For BMRB entry 18152: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 7 (Q): N 122.485 122.485 125.574 -3.089 RESID 7 (Q): CA 55.218 55.218 56.845 -1.627 RESID 7 (Q): CB 28.842 28.842 29.071 -0.229 RESID 7 (Q): H 8.175 8.175 8.591 -0.416 RESID 8 (T): N 115.244 115.244 114.123 1.121 RESID 8 (T): HA 4.189 4.189 4.332 -0.143 RESID 8 (T): C 173.961 173.961 174.621 -0.660 RESID 8 (T): CA 61.486 61.486 62.672 -1.187 RESID 8 (T): CB 69.316 69.316 69.020 0.296 RESID 8 (T): H 8.027 8.027 8.212 -0.185 RESID 9 (E): N 123.496 123.496 122.710 0.786 RESID 9 (E): HA 4.060 4.060 4.461 -0.401 RESID 9 (E): C 175.555 175.555 175.532 0.023 RESID 9 (E): CA 55.868 55.868 55.869 -0.001 RESID 9 (E): CB 29.611 29.611 30.933 -1.321 RESID 9 (E): H 8.225 8.225 8.379 -0.154 RESID 10 (H): N 119.084 119.084 117.416 1.668 RESID 10 (H): HA 4.384 4.384 4.399 -0.015 RESID 10 (H): C 173.742 173.742 174.377 -0.635 RESID 10 (H): CA 53.932 53.932 55.939 -2.007 RESID 10 (H): CB 28.922 28.922 29.640 -0.718 RESID 10 (H): H 7.357 7.357 8.098 -0.741 RESID 11 (K): N 121.509 121.509 125.203 -3.694 RESID 11 (K): HA 4.469 4.469 4.621 -0.152 RESID 11 (K): C 176.210 176.210 175.725 0.485 RESID 11 (K): CA 54.245 54.245 54.886 -0.641 RESID 11 (K): CB 33.548 33.548 35.685 -2.137 RESID 11 (K): H 8.409 8.409 8.066 0.343 RESID 12 (E): N 123.025 123.025 123.017 0.008 RESID 12 (E): HA 4.240 4.240 4.287 -0.047 RESID 12 (E): C 178.023 178.023 177.454 0.569 RESID 12 (E): CA 58.350 58.350 58.348 0.002 RESID 12 (E): CB 29.254 29.254 29.477 -0.223 RESID 12 (E): H 8.929 8.929 9.055 -0.126 RESID 13 (G): N 113.216 113.216 113.288 -0.072 RESID 13 (G): C 174.141 174.141 174.370 -0.229 RESID 13 (G): CA 45.243 45.243 45.224 0.019 RESID 13 (G): H 9.714 9.714 9.238 0.476 RESID 14 (E): N 120.782 120.782 120.744 0.038 RESID 14 (E): HA 4.472 4.472 4.775 -0.303 RESID 14 (E): C 176.436 176.436 175.519 0.917 RESID 14 (E): CA 55.641 55.641 54.418 1.223 RESID 14 (E): CB 30.989 30.989 32.794 -1.805 RESID 14 (E): H 8.289 8.289 7.893 0.396 RESID 15 (K): N 125.126 125.126 126.465 -1.339 RESID 15 (K): HA 4.100 4.100 3.808 0.292 RESID 15 (K): C 176.970 176.970 176.372 0.598 RESID 15 (K): CA 57.098 57.098 57.590 -0.492 RESID 15 (K): CB 31.680 31.680 31.739 -0.059 RESID 15 (K): H 8.978 8.978 9.014 -0.036 RESID 16 (V): N 119.214 119.214 122.830 -3.616 RESID 16 (V): HA 4.572 4.572 4.238 0.334 RESID 16 (V): C 174.148 174.148 174.311 -0.163 RESID 16 (V): CA 60.141 60.141 61.590 -1.449 RESID 16 (V): CB 34.881 34.881 33.210 1.671 RESID 16 (V): H 8.976 8.976 7.948 1.028 RESID 17 (A): N 121.368 121.368 120.042 1.326 RESID 17 (A): HA 5.186 5.186 4.973 0.213 RESID 17 (A): C 174.664 174.664 174.663 0.001 RESID 17 (A): CA 51.098 51.098 50.173 0.925 RESID 17 (A): CB 22.853 22.853 22.314 0.539 RESID 17 (A): H 8.069 8.069 7.447 0.622 RESID 18 (M): N 116.475 116.475 120.149 -3.674 RESID 18 (M): HA 5.303 5.303 4.864 0.439 RESID 18 (M): C 174.413 174.413 174.105 0.308 RESID 18 (M): CA 53.607 53.607 54.436 -0.829 RESID 18 (M): CB 35.038 35.038 36.675 -1.637 RESID 18 (M): H 8.142 8.142 8.253 -0.111 RESID 19 (L): N 126.244 126.244 127.222 -0.978 RESID 19 (L): HA 5.268 5.268 5.187 0.081 RESID 19 (L): C 173.617 173.617 174.256 -0.639 RESID 19 (L): CA 52.851 52.851 53.946 -1.095 RESID 19 (L): CB 44.705 44.705 44.672 0.034 RESID 19 (L): H 9.369 9.369 9.302 0.067 RESID 20 (N): N 126.596 126.596 125.532 1.064 RESID 20 (N): HA 5.340 5.340 5.484 -0.144 RESID 20 (N): C 174.316 174.316 173.710 0.606 RESID 20 (N): CA 51.344 51.344 51.855 -0.511 RESID 20 (N): CB 40.972 40.972 42.661 -1.689 RESID 20 (N): H 10.032 10.032 9.411 0.621 RESID 21 (I): N 123.799 123.799 125.157 -1.358 RESID 21 (I): HA 4.829 4.829 4.898 -0.069 RESID 21 (I): C 174.409 174.409 174.307 0.102 RESID 21 (I): CA 58.243 58.243 58.130 0.113 RESID 21 (I): CB 37.477 37.477 39.545 -2.068 RESID 21 (I): H 8.614 8.614 9.273 -0.659 RESID 22 (P): HA 4.178 4.178 4.380 -0.202 RESID 22 (P): CA 65.629 65.629 65.335 0.294 RESID 22 (P): CB 31.806 31.806 32.022 -0.216 RESID 23 (K): N 118.170 118.170 118.959 -0.789 RESID 23 (K): HA 3.943 3.943 4.147 -0.204 RESID 23 (K): C 177.231 177.231 177.807 -0.576 RESID 23 (K): CA 58.643 58.643 58.950 -0.307 RESID 23 (K): CB 33.171 33.171 32.423 0.748 RESID 23 (K): H 9.365 9.365 8.360 1.005 RESID 24 (L): N 111.984 111.984 116.600 -4.616 RESID 24 (L): HA 4.319 4.319 4.513 -0.194 RESID 24 (L): C 175.562 175.562 175.895 -0.333 RESID 24 (L): CA 52.965 52.965 54.083 -1.118 RESID 24 (L): CB 42.473 42.473 41.516 0.957 RESID 24 (L): H 6.919 6.919 8.136 -1.217 RESID 25 (K): N 115.814 115.814 116.576 -0.762 RESID 25 (K): HA 3.849 3.849 4.032 -0.183 RESID 25 (K): C 175.297 175.297 175.573 -0.276 RESID 25 (K): CA 56.598 56.598 57.464 -0.866 RESID 25 (K): CB 28.918 28.918 30.083 -1.165 RESID 25 (K): H 7.912 7.912 7.221 0.691 RESID 26 (K): N 115.145 115.145 119.197 -4.052 RESID 26 (K): HA 4.559 4.559 4.385 0.174 RESID 26 (K): C 173.961 173.961 175.004 -1.043 RESID 26 (K): CA 53.788 53.788 54.944 -1.156 RESID 26 (K): CB 37.483 37.483 35.573 1.910 RESID 26 (K): H 6.765 6.765 7.829 -1.064 RESID 27 (K): N 119.758 119.758 120.895 -1.137 RESID 27 (K): HA 5.452 5.452 5.185 0.267 RESID 27 (K): C 175.482 175.482 175.412 0.070 RESID 27 (K): CA 53.883 53.883 55.077 -1.194 RESID 27 (K): CB 35.855 35.855 35.188 0.667 RESID 27 (K): H 7.885 7.885 8.084 -0.199 RESID 28 (F): N 119.077 119.077 121.274 -2.197 RESID 28 (F): HA 4.871 4.871 4.866 0.005 RESID 28 (F): C 175.477 175.477 174.467 1.010 RESID 28 (F): CA 56.100 56.100 56.863 -0.763 RESID 28 (F): CB 42.734 42.734 44.006 -1.272 RESID 28 (F): H 9.397 9.397 9.512 -0.115 RESID 29 (S): N 121.189 121.189 118.052 3.137 RESID 29 (S): HA 4.848 4.848 4.534 0.314 RESID 29 (S): C 172.010 172.010 173.573 -1.563 RESID 29 (S): CA 59.961 59.961 57.973 1.988 RESID 29 (S): CB 64.433 64.433 63.833 0.600 RESID 29 (S): H 9.010 9.010 8.797 0.213 RESID 30 (I): N 120.881 120.881 125.935 -5.054 RESID 30 (I): HA 4.942 4.942 4.467 0.475 RESID 30 (I): C 174.874 174.874 174.342 0.532 RESID 30 (I): CA 57.775 57.775 59.870 -2.095 RESID 30 (I): CB 38.001 38.001 38.836 -0.835 RESID 30 (I): H 8.084 8.084 8.064 0.020 RESID 31 (Y): N 127.573 127.573 125.839 1.734 RESID 31 (Y): HA 5.299 5.299 4.996 0.303 RESID 31 (Y): C 174.806 174.806 175.636 -0.830 RESID 31 (Y): CA 56.120 56.120 56.391 -0.271 RESID 31 (Y): CB 41.139 41.139 40.980 0.159 RESID 31 (Y): H 9.174 9.174 8.589 0.585 RESID 32 (W): N 121.993 121.993 123.325 -1.332 RESID 32 (W): HA 4.583 4.583 4.449 0.134 RESID 32 (W): C 175.194 175.194 176.024 -0.830 RESID 32 (W): CA 57.396 57.396 59.072 -1.675 RESID 32 (W): CB 29.670 29.670 30.587 -0.917 RESID 32 (W): H 9.007 9.007 9.291 -0.284 RESID 33 (G): N 120.470 120.470 112.926 7.544 RESID 33 (G): C 171.936 171.936 171.825 0.111 RESID 33 (G): CA 44.532 44.532 44.397 0.135 RESID 33 (G): H 7.758 7.758 7.370 0.388 RESID 34 (A): N 120.239 120.239 124.173 -3.934 RESID 34 (A): HA 4.447 4.447 4.334 0.113 RESID 34 (A): C 176.174 176.174 176.194 -0.020 RESID 34 (A): CA 49.913 49.913 50.541 -0.628 RESID 34 (A): CB 18.955 18.955 20.062 -1.107 RESID 34 (A): H 7.883 7.883 7.846 0.037 RESID 35 (D): N 118.828 118.828 124.742 -5.914 RESID 35 (D): HA 4.450 4.450 4.437 0.013 RESID 35 (D): C 175.990 175.990 175.847 0.143 RESID 35 (D): CA 53.030 53.030 54.660 -1.629 RESID 35 (D): CB 41.508 41.508 41.318 0.190 RESID 35 (D): H 7.944 7.944 8.171 -0.227 RESID 36 (D): N 121.051 121.051 123.544 -2.493 RESID 36 (D): HA 4.335 4.335 4.359 -0.024 RESID 36 (D): C 177.296 177.296 176.922 0.374 RESID 36 (D): CA 55.183 55.183 54.608 0.575 RESID 36 (D): CB 39.837 39.837 41.126 -1.289 RESID 36 (D): H 8.509 8.509 8.517 -0.008 RESID 37 (A): N 119.568 119.568 121.215 -1.647 RESID 37 (A): HA 4.060 4.060 4.151 -0.091 RESID 37 (A): C 179.598 179.598 177.671 1.927 RESID 37 (A): CA 53.967 53.967 53.849 0.118 RESID 37 (A): CB 18.009 18.009 18.953 -0.944 RESID 37 (A): H 8.169 8.169 7.810 0.359 RESID 38 (T): HA 3.850 3.850 4.363 -0.513 RESID 38 (T): CA 68.437 68.437 60.270 8.167 RESID 38 (T): CB 72.916 72.916 70.076 2.840 RESID 38 (T): H 7.621 7.621 7.271 0.350 RESID 42 (G): N 106.310 106.310 107.120 -0.810 RESID 42 (G): CA 46.480 46.480 45.143 1.337 RESID 43 (V): N 121.961 121.961 120.849 1.112 RESID 43 (V): HA 4.481 4.481 4.916 -0.435 RESID 43 (V): C 174.308 174.308 174.684 -0.376 RESID 43 (V): CA 61.079 61.079 60.778 0.301 RESID 43 (V): CB 32.911 32.911 34.475 -1.564 RESID 43 (V): H 8.247 8.247 7.828 0.419 RESID 44 (G): N 114.325 114.325 113.228 1.097 RESID 44 (G): C 172.465 172.465 171.865 0.600 RESID 44 (G): CA 43.458 43.458 43.782 -0.324 RESID 44 (G): H 9.063 9.063 8.261 0.802 RESID 45 (M): N 125.031 125.031 121.127 3.904 RESID 45 (M): HA 4.742 4.742 5.122 -0.380 RESID 45 (M): C 173.873 173.873 174.313 -0.440 RESID 45 (M): CA 54.084 54.084 52.267 1.817 RESID 45 (M): CB 34.548 34.548 34.968 -0.420 RESID 45 (M): H 8.966 8.966 8.880 0.086 RESID 46 (F): N 127.637 127.637 127.623 0.014 RESID 46 (F): HA 3.611 3.611 4.253 -0.642 RESID 46 (F): C 175.023 175.023 174.771 0.252 RESID 46 (F): CA 59.286 59.286 59.158 0.127 RESID 46 (F): CB 40.644 40.644 39.661 0.983 RESID 46 (F): H 8.790 8.790 8.193 0.597 RESID 47 (V): N 130.695 130.695 128.356 2.339 RESID 47 (V): HA 3.663 3.663 4.253 -0.590 RESID 47 (V): C 174.235 174.235 174.009 0.226 RESID 47 (V): CA 61.455 61.455 60.397 1.058 RESID 47 (V): CB 32.002 32.002 32.919 -0.917 RESID 47 (V): H 7.942 7.942 7.703 0.239 RESID 48 (S): N 120.391 120.391 123.470 -3.079 RESID 48 (S): HA 4.626 4.626 4.772 -0.146 RESID 48 (S): C 173.167 173.167 173.040 0.127 RESID 48 (S): CA 57.384 57.384 57.228 0.156 RESID 48 (S): CB 65.720 65.720 65.899 -0.179 RESID 48 (S): H 7.971 7.971 8.773 -0.802 RESID 49 (D): N 117.498 117.498 120.225 -2.727 RESID 49 (D): HA 4.603 4.603 4.612 -0.009 RESID 49 (D): C 174.539 174.539 176.895 -2.356 RESID 49 (D): CA 55.222 55.222 56.091 -0.869 RESID 49 (D): CB 40.206 40.206 41.293 -1.087 RESID 49 (D): H 8.701 8.701 8.885 -0.184 RESID 50 (V): N 109.465 109.465 109.342 0.123 RESID 50 (V): HA 4.455 4.455 4.466 -0.011 RESID 50 (V): C 174.487 174.487 176.002 -1.515 RESID 50 (V): CA 60.840 60.840 62.262 -1.422 RESID 50 (V): CB 32.067 32.067 33.448 -1.381 RESID 50 (V): H 7.770 7.770 7.475 0.295 RESID 51 (T): N 110.572 110.572 115.644 -5.072 RESID 51 (T): HA 5.293 5.293 4.523 0.770 RESID 51 (T): C 174.591 174.591 174.526 0.065 RESID 51 (T): CA 58.487 58.487 61.955 -3.468 RESID 51 (T): CB 71.674 71.674 69.812 1.862 RESID 51 (T): H 7.095 7.095 7.881 -0.786 RESID 52 (T): N 109.706 109.706 118.345 -8.639 RESID 52 (T): HA 4.988 4.988 4.888 0.100 RESID 52 (T): C 177.060 177.060 173.125 3.935 RESID 52 (T): CA 59.777 59.777 60.415 -0.638 RESID 52 (T): CB 72.911 72.911 71.696 1.215 RESID 52 (T): H 8.836 8.836 8.883 -0.047 RESID 53 (T): N 113.970 113.970 114.574 -0.604 RESID 53 (T): HA 4.601 4.601 4.797 -0.196 RESID 53 (T): C 176.085 176.085 173.125 2.960 RESID 53 (T): CA 60.920 60.920 58.486 2.434 RESID 53 (T): CB 67.192 67.192 69.844 -2.652 RESID 53 (T): H 8.857 8.857 8.263 0.594 RESID 54 (P): HA 4.023 4.023 4.568 -0.545 RESID 54 (P): CA 64.658 64.658 62.534 2.124 RESID 54 (P): CB 29.665 29.665 30.203 -0.538 RESID 55 (S): N 105.932 105.932 115.289 -9.357 RESID 55 (S): HA 4.448 4.448 4.293 0.155 RESID 55 (S): C 176.253 176.253 174.202 2.051 RESID 55 (S): CA 58.086 58.086 57.828 0.258 RESID 55 (S): CB 62.950 62.950 64.524 -1.574 RESID 55 (S): H 6.879 6.879 7.768 -0.889 RESID 56 (G): N 109.826 109.826 109.712 0.114 RESID 56 (G): C 175.832 175.832 174.011 1.821 RESID 56 (G): CA 45.213 45.213 45.454 -0.241 RESID 56 (G): H 7.733 7.733 7.563 0.170 RESID 57 (G): N 105.805 105.805 110.437 -4.632 RESID 57 (G): C 172.905 172.905 173.481 -0.576 RESID 57 (G): CA 46.480 46.480 45.533 0.947 RESID 57 (G): H 7.481 7.481 8.586 -1.105 RESID 58 (G): N 109.086 109.086 110.011 -0.925 RESID 58 (G): C 172.807 172.807 172.573 0.234 RESID 58 (G): CA 43.642 43.642 44.548 -0.906 RESID 58 (G): H 7.549 7.549 7.863 -0.314 RESID 59 (H): N 127.776 127.776 121.279 6.497 RESID 59 (H): HA 5.162 5.162 4.756 0.406 RESID 59 (H): C 174.930 174.930 174.280 0.650 RESID 59 (H): CA 52.820 52.820 55.264 -2.444 RESID 59 (H): CB 30.250 30.250 30.321 -0.071 RESID 59 (H): H 9.517 9.517 8.760 0.757 RESID 60 (T): N 127.768 127.768 125.232 2.536 RESID 60 (T): HA 4.870 4.870 4.964 -0.094 RESID 60 (T): C 171.847 171.847 173.144 -1.297 RESID 60 (T): CA 61.358 61.358 62.291 -0.933 RESID 60 (T): CB 69.821 69.821 69.740 0.081 RESID 60 (T): H 9.769 9.769 9.193 0.576 RESID 61 (V): N 126.493 126.493 128.050 -1.557 RESID 61 (V): HA 4.641 4.641 5.040 -0.399 RESID 61 (V): C 173.794 173.794 174.435 -0.641 RESID 61 (V): CA 59.808 59.808 60.656 -0.848 RESID 61 (V): CB 33.334 33.334 34.248 -0.914 RESID 61 (V): H 8.534 8.534 8.303 0.231 RESID 62 (L): N 126.342 126.342 127.859 -1.517 RESID 62 (L): HA 5.345 5.345 4.858 0.487 RESID 62 (L): C 175.554 175.554 175.074 0.480 RESID 62 (L): CA 51.143 51.143 53.205 -2.062 RESID 62 (L): CB 43.344 43.344 44.760 -1.416 RESID 62 (L): H 9.284 9.284 9.434 -0.150 RESID 63 (S): N 116.370 116.370 117.605 -1.235 RESID 63 (S): HA 5.328 5.328 5.841 -0.513 RESID 63 (S): C 174.576 174.576 173.737 0.839 RESID 63 (S): CA 54.893 54.893 56.001 -1.108 RESID 63 (S): CB 64.901 64.901 65.219 -0.318 RESID 63 (S): H 9.117 9.117 8.463 0.654 RESID 64 (G): N 111.783 111.783 113.483 -1.700 RESID 64 (G): C 173.058 173.058 171.641 1.417 RESID 64 (G): CA 45.547 45.547 44.572 0.975 RESID 64 (G): H 8.723 8.723 8.212 0.511 RESID 74 (G): C 173.703 173.703 175.676 -1.973 RESID 74 (G): CA 45.507 45.507 45.671 -0.164 RESID 75 (Q): N 116.093 116.093 119.504 -3.411 RESID 75 (Q): HA 4.229 4.229 4.210 0.019 RESID 75 (Q): C 177.319 177.319 176.957 0.362 RESID 75 (Q): CA 56.016 56.016 58.022 -2.006 RESID 75 (Q): CB 29.310 29.310 29.503 -0.193 RESID 75 (Q): H 7.598 7.598 7.743 -0.145 RESID 76 (L): N 117.894 117.894 119.681 -1.787 RESID 76 (L): HA 4.373 4.373 4.377 -0.004 RESID 76 (L): C 175.639 175.639 175.456 0.183 RESID 76 (L): CA 54.578 54.578 54.830 -0.252 RESID 76 (L): CB 41.720 41.720 40.167 1.553 RESID 76 (L): H 7.285 7.285 7.518 -0.233 RESID 77 (K): N 122.287 122.287 122.192 0.095 RESID 77 (K): HA 4.545 4.545 4.503 0.042 RESID 77 (K): C 175.553 175.553 176.087 -0.534 RESID 77 (K): CA 53.336 53.336 55.805 -2.469 RESID 77 (K): CB 36.380 36.380 34.560 1.820 RESID 77 (K): H 9.513 9.513 7.633 1.880 RESID 78 (E): N 118.949 118.949 122.411 -3.462 RESID 78 (E): HA 3.523 3.523 4.322 -0.799 RESID 78 (E): C 177.053 177.053 176.629 0.424 RESID 78 (E): CA 59.205 59.205 58.472 0.733 RESID 78 (E): CB 28.284 28.284 29.601 -1.317 RESID 78 (E): H 8.900 8.900 8.798 0.102 RESID 79 (K): N 114.843 114.843 116.138 -1.295 RESID 79 (K): HA 3.751 3.751 4.285 -0.534 RESID 79 (K): C 176.434 176.434 176.573 -0.139 RESID 79 (K): CA 59.231 59.231 56.667 2.563 RESID 79 (K): CB 29.657 29.657 32.260 -2.603 RESID 79 (K): H 8.909 8.909 7.887 1.022 RESID 80 (D): N 119.664 119.664 120.250 -0.586 RESID 80 (D): HA 4.946 4.946 4.757 0.189 RESID 80 (D): C 175.886 175.886 174.752 1.134 RESID 80 (D): CA 55.661 55.661 54.462 1.199 RESID 80 (D): CB 41.782 41.782 42.471 -0.689 RESID 80 (D): H 8.052 8.052 7.537 0.515 RESID 81 (T): N 111.597 111.597 113.135 -1.538 RESID 81 (T): HA 5.321 5.321 4.794 0.527 RESID 81 (T): C 174.221 174.221 173.355 0.866 RESID 81 (T): CA 61.103 61.103 60.873 0.230 RESID 81 (T): CB 71.264 71.264 72.166 -0.902 RESID 81 (T): H 8.083 8.083 8.222 -0.139 RESID 82 (L): N 120.358 120.358 123.475 -3.117 RESID 82 (L): HA 4.836 4.836 4.773 0.063 RESID 82 (L): C 174.850 174.850 175.840 -0.990 RESID 82 (L): CA 53.721 53.721 54.043 -0.322 RESID 82 (L): CB 45.655 45.655 44.085 1.570 RESID 82 (L): H 8.684 8.684 8.359 0.325 RESID 83 (V): N 121.834 121.834 124.772 -2.938 RESID 83 (V): HA 5.269 5.269 5.353 -0.084 RESID 83 (V): C 174.766 174.766 175.089 -0.323 RESID 83 (V): CA 61.157 61.157 60.523 0.634 RESID 83 (V): CB 34.923 34.923 32.622 2.301 RESID 83 (V): H 8.670 8.670 9.316 -0.646 RESID 84 (L): N 129.811 129.811 128.955 0.856 RESID 84 (L): HA 5.647 5.647 5.378 0.269 RESID 84 (L): C 175.644 175.644 176.214 -0.570 RESID 84 (L): CA 53.160 53.160 53.400 -0.240 RESID 84 (L): CB 46.815 46.815 44.409 2.406 RESID 84 (L): H 10.025 10.025 9.525 0.500 RESID 85 (E): N 125.273 125.273 124.036 1.237 RESID 85 (E): HA 5.293 5.293 5.459 -0.166 RESID 85 (E): C 175.910 175.910 175.478 0.432 RESID 85 (E): CA 54.716 54.716 55.224 -0.508 RESID 85 (E): CB 30.904 30.904 31.576 -0.672 RESID 85 (E): H 9.117 9.117 9.081 0.036 RESID 86 (Y): N 125.299 125.299 126.856 -1.557 RESID 86 (Y): HA 4.825 4.825 4.781 0.044 RESID 86 (Y): C 174.077 174.077 174.875 -0.798 RESID 86 (Y): CA 57.516 57.516 57.574 -0.058 RESID 86 (Y): CB 41.720 41.720 42.495 -0.775 RESID 86 (Y): H 9.056 9.056 9.452 -0.396 RESID 87 (D): N 131.006 131.006 129.757 1.249 RESID 87 (D): HA 3.921 3.921 4.330 -0.409 RESID 87 (D): C 171.773 171.773 175.625 -3.852 RESID 87 (D): CA 54.613 54.613 55.515 -0.902 RESID 87 (D): CB 39.659 39.659 39.677 -0.018 RESID 87 (D): H 9.071 9.071 9.461 -0.390 RESID 88 (N): N 109.843 109.843 111.945 -2.102 RESID 88 (N): HA 4.159 4.159 4.386 -0.227 RESID 88 (N): C 173.995 173.995 173.835 0.160 RESID 88 (N): CA 54.528 54.528 54.786 -0.258 RESID 88 (N): CB 37.383 37.383 38.541 -1.158 RESID 88 (N): H 8.613 8.613 8.824 -0.211 RESID 89 (K): N 119.021 119.021 118.754 0.267 RESID 89 (K): HA 4.714 4.714 4.881 -0.167 RESID 89 (K): C 174.644 174.644 175.597 -0.953 RESID 89 (K): CA 55.133 55.133 55.401 -0.268 RESID 89 (K): CB 36.460 36.460 35.876 0.584 RESID 89 (K): H 7.903 7.903 7.883 0.020 RESID 90 (T): N 117.141 117.141 119.969 -2.828 RESID 90 (T): HA 4.819 4.819 5.426 -0.607 RESID 90 (T): C 172.823 172.823 174.131 -1.308 RESID 90 (T): CA 61.745 61.745 60.895 0.850 RESID 90 (T): CB 69.709 69.709 69.507 0.202 RESID 90 (T): H 8.451 8.451 8.863 -0.412 RESID 91 (Y): N 127.333 127.333 127.621 -0.288 RESID 91 (Y): HA 4.620 4.620 4.709 -0.089 RESID 91 (Y): C 174.313 174.313 175.603 -1.290 RESID 91 (Y): CA 56.764 56.764 57.075 -0.311 RESID 91 (Y): CB 41.054 41.054 40.533 0.521 RESID 91 (Y): H 9.552 9.552 9.987 -0.435 RESID 92 (T): N 117.709 117.709 120.712 -3.003 RESID 92 (T): HA 4.941 4.941 4.708 0.233 RESID 92 (T): C 172.464 172.464 173.396 -0.932 RESID 92 (T): CA 61.320 61.320 61.472 -0.152 RESID 92 (T): CB 69.546 69.546 68.731 0.815 RESID 92 (T): H 8.705 8.705 9.251 -0.546 RESID 93 (Y): N 122.946 122.946 125.507 -2.561 RESID 93 (Y): HA 5.431 5.431 5.453 -0.022 RESID 93 (Y): C 174.846 174.846 175.660 -0.814 RESID 93 (Y): CA 55.804 55.804 56.434 -0.629 RESID 93 (Y): CB 42.627 42.627 42.770 -0.143 RESID 93 (Y): H 9.381 9.381 9.237 0.144 RESID 94 (E): N 121.240 121.240 120.788 0.452 RESID 94 (E): HA 4.901 4.901 5.033 -0.132 RESID 94 (E): C 177.060 177.060 175.569 1.491 RESID 94 (E): CA 54.073 54.073 54.514 -0.441 RESID 94 (E): CB 33.787 33.787 34.272 -0.485 RESID 94 (E): H 9.100 9.100 9.131 -0.031 RESID 95 (I): N 128.525 128.525 127.277 1.248 RESID 95 (I): HA 3.737 3.737 4.147 -0.410 RESID 95 (I): C 176.261 176.261 176.675 -0.414 RESID 95 (I): CA 64.664 64.664 63.544 1.120 RESID 95 (I): CB 37.472 37.472 37.255 0.217 RESID 95 (I): H 9.293 9.293 8.718 0.575 RESID 96 (Q): N 127.221 127.221 127.955 -0.734 RESID 96 (Q): HA 4.831 4.831 4.407 0.424 RESID 96 (Q): C 174.674 174.674 175.955 -1.281 RESID 96 (Q): CA 54.632 54.632 56.995 -2.363 RESID 96 (Q): CB 31.165 31.165 30.511 0.654 RESID 96 (Q): H 10.106 10.106 8.764 1.342 RESID 97 (K): N 120.717 120.717 118.395 2.322 RESID 97 (K): HA 4.658 4.658 4.580 0.078 RESID 97 (K): C 173.200 173.200 174.218 -1.018 RESID 97 (K): CA 56.528 56.528 55.957 0.571 RESID 97 (K): CB 36.462 36.462 35.466 0.996 RESID 97 (K): H 7.958 7.958 7.508 0.450 RESID 98 (I): N 125.089 125.089 124.166 0.923 RESID 98 (I): HA 5.221 5.221 4.670 0.551 RESID 98 (I): C 175.821 175.821 175.887 -0.066 RESID 98 (I): CA 60.078 60.078 60.282 -0.204 RESID 98 (I): CB 42.082 42.082 40.074 2.008 RESID 98 (I): H 8.458 8.458 8.574 -0.116 RESID 99 (W): N 129.003 129.003 127.518 1.485 RESID 99 (W): HA 4.661 4.661 4.970 -0.309 RESID 99 (W): C 170.353 170.353 172.880 -2.527 RESID 99 (W): CA 56.388 56.388 55.659 0.729 RESID 99 (W): CB 31.158 31.158 30.594 0.564 RESID 99 (W): H 9.291 9.291 8.131 1.160 RESID 100 (I): N 117.739 117.739 119.394 -1.655 RESID 100 (I): HA 4.616 4.616 4.650 -0.034 RESID 100 (I): C 176.258 176.258 175.251 1.007 RESID 100 (I): CA 58.973 58.973 60.168 -1.195 RESID 100 (I): CB 40.734 40.734 41.088 -0.354 RESID 100 (I): H 7.778 7.778 8.359 -0.581 RESID 101 (T): N 120.676 120.676 119.989 0.687 RESID 101 (T): HA 4.755 4.755 4.757 -0.002 RESID 101 (T): C 172.069 172.069 172.705 -0.636 RESID 101 (T): CA 57.557 57.557 59.386 -1.829 RESID 101 (T): CB 70.656 70.656 71.328 -0.672 RESID 101 (T): H 8.587 8.587 8.522 0.065 RESID 102 (H): N 119.885 119.885 120.648 -0.763 RESID 102 (H): HA 5.401 5.401 4.828 0.573 RESID 102 (H): C 176.781 176.781 176.921 -0.140 RESID 102 (H): CA 54.482 54.482 57.264 -2.782 RESID 102 (H): CB 31.240 31.240 30.724 0.516 RESID 102 (H): H 8.194 8.194 8.659 -0.465 RESID 103 (A): N 121.632 121.632 125.199 -3.567 RESID 103 (A): HA 3.710 3.710 4.137 -0.427 RESID 103 (A): C 177.587 177.587 177.182 0.405 RESID 103 (A): CA 54.899 54.899 53.855 1.044 RESID 103 (A): CB 17.981 17.981 19.162 -1.181 RESID 103 (A): H 8.405 8.405 8.383 0.022 RESID 104 (D): N 114.513 114.513 114.924 -0.411 RESID 104 (D): HA 4.603 4.603 4.585 0.018 RESID 104 (D): C 175.283 175.283 175.528 -0.245 RESID 104 (D): CA 53.070 53.070 52.860 0.210 RESID 104 (D): CB 40.034 40.034 40.647 -0.613 RESID 104 (D): H 8.314 8.314 8.057 0.257 RESID 105 (D): N 119.184 119.184 121.409 -2.225 RESID 105 (D): HA 4.170 4.170 4.655 -0.485 RESID 105 (D): C 177.674 177.674 176.988 0.686 RESID 105 (D): CA 54.268 54.268 53.400 0.868 RESID 105 (D): CB 39.846 39.846 40.936 -1.090 RESID 105 (D): H 7.043 7.043 7.651 -0.608 RESID 106 (R): N 127.998 127.998 126.998 1.000 RESID 106 (R): HA 4.368 4.368 4.125 0.243 RESID 106 (R): C 177.709 177.709 177.962 -0.253 RESID 106 (R): CA 55.888 55.888 58.245 -2.357 RESID 106 (R): CB 29.264 29.264 29.829 -0.565 RESID 106 (R): H 8.921 8.921 8.125 0.796 RESID 107 (T): N 111.880 111.880 114.858 -2.978 RESID 107 (T): HA 4.139 4.139 4.137 0.002 RESID 107 (T): C 173.548 173.548 175.454 -1.906 RESID 107 (T): CA 62.350 62.350 65.296 -2.946 RESID 107 (T): CB 68.935 68.935 68.460 0.475 RESID 107 (T): H 8.857 8.857 8.105 0.752 RESID 108 (V): N 118.971 118.971 118.075 0.896 RESID 108 (V): HA 3.942 3.942 4.284 -0.342 RESID 108 (V): C 176.853 176.853 175.412 1.441 RESID 108 (V): CA 63.878 63.878 63.384 0.494 RESID 108 (V): CB 32.470 32.470 32.276 0.195 RESID 108 (V): H 6.811 6.811 7.525 -0.714 RESID 109 (I): N 120.334 120.334 118.945 1.389 RESID 109 (I): HA 3.438 3.438 4.027 -0.589 RESID 109 (I): C 173.191 173.191 175.953 -2.762 RESID 109 (I): CA 60.963 60.963 59.588 1.375 RESID 109 (I): CB 33.933 33.933 37.147 -3.213 RESID 109 (I): H 8.053 8.053 7.734 0.319 RESID 110 (I): N 118.981 118.981 118.343 0.638 RESID 110 (I): HA 4.542 4.542 4.283 0.259 RESID 110 (I): C 174.405 174.405 175.031 -0.626 RESID 110 (I): CA 57.932 57.932 59.158 -1.226 RESID 110 (I): CB 42.146 42.146 38.385 3.761 RESID 110 (I): H 6.877 6.877 7.511 -0.634 RESID 111 (K): N 123.307 123.307 119.324 3.983 RESID 111 (K): HA 4.609 4.609 4.751 -0.142 RESID 111 (K): C 176.528 176.528 176.205 0.323 RESID 111 (K): CA 56.695 56.695 55.229 1.466 RESID 111 (K): CB 33.092 33.092 33.843 -0.751 RESID 111 (K): H 8.492 8.492 7.977 0.515 RESID 112 (K): N 121.425 121.425 123.992 -2.567 RESID 112 (K): HA 4.706 4.706 4.382 0.324 RESID 112 (K): C 175.996 175.996 175.728 0.268 RESID 112 (K): CA 53.271 53.271 54.971 -1.700 RESID 112 (K): CB 36.089 36.089 34.441 1.648 RESID 112 (K): H 8.351 8.351 8.826 -0.475 RESID 113 (E): N 119.533 119.533 124.149 -4.616 RESID 113 (E): HA 4.372 4.372 4.156 0.216 RESID 113 (E): C 174.477 174.477 175.678 -1.201 RESID 113 (E): CA 55.175 55.175 57.172 -1.997 RESID 113 (E): CB 29.097 29.097 29.801 -0.704 RESID 113 (E): H 8.815 8.815 8.890 -0.075 RESID 114 (E): N 117.843 117.843 117.039 0.804 RESID 114 (E): HA 4.701 4.701 4.683 0.018 RESID 114 (E): C 172.378 172.378 173.985 -1.607 RESID 114 (E): CA 52.633 52.633 52.818 -0.185 RESID 114 (E): CB 30.487 30.487 30.523 -0.036 RESID 114 (E): H 7.426 7.426 7.643 -0.217 RESID 115 (P): HA 4.725 4.725 5.022 -0.297 RESID 115 (P): CA 62.352 62.352 63.010 -0.658 RESID 115 (P): CB 30.706 30.706 31.131 -0.425 RESID 116 (I): N 130.464 130.464 123.666 6.798 RESID 116 (I): HA 4.785 4.785 4.846 -0.061 RESID 116 (I): C 172.992 172.992 174.460 -1.468 RESID 116 (I): CA 56.976 56.976 58.667 -1.691 RESID 116 (I): CB 41.420 41.420 41.047 0.373 RESID 116 (I): H 7.830 7.830 8.433 -0.603 RESID 117 (L): N 128.504 128.504 129.771 -1.267 RESID 117 (L): HA 5.307 5.307 5.139 0.168 RESID 117 (L): C 174.488 174.488 175.235 -0.747 RESID 117 (L): CA 52.062 52.062 53.114 -1.052 RESID 117 (L): CB 45.447 45.447 44.099 1.348 RESID 117 (L): H 8.838 8.838 8.998 -0.160 RESID 118 (T): N 125.436 125.436 123.653 1.783 RESID 118 (T): HA 5.417 5.417 5.121 0.296 RESID 118 (T): C 173.169 173.169 172.879 0.290 RESID 118 (T): CA 60.596 60.596 61.176 -0.580 RESID 118 (T): CB 68.558 68.558 70.243 -1.685 RESID 118 (T): H 8.938 8.938 9.247 -0.309 RESID 119 (L): N 128.310 128.310 129.789 -1.479 RESID 119 (L): HA 5.103 5.103 5.244 -0.141 RESID 119 (L): C 174.404 174.404 174.838 -0.434 RESID 119 (L): CA 52.439 52.439 53.376 -0.937 RESID 119 (L): CB 44.373 44.373 44.710 -0.337 RESID 119 (L): H 9.280 9.280 9.042 0.238 RESID 120 (T): N 117.635 117.635 121.426 -3.791 RESID 120 (T): HA 5.590 5.590 5.673 -0.083 RESID 120 (T): C 172.735 172.735 174.011 -1.276 RESID 120 (T): CA 57.360 57.360 59.983 -2.623 RESID 120 (T): CB 70.136 70.136 70.245 -0.109 RESID 120 (T): H 8.640 8.640 9.319 -0.679 RESID 121 (T): N 116.149 116.149 121.230 -5.081 RESID 121 (T): HA 4.766 4.766 5.537 -0.771 RESID 121 (T): C 174.145 174.145 173.275 0.870 RESID 121 (T): CA 59.550 59.550 59.684 -0.134 RESID 121 (T): CB 71.701 71.701 71.246 0.455 RESID 121 (T): H 8.374 8.374 8.888 -0.514 RESID 123 (Y): N 121.847 121.847 120.503 1.344 RESID 123 (Y): H 7.461 7.461 8.083 -0.622 RESID 125 (F): N 120.754 120.754 120.077 0.677 RESID 125 (F): HA 4.420 4.420 4.260 0.160 RESID 125 (F): C 176.083 176.083 176.502 -0.419 RESID 125 (F): CA 58.918 58.918 59.890 -0.972 RESID 125 (F): CB 38.624 38.624 38.002 0.622 RESID 125 (F): H 7.334 7.334 8.865 -1.531 RESID 126 (D): N 114.938 114.938 117.723 -2.785 RESID 126 (D): HA 4.548 4.548 3.948 0.600 RESID 126 (D): C 175.285 175.285 175.349 -0.064 RESID 126 (D): CA 51.974 51.974 55.634 -3.660 RESID 126 (D): CB 39.454 39.454 40.081 -0.627 RESID 126 (D): H 8.179 8.179 7.341 0.838 RESID 127 (Y): N 121.170 121.170 118.921 2.249 RESID 127 (Y): HA 3.947 3.947 4.537 -0.590 RESID 127 (Y): C 175.022 175.022 174.537 0.485 RESID 127 (Y): CA 58.734 58.734 57.717 1.017 RESID 127 (Y): CB 39.330 39.330 40.337 -1.007 RESID 127 (Y): H 7.196 7.196 7.215 -0.019 RESID 128 (I): N 127.293 127.293 126.248 1.045 RESID 128 (I): HA 4.081 4.081 4.168 -0.087 RESID 128 (I): C 174.579 174.579 175.837 -1.258 RESID 128 (I): CA 60.165 60.165 61.002 -0.837 RESID 128 (I): CB 37.120 37.120 38.836 -1.716 RESID 128 (I): H 7.634 7.634 7.684 -0.050 RESID 129 (G): N 114.862 114.862 116.000 -1.138 RESID 129 (G): C 172.992 172.992 173.498 -0.506 RESID 129 (G): CA 43.458 43.458 44.763 -1.305 RESID 129 (G): H 8.150 8.150 8.606 -0.456 RESID 130 (D): N 122.165 122.165 125.513 -3.348 RESID 130 (D): HA 4.639 4.639 4.518 0.121 RESID 130 (D): C 174.579 174.579 175.678 -1.099 RESID 130 (D): CA 53.344 53.344 53.100 0.244 RESID 130 (D): CB 39.979 39.979 40.333 -0.354 RESID 130 (D): H 8.541 8.541 8.538 0.003 RESID 131 (A): N 129.087 129.087 129.216 -0.129 RESID 131 (A): HA 3.673 3.673 3.293 0.380 RESID 131 (A): C 176.791 176.791 176.471 0.320 RESID 131 (A): CA 50.186 50.186 50.867 -0.681 RESID 131 (A): CB 17.692 17.692 17.859 -0.167 RESID 131 (A): H 8.280 8.280 7.637 0.643 RESID 133 (D): N 117.477 117.477 118.080 -0.603 RESID 133 (D): HA 5.512 5.512 4.931 0.581 RESID 133 (D): C 175.988 175.988 175.746 0.242 RESID 133 (D): CA 53.067 53.067 53.127 -0.060 RESID 133 (D): CB 45.102 45.102 41.592 3.510 RESID 133 (D): H 7.355 7.355 7.807 -0.452 RESID 134 (R): N 120.986 120.986 122.092 -1.106 RESID 134 (R): HA 4.871 4.871 4.664 0.207 RESID 134 (R): C 172.288 172.288 175.011 -2.723 RESID 134 (R): CA 53.958 53.958 54.375 -0.417 RESID 134 (R): CB 33.787 33.787 31.734 2.053 RESID 134 (R): H 9.308 9.308 8.850 0.458 RESID 135 (Y): N 127.342 127.342 123.685 3.657 RESID 135 (Y): HA 4.037 4.037 4.417 -0.380 RESID 135 (Y): C 173.811 173.811 174.262 -0.451 RESID 135 (Y): CA 57.419 57.419 59.233 -1.814 RESID 135 (Y): CB 40.515 40.515 39.915 0.600 RESID 135 (Y): H 8.867 8.867 8.908 -0.041 RESID 136 (I): N 128.458 128.458 126.340 2.118 RESID 136 (I): HA 4.133 4.133 4.742 -0.609 RESID 136 (I): C 173.610 173.610 173.995 -0.385 RESID 136 (I): CA 58.968 58.968 58.529 0.439 RESID 136 (I): CB 40.998 40.998 39.105 1.893 RESID 136 (I): H 8.569 8.569 8.382 0.187 RESID 137 (I): N 123.623 123.623 128.161 -4.538 RESID 137 (I): HA 4.330 4.330 4.088 0.242 RESID 137 (I): C 173.524 173.524 173.915 -0.391 RESID 137 (I): CA 59.873 59.873 59.734 0.139 RESID 137 (I): CB 40.767 40.767 39.973 0.794 RESID 137 (I): H 8.263 8.263 8.890 -0.627 RESID 138 (E): N 127.009 127.009 129.573 -2.564 RESID 138 (E): HA 5.219 5.219 4.874 0.345 RESID 138 (E): C 175.383 175.383 174.792 0.591 RESID 138 (E): CA 54.895 54.895 54.528 0.367 RESID 138 (E): CB 33.904 33.904 32.487 1.417 RESID 138 (E): H 9.166 9.166 7.991 1.175 RESID 139 (A): N 132.785 132.785 127.531 5.254 RESID 139 (A): HA 5.231 5.231 5.331 -0.100 RESID 139 (A): C 173.789 173.789 175.102 -1.313 RESID 139 (A): CA 50.197 50.197 50.770 -0.573 RESID 139 (A): CB 24.262 24.262 23.303 0.959 RESID 139 (A): H 10.313 10.313 8.894 1.419 RESID 140 (K): N 120.672 120.672 121.892 -1.220 RESID 140 (K): HA 5.062 5.062 5.108 -0.046 RESID 140 (K): C 175.807 175.807 175.164 0.643 RESID 140 (K): CA 54.250 54.250 54.156 0.094 RESID 140 (K): CB 34.937 34.937 36.918 -1.981 RESID 140 (K): H 8.507 8.507 8.662 -0.155 RESID 141 (L): N 126.557 126.557 126.173 0.384 RESID 141 (L): HA 4.107 4.107 4.259 -0.152 RESID 141 (L): C 177.236 177.236 176.675 0.561 RESID 141 (L): CA 56.169 56.169 55.333 0.836 RESID 141 (L): CB 42.408 42.408 42.292 0.116 RESID 141 (L): H 7.560 7.560 8.314 -0.754 RESID 142 (T): N 119.454 119.454 120.504 -1.050 RESID 142 (T): HA 4.522 4.522 4.499 0.023 RESID 142 (T): C 175.187 175.187 174.451 0.736 RESID 142 (T): CA 60.915 60.915 61.685 -0.770 RESID 142 (T): CB 69.490 69.490 70.131 -0.641 RESID 142 (T): H 9.562 9.562 8.887 0.675 RESID 143 (G): N 109.946 109.946 109.409 0.537 RESID 143 (G): C 170.713 170.713 171.905 -1.192 RESID 143 (G): CA 45.254 45.254 44.394 0.860 RESID 143 (G): H 7.513 7.513 7.552 -0.039 RESID 144 (S): N 112.778 112.778 114.870 -2.092 RESID 144 (S): HA 5.059 5.059 5.208 -0.149 RESID 144 (S): C 173.178 173.178 172.398 0.780 RESID 144 (S): CA 56.393 56.393 56.574 -0.181 RESID 144 (S): CB 65.587 65.587 66.400 -0.813 RESID 144 (S): H 7.877 7.877 7.920 -0.043 RESID 145 (Y): N 119.351 119.351 120.528 -1.177 RESID 145 (Y): HA 4.755 4.755 4.741 0.014 RESID 145 (Y): C 174.580 174.580 174.733 -0.153 RESID 145 (Y): CA 56.413 56.413 56.733 -0.321 RESID 145 (Y): CB 40.096 40.096 42.903 -2.807 RESID 145 (Y): H 8.374 8.374 9.127 -0.753 RESID 146 (S): N 117.533 117.533 115.004 2.529 RESID 146 (S): HA 4.564 4.564 4.761 -0.197 RESID 146 (S): CA 58.000 58.000 57.252 0.748 RESID 146 (S): CB 63.905 63.905 65.368 -1.464 RESID 146 (S): H 8.502 8.502 8.521 -0.019 N HA C CA CB H RESID 8 (T): 1.121 -0.143 -0.660 -1.187 0.296 -0.185 RESID 9 (E): 0.786 -0.401 0.023 -0.001 -1.321 -0.154 RESID 10 (H): 1.668 -0.015 -0.635 -2.007 -0.718 -0.741 RESID 11 (K): -3.694 -0.152 0.485 -0.641 -2.137 0.343 RESID 12 (E): 0.008 -0.047 0.569 0.002 -0.223 -0.126 RESID 13 (G): -0.072 ----- -0.229 0.019 ----- 0.476 RESID 14 (E): 0.038 -0.303 0.917 1.223 -1.805 0.396 RESID 15 (K): -1.339 0.292 0.598 -0.492 -0.059 -0.036 RESID 16 (V): -3.616 0.334 -0.163 -1.449 1.671 1.028 RESID 17 (A): 1.326 0.213 0.001 0.925 0.539 0.622 RESID 18 (M): -3.674 0.439 0.308 -0.829 -1.637 -0.111 RESID 19 (L): -0.978 0.081 -0.639 -1.095 0.034 0.067 RESID 20 (N): 1.064 -0.144 0.606 -0.511 -1.689 0.621 RESID 21 (I): -1.358 -0.069 0.102 0.113 -2.068 -0.659 RESID 22 (P): ----- -0.202 ----- 0.294 -0.216 ----- RESID 23 (K): -0.789 -0.204 -0.576 -0.307 0.748 1.005 RESID 24 (L): -4.616 -0.194 -0.333 -1.118 0.957 -1.217 RESID 25 (K): -0.762 -0.183 -0.276 -0.866 -1.165 0.691 RESID 26 (K): -4.052 0.174 -1.043 -1.156 1.910 -1.064 RESID 27 (K): -1.137 0.267 0.070 -1.194 0.667 -0.199 RESID 28 (F): -2.197 0.005 1.010 -0.763 -1.272 -0.115 RESID 29 (S): 3.137 0.314 -1.563 1.988 0.600 0.213 RESID 30 (I): -5.054 0.475 0.532 -2.095 -0.835 0.020 RESID 31 (Y): 1.734 0.303 -0.830 -0.271 0.159 0.585 RESID 32 (W): -1.332 0.134 -0.830 -1.675 -0.917 -0.284 RESID 33 (G): 7.544 ----- 0.111 0.135 ----- 0.388 RESID 34 (A): -3.934 0.113 -0.020 -0.628 -1.107 0.037 RESID 35 (D): -5.914 0.013 0.143 -1.629 0.190 -0.227 RESID 36 (D): -2.493 -0.024 0.374 0.575 -1.289 -0.008 RESID 37 (A): -1.647 -0.091 1.927 0.118 -0.944 0.359 RESID 38 (T): ----- -0.513 ----- 8.167 2.840 0.350 RESID 42 (G): -0.810 ----- ----- 1.337 ----- ----- RESID 43 (V): 1.112 -0.435 -0.376 0.301 -1.564 0.419 RESID 44 (G): 1.097 ----- 0.600 -0.324 ----- 0.802 RESID 45 (M): 3.904 -0.380 -0.440 1.817 -0.420 0.086 RESID 46 (F): 0.014 -0.642 0.252 0.127 0.983 0.597 RESID 47 (V): 2.339 -0.590 0.226 1.058 -0.917 0.239 RESID 48 (S): -3.079 -0.146 0.127 0.156 -0.179 -0.802 RESID 49 (D): -2.727 -0.009 -2.356 -0.869 -1.087 -0.184 RESID 50 (V): 0.123 -0.011 -1.515 -1.422 -1.381 0.295 RESID 51 (T): -5.072 0.770 0.065 -3.468 1.862 -0.786 RESID 52 (T): -8.639 0.100 3.935 -0.638 1.215 -0.047 RESID 53 (T): -0.604 -0.196 2.960 2.434 -2.652 0.594 RESID 54 (P): ----- -0.545 ----- 2.124 -0.538 ----- RESID 55 (S): -9.357 0.155 2.051 0.258 -1.574 -0.889 RESID 56 (G): 0.114 ----- 1.821 -0.241 ----- 0.170 RESID 57 (G): -4.632 ----- -0.576 0.947 ----- -1.105 RESID 58 (G): -0.925 ----- 0.234 -0.906 ----- -0.314 RESID 59 (H): 6.497 0.406 0.650 -2.444 -0.071 0.757 RESID 60 (T): 2.536 -0.094 -1.297 -0.933 0.081 0.576 RESID 61 (V): -1.557 -0.399 -0.641 -0.848 -0.914 0.231 RESID 62 (L): -1.517 0.487 0.480 -2.062 -1.416 -0.150 RESID 63 (S): -1.235 -0.513 0.839 -1.108 -0.318 0.654 RESID 64 (G): -1.700 ----- 1.417 0.975 ----- 0.511 RESID 74 (G): ----- ----- -1.973 -0.164 ----- ----- RESID 75 (Q): -3.411 0.019 0.362 -2.006 -0.193 -0.145 RESID 76 (L): -1.787 -0.004 0.183 -0.252 1.553 -0.233 RESID 77 (K): 0.095 0.042 -0.534 -2.469 1.820 1.880 RESID 78 (E): -3.462 -0.799 0.424 0.733 -1.317 0.102 RESID 79 (K): -1.295 -0.534 -0.139 2.563 -2.603 1.022 RESID 80 (D): -0.586 0.189 1.134 1.199 -0.689 0.515 RESID 81 (T): -1.538 0.527 0.866 0.230 -0.902 -0.139 RESID 82 (L): -3.117 0.063 -0.990 -0.322 1.570 0.325 RESID 83 (V): -2.938 -0.084 -0.323 0.634 2.301 -0.646 RESID 84 (L): 0.856 0.269 -0.570 -0.240 2.406 0.500 RESID 85 (E): 1.237 -0.166 0.432 -0.508 -0.672 0.036 RESID 86 (Y): -1.557 0.044 -0.798 -0.058 -0.775 -0.396 RESID 87 (D): 1.249 -0.409 -3.852 -0.902 -0.018 -0.390 RESID 88 (N): -2.102 -0.227 0.160 -0.258 -1.158 -0.211 RESID 89 (K): 0.267 -0.167 -0.953 -0.268 0.584 0.020 RESID 90 (T): -2.828 -0.607 -1.308 0.850 0.202 -0.412 RESID 91 (Y): -0.288 -0.089 -1.290 -0.311 0.521 -0.435 RESID 92 (T): -3.003 0.233 -0.932 -0.152 0.815 -0.546 RESID 93 (Y): -2.561 -0.022 -0.814 -0.629 -0.143 0.144 RESID 94 (E): 0.452 -0.132 1.491 -0.441 -0.485 -0.031 RESID 95 (I): 1.248 -0.410 -0.414 1.120 0.217 0.575 RESID 96 (Q): -0.734 0.424 -1.281 -2.363 0.654 1.342 RESID 97 (K): 2.322 0.078 -1.018 0.571 0.996 0.450 RESID 98 (I): 0.923 0.551 -0.066 -0.204 2.008 -0.116 RESID 99 (W): 1.485 -0.309 -2.527 0.729 0.564 1.160 RESID 100 (I): -1.655 -0.034 1.007 -1.195 -0.354 -0.581 RESID 101 (T): 0.687 -0.002 -0.636 -1.829 -0.672 0.065 RESID 102 (H): -0.763 0.573 -0.140 -2.782 0.516 -0.465 RESID 103 (A): -3.567 -0.427 0.405 1.044 -1.181 0.022 RESID 104 (D): -0.411 0.018 -0.245 0.210 -0.613 0.257 RESID 105 (D): -2.225 -0.485 0.686 0.868 -1.090 -0.608 RESID 106 (R): 1.000 0.243 -0.253 -2.357 -0.565 0.796 RESID 107 (T): -2.978 0.002 -1.906 -2.946 0.475 0.752 RESID 108 (V): 0.896 -0.342 1.441 0.494 0.195 -0.714 RESID 109 (I): 1.389 -0.589 -2.762 1.375 -3.213 0.319 RESID 110 (I): 0.638 0.259 -0.626 -1.226 3.761 -0.634 RESID 111 (K): 3.983 -0.142 0.323 1.466 -0.751 0.515 RESID 112 (K): -2.567 0.324 0.268 -1.700 1.648 -0.475 RESID 113 (E): -4.616 0.216 -1.201 -1.997 -0.704 -0.075 RESID 114 (E): 0.804 0.018 -1.607 -0.185 -0.036 -0.217 RESID 115 (P): ----- -0.297 ----- -0.658 -0.425 ----- RESID 116 (I): 6.798 -0.061 -1.468 -1.691 0.373 -0.603 RESID 117 (L): -1.267 0.168 -0.747 -1.052 1.348 -0.160 RESID 118 (T): 1.783 0.296 0.290 -0.580 -1.685 -0.309 RESID 119 (L): -1.479 -0.141 -0.434 -0.937 -0.337 0.238 RESID 120 (T): -3.791 -0.083 -1.276 -2.623 -0.109 -0.679 RESID 121 (T): -5.081 -0.771 0.870 -0.134 0.455 -0.514 RESID 123 (Y): 1.344 ----- ----- ----- ----- -0.622 RESID 125 (F): 0.677 0.160 -0.419 -0.972 0.622 -1.531 RESID 126 (D): -2.785 0.600 -0.064 -3.660 -0.627 0.838 RESID 127 (Y): 2.249 -0.590 0.485 1.017 -1.007 -0.019 RESID 128 (I): 1.045 -0.087 -1.258 -0.837 -1.716 -0.050 RESID 129 (G): -1.138 ----- -0.506 -1.305 ----- -0.456 RESID 130 (D): -3.348 0.121 -1.099 0.244 -0.354 0.003 RESID 131 (A): -0.129 0.380 0.320 -0.681 -0.167 0.643 RESID 133 (D): -0.603 0.581 0.242 -0.060 3.510 -0.452 RESID 134 (R): -1.106 0.207 -2.723 -0.417 2.053 0.458 RESID 135 (Y): 3.657 -0.380 -0.451 -1.814 0.600 -0.041 RESID 136 (I): 2.118 -0.609 -0.385 0.439 1.893 0.187 RESID 137 (I): -4.538 0.242 -0.391 0.139 0.794 -0.627 RESID 138 (E): -2.564 0.345 0.591 0.367 1.417 1.175 RESID 139 (A): 5.254 -0.100 -1.313 -0.573 0.959 1.419 RESID 140 (K): -1.220 -0.046 0.643 0.094 -1.981 -0.155 RESID 141 (L): 0.384 -0.152 0.561 0.836 0.116 -0.754 RESID 142 (T): -1.050 0.023 0.736 -0.770 -0.641 0.675 RESID 143 (G): 0.537 ----- -1.192 0.860 ----- -0.039 RESID 144 (S): -2.092 -0.149 0.780 -0.181 -0.813 -0.043 RESID 145 (Y): -1.177 0.014 -0.153 -0.321 -2.807 -0.753 RESID 146 (S): 2.529 -0.197 ----- 0.748 -1.464 -0.019 DATA CS_STAT_INFO N RMS: 2.825 ppm Count: 120 Average Difference: 0.774 +/- 2.728 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 134 Average Difference: 0.043 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 1.109 ppm Count: 117 Average Difference: 0.170 +/- 1.100 ppm DATA CS_STAT_INFO CA RMS: 1.445 ppm Count: 124 Average Difference: 0.322 +/- 1.414 ppm DATA CS_STAT_INFO CB RMS: 1.302 ppm Count: 113 Average Difference: 0.117 +/- 1.303 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 120 Average Difference: -0.037 +/- 0.585 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 7 (Q): N 122.485 122.485 119.324 3.161 RESID 7 (Q): CA 55.218 55.218 58.572 -3.354 RESID 7 (Q): CB 28.842 28.842 28.610 0.232 RESID 7 (Q): H 8.175 8.175 7.719 0.456 RESID 8 (T): N 115.244 115.244 108.266 6.978 RESID 8 (T): HA 4.189 4.189 3.868 0.321 RESID 8 (T): C 173.961 173.961 173.729 0.232 RESID 8 (T): CA 61.486 61.486 62.920 -1.434 RESID 8 (T): CB 69.316 69.316 68.371 0.945 RESID 8 (T): H 8.027 8.027 8.040 -0.013 RESID 9 (E): N 123.496 123.496 120.754 2.742 RESID 9 (E): HA 4.060 4.060 3.774 0.286 RESID 9 (E): C 175.555 175.555 175.927 -0.372 RESID 9 (E): CA 55.868 55.868 58.536 -2.668 RESID 9 (E): CB 29.611 29.611 29.058 0.553 RESID 9 (E): H 8.225 8.225 8.877 -0.652 RESID 10 (H): N 119.084 119.084 114.261 4.823 RESID 10 (H): HA 4.384 4.384 4.928 -0.544 RESID 10 (H): C 173.742 173.742 173.220 0.522 RESID 10 (H): CA 53.932 53.932 54.966 -1.034 RESID 10 (H): CB 28.922 28.922 31.531 -2.609 RESID 10 (H): H 7.357 7.357 8.191 -0.834 RESID 11 (K): N 121.509 121.509 118.514 2.995 RESID 11 (K): HA 4.469 4.469 4.110 0.359 RESID 11 (K): C 176.210 176.210 174.774 1.436 RESID 11 (K): CA 54.245 54.245 56.651 -2.406 RESID 11 (K): CB 33.548 33.548 33.443 0.105 RESID 11 (K): H 8.409 8.409 8.285 0.124 RESID 12 (E): N 123.025 123.025 119.414 3.611 RESID 12 (E): HA 4.240 4.240 4.767 -0.527 RESID 12 (E): C 178.023 178.023 176.947 1.076 RESID 12 (E): CA 58.350 58.350 56.325 2.026 RESID 12 (E): CB 29.254 29.254 30.005 -0.751 RESID 12 (E): H 8.929 8.929 8.596 0.333 RESID 13 (G): N 113.216 113.216 110.985 2.231 RESID 13 (G): C 174.141 174.141 173.673 0.468 RESID 13 (G): CA 45.243 45.243 45.283 -0.040 RESID 13 (G): H 9.714 9.714 9.234 0.480 RESID 14 (E): N 120.782 120.782 119.054 1.728 RESID 14 (E): HA 4.472 4.472 4.786 -0.314 RESID 14 (E): C 176.436 176.436 176.180 0.256 RESID 14 (E): CA 55.641 55.641 53.915 1.726 RESID 14 (E): CB 30.989 30.989 31.701 -0.712 RESID 14 (E): H 8.289 8.289 7.752 0.537 RESID 15 (K): N 125.126 125.126 127.734 -2.608 RESID 15 (K): HA 4.100 4.100 3.803 0.297 RESID 15 (K): C 176.970 176.970 176.221 0.749 RESID 15 (K): CA 57.098 57.098 57.680 -0.582 RESID 15 (K): CB 31.680 31.680 31.770 -0.090 RESID 15 (K): H 8.978 8.978 9.105 -0.127 RESID 16 (V): N 119.214 119.214 122.404 -3.190 RESID 16 (V): HA 4.572 4.572 4.165 0.407 RESID 16 (V): C 174.148 174.148 174.420 -0.272 RESID 16 (V): CA 60.141 60.141 61.875 -1.734 RESID 16 (V): CB 34.881 34.881 33.247 1.634 RESID 16 (V): H 8.976 8.976 8.004 0.972 RESID 17 (A): N 121.368 121.368 120.089 1.279 RESID 17 (A): HA 5.186 5.186 5.032 0.154 RESID 17 (A): C 174.664 174.664 175.012 -0.348 RESID 17 (A): CA 51.098 51.098 49.705 1.393 RESID 17 (A): CB 22.853 22.853 22.376 0.477 RESID 17 (A): H 8.069 8.069 7.522 0.547 RESID 18 (M): N 116.475 116.475 119.160 -2.685 RESID 18 (M): HA 5.303 5.303 4.845 0.458 RESID 18 (M): C 174.413 174.413 173.966 0.447 RESID 18 (M): CA 53.607 53.607 54.553 -0.946 RESID 18 (M): CB 35.038 35.038 37.372 -2.334 RESID 18 (M): H 8.142 8.142 8.236 -0.094 RESID 19 (L): N 126.244 126.244 125.141 1.103 RESID 19 (L): HA 5.268 5.268 5.380 -0.112 RESID 19 (L): C 173.617 173.617 174.273 -0.656 RESID 19 (L): CA 52.851 52.851 53.447 -0.596 RESID 19 (L): CB 44.705 44.705 45.231 -0.526 RESID 19 (L): H 9.369 9.369 9.394 -0.025 RESID 20 (N): N 126.596 126.596 125.553 1.043 RESID 20 (N): HA 5.340 5.340 5.345 -0.005 RESID 20 (N): C 174.316 174.316 173.741 0.575 RESID 20 (N): CA 51.344 51.344 52.379 -1.034 RESID 20 (N): CB 40.972 40.972 42.270 -1.298 RESID 20 (N): H 10.032 10.032 9.035 0.997 RESID 21 (I): N 123.799 123.799 125.648 -1.849 RESID 21 (I): HA 4.829 4.829 4.878 -0.049 RESID 21 (I): C 174.409 174.409 175.015 -0.606 RESID 21 (I): CA 58.243 58.243 58.400 -0.157 RESID 21 (I): CB 37.477 37.477 38.611 -1.134 RESID 21 (I): H 8.614 8.614 9.310 -0.696 RESID 22 (P): HA 4.178 4.178 4.411 -0.233 RESID 22 (P): CA 65.629 65.629 65.223 0.406 RESID 22 (P): CB 31.806 31.806 32.104 -0.298 RESID 23 (K): N 118.170 118.170 118.825 -0.655 RESID 23 (K): HA 3.943 3.943 4.109 -0.166 RESID 23 (K): C 177.231 177.231 177.364 -0.133 RESID 23 (K): CA 58.643 58.643 58.820 -0.177 RESID 23 (K): CB 33.171 33.171 32.190 0.981 RESID 23 (K): H 9.365 9.365 8.510 0.855 RESID 24 (L): N 111.984 111.984 116.860 -4.876 RESID 24 (L): HA 4.319 4.319 4.455 -0.136 RESID 24 (L): C 175.562 175.562 176.209 -0.647 RESID 24 (L): CA 52.965 52.965 54.351 -1.386 RESID 24 (L): CB 42.473 42.473 41.650 0.823 RESID 24 (L): H 6.919 6.919 7.987 -1.068 RESID 25 (K): N 115.814 115.814 115.991 -0.177 RESID 25 (K): HA 3.849 3.849 4.026 -0.177 RESID 25 (K): C 175.297 175.297 175.545 -0.248 RESID 25 (K): CA 56.598 56.598 57.341 -0.743 RESID 25 (K): CB 28.918 28.918 29.511 -0.593 RESID 25 (K): H 7.912 7.912 7.555 0.357 RESID 26 (K): N 115.145 115.145 118.397 -3.252 RESID 26 (K): HA 4.559 4.559 4.498 0.061 RESID 26 (K): C 173.961 173.961 174.229 -0.268 RESID 26 (K): CA 53.788 53.788 54.340 -0.552 RESID 26 (K): CB 37.483 37.483 37.251 0.232 RESID 26 (K): H 6.765 6.765 8.457 -1.692 RESID 27 (K): N 119.758 119.758 118.665 1.093 RESID 27 (K): HA 5.452 5.452 5.225 0.227 RESID 27 (K): C 175.482 175.482 175.102 0.380 RESID 27 (K): CA 53.883 53.883 55.059 -1.176 RESID 27 (K): CB 35.855 35.855 36.136 -0.281 RESID 27 (K): H 7.885 7.885 8.005 -0.120 RESID 28 (F): N 119.077 119.077 120.815 -1.738 RESID 28 (F): HA 4.871 4.871 4.862 0.009 RESID 28 (F): C 175.477 175.477 174.287 1.190 RESID 28 (F): CA 56.100 56.100 57.158 -1.058 RESID 28 (F): CB 42.734 42.734 44.147 -1.413 RESID 28 (F): H 9.397 9.397 9.596 -0.199 RESID 29 (S): N 121.189 121.189 118.454 2.735 RESID 29 (S): HA 4.848 4.848 4.578 0.270 RESID 29 (S): C 172.010 172.010 173.184 -1.174 RESID 29 (S): CA 59.961 59.961 58.378 1.583 RESID 29 (S): CB 64.433 64.433 63.931 0.501 RESID 29 (S): H 9.010 9.010 8.785 0.225 RESID 30 (I): N 120.881 120.881 125.321 -4.440 RESID 30 (I): HA 4.942 4.942 4.469 0.473 RESID 30 (I): C 174.874 174.874 174.762 0.112 RESID 30 (I): CA 57.775 57.775 58.710 -0.935 RESID 30 (I): CB 38.001 38.001 37.739 0.262 RESID 30 (I): H 8.084 8.084 8.484 -0.400 RESID 31 (Y): N 127.573 127.573 125.899 1.674 RESID 31 (Y): HA 5.299 5.299 4.885 0.414 RESID 31 (Y): C 174.806 174.806 175.591 -0.785 RESID 31 (Y): CA 56.120 56.120 56.507 -0.387 RESID 31 (Y): CB 41.139 41.139 40.724 0.416 RESID 31 (Y): H 9.174 9.174 8.472 0.702 RESID 32 (W): N 121.993 121.993 124.877 -2.884 RESID 32 (W): HA 4.583 4.583 4.409 0.174 RESID 32 (W): C 175.194 175.194 176.106 -0.912 RESID 32 (W): CA 57.396 57.396 59.526 -2.131 RESID 32 (W): CB 29.670 29.670 30.375 -0.705 RESID 32 (W): H 9.007 9.007 9.094 -0.087 RESID 33 (G): N 120.470 120.470 114.293 6.177 RESID 33 (G): C 171.936 171.936 171.972 -0.036 RESID 33 (G): CA 44.532 44.532 44.195 0.337 RESID 33 (G): H 7.758 7.758 7.799 -0.041 RESID 34 (A): N 120.239 120.239 124.382 -4.143 RESID 34 (A): HA 4.447 4.447 4.473 -0.026 RESID 34 (A): C 176.174 176.174 176.381 -0.207 RESID 34 (A): CA 49.913 49.913 51.175 -1.262 RESID 34 (A): CB 18.955 18.955 19.938 -0.983 RESID 34 (A): H 7.883 7.883 8.167 -0.284 RESID 35 (D): N 118.828 118.828 126.177 -7.349 RESID 35 (D): HA 4.450 4.450 4.665 -0.215 RESID 35 (D): C 175.990 175.990 176.162 -0.172 RESID 35 (D): CA 53.030 53.030 53.770 -0.740 RESID 35 (D): CB 41.508 41.508 41.828 -0.320 RESID 35 (D): H 7.944 7.944 8.423 -0.479 RESID 36 (D): N 121.051 121.051 124.099 -3.048 RESID 36 (D): HA 4.335 4.335 4.343 -0.008 RESID 36 (D): C 177.296 177.296 176.848 0.448 RESID 36 (D): CA 55.183 55.183 55.442 -0.259 RESID 36 (D): CB 39.837 39.837 40.829 -0.992 RESID 36 (D): H 8.509 8.509 8.665 -0.156 RESID 37 (A): N 119.568 119.568 120.832 -1.264 RESID 37 (A): HA 4.060 4.060 4.157 -0.097 RESID 37 (A): C 179.598 179.598 177.613 1.985 RESID 37 (A): CA 53.967 53.967 53.612 0.355 RESID 37 (A): CB 18.009 18.009 19.056 -1.047 RESID 37 (A): H 8.169 8.169 8.010 0.159 RESID 38 (T): HA 3.850 3.850 4.437 -0.587 RESID 38 (T): CA 68.437 68.437 60.680 7.757 RESID 38 (T): CB 72.916 72.916 70.190 2.726 RESID 38 (T): H 7.621 7.621 7.287 0.334 RESID 42 (G): N 106.310 106.310 106.754 -0.444 RESID 42 (G): CA 46.480 46.480 44.926 1.554 RESID 43 (V): N 121.961 121.961 120.802 1.159 RESID 43 (V): HA 4.481 4.481 4.748 -0.267 RESID 43 (V): C 174.308 174.308 175.417 -1.109 RESID 43 (V): CA 61.079 61.079 61.453 -0.374 RESID 43 (V): CB 32.911 32.911 30.974 1.937 RESID 43 (V): H 8.247 8.247 7.521 0.726 RESID 44 (G): N 114.325 114.325 114.356 -0.031 RESID 44 (G): C 172.465 172.465 171.622 0.843 RESID 44 (G): CA 43.458 43.458 43.359 0.099 RESID 44 (G): H 9.063 9.063 8.340 0.723 RESID 45 (M): N 125.031 125.031 120.074 4.957 RESID 45 (M): HA 4.742 4.742 5.359 -0.617 RESID 45 (M): C 173.873 173.873 174.530 -0.657 RESID 45 (M): CA 54.084 54.084 53.916 0.168 RESID 45 (M): CB 34.548 34.548 36.100 -1.552 RESID 45 (M): H 8.966 8.966 8.921 0.045 RESID 46 (F): N 127.637 127.637 127.932 -0.295 RESID 46 (F): HA 3.611 3.611 4.313 -0.702 RESID 46 (F): C 175.023 175.023 174.158 0.865 RESID 46 (F): CA 59.286 59.286 58.355 0.931 RESID 46 (F): CB 40.644 40.644 39.804 0.840 RESID 46 (F): H 8.790 8.790 8.325 0.465 RESID 47 (V): N 130.695 130.695 125.692 5.003 RESID 47 (V): HA 3.663 3.663 4.053 -0.390 RESID 47 (V): C 174.235 174.235 173.890 0.345 RESID 47 (V): CA 61.455 61.455 60.338 1.117 RESID 47 (V): CB 32.002 32.002 33.630 -1.628 RESID 47 (V): H 7.942 7.942 7.372 0.570 RESID 48 (S): N 120.391 120.391 121.690 -1.299 RESID 48 (S): HA 4.626 4.626 4.521 0.105 RESID 48 (S): C 173.167 173.167 172.576 0.591 RESID 48 (S): CA 57.384 57.384 57.079 0.305 RESID 48 (S): CB 65.720 65.720 65.317 0.403 RESID 48 (S): H 7.971 7.971 8.375 -0.404 RESID 49 (D): N 117.498 117.498 120.599 -3.101 RESID 49 (D): HA 4.603 4.603 4.570 0.033 RESID 49 (D): C 174.539 174.539 176.584 -2.045 RESID 49 (D): CA 55.222 55.222 56.089 -0.867 RESID 49 (D): CB 40.206 40.206 40.961 -0.755 RESID 49 (D): H 8.701 8.701 8.673 0.028 RESID 50 (V): N 109.465 109.465 112.687 -3.222 RESID 50 (V): HA 4.455 4.455 4.350 0.105 RESID 50 (V): C 174.487 174.487 175.601 -1.114 RESID 50 (V): CA 60.840 60.840 62.449 -1.609 RESID 50 (V): CB 32.067 32.067 32.988 -0.921 RESID 50 (V): H 7.770 7.770 7.783 -0.013 RESID 51 (T): N 110.572 110.572 113.749 -3.177 RESID 51 (T): HA 5.293 5.293 4.479 0.814 RESID 51 (T): C 174.591 174.591 174.629 -0.038 RESID 51 (T): CA 58.487 58.487 61.632 -3.145 RESID 51 (T): CB 71.674 71.674 69.797 1.877 RESID 51 (T): H 7.095 7.095 7.386 -0.291 RESID 52 (T): N 109.706 109.706 118.017 -8.311 RESID 52 (T): HA 4.988 4.988 4.901 0.087 RESID 52 (T): C 177.060 177.060 173.123 3.937 RESID 52 (T): CA 59.777 59.777 60.588 -0.811 RESID 52 (T): CB 72.911 72.911 71.694 1.217 RESID 52 (T): H 8.836 8.836 9.060 -0.224 RESID 53 (T): N 113.970 113.970 115.348 -1.378 RESID 53 (T): HA 4.601 4.601 5.108 -0.507 RESID 53 (T): C 176.085 176.085 173.330 2.755 RESID 53 (T): CA 60.920 60.920 57.912 3.008 RESID 53 (T): CB 67.192 67.192 70.078 -2.886 RESID 53 (T): H 8.857 8.857 8.296 0.561 RESID 54 (P): HA 4.023 4.023 4.488 -0.465 RESID 54 (P): CA 64.658 64.658 62.769 1.889 RESID 54 (P): CB 29.665 29.665 30.325 -0.660 RESID 55 (S): N 105.932 105.932 116.771 -10.839 RESID 55 (S): HA 4.448 4.448 4.343 0.105 RESID 55 (S): C 176.253 176.253 174.010 2.243 RESID 55 (S): CA 58.086 58.086 57.804 0.282 RESID 55 (S): CB 62.950 62.950 64.314 -1.364 RESID 55 (S): H 6.879 6.879 7.853 -0.974 RESID 56 (G): N 109.826 109.826 109.359 0.467 RESID 56 (G): C 175.832 175.832 174.413 1.419 RESID 56 (G): CA 45.213 45.213 45.386 -0.173 RESID 56 (G): H 7.733 7.733 7.412 0.321 RESID 57 (G): N 105.805 105.805 111.164 -5.359 RESID 57 (G): C 172.905 172.905 173.462 -0.557 RESID 57 (G): CA 46.480 46.480 45.608 0.871 RESID 57 (G): H 7.481 7.481 8.665 -1.184 RESID 58 (G): N 109.086 109.086 109.513 -0.427 RESID 58 (G): C 172.807 172.807 172.763 0.044 RESID 58 (G): CA 43.642 43.642 44.246 -0.604 RESID 58 (G): H 7.549 7.549 7.915 -0.366 RESID 59 (H): N 127.776 127.776 122.466 5.310 RESID 59 (H): HA 5.162 5.162 4.756 0.406 RESID 59 (H): C 174.930 174.930 174.327 0.603 RESID 59 (H): CA 52.820 52.820 55.459 -2.639 RESID 59 (H): CB 30.250 30.250 30.193 0.057 RESID 59 (H): H 9.517 9.517 8.831 0.686 RESID 60 (T): N 127.768 127.768 125.476 2.292 RESID 60 (T): HA 4.870 4.870 5.061 -0.191 RESID 60 (T): C 171.847 171.847 173.261 -1.414 RESID 60 (T): CA 61.358 61.358 61.511 -0.153 RESID 60 (T): CB 69.821 69.821 69.747 0.074 RESID 60 (T): H 9.769 9.769 9.242 0.527 RESID 61 (V): N 126.493 126.493 126.891 -0.398 RESID 61 (V): HA 4.641 4.641 4.851 -0.210 RESID 61 (V): C 173.794 173.794 174.575 -0.781 RESID 61 (V): CA 59.808 59.808 60.739 -0.931 RESID 61 (V): CB 33.334 33.334 33.810 -0.476 RESID 61 (V): H 8.534 8.534 8.750 -0.216 RESID 62 (L): N 126.342 126.342 128.289 -1.947 RESID 62 (L): HA 5.345 5.345 5.188 0.157 RESID 62 (L): C 175.554 175.554 175.432 0.122 RESID 62 (L): CA 51.143 51.143 53.181 -2.038 RESID 62 (L): CB 43.344 43.344 45.020 -1.676 RESID 62 (L): H 9.284 9.284 9.473 -0.189 RESID 63 (S): N 116.370 116.370 116.811 -0.441 RESID 63 (S): HA 5.328 5.328 5.554 -0.226 RESID 63 (S): C 174.576 174.576 173.383 1.193 RESID 63 (S): CA 54.893 54.893 56.378 -1.485 RESID 63 (S): CB 64.901 64.901 65.275 -0.374 RESID 63 (S): H 9.117 9.117 9.074 0.043 RESID 64 (G): N 111.783 111.783 114.197 -2.414 RESID 64 (G): C 173.058 173.058 172.483 0.575 RESID 64 (G): CA 45.547 45.547 45.173 0.374 RESID 64 (G): H 8.723 8.723 8.707 0.016 RESID 74 (G): C 173.703 173.703 175.414 -1.711 RESID 74 (G): CA 45.507 45.507 45.987 -0.480 RESID 75 (Q): N 116.093 116.093 118.366 -2.273 RESID 75 (Q): HA 4.229 4.229 4.299 -0.070 RESID 75 (Q): C 177.319 177.319 176.476 0.843 RESID 75 (Q): CA 56.016 56.016 57.874 -1.858 RESID 75 (Q): CB 29.310 29.310 29.639 -0.329 RESID 75 (Q): H 7.598 7.598 7.851 -0.253 RESID 76 (L): N 117.894 117.894 116.966 0.928 RESID 76 (L): HA 4.373 4.373 4.655 -0.282 RESID 76 (L): C 175.639 175.639 174.824 0.815 RESID 76 (L): CA 54.578 54.578 54.504 0.074 RESID 76 (L): CB 41.720 41.720 41.773 -0.053 RESID 76 (L): H 7.285 7.285 7.696 -0.411 RESID 77 (K): N 122.287 122.287 119.629 2.658 RESID 77 (K): HA 4.545 4.545 4.310 0.235 RESID 77 (K): C 175.553 175.553 176.032 -0.479 RESID 77 (K): CA 53.336 53.336 56.333 -2.997 RESID 77 (K): CB 36.380 36.380 34.136 2.244 RESID 77 (K): H 9.513 9.513 7.640 1.873 RESID 78 (E): N 118.949 118.949 120.728 -1.779 RESID 78 (E): HA 3.523 3.523 4.426 -0.903 RESID 78 (E): C 177.053 177.053 177.061 -0.008 RESID 78 (E): CA 59.205 59.205 59.022 0.183 RESID 78 (E): CB 28.284 28.284 29.605 -1.321 RESID 78 (E): H 8.900 8.900 8.972 -0.072 RESID 79 (K): N 114.843 114.843 115.616 -0.773 RESID 79 (K): HA 3.751 3.751 4.318 -0.567 RESID 79 (K): C 176.434 176.434 176.089 0.345 RESID 79 (K): CA 59.231 59.231 57.066 2.165 RESID 79 (K): CB 29.657 29.657 32.531 -2.874 RESID 79 (K): H 8.909 8.909 8.024 0.885 RESID 80 (D): N 119.664 119.664 120.493 -0.829 RESID 80 (D): HA 4.946 4.946 4.570 0.376 RESID 80 (D): C 175.886 175.886 174.840 1.046 RESID 80 (D): CA 55.661 55.661 55.791 -0.130 RESID 80 (D): CB 41.782 41.782 42.001 -0.219 RESID 80 (D): H 8.052 8.052 7.549 0.503 RESID 81 (T): N 111.597 111.597 113.508 -1.911 RESID 81 (T): HA 5.321 5.321 4.935 0.386 RESID 81 (T): C 174.221 174.221 173.158 1.063 RESID 81 (T): CA 61.103 61.103 61.523 -0.420 RESID 81 (T): CB 71.264 71.264 70.916 0.348 RESID 81 (T): H 8.083 8.083 8.354 -0.271 RESID 82 (L): N 120.358 120.358 126.420 -6.062 RESID 82 (L): HA 4.836 4.836 4.702 0.134 RESID 82 (L): C 174.850 174.850 175.812 -0.962 RESID 82 (L): CA 53.721 53.721 54.087 -0.366 RESID 82 (L): CB 45.655 45.655 43.031 2.624 RESID 82 (L): H 8.684 8.684 8.586 0.098 RESID 83 (V): N 121.834 121.834 123.051 -1.217 RESID 83 (V): HA 5.269 5.269 5.405 -0.136 RESID 83 (V): C 174.766 174.766 175.265 -0.499 RESID 83 (V): CA 61.157 61.157 60.897 0.260 RESID 83 (V): CB 34.923 34.923 33.730 1.193 RESID 83 (V): H 8.670 8.670 8.558 0.112 RESID 84 (L): N 129.811 129.811 128.725 1.086 RESID 84 (L): HA 5.647 5.647 5.222 0.425 RESID 84 (L): C 175.644 175.644 176.120 -0.476 RESID 84 (L): CA 53.160 53.160 53.613 -0.453 RESID 84 (L): CB 46.815 46.815 44.668 2.147 RESID 84 (L): H 10.025 10.025 9.452 0.573 RESID 85 (E): N 125.273 125.273 124.076 1.197 RESID 85 (E): HA 5.293 5.293 5.538 -0.245 RESID 85 (E): C 175.910 175.910 175.574 0.336 RESID 85 (E): CA 54.716 54.716 55.067 -0.351 RESID 85 (E): CB 30.904 30.904 31.188 -0.284 RESID 85 (E): H 9.117 9.117 8.966 0.151 RESID 86 (Y): N 125.299 125.299 125.943 -0.644 RESID 86 (Y): HA 4.825 4.825 4.796 0.029 RESID 86 (Y): C 174.077 174.077 174.877 -0.800 RESID 86 (Y): CA 57.516 57.516 58.228 -0.712 RESID 86 (Y): CB 41.720 41.720 42.603 -0.883 RESID 86 (Y): H 9.056 9.056 9.262 -0.206 RESID 87 (D): N 131.006 131.006 127.781 3.225 RESID 87 (D): HA 3.921 3.921 4.369 -0.448 RESID 87 (D): C 171.773 171.773 175.556 -3.783 RESID 87 (D): CA 54.613 54.613 54.868 -0.255 RESID 87 (D): CB 39.659 39.659 40.127 -0.468 RESID 87 (D): H 9.071 9.071 9.065 0.006 RESID 88 (N): N 109.843 109.843 110.369 -0.526 RESID 88 (N): HA 4.159 4.159 4.317 -0.158 RESID 88 (N): C 173.995 173.995 173.960 0.035 RESID 88 (N): CA 54.528 54.528 54.951 -0.423 RESID 88 (N): CB 37.383 37.383 38.303 -0.920 RESID 88 (N): H 8.613 8.613 8.755 -0.142 RESID 89 (K): N 119.021 119.021 118.486 0.535 RESID 89 (K): HA 4.714 4.714 4.816 -0.102 RESID 89 (K): C 174.644 174.644 175.425 -0.781 RESID 89 (K): CA 55.133 55.133 55.313 -0.180 RESID 89 (K): CB 36.460 36.460 36.120 0.340 RESID 89 (K): H 7.903 7.903 7.770 0.133 RESID 90 (T): N 117.141 117.141 118.380 -1.239 RESID 90 (T): HA 4.819 4.819 5.397 -0.578 RESID 90 (T): C 172.823 172.823 173.826 -1.003 RESID 90 (T): CA 61.745 61.745 61.192 0.553 RESID 90 (T): CB 69.709 69.709 70.157 -0.448 RESID 90 (T): H 8.451 8.451 8.947 -0.496 RESID 91 (Y): N 127.333 127.333 126.531 0.802 RESID 91 (Y): HA 4.620 4.620 4.761 -0.141 RESID 91 (Y): C 174.313 174.313 175.693 -1.380 RESID 91 (Y): CA 56.764 56.764 56.995 -0.231 RESID 91 (Y): CB 41.054 41.054 40.992 0.062 RESID 91 (Y): H 9.552 9.552 9.811 -0.259 RESID 92 (T): N 117.709 117.709 119.908 -2.199 RESID 92 (T): HA 4.941 4.941 4.797 0.144 RESID 92 (T): C 172.464 172.464 173.481 -1.017 RESID 92 (T): CA 61.320 61.320 62.259 -0.939 RESID 92 (T): CB 69.546 69.546 69.439 0.107 RESID 92 (T): H 8.705 8.705 9.019 -0.314 RESID 93 (Y): N 122.946 122.946 126.173 -3.227 RESID 93 (Y): HA 5.431 5.431 5.464 -0.033 RESID 93 (Y): C 174.846 174.846 175.346 -0.500 RESID 93 (Y): CA 55.804 55.804 56.649 -0.845 RESID 93 (Y): CB 42.627 42.627 42.826 -0.199 RESID 93 (Y): H 9.381 9.381 9.633 -0.252 RESID 94 (E): N 121.240 121.240 121.070 0.170 RESID 94 (E): HA 4.901 4.901 5.046 -0.145 RESID 94 (E): C 177.060 177.060 175.692 1.368 RESID 94 (E): CA 54.073 54.073 53.868 0.205 RESID 94 (E): CB 33.787 33.787 34.211 -0.424 RESID 94 (E): H 9.100 9.100 9.310 -0.210 RESID 95 (I): N 128.525 128.525 127.009 1.516 RESID 95 (I): HA 3.737 3.737 4.273 -0.536 RESID 95 (I): C 176.261 176.261 176.897 -0.636 RESID 95 (I): CA 64.664 64.664 62.533 2.131 RESID 95 (I): CB 37.472 37.472 36.207 1.265 RESID 95 (I): H 9.293 9.293 8.408 0.885 RESID 96 (Q): N 127.221 127.221 128.863 -1.642 RESID 96 (Q): HA 4.831 4.831 4.478 0.353 RESID 96 (Q): C 174.674 174.674 176.225 -1.551 RESID 96 (Q): CA 54.632 54.632 56.758 -2.126 RESID 96 (Q): CB 31.165 31.165 30.364 0.801 RESID 96 (Q): H 10.106 10.106 8.549 1.557 RESID 97 (K): N 120.717 120.717 118.783 1.934 RESID 97 (K): HA 4.658 4.658 4.662 -0.004 RESID 97 (K): C 173.200 173.200 173.957 -0.757 RESID 97 (K): CA 56.528 56.528 56.322 0.206 RESID 97 (K): CB 36.462 36.462 35.095 1.367 RESID 97 (K): H 7.958 7.958 7.651 0.307 RESID 98 (I): N 125.089 125.089 124.108 0.981 RESID 98 (I): HA 5.221 5.221 4.812 0.409 RESID 98 (I): C 175.821 175.821 175.556 0.265 RESID 98 (I): CA 60.078 60.078 59.979 0.099 RESID 98 (I): CB 42.082 42.082 40.116 1.966 RESID 98 (I): H 8.458 8.458 8.611 -0.153 RESID 99 (W): N 129.003 129.003 124.584 4.419 RESID 99 (W): HA 4.661 4.661 4.996 -0.335 RESID 99 (W): C 170.353 170.353 172.927 -2.574 RESID 99 (W): CA 56.388 56.388 55.891 0.497 RESID 99 (W): CB 31.158 31.158 30.703 0.455 RESID 99 (W): H 9.291 9.291 7.986 1.305 RESID 100 (I): N 117.739 117.739 120.977 -3.238 RESID 100 (I): HA 4.616 4.616 4.821 -0.205 RESID 100 (I): C 176.258 176.258 175.348 0.910 RESID 100 (I): CA 58.973 58.973 60.095 -1.122 RESID 100 (I): CB 40.734 40.734 41.026 -0.292 RESID 100 (I): H 7.778 7.778 8.316 -0.538 RESID 101 (T): N 120.676 120.676 119.322 1.354 RESID 101 (T): HA 4.755 4.755 4.710 0.045 RESID 101 (T): C 172.069 172.069 172.559 -0.490 RESID 101 (T): CA 57.557 57.557 59.662 -2.105 RESID 101 (T): CB 70.656 70.656 71.200 -0.544 RESID 101 (T): H 8.587 8.587 8.761 -0.174 RESID 102 (H): N 119.885 119.885 120.416 -0.531 RESID 102 (H): HA 5.401 5.401 4.555 0.846 RESID 102 (H): C 176.781 176.781 176.656 0.125 RESID 102 (H): CA 54.482 54.482 57.420 -2.938 RESID 102 (H): CB 31.240 31.240 31.113 0.127 RESID 102 (H): H 8.194 8.194 8.726 -0.532 RESID 103 (A): N 121.632 121.632 127.348 -5.716 RESID 103 (A): HA 3.710 3.710 4.019 -0.309 RESID 103 (A): C 177.587 177.587 177.822 -0.235 RESID 103 (A): CA 54.899 54.899 54.104 0.795 RESID 103 (A): CB 17.981 17.981 18.815 -0.834 RESID 103 (A): H 8.405 8.405 9.229 -0.824 RESID 104 (D): N 114.513 114.513 116.340 -1.827 RESID 104 (D): HA 4.603 4.603 4.661 -0.058 RESID 104 (D): C 175.283 175.283 175.374 -0.091 RESID 104 (D): CA 53.070 53.070 54.575 -1.506 RESID 104 (D): CB 40.034 40.034 41.007 -0.973 RESID 104 (D): H 8.314 8.314 8.226 0.088 RESID 105 (D): N 119.184 119.184 121.466 -2.282 RESID 105 (D): HA 4.170 4.170 4.680 -0.510 RESID 105 (D): C 177.674 177.674 177.013 0.661 RESID 105 (D): CA 54.268 54.268 53.217 1.051 RESID 105 (D): CB 39.846 39.846 40.523 -0.677 RESID 105 (D): H 7.043 7.043 7.833 -0.790 RESID 106 (R): N 127.998 127.998 126.931 1.067 RESID 106 (R): HA 4.368 4.368 4.049 0.319 RESID 106 (R): C 177.709 177.709 177.749 -0.040 RESID 106 (R): CA 55.888 55.888 59.201 -3.313 RESID 106 (R): CB 29.264 29.264 29.621 -0.357 RESID 106 (R): H 8.921 8.921 7.963 0.958 RESID 107 (T): N 111.880 111.880 112.194 -0.314 RESID 107 (T): HA 4.139 4.139 4.038 0.101 RESID 107 (T): C 173.548 173.548 175.495 -1.947 RESID 107 (T): CA 62.350 62.350 65.179 -2.829 RESID 107 (T): CB 68.935 68.935 68.258 0.677 RESID 107 (T): H 8.857 8.857 8.274 0.583 RESID 108 (V): N 118.971 118.971 116.630 2.341 RESID 108 (V): HA 3.942 3.942 4.233 -0.291 RESID 108 (V): C 176.853 176.853 175.536 1.317 RESID 108 (V): CA 63.878 63.878 63.198 0.680 RESID 108 (V): CB 32.470 32.470 32.907 -0.438 RESID 108 (V): H 6.811 6.811 7.516 -0.705 RESID 109 (I): N 120.334 120.334 118.507 1.827 RESID 109 (I): HA 3.438 3.438 4.310 -0.872 RESID 109 (I): C 173.191 173.191 176.788 -3.597 RESID 109 (I): CA 60.963 60.963 60.289 0.674 RESID 109 (I): CB 33.933 33.933 37.299 -3.366 RESID 109 (I): H 8.053 8.053 8.184 -0.131 RESID 110 (I): N 118.981 118.981 119.492 -0.511 RESID 110 (I): HA 4.542 4.542 4.462 0.080 RESID 110 (I): C 174.405 174.405 175.240 -0.835 RESID 110 (I): CA 57.932 57.932 59.209 -1.277 RESID 110 (I): CB 42.146 42.146 38.129 4.018 RESID 110 (I): H 6.877 6.877 7.761 -0.884 RESID 111 (K): N 123.307 123.307 120.106 3.201 RESID 111 (K): HA 4.609 4.609 4.549 0.060 RESID 111 (K): C 176.528 176.528 176.416 0.112 RESID 111 (K): CA 56.695 56.695 56.422 0.273 RESID 111 (K): CB 33.092 33.092 33.268 -0.176 RESID 111 (K): H 8.492 8.492 8.162 0.330 RESID 112 (K): N 121.425 121.425 124.602 -3.177 RESID 112 (K): HA 4.706 4.706 4.327 0.379 RESID 112 (K): C 175.996 175.996 176.579 -0.583 RESID 112 (K): CA 53.271 53.271 55.239 -1.968 RESID 112 (K): CB 36.089 36.089 33.957 2.132 RESID 112 (K): H 8.351 8.351 8.598 -0.247 RESID 113 (E): N 119.533 119.533 123.041 -3.508 RESID 113 (E): HA 4.372 4.372 4.225 0.147 RESID 113 (E): C 174.477 174.477 175.781 -1.304 RESID 113 (E): CA 55.175 55.175 56.896 -1.721 RESID 113 (E): CB 29.097 29.097 29.705 -0.608 RESID 113 (E): H 8.815 8.815 8.759 0.056 RESID 114 (E): N 117.843 117.843 117.683 0.160 RESID 114 (E): HA 4.701 4.701 4.583 0.118 RESID 114 (E): C 172.378 172.378 173.591 -1.213 RESID 114 (E): CA 52.633 52.633 53.409 -0.776 RESID 114 (E): CB 30.487 30.487 30.287 0.200 RESID 114 (E): H 7.426 7.426 7.591 -0.165 RESID 115 (P): HA 4.725 4.725 4.921 -0.196 RESID 115 (P): CA 62.352 62.352 63.025 -0.673 RESID 115 (P): CB 30.706 30.706 31.523 -0.817 RESID 116 (I): N 130.464 130.464 124.134 6.330 RESID 116 (I): HA 4.785 4.785 4.988 -0.203 RESID 116 (I): C 172.992 172.992 174.310 -1.318 RESID 116 (I): CA 56.976 56.976 58.956 -1.980 RESID 116 (I): CB 41.420 41.420 42.250 -0.830 RESID 116 (I): H 7.830 7.830 8.309 -0.479 RESID 117 (L): N 128.504 128.504 128.825 -0.321 RESID 117 (L): HA 5.307 5.307 5.128 0.179 RESID 117 (L): C 174.488 174.488 174.984 -0.496 RESID 117 (L): CA 52.062 52.062 53.076 -1.014 RESID 117 (L): CB 45.447 45.447 44.356 1.091 RESID 117 (L): H 8.838 8.838 9.070 -0.232 RESID 118 (T): N 125.436 125.436 123.346 2.090 RESID 118 (T): HA 5.417 5.417 5.012 0.405 RESID 118 (T): C 173.169 173.169 172.619 0.550 RESID 118 (T): CA 60.596 60.596 61.815 -1.219 RESID 118 (T): CB 68.558 68.558 70.820 -2.262 RESID 118 (T): H 8.938 8.938 9.044 -0.106 RESID 119 (L): N 128.310 128.310 130.100 -1.790 RESID 119 (L): HA 5.103 5.103 5.097 0.006 RESID 119 (L): C 174.404 174.404 174.628 -0.224 RESID 119 (L): CA 52.439 52.439 53.331 -0.892 RESID 119 (L): CB 44.373 44.373 45.274 -0.901 RESID 119 (L): H 9.280 9.280 8.851 0.429 RESID 120 (T): N 117.635 117.635 121.243 -3.608 RESID 120 (T): HA 5.590 5.590 5.589 0.001 RESID 120 (T): C 172.735 172.735 174.032 -1.297 RESID 120 (T): CA 57.360 57.360 60.135 -2.775 RESID 120 (T): CB 70.136 70.136 70.059 0.076 RESID 120 (T): H 8.640 8.640 9.140 -0.500 RESID 121 (T): N 116.149 116.149 122.768 -6.619 RESID 121 (T): HA 4.766 4.766 5.148 -0.382 RESID 121 (T): C 174.145 174.145 174.003 0.142 RESID 121 (T): CA 59.550 59.550 60.200 -0.650 RESID 121 (T): CB 71.701 71.701 71.451 0.250 RESID 121 (T): H 8.374 8.374 8.552 -0.178 RESID 123 (Y): N 121.847 121.847 117.599 4.248 RESID 123 (Y): H 7.461 7.461 7.648 -0.187 RESID 125 (F): N 120.754 120.754 116.442 4.312 RESID 125 (F): HA 4.420 4.420 4.268 0.152 RESID 125 (F): C 176.083 176.083 176.139 -0.056 RESID 125 (F): CA 58.918 58.918 59.590 -0.673 RESID 125 (F): CB 38.624 38.624 38.152 0.472 RESID 125 (F): H 7.334 7.334 8.548 -1.214 RESID 126 (D): N 114.938 114.938 119.987 -5.049 RESID 126 (D): HA 4.548 4.548 3.792 0.756 RESID 126 (D): C 175.285 175.285 175.745 -0.460 RESID 126 (D): CA 51.974 51.974 54.401 -2.427 RESID 126 (D): CB 39.454 39.454 40.748 -1.294 RESID 126 (D): H 8.179 8.179 7.217 0.962 RESID 127 (Y): N 121.170 121.170 120.517 0.653 RESID 127 (Y): HA 3.947 3.947 4.235 -0.288 RESID 127 (Y): C 175.022 175.022 175.659 -0.637 RESID 127 (Y): CA 58.734 58.734 58.552 0.182 RESID 127 (Y): CB 39.330 39.330 39.432 -0.102 RESID 127 (Y): H 7.196 7.196 7.878 -0.682 RESID 128 (I): N 127.293 127.293 125.110 2.183 RESID 128 (I): HA 4.081 4.081 3.801 0.280 RESID 128 (I): C 174.579 174.579 175.506 -0.927 RESID 128 (I): CA 60.165 60.165 60.221 -0.056 RESID 128 (I): CB 37.120 37.120 36.412 0.708 RESID 128 (I): H 7.634 7.634 7.732 -0.098 RESID 129 (G): N 114.862 114.862 117.181 -2.319 RESID 129 (G): C 172.992 172.992 173.312 -0.320 RESID 129 (G): CA 43.458 43.458 44.650 -1.192 RESID 129 (G): H 8.150 8.150 8.351 -0.201 RESID 130 (D): N 122.165 122.165 123.221 -1.056 RESID 130 (D): HA 4.639 4.639 4.902 -0.263 RESID 130 (D): C 174.579 174.579 174.753 -0.174 RESID 130 (D): CA 53.344 53.344 53.987 -0.643 RESID 130 (D): CB 39.979 39.979 41.462 -1.483 RESID 130 (D): H 8.541 8.541 8.761 -0.220 RESID 131 (A): N 129.087 129.087 126.553 2.534 RESID 131 (A): HA 3.673 3.673 4.774 -1.101 RESID 131 (A): C 176.791 176.791 175.240 1.551 RESID 131 (A): CA 50.186 50.186 49.497 0.689 RESID 131 (A): CB 17.692 17.692 19.002 -1.310 RESID 131 (A): H 8.280 8.280 8.156 0.124 RESID 133 (D): N 117.477 117.477 115.341 2.136 RESID 133 (D): HA 5.512 5.512 4.456 1.056 RESID 133 (D): C 175.988 175.988 175.047 0.941 RESID 133 (D): CA 53.067 53.067 53.075 -0.008 RESID 133 (D): CB 45.102 45.102 43.378 1.724 RESID 133 (D): H 7.355 7.355 7.711 -0.356 RESID 134 (R): N 120.986 120.986 118.809 2.177 RESID 134 (R): HA 4.871 4.871 4.716 0.155 RESID 134 (R): C 172.288 172.288 175.912 -3.624 RESID 134 (R): CA 53.958 53.958 53.941 0.017 RESID 134 (R): CB 33.787 33.787 31.784 2.003 RESID 134 (R): H 9.308 9.308 9.046 0.262 RESID 135 (Y): N 127.342 127.342 124.758 2.584 RESID 135 (Y): HA 4.037 4.037 4.285 -0.248 RESID 135 (Y): C 173.811 173.811 174.709 -0.898 RESID 135 (Y): CA 57.419 57.419 59.414 -1.995 RESID 135 (Y): CB 40.515 40.515 39.218 1.297 RESID 135 (Y): H 8.867 8.867 8.287 0.580 RESID 136 (I): N 128.458 128.458 127.807 0.651 RESID 136 (I): HA 4.133 4.133 4.552 -0.419 RESID 136 (I): C 173.610 173.610 174.135 -0.525 RESID 136 (I): CA 58.968 58.968 58.712 0.255 RESID 136 (I): CB 40.998 40.998 37.593 3.405 RESID 136 (I): H 8.569 8.569 8.443 0.126 RESID 137 (I): N 123.623 123.623 129.130 -5.507 RESID 137 (I): HA 4.330 4.330 4.039 0.291 RESID 137 (I): C 173.524 173.524 173.789 -0.265 RESID 137 (I): CA 59.873 59.873 59.721 0.152 RESID 137 (I): CB 40.767 40.767 39.615 1.152 RESID 137 (I): H 8.263 8.263 8.682 -0.419 RESID 138 (E): N 127.009 127.009 129.769 -2.760 RESID 138 (E): HA 5.219 5.219 4.945 0.274 RESID 138 (E): C 175.383 175.383 174.777 0.606 RESID 138 (E): CA 54.895 54.895 54.664 0.231 RESID 138 (E): CB 33.904 33.904 32.690 1.214 RESID 138 (E): H 9.166 9.166 8.042 1.124 RESID 139 (A): N 132.785 132.785 127.812 4.973 RESID 139 (A): HA 5.231 5.231 5.361 -0.130 RESID 139 (A): C 173.789 173.789 175.015 -1.226 RESID 139 (A): CA 50.197 50.197 51.066 -0.869 RESID 139 (A): CB 24.262 24.262 23.314 0.947 RESID 139 (A): H 10.313 10.313 8.688 1.625 RESID 140 (K): N 120.672 120.672 123.877 -3.205 RESID 140 (K): HA 5.062 5.062 5.141 -0.079 RESID 140 (K): C 175.807 175.807 175.276 0.531 RESID 140 (K): CA 54.250 54.250 54.026 0.224 RESID 140 (K): CB 34.937 34.937 36.695 -1.758 RESID 140 (K): H 8.507 8.507 8.782 -0.275 RESID 141 (L): N 126.557 126.557 127.788 -1.231 RESID 141 (L): HA 4.107 4.107 3.884 0.223 RESID 141 (L): C 177.236 177.236 176.721 0.515 RESID 141 (L): CA 56.169 56.169 55.582 0.587 RESID 141 (L): CB 42.408 42.408 42.218 0.190 RESID 141 (L): H 7.560 7.560 8.338 -0.778 RESID 142 (T): N 119.454 119.454 120.935 -1.481 RESID 142 (T): HA 4.522 4.522 4.449 0.073 RESID 142 (T): C 175.187 175.187 174.717 0.470 RESID 142 (T): CA 60.915 60.915 61.893 -0.978 RESID 142 (T): CB 69.490 69.490 70.632 -1.142 RESID 142 (T): H 9.562 9.562 8.995 0.567 RESID 143 (G): N 109.946 109.946 109.748 0.198 RESID 143 (G): C 170.713 170.713 171.917 -1.204 RESID 143 (G): CA 45.254 45.254 43.976 1.278 RESID 143 (G): H 7.513 7.513 7.543 -0.030 RESID 144 (S): N 112.778 112.778 112.833 -0.055 RESID 144 (S): HA 5.059 5.059 5.034 0.025 RESID 144 (S): C 173.178 173.178 172.107 1.071 RESID 144 (S): CA 56.393 56.393 56.820 -0.427 RESID 144 (S): CB 65.587 65.587 66.086 -0.499 RESID 144 (S): H 7.877 7.877 7.861 0.016 RESID 145 (Y): N 119.351 119.351 118.754 0.597 RESID 145 (Y): HA 4.755 4.755 4.715 0.040 RESID 145 (Y): C 174.580 174.580 174.038 0.542 RESID 145 (Y): CA 56.413 56.413 56.915 -0.502 RESID 145 (Y): CB 40.096 40.096 43.519 -3.423 RESID 145 (Y): H 8.374 8.374 8.742 -0.368 RESID 146 (S): N 117.533 117.533 115.623 1.910 RESID 146 (S): HA 4.564 4.564 4.791 -0.227 RESID 146 (S): CA 58.000 58.000 56.886 1.113 RESID 146 (S): CB 63.905 63.905 65.710 -1.804 RESID 146 (S): H 8.502 8.502 8.553 -0.051 N HA C CA CB H RESID 8 (T): 6.978 0.321 0.232 -1.434 0.945 -0.013 RESID 9 (E): 2.742 0.286 -0.372 -2.668 0.553 -0.652 RESID 10 (H): 4.823 -0.544 0.522 -1.034 -2.609 -0.834 RESID 11 (K): 2.995 0.359 1.436 -2.406 0.105 0.124 RESID 12 (E): 3.611 -0.527 1.076 2.026 -0.751 0.333 RESID 13 (G): 2.231 ----- 0.468 -0.040 ----- 0.480 RESID 14 (E): 1.728 -0.314 0.256 1.726 -0.712 0.537 RESID 15 (K): -2.608 0.297 0.749 -0.582 -0.090 -0.127 RESID 16 (V): -3.190 0.407 -0.272 -1.734 1.634 0.972 RESID 17 (A): 1.279 0.154 -0.348 1.393 0.477 0.547 RESID 18 (M): -2.685 0.458 0.447 -0.946 -2.334 -0.094 RESID 19 (L): 1.103 -0.112 -0.656 -0.596 -0.526 -0.025 RESID 20 (N): 1.043 -0.005 0.575 -1.034 -1.298 0.997 RESID 21 (I): -1.849 -0.049 -0.606 -0.157 -1.134 -0.696 RESID 22 (P): ----- -0.233 ----- 0.406 -0.298 ----- RESID 23 (K): -0.655 -0.166 -0.133 -0.177 0.981 0.855 RESID 24 (L): -4.876 -0.136 -0.647 -1.386 0.823 -1.068 RESID 25 (K): -0.177 -0.177 -0.248 -0.743 -0.593 0.357 RESID 26 (K): -3.252 0.061 -0.268 -0.552 0.232 -1.692 RESID 27 (K): 1.093 0.227 0.380 -1.176 -0.281 -0.120 RESID 28 (F): -1.738 0.009 1.190 -1.058 -1.413 -0.199 RESID 29 (S): 2.735 0.270 -1.174 1.583 0.501 0.225 RESID 30 (I): -4.440 0.473 0.112 -0.935 0.262 -0.400 RESID 31 (Y): 1.674 0.414 -0.785 -0.387 0.416 0.702 RESID 32 (W): -2.884 0.174 -0.912 -2.131 -0.705 -0.087 RESID 33 (G): 6.177 ----- -0.036 0.337 ----- -0.041 RESID 34 (A): -4.143 -0.026 -0.207 -1.262 -0.983 -0.284 RESID 35 (D): -7.349 -0.215 -0.172 -0.740 -0.320 -0.479 RESID 36 (D): -3.048 -0.008 0.448 -0.259 -0.992 -0.156 RESID 37 (A): -1.264 -0.097 1.985 0.355 -1.047 0.159 RESID 38 (T): ----- -0.587 ----- 7.757 2.726 0.334 RESID 42 (G): -0.444 ----- ----- 1.554 ----- ----- RESID 43 (V): 1.159 -0.267 -1.109 -0.374 1.937 0.726 RESID 44 (G): -0.031 ----- 0.843 0.099 ----- 0.723 RESID 45 (M): 4.957 -0.617 -0.657 0.168 -1.552 0.045 RESID 46 (F): -0.295 -0.702 0.865 0.931 0.840 0.465 RESID 47 (V): 5.003 -0.390 0.345 1.117 -1.628 0.570 RESID 48 (S): -1.299 0.105 0.591 0.305 0.403 -0.404 RESID 49 (D): -3.101 0.033 -2.045 -0.867 -0.755 0.028 RESID 50 (V): -3.222 0.105 -1.114 -1.609 -0.921 -0.013 RESID 51 (T): -3.177 0.814 -0.038 -3.145 1.877 -0.291 RESID 52 (T): -8.311 0.087 3.937 -0.811 1.217 -0.224 RESID 53 (T): -1.378 -0.507 2.755 3.008 -2.886 0.561 RESID 54 (P): ----- -0.465 ----- 1.889 -0.660 ----- RESID 55 (S): -10.839 0.105 2.243 0.282 -1.364 -0.974 RESID 56 (G): 0.467 ----- 1.419 -0.173 ----- 0.321 RESID 57 (G): -5.359 ----- -0.557 0.871 ----- -1.184 RESID 58 (G): -0.427 ----- 0.044 -0.604 ----- -0.366 RESID 59 (H): 5.310 0.406 0.603 -2.639 0.057 0.686 RESID 60 (T): 2.292 -0.191 -1.414 -0.153 0.074 0.527 RESID 61 (V): -0.398 -0.210 -0.781 -0.931 -0.476 -0.216 RESID 62 (L): -1.947 0.157 0.122 -2.038 -1.676 -0.189 RESID 63 (S): -0.441 -0.226 1.193 -1.485 -0.374 0.043 RESID 64 (G): -2.414 ----- 0.575 0.374 ----- 0.016 RESID 74 (G): ----- ----- -1.711 -0.480 ----- ----- RESID 75 (Q): -2.273 -0.070 0.843 -1.858 -0.329 -0.253 RESID 76 (L): 0.928 -0.282 0.815 0.074 -0.053 -0.411 RESID 77 (K): 2.658 0.235 -0.479 -2.997 2.244 1.873 RESID 78 (E): -1.779 -0.903 -0.008 0.183 -1.321 -0.072 RESID 79 (K): -0.773 -0.567 0.345 2.165 -2.874 0.885 RESID 80 (D): -0.829 0.376 1.046 -0.130 -0.219 0.503 RESID 81 (T): -1.911 0.386 1.063 -0.420 0.348 -0.271 RESID 82 (L): -6.062 0.134 -0.962 -0.366 2.624 0.098 RESID 83 (V): -1.217 -0.136 -0.499 0.260 1.193 0.112 RESID 84 (L): 1.086 0.425 -0.476 -0.453 2.147 0.573 RESID 85 (E): 1.197 -0.245 0.336 -0.351 -0.284 0.151 RESID 86 (Y): -0.644 0.029 -0.800 -0.712 -0.883 -0.206 RESID 87 (D): 3.225 -0.448 -3.783 -0.255 -0.468 0.006 RESID 88 (N): -0.526 -0.158 0.035 -0.423 -0.920 -0.142 RESID 89 (K): 0.535 -0.102 -0.781 -0.180 0.340 0.133 RESID 90 (T): -1.239 -0.578 -1.003 0.553 -0.448 -0.496 RESID 91 (Y): 0.802 -0.141 -1.380 -0.231 0.062 -0.259 RESID 92 (T): -2.199 0.144 -1.017 -0.939 0.107 -0.314 RESID 93 (Y): -3.227 -0.033 -0.500 -0.845 -0.199 -0.252 RESID 94 (E): 0.170 -0.145 1.368 0.205 -0.424 -0.210 RESID 95 (I): 1.516 -0.536 -0.636 2.131 1.265 0.885 RESID 96 (Q): -1.642 0.353 -1.551 -2.126 0.801 1.557 RESID 97 (K): 1.934 -0.004 -0.757 0.206 1.367 0.307 RESID 98 (I): 0.981 0.409 0.265 0.099 1.966 -0.153 RESID 99 (W): 4.419 -0.335 -2.574 0.497 0.455 1.305 RESID 100 (I): -3.238 -0.205 0.910 -1.122 -0.292 -0.538 RESID 101 (T): 1.354 0.045 -0.490 -2.105 -0.544 -0.174 RESID 102 (H): -0.531 0.846 0.125 -2.938 0.127 -0.532 RESID 103 (A): -5.716 -0.309 -0.235 0.795 -0.834 -0.824 RESID 104 (D): -1.827 -0.058 -0.091 -1.506 -0.973 0.088 RESID 105 (D): -2.282 -0.510 0.661 1.051 -0.677 -0.790 RESID 106 (R): 1.067 0.319 -0.040 -3.313 -0.357 0.958 RESID 107 (T): -0.314 0.101 -1.947 -2.829 0.677 0.583 RESID 108 (V): 2.341 -0.291 1.317 0.680 -0.438 -0.705 RESID 109 (I): 1.827 -0.872 -3.597 0.674 -3.366 -0.131 RESID 110 (I): -0.511 0.080 -0.835 -1.277 4.018 -0.884 RESID 111 (K): 3.201 0.060 0.112 0.273 -0.176 0.330 RESID 112 (K): -3.177 0.379 -0.583 -1.968 2.132 -0.247 RESID 113 (E): -3.508 0.147 -1.304 -1.721 -0.608 0.056 RESID 114 (E): 0.160 0.118 -1.213 -0.776 0.200 -0.165 RESID 115 (P): ----- -0.196 ----- -0.673 -0.817 ----- RESID 116 (I): 6.330 -0.203 -1.318 -1.980 -0.830 -0.479 RESID 117 (L): -0.321 0.179 -0.496 -1.014 1.091 -0.232 RESID 118 (T): 2.090 0.405 0.550 -1.219 -2.262 -0.106 RESID 119 (L): -1.790 0.006 -0.224 -0.892 -0.901 0.429 RESID 120 (T): -3.608 0.001 -1.297 -2.775 0.076 -0.500 RESID 121 (T): -6.619 -0.382 0.142 -0.650 0.250 -0.178 RESID 123 (Y): 4.248 ----- ----- ----- ----- -0.187 RESID 125 (F): 4.312 0.152 -0.056 -0.673 0.472 -1.214 RESID 126 (D): -5.049 0.756 -0.460 -2.427 -1.294 0.962 RESID 127 (Y): 0.653 -0.288 -0.637 0.182 -0.102 -0.682 RESID 128 (I): 2.183 0.280 -0.927 -0.056 0.708 -0.098 RESID 129 (G): -2.319 ----- -0.320 -1.192 ----- -0.201 RESID 130 (D): -1.056 -0.263 -0.174 -0.643 -1.483 -0.220 RESID 131 (A): 2.534 -1.101 1.551 0.689 -1.310 0.124 RESID 133 (D): 2.136 1.056 0.941 -0.008 1.724 -0.356 RESID 134 (R): 2.177 0.155 -3.624 0.017 2.003 0.262 RESID 135 (Y): 2.584 -0.248 -0.898 -1.995 1.297 0.580 RESID 136 (I): 0.651 -0.419 -0.525 0.255 3.405 0.126 RESID 137 (I): -5.507 0.291 -0.265 0.152 1.152 -0.419 RESID 138 (E): -2.760 0.274 0.606 0.231 1.214 1.124 RESID 139 (A): 4.973 -0.130 -1.226 -0.869 0.947 1.625 RESID 140 (K): -3.205 -0.079 0.531 0.224 -1.758 -0.275 RESID 141 (L): -1.231 0.223 0.515 0.587 0.190 -0.778 RESID 142 (T): -1.481 0.073 0.470 -0.978 -1.142 0.567 RESID 143 (G): 0.198 ----- -1.204 1.278 ----- -0.030 RESID 144 (S): -0.055 0.025 1.071 -0.427 -0.499 0.016 RESID 145 (Y): 0.597 0.040 0.542 -0.502 -3.423 -0.368 RESID 146 (S): 1.910 -0.227 ----- 1.113 -1.804 -0.051 DATA CS_STAT_INFO N RMS: 3.151 ppm Count: 120 Average Difference: 0.318 +/- 3.148 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 134 Average Difference: 0.037 +/- 0.398 ppm DATA CS_STAT_INFO C RMS: 1.142 ppm Count: 117 Average Difference: 0.136 +/- 1.139 ppm DATA CS_STAT_INFO CA RMS: 1.494 ppm Count: 124 Average Difference: 0.421 +/- 1.439 ppm DATA CS_STAT_INFO CB RMS: 1.329 ppm Count: 113 Average Difference: 0.087 +/- 1.332 ppm DATA CS_STAT_INFO HN RMS: 0.588 ppm Count: 120 Average Difference: -0.023 +/- 0.590 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 7 (Q): N 122.485 122.485 122.824 -0.339 RESID 7 (Q): CA 55.218 55.218 56.497 -1.279 RESID 7 (Q): CB 28.842 28.842 28.811 0.031 RESID 7 (Q): H 8.175 8.175 8.313 -0.138 RESID 8 (T): N 115.244 115.244 113.103 2.141 RESID 8 (T): HA 4.189 4.189 4.620 -0.431 RESID 8 (T): C 173.961 173.961 173.668 0.293 RESID 8 (T): CA 61.486 61.486 61.067 0.419 RESID 8 (T): CB 69.316 69.316 70.655 -1.339 RESID 8 (T): H 8.027 8.027 7.828 0.199 RESID 9 (E): N 123.496 123.496 122.112 1.384 RESID 9 (E): HA 4.060 4.060 4.349 -0.289 RESID 9 (E): C 175.555 175.555 175.287 0.268 RESID 9 (E): CA 55.868 55.868 56.261 -0.393 RESID 9 (E): CB 29.611 29.611 32.264 -2.652 RESID 9 (E): H 8.225 8.225 8.237 -0.012 RESID 10 (H): N 119.084 119.084 115.922 3.162 RESID 10 (H): HA 4.384 4.384 3.594 0.790 RESID 10 (H): C 173.742 173.742 174.416 -0.674 RESID 10 (H): CA 53.932 53.932 57.767 -3.835 RESID 10 (H): CB 28.922 28.922 28.649 0.273 RESID 10 (H): H 7.357 7.357 8.156 -0.799 RESID 11 (K): N 121.509 121.509 118.649 2.860 RESID 11 (K): HA 4.469 4.469 4.266 0.203 RESID 11 (K): C 176.210 176.210 177.045 -0.835 RESID 11 (K): CA 54.245 54.245 57.013 -2.768 RESID 11 (K): CB 33.548 33.548 33.083 0.465 RESID 11 (K): H 8.409 8.409 7.838 0.571 RESID 12 (E): N 123.025 123.025 120.197 2.828 RESID 12 (E): HA 4.240 4.240 4.682 -0.442 RESID 12 (E): C 178.023 178.023 176.541 1.482 RESID 12 (E): CA 58.350 58.350 56.651 1.699 RESID 12 (E): CB 29.254 29.254 30.535 -1.281 RESID 12 (E): H 8.929 8.929 8.501 0.428 RESID 13 (G): N 113.216 113.216 114.528 -1.312 RESID 13 (G): C 174.141 174.141 173.707 0.434 RESID 13 (G): CA 45.243 45.243 45.120 0.123 RESID 13 (G): H 9.714 9.714 9.054 0.660 RESID 14 (E): N 120.782 120.782 120.155 0.627 RESID 14 (E): HA 4.472 4.472 4.820 -0.348 RESID 14 (E): C 176.436 176.436 175.754 0.682 RESID 14 (E): CA 55.641 55.641 53.975 1.666 RESID 14 (E): CB 30.989 30.989 31.022 -0.033 RESID 14 (E): H 8.289 8.289 7.939 0.350 RESID 15 (K): N 125.126 125.126 124.963 0.163 RESID 15 (K): HA 4.100 4.100 3.709 0.391 RESID 15 (K): C 176.970 176.970 176.575 0.395 RESID 15 (K): CA 57.098 57.098 57.288 -0.189 RESID 15 (K): CB 31.680 31.680 31.960 -0.280 RESID 15 (K): H 8.978 8.978 8.911 0.067 RESID 16 (V): N 119.214 119.214 120.427 -1.213 RESID 16 (V): HA 4.572 4.572 4.212 0.360 RESID 16 (V): C 174.148 174.148 174.258 -0.110 RESID 16 (V): CA 60.141 60.141 61.203 -1.062 RESID 16 (V): CB 34.881 34.881 33.173 1.708 RESID 16 (V): H 8.976 8.976 8.395 0.581 RESID 17 (A): N 121.368 121.368 120.793 0.575 RESID 17 (A): HA 5.186 5.186 4.741 0.445 RESID 17 (A): C 174.664 174.664 174.515 0.149 RESID 17 (A): CA 51.098 51.098 51.003 0.095 RESID 17 (A): CB 22.853 22.853 22.377 0.476 RESID 17 (A): H 8.069 8.069 7.471 0.598 RESID 18 (M): N 116.475 116.475 120.145 -3.670 RESID 18 (M): HA 5.303 5.303 5.035 0.268 RESID 18 (M): C 174.413 174.413 173.964 0.449 RESID 18 (M): CA 53.607 53.607 54.554 -0.947 RESID 18 (M): CB 35.038 35.038 36.883 -1.845 RESID 18 (M): H 8.142 8.142 8.285 -0.143 RESID 19 (L): N 126.244 126.244 126.515 -0.271 RESID 19 (L): HA 5.268 5.268 5.164 0.104 RESID 19 (L): C 173.617 173.617 174.737 -1.120 RESID 19 (L): CA 52.851 52.851 53.087 -0.235 RESID 19 (L): CB 44.705 44.705 43.828 0.877 RESID 19 (L): H 9.369 9.369 9.383 -0.014 RESID 20 (N): N 126.596 126.596 125.336 1.260 RESID 20 (N): HA 5.340 5.340 5.318 0.022 RESID 20 (N): C 174.316 174.316 173.732 0.584 RESID 20 (N): CA 51.344 51.344 52.325 -0.981 RESID 20 (N): CB 40.972 40.972 42.053 -1.081 RESID 20 (N): H 10.032 10.032 9.002 1.030 RESID 21 (I): N 123.799 123.799 126.396 -2.597 RESID 21 (I): HA 4.829 4.829 4.897 -0.068 RESID 21 (I): C 174.409 174.409 174.996 -0.587 RESID 21 (I): CA 58.243 58.243 58.321 -0.078 RESID 21 (I): CB 37.477 37.477 38.845 -1.368 RESID 21 (I): H 8.614 8.614 9.332 -0.718 RESID 22 (P): HA 4.178 4.178 4.392 -0.214 RESID 22 (P): CA 65.629 65.629 65.027 0.602 RESID 22 (P): CB 31.806 31.806 32.151 -0.345 RESID 23 (K): N 118.170 118.170 119.331 -1.161 RESID 23 (K): HA 3.943 3.943 4.135 -0.192 RESID 23 (K): C 177.231 177.231 177.324 -0.093 RESID 23 (K): CA 58.643 58.643 58.277 0.366 RESID 23 (K): CB 33.171 33.171 32.236 0.935 RESID 23 (K): H 9.365 9.365 8.435 0.930 RESID 24 (L): N 111.984 111.984 118.571 -6.587 RESID 24 (L): HA 4.319 4.319 4.464 -0.145 RESID 24 (L): C 175.562 175.562 176.039 -0.477 RESID 24 (L): CA 52.965 52.965 54.361 -1.396 RESID 24 (L): CB 42.473 42.473 41.752 0.721 RESID 24 (L): H 6.919 6.919 8.057 -1.138 RESID 25 (K): N 115.814 115.814 116.260 -0.446 RESID 25 (K): HA 3.849 3.849 4.056 -0.207 RESID 25 (K): C 175.297 175.297 175.524 -0.227 RESID 25 (K): CA 56.598 56.598 57.077 -0.479 RESID 25 (K): CB 28.918 28.918 29.236 -0.318 RESID 25 (K): H 7.912 7.912 7.427 0.485 RESID 26 (K): N 115.145 115.145 119.098 -3.953 RESID 26 (K): HA 4.559 4.559 4.435 0.124 RESID 26 (K): C 173.961 173.961 174.529 -0.568 RESID 26 (K): CA 53.788 53.788 54.462 -0.674 RESID 26 (K): CB 37.483 37.483 36.225 1.258 RESID 26 (K): H 6.765 6.765 8.168 -1.403 RESID 27 (K): N 119.758 119.758 119.453 0.305 RESID 27 (K): HA 5.452 5.452 5.191 0.261 RESID 27 (K): C 175.482 175.482 175.079 0.403 RESID 27 (K): CA 53.883 53.883 55.073 -1.190 RESID 27 (K): CB 35.855 35.855 36.092 -0.237 RESID 27 (K): H 7.885 7.885 7.897 -0.012 RESID 28 (F): N 119.077 119.077 121.186 -2.109 RESID 28 (F): HA 4.871 4.871 4.868 0.003 RESID 28 (F): C 175.477 175.477 174.193 1.284 RESID 28 (F): CA 56.100 56.100 56.734 -0.634 RESID 28 (F): CB 42.734 42.734 43.621 -0.887 RESID 28 (F): H 9.397 9.397 9.300 0.097 RESID 29 (S): N 121.189 121.189 116.927 4.262 RESID 29 (S): HA 4.848 4.848 4.610 0.238 RESID 29 (S): C 172.010 172.010 173.732 -1.722 RESID 29 (S): CA 59.961 59.961 57.264 2.697 RESID 29 (S): CB 64.433 64.433 63.603 0.830 RESID 29 (S): H 9.010 9.010 8.801 0.209 RESID 30 (I): N 120.881 120.881 127.847 -6.966 RESID 30 (I): HA 4.942 4.942 4.204 0.738 RESID 30 (I): C 174.874 174.874 174.697 0.177 RESID 30 (I): CA 57.775 57.775 59.322 -1.547 RESID 30 (I): CB 38.001 38.001 37.442 0.559 RESID 30 (I): H 8.084 8.084 8.849 -0.765 RESID 31 (Y): N 127.573 127.573 125.839 1.734 RESID 31 (Y): HA 5.299 5.299 4.957 0.342 RESID 31 (Y): C 174.806 174.806 175.292 -0.486 RESID 31 (Y): CA 56.120 56.120 56.299 -0.179 RESID 31 (Y): CB 41.139 41.139 41.238 -0.099 RESID 31 (Y): H 9.174 9.174 8.459 0.715 RESID 32 (W): N 121.993 121.993 124.480 -2.487 RESID 32 (W): HA 4.583 4.583 4.470 0.113 RESID 32 (W): C 175.194 175.194 176.094 -0.900 RESID 32 (W): CA 57.396 57.396 59.703 -2.307 RESID 32 (W): CB 29.670 29.670 30.497 -0.827 RESID 32 (W): H 9.007 9.007 8.630 0.377 RESID 33 (G): N 120.470 120.470 112.771 7.699 RESID 33 (G): C 171.936 171.936 171.896 0.040 RESID 33 (G): CA 44.532 44.532 44.323 0.209 RESID 33 (G): H 7.758 7.758 7.090 0.668 RESID 34 (A): N 120.239 120.239 123.101 -2.862 RESID 34 (A): HA 4.447 4.447 4.563 -0.116 RESID 34 (A): C 176.174 176.174 175.681 0.493 RESID 34 (A): CA 49.913 49.913 51.642 -1.729 RESID 34 (A): CB 18.955 18.955 20.837 -1.882 RESID 34 (A): H 7.883 7.883 8.082 -0.199 RESID 35 (D): N 118.828 118.828 125.127 -6.299 RESID 35 (D): HA 4.450 4.450 4.758 -0.308 RESID 35 (D): C 175.990 175.990 176.421 -0.431 RESID 35 (D): CA 53.030 53.030 53.492 -0.462 RESID 35 (D): CB 41.508 41.508 42.053 -0.546 RESID 35 (D): H 7.944 7.944 8.351 -0.407 RESID 36 (D): N 121.051 121.051 124.609 -3.558 RESID 36 (D): HA 4.335 4.335 4.500 -0.165 RESID 36 (D): C 177.296 177.296 177.169 0.127 RESID 36 (D): CA 55.183 55.183 56.052 -0.869 RESID 36 (D): CB 39.837 39.837 41.065 -1.228 RESID 36 (D): H 8.509 8.509 8.839 -0.330 RESID 37 (A): N 119.568 119.568 121.235 -1.667 RESID 37 (A): HA 4.060 4.060 4.168 -0.108 RESID 37 (A): C 179.598 179.598 177.874 1.724 RESID 37 (A): CA 53.967 53.967 53.583 0.384 RESID 37 (A): CB 18.009 18.009 18.899 -0.890 RESID 37 (A): H 8.169 8.169 7.910 0.259 RESID 38 (T): HA 3.850 3.850 4.177 -0.327 RESID 38 (T): CA 68.437 68.437 62.884 5.553 RESID 38 (T): CB 72.916 72.916 69.316 3.600 RESID 38 (T): H 7.621 7.621 7.501 0.120 RESID 42 (G): N 106.310 106.310 109.287 -2.977 RESID 42 (G): CA 46.480 46.480 45.340 1.140 RESID 43 (V): N 121.961 121.961 118.402 3.559 RESID 43 (V): HA 4.481 4.481 4.940 -0.459 RESID 43 (V): C 174.308 174.308 174.442 -0.134 RESID 43 (V): CA 61.079 61.079 59.664 1.415 RESID 43 (V): CB 32.911 32.911 32.047 0.864 RESID 43 (V): H 8.247 8.247 7.551 0.696 RESID 44 (G): N 114.325 114.325 112.492 1.833 RESID 44 (G): C 172.465 172.465 171.810 0.655 RESID 44 (G): CA 43.458 43.458 43.423 0.035 RESID 44 (G): H 9.063 9.063 8.255 0.808 RESID 45 (M): N 125.031 125.031 121.247 3.784 RESID 45 (M): HA 4.742 4.742 5.228 -0.486 RESID 45 (M): C 173.873 173.873 174.056 -0.183 RESID 45 (M): CA 54.084 54.084 54.271 -0.187 RESID 45 (M): CB 34.548 34.548 36.362 -1.814 RESID 45 (M): H 8.966 8.966 8.886 0.080 RESID 46 (F): N 127.637 127.637 125.452 2.185 RESID 46 (F): HA 3.611 3.611 4.293 -0.682 RESID 46 (F): C 175.023 175.023 173.890 1.133 RESID 46 (F): CA 59.286 59.286 58.579 0.707 RESID 46 (F): CB 40.644 40.644 39.849 0.796 RESID 46 (F): H 8.790 8.790 8.064 0.726 RESID 47 (V): N 130.695 130.695 126.911 3.784 RESID 47 (V): HA 3.663 3.663 3.814 -0.151 RESID 47 (V): C 174.235 174.235 174.076 0.159 RESID 47 (V): CA 61.455 61.455 61.498 -0.043 RESID 47 (V): CB 32.002 32.002 32.864 -0.862 RESID 47 (V): H 7.942 7.942 7.125 0.817 RESID 48 (S): N 120.391 120.391 123.929 -3.538 RESID 48 (S): HA 4.626 4.626 4.549 0.077 RESID 48 (S): C 173.167 173.167 173.528 -0.361 RESID 48 (S): CA 57.384 57.384 57.639 -0.255 RESID 48 (S): CB 65.720 65.720 65.128 0.592 RESID 48 (S): H 7.971 7.971 8.401 -0.430 RESID 49 (D): N 117.498 117.498 119.767 -2.269 RESID 49 (D): HA 4.603 4.603 4.740 -0.137 RESID 49 (D): C 174.539 174.539 176.822 -2.283 RESID 49 (D): CA 55.222 55.222 55.390 -0.168 RESID 49 (D): CB 40.206 40.206 41.432 -1.226 RESID 49 (D): H 8.701 8.701 8.749 -0.048 RESID 50 (V): N 109.465 109.465 114.084 -4.619 RESID 50 (V): HA 4.455 4.455 4.379 0.076 RESID 50 (V): C 174.487 174.487 176.596 -2.109 RESID 50 (V): CA 60.840 60.840 62.685 -1.845 RESID 50 (V): CB 32.067 32.067 32.921 -0.854 RESID 50 (V): H 7.770 7.770 7.399 0.371 RESID 51 (T): N 110.572 110.572 114.593 -4.021 RESID 51 (T): HA 5.293 5.293 4.397 0.896 RESID 51 (T): C 174.591 174.591 174.748 -0.157 RESID 51 (T): CA 58.487 58.487 62.395 -3.908 RESID 51 (T): CB 71.674 71.674 69.911 1.763 RESID 51 (T): H 7.095 7.095 8.262 -1.167 RESID 52 (T): N 109.706 109.706 117.586 -7.880 RESID 52 (T): HA 4.988 4.988 4.993 -0.005 RESID 52 (T): C 177.060 177.060 173.219 3.841 RESID 52 (T): CA 59.777 59.777 60.752 -0.975 RESID 52 (T): CB 72.911 72.911 72.152 0.759 RESID 52 (T): H 8.836 8.836 9.064 -0.228 RESID 53 (T): N 113.970 113.970 115.571 -1.601 RESID 53 (T): HA 4.601 4.601 5.021 -0.420 RESID 53 (T): C 176.085 176.085 173.527 2.558 RESID 53 (T): CA 60.920 60.920 58.672 2.248 RESID 53 (T): CB 67.192 67.192 69.993 -2.800 RESID 53 (T): H 8.857 8.857 8.305 0.552 RESID 54 (P): HA 4.023 4.023 4.553 -0.530 RESID 54 (P): CA 64.658 64.658 62.781 1.877 RESID 54 (P): CB 29.665 29.665 30.311 -0.646 RESID 55 (S): N 105.932 105.932 117.233 -11.301 RESID 55 (S): HA 4.448 4.448 4.114 0.334 RESID 55 (S): C 176.253 176.253 173.911 2.342 RESID 55 (S): CA 58.086 58.086 57.595 0.491 RESID 55 (S): CB 62.950 62.950 64.186 -1.236 RESID 55 (S): H 6.879 6.879 7.917 -1.038 RESID 56 (G): N 109.826 109.826 108.199 1.627 RESID 56 (G): C 175.832 175.832 174.312 1.520 RESID 56 (G): CA 45.213 45.213 45.264 -0.051 RESID 56 (G): H 7.733 7.733 7.407 0.326 RESID 57 (G): N 105.805 105.805 111.485 -5.680 RESID 57 (G): C 172.905 172.905 173.283 -0.378 RESID 57 (G): CA 46.480 46.480 45.533 0.947 RESID 57 (G): H 7.481 7.481 8.743 -1.262 RESID 58 (G): N 109.086 109.086 108.912 0.174 RESID 58 (G): C 172.807 172.807 172.631 0.176 RESID 58 (G): CA 43.642 43.642 44.532 -0.890 RESID 58 (G): H 7.549 7.549 7.809 -0.260 RESID 59 (H): N 127.776 127.776 121.677 6.099 RESID 59 (H): HA 5.162 5.162 4.999 0.163 RESID 59 (H): C 174.930 174.930 174.157 0.773 RESID 59 (H): CA 52.820 52.820 55.247 -2.427 RESID 59 (H): CB 30.250 30.250 30.609 -0.359 RESID 59 (H): H 9.517 9.517 8.858 0.659 RESID 60 (T): N 127.768 127.768 125.148 2.620 RESID 60 (T): HA 4.870 4.870 4.951 -0.081 RESID 60 (T): C 171.847 171.847 172.958 -1.111 RESID 60 (T): CA 61.358 61.358 61.437 -0.079 RESID 60 (T): CB 69.821 69.821 70.470 -0.649 RESID 60 (T): H 9.769 9.769 9.314 0.455 RESID 61 (V): N 126.493 126.493 127.176 -0.683 RESID 61 (V): HA 4.641 4.641 4.970 -0.329 RESID 61 (V): C 173.794 173.794 174.544 -0.750 RESID 61 (V): CA 59.808 59.808 60.650 -0.842 RESID 61 (V): CB 33.334 33.334 33.500 -0.166 RESID 61 (V): H 8.534 8.534 8.746 -0.212 RESID 62 (L): N 126.342 126.342 128.700 -2.358 RESID 62 (L): HA 5.345 5.345 4.836 0.509 RESID 62 (L): C 175.554 175.554 175.205 0.349 RESID 62 (L): CA 51.143 51.143 53.264 -2.121 RESID 62 (L): CB 43.344 43.344 44.519 -1.175 RESID 62 (L): H 9.284 9.284 9.390 -0.106 RESID 63 (S): N 116.370 116.370 117.507 -1.137 RESID 63 (S): HA 5.328 5.328 5.758 -0.430 RESID 63 (S): C 174.576 174.576 173.318 1.258 RESID 63 (S): CA 54.893 54.893 55.963 -1.070 RESID 63 (S): CB 64.901 64.901 65.465 -0.563 RESID 63 (S): H 9.117 9.117 9.090 0.027 RESID 64 (G): N 111.783 111.783 111.831 -0.048 RESID 64 (G): C 173.058 173.058 172.105 0.953 RESID 64 (G): CA 45.547 45.547 44.535 1.012 RESID 64 (G): H 8.723 8.723 8.120 0.603 RESID 74 (G): C 173.703 173.703 175.771 -2.068 RESID 74 (G): CA 45.507 45.507 45.584 -0.077 RESID 75 (Q): N 116.093 116.093 119.493 -3.400 RESID 75 (Q): HA 4.229 4.229 4.175 0.054 RESID 75 (Q): C 177.319 177.319 177.303 0.016 RESID 75 (Q): CA 56.016 56.016 57.472 -1.456 RESID 75 (Q): CB 29.310 29.310 29.473 -0.163 RESID 75 (Q): H 7.598 7.598 8.183 -0.585 RESID 76 (L): N 117.894 117.894 121.272 -3.378 RESID 76 (L): HA 4.373 4.373 4.482 -0.109 RESID 76 (L): C 175.639 175.639 175.006 0.633 RESID 76 (L): CA 54.578 54.578 54.593 -0.015 RESID 76 (L): CB 41.720 41.720 40.071 1.649 RESID 76 (L): H 7.285 7.285 7.645 -0.360 RESID 77 (K): N 122.287 122.287 119.787 2.500 RESID 77 (K): HA 4.545 4.545 4.402 0.143 RESID 77 (K): C 175.553 175.553 175.958 -0.405 RESID 77 (K): CA 53.336 53.336 56.102 -2.765 RESID 77 (K): CB 36.380 36.380 34.120 2.260 RESID 77 (K): H 9.513 9.513 7.595 1.918 RESID 78 (E): N 118.949 118.949 120.897 -1.948 RESID 78 (E): HA 3.523 3.523 4.363 -0.840 RESID 78 (E): C 177.053 177.053 177.245 -0.192 RESID 78 (E): CA 59.205 59.205 59.271 -0.066 RESID 78 (E): CB 28.284 28.284 29.701 -1.417 RESID 78 (E): H 8.900 8.900 8.964 -0.064 RESID 79 (K): N 114.843 114.843 114.817 0.026 RESID 79 (K): HA 3.751 3.751 4.233 -0.482 RESID 79 (K): C 176.434 176.434 176.269 0.165 RESID 79 (K): CA 59.231 59.231 56.975 2.256 RESID 79 (K): CB 29.657 29.657 32.260 -2.603 RESID 79 (K): H 8.909 8.909 7.938 0.971 RESID 80 (D): N 119.664 119.664 120.426 -0.762 RESID 80 (D): HA 4.946 4.946 4.692 0.254 RESID 80 (D): C 175.886 175.886 175.101 0.785 RESID 80 (D): CA 55.661 55.661 54.599 1.062 RESID 80 (D): CB 41.782 41.782 42.735 -0.953 RESID 80 (D): H 8.052 8.052 7.639 0.413 RESID 81 (T): N 111.597 111.597 113.072 -1.475 RESID 81 (T): HA 5.321 5.321 5.038 0.283 RESID 81 (T): C 174.221 174.221 173.462 0.759 RESID 81 (T): CA 61.103 61.103 60.702 0.401 RESID 81 (T): CB 71.264 71.264 71.668 -0.404 RESID 81 (T): H 8.083 8.083 8.212 -0.129 RESID 82 (L): N 120.358 120.358 125.691 -5.333 RESID 82 (L): HA 4.836 4.836 4.745 0.091 RESID 82 (L): C 174.850 174.850 175.614 -0.764 RESID 82 (L): CA 53.721 53.721 53.902 -0.181 RESID 82 (L): CB 45.655 45.655 43.995 1.660 RESID 82 (L): H 8.684 8.684 9.203 -0.519 RESID 83 (V): N 121.834 121.834 124.820 -2.986 RESID 83 (V): HA 5.269 5.269 5.149 0.120 RESID 83 (V): C 174.766 174.766 175.106 -0.340 RESID 83 (V): CA 61.157 61.157 61.298 -0.141 RESID 83 (V): CB 34.923 34.923 32.901 2.022 RESID 83 (V): H 8.670 8.670 8.847 -0.177 RESID 84 (L): N 129.811 129.811 129.958 -0.147 RESID 84 (L): HA 5.647 5.647 4.807 0.840 RESID 84 (L): C 175.644 175.644 175.967 -0.323 RESID 84 (L): CA 53.160 53.160 54.022 -0.862 RESID 84 (L): CB 46.815 46.815 43.237 3.578 RESID 84 (L): H 10.025 10.025 9.147 0.878 RESID 85 (E): N 125.273 125.273 125.003 0.270 RESID 85 (E): HA 5.293 5.293 5.417 -0.124 RESID 85 (E): C 175.910 175.910 175.353 0.557 RESID 85 (E): CA 54.716 54.716 55.395 -0.679 RESID 85 (E): CB 30.904 30.904 31.318 -0.414 RESID 85 (E): H 9.117 9.117 8.816 0.301 RESID 86 (Y): N 125.299 125.299 126.218 -0.919 RESID 86 (Y): HA 4.825 4.825 4.799 0.026 RESID 86 (Y): C 174.077 174.077 174.560 -0.483 RESID 86 (Y): CA 57.516 57.516 58.188 -0.672 RESID 86 (Y): CB 41.720 41.720 42.453 -0.733 RESID 86 (Y): H 9.056 9.056 9.358 -0.302 RESID 87 (D): N 131.006 131.006 127.504 3.502 RESID 87 (D): HA 3.921 3.921 4.308 -0.387 RESID 87 (D): C 171.773 171.773 175.609 -3.836 RESID 87 (D): CA 54.613 54.613 55.106 -0.493 RESID 87 (D): CB 39.659 39.659 40.106 -0.447 RESID 87 (D): H 9.071 9.071 8.718 0.353 RESID 88 (N): N 109.843 109.843 110.606 -0.763 RESID 88 (N): HA 4.159 4.159 4.294 -0.135 RESID 88 (N): C 173.995 173.995 174.333 -0.338 RESID 88 (N): CA 54.528 54.528 54.602 -0.074 RESID 88 (N): CB 37.383 37.383 37.955 -0.572 RESID 88 (N): H 8.613 8.613 8.945 -0.332 RESID 89 (K): N 119.021 119.021 119.036 -0.015 RESID 89 (K): HA 4.714 4.714 4.768 -0.054 RESID 89 (K): C 174.644 174.644 175.188 -0.544 RESID 89 (K): CA 55.133 55.133 55.491 -0.358 RESID 89 (K): CB 36.460 36.460 35.788 0.672 RESID 89 (K): H 7.903 7.903 7.750 0.153 RESID 90 (T): N 117.141 117.141 119.721 -2.580 RESID 90 (T): HA 4.819 4.819 5.323 -0.504 RESID 90 (T): C 172.823 172.823 173.826 -1.003 RESID 90 (T): CA 61.745 61.745 62.060 -0.315 RESID 90 (T): CB 69.709 69.709 70.108 -0.399 RESID 90 (T): H 8.451 8.451 8.516 -0.065 RESID 91 (Y): N 127.333 127.333 127.112 0.221 RESID 91 (Y): HA 4.620 4.620 4.706 -0.086 RESID 91 (Y): C 174.313 174.313 175.712 -1.399 RESID 91 (Y): CA 56.764 56.764 56.995 -0.231 RESID 91 (Y): CB 41.054 41.054 41.074 -0.020 RESID 91 (Y): H 9.552 9.552 9.899 -0.347 RESID 92 (T): N 117.709 117.709 118.922 -1.213 RESID 92 (T): HA 4.941 4.941 4.763 0.178 RESID 92 (T): C 172.464 172.464 173.194 -0.730 RESID 92 (T): CA 61.320 61.320 61.912 -0.592 RESID 92 (T): CB 69.546 69.546 69.105 0.441 RESID 92 (T): H 8.705 8.705 8.777 -0.072 RESID 93 (Y): N 122.946 122.946 126.056 -3.110 RESID 93 (Y): HA 5.431 5.431 5.330 0.101 RESID 93 (Y): C 174.846 174.846 174.898 -0.052 RESID 93 (Y): CA 55.804 55.804 56.644 -0.840 RESID 93 (Y): CB 42.627 42.627 42.494 0.133 RESID 93 (Y): H 9.381 9.381 9.675 -0.294 RESID 94 (E): N 121.240 121.240 121.351 -0.111 RESID 94 (E): HA 4.901 4.901 5.077 -0.176 RESID 94 (E): C 177.060 177.060 175.521 1.539 RESID 94 (E): CA 54.073 54.073 53.904 0.169 RESID 94 (E): CB 33.787 33.787 34.310 -0.523 RESID 94 (E): H 9.100 9.100 9.344 -0.244 RESID 95 (I): N 128.525 128.525 126.740 1.785 RESID 95 (I): HA 3.737 3.737 4.170 -0.433 RESID 95 (I): C 176.261 176.261 176.913 -0.652 RESID 95 (I): CA 64.664 64.664 63.010 1.654 RESID 95 (I): CB 37.472 37.472 36.365 1.107 RESID 95 (I): H 9.293 9.293 8.442 0.851 RESID 96 (Q): N 127.221 127.221 128.998 -1.777 RESID 96 (Q): HA 4.831 4.831 4.351 0.480 RESID 96 (Q): C 174.674 174.674 176.189 -1.515 RESID 96 (Q): CA 54.632 54.632 57.859 -3.227 RESID 96 (Q): CB 31.165 31.165 29.936 1.229 RESID 96 (Q): H 10.106 10.106 8.711 1.395 RESID 97 (K): N 120.717 120.717 118.414 2.303 RESID 97 (K): HA 4.658 4.658 4.681 -0.023 RESID 97 (K): C 173.200 173.200 174.118 -0.918 RESID 97 (K): CA 56.528 56.528 55.627 0.901 RESID 97 (K): CB 36.462 36.462 35.428 1.034 RESID 97 (K): H 7.958 7.958 7.638 0.320 RESID 98 (I): N 125.089 125.089 122.459 2.630 RESID 98 (I): HA 5.221 5.221 4.891 0.330 RESID 98 (I): C 175.821 175.821 175.601 0.220 RESID 98 (I): CA 60.078 60.078 59.752 0.326 RESID 98 (I): CB 42.082 42.082 40.506 1.576 RESID 98 (I): H 8.458 8.458 8.546 -0.088 RESID 99 (W): N 129.003 129.003 124.517 4.486 RESID 99 (W): HA 4.661 4.661 4.949 -0.288 RESID 99 (W): C 170.353 170.353 172.815 -2.462 RESID 99 (W): CA 56.388 56.388 56.126 0.262 RESID 99 (W): CB 31.158 31.158 30.493 0.665 RESID 99 (W): H 9.291 9.291 8.040 1.251 RESID 100 (I): N 117.739 117.739 120.334 -2.595 RESID 100 (I): HA 4.616 4.616 4.794 -0.178 RESID 100 (I): C 176.258 176.258 175.601 0.657 RESID 100 (I): CA 58.973 58.973 59.897 -0.924 RESID 100 (I): CB 40.734 40.734 40.725 0.009 RESID 100 (I): H 7.778 7.778 8.323 -0.545 RESID 101 (T): N 120.676 120.676 120.115 0.561 RESID 101 (T): HA 4.755 4.755 4.781 -0.026 RESID 101 (T): C 172.069 172.069 173.136 -1.067 RESID 101 (T): CA 57.557 57.557 59.174 -1.617 RESID 101 (T): CB 70.656 70.656 71.300 -0.644 RESID 101 (T): H 8.587 8.587 8.932 -0.345 RESID 102 (H): N 119.885 119.885 120.436 -0.551 RESID 102 (H): HA 5.401 5.401 4.518 0.883 RESID 102 (H): C 176.781 176.781 176.467 0.314 RESID 102 (H): CA 54.482 54.482 58.258 -3.776 RESID 102 (H): CB 31.240 31.240 31.375 -0.135 RESID 102 (H): H 8.194 8.194 8.835 -0.641 RESID 103 (A): N 121.632 121.632 124.418 -2.786 RESID 103 (A): HA 3.710 3.710 4.079 -0.369 RESID 103 (A): C 177.587 177.587 177.260 0.327 RESID 103 (A): CA 54.899 54.899 53.947 0.952 RESID 103 (A): CB 17.981 17.981 19.047 -1.066 RESID 103 (A): H 8.405 8.405 8.301 0.104 RESID 104 (D): N 114.513 114.513 116.544 -2.031 RESID 104 (D): HA 4.603 4.603 4.654 -0.051 RESID 104 (D): C 175.283 175.283 174.899 0.384 RESID 104 (D): CA 53.070 53.070 53.124 -0.054 RESID 104 (D): CB 40.034 40.034 40.874 -0.840 RESID 104 (D): H 8.314 8.314 8.149 0.165 RESID 105 (D): N 119.184 119.184 120.805 -1.621 RESID 105 (D): HA 4.170 4.170 4.755 -0.585 RESID 105 (D): C 177.674 177.674 176.770 0.904 RESID 105 (D): CA 54.268 54.268 52.932 1.336 RESID 105 (D): CB 39.846 39.846 41.396 -1.550 RESID 105 (D): H 7.043 7.043 7.495 -0.452 RESID 106 (R): N 127.998 127.998 127.616 0.382 RESID 106 (R): HA 4.368 4.368 4.189 0.179 RESID 106 (R): C 177.709 177.709 177.991 -0.282 RESID 106 (R): CA 55.888 55.888 58.256 -2.368 RESID 106 (R): CB 29.264 29.264 29.948 -0.684 RESID 106 (R): H 8.921 8.921 8.384 0.537 RESID 107 (T): N 111.880 111.880 113.362 -1.482 RESID 107 (T): HA 4.139 4.139 4.072 0.067 RESID 107 (T): C 173.548 173.548 175.524 -1.976 RESID 107 (T): CA 62.350 62.350 65.107 -2.757 RESID 107 (T): CB 68.935 68.935 68.549 0.386 RESID 107 (T): H 8.857 8.857 8.424 0.433 RESID 108 (V): N 118.971 118.971 111.100 7.871 RESID 108 (V): HA 3.942 3.942 4.538 -0.596 RESID 108 (V): C 176.853 176.853 175.648 1.205 RESID 108 (V): CA 63.878 63.878 62.653 1.226 RESID 108 (V): CB 32.470 32.470 33.082 -0.612 RESID 108 (V): H 6.811 6.811 7.311 -0.500 RESID 109 (I): N 120.334 120.334 118.076 2.258 RESID 109 (I): HA 3.438 3.438 4.311 -0.873 RESID 109 (I): C 173.191 173.191 175.749 -2.558 RESID 109 (I): CA 60.963 60.963 59.916 1.048 RESID 109 (I): CB 33.933 33.933 37.991 -4.058 RESID 109 (I): H 8.053 8.053 7.872 0.181 RESID 110 (I): N 118.981 118.981 119.143 -0.162 RESID 110 (I): HA 4.542 4.542 4.492 0.050 RESID 110 (I): C 174.405 174.405 174.531 -0.126 RESID 110 (I): CA 57.932 57.932 59.275 -1.343 RESID 110 (I): CB 42.146 42.146 38.562 3.583 RESID 110 (I): H 6.877 6.877 7.731 -0.854 RESID 111 (K): N 123.307 123.307 120.116 3.191 RESID 111 (K): HA 4.609 4.609 4.662 -0.053 RESID 111 (K): C 176.528 176.528 175.758 0.770 RESID 111 (K): CA 56.695 56.695 55.825 0.870 RESID 111 (K): CB 33.092 33.092 34.000 -0.908 RESID 111 (K): H 8.492 8.492 8.088 0.404 RESID 112 (K): N 121.425 121.425 124.788 -3.363 RESID 112 (K): HA 4.706 4.706 4.545 0.161 RESID 112 (K): C 175.996 175.996 176.182 -0.186 RESID 112 (K): CA 53.271 53.271 55.213 -1.942 RESID 112 (K): CB 36.089 36.089 35.164 0.925 RESID 112 (K): H 8.351 8.351 8.695 -0.344 RESID 113 (E): N 119.533 119.533 120.276 -0.743 RESID 113 (E): HA 4.372 4.372 4.241 0.131 RESID 113 (E): C 174.477 174.477 175.650 -1.173 RESID 113 (E): CA 55.175 55.175 56.801 -1.626 RESID 113 (E): CB 29.097 29.097 30.302 -1.205 RESID 113 (E): H 8.815 8.815 8.730 0.085 RESID 114 (E): N 117.843 117.843 118.190 -0.347 RESID 114 (E): HA 4.701 4.701 4.733 -0.032 RESID 114 (E): C 172.378 172.378 174.074 -1.696 RESID 114 (E): CA 52.633 52.633 52.872 -0.239 RESID 114 (E): CB 30.487 30.487 29.929 0.558 RESID 114 (E): H 7.426 7.426 7.681 -0.255 RESID 115 (P): HA 4.725 4.725 4.972 -0.247 RESID 115 (P): CA 62.352 62.352 63.037 -0.685 RESID 115 (P): CB 30.706 30.706 31.201 -0.495 RESID 116 (I): N 130.464 130.464 123.985 6.479 RESID 116 (I): HA 4.785 4.785 4.981 -0.196 RESID 116 (I): C 172.992 172.992 174.371 -1.379 RESID 116 (I): CA 56.976 56.976 58.760 -1.784 RESID 116 (I): CB 41.420 41.420 41.888 -0.468 RESID 116 (I): H 7.830 7.830 8.286 -0.456 RESID 117 (L): N 128.504 128.504 129.087 -0.583 RESID 117 (L): HA 5.307 5.307 5.077 0.230 RESID 117 (L): C 174.488 174.488 175.026 -0.538 RESID 117 (L): CA 52.062 52.062 53.188 -1.126 RESID 117 (L): CB 45.447 45.447 44.398 1.049 RESID 117 (L): H 8.838 8.838 9.054 -0.216 RESID 118 (T): N 125.436 125.436 123.670 1.766 RESID 118 (T): HA 5.417 5.417 4.935 0.482 RESID 118 (T): C 173.169 173.169 172.765 0.404 RESID 118 (T): CA 60.596 60.596 62.063 -1.467 RESID 118 (T): CB 68.558 68.558 70.331 -1.773 RESID 118 (T): H 8.938 8.938 9.222 -0.284 RESID 119 (L): N 128.310 128.310 130.785 -2.475 RESID 119 (L): HA 5.103 5.103 5.201 -0.098 RESID 119 (L): C 174.404 174.404 174.689 -0.285 RESID 119 (L): CA 52.439 52.439 53.156 -0.717 RESID 119 (L): CB 44.373 44.373 44.781 -0.408 RESID 119 (L): H 9.280 9.280 8.944 0.336 RESID 120 (T): N 117.635 117.635 121.175 -3.540 RESID 120 (T): HA 5.590 5.590 5.726 -0.136 RESID 120 (T): C 172.735 172.735 173.868 -1.133 RESID 120 (T): CA 57.360 57.360 59.767 -2.407 RESID 120 (T): CB 70.136 70.136 70.925 -0.789 RESID 120 (T): H 8.640 8.640 9.350 -0.710 RESID 121 (T): N 116.149 116.149 121.063 -4.914 RESID 121 (T): HA 4.766 4.766 5.442 -0.676 RESID 121 (T): C 174.145 174.145 173.209 0.936 RESID 121 (T): CA 59.550 59.550 59.867 -0.317 RESID 121 (T): CB 71.701 71.701 71.389 0.312 RESID 121 (T): H 8.374 8.374 8.385 -0.011 RESID 123 (Y): N 121.847 121.847 120.309 1.538 RESID 123 (Y): H 7.461 7.461 8.477 -1.016 RESID 125 (F): N 120.754 120.754 118.479 2.275 RESID 125 (F): HA 4.420 4.420 4.263 0.157 RESID 125 (F): C 176.083 176.083 176.326 -0.243 RESID 125 (F): CA 58.918 58.918 60.360 -1.442 RESID 125 (F): CB 38.624 38.624 38.467 0.158 RESID 125 (F): H 7.334 7.334 8.596 -1.262 RESID 126 (D): N 114.938 114.938 118.207 -3.269 RESID 126 (D): HA 4.548 4.548 4.479 0.069 RESID 126 (D): C 175.285 175.285 176.652 -1.367 RESID 126 (D): CA 51.974 51.974 52.844 -0.870 RESID 126 (D): CB 39.454 39.454 39.517 -0.063 RESID 126 (D): H 8.179 8.179 7.428 0.751 RESID 127 (Y): N 121.170 121.170 119.610 1.560 RESID 127 (Y): HA 3.947 3.947 4.100 -0.153 RESID 127 (Y): C 175.022 175.022 175.698 -0.676 RESID 127 (Y): CA 58.734 58.734 59.282 -0.548 RESID 127 (Y): CB 39.330 39.330 38.630 0.701 RESID 127 (Y): H 7.196 7.196 8.191 -0.995 RESID 128 (I): N 127.293 127.293 121.215 6.078 RESID 128 (I): HA 4.081 4.081 3.739 0.342 RESID 128 (I): C 174.579 174.579 177.037 -2.458 RESID 128 (I): CA 60.165 60.165 62.274 -2.109 RESID 128 (I): CB 37.120 37.120 36.220 0.900 RESID 128 (I): H 7.634 7.634 7.940 -0.306 RESID 129 (G): N 114.862 114.862 117.307 -2.445 RESID 129 (G): C 172.992 172.992 173.205 -0.213 RESID 129 (G): CA 43.458 43.458 45.020 -1.562 RESID 129 (G): H 8.150 8.150 8.450 -0.300 RESID 130 (D): N 122.165 122.165 125.846 -3.681 RESID 130 (D): HA 4.639 4.639 4.470 0.169 RESID 130 (D): C 174.579 174.579 175.247 -0.668 RESID 130 (D): CA 53.344 53.344 53.184 0.160 RESID 130 (D): CB 39.979 39.979 41.527 -1.548 RESID 130 (D): H 8.541 8.541 7.970 0.571 RESID 131 (A): N 129.087 129.087 126.737 2.350 RESID 131 (A): HA 3.673 3.673 4.127 -0.454 RESID 131 (A): C 176.791 176.791 176.888 -0.097 RESID 131 (A): CA 50.186 50.186 50.605 -0.419 RESID 131 (A): CB 17.692 17.692 18.218 -0.526 RESID 131 (A): H 8.280 8.280 8.058 0.222 RESID 133 (D): N 117.477 117.477 116.432 1.045 RESID 133 (D): HA 5.512 5.512 4.715 0.797 RESID 133 (D): C 175.988 175.988 174.652 1.336 RESID 133 (D): CA 53.067 53.067 53.493 -0.426 RESID 133 (D): CB 45.102 45.102 42.702 2.400 RESID 133 (D): H 7.355 7.355 7.562 -0.207 RESID 134 (R): N 120.986 120.986 123.634 -2.648 RESID 134 (R): HA 4.871 4.871 4.558 0.313 RESID 134 (R): C 172.288 172.288 174.883 -2.595 RESID 134 (R): CA 53.958 53.958 54.420 -0.462 RESID 134 (R): CB 33.787 33.787 32.324 1.463 RESID 134 (R): H 9.308 9.308 9.059 0.249 RESID 135 (Y): N 127.342 127.342 125.881 1.461 RESID 135 (Y): HA 4.037 4.037 4.349 -0.312 RESID 135 (Y): C 173.811 173.811 174.078 -0.267 RESID 135 (Y): CA 57.419 57.419 59.496 -2.077 RESID 135 (Y): CB 40.515 40.515 39.781 0.735 RESID 135 (Y): H 8.867 8.867 8.964 -0.097 RESID 136 (I): N 128.458 128.458 126.294 2.164 RESID 136 (I): HA 4.133 4.133 4.584 -0.451 RESID 136 (I): C 173.610 173.610 173.936 -0.326 RESID 136 (I): CA 58.968 58.968 58.655 0.313 RESID 136 (I): CB 40.998 40.998 38.239 2.759 RESID 136 (I): H 8.569 8.569 8.384 0.185 RESID 137 (I): N 123.623 123.623 128.596 -4.973 RESID 137 (I): HA 4.330 4.330 4.187 0.143 RESID 137 (I): C 173.524 173.524 174.328 -0.804 RESID 137 (I): CA 59.873 59.873 59.140 0.733 RESID 137 (I): CB 40.767 40.767 38.162 2.605 RESID 137 (I): H 8.263 8.263 8.902 -0.639 RESID 138 (E): N 127.009 127.009 129.473 -2.464 RESID 138 (E): HA 5.219 5.219 4.939 0.280 RESID 138 (E): C 175.383 175.383 174.726 0.657 RESID 138 (E): CA 54.895 54.895 54.733 0.162 RESID 138 (E): CB 33.904 33.904 32.725 1.179 RESID 138 (E): H 9.166 9.166 8.074 1.092 RESID 139 (A): N 132.785 132.785 127.725 5.060 RESID 139 (A): HA 5.231 5.231 5.438 -0.207 RESID 139 (A): C 173.789 173.789 175.034 -1.245 RESID 139 (A): CA 50.197 50.197 50.943 -0.746 RESID 139 (A): CB 24.262 24.262 23.400 0.862 RESID 139 (A): H 10.313 10.313 8.736 1.577 RESID 140 (K): N 120.672 120.672 123.179 -2.507 RESID 140 (K): HA 5.062 5.062 5.217 -0.155 RESID 140 (K): C 175.807 175.807 175.128 0.679 RESID 140 (K): CA 54.250 54.250 53.979 0.271 RESID 140 (K): CB 34.937 34.937 37.025 -2.088 RESID 140 (K): H 8.507 8.507 8.723 -0.216 RESID 141 (L): N 126.557 126.557 126.851 -0.294 RESID 141 (L): HA 4.107 4.107 3.948 0.159 RESID 141 (L): C 177.236 177.236 176.660 0.576 RESID 141 (L): CA 56.169 56.169 55.493 0.676 RESID 141 (L): CB 42.408 42.408 42.127 0.282 RESID 141 (L): H 7.560 7.560 8.298 -0.738 RESID 142 (T): N 119.454 119.454 120.763 -1.309 RESID 142 (T): HA 4.522 4.522 4.474 0.048 RESID 142 (T): C 175.187 175.187 175.214 -0.027 RESID 142 (T): CA 60.915 60.915 61.645 -0.730 RESID 142 (T): CB 69.490 69.490 70.319 -0.829 RESID 142 (T): H 9.562 9.562 9.028 0.534 RESID 143 (G): N 109.946 109.946 108.809 1.137 RESID 143 (G): C 170.713 170.713 171.813 -1.100 RESID 143 (G): CA 45.254 45.254 43.714 1.540 RESID 143 (G): H 7.513 7.513 7.484 0.029 RESID 144 (S): N 112.778 112.778 112.310 0.468 RESID 144 (S): HA 5.059 5.059 4.679 0.380 RESID 144 (S): C 173.178 173.178 171.968 1.210 RESID 144 (S): CA 56.393 56.393 56.828 -0.435 RESID 144 (S): CB 65.587 65.587 66.020 -0.433 RESID 144 (S): H 7.877 7.877 7.775 0.102 RESID 145 (Y): N 119.351 119.351 118.586 0.765 RESID 145 (Y): HA 4.755 4.755 4.697 0.058 RESID 145 (Y): C 174.580 174.580 174.040 0.540 RESID 145 (Y): CA 56.413 56.413 56.853 -0.440 RESID 145 (Y): CB 40.096 40.096 43.433 -3.337 RESID 145 (Y): H 8.374 8.374 8.319 0.055 RESID 146 (S): N 117.533 117.533 115.822 1.711 RESID 146 (S): HA 4.564 4.564 4.809 -0.245 RESID 146 (S): CA 58.000 58.000 57.251 0.749 RESID 146 (S): CB 63.905 63.905 65.441 -1.536 RESID 146 (S): H 8.502 8.502 8.506 -0.004 N HA C CA CB H RESID 8 (T): 2.141 -0.431 0.293 0.419 -1.339 0.199 RESID 9 (E): 1.384 -0.289 0.268 -0.393 -2.652 -0.012 RESID 10 (H): 3.162 0.790 -0.674 -3.835 0.273 -0.799 RESID 11 (K): 2.860 0.203 -0.835 -2.768 0.465 0.571 RESID 12 (E): 2.828 -0.442 1.482 1.699 -1.281 0.428 RESID 13 (G): -1.312 ----- 0.434 0.123 ----- 0.660 RESID 14 (E): 0.627 -0.348 0.682 1.666 -0.033 0.350 RESID 15 (K): 0.163 0.391 0.395 -0.189 -0.280 0.067 RESID 16 (V): -1.213 0.360 -0.110 -1.062 1.708 0.581 RESID 17 (A): 0.575 0.445 0.149 0.095 0.476 0.598 RESID 18 (M): -3.670 0.268 0.449 -0.947 -1.845 -0.143 RESID 19 (L): -0.271 0.104 -1.120 -0.235 0.877 -0.014 RESID 20 (N): 1.260 0.022 0.584 -0.981 -1.081 1.030 RESID 21 (I): -2.597 -0.068 -0.587 -0.078 -1.368 -0.718 RESID 22 (P): ----- -0.214 ----- 0.602 -0.345 ----- RESID 23 (K): -1.161 -0.192 -0.093 0.366 0.935 0.930 RESID 24 (L): -6.587 -0.145 -0.477 -1.396 0.721 -1.138 RESID 25 (K): -0.446 -0.207 -0.227 -0.479 -0.318 0.485 RESID 26 (K): -3.953 0.124 -0.568 -0.674 1.258 -1.403 RESID 27 (K): 0.305 0.261 0.403 -1.190 -0.237 -0.012 RESID 28 (F): -2.109 0.003 1.284 -0.634 -0.887 0.097 RESID 29 (S): 4.262 0.238 -1.722 2.697 0.830 0.209 RESID 30 (I): -6.966 0.738 0.177 -1.547 0.559 -0.765 RESID 31 (Y): 1.734 0.342 -0.486 -0.179 -0.099 0.715 RESID 32 (W): -2.487 0.113 -0.900 -2.307 -0.827 0.377 RESID 33 (G): 7.699 ----- 0.040 0.209 ----- 0.668 RESID 34 (A): -2.862 -0.116 0.493 -1.729 -1.882 -0.199 RESID 35 (D): -6.299 -0.308 -0.431 -0.462 -0.546 -0.407 RESID 36 (D): -3.558 -0.165 0.127 -0.869 -1.228 -0.330 RESID 37 (A): -1.667 -0.108 1.724 0.384 -0.890 0.259 RESID 38 (T): ----- -0.327 ----- 5.553 3.600 0.120 RESID 42 (G): -2.977 ----- ----- 1.140 ----- ----- RESID 43 (V): 3.559 -0.459 -0.134 1.415 0.864 0.696 RESID 44 (G): 1.833 ----- 0.655 0.035 ----- 0.808 RESID 45 (M): 3.784 -0.486 -0.183 -0.187 -1.814 0.080 RESID 46 (F): 2.185 -0.682 1.133 0.707 0.796 0.726 RESID 47 (V): 3.784 -0.151 0.159 -0.043 -0.862 0.817 RESID 48 (S): -3.538 0.077 -0.361 -0.255 0.592 -0.430 RESID 49 (D): -2.269 -0.137 -2.283 -0.168 -1.226 -0.048 RESID 50 (V): -4.619 0.076 -2.109 -1.845 -0.854 0.371 RESID 51 (T): -4.021 0.896 -0.157 -3.908 1.763 -1.167 RESID 52 (T): -7.880 -0.005 3.841 -0.975 0.759 -0.228 RESID 53 (T): -1.601 -0.420 2.558 2.248 -2.800 0.552 RESID 54 (P): ----- -0.530 ----- 1.877 -0.646 ----- RESID 55 (S): -11.301 0.334 2.342 0.491 -1.236 -1.038 RESID 56 (G): 1.627 ----- 1.520 -0.051 ----- 0.326 RESID 57 (G): -5.680 ----- -0.378 0.947 ----- -1.262 RESID 58 (G): 0.174 ----- 0.176 -0.890 ----- -0.260 RESID 59 (H): 6.099 0.163 0.773 -2.427 -0.359 0.659 RESID 60 (T): 2.620 -0.081 -1.111 -0.079 -0.649 0.455 RESID 61 (V): -0.683 -0.329 -0.750 -0.842 -0.166 -0.212 RESID 62 (L): -2.358 0.509 0.349 -2.121 -1.175 -0.106 RESID 63 (S): -1.137 -0.430 1.258 -1.070 -0.563 0.027 RESID 64 (G): -0.048 ----- 0.953 1.012 ----- 0.603 RESID 74 (G): ----- ----- -2.068 -0.077 ----- ----- RESID 75 (Q): -3.400 0.054 0.016 -1.456 -0.163 -0.585 RESID 76 (L): -3.378 -0.109 0.633 -0.015 1.649 -0.360 RESID 77 (K): 2.500 0.143 -0.405 -2.765 2.260 1.918 RESID 78 (E): -1.948 -0.840 -0.192 -0.066 -1.417 -0.064 RESID 79 (K): 0.026 -0.482 0.165 2.256 -2.603 0.971 RESID 80 (D): -0.762 0.254 0.785 1.062 -0.953 0.413 RESID 81 (T): -1.475 0.283 0.759 0.401 -0.404 -0.129 RESID 82 (L): -5.333 0.091 -0.764 -0.181 1.660 -0.519 RESID 83 (V): -2.986 0.120 -0.340 -0.141 2.022 -0.177 RESID 84 (L): -0.147 0.840 -0.323 -0.862 3.578 0.878 RESID 85 (E): 0.270 -0.124 0.557 -0.679 -0.414 0.301 RESID 86 (Y): -0.919 0.026 -0.483 -0.672 -0.733 -0.302 RESID 87 (D): 3.502 -0.387 -3.836 -0.493 -0.447 0.353 RESID 88 (N): -0.763 -0.135 -0.338 -0.074 -0.572 -0.332 RESID 89 (K): -0.015 -0.054 -0.544 -0.358 0.672 0.153 RESID 90 (T): -2.580 -0.504 -1.003 -0.315 -0.399 -0.065 RESID 91 (Y): 0.221 -0.086 -1.399 -0.231 -0.020 -0.347 RESID 92 (T): -1.213 0.178 -0.730 -0.592 0.441 -0.072 RESID 93 (Y): -3.110 0.101 -0.052 -0.840 0.133 -0.294 RESID 94 (E): -0.111 -0.176 1.539 0.169 -0.523 -0.244 RESID 95 (I): 1.785 -0.433 -0.652 1.654 1.107 0.851 RESID 96 (Q): -1.777 0.480 -1.515 -3.227 1.229 1.395 RESID 97 (K): 2.303 -0.023 -0.918 0.901 1.034 0.320 RESID 98 (I): 2.630 0.330 0.220 0.326 1.576 -0.088 RESID 99 (W): 4.486 -0.288 -2.462 0.262 0.665 1.251 RESID 100 (I): -2.595 -0.178 0.657 -0.924 0.009 -0.545 RESID 101 (T): 0.561 -0.026 -1.067 -1.617 -0.644 -0.345 RESID 102 (H): -0.551 0.883 0.314 -3.776 -0.135 -0.641 RESID 103 (A): -2.786 -0.369 0.327 0.952 -1.066 0.104 RESID 104 (D): -2.031 -0.051 0.384 -0.054 -0.840 0.165 RESID 105 (D): -1.621 -0.585 0.904 1.336 -1.550 -0.452 RESID 106 (R): 0.382 0.179 -0.282 -2.368 -0.684 0.537 RESID 107 (T): -1.482 0.067 -1.976 -2.757 0.386 0.433 RESID 108 (V): 7.871 -0.596 1.205 1.226 -0.612 -0.500 RESID 109 (I): 2.258 -0.873 -2.558 1.048 -4.058 0.181 RESID 110 (I): -0.162 0.050 -0.126 -1.343 3.583 -0.854 RESID 111 (K): 3.191 -0.053 0.770 0.870 -0.908 0.404 RESID 112 (K): -3.363 0.161 -0.186 -1.942 0.925 -0.344 RESID 113 (E): -0.743 0.131 -1.173 -1.626 -1.205 0.085 RESID 114 (E): -0.347 -0.032 -1.696 -0.239 0.558 -0.255 RESID 115 (P): ----- -0.247 ----- -0.685 -0.495 ----- RESID 116 (I): 6.479 -0.196 -1.379 -1.784 -0.468 -0.456 RESID 117 (L): -0.583 0.230 -0.538 -1.126 1.049 -0.216 RESID 118 (T): 1.766 0.482 0.404 -1.467 -1.773 -0.284 RESID 119 (L): -2.475 -0.098 -0.285 -0.717 -0.408 0.336 RESID 120 (T): -3.540 -0.136 -1.133 -2.407 -0.789 -0.710 RESID 121 (T): -4.914 -0.676 0.936 -0.317 0.312 -0.011 RESID 123 (Y): 1.538 ----- ----- ----- ----- -1.016 RESID 125 (F): 2.275 0.157 -0.243 -1.442 0.158 -1.262 RESID 126 (D): -3.269 0.069 -1.367 -0.870 -0.063 0.751 RESID 127 (Y): 1.560 -0.153 -0.676 -0.548 0.701 -0.995 RESID 128 (I): 6.078 0.342 -2.458 -2.109 0.900 -0.306 RESID 129 (G): -2.445 ----- -0.213 -1.562 ----- -0.300 RESID 130 (D): -3.681 0.169 -0.668 0.160 -1.548 0.571 RESID 131 (A): 2.350 -0.454 -0.097 -0.419 -0.526 0.222 RESID 133 (D): 1.045 0.797 1.336 -0.426 2.400 -0.207 RESID 134 (R): -2.648 0.313 -2.595 -0.462 1.463 0.249 RESID 135 (Y): 1.461 -0.312 -0.267 -2.077 0.735 -0.097 RESID 136 (I): 2.164 -0.451 -0.326 0.313 2.759 0.185 RESID 137 (I): -4.973 0.143 -0.804 0.733 2.605 -0.639 RESID 138 (E): -2.464 0.280 0.657 0.162 1.179 1.092 RESID 139 (A): 5.060 -0.207 -1.245 -0.746 0.862 1.577 RESID 140 (K): -2.507 -0.155 0.679 0.271 -2.088 -0.216 RESID 141 (L): -0.294 0.159 0.576 0.676 0.282 -0.738 RESID 142 (T): -1.309 0.048 -0.027 -0.730 -0.829 0.534 RESID 143 (G): 1.137 ----- -1.100 1.540 ----- 0.029 RESID 144 (S): 0.468 0.380 1.210 -0.435 -0.433 0.102 RESID 145 (Y): 0.765 0.058 0.540 -0.440 -3.337 0.055 RESID 146 (S): 1.711 -0.245 ----- 0.749 -1.536 -0.004 DATA CS_STAT_INFO N RMS: 3.197 ppm Count: 120 Average Difference: 0.448 +/- 3.179 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 134 Average Difference: 0.034 +/- 0.394 ppm DATA CS_STAT_INFO C RMS: 1.127 ppm Count: 117 Average Difference: 0.153 +/- 1.121 ppm DATA CS_STAT_INFO CA RMS: 1.415 ppm Count: 124 Average Difference: 0.386 +/- 1.367 ppm DATA CS_STAT_INFO CB RMS: 1.357 ppm Count: 113 Average Difference: 0.077 +/- 1.361 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 120 Average Difference: -0.042 +/- 0.606 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 7 (Q): N 122.485 122.485 120.040 2.445 RESID 7 (Q): CA 55.218 55.218 55.809 -0.591 RESID 7 (Q): CB 28.842 28.842 30.257 -1.415 RESID 7 (Q): H 8.175 8.175 8.182 -0.007 RESID 8 (T): N 115.244 115.244 115.130 0.114 RESID 8 (T): HA 4.189 4.189 4.589 -0.400 RESID 8 (T): C 173.961 173.961 174.652 -0.691 RESID 8 (T): CA 61.486 61.486 61.671 -0.185 RESID 8 (T): CB 69.316 69.316 69.570 -0.254 RESID 8 (T): H 8.027 8.027 8.464 -0.437 RESID 9 (E): N 123.496 123.496 121.157 2.339 RESID 9 (E): HA 4.060 4.060 4.364 -0.304 RESID 9 (E): C 175.555 175.555 176.056 -0.501 RESID 9 (E): CA 55.868 55.868 56.519 -0.651 RESID 9 (E): CB 29.611 29.611 30.598 -0.987 RESID 9 (E): H 8.225 8.225 8.355 -0.130 RESID 10 (H): N 119.084 119.084 118.635 0.449 RESID 10 (H): HA 4.384 4.384 4.455 -0.071 RESID 10 (H): C 173.742 173.742 174.256 -0.514 RESID 10 (H): CA 53.932 53.932 55.176 -1.244 RESID 10 (H): CB 28.922 28.922 28.951 -0.028 RESID 10 (H): H 7.357 7.357 8.615 -1.258 RESID 11 (K): N 121.509 121.509 120.823 0.686 RESID 11 (K): HA 4.469 4.469 4.239 0.230 RESID 11 (K): C 176.210 176.210 177.102 -0.892 RESID 11 (K): CA 54.245 54.245 56.001 -1.756 RESID 11 (K): CB 33.548 33.548 33.092 0.457 RESID 11 (K): H 8.409 8.409 7.944 0.465 RESID 12 (E): N 123.025 123.025 119.644 3.381 RESID 12 (E): HA 4.240 4.240 4.695 -0.455 RESID 12 (E): C 178.023 178.023 177.814 0.209 RESID 12 (E): CA 58.350 58.350 56.887 1.463 RESID 12 (E): CB 29.254 29.254 30.272 -1.018 RESID 12 (E): H 8.929 8.929 8.361 0.568 RESID 13 (G): N 113.216 113.216 112.165 1.051 RESID 13 (G): C 174.141 174.141 173.685 0.456 RESID 13 (G): CA 45.243 45.243 45.389 -0.146 RESID 13 (G): H 9.714 9.714 9.311 0.403 RESID 14 (E): N 120.782 120.782 118.823 1.959 RESID 14 (E): HA 4.472 4.472 4.798 -0.326 RESID 14 (E): C 176.436 176.436 175.535 0.901 RESID 14 (E): CA 55.641 55.641 53.889 1.752 RESID 14 (E): CB 30.989 30.989 31.872 -0.883 RESID 14 (E): H 8.289 8.289 7.750 0.539 RESID 15 (K): N 125.126 125.126 127.216 -2.090 RESID 15 (K): HA 4.100 4.100 3.580 0.520 RESID 15 (K): C 176.970 176.970 176.399 0.571 RESID 15 (K): CA 57.098 57.098 57.327 -0.229 RESID 15 (K): CB 31.680 31.680 31.712 -0.032 RESID 15 (K): H 8.978 8.978 8.954 0.024 RESID 16 (V): N 119.214 119.214 121.952 -2.738 RESID 16 (V): HA 4.572 4.572 4.162 0.410 RESID 16 (V): C 174.148 174.148 174.109 0.039 RESID 16 (V): CA 60.141 60.141 61.283 -1.142 RESID 16 (V): CB 34.881 34.881 33.221 1.661 RESID 16 (V): H 8.976 8.976 8.202 0.774 RESID 17 (A): N 121.368 121.368 120.087 1.281 RESID 17 (A): HA 5.186 5.186 4.983 0.203 RESID 17 (A): C 174.664 174.664 174.731 -0.067 RESID 17 (A): CA 51.098 51.098 50.281 0.817 RESID 17 (A): CB 22.853 22.853 22.387 0.466 RESID 17 (A): H 8.069 8.069 7.524 0.545 RESID 18 (M): N 116.475 116.475 119.841 -3.366 RESID 18 (M): HA 5.303 5.303 5.043 0.260 RESID 18 (M): C 174.413 174.413 173.917 0.496 RESID 18 (M): CA 53.607 53.607 54.527 -0.920 RESID 18 (M): CB 35.038 35.038 37.217 -2.179 RESID 18 (M): H 8.142 8.142 8.373 -0.231 RESID 19 (L): N 126.244 126.244 126.164 0.080 RESID 19 (L): HA 5.268 5.268 5.331 -0.063 RESID 19 (L): C 173.617 173.617 174.268 -0.651 RESID 19 (L): CA 52.851 52.851 53.412 -0.561 RESID 19 (L): CB 44.705 44.705 45.133 -0.428 RESID 19 (L): H 9.369 9.369 9.436 -0.067 RESID 20 (N): N 126.596 126.596 125.545 1.051 RESID 20 (N): HA 5.340 5.340 5.340 -0.000 RESID 20 (N): C 174.316 174.316 173.611 0.705 RESID 20 (N): CA 51.344 51.344 52.094 -0.750 RESID 20 (N): CB 40.972 40.972 42.261 -1.289 RESID 20 (N): H 10.032 10.032 9.210 0.822 RESID 21 (I): N 123.799 123.799 125.057 -1.258 RESID 21 (I): HA 4.829 4.829 4.943 -0.114 RESID 21 (I): C 174.409 174.409 174.593 -0.184 RESID 21 (I): CA 58.243 58.243 57.912 0.331 RESID 21 (I): CB 37.477 37.477 39.972 -2.495 RESID 21 (I): H 8.614 8.614 9.185 -0.571 RESID 22 (P): HA 4.178 4.178 4.419 -0.241 RESID 22 (P): CA 65.629 65.629 65.260 0.369 RESID 22 (P): CB 31.806 31.806 32.123 -0.317 RESID 23 (K): N 118.170 118.170 118.566 -0.396 RESID 23 (K): HA 3.943 3.943 4.115 -0.172 RESID 23 (K): C 177.231 177.231 177.369 -0.138 RESID 23 (K): CA 58.643 58.643 58.890 -0.247 RESID 23 (K): CB 33.171 33.171 32.458 0.713 RESID 23 (K): H 9.365 9.365 8.426 0.939 RESID 24 (L): N 111.984 111.984 117.204 -5.220 RESID 24 (L): HA 4.319 4.319 4.444 -0.125 RESID 24 (L): C 175.562 175.562 176.374 -0.812 RESID 24 (L): CA 52.965 52.965 54.295 -1.330 RESID 24 (L): CB 42.473 42.473 42.089 0.384 RESID 24 (L): H 6.919 6.919 7.895 -0.976 RESID 25 (K): N 115.814 115.814 116.575 -0.761 RESID 25 (K): HA 3.849 3.849 4.043 -0.194 RESID 25 (K): C 175.297 175.297 175.409 -0.112 RESID 25 (K): CA 56.598 56.598 57.370 -0.772 RESID 25 (K): CB 28.918 28.918 29.557 -0.639 RESID 25 (K): H 7.912 7.912 7.781 0.131 RESID 26 (K): N 115.145 115.145 117.303 -2.158 RESID 26 (K): HA 4.559 4.559 4.497 0.062 RESID 26 (K): C 173.961 173.961 173.939 0.022 RESID 26 (K): CA 53.788 53.788 54.133 -0.345 RESID 26 (K): CB 37.483 37.483 36.354 1.129 RESID 26 (K): H 6.765 6.765 8.488 -1.723 RESID 27 (K): N 119.758 119.758 118.083 1.675 RESID 27 (K): HA 5.452 5.452 5.014 0.438 RESID 27 (K): C 175.482 175.482 174.399 1.083 RESID 27 (K): CA 53.883 53.883 55.166 -1.283 RESID 27 (K): CB 35.855 35.855 35.995 -0.140 RESID 27 (K): H 7.885 7.885 7.571 0.314 RESID 28 (F): N 119.077 119.077 118.781 0.296 RESID 28 (F): HA 4.871 4.871 4.889 -0.018 RESID 28 (F): C 175.477 175.477 174.022 1.455 RESID 28 (F): CA 56.100 56.100 56.704 -0.604 RESID 28 (F): CB 42.734 42.734 43.219 -0.485 RESID 28 (F): H 9.397 9.397 9.269 0.128 RESID 29 (S): N 121.189 121.189 117.574 3.615 RESID 29 (S): HA 4.848 4.848 4.651 0.197 RESID 29 (S): C 172.010 172.010 173.290 -1.280 RESID 29 (S): CA 59.961 59.961 57.920 2.041 RESID 29 (S): CB 64.433 64.433 63.893 0.540 RESID 29 (S): H 9.010 9.010 8.775 0.235 RESID 30 (I): N 120.881 120.881 125.848 -4.967 RESID 30 (I): HA 4.942 4.942 4.259 0.683 RESID 30 (I): C 174.874 174.874 175.286 -0.412 RESID 30 (I): CA 57.775 57.775 59.532 -1.756 RESID 30 (I): CB 38.001 38.001 37.514 0.487 RESID 30 (I): H 8.084 8.084 8.800 -0.716 RESID 31 (Y): N 127.573 127.573 126.471 1.102 RESID 31 (Y): HA 5.299 5.299 4.920 0.379 RESID 31 (Y): C 174.806 174.806 175.293 -0.487 RESID 31 (Y): CA 56.120 56.120 56.404 -0.284 RESID 31 (Y): CB 41.139 41.139 41.067 0.072 RESID 31 (Y): H 9.174 9.174 8.324 0.850 RESID 32 (W): N 121.993 121.993 124.816 -2.823 RESID 32 (W): HA 4.583 4.583 4.533 0.050 RESID 32 (W): C 175.194 175.194 175.874 -0.680 RESID 32 (W): CA 57.396 57.396 59.504 -2.108 RESID 32 (W): CB 29.670 29.670 30.373 -0.704 RESID 32 (W): H 9.007 9.007 8.988 0.019 RESID 33 (G): N 120.470 120.470 112.637 7.833 RESID 33 (G): C 171.936 171.936 171.784 0.152 RESID 33 (G): CA 44.532 44.532 44.208 0.324 RESID 33 (G): H 7.758 7.758 7.406 0.352 RESID 34 (A): N 120.239 120.239 123.291 -3.052 RESID 34 (A): HA 4.447 4.447 4.367 0.080 RESID 34 (A): C 176.174 176.174 175.506 0.668 RESID 34 (A): CA 49.913 49.913 51.794 -1.881 RESID 34 (A): CB 18.955 18.955 20.848 -1.893 RESID 34 (A): H 7.883 7.883 7.886 -0.003 RESID 35 (D): N 118.828 118.828 126.064 -7.236 RESID 35 (D): HA 4.450 4.450 4.560 -0.110 RESID 35 (D): C 175.990 175.990 176.117 -0.127 RESID 35 (D): CA 53.030 53.030 53.812 -0.782 RESID 35 (D): CB 41.508 41.508 41.875 -0.367 RESID 35 (D): H 7.944 7.944 8.419 -0.475 RESID 36 (D): N 121.051 121.051 123.928 -2.877 RESID 36 (D): HA 4.335 4.335 4.321 0.014 RESID 36 (D): C 177.296 177.296 177.362 -0.066 RESID 36 (D): CA 55.183 55.183 56.789 -1.606 RESID 36 (D): CB 39.837 39.837 41.006 -1.169 RESID 36 (D): H 8.509 8.509 8.517 -0.008 RESID 37 (A): N 119.568 119.568 119.894 -0.326 RESID 37 (A): HA 4.060 4.060 4.170 -0.110 RESID 37 (A): C 179.598 179.598 177.403 2.195 RESID 37 (A): CA 53.967 53.967 53.882 0.085 RESID 37 (A): CB 18.009 18.009 18.502 -0.493 RESID 37 (A): H 8.169 8.169 8.160 0.009 RESID 38 (T): HA 3.850 3.850 4.292 -0.442 RESID 38 (T): CA 68.437 68.437 61.092 7.346 RESID 38 (T): CB 72.916 72.916 67.781 5.136 RESID 38 (T): H 7.621 7.621 7.714 -0.093 RESID 42 (G): N 106.310 106.310 108.291 -1.981 RESID 42 (G): CA 46.480 46.480 46.180 0.300 RESID 43 (V): N 121.961 121.961 115.374 6.587 RESID 43 (V): HA 4.481 4.481 4.912 -0.431 RESID 43 (V): C 174.308 174.308 174.647 -0.339 RESID 43 (V): CA 61.079 61.079 59.347 1.732 RESID 43 (V): CB 32.911 32.911 31.828 1.083 RESID 43 (V): H 8.247 8.247 7.326 0.921 RESID 44 (G): N 114.325 114.325 113.436 0.889 RESID 44 (G): C 172.465 172.465 172.098 0.367 RESID 44 (G): CA 43.458 43.458 43.117 0.341 RESID 44 (G): H 9.063 9.063 8.695 0.368 RESID 45 (M): N 125.031 125.031 123.783 1.248 RESID 45 (M): HA 4.742 4.742 5.044 -0.302 RESID 45 (M): C 173.873 173.873 174.106 -0.233 RESID 45 (M): CA 54.084 54.084 52.630 1.454 RESID 45 (M): CB 34.548 34.548 34.978 -0.430 RESID 45 (M): H 8.966 8.966 8.636 0.330 RESID 46 (F): N 127.637 127.637 126.626 1.011 RESID 46 (F): HA 3.611 3.611 4.342 -0.731 RESID 46 (F): C 175.023 175.023 174.178 0.845 RESID 46 (F): CA 59.286 59.286 58.566 0.721 RESID 46 (F): CB 40.644 40.644 40.251 0.394 RESID 46 (F): H 8.790 8.790 8.074 0.716 RESID 47 (V): N 130.695 130.695 128.128 2.567 RESID 47 (V): HA 3.663 3.663 4.026 -0.363 RESID 47 (V): C 174.235 174.235 174.941 -0.706 RESID 47 (V): CA 61.455 61.455 62.192 -0.737 RESID 47 (V): CB 32.002 32.002 32.968 -0.966 RESID 47 (V): H 7.942 7.942 7.960 -0.018 RESID 48 (S): N 120.391 120.391 121.545 -1.154 RESID 48 (S): HA 4.626 4.626 4.756 -0.130 RESID 48 (S): C 173.167 173.167 172.970 0.197 RESID 48 (S): CA 57.384 57.384 57.369 0.015 RESID 48 (S): CB 65.720 65.720 66.241 -0.521 RESID 48 (S): H 7.971 7.971 8.819 -0.849 RESID 49 (D): N 117.498 117.498 120.727 -3.229 RESID 49 (D): HA 4.603 4.603 4.606 -0.003 RESID 49 (D): C 174.539 174.539 176.769 -2.230 RESID 49 (D): CA 55.222 55.222 55.589 -0.367 RESID 49 (D): CB 40.206 40.206 41.264 -1.058 RESID 49 (D): H 8.701 8.701 8.774 -0.073 RESID 50 (V): N 109.465 109.465 110.844 -1.379 RESID 50 (V): HA 4.455 4.455 4.305 0.150 RESID 50 (V): C 174.487 174.487 175.277 -0.790 RESID 50 (V): CA 60.840 60.840 62.423 -1.583 RESID 50 (V): CB 32.067 32.067 32.483 -0.416 RESID 50 (V): H 7.770 7.770 7.690 0.080 RESID 51 (T): N 110.572 110.572 113.360 -2.788 RESID 51 (T): HA 5.293 5.293 4.442 0.851 RESID 51 (T): C 174.591 174.591 175.094 -0.503 RESID 51 (T): CA 58.487 58.487 60.724 -2.237 RESID 51 (T): CB 71.674 71.674 69.711 1.963 RESID 51 (T): H 7.095 7.095 7.313 -0.218 RESID 52 (T): N 109.706 109.706 116.780 -7.074 RESID 52 (T): HA 4.988 4.988 4.907 0.081 RESID 52 (T): C 177.060 177.060 174.070 2.990 RESID 52 (T): CA 59.777 59.777 60.048 -0.271 RESID 52 (T): CB 72.911 72.911 72.300 0.611 RESID 52 (T): H 8.836 8.836 9.106 -0.270 RESID 53 (T): N 113.970 113.970 112.571 1.399 RESID 53 (T): HA 4.601 4.601 4.772 -0.171 RESID 53 (T): C 176.085 176.085 173.586 2.499 RESID 53 (T): CA 60.920 60.920 58.647 2.273 RESID 53 (T): CB 67.192 67.192 69.871 -2.679 RESID 53 (T): H 8.857 8.857 8.405 0.452 RESID 54 (P): HA 4.023 4.023 4.549 -0.526 RESID 54 (P): CA 64.658 64.658 62.739 1.919 RESID 54 (P): CB 29.665 29.665 30.134 -0.469 RESID 55 (S): N 105.932 105.932 115.351 -9.419 RESID 55 (S): HA 4.448 4.448 4.283 0.165 RESID 55 (S): C 176.253 176.253 173.955 2.298 RESID 55 (S): CA 58.086 58.086 57.660 0.426 RESID 55 (S): CB 62.950 62.950 64.711 -1.761 RESID 55 (S): H 6.879 6.879 7.899 -1.020 RESID 56 (G): N 109.826 109.826 109.645 0.181 RESID 56 (G): C 175.832 175.832 174.125 1.707 RESID 56 (G): CA 45.213 45.213 45.533 -0.320 RESID 56 (G): H 7.733 7.733 7.379 0.354 RESID 57 (G): N 105.805 105.805 110.840 -5.035 RESID 57 (G): C 172.905 172.905 173.525 -0.620 RESID 57 (G): CA 46.480 46.480 45.587 0.893 RESID 57 (G): H 7.481 7.481 8.672 -1.191 RESID 58 (G): N 109.086 109.086 108.251 0.835 RESID 58 (G): C 172.807 172.807 172.705 0.102 RESID 58 (G): CA 43.642 43.642 44.507 -0.865 RESID 58 (G): H 7.549 7.549 7.844 -0.295 RESID 59 (H): N 127.776 127.776 122.953 4.823 RESID 59 (H): HA 5.162 5.162 4.677 0.485 RESID 59 (H): C 174.930 174.930 174.388 0.542 RESID 59 (H): CA 52.820 52.820 55.181 -2.361 RESID 59 (H): CB 30.250 30.250 30.202 0.048 RESID 59 (H): H 9.517 9.517 9.093 0.424 RESID 60 (T): N 127.768 127.768 125.758 2.010 RESID 60 (T): HA 4.870 4.870 5.045 -0.175 RESID 60 (T): C 171.847 171.847 172.997 -1.150 RESID 60 (T): CA 61.358 61.358 62.598 -1.240 RESID 60 (T): CB 69.821 69.821 69.590 0.231 RESID 60 (T): H 9.769 9.769 9.245 0.524 RESID 61 (V): N 126.493 126.493 127.859 -1.366 RESID 61 (V): HA 4.641 4.641 4.996 -0.355 RESID 61 (V): C 173.794 173.794 174.174 -0.380 RESID 61 (V): CA 59.808 59.808 60.835 -1.027 RESID 61 (V): CB 33.334 33.334 33.272 0.062 RESID 61 (V): H 8.534 8.534 8.574 -0.040 RESID 62 (L): N 126.342 126.342 128.149 -1.807 RESID 62 (L): HA 5.345 5.345 5.248 0.097 RESID 62 (L): C 175.554 175.554 175.516 0.038 RESID 62 (L): CA 51.143 51.143 52.973 -1.830 RESID 62 (L): CB 43.344 43.344 45.360 -2.016 RESID 62 (L): H 9.284 9.284 9.366 -0.082 RESID 63 (S): N 116.370 116.370 116.002 0.368 RESID 63 (S): HA 5.328 5.328 5.856 -0.528 RESID 63 (S): C 174.576 174.576 173.468 1.108 RESID 63 (S): CA 54.893 54.893 55.968 -1.075 RESID 63 (S): CB 64.901 64.901 65.128 -0.227 RESID 63 (S): H 9.117 9.117 8.728 0.389 RESID 64 (G): N 111.783 111.783 111.965 -0.182 RESID 64 (G): C 173.058 173.058 171.293 1.765 RESID 64 (G): CA 45.547 45.547 44.993 0.554 RESID 64 (G): H 8.723 8.723 8.226 0.497 RESID 74 (G): C 173.703 173.703 175.892 -2.189 RESID 74 (G): CA 45.507 45.507 46.095 -0.588 RESID 75 (Q): N 116.093 116.093 119.529 -3.436 RESID 75 (Q): HA 4.229 4.229 4.181 0.048 RESID 75 (Q): C 177.319 177.319 176.344 0.975 RESID 75 (Q): CA 56.016 56.016 58.044 -2.028 RESID 75 (Q): CB 29.310 29.310 29.413 -0.103 RESID 75 (Q): H 7.598 7.598 7.736 -0.138 RESID 76 (L): N 117.894 117.894 114.930 2.964 RESID 76 (L): HA 4.373 4.373 4.850 -0.477 RESID 76 (L): C 175.639 175.639 174.377 1.262 RESID 76 (L): CA 54.578 54.578 54.510 0.068 RESID 76 (L): CB 41.720 41.720 43.058 -1.338 RESID 76 (L): H 7.285 7.285 7.711 -0.426 RESID 77 (K): N 122.287 122.287 119.549 2.738 RESID 77 (K): HA 4.545 4.545 4.379 0.166 RESID 77 (K): C 175.553 175.553 175.990 -0.437 RESID 77 (K): CA 53.336 53.336 56.509 -3.173 RESID 77 (K): CB 36.380 36.380 34.662 1.718 RESID 77 (K): H 9.513 9.513 7.917 1.596 RESID 78 (E): N 118.949 118.949 120.570 -1.621 RESID 78 (E): HA 3.523 3.523 4.459 -0.936 RESID 78 (E): C 177.053 177.053 177.038 0.015 RESID 78 (E): CA 59.205 59.205 58.397 0.809 RESID 78 (E): CB 28.284 28.284 29.747 -1.463 RESID 78 (E): H 8.900 8.900 9.024 -0.124 RESID 79 (K): N 114.843 114.843 115.653 -0.810 RESID 79 (K): HA 3.751 3.751 4.398 -0.647 RESID 79 (K): C 176.434 176.434 176.418 0.016 RESID 79 (K): CA 59.231 59.231 56.106 3.125 RESID 79 (K): CB 29.657 29.657 32.194 -2.537 RESID 79 (K): H 8.909 8.909 7.991 0.918 RESID 80 (D): N 119.664 119.664 121.144 -1.480 RESID 80 (D): HA 4.946 4.946 4.662 0.284 RESID 80 (D): C 175.886 175.886 174.987 0.899 RESID 80 (D): CA 55.661 55.661 54.545 1.116 RESID 80 (D): CB 41.782 41.782 42.422 -0.640 RESID 80 (D): H 8.052 8.052 7.585 0.467 RESID 81 (T): N 111.597 111.597 112.517 -0.920 RESID 81 (T): HA 5.321 5.321 4.953 0.368 RESID 81 (T): C 174.221 174.221 173.243 0.978 RESID 81 (T): CA 61.103 61.103 60.895 0.208 RESID 81 (T): CB 71.264 71.264 71.692 -0.427 RESID 81 (T): H 8.083 8.083 8.096 -0.013 RESID 82 (L): N 120.358 120.358 125.626 -5.268 RESID 82 (L): HA 4.836 4.836 4.855 -0.019 RESID 82 (L): C 174.850 174.850 175.883 -1.033 RESID 82 (L): CA 53.721 53.721 53.879 -0.158 RESID 82 (L): CB 45.655 45.655 43.531 2.124 RESID 82 (L): H 8.684 8.684 9.329 -0.645 RESID 83 (V): N 121.834 121.834 124.609 -2.775 RESID 83 (V): HA 5.269 5.269 5.271 -0.002 RESID 83 (V): C 174.766 174.766 175.232 -0.466 RESID 83 (V): CA 61.157 61.157 61.243 -0.086 RESID 83 (V): CB 34.923 34.923 33.258 1.665 RESID 83 (V): H 8.670 8.670 9.084 -0.414 RESID 84 (L): N 129.811 129.811 129.910 -0.099 RESID 84 (L): HA 5.647 5.647 5.141 0.506 RESID 84 (L): C 175.644 175.644 175.979 -0.335 RESID 84 (L): CA 53.160 53.160 53.761 -0.601 RESID 84 (L): CB 46.815 46.815 43.805 3.010 RESID 84 (L): H 10.025 10.025 9.568 0.457 RESID 85 (E): N 125.273 125.273 124.326 0.947 RESID 85 (E): HA 5.293 5.293 5.361 -0.068 RESID 85 (E): C 175.910 175.910 175.497 0.413 RESID 85 (E): CA 54.716 54.716 55.324 -0.608 RESID 85 (E): CB 30.904 30.904 31.328 -0.424 RESID 85 (E): H 9.117 9.117 9.179 -0.062 RESID 86 (Y): N 125.299 125.299 126.649 -1.350 RESID 86 (Y): HA 4.825 4.825 4.771 0.054 RESID 86 (Y): C 174.077 174.077 174.594 -0.517 RESID 86 (Y): CA 57.516 57.516 57.808 -0.292 RESID 86 (Y): CB 41.720 41.720 42.588 -0.868 RESID 86 (Y): H 9.056 9.056 9.396 -0.340 RESID 87 (D): N 131.006 131.006 128.903 2.103 RESID 87 (D): HA 3.921 3.921 4.251 -0.330 RESID 87 (D): C 171.773 171.773 175.318 -3.545 RESID 87 (D): CA 54.613 54.613 54.978 -0.365 RESID 87 (D): CB 39.659 39.659 40.127 -0.467 RESID 87 (D): H 9.071 9.071 9.257 -0.186 RESID 88 (N): N 109.843 109.843 111.260 -1.417 RESID 88 (N): HA 4.159 4.159 4.349 -0.190 RESID 88 (N): C 173.995 173.995 174.338 -0.343 RESID 88 (N): CA 54.528 54.528 54.905 -0.377 RESID 88 (N): CB 37.383 37.383 38.218 -0.835 RESID 88 (N): H 8.613 8.613 8.781 -0.168 RESID 89 (K): N 119.021 119.021 118.856 0.165 RESID 89 (K): HA 4.714 4.714 5.026 -0.312 RESID 89 (K): C 174.644 174.644 175.623 -0.979 RESID 89 (K): CA 55.133 55.133 55.576 -0.443 RESID 89 (K): CB 36.460 36.460 35.847 0.613 RESID 89 (K): H 7.903 7.903 7.857 0.046 RESID 90 (T): N 117.141 117.141 118.348 -1.207 RESID 90 (T): HA 4.819 4.819 5.537 -0.718 RESID 90 (T): C 172.823 172.823 174.084 -1.261 RESID 90 (T): CA 61.745 61.745 60.994 0.751 RESID 90 (T): CB 69.709 69.709 70.048 -0.339 RESID 90 (T): H 8.451 8.451 9.333 -0.882 RESID 91 (Y): N 127.333 127.333 126.626 0.707 RESID 91 (Y): HA 4.620 4.620 4.885 -0.265 RESID 91 (Y): C 174.313 174.313 175.773 -1.460 RESID 91 (Y): CA 56.764 56.764 56.662 0.102 RESID 91 (Y): CB 41.054 41.054 41.123 -0.069 RESID 91 (Y): H 9.552 9.552 9.879 -0.327 RESID 92 (T): N 117.709 117.709 119.801 -2.092 RESID 92 (T): HA 4.941 4.941 4.729 0.212 RESID 92 (T): C 172.464 172.464 173.434 -0.970 RESID 92 (T): CA 61.320 61.320 62.050 -0.730 RESID 92 (T): CB 69.546 69.546 68.883 0.663 RESID 92 (T): H 8.705 8.705 9.285 -0.580 RESID 93 (Y): N 122.946 122.946 126.794 -3.848 RESID 93 (Y): HA 5.431 5.431 5.402 0.029 RESID 93 (Y): C 174.846 174.846 174.890 -0.044 RESID 93 (Y): CA 55.804 55.804 56.853 -1.049 RESID 93 (Y): CB 42.627 42.627 42.370 0.257 RESID 93 (Y): H 9.381 9.381 9.615 -0.234 RESID 94 (E): N 121.240 121.240 122.254 -1.014 RESID 94 (E): HA 4.901 4.901 4.962 -0.061 RESID 94 (E): C 177.060 177.060 175.603 1.457 RESID 94 (E): CA 54.073 54.073 53.832 0.241 RESID 94 (E): CB 33.787 33.787 33.969 -0.182 RESID 94 (E): H 9.100 9.100 9.420 -0.320 RESID 95 (I): N 128.525 128.525 127.419 1.106 RESID 95 (I): HA 3.737 3.737 4.189 -0.452 RESID 95 (I): C 176.261 176.261 176.761 -0.500 RESID 95 (I): CA 64.664 64.664 62.707 1.957 RESID 95 (I): CB 37.472 37.472 36.172 1.300 RESID 95 (I): H 9.293 9.293 8.413 0.880 RESID 96 (Q): N 127.221 127.221 128.832 -1.611 RESID 96 (Q): HA 4.831 4.831 4.412 0.419 RESID 96 (Q): C 174.674 174.674 176.286 -1.612 RESID 96 (Q): CA 54.632 54.632 57.017 -2.385 RESID 96 (Q): CB 31.165 31.165 29.906 1.259 RESID 96 (Q): H 10.106 10.106 8.417 1.689 RESID 97 (K): N 120.717 120.717 118.140 2.577 RESID 97 (K): HA 4.658 4.658 4.662 -0.004 RESID 97 (K): C 173.200 173.200 174.021 -0.821 RESID 97 (K): CA 56.528 56.528 56.139 0.389 RESID 97 (K): CB 36.462 36.462 35.360 1.102 RESID 97 (K): H 7.958 7.958 7.616 0.342 RESID 98 (I): N 125.089 125.089 122.881 2.208 RESID 98 (I): HA 5.221 5.221 4.489 0.732 RESID 98 (I): C 175.821 175.821 175.641 0.180 RESID 98 (I): CA 60.078 60.078 60.245 -0.167 RESID 98 (I): CB 42.082 42.082 39.804 2.278 RESID 98 (I): H 8.458 8.458 8.521 -0.063 RESID 99 (W): N 129.003 129.003 126.783 2.220 RESID 99 (W): HA 4.661 4.661 5.015 -0.354 RESID 99 (W): C 170.353 170.353 172.997 -2.644 RESID 99 (W): CA 56.388 56.388 55.902 0.486 RESID 99 (W): CB 31.158 31.158 30.500 0.658 RESID 99 (W): H 9.291 9.291 7.987 1.304 RESID 100 (I): N 117.739 117.739 119.708 -1.969 RESID 100 (I): HA 4.616 4.616 4.922 -0.306 RESID 100 (I): C 176.258 176.258 175.447 0.811 RESID 100 (I): CA 58.973 58.973 60.306 -1.333 RESID 100 (I): CB 40.734 40.734 40.862 -0.128 RESID 100 (I): H 7.778 7.778 8.402 -0.624 RESID 101 (T): N 120.676 120.676 120.104 0.572 RESID 101 (T): HA 4.755 4.755 4.807 -0.052 RESID 101 (T): C 172.069 172.069 173.207 -1.138 RESID 101 (T): CA 57.557 57.557 59.322 -1.765 RESID 101 (T): CB 70.656 70.656 70.584 0.072 RESID 101 (T): H 8.587 8.587 8.469 0.118 RESID 102 (H): N 119.885 119.885 120.528 -0.643 RESID 102 (H): HA 5.401 5.401 4.915 0.486 RESID 102 (H): C 176.781 176.781 176.980 -0.199 RESID 102 (H): CA 54.482 54.482 57.839 -3.357 RESID 102 (H): CB 31.240 31.240 30.517 0.723 RESID 102 (H): H 8.194 8.194 8.801 -0.607 RESID 103 (A): N 121.632 121.632 126.906 -5.274 RESID 103 (A): HA 3.710 3.710 4.116 -0.406 RESID 103 (A): C 177.587 177.587 178.042 -0.455 RESID 103 (A): CA 54.899 54.899 54.861 0.038 RESID 103 (A): CB 17.981 17.981 19.075 -1.094 RESID 103 (A): H 8.405 8.405 8.504 -0.099 RESID 104 (D): N 114.513 114.513 116.254 -1.741 RESID 104 (D): HA 4.603 4.603 4.617 -0.014 RESID 104 (D): C 175.283 175.283 175.428 -0.145 RESID 104 (D): CA 53.070 53.070 54.187 -1.117 RESID 104 (D): CB 40.034 40.034 40.374 -0.340 RESID 104 (D): H 8.314 8.314 8.318 -0.004 RESID 105 (D): N 119.184 119.184 120.850 -1.666 RESID 105 (D): HA 4.170 4.170 4.716 -0.546 RESID 105 (D): C 177.674 177.674 177.003 0.671 RESID 105 (D): CA 54.268 54.268 53.720 0.548 RESID 105 (D): CB 39.846 39.846 41.052 -1.206 RESID 105 (D): H 7.043 7.043 7.671 -0.628 RESID 106 (R): N 127.998 127.998 127.368 0.630 RESID 106 (R): HA 4.368 4.368 4.032 0.336 RESID 106 (R): C 177.709 177.709 177.690 0.019 RESID 106 (R): CA 55.888 55.888 59.281 -3.393 RESID 106 (R): CB 29.264 29.264 29.667 -0.403 RESID 106 (R): H 8.921 8.921 7.957 0.964 RESID 107 (T): N 111.880 111.880 112.193 -0.313 RESID 107 (T): HA 4.139 4.139 4.007 0.132 RESID 107 (T): C 173.548 173.548 175.424 -1.876 RESID 107 (T): CA 62.350 62.350 64.873 -2.523 RESID 107 (T): CB 68.935 68.935 68.213 0.722 RESID 107 (T): H 8.857 8.857 8.426 0.431 RESID 108 (V): N 118.971 118.971 115.738 3.233 RESID 108 (V): HA 3.942 3.942 4.279 -0.337 RESID 108 (V): C 176.853 176.853 175.361 1.492 RESID 108 (V): CA 63.878 63.878 63.496 0.382 RESID 108 (V): CB 32.470 32.470 33.382 -0.912 RESID 108 (V): H 6.811 6.811 7.333 -0.522 RESID 109 (I): N 120.334 120.334 119.446 0.888 RESID 109 (I): HA 3.438 3.438 4.158 -0.720 RESID 109 (I): C 173.191 173.191 175.857 -2.666 RESID 109 (I): CA 60.963 60.963 60.073 0.890 RESID 109 (I): CB 33.933 33.933 36.750 -2.817 RESID 109 (I): H 8.053 8.053 8.095 -0.042 RESID 110 (I): N 118.981 118.981 118.623 0.358 RESID 110 (I): HA 4.542 4.542 4.518 0.024 RESID 110 (I): C 174.405 174.405 174.530 -0.125 RESID 110 (I): CA 57.932 57.932 58.940 -1.008 RESID 110 (I): CB 42.146 42.146 38.708 3.438 RESID 110 (I): H 6.877 6.877 7.710 -0.833 RESID 111 (K): N 123.307 123.307 119.659 3.648 RESID 111 (K): HA 4.609 4.609 4.921 -0.312 RESID 111 (K): C 176.528 176.528 176.085 0.443 RESID 111 (K): CA 56.695 56.695 55.176 1.519 RESID 111 (K): CB 33.092 33.092 34.109 -1.017 RESID 111 (K): H 8.492 8.492 8.080 0.412 RESID 112 (K): N 121.425 121.425 123.067 -1.642 RESID 112 (K): HA 4.706 4.706 4.513 0.193 RESID 112 (K): C 175.996 175.996 175.762 0.234 RESID 112 (K): CA 53.271 53.271 55.354 -2.083 RESID 112 (K): CB 36.089 36.089 35.407 0.682 RESID 112 (K): H 8.351 8.351 8.624 -0.273 RESID 113 (E): N 119.533 119.533 120.046 -0.513 RESID 113 (E): HA 4.372 4.372 4.262 0.110 RESID 113 (E): C 174.477 174.477 175.809 -1.332 RESID 113 (E): CA 55.175 55.175 56.644 -1.469 RESID 113 (E): CB 29.097 29.097 30.050 -0.953 RESID 113 (E): H 8.815 8.815 8.623 0.192 RESID 114 (E): N 117.843 117.843 118.306 -0.463 RESID 114 (E): HA 4.701 4.701 4.723 -0.022 RESID 114 (E): C 172.378 172.378 174.216 -1.838 RESID 114 (E): CA 52.633 52.633 53.023 -0.390 RESID 114 (E): CB 30.487 30.487 29.827 0.660 RESID 114 (E): H 7.426 7.426 7.723 -0.297 RESID 115 (P): HA 4.725 4.725 4.968 -0.243 RESID 115 (P): CA 62.352 62.352 62.970 -0.618 RESID 115 (P): CB 30.706 30.706 31.344 -0.638 RESID 116 (I): N 130.464 130.464 124.132 6.332 RESID 116 (I): HA 4.785 4.785 4.920 -0.135 RESID 116 (I): C 172.992 172.992 174.211 -1.219 RESID 116 (I): CA 56.976 56.976 58.849 -1.873 RESID 116 (I): CB 41.420 41.420 42.266 -0.846 RESID 116 (I): H 7.830 7.830 8.345 -0.515 RESID 117 (L): N 128.504 128.504 128.581 -0.077 RESID 117 (L): HA 5.307 5.307 5.094 0.213 RESID 117 (L): C 174.488 174.488 175.205 -0.717 RESID 117 (L): CA 52.062 52.062 53.146 -1.084 RESID 117 (L): CB 45.447 45.447 44.434 1.013 RESID 117 (L): H 8.838 8.838 8.937 -0.099 RESID 118 (T): N 125.436 125.436 123.407 2.029 RESID 118 (T): HA 5.417 5.417 5.007 0.410 RESID 118 (T): C 173.169 173.169 173.056 0.113 RESID 118 (T): CA 60.596 60.596 61.168 -0.572 RESID 118 (T): CB 68.558 68.558 69.659 -1.101 RESID 118 (T): H 8.938 8.938 9.224 -0.286 RESID 119 (L): N 128.310 128.310 131.049 -2.739 RESID 119 (L): HA 5.103 5.103 5.224 -0.121 RESID 119 (L): C 174.404 174.404 174.933 -0.529 RESID 119 (L): CA 52.439 52.439 53.133 -0.694 RESID 119 (L): CB 44.373 44.373 44.421 -0.048 RESID 119 (L): H 9.280 9.280 9.109 0.171 RESID 120 (T): N 117.635 117.635 121.962 -4.327 RESID 120 (T): HA 5.590 5.590 5.539 0.051 RESID 120 (T): C 172.735 172.735 174.038 -1.303 RESID 120 (T): CA 57.360 57.360 60.307 -2.947 RESID 120 (T): CB 70.136 70.136 70.481 -0.344 RESID 120 (T): H 8.640 8.640 9.459 -0.819 RESID 121 (T): N 116.149 116.149 121.277 -5.128 RESID 121 (T): HA 4.766 4.766 5.476 -0.710 RESID 121 (T): C 174.145 174.145 173.146 0.999 RESID 121 (T): CA 59.550 59.550 60.210 -0.660 RESID 121 (T): CB 71.701 71.701 71.740 -0.039 RESID 121 (T): H 8.374 8.374 9.346 -0.972 RESID 123 (Y): N 121.847 121.847 119.419 2.428 RESID 123 (Y): H 7.461 7.461 8.475 -1.014 RESID 125 (F): N 120.754 120.754 117.610 3.144 RESID 125 (F): HA 4.420 4.420 4.312 0.108 RESID 125 (F): C 176.083 176.083 174.966 1.117 RESID 125 (F): CA 58.918 58.918 59.722 -0.804 RESID 125 (F): CB 38.624 38.624 38.494 0.130 RESID 125 (F): H 7.334 7.334 8.803 -1.469 RESID 126 (D): N 114.938 114.938 116.292 -1.354 RESID 126 (D): HA 4.548 4.548 4.130 0.418 RESID 126 (D): C 175.285 175.285 176.058 -0.773 RESID 126 (D): CA 51.974 51.974 51.982 -0.008 RESID 126 (D): CB 39.454 39.454 38.302 1.152 RESID 126 (D): H 8.179 8.179 7.743 0.436 RESID 127 (Y): N 121.170 121.170 122.415 -1.245 RESID 127 (Y): HA 3.947 3.947 4.014 -0.067 RESID 127 (Y): C 175.022 175.022 176.043 -1.021 RESID 127 (Y): CA 58.734 58.734 60.788 -2.054 RESID 127 (Y): CB 39.330 39.330 39.020 0.310 RESID 127 (Y): H 7.196 7.196 7.873 -0.677 RESID 128 (I): N 127.293 127.293 118.449 8.844 RESID 128 (I): HA 4.081 4.081 3.597 0.484 RESID 128 (I): C 174.579 174.579 175.210 -0.631 RESID 128 (I): CA 60.165 60.165 61.886 -1.721 RESID 128 (I): CB 37.120 37.120 36.420 0.700 RESID 128 (I): H 7.634 7.634 8.002 -0.368 RESID 129 (G): N 114.862 114.862 112.847 2.015 RESID 129 (G): C 172.992 172.992 172.979 0.013 RESID 129 (G): CA 43.458 43.458 43.732 -0.274 RESID 129 (G): H 8.150 8.150 7.246 0.904 RESID 130 (D): N 122.165 122.165 119.117 3.048 RESID 130 (D): HA 4.639 4.639 4.209 0.430 RESID 130 (D): C 174.579 174.579 175.801 -1.222 RESID 130 (D): CA 53.344 53.344 54.278 -0.934 RESID 130 (D): CB 39.979 39.979 40.119 -0.140 RESID 130 (D): H 8.541 8.541 8.230 0.311 RESID 131 (A): N 129.087 129.087 125.763 3.324 RESID 131 (A): HA 3.673 3.673 4.058 -0.385 RESID 131 (A): C 176.791 176.791 177.089 -0.298 RESID 131 (A): CA 50.186 50.186 51.280 -1.094 RESID 131 (A): CB 17.692 17.692 18.954 -1.262 RESID 131 (A): H 8.280 8.280 8.105 0.175 RESID 133 (D): N 117.477 117.477 115.195 2.282 RESID 133 (D): HA 5.512 5.512 5.164 0.348 RESID 133 (D): C 175.988 175.988 174.923 1.065 RESID 133 (D): CA 53.067 53.067 53.070 -0.003 RESID 133 (D): CB 45.102 45.102 43.196 1.906 RESID 133 (D): H 7.355 7.355 7.845 -0.490 RESID 134 (R): N 120.986 120.986 124.303 -3.317 RESID 134 (R): HA 4.871 4.871 4.662 0.209 RESID 134 (R): C 172.288 172.288 174.678 -2.390 RESID 134 (R): CA 53.958 53.958 54.365 -0.407 RESID 134 (R): CB 33.787 33.787 33.845 -0.058 RESID 134 (R): H 9.308 9.308 9.051 0.257 RESID 135 (Y): N 127.342 127.342 126.438 0.904 RESID 135 (Y): HA 4.037 4.037 4.543 -0.506 RESID 135 (Y): C 173.811 173.811 174.137 -0.326 RESID 135 (Y): CA 57.419 57.419 58.720 -1.301 RESID 135 (Y): CB 40.515 40.515 39.596 0.919 RESID 135 (Y): H 8.867 8.867 9.197 -0.330 RESID 136 (I): N 128.458 128.458 128.607 -0.149 RESID 136 (I): HA 4.133 4.133 4.771 -0.638 RESID 136 (I): C 173.610 173.610 173.714 -0.104 RESID 136 (I): CA 58.968 58.968 59.737 -0.769 RESID 136 (I): CB 40.998 40.998 41.123 -0.125 RESID 136 (I): H 8.569 8.569 8.102 0.467 RESID 137 (I): N 123.623 123.623 128.776 -5.153 RESID 137 (I): HA 4.330 4.330 4.068 0.262 RESID 137 (I): C 173.524 173.524 173.973 -0.449 RESID 137 (I): CA 59.873 59.873 59.764 0.109 RESID 137 (I): CB 40.767 40.767 39.248 1.519 RESID 137 (I): H 8.263 8.263 9.087 -0.824 RESID 138 (E): N 127.009 127.009 129.264 -2.255 RESID 138 (E): HA 5.219 5.219 4.767 0.452 RESID 138 (E): C 175.383 175.383 174.850 0.533 RESID 138 (E): CA 54.895 54.895 55.175 -0.280 RESID 138 (E): CB 33.904 33.904 32.512 1.392 RESID 138 (E): H 9.166 9.166 7.885 1.281 RESID 139 (A): N 132.785 132.785 126.788 5.997 RESID 139 (A): HA 5.231 5.231 5.193 0.038 RESID 139 (A): C 173.789 173.789 175.086 -1.297 RESID 139 (A): CA 50.197 50.197 51.112 -0.915 RESID 139 (A): CB 24.262 24.262 23.330 0.932 RESID 139 (A): H 10.313 10.313 8.539 1.774 RESID 140 (K): N 120.672 120.672 122.074 -1.402 RESID 140 (K): HA 5.062 5.062 5.154 -0.092 RESID 140 (K): C 175.807 175.807 174.971 0.836 RESID 140 (K): CA 54.250 54.250 54.210 0.040 RESID 140 (K): CB 34.937 34.937 37.176 -2.239 RESID 140 (K): H 8.507 8.507 8.550 -0.043 RESID 141 (L): N 126.557 126.557 126.837 -0.280 RESID 141 (L): HA 4.107 4.107 3.940 0.167 RESID 141 (L): C 177.236 177.236 176.546 0.690 RESID 141 (L): CA 56.169 56.169 55.852 0.316 RESID 141 (L): CB 42.408 42.408 42.203 0.205 RESID 141 (L): H 7.560 7.560 8.324 -0.764 RESID 142 (T): N 119.454 119.454 120.378 -0.924 RESID 142 (T): HA 4.522 4.522 4.470 0.052 RESID 142 (T): C 175.187 175.187 174.616 0.571 RESID 142 (T): CA 60.915 60.915 61.385 -0.470 RESID 142 (T): CB 69.490 69.490 70.117 -0.627 RESID 142 (T): H 9.562 9.562 9.134 0.428 RESID 143 (G): N 109.946 109.946 109.963 -0.017 RESID 143 (G): C 170.713 170.713 171.896 -1.183 RESID 143 (G): CA 45.254 45.254 44.105 1.149 RESID 143 (G): H 7.513 7.513 7.600 -0.087 RESID 144 (S): N 112.778 112.778 115.461 -2.683 RESID 144 (S): HA 5.059 5.059 4.782 0.277 RESID 144 (S): C 173.178 173.178 172.538 0.640 RESID 144 (S): CA 56.393 56.393 56.991 -0.598 RESID 144 (S): CB 65.587 65.587 65.834 -0.247 RESID 144 (S): H 7.877 7.877 7.748 0.129 RESID 145 (Y): N 119.351 119.351 124.157 -4.806 RESID 145 (Y): HA 4.755 4.755 4.649 0.106 RESID 145 (Y): C 174.580 174.580 174.849 -0.269 RESID 145 (Y): CA 56.413 56.413 56.421 -0.008 RESID 145 (Y): CB 40.096 40.096 39.762 0.334 RESID 145 (Y): H 8.374 8.374 9.250 -0.876 RESID 146 (S): N 117.533 117.533 119.127 -1.594 RESID 146 (S): HA 4.564 4.564 4.547 0.017 RESID 146 (S): CA 58.000 58.000 57.583 0.417 RESID 146 (S): CB 63.905 63.905 64.044 -0.140 RESID 146 (S): H 8.502 8.502 8.504 -0.002 N HA C CA CB H RESID 8 (T): 0.114 -0.400 -0.691 -0.185 -0.254 -0.437 RESID 9 (E): 2.339 -0.304 -0.501 -0.651 -0.987 -0.130 RESID 10 (H): 0.449 -0.071 -0.514 -1.244 -0.028 -1.258 RESID 11 (K): 0.686 0.230 -0.892 -1.756 0.457 0.465 RESID 12 (E): 3.381 -0.455 0.209 1.463 -1.018 0.568 RESID 13 (G): 1.051 ----- 0.456 -0.146 ----- 0.403 RESID 14 (E): 1.959 -0.326 0.901 1.752 -0.883 0.539 RESID 15 (K): -2.090 0.520 0.571 -0.229 -0.032 0.024 RESID 16 (V): -2.738 0.410 0.039 -1.142 1.661 0.774 RESID 17 (A): 1.281 0.203 -0.067 0.817 0.466 0.545 RESID 18 (M): -3.366 0.260 0.496 -0.920 -2.179 -0.231 RESID 19 (L): 0.080 -0.063 -0.651 -0.561 -0.428 -0.067 RESID 20 (N): 1.051 -0.000 0.705 -0.750 -1.289 0.822 RESID 21 (I): -1.258 -0.114 -0.184 0.331 -2.495 -0.571 RESID 22 (P): ----- -0.241 ----- 0.369 -0.317 ----- RESID 23 (K): -0.396 -0.172 -0.138 -0.247 0.713 0.939 RESID 24 (L): -5.220 -0.125 -0.812 -1.330 0.384 -0.976 RESID 25 (K): -0.761 -0.194 -0.112 -0.772 -0.639 0.131 RESID 26 (K): -2.158 0.062 0.022 -0.345 1.129 -1.723 RESID 27 (K): 1.675 0.438 1.083 -1.283 -0.140 0.314 RESID 28 (F): 0.296 -0.018 1.455 -0.604 -0.485 0.128 RESID 29 (S): 3.615 0.197 -1.280 2.041 0.540 0.235 RESID 30 (I): -4.967 0.683 -0.412 -1.756 0.487 -0.716 RESID 31 (Y): 1.102 0.379 -0.487 -0.284 0.072 0.850 RESID 32 (W): -2.823 0.050 -0.680 -2.108 -0.704 0.019 RESID 33 (G): 7.833 ----- 0.152 0.324 ----- 0.352 RESID 34 (A): -3.052 0.080 0.668 -1.881 -1.893 -0.003 RESID 35 (D): -7.236 -0.110 -0.127 -0.782 -0.367 -0.475 RESID 36 (D): -2.877 0.014 -0.066 -1.606 -1.169 -0.008 RESID 37 (A): -0.326 -0.110 2.195 0.085 -0.493 0.009 RESID 38 (T): ----- -0.442 ----- 7.346 5.136 -0.093 RESID 42 (G): -1.981 ----- ----- 0.300 ----- ----- RESID 43 (V): 6.587 -0.431 -0.339 1.732 1.083 0.921 RESID 44 (G): 0.889 ----- 0.367 0.341 ----- 0.368 RESID 45 (M): 1.248 -0.302 -0.233 1.454 -0.430 0.330 RESID 46 (F): 1.011 -0.731 0.845 0.721 0.394 0.716 RESID 47 (V): 2.567 -0.363 -0.706 -0.737 -0.966 -0.018 RESID 48 (S): -1.154 -0.130 0.197 0.015 -0.521 -0.849 RESID 49 (D): -3.229 -0.003 -2.230 -0.367 -1.058 -0.073 RESID 50 (V): -1.379 0.150 -0.790 -1.583 -0.416 0.080 RESID 51 (T): -2.788 0.851 -0.503 -2.237 1.963 -0.218 RESID 52 (T): -7.074 0.081 2.990 -0.271 0.611 -0.270 RESID 53 (T): 1.399 -0.171 2.499 2.273 -2.679 0.452 RESID 54 (P): ----- -0.526 ----- 1.919 -0.469 ----- RESID 55 (S): -9.419 0.165 2.298 0.426 -1.761 -1.020 RESID 56 (G): 0.181 ----- 1.707 -0.320 ----- 0.354 RESID 57 (G): -5.035 ----- -0.620 0.893 ----- -1.191 RESID 58 (G): 0.835 ----- 0.102 -0.865 ----- -0.295 RESID 59 (H): 4.823 0.485 0.542 -2.361 0.048 0.424 RESID 60 (T): 2.010 -0.175 -1.150 -1.240 0.231 0.524 RESID 61 (V): -1.366 -0.355 -0.380 -1.027 0.062 -0.040 RESID 62 (L): -1.807 0.097 0.038 -1.830 -2.016 -0.082 RESID 63 (S): 0.368 -0.528 1.108 -1.075 -0.227 0.389 RESID 64 (G): -0.182 ----- 1.765 0.554 ----- 0.497 RESID 74 (G): ----- ----- -2.189 -0.588 ----- ----- RESID 75 (Q): -3.436 0.048 0.975 -2.028 -0.103 -0.138 RESID 76 (L): 2.964 -0.477 1.262 0.068 -1.338 -0.426 RESID 77 (K): 2.738 0.166 -0.437 -3.173 1.718 1.596 RESID 78 (E): -1.621 -0.936 0.015 0.809 -1.463 -0.124 RESID 79 (K): -0.810 -0.647 0.016 3.125 -2.537 0.918 RESID 80 (D): -1.480 0.284 0.899 1.116 -0.640 0.467 RESID 81 (T): -0.920 0.368 0.978 0.208 -0.427 -0.013 RESID 82 (L): -5.268 -0.019 -1.033 -0.158 2.124 -0.645 RESID 83 (V): -2.775 -0.002 -0.466 -0.086 1.665 -0.414 RESID 84 (L): -0.099 0.506 -0.335 -0.601 3.010 0.457 RESID 85 (E): 0.947 -0.068 0.413 -0.608 -0.424 -0.062 RESID 86 (Y): -1.350 0.054 -0.517 -0.292 -0.868 -0.340 RESID 87 (D): 2.103 -0.330 -3.545 -0.365 -0.467 -0.186 RESID 88 (N): -1.417 -0.190 -0.343 -0.377 -0.835 -0.168 RESID 89 (K): 0.165 -0.312 -0.979 -0.443 0.613 0.046 RESID 90 (T): -1.207 -0.718 -1.261 0.751 -0.339 -0.882 RESID 91 (Y): 0.707 -0.265 -1.460 0.102 -0.069 -0.327 RESID 92 (T): -2.092 0.212 -0.970 -0.730 0.663 -0.580 RESID 93 (Y): -3.848 0.029 -0.044 -1.049 0.257 -0.234 RESID 94 (E): -1.014 -0.061 1.457 0.241 -0.182 -0.320 RESID 95 (I): 1.106 -0.452 -0.500 1.957 1.300 0.880 RESID 96 (Q): -1.611 0.419 -1.612 -2.385 1.259 1.689 RESID 97 (K): 2.577 -0.004 -0.821 0.389 1.102 0.342 RESID 98 (I): 2.208 0.732 0.180 -0.167 2.278 -0.063 RESID 99 (W): 2.220 -0.354 -2.644 0.486 0.658 1.304 RESID 100 (I): -1.969 -0.306 0.811 -1.333 -0.128 -0.624 RESID 101 (T): 0.572 -0.052 -1.138 -1.765 0.072 0.118 RESID 102 (H): -0.643 0.486 -0.199 -3.357 0.723 -0.607 RESID 103 (A): -5.274 -0.406 -0.455 0.038 -1.094 -0.099 RESID 104 (D): -1.741 -0.014 -0.145 -1.117 -0.340 -0.004 RESID 105 (D): -1.666 -0.546 0.671 0.548 -1.206 -0.628 RESID 106 (R): 0.630 0.336 0.019 -3.393 -0.403 0.964 RESID 107 (T): -0.313 0.132 -1.876 -2.523 0.722 0.431 RESID 108 (V): 3.233 -0.337 1.492 0.382 -0.912 -0.522 RESID 109 (I): 0.888 -0.720 -2.666 0.890 -2.817 -0.042 RESID 110 (I): 0.358 0.024 -0.125 -1.008 3.438 -0.833 RESID 111 (K): 3.648 -0.312 0.443 1.519 -1.017 0.412 RESID 112 (K): -1.642 0.193 0.234 -2.083 0.682 -0.273 RESID 113 (E): -0.513 0.110 -1.332 -1.469 -0.953 0.192 RESID 114 (E): -0.463 -0.022 -1.838 -0.390 0.660 -0.297 RESID 115 (P): ----- -0.243 ----- -0.618 -0.638 ----- RESID 116 (I): 6.332 -0.135 -1.219 -1.873 -0.846 -0.515 RESID 117 (L): -0.077 0.213 -0.717 -1.084 1.013 -0.099 RESID 118 (T): 2.029 0.410 0.113 -0.572 -1.101 -0.286 RESID 119 (L): -2.739 -0.121 -0.529 -0.694 -0.048 0.171 RESID 120 (T): -4.327 0.051 -1.303 -2.947 -0.344 -0.819 RESID 121 (T): -5.128 -0.710 0.999 -0.660 -0.039 -0.972 RESID 123 (Y): 2.428 ----- ----- ----- ----- -1.014 RESID 125 (F): 3.144 0.108 1.117 -0.804 0.130 -1.469 RESID 126 (D): -1.354 0.418 -0.773 -0.008 1.152 0.436 RESID 127 (Y): -1.245 -0.067 -1.021 -2.054 0.310 -0.677 RESID 128 (I): 8.844 0.484 -0.631 -1.721 0.700 -0.368 RESID 129 (G): 2.015 ----- 0.013 -0.274 ----- 0.904 RESID 130 (D): 3.048 0.430 -1.222 -0.934 -0.140 0.311 RESID 131 (A): 3.324 -0.385 -0.298 -1.094 -1.262 0.175 RESID 133 (D): 2.282 0.348 1.065 -0.003 1.906 -0.490 RESID 134 (R): -3.317 0.209 -2.390 -0.407 -0.058 0.257 RESID 135 (Y): 0.904 -0.506 -0.326 -1.301 0.919 -0.330 RESID 136 (I): -0.149 -0.638 -0.104 -0.769 -0.125 0.467 RESID 137 (I): -5.153 0.262 -0.449 0.109 1.519 -0.824 RESID 138 (E): -2.255 0.452 0.533 -0.280 1.392 1.281 RESID 139 (A): 5.997 0.038 -1.297 -0.915 0.932 1.774 RESID 140 (K): -1.402 -0.092 0.836 0.040 -2.239 -0.043 RESID 141 (L): -0.280 0.167 0.690 0.316 0.205 -0.764 RESID 142 (T): -0.924 0.052 0.571 -0.470 -0.627 0.428 RESID 143 (G): -0.017 ----- -1.183 1.149 ----- -0.087 RESID 144 (S): -2.683 0.277 0.640 -0.598 -0.247 0.129 RESID 145 (Y): -4.806 0.106 -0.269 -0.008 0.334 -0.876 RESID 146 (S): -1.594 0.017 ----- 0.417 -0.140 -0.002 DATA CS_STAT_INFO N RMS: 2.993 ppm Count: 120 Average Difference: 0.305 +/- 2.990 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 134 Average Difference: 0.027 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 1.090 ppm Count: 117 Average Difference: 0.148 +/- 1.084 ppm DATA CS_STAT_INFO CA RMS: 1.409 ppm Count: 124 Average Difference: 0.378 +/- 1.363 ppm DATA CS_STAT_INFO CB RMS: 1.234 ppm Count: 113 Average Difference: 0.047 +/- 1.239 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 120 Average Difference: 0.008 +/- 0.631 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 7 (Q): N 122.485 122.485 124.969 -2.484 RESID 7 (Q): CA 55.218 55.218 55.358 -0.140 RESID 7 (Q): CB 28.842 28.842 28.243 0.599 RESID 7 (Q): H 8.175 8.175 8.706 -0.531 RESID 8 (T): N 115.244 115.244 113.415 1.829 RESID 8 (T): HA 4.189 4.189 4.161 0.028 RESID 8 (T): C 173.961 173.961 174.949 -0.988 RESID 8 (T): CA 61.486 61.486 63.828 -2.342 RESID 8 (T): CB 69.316 69.316 69.114 0.202 RESID 8 (T): H 8.027 8.027 7.873 0.154 RESID 9 (E): N 123.496 123.496 120.012 3.484 RESID 9 (E): HA 4.060 4.060 4.439 -0.379 RESID 9 (E): C 175.555 175.555 175.211 0.344 RESID 9 (E): CA 55.868 55.868 54.310 1.558 RESID 9 (E): CB 29.611 29.611 32.314 -2.703 RESID 9 (E): H 8.225 8.225 8.080 0.145 RESID 10 (H): N 119.084 119.084 118.890 0.194 RESID 10 (H): HA 4.384 4.384 4.135 0.249 RESID 10 (H): C 173.742 173.742 174.585 -0.843 RESID 10 (H): CA 53.932 53.932 56.584 -2.652 RESID 10 (H): CB 28.922 28.922 27.881 1.041 RESID 10 (H): H 7.357 7.357 8.248 -0.891 RESID 11 (K): N 121.509 121.509 122.851 -1.342 RESID 11 (K): HA 4.469 4.469 4.704 -0.235 RESID 11 (K): C 176.210 176.210 176.228 -0.018 RESID 11 (K): CA 54.245 54.245 54.743 -0.498 RESID 11 (K): CB 33.548 33.548 35.435 -1.887 RESID 11 (K): H 8.409 8.409 8.691 -0.282 RESID 12 (E): N 123.025 123.025 120.897 2.128 RESID 12 (E): HA 4.240 4.240 4.758 -0.518 RESID 12 (E): C 178.023 178.023 176.898 1.125 RESID 12 (E): CA 58.350 58.350 56.612 1.738 RESID 12 (E): CB 29.254 29.254 30.829 -1.575 RESID 12 (E): H 8.929 8.929 8.795 0.134 RESID 13 (G): N 113.216 113.216 111.853 1.363 RESID 13 (G): C 174.141 174.141 173.410 0.731 RESID 13 (G): CA 45.243 45.243 45.281 -0.038 RESID 13 (G): H 9.714 9.714 9.233 0.481 RESID 14 (E): N 120.782 120.782 119.376 1.406 RESID 14 (E): HA 4.472 4.472 4.803 -0.331 RESID 14 (E): C 176.436 176.436 176.120 0.316 RESID 14 (E): CA 55.641 55.641 53.840 1.801 RESID 14 (E): CB 30.989 30.989 31.893 -0.904 RESID 14 (E): H 8.289 8.289 7.736 0.553 RESID 15 (K): N 125.126 125.126 126.946 -1.820 RESID 15 (K): HA 4.100 4.100 3.766 0.334 RESID 15 (K): C 176.970 176.970 176.231 0.739 RESID 15 (K): CA 57.098 57.098 57.679 -0.581 RESID 15 (K): CB 31.680 31.680 32.088 -0.408 RESID 15 (K): H 8.978 8.978 9.041 -0.063 RESID 16 (V): N 119.214 119.214 122.308 -3.094 RESID 16 (V): HA 4.572 4.572 4.221 0.351 RESID 16 (V): C 174.148 174.148 174.323 -0.175 RESID 16 (V): CA 60.141 60.141 61.636 -1.496 RESID 16 (V): CB 34.881 34.881 33.313 1.568 RESID 16 (V): H 8.976 8.976 8.045 0.931 RESID 17 (A): N 121.368 121.368 120.011 1.357 RESID 17 (A): HA 5.186 5.186 5.056 0.130 RESID 17 (A): C 174.664 174.664 174.877 -0.213 RESID 17 (A): CA 51.098 51.098 49.765 1.333 RESID 17 (A): CB 22.853 22.853 22.439 0.414 RESID 17 (A): H 8.069 8.069 7.523 0.546 RESID 18 (M): N 116.475 116.475 119.682 -3.207 RESID 18 (M): HA 5.303 5.303 4.875 0.428 RESID 18 (M): C 174.413 174.413 174.078 0.335 RESID 18 (M): CA 53.607 53.607 54.499 -0.892 RESID 18 (M): CB 35.038 35.038 36.913 -1.875 RESID 18 (M): H 8.142 8.142 8.248 -0.106 RESID 19 (L): N 126.244 126.244 127.398 -1.154 RESID 19 (L): HA 5.268 5.268 5.111 0.157 RESID 19 (L): C 173.617 173.617 174.239 -0.622 RESID 19 (L): CA 52.851 52.851 53.899 -1.048 RESID 19 (L): CB 44.705 44.705 44.708 -0.003 RESID 19 (L): H 9.369 9.369 9.205 0.164 RESID 20 (N): N 126.596 126.596 125.869 0.727 RESID 20 (N): HA 5.340 5.340 5.539 -0.199 RESID 20 (N): C 174.316 174.316 173.784 0.532 RESID 20 (N): CA 51.344 51.344 51.711 -0.367 RESID 20 (N): CB 40.972 40.972 42.074 -1.102 RESID 20 (N): H 10.032 10.032 9.530 0.502 RESID 21 (I): N 123.799 123.799 124.808 -1.009 RESID 21 (I): HA 4.829 4.829 4.893 -0.064 RESID 21 (I): C 174.409 174.409 174.894 -0.485 RESID 21 (I): CA 58.243 58.243 57.996 0.247 RESID 21 (I): CB 37.477 37.477 39.614 -2.137 RESID 21 (I): H 8.614 8.614 9.372 -0.758 RESID 22 (P): HA 4.178 4.178 4.450 -0.272 RESID 22 (P): CA 65.629 65.629 65.227 0.402 RESID 22 (P): CB 31.806 31.806 32.117 -0.311 RESID 23 (K): N 118.170 118.170 118.898 -0.728 RESID 23 (K): HA 3.943 3.943 4.128 -0.185 RESID 23 (K): C 177.231 177.231 177.326 -0.095 RESID 23 (K): CA 58.643 58.643 58.645 -0.002 RESID 23 (K): CB 33.171 33.171 32.129 1.042 RESID 23 (K): H 9.365 9.365 8.568 0.797 RESID 24 (L): N 111.984 111.984 117.006 -5.022 RESID 24 (L): HA 4.319 4.319 4.462 -0.143 RESID 24 (L): C 175.562 175.562 176.004 -0.442 RESID 24 (L): CA 52.965 52.965 54.322 -1.357 RESID 24 (L): CB 42.473 42.473 41.313 1.159 RESID 24 (L): H 6.919 6.919 7.872 -0.953 RESID 25 (K): N 115.814 115.814 116.843 -1.029 RESID 25 (K): HA 3.849 3.849 4.041 -0.192 RESID 25 (K): C 175.297 175.297 175.550 -0.253 RESID 25 (K): CA 56.598 56.598 57.287 -0.689 RESID 25 (K): CB 28.918 28.918 29.408 -0.490 RESID 25 (K): H 7.912 7.912 7.273 0.639 RESID 26 (K): N 115.145 115.145 119.585 -4.440 RESID 26 (K): HA 4.559 4.559 4.401 0.158 RESID 26 (K): C 173.961 173.961 174.740 -0.779 RESID 26 (K): CA 53.788 53.788 54.906 -1.118 RESID 26 (K): CB 37.483 37.483 36.011 1.472 RESID 26 (K): H 6.765 6.765 7.910 -1.145 RESID 27 (K): N 119.758 119.758 119.712 0.046 RESID 27 (K): HA 5.452 5.452 5.298 0.154 RESID 27 (K): C 175.482 175.482 175.381 0.101 RESID 27 (K): CA 53.883 53.883 55.145 -1.262 RESID 27 (K): CB 35.855 35.855 35.955 -0.100 RESID 27 (K): H 7.885 7.885 8.161 -0.276 RESID 28 (F): N 119.077 119.077 123.083 -4.006 RESID 28 (F): HA 4.871 4.871 4.800 0.071 RESID 28 (F): C 175.477 175.477 175.064 0.413 RESID 28 (F): CA 56.100 56.100 56.827 -0.727 RESID 28 (F): CB 42.734 42.734 42.566 0.168 RESID 28 (F): H 9.397 9.397 9.615 -0.218 RESID 29 (S): N 121.189 121.189 120.529 0.660 RESID 29 (S): HA 4.848 4.848 4.377 0.471 RESID 29 (S): C 172.010 172.010 173.506 -1.496 RESID 29 (S): CA 59.961 59.961 59.503 0.458 RESID 29 (S): CB 64.433 64.433 63.395 1.038 RESID 29 (S): H 9.010 9.010 8.898 0.112 RESID 30 (I): N 120.881 120.881 126.650 -5.769 RESID 30 (I): HA 4.942 4.942 4.247 0.695 RESID 30 (I): C 174.874 174.874 174.432 0.442 RESID 30 (I): CA 57.775 57.775 59.388 -1.613 RESID 30 (I): CB 38.001 38.001 37.196 0.805 RESID 30 (I): H 8.084 8.084 8.265 -0.181 RESID 31 (Y): N 127.573 127.573 126.057 1.516 RESID 31 (Y): HA 5.299 5.299 4.869 0.430 RESID 31 (Y): C 174.806 174.806 175.806 -1.000 RESID 31 (Y): CA 56.120 56.120 56.527 -0.407 RESID 31 (Y): CB 41.139 41.139 41.003 0.136 RESID 31 (Y): H 9.174 9.174 8.275 0.899 RESID 32 (W): N 121.993 121.993 123.641 -1.648 RESID 32 (W): HA 4.583 4.583 4.400 0.183 RESID 32 (W): C 175.194 175.194 175.841 -0.647 RESID 32 (W): CA 57.396 57.396 59.253 -1.857 RESID 32 (W): CB 29.670 29.670 30.241 -0.571 RESID 32 (W): H 9.007 9.007 9.153 -0.146 RESID 33 (G): N 120.470 120.470 114.118 6.352 RESID 33 (G): C 171.936 171.936 171.956 -0.020 RESID 33 (G): CA 44.532 44.532 44.283 0.249 RESID 33 (G): H 7.758 7.758 7.562 0.196 RESID 34 (A): N 120.239 120.239 125.035 -4.796 RESID 34 (A): HA 4.447 4.447 4.546 -0.099 RESID 34 (A): C 176.174 176.174 176.019 0.155 RESID 34 (A): CA 49.913 49.913 51.262 -1.349 RESID 34 (A): CB 18.955 18.955 19.643 -0.688 RESID 34 (A): H 7.883 7.883 8.182 -0.299 RESID 35 (D): N 118.828 118.828 123.866 -5.038 RESID 35 (D): HA 4.450 4.450 4.754 -0.304 RESID 35 (D): C 175.990 175.990 176.299 -0.309 RESID 35 (D): CA 53.030 53.030 53.667 -0.637 RESID 35 (D): CB 41.508 41.508 42.847 -1.339 RESID 35 (D): H 7.944 7.944 8.209 -0.265 RESID 36 (D): N 121.051 121.051 122.019 -0.968 RESID 36 (D): HA 4.335 4.335 4.462 -0.127 RESID 36 (D): C 177.296 177.296 176.413 0.883 RESID 36 (D): CA 55.183 55.183 53.975 1.208 RESID 36 (D): CB 39.837 39.837 40.162 -0.325 RESID 36 (D): H 8.509 8.509 8.576 -0.067 RESID 37 (A): N 119.568 119.568 121.520 -1.952 RESID 37 (A): HA 4.060 4.060 4.142 -0.082 RESID 37 (A): C 179.598 179.598 178.391 1.207 RESID 37 (A): CA 53.967 53.967 53.565 0.402 RESID 37 (A): CB 18.009 18.009 18.345 -0.335 RESID 37 (A): H 8.169 8.169 7.807 0.362 RESID 38 (T): HA 3.850 3.850 4.181 -0.331 RESID 38 (T): CA 68.437 68.437 62.517 5.920 RESID 38 (T): CB 72.916 72.916 69.448 3.468 RESID 38 (T): H 7.621 7.621 7.526 0.095 RESID 42 (G): N 106.310 106.310 111.828 -5.518 RESID 42 (G): CA 46.480 46.480 44.663 1.817 RESID 43 (V): N 121.961 121.961 120.719 1.242 RESID 43 (V): HA 4.481 4.481 4.929 -0.448 RESID 43 (V): C 174.308 174.308 175.597 -1.289 RESID 43 (V): CA 61.079 61.079 61.127 -0.048 RESID 43 (V): CB 32.911 32.911 32.494 0.417 RESID 43 (V): H 8.247 8.247 7.740 0.507 RESID 44 (G): N 114.325 114.325 114.421 -0.096 RESID 44 (G): C 172.465 172.465 171.658 0.807 RESID 44 (G): CA 43.458 43.458 45.644 -2.186 RESID 44 (G): H 9.063 9.063 8.162 0.901 RESID 45 (M): N 125.031 125.031 119.517 5.514 RESID 45 (M): HA 4.742 4.742 5.346 -0.604 RESID 45 (M): C 173.873 173.873 173.976 -0.103 RESID 45 (M): CA 54.084 54.084 53.638 0.446 RESID 45 (M): CB 34.548 34.548 35.741 -1.193 RESID 45 (M): H 8.966 8.966 8.593 0.373 RESID 46 (F): N 127.637 127.637 125.399 2.238 RESID 46 (F): HA 3.611 3.611 4.292 -0.681 RESID 46 (F): C 175.023 175.023 173.750 1.273 RESID 46 (F): CA 59.286 59.286 58.112 1.174 RESID 46 (F): CB 40.644 40.644 40.027 0.617 RESID 46 (F): H 8.790 8.790 8.185 0.605 RESID 47 (V): N 130.695 130.695 127.943 2.752 RESID 47 (V): HA 3.663 3.663 3.652 0.011 RESID 47 (V): C 174.235 174.235 174.353 -0.118 RESID 47 (V): CA 61.455 61.455 61.515 -0.060 RESID 47 (V): CB 32.002 32.002 31.497 0.505 RESID 47 (V): H 7.942 7.942 7.418 0.524 RESID 48 (S): N 120.391 120.391 123.573 -3.182 RESID 48 (S): HA 4.626 4.626 4.471 0.155 RESID 48 (S): C 173.167 173.167 173.414 -0.247 RESID 48 (S): CA 57.384 57.384 56.766 0.618 RESID 48 (S): CB 65.720 65.720 65.414 0.306 RESID 48 (S): H 7.971 7.971 8.216 -0.245 RESID 49 (D): N 117.498 117.498 118.950 -1.452 RESID 49 (D): HA 4.603 4.603 4.749 -0.146 RESID 49 (D): C 174.539 174.539 176.659 -2.120 RESID 49 (D): CA 55.222 55.222 54.892 0.330 RESID 49 (D): CB 40.206 40.206 41.188 -0.981 RESID 49 (D): H 8.701 8.701 8.734 -0.033 RESID 50 (V): N 109.465 109.465 112.610 -3.145 RESID 50 (V): HA 4.455 4.455 4.550 -0.095 RESID 50 (V): C 174.487 174.487 176.319 -1.832 RESID 50 (V): CA 60.840 60.840 62.389 -1.549 RESID 50 (V): CB 32.067 32.067 33.483 -1.416 RESID 50 (V): H 7.770 7.770 7.448 0.322 RESID 51 (T): N 110.572 110.572 115.879 -5.307 RESID 51 (T): HA 5.293 5.293 4.531 0.762 RESID 51 (T): C 174.591 174.591 175.019 -0.428 RESID 51 (T): CA 58.487 58.487 62.027 -3.540 RESID 51 (T): CB 71.674 71.674 69.765 1.909 RESID 51 (T): H 7.095 7.095 8.327 -1.232 RESID 52 (T): N 109.706 109.706 116.833 -7.127 RESID 52 (T): HA 4.988 4.988 4.853 0.135 RESID 52 (T): C 177.060 177.060 172.732 4.328 RESID 52 (T): CA 59.777 59.777 61.054 -1.278 RESID 52 (T): CB 72.911 72.911 71.609 1.302 RESID 52 (T): H 8.836 8.836 9.158 -0.322 RESID 53 (T): N 113.970 113.970 114.633 -0.663 RESID 53 (T): HA 4.601 4.601 4.960 -0.359 RESID 53 (T): C 176.085 176.085 173.294 2.791 RESID 53 (T): CA 60.920 60.920 58.175 2.745 RESID 53 (T): CB 67.192 67.192 70.191 -2.999 RESID 53 (T): H 8.857 8.857 8.403 0.454 RESID 54 (P): HA 4.023 4.023 4.534 -0.511 RESID 54 (P): CA 64.658 64.658 62.836 1.822 RESID 54 (P): CB 29.665 29.665 30.434 -0.769 RESID 55 (S): N 105.932 105.932 116.553 -10.621 RESID 55 (S): HA 4.448 4.448 4.338 0.110 RESID 55 (S): C 176.253 176.253 173.914 2.339 RESID 55 (S): CA 58.086 58.086 57.403 0.683 RESID 55 (S): CB 62.950 62.950 64.275 -1.325 RESID 55 (S): H 6.879 6.879 7.916 -1.037 RESID 56 (G): N 109.826 109.826 108.936 0.890 RESID 56 (G): C 175.832 175.832 174.152 1.680 RESID 56 (G): CA 45.213 45.213 45.362 -0.149 RESID 56 (G): H 7.733 7.733 7.572 0.161 RESID 57 (G): N 105.805 105.805 110.651 -4.846 RESID 57 (G): C 172.905 172.905 173.654 -0.749 RESID 57 (G): CA 46.480 46.480 45.537 0.943 RESID 57 (G): H 7.481 7.481 8.615 -1.134 RESID 58 (G): N 109.086 109.086 109.467 -0.381 RESID 58 (G): C 172.807 172.807 172.514 0.293 RESID 58 (G): CA 43.642 43.642 44.553 -0.911 RESID 58 (G): H 7.549 7.549 7.853 -0.304 RESID 59 (H): N 127.776 127.776 121.818 5.958 RESID 59 (H): HA 5.162 5.162 4.756 0.406 RESID 59 (H): C 174.930 174.930 174.374 0.556 RESID 59 (H): CA 52.820 52.820 55.030 -2.210 RESID 59 (H): CB 30.250 30.250 30.377 -0.127 RESID 59 (H): H 9.517 9.517 8.674 0.843 RESID 60 (T): N 127.768 127.768 125.482 2.286 RESID 60 (T): HA 4.870 4.870 5.113 -0.243 RESID 60 (T): C 171.847 171.847 172.978 -1.131 RESID 60 (T): CA 61.358 61.358 62.179 -0.821 RESID 60 (T): CB 69.821 69.821 69.800 0.021 RESID 60 (T): H 9.769 9.769 9.117 0.652 RESID 61 (V): N 126.493 126.493 127.624 -1.131 RESID 61 (V): HA 4.641 4.641 4.724 -0.083 RESID 61 (V): C 173.794 173.794 174.493 -0.699 RESID 61 (V): CA 59.808 59.808 60.800 -0.992 RESID 61 (V): CB 33.334 33.334 33.600 -0.266 RESID 61 (V): H 8.534 8.534 8.776 -0.242 RESID 62 (L): N 126.342 126.342 129.337 -2.995 RESID 62 (L): HA 5.345 5.345 5.052 0.293 RESID 62 (L): C 175.554 175.554 175.505 0.049 RESID 62 (L): CA 51.143 51.143 53.182 -2.039 RESID 62 (L): CB 43.344 43.344 45.175 -1.831 RESID 62 (L): H 9.284 9.284 9.441 -0.157 RESID 63 (S): N 116.370 116.370 116.103 0.267 RESID 63 (S): HA 5.328 5.328 5.748 -0.420 RESID 63 (S): C 174.576 174.576 173.489 1.087 RESID 63 (S): CA 54.893 54.893 56.425 -1.532 RESID 63 (S): CB 64.901 64.901 66.515 -1.614 RESID 63 (S): H 9.117 9.117 8.892 0.225 RESID 64 (G): N 111.783 111.783 109.481 2.302 RESID 64 (G): C 173.058 173.058 171.604 1.454 RESID 64 (G): CA 45.547 45.547 45.127 0.420 RESID 64 (G): H 8.723 8.723 7.978 0.745 RESID 74 (G): C 173.703 173.703 175.779 -2.076 RESID 74 (G): CA 45.507 45.507 46.119 -0.612 RESID 75 (Q): N 116.093 116.093 119.234 -3.141 RESID 75 (Q): HA 4.229 4.229 4.296 -0.067 RESID 75 (Q): C 177.319 177.319 177.081 0.238 RESID 75 (Q): CA 56.016 56.016 57.371 -1.355 RESID 75 (Q): CB 29.310 29.310 29.281 0.029 RESID 75 (Q): H 7.598 7.598 7.720 -0.122 RESID 76 (L): N 117.894 117.894 116.906 0.988 RESID 76 (L): HA 4.373 4.373 4.561 -0.188 RESID 76 (L): C 175.639 175.639 175.173 0.466 RESID 76 (L): CA 54.578 54.578 54.656 -0.078 RESID 76 (L): CB 41.720 41.720 41.640 0.080 RESID 76 (L): H 7.285 7.285 7.503 -0.218 RESID 77 (K): N 122.287 122.287 120.198 2.089 RESID 77 (K): HA 4.545 4.545 4.361 0.184 RESID 77 (K): C 175.553 175.553 176.187 -0.634 RESID 77 (K): CA 53.336 53.336 56.087 -2.751 RESID 77 (K): CB 36.380 36.380 33.782 2.598 RESID 77 (K): H 9.513 9.513 7.623 1.890 RESID 78 (E): N 118.949 118.949 121.128 -2.179 RESID 78 (E): HA 3.523 3.523 4.307 -0.784 RESID 78 (E): C 177.053 177.053 176.562 0.491 RESID 78 (E): CA 59.205 59.205 58.148 1.057 RESID 78 (E): CB 28.284 28.284 29.702 -1.418 RESID 78 (E): H 8.900 8.900 8.923 -0.023 RESID 79 (K): N 114.843 114.843 115.895 -1.052 RESID 79 (K): HA 3.751 3.751 4.320 -0.569 RESID 79 (K): C 176.434 176.434 176.456 -0.022 RESID 79 (K): CA 59.231 59.231 56.000 3.231 RESID 79 (K): CB 29.657 29.657 32.045 -2.388 RESID 79 (K): H 8.909 8.909 7.904 1.005 RESID 80 (D): N 119.664 119.664 120.896 -1.232 RESID 80 (D): HA 4.946 4.946 4.658 0.288 RESID 80 (D): C 175.886 175.886 175.345 0.541 RESID 80 (D): CA 55.661 55.661 55.212 0.448 RESID 80 (D): CB 41.782 41.782 42.123 -0.341 RESID 80 (D): H 8.052 8.052 7.651 0.401 RESID 81 (T): N 111.597 111.597 114.345 -2.748 RESID 81 (T): HA 5.321 5.321 4.837 0.484 RESID 81 (T): C 174.221 174.221 173.737 0.484 RESID 81 (T): CA 61.103 61.103 61.600 -0.497 RESID 81 (T): CB 71.264 71.264 70.439 0.825 RESID 81 (T): H 8.083 8.083 8.201 -0.118 RESID 82 (L): N 120.358 120.358 127.062 -6.704 RESID 82 (L): HA 4.836 4.836 4.822 0.014 RESID 82 (L): C 174.850 174.850 175.921 -1.071 RESID 82 (L): CA 53.721 53.721 54.292 -0.571 RESID 82 (L): CB 45.655 45.655 42.653 3.002 RESID 82 (L): H 8.684 8.684 8.758 -0.074 RESID 83 (V): N 121.834 121.834 123.553 -1.719 RESID 83 (V): HA 5.269 5.269 5.401 -0.132 RESID 83 (V): C 174.766 174.766 175.222 -0.456 RESID 83 (V): CA 61.157 61.157 60.619 0.538 RESID 83 (V): CB 34.923 34.923 32.996 1.927 RESID 83 (V): H 8.670 8.670 9.341 -0.671 RESID 84 (L): N 129.811 129.811 129.056 0.755 RESID 84 (L): HA 5.647 5.647 5.454 0.193 RESID 84 (L): C 175.644 175.644 176.337 -0.693 RESID 84 (L): CA 53.160 53.160 53.200 -0.040 RESID 84 (L): CB 46.815 46.815 44.002 2.813 RESID 84 (L): H 10.025 10.025 9.451 0.574 RESID 85 (E): N 125.273 125.273 124.154 1.119 RESID 85 (E): HA 5.293 5.293 5.392 -0.099 RESID 85 (E): C 175.910 175.910 175.484 0.426 RESID 85 (E): CA 54.716 54.716 55.323 -0.607 RESID 85 (E): CB 30.904 30.904 31.348 -0.444 RESID 85 (E): H 9.117 9.117 8.938 0.179 RESID 86 (Y): N 125.299 125.299 127.082 -1.783 RESID 86 (Y): HA 4.825 4.825 4.778 0.047 RESID 86 (Y): C 174.077 174.077 174.645 -0.568 RESID 86 (Y): CA 57.516 57.516 57.717 -0.201 RESID 86 (Y): CB 41.720 41.720 42.254 -0.534 RESID 86 (Y): H 9.056 9.056 9.316 -0.260 RESID 87 (D): N 131.006 131.006 129.302 1.704 RESID 87 (D): HA 3.921 3.921 4.310 -0.389 RESID 87 (D): C 171.773 171.773 175.661 -3.888 RESID 87 (D): CA 54.613 54.613 55.327 -0.714 RESID 87 (D): CB 39.659 39.659 39.791 -0.133 RESID 87 (D): H 9.071 9.071 9.314 -0.243 RESID 88 (N): N 109.843 109.843 110.666 -0.823 RESID 88 (N): HA 4.159 4.159 4.298 -0.139 RESID 88 (N): C 173.995 173.995 174.491 -0.496 RESID 88 (N): CA 54.528 54.528 54.797 -0.269 RESID 88 (N): CB 37.383 37.383 38.185 -0.802 RESID 88 (N): H 8.613 8.613 8.853 -0.240 RESID 89 (K): N 119.021 119.021 118.948 0.073 RESID 89 (K): HA 4.714 4.714 4.995 -0.281 RESID 89 (K): C 174.644 174.644 175.623 -0.979 RESID 89 (K): CA 55.133 55.133 55.708 -0.575 RESID 89 (K): CB 36.460 36.460 36.075 0.384 RESID 89 (K): H 7.903 7.903 7.647 0.256 RESID 90 (T): N 117.141 117.141 120.011 -2.870 RESID 90 (T): HA 4.819 4.819 5.375 -0.556 RESID 90 (T): C 172.823 172.823 174.197 -1.374 RESID 90 (T): CA 61.745 61.745 61.900 -0.155 RESID 90 (T): CB 69.709 69.709 69.807 -0.098 RESID 90 (T): H 8.451 8.451 9.228 -0.777 RESID 91 (Y): N 127.333 127.333 128.433 -1.100 RESID 91 (Y): HA 4.620 4.620 4.681 -0.061 RESID 91 (Y): C 174.313 174.313 175.734 -1.421 RESID 91 (Y): CA 56.764 56.764 57.357 -0.593 RESID 91 (Y): CB 41.054 41.054 40.050 1.004 RESID 91 (Y): H 9.552 9.552 9.992 -0.440 RESID 92 (T): N 117.709 117.709 120.254 -2.545 RESID 92 (T): HA 4.941 4.941 4.723 0.218 RESID 92 (T): C 172.464 172.464 173.204 -0.740 RESID 92 (T): CA 61.320 61.320 61.917 -0.597 RESID 92 (T): CB 69.546 69.546 68.886 0.660 RESID 92 (T): H 8.705 8.705 9.262 -0.557 RESID 93 (Y): N 122.946 122.946 126.401 -3.455 RESID 93 (Y): HA 5.431 5.431 5.362 0.069 RESID 93 (Y): C 174.846 174.846 174.860 -0.014 RESID 93 (Y): CA 55.804 55.804 56.646 -0.842 RESID 93 (Y): CB 42.627 42.627 42.042 0.585 RESID 93 (Y): H 9.381 9.381 9.650 -0.269 RESID 94 (E): N 121.240 121.240 121.459 -0.219 RESID 94 (E): HA 4.901 4.901 5.021 -0.120 RESID 94 (E): C 177.060 177.060 175.746 1.314 RESID 94 (E): CA 54.073 54.073 53.742 0.332 RESID 94 (E): CB 33.787 33.787 34.052 -0.265 RESID 94 (E): H 9.100 9.100 9.263 -0.163 RESID 95 (I): N 128.525 128.525 126.986 1.539 RESID 95 (I): HA 3.737 3.737 4.196 -0.459 RESID 95 (I): C 176.261 176.261 176.745 -0.484 RESID 95 (I): CA 64.664 64.664 62.511 2.153 RESID 95 (I): CB 37.472 37.472 36.039 1.433 RESID 95 (I): H 9.293 9.293 8.423 0.870 RESID 96 (Q): N 127.221 127.221 128.167 -0.946 RESID 96 (Q): HA 4.831 4.831 4.422 0.409 RESID 96 (Q): C 174.674 174.674 176.079 -1.405 RESID 96 (Q): CA 54.632 54.632 56.699 -2.067 RESID 96 (Q): CB 31.165 31.165 30.116 1.049 RESID 96 (Q): H 10.106 10.106 8.632 1.474 RESID 97 (K): N 120.717 120.717 118.873 1.844 RESID 97 (K): HA 4.658 4.658 4.616 0.042 RESID 97 (K): C 173.200 173.200 174.331 -1.131 RESID 97 (K): CA 56.528 56.528 55.884 0.644 RESID 97 (K): CB 36.462 36.462 35.149 1.313 RESID 97 (K): H 7.958 7.958 7.708 0.250 RESID 98 (I): N 125.089 125.089 125.076 0.013 RESID 98 (I): HA 5.221 5.221 4.664 0.557 RESID 98 (I): C 175.821 175.821 175.595 0.226 RESID 98 (I): CA 60.078 60.078 60.279 -0.201 RESID 98 (I): CB 42.082 42.082 39.424 2.658 RESID 98 (I): H 8.458 8.458 8.543 -0.085 RESID 99 (W): N 129.003 129.003 126.970 2.033 RESID 99 (W): HA 4.661 4.661 4.991 -0.330 RESID 99 (W): C 170.353 170.353 172.842 -2.489 RESID 99 (W): CA 56.388 56.388 55.785 0.603 RESID 99 (W): CB 31.158 31.158 30.420 0.738 RESID 99 (W): H 9.291 9.291 8.216 1.075 RESID 100 (I): N 117.739 117.739 119.896 -2.157 RESID 100 (I): HA 4.616 4.616 4.724 -0.108 RESID 100 (I): C 176.258 176.258 175.315 0.943 RESID 100 (I): CA 58.973 58.973 60.088 -1.115 RESID 100 (I): CB 40.734 40.734 41.638 -0.904 RESID 100 (I): H 7.778 7.778 8.366 -0.588 RESID 101 (T): N 120.676 120.676 118.825 1.851 RESID 101 (T): HA 4.755 4.755 4.786 -0.031 RESID 101 (T): C 172.069 172.069 172.555 -0.486 RESID 101 (T): CA 57.557 57.557 59.457 -1.900 RESID 101 (T): CB 70.656 70.656 71.030 -0.374 RESID 101 (T): H 8.587 8.587 8.688 -0.101 RESID 102 (H): N 119.885 119.885 119.838 0.047 RESID 102 (H): HA 5.401 5.401 4.682 0.719 RESID 102 (H): C 176.781 176.781 176.397 0.384 RESID 102 (H): CA 54.482 54.482 57.501 -3.019 RESID 102 (H): CB 31.240 31.240 31.369 -0.129 RESID 102 (H): H 8.194 8.194 8.676 -0.482 RESID 103 (A): N 121.632 121.632 126.918 -5.286 RESID 103 (A): HA 3.710 3.710 4.126 -0.416 RESID 103 (A): C 177.587 177.587 176.625 0.962 RESID 103 (A): CA 54.899 54.899 53.993 0.906 RESID 103 (A): CB 17.981 17.981 18.941 -0.960 RESID 103 (A): H 8.405 8.405 8.948 -0.543 RESID 104 (D): N 114.513 114.513 117.236 -2.723 RESID 104 (D): HA 4.603 4.603 4.721 -0.118 RESID 104 (D): C 175.283 175.283 174.528 0.755 RESID 104 (D): CA 53.070 53.070 53.164 -0.094 RESID 104 (D): CB 40.034 40.034 41.696 -1.661 RESID 104 (D): H 8.314 8.314 7.858 0.456 RESID 105 (D): N 119.184 119.184 121.534 -2.350 RESID 105 (D): HA 4.170 4.170 4.768 -0.598 RESID 105 (D): C 177.674 177.674 177.327 0.347 RESID 105 (D): CA 54.268 54.268 52.765 1.503 RESID 105 (D): CB 39.846 39.846 41.217 -1.371 RESID 105 (D): H 7.043 7.043 7.773 -0.730 RESID 106 (R): N 127.998 127.998 125.682 2.316 RESID 106 (R): HA 4.368 4.368 4.101 0.267 RESID 106 (R): C 177.709 177.709 177.987 -0.278 RESID 106 (R): CA 55.888 55.888 58.737 -2.849 RESID 106 (R): CB 29.264 29.264 29.247 0.017 RESID 106 (R): H 8.921 8.921 8.340 0.581 RESID 107 (T): N 111.880 111.880 113.495 -1.615 RESID 107 (T): HA 4.139 4.139 4.046 0.093 RESID 107 (T): C 173.548 173.548 175.166 -1.618 RESID 107 (T): CA 62.350 62.350 65.194 -2.844 RESID 107 (T): CB 68.935 68.935 68.032 0.903 RESID 107 (T): H 8.857 8.857 8.396 0.461 RESID 108 (V): N 118.971 118.971 117.530 1.441 RESID 108 (V): HA 3.942 3.942 4.321 -0.379 RESID 108 (V): C 176.853 176.853 176.091 0.762 RESID 108 (V): CA 63.878 63.878 63.235 0.643 RESID 108 (V): CB 32.470 32.470 33.243 -0.773 RESID 108 (V): H 6.811 6.811 7.383 -0.572 RESID 109 (I): N 120.334 120.334 119.621 0.713 RESID 109 (I): HA 3.438 3.438 4.374 -0.936 RESID 109 (I): C 173.191 173.191 175.672 -2.481 RESID 109 (I): CA 60.963 60.963 59.617 1.346 RESID 109 (I): CB 33.933 33.933 37.103 -3.170 RESID 109 (I): H 8.053 8.053 8.146 -0.093 RESID 110 (I): N 118.981 118.981 119.024 -0.043 RESID 110 (I): HA 4.542 4.542 4.552 -0.010 RESID 110 (I): C 174.405 174.405 174.468 -0.063 RESID 110 (I): CA 57.932 57.932 59.227 -1.294 RESID 110 (I): CB 42.146 42.146 38.662 3.484 RESID 110 (I): H 6.877 6.877 7.724 -0.847 RESID 111 (K): N 123.307 123.307 119.625 3.682 RESID 111 (K): HA 4.609 4.609 4.650 -0.041 RESID 111 (K): C 176.528 176.528 175.953 0.575 RESID 111 (K): CA 56.695 56.695 55.380 1.315 RESID 111 (K): CB 33.092 33.092 33.866 -0.774 RESID 111 (K): H 8.492 8.492 8.084 0.408 RESID 112 (K): N 121.425 121.425 123.766 -2.341 RESID 112 (K): HA 4.706 4.706 4.446 0.260 RESID 112 (K): C 175.996 175.996 175.861 0.135 RESID 112 (K): CA 53.271 53.271 55.571 -2.300 RESID 112 (K): CB 36.089 36.089 34.746 1.343 RESID 112 (K): H 8.351 8.351 8.793 -0.442 RESID 113 (E): N 119.533 119.533 122.014 -2.481 RESID 113 (E): HA 4.372 4.372 4.297 0.075 RESID 113 (E): C 174.477 174.477 175.892 -1.415 RESID 113 (E): CA 55.175 55.175 56.364 -1.189 RESID 113 (E): CB 29.097 29.097 30.312 -1.215 RESID 113 (E): H 8.815 8.815 8.828 -0.013 RESID 114 (E): N 117.843 117.843 118.876 -1.033 RESID 114 (E): HA 4.701 4.701 4.705 -0.004 RESID 114 (E): C 172.378 172.378 174.196 -1.818 RESID 114 (E): CA 52.633 52.633 53.040 -0.407 RESID 114 (E): CB 30.487 30.487 31.939 -1.452 RESID 114 (E): H 7.426 7.426 7.731 -0.305 RESID 115 (P): HA 4.725 4.725 4.900 -0.175 RESID 115 (P): CA 62.352 62.352 63.129 -0.777 RESID 115 (P): CB 30.706 30.706 30.949 -0.243 RESID 116 (I): N 130.464 130.464 122.812 7.652 RESID 116 (I): HA 4.785 4.785 4.741 0.044 RESID 116 (I): C 172.992 172.992 174.482 -1.490 RESID 116 (I): CA 56.976 56.976 58.667 -1.691 RESID 116 (I): CB 41.420 41.420 41.019 0.401 RESID 116 (I): H 7.830 7.830 8.416 -0.587 RESID 117 (L): N 128.504 128.504 129.479 -0.975 RESID 117 (L): HA 5.307 5.307 4.915 0.392 RESID 117 (L): C 174.488 174.488 174.933 -0.445 RESID 117 (L): CA 52.062 52.062 53.075 -1.014 RESID 117 (L): CB 45.447 45.447 43.971 1.476 RESID 117 (L): H 8.838 8.838 9.108 -0.270 RESID 118 (T): N 125.436 125.436 123.766 1.670 RESID 118 (T): HA 5.417 5.417 4.801 0.616 RESID 118 (T): C 173.169 173.169 172.570 0.599 RESID 118 (T): CA 60.596 60.596 62.126 -1.530 RESID 118 (T): CB 68.558 68.558 70.266 -1.708 RESID 118 (T): H 8.938 8.938 9.119 -0.181 RESID 119 (L): N 128.310 128.310 129.888 -1.578 RESID 119 (L): HA 5.103 5.103 4.886 0.217 RESID 119 (L): C 174.404 174.404 174.653 -0.249 RESID 119 (L): CA 52.439 52.439 53.314 -0.875 RESID 119 (L): CB 44.373 44.373 44.708 -0.335 RESID 119 (L): H 9.280 9.280 9.115 0.165 RESID 120 (T): N 117.635 117.635 120.222 -2.587 RESID 120 (T): HA 5.590 5.590 5.523 0.067 RESID 120 (T): C 172.735 172.735 174.247 -1.512 RESID 120 (T): CA 57.360 57.360 59.815 -2.455 RESID 120 (T): CB 70.136 70.136 69.773 0.363 RESID 120 (T): H 8.640 8.640 9.250 -0.610 RESID 121 (T): N 116.149 116.149 118.249 -2.100 RESID 121 (T): HA 4.766 4.766 5.642 -0.876 RESID 121 (T): C 174.145 174.145 173.420 0.725 RESID 121 (T): CA 59.550 59.550 60.082 -0.532 RESID 121 (T): CB 71.701 71.701 72.874 -1.173 RESID 121 (T): H 8.374 8.374 9.073 -0.699 RESID 123 (Y): N 121.847 121.847 120.912 0.935 RESID 123 (Y): H 7.461 7.461 7.811 -0.350 RESID 125 (F): N 120.754 120.754 115.229 5.525 RESID 125 (F): HA 4.420 4.420 4.304 0.116 RESID 125 (F): C 176.083 176.083 176.491 -0.408 RESID 125 (F): CA 58.918 58.918 60.056 -1.139 RESID 125 (F): CB 38.624 38.624 38.102 0.522 RESID 125 (F): H 7.334 7.334 8.550 -1.216 RESID 126 (D): N 114.938 114.938 119.618 -4.680 RESID 126 (D): HA 4.548 4.548 4.085 0.463 RESID 126 (D): C 175.285 175.285 175.491 -0.206 RESID 126 (D): CA 51.974 51.974 55.858 -3.884 RESID 126 (D): CB 39.454 39.454 40.254 -0.800 RESID 126 (D): H 8.179 8.179 7.204 0.975 RESID 127 (Y): N 121.170 121.170 119.393 1.777 RESID 127 (Y): HA 3.947 3.947 4.532 -0.585 RESID 127 (Y): C 175.022 175.022 174.367 0.655 RESID 127 (Y): CA 58.734 58.734 57.619 1.115 RESID 127 (Y): CB 39.330 39.330 39.858 -0.527 RESID 127 (Y): H 7.196 7.196 7.262 -0.066 RESID 128 (I): N 127.293 127.293 126.405 0.888 RESID 128 (I): HA 4.081 4.081 4.300 -0.219 RESID 128 (I): C 174.579 174.579 176.434 -1.855 RESID 128 (I): CA 60.165 60.165 60.007 0.158 RESID 128 (I): CB 37.120 37.120 37.659 -0.539 RESID 128 (I): H 7.634 7.634 8.086 -0.452 RESID 129 (G): N 114.862 114.862 117.374 -2.512 RESID 129 (G): C 172.992 172.992 173.651 -0.659 RESID 129 (G): CA 43.458 43.458 45.012 -1.554 RESID 129 (G): H 8.150 8.150 8.836 -0.686 RESID 130 (D): N 122.165 122.165 125.623 -3.458 RESID 130 (D): HA 4.639 4.639 4.908 -0.269 RESID 130 (D): C 174.579 174.579 174.806 -0.227 RESID 130 (D): CA 53.344 53.344 53.232 0.112 RESID 130 (D): CB 39.979 39.979 41.214 -1.235 RESID 130 (D): H 8.541 8.541 8.622 -0.081 RESID 131 (A): N 129.087 129.087 126.115 2.972 RESID 131 (A): HA 3.673 3.673 3.031 0.642 RESID 131 (A): C 176.791 176.791 176.152 0.639 RESID 131 (A): CA 50.186 50.186 50.328 -0.142 RESID 131 (A): CB 17.692 17.692 17.765 -0.073 RESID 131 (A): H 8.280 8.280 8.018 0.262 RESID 133 (D): N 117.477 117.477 114.999 2.478 RESID 133 (D): HA 5.512 5.512 4.779 0.733 RESID 133 (D): C 175.988 175.988 174.522 1.466 RESID 133 (D): CA 53.067 53.067 51.609 1.458 RESID 133 (D): CB 45.102 45.102 42.703 2.399 RESID 133 (D): H 7.355 7.355 7.577 -0.222 RESID 134 (R): N 120.986 120.986 119.240 1.746 RESID 134 (R): HA 4.871 4.871 4.369 0.502 RESID 134 (R): C 172.288 172.288 174.955 -2.667 RESID 134 (R): CA 53.958 53.958 54.524 -0.566 RESID 134 (R): CB 33.787 33.787 32.023 1.764 RESID 134 (R): H 9.308 9.308 8.864 0.444 RESID 135 (Y): N 127.342 127.342 124.274 3.068 RESID 135 (Y): HA 4.037 4.037 4.361 -0.324 RESID 135 (Y): C 173.811 173.811 174.263 -0.452 RESID 135 (Y): CA 57.419 57.419 58.849 -1.430 RESID 135 (Y): CB 40.515 40.515 39.681 0.834 RESID 135 (Y): H 8.867 8.867 8.957 -0.090 RESID 136 (I): N 128.458 128.458 127.019 1.439 RESID 136 (I): HA 4.133 4.133 4.385 -0.252 RESID 136 (I): C 173.610 173.610 173.780 -0.170 RESID 136 (I): CA 58.968 58.968 58.787 0.181 RESID 136 (I): CB 40.998 40.998 38.391 2.607 RESID 136 (I): H 8.569 8.569 8.406 0.163 RESID 137 (I): N 123.623 123.623 128.723 -5.100 RESID 137 (I): HA 4.330 4.330 4.038 0.292 RESID 137 (I): C 173.524 173.524 173.650 -0.126 RESID 137 (I): CA 59.873 59.873 59.647 0.227 RESID 137 (I): CB 40.767 40.767 39.582 1.185 RESID 137 (I): H 8.263 8.263 9.084 -0.821 RESID 138 (E): N 127.009 127.009 129.551 -2.542 RESID 138 (E): HA 5.219 5.219 4.595 0.624 RESID 138 (E): C 175.383 175.383 174.691 0.692 RESID 138 (E): CA 54.895 54.895 55.202 -0.307 RESID 138 (E): CB 33.904 33.904 32.283 1.621 RESID 138 (E): H 9.166 9.166 8.046 1.120 RESID 139 (A): N 132.785 132.785 128.296 4.489 RESID 139 (A): HA 5.231 5.231 5.449 -0.218 RESID 139 (A): C 173.789 173.789 175.031 -1.242 RESID 139 (A): CA 50.197 50.197 50.730 -0.533 RESID 139 (A): CB 24.262 24.262 23.464 0.798 RESID 139 (A): H 10.313 10.313 8.888 1.425 RESID 140 (K): N 120.672 120.672 122.929 -2.257 RESID 140 (K): HA 5.062 5.062 5.029 0.033 RESID 140 (K): C 175.807 175.807 175.122 0.685 RESID 140 (K): CA 54.250 54.250 54.266 -0.016 RESID 140 (K): CB 34.937 34.937 36.843 -1.906 RESID 140 (K): H 8.507 8.507 8.677 -0.170 RESID 141 (L): N 126.557 126.557 127.260 -0.703 RESID 141 (L): HA 4.107 4.107 4.171 -0.064 RESID 141 (L): C 177.236 177.236 176.780 0.456 RESID 141 (L): CA 56.169 56.169 55.577 0.592 RESID 141 (L): CB 42.408 42.408 41.982 0.426 RESID 141 (L): H 7.560 7.560 8.407 -0.847 RESID 142 (T): N 119.454 119.454 120.667 -1.213 RESID 142 (T): HA 4.522 4.522 4.440 0.082 RESID 142 (T): C 175.187 175.187 174.710 0.477 RESID 142 (T): CA 60.915 60.915 61.556 -0.641 RESID 142 (T): CB 69.490 69.490 69.897 -0.407 RESID 142 (T): H 9.562 9.562 9.001 0.561 RESID 143 (G): N 109.946 109.946 109.701 0.245 RESID 143 (G): C 170.713 170.713 171.868 -1.155 RESID 143 (G): CA 45.254 45.254 44.596 0.658 RESID 143 (G): H 7.513 7.513 7.521 -0.009 RESID 144 (S): N 112.778 112.778 115.012 -2.234 RESID 144 (S): HA 5.059 5.059 5.084 -0.025 RESID 144 (S): C 173.178 173.178 172.371 0.807 RESID 144 (S): CA 56.393 56.393 56.715 -0.322 RESID 144 (S): CB 65.587 65.587 66.472 -0.885 RESID 144 (S): H 7.877 7.877 7.883 -0.006 RESID 145 (Y): N 119.351 119.351 119.681 -0.330 RESID 145 (Y): HA 4.755 4.755 4.721 0.034 RESID 145 (Y): C 174.580 174.580 174.551 0.029 RESID 145 (Y): CA 56.413 56.413 56.874 -0.461 RESID 145 (Y): CB 40.096 40.096 42.738 -2.642 RESID 145 (Y): H 8.374 8.374 9.069 -0.695 RESID 146 (S): N 117.533 117.533 117.272 0.261 RESID 146 (S): HA 4.564 4.564 4.718 -0.154 RESID 146 (S): CA 58.000 58.000 57.109 0.891 RESID 146 (S): CB 63.905 63.905 64.976 -1.071 RESID 146 (S): H 8.502 8.502 8.421 0.081 N HA C CA CB H RESID 8 (T): 1.829 0.028 -0.988 -2.342 0.202 0.154 RESID 9 (E): 3.484 -0.379 0.344 1.558 -2.703 0.145 RESID 10 (H): 0.194 0.249 -0.843 -2.652 1.041 -0.891 RESID 11 (K): -1.342 -0.235 -0.018 -0.498 -1.887 -0.282 RESID 12 (E): 2.128 -0.518 1.125 1.738 -1.575 0.134 RESID 13 (G): 1.363 ----- 0.731 -0.038 ----- 0.481 RESID 14 (E): 1.406 -0.331 0.316 1.801 -0.904 0.553 RESID 15 (K): -1.820 0.334 0.739 -0.581 -0.408 -0.063 RESID 16 (V): -3.094 0.351 -0.175 -1.496 1.568 0.931 RESID 17 (A): 1.357 0.130 -0.213 1.333 0.414 0.546 RESID 18 (M): -3.207 0.428 0.335 -0.892 -1.875 -0.106 RESID 19 (L): -1.154 0.157 -0.622 -1.048 -0.003 0.164 RESID 20 (N): 0.727 -0.199 0.532 -0.367 -1.102 0.502 RESID 21 (I): -1.009 -0.064 -0.485 0.247 -2.137 -0.758 RESID 22 (P): ----- -0.272 ----- 0.402 -0.311 ----- RESID 23 (K): -0.728 -0.185 -0.095 -0.002 1.042 0.797 RESID 24 (L): -5.022 -0.143 -0.442 -1.357 1.159 -0.953 RESID 25 (K): -1.029 -0.192 -0.253 -0.689 -0.490 0.639 RESID 26 (K): -4.440 0.158 -0.779 -1.118 1.472 -1.145 RESID 27 (K): 0.046 0.154 0.101 -1.262 -0.100 -0.276 RESID 28 (F): -4.006 0.071 0.413 -0.727 0.168 -0.218 RESID 29 (S): 0.660 0.471 -1.496 0.458 1.038 0.112 RESID 30 (I): -5.769 0.695 0.442 -1.613 0.805 -0.181 RESID 31 (Y): 1.516 0.430 -1.000 -0.407 0.136 0.899 RESID 32 (W): -1.648 0.183 -0.647 -1.857 -0.571 -0.146 RESID 33 (G): 6.352 ----- -0.020 0.249 ----- 0.196 RESID 34 (A): -4.796 -0.099 0.155 -1.349 -0.688 -0.299 RESID 35 (D): -5.038 -0.304 -0.309 -0.637 -1.339 -0.265 RESID 36 (D): -0.968 -0.127 0.883 1.208 -0.325 -0.067 RESID 37 (A): -1.952 -0.082 1.207 0.402 -0.335 0.362 RESID 38 (T): ----- -0.331 ----- 5.920 3.468 0.095 RESID 42 (G): -5.518 ----- ----- 1.817 ----- ----- RESID 43 (V): 1.242 -0.448 -1.289 -0.048 0.417 0.507 RESID 44 (G): -0.096 ----- 0.807 -2.186 ----- 0.901 RESID 45 (M): 5.514 -0.604 -0.103 0.446 -1.193 0.373 RESID 46 (F): 2.238 -0.681 1.273 1.174 0.617 0.605 RESID 47 (V): 2.752 0.011 -0.118 -0.060 0.505 0.524 RESID 48 (S): -3.182 0.155 -0.247 0.618 0.306 -0.245 RESID 49 (D): -1.452 -0.146 -2.120 0.330 -0.981 -0.033 RESID 50 (V): -3.145 -0.095 -1.832 -1.549 -1.416 0.322 RESID 51 (T): -5.307 0.762 -0.428 -3.540 1.909 -1.232 RESID 52 (T): -7.127 0.135 4.328 -1.278 1.302 -0.322 RESID 53 (T): -0.663 -0.359 2.791 2.745 -2.999 0.454 RESID 54 (P): ----- -0.511 ----- 1.822 -0.769 ----- RESID 55 (S): -10.621 0.110 2.339 0.683 -1.325 -1.037 RESID 56 (G): 0.890 ----- 1.680 -0.149 ----- 0.161 RESID 57 (G): -4.846 ----- -0.749 0.943 ----- -1.134 RESID 58 (G): -0.381 ----- 0.293 -0.911 ----- -0.304 RESID 59 (H): 5.958 0.406 0.556 -2.210 -0.127 0.843 RESID 60 (T): 2.286 -0.243 -1.131 -0.821 0.021 0.652 RESID 61 (V): -1.131 -0.083 -0.699 -0.992 -0.266 -0.242 RESID 62 (L): -2.995 0.293 0.049 -2.039 -1.831 -0.157 RESID 63 (S): 0.267 -0.420 1.087 -1.532 -1.614 0.225 RESID 64 (G): 2.302 ----- 1.454 0.420 ----- 0.745 RESID 74 (G): ----- ----- -2.076 -0.612 ----- ----- RESID 75 (Q): -3.141 -0.067 0.238 -1.355 0.029 -0.122 RESID 76 (L): 0.988 -0.188 0.466 -0.078 0.080 -0.218 RESID 77 (K): 2.089 0.184 -0.634 -2.751 2.598 1.890 RESID 78 (E): -2.179 -0.784 0.491 1.057 -1.418 -0.023 RESID 79 (K): -1.052 -0.569 -0.022 3.231 -2.388 1.005 RESID 80 (D): -1.232 0.288 0.541 0.448 -0.341 0.401 RESID 81 (T): -2.748 0.484 0.484 -0.497 0.825 -0.118 RESID 82 (L): -6.704 0.014 -1.071 -0.571 3.002 -0.074 RESID 83 (V): -1.719 -0.132 -0.456 0.538 1.927 -0.671 RESID 84 (L): 0.755 0.193 -0.693 -0.040 2.813 0.574 RESID 85 (E): 1.119 -0.099 0.426 -0.607 -0.444 0.179 RESID 86 (Y): -1.783 0.047 -0.568 -0.201 -0.534 -0.260 RESID 87 (D): 1.704 -0.389 -3.888 -0.714 -0.133 -0.243 RESID 88 (N): -0.823 -0.139 -0.496 -0.269 -0.802 -0.240 RESID 89 (K): 0.073 -0.281 -0.979 -0.575 0.384 0.256 RESID 90 (T): -2.870 -0.556 -1.374 -0.155 -0.098 -0.777 RESID 91 (Y): -1.100 -0.061 -1.421 -0.593 1.004 -0.440 RESID 92 (T): -2.545 0.218 -0.740 -0.597 0.660 -0.557 RESID 93 (Y): -3.455 0.069 -0.014 -0.842 0.585 -0.269 RESID 94 (E): -0.219 -0.120 1.314 0.332 -0.265 -0.163 RESID 95 (I): 1.539 -0.459 -0.484 2.153 1.433 0.870 RESID 96 (Q): -0.946 0.409 -1.405 -2.067 1.049 1.474 RESID 97 (K): 1.844 0.042 -1.131 0.644 1.313 0.250 RESID 98 (I): 0.013 0.557 0.226 -0.201 2.658 -0.085 RESID 99 (W): 2.033 -0.330 -2.489 0.603 0.738 1.075 RESID 100 (I): -2.157 -0.108 0.943 -1.115 -0.904 -0.588 RESID 101 (T): 1.851 -0.031 -0.486 -1.900 -0.374 -0.101 RESID 102 (H): 0.047 0.719 0.384 -3.019 -0.129 -0.482 RESID 103 (A): -5.286 -0.416 0.962 0.906 -0.960 -0.543 RESID 104 (D): -2.723 -0.118 0.755 -0.094 -1.661 0.456 RESID 105 (D): -2.350 -0.598 0.347 1.503 -1.371 -0.730 RESID 106 (R): 2.316 0.267 -0.278 -2.849 0.017 0.581 RESID 107 (T): -1.615 0.093 -1.618 -2.844 0.903 0.461 RESID 108 (V): 1.441 -0.379 0.762 0.643 -0.773 -0.572 RESID 109 (I): 0.713 -0.936 -2.481 1.346 -3.170 -0.093 RESID 110 (I): -0.043 -0.010 -0.063 -1.294 3.484 -0.847 RESID 111 (K): 3.682 -0.041 0.575 1.315 -0.774 0.408 RESID 112 (K): -2.341 0.260 0.135 -2.300 1.343 -0.442 RESID 113 (E): -2.481 0.075 -1.415 -1.189 -1.215 -0.013 RESID 114 (E): -1.033 -0.004 -1.818 -0.407 -1.452 -0.305 RESID 115 (P): ----- -0.175 ----- -0.777 -0.243 ----- RESID 116 (I): 7.652 0.044 -1.490 -1.691 0.401 -0.587 RESID 117 (L): -0.975 0.392 -0.445 -1.014 1.476 -0.270 RESID 118 (T): 1.670 0.616 0.599 -1.530 -1.708 -0.181 RESID 119 (L): -1.578 0.217 -0.249 -0.875 -0.335 0.165 RESID 120 (T): -2.587 0.067 -1.512 -2.455 0.363 -0.610 RESID 121 (T): -2.100 -0.876 0.725 -0.532 -1.173 -0.699 RESID 123 (Y): 0.935 ----- ----- ----- ----- -0.350 RESID 125 (F): 5.525 0.116 -0.408 -1.139 0.522 -1.216 RESID 126 (D): -4.680 0.463 -0.206 -3.884 -0.800 0.975 RESID 127 (Y): 1.777 -0.585 0.655 1.115 -0.527 -0.066 RESID 128 (I): 0.888 -0.219 -1.855 0.158 -0.539 -0.452 RESID 129 (G): -2.512 ----- -0.659 -1.554 ----- -0.686 RESID 130 (D): -3.458 -0.269 -0.227 0.112 -1.235 -0.081 RESID 131 (A): 2.972 0.642 0.639 -0.142 -0.073 0.262 RESID 133 (D): 2.478 0.733 1.466 1.458 2.399 -0.222 RESID 134 (R): 1.746 0.502 -2.667 -0.566 1.764 0.444 RESID 135 (Y): 3.068 -0.324 -0.452 -1.430 0.834 -0.090 RESID 136 (I): 1.439 -0.252 -0.170 0.181 2.607 0.163 RESID 137 (I): -5.100 0.292 -0.126 0.227 1.185 -0.821 RESID 138 (E): -2.542 0.624 0.692 -0.307 1.621 1.120 RESID 139 (A): 4.489 -0.218 -1.242 -0.533 0.798 1.425 RESID 140 (K): -2.257 0.033 0.685 -0.016 -1.906 -0.170 RESID 141 (L): -0.703 -0.064 0.456 0.592 0.426 -0.847 RESID 142 (T): -1.213 0.082 0.477 -0.641 -0.407 0.561 RESID 143 (G): 0.245 ----- -1.155 0.658 ----- -0.009 RESID 144 (S): -2.234 -0.025 0.807 -0.322 -0.885 -0.006 RESID 145 (Y): -0.330 0.034 0.029 -0.461 -2.642 -0.695 RESID 146 (S): 0.261 -0.154 ----- 0.891 -1.071 0.081 DATA CS_STAT_INFO N RMS: 3.002 ppm Count: 120 Average Difference: 0.658 +/- 2.941 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 134 Average Difference: 0.025 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 1.128 ppm Count: 117 Average Difference: 0.152 +/- 1.122 ppm DATA CS_STAT_INFO CA RMS: 1.432 ppm Count: 124 Average Difference: 0.335 +/- 1.398 ppm DATA CS_STAT_INFO CB RMS: 1.359 ppm Count: 113 Average Difference: 0.023 +/- 1.365 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 120 Average Difference: -0.001 +/- 0.593 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 7 (Q): N 122.485 122.485 125.545 -3.060 RESID 7 (Q): CA 55.218 55.218 55.290 -0.072 RESID 7 (Q): CB 28.842 28.842 30.327 -1.485 RESID 7 (Q): H 8.175 8.175 8.249 -0.074 RESID 8 (T): N 115.244 115.244 109.267 5.977 RESID 8 (T): HA 4.189 4.189 3.777 0.412 RESID 8 (T): C 173.961 173.961 173.862 0.099 RESID 8 (T): CA 61.486 61.486 63.752 -2.266 RESID 8 (T): CB 69.316 69.316 68.237 1.079 RESID 8 (T): H 8.027 8.027 8.308 -0.281 RESID 9 (E): N 123.496 123.496 121.160 2.336 RESID 9 (E): HA 4.060 4.060 4.324 -0.264 RESID 9 (E): C 175.555 175.555 176.918 -1.363 RESID 9 (E): CA 55.868 55.868 55.161 0.707 RESID 9 (E): CB 29.611 29.611 30.895 -1.284 RESID 9 (E): H 8.225 8.225 7.798 0.427 RESID 10 (H): N 119.084 119.084 120.115 -1.031 RESID 10 (H): HA 4.384 4.384 4.323 0.061 RESID 10 (H): C 173.742 173.742 174.788 -1.046 RESID 10 (H): CA 53.932 53.932 56.495 -2.563 RESID 10 (H): CB 28.922 28.922 27.749 1.173 RESID 10 (H): H 7.357 7.357 8.566 -1.209 RESID 11 (K): N 121.509 121.509 121.796 -0.287 RESID 11 (K): HA 4.469 4.469 4.443 0.026 RESID 11 (K): C 176.210 176.210 176.289 -0.079 RESID 11 (K): CA 54.245 54.245 55.752 -1.507 RESID 11 (K): CB 33.548 33.548 33.382 0.166 RESID 11 (K): H 8.409 8.409 7.943 0.466 RESID 12 (E): N 123.025 123.025 123.157 -0.132 RESID 12 (E): HA 4.240 4.240 4.096 0.144 RESID 12 (E): C 178.023 178.023 177.245 0.778 RESID 12 (E): CA 58.350 58.350 58.352 -0.002 RESID 12 (E): CB 29.254 29.254 29.669 -0.415 RESID 12 (E): H 8.929 8.929 8.717 0.212 RESID 13 (G): N 113.216 113.216 113.139 0.077 RESID 13 (G): C 174.141 174.141 173.941 0.200 RESID 13 (G): CA 45.243 45.243 45.322 -0.079 RESID 13 (G): H 9.714 9.714 9.406 0.308 RESID 14 (E): N 120.782 120.782 119.924 0.858 RESID 14 (E): HA 4.472 4.472 4.318 0.154 RESID 14 (E): C 176.436 176.436 175.126 1.310 RESID 14 (E): CA 55.641 55.641 53.675 1.966 RESID 14 (E): CB 30.989 30.989 32.256 -1.267 RESID 14 (E): H 8.289 8.289 7.661 0.628 RESID 15 (K): N 125.126 125.126 124.084 1.042 RESID 15 (K): HA 4.100 4.100 3.644 0.456 RESID 15 (K): C 176.970 176.970 176.670 0.300 RESID 15 (K): CA 57.098 57.098 56.941 0.156 RESID 15 (K): CB 31.680 31.680 31.353 0.327 RESID 15 (K): H 8.978 8.978 8.092 0.886 RESID 16 (V): N 119.214 119.214 120.074 -0.860 RESID 16 (V): HA 4.572 4.572 4.244 0.328 RESID 16 (V): C 174.148 174.148 174.974 -0.826 RESID 16 (V): CA 60.141 60.141 62.038 -1.897 RESID 16 (V): CB 34.881 34.881 33.417 1.464 RESID 16 (V): H 8.976 8.976 8.028 0.948 RESID 17 (A): N 121.368 121.368 120.354 1.014 RESID 17 (A): HA 5.186 5.186 5.125 0.061 RESID 17 (A): C 174.664 174.664 175.054 -0.390 RESID 17 (A): CA 51.098 51.098 49.907 1.191 RESID 17 (A): CB 22.853 22.853 22.507 0.346 RESID 17 (A): H 8.069 8.069 7.644 0.425 RESID 18 (M): N 116.475 116.475 119.493 -3.018 RESID 18 (M): HA 5.303 5.303 5.235 0.068 RESID 18 (M): C 174.413 174.413 173.895 0.518 RESID 18 (M): CA 53.607 53.607 54.379 -0.772 RESID 18 (M): CB 35.038 35.038 37.397 -2.359 RESID 18 (M): H 8.142 8.142 8.432 -0.290 RESID 19 (L): N 126.244 126.244 126.421 -0.177 RESID 19 (L): HA 5.268 5.268 5.268 -0.000 RESID 19 (L): C 173.617 173.617 174.253 -0.636 RESID 19 (L): CA 52.851 52.851 53.426 -0.575 RESID 19 (L): CB 44.705 44.705 44.873 -0.168 RESID 19 (L): H 9.369 9.369 9.487 -0.118 RESID 20 (N): N 126.596 126.596 125.759 0.837 RESID 20 (N): HA 5.340 5.340 5.460 -0.120 RESID 20 (N): C 174.316 174.316 173.751 0.565 RESID 20 (N): CA 51.344 51.344 52.260 -0.915 RESID 20 (N): CB 40.972 40.972 42.399 -1.427 RESID 20 (N): H 10.032 10.032 9.378 0.654 RESID 21 (I): N 123.799 123.799 126.143 -2.344 RESID 21 (I): HA 4.829 4.829 4.866 -0.037 RESID 21 (I): C 174.409 174.409 175.048 -0.639 RESID 21 (I): CA 58.243 58.243 58.302 -0.059 RESID 21 (I): CB 37.477 37.477 39.085 -1.608 RESID 21 (I): H 8.614 8.614 9.254 -0.640 RESID 22 (P): HA 4.178 4.178 4.336 -0.158 RESID 22 (P): CA 65.629 65.629 65.291 0.338 RESID 22 (P): CB 31.806 31.806 32.000 -0.194 RESID 23 (K): N 118.170 118.170 118.810 -0.640 RESID 23 (K): HA 3.943 3.943 4.085 -0.142 RESID 23 (K): C 177.231 177.231 177.204 0.027 RESID 23 (K): CA 58.643 58.643 58.384 0.259 RESID 23 (K): CB 33.171 33.171 32.095 1.076 RESID 23 (K): H 9.365 9.365 8.464 0.901 RESID 24 (L): N 111.984 111.984 116.829 -4.845 RESID 24 (L): HA 4.319 4.319 4.501 -0.182 RESID 24 (L): C 175.562 175.562 176.123 -0.561 RESID 24 (L): CA 52.965 52.965 54.609 -1.644 RESID 24 (L): CB 42.473 42.473 41.318 1.155 RESID 24 (L): H 6.919 6.919 7.977 -1.058 RESID 25 (K): N 115.814 115.814 116.272 -0.458 RESID 25 (K): HA 3.849 3.849 4.021 -0.172 RESID 25 (K): C 175.297 175.297 175.495 -0.198 RESID 25 (K): CA 56.598 56.598 57.314 -0.716 RESID 25 (K): CB 28.918 28.918 29.670 -0.752 RESID 25 (K): H 7.912 7.912 7.919 -0.007 RESID 26 (K): N 115.145 115.145 118.950 -3.805 RESID 26 (K): HA 4.559 4.559 4.301 0.258 RESID 26 (K): C 173.961 173.961 174.778 -0.817 RESID 26 (K): CA 53.788 53.788 55.111 -1.323 RESID 26 (K): CB 37.483 37.483 35.761 1.722 RESID 26 (K): H 6.765 6.765 7.802 -1.037 RESID 27 (K): N 119.758 119.758 119.431 0.327 RESID 27 (K): HA 5.452 5.452 5.302 0.150 RESID 27 (K): C 175.482 175.482 175.041 0.441 RESID 27 (K): CA 53.883 53.883 54.670 -0.787 RESID 27 (K): CB 35.855 35.855 35.725 0.130 RESID 27 (K): H 7.885 7.885 7.775 0.110 RESID 28 (F): N 119.077 119.077 120.151 -1.074 RESID 28 (F): HA 4.871 4.871 4.833 0.038 RESID 28 (F): C 175.477 175.477 174.382 1.095 RESID 28 (F): CA 56.100 56.100 56.992 -0.892 RESID 28 (F): CB 42.734 42.734 43.983 -1.249 RESID 28 (F): H 9.397 9.397 9.273 0.124 RESID 29 (S): N 121.189 121.189 118.012 3.177 RESID 29 (S): HA 4.848 4.848 4.812 0.036 RESID 29 (S): C 172.010 172.010 173.572 -1.562 RESID 29 (S): CA 59.961 59.961 58.153 1.808 RESID 29 (S): CB 64.433 64.433 64.004 0.429 RESID 29 (S): H 9.010 9.010 8.724 0.286 RESID 30 (I): N 120.881 120.881 127.185 -6.304 RESID 30 (I): HA 4.942 4.942 4.188 0.754 RESID 30 (I): C 174.874 174.874 174.840 0.034 RESID 30 (I): CA 57.775 57.775 60.681 -2.906 RESID 30 (I): CB 38.001 38.001 38.392 -0.391 RESID 30 (I): H 8.084 8.084 8.810 -0.726 RESID 31 (Y): N 127.573 127.573 127.635 -0.062 RESID 31 (Y): HA 5.299 5.299 4.985 0.314 RESID 31 (Y): C 174.806 174.806 175.823 -1.017 RESID 31 (Y): CA 56.120 56.120 55.831 0.289 RESID 31 (Y): CB 41.139 41.139 40.156 0.983 RESID 31 (Y): H 9.174 9.174 8.434 0.740 RESID 32 (W): N 121.993 121.993 125.088 -3.095 RESID 32 (W): HA 4.583 4.583 4.462 0.121 RESID 32 (W): C 175.194 175.194 175.945 -0.751 RESID 32 (W): CA 57.396 57.396 59.006 -1.610 RESID 32 (W): CB 29.670 29.670 30.680 -1.010 RESID 32 (W): H 9.007 9.007 9.100 -0.093 RESID 33 (G): N 120.470 120.470 113.264 7.206 RESID 33 (G): C 171.936 171.936 171.641 0.295 RESID 33 (G): CA 44.532 44.532 44.191 0.342 RESID 33 (G): H 7.758 7.758 7.443 0.315 RESID 34 (A): N 120.239 120.239 122.924 -2.685 RESID 34 (A): HA 4.447 4.447 4.430 0.017 RESID 34 (A): C 176.174 176.174 175.856 0.318 RESID 34 (A): CA 49.913 49.913 51.453 -1.540 RESID 34 (A): CB 18.955 18.955 20.929 -1.974 RESID 34 (A): H 7.883 7.883 7.939 -0.056 RESID 35 (D): N 118.828 118.828 125.259 -6.431 RESID 35 (D): HA 4.450 4.450 4.640 -0.190 RESID 35 (D): C 175.990 175.990 176.429 -0.439 RESID 35 (D): CA 53.030 53.030 53.599 -0.569 RESID 35 (D): CB 41.508 41.508 41.622 -0.114 RESID 35 (D): H 7.944 7.944 8.321 -0.377 RESID 36 (D): N 121.051 121.051 125.259 -4.208 RESID 36 (D): HA 4.335 4.335 4.584 -0.249 RESID 36 (D): C 177.296 177.296 176.775 0.521 RESID 36 (D): CA 55.183 55.183 55.716 -0.533 RESID 36 (D): CB 39.837 39.837 40.777 -0.940 RESID 36 (D): H 8.509 8.509 8.714 -0.205 RESID 37 (A): N 119.568 119.568 122.036 -2.468 RESID 37 (A): HA 4.060 4.060 4.186 -0.126 RESID 37 (A): C 179.598 179.598 178.049 1.549 RESID 37 (A): CA 53.967 53.967 53.669 0.298 RESID 37 (A): CB 18.009 18.009 19.247 -1.238 RESID 37 (A): H 8.169 8.169 7.873 0.296 RESID 38 (T): HA 3.850 3.850 4.425 -0.575 RESID 38 (T): CA 68.437 68.437 61.203 7.234 RESID 38 (T): CB 72.916 72.916 69.631 3.285 RESID 38 (T): H 7.621 7.621 7.447 0.174 RESID 42 (G): N 106.310 106.310 109.962 -3.652 RESID 42 (G): CA 46.480 46.480 45.222 1.258 RESID 43 (V): N 121.961 121.961 123.700 -1.739 RESID 43 (V): HA 4.481 4.481 4.571 -0.090 RESID 43 (V): C 174.308 174.308 175.657 -1.349 RESID 43 (V): CA 61.079 61.079 61.311 -0.232 RESID 43 (V): CB 32.911 32.911 29.617 3.293 RESID 43 (V): H 8.247 8.247 7.548 0.699 RESID 44 (G): N 114.325 114.325 115.214 -0.889 RESID 44 (G): C 172.465 172.465 171.965 0.500 RESID 44 (G): CA 43.458 43.458 44.060 -0.603 RESID 44 (G): H 9.063 9.063 8.167 0.896 RESID 45 (M): N 125.031 125.031 121.369 3.662 RESID 45 (M): HA 4.742 4.742 5.412 -0.670 RESID 45 (M): C 173.873 173.873 174.350 -0.477 RESID 45 (M): CA 54.084 54.084 51.572 2.512 RESID 45 (M): CB 34.548 34.548 34.954 -0.406 RESID 45 (M): H 8.966 8.966 8.908 0.058 RESID 46 (F): N 127.637 127.637 127.204 0.433 RESID 46 (F): HA 3.611 3.611 4.285 -0.674 RESID 46 (F): C 175.023 175.023 174.783 0.240 RESID 46 (F): CA 59.286 59.286 58.918 0.368 RESID 46 (F): CB 40.644 40.644 39.777 0.867 RESID 46 (F): H 8.790 8.790 8.167 0.623 RESID 47 (V): N 130.695 130.695 127.862 2.833 RESID 47 (V): HA 3.663 3.663 4.326 -0.663 RESID 47 (V): C 174.235 174.235 174.261 -0.026 RESID 47 (V): CA 61.455 61.455 60.893 0.562 RESID 47 (V): CB 32.002 32.002 32.365 -0.363 RESID 47 (V): H 7.942 7.942 7.848 0.094 RESID 48 (S): N 120.391 120.391 123.118 -2.727 RESID 48 (S): HA 4.626 4.626 4.897 -0.271 RESID 48 (S): C 173.167 173.167 172.871 0.296 RESID 48 (S): CA 57.384 57.384 57.418 -0.034 RESID 48 (S): CB 65.720 65.720 65.654 0.066 RESID 48 (S): H 7.971 7.971 8.831 -0.860 RESID 49 (D): N 117.498 117.498 119.999 -2.501 RESID 49 (D): HA 4.603 4.603 4.554 0.049 RESID 49 (D): C 174.539 174.539 177.001 -2.462 RESID 49 (D): CA 55.222 55.222 56.054 -0.832 RESID 49 (D): CB 40.206 40.206 41.119 -0.913 RESID 49 (D): H 8.701 8.701 8.816 -0.115 RESID 50 (V): N 109.465 109.465 108.738 0.727 RESID 50 (V): HA 4.455 4.455 4.399 0.056 RESID 50 (V): C 174.487 174.487 176.096 -1.609 RESID 50 (V): CA 60.840 60.840 61.843 -1.003 RESID 50 (V): CB 32.067 32.067 33.038 -0.971 RESID 50 (V): H 7.770 7.770 7.376 0.394 RESID 51 (T): N 110.572 110.572 114.610 -4.038 RESID 51 (T): HA 5.293 5.293 4.302 0.991 RESID 51 (T): C 174.591 174.591 174.461 0.130 RESID 51 (T): CA 58.487 58.487 61.941 -3.454 RESID 51 (T): CB 71.674 71.674 69.674 2.000 RESID 51 (T): H 7.095 7.095 7.736 -0.641 RESID 52 (T): N 109.706 109.706 118.246 -8.540 RESID 52 (T): HA 4.988 4.988 4.924 0.064 RESID 52 (T): C 177.060 177.060 172.968 4.092 RESID 52 (T): CA 59.777 59.777 60.155 -0.378 RESID 52 (T): CB 72.911 72.911 71.476 1.435 RESID 52 (T): H 8.836 8.836 8.968 -0.132 RESID 53 (T): N 113.970 113.970 115.422 -1.452 RESID 53 (T): HA 4.601 4.601 4.718 -0.117 RESID 53 (T): C 176.085 176.085 173.239 2.846 RESID 53 (T): CA 60.920 60.920 59.110 1.810 RESID 53 (T): CB 67.192 67.192 69.808 -2.616 RESID 53 (T): H 8.857 8.857 8.348 0.509 RESID 54 (P): HA 4.023 4.023 4.538 -0.515 RESID 54 (P): CA 64.658 64.658 62.734 1.924 RESID 54 (P): CB 29.665 29.665 30.479 -0.814 RESID 55 (S): N 105.932 105.932 116.685 -10.753 RESID 55 (S): HA 4.448 4.448 4.137 0.311 RESID 55 (S): C 176.253 176.253 173.746 2.507 RESID 55 (S): CA 58.086 58.086 57.343 0.743 RESID 55 (S): CB 62.950 62.950 64.331 -1.381 RESID 55 (S): H 6.879 6.879 7.869 -0.990 RESID 56 (G): N 109.826 109.826 109.063 0.763 RESID 56 (G): C 175.832 175.832 174.242 1.590 RESID 56 (G): CA 45.213 45.213 45.406 -0.193 RESID 56 (G): H 7.733 7.733 7.351 0.382 RESID 57 (G): N 105.805 105.805 110.675 -4.870 RESID 57 (G): C 172.905 172.905 173.463 -0.558 RESID 57 (G): CA 46.480 46.480 45.553 0.927 RESID 57 (G): H 7.481 7.481 8.636 -1.155 RESID 58 (G): N 109.086 109.086 109.101 -0.015 RESID 58 (G): C 172.807 172.807 172.496 0.311 RESID 58 (G): CA 43.642 43.642 44.265 -0.623 RESID 58 (G): H 7.549 7.549 7.780 -0.231 RESID 59 (H): N 127.776 127.776 121.916 5.860 RESID 59 (H): HA 5.162 5.162 4.954 0.208 RESID 59 (H): C 174.930 174.930 174.366 0.564 RESID 59 (H): CA 52.820 52.820 55.133 -2.313 RESID 59 (H): CB 30.250 30.250 30.343 -0.093 RESID 59 (H): H 9.517 9.517 8.755 0.762 RESID 60 (T): N 127.768 127.768 124.376 3.392 RESID 60 (T): HA 4.870 4.870 5.168 -0.298 RESID 60 (T): C 171.847 171.847 173.021 -1.174 RESID 60 (T): CA 61.358 61.358 61.610 -0.252 RESID 60 (T): CB 69.821 69.821 70.403 -0.582 RESID 60 (T): H 9.769 9.769 9.317 0.452 RESID 61 (V): N 126.493 126.493 127.855 -1.362 RESID 61 (V): HA 4.641 4.641 4.989 -0.348 RESID 61 (V): C 173.794 173.794 174.656 -0.862 RESID 61 (V): CA 59.808 59.808 61.078 -1.270 RESID 61 (V): CB 33.334 33.334 34.184 -0.850 RESID 61 (V): H 8.534 8.534 8.194 0.340 RESID 62 (L): N 126.342 126.342 128.044 -1.702 RESID 62 (L): HA 5.345 5.345 5.058 0.287 RESID 62 (L): C 175.554 175.554 175.174 0.380 RESID 62 (L): CA 51.143 51.143 53.357 -2.214 RESID 62 (L): CB 43.344 43.344 44.928 -1.584 RESID 62 (L): H 9.284 9.284 9.529 -0.245 RESID 63 (S): N 116.370 116.370 118.415 -2.045 RESID 63 (S): HA 5.328 5.328 5.749 -0.421 RESID 63 (S): C 174.576 174.576 173.328 1.248 RESID 63 (S): CA 54.893 54.893 56.332 -1.439 RESID 63 (S): CB 64.901 64.901 65.409 -0.508 RESID 63 (S): H 9.117 9.117 8.703 0.414 RESID 64 (G): N 111.783 111.783 113.263 -1.480 RESID 64 (G): C 173.058 173.058 171.952 1.106 RESID 64 (G): CA 45.547 45.547 44.215 1.333 RESID 64 (G): H 8.723 8.723 8.770 -0.047 RESID 74 (G): C 173.703 173.703 175.601 -1.898 RESID 74 (G): CA 45.507 45.507 47.162 -1.655 RESID 75 (Q): N 116.093 116.093 115.274 0.819 RESID 75 (Q): HA 4.229 4.229 4.788 -0.559 RESID 75 (Q): C 177.319 177.319 176.927 0.392 RESID 75 (Q): CA 56.016 56.016 55.434 0.582 RESID 75 (Q): CB 29.310 29.310 32.045 -2.735 RESID 75 (Q): H 7.598 7.598 7.644 -0.046 RESID 76 (L): N 117.894 117.894 121.903 -4.009 RESID 76 (L): HA 4.373 4.373 4.490 -0.117 RESID 76 (L): C 175.639 175.639 175.455 0.184 RESID 76 (L): CA 54.578 54.578 54.776 -0.198 RESID 76 (L): CB 41.720 41.720 39.823 1.897 RESID 76 (L): H 7.285 7.285 7.798 -0.513 RESID 77 (K): N 122.287 122.287 118.986 3.301 RESID 77 (K): HA 4.545 4.545 4.530 0.015 RESID 77 (K): C 175.553 175.553 175.751 -0.198 RESID 77 (K): CA 53.336 53.336 55.636 -2.300 RESID 77 (K): CB 36.380 36.380 34.829 1.551 RESID 77 (K): H 9.513 9.513 7.650 1.863 RESID 78 (E): N 118.949 118.949 121.971 -3.022 RESID 78 (E): HA 3.523 3.523 4.368 -0.845 RESID 78 (E): C 177.053 177.053 176.886 0.167 RESID 78 (E): CA 59.205 59.205 58.404 0.801 RESID 78 (E): CB 28.284 28.284 29.759 -1.475 RESID 78 (E): H 8.900 8.900 8.973 -0.073 RESID 79 (K): N 114.843 114.843 116.287 -1.444 RESID 79 (K): HA 3.751 3.751 4.174 -0.423 RESID 79 (K): C 176.434 176.434 176.837 -0.403 RESID 79 (K): CA 59.231 59.231 56.914 2.317 RESID 79 (K): CB 29.657 29.657 32.251 -2.594 RESID 79 (K): H 8.909 8.909 7.834 1.075 RESID 80 (D): N 119.664 119.664 121.324 -1.660 RESID 80 (D): HA 4.946 4.946 4.578 0.368 RESID 80 (D): C 175.886 175.886 175.198 0.688 RESID 80 (D): CA 55.661 55.661 55.241 0.420 RESID 80 (D): CB 41.782 41.782 41.979 -0.197 RESID 80 (D): H 8.052 8.052 7.534 0.518 RESID 81 (T): N 111.597 111.597 113.807 -2.210 RESID 81 (T): HA 5.321 5.321 5.144 0.177 RESID 81 (T): C 174.221 174.221 173.783 0.438 RESID 81 (T): CA 61.103 61.103 61.124 -0.021 RESID 81 (T): CB 71.264 71.264 71.207 0.057 RESID 81 (T): H 8.083 8.083 8.352 -0.269 RESID 82 (L): N 120.358 120.358 127.495 -7.137 RESID 82 (L): HA 4.836 4.836 4.699 0.137 RESID 82 (L): C 174.850 174.850 176.176 -1.326 RESID 82 (L): CA 53.721 53.721 54.269 -0.548 RESID 82 (L): CB 45.655 45.655 42.807 2.848 RESID 82 (L): H 8.684 8.684 8.970 -0.286 RESID 83 (V): N 121.834 121.834 125.775 -3.941 RESID 83 (V): HA 5.269 5.269 5.179 0.090 RESID 83 (V): C 174.766 174.766 175.174 -0.408 RESID 83 (V): CA 61.157 61.157 61.727 -0.570 RESID 83 (V): CB 34.923 34.923 33.254 1.669 RESID 83 (V): H 8.670 8.670 9.143 -0.473 RESID 84 (L): N 129.811 129.811 129.328 0.483 RESID 84 (L): HA 5.647 5.647 5.437 0.210 RESID 84 (L): C 175.644 175.644 176.222 -0.578 RESID 84 (L): CA 53.160 53.160 52.909 0.251 RESID 84 (L): CB 46.815 46.815 43.812 3.003 RESID 84 (L): H 10.025 10.025 9.606 0.419 RESID 85 (E): N 125.273 125.273 124.691 0.582 RESID 85 (E): HA 5.293 5.293 5.421 -0.128 RESID 85 (E): C 175.910 175.910 175.495 0.415 RESID 85 (E): CA 54.716 54.716 55.296 -0.580 RESID 85 (E): CB 30.904 30.904 31.164 -0.260 RESID 85 (E): H 9.117 9.117 9.242 -0.125 RESID 86 (Y): N 125.299 125.299 127.056 -1.757 RESID 86 (Y): HA 4.825 4.825 4.816 0.009 RESID 86 (Y): C 174.077 174.077 174.794 -0.717 RESID 86 (Y): CA 57.516 57.516 57.517 -0.000 RESID 86 (Y): CB 41.720 41.720 42.253 -0.533 RESID 86 (Y): H 9.056 9.056 9.427 -0.371 RESID 87 (D): N 131.006 131.006 129.304 1.702 RESID 87 (D): HA 3.921 3.921 4.265 -0.344 RESID 87 (D): C 171.773 171.773 175.370 -3.597 RESID 87 (D): CA 54.613 54.613 54.907 -0.294 RESID 87 (D): CB 39.659 39.659 40.535 -0.875 RESID 87 (D): H 9.071 9.071 9.277 -0.206 RESID 88 (N): N 109.843 109.843 111.352 -1.509 RESID 88 (N): HA 4.159 4.159 4.397 -0.238 RESID 88 (N): C 173.995 173.995 174.535 -0.540 RESID 88 (N): CA 54.528 54.528 55.071 -0.543 RESID 88 (N): CB 37.383 37.383 37.984 -0.601 RESID 88 (N): H 8.613 8.613 8.889 -0.276 RESID 89 (K): N 119.021 119.021 119.513 -0.492 RESID 89 (K): HA 4.714 4.714 4.790 -0.076 RESID 89 (K): C 174.644 174.644 175.740 -1.096 RESID 89 (K): CA 55.133 55.133 55.804 -0.671 RESID 89 (K): CB 36.460 36.460 35.341 1.119 RESID 89 (K): H 7.903 7.903 7.810 0.093 RESID 90 (T): N 117.141 117.141 119.661 -2.520 RESID 90 (T): HA 4.819 4.819 5.370 -0.551 RESID 90 (T): C 172.823 172.823 173.929 -1.106 RESID 90 (T): CA 61.745 61.745 60.950 0.795 RESID 90 (T): CB 69.709 69.709 69.613 0.096 RESID 90 (T): H 8.451 8.451 8.892 -0.441 RESID 91 (Y): N 127.333 127.333 127.173 0.160 RESID 91 (Y): HA 4.620 4.620 4.748 -0.128 RESID 91 (Y): C 174.313 174.313 175.561 -1.248 RESID 91 (Y): CA 56.764 56.764 56.937 -0.173 RESID 91 (Y): CB 41.054 41.054 40.580 0.474 RESID 91 (Y): H 9.552 9.552 9.932 -0.380 RESID 92 (T): N 117.709 117.709 120.742 -3.033 RESID 92 (T): HA 4.941 4.941 4.681 0.260 RESID 92 (T): C 172.464 172.464 173.436 -0.972 RESID 92 (T): CA 61.320 61.320 62.229 -0.909 RESID 92 (T): CB 69.546 69.546 68.890 0.656 RESID 92 (T): H 8.705 8.705 9.205 -0.500 RESID 93 (Y): N 122.946 122.946 126.513 -3.567 RESID 93 (Y): HA 5.431 5.431 5.393 0.038 RESID 93 (Y): C 174.846 174.846 175.325 -0.479 RESID 93 (Y): CA 55.804 55.804 56.828 -1.024 RESID 93 (Y): CB 42.627 42.627 42.559 0.068 RESID 93 (Y): H 9.381 9.381 9.425 -0.044 RESID 94 (E): N 121.240 121.240 121.272 -0.032 RESID 94 (E): HA 4.901 4.901 5.122 -0.221 RESID 94 (E): C 177.060 177.060 175.827 1.233 RESID 94 (E): CA 54.073 54.073 53.783 0.290 RESID 94 (E): CB 33.787 33.787 34.164 -0.377 RESID 94 (E): H 9.100 9.100 9.417 -0.317 RESID 95 (I): N 128.525 128.525 127.133 1.392 RESID 95 (I): HA 3.737 3.737 4.174 -0.437 RESID 95 (I): C 176.261 176.261 176.906 -0.645 RESID 95 (I): CA 64.664 64.664 62.265 2.399 RESID 95 (I): CB 37.472 37.472 35.922 1.550 RESID 95 (I): H 9.293 9.293 8.491 0.802 RESID 96 (Q): N 127.221 127.221 128.718 -1.497 RESID 96 (Q): HA 4.831 4.831 4.317 0.514 RESID 96 (Q): C 174.674 174.674 175.631 -0.957 RESID 96 (Q): CA 54.632 54.632 57.535 -2.903 RESID 96 (Q): CB 31.165 31.165 29.991 1.173 RESID 96 (Q): H 10.106 10.106 8.496 1.610 RESID 97 (K): N 120.717 120.717 117.790 2.927 RESID 97 (K): HA 4.658 4.658 4.589 0.069 RESID 97 (K): C 173.200 173.200 174.570 -1.370 RESID 97 (K): CA 56.528 56.528 55.559 0.968 RESID 97 (K): CB 36.462 36.462 34.855 1.607 RESID 97 (K): H 7.958 7.958 7.764 0.194 RESID 98 (I): N 125.089 125.089 124.886 0.203 RESID 98 (I): HA 5.221 5.221 4.733 0.488 RESID 98 (I): C 175.821 175.821 175.977 -0.156 RESID 98 (I): CA 60.078 60.078 60.403 -0.325 RESID 98 (I): CB 42.082 42.082 39.796 2.286 RESID 98 (I): H 8.458 8.458 8.493 -0.035 RESID 99 (W): N 129.003 129.003 126.741 2.262 RESID 99 (W): HA 4.661 4.661 4.897 -0.236 RESID 99 (W): C 170.353 170.353 172.717 -2.364 RESID 99 (W): CA 56.388 56.388 55.883 0.505 RESID 99 (W): CB 31.158 31.158 30.494 0.664 RESID 99 (W): H 9.291 9.291 8.288 1.003 RESID 100 (I): N 117.739 117.739 120.225 -2.486 RESID 100 (I): HA 4.616 4.616 4.907 -0.291 RESID 100 (I): C 176.258 176.258 175.421 0.837 RESID 100 (I): CA 58.973 58.973 59.975 -1.002 RESID 100 (I): CB 40.734 40.734 40.761 -0.028 RESID 100 (I): H 7.778 7.778 8.377 -0.599 RESID 101 (T): N 120.676 120.676 119.748 0.928 RESID 101 (T): HA 4.755 4.755 4.850 -0.095 RESID 101 (T): C 172.069 172.069 173.080 -1.011 RESID 101 (T): CA 57.557 57.557 59.082 -1.525 RESID 101 (T): CB 70.656 70.656 70.921 -0.265 RESID 101 (T): H 8.587 8.587 8.941 -0.354 RESID 102 (H): N 119.885 119.885 119.841 0.044 RESID 102 (H): HA 5.401 5.401 4.604 0.797 RESID 102 (H): C 176.781 176.781 176.627 0.154 RESID 102 (H): CA 54.482 54.482 57.511 -3.029 RESID 102 (H): CB 31.240 31.240 30.588 0.652 RESID 102 (H): H 8.194 8.194 8.761 -0.567 RESID 103 (A): N 121.632 121.632 126.528 -4.896 RESID 103 (A): HA 3.710 3.710 4.107 -0.397 RESID 103 (A): C 177.587 177.587 177.330 0.257 RESID 103 (A): CA 54.899 54.899 54.205 0.694 RESID 103 (A): CB 17.981 17.981 19.019 -1.038 RESID 103 (A): H 8.405 8.405 8.824 -0.419 RESID 104 (D): N 114.513 114.513 116.580 -2.067 RESID 104 (D): HA 4.603 4.603 4.662 -0.059 RESID 104 (D): C 175.283 175.283 175.345 -0.062 RESID 104 (D): CA 53.070 53.070 53.613 -0.543 RESID 104 (D): CB 40.034 40.034 41.099 -1.065 RESID 104 (D): H 8.314 8.314 7.996 0.318 RESID 105 (D): N 119.184 119.184 120.397 -1.213 RESID 105 (D): HA 4.170 4.170 4.763 -0.593 RESID 105 (D): C 177.674 177.674 177.099 0.575 RESID 105 (D): CA 54.268 54.268 52.895 1.373 RESID 105 (D): CB 39.846 39.846 41.338 -1.492 RESID 105 (D): H 7.043 7.043 7.615 -0.572 RESID 106 (R): N 127.998 127.998 127.059 0.939 RESID 106 (R): HA 4.368 4.368 4.058 0.310 RESID 106 (R): C 177.709 177.709 178.213 -0.504 RESID 106 (R): CA 55.888 55.888 58.392 -2.504 RESID 106 (R): CB 29.264 29.264 29.712 -0.448 RESID 106 (R): H 8.921 8.921 8.359 0.562 RESID 107 (T): N 111.880 111.880 114.919 -3.039 RESID 107 (T): HA 4.139 4.139 4.039 0.100 RESID 107 (T): C 173.548 173.548 175.192 -1.644 RESID 107 (T): CA 62.350 62.350 65.269 -2.919 RESID 107 (T): CB 68.935 68.935 68.162 0.773 RESID 107 (T): H 8.857 8.857 8.141 0.716 RESID 108 (V): N 118.971 118.971 115.917 3.054 RESID 108 (V): HA 3.942 3.942 4.349 -0.407 RESID 108 (V): C 176.853 176.853 175.286 1.567 RESID 108 (V): CA 63.878 63.878 63.608 0.270 RESID 108 (V): CB 32.470 32.470 33.046 -0.576 RESID 108 (V): H 6.811 6.811 7.654 -0.843 RESID 109 (I): N 120.334 120.334 117.837 2.497 RESID 109 (I): HA 3.438 3.438 4.145 -0.707 RESID 109 (I): C 173.191 173.191 175.480 -2.289 RESID 109 (I): CA 60.963 60.963 59.480 1.483 RESID 109 (I): CB 33.933 33.933 36.293 -2.360 RESID 109 (I): H 8.053 8.053 8.082 -0.029 RESID 110 (I): N 118.981 118.981 118.839 0.142 RESID 110 (I): HA 4.542 4.542 4.512 0.030 RESID 110 (I): C 174.405 174.405 174.391 0.014 RESID 110 (I): CA 57.932 57.932 58.784 -0.852 RESID 110 (I): CB 42.146 42.146 38.864 3.282 RESID 110 (I): H 6.877 6.877 7.616 -0.739 RESID 111 (K): N 123.307 123.307 119.703 3.604 RESID 111 (K): HA 4.609 4.609 4.616 -0.007 RESID 111 (K): C 176.528 176.528 175.854 0.674 RESID 111 (K): CA 56.695 56.695 55.382 1.313 RESID 111 (K): CB 33.092 33.092 33.633 -0.541 RESID 111 (K): H 8.492 8.492 8.157 0.335 RESID 112 (K): N 121.425 121.425 123.272 -1.847 RESID 112 (K): HA 4.706 4.706 4.464 0.242 RESID 112 (K): C 175.996 175.996 175.962 0.034 RESID 112 (K): CA 53.271 53.271 54.876 -1.605 RESID 112 (K): CB 36.089 36.089 34.469 1.620 RESID 112 (K): H 8.351 8.351 8.770 -0.419 RESID 113 (E): N 119.533 119.533 120.177 -0.644 RESID 113 (E): HA 4.372 4.372 4.382 -0.010 RESID 113 (E): C 174.477 174.477 175.635 -1.158 RESID 113 (E): CA 55.175 55.175 55.999 -0.825 RESID 113 (E): CB 29.097 29.097 29.889 -0.792 RESID 113 (E): H 8.815 8.815 8.691 0.124 RESID 114 (E): N 117.843 117.843 118.586 -0.743 RESID 114 (E): HA 4.701 4.701 4.711 -0.010 RESID 114 (E): C 172.378 172.378 173.871 -1.493 RESID 114 (E): CA 52.633 52.633 53.178 -0.545 RESID 114 (E): CB 30.487 30.487 30.273 0.214 RESID 114 (E): H 7.426 7.426 7.708 -0.282 RESID 115 (P): HA 4.725 4.725 5.028 -0.303 RESID 115 (P): CA 62.352 62.352 62.909 -0.557 RESID 115 (P): CB 30.706 30.706 31.325 -0.619 RESID 116 (I): N 130.464 130.464 124.324 6.140 RESID 116 (I): HA 4.785 4.785 4.841 -0.056 RESID 116 (I): C 172.992 172.992 174.320 -1.328 RESID 116 (I): CA 56.976 56.976 58.947 -1.971 RESID 116 (I): CB 41.420 41.420 41.471 -0.051 RESID 116 (I): H 7.830 7.830 8.411 -0.581 RESID 117 (L): N 128.504 128.504 129.705 -1.201 RESID 117 (L): HA 5.307 5.307 5.131 0.176 RESID 117 (L): C 174.488 174.488 175.151 -0.663 RESID 117 (L): CA 52.062 52.062 53.171 -1.109 RESID 117 (L): CB 45.447 45.447 44.126 1.321 RESID 117 (L): H 8.838 8.838 8.881 -0.043 RESID 118 (T): N 125.436 125.436 122.851 2.585 RESID 118 (T): HA 5.417 5.417 4.960 0.457 RESID 118 (T): C 173.169 173.169 172.613 0.556 RESID 118 (T): CA 60.596 60.596 61.975 -1.379 RESID 118 (T): CB 68.558 68.558 70.601 -2.043 RESID 118 (T): H 8.938 8.938 9.193 -0.255 RESID 119 (L): N 128.310 128.310 130.274 -1.964 RESID 119 (L): HA 5.103 5.103 5.308 -0.205 RESID 119 (L): C 174.404 174.404 174.446 -0.042 RESID 119 (L): CA 52.439 52.439 52.975 -0.536 RESID 119 (L): CB 44.373 44.373 45.287 -0.914 RESID 119 (L): H 9.280 9.280 9.381 -0.101 RESID 120 (T): N 117.635 117.635 120.281 -2.646 RESID 120 (T): HA 5.590 5.590 5.676 -0.086 RESID 120 (T): C 172.735 172.735 174.119 -1.384 RESID 120 (T): CA 57.360 57.360 59.696 -2.336 RESID 120 (T): CB 70.136 70.136 71.011 -0.875 RESID 120 (T): H 8.640 8.640 9.427 -0.787 RESID 121 (T): N 116.149 116.149 117.479 -1.330 RESID 121 (T): HA 4.766 4.766 5.601 -0.835 RESID 121 (T): C 174.145 174.145 173.632 0.513 RESID 121 (T): CA 59.550 59.550 59.342 0.208 RESID 121 (T): CB 71.701 71.701 72.470 -0.769 RESID 121 (T): H 8.374 8.374 8.506 -0.132 RESID 123 (Y): N 121.847 121.847 118.280 3.567 RESID 123 (Y): H 7.461 7.461 8.337 -0.876 RESID 125 (F): N 120.754 120.754 120.834 -0.080 RESID 125 (F): HA 4.420 4.420 4.613 -0.193 RESID 125 (F): C 176.083 176.083 175.610 0.473 RESID 125 (F): CA 58.918 58.918 59.526 -0.608 RESID 125 (F): CB 38.624 38.624 39.131 -0.507 RESID 125 (F): H 7.334 7.334 8.994 -1.660 RESID 126 (D): N 114.938 114.938 117.480 -2.542 RESID 126 (D): HA 4.548 4.548 4.214 0.334 RESID 126 (D): C 175.285 175.285 174.662 0.623 RESID 126 (D): CA 51.974 51.974 53.458 -1.484 RESID 126 (D): CB 39.454 39.454 41.542 -2.088 RESID 126 (D): H 8.179 8.179 7.720 0.459 RESID 127 (Y): N 121.170 121.170 120.513 0.657 RESID 127 (Y): HA 3.947 3.947 4.651 -0.704 RESID 127 (Y): C 175.022 175.022 174.014 1.008 RESID 127 (Y): CA 58.734 58.734 57.320 1.414 RESID 127 (Y): CB 39.330 39.330 40.076 -0.746 RESID 127 (Y): H 7.196 7.196 7.913 -0.717 RESID 128 (I): N 127.293 127.293 126.423 0.870 RESID 128 (I): HA 4.081 4.081 3.805 0.276 RESID 128 (I): C 174.579 174.579 175.890 -1.311 RESID 128 (I): CA 60.165 60.165 62.148 -1.983 RESID 128 (I): CB 37.120 37.120 37.723 -0.603 RESID 128 (I): H 7.634 7.634 7.900 -0.266 RESID 129 (G): N 114.862 114.862 115.306 -0.444 RESID 129 (G): C 172.992 172.992 173.438 -0.446 RESID 129 (G): CA 43.458 43.458 44.535 -1.077 RESID 129 (G): H 8.150 8.150 8.265 -0.115 RESID 130 (D): N 122.165 122.165 123.666 -1.501 RESID 130 (D): HA 4.639 4.639 4.561 0.078 RESID 130 (D): C 174.579 174.579 175.970 -1.391 RESID 130 (D): CA 53.344 53.344 53.886 -0.542 RESID 130 (D): CB 39.979 39.979 40.564 -0.585 RESID 130 (D): H 8.541 8.541 8.455 0.086 RESID 131 (A): N 129.087 129.087 128.898 0.189 RESID 131 (A): HA 3.673 3.673 4.017 -0.344 RESID 131 (A): C 176.791 176.791 176.361 0.430 RESID 131 (A): CA 50.186 50.186 51.325 -1.139 RESID 131 (A): CB 17.692 17.692 18.369 -0.677 RESID 131 (A): H 8.280 8.280 8.102 0.178 RESID 133 (D): N 117.477 117.477 114.151 3.326 RESID 133 (D): HA 5.512 5.512 4.571 0.941 RESID 133 (D): C 175.988 175.988 173.664 2.324 RESID 133 (D): CA 53.067 53.067 53.407 -0.340 RESID 133 (D): CB 45.102 45.102 44.543 0.559 RESID 133 (D): H 7.355 7.355 7.767 -0.412 RESID 134 (R): N 120.986 120.986 120.539 0.447 RESID 134 (R): HA 4.871 4.871 4.705 0.166 RESID 134 (R): C 172.288 172.288 174.661 -2.373 RESID 134 (R): CA 53.958 53.958 54.816 -0.858 RESID 134 (R): CB 33.787 33.787 33.842 -0.055 RESID 134 (R): H 9.308 9.308 9.019 0.289 RESID 135 (Y): N 127.342 127.342 127.601 -0.259 RESID 135 (Y): HA 4.037 4.037 4.309 -0.272 RESID 135 (Y): C 173.811 173.811 174.049 -0.238 RESID 135 (Y): CA 57.419 57.419 59.315 -1.896 RESID 135 (Y): CB 40.515 40.515 39.612 0.903 RESID 135 (Y): H 8.867 8.867 8.444 0.423 RESID 136 (I): N 128.458 128.458 126.758 1.700 RESID 136 (I): HA 4.133 4.133 4.290 -0.157 RESID 136 (I): C 173.610 173.610 173.771 -0.161 RESID 136 (I): CA 58.968 58.968 58.527 0.441 RESID 136 (I): CB 40.998 40.998 37.945 3.053 RESID 136 (I): H 8.569 8.569 8.555 0.014 RESID 137 (I): N 123.623 123.623 128.707 -5.084 RESID 137 (I): HA 4.330 4.330 4.097 0.233 RESID 137 (I): C 173.524 173.524 174.053 -0.529 RESID 137 (I): CA 59.873 59.873 59.315 0.558 RESID 137 (I): CB 40.767 40.767 38.264 2.503 RESID 137 (I): H 8.263 8.263 9.187 -0.924 RESID 138 (E): N 127.009 127.009 129.348 -2.339 RESID 138 (E): HA 5.219 5.219 4.573 0.646 RESID 138 (E): C 175.383 175.383 174.688 0.695 RESID 138 (E): CA 54.895 54.895 55.076 -0.181 RESID 138 (E): CB 33.904 33.904 32.567 1.337 RESID 138 (E): H 9.166 9.166 8.018 1.148 RESID 139 (A): N 132.785 132.785 126.758 6.027 RESID 139 (A): HA 5.231 5.231 5.380 -0.149 RESID 139 (A): C 173.789 173.789 175.051 -1.262 RESID 139 (A): CA 50.197 50.197 51.115 -0.919 RESID 139 (A): CB 24.262 24.262 23.268 0.994 RESID 139 (A): H 10.313 10.313 8.597 1.716 RESID 140 (K): N 120.672 120.672 122.806 -2.134 RESID 140 (K): HA 5.062 5.062 5.050 0.012 RESID 140 (K): C 175.807 175.807 175.082 0.725 RESID 140 (K): CA 54.250 54.250 54.160 0.090 RESID 140 (K): CB 34.937 34.937 36.881 -1.944 RESID 140 (K): H 8.507 8.507 8.788 -0.281 RESID 141 (L): N 126.557 126.557 127.343 -0.786 RESID 141 (L): HA 4.107 4.107 4.241 -0.134 RESID 141 (L): C 177.236 177.236 176.549 0.687 RESID 141 (L): CA 56.169 56.169 55.480 0.688 RESID 141 (L): CB 42.408 42.408 42.317 0.091 RESID 141 (L): H 7.560 7.560 8.342 -0.782 RESID 142 (T): N 119.454 119.454 120.621 -1.167 RESID 142 (T): HA 4.522 4.522 4.505 0.017 RESID 142 (T): C 175.187 175.187 174.465 0.722 RESID 142 (T): CA 60.915 60.915 61.655 -0.740 RESID 142 (T): CB 69.490 69.490 70.154 -0.664 RESID 142 (T): H 9.562 9.562 8.990 0.572 RESID 143 (G): N 109.946 109.946 109.286 0.660 RESID 143 (G): C 170.713 170.713 171.783 -1.070 RESID 143 (G): CA 45.254 45.254 43.874 1.380 RESID 143 (G): H 7.513 7.513 7.538 -0.025 RESID 144 (S): N 112.778 112.778 114.109 -1.331 RESID 144 (S): HA 5.059 5.059 5.191 -0.132 RESID 144 (S): C 173.178 173.178 172.385 0.793 RESID 144 (S): CA 56.393 56.393 56.526 -0.133 RESID 144 (S): CB 65.587 65.587 66.081 -0.493 RESID 144 (S): H 7.877 7.877 7.936 -0.059 RESID 145 (Y): N 119.351 119.351 120.064 -0.713 RESID 145 (Y): HA 4.755 4.755 4.757 -0.002 RESID 145 (Y): C 174.580 174.580 174.450 0.130 RESID 145 (Y): CA 56.413 56.413 56.663 -0.250 RESID 145 (Y): CB 40.096 40.096 43.645 -3.549 RESID 145 (Y): H 8.374 8.374 8.988 -0.614 RESID 146 (S): N 117.533 117.533 115.599 1.934 RESID 146 (S): HA 4.564 4.564 4.798 -0.234 RESID 146 (S): CA 58.000 58.000 56.980 1.020 RESID 146 (S): CB 63.905 63.905 65.294 -1.389 RESID 146 (S): H 8.502 8.502 8.582 -0.080 N HA C CA CB H RESID 8 (T): 5.977 0.412 0.099 -2.266 1.079 -0.281 RESID 9 (E): 2.336 -0.264 -1.363 0.707 -1.284 0.427 RESID 10 (H): -1.031 0.061 -1.046 -2.563 1.173 -1.209 RESID 11 (K): -0.287 0.026 -0.079 -1.507 0.166 0.466 RESID 12 (E): -0.132 0.144 0.778 -0.002 -0.415 0.212 RESID 13 (G): 0.077 ----- 0.200 -0.079 ----- 0.308 RESID 14 (E): 0.858 0.154 1.310 1.966 -1.267 0.628 RESID 15 (K): 1.042 0.456 0.300 0.156 0.327 0.886 RESID 16 (V): -0.860 0.328 -0.826 -1.897 1.464 0.948 RESID 17 (A): 1.014 0.061 -0.390 1.191 0.346 0.425 RESID 18 (M): -3.018 0.068 0.518 -0.772 -2.359 -0.290 RESID 19 (L): -0.177 -0.000 -0.636 -0.575 -0.168 -0.118 RESID 20 (N): 0.837 -0.120 0.565 -0.915 -1.427 0.654 RESID 21 (I): -2.344 -0.037 -0.639 -0.059 -1.608 -0.640 RESID 22 (P): ----- -0.158 ----- 0.338 -0.194 ----- RESID 23 (K): -0.640 -0.142 0.027 0.259 1.076 0.901 RESID 24 (L): -4.845 -0.182 -0.561 -1.644 1.155 -1.058 RESID 25 (K): -0.458 -0.172 -0.198 -0.716 -0.752 -0.007 RESID 26 (K): -3.805 0.258 -0.817 -1.323 1.722 -1.037 RESID 27 (K): 0.327 0.150 0.441 -0.787 0.130 0.110 RESID 28 (F): -1.074 0.038 1.095 -0.892 -1.249 0.124 RESID 29 (S): 3.177 0.036 -1.562 1.808 0.429 0.286 RESID 30 (I): -6.304 0.754 0.034 -2.906 -0.391 -0.726 RESID 31 (Y): -0.062 0.314 -1.017 0.289 0.983 0.740 RESID 32 (W): -3.095 0.121 -0.751 -1.610 -1.010 -0.093 RESID 33 (G): 7.206 ----- 0.295 0.342 ----- 0.315 RESID 34 (A): -2.685 0.017 0.318 -1.540 -1.974 -0.056 RESID 35 (D): -6.431 -0.190 -0.439 -0.569 -0.114 -0.377 RESID 36 (D): -4.208 -0.249 0.521 -0.533 -0.940 -0.205 RESID 37 (A): -2.468 -0.126 1.549 0.298 -1.238 0.296 RESID 38 (T): ----- -0.575 ----- 7.234 3.285 0.174 RESID 42 (G): -3.652 ----- ----- 1.258 ----- ----- RESID 43 (V): -1.739 -0.090 -1.349 -0.232 3.293 0.699 RESID 44 (G): -0.889 ----- 0.500 -0.603 ----- 0.896 RESID 45 (M): 3.662 -0.670 -0.477 2.512 -0.406 0.058 RESID 46 (F): 0.433 -0.674 0.240 0.368 0.867 0.623 RESID 47 (V): 2.833 -0.663 -0.026 0.562 -0.363 0.094 RESID 48 (S): -2.727 -0.271 0.296 -0.034 0.066 -0.860 RESID 49 (D): -2.501 0.049 -2.462 -0.832 -0.913 -0.115 RESID 50 (V): 0.727 0.056 -1.609 -1.003 -0.971 0.394 RESID 51 (T): -4.038 0.991 0.130 -3.454 2.000 -0.641 RESID 52 (T): -8.540 0.064 4.092 -0.378 1.435 -0.132 RESID 53 (T): -1.452 -0.117 2.846 1.810 -2.616 0.509 RESID 54 (P): ----- -0.515 ----- 1.924 -0.814 ----- RESID 55 (S): -10.753 0.311 2.507 0.743 -1.381 -0.990 RESID 56 (G): 0.763 ----- 1.590 -0.193 ----- 0.382 RESID 57 (G): -4.870 ----- -0.558 0.927 ----- -1.155 RESID 58 (G): -0.015 ----- 0.311 -0.623 ----- -0.231 RESID 59 (H): 5.860 0.208 0.564 -2.313 -0.093 0.762 RESID 60 (T): 3.392 -0.298 -1.174 -0.252 -0.582 0.452 RESID 61 (V): -1.362 -0.348 -0.862 -1.270 -0.850 0.340 RESID 62 (L): -1.702 0.287 0.380 -2.214 -1.584 -0.245 RESID 63 (S): -2.045 -0.421 1.248 -1.439 -0.508 0.414 RESID 64 (G): -1.480 ----- 1.106 1.333 ----- -0.047 RESID 74 (G): ----- ----- -1.898 -1.655 ----- ----- RESID 75 (Q): 0.819 -0.559 0.392 0.582 -2.735 -0.046 RESID 76 (L): -4.009 -0.117 0.184 -0.198 1.897 -0.513 RESID 77 (K): 3.301 0.015 -0.198 -2.300 1.551 1.863 RESID 78 (E): -3.022 -0.845 0.167 0.801 -1.475 -0.073 RESID 79 (K): -1.444 -0.423 -0.403 2.317 -2.594 1.075 RESID 80 (D): -1.660 0.368 0.688 0.420 -0.197 0.518 RESID 81 (T): -2.210 0.177 0.438 -0.021 0.057 -0.269 RESID 82 (L): -7.137 0.137 -1.326 -0.548 2.848 -0.286 RESID 83 (V): -3.941 0.090 -0.408 -0.570 1.669 -0.473 RESID 84 (L): 0.483 0.210 -0.578 0.251 3.003 0.419 RESID 85 (E): 0.582 -0.128 0.415 -0.580 -0.260 -0.125 RESID 86 (Y): -1.757 0.009 -0.717 -0.000 -0.533 -0.371 RESID 87 (D): 1.702 -0.344 -3.597 -0.294 -0.875 -0.206 RESID 88 (N): -1.509 -0.238 -0.540 -0.543 -0.601 -0.276 RESID 89 (K): -0.492 -0.076 -1.096 -0.671 1.119 0.093 RESID 90 (T): -2.520 -0.551 -1.106 0.795 0.096 -0.441 RESID 91 (Y): 0.160 -0.128 -1.248 -0.173 0.474 -0.380 RESID 92 (T): -3.033 0.260 -0.972 -0.909 0.656 -0.500 RESID 93 (Y): -3.567 0.038 -0.479 -1.024 0.068 -0.044 RESID 94 (E): -0.032 -0.221 1.233 0.290 -0.377 -0.317 RESID 95 (I): 1.392 -0.437 -0.645 2.399 1.550 0.802 RESID 96 (Q): -1.497 0.514 -0.957 -2.903 1.173 1.610 RESID 97 (K): 2.927 0.069 -1.370 0.968 1.607 0.194 RESID 98 (I): 0.203 0.488 -0.156 -0.325 2.286 -0.035 RESID 99 (W): 2.262 -0.236 -2.364 0.505 0.664 1.003 RESID 100 (I): -2.486 -0.291 0.837 -1.002 -0.028 -0.599 RESID 101 (T): 0.928 -0.095 -1.011 -1.525 -0.265 -0.354 RESID 102 (H): 0.044 0.797 0.154 -3.029 0.652 -0.567 RESID 103 (A): -4.896 -0.397 0.257 0.694 -1.038 -0.419 RESID 104 (D): -2.067 -0.059 -0.062 -0.543 -1.065 0.318 RESID 105 (D): -1.213 -0.593 0.575 1.373 -1.492 -0.572 RESID 106 (R): 0.939 0.310 -0.504 -2.504 -0.448 0.562 RESID 107 (T): -3.039 0.100 -1.644 -2.919 0.773 0.716 RESID 108 (V): 3.054 -0.407 1.567 0.270 -0.576 -0.843 RESID 109 (I): 2.497 -0.707 -2.289 1.483 -2.360 -0.029 RESID 110 (I): 0.142 0.030 0.014 -0.852 3.282 -0.739 RESID 111 (K): 3.604 -0.007 0.674 1.313 -0.541 0.335 RESID 112 (K): -1.847 0.242 0.034 -1.605 1.620 -0.419 RESID 113 (E): -0.644 -0.010 -1.158 -0.825 -0.792 0.124 RESID 114 (E): -0.743 -0.010 -1.493 -0.545 0.214 -0.282 RESID 115 (P): ----- -0.303 ----- -0.557 -0.619 ----- RESID 116 (I): 6.140 -0.056 -1.328 -1.971 -0.051 -0.581 RESID 117 (L): -1.201 0.176 -0.663 -1.109 1.321 -0.043 RESID 118 (T): 2.585 0.457 0.556 -1.379 -2.043 -0.255 RESID 119 (L): -1.964 -0.205 -0.042 -0.536 -0.914 -0.101 RESID 120 (T): -2.646 -0.086 -1.384 -2.336 -0.875 -0.787 RESID 121 (T): -1.330 -0.835 0.513 0.208 -0.769 -0.132 RESID 123 (Y): 3.567 ----- ----- ----- ----- -0.876 RESID 125 (F): -0.080 -0.193 0.473 -0.608 -0.507 -1.660 RESID 126 (D): -2.542 0.334 0.623 -1.484 -2.088 0.459 RESID 127 (Y): 0.657 -0.704 1.008 1.414 -0.746 -0.717 RESID 128 (I): 0.870 0.276 -1.311 -1.983 -0.603 -0.266 RESID 129 (G): -0.444 ----- -0.446 -1.077 ----- -0.115 RESID 130 (D): -1.501 0.078 -1.391 -0.542 -0.585 0.086 RESID 131 (A): 0.189 -0.344 0.430 -1.139 -0.677 0.178 RESID 133 (D): 3.326 0.941 2.324 -0.340 0.559 -0.412 RESID 134 (R): 0.447 0.166 -2.373 -0.858 -0.055 0.289 RESID 135 (Y): -0.259 -0.272 -0.238 -1.896 0.903 0.423 RESID 136 (I): 1.700 -0.157 -0.161 0.441 3.053 0.014 RESID 137 (I): -5.084 0.233 -0.529 0.558 2.503 -0.924 RESID 138 (E): -2.339 0.646 0.695 -0.181 1.337 1.148 RESID 139 (A): 6.027 -0.149 -1.262 -0.919 0.994 1.716 RESID 140 (K): -2.134 0.012 0.725 0.090 -1.944 -0.281 RESID 141 (L): -0.786 -0.134 0.687 0.688 0.091 -0.782 RESID 142 (T): -1.167 0.017 0.722 -0.740 -0.664 0.572 RESID 143 (G): 0.660 ----- -1.070 1.380 ----- -0.025 RESID 144 (S): -1.331 -0.132 0.793 -0.133 -0.493 -0.059 RESID 145 (Y): -0.713 -0.002 0.130 -0.250 -3.549 -0.614 RESID 146 (S): 1.934 -0.234 ----- 1.020 -1.389 -0.080 DATA CS_STAT_INFO N RMS: 2.972 ppm Count: 120 Average Difference: 0.678 +/- 2.905 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 134 Average Difference: 0.038 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 1.125 ppm Count: 117 Average Difference: 0.155 +/- 1.119 ppm DATA CS_STAT_INFO CA RMS: 1.436 ppm Count: 124 Average Difference: 0.322 +/- 1.405 ppm DATA CS_STAT_INFO CB RMS: 1.389 ppm Count: 113 Average Difference: 0.060 +/- 1.394 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 120 Average Difference: 0.004 +/- 0.608 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 7 (Q): N 122.485 122.485 116.977 5.508 RESID 7 (Q): CA 55.218 55.218 57.652 -2.434 RESID 7 (Q): CB 28.842 28.842 27.143 1.699 RESID 7 (Q): H 8.175 8.175 8.710 -0.535 RESID 8 (T): N 115.244 115.244 114.703 0.541 RESID 8 (T): HA 4.189 4.189 4.418 -0.229 RESID 8 (T): C 173.961 173.961 173.351 0.610 RESID 8 (T): CA 61.486 61.486 61.815 -0.329 RESID 8 (T): CB 69.316 69.316 70.338 -1.022 RESID 8 (T): H 8.027 8.027 7.444 0.583 RESID 9 (E): N 123.496 123.496 122.472 1.024 RESID 9 (E): HA 4.060 4.060 3.747 0.313 RESID 9 (E): C 175.555 175.555 175.080 0.475 RESID 9 (E): CA 55.868 55.868 57.187 -1.319 RESID 9 (E): CB 29.611 29.611 30.324 -0.713 RESID 9 (E): H 8.225 8.225 8.364 -0.139 RESID 10 (H): N 119.084 119.084 121.444 -2.360 RESID 10 (H): HA 4.384 4.384 4.276 0.108 RESID 10 (H): C 173.742 173.742 174.812 -1.070 RESID 10 (H): CA 53.932 53.932 57.092 -3.159 RESID 10 (H): CB 28.922 28.922 29.436 -0.514 RESID 10 (H): H 7.357 7.357 8.403 -1.046 RESID 11 (K): N 121.509 121.509 125.578 -4.069 RESID 11 (K): HA 4.469 4.469 4.685 -0.216 RESID 11 (K): C 176.210 176.210 175.699 0.511 RESID 11 (K): CA 54.245 54.245 54.399 -0.154 RESID 11 (K): CB 33.548 33.548 35.822 -2.274 RESID 11 (K): H 8.409 8.409 8.250 0.159 RESID 12 (E): N 123.025 123.025 121.853 1.172 RESID 12 (E): HA 4.240 4.240 4.341 -0.101 RESID 12 (E): C 178.023 178.023 177.575 0.448 RESID 12 (E): CA 58.350 58.350 57.726 0.624 RESID 12 (E): CB 29.254 29.254 29.104 0.150 RESID 12 (E): H 8.929 8.929 8.888 0.041 RESID 13 (G): N 113.216 113.216 113.970 -0.754 RESID 13 (G): C 174.141 174.141 173.941 0.200 RESID 13 (G): CA 45.243 45.243 44.948 0.295 RESID 13 (G): H 9.714 9.714 9.428 0.286 RESID 14 (E): N 120.782 120.782 120.898 -0.116 RESID 14 (E): HA 4.472 4.472 4.824 -0.352 RESID 14 (E): C 176.436 176.436 175.637 0.799 RESID 14 (E): CA 55.641 55.641 54.626 1.016 RESID 14 (E): CB 30.989 30.989 32.751 -1.762 RESID 14 (E): H 8.289 8.289 7.900 0.389 RESID 15 (K): N 125.126 125.126 127.374 -2.248 RESID 15 (K): HA 4.100 4.100 3.437 0.663 RESID 15 (K): C 176.970 176.970 176.479 0.491 RESID 15 (K): CA 57.098 57.098 57.293 -0.195 RESID 15 (K): CB 31.680 31.680 31.259 0.421 RESID 15 (K): H 8.978 8.978 9.012 -0.034 RESID 16 (V): N 119.214 119.214 119.917 -0.703 RESID 16 (V): HA 4.572 4.572 4.326 0.246 RESID 16 (V): C 174.148 174.148 174.916 -0.768 RESID 16 (V): CA 60.141 60.141 61.583 -1.442 RESID 16 (V): CB 34.881 34.881 33.519 1.362 RESID 16 (V): H 8.976 8.976 7.881 1.095 RESID 17 (A): N 121.368 121.368 121.131 0.237 RESID 17 (A): HA 5.186 5.186 5.316 -0.130 RESID 17 (A): C 174.664 174.664 174.890 -0.226 RESID 17 (A): CA 51.098 51.098 50.074 1.024 RESID 17 (A): CB 22.853 22.853 22.902 -0.049 RESID 17 (A): H 8.069 8.069 7.622 0.447 RESID 18 (M): N 116.475 116.475 120.108 -3.633 RESID 18 (M): HA 5.303 5.303 4.934 0.369 RESID 18 (M): C 174.413 174.413 174.073 0.340 RESID 18 (M): CA 53.607 53.607 54.541 -0.934 RESID 18 (M): CB 35.038 35.038 37.019 -1.981 RESID 18 (M): H 8.142 8.142 8.550 -0.408 RESID 19 (L): N 126.244 126.244 126.988 -0.744 RESID 19 (L): HA 5.268 5.268 5.035 0.233 RESID 19 (L): C 173.617 173.617 174.087 -0.470 RESID 19 (L): CA 52.851 52.851 53.608 -0.757 RESID 19 (L): CB 44.705 44.705 44.536 0.169 RESID 19 (L): H 9.369 9.369 9.454 -0.085 RESID 20 (N): N 126.596 126.596 126.262 0.334 RESID 20 (N): HA 5.340 5.340 5.383 -0.043 RESID 20 (N): C 174.316 174.316 173.598 0.718 RESID 20 (N): CA 51.344 51.344 52.068 -0.724 RESID 20 (N): CB 40.972 40.972 42.000 -1.028 RESID 20 (N): H 10.032 10.032 9.492 0.540 RESID 21 (I): N 123.799 123.799 125.664 -1.865 RESID 21 (I): HA 4.829 4.829 4.928 -0.099 RESID 21 (I): C 174.409 174.409 174.906 -0.497 RESID 21 (I): CA 58.243 58.243 58.063 0.180 RESID 21 (I): CB 37.477 37.477 39.094 -1.617 RESID 21 (I): H 8.614 8.614 9.323 -0.709 RESID 22 (P): HA 4.178 4.178 4.406 -0.228 RESID 22 (P): CA 65.629 65.629 65.433 0.196 RESID 22 (P): CB 31.806 31.806 31.995 -0.189 RESID 23 (K): N 118.170 118.170 121.560 -3.390 RESID 23 (K): HA 3.943 3.943 4.146 -0.203 RESID 23 (K): C 177.231 177.231 177.919 -0.688 RESID 23 (K): CA 58.643 58.643 58.461 0.182 RESID 23 (K): CB 33.171 33.171 31.985 1.186 RESID 23 (K): H 9.365 9.365 8.449 0.916 RESID 24 (L): N 111.984 111.984 117.707 -5.723 RESID 24 (L): HA 4.319 4.319 4.469 -0.150 RESID 24 (L): C 175.562 175.562 176.168 -0.606 RESID 24 (L): CA 52.965 52.965 54.322 -1.357 RESID 24 (L): CB 42.473 42.473 40.889 1.584 RESID 24 (L): H 6.919 6.919 8.008 -1.089 RESID 25 (K): N 115.814 115.814 117.895 -2.081 RESID 25 (K): HA 3.849 3.849 3.949 -0.100 RESID 25 (K): C 175.297 175.297 175.642 -0.345 RESID 25 (K): CA 56.598 56.598 57.485 -0.887 RESID 25 (K): CB 28.918 28.918 29.702 -0.784 RESID 25 (K): H 7.912 7.912 7.573 0.339 RESID 26 (K): N 115.145 115.145 118.003 -2.858 RESID 26 (K): HA 4.559 4.559 4.430 0.129 RESID 26 (K): C 173.961 173.961 173.853 0.108 RESID 26 (K): CA 53.788 53.788 54.467 -0.679 RESID 26 (K): CB 37.483 37.483 37.274 0.209 RESID 26 (K): H 6.765 6.765 8.254 -1.489 RESID 27 (K): N 119.758 119.758 119.560 0.198 RESID 27 (K): HA 5.452 5.452 5.158 0.294 RESID 27 (K): C 175.482 175.482 175.125 0.357 RESID 27 (K): CA 53.883 53.883 55.066 -1.183 RESID 27 (K): CB 35.855 35.855 35.992 -0.137 RESID 27 (K): H 7.885 7.885 7.940 -0.055 RESID 28 (F): N 119.077 119.077 121.848 -2.771 RESID 28 (F): HA 4.871 4.871 4.885 -0.014 RESID 28 (F): C 175.477 175.477 174.665 0.812 RESID 28 (F): CA 56.100 56.100 56.853 -0.753 RESID 28 (F): CB 42.734 42.734 43.527 -0.793 RESID 28 (F): H 9.397 9.397 9.551 -0.154 RESID 29 (S): N 121.189 121.189 118.015 3.174 RESID 29 (S): HA 4.848 4.848 4.654 0.194 RESID 29 (S): C 172.010 172.010 173.505 -1.495 RESID 29 (S): CA 59.961 59.961 58.742 1.219 RESID 29 (S): CB 64.433 64.433 64.025 0.408 RESID 29 (S): H 9.010 9.010 8.855 0.155 RESID 30 (I): N 120.881 120.881 127.056 -6.175 RESID 30 (I): HA 4.942 4.942 4.493 0.449 RESID 30 (I): C 174.874 174.874 174.853 0.021 RESID 30 (I): CA 57.775 57.775 60.352 -2.577 RESID 30 (I): CB 38.001 38.001 39.056 -1.055 RESID 30 (I): H 8.084 8.084 8.713 -0.629 RESID 31 (Y): N 127.573 127.573 126.397 1.176 RESID 31 (Y): HA 5.299 5.299 4.977 0.322 RESID 31 (Y): C 174.806 174.806 175.665 -0.859 RESID 31 (Y): CA 56.120 56.120 56.722 -0.603 RESID 31 (Y): CB 41.139 41.139 40.985 0.154 RESID 31 (Y): H 9.174 9.174 8.641 0.533 RESID 32 (W): N 121.993 121.993 123.911 -1.918 RESID 32 (W): HA 4.583 4.583 4.421 0.162 RESID 32 (W): C 175.194 175.194 175.949 -0.755 RESID 32 (W): CA 57.396 57.396 59.602 -2.206 RESID 32 (W): CB 29.670 29.670 30.611 -0.941 RESID 32 (W): H 9.007 9.007 9.001 0.006 RESID 33 (G): N 120.470 120.470 112.738 7.732 RESID 33 (G): C 171.936 171.936 172.215 -0.279 RESID 33 (G): CA 44.532 44.532 44.379 0.153 RESID 33 (G): H 7.758 7.758 7.423 0.335 RESID 34 (A): N 120.239 120.239 125.955 -5.716 RESID 34 (A): HA 4.447 4.447 4.460 -0.013 RESID 34 (A): C 176.174 176.174 176.311 -0.137 RESID 34 (A): CA 49.913 49.913 50.661 -0.748 RESID 34 (A): CB 18.955 18.955 19.759 -0.804 RESID 34 (A): H 7.883 7.883 8.096 -0.213 RESID 35 (D): N 118.828 118.828 124.772 -5.944 RESID 35 (D): HA 4.450 4.450 4.756 -0.306 RESID 35 (D): C 175.990 175.990 176.348 -0.358 RESID 35 (D): CA 53.030 53.030 53.667 -0.637 RESID 35 (D): CB 41.508 41.508 41.927 -0.419 RESID 35 (D): H 7.944 7.944 8.350 -0.406 RESID 36 (D): N 121.051 121.051 123.473 -2.422 RESID 36 (D): HA 4.335 4.335 4.508 -0.173 RESID 36 (D): C 177.296 177.296 176.471 0.825 RESID 36 (D): CA 55.183 55.183 54.761 0.422 RESID 36 (D): CB 39.837 39.837 40.452 -0.614 RESID 36 (D): H 8.509 8.509 8.687 -0.178 RESID 37 (A): N 119.568 119.568 121.044 -1.476 RESID 37 (A): HA 4.060 4.060 4.371 -0.311 RESID 37 (A): C 179.598 179.598 177.773 1.825 RESID 37 (A): CA 53.967 53.967 53.277 0.690 RESID 37 (A): CB 18.009 18.009 19.029 -1.020 RESID 37 (A): H 8.169 8.169 8.154 0.015 RESID 38 (T): HA 3.850 3.850 4.485 -0.635 RESID 38 (T): CA 68.437 68.437 60.877 7.560 RESID 38 (T): CB 72.916 72.916 69.475 3.441 RESID 38 (T): H 7.621 7.621 7.380 0.241 RESID 42 (G): N 106.310 106.310 106.850 -0.540 RESID 42 (G): CA 46.480 46.480 45.084 1.396 RESID 43 (V): N 121.961 121.961 119.684 2.277 RESID 43 (V): HA 4.481 4.481 4.807 -0.326 RESID 43 (V): C 174.308 174.308 174.687 -0.379 RESID 43 (V): CA 61.079 61.079 59.895 1.184 RESID 43 (V): CB 32.911 32.911 31.066 1.845 RESID 43 (V): H 8.247 8.247 7.563 0.684 RESID 44 (G): N 114.325 114.325 113.532 0.793 RESID 44 (G): C 172.465 172.465 172.235 0.230 RESID 44 (G): CA 43.458 43.458 43.516 -0.058 RESID 44 (G): H 9.063 9.063 8.327 0.736 RESID 45 (M): N 125.031 125.031 124.249 0.782 RESID 45 (M): HA 4.742 4.742 5.163 -0.421 RESID 45 (M): C 173.873 173.873 174.265 -0.392 RESID 45 (M): CA 54.084 54.084 51.963 2.121 RESID 45 (M): CB 34.548 34.548 33.806 0.742 RESID 45 (M): H 8.966 8.966 8.734 0.232 RESID 46 (F): N 127.637 127.637 127.168 0.469 RESID 46 (F): HA 3.611 3.611 4.232 -0.621 RESID 46 (F): C 175.023 175.023 173.708 1.315 RESID 46 (F): CA 59.286 59.286 58.833 0.453 RESID 46 (F): CB 40.644 40.644 39.837 0.807 RESID 46 (F): H 8.790 8.790 8.049 0.741 RESID 47 (V): N 130.695 130.695 126.704 3.991 RESID 47 (V): HA 3.663 3.663 3.818 -0.155 RESID 47 (V): C 174.235 174.235 174.301 -0.066 RESID 47 (V): CA 61.455 61.455 61.412 0.043 RESID 47 (V): CB 32.002 32.002 33.072 -1.070 RESID 47 (V): H 7.942 7.942 7.276 0.666 RESID 48 (S): N 120.391 120.391 121.194 -0.803 RESID 48 (S): HA 4.626 4.626 4.543 0.083 RESID 48 (S): C 173.167 173.167 173.069 0.098 RESID 48 (S): CA 57.384 57.384 57.282 0.102 RESID 48 (S): CB 65.720 65.720 66.064 -0.343 RESID 48 (S): H 7.971 7.971 8.751 -0.780 RESID 49 (D): N 117.498 117.498 121.055 -3.557 RESID 49 (D): HA 4.603 4.603 4.549 0.054 RESID 49 (D): C 174.539 174.539 176.323 -1.784 RESID 49 (D): CA 55.222 55.222 55.550 -0.328 RESID 49 (D): CB 40.206 40.206 40.881 -0.675 RESID 49 (D): H 8.701 8.701 8.732 -0.031 RESID 50 (V): N 109.465 109.465 109.476 -0.011 RESID 50 (V): HA 4.455 4.455 4.425 0.030 RESID 50 (V): C 174.487 174.487 175.655 -1.168 RESID 50 (V): CA 60.840 60.840 62.052 -1.212 RESID 50 (V): CB 32.067 32.067 33.022 -0.955 RESID 50 (V): H 7.770 7.770 7.224 0.546 RESID 51 (T): N 110.572 110.572 114.019 -3.447 RESID 51 (T): HA 5.293 5.293 4.678 0.615 RESID 51 (T): C 174.591 174.591 174.998 -0.407 RESID 51 (T): CA 58.487 58.487 61.760 -3.272 RESID 51 (T): CB 71.674 71.674 70.417 1.257 RESID 51 (T): H 7.095 7.095 7.220 -0.125 RESID 52 (T): N 109.706 109.706 113.284 -3.578 RESID 52 (T): HA 4.988 4.988 4.882 0.106 RESID 52 (T): C 177.060 177.060 173.486 3.574 RESID 52 (T): CA 59.777 59.777 59.869 -0.092 RESID 52 (T): CB 72.911 72.911 71.774 1.137 RESID 52 (T): H 8.836 8.836 8.900 -0.064 RESID 53 (T): N 113.970 113.970 111.862 2.108 RESID 53 (T): HA 4.601 4.601 4.913 -0.312 RESID 53 (T): C 176.085 176.085 174.194 1.891 RESID 53 (T): CA 60.920 60.920 57.872 3.048 RESID 53 (T): CB 67.192 67.192 70.023 -2.831 RESID 53 (T): H 8.857 8.857 8.456 0.401 RESID 54 (P): HA 4.023 4.023 4.458 -0.435 RESID 54 (P): CA 64.658 64.658 62.809 1.849 RESID 54 (P): CB 29.665 29.665 29.933 -0.268 RESID 55 (S): N 105.932 105.932 113.991 -8.059 RESID 55 (S): HA 4.448 4.448 4.224 0.224 RESID 55 (S): C 176.253 176.253 174.180 2.073 RESID 55 (S): CA 58.086 58.086 58.359 -0.273 RESID 55 (S): CB 62.950 62.950 64.768 -1.818 RESID 55 (S): H 6.879 6.879 8.088 -1.209 RESID 56 (G): N 109.826 109.826 108.790 1.036 RESID 56 (G): C 175.832 175.832 173.753 2.079 RESID 56 (G): CA 45.213 45.213 45.639 -0.426 RESID 56 (G): H 7.733 7.733 7.083 0.650 RESID 57 (G): N 105.805 105.805 110.570 -4.765 RESID 57 (G): C 172.905 172.905 173.650 -0.745 RESID 57 (G): CA 46.480 46.480 45.666 0.814 RESID 57 (G): H 7.481 7.481 8.214 -0.733 RESID 58 (G): N 109.086 109.086 109.641 -0.555 RESID 58 (G): C 172.807 172.807 172.688 0.119 RESID 58 (G): CA 43.642 43.642 44.714 -1.072 RESID 58 (G): H 7.549 7.549 7.858 -0.309 RESID 59 (H): N 127.776 127.776 121.926 5.850 RESID 59 (H): HA 5.162 5.162 4.921 0.240 RESID 59 (H): C 174.930 174.930 174.626 0.304 RESID 59 (H): CA 52.820 52.820 54.811 -1.991 RESID 59 (H): CB 30.250 30.250 30.174 0.076 RESID 59 (H): H 9.517 9.517 9.044 0.473 RESID 60 (T): N 127.768 127.768 125.355 2.413 RESID 60 (T): HA 4.870 4.870 4.929 -0.059 RESID 60 (T): C 171.847 171.847 173.305 -1.458 RESID 60 (T): CA 61.358 61.358 62.869 -1.511 RESID 60 (T): CB 69.821 69.821 69.544 0.277 RESID 60 (T): H 9.769 9.769 9.250 0.519 RESID 61 (V): N 126.493 126.493 127.757 -1.264 RESID 61 (V): HA 4.641 4.641 5.002 -0.361 RESID 61 (V): C 173.794 173.794 174.441 -0.647 RESID 61 (V): CA 59.808 59.808 60.756 -0.948 RESID 61 (V): CB 33.334 33.334 33.949 -0.615 RESID 61 (V): H 8.534 8.534 8.161 0.373 RESID 62 (L): N 126.342 126.342 128.496 -2.154 RESID 62 (L): HA 5.345 5.345 5.076 0.269 RESID 62 (L): C 175.554 175.554 175.388 0.166 RESID 62 (L): CA 51.143 51.143 53.059 -1.916 RESID 62 (L): CB 43.344 43.344 45.171 -1.827 RESID 62 (L): H 9.284 9.284 9.388 -0.104 RESID 63 (S): N 116.370 116.370 115.991 0.379 RESID 63 (S): HA 5.328 5.328 5.886 -0.558 RESID 63 (S): C 174.576 174.576 173.878 0.698 RESID 63 (S): CA 54.893 54.893 56.158 -1.266 RESID 63 (S): CB 64.901 64.901 66.105 -1.204 RESID 63 (S): H 9.117 9.117 8.891 0.226 RESID 64 (G): N 111.783 111.783 109.025 2.758 RESID 64 (G): C 173.058 173.058 171.691 1.367 RESID 64 (G): CA 45.547 45.547 45.556 -0.009 RESID 64 (G): H 8.723 8.723 8.209 0.514 RESID 74 (G): C 173.703 173.703 175.885 -2.182 RESID 74 (G): CA 45.507 45.507 46.104 -0.597 RESID 75 (Q): N 116.093 116.093 120.821 -4.728 RESID 75 (Q): HA 4.229 4.229 4.193 0.036 RESID 75 (Q): C 177.319 177.319 176.898 0.421 RESID 75 (Q): CA 56.016 56.016 57.460 -1.444 RESID 75 (Q): CB 29.310 29.310 29.120 0.190 RESID 75 (Q): H 7.598 7.598 7.805 -0.207 RESID 76 (L): N 117.894 117.894 116.295 1.599 RESID 76 (L): HA 4.373 4.373 4.484 -0.111 RESID 76 (L): C 175.639 175.639 175.331 0.308 RESID 76 (L): CA 54.578 54.578 54.932 -0.354 RESID 76 (L): CB 41.720 41.720 40.860 0.860 RESID 76 (L): H 7.285 7.285 7.573 -0.288 RESID 77 (K): N 122.287 122.287 120.596 1.691 RESID 77 (K): HA 4.545 4.545 4.399 0.146 RESID 77 (K): C 175.553 175.553 175.965 -0.412 RESID 77 (K): CA 53.336 53.336 55.949 -2.613 RESID 77 (K): CB 36.380 36.380 34.069 2.311 RESID 77 (K): H 9.513 9.513 7.515 1.998 RESID 78 (E): N 118.949 118.949 120.607 -1.658 RESID 78 (E): HA 3.523 3.523 4.258 -0.735 RESID 78 (E): C 177.053 177.053 177.132 -0.079 RESID 78 (E): CA 59.205 59.205 58.887 0.318 RESID 78 (E): CB 28.284 28.284 29.705 -1.421 RESID 78 (E): H 8.900 8.900 8.951 -0.051 RESID 79 (K): N 114.843 114.843 114.771 0.072 RESID 79 (K): HA 3.751 3.751 4.174 -0.423 RESID 79 (K): C 176.434 176.434 176.662 -0.228 RESID 79 (K): CA 59.231 59.231 56.776 2.455 RESID 79 (K): CB 29.657 29.657 31.773 -2.116 RESID 79 (K): H 8.909 8.909 8.038 0.871 RESID 80 (D): N 119.664 119.664 119.591 0.073 RESID 80 (D): HA 4.946 4.946 4.674 0.272 RESID 80 (D): C 175.886 175.886 174.534 1.352 RESID 80 (D): CA 55.661 55.661 54.221 1.440 RESID 80 (D): CB 41.782 41.782 42.565 -0.783 RESID 80 (D): H 8.052 8.052 7.534 0.518 RESID 81 (T): N 111.597 111.597 111.639 -0.042 RESID 81 (T): HA 5.321 5.321 4.843 0.478 RESID 81 (T): C 174.221 174.221 173.305 0.916 RESID 81 (T): CA 61.103 61.103 60.053 1.050 RESID 81 (T): CB 71.264 71.264 72.473 -1.209 RESID 81 (T): H 8.083 8.083 8.047 0.036 RESID 82 (L): N 120.358 120.358 123.545 -3.187 RESID 82 (L): HA 4.836 4.836 4.887 -0.051 RESID 82 (L): C 174.850 174.850 175.589 -0.739 RESID 82 (L): CA 53.721 53.721 53.937 -0.216 RESID 82 (L): CB 45.655 45.655 44.671 0.984 RESID 82 (L): H 8.684 8.684 8.471 0.213 RESID 83 (V): N 121.834 121.834 124.562 -2.728 RESID 83 (V): HA 5.269 5.269 5.208 0.061 RESID 83 (V): C 174.766 174.766 175.211 -0.445 RESID 83 (V): CA 61.157 61.157 61.356 -0.199 RESID 83 (V): CB 34.923 34.923 33.096 1.827 RESID 83 (V): H 8.670 8.670 9.384 -0.714 RESID 84 (L): N 129.811 129.811 129.733 0.078 RESID 84 (L): HA 5.647 5.647 5.558 0.089 RESID 84 (L): C 175.644 175.644 176.376 -0.732 RESID 84 (L): CA 53.160 53.160 53.147 0.013 RESID 84 (L): CB 46.815 46.815 43.743 3.071 RESID 84 (L): H 10.025 10.025 9.547 0.478 RESID 85 (E): N 125.273 125.273 123.746 1.527 RESID 85 (E): HA 5.293 5.293 5.585 -0.292 RESID 85 (E): C 175.910 175.910 175.589 0.321 RESID 85 (E): CA 54.716 54.716 55.006 -0.290 RESID 85 (E): CB 30.904 30.904 31.805 -0.901 RESID 85 (E): H 9.117 9.117 9.020 0.097 RESID 86 (Y): N 125.299 125.299 125.989 -0.690 RESID 86 (Y): HA 4.825 4.825 4.837 -0.012 RESID 86 (Y): C 174.077 174.077 174.694 -0.617 RESID 86 (Y): CA 57.516 57.516 57.762 -0.246 RESID 86 (Y): CB 41.720 41.720 43.498 -1.778 RESID 86 (Y): H 9.056 9.056 9.542 -0.486 RESID 87 (D): N 131.006 131.006 127.789 3.217 RESID 87 (D): HA 3.921 3.921 4.147 -0.226 RESID 87 (D): C 171.773 171.773 175.259 -3.486 RESID 87 (D): CA 54.613 54.613 55.102 -0.489 RESID 87 (D): CB 39.659 39.659 40.472 -0.813 RESID 87 (D): H 9.071 9.071 8.993 0.078 RESID 88 (N): N 109.843 109.843 111.708 -1.865 RESID 88 (N): HA 4.159 4.159 4.351 -0.192 RESID 88 (N): C 173.995 173.995 174.139 -0.144 RESID 88 (N): CA 54.528 54.528 54.997 -0.469 RESID 88 (N): CB 37.383 37.383 38.177 -0.794 RESID 88 (N): H 8.613 8.613 8.752 -0.139 RESID 89 (K): N 119.021 119.021 117.617 1.404 RESID 89 (K): HA 4.714 4.714 5.033 -0.319 RESID 89 (K): C 174.644 174.644 175.515 -0.871 RESID 89 (K): CA 55.133 55.133 55.298 -0.165 RESID 89 (K): CB 36.460 36.460 36.715 -0.255 RESID 89 (K): H 7.903 7.903 8.337 -0.434 RESID 90 (T): N 117.141 117.141 119.142 -2.001 RESID 90 (T): HA 4.819 4.819 5.341 -0.522 RESID 90 (T): C 172.823 172.823 173.601 -0.778 RESID 90 (T): CA 61.745 61.745 61.520 0.225 RESID 90 (T): CB 69.709 69.709 70.097 -0.388 RESID 90 (T): H 8.451 8.451 9.249 -0.798 RESID 91 (Y): N 127.333 127.333 126.935 0.398 RESID 91 (Y): HA 4.620 4.620 4.805 -0.185 RESID 91 (Y): C 174.313 174.313 175.540 -1.227 RESID 91 (Y): CA 56.764 56.764 56.736 0.028 RESID 91 (Y): CB 41.054 41.054 41.067 -0.013 RESID 91 (Y): H 9.552 9.552 9.958 -0.406 RESID 92 (T): N 117.709 117.709 120.538 -2.829 RESID 92 (T): HA 4.941 4.941 4.771 0.170 RESID 92 (T): C 172.464 172.464 173.589 -1.125 RESID 92 (T): CA 61.320 61.320 62.007 -0.687 RESID 92 (T): CB 69.546 69.546 68.616 0.930 RESID 92 (T): H 8.705 8.705 9.320 -0.615 RESID 93 (Y): N 122.946 122.946 126.860 -3.914 RESID 93 (Y): HA 5.431 5.431 5.412 0.019 RESID 93 (Y): C 174.846 174.846 175.945 -1.099 RESID 93 (Y): CA 55.804 55.804 57.397 -1.593 RESID 93 (Y): CB 42.627 42.627 41.199 1.428 RESID 93 (Y): H 9.381 9.381 9.632 -0.251 RESID 94 (E): N 121.240 121.240 120.479 0.761 RESID 94 (E): HA 4.901 4.901 4.858 0.043 RESID 94 (E): C 177.060 177.060 175.435 1.625 RESID 94 (E): CA 54.073 54.073 54.096 -0.023 RESID 94 (E): CB 33.787 33.787 33.586 0.201 RESID 94 (E): H 9.100 9.100 9.159 -0.059 RESID 95 (I): N 128.525 128.525 127.451 1.074 RESID 95 (I): HA 3.737 3.737 4.245 -0.508 RESID 95 (I): C 176.261 176.261 176.747 -0.486 RESID 95 (I): CA 64.664 64.664 63.005 1.659 RESID 95 (I): CB 37.472 37.472 36.805 0.667 RESID 95 (I): H 9.293 9.293 8.471 0.822 RESID 96 (Q): N 127.221 127.221 128.410 -1.189 RESID 96 (Q): HA 4.831 4.831 4.424 0.407 RESID 96 (Q): C 174.674 174.674 175.644 -0.970 RESID 96 (Q): CA 54.632 54.632 56.787 -2.155 RESID 96 (Q): CB 31.165 31.165 30.317 0.848 RESID 96 (Q): H 10.106 10.106 8.467 1.639 RESID 97 (K): N 120.717 120.717 118.989 1.728 RESID 97 (K): HA 4.658 4.658 4.621 0.037 RESID 97 (K): C 173.200 173.200 174.378 -1.178 RESID 97 (K): CA 56.528 56.528 55.606 0.922 RESID 97 (K): CB 36.462 36.462 35.038 1.424 RESID 97 (K): H 7.958 7.958 7.836 0.122 RESID 98 (I): N 125.089 125.089 124.351 0.738 RESID 98 (I): HA 5.221 5.221 4.800 0.421 RESID 98 (I): C 175.821 175.821 175.599 0.222 RESID 98 (I): CA 60.078 60.078 60.014 0.064 RESID 98 (I): CB 42.082 42.082 40.135 1.947 RESID 98 (I): H 8.458 8.458 8.558 -0.100 RESID 99 (W): N 129.003 129.003 126.744 2.259 RESID 99 (W): HA 4.661 4.661 4.911 -0.250 RESID 99 (W): C 170.353 170.353 172.755 -2.402 RESID 99 (W): CA 56.388 56.388 55.702 0.686 RESID 99 (W): CB 31.158 31.158 30.383 0.775 RESID 99 (W): H 9.291 9.291 8.215 1.076 RESID 100 (I): N 117.739 117.739 120.174 -2.435 RESID 100 (I): HA 4.616 4.616 4.704 -0.088 RESID 100 (I): C 176.258 176.258 175.312 0.946 RESID 100 (I): CA 58.973 58.973 60.169 -1.196 RESID 100 (I): CB 40.734 40.734 41.002 -0.268 RESID 100 (I): H 7.778 7.778 8.308 -0.530 RESID 101 (T): N 120.676 120.676 119.290 1.386 RESID 101 (T): HA 4.755 4.755 4.513 0.242 RESID 101 (T): C 172.069 172.069 172.527 -0.458 RESID 101 (T): CA 57.557 57.557 59.482 -1.925 RESID 101 (T): CB 70.656 70.656 70.530 0.126 RESID 101 (T): H 8.587 8.587 8.443 0.144 RESID 102 (H): N 119.885 119.885 119.784 0.101 RESID 102 (H): HA 5.401 5.401 4.630 0.771 RESID 102 (H): C 176.781 176.781 176.293 0.488 RESID 102 (H): CA 54.482 54.482 57.204 -2.722 RESID 102 (H): CB 31.240 31.240 30.002 1.238 RESID 102 (H): H 8.194 8.194 8.038 0.156 RESID 103 (A): N 121.632 121.632 127.468 -5.836 RESID 103 (A): HA 3.710 3.710 3.921 -0.211 RESID 103 (A): C 177.587 177.587 177.718 -0.131 RESID 103 (A): CA 54.899 54.899 54.789 0.110 RESID 103 (A): CB 17.981 17.981 18.908 -0.927 RESID 103 (A): H 8.405 8.405 8.819 -0.414 RESID 104 (D): N 114.513 114.513 117.469 -2.956 RESID 104 (D): HA 4.603 4.603 4.429 0.174 RESID 104 (D): C 175.283 175.283 175.894 -0.611 RESID 104 (D): CA 53.070 53.070 54.868 -1.798 RESID 104 (D): CB 40.034 40.034 40.788 -0.754 RESID 104 (D): H 8.314 8.314 8.198 0.116 RESID 105 (D): N 119.184 119.184 119.647 -0.463 RESID 105 (D): HA 4.170 4.170 4.491 -0.321 RESID 105 (D): C 177.674 177.674 177.768 -0.094 RESID 105 (D): CA 54.268 54.268 54.985 -0.717 RESID 105 (D): CB 39.846 39.846 41.062 -1.216 RESID 105 (D): H 7.043 7.043 7.618 -0.575 RESID 106 (R): N 127.998 127.998 127.157 0.841 RESID 106 (R): HA 4.368 4.368 4.083 0.285 RESID 106 (R): C 177.709 177.709 177.785 -0.076 RESID 106 (R): CA 55.888 55.888 58.665 -2.777 RESID 106 (R): CB 29.264 29.264 29.914 -0.650 RESID 106 (R): H 8.921 8.921 8.117 0.804 RESID 107 (T): N 111.880 111.880 111.695 0.185 RESID 107 (T): HA 4.139 4.139 4.072 0.067 RESID 107 (T): C 173.548 173.548 175.497 -1.949 RESID 107 (T): CA 62.350 62.350 64.911 -2.561 RESID 107 (T): CB 68.935 68.935 68.377 0.558 RESID 107 (T): H 8.857 8.857 8.236 0.621 RESID 108 (V): N 118.971 118.971 117.392 1.579 RESID 108 (V): HA 3.942 3.942 4.317 -0.375 RESID 108 (V): C 176.853 176.853 175.778 1.075 RESID 108 (V): CA 63.878 63.878 62.381 1.497 RESID 108 (V): CB 32.470 32.470 32.178 0.292 RESID 108 (V): H 6.811 6.811 7.536 -0.725 RESID 109 (I): N 120.334 120.334 119.540 0.794 RESID 109 (I): HA 3.438 3.438 4.277 -0.839 RESID 109 (I): C 173.191 173.191 176.022 -2.831 RESID 109 (I): CA 60.963 60.963 60.055 0.908 RESID 109 (I): CB 33.933 33.933 36.491 -2.558 RESID 109 (I): H 8.053 8.053 8.099 -0.046 RESID 110 (I): N 118.981 118.981 118.123 0.858 RESID 110 (I): HA 4.542 4.542 4.222 0.320 RESID 110 (I): C 174.405 174.405 174.737 -0.332 RESID 110 (I): CA 57.932 57.932 59.177 -1.245 RESID 110 (I): CB 42.146 42.146 38.297 3.849 RESID 110 (I): H 6.877 6.877 7.673 -0.796 RESID 111 (K): N 123.307 123.307 119.899 3.408 RESID 111 (K): HA 4.609 4.609 4.896 -0.287 RESID 111 (K): C 176.528 176.528 176.105 0.423 RESID 111 (K): CA 56.695 56.695 54.862 1.833 RESID 111 (K): CB 33.092 33.092 34.466 -1.374 RESID 111 (K): H 8.492 8.492 8.064 0.428 RESID 112 (K): N 121.425 121.425 123.015 -1.590 RESID 112 (K): HA 4.706 4.706 4.460 0.246 RESID 112 (K): C 175.996 175.996 176.378 -0.382 RESID 112 (K): CA 53.271 53.271 54.279 -1.008 RESID 112 (K): CB 36.089 36.089 34.357 1.732 RESID 112 (K): H 8.351 8.351 8.794 -0.443 RESID 113 (E): N 119.533 119.533 120.993 -1.460 RESID 113 (E): HA 4.372 4.372 4.313 0.059 RESID 113 (E): C 174.477 174.477 175.725 -1.248 RESID 113 (E): CA 55.175 55.175 56.263 -1.088 RESID 113 (E): CB 29.097 29.097 30.292 -1.195 RESID 113 (E): H 8.815 8.815 8.696 0.119 RESID 114 (E): N 117.843 117.843 118.515 -0.672 RESID 114 (E): HA 4.701 4.701 4.663 0.038 RESID 114 (E): C 172.378 172.378 174.012 -1.634 RESID 114 (E): CA 52.633 52.633 53.455 -0.822 RESID 114 (E): CB 30.487 30.487 31.229 -0.742 RESID 114 (E): H 7.426 7.426 7.762 -0.336 RESID 115 (P): HA 4.725 4.725 4.721 0.004 RESID 115 (P): CA 62.352 62.352 63.364 -1.012 RESID 115 (P): CB 30.706 30.706 30.779 -0.073 RESID 116 (I): N 130.464 130.464 123.061 7.403 RESID 116 (I): HA 4.785 4.785 4.778 0.007 RESID 116 (I): C 172.992 172.992 174.664 -1.672 RESID 116 (I): CA 56.976 56.976 58.521 -1.545 RESID 116 (I): CB 41.420 41.420 40.909 0.511 RESID 116 (I): H 7.830 7.830 8.543 -0.713 RESID 117 (L): N 128.504 128.504 129.670 -1.166 RESID 117 (L): HA 5.307 5.307 5.152 0.155 RESID 117 (L): C 174.488 174.488 175.156 -0.668 RESID 117 (L): CA 52.062 52.062 53.170 -1.108 RESID 117 (L): CB 45.447 45.447 44.495 0.952 RESID 117 (L): H 8.838 8.838 9.195 -0.357 RESID 118 (T): N 125.436 125.436 123.523 1.913 RESID 118 (T): HA 5.417 5.417 5.050 0.367 RESID 118 (T): C 173.169 173.169 172.759 0.410 RESID 118 (T): CA 60.596 60.596 61.449 -0.853 RESID 118 (T): CB 68.558 68.558 69.684 -1.126 RESID 118 (T): H 8.938 8.938 9.276 -0.338 RESID 119 (L): N 128.310 128.310 130.066 -1.756 RESID 119 (L): HA 5.103 5.103 5.217 -0.114 RESID 119 (L): C 174.404 174.404 174.419 -0.015 RESID 119 (L): CA 52.439 52.439 53.214 -0.775 RESID 119 (L): CB 44.373 44.373 45.015 -0.642 RESID 119 (L): H 9.280 9.280 9.186 0.094 RESID 120 (T): N 117.635 117.635 120.965 -3.330 RESID 120 (T): HA 5.590 5.590 5.611 -0.021 RESID 120 (T): C 172.735 172.735 173.994 -1.259 RESID 120 (T): CA 57.360 57.360 59.673 -2.313 RESID 120 (T): CB 70.136 70.136 70.022 0.114 RESID 120 (T): H 8.640 8.640 9.253 -0.613 RESID 121 (T): N 116.149 116.149 121.269 -5.120 RESID 121 (T): HA 4.766 4.766 5.239 -0.473 RESID 121 (T): C 174.145 174.145 172.742 1.403 RESID 121 (T): CA 59.550 59.550 61.124 -1.574 RESID 121 (T): CB 71.701 71.701 71.588 0.113 RESID 121 (T): H 8.374 8.374 8.980 -0.606 RESID 123 (Y): N 121.847 121.847 123.680 -1.833 RESID 123 (Y): H 7.461 7.461 8.546 -1.085 RESID 125 (F): N 120.754 120.754 115.738 5.016 RESID 125 (F): HA 4.420 4.420 4.234 0.186 RESID 125 (F): C 176.083 176.083 176.260 -0.177 RESID 125 (F): CA 58.918 58.918 59.218 -0.300 RESID 125 (F): CB 38.624 38.624 38.464 0.160 RESID 125 (F): H 7.334 7.334 8.723 -1.389 RESID 126 (D): N 114.938 114.938 119.508 -4.570 RESID 126 (D): HA 4.548 4.548 3.888 0.660 RESID 126 (D): C 175.285 175.285 175.369 -0.084 RESID 126 (D): CA 51.974 51.974 55.135 -3.161 RESID 126 (D): CB 39.454 39.454 40.281 -0.827 RESID 126 (D): H 8.179 8.179 7.427 0.752 RESID 127 (Y): N 121.170 121.170 118.734 2.436 RESID 127 (Y): HA 3.947 3.947 4.410 -0.464 RESID 127 (Y): C 175.022 175.022 175.570 -0.548 RESID 127 (Y): CA 58.734 58.734 58.332 0.402 RESID 127 (Y): CB 39.330 39.330 39.069 0.261 RESID 127 (Y): H 7.196 7.196 7.887 -0.691 RESID 128 (I): N 127.293 127.293 128.721 -1.428 RESID 128 (I): HA 4.081 4.081 4.018 0.063 RESID 128 (I): C 174.579 174.579 175.610 -1.031 RESID 128 (I): CA 60.165 60.165 61.192 -1.027 RESID 128 (I): CB 37.120 37.120 36.104 1.016 RESID 128 (I): H 7.634 7.634 8.007 -0.373 RESID 129 (G): N 114.862 114.862 116.331 -1.469 RESID 129 (G): C 172.992 172.992 173.085 -0.093 RESID 129 (G): CA 43.458 43.458 44.683 -1.225 RESID 129 (G): H 8.150 8.150 8.104 0.046 RESID 130 (D): N 122.165 122.165 122.842 -0.677 RESID 130 (D): HA 4.639 4.639 4.598 0.041 RESID 130 (D): C 174.579 174.579 174.791 -0.212 RESID 130 (D): CA 53.344 53.344 52.468 0.876 RESID 130 (D): CB 39.979 39.979 40.631 -0.652 RESID 130 (D): H 8.541 8.541 8.578 -0.037 RESID 131 (A): N 129.087 129.087 126.255 2.832 RESID 131 (A): HA 3.673 3.673 2.841 0.832 RESID 131 (A): C 176.791 176.791 176.924 -0.133 RESID 131 (A): CA 50.186 50.186 50.490 -0.304 RESID 131 (A): CB 17.692 17.692 17.874 -0.182 RESID 131 (A): H 8.280 8.280 8.183 0.097 RESID 133 (D): N 117.477 117.477 114.924 2.553 RESID 133 (D): HA 5.512 5.512 4.736 0.776 RESID 133 (D): C 175.988 175.988 174.499 1.489 RESID 133 (D): CA 53.067 53.067 53.262 -0.195 RESID 133 (D): CB 45.102 45.102 43.064 2.038 RESID 133 (D): H 7.355 7.355 7.854 -0.499 RESID 134 (R): N 120.986 120.986 123.385 -2.399 RESID 134 (R): HA 4.871 4.871 4.539 0.332 RESID 134 (R): C 172.288 172.288 175.367 -3.079 RESID 134 (R): CA 53.958 53.958 54.886 -0.929 RESID 134 (R): CB 33.787 33.787 32.367 1.419 RESID 134 (R): H 9.308 9.308 8.396 0.912 RESID 135 (Y): N 127.342 127.342 124.066 3.276 RESID 135 (Y): HA 4.037 4.037 4.315 -0.278 RESID 135 (Y): C 173.811 173.811 174.455 -0.644 RESID 135 (Y): CA 57.419 57.419 59.160 -1.741 RESID 135 (Y): CB 40.515 40.515 39.694 0.821 RESID 135 (Y): H 8.867 8.867 9.158 -0.291 RESID 136 (I): N 128.458 128.458 127.459 0.999 RESID 136 (I): HA 4.133 4.133 4.286 -0.153 RESID 136 (I): C 173.610 173.610 174.095 -0.485 RESID 136 (I): CA 58.968 58.968 58.768 0.200 RESID 136 (I): CB 40.998 40.998 37.088 3.910 RESID 136 (I): H 8.569 8.569 8.474 0.095 RESID 137 (I): N 123.623 123.623 128.771 -5.148 RESID 137 (I): HA 4.330 4.330 4.151 0.179 RESID 137 (I): C 173.524 173.524 174.170 -0.646 RESID 137 (I): CA 59.873 59.873 58.610 1.263 RESID 137 (I): CB 40.767 40.767 36.911 3.856 RESID 137 (I): H 8.263 8.263 9.112 -0.849 RESID 138 (E): N 127.009 127.009 129.220 -2.211 RESID 138 (E): HA 5.219 5.219 4.693 0.526 RESID 138 (E): C 175.383 175.383 174.787 0.596 RESID 138 (E): CA 54.895 54.895 54.618 0.277 RESID 138 (E): CB 33.904 33.904 32.717 1.187 RESID 138 (E): H 9.166 9.166 8.033 1.133 RESID 139 (A): N 132.785 132.785 127.142 5.643 RESID 139 (A): HA 5.231 5.231 5.328 -0.097 RESID 139 (A): C 173.789 173.789 175.178 -1.389 RESID 139 (A): CA 50.197 50.197 51.023 -0.826 RESID 139 (A): CB 24.262 24.262 23.213 1.048 RESID 139 (A): H 10.313 10.313 8.692 1.621 RESID 140 (K): N 120.672 120.672 121.450 -0.778 RESID 140 (K): HA 5.062 5.062 5.095 -0.033 RESID 140 (K): C 175.807 175.807 174.903 0.904 RESID 140 (K): CA 54.250 54.250 54.211 0.039 RESID 140 (K): CB 34.937 34.937 36.685 -1.748 RESID 140 (K): H 8.507 8.507 8.711 -0.204 RESID 141 (L): N 126.557 126.557 124.366 2.191 RESID 141 (L): HA 4.107 4.107 3.899 0.208 RESID 141 (L): C 177.236 177.236 176.059 1.177 RESID 141 (L): CA 56.169 56.169 54.232 1.937 RESID 141 (L): CB 42.408 42.408 41.202 1.206 RESID 141 (L): H 7.560 7.560 8.273 -0.713 RESID 142 (T): N 119.454 119.454 121.275 -1.821 RESID 142 (T): HA 4.522 4.522 4.457 0.065 RESID 142 (T): C 175.187 175.187 174.868 0.319 RESID 142 (T): CA 60.915 60.915 61.930 -1.015 RESID 142 (T): CB 69.490 69.490 70.254 -0.764 RESID 142 (T): H 9.562 9.562 8.813 0.749 RESID 143 (G): N 109.946 109.946 109.451 0.495 RESID 143 (G): C 170.713 170.713 172.484 -1.771 RESID 143 (G): CA 45.254 45.254 43.856 1.398 RESID 143 (G): H 7.513 7.513 7.832 -0.319 RESID 144 (S): N 112.778 112.778 115.613 -2.835 RESID 144 (S): HA 5.059 5.059 4.945 0.114 RESID 144 (S): C 173.178 173.178 172.046 1.132 RESID 144 (S): CA 56.393 56.393 56.896 -0.503 RESID 144 (S): CB 65.587 65.587 66.005 -0.418 RESID 144 (S): H 7.877 7.877 7.643 0.234 RESID 145 (Y): N 119.351 119.351 119.453 -0.102 RESID 145 (Y): HA 4.755 4.755 4.670 0.085 RESID 145 (Y): C 174.580 174.580 174.075 0.505 RESID 145 (Y): CA 56.413 56.413 57.273 -0.860 RESID 145 (Y): CB 40.096 40.096 42.488 -2.392 RESID 145 (Y): H 8.374 8.374 9.027 -0.653 RESID 146 (S): N 117.533 117.533 119.073 -1.540 RESID 146 (S): HA 4.564 4.564 4.703 -0.139 RESID 146 (S): CA 58.000 58.000 57.002 0.998 RESID 146 (S): CB 63.905 63.905 64.080 -0.175 RESID 146 (S): H 8.502 8.502 8.654 -0.152 N HA C CA CB H RESID 8 (T): 0.541 -0.229 0.610 -0.329 -1.022 0.583 RESID 9 (E): 1.024 0.313 0.475 -1.319 -0.713 -0.139 RESID 10 (H): -2.360 0.108 -1.070 -3.159 -0.514 -1.046 RESID 11 (K): -4.069 -0.216 0.511 -0.154 -2.274 0.159 RESID 12 (E): 1.172 -0.101 0.448 0.624 0.150 0.041 RESID 13 (G): -0.754 ----- 0.200 0.295 ----- 0.286 RESID 14 (E): -0.116 -0.352 0.799 1.016 -1.762 0.389 RESID 15 (K): -2.248 0.663 0.491 -0.195 0.421 -0.034 RESID 16 (V): -0.703 0.246 -0.768 -1.442 1.362 1.095 RESID 17 (A): 0.237 -0.130 -0.226 1.024 -0.049 0.447 RESID 18 (M): -3.633 0.369 0.340 -0.934 -1.981 -0.408 RESID 19 (L): -0.744 0.233 -0.470 -0.757 0.169 -0.085 RESID 20 (N): 0.334 -0.043 0.718 -0.724 -1.028 0.540 RESID 21 (I): -1.865 -0.099 -0.497 0.180 -1.617 -0.709 RESID 22 (P): ----- -0.228 ----- 0.196 -0.189 ----- RESID 23 (K): -3.390 -0.203 -0.688 0.182 1.186 0.916 RESID 24 (L): -5.723 -0.150 -0.606 -1.357 1.584 -1.089 RESID 25 (K): -2.081 -0.100 -0.345 -0.887 -0.784 0.339 RESID 26 (K): -2.858 0.129 0.108 -0.679 0.209 -1.489 RESID 27 (K): 0.198 0.294 0.357 -1.183 -0.137 -0.055 RESID 28 (F): -2.771 -0.014 0.812 -0.753 -0.793 -0.154 RESID 29 (S): 3.174 0.194 -1.495 1.219 0.408 0.155 RESID 30 (I): -6.175 0.449 0.021 -2.577 -1.055 -0.629 RESID 31 (Y): 1.176 0.322 -0.859 -0.603 0.154 0.533 RESID 32 (W): -1.918 0.162 -0.755 -2.206 -0.941 0.006 RESID 33 (G): 7.732 ----- -0.279 0.153 ----- 0.335 RESID 34 (A): -5.716 -0.013 -0.137 -0.748 -0.804 -0.213 RESID 35 (D): -5.944 -0.306 -0.358 -0.637 -0.419 -0.406 RESID 36 (D): -2.422 -0.173 0.825 0.422 -0.614 -0.178 RESID 37 (A): -1.476 -0.311 1.825 0.690 -1.020 0.015 RESID 38 (T): ----- -0.635 ----- 7.560 3.441 0.241 RESID 42 (G): -0.540 ----- ----- 1.396 ----- ----- RESID 43 (V): 2.277 -0.326 -0.379 1.184 1.845 0.684 RESID 44 (G): 0.793 ----- 0.230 -0.058 ----- 0.736 RESID 45 (M): 0.782 -0.421 -0.392 2.121 0.742 0.232 RESID 46 (F): 0.469 -0.621 1.315 0.453 0.807 0.741 RESID 47 (V): 3.991 -0.155 -0.066 0.043 -1.070 0.666 RESID 48 (S): -0.803 0.083 0.098 0.102 -0.343 -0.780 RESID 49 (D): -3.557 0.054 -1.784 -0.328 -0.675 -0.031 RESID 50 (V): -0.011 0.030 -1.168 -1.212 -0.955 0.546 RESID 51 (T): -3.447 0.615 -0.407 -3.272 1.257 -0.125 RESID 52 (T): -3.578 0.106 3.574 -0.092 1.137 -0.064 RESID 53 (T): 2.108 -0.312 1.891 3.048 -2.831 0.401 RESID 54 (P): ----- -0.435 ----- 1.849 -0.268 ----- RESID 55 (S): -8.059 0.224 2.073 -0.273 -1.818 -1.209 RESID 56 (G): 1.036 ----- 2.079 -0.426 ----- 0.650 RESID 57 (G): -4.765 ----- -0.745 0.814 ----- -0.733 RESID 58 (G): -0.555 ----- 0.119 -1.072 ----- -0.309 RESID 59 (H): 5.850 0.240 0.304 -1.991 0.076 0.473 RESID 60 (T): 2.413 -0.059 -1.458 -1.511 0.277 0.519 RESID 61 (V): -1.264 -0.361 -0.647 -0.948 -0.615 0.373 RESID 62 (L): -2.154 0.269 0.166 -1.916 -1.827 -0.104 RESID 63 (S): 0.379 -0.558 0.698 -1.266 -1.204 0.226 RESID 64 (G): 2.758 ----- 1.367 -0.009 ----- 0.514 RESID 74 (G): ----- ----- -2.182 -0.597 ----- ----- RESID 75 (Q): -4.728 0.036 0.421 -1.444 0.190 -0.207 RESID 76 (L): 1.599 -0.111 0.308 -0.354 0.860 -0.288 RESID 77 (K): 1.691 0.146 -0.412 -2.613 2.311 1.998 RESID 78 (E): -1.658 -0.735 -0.079 0.318 -1.421 -0.051 RESID 79 (K): 0.072 -0.423 -0.228 2.455 -2.116 0.871 RESID 80 (D): 0.073 0.272 1.352 1.440 -0.783 0.518 RESID 81 (T): -0.042 0.478 0.916 1.050 -1.209 0.036 RESID 82 (L): -3.187 -0.051 -0.739 -0.216 0.984 0.213 RESID 83 (V): -2.728 0.061 -0.445 -0.199 1.827 -0.714 RESID 84 (L): 0.078 0.089 -0.732 0.013 3.071 0.478 RESID 85 (E): 1.527 -0.292 0.321 -0.290 -0.901 0.097 RESID 86 (Y): -0.690 -0.012 -0.617 -0.246 -1.778 -0.486 RESID 87 (D): 3.217 -0.226 -3.486 -0.489 -0.813 0.078 RESID 88 (N): -1.865 -0.192 -0.144 -0.469 -0.794 -0.139 RESID 89 (K): 1.404 -0.319 -0.871 -0.165 -0.255 -0.434 RESID 90 (T): -2.001 -0.522 -0.778 0.225 -0.388 -0.798 RESID 91 (Y): 0.398 -0.185 -1.227 0.028 -0.013 -0.406 RESID 92 (T): -2.829 0.170 -1.125 -0.687 0.930 -0.615 RESID 93 (Y): -3.914 0.019 -1.099 -1.593 1.428 -0.251 RESID 94 (E): 0.761 0.043 1.625 -0.023 0.201 -0.059 RESID 95 (I): 1.074 -0.508 -0.486 1.659 0.667 0.822 RESID 96 (Q): -1.189 0.407 -0.970 -2.155 0.848 1.639 RESID 97 (K): 1.728 0.037 -1.178 0.922 1.424 0.122 RESID 98 (I): 0.738 0.421 0.222 0.064 1.947 -0.100 RESID 99 (W): 2.259 -0.250 -2.402 0.686 0.775 1.076 RESID 100 (I): -2.435 -0.088 0.946 -1.196 -0.268 -0.530 RESID 101 (T): 1.386 0.242 -0.458 -1.925 0.126 0.144 RESID 102 (H): 0.101 0.771 0.488 -2.722 1.238 0.156 RESID 103 (A): -5.836 -0.211 -0.131 0.110 -0.927 -0.414 RESID 104 (D): -2.956 0.174 -0.611 -1.798 -0.754 0.116 RESID 105 (D): -0.463 -0.321 -0.094 -0.717 -1.216 -0.575 RESID 106 (R): 0.841 0.285 -0.076 -2.777 -0.650 0.804 RESID 107 (T): 0.185 0.067 -1.949 -2.561 0.558 0.621 RESID 108 (V): 1.579 -0.375 1.075 1.497 0.292 -0.725 RESID 109 (I): 0.794 -0.839 -2.831 0.908 -2.558 -0.046 RESID 110 (I): 0.858 0.320 -0.332 -1.245 3.849 -0.796 RESID 111 (K): 3.408 -0.287 0.423 1.833 -1.374 0.428 RESID 112 (K): -1.590 0.246 -0.382 -1.008 1.732 -0.443 RESID 113 (E): -1.460 0.059 -1.248 -1.088 -1.195 0.119 RESID 114 (E): -0.672 0.038 -1.634 -0.822 -0.742 -0.336 RESID 115 (P): ----- 0.004 ----- -1.012 -0.073 ----- RESID 116 (I): 7.403 0.007 -1.672 -1.545 0.511 -0.713 RESID 117 (L): -1.166 0.155 -0.668 -1.108 0.952 -0.357 RESID 118 (T): 1.913 0.367 0.410 -0.853 -1.126 -0.338 RESID 119 (L): -1.756 -0.114 -0.015 -0.775 -0.642 0.094 RESID 120 (T): -3.330 -0.021 -1.259 -2.313 0.114 -0.613 RESID 121 (T): -5.120 -0.473 1.403 -1.574 0.113 -0.606 RESID 123 (Y): -1.833 ----- ----- ----- ----- -1.085 RESID 125 (F): 5.016 0.186 -0.177 -0.300 0.160 -1.389 RESID 126 (D): -4.570 0.660 -0.084 -3.161 -0.827 0.752 RESID 127 (Y): 2.436 -0.464 -0.548 0.402 0.261 -0.691 RESID 128 (I): -1.428 0.063 -1.031 -1.027 1.016 -0.373 RESID 129 (G): -1.469 ----- -0.093 -1.225 ----- 0.046 RESID 130 (D): -0.677 0.041 -0.212 0.876 -0.652 -0.037 RESID 131 (A): 2.832 0.832 -0.133 -0.304 -0.182 0.097 RESID 133 (D): 2.553 0.776 1.489 -0.195 2.038 -0.499 RESID 134 (R): -2.399 0.332 -3.079 -0.929 1.419 0.912 RESID 135 (Y): 3.276 -0.278 -0.644 -1.741 0.821 -0.291 RESID 136 (I): 0.999 -0.153 -0.485 0.200 3.910 0.095 RESID 137 (I): -5.148 0.179 -0.646 1.263 3.856 -0.849 RESID 138 (E): -2.211 0.526 0.596 0.277 1.187 1.133 RESID 139 (A): 5.643 -0.097 -1.389 -0.826 1.048 1.621 RESID 140 (K): -0.778 -0.033 0.904 0.039 -1.748 -0.204 RESID 141 (L): 2.191 0.208 1.177 1.937 1.206 -0.713 RESID 142 (T): -1.821 0.065 0.319 -1.015 -0.764 0.749 RESID 143 (G): 0.495 ----- -1.771 1.398 ----- -0.319 RESID 144 (S): -2.835 0.114 1.132 -0.503 -0.418 0.234 RESID 145 (Y): -0.102 0.085 0.505 -0.860 -2.392 -0.653 RESID 146 (S): -1.540 -0.139 ----- 0.998 -0.175 -0.152 DATA CS_STAT_INFO N RMS: 2.878 ppm Count: 120 Average Difference: 0.497 +/- 2.846 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 134 Average Difference: 0.010 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 1.093 ppm Count: 117 Average Difference: 0.171 +/- 1.085 ppm DATA CS_STAT_INFO CA RMS: 1.460 ppm Count: 124 Average Difference: 0.346 +/- 1.424 ppm DATA CS_STAT_INFO CB RMS: 1.346 ppm Count: 113 Average Difference: -0.021 +/- 1.351 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 120 Average Difference: -0.001 +/- 0.619 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 7 (Q): N 122.485 122.485 119.940 2.545 RESID 7 (Q): CA 55.218 55.218 56.134 -0.916 RESID 7 (Q): CB 28.842 28.842 29.523 -0.681 RESID 7 (Q): H 8.175 8.175 8.592 -0.417 RESID 8 (T): N 115.244 115.244 118.618 -3.374 RESID 8 (T): HA 4.189 4.189 4.529 -0.340 RESID 8 (T): C 173.961 173.961 174.130 -0.169 RESID 8 (T): CA 61.486 61.486 61.657 -0.171 RESID 8 (T): CB 69.316 69.316 69.545 -0.229 RESID 8 (T): H 8.027 8.027 8.263 -0.236 RESID 9 (E): N 123.496 123.496 120.810 2.686 RESID 9 (E): HA 4.060 4.060 4.475 -0.415 RESID 9 (E): C 175.555 175.555 174.929 0.626 RESID 9 (E): CA 55.868 55.868 56.974 -1.106 RESID 9 (E): CB 29.611 29.611 30.519 -0.908 RESID 9 (E): H 8.225 8.225 8.231 -0.006 RESID 10 (H): N 119.084 119.084 117.876 1.208 RESID 10 (H): HA 4.384 4.384 3.917 0.467 RESID 10 (H): C 173.742 173.742 173.358 0.384 RESID 10 (H): CA 53.932 53.932 56.340 -2.408 RESID 10 (H): CB 28.922 28.922 29.715 -0.793 RESID 10 (H): H 7.357 7.357 8.504 -1.147 RESID 11 (K): N 121.509 121.509 120.396 1.113 RESID 11 (K): HA 4.469 4.469 4.388 0.081 RESID 11 (K): C 176.210 176.210 176.277 -0.067 RESID 11 (K): CA 54.245 54.245 56.623 -2.378 RESID 11 (K): CB 33.548 33.548 33.061 0.487 RESID 11 (K): H 8.409 8.409 7.983 0.426 RESID 12 (E): N 123.025 123.025 124.558 -1.533 RESID 12 (E): HA 4.240 4.240 4.250 -0.010 RESID 12 (E): C 178.023 178.023 177.092 0.931 RESID 12 (E): CA 58.350 58.350 57.973 0.377 RESID 12 (E): CB 29.254 29.254 29.723 -0.469 RESID 12 (E): H 8.929 8.929 8.838 0.091 RESID 13 (G): N 113.216 113.216 114.977 -1.761 RESID 13 (G): C 174.141 174.141 173.779 0.362 RESID 13 (G): CA 45.243 45.243 45.324 -0.081 RESID 13 (G): H 9.714 9.714 9.520 0.194 RESID 14 (E): N 120.782 120.782 119.151 1.631 RESID 14 (E): HA 4.472 4.472 4.901 -0.429 RESID 14 (E): C 176.436 176.436 175.885 0.551 RESID 14 (E): CA 55.641 55.641 54.166 1.475 RESID 14 (E): CB 30.989 30.989 33.687 -2.697 RESID 14 (E): H 8.289 8.289 7.882 0.407 RESID 15 (K): N 125.126 125.126 124.817 0.309 RESID 15 (K): HA 4.100 4.100 3.801 0.299 RESID 15 (K): C 176.970 176.970 176.804 0.166 RESID 15 (K): CA 57.098 57.098 57.751 -0.653 RESID 15 (K): CB 31.680 31.680 32.035 -0.355 RESID 15 (K): H 8.978 8.978 8.994 -0.016 RESID 16 (V): N 119.214 119.214 121.830 -2.616 RESID 16 (V): HA 4.572 4.572 4.253 0.319 RESID 16 (V): C 174.148 174.148 174.849 -0.701 RESID 16 (V): CA 60.141 60.141 61.930 -1.789 RESID 16 (V): CB 34.881 34.881 33.482 1.399 RESID 16 (V): H 8.976 8.976 8.366 0.610 RESID 17 (A): N 121.368 121.368 121.252 0.116 RESID 17 (A): HA 5.186 5.186 4.609 0.577 RESID 17 (A): C 174.664 174.664 175.117 -0.453 RESID 17 (A): CA 51.098 51.098 50.100 0.998 RESID 17 (A): CB 22.853 22.853 22.275 0.578 RESID 17 (A): H 8.069 8.069 7.479 0.590 RESID 18 (M): N 116.475 116.475 118.605 -2.130 RESID 18 (M): HA 5.303 5.303 4.951 0.352 RESID 18 (M): C 174.413 174.413 174.032 0.381 RESID 18 (M): CA 53.607 53.607 54.650 -1.042 RESID 18 (M): CB 35.038 35.038 37.763 -2.725 RESID 18 (M): H 8.142 8.142 8.172 -0.030 RESID 19 (L): N 126.244 126.244 125.695 0.549 RESID 19 (L): HA 5.268 5.268 5.210 0.058 RESID 19 (L): C 173.617 173.617 174.322 -0.705 RESID 19 (L): CA 52.851 52.851 53.660 -0.809 RESID 19 (L): CB 44.705 44.705 45.302 -0.597 RESID 19 (L): H 9.369 9.369 9.423 -0.054 RESID 20 (N): N 126.596 126.596 125.553 1.043 RESID 20 (N): HA 5.340 5.340 5.358 -0.018 RESID 20 (N): C 174.316 174.316 173.728 0.588 RESID 20 (N): CA 51.344 51.344 51.958 -0.614 RESID 20 (N): CB 40.972 40.972 41.760 -0.788 RESID 20 (N): H 10.032 10.032 9.258 0.774 RESID 21 (I): N 123.799 123.799 125.612 -1.813 RESID 21 (I): HA 4.829 4.829 4.911 -0.082 RESID 21 (I): C 174.409 174.409 174.704 -0.295 RESID 21 (I): CA 58.243 58.243 58.028 0.215 RESID 21 (I): CB 37.477 37.477 39.545 -2.068 RESID 21 (I): H 8.614 8.614 8.944 -0.330 RESID 22 (P): HA 4.178 4.178 4.434 -0.256 RESID 22 (P): CA 65.629 65.629 65.232 0.397 RESID 22 (P): CB 31.806 31.806 32.159 -0.353 RESID 23 (K): N 118.170 118.170 119.388 -1.218 RESID 23 (K): HA 3.943 3.943 4.128 -0.185 RESID 23 (K): C 177.231 177.231 177.678 -0.447 RESID 23 (K): CA 58.643 58.643 58.509 0.134 RESID 23 (K): CB 33.171 33.171 32.366 0.805 RESID 23 (K): H 9.365 9.365 8.291 1.074 RESID 24 (L): N 111.984 111.984 118.162 -6.178 RESID 24 (L): HA 4.319 4.319 4.448 -0.129 RESID 24 (L): C 175.562 175.562 176.271 -0.709 RESID 24 (L): CA 52.965 52.965 54.546 -1.581 RESID 24 (L): CB 42.473 42.473 41.686 0.787 RESID 24 (L): H 6.919 6.919 8.004 -1.085 RESID 25 (K): N 115.814 115.814 117.253 -1.439 RESID 25 (K): HA 3.849 3.849 4.111 -0.262 RESID 25 (K): C 175.297 175.297 175.418 -0.121 RESID 25 (K): CA 56.598 56.598 57.165 -0.567 RESID 25 (K): CB 28.918 28.918 29.388 -0.470 RESID 25 (K): H 7.912 7.912 7.712 0.200 RESID 26 (K): N 115.145 115.145 118.472 -3.327 RESID 26 (K): HA 4.559 4.559 4.475 0.084 RESID 26 (K): C 173.961 173.961 173.625 0.336 RESID 26 (K): CA 53.788 53.788 55.113 -1.325 RESID 26 (K): CB 37.483 37.483 35.945 1.538 RESID 26 (K): H 6.765 6.765 8.658 -1.893 RESID 27 (K): N 119.758 119.758 118.659 1.099 RESID 27 (K): HA 5.452 5.452 5.149 0.303 RESID 27 (K): C 175.482 175.482 174.797 0.685 RESID 27 (K): CA 53.883 53.883 55.181 -1.298 RESID 27 (K): CB 35.855 35.855 36.347 -0.492 RESID 27 (K): H 7.885 7.885 7.745 0.140 RESID 28 (F): N 119.077 119.077 119.967 -0.890 RESID 28 (F): HA 4.871 4.871 4.873 -0.002 RESID 28 (F): C 175.477 175.477 174.796 0.681 RESID 28 (F): CA 56.100 56.100 56.973 -0.873 RESID 28 (F): CB 42.734 42.734 43.897 -1.163 RESID 28 (F): H 9.397 9.397 9.526 -0.129 RESID 29 (S): N 121.189 121.189 118.645 2.544 RESID 29 (S): HA 4.848 4.848 4.610 0.238 RESID 29 (S): C 172.010 172.010 173.374 -1.364 RESID 29 (S): CA 59.961 59.961 58.133 1.828 RESID 29 (S): CB 64.433 64.433 63.765 0.668 RESID 29 (S): H 9.010 9.010 8.844 0.166 RESID 30 (I): N 120.881 120.881 126.593 -5.712 RESID 30 (I): HA 4.942 4.942 4.106 0.836 RESID 30 (I): C 174.874 174.874 174.921 -0.047 RESID 30 (I): CA 57.775 57.775 59.326 -1.551 RESID 30 (I): CB 38.001 38.001 36.824 1.177 RESID 30 (I): H 8.084 8.084 8.488 -0.404 RESID 31 (Y): N 127.573 127.573 127.293 0.280 RESID 31 (Y): HA 5.299 5.299 4.913 0.386 RESID 31 (Y): C 174.806 174.806 175.754 -0.948 RESID 31 (Y): CA 56.120 56.120 56.688 -0.568 RESID 31 (Y): CB 41.139 41.139 40.453 0.686 RESID 31 (Y): H 9.174 9.174 8.423 0.751 RESID 32 (W): N 121.993 121.993 125.498 -3.505 RESID 32 (W): HA 4.583 4.583 4.458 0.125 RESID 32 (W): C 175.194 175.194 175.827 -0.633 RESID 32 (W): CA 57.396 57.396 59.476 -2.080 RESID 32 (W): CB 29.670 29.670 30.434 -0.764 RESID 32 (W): H 9.007 9.007 9.352 -0.345 RESID 33 (G): N 120.470 120.470 113.538 6.932 RESID 33 (G): C 171.936 171.936 171.727 0.209 RESID 33 (G): CA 44.532 44.532 44.173 0.359 RESID 33 (G): H 7.758 7.758 7.901 -0.143 RESID 34 (A): N 120.239 120.239 124.361 -4.122 RESID 34 (A): HA 4.447 4.447 4.548 -0.101 RESID 34 (A): C 176.174 176.174 176.442 -0.268 RESID 34 (A): CA 49.913 49.913 50.766 -0.853 RESID 34 (A): CB 18.955 18.955 20.010 -1.055 RESID 34 (A): H 7.883 7.883 8.240 -0.357 RESID 35 (D): N 118.828 118.828 126.014 -7.186 RESID 35 (D): HA 4.450 4.450 4.680 -0.230 RESID 35 (D): C 175.990 175.990 176.067 -0.077 RESID 35 (D): CA 53.030 53.030 53.472 -0.442 RESID 35 (D): CB 41.508 41.508 41.270 0.238 RESID 35 (D): H 7.944 7.944 8.387 -0.443 RESID 36 (D): N 121.051 121.051 122.445 -1.394 RESID 36 (D): HA 4.335 4.335 4.395 -0.060 RESID 36 (D): C 177.296 177.296 176.755 0.541 RESID 36 (D): CA 55.183 55.183 54.130 1.053 RESID 36 (D): CB 39.837 39.837 40.523 -0.686 RESID 36 (D): H 8.509 8.509 8.239 0.270 RESID 37 (A): N 119.568 119.568 122.556 -2.988 RESID 37 (A): HA 4.060 4.060 4.175 -0.115 RESID 37 (A): C 179.598 179.598 178.369 1.229 RESID 37 (A): CA 53.967 53.967 53.635 0.333 RESID 37 (A): CB 18.009 18.009 18.630 -0.621 RESID 37 (A): H 8.169 8.169 7.950 0.219 RESID 38 (T): HA 3.850 3.850 4.281 -0.431 RESID 38 (T): CA 68.437 68.437 61.182 7.255 RESID 38 (T): CB 72.916 72.916 70.192 2.724 RESID 38 (T): H 7.621 7.621 7.601 0.020 RESID 42 (G): N 106.310 106.310 110.542 -4.232 RESID 42 (G): CA 46.480 46.480 45.451 1.029 RESID 43 (V): N 121.961 121.961 120.860 1.101 RESID 43 (V): HA 4.481 4.481 4.641 -0.160 RESID 43 (V): C 174.308 174.308 173.623 0.685 RESID 43 (V): CA 61.079 61.079 61.577 -0.498 RESID 43 (V): CB 32.911 32.911 33.011 -0.100 RESID 43 (V): H 8.247 8.247 7.905 0.342 RESID 44 (G): N 114.325 114.325 114.183 0.142 RESID 44 (G): C 172.465 172.465 171.711 0.754 RESID 44 (G): CA 43.458 43.458 43.873 -0.415 RESID 44 (G): H 9.063 9.063 8.262 0.801 RESID 45 (M): N 125.031 125.031 120.689 4.342 RESID 45 (M): HA 4.742 4.742 5.508 -0.766 RESID 45 (M): C 173.873 173.873 174.918 -1.045 RESID 45 (M): CA 54.084 54.084 51.640 2.444 RESID 45 (M): CB 34.548 34.548 35.097 -0.549 RESID 45 (M): H 8.966 8.966 8.937 0.029 RESID 46 (F): N 127.637 127.637 127.775 -0.138 RESID 46 (F): HA 3.611 3.611 4.221 -0.610 RESID 46 (F): C 175.023 175.023 173.908 1.115 RESID 46 (F): CA 59.286 59.286 59.132 0.154 RESID 46 (F): CB 40.644 40.644 39.967 0.677 RESID 46 (F): H 8.790 8.790 8.380 0.410 RESID 47 (V): N 130.695 130.695 126.487 4.208 RESID 47 (V): HA 3.663 3.663 3.824 -0.161 RESID 47 (V): C 174.235 174.235 174.385 -0.150 RESID 47 (V): CA 61.455 61.455 61.438 0.018 RESID 47 (V): CB 32.002 32.002 32.700 -0.699 RESID 47 (V): H 7.942 7.942 7.290 0.652 RESID 48 (S): N 120.391 120.391 123.637 -3.246 RESID 48 (S): HA 4.626 4.626 4.532 0.094 RESID 48 (S): C 173.167 173.167 173.979 -0.812 RESID 48 (S): CA 57.384 57.384 57.506 -0.122 RESID 48 (S): CB 65.720 65.720 65.278 0.441 RESID 48 (S): H 7.971 7.971 8.362 -0.391 RESID 49 (D): N 117.498 117.498 119.734 -2.236 RESID 49 (D): HA 4.603 4.603 4.678 -0.075 RESID 49 (D): C 174.539 174.539 176.288 -1.749 RESID 49 (D): CA 55.222 55.222 55.459 -0.237 RESID 49 (D): CB 40.206 40.206 40.734 -0.528 RESID 49 (D): H 8.701 8.701 8.740 -0.039 RESID 50 (V): N 109.465 109.465 112.312 -2.847 RESID 50 (V): HA 4.455 4.455 4.564 -0.109 RESID 50 (V): C 174.487 174.487 176.052 -1.565 RESID 50 (V): CA 60.840 60.840 62.404 -1.564 RESID 50 (V): CB 32.067 32.067 33.060 -0.993 RESID 50 (V): H 7.770 7.770 7.434 0.336 RESID 51 (T): N 110.572 110.572 115.086 -4.514 RESID 51 (T): HA 5.293 5.293 4.645 0.648 RESID 51 (T): C 174.591 174.591 174.950 -0.359 RESID 51 (T): CA 58.487 58.487 61.663 -3.176 RESID 51 (T): CB 71.674 71.674 70.154 1.520 RESID 51 (T): H 7.095 7.095 7.989 -0.894 RESID 52 (T): N 109.706 109.706 115.435 -5.729 RESID 52 (T): HA 4.988 4.988 4.854 0.134 RESID 52 (T): C 177.060 177.060 172.964 4.096 RESID 52 (T): CA 59.777 59.777 60.703 -0.926 RESID 52 (T): CB 72.911 72.911 70.599 2.312 RESID 52 (T): H 8.836 8.836 9.001 -0.165 RESID 53 (T): N 113.970 113.970 114.294 -0.324 RESID 53 (T): HA 4.601 4.601 4.895 -0.294 RESID 53 (T): C 176.085 176.085 173.297 2.788 RESID 53 (T): CA 60.920 60.920 58.783 2.137 RESID 53 (T): CB 67.192 67.192 69.665 -2.473 RESID 53 (T): H 8.857 8.857 8.387 0.470 RESID 54 (P): HA 4.023 4.023 4.471 -0.448 RESID 54 (P): CA 64.658 64.658 62.529 2.129 RESID 54 (P): CB 29.665 29.665 30.331 -0.666 RESID 55 (S): N 105.932 105.932 117.189 -11.257 RESID 55 (S): HA 4.448 4.448 4.317 0.131 RESID 55 (S): C 176.253 176.253 173.758 2.495 RESID 55 (S): CA 58.086 58.086 57.851 0.235 RESID 55 (S): CB 62.950 62.950 64.879 -1.929 RESID 55 (S): H 6.879 6.879 7.829 -0.950 RESID 56 (G): N 109.826 109.826 108.873 0.953 RESID 56 (G): C 175.832 175.832 174.297 1.535 RESID 56 (G): CA 45.213 45.213 45.479 -0.266 RESID 56 (G): H 7.733 7.733 7.349 0.384 RESID 57 (G): N 105.805 105.805 111.016 -5.211 RESID 57 (G): C 172.905 172.905 173.469 -0.564 RESID 57 (G): CA 46.480 46.480 45.586 0.895 RESID 57 (G): H 7.481 7.481 8.661 -1.180 RESID 58 (G): N 109.086 109.086 109.191 -0.105 RESID 58 (G): C 172.807 172.807 172.315 0.492 RESID 58 (G): CA 43.642 43.642 44.321 -0.679 RESID 58 (G): H 7.549 7.549 7.958 -0.409 RESID 59 (H): N 127.776 127.776 120.991 6.785 RESID 59 (H): HA 5.162 5.162 4.938 0.224 RESID 59 (H): C 174.930 174.930 174.149 0.781 RESID 59 (H): CA 52.820 52.820 55.120 -2.300 RESID 59 (H): CB 30.250 30.250 30.634 -0.384 RESID 59 (H): H 9.517 9.517 8.787 0.730 RESID 60 (T): N 127.768 127.768 124.523 3.245 RESID 60 (T): HA 4.870 4.870 5.131 -0.261 RESID 60 (T): C 171.847 171.847 173.284 -1.437 RESID 60 (T): CA 61.358 61.358 61.540 -0.182 RESID 60 (T): CB 69.821 69.821 70.004 -0.183 RESID 60 (T): H 9.769 9.769 9.407 0.362 RESID 61 (V): N 126.493 126.493 127.825 -1.332 RESID 61 (V): HA 4.641 4.641 4.854 -0.213 RESID 61 (V): C 173.794 173.794 174.495 -0.701 RESID 61 (V): CA 59.808 59.808 61.450 -1.642 RESID 61 (V): CB 33.334 33.334 34.025 -0.691 RESID 61 (V): H 8.534 8.534 8.150 0.384 RESID 62 (L): N 126.342 126.342 128.933 -2.591 RESID 62 (L): HA 5.345 5.345 5.481 -0.136 RESID 62 (L): C 175.554 175.554 175.697 -0.143 RESID 62 (L): CA 51.143 51.143 52.918 -1.775 RESID 62 (L): CB 43.344 43.344 45.267 -1.923 RESID 62 (L): H 9.284 9.284 9.440 -0.156 RESID 63 (S): N 116.370 116.370 115.358 1.012 RESID 63 (S): HA 5.328 5.328 5.797 -0.469 RESID 63 (S): C 174.576 174.576 173.638 0.938 RESID 63 (S): CA 54.893 54.893 56.613 -1.720 RESID 63 (S): CB 64.901 64.901 66.698 -1.797 RESID 63 (S): H 9.117 9.117 8.797 0.320 RESID 64 (G): N 111.783 111.783 107.365 4.418 RESID 64 (G): C 173.058 173.058 171.840 1.218 RESID 64 (G): CA 45.547 45.547 45.017 0.530 RESID 64 (G): H 8.723 8.723 8.336 0.387 RESID 74 (G): C 173.703 173.703 175.475 -1.772 RESID 74 (G): CA 45.507 45.507 45.106 0.401 RESID 75 (Q): N 116.093 116.093 118.468 -2.375 RESID 75 (Q): HA 4.229 4.229 4.164 0.065 RESID 75 (Q): C 177.319 177.319 176.148 1.171 RESID 75 (Q): CA 56.016 56.016 57.300 -1.284 RESID 75 (Q): CB 29.310 29.310 29.535 -0.225 RESID 75 (Q): H 7.598 7.598 7.316 0.282 RESID 76 (L): N 117.894 117.894 115.845 2.049 RESID 76 (L): HA 4.373 4.373 4.690 -0.317 RESID 76 (L): C 175.639 175.639 174.757 0.882 RESID 76 (L): CA 54.578 54.578 54.072 0.506 RESID 76 (L): CB 41.720 41.720 40.951 0.769 RESID 76 (L): H 7.285 7.285 7.520 -0.235 RESID 77 (K): N 122.287 122.287 119.579 2.708 RESID 77 (K): HA 4.545 4.545 4.375 0.170 RESID 77 (K): C 175.553 175.553 175.893 -0.340 RESID 77 (K): CA 53.336 53.336 56.131 -2.795 RESID 77 (K): CB 36.380 36.380 34.675 1.705 RESID 77 (K): H 9.513 9.513 7.661 1.852 RESID 78 (E): N 118.949 118.949 120.945 -1.996 RESID 78 (E): HA 3.523 3.523 4.404 -0.881 RESID 78 (E): C 177.053 177.053 177.206 -0.153 RESID 78 (E): CA 59.205 59.205 59.193 0.012 RESID 78 (E): CB 28.284 28.284 29.668 -1.384 RESID 78 (E): H 8.900 8.900 8.973 -0.073 RESID 79 (K): N 114.843 114.843 115.679 -0.836 RESID 79 (K): HA 3.751 3.751 4.315 -0.564 RESID 79 (K): C 176.434 176.434 176.334 0.100 RESID 79 (K): CA 59.231 59.231 56.756 2.475 RESID 79 (K): CB 29.657 29.657 32.337 -2.680 RESID 79 (K): H 8.909 8.909 7.966 0.943 RESID 80 (D): N 119.664 119.664 120.588 -0.924 RESID 80 (D): HA 4.946 4.946 4.638 0.308 RESID 80 (D): C 175.886 175.886 174.625 1.261 RESID 80 (D): CA 55.661 55.661 54.811 0.850 RESID 80 (D): CB 41.782 41.782 42.123 -0.341 RESID 80 (D): H 8.052 8.052 7.609 0.443 RESID 81 (T): N 111.597 111.597 113.357 -1.760 RESID 81 (T): HA 5.321 5.321 4.854 0.467 RESID 81 (T): C 174.221 174.221 173.081 1.140 RESID 81 (T): CA 61.103 61.103 60.890 0.213 RESID 81 (T): CB 71.264 71.264 71.618 -0.354 RESID 81 (T): H 8.083 8.083 8.288 -0.205 RESID 82 (L): N 120.358 120.358 124.266 -3.908 RESID 82 (L): HA 4.836 4.836 4.826 0.010 RESID 82 (L): C 174.850 174.850 175.602 -0.752 RESID 82 (L): CA 53.721 53.721 53.950 -0.229 RESID 82 (L): CB 45.655 45.655 44.423 1.232 RESID 82 (L): H 8.684 8.684 8.760 -0.076 RESID 83 (V): N 121.834 121.834 123.434 -1.600 RESID 83 (V): HA 5.269 5.269 5.243 0.026 RESID 83 (V): C 174.766 174.766 175.199 -0.433 RESID 83 (V): CA 61.157 61.157 61.017 0.140 RESID 83 (V): CB 34.923 34.923 33.364 1.559 RESID 83 (V): H 8.670 8.670 9.079 -0.409 RESID 84 (L): N 129.811 129.811 130.005 -0.194 RESID 84 (L): HA 5.647 5.647 5.001 0.646 RESID 84 (L): C 175.644 175.644 175.971 -0.327 RESID 84 (L): CA 53.160 53.160 54.149 -0.989 RESID 84 (L): CB 46.815 46.815 43.504 3.311 RESID 84 (L): H 10.025 10.025 9.387 0.638 RESID 85 (E): N 125.273 125.273 124.054 1.219 RESID 85 (E): HA 5.293 5.293 5.549 -0.256 RESID 85 (E): C 175.910 175.910 175.353 0.557 RESID 85 (E): CA 54.716 54.716 54.955 -0.239 RESID 85 (E): CB 30.904 30.904 31.496 -0.592 RESID 85 (E): H 9.117 9.117 8.846 0.271 RESID 86 (Y): N 125.299 125.299 125.544 -0.245 RESID 86 (Y): HA 4.825 4.825 4.762 0.063 RESID 86 (Y): C 174.077 174.077 174.738 -0.661 RESID 86 (Y): CA 57.516 57.516 58.140 -0.624 RESID 86 (Y): CB 41.720 41.720 42.410 -0.690 RESID 86 (Y): H 9.056 9.056 9.179 -0.123 RESID 87 (D): N 131.006 131.006 128.054 2.952 RESID 87 (D): HA 3.921 3.921 4.389 -0.468 RESID 87 (D): C 171.773 171.773 175.563 -3.790 RESID 87 (D): CA 54.613 54.613 54.902 -0.289 RESID 87 (D): CB 39.659 39.659 40.299 -0.640 RESID 87 (D): H 9.071 9.071 9.083 -0.012 RESID 88 (N): N 109.843 109.843 110.383 -0.540 RESID 88 (N): HA 4.159 4.159 4.364 -0.205 RESID 88 (N): C 173.995 173.995 174.180 -0.185 RESID 88 (N): CA 54.528 54.528 55.156 -0.628 RESID 88 (N): CB 37.383 37.383 37.841 -0.458 RESID 88 (N): H 8.613 8.613 8.761 -0.148 RESID 89 (K): N 119.021 119.021 119.831 -0.810 RESID 89 (K): HA 4.714 4.714 4.773 -0.059 RESID 89 (K): C 174.644 174.644 175.312 -0.668 RESID 89 (K): CA 55.133 55.133 55.653 -0.520 RESID 89 (K): CB 36.460 36.460 35.108 1.352 RESID 89 (K): H 7.903 7.903 7.654 0.249 RESID 90 (T): N 117.141 117.141 118.073 -0.932 RESID 90 (T): HA 4.819 4.819 5.354 -0.535 RESID 90 (T): C 172.823 172.823 173.929 -1.106 RESID 90 (T): CA 61.745 61.745 61.099 0.646 RESID 90 (T): CB 69.709 69.709 69.874 -0.165 RESID 90 (T): H 8.451 8.451 8.444 0.007 RESID 91 (Y): N 127.333 127.333 126.397 0.936 RESID 91 (Y): HA 4.620 4.620 4.946 -0.326 RESID 91 (Y): C 174.313 174.313 175.710 -1.397 RESID 91 (Y): CA 56.764 56.764 56.363 0.401 RESID 91 (Y): CB 41.054 41.054 41.508 -0.454 RESID 91 (Y): H 9.552 9.552 9.879 -0.327 RESID 92 (T): N 117.709 117.709 117.722 -0.013 RESID 92 (T): HA 4.941 4.941 4.835 0.106 RESID 92 (T): C 172.464 172.464 173.426 -0.962 RESID 92 (T): CA 61.320 61.320 61.247 0.073 RESID 92 (T): CB 69.546 69.546 69.197 0.349 RESID 92 (T): H 8.705 8.705 9.268 -0.563 RESID 93 (Y): N 122.946 122.946 125.154 -2.208 RESID 93 (Y): HA 5.431 5.431 5.326 0.105 RESID 93 (Y): C 174.846 174.846 175.362 -0.516 RESID 93 (Y): CA 55.804 55.804 56.531 -0.727 RESID 93 (Y): CB 42.627 42.627 42.809 -0.182 RESID 93 (Y): H 9.381 9.381 9.705 -0.324 RESID 94 (E): N 121.240 121.240 120.595 0.645 RESID 94 (E): HA 4.901 4.901 5.025 -0.124 RESID 94 (E): C 177.060 177.060 175.299 1.761 RESID 94 (E): CA 54.073 54.073 54.442 -0.369 RESID 94 (E): CB 33.787 33.787 34.402 -0.615 RESID 94 (E): H 9.100 9.100 9.075 0.025 RESID 95 (I): N 128.525 128.525 126.302 2.223 RESID 95 (I): HA 3.737 3.737 4.126 -0.389 RESID 95 (I): C 176.261 176.261 176.686 -0.425 RESID 95 (I): CA 64.664 64.664 63.544 1.120 RESID 95 (I): CB 37.472 37.472 37.318 0.154 RESID 95 (I): H 9.293 9.293 8.425 0.868 RESID 96 (Q): N 127.221 127.221 128.144 -0.923 RESID 96 (Q): HA 4.831 4.831 4.407 0.424 RESID 96 (Q): C 174.674 174.674 175.946 -1.272 RESID 96 (Q): CA 54.632 54.632 57.272 -2.640 RESID 96 (Q): CB 31.165 31.165 30.283 0.882 RESID 96 (Q): H 10.106 10.106 8.676 1.430 RESID 97 (K): N 120.717 120.717 118.613 2.104 RESID 97 (K): HA 4.658 4.658 4.632 0.026 RESID 97 (K): C 173.200 173.200 174.251 -1.051 RESID 97 (K): CA 56.528 56.528 55.534 0.994 RESID 97 (K): CB 36.462 36.462 35.462 1.000 RESID 97 (K): H 7.958 7.958 7.590 0.368 RESID 98 (I): N 125.089 125.089 123.679 1.410 RESID 98 (I): HA 5.221 5.221 4.715 0.506 RESID 98 (I): C 175.821 175.821 175.658 0.163 RESID 98 (I): CA 60.078 60.078 60.062 0.016 RESID 98 (I): CB 42.082 42.082 40.108 1.974 RESID 98 (I): H 8.458 8.458 8.491 -0.033 RESID 99 (W): N 129.003 129.003 126.329 2.674 RESID 99 (W): HA 4.661 4.661 4.960 -0.299 RESID 99 (W): C 170.353 170.353 172.851 -2.498 RESID 99 (W): CA 56.388 56.388 55.802 0.586 RESID 99 (W): CB 31.158 31.158 30.462 0.696 RESID 99 (W): H 9.291 9.291 8.180 1.111 RESID 100 (I): N 117.739 117.739 119.053 -1.314 RESID 100 (I): HA 4.616 4.616 4.310 0.306 RESID 100 (I): C 176.258 176.258 174.999 1.259 RESID 100 (I): CA 58.973 58.973 60.143 -1.170 RESID 100 (I): CB 40.734 40.734 40.032 0.702 RESID 100 (I): H 7.778 7.778 8.291 -0.513 RESID 101 (T): N 120.676 120.676 119.179 1.497 RESID 101 (T): HA 4.755 4.755 4.824 -0.069 RESID 101 (T): C 172.069 172.069 172.909 -0.840 RESID 101 (T): CA 57.557 57.557 59.098 -1.541 RESID 101 (T): CB 70.656 70.656 72.046 -1.390 RESID 101 (T): H 8.587 8.587 8.669 -0.082 RESID 102 (H): N 119.885 119.885 119.788 0.097 RESID 102 (H): HA 5.401 5.401 4.640 0.761 RESID 102 (H): C 176.781 176.781 176.216 0.565 RESID 102 (H): CA 54.482 54.482 55.670 -1.188 RESID 102 (H): CB 31.240 31.240 30.595 0.645 RESID 102 (H): H 8.194 8.194 8.285 -0.091 RESID 103 (A): N 121.632 121.632 123.430 -1.798 RESID 103 (A): HA 3.710 3.710 4.087 -0.377 RESID 103 (A): C 177.587 177.587 176.633 0.954 RESID 103 (A): CA 54.899 54.899 53.913 0.985 RESID 103 (A): CB 17.981 17.981 18.826 -0.845 RESID 103 (A): H 8.405 8.405 9.085 -0.680 RESID 104 (D): N 114.513 114.513 115.703 -1.190 RESID 104 (D): HA 4.603 4.603 4.675 -0.072 RESID 104 (D): C 175.283 175.283 175.156 0.127 RESID 104 (D): CA 53.070 53.070 52.751 0.319 RESID 104 (D): CB 40.034 40.034 41.098 -1.064 RESID 104 (D): H 8.314 8.314 7.952 0.362 RESID 105 (D): N 119.184 119.184 121.184 -2.000 RESID 105 (D): HA 4.170 4.170 4.727 -0.557 RESID 105 (D): C 177.674 177.674 177.094 0.580 RESID 105 (D): CA 54.268 54.268 52.759 1.509 RESID 105 (D): CB 39.846 39.846 41.000 -1.154 RESID 105 (D): H 7.043 7.043 7.653 -0.610 RESID 106 (R): N 127.998 127.998 127.365 0.633 RESID 106 (R): HA 4.368 4.368 4.046 0.322 RESID 106 (R): C 177.709 177.709 178.079 -0.370 RESID 106 (R): CA 55.888 55.888 58.934 -3.046 RESID 106 (R): CB 29.264 29.264 29.677 -0.413 RESID 106 (R): H 8.921 8.921 8.012 0.909 RESID 107 (T): N 111.880 111.880 112.867 -0.987 RESID 107 (T): HA 4.139 4.139 4.012 0.127 RESID 107 (T): C 173.548 173.548 175.486 -1.938 RESID 107 (T): CA 62.350 62.350 65.370 -3.020 RESID 107 (T): CB 68.935 68.935 68.141 0.794 RESID 107 (T): H 8.857 8.857 8.121 0.736 RESID 108 (V): N 118.971 118.971 116.214 2.757 RESID 108 (V): HA 3.942 3.942 4.207 -0.265 RESID 108 (V): C 176.853 176.853 175.542 1.311 RESID 108 (V): CA 63.878 63.878 63.733 0.145 RESID 108 (V): CB 32.470 32.470 33.003 -0.533 RESID 108 (V): H 6.811 6.811 7.356 -0.545 RESID 109 (I): N 120.334 120.334 118.234 2.100 RESID 109 (I): HA 3.438 3.438 4.308 -0.870 RESID 109 (I): C 173.191 173.191 175.971 -2.780 RESID 109 (I): CA 60.963 60.963 59.812 1.151 RESID 109 (I): CB 33.933 33.933 36.574 -2.641 RESID 109 (I): H 8.053 8.053 8.081 -0.028 RESID 110 (I): N 118.981 118.981 118.913 0.068 RESID 110 (I): HA 4.542 4.542 4.481 0.061 RESID 110 (I): C 174.405 174.405 175.019 -0.614 RESID 110 (I): CA 57.932 57.932 59.125 -1.193 RESID 110 (I): CB 42.146 42.146 38.488 3.658 RESID 110 (I): H 6.877 6.877 7.606 -0.729 RESID 111 (K): N 123.307 123.307 120.288 3.019 RESID 111 (K): HA 4.609 4.609 4.580 0.029 RESID 111 (K): C 176.528 176.528 176.180 0.348 RESID 111 (K): CA 56.695 56.695 56.108 0.587 RESID 111 (K): CB 33.092 33.092 33.580 -0.487 RESID 111 (K): H 8.492 8.492 8.094 0.398 RESID 112 (K): N 121.425 121.425 124.577 -3.152 RESID 112 (K): HA 4.706 4.706 4.428 0.278 RESID 112 (K): C 175.996 175.996 176.258 -0.262 RESID 112 (K): CA 53.271 53.271 55.187 -1.916 RESID 112 (K): CB 36.089 36.089 34.664 1.425 RESID 112 (K): H 8.351 8.351 8.694 -0.343 RESID 113 (E): N 119.533 119.533 121.794 -2.261 RESID 113 (E): HA 4.372 4.372 4.408 -0.036 RESID 113 (E): C 174.477 174.477 175.660 -1.183 RESID 113 (E): CA 55.175 55.175 56.286 -1.111 RESID 113 (E): CB 29.097 29.097 29.921 -0.824 RESID 113 (E): H 8.815 8.815 8.739 0.076 RESID 114 (E): N 117.843 117.843 117.550 0.293 RESID 114 (E): HA 4.701 4.701 4.629 0.072 RESID 114 (E): C 172.378 172.378 173.869 -1.491 RESID 114 (E): CA 52.633 52.633 53.370 -0.737 RESID 114 (E): CB 30.487 30.487 30.575 -0.088 RESID 114 (E): H 7.426 7.426 7.674 -0.248 RESID 115 (P): HA 4.725 4.725 5.127 -0.402 RESID 115 (P): CA 62.352 62.352 62.965 -0.613 RESID 115 (P): CB 30.706 30.706 31.351 -0.645 RESID 116 (I): N 130.464 130.464 124.231 6.233 RESID 116 (I): HA 4.785 4.785 5.001 -0.216 RESID 116 (I): C 172.992 172.992 174.173 -1.181 RESID 116 (I): CA 56.976 56.976 58.900 -1.924 RESID 116 (I): CB 41.420 41.420 42.304 -0.884 RESID 116 (I): H 7.830 7.830 8.847 -1.017 RESID 117 (L): N 128.504 128.504 128.411 0.093 RESID 117 (L): HA 5.307 5.307 5.153 0.154 RESID 117 (L): C 174.488 174.488 175.162 -0.674 RESID 117 (L): CA 52.062 52.062 53.209 -1.147 RESID 117 (L): CB 45.447 45.447 44.663 0.784 RESID 117 (L): H 8.838 8.838 8.919 -0.081 RESID 118 (T): N 125.436 125.436 123.531 1.905 RESID 118 (T): HA 5.417 5.417 4.807 0.610 RESID 118 (T): C 173.169 173.169 172.665 0.504 RESID 118 (T): CA 60.596 60.596 62.310 -1.714 RESID 118 (T): CB 68.558 68.558 69.888 -1.330 RESID 118 (T): H 8.938 8.938 9.129 -0.191 RESID 119 (L): N 128.310 128.310 130.336 -2.026 RESID 119 (L): HA 5.103 5.103 5.079 0.024 RESID 119 (L): C 174.404 174.404 174.810 -0.406 RESID 119 (L): CA 52.439 52.439 52.906 -0.467 RESID 119 (L): CB 44.373 44.373 45.004 -0.631 RESID 119 (L): H 9.280 9.280 9.106 0.174 RESID 120 (T): N 117.635 117.635 120.308 -2.673 RESID 120 (T): HA 5.590 5.590 5.420 0.170 RESID 120 (T): C 172.735 172.735 174.217 -1.482 RESID 120 (T): CA 57.360 57.360 59.730 -2.370 RESID 120 (T): CB 70.136 70.136 70.270 -0.134 RESID 120 (T): H 8.640 8.640 9.333 -0.693 RESID 121 (T): N 116.149 116.149 118.238 -2.089 RESID 121 (T): HA 4.766 4.766 4.859 -0.093 RESID 121 (T): C 174.145 174.145 173.915 0.230 RESID 121 (T): CA 59.550 59.550 60.566 -1.016 RESID 121 (T): CB 71.701 71.701 70.347 1.354 RESID 121 (T): H 8.374 8.374 8.898 -0.524 RESID 123 (Y): N 121.847 121.847 123.401 -1.554 RESID 123 (Y): H 7.461 7.461 8.154 -0.693 RESID 125 (F): N 120.754 120.754 119.788 0.966 RESID 125 (F): HA 4.420 4.420 4.311 0.109 RESID 125 (F): C 176.083 176.083 175.615 0.468 RESID 125 (F): CA 58.918 58.918 59.965 -1.047 RESID 125 (F): CB 38.624 38.624 38.563 0.061 RESID 125 (F): H 7.334 7.334 8.112 -0.778 RESID 126 (D): N 114.938 114.938 117.403 -2.465 RESID 126 (D): HA 4.548 4.548 4.491 0.057 RESID 126 (D): C 175.285 175.285 176.182 -0.897 RESID 126 (D): CA 51.974 51.974 54.591 -2.617 RESID 126 (D): CB 39.454 39.454 40.168 -0.714 RESID 126 (D): H 8.179 8.179 7.096 1.083 RESID 127 (Y): N 121.170 121.170 121.758 -0.588 RESID 127 (Y): HA 3.947 3.947 4.136 -0.189 RESID 127 (Y): C 175.022 175.022 175.235 -0.213 RESID 127 (Y): CA 58.734 58.734 59.557 -0.823 RESID 127 (Y): CB 39.330 39.330 38.779 0.551 RESID 127 (Y): H 7.196 7.196 7.483 -0.287 RESID 128 (I): N 127.293 127.293 118.116 9.177 RESID 128 (I): HA 4.081 4.081 3.721 0.360 RESID 128 (I): C 174.579 174.579 174.740 -0.161 RESID 128 (I): CA 60.165 60.165 61.460 -1.295 RESID 128 (I): CB 37.120 37.120 36.106 1.014 RESID 128 (I): H 7.634 7.634 7.760 -0.126 RESID 129 (G): N 114.862 114.862 113.856 1.006 RESID 129 (G): C 172.992 172.992 173.140 -0.148 RESID 129 (G): CA 43.458 43.458 44.926 -1.468 RESID 129 (G): H 8.150 8.150 8.324 -0.174 RESID 130 (D): N 122.165 122.165 125.810 -3.645 RESID 130 (D): HA 4.639 4.639 4.655 -0.016 RESID 130 (D): C 174.579 174.579 174.916 -0.337 RESID 130 (D): CA 53.344 53.344 52.647 0.697 RESID 130 (D): CB 39.979 39.979 41.028 -1.049 RESID 130 (D): H 8.541 8.541 8.708 -0.167 RESID 131 (A): N 129.087 129.087 127.902 1.185 RESID 131 (A): HA 3.673 3.673 3.418 0.255 RESID 131 (A): C 176.791 176.791 176.308 0.483 RESID 131 (A): CA 50.186 50.186 49.922 0.264 RESID 131 (A): CB 17.692 17.692 18.353 -0.661 RESID 131 (A): H 8.280 8.280 7.940 0.340 RESID 133 (D): N 117.477 117.477 117.981 -0.504 RESID 133 (D): HA 5.512 5.512 4.824 0.688 RESID 133 (D): C 175.988 175.988 175.845 0.143 RESID 133 (D): CA 53.067 53.067 53.581 -0.514 RESID 133 (D): CB 45.102 45.102 42.186 2.916 RESID 133 (D): H 7.355 7.355 7.910 -0.555 RESID 134 (R): N 120.986 120.986 120.322 0.664 RESID 134 (R): HA 4.871 4.871 4.687 0.184 RESID 134 (R): C 172.288 172.288 175.037 -2.749 RESID 134 (R): CA 53.958 53.958 55.047 -1.089 RESID 134 (R): CB 33.787 33.787 32.428 1.359 RESID 134 (R): H 9.308 9.308 9.038 0.270 RESID 135 (Y): N 127.342 127.342 126.704 0.638 RESID 135 (Y): HA 4.037 4.037 4.375 -0.338 RESID 135 (Y): C 173.811 173.811 174.661 -0.850 RESID 135 (Y): CA 57.419 57.419 59.866 -2.447 RESID 135 (Y): CB 40.515 40.515 39.696 0.819 RESID 135 (Y): H 8.867 8.867 8.298 0.569 RESID 136 (I): N 128.458 128.458 125.791 2.667 RESID 136 (I): HA 4.133 4.133 4.365 -0.232 RESID 136 (I): C 173.610 173.610 173.748 -0.138 RESID 136 (I): CA 58.968 58.968 58.917 0.051 RESID 136 (I): CB 40.998 40.998 38.846 2.152 RESID 136 (I): H 8.569 8.569 8.383 0.186 RESID 137 (I): N 123.623 123.623 128.668 -5.045 RESID 137 (I): HA 4.330 4.330 4.075 0.255 RESID 137 (I): C 173.524 173.524 173.746 -0.222 RESID 137 (I): CA 59.873 59.873 59.739 0.134 RESID 137 (I): CB 40.767 40.767 39.520 1.247 RESID 137 (I): H 8.263 8.263 9.069 -0.806 RESID 138 (E): N 127.009 127.009 129.377 -2.368 RESID 138 (E): HA 5.219 5.219 4.864 0.355 RESID 138 (E): C 175.383 175.383 174.720 0.663 RESID 138 (E): CA 54.895 54.895 54.784 0.111 RESID 138 (E): CB 33.904 33.904 32.655 1.249 RESID 138 (E): H 9.166 9.166 7.958 1.208 RESID 139 (A): N 132.785 132.785 127.629 5.156 RESID 139 (A): HA 5.231 5.231 5.361 -0.130 RESID 139 (A): C 173.789 173.789 175.121 -1.332 RESID 139 (A): CA 50.197 50.197 50.823 -0.626 RESID 139 (A): CB 24.262 24.262 23.480 0.782 RESID 139 (A): H 10.313 10.313 8.739 1.574 RESID 140 (K): N 120.672 120.672 122.747 -2.075 RESID 140 (K): HA 5.062 5.062 5.072 -0.010 RESID 140 (K): C 175.807 175.807 175.133 0.674 RESID 140 (K): CA 54.250 54.250 54.082 0.168 RESID 140 (K): CB 34.937 34.937 36.992 -2.054 RESID 140 (K): H 8.507 8.507 8.645 -0.138 RESID 141 (L): N 126.557 126.557 127.624 -1.067 RESID 141 (L): HA 4.107 4.107 3.880 0.227 RESID 141 (L): C 177.236 177.236 176.699 0.537 RESID 141 (L): CA 56.169 56.169 55.256 0.913 RESID 141 (L): CB 42.408 42.408 41.812 0.597 RESID 141 (L): H 7.560 7.560 8.243 -0.683 RESID 142 (T): N 119.454 119.454 120.022 -0.568 RESID 142 (T): HA 4.522 4.522 4.358 0.164 RESID 142 (T): C 175.187 175.187 174.593 0.594 RESID 142 (T): CA 60.915 60.915 62.022 -1.107 RESID 142 (T): CB 69.490 69.490 69.609 -0.119 RESID 142 (T): H 9.562 9.562 8.862 0.700 RESID 143 (G): N 109.946 109.946 109.133 0.813 RESID 143 (G): C 170.713 170.713 172.137 -1.424 RESID 143 (G): CA 45.254 45.254 43.816 1.438 RESID 143 (G): H 7.513 7.513 7.590 -0.077 RESID 144 (S): N 112.778 112.778 114.816 -2.038 RESID 144 (S): HA 5.059 5.059 4.942 0.117 RESID 144 (S): C 173.178 173.178 172.468 0.710 RESID 144 (S): CA 56.393 56.393 56.194 0.199 RESID 144 (S): CB 65.587 65.587 66.068 -0.481 RESID 144 (S): H 7.877 7.877 7.957 -0.080 RESID 145 (Y): N 119.351 119.351 121.877 -2.526 RESID 145 (Y): HA 4.755 4.755 4.706 0.049 RESID 145 (Y): C 174.580 174.580 174.668 -0.088 RESID 145 (Y): CA 56.413 56.413 56.561 -0.148 RESID 145 (Y): CB 40.096 40.096 43.405 -3.309 RESID 145 (Y): H 8.374 8.374 8.898 -0.524 RESID 146 (S): N 117.533 117.533 115.752 1.781 RESID 146 (S): HA 4.564 4.564 4.637 -0.073 RESID 146 (S): CA 58.000 58.000 57.215 0.785 RESID 146 (S): CB 63.905 63.905 64.961 -1.056 RESID 146 (S): H 8.502 8.502 8.623 -0.121 N HA C CA CB H RESID 8 (T): -3.374 -0.340 -0.169 -0.171 -0.229 -0.236 RESID 9 (E): 2.686 -0.415 0.626 -1.106 -0.908 -0.006 RESID 10 (H): 1.208 0.467 0.384 -2.408 -0.793 -1.147 RESID 11 (K): 1.113 0.081 -0.067 -2.378 0.487 0.426 RESID 12 (E): -1.533 -0.010 0.931 0.377 -0.469 0.091 RESID 13 (G): -1.761 ----- 0.362 -0.081 ----- 0.194 RESID 14 (E): 1.631 -0.429 0.551 1.475 -2.697 0.407 RESID 15 (K): 0.309 0.299 0.166 -0.653 -0.355 -0.016 RESID 16 (V): -2.616 0.319 -0.701 -1.789 1.399 0.610 RESID 17 (A): 0.116 0.577 -0.453 0.998 0.578 0.590 RESID 18 (M): -2.130 0.352 0.381 -1.042 -2.725 -0.030 RESID 19 (L): 0.549 0.058 -0.705 -0.809 -0.597 -0.054 RESID 20 (N): 1.043 -0.018 0.588 -0.614 -0.788 0.774 RESID 21 (I): -1.813 -0.082 -0.295 0.215 -2.068 -0.330 RESID 22 (P): ----- -0.256 ----- 0.397 -0.353 ----- RESID 23 (K): -1.218 -0.185 -0.447 0.134 0.805 1.074 RESID 24 (L): -6.178 -0.129 -0.709 -1.581 0.787 -1.085 RESID 25 (K): -1.439 -0.262 -0.121 -0.567 -0.470 0.200 RESID 26 (K): -3.327 0.084 0.336 -1.325 1.538 -1.893 RESID 27 (K): 1.099 0.303 0.685 -1.298 -0.492 0.140 RESID 28 (F): -0.890 -0.002 0.681 -0.873 -1.163 -0.129 RESID 29 (S): 2.544 0.238 -1.364 1.828 0.668 0.166 RESID 30 (I): -5.712 0.836 -0.047 -1.551 1.177 -0.404 RESID 31 (Y): 0.280 0.386 -0.948 -0.568 0.686 0.751 RESID 32 (W): -3.505 0.125 -0.633 -2.080 -0.764 -0.345 RESID 33 (G): 6.932 ----- 0.209 0.359 ----- -0.143 RESID 34 (A): -4.122 -0.101 -0.268 -0.853 -1.055 -0.357 RESID 35 (D): -7.186 -0.230 -0.077 -0.442 0.238 -0.443 RESID 36 (D): -1.394 -0.060 0.541 1.053 -0.686 0.270 RESID 37 (A): -2.988 -0.115 1.229 0.333 -0.621 0.219 RESID 38 (T): ----- -0.431 ----- 7.255 2.724 0.020 RESID 42 (G): -4.232 ----- ----- 1.029 ----- ----- RESID 43 (V): 1.101 -0.160 0.685 -0.498 -0.100 0.342 RESID 44 (G): 0.142 ----- 0.754 -0.415 ----- 0.801 RESID 45 (M): 4.342 -0.766 -1.045 2.444 -0.549 0.029 RESID 46 (F): -0.138 -0.610 1.115 0.154 0.677 0.410 RESID 47 (V): 4.208 -0.161 -0.150 0.018 -0.699 0.652 RESID 48 (S): -3.246 0.094 -0.812 -0.122 0.441 -0.391 RESID 49 (D): -2.236 -0.075 -1.749 -0.237 -0.528 -0.039 RESID 50 (V): -2.847 -0.109 -1.565 -1.564 -0.993 0.336 RESID 51 (T): -4.514 0.648 -0.359 -3.176 1.520 -0.894 RESID 52 (T): -5.729 0.134 4.096 -0.926 2.312 -0.165 RESID 53 (T): -0.324 -0.294 2.788 2.137 -2.473 0.470 RESID 54 (P): ----- -0.448 ----- 2.129 -0.666 ----- RESID 55 (S): -11.257 0.131 2.495 0.235 -1.929 -0.950 RESID 56 (G): 0.953 ----- 1.535 -0.266 ----- 0.384 RESID 57 (G): -5.211 ----- -0.564 0.895 ----- -1.180 RESID 58 (G): -0.105 ----- 0.492 -0.679 ----- -0.409 RESID 59 (H): 6.785 0.224 0.781 -2.300 -0.384 0.730 RESID 60 (T): 3.245 -0.261 -1.437 -0.182 -0.183 0.362 RESID 61 (V): -1.332 -0.213 -0.701 -1.642 -0.691 0.384 RESID 62 (L): -2.591 -0.136 -0.143 -1.775 -1.923 -0.156 RESID 63 (S): 1.012 -0.469 0.938 -1.720 -1.797 0.320 RESID 64 (G): 4.418 ----- 1.218 0.530 ----- 0.387 RESID 74 (G): ----- ----- -1.772 0.401 ----- ----- RESID 75 (Q): -2.375 0.065 1.171 -1.284 -0.225 0.282 RESID 76 (L): 2.049 -0.317 0.882 0.506 0.769 -0.235 RESID 77 (K): 2.708 0.170 -0.340 -2.795 1.705 1.852 RESID 78 (E): -1.996 -0.881 -0.153 0.012 -1.384 -0.073 RESID 79 (K): -0.836 -0.564 0.100 2.475 -2.680 0.943 RESID 80 (D): -0.924 0.308 1.261 0.850 -0.341 0.443 RESID 81 (T): -1.760 0.467 1.140 0.213 -0.354 -0.205 RESID 82 (L): -3.908 0.010 -0.752 -0.229 1.232 -0.076 RESID 83 (V): -1.600 0.026 -0.433 0.140 1.559 -0.409 RESID 84 (L): -0.194 0.646 -0.327 -0.989 3.311 0.638 RESID 85 (E): 1.219 -0.256 0.557 -0.239 -0.592 0.271 RESID 86 (Y): -0.245 0.063 -0.661 -0.624 -0.690 -0.123 RESID 87 (D): 2.952 -0.468 -3.790 -0.289 -0.640 -0.012 RESID 88 (N): -0.540 -0.205 -0.185 -0.628 -0.458 -0.148 RESID 89 (K): -0.810 -0.059 -0.668 -0.520 1.352 0.249 RESID 90 (T): -0.932 -0.535 -1.106 0.646 -0.165 0.007 RESID 91 (Y): 0.936 -0.326 -1.397 0.401 -0.454 -0.327 RESID 92 (T): -0.013 0.106 -0.962 0.073 0.349 -0.563 RESID 93 (Y): -2.208 0.105 -0.516 -0.727 -0.182 -0.324 RESID 94 (E): 0.645 -0.124 1.761 -0.369 -0.615 0.025 RESID 95 (I): 2.223 -0.389 -0.425 1.120 0.154 0.868 RESID 96 (Q): -0.923 0.424 -1.272 -2.640 0.882 1.430 RESID 97 (K): 2.104 0.026 -1.051 0.994 1.000 0.368 RESID 98 (I): 1.410 0.506 0.163 0.016 1.974 -0.033 RESID 99 (W): 2.674 -0.299 -2.498 0.586 0.696 1.111 RESID 100 (I): -1.314 0.306 1.259 -1.170 0.702 -0.513 RESID 101 (T): 1.497 -0.069 -0.840 -1.541 -1.390 -0.082 RESID 102 (H): 0.097 0.761 0.565 -1.188 0.645 -0.091 RESID 103 (A): -1.798 -0.377 0.954 0.985 -0.845 -0.680 RESID 104 (D): -1.190 -0.072 0.127 0.319 -1.064 0.362 RESID 105 (D): -2.000 -0.557 0.580 1.509 -1.154 -0.610 RESID 106 (R): 0.633 0.322 -0.370 -3.046 -0.413 0.909 RESID 107 (T): -0.987 0.127 -1.938 -3.020 0.794 0.736 RESID 108 (V): 2.757 -0.265 1.311 0.145 -0.533 -0.545 RESID 109 (I): 2.100 -0.870 -2.780 1.151 -2.641 -0.028 RESID 110 (I): 0.068 0.061 -0.614 -1.193 3.658 -0.729 RESID 111 (K): 3.019 0.029 0.348 0.587 -0.487 0.398 RESID 112 (K): -3.152 0.278 -0.262 -1.916 1.425 -0.343 RESID 113 (E): -2.261 -0.036 -1.183 -1.111 -0.824 0.076 RESID 114 (E): 0.293 0.072 -1.491 -0.737 -0.088 -0.248 RESID 115 (P): ----- -0.402 ----- -0.613 -0.645 ----- RESID 116 (I): 6.233 -0.216 -1.181 -1.924 -0.884 -1.017 RESID 117 (L): 0.093 0.154 -0.674 -1.147 0.784 -0.081 RESID 118 (T): 1.905 0.610 0.504 -1.714 -1.330 -0.191 RESID 119 (L): -2.026 0.024 -0.406 -0.467 -0.631 0.174 RESID 120 (T): -2.673 0.170 -1.482 -2.370 -0.134 -0.693 RESID 121 (T): -2.089 -0.093 0.230 -1.016 1.354 -0.524 RESID 123 (Y): -1.554 ----- ----- ----- ----- -0.693 RESID 125 (F): 0.966 0.109 0.468 -1.047 0.061 -0.778 RESID 126 (D): -2.465 0.057 -0.897 -2.617 -0.714 1.083 RESID 127 (Y): -0.588 -0.189 -0.213 -0.823 0.551 -0.287 RESID 128 (I): 9.177 0.360 -0.161 -1.295 1.014 -0.126 RESID 129 (G): 1.006 ----- -0.148 -1.468 ----- -0.174 RESID 130 (D): -3.645 -0.016 -0.337 0.697 -1.049 -0.167 RESID 131 (A): 1.185 0.255 0.483 0.264 -0.661 0.340 RESID 133 (D): -0.504 0.688 0.143 -0.514 2.916 -0.555 RESID 134 (R): 0.664 0.184 -2.749 -1.089 1.359 0.270 RESID 135 (Y): 0.638 -0.338 -0.850 -2.447 0.819 0.569 RESID 136 (I): 2.667 -0.232 -0.138 0.051 2.152 0.186 RESID 137 (I): -5.045 0.255 -0.222 0.134 1.247 -0.806 RESID 138 (E): -2.368 0.355 0.663 0.111 1.249 1.208 RESID 139 (A): 5.156 -0.130 -1.332 -0.626 0.782 1.574 RESID 140 (K): -2.075 -0.010 0.674 0.168 -2.054 -0.138 RESID 141 (L): -1.067 0.227 0.537 0.913 0.597 -0.683 RESID 142 (T): -0.568 0.164 0.594 -1.107 -0.119 0.700 RESID 143 (G): 0.813 ----- -1.424 1.438 ----- -0.077 RESID 144 (S): -2.038 0.117 0.710 0.199 -0.481 -0.080 RESID 145 (Y): -2.526 0.049 -0.088 -0.148 -3.309 -0.524 RESID 146 (S): 1.781 -0.073 ----- 0.785 -1.056 -0.121 DATA CS_STAT_INFO N RMS: 2.950 ppm Count: 120 Average Difference: 0.402 +/- 2.935 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 134 Average Difference: 0.031 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 1.104 ppm Count: 117 Average Difference: 0.119 +/- 1.102 ppm DATA CS_STAT_INFO CA RMS: 1.412 ppm Count: 124 Average Difference: 0.366 +/- 1.369 ppm DATA CS_STAT_INFO CB RMS: 1.279 ppm Count: 113 Average Difference: 0.080 +/- 1.282 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 120 Average Difference: -0.027 +/- 0.593 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 7 (Q): N 122.485 122.485 119.372 3.113 RESID 7 (Q): CA 55.218 55.218 57.302 -2.084 RESID 7 (Q): CB 28.842 28.842 28.025 0.817 RESID 7 (Q): H 8.175 8.175 8.622 -0.447 RESID 8 (T): N 115.244 115.244 117.071 -1.827 RESID 8 (T): HA 4.189 4.189 4.397 -0.208 RESID 8 (T): C 173.961 173.961 173.374 0.587 RESID 8 (T): CA 61.486 61.486 61.594 -0.108 RESID 8 (T): CB 69.316 69.316 70.162 -0.846 RESID 8 (T): H 8.027 8.027 8.008 0.019 RESID 9 (E): N 123.496 123.496 119.429 4.067 RESID 9 (E): HA 4.060 4.060 3.878 0.182 RESID 9 (E): C 175.555 175.555 174.614 0.941 RESID 9 (E): CA 55.868 55.868 57.174 -1.306 RESID 9 (E): CB 29.611 29.611 29.602 0.009 RESID 9 (E): H 8.225 8.225 8.474 -0.249 RESID 10 (H): N 119.084 119.084 119.804 -0.720 RESID 10 (H): HA 4.384 4.384 4.465 -0.081 RESID 10 (H): C 173.742 173.742 174.728 -0.986 RESID 10 (H): CA 53.932 53.932 55.878 -1.946 RESID 10 (H): CB 28.922 28.922 29.472 -0.550 RESID 10 (H): H 7.357 7.357 8.420 -1.063 RESID 11 (K): N 121.509 121.509 126.087 -4.578 RESID 11 (K): HA 4.469 4.469 4.719 -0.250 RESID 11 (K): C 176.210 176.210 175.611 0.599 RESID 11 (K): CA 54.245 54.245 55.215 -0.970 RESID 11 (K): CB 33.548 33.548 35.024 -1.476 RESID 11 (K): H 8.409 8.409 8.151 0.258 RESID 12 (E): N 123.025 123.025 125.236 -2.211 RESID 12 (E): HA 4.240 4.240 4.459 -0.219 RESID 12 (E): C 178.023 178.023 177.521 0.502 RESID 12 (E): CA 58.350 58.350 57.219 1.131 RESID 12 (E): CB 29.254 29.254 29.586 -0.332 RESID 12 (E): H 8.929 8.929 9.011 -0.082 RESID 13 (G): N 113.216 113.216 111.795 1.421 RESID 13 (G): C 174.141 174.141 174.098 0.043 RESID 13 (G): CA 45.243 45.243 45.181 0.062 RESID 13 (G): H 9.714 9.714 9.197 0.517 RESID 14 (E): N 120.782 120.782 121.203 -0.421 RESID 14 (E): HA 4.472 4.472 4.710 -0.238 RESID 14 (E): C 176.436 176.436 175.754 0.682 RESID 14 (E): CA 55.641 55.641 54.568 1.073 RESID 14 (E): CB 30.989 30.989 31.951 -0.962 RESID 14 (E): H 8.289 8.289 7.788 0.501 RESID 15 (K): N 125.126 125.126 127.734 -2.608 RESID 15 (K): HA 4.100 4.100 3.806 0.294 RESID 15 (K): C 176.970 176.970 176.422 0.548 RESID 15 (K): CA 57.098 57.098 57.742 -0.644 RESID 15 (K): CB 31.680 31.680 32.099 -0.419 RESID 15 (K): H 8.978 8.978 9.075 -0.097 RESID 16 (V): N 119.214 119.214 121.306 -2.092 RESID 16 (V): HA 4.572 4.572 4.215 0.357 RESID 16 (V): C 174.148 174.148 174.020 0.128 RESID 16 (V): CA 60.141 60.141 61.492 -1.351 RESID 16 (V): CB 34.881 34.881 33.465 1.417 RESID 16 (V): H 8.976 8.976 8.351 0.625 RESID 17 (A): N 121.368 121.368 120.709 0.659 RESID 17 (A): HA 5.186 5.186 4.890 0.296 RESID 17 (A): C 174.664 174.664 174.719 -0.055 RESID 17 (A): CA 51.098 51.098 50.034 1.064 RESID 17 (A): CB 22.853 22.853 22.519 0.334 RESID 17 (A): H 8.069 8.069 7.451 0.618 RESID 18 (M): N 116.475 116.475 118.825 -2.350 RESID 18 (M): HA 5.303 5.303 4.992 0.311 RESID 18 (M): C 174.413 174.413 174.031 0.382 RESID 18 (M): CA 53.607 53.607 54.012 -0.405 RESID 18 (M): CB 35.038 35.038 37.634 -2.596 RESID 18 (M): H 8.142 8.142 8.170 -0.028 RESID 19 (L): N 126.244 126.244 126.519 -0.275 RESID 19 (L): HA 5.268 5.268 5.463 -0.195 RESID 19 (L): C 173.617 173.617 174.454 -0.837 RESID 19 (L): CA 52.851 52.851 53.193 -0.342 RESID 19 (L): CB 44.705 44.705 44.691 0.014 RESID 19 (L): H 9.369 9.369 9.407 -0.038 RESID 20 (N): N 126.596 126.596 125.576 1.020 RESID 20 (N): HA 5.340 5.340 5.400 -0.060 RESID 20 (N): C 174.316 174.316 174.024 0.292 RESID 20 (N): CA 51.344 51.344 52.583 -1.239 RESID 20 (N): CB 40.972 40.972 41.950 -0.978 RESID 20 (N): H 10.032 10.032 9.139 0.893 RESID 21 (I): N 123.799 123.799 125.400 -1.601 RESID 21 (I): HA 4.829 4.829 5.044 -0.215 RESID 21 (I): C 174.409 174.409 174.606 -0.197 RESID 21 (I): CA 58.243 58.243 58.062 0.181 RESID 21 (I): CB 37.477 37.477 37.810 -0.334 RESID 21 (I): H 8.614 8.614 9.230 -0.616 RESID 22 (P): HA 4.178 4.178 4.214 -0.036 RESID 22 (P): CA 65.629 65.629 65.590 0.039 RESID 22 (P): CB 31.806 31.806 31.825 -0.019 RESID 23 (K): N 118.170 118.170 118.190 -0.020 RESID 23 (K): HA 3.943 3.943 4.089 -0.146 RESID 23 (K): C 177.231 177.231 177.604 -0.373 RESID 23 (K): CA 58.643 58.643 59.155 -0.512 RESID 23 (K): CB 33.171 33.171 32.546 0.625 RESID 23 (K): H 9.365 9.365 8.155 1.210 RESID 24 (L): N 111.984 111.984 116.587 -4.603 RESID 24 (L): HA 4.319 4.319 4.517 -0.198 RESID 24 (L): C 175.562 175.562 176.273 -0.711 RESID 24 (L): CA 52.965 52.965 54.473 -1.508 RESID 24 (L): CB 42.473 42.473 41.400 1.073 RESID 24 (L): H 6.919 6.919 7.893 -0.974 RESID 25 (K): N 115.814 115.814 115.919 -0.105 RESID 25 (K): HA 3.849 3.849 3.909 -0.060 RESID 25 (K): C 175.297 175.297 175.912 -0.615 RESID 25 (K): CA 56.598 56.598 57.458 -0.860 RESID 25 (K): CB 28.918 28.918 29.405 -0.487 RESID 25 (K): H 7.912 7.912 8.267 -0.355 RESID 26 (K): N 115.145 115.145 119.413 -4.268 RESID 26 (K): HA 4.559 4.559 4.444 0.115 RESID 26 (K): C 173.961 173.961 174.814 -0.853 RESID 26 (K): CA 53.788 53.788 54.974 -1.186 RESID 26 (K): CB 37.483 37.483 36.209 1.274 RESID 26 (K): H 6.765 6.765 8.011 -1.246 RESID 27 (K): N 119.758 119.758 118.686 1.072 RESID 27 (K): HA 5.452 5.452 5.383 0.069 RESID 27 (K): C 175.482 175.482 175.261 0.221 RESID 27 (K): CA 53.883 53.883 55.203 -1.320 RESID 27 (K): CB 35.855 35.855 36.213 -0.358 RESID 27 (K): H 7.885 7.885 8.028 -0.143 RESID 28 (F): N 119.077 119.077 121.242 -2.165 RESID 28 (F): HA 4.871 4.871 4.891 -0.020 RESID 28 (F): C 175.477 175.477 173.723 1.754 RESID 28 (F): CA 56.100 56.100 57.027 -0.927 RESID 28 (F): CB 42.734 42.734 44.433 -1.699 RESID 28 (F): H 9.397 9.397 9.440 -0.043 RESID 29 (S): N 121.189 121.189 117.859 3.330 RESID 29 (S): HA 4.848 4.848 4.746 0.102 RESID 29 (S): C 172.010 172.010 173.585 -1.575 RESID 29 (S): CA 59.961 59.961 57.739 2.222 RESID 29 (S): CB 64.433 64.433 63.625 0.808 RESID 29 (S): H 9.010 9.010 8.774 0.236 RESID 30 (I): N 120.881 120.881 124.375 -3.494 RESID 30 (I): HA 4.942 4.942 4.167 0.775 RESID 30 (I): C 174.874 174.874 174.890 -0.016 RESID 30 (I): CA 57.775 57.775 59.144 -1.369 RESID 30 (I): CB 38.001 38.001 37.022 0.979 RESID 30 (I): H 8.084 8.084 8.441 -0.357 RESID 31 (Y): N 127.573 127.573 126.804 0.769 RESID 31 (Y): HA 5.299 5.299 4.721 0.578 RESID 31 (Y): C 174.806 174.806 175.432 -0.626 RESID 31 (Y): CA 56.120 56.120 56.595 -0.475 RESID 31 (Y): CB 41.139 41.139 40.504 0.635 RESID 31 (Y): H 9.174 9.174 8.479 0.695 RESID 32 (W): N 121.993 121.993 125.250 -3.257 RESID 32 (W): HA 4.583 4.583 4.461 0.122 RESID 32 (W): C 175.194 175.194 176.034 -0.840 RESID 32 (W): CA 57.396 57.396 59.611 -2.215 RESID 32 (W): CB 29.670 29.670 30.608 -0.938 RESID 32 (W): H 9.007 9.007 8.655 0.352 RESID 33 (G): N 120.470 120.470 113.710 6.760 RESID 33 (G): C 171.936 171.936 172.027 -0.091 RESID 33 (G): CA 44.532 44.532 44.328 0.205 RESID 33 (G): H 7.758 7.758 7.382 0.376 RESID 34 (A): N 120.239 120.239 122.566 -2.327 RESID 34 (A): HA 4.447 4.447 4.613 -0.166 RESID 34 (A): C 176.174 176.174 176.378 -0.204 RESID 34 (A): CA 49.913 49.913 51.404 -1.491 RESID 34 (A): CB 18.955 18.955 21.515 -2.560 RESID 34 (A): H 7.883 7.883 8.041 -0.158 RESID 35 (D): N 118.828 118.828 125.848 -7.020 RESID 35 (D): HA 4.450 4.450 4.748 -0.298 RESID 35 (D): C 175.990 175.990 176.142 -0.152 RESID 35 (D): CA 53.030 53.030 53.956 -0.926 RESID 35 (D): CB 41.508 41.508 41.291 0.217 RESID 35 (D): H 7.944 7.944 8.588 -0.644 RESID 36 (D): N 121.051 121.051 123.386 -2.335 RESID 36 (D): HA 4.335 4.335 4.701 -0.366 RESID 36 (D): C 177.296 177.296 177.367 -0.071 RESID 36 (D): CA 55.183 55.183 55.772 -0.589 RESID 36 (D): CB 39.837 39.837 40.860 -1.023 RESID 36 (D): H 8.509 8.509 8.295 0.214 RESID 37 (A): N 119.568 119.568 123.300 -3.732 RESID 37 (A): HA 4.060 4.060 4.296 -0.236 RESID 37 (A): C 179.598 179.598 178.187 1.411 RESID 37 (A): CA 53.967 53.967 54.036 -0.069 RESID 37 (A): CB 18.009 18.009 18.978 -0.969 RESID 37 (A): H 8.169 8.169 8.304 -0.135 RESID 38 (T): HA 3.850 3.850 4.345 -0.495 RESID 38 (T): CA 68.437 68.437 61.041 7.396 RESID 38 (T): CB 72.916 72.916 69.803 3.113 RESID 38 (T): H 7.621 7.621 7.790 -0.169 RESID 42 (G): N 106.310 106.310 103.948 2.362 RESID 42 (G): CA 46.480 46.480 45.338 1.142 RESID 43 (V): N 121.961 121.961 120.913 1.048 RESID 43 (V): HA 4.481 4.481 4.409 0.072 RESID 43 (V): C 174.308 174.308 173.925 0.383 RESID 43 (V): CA 61.079 61.079 61.143 -0.064 RESID 43 (V): CB 32.911 32.911 35.789 -2.878 RESID 43 (V): H 8.247 8.247 7.670 0.577 RESID 44 (G): N 114.325 114.325 111.980 2.345 RESID 44 (G): C 172.465 172.465 171.767 0.698 RESID 44 (G): CA 43.458 43.458 43.339 0.119 RESID 44 (G): H 9.063 9.063 8.259 0.804 RESID 45 (M): N 125.031 125.031 124.454 0.577 RESID 45 (M): HA 4.742 4.742 4.951 -0.209 RESID 45 (M): C 173.873 173.873 174.312 -0.439 RESID 45 (M): CA 54.084 54.084 54.841 -0.757 RESID 45 (M): CB 34.548 34.548 35.441 -0.893 RESID 45 (M): H 8.966 8.966 8.878 0.088 RESID 46 (F): N 127.637 127.637 126.910 0.727 RESID 46 (F): HA 3.611 3.611 4.228 -0.617 RESID 46 (F): C 175.023 175.023 174.076 0.947 RESID 46 (F): CA 59.286 59.286 59.331 -0.045 RESID 46 (F): CB 40.644 40.644 40.123 0.521 RESID 46 (F): H 8.790 8.790 8.237 0.553 RESID 47 (V): N 130.695 130.695 126.423 4.272 RESID 47 (V): HA 3.663 3.663 3.891 -0.228 RESID 47 (V): C 174.235 174.235 174.099 0.136 RESID 47 (V): CA 61.455 61.455 61.518 -0.063 RESID 47 (V): CB 32.002 32.002 33.247 -1.245 RESID 47 (V): H 7.942 7.942 7.334 0.608 RESID 48 (S): N 120.391 120.391 122.401 -2.010 RESID 48 (S): HA 4.626 4.626 4.631 -0.005 RESID 48 (S): C 173.167 173.167 173.650 -0.483 RESID 48 (S): CA 57.384 57.384 56.828 0.556 RESID 48 (S): CB 65.720 65.720 66.096 -0.376 RESID 48 (S): H 7.971 7.971 8.803 -0.832 RESID 49 (D): N 117.498 117.498 120.739 -3.241 RESID 49 (D): HA 4.603 4.603 4.554 0.049 RESID 49 (D): C 174.539 174.539 177.066 -2.527 RESID 49 (D): CA 55.222 55.222 56.507 -1.285 RESID 49 (D): CB 40.206 40.206 40.491 -0.285 RESID 49 (D): H 8.701 8.701 8.777 -0.076 RESID 50 (V): N 109.465 109.465 112.764 -3.299 RESID 50 (V): HA 4.455 4.455 4.363 0.092 RESID 50 (V): C 174.487 174.487 176.495 -2.008 RESID 50 (V): CA 60.840 60.840 62.867 -2.027 RESID 50 (V): CB 32.067 32.067 31.657 0.410 RESID 50 (V): H 7.770 7.770 7.460 0.310 RESID 51 (T): N 110.572 110.572 116.848 -6.276 RESID 51 (T): HA 5.293 5.293 4.504 0.789 RESID 51 (T): C 174.591 174.591 175.216 -0.625 RESID 51 (T): CA 58.487 58.487 61.606 -3.119 RESID 51 (T): CB 71.674 71.674 69.590 2.084 RESID 51 (T): H 7.095 7.095 8.074 -0.979 RESID 52 (T): N 109.706 109.706 115.983 -6.277 RESID 52 (T): HA 4.988 4.988 4.783 0.205 RESID 52 (T): C 177.060 177.060 173.799 3.261 RESID 52 (T): CA 59.777 59.777 59.922 -0.145 RESID 52 (T): CB 72.911 72.911 72.038 0.873 RESID 52 (T): H 8.836 8.836 9.159 -0.323 RESID 53 (T): N 113.970 113.970 113.365 0.605 RESID 53 (T): HA 4.601 4.601 4.864 -0.263 RESID 53 (T): C 176.085 176.085 173.845 2.240 RESID 53 (T): CA 60.920 60.920 58.602 2.317 RESID 53 (T): CB 67.192 67.192 69.931 -2.739 RESID 53 (T): H 8.857 8.857 8.466 0.391 RESID 54 (P): HA 4.023 4.023 4.563 -0.540 RESID 54 (P): CA 64.658 64.658 62.671 1.987 RESID 54 (P): CB 29.665 29.665 29.832 -0.167 RESID 55 (S): N 105.932 105.932 113.457 -7.525 RESID 55 (S): HA 4.448 4.448 4.214 0.234 RESID 55 (S): C 176.253 176.253 173.691 2.562 RESID 55 (S): CA 58.086 58.086 57.689 0.397 RESID 55 (S): CB 62.950 62.950 64.954 -2.004 RESID 55 (S): H 6.879 6.879 7.897 -1.018 RESID 56 (G): N 109.826 109.826 108.310 1.516 RESID 56 (G): C 175.832 175.832 174.247 1.585 RESID 56 (G): CA 45.213 45.213 45.414 -0.201 RESID 56 (G): H 7.733 7.733 7.143 0.590 RESID 57 (G): N 105.805 105.805 110.835 -5.030 RESID 57 (G): C 172.905 172.905 173.601 -0.696 RESID 57 (G): CA 46.480 46.480 45.657 0.823 RESID 57 (G): H 7.481 7.481 8.673 -1.192 RESID 58 (G): N 109.086 109.086 109.118 -0.032 RESID 58 (G): C 172.807 172.807 172.690 0.117 RESID 58 (G): CA 43.642 43.642 44.626 -0.984 RESID 58 (G): H 7.549 7.549 7.838 -0.289 RESID 59 (H): N 127.776 127.776 122.993 4.783 RESID 59 (H): HA 5.162 5.162 4.800 0.362 RESID 59 (H): C 174.930 174.930 174.728 0.202 RESID 59 (H): CA 52.820 52.820 54.861 -2.041 RESID 59 (H): CB 30.250 30.250 30.258 -0.008 RESID 59 (H): H 9.517 9.517 9.102 0.415 RESID 60 (T): N 127.768 127.768 125.768 2.000 RESID 60 (T): HA 4.870 4.870 5.033 -0.163 RESID 60 (T): C 171.847 171.847 173.087 -1.240 RESID 60 (T): CA 61.358 61.358 61.867 -0.509 RESID 60 (T): CB 69.821 69.821 69.893 -0.072 RESID 60 (T): H 9.769 9.769 9.270 0.499 RESID 61 (V): N 126.493 126.493 127.526 -1.033 RESID 61 (V): HA 4.641 4.641 5.060 -0.419 RESID 61 (V): C 173.794 173.794 174.535 -0.741 RESID 61 (V): CA 59.808 59.808 60.817 -1.009 RESID 61 (V): CB 33.334 33.334 33.787 -0.453 RESID 61 (V): H 8.534 8.534 8.772 -0.238 RESID 62 (L): N 126.342 126.342 127.921 -1.579 RESID 62 (L): HA 5.345 5.345 4.893 0.452 RESID 62 (L): C 175.554 175.554 175.391 0.163 RESID 62 (L): CA 51.143 51.143 53.239 -2.095 RESID 62 (L): CB 43.344 43.344 44.675 -1.331 RESID 62 (L): H 9.284 9.284 9.295 -0.011 RESID 63 (S): N 116.370 116.370 117.040 -0.670 RESID 63 (S): HA 5.328 5.328 5.677 -0.349 RESID 63 (S): C 174.576 174.576 173.351 1.225 RESID 63 (S): CA 54.893 54.893 56.396 -1.503 RESID 63 (S): CB 64.901 64.901 65.855 -0.954 RESID 63 (S): H 9.117 9.117 8.963 0.154 RESID 64 (G): N 111.783 111.783 111.802 -0.019 RESID 64 (G): C 173.058 173.058 172.417 0.641 RESID 64 (G): CA 45.547 45.547 45.147 0.400 RESID 64 (G): H 8.723 8.723 8.301 0.422 RESID 74 (G): C 173.703 173.703 175.392 -1.689 RESID 74 (G): CA 45.507 45.507 45.986 -0.479 RESID 75 (Q): N 116.093 116.093 119.158 -3.065 RESID 75 (Q): HA 4.229 4.229 4.208 0.021 RESID 75 (Q): C 177.319 177.319 177.532 -0.213 RESID 75 (Q): CA 56.016 56.016 57.475 -1.460 RESID 75 (Q): CB 29.310 29.310 29.268 0.042 RESID 75 (Q): H 7.598 7.598 8.107 -0.509 RESID 76 (L): N 117.894 117.894 119.895 -2.001 RESID 76 (L): HA 4.373 4.373 4.386 -0.013 RESID 76 (L): C 175.639 175.639 175.542 0.097 RESID 76 (L): CA 54.578 54.578 54.899 -0.321 RESID 76 (L): CB 41.720 41.720 40.225 1.495 RESID 76 (L): H 7.285 7.285 7.566 -0.281 RESID 77 (K): N 122.287 122.287 121.002 1.285 RESID 77 (K): HA 4.545 4.545 4.471 0.074 RESID 77 (K): C 175.553 175.553 175.644 -0.091 RESID 77 (K): CA 53.336 53.336 55.974 -2.638 RESID 77 (K): CB 36.380 36.380 34.447 1.933 RESID 77 (K): H 9.513 9.513 7.681 1.832 RESID 78 (E): N 118.949 118.949 122.438 -3.489 RESID 78 (E): HA 3.523 3.523 4.223 -0.700 RESID 78 (E): C 177.053 177.053 176.757 0.296 RESID 78 (E): CA 59.205 59.205 58.438 0.767 RESID 78 (E): CB 28.284 28.284 29.727 -1.443 RESID 78 (E): H 8.900 8.900 8.998 -0.098 RESID 79 (K): N 114.843 114.843 117.049 -2.206 RESID 79 (K): HA 3.751 3.751 4.268 -0.517 RESID 79 (K): C 176.434 176.434 176.762 -0.328 RESID 79 (K): CA 59.231 59.231 56.571 2.660 RESID 79 (K): CB 29.657 29.657 32.233 -2.576 RESID 79 (K): H 8.909 8.909 7.870 1.039 RESID 80 (D): N 119.664 119.664 121.220 -1.556 RESID 80 (D): HA 4.946 4.946 4.644 0.302 RESID 80 (D): C 175.886 175.886 174.850 1.036 RESID 80 (D): CA 55.661 55.661 55.252 0.409 RESID 80 (D): CB 41.782 41.782 41.755 0.027 RESID 80 (D): H 8.052 8.052 7.633 0.419 RESID 81 (T): N 111.597 111.597 113.650 -2.053 RESID 81 (T): HA 5.321 5.321 4.908 0.413 RESID 81 (T): C 174.221 174.221 173.427 0.794 RESID 81 (T): CA 61.103 61.103 60.954 0.149 RESID 81 (T): CB 71.264 71.264 71.777 -0.513 RESID 81 (T): H 8.083 8.083 8.223 -0.140 RESID 82 (L): N 120.358 120.358 124.884 -4.526 RESID 82 (L): HA 4.836 4.836 4.885 -0.049 RESID 82 (L): C 174.850 174.850 175.710 -0.860 RESID 82 (L): CA 53.721 53.721 53.803 -0.082 RESID 82 (L): CB 45.655 45.655 44.183 1.472 RESID 82 (L): H 8.684 8.684 8.631 0.053 RESID 83 (V): N 121.834 121.834 123.926 -2.092 RESID 83 (V): HA 5.269 5.269 5.327 -0.058 RESID 83 (V): C 174.766 174.766 175.245 -0.479 RESID 83 (V): CA 61.157 61.157 60.266 0.891 RESID 83 (V): CB 34.923 34.923 32.914 2.009 RESID 83 (V): H 8.670 8.670 9.048 -0.378 RESID 84 (L): N 129.811 129.811 128.765 1.046 RESID 84 (L): HA 5.647 5.647 5.325 0.322 RESID 84 (L): C 175.644 175.644 176.092 -0.448 RESID 84 (L): CA 53.160 53.160 53.570 -0.410 RESID 84 (L): CB 46.815 46.815 44.943 1.872 RESID 84 (L): H 10.025 10.025 9.646 0.379 RESID 85 (E): N 125.273 125.273 123.890 1.383 RESID 85 (E): HA 5.293 5.293 5.346 -0.053 RESID 85 (E): C 175.910 175.910 175.526 0.384 RESID 85 (E): CA 54.716 54.716 55.422 -0.706 RESID 85 (E): CB 30.904 30.904 31.237 -0.333 RESID 85 (E): H 9.117 9.117 9.036 0.081 RESID 86 (Y): N 125.299 125.299 126.531 -1.232 RESID 86 (Y): HA 4.825 4.825 4.784 0.041 RESID 86 (Y): C 174.077 174.077 174.490 -0.413 RESID 86 (Y): CA 57.516 57.516 57.842 -0.326 RESID 86 (Y): CB 41.720 41.720 42.488 -0.768 RESID 86 (Y): H 9.056 9.056 9.335 -0.279 RESID 87 (D): N 131.006 131.006 128.359 2.647 RESID 87 (D): HA 3.921 3.921 4.382 -0.461 RESID 87 (D): C 171.773 171.773 175.779 -4.006 RESID 87 (D): CA 54.613 54.613 55.235 -0.622 RESID 87 (D): CB 39.659 39.659 39.535 0.124 RESID 87 (D): H 9.071 9.071 9.492 -0.421 RESID 88 (N): N 109.843 109.843 109.638 0.205 RESID 88 (N): HA 4.159 4.159 4.316 -0.157 RESID 88 (N): C 173.995 173.995 174.199 -0.204 RESID 88 (N): CA 54.528 54.528 55.021 -0.493 RESID 88 (N): CB 37.383 37.383 37.783 -0.400 RESID 88 (N): H 8.613 8.613 8.829 -0.216 RESID 89 (K): N 119.021 119.021 118.745 0.276 RESID 89 (K): HA 4.714 4.714 4.877 -0.163 RESID 89 (K): C 174.644 174.644 175.496 -0.852 RESID 89 (K): CA 55.133 55.133 55.746 -0.613 RESID 89 (K): CB 36.460 36.460 36.529 -0.069 RESID 89 (K): H 7.903 7.903 7.633 0.270 RESID 90 (T): N 117.141 117.141 120.227 -3.086 RESID 90 (T): HA 4.819 4.819 5.416 -0.597 RESID 90 (T): C 172.823 172.823 173.879 -1.056 RESID 90 (T): CA 61.745 61.745 62.002 -0.257 RESID 90 (T): CB 69.709 69.709 70.074 -0.365 RESID 90 (T): H 8.451 8.451 8.960 -0.509 RESID 91 (Y): N 127.333 127.333 127.695 -0.362 RESID 91 (Y): HA 4.620 4.620 4.644 -0.024 RESID 91 (Y): C 174.313 174.313 175.464 -1.151 RESID 91 (Y): CA 56.764 56.764 57.316 -0.552 RESID 91 (Y): CB 41.054 41.054 40.413 0.641 RESID 91 (Y): H 9.552 9.552 10.012 -0.460 RESID 92 (T): N 117.709 117.709 120.107 -2.398 RESID 92 (T): HA 4.941 4.941 4.743 0.198 RESID 92 (T): C 172.464 172.464 173.408 -0.944 RESID 92 (T): CA 61.320 61.320 62.010 -0.690 RESID 92 (T): CB 69.546 69.546 69.101 0.445 RESID 92 (T): H 8.705 8.705 9.264 -0.559 RESID 93 (Y): N 122.946 122.946 125.751 -2.805 RESID 93 (Y): HA 5.431 5.431 5.568 -0.137 RESID 93 (Y): C 174.846 174.846 175.639 -0.793 RESID 93 (Y): CA 55.804 55.804 56.396 -0.592 RESID 93 (Y): CB 42.627 42.627 43.008 -0.381 RESID 93 (Y): H 9.381 9.381 9.519 -0.138 RESID 94 (E): N 121.240 121.240 120.311 0.929 RESID 94 (E): HA 4.901 4.901 5.040 -0.139 RESID 94 (E): C 177.060 177.060 175.287 1.773 RESID 94 (E): CA 54.073 54.073 54.569 -0.496 RESID 94 (E): CB 33.787 33.787 34.488 -0.701 RESID 94 (E): H 9.100 9.100 9.026 0.074 RESID 95 (I): N 128.525 128.525 127.252 1.273 RESID 95 (I): HA 3.737 3.737 4.261 -0.524 RESID 95 (I): C 176.261 176.261 175.854 0.407 RESID 95 (I): CA 64.664 64.664 63.067 1.597 RESID 95 (I): CB 37.472 37.472 37.415 0.057 RESID 95 (I): H 9.293 9.293 8.595 0.698 RESID 96 (Q): N 127.221 127.221 126.634 0.587 RESID 96 (Q): HA 4.831 4.831 4.373 0.458 RESID 96 (Q): C 174.674 174.674 176.152 -1.478 RESID 96 (Q): CA 54.632 54.632 56.872 -2.240 RESID 96 (Q): CB 31.165 31.165 30.739 0.426 RESID 96 (Q): H 10.106 10.106 8.384 1.722 RESID 97 (K): N 120.717 120.717 118.698 2.019 RESID 97 (K): HA 4.658 4.658 4.824 -0.166 RESID 97 (K): C 173.200 173.200 174.017 -0.817 RESID 97 (K): CA 56.528 56.528 56.361 0.167 RESID 97 (K): CB 36.462 36.462 36.030 0.432 RESID 97 (K): H 7.958 7.958 7.519 0.439 RESID 98 (I): N 125.089 125.089 124.609 0.480 RESID 98 (I): HA 5.221 5.221 4.722 0.499 RESID 98 (I): C 175.821 175.821 175.742 0.079 RESID 98 (I): CA 60.078 60.078 60.222 -0.144 RESID 98 (I): CB 42.082 42.082 39.890 2.192 RESID 98 (I): H 8.458 8.458 8.696 -0.238 RESID 99 (W): N 129.003 129.003 127.662 1.341 RESID 99 (W): HA 4.661 4.661 5.011 -0.350 RESID 99 (W): C 170.353 170.353 172.789 -2.436 RESID 99 (W): CA 56.388 56.388 55.582 0.806 RESID 99 (W): CB 31.158 31.158 30.650 0.508 RESID 99 (W): H 9.291 9.291 8.289 1.002 RESID 100 (I): N 117.739 117.739 120.036 -2.297 RESID 100 (I): HA 4.616 4.616 4.869 -0.253 RESID 100 (I): C 176.258 176.258 175.384 0.874 RESID 100 (I): CA 58.973 58.973 60.165 -1.192 RESID 100 (I): CB 40.734 40.734 40.544 0.190 RESID 100 (I): H 7.778 7.778 8.388 -0.610 RESID 101 (T): N 120.676 120.676 120.220 0.456 RESID 101 (T): HA 4.755 4.755 4.756 -0.001 RESID 101 (T): C 172.069 172.069 172.875 -0.806 RESID 101 (T): CA 57.557 57.557 59.403 -1.845 RESID 101 (T): CB 70.656 70.656 71.018 -0.362 RESID 101 (T): H 8.587 8.587 8.801 -0.214 RESID 102 (H): N 119.885 119.885 119.223 0.662 RESID 102 (H): HA 5.401 5.401 4.656 0.745 RESID 102 (H): C 176.781 176.781 176.645 0.136 RESID 102 (H): CA 54.482 54.482 56.963 -2.481 RESID 102 (H): CB 31.240 31.240 29.768 1.472 RESID 102 (H): H 8.194 8.194 8.932 -0.738 RESID 103 (A): N 121.632 121.632 125.152 -3.520 RESID 103 (A): HA 3.710 3.710 4.010 -0.300 RESID 103 (A): C 177.587 177.587 177.111 0.476 RESID 103 (A): CA 54.899 54.899 54.440 0.459 RESID 103 (A): CB 17.981 17.981 18.825 -0.844 RESID 103 (A): H 8.405 8.405 8.896 -0.491 RESID 104 (D): N 114.513 114.513 115.410 -0.897 RESID 104 (D): HA 4.603 4.603 4.662 -0.059 RESID 104 (D): C 175.283 175.283 175.904 -0.621 RESID 104 (D): CA 53.070 53.070 54.183 -1.113 RESID 104 (D): CB 40.034 40.034 40.739 -0.705 RESID 104 (D): H 8.314 8.314 8.125 0.189 RESID 105 (D): N 119.184 119.184 122.112 -2.928 RESID 105 (D): HA 4.170 4.170 4.694 -0.524 RESID 105 (D): C 177.674 177.674 176.681 0.993 RESID 105 (D): CA 54.268 54.268 52.977 1.292 RESID 105 (D): CB 39.846 39.846 40.024 -0.178 RESID 105 (D): H 7.043 7.043 7.790 -0.747 RESID 106 (R): N 127.998 127.998 121.640 6.358 RESID 106 (R): HA 4.368 4.368 3.904 0.464 RESID 106 (R): C 177.709 177.709 178.230 -0.521 RESID 106 (R): CA 55.888 55.888 58.987 -3.099 RESID 106 (R): CB 29.264 29.264 29.251 0.013 RESID 106 (R): H 8.921 8.921 8.547 0.374 RESID 107 (T): N 111.880 111.880 111.704 0.176 RESID 107 (T): HA 4.139 4.139 4.040 0.099 RESID 107 (T): C 173.548 173.548 175.730 -2.182 RESID 107 (T): CA 62.350 62.350 64.832 -2.482 RESID 107 (T): CB 68.935 68.935 68.472 0.463 RESID 107 (T): H 8.857 8.857 8.057 0.800 RESID 108 (V): N 118.971 118.971 112.205 6.766 RESID 108 (V): HA 3.942 3.942 4.537 -0.595 RESID 108 (V): C 176.853 176.853 175.677 1.176 RESID 108 (V): CA 63.878 63.878 62.058 1.820 RESID 108 (V): CB 32.470 32.470 32.423 0.047 RESID 108 (V): H 6.811 6.811 8.006 -1.195 RESID 109 (I): N 120.334 120.334 119.717 0.617 RESID 109 (I): HA 3.438 3.438 4.307 -0.869 RESID 109 (I): C 173.191 173.191 175.700 -2.509 RESID 109 (I): CA 60.963 60.963 59.927 1.036 RESID 109 (I): CB 33.933 33.933 36.252 -2.319 RESID 109 (I): H 8.053 8.053 8.158 -0.105 RESID 110 (I): N 118.981 118.981 119.854 -0.873 RESID 110 (I): HA 4.542 4.542 4.458 0.084 RESID 110 (I): C 174.405 174.405 174.773 -0.368 RESID 110 (I): CA 57.932 57.932 58.696 -0.764 RESID 110 (I): CB 42.146 42.146 38.746 3.400 RESID 110 (I): H 6.877 6.877 7.682 -0.805 RESID 111 (K): N 123.307 123.307 120.026 3.281 RESID 111 (K): HA 4.609 4.609 4.815 -0.206 RESID 111 (K): C 176.528 176.528 176.219 0.309 RESID 111 (K): CA 56.695 56.695 55.190 1.505 RESID 111 (K): CB 33.092 33.092 33.968 -0.876 RESID 111 (K): H 8.492 8.492 8.118 0.374 RESID 112 (K): N 121.425 121.425 124.575 -3.150 RESID 112 (K): HA 4.706 4.706 4.511 0.195 RESID 112 (K): C 175.996 175.996 176.133 -0.137 RESID 112 (K): CA 53.271 53.271 55.368 -2.097 RESID 112 (K): CB 36.089 36.089 34.811 1.278 RESID 112 (K): H 8.351 8.351 8.825 -0.474 RESID 113 (E): N 119.533 119.533 121.421 -1.888 RESID 113 (E): HA 4.372 4.372 4.239 0.133 RESID 113 (E): C 174.477 174.477 175.787 -1.310 RESID 113 (E): CA 55.175 55.175 56.764 -1.589 RESID 113 (E): CB 29.097 29.097 30.216 -1.119 RESID 113 (E): H 8.815 8.815 8.818 -0.003 RESID 114 (E): N 117.843 117.843 118.314 -0.471 RESID 114 (E): HA 4.701 4.701 4.709 -0.008 RESID 114 (E): C 172.378 172.378 173.905 -1.527 RESID 114 (E): CA 52.633 52.633 52.779 -0.146 RESID 114 (E): CB 30.487 30.487 30.462 0.025 RESID 114 (E): H 7.426 7.426 7.662 -0.236 RESID 115 (P): HA 4.725 4.725 4.949 -0.224 RESID 115 (P): CA 62.352 62.352 62.945 -0.593 RESID 115 (P): CB 30.706 30.706 31.466 -0.760 RESID 116 (I): N 130.464 130.464 124.097 6.367 RESID 116 (I): HA 4.785 4.785 4.912 -0.127 RESID 116 (I): C 172.992 172.992 174.273 -1.281 RESID 116 (I): CA 56.976 56.976 58.961 -1.984 RESID 116 (I): CB 41.420 41.420 42.035 -0.615 RESID 116 (I): H 7.830 7.830 8.317 -0.487 RESID 117 (L): N 128.504 128.504 129.216 -0.712 RESID 117 (L): HA 5.307 5.307 5.197 0.110 RESID 117 (L): C 174.488 174.488 175.077 -0.589 RESID 117 (L): CA 52.062 52.062 53.257 -1.195 RESID 117 (L): CB 45.447 45.447 44.394 1.053 RESID 117 (L): H 8.838 8.838 9.152 -0.314 RESID 118 (T): N 125.436 125.436 123.281 2.155 RESID 118 (T): HA 5.417 5.417 4.927 0.490 RESID 118 (T): C 173.169 173.169 172.738 0.431 RESID 118 (T): CA 60.596 60.596 61.948 -1.352 RESID 118 (T): CB 68.558 68.558 70.510 -1.952 RESID 118 (T): H 8.938 8.938 9.115 -0.177 RESID 119 (L): N 128.310 128.310 130.039 -1.729 RESID 119 (L): HA 5.103 5.103 5.129 -0.026 RESID 119 (L): C 174.404 174.404 174.697 -0.293 RESID 119 (L): CA 52.439 52.439 52.983 -0.544 RESID 119 (L): CB 44.373 44.373 45.056 -0.683 RESID 119 (L): H 9.280 9.280 8.620 0.660 RESID 120 (T): N 117.635 117.635 120.447 -2.812 RESID 120 (T): HA 5.590 5.590 5.680 -0.090 RESID 120 (T): C 172.735 172.735 174.028 -1.293 RESID 120 (T): CA 57.360 57.360 59.775 -2.415 RESID 120 (T): CB 70.136 70.136 70.925 -0.789 RESID 120 (T): H 8.640 8.640 9.178 -0.538 RESID 121 (T): N 116.149 116.149 118.749 -2.600 RESID 121 (T): HA 4.766 4.766 5.522 -0.756 RESID 121 (T): C 174.145 174.145 173.550 0.595 RESID 121 (T): CA 59.550 59.550 60.240 -0.690 RESID 121 (T): CB 71.701 71.701 72.781 -1.080 RESID 121 (T): H 8.374 8.374 8.333 0.041 RESID 123 (Y): N 121.847 121.847 118.136 3.711 RESID 123 (Y): H 7.461 7.461 8.154 -0.693 RESID 125 (F): N 120.754 120.754 112.783 7.971 RESID 125 (F): HA 4.420 4.420 4.289 0.131 RESID 125 (F): C 176.083 176.083 177.029 -0.946 RESID 125 (F): CA 58.918 58.918 59.636 -0.718 RESID 125 (F): CB 38.624 38.624 37.374 1.250 RESID 125 (F): H 7.334 7.334 7.391 -0.057 RESID 126 (D): N 114.938 114.938 119.498 -4.560 RESID 126 (D): HA 4.548 4.548 4.407 0.141 RESID 126 (D): C 175.285 175.285 176.604 -1.319 RESID 126 (D): CA 51.974 51.974 56.039 -4.065 RESID 126 (D): CB 39.454 39.454 40.737 -1.283 RESID 126 (D): H 8.179 8.179 7.514 0.665 RESID 127 (Y): N 121.170 121.170 120.511 0.659 RESID 127 (Y): HA 3.947 3.947 4.345 -0.398 RESID 127 (Y): C 175.022 175.022 175.618 -0.596 RESID 127 (Y): CA 58.734 58.734 58.097 0.637 RESID 127 (Y): CB 39.330 39.330 39.383 -0.053 RESID 127 (Y): H 7.196 7.196 8.090 -0.894 RESID 128 (I): N 127.293 127.293 125.086 2.207 RESID 128 (I): HA 4.081 4.081 3.547 0.534 RESID 128 (I): C 174.579 174.579 175.891 -1.312 RESID 128 (I): CA 60.165 60.165 61.566 -1.401 RESID 128 (I): CB 37.120 37.120 34.512 2.608 RESID 128 (I): H 7.634 7.634 7.908 -0.274 RESID 129 (G): N 114.862 114.862 116.251 -1.389 RESID 129 (G): C 172.992 172.992 172.542 0.450 RESID 129 (G): CA 43.458 43.458 44.901 -1.443 RESID 129 (G): H 8.150 8.150 8.293 -0.143 RESID 130 (D): N 122.165 122.165 123.546 -1.381 RESID 130 (D): HA 4.639 4.639 4.960 -0.321 RESID 130 (D): C 174.579 174.579 174.601 -0.022 RESID 130 (D): CA 53.344 53.344 52.984 0.360 RESID 130 (D): CB 39.979 39.979 43.154 -3.175 RESID 130 (D): H 8.541 8.541 8.513 0.028 RESID 131 (A): N 129.087 129.087 127.617 1.470 RESID 131 (A): HA 3.673 3.673 4.342 -0.669 RESID 131 (A): C 176.791 176.791 175.660 1.131 RESID 131 (A): CA 50.186 50.186 48.999 1.187 RESID 131 (A): CB 17.692 17.692 17.906 -0.214 RESID 131 (A): H 8.280 8.280 8.298 -0.018 RESID 133 (D): N 117.477 117.477 115.204 2.273 RESID 133 (D): HA 5.512 5.512 4.735 0.777 RESID 133 (D): C 175.988 175.988 175.133 0.855 RESID 133 (D): CA 53.067 53.067 52.899 0.168 RESID 133 (D): CB 45.102 45.102 43.647 1.455 RESID 133 (D): H 7.355 7.355 7.872 -0.517 RESID 134 (R): N 120.986 120.986 119.851 1.135 RESID 134 (R): HA 4.871 4.871 4.505 0.366 RESID 134 (R): C 172.288 172.288 175.409 -3.121 RESID 134 (R): CA 53.958 53.958 53.450 0.508 RESID 134 (R): CB 33.787 33.787 31.561 2.226 RESID 134 (R): H 9.308 9.308 9.057 0.251 RESID 135 (Y): N 127.342 127.342 125.398 1.944 RESID 135 (Y): HA 4.037 4.037 4.263 -0.226 RESID 135 (Y): C 173.811 173.811 174.045 -0.234 RESID 135 (Y): CA 57.419 57.419 59.374 -1.955 RESID 135 (Y): CB 40.515 40.515 39.327 1.188 RESID 135 (Y): H 8.867 8.867 8.433 0.434 RESID 136 (I): N 128.458 128.458 126.731 1.727 RESID 136 (I): HA 4.133 4.133 4.686 -0.553 RESID 136 (I): C 173.610 173.610 173.990 -0.380 RESID 136 (I): CA 58.968 58.968 58.336 0.632 RESID 136 (I): CB 40.998 40.998 38.708 2.291 RESID 136 (I): H 8.569 8.569 8.520 0.049 RESID 137 (I): N 123.623 123.623 128.412 -4.789 RESID 137 (I): HA 4.330 4.330 4.044 0.286 RESID 137 (I): C 173.524 173.524 174.010 -0.486 RESID 137 (I): CA 59.873 59.873 59.879 -0.006 RESID 137 (I): CB 40.767 40.767 39.266 1.502 RESID 137 (I): H 8.263 8.263 8.575 -0.312 RESID 138 (E): N 127.009 127.009 129.386 -2.377 RESID 138 (E): HA 5.219 5.219 4.818 0.401 RESID 138 (E): C 175.383 175.383 174.778 0.605 RESID 138 (E): CA 54.895 54.895 54.921 -0.026 RESID 138 (E): CB 33.904 33.904 32.528 1.376 RESID 138 (E): H 9.166 9.166 7.977 1.189 RESID 139 (A): N 132.785 132.785 127.703 5.082 RESID 139 (A): HA 5.231 5.231 5.390 -0.159 RESID 139 (A): C 173.789 173.789 174.994 -1.205 RESID 139 (A): CA 50.197 50.197 51.099 -0.902 RESID 139 (A): CB 24.262 24.262 23.240 1.022 RESID 139 (A): H 10.313 10.313 8.610 1.703 RESID 140 (K): N 120.672 120.672 123.757 -3.085 RESID 140 (K): HA 5.062 5.062 5.210 -0.148 RESID 140 (K): C 175.807 175.807 175.131 0.676 RESID 140 (K): CA 54.250 54.250 53.959 0.291 RESID 140 (K): CB 34.937 34.937 36.849 -1.912 RESID 140 (K): H 8.507 8.507 8.420 0.087 RESID 141 (L): N 126.557 126.557 125.429 1.128 RESID 141 (L): HA 4.107 4.107 4.136 -0.029 RESID 141 (L): C 177.236 177.236 176.741 0.495 RESID 141 (L): CA 56.169 56.169 55.354 0.815 RESID 141 (L): CB 42.408 42.408 42.219 0.189 RESID 141 (L): H 7.560 7.560 8.246 -0.686 RESID 142 (T): N 119.454 119.454 120.695 -1.241 RESID 142 (T): HA 4.522 4.522 4.480 0.042 RESID 142 (T): C 175.187 175.187 174.394 0.793 RESID 142 (T): CA 60.915 60.915 61.606 -0.691 RESID 142 (T): CB 69.490 69.490 70.169 -0.679 RESID 142 (T): H 9.562 9.562 8.872 0.690 RESID 143 (G): N 109.946 109.946 109.184 0.762 RESID 143 (G): C 170.713 170.713 171.453 -0.740 RESID 143 (G): CA 45.254 45.254 44.583 0.672 RESID 143 (G): H 7.513 7.513 7.463 0.050 RESID 144 (S): N 112.778 112.778 115.599 -2.821 RESID 144 (S): HA 5.059 5.059 5.091 -0.032 RESID 144 (S): C 173.178 173.178 172.444 0.734 RESID 144 (S): CA 56.393 56.393 56.380 0.014 RESID 144 (S): CB 65.587 65.587 66.284 -0.697 RESID 144 (S): H 7.877 7.877 7.909 -0.032 RESID 145 (Y): N 119.351 119.351 120.996 -1.645 RESID 145 (Y): HA 4.755 4.755 4.714 0.041 RESID 145 (Y): C 174.580 174.580 174.697 -0.117 RESID 145 (Y): CA 56.413 56.413 57.061 -0.648 RESID 145 (Y): CB 40.096 40.096 42.323 -2.227 RESID 145 (Y): H 8.374 8.374 9.151 -0.777 RESID 146 (S): N 117.533 117.533 116.485 1.048 RESID 146 (S): HA 4.564 4.564 4.624 -0.060 RESID 146 (S): CA 58.000 58.000 56.774 1.226 RESID 146 (S): CB 63.905 63.905 64.373 -0.468 RESID 146 (S): H 8.502 8.502 8.465 0.037 N HA C CA CB H RESID 8 (T): -1.827 -0.208 0.587 -0.108 -0.846 0.019 RESID 9 (E): 4.067 0.182 0.941 -1.306 0.009 -0.249 RESID 10 (H): -0.720 -0.081 -0.986 -1.946 -0.550 -1.063 RESID 11 (K): -4.578 -0.250 0.599 -0.970 -1.476 0.258 RESID 12 (E): -2.211 -0.219 0.502 1.131 -0.332 -0.082 RESID 13 (G): 1.421 ----- 0.043 0.062 ----- 0.517 RESID 14 (E): -0.421 -0.238 0.682 1.073 -0.962 0.501 RESID 15 (K): -2.608 0.294 0.548 -0.644 -0.419 -0.097 RESID 16 (V): -2.092 0.357 0.128 -1.351 1.417 0.625 RESID 17 (A): 0.659 0.296 -0.055 1.064 0.334 0.618 RESID 18 (M): -2.350 0.311 0.382 -0.405 -2.596 -0.028 RESID 19 (L): -0.275 -0.195 -0.837 -0.342 0.014 -0.038 RESID 20 (N): 1.020 -0.060 0.292 -1.239 -0.978 0.893 RESID 21 (I): -1.601 -0.215 -0.197 0.181 -0.334 -0.616 RESID 22 (P): ----- -0.036 ----- 0.039 -0.019 ----- RESID 23 (K): -0.020 -0.146 -0.373 -0.512 0.625 1.210 RESID 24 (L): -4.603 -0.198 -0.711 -1.508 1.073 -0.974 RESID 25 (K): -0.105 -0.060 -0.615 -0.860 -0.487 -0.355 RESID 26 (K): -4.268 0.115 -0.853 -1.186 1.274 -1.246 RESID 27 (K): 1.072 0.069 0.221 -1.320 -0.358 -0.143 RESID 28 (F): -2.165 -0.020 1.754 -0.927 -1.699 -0.043 RESID 29 (S): 3.330 0.102 -1.575 2.222 0.808 0.236 RESID 30 (I): -3.494 0.775 -0.016 -1.369 0.979 -0.357 RESID 31 (Y): 0.769 0.578 -0.626 -0.475 0.635 0.695 RESID 32 (W): -3.257 0.122 -0.840 -2.215 -0.938 0.352 RESID 33 (G): 6.760 ----- -0.091 0.205 ----- 0.376 RESID 34 (A): -2.327 -0.166 -0.204 -1.491 -2.560 -0.158 RESID 35 (D): -7.020 -0.298 -0.152 -0.926 0.217 -0.644 RESID 36 (D): -2.335 -0.366 -0.071 -0.589 -1.023 0.214 RESID 37 (A): -3.732 -0.236 1.411 -0.069 -0.969 -0.135 RESID 38 (T): ----- -0.495 ----- 7.396 3.113 -0.169 RESID 42 (G): 2.362 ----- ----- 1.142 ----- ----- RESID 43 (V): 1.048 0.072 0.383 -0.064 -2.878 0.577 RESID 44 (G): 2.345 ----- 0.698 0.119 ----- 0.804 RESID 45 (M): 0.577 -0.209 -0.439 -0.757 -0.893 0.088 RESID 46 (F): 0.727 -0.617 0.947 -0.045 0.521 0.553 RESID 47 (V): 4.272 -0.228 0.136 -0.063 -1.245 0.608 RESID 48 (S): -2.010 -0.005 -0.483 0.556 -0.376 -0.832 RESID 49 (D): -3.241 0.049 -2.527 -1.285 -0.285 -0.076 RESID 50 (V): -3.299 0.092 -2.008 -2.027 0.410 0.310 RESID 51 (T): -6.276 0.789 -0.625 -3.119 2.084 -0.979 RESID 52 (T): -6.277 0.205 3.261 -0.145 0.873 -0.323 RESID 53 (T): 0.605 -0.263 2.240 2.317 -2.739 0.391 RESID 54 (P): ----- -0.540 ----- 1.987 -0.167 ----- RESID 55 (S): -7.525 0.234 2.562 0.397 -2.004 -1.018 RESID 56 (G): 1.516 ----- 1.585 -0.201 ----- 0.590 RESID 57 (G): -5.030 ----- -0.696 0.823 ----- -1.192 RESID 58 (G): -0.032 ----- 0.117 -0.984 ----- -0.289 RESID 59 (H): 4.783 0.362 0.202 -2.041 -0.008 0.415 RESID 60 (T): 2.000 -0.163 -1.240 -0.509 -0.072 0.499 RESID 61 (V): -1.033 -0.419 -0.741 -1.009 -0.453 -0.238 RESID 62 (L): -1.579 0.452 0.163 -2.095 -1.331 -0.011 RESID 63 (S): -0.670 -0.349 1.225 -1.503 -0.954 0.154 RESID 64 (G): -0.019 ----- 0.641 0.400 ----- 0.422 RESID 74 (G): ----- ----- -1.689 -0.479 ----- ----- RESID 75 (Q): -3.065 0.021 -0.213 -1.460 0.042 -0.509 RESID 76 (L): -2.001 -0.013 0.097 -0.321 1.495 -0.281 RESID 77 (K): 1.285 0.074 -0.091 -2.638 1.933 1.832 RESID 78 (E): -3.489 -0.700 0.296 0.767 -1.443 -0.098 RESID 79 (K): -2.206 -0.517 -0.328 2.660 -2.576 1.039 RESID 80 (D): -1.556 0.302 1.036 0.409 0.027 0.419 RESID 81 (T): -2.053 0.413 0.794 0.149 -0.513 -0.140 RESID 82 (L): -4.526 -0.049 -0.860 -0.082 1.472 0.053 RESID 83 (V): -2.092 -0.058 -0.479 0.891 2.009 -0.378 RESID 84 (L): 1.046 0.322 -0.448 -0.410 1.872 0.379 RESID 85 (E): 1.383 -0.053 0.384 -0.706 -0.333 0.081 RESID 86 (Y): -1.232 0.041 -0.413 -0.326 -0.768 -0.279 RESID 87 (D): 2.647 -0.461 -4.006 -0.622 0.124 -0.421 RESID 88 (N): 0.205 -0.157 -0.204 -0.493 -0.400 -0.216 RESID 89 (K): 0.276 -0.163 -0.852 -0.613 -0.069 0.270 RESID 90 (T): -3.086 -0.597 -1.056 -0.257 -0.365 -0.509 RESID 91 (Y): -0.362 -0.024 -1.151 -0.552 0.641 -0.460 RESID 92 (T): -2.398 0.198 -0.944 -0.690 0.445 -0.559 RESID 93 (Y): -2.805 -0.137 -0.793 -0.592 -0.381 -0.138 RESID 94 (E): 0.929 -0.139 1.773 -0.496 -0.701 0.074 RESID 95 (I): 1.273 -0.524 0.407 1.597 0.057 0.698 RESID 96 (Q): 0.587 0.458 -1.478 -2.240 0.426 1.722 RESID 97 (K): 2.019 -0.166 -0.817 0.167 0.432 0.439 RESID 98 (I): 0.480 0.499 0.079 -0.144 2.192 -0.238 RESID 99 (W): 1.341 -0.350 -2.436 0.806 0.508 1.002 RESID 100 (I): -2.297 -0.253 0.874 -1.192 0.190 -0.610 RESID 101 (T): 0.456 -0.001 -0.806 -1.845 -0.362 -0.214 RESID 102 (H): 0.662 0.745 0.136 -2.481 1.472 -0.738 RESID 103 (A): -3.520 -0.300 0.476 0.459 -0.844 -0.491 RESID 104 (D): -0.897 -0.059 -0.621 -1.113 -0.705 0.189 RESID 105 (D): -2.928 -0.524 0.993 1.292 -0.178 -0.747 RESID 106 (R): 6.358 0.464 -0.521 -3.099 0.013 0.374 RESID 107 (T): 0.176 0.099 -2.182 -2.482 0.463 0.800 RESID 108 (V): 6.766 -0.595 1.176 1.820 0.047 -1.195 RESID 109 (I): 0.617 -0.869 -2.509 1.036 -2.319 -0.105 RESID 110 (I): -0.873 0.084 -0.368 -0.764 3.400 -0.805 RESID 111 (K): 3.281 -0.206 0.309 1.505 -0.876 0.374 RESID 112 (K): -3.150 0.195 -0.137 -2.097 1.278 -0.474 RESID 113 (E): -1.888 0.133 -1.310 -1.589 -1.119 -0.003 RESID 114 (E): -0.471 -0.008 -1.527 -0.146 0.025 -0.236 RESID 115 (P): ----- -0.224 ----- -0.593 -0.760 ----- RESID 116 (I): 6.367 -0.127 -1.281 -1.984 -0.615 -0.487 RESID 117 (L): -0.712 0.110 -0.589 -1.195 1.053 -0.314 RESID 118 (T): 2.155 0.490 0.431 -1.352 -1.952 -0.177 RESID 119 (L): -1.729 -0.026 -0.293 -0.544 -0.683 0.660 RESID 120 (T): -2.812 -0.090 -1.293 -2.415 -0.789 -0.538 RESID 121 (T): -2.600 -0.756 0.595 -0.690 -1.080 0.041 RESID 123 (Y): 3.711 ----- ----- ----- ----- -0.693 RESID 125 (F): 7.971 0.131 -0.946 -0.718 1.250 -0.057 RESID 126 (D): -4.560 0.141 -1.319 -4.065 -1.283 0.665 RESID 127 (Y): 0.659 -0.398 -0.596 0.637 -0.053 -0.894 RESID 128 (I): 2.207 0.534 -1.312 -1.401 2.608 -0.274 RESID 129 (G): -1.389 ----- 0.450 -1.443 ----- -0.143 RESID 130 (D): -1.381 -0.321 -0.022 0.360 -3.175 0.028 RESID 131 (A): 1.470 -0.669 1.131 1.187 -0.214 -0.018 RESID 133 (D): 2.273 0.777 0.855 0.168 1.455 -0.517 RESID 134 (R): 1.135 0.366 -3.121 0.508 2.226 0.251 RESID 135 (Y): 1.944 -0.226 -0.234 -1.955 1.188 0.434 RESID 136 (I): 1.727 -0.553 -0.380 0.632 2.291 0.049 RESID 137 (I): -4.789 0.286 -0.486 -0.006 1.502 -0.312 RESID 138 (E): -2.377 0.401 0.605 -0.026 1.376 1.189 RESID 139 (A): 5.082 -0.159 -1.205 -0.902 1.022 1.703 RESID 140 (K): -3.085 -0.148 0.676 0.291 -1.912 0.087 RESID 141 (L): 1.128 -0.029 0.495 0.815 0.189 -0.686 RESID 142 (T): -1.241 0.042 0.793 -0.691 -0.679 0.690 RESID 143 (G): 0.762 ----- -0.740 0.672 ----- 0.050 RESID 144 (S): -2.821 -0.032 0.734 0.014 -0.697 -0.032 RESID 145 (Y): -1.645 0.041 -0.117 -0.648 -2.227 -0.777 RESID 146 (S): 1.048 -0.060 ----- 1.226 -0.468 0.037 DATA CS_STAT_INFO N RMS: 2.946 ppm Count: 120 Average Difference: 0.443 +/- 2.925 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 134 Average Difference: 0.050 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 1.102 ppm Count: 117 Average Difference: 0.182 +/- 1.091 ppm DATA CS_STAT_INFO CA RMS: 1.439 ppm Count: 124 Average Difference: 0.396 +/- 1.389 ppm DATA CS_STAT_INFO CB RMS: 1.287 ppm Count: 113 Average Difference: 0.076 +/- 1.291 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 120 Average Difference: 0.000 +/- 0.597 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 7 (Q): N 122.485 122.485 120.456 2.029 RESID 7 (Q): CA 55.218 55.218 56.459 -1.242 RESID 7 (Q): CB 28.842 28.842 30.137 -1.295 RESID 7 (Q): H 8.175 8.175 8.659 -0.484 RESID 8 (T): N 115.244 115.244 119.162 -3.918 RESID 8 (T): HA 4.189 4.189 4.557 -0.368 RESID 8 (T): C 173.961 173.961 174.665 -0.704 RESID 8 (T): CA 61.486 61.486 62.320 -0.834 RESID 8 (T): CB 69.316 69.316 69.599 -0.283 RESID 8 (T): H 8.027 8.027 8.569 -0.542 RESID 9 (E): N 123.496 123.496 122.591 0.905 RESID 9 (E): HA 4.060 4.060 3.878 0.182 RESID 9 (E): C 175.555 175.555 176.930 -1.375 RESID 9 (E): CA 55.868 55.868 58.536 -2.668 RESID 9 (E): CB 29.611 29.611 29.578 0.033 RESID 9 (E): H 8.225 8.225 7.551 0.674 RESID 10 (H): N 119.084 119.084 115.216 3.868 RESID 10 (H): HA 4.384 4.384 4.008 0.376 RESID 10 (H): C 173.742 173.742 174.152 -0.410 RESID 10 (H): CA 53.932 53.932 55.070 -1.138 RESID 10 (H): CB 28.922 28.922 29.323 -0.401 RESID 10 (H): H 7.357 7.357 7.732 -0.375 RESID 11 (K): N 121.509 121.509 121.534 -0.025 RESID 11 (K): HA 4.469 4.469 4.211 0.258 RESID 11 (K): C 176.210 176.210 176.621 -0.411 RESID 11 (K): CA 54.245 54.245 56.291 -2.046 RESID 11 (K): CB 33.548 33.548 32.758 0.790 RESID 11 (K): H 8.409 8.409 7.892 0.517 RESID 12 (E): N 123.025 123.025 123.988 -0.963 RESID 12 (E): HA 4.240 4.240 4.505 -0.265 RESID 12 (E): C 178.023 178.023 177.559 0.464 RESID 12 (E): CA 58.350 58.350 57.516 0.834 RESID 12 (E): CB 29.254 29.254 29.686 -0.433 RESID 12 (E): H 8.929 8.929 8.655 0.274 RESID 13 (G): N 113.216 113.216 111.132 2.084 RESID 13 (G): C 174.141 174.141 174.013 0.128 RESID 13 (G): CA 45.243 45.243 45.423 -0.180 RESID 13 (G): H 9.714 9.714 9.235 0.479 RESID 14 (E): N 120.782 120.782 120.410 0.372 RESID 14 (E): HA 4.472 4.472 4.736 -0.264 RESID 14 (E): C 176.436 176.436 175.702 0.734 RESID 14 (E): CA 55.641 55.641 54.084 1.557 RESID 14 (E): CB 30.989 30.989 32.273 -1.284 RESID 14 (E): H 8.289 8.289 7.799 0.490 RESID 15 (K): N 125.126 125.126 126.751 -1.625 RESID 15 (K): HA 4.100 4.100 3.896 0.204 RESID 15 (K): C 176.970 176.970 176.411 0.559 RESID 15 (K): CA 57.098 57.098 57.810 -0.712 RESID 15 (K): CB 31.680 31.680 32.189 -0.509 RESID 15 (K): H 8.978 8.978 9.048 -0.070 RESID 16 (V): N 119.214 119.214 121.019 -1.805 RESID 16 (V): HA 4.572 4.572 4.222 0.350 RESID 16 (V): C 174.148 174.148 174.152 -0.004 RESID 16 (V): CA 60.141 60.141 61.548 -1.407 RESID 16 (V): CB 34.881 34.881 33.409 1.472 RESID 16 (V): H 8.976 8.976 8.086 0.890 RESID 17 (A): N 121.368 121.368 120.730 0.638 RESID 17 (A): HA 5.186 5.186 4.923 0.263 RESID 17 (A): C 174.664 174.664 174.709 -0.045 RESID 17 (A): CA 51.098 51.098 50.091 1.007 RESID 17 (A): CB 22.853 22.853 22.696 0.157 RESID 17 (A): H 8.069 8.069 7.507 0.562 RESID 18 (M): N 116.475 116.475 119.236 -2.761 RESID 18 (M): HA 5.303 5.303 5.072 0.231 RESID 18 (M): C 174.413 174.413 173.836 0.577 RESID 18 (M): CA 53.607 53.607 54.606 -0.999 RESID 18 (M): CB 35.038 35.038 37.345 -2.307 RESID 18 (M): H 8.142 8.142 8.342 -0.200 RESID 19 (L): N 126.244 126.244 126.692 -0.448 RESID 19 (L): HA 5.268 5.268 5.257 0.011 RESID 19 (L): C 173.617 173.617 174.269 -0.652 RESID 19 (L): CA 52.851 52.851 53.410 -0.559 RESID 19 (L): CB 44.705 44.705 44.508 0.197 RESID 19 (L): H 9.369 9.369 9.503 -0.134 RESID 20 (N): N 126.596 126.596 125.644 0.952 RESID 20 (N): HA 5.340 5.340 5.340 -0.000 RESID 20 (N): C 174.316 174.316 173.912 0.404 RESID 20 (N): CA 51.344 51.344 51.857 -0.513 RESID 20 (N): CB 40.972 40.972 41.707 -0.735 RESID 20 (N): H 10.032 10.032 9.347 0.685 RESID 21 (I): N 123.799 123.799 126.083 -2.284 RESID 21 (I): HA 4.829 4.829 4.840 -0.011 RESID 21 (I): C 174.409 174.409 175.140 -0.731 RESID 21 (I): CA 58.243 58.243 58.433 -0.190 RESID 21 (I): CB 37.477 37.477 38.555 -1.078 RESID 21 (I): H 8.614 8.614 9.207 -0.593 RESID 22 (P): HA 4.178 4.178 4.442 -0.264 RESID 22 (P): CA 65.629 65.629 65.201 0.427 RESID 22 (P): CB 31.806 31.806 32.007 -0.201 RESID 23 (K): N 118.170 118.170 119.099 -0.929 RESID 23 (K): HA 3.943 3.943 4.135 -0.192 RESID 23 (K): C 177.231 177.231 177.422 -0.191 RESID 23 (K): CA 58.643 58.643 58.888 -0.245 RESID 23 (K): CB 33.171 33.171 32.236 0.935 RESID 23 (K): H 9.365 9.365 8.492 0.873 RESID 24 (L): N 111.984 111.984 116.491 -4.507 RESID 24 (L): HA 4.319 4.319 4.469 -0.150 RESID 24 (L): C 175.562 175.562 175.874 -0.312 RESID 24 (L): CA 52.965 52.965 54.397 -1.432 RESID 24 (L): CB 42.473 42.473 41.391 1.082 RESID 24 (L): H 6.919 6.919 7.947 -1.028 RESID 25 (K): N 115.814 115.814 117.240 -1.426 RESID 25 (K): HA 3.849 3.849 3.999 -0.150 RESID 25 (K): C 175.297 175.297 175.561 -0.264 RESID 25 (K): CA 56.598 56.598 57.382 -0.784 RESID 25 (K): CB 28.918 28.918 29.872 -0.954 RESID 25 (K): H 7.912 7.912 7.365 0.547 RESID 26 (K): N 115.145 115.145 117.876 -2.731 RESID 26 (K): HA 4.559 4.559 4.544 0.015 RESID 26 (K): C 173.961 173.961 174.260 -0.299 RESID 26 (K): CA 53.788 53.788 54.279 -0.492 RESID 26 (K): CB 37.483 37.483 37.545 -0.062 RESID 26 (K): H 6.765 6.765 8.383 -1.618 RESID 27 (K): N 119.758 119.758 118.034 1.724 RESID 27 (K): HA 5.452 5.452 5.356 0.096 RESID 27 (K): C 175.482 175.482 175.439 0.043 RESID 27 (K): CA 53.883 53.883 55.228 -1.345 RESID 27 (K): CB 35.855 35.855 36.730 -0.875 RESID 27 (K): H 7.885 7.885 8.186 -0.301 RESID 28 (F): N 119.077 119.077 121.042 -1.965 RESID 28 (F): HA 4.871 4.871 4.767 0.104 RESID 28 (F): C 175.477 175.477 174.189 1.288 RESID 28 (F): CA 56.100 56.100 57.435 -1.335 RESID 28 (F): CB 42.734 42.734 43.638 -0.904 RESID 28 (F): H 9.397 9.397 9.561 -0.164 RESID 29 (S): N 121.189 121.189 119.972 1.217 RESID 29 (S): HA 4.848 4.848 4.485 0.363 RESID 29 (S): C 172.010 172.010 173.550 -1.540 RESID 29 (S): CA 59.961 59.961 58.149 1.812 RESID 29 (S): CB 64.433 64.433 63.070 1.363 RESID 29 (S): H 9.010 9.010 8.785 0.225 RESID 30 (I): N 120.881 120.881 127.311 -6.430 RESID 30 (I): HA 4.942 4.942 4.249 0.693 RESID 30 (I): C 174.874 174.874 174.925 -0.051 RESID 30 (I): CA 57.775 57.775 60.507 -2.732 RESID 30 (I): CB 38.001 38.001 38.502 -0.501 RESID 30 (I): H 8.084 8.084 8.267 -0.183 RESID 31 (Y): N 127.573 127.573 126.396 1.177 RESID 31 (Y): HA 5.299 5.299 4.927 0.372 RESID 31 (Y): C 174.806 174.806 175.653 -0.847 RESID 31 (Y): CA 56.120 56.120 56.447 -0.327 RESID 31 (Y): CB 41.139 41.139 41.055 0.084 RESID 31 (Y): H 9.174 9.174 8.521 0.653 RESID 32 (W): N 121.993 121.993 125.137 -3.144 RESID 32 (W): HA 4.583 4.583 4.436 0.147 RESID 32 (W): C 175.194 175.194 175.973 -0.779 RESID 32 (W): CA 57.396 57.396 59.618 -2.222 RESID 32 (W): CB 29.670 29.670 30.357 -0.687 RESID 32 (W): H 9.007 9.007 8.893 0.114 RESID 33 (G): N 120.470 120.470 113.773 6.697 RESID 33 (G): C 171.936 171.936 171.834 0.102 RESID 33 (G): CA 44.532 44.532 44.244 0.288 RESID 33 (G): H 7.758 7.758 7.639 0.119 RESID 34 (A): N 120.239 120.239 124.747 -4.508 RESID 34 (A): HA 4.447 4.447 4.637 -0.190 RESID 34 (A): C 176.174 176.174 175.901 0.273 RESID 34 (A): CA 49.913 49.913 51.543 -1.630 RESID 34 (A): CB 18.955 18.955 21.141 -2.186 RESID 34 (A): H 7.883 7.883 8.149 -0.266 RESID 35 (D): N 118.828 118.828 125.709 -6.881 RESID 35 (D): HA 4.450 4.450 4.804 -0.354 RESID 35 (D): C 175.990 175.990 176.258 -0.268 RESID 35 (D): CA 53.030 53.030 53.393 -0.363 RESID 35 (D): CB 41.508 41.508 42.691 -1.183 RESID 35 (D): H 7.944 7.944 8.591 -0.647 RESID 36 (D): N 121.051 121.051 122.722 -1.671 RESID 36 (D): HA 4.335 4.335 4.245 0.090 RESID 36 (D): C 177.296 177.296 177.120 0.176 RESID 36 (D): CA 55.183 55.183 55.401 -0.218 RESID 36 (D): CB 39.837 39.837 40.939 -1.102 RESID 36 (D): H 8.509 8.509 8.615 -0.106 RESID 37 (A): N 119.568 119.568 121.667 -2.099 RESID 37 (A): HA 4.060 4.060 4.182 -0.122 RESID 37 (A): C 179.598 179.598 177.423 2.175 RESID 37 (A): CA 53.967 53.967 53.447 0.520 RESID 37 (A): CB 18.009 18.009 18.848 -0.839 RESID 37 (A): H 8.169 8.169 7.826 0.343 RESID 38 (T): HA 3.850 3.850 4.197 -0.347 RESID 38 (T): CA 68.437 68.437 61.915 6.522 RESID 38 (T): CB 72.916 72.916 69.654 3.262 RESID 38 (T): H 7.621 7.621 7.514 0.107 RESID 42 (G): N 106.310 106.310 104.016 2.294 RESID 42 (G): CA 46.480 46.480 44.628 1.852 RESID 43 (V): N 121.961 121.961 119.007 2.954 RESID 43 (V): HA 4.481 4.481 4.739 -0.258 RESID 43 (V): C 174.308 174.308 173.594 0.714 RESID 43 (V): CA 61.079 61.079 61.565 -0.485 RESID 43 (V): CB 32.911 32.911 33.782 -0.871 RESID 43 (V): H 8.247 8.247 7.738 0.509 RESID 44 (G): N 114.325 114.325 114.502 -0.177 RESID 44 (G): C 172.465 172.465 171.685 0.780 RESID 44 (G): CA 43.458 43.458 43.388 0.070 RESID 44 (G): H 9.063 9.063 8.353 0.710 RESID 45 (M): N 125.031 125.031 121.644 3.387 RESID 45 (M): HA 4.742 4.742 5.088 -0.346 RESID 45 (M): C 173.873 173.873 174.324 -0.451 RESID 45 (M): CA 54.084 54.084 54.433 -0.349 RESID 45 (M): CB 34.548 34.548 35.201 -0.653 RESID 45 (M): H 8.966 8.966 8.865 0.101 RESID 46 (F): N 127.637 127.637 127.158 0.479 RESID 46 (F): HA 3.611 3.611 4.320 -0.709 RESID 46 (F): C 175.023 175.023 174.247 0.776 RESID 46 (F): CA 59.286 59.286 58.387 0.899 RESID 46 (F): CB 40.644 40.644 39.469 1.175 RESID 46 (F): H 8.790 8.790 8.195 0.595 RESID 47 (V): N 130.695 130.695 128.001 2.694 RESID 47 (V): HA 3.663 3.663 3.602 0.061 RESID 47 (V): C 174.235 174.235 174.923 -0.688 RESID 47 (V): CA 61.455 61.455 61.813 -0.358 RESID 47 (V): CB 32.002 32.002 31.501 0.501 RESID 47 (V): H 7.942 7.942 7.610 0.332 RESID 48 (S): N 120.391 120.391 121.334 -0.943 RESID 48 (S): HA 4.626 4.626 4.534 0.092 RESID 48 (S): C 173.167 173.167 172.951 0.216 RESID 48 (S): CA 57.384 57.384 56.750 0.634 RESID 48 (S): CB 65.720 65.720 65.376 0.344 RESID 48 (S): H 7.971 7.971 8.764 -0.793 RESID 49 (D): N 117.498 117.498 120.721 -3.223 RESID 49 (D): HA 4.603 4.603 4.565 0.038 RESID 49 (D): C 174.539 174.539 177.167 -2.628 RESID 49 (D): CA 55.222 55.222 56.737 -1.515 RESID 49 (D): CB 40.206 40.206 41.136 -0.930 RESID 49 (D): H 8.701 8.701 8.617 0.084 RESID 50 (V): N 109.465 109.465 112.522 -3.057 RESID 50 (V): HA 4.455 4.455 4.220 0.235 RESID 50 (V): C 174.487 174.487 175.456 -0.969 RESID 50 (V): CA 60.840 60.840 63.321 -2.481 RESID 50 (V): CB 32.067 32.067 32.124 -0.057 RESID 50 (V): H 7.770 7.770 7.527 0.243 RESID 51 (T): N 110.572 110.572 113.473 -2.901 RESID 51 (T): HA 5.293 5.293 4.552 0.741 RESID 51 (T): C 174.591 174.591 174.826 -0.235 RESID 51 (T): CA 58.487 58.487 61.859 -3.372 RESID 51 (T): CB 71.674 71.674 70.162 1.512 RESID 51 (T): H 7.095 7.095 7.421 -0.326 RESID 52 (T): N 109.706 109.706 114.854 -5.148 RESID 52 (T): HA 4.988 4.988 4.886 0.102 RESID 52 (T): C 177.060 177.060 173.812 3.248 RESID 52 (T): CA 59.777 59.777 60.215 -0.438 RESID 52 (T): CB 72.911 72.911 71.911 1.000 RESID 52 (T): H 8.836 8.836 9.017 -0.181 RESID 53 (T): N 113.970 113.970 111.704 2.266 RESID 53 (T): HA 4.601 4.601 4.901 -0.300 RESID 53 (T): C 176.085 176.085 173.515 2.570 RESID 53 (T): CA 60.920 60.920 58.120 2.800 RESID 53 (T): CB 67.192 67.192 69.705 -2.513 RESID 53 (T): H 8.857 8.857 8.407 0.450 RESID 54 (P): HA 4.023 4.023 4.585 -0.562 RESID 54 (P): CA 64.658 64.658 62.837 1.821 RESID 54 (P): CB 29.665 29.665 30.090 -0.425 RESID 55 (S): N 105.932 105.932 114.822 -8.890 RESID 55 (S): HA 4.448 4.448 4.268 0.180 RESID 55 (S): C 176.253 176.253 174.148 2.105 RESID 55 (S): CA 58.086 58.086 57.941 0.145 RESID 55 (S): CB 62.950 62.950 64.650 -1.700 RESID 55 (S): H 6.879 6.879 7.979 -1.100 RESID 56 (G): N 109.826 109.826 109.830 -0.004 RESID 56 (G): C 175.832 175.832 174.056 1.776 RESID 56 (G): CA 45.213 45.213 45.657 -0.445 RESID 56 (G): H 7.733 7.733 7.292 0.441 RESID 57 (G): N 105.805 105.805 110.854 -5.049 RESID 57 (G): C 172.905 172.905 173.595 -0.690 RESID 57 (G): CA 46.480 46.480 45.622 0.858 RESID 57 (G): H 7.481 7.481 8.664 -1.183 RESID 58 (G): N 109.086 109.086 108.897 0.189 RESID 58 (G): C 172.807 172.807 172.698 0.109 RESID 58 (G): CA 43.642 43.642 44.540 -0.898 RESID 58 (G): H 7.549 7.549 7.817 -0.268 RESID 59 (H): N 127.776 127.776 122.879 4.897 RESID 59 (H): HA 5.162 5.162 4.865 0.297 RESID 59 (H): C 174.930 174.930 174.618 0.312 RESID 59 (H): CA 52.820 52.820 55.014 -2.194 RESID 59 (H): CB 30.250 30.250 30.284 -0.034 RESID 59 (H): H 9.517 9.517 9.077 0.440 RESID 60 (T): N 127.768 127.768 125.574 2.194 RESID 60 (T): HA 4.870 4.870 4.884 -0.014 RESID 60 (T): C 171.847 171.847 173.160 -1.313 RESID 60 (T): CA 61.358 61.358 61.850 -0.492 RESID 60 (T): CB 69.821 69.821 69.476 0.345 RESID 60 (T): H 9.769 9.769 9.231 0.538 RESID 61 (V): N 126.493 126.493 127.924 -1.431 RESID 61 (V): HA 4.641 4.641 4.822 -0.181 RESID 61 (V): C 173.794 173.794 174.573 -0.779 RESID 61 (V): CA 59.808 59.808 60.855 -1.047 RESID 61 (V): CB 33.334 33.334 33.228 0.106 RESID 61 (V): H 8.534 8.534 8.809 -0.275 RESID 62 (L): N 126.342 126.342 128.896 -2.554 RESID 62 (L): HA 5.345 5.345 4.878 0.467 RESID 62 (L): C 175.554 175.554 175.643 -0.089 RESID 62 (L): CA 51.143 51.143 53.462 -2.319 RESID 62 (L): CB 43.344 43.344 44.820 -1.476 RESID 62 (L): H 9.284 9.284 9.453 -0.169 RESID 63 (S): N 116.370 116.370 117.004 -0.634 RESID 63 (S): HA 5.328 5.328 5.600 -0.272 RESID 63 (S): C 174.576 174.576 172.902 1.674 RESID 63 (S): CA 54.893 54.893 57.016 -2.123 RESID 63 (S): CB 64.901 64.901 66.872 -1.971 RESID 63 (S): H 9.117 9.117 8.520 0.597 RESID 64 (G): N 111.783 111.783 108.492 3.291 RESID 64 (G): C 173.058 173.058 171.828 1.230 RESID 64 (G): CA 45.547 45.547 44.655 0.892 RESID 64 (G): H 8.723 8.723 8.162 0.561 RESID 74 (G): C 173.703 173.703 175.497 -1.794 RESID 74 (G): CA 45.507 45.507 45.084 0.423 RESID 75 (Q): N 116.093 116.093 119.214 -3.121 RESID 75 (Q): HA 4.229 4.229 4.135 0.094 RESID 75 (Q): C 177.319 177.319 176.169 1.150 RESID 75 (Q): CA 56.016 56.016 57.876 -1.860 RESID 75 (Q): CB 29.310 29.310 29.520 -0.210 RESID 75 (Q): H 7.598 7.598 7.487 0.111 RESID 76 (L): N 117.894 117.894 117.736 0.158 RESID 76 (L): HA 4.373 4.373 4.614 -0.241 RESID 76 (L): C 175.639 175.639 175.165 0.474 RESID 76 (L): CA 54.578 54.578 54.284 0.294 RESID 76 (L): CB 41.720 41.720 40.551 1.169 RESID 76 (L): H 7.285 7.285 7.399 -0.114 RESID 77 (K): N 122.287 122.287 120.053 2.234 RESID 77 (K): HA 4.545 4.545 4.370 0.175 RESID 77 (K): C 175.553 175.553 176.118 -0.565 RESID 77 (K): CA 53.336 53.336 56.106 -2.771 RESID 77 (K): CB 36.380 36.380 34.171 2.209 RESID 77 (K): H 9.513 9.513 7.656 1.857 RESID 78 (E): N 118.949 118.949 120.105 -1.156 RESID 78 (E): HA 3.523 3.523 4.428 -0.905 RESID 78 (E): C 177.053 177.053 177.020 0.033 RESID 78 (E): CA 59.205 59.205 58.523 0.682 RESID 78 (E): CB 28.284 28.284 29.746 -1.462 RESID 78 (E): H 8.900 8.900 8.899 0.001 RESID 79 (K): N 114.843 114.843 115.697 -0.854 RESID 79 (K): HA 3.751 3.751 4.322 -0.571 RESID 79 (K): C 176.434 176.434 175.749 0.685 RESID 79 (K): CA 59.231 59.231 56.673 2.558 RESID 79 (K): CB 29.657 29.657 32.475 -2.818 RESID 79 (K): H 8.909 8.909 8.005 0.904 RESID 80 (D): N 119.664 119.664 120.412 -0.748 RESID 80 (D): HA 4.946 4.946 4.627 0.319 RESID 80 (D): C 175.886 175.886 174.654 1.232 RESID 80 (D): CA 55.661 55.661 54.588 1.073 RESID 80 (D): CB 41.782 41.782 42.255 -0.473 RESID 80 (D): H 8.052 8.052 7.391 0.661 RESID 81 (T): N 111.597 111.597 112.464 -0.867 RESID 81 (T): HA 5.321 5.321 5.052 0.269 RESID 81 (T): C 174.221 174.221 173.364 0.857 RESID 81 (T): CA 61.103 61.103 60.337 0.766 RESID 81 (T): CB 71.264 71.264 72.270 -1.006 RESID 81 (T): H 8.083 8.083 8.155 -0.072 RESID 82 (L): N 120.358 120.358 124.143 -3.785 RESID 82 (L): HA 4.836 4.836 4.799 0.037 RESID 82 (L): C 174.850 174.850 175.263 -0.413 RESID 82 (L): CA 53.721 53.721 53.804 -0.083 RESID 82 (L): CB 45.655 45.655 44.977 0.678 RESID 82 (L): H 8.684 8.684 9.037 -0.353 RESID 83 (V): N 121.834 121.834 123.711 -1.877 RESID 83 (V): HA 5.269 5.269 5.424 -0.155 RESID 83 (V): C 174.766 174.766 175.186 -0.420 RESID 83 (V): CA 61.157 61.157 59.796 1.361 RESID 83 (V): CB 34.923 34.923 32.751 2.172 RESID 83 (V): H 8.670 8.670 8.841 -0.171 RESID 84 (L): N 129.811 129.811 129.708 0.103 RESID 84 (L): HA 5.647 5.647 5.085 0.562 RESID 84 (L): C 175.644 175.644 176.168 -0.524 RESID 84 (L): CA 53.160 53.160 54.120 -0.960 RESID 84 (L): CB 46.815 46.815 43.927 2.888 RESID 84 (L): H 10.025 10.025 9.264 0.761 RESID 85 (E): N 125.273 125.273 124.024 1.249 RESID 85 (E): HA 5.293 5.293 5.386 -0.093 RESID 85 (E): C 175.910 175.910 175.459 0.451 RESID 85 (E): CA 54.716 54.716 54.908 -0.192 RESID 85 (E): CB 30.904 30.904 31.453 -0.549 RESID 85 (E): H 9.117 9.117 9.056 0.061 RESID 86 (Y): N 125.299 125.299 126.096 -0.797 RESID 86 (Y): HA 4.825 4.825 4.737 0.088 RESID 86 (Y): C 174.077 174.077 174.758 -0.681 RESID 86 (Y): CA 57.516 57.516 58.104 -0.588 RESID 86 (Y): CB 41.720 41.720 42.490 -0.770 RESID 86 (Y): H 9.056 9.056 8.295 0.761 RESID 87 (D): N 131.006 131.006 127.646 3.360 RESID 87 (D): HA 3.921 3.921 4.295 -0.374 RESID 87 (D): C 171.773 171.773 175.511 -3.738 RESID 87 (D): CA 54.613 54.613 55.356 -0.744 RESID 87 (D): CB 39.659 39.659 39.498 0.161 RESID 87 (D): H 9.071 9.071 9.367 -0.296 RESID 88 (N): N 109.843 109.843 109.142 0.701 RESID 88 (N): HA 4.159 4.159 4.309 -0.150 RESID 88 (N): C 173.995 173.995 174.110 -0.115 RESID 88 (N): CA 54.528 54.528 54.753 -0.225 RESID 88 (N): CB 37.383 37.383 38.069 -0.686 RESID 88 (N): H 8.613 8.613 8.710 -0.097 RESID 89 (K): N 119.021 119.021 117.924 1.097 RESID 89 (K): HA 4.714 4.714 4.899 -0.185 RESID 89 (K): C 174.644 174.644 175.398 -0.754 RESID 89 (K): CA 55.133 55.133 55.264 -0.131 RESID 89 (K): CB 36.460 36.460 36.028 0.432 RESID 89 (K): H 7.903 7.903 8.034 -0.131 RESID 90 (T): N 117.141 117.141 115.908 1.233 RESID 90 (T): HA 4.819 4.819 5.395 -0.576 RESID 90 (T): C 172.823 172.823 173.878 -1.055 RESID 90 (T): CA 61.745 61.745 61.232 0.513 RESID 90 (T): CB 69.709 69.709 69.811 -0.102 RESID 90 (T): H 8.451 8.451 9.165 -0.714 RESID 91 (Y): N 127.333 127.333 127.360 -0.027 RESID 91 (Y): HA 4.620 4.620 4.869 -0.249 RESID 91 (Y): C 174.313 174.313 176.062 -1.749 RESID 91 (Y): CA 56.764 56.764 57.099 -0.335 RESID 91 (Y): CB 41.054 41.054 40.421 0.633 RESID 91 (Y): H 9.552 9.552 9.945 -0.393 RESID 92 (T): N 117.709 117.709 119.286 -1.577 RESID 92 (T): HA 4.941 4.941 4.733 0.208 RESID 92 (T): C 172.464 172.464 173.281 -0.817 RESID 92 (T): CA 61.320 61.320 61.745 -0.425 RESID 92 (T): CB 69.546 69.546 68.898 0.648 RESID 92 (T): H 8.705 8.705 9.289 -0.584 RESID 93 (Y): N 122.946 122.946 126.011 -3.065 RESID 93 (Y): HA 5.431 5.431 5.361 0.070 RESID 93 (Y): C 174.846 174.846 175.097 -0.251 RESID 93 (Y): CA 55.804 55.804 56.550 -0.746 RESID 93 (Y): CB 42.627 42.627 42.179 0.448 RESID 93 (Y): H 9.381 9.381 9.674 -0.293 RESID 94 (E): N 121.240 121.240 121.517 -0.277 RESID 94 (E): HA 4.901 4.901 4.908 -0.007 RESID 94 (E): C 177.060 177.060 175.425 1.635 RESID 94 (E): CA 54.073 54.073 54.043 0.030 RESID 94 (E): CB 33.787 33.787 34.217 -0.430 RESID 94 (E): H 9.100 9.100 9.189 -0.089 RESID 95 (I): N 128.525 128.525 126.820 1.705 RESID 95 (I): HA 3.737 3.737 4.194 -0.457 RESID 95 (I): C 176.261 176.261 176.573 -0.312 RESID 95 (I): CA 64.664 64.664 62.670 1.994 RESID 95 (I): CB 37.472 37.472 36.323 1.149 RESID 95 (I): H 9.293 9.293 8.557 0.736 RESID 96 (Q): N 127.221 127.221 128.297 -1.076 RESID 96 (Q): HA 4.831 4.831 4.422 0.409 RESID 96 (Q): C 174.674 174.674 176.070 -1.396 RESID 96 (Q): CA 54.632 54.632 56.871 -2.239 RESID 96 (Q): CB 31.165 31.165 30.133 1.032 RESID 96 (Q): H 10.106 10.106 8.449 1.657 RESID 97 (K): N 120.717 120.717 118.455 2.262 RESID 97 (K): HA 4.658 4.658 4.608 0.050 RESID 97 (K): C 173.200 173.200 174.176 -0.976 RESID 97 (K): CA 56.528 56.528 55.700 0.828 RESID 97 (K): CB 36.462 36.462 35.070 1.392 RESID 97 (K): H 7.958 7.958 7.635 0.323 RESID 98 (I): N 125.089 125.089 123.651 1.438 RESID 98 (I): HA 5.221 5.221 4.646 0.575 RESID 98 (I): C 175.821 175.821 175.603 0.218 RESID 98 (I): CA 60.078 60.078 60.035 0.043 RESID 98 (I): CB 42.082 42.082 39.687 2.395 RESID 98 (I): H 8.458 8.458 8.442 0.016 RESID 99 (W): N 129.003 129.003 126.986 2.017 RESID 99 (W): HA 4.661 4.661 4.942 -0.281 RESID 99 (W): C 170.353 170.353 172.866 -2.513 RESID 99 (W): CA 56.388 56.388 55.439 0.949 RESID 99 (W): CB 31.158 31.158 30.507 0.651 RESID 99 (W): H 9.291 9.291 8.110 1.181 RESID 100 (I): N 117.739 117.739 120.289 -2.550 RESID 100 (I): HA 4.616 4.616 4.508 0.108 RESID 100 (I): C 176.258 176.258 175.358 0.900 RESID 100 (I): CA 58.973 58.973 60.349 -1.376 RESID 100 (I): CB 40.734 40.734 41.046 -0.312 RESID 100 (I): H 7.778 7.778 8.333 -0.555 RESID 101 (T): N 120.676 120.676 120.133 0.543 RESID 101 (T): HA 4.755 4.755 4.722 0.033 RESID 101 (T): C 172.069 172.069 172.779 -0.710 RESID 101 (T): CA 57.557 57.557 59.448 -1.891 RESID 101 (T): CB 70.656 70.656 70.740 -0.084 RESID 101 (T): H 8.587 8.587 8.920 -0.333 RESID 102 (H): N 119.885 119.885 120.481 -0.596 RESID 102 (H): HA 5.401 5.401 4.498 0.903 RESID 102 (H): C 176.781 176.781 176.761 0.020 RESID 102 (H): CA 54.482 54.482 58.007 -3.525 RESID 102 (H): CB 31.240 31.240 30.881 0.359 RESID 102 (H): H 8.194 8.194 8.733 -0.539 RESID 103 (A): N 121.632 121.632 125.123 -3.491 RESID 103 (A): HA 3.710 3.710 4.004 -0.294 RESID 103 (A): C 177.587 177.587 176.933 0.654 RESID 103 (A): CA 54.899 54.899 54.156 0.743 RESID 103 (A): CB 17.981 17.981 18.893 -0.912 RESID 103 (A): H 8.405 8.405 8.516 -0.111 RESID 104 (D): N 114.513 114.513 115.507 -0.994 RESID 104 (D): HA 4.603 4.603 4.724 -0.121 RESID 104 (D): C 175.283 175.283 174.932 0.351 RESID 104 (D): CA 53.070 53.070 53.382 -0.312 RESID 104 (D): CB 40.034 40.034 40.979 -0.945 RESID 104 (D): H 8.314 8.314 8.086 0.228 RESID 105 (D): N 119.184 119.184 121.125 -1.941 RESID 105 (D): HA 4.170 4.170 4.780 -0.610 RESID 105 (D): C 177.674 177.674 177.177 0.497 RESID 105 (D): CA 54.268 54.268 53.140 1.128 RESID 105 (D): CB 39.846 39.846 41.503 -1.657 RESID 105 (D): H 7.043 7.043 7.891 -0.848 RESID 106 (R): N 127.998 127.998 127.891 0.107 RESID 106 (R): HA 4.368 4.368 4.140 0.228 RESID 106 (R): C 177.709 177.709 177.697 0.012 RESID 106 (R): CA 55.888 55.888 58.745 -2.857 RESID 106 (R): CB 29.264 29.264 29.377 -0.113 RESID 106 (R): H 8.921 8.921 8.454 0.467 RESID 107 (T): N 111.880 111.880 112.136 -0.256 RESID 107 (T): HA 4.139 4.139 4.053 0.086 RESID 107 (T): C 173.548 173.548 175.494 -1.946 RESID 107 (T): CA 62.350 62.350 64.747 -2.397 RESID 107 (T): CB 68.935 68.935 68.346 0.589 RESID 107 (T): H 8.857 8.857 8.292 0.565 RESID 108 (V): N 118.971 118.971 116.355 2.616 RESID 108 (V): HA 3.942 3.942 4.314 -0.372 RESID 108 (V): C 176.853 176.853 175.649 1.204 RESID 108 (V): CA 63.878 63.878 63.688 0.190 RESID 108 (V): CB 32.470 32.470 33.186 -0.716 RESID 108 (V): H 6.811 6.811 7.372 -0.561 RESID 109 (I): N 120.334 120.334 119.418 0.916 RESID 109 (I): HA 3.438 3.438 4.400 -0.962 RESID 109 (I): C 173.191 173.191 175.943 -2.752 RESID 109 (I): CA 60.963 60.963 60.278 0.685 RESID 109 (I): CB 33.933 33.933 36.781 -2.848 RESID 109 (I): H 8.053 8.053 8.202 -0.149 RESID 110 (I): N 118.981 118.981 118.081 0.900 RESID 110 (I): HA 4.542 4.542 4.344 0.198 RESID 110 (I): C 174.405 174.405 174.633 -0.228 RESID 110 (I): CA 57.932 57.932 58.774 -0.842 RESID 110 (I): CB 42.146 42.146 38.476 3.670 RESID 110 (I): H 6.877 6.877 7.615 -0.738 RESID 111 (K): N 123.307 123.307 120.427 2.880 RESID 111 (K): HA 4.609 4.609 4.665 -0.056 RESID 111 (K): C 176.528 176.528 175.896 0.632 RESID 111 (K): CA 56.695 56.695 56.082 0.613 RESID 111 (K): CB 33.092 33.092 33.879 -0.787 RESID 111 (K): H 8.492 8.492 8.255 0.237 RESID 112 (K): N 121.425 121.425 123.484 -2.059 RESID 112 (K): HA 4.706 4.706 4.481 0.225 RESID 112 (K): C 175.996 175.996 175.496 0.500 RESID 112 (K): CA 53.271 53.271 55.169 -1.899 RESID 112 (K): CB 36.089 36.089 34.156 1.933 RESID 112 (K): H 8.351 8.351 8.654 -0.303 RESID 113 (E): N 119.533 119.533 120.082 -0.549 RESID 113 (E): HA 4.372 4.372 4.503 -0.131 RESID 113 (E): C 174.477 174.477 175.087 -0.610 RESID 113 (E): CA 55.175 55.175 56.359 -1.184 RESID 113 (E): CB 29.097 29.097 30.451 -1.354 RESID 113 (E): H 8.815 8.815 8.681 0.134 RESID 114 (E): N 117.843 117.843 118.763 -0.920 RESID 114 (E): HA 4.701 4.701 4.760 -0.059 RESID 114 (E): C 172.378 172.378 174.129 -1.751 RESID 114 (E): CA 52.633 52.633 52.976 -0.343 RESID 114 (E): CB 30.487 30.487 32.503 -2.016 RESID 114 (E): H 7.426 7.426 7.749 -0.323 RESID 115 (P): HA 4.725 4.725 4.881 -0.156 RESID 115 (P): CA 62.352 62.352 63.093 -0.741 RESID 115 (P): CB 30.706 30.706 31.052 -0.346 RESID 116 (I): N 130.464 130.464 123.375 7.089 RESID 116 (I): HA 4.785 4.785 4.885 -0.100 RESID 116 (I): C 172.992 172.992 174.471 -1.479 RESID 116 (I): CA 56.976 56.976 58.565 -1.589 RESID 116 (I): CB 41.420 41.420 41.523 -0.103 RESID 116 (I): H 7.830 7.830 8.211 -0.381 RESID 117 (L): N 128.504 128.504 129.183 -0.679 RESID 117 (L): HA 5.307 5.307 5.088 0.219 RESID 117 (L): C 174.488 174.488 175.168 -0.680 RESID 117 (L): CA 52.062 52.062 53.228 -1.166 RESID 117 (L): CB 45.447 45.447 44.407 1.040 RESID 117 (L): H 8.838 8.838 8.984 -0.146 RESID 118 (T): N 125.436 125.436 123.534 1.902 RESID 118 (T): HA 5.417 5.417 4.977 0.440 RESID 118 (T): C 173.169 173.169 172.702 0.467 RESID 118 (T): CA 60.596 60.596 62.044 -1.448 RESID 118 (T): CB 68.558 68.558 70.159 -1.601 RESID 118 (T): H 8.938 8.938 9.195 -0.257 RESID 119 (L): N 128.310 128.310 130.193 -1.883 RESID 119 (L): HA 5.103 5.103 5.112 -0.009 RESID 119 (L): C 174.404 174.404 174.655 -0.251 RESID 119 (L): CA 52.439 52.439 52.935 -0.497 RESID 119 (L): CB 44.373 44.373 44.942 -0.569 RESID 119 (L): H 9.280 9.280 9.092 0.188 RESID 120 (T): N 117.635 117.635 120.658 -3.023 RESID 120 (T): HA 5.590 5.590 5.386 0.204 RESID 120 (T): C 172.735 172.735 174.161 -1.426 RESID 120 (T): CA 57.360 57.360 59.160 -1.800 RESID 120 (T): CB 70.136 70.136 70.049 0.088 RESID 120 (T): H 8.640 8.640 9.356 -0.716 RESID 121 (T): N 116.149 116.149 118.589 -2.440 RESID 121 (T): HA 4.766 4.766 4.172 0.594 RESID 121 (T): C 174.145 174.145 172.811 1.334 RESID 121 (T): CA 59.550 59.550 60.795 -1.245 RESID 121 (T): CB 71.701 71.701 69.648 2.053 RESID 121 (T): H 8.374 8.374 8.631 -0.257 RESID 123 (Y): N 121.847 121.847 123.550 -1.703 RESID 123 (Y): H 7.461 7.461 7.676 -0.215 RESID 125 (F): N 120.754 120.754 119.032 1.722 RESID 125 (F): HA 4.420 4.420 4.293 0.127 RESID 125 (F): C 176.083 176.083 176.255 -0.172 RESID 125 (F): CA 58.918 58.918 59.984 -1.067 RESID 125 (F): CB 38.624 38.624 38.243 0.381 RESID 125 (F): H 7.334 7.334 8.785 -1.451 RESID 126 (D): N 114.938 114.938 116.389 -1.451 RESID 126 (D): HA 4.548 4.548 4.171 0.377 RESID 126 (D): C 175.285 175.285 175.079 0.206 RESID 126 (D): CA 51.974 51.974 53.522 -1.548 RESID 126 (D): CB 39.454 39.454 40.636 -1.182 RESID 126 (D): H 8.179 8.179 6.699 1.480 RESID 127 (Y): N 121.170 121.170 119.159 2.011 RESID 127 (Y): HA 3.947 3.947 4.485 -0.538 RESID 127 (Y): C 175.022 175.022 174.167 0.855 RESID 127 (Y): CA 58.734 58.734 57.603 1.131 RESID 127 (Y): CB 39.330 39.330 40.154 -0.824 RESID 127 (Y): H 7.196 7.196 7.595 -0.399 RESID 128 (I): N 127.293 127.293 122.791 4.502 RESID 128 (I): HA 4.081 4.081 3.935 0.146 RESID 128 (I): C 174.579 174.579 175.327 -0.748 RESID 128 (I): CA 60.165 60.165 60.720 -0.555 RESID 128 (I): CB 37.120 37.120 38.092 -0.972 RESID 128 (I): H 7.634 7.634 6.901 0.733 RESID 129 (G): N 114.862 114.862 116.979 -2.117 RESID 129 (G): C 172.992 172.992 173.917 -0.925 RESID 129 (G): CA 43.458 43.458 45.261 -1.803 RESID 129 (G): H 8.150 8.150 8.582 -0.432 RESID 130 (D): N 122.165 122.165 127.428 -5.263 RESID 130 (D): HA 4.639 4.639 4.738 -0.099 RESID 130 (D): C 174.579 174.579 175.364 -0.785 RESID 130 (D): CA 53.344 53.344 53.174 0.170 RESID 130 (D): CB 39.979 39.979 40.727 -0.748 RESID 130 (D): H 8.541 8.541 8.610 -0.069 RESID 131 (A): N 129.087 129.087 128.488 0.599 RESID 131 (A): HA 3.673 3.673 3.862 -0.189 RESID 131 (A): C 176.791 176.791 176.069 0.722 RESID 131 (A): CA 50.186 50.186 50.508 -0.321 RESID 131 (A): CB 17.692 17.692 18.440 -0.748 RESID 131 (A): H 8.280 8.280 7.987 0.293 RESID 133 (D): N 117.477 117.477 116.037 1.440 RESID 133 (D): HA 5.512 5.512 4.469 1.043 RESID 133 (D): C 175.988 175.988 175.927 0.061 RESID 133 (D): CA 53.067 53.067 54.042 -0.975 RESID 133 (D): CB 45.102 45.102 41.368 3.734 RESID 133 (D): H 7.355 7.355 7.956 -0.601 RESID 134 (R): N 120.986 120.986 122.568 -1.582 RESID 134 (R): HA 4.871 4.871 4.666 0.205 RESID 134 (R): C 172.288 172.288 174.759 -2.471 RESID 134 (R): CA 53.958 53.958 54.696 -0.738 RESID 134 (R): CB 33.787 33.787 33.067 0.720 RESID 134 (R): H 9.308 9.308 8.596 0.712 RESID 135 (Y): N 127.342 127.342 127.796 -0.454 RESID 135 (Y): HA 4.037 4.037 4.197 -0.160 RESID 135 (Y): C 173.811 173.811 174.184 -0.373 RESID 135 (Y): CA 57.419 57.419 59.277 -1.858 RESID 135 (Y): CB 40.515 40.515 39.620 0.895 RESID 135 (Y): H 8.867 8.867 8.117 0.750 RESID 136 (I): N 128.458 128.458 126.165 2.293 RESID 136 (I): HA 4.133 4.133 4.421 -0.288 RESID 136 (I): C 173.610 173.610 173.799 -0.189 RESID 136 (I): CA 58.968 58.968 58.468 0.500 RESID 136 (I): CB 40.998 40.998 38.821 2.177 RESID 136 (I): H 8.569 8.569 8.251 0.318 RESID 137 (I): N 123.623 123.623 128.264 -4.641 RESID 137 (I): HA 4.330 4.330 4.024 0.306 RESID 137 (I): C 173.524 173.524 173.670 -0.146 RESID 137 (I): CA 59.873 59.873 59.717 0.156 RESID 137 (I): CB 40.767 40.767 39.603 1.164 RESID 137 (I): H 8.263 8.263 9.041 -0.778 RESID 138 (E): N 127.009 127.009 129.515 -2.506 RESID 138 (E): HA 5.219 5.219 4.854 0.365 RESID 138 (E): C 175.383 175.383 174.631 0.752 RESID 138 (E): CA 54.895 54.895 54.764 0.131 RESID 138 (E): CB 33.904 33.904 32.540 1.364 RESID 138 (E): H 9.166 9.166 7.964 1.202 RESID 139 (A): N 132.785 132.785 128.120 4.665 RESID 139 (A): HA 5.231 5.231 5.385 -0.154 RESID 139 (A): C 173.789 173.789 175.104 -1.315 RESID 139 (A): CA 50.197 50.197 50.617 -0.421 RESID 139 (A): CB 24.262 24.262 23.454 0.808 RESID 139 (A): H 10.313 10.313 8.815 1.498 RESID 140 (K): N 120.672 120.672 123.010 -2.338 RESID 140 (K): HA 5.062 5.062 5.088 -0.026 RESID 140 (K): C 175.807 175.807 175.294 0.513 RESID 140 (K): CA 54.250 54.250 54.282 -0.032 RESID 140 (K): CB 34.937 34.937 36.818 -1.881 RESID 140 (K): H 8.507 8.507 8.498 0.009 RESID 141 (L): N 126.557 126.557 128.764 -2.207 RESID 141 (L): HA 4.107 4.107 3.950 0.157 RESID 141 (L): C 177.236 177.236 176.986 0.250 RESID 141 (L): CA 56.169 56.169 55.580 0.589 RESID 141 (L): CB 42.408 42.408 42.189 0.219 RESID 141 (L): H 7.560 7.560 8.451 -0.891 RESID 142 (T): N 119.454 119.454 120.877 -1.423 RESID 142 (T): HA 4.522 4.522 4.472 0.050 RESID 142 (T): C 175.187 175.187 175.059 0.128 RESID 142 (T): CA 60.915 60.915 61.945 -1.030 RESID 142 (T): CB 69.490 69.490 70.718 -1.228 RESID 142 (T): H 9.562 9.562 9.210 0.352 RESID 143 (G): N 109.946 109.946 109.495 0.451 RESID 143 (G): C 170.713 170.713 171.697 -0.984 RESID 143 (G): CA 45.254 45.254 44.511 0.743 RESID 143 (G): H 7.513 7.513 7.501 0.012 RESID 144 (S): N 112.778 112.778 114.262 -1.484 RESID 144 (S): HA 5.059 5.059 5.017 0.042 RESID 144 (S): C 173.178 173.178 172.495 0.683 RESID 144 (S): CA 56.393 56.393 56.795 -0.402 RESID 144 (S): CB 65.587 65.587 66.242 -0.655 RESID 144 (S): H 7.877 7.877 7.901 -0.024 RESID 145 (Y): N 119.351 119.351 121.954 -2.603 RESID 145 (Y): HA 4.755 4.755 4.700 0.055 RESID 145 (Y): C 174.580 174.580 174.795 -0.215 RESID 145 (Y): CA 56.413 56.413 56.715 -0.302 RESID 145 (Y): CB 40.096 40.096 42.364 -2.268 RESID 145 (Y): H 8.374 8.374 9.109 -0.735 RESID 146 (S): N 117.533 117.533 117.349 0.184 RESID 146 (S): HA 4.564 4.564 4.618 -0.054 RESID 146 (S): CA 58.000 58.000 57.484 0.516 RESID 146 (S): CB 63.905 63.905 64.828 -0.923 RESID 146 (S): H 8.502 8.502 8.501 0.001 N HA C CA CB H RESID 8 (T): -3.918 -0.368 -0.704 -0.834 -0.283 -0.542 RESID 9 (E): 0.905 0.182 -1.375 -2.668 0.033 0.674 RESID 10 (H): 3.868 0.376 -0.410 -1.138 -0.401 -0.375 RESID 11 (K): -0.025 0.258 -0.411 -2.046 0.790 0.517 RESID 12 (E): -0.963 -0.265 0.464 0.834 -0.433 0.274 RESID 13 (G): 2.084 ----- 0.128 -0.180 ----- 0.479 RESID 14 (E): 0.372 -0.264 0.734 1.557 -1.284 0.490 RESID 15 (K): -1.625 0.204 0.559 -0.712 -0.509 -0.070 RESID 16 (V): -1.805 0.350 -0.004 -1.407 1.472 0.890 RESID 17 (A): 0.638 0.263 -0.045 1.007 0.157 0.562 RESID 18 (M): -2.761 0.231 0.577 -0.999 -2.307 -0.200 RESID 19 (L): -0.448 0.011 -0.652 -0.559 0.197 -0.134 RESID 20 (N): 0.952 -0.000 0.404 -0.513 -0.735 0.685 RESID 21 (I): -2.284 -0.011 -0.731 -0.190 -1.078 -0.593 RESID 22 (P): ----- -0.264 ----- 0.427 -0.201 ----- RESID 23 (K): -0.929 -0.192 -0.191 -0.245 0.935 0.873 RESID 24 (L): -4.507 -0.150 -0.312 -1.432 1.082 -1.028 RESID 25 (K): -1.426 -0.150 -0.264 -0.784 -0.954 0.547 RESID 26 (K): -2.731 0.015 -0.299 -0.492 -0.062 -1.618 RESID 27 (K): 1.724 0.096 0.043 -1.345 -0.875 -0.301 RESID 28 (F): -1.965 0.104 1.288 -1.335 -0.904 -0.164 RESID 29 (S): 1.217 0.363 -1.540 1.812 1.363 0.225 RESID 30 (I): -6.430 0.693 -0.051 -2.732 -0.501 -0.183 RESID 31 (Y): 1.177 0.372 -0.847 -0.327 0.084 0.653 RESID 32 (W): -3.144 0.147 -0.779 -2.222 -0.687 0.114 RESID 33 (G): 6.697 ----- 0.102 0.288 ----- 0.119 RESID 34 (A): -4.508 -0.190 0.273 -1.630 -2.186 -0.266 RESID 35 (D): -6.881 -0.354 -0.268 -0.363 -1.183 -0.647 RESID 36 (D): -1.671 0.090 0.176 -0.218 -1.102 -0.106 RESID 37 (A): -2.099 -0.122 2.175 0.520 -0.839 0.343 RESID 38 (T): ----- -0.347 ----- 6.522 3.262 0.107 RESID 42 (G): 2.294 ----- ----- 1.852 ----- ----- RESID 43 (V): 2.954 -0.258 0.714 -0.485 -0.871 0.509 RESID 44 (G): -0.177 ----- 0.780 0.070 ----- 0.710 RESID 45 (M): 3.387 -0.346 -0.451 -0.349 -0.653 0.101 RESID 46 (F): 0.479 -0.709 0.776 0.899 1.175 0.595 RESID 47 (V): 2.694 0.061 -0.688 -0.358 0.501 0.332 RESID 48 (S): -0.943 0.092 0.216 0.634 0.344 -0.793 RESID 49 (D): -3.223 0.038 -2.628 -1.515 -0.930 0.084 RESID 50 (V): -3.057 0.235 -0.969 -2.481 -0.057 0.243 RESID 51 (T): -2.901 0.741 -0.235 -3.372 1.512 -0.326 RESID 52 (T): -5.148 0.102 3.248 -0.438 1.000 -0.181 RESID 53 (T): 2.266 -0.300 2.570 2.800 -2.513 0.450 RESID 54 (P): ----- -0.562 ----- 1.821 -0.425 ----- RESID 55 (S): -8.890 0.180 2.105 0.145 -1.700 -1.100 RESID 56 (G): -0.004 ----- 1.776 -0.445 ----- 0.441 RESID 57 (G): -5.049 ----- -0.690 0.858 ----- -1.183 RESID 58 (G): 0.189 ----- 0.109 -0.898 ----- -0.268 RESID 59 (H): 4.897 0.297 0.312 -2.194 -0.034 0.440 RESID 60 (T): 2.194 -0.014 -1.313 -0.492 0.345 0.538 RESID 61 (V): -1.431 -0.181 -0.779 -1.047 0.106 -0.275 RESID 62 (L): -2.554 0.467 -0.089 -2.319 -1.476 -0.169 RESID 63 (S): -0.634 -0.272 1.674 -2.123 -1.971 0.597 RESID 64 (G): 3.291 ----- 1.230 0.892 ----- 0.561 RESID 74 (G): ----- ----- -1.794 0.423 ----- ----- RESID 75 (Q): -3.121 0.094 1.150 -1.860 -0.210 0.111 RESID 76 (L): 0.158 -0.241 0.474 0.294 1.169 -0.114 RESID 77 (K): 2.234 0.175 -0.565 -2.771 2.209 1.857 RESID 78 (E): -1.156 -0.905 0.033 0.682 -1.462 0.001 RESID 79 (K): -0.854 -0.571 0.685 2.558 -2.818 0.904 RESID 80 (D): -0.748 0.319 1.232 1.073 -0.473 0.661 RESID 81 (T): -0.867 0.269 0.857 0.766 -1.006 -0.072 RESID 82 (L): -3.785 0.037 -0.413 -0.083 0.678 -0.353 RESID 83 (V): -1.877 -0.155 -0.420 1.361 2.172 -0.171 RESID 84 (L): 0.103 0.562 -0.524 -0.960 2.888 0.761 RESID 85 (E): 1.249 -0.093 0.451 -0.192 -0.549 0.061 RESID 86 (Y): -0.797 0.088 -0.681 -0.588 -0.770 0.761 RESID 87 (D): 3.360 -0.374 -3.738 -0.744 0.161 -0.296 RESID 88 (N): 0.701 -0.150 -0.115 -0.225 -0.686 -0.097 RESID 89 (K): 1.097 -0.185 -0.754 -0.131 0.432 -0.131 RESID 90 (T): 1.233 -0.576 -1.055 0.513 -0.102 -0.714 RESID 91 (Y): -0.027 -0.249 -1.749 -0.335 0.633 -0.393 RESID 92 (T): -1.577 0.208 -0.817 -0.425 0.648 -0.584 RESID 93 (Y): -3.065 0.070 -0.251 -0.746 0.448 -0.293 RESID 94 (E): -0.277 -0.007 1.635 0.030 -0.430 -0.089 RESID 95 (I): 1.705 -0.457 -0.312 1.994 1.149 0.736 RESID 96 (Q): -1.076 0.409 -1.396 -2.239 1.032 1.657 RESID 97 (K): 2.262 0.050 -0.976 0.828 1.392 0.323 RESID 98 (I): 1.438 0.575 0.218 0.043 2.395 0.016 RESID 99 (W): 2.017 -0.281 -2.513 0.949 0.651 1.181 RESID 100 (I): -2.550 0.108 0.900 -1.376 -0.312 -0.555 RESID 101 (T): 0.543 0.033 -0.710 -1.891 -0.084 -0.333 RESID 102 (H): -0.596 0.903 0.020 -3.525 0.359 -0.539 RESID 103 (A): -3.491 -0.294 0.654 0.743 -0.912 -0.111 RESID 104 (D): -0.994 -0.121 0.351 -0.312 -0.945 0.228 RESID 105 (D): -1.941 -0.610 0.497 1.128 -1.657 -0.848 RESID 106 (R): 0.107 0.228 0.012 -2.857 -0.113 0.467 RESID 107 (T): -0.256 0.086 -1.946 -2.397 0.589 0.565 RESID 108 (V): 2.616 -0.372 1.204 0.190 -0.716 -0.561 RESID 109 (I): 0.916 -0.962 -2.752 0.685 -2.848 -0.149 RESID 110 (I): 0.900 0.198 -0.228 -0.842 3.670 -0.738 RESID 111 (K): 2.880 -0.056 0.632 0.613 -0.787 0.237 RESID 112 (K): -2.059 0.225 0.500 -1.899 1.933 -0.303 RESID 113 (E): -0.549 -0.131 -0.610 -1.184 -1.354 0.134 RESID 114 (E): -0.920 -0.059 -1.751 -0.343 -2.016 -0.323 RESID 115 (P): ----- -0.156 ----- -0.741 -0.346 ----- RESID 116 (I): 7.089 -0.100 -1.479 -1.589 -0.103 -0.381 RESID 117 (L): -0.679 0.219 -0.680 -1.166 1.040 -0.146 RESID 118 (T): 1.902 0.440 0.467 -1.448 -1.601 -0.257 RESID 119 (L): -1.883 -0.009 -0.251 -0.497 -0.569 0.188 RESID 120 (T): -3.023 0.204 -1.426 -1.800 0.088 -0.716 RESID 121 (T): -2.440 0.594 1.334 -1.245 2.053 -0.257 RESID 123 (Y): -1.703 ----- ----- ----- ----- -0.215 RESID 125 (F): 1.722 0.127 -0.172 -1.067 0.381 -1.451 RESID 126 (D): -1.451 0.377 0.206 -1.548 -1.182 1.480 RESID 127 (Y): 2.011 -0.538 0.855 1.131 -0.824 -0.399 RESID 128 (I): 4.502 0.146 -0.748 -0.555 -0.972 0.733 RESID 129 (G): -2.117 ----- -0.925 -1.803 ----- -0.432 RESID 130 (D): -5.263 -0.099 -0.785 0.170 -0.748 -0.069 RESID 131 (A): 0.599 -0.189 0.722 -0.321 -0.748 0.293 RESID 133 (D): 1.440 1.043 0.061 -0.975 3.734 -0.601 RESID 134 (R): -1.582 0.205 -2.471 -0.738 0.720 0.712 RESID 135 (Y): -0.454 -0.160 -0.373 -1.858 0.895 0.750 RESID 136 (I): 2.293 -0.288 -0.189 0.500 2.177 0.318 RESID 137 (I): -4.641 0.306 -0.146 0.156 1.164 -0.778 RESID 138 (E): -2.506 0.365 0.752 0.131 1.364 1.202 RESID 139 (A): 4.665 -0.154 -1.315 -0.421 0.808 1.498 RESID 140 (K): -2.338 -0.026 0.513 -0.032 -1.881 0.009 RESID 141 (L): -2.207 0.157 0.250 0.589 0.219 -0.891 RESID 142 (T): -1.423 0.050 0.128 -1.030 -1.228 0.352 RESID 143 (G): 0.451 ----- -0.984 0.743 ----- 0.012 RESID 144 (S): -1.484 0.042 0.683 -0.402 -0.655 -0.024 RESID 145 (Y): -2.603 0.055 -0.215 -0.302 -2.268 -0.735 RESID 146 (S): 0.184 -0.054 ----- 0.516 -0.923 0.001 DATA CS_STAT_INFO N RMS: 2.684 ppm Count: 120 Average Difference: 0.465 +/- 2.654 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 134 Average Difference: 0.016 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 1.087 ppm Count: 117 Average Difference: 0.129 +/- 1.084 ppm DATA CS_STAT_INFO CA RMS: 1.421 ppm Count: 124 Average Difference: 0.402 +/- 1.368 ppm DATA CS_STAT_INFO CB RMS: 1.304 ppm Count: 113 Average Difference: 0.081 +/- 1.308 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 120 Average Difference: -0.044 +/- 0.614 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 7 (Q): N 122.485 122.485 122.819 -0.334 RESID 7 (Q): CA 55.218 55.218 55.120 0.098 RESID 7 (Q): CB 28.842 28.842 31.689 -2.847 RESID 7 (Q): H 8.175 8.175 7.917 0.258 RESID 8 (T): N 115.244 115.244 118.398 -3.154 RESID 8 (T): HA 4.189 4.189 4.184 0.005 RESID 8 (T): C 173.961 173.961 174.285 -0.324 RESID 8 (T): CA 61.486 61.486 63.423 -1.937 RESID 8 (T): CB 69.316 69.316 69.102 0.214 RESID 8 (T): H 8.027 8.027 8.532 -0.505 RESID 9 (E): N 123.496 123.496 126.629 -3.133 RESID 9 (E): HA 4.060 4.060 4.007 0.053 RESID 9 (E): C 175.555 175.555 175.130 0.425 RESID 9 (E): CA 55.868 55.868 56.096 -0.229 RESID 9 (E): CB 29.611 29.611 30.701 -1.090 RESID 9 (E): H 8.225 8.225 8.909 -0.684 RESID 10 (H): N 119.084 119.084 111.430 7.654 RESID 10 (H): HA 4.384 4.384 4.003 0.381 RESID 10 (H): C 173.742 173.742 173.825 -0.083 RESID 10 (H): CA 53.932 53.932 56.496 -2.564 RESID 10 (H): CB 28.922 28.922 27.062 1.860 RESID 10 (H): H 7.357 7.357 8.531 -1.174 RESID 11 (K): N 121.509 121.509 121.061 0.448 RESID 11 (K): HA 4.469 4.469 4.432 0.037 RESID 11 (K): C 176.210 176.210 176.857 -0.647 RESID 11 (K): CA 54.245 54.245 55.792 -1.547 RESID 11 (K): CB 33.548 33.548 32.876 0.673 RESID 11 (K): H 8.409 8.409 8.098 0.311 RESID 12 (E): N 123.025 123.025 121.509 1.516 RESID 12 (E): HA 4.240 4.240 4.306 -0.066 RESID 12 (E): C 178.023 178.023 177.711 0.312 RESID 12 (E): CA 58.350 58.350 57.972 0.378 RESID 12 (E): CB 29.254 29.254 29.514 -0.260 RESID 12 (E): H 8.929 8.929 8.607 0.322 RESID 13 (G): N 113.216 113.216 113.541 -0.325 RESID 13 (G): C 174.141 174.141 174.001 0.140 RESID 13 (G): CA 45.243 45.243 45.090 0.153 RESID 13 (G): H 9.714 9.714 9.526 0.188 RESID 14 (E): N 120.782 120.782 120.538 0.244 RESID 14 (E): HA 4.472 4.472 4.757 -0.285 RESID 14 (E): C 176.436 176.436 175.586 0.850 RESID 14 (E): CA 55.641 55.641 54.511 1.130 RESID 14 (E): CB 30.989 30.989 32.679 -1.690 RESID 14 (E): H 8.289 8.289 7.816 0.473 RESID 15 (K): N 125.126 125.126 127.052 -1.926 RESID 15 (K): HA 4.100 4.100 3.441 0.659 RESID 15 (K): C 176.970 176.970 176.461 0.509 RESID 15 (K): CA 57.098 57.098 57.234 -0.136 RESID 15 (K): CB 31.680 31.680 31.619 0.061 RESID 15 (K): H 8.978 8.978 8.834 0.144 RESID 16 (V): N 119.214 119.214 120.830 -1.616 RESID 16 (V): HA 4.572 4.572 4.242 0.330 RESID 16 (V): C 174.148 174.148 174.438 -0.290 RESID 16 (V): CA 60.141 60.141 61.533 -1.392 RESID 16 (V): CB 34.881 34.881 33.406 1.475 RESID 16 (V): H 8.976 8.976 8.347 0.629 RESID 17 (A): N 121.368 121.368 121.202 0.166 RESID 17 (A): HA 5.186 5.186 4.940 0.246 RESID 17 (A): C 174.664 174.664 174.924 -0.260 RESID 17 (A): CA 51.098 51.098 50.291 0.807 RESID 17 (A): CB 22.853 22.853 22.539 0.314 RESID 17 (A): H 8.069 8.069 7.497 0.572 RESID 18 (M): N 116.475 116.475 120.255 -3.780 RESID 18 (M): HA 5.303 5.303 5.049 0.254 RESID 18 (M): C 174.413 174.413 174.149 0.264 RESID 18 (M): CA 53.607 53.607 54.204 -0.597 RESID 18 (M): CB 35.038 35.038 37.021 -1.983 RESID 18 (M): H 8.142 8.142 8.261 -0.119 RESID 19 (L): N 126.244 126.244 128.406 -2.162 RESID 19 (L): HA 5.268 5.268 5.559 -0.291 RESID 19 (L): C 173.617 173.617 174.446 -0.829 RESID 19 (L): CA 52.851 52.851 53.356 -0.505 RESID 19 (L): CB 44.705 44.705 44.811 -0.106 RESID 19 (L): H 9.369 9.369 9.495 -0.126 RESID 20 (N): N 126.596 126.596 125.519 1.077 RESID 20 (N): HA 5.340 5.340 5.353 -0.013 RESID 20 (N): C 174.316 174.316 174.182 0.134 RESID 20 (N): CA 51.344 51.344 52.334 -0.990 RESID 20 (N): CB 40.972 40.972 42.086 -1.114 RESID 20 (N): H 10.032 10.032 9.113 0.919 RESID 21 (I): N 123.799 123.799 126.060 -2.261 RESID 21 (I): HA 4.829 4.829 4.822 0.007 RESID 21 (I): C 174.409 174.409 174.875 -0.466 RESID 21 (I): CA 58.243 58.243 58.361 -0.117 RESID 21 (I): CB 37.477 37.477 38.611 -1.133 RESID 21 (I): H 8.614 8.614 9.302 -0.688 RESID 22 (P): HA 4.178 4.178 4.393 -0.215 RESID 22 (P): CA 65.629 65.629 65.335 0.294 RESID 22 (P): CB 31.806 31.806 32.023 -0.217 RESID 23 (K): N 118.170 118.170 118.606 -0.436 RESID 23 (K): HA 3.943 3.943 4.104 -0.161 RESID 23 (K): C 177.231 177.231 177.532 -0.301 RESID 23 (K): CA 58.643 58.643 58.953 -0.309 RESID 23 (K): CB 33.171 33.171 32.452 0.719 RESID 23 (K): H 9.365 9.365 8.362 1.003 RESID 24 (L): N 111.984 111.984 117.838 -5.854 RESID 24 (L): HA 4.319 4.319 4.416 -0.097 RESID 24 (L): C 175.562 175.562 175.861 -0.299 RESID 24 (L): CA 52.965 52.965 54.084 -1.119 RESID 24 (L): CB 42.473 42.473 41.617 0.856 RESID 24 (L): H 6.919 6.919 8.002 -1.083 RESID 25 (K): N 115.814 115.814 115.782 0.032 RESID 25 (K): HA 3.849 3.849 4.017 -0.168 RESID 25 (K): C 175.297 175.297 175.786 -0.489 RESID 25 (K): CA 56.598 56.598 57.462 -0.864 RESID 25 (K): CB 28.918 28.918 30.137 -1.220 RESID 25 (K): H 7.912 7.912 7.845 0.067 RESID 26 (K): N 115.145 115.145 117.873 -2.728 RESID 26 (K): HA 4.559 4.559 4.463 0.096 RESID 26 (K): C 173.961 173.961 174.251 -0.290 RESID 26 (K): CA 53.788 53.788 54.476 -0.688 RESID 26 (K): CB 37.483 37.483 36.954 0.529 RESID 26 (K): H 6.765 6.765 8.028 -1.263 RESID 27 (K): N 119.758 119.758 119.631 0.127 RESID 27 (K): HA 5.452 5.452 5.171 0.281 RESID 27 (K): C 175.482 175.482 175.088 0.394 RESID 27 (K): CA 53.883 53.883 54.919 -1.036 RESID 27 (K): CB 35.855 35.855 36.095 -0.240 RESID 27 (K): H 7.885 7.885 7.923 -0.038 RESID 28 (F): N 119.077 119.077 121.264 -2.187 RESID 28 (F): HA 4.871 4.871 4.845 0.026 RESID 28 (F): C 175.477 175.477 173.672 1.805 RESID 28 (F): CA 56.100 56.100 56.955 -0.855 RESID 28 (F): CB 42.734 42.734 44.134 -1.400 RESID 28 (F): H 9.397 9.397 9.440 -0.043 RESID 29 (S): N 121.189 121.189 117.494 3.695 RESID 29 (S): HA 4.848 4.848 4.762 0.086 RESID 29 (S): C 172.010 172.010 173.849 -1.839 RESID 29 (S): CA 59.961 59.961 58.121 1.840 RESID 29 (S): CB 64.433 64.433 63.759 0.674 RESID 29 (S): H 9.010 9.010 8.822 0.188 RESID 30 (I): N 120.881 120.881 126.795 -5.914 RESID 30 (I): HA 4.942 4.942 4.282 0.660 RESID 30 (I): C 174.874 174.874 175.012 -0.138 RESID 30 (I): CA 57.775 57.775 61.139 -3.364 RESID 30 (I): CB 38.001 38.001 38.607 -0.606 RESID 30 (I): H 8.084 8.084 8.916 -0.832 RESID 31 (Y): N 127.573 127.573 126.532 1.041 RESID 31 (Y): HA 5.299 5.299 4.930 0.369 RESID 31 (Y): C 174.806 174.806 175.444 -0.638 RESID 31 (Y): CA 56.120 56.120 56.740 -0.620 RESID 31 (Y): CB 41.139 41.139 40.823 0.316 RESID 31 (Y): H 9.174 9.174 8.489 0.685 RESID 32 (W): N 121.993 121.993 125.661 -3.668 RESID 32 (W): HA 4.583 4.583 4.450 0.133 RESID 32 (W): C 175.194 175.194 176.258 -1.064 RESID 32 (W): CA 57.396 57.396 59.445 -2.049 RESID 32 (W): CB 29.670 29.670 30.779 -1.109 RESID 32 (W): H 9.007 9.007 8.994 0.013 RESID 33 (G): N 120.470 120.470 113.144 7.326 RESID 33 (G): C 171.936 171.936 172.356 -0.420 RESID 33 (G): CA 44.532 44.532 44.398 0.134 RESID 33 (G): H 7.758 7.758 7.384 0.374 RESID 34 (A): N 120.239 120.239 125.630 -5.391 RESID 34 (A): HA 4.447 4.447 4.412 0.035 RESID 34 (A): C 176.174 176.174 176.389 -0.215 RESID 34 (A): CA 49.913 49.913 50.752 -0.839 RESID 34 (A): CB 18.955 18.955 19.084 -0.129 RESID 34 (A): H 7.883 7.883 8.106 -0.223 RESID 35 (D): N 118.828 118.828 124.654 -5.826 RESID 35 (D): HA 4.450 4.450 4.602 -0.152 RESID 35 (D): C 175.990 175.990 176.939 -0.949 RESID 35 (D): CA 53.030 53.030 54.491 -1.461 RESID 35 (D): CB 41.508 41.508 41.826 -0.318 RESID 35 (D): H 7.944 7.944 8.210 -0.266 RESID 36 (D): N 121.051 121.051 123.095 -2.044 RESID 36 (D): HA 4.335 4.335 4.524 -0.189 RESID 36 (D): C 177.296 177.296 176.400 0.896 RESID 36 (D): CA 55.183 55.183 54.276 0.907 RESID 36 (D): CB 39.837 39.837 40.491 -0.654 RESID 36 (D): H 8.509 8.509 8.621 -0.112 RESID 37 (A): N 119.568 119.568 122.012 -2.444 RESID 37 (A): HA 4.060 4.060 4.179 -0.119 RESID 37 (A): C 179.598 179.598 177.952 1.646 RESID 37 (A): CA 53.967 53.967 53.568 0.399 RESID 37 (A): CB 18.009 18.009 18.919 -0.910 RESID 37 (A): H 8.169 8.169 7.781 0.388 RESID 38 (T): HA 3.850 3.850 4.300 -0.450 RESID 38 (T): CA 68.437 68.437 62.296 6.141 RESID 38 (T): CB 72.916 72.916 69.629 3.287 RESID 38 (T): H 7.621 7.621 7.584 0.037 RESID 42 (G): N 106.310 106.310 106.421 -0.111 RESID 42 (G): CA 46.480 46.480 45.174 1.306 RESID 43 (V): N 121.961 121.961 121.544 0.417 RESID 43 (V): HA 4.481 4.481 4.362 0.119 RESID 43 (V): C 174.308 174.308 173.685 0.623 RESID 43 (V): CA 61.079 61.079 62.720 -1.641 RESID 43 (V): CB 32.911 32.911 34.389 -1.478 RESID 43 (V): H 8.247 8.247 7.782 0.465 RESID 44 (G): N 114.325 114.325 114.341 -0.016 RESID 44 (G): C 172.465 172.465 172.053 0.412 RESID 44 (G): CA 43.458 43.458 43.324 0.134 RESID 44 (G): H 9.063 9.063 8.323 0.740 RESID 45 (M): N 125.031 125.031 122.803 2.228 RESID 45 (M): HA 4.742 4.742 5.029 -0.287 RESID 45 (M): C 173.873 173.873 174.157 -0.284 RESID 45 (M): CA 54.084 54.084 53.382 0.702 RESID 45 (M): CB 34.548 34.548 34.642 -0.094 RESID 45 (M): H 8.966 8.966 9.002 -0.036 RESID 46 (F): N 127.637 127.637 127.274 0.363 RESID 46 (F): HA 3.611 3.611 4.247 -0.636 RESID 46 (F): C 175.023 175.023 174.329 0.694 RESID 46 (F): CA 59.286 59.286 58.939 0.347 RESID 46 (F): CB 40.644 40.644 39.643 1.001 RESID 46 (F): H 8.790 8.790 8.117 0.673 RESID 47 (V): N 130.695 130.695 127.499 3.196 RESID 47 (V): HA 3.663 3.663 3.781 -0.118 RESID 47 (V): C 174.235 174.235 174.238 -0.003 RESID 47 (V): CA 61.455 61.455 61.661 -0.206 RESID 47 (V): CB 32.002 32.002 32.919 -0.916 RESID 47 (V): H 7.942 7.942 7.365 0.577 RESID 48 (S): N 120.391 120.391 123.151 -2.760 RESID 48 (S): HA 4.626 4.626 4.536 0.090 RESID 48 (S): C 173.167 173.167 173.739 -0.572 RESID 48 (S): CA 57.384 57.384 57.344 0.040 RESID 48 (S): CB 65.720 65.720 65.601 0.119 RESID 48 (S): H 7.971 7.971 8.735 -0.764 RESID 49 (D): N 117.498 117.498 120.475 -2.977 RESID 49 (D): HA 4.603 4.603 4.667 -0.064 RESID 49 (D): C 174.539 174.539 175.908 -1.369 RESID 49 (D): CA 55.222 55.222 54.930 0.292 RESID 49 (D): CB 40.206 40.206 40.069 0.138 RESID 49 (D): H 8.701 8.701 8.790 -0.089 RESID 50 (V): N 109.465 109.465 108.756 0.709 RESID 50 (V): HA 4.455 4.455 4.574 -0.119 RESID 50 (V): C 174.487 174.487 175.428 -0.941 RESID 50 (V): CA 60.840 60.840 61.648 -0.808 RESID 50 (V): CB 32.067 32.067 34.019 -1.952 RESID 50 (V): H 7.770 7.770 7.105 0.665 RESID 51 (T): N 110.572 110.572 115.416 -4.844 RESID 51 (T): HA 5.293 5.293 4.487 0.806 RESID 51 (T): C 174.591 174.591 174.961 -0.370 RESID 51 (T): CA 58.487 58.487 61.370 -2.883 RESID 51 (T): CB 71.674 71.674 69.879 1.794 RESID 51 (T): H 7.095 7.095 7.499 -0.404 RESID 52 (T): N 109.706 109.706 115.465 -5.759 RESID 52 (T): HA 4.988 4.988 4.846 0.142 RESID 52 (T): C 177.060 177.060 173.661 3.399 RESID 52 (T): CA 59.777 59.777 60.054 -0.277 RESID 52 (T): CB 72.911 72.911 71.538 1.373 RESID 52 (T): H 8.836 8.836 9.128 -0.292 RESID 53 (T): N 113.970 113.970 110.457 3.513 RESID 53 (T): HA 4.601 4.601 4.849 -0.248 RESID 53 (T): C 176.085 176.085 173.747 2.338 RESID 53 (T): CA 60.920 60.920 57.962 2.958 RESID 53 (T): CB 67.192 67.192 70.062 -2.870 RESID 53 (T): H 8.857 8.857 8.156 0.701 RESID 54 (P): HA 4.023 4.023 4.605 -0.582 RESID 54 (P): CA 64.658 64.658 62.947 1.711 RESID 54 (P): CB 29.665 29.665 30.060 -0.395 RESID 55 (S): N 105.932 105.932 114.996 -9.064 RESID 55 (S): HA 4.448 4.448 4.344 0.104 RESID 55 (S): C 176.253 176.253 173.676 2.577 RESID 55 (S): CA 58.086 58.086 57.976 0.110 RESID 55 (S): CB 62.950 62.950 64.302 -1.352 RESID 55 (S): H 6.879 6.879 7.926 -1.047 RESID 56 (G): N 109.826 109.826 109.054 0.772 RESID 56 (G): C 175.832 175.832 173.556 2.276 RESID 56 (G): CA 45.213 45.213 45.341 -0.128 RESID 56 (G): H 7.733 7.733 7.111 0.622 RESID 57 (G): N 105.805 105.805 110.742 -4.937 RESID 57 (G): C 172.905 172.905 173.558 -0.653 RESID 57 (G): CA 46.480 46.480 45.543 0.937 RESID 57 (G): H 7.481 7.481 8.503 -1.022 RESID 58 (G): N 109.086 109.086 109.423 -0.337 RESID 58 (G): C 172.807 172.807 172.805 0.002 RESID 58 (G): CA 43.642 43.642 44.685 -1.043 RESID 58 (G): H 7.549 7.549 7.891 -0.342 RESID 59 (H): N 127.776 127.776 122.396 5.380 RESID 59 (H): HA 5.162 5.162 4.768 0.394 RESID 59 (H): C 174.930 174.930 174.278 0.652 RESID 59 (H): CA 52.820 52.820 55.034 -2.214 RESID 59 (H): CB 30.250 30.250 30.592 -0.342 RESID 59 (H): H 9.517 9.517 9.146 0.371 RESID 60 (T): N 127.768 127.768 125.232 2.536 RESID 60 (T): HA 4.870 4.870 4.979 -0.109 RESID 60 (T): C 171.847 171.847 173.252 -1.405 RESID 60 (T): CA 61.358 61.358 62.030 -0.672 RESID 60 (T): CB 69.821 69.821 69.945 -0.124 RESID 60 (T): H 9.769 9.769 9.299 0.470 RESID 61 (V): N 126.493 126.493 127.889 -1.396 RESID 61 (V): HA 4.641 4.641 4.953 -0.312 RESID 61 (V): C 173.794 173.794 174.659 -0.865 RESID 61 (V): CA 59.808 59.808 61.163 -1.355 RESID 61 (V): CB 33.334 33.334 33.979 -0.645 RESID 61 (V): H 8.534 8.534 8.730 -0.196 RESID 62 (L): N 126.342 126.342 128.140 -1.798 RESID 62 (L): HA 5.345 5.345 5.039 0.306 RESID 62 (L): C 175.554 175.554 175.273 0.281 RESID 62 (L): CA 51.143 51.143 53.311 -2.168 RESID 62 (L): CB 43.344 43.344 45.111 -1.767 RESID 62 (L): H 9.284 9.284 9.386 -0.102 RESID 63 (S): N 116.370 116.370 116.178 0.192 RESID 63 (S): HA 5.328 5.328 5.784 -0.456 RESID 63 (S): C 174.576 174.576 173.276 1.300 RESID 63 (S): CA 54.893 54.893 55.930 -1.037 RESID 63 (S): CB 64.901 64.901 65.199 -0.298 RESID 63 (S): H 9.117 9.117 8.856 0.261 RESID 64 (G): N 111.783 111.783 111.417 0.366 RESID 64 (G): C 173.058 173.058 171.214 1.844 RESID 64 (G): CA 45.547 45.547 44.779 0.768 RESID 64 (G): H 8.723 8.723 8.059 0.664 RESID 74 (G): C 173.703 173.703 175.399 -1.696 RESID 74 (G): CA 45.507 45.507 46.065 -0.558 RESID 75 (Q): N 116.093 116.093 118.494 -2.401 RESID 75 (Q): HA 4.229 4.229 4.171 0.058 RESID 75 (Q): C 177.319 177.319 177.531 -0.212 RESID 75 (Q): CA 56.016 56.016 57.288 -1.272 RESID 75 (Q): CB 29.310 29.310 29.226 0.084 RESID 75 (Q): H 7.598 7.598 7.551 0.047 RESID 76 (L): N 117.894 117.894 119.130 -1.236 RESID 76 (L): HA 4.373 4.373 4.379 -0.006 RESID 76 (L): C 175.639 175.639 175.595 0.044 RESID 76 (L): CA 54.578 54.578 54.697 -0.119 RESID 76 (L): CB 41.720 41.720 39.566 2.154 RESID 76 (L): H 7.285 7.285 7.311 -0.026 RESID 77 (K): N 122.287 122.287 120.115 2.172 RESID 77 (K): HA 4.545 4.545 4.498 0.047 RESID 77 (K): C 175.553 175.553 175.918 -0.365 RESID 77 (K): CA 53.336 53.336 55.725 -2.389 RESID 77 (K): CB 36.380 36.380 34.185 2.195 RESID 77 (K): H 9.513 9.513 7.660 1.853 RESID 78 (E): N 118.949 118.949 122.701 -3.752 RESID 78 (E): HA 3.523 3.523 4.381 -0.858 RESID 78 (E): C 177.053 177.053 176.701 0.352 RESID 78 (E): CA 59.205 59.205 58.020 1.185 RESID 78 (E): CB 28.284 28.284 29.718 -1.435 RESID 78 (E): H 8.900 8.900 8.947 -0.047 RESID 79 (K): N 114.843 114.843 116.761 -1.918 RESID 79 (K): HA 3.751 3.751 4.246 -0.495 RESID 79 (K): C 176.434 176.434 176.765 -0.331 RESID 79 (K): CA 59.231 59.231 56.674 2.557 RESID 79 (K): CB 29.657 29.657 32.234 -2.577 RESID 79 (K): H 8.909 8.909 7.804 1.105 RESID 80 (D): N 119.664 119.664 121.635 -1.971 RESID 80 (D): HA 4.946 4.946 4.712 0.234 RESID 80 (D): C 175.886 175.886 174.676 1.210 RESID 80 (D): CA 55.661 55.661 54.704 0.957 RESID 80 (D): CB 41.782 41.782 41.868 -0.086 RESID 80 (D): H 8.052 8.052 7.576 0.476 RESID 81 (T): N 111.597 111.597 115.255 -3.658 RESID 81 (T): HA 5.321 5.321 4.905 0.416 RESID 81 (T): C 174.221 174.221 173.835 0.386 RESID 81 (T): CA 61.103 61.103 61.285 -0.182 RESID 81 (T): CB 71.264 71.264 71.089 0.175 RESID 81 (T): H 8.083 8.083 8.234 -0.151 RESID 82 (L): N 120.358 120.358 127.170 -6.812 RESID 82 (L): HA 4.836 4.836 4.619 0.217 RESID 82 (L): C 174.850 174.850 176.171 -1.321 RESID 82 (L): CA 53.721 53.721 54.333 -0.612 RESID 82 (L): CB 45.655 45.655 42.806 2.849 RESID 82 (L): H 8.684 8.684 8.415 0.269 RESID 83 (V): N 121.834 121.834 123.263 -1.429 RESID 83 (V): HA 5.269 5.269 5.337 -0.068 RESID 83 (V): C 174.766 174.766 175.529 -0.763 RESID 83 (V): CA 61.157 61.157 61.171 -0.014 RESID 83 (V): CB 34.923 34.923 33.041 1.882 RESID 83 (V): H 8.670 8.670 8.862 -0.192 RESID 84 (L): N 129.811 129.811 129.223 0.588 RESID 84 (L): HA 5.647 5.647 5.128 0.519 RESID 84 (L): C 175.644 175.644 176.086 -0.442 RESID 84 (L): CA 53.160 53.160 53.596 -0.436 RESID 84 (L): CB 46.815 46.815 44.391 2.424 RESID 84 (L): H 10.025 10.025 9.552 0.473 RESID 85 (E): N 125.273 125.273 124.817 0.456 RESID 85 (E): HA 5.293 5.293 5.304 -0.011 RESID 85 (E): C 175.910 175.910 175.458 0.452 RESID 85 (E): CA 54.716 54.716 55.638 -0.922 RESID 85 (E): CB 30.904 30.904 31.323 -0.419 RESID 85 (E): H 9.117 9.117 9.050 0.067 RESID 86 (Y): N 125.299 125.299 126.545 -1.246 RESID 86 (Y): HA 4.825 4.825 4.833 -0.008 RESID 86 (Y): C 174.077 174.077 174.636 -0.559 RESID 86 (Y): CA 57.516 57.516 58.124 -0.608 RESID 86 (Y): CB 41.720 41.720 42.490 -0.770 RESID 86 (Y): H 9.056 9.056 9.434 -0.378 RESID 87 (D): N 131.006 131.006 129.007 1.999 RESID 87 (D): HA 3.921 3.921 4.377 -0.456 RESID 87 (D): C 171.773 171.773 175.828 -4.055 RESID 87 (D): CA 54.613 54.613 55.345 -0.732 RESID 87 (D): CB 39.659 39.659 39.691 -0.032 RESID 87 (D): H 9.071 9.071 9.023 0.048 RESID 88 (N): N 109.843 109.843 112.053 -2.210 RESID 88 (N): HA 4.159 4.159 4.357 -0.198 RESID 88 (N): C 173.995 173.995 173.829 0.166 RESID 88 (N): CA 54.528 54.528 54.678 -0.150 RESID 88 (N): CB 37.383 37.383 38.511 -1.128 RESID 88 (N): H 8.613 8.613 8.760 -0.147 RESID 89 (K): N 119.021 119.021 118.520 0.501 RESID 89 (K): HA 4.714 4.714 5.034 -0.320 RESID 89 (K): C 174.644 174.644 175.778 -1.134 RESID 89 (K): CA 55.133 55.133 55.227 -0.094 RESID 89 (K): CB 36.460 36.460 35.531 0.929 RESID 89 (K): H 7.903 7.903 7.951 -0.048 RESID 90 (T): N 117.141 117.141 119.916 -2.775 RESID 90 (T): HA 4.819 4.819 5.263 -0.444 RESID 90 (T): C 172.823 172.823 173.785 -0.962 RESID 90 (T): CA 61.745 61.745 60.656 1.089 RESID 90 (T): CB 69.709 69.709 69.404 0.305 RESID 90 (T): H 8.451 8.451 9.204 -0.753 RESID 91 (Y): N 127.333 127.333 126.729 0.604 RESID 91 (Y): HA 4.620 4.620 4.730 -0.110 RESID 91 (Y): C 174.313 174.313 175.773 -1.460 RESID 91 (Y): CA 56.764 56.764 56.754 0.010 RESID 91 (Y): CB 41.054 41.054 40.634 0.420 RESID 91 (Y): H 9.552 9.552 9.694 -0.142 RESID 92 (T): N 117.709 117.709 121.340 -3.631 RESID 92 (T): HA 4.941 4.941 4.703 0.238 RESID 92 (T): C 172.464 172.464 173.709 -1.245 RESID 92 (T): CA 61.320 61.320 62.006 -0.686 RESID 92 (T): CB 69.546 69.546 68.407 1.139 RESID 92 (T): H 8.705 8.705 8.990 -0.285 RESID 93 (Y): N 122.946 122.946 126.940 -3.994 RESID 93 (Y): HA 5.431 5.431 5.337 0.094 RESID 93 (Y): C 174.846 174.846 174.962 -0.116 RESID 93 (Y): CA 55.804 55.804 57.499 -1.696 RESID 93 (Y): CB 42.627 42.627 41.256 1.371 RESID 93 (Y): H 9.381 9.381 9.761 -0.380 RESID 94 (E): N 121.240 121.240 120.376 0.864 RESID 94 (E): HA 4.901 4.901 5.040 -0.139 RESID 94 (E): C 177.060 177.060 175.720 1.340 RESID 94 (E): CA 54.073 54.073 53.949 0.124 RESID 94 (E): CB 33.787 33.787 34.103 -0.316 RESID 94 (E): H 9.100 9.100 9.263 -0.163 RESID 95 (I): N 128.525 128.525 127.838 0.687 RESID 95 (I): HA 3.737 3.737 4.127 -0.390 RESID 95 (I): C 176.261 176.261 176.725 -0.464 RESID 95 (I): CA 64.664 64.664 63.007 1.657 RESID 95 (I): CB 37.472 37.472 36.335 1.137 RESID 95 (I): H 9.293 9.293 8.421 0.872 RESID 96 (Q): N 127.221 127.221 129.370 -2.149 RESID 96 (Q): HA 4.831 4.831 4.238 0.593 RESID 96 (Q): C 174.674 174.674 176.020 -1.346 RESID 96 (Q): CA 54.632 54.632 58.279 -3.647 RESID 96 (Q): CB 31.165 31.165 29.669 1.496 RESID 96 (Q): H 10.106 10.106 8.560 1.546 RESID 97 (K): N 120.717 120.717 117.119 3.598 RESID 97 (K): HA 4.658 4.658 4.568 0.090 RESID 97 (K): C 173.200 173.200 174.149 -0.949 RESID 97 (K): CA 56.528 56.528 55.386 1.142 RESID 97 (K): CB 36.462 36.462 35.310 1.152 RESID 97 (K): H 7.958 7.958 7.628 0.330 RESID 98 (I): N 125.089 125.089 123.178 1.911 RESID 98 (I): HA 5.221 5.221 4.789 0.432 RESID 98 (I): C 175.821 175.821 175.693 0.128 RESID 98 (I): CA 60.078 60.078 58.409 1.669 RESID 98 (I): CB 42.082 42.082 38.461 3.621 RESID 98 (I): H 8.458 8.458 8.501 -0.043 RESID 99 (W): N 129.003 129.003 126.181 2.822 RESID 99 (W): HA 4.661 4.661 5.034 -0.373 RESID 99 (W): C 170.353 170.353 172.861 -2.508 RESID 99 (W): CA 56.388 56.388 56.080 0.308 RESID 99 (W): CB 31.158 31.158 30.506 0.652 RESID 99 (W): H 9.291 9.291 8.232 1.059 RESID 100 (I): N 117.739 117.739 120.151 -2.412 RESID 100 (I): HA 4.616 4.616 5.028 -0.412 RESID 100 (I): C 176.258 176.258 175.322 0.936 RESID 100 (I): CA 58.973 58.973 60.027 -1.054 RESID 100 (I): CB 40.734 40.734 41.118 -0.384 RESID 100 (I): H 7.778 7.778 8.453 -0.675 RESID 101 (T): N 120.676 120.676 120.422 0.254 RESID 101 (T): HA 4.755 4.755 4.917 -0.162 RESID 101 (T): C 172.069 172.069 173.290 -1.221 RESID 101 (T): CA 57.557 57.557 59.542 -1.985 RESID 101 (T): CB 70.656 70.656 71.549 -0.893 RESID 101 (T): H 8.587 8.587 8.719 -0.132 RESID 102 (H): N 119.885 119.885 121.740 -1.855 RESID 102 (H): HA 5.401 5.401 4.693 0.708 RESID 102 (H): C 176.781 176.781 176.700 0.081 RESID 102 (H): CA 54.482 54.482 57.610 -3.128 RESID 102 (H): CB 31.240 31.240 30.786 0.454 RESID 102 (H): H 8.194 8.194 8.926 -0.732 RESID 103 (A): N 121.632 121.632 123.387 -1.755 RESID 103 (A): HA 3.710 3.710 4.138 -0.428 RESID 103 (A): C 177.587 177.587 177.286 0.301 RESID 103 (A): CA 54.899 54.899 53.399 1.500 RESID 103 (A): CB 17.981 17.981 19.140 -1.159 RESID 103 (A): H 8.405 8.405 7.756 0.649 RESID 104 (D): N 114.513 114.513 117.871 -3.358 RESID 104 (D): HA 4.603 4.603 4.750 -0.147 RESID 104 (D): C 175.283 175.283 175.325 -0.042 RESID 104 (D): CA 53.070 53.070 53.429 -0.360 RESID 104 (D): CB 40.034 40.034 41.190 -1.155 RESID 104 (D): H 8.314 8.314 8.272 0.042 RESID 105 (D): N 119.184 119.184 121.000 -1.816 RESID 105 (D): HA 4.170 4.170 4.725 -0.555 RESID 105 (D): C 177.674 177.674 177.142 0.532 RESID 105 (D): CA 54.268 54.268 53.278 0.990 RESID 105 (D): CB 39.846 39.846 41.008 -1.162 RESID 105 (D): H 7.043 7.043 7.536 -0.493 RESID 106 (R): N 127.998 127.998 127.359 0.639 RESID 106 (R): HA 4.368 4.368 4.056 0.312 RESID 106 (R): C 177.709 177.709 178.148 -0.439 RESID 106 (R): CA 55.888 55.888 58.850 -2.962 RESID 106 (R): CB 29.264 29.264 29.736 -0.472 RESID 106 (R): H 8.921 8.921 8.117 0.804 RESID 107 (T): N 111.880 111.880 113.325 -1.445 RESID 107 (T): HA 4.139 4.139 4.039 0.100 RESID 107 (T): C 173.548 173.548 175.373 -1.825 RESID 107 (T): CA 62.350 62.350 65.393 -3.043 RESID 107 (T): CB 68.935 68.935 68.004 0.931 RESID 107 (T): H 8.857 8.857 8.139 0.718 RESID 108 (V): N 118.971 118.971 116.080 2.891 RESID 108 (V): HA 3.942 3.942 4.324 -0.382 RESID 108 (V): C 176.853 176.853 175.574 1.279 RESID 108 (V): CA 63.878 63.878 63.091 0.787 RESID 108 (V): CB 32.470 32.470 33.472 -1.002 RESID 108 (V): H 6.811 6.811 7.396 -0.585 RESID 109 (I): N 120.334 120.334 118.669 1.665 RESID 109 (I): HA 3.438 3.438 4.341 -0.903 RESID 109 (I): C 173.191 173.191 175.747 -2.556 RESID 109 (I): CA 60.963 60.963 60.168 0.795 RESID 109 (I): CB 33.933 33.933 36.138 -2.205 RESID 109 (I): H 8.053 8.053 8.124 -0.071 RESID 110 (I): N 118.981 118.981 118.598 0.383 RESID 110 (I): HA 4.542 4.542 4.627 -0.085 RESID 110 (I): C 174.405 174.405 174.929 -0.524 RESID 110 (I): CA 57.932 57.932 58.930 -0.998 RESID 110 (I): CB 42.146 42.146 38.938 3.208 RESID 110 (I): H 6.877 6.877 7.668 -0.791 RESID 111 (K): N 123.307 123.307 120.546 2.761 RESID 111 (K): HA 4.609 4.609 4.834 -0.225 RESID 111 (K): C 176.528 176.528 176.069 0.459 RESID 111 (K): CA 56.695 56.695 55.510 1.185 RESID 111 (K): CB 33.092 33.092 34.073 -0.981 RESID 111 (K): H 8.492 8.492 8.143 0.349 RESID 112 (K): N 121.425 121.425 124.964 -3.539 RESID 112 (K): HA 4.706 4.706 4.527 0.179 RESID 112 (K): C 175.996 175.996 175.821 0.175 RESID 112 (K): CA 53.271 53.271 55.557 -2.286 RESID 112 (K): CB 36.089 36.089 34.724 1.365 RESID 112 (K): H 8.351 8.351 8.786 -0.435 RESID 113 (E): N 119.533 119.533 121.490 -1.957 RESID 113 (E): HA 4.372 4.372 4.181 0.191 RESID 113 (E): C 174.477 174.477 175.903 -1.426 RESID 113 (E): CA 55.175 55.175 56.981 -1.806 RESID 113 (E): CB 29.097 29.097 30.130 -1.033 RESID 113 (E): H 8.815 8.815 8.751 0.064 RESID 114 (E): N 117.843 117.843 118.169 -0.326 RESID 114 (E): HA 4.701 4.701 4.664 0.037 RESID 114 (E): C 172.378 172.378 173.855 -1.477 RESID 114 (E): CA 52.633 52.633 52.745 -0.112 RESID 114 (E): CB 30.487 30.487 30.579 -0.092 RESID 114 (E): H 7.426 7.426 7.638 -0.212 RESID 115 (P): HA 4.725 4.725 4.857 -0.132 RESID 115 (P): CA 62.352 62.352 62.925 -0.573 RESID 115 (P): CB 30.706 30.706 31.438 -0.732 RESID 116 (I): N 130.464 130.464 124.171 6.293 RESID 116 (I): HA 4.785 4.785 4.899 -0.114 RESID 116 (I): C 172.992 172.992 174.322 -1.330 RESID 116 (I): CA 56.976 56.976 59.084 -2.108 RESID 116 (I): CB 41.420 41.420 42.169 -0.749 RESID 116 (I): H 7.830 7.830 8.351 -0.521 RESID 117 (L): N 128.504 128.504 129.195 -0.691 RESID 117 (L): HA 5.307 5.307 5.191 0.116 RESID 117 (L): C 174.488 174.488 175.093 -0.605 RESID 117 (L): CA 52.062 52.062 53.412 -1.350 RESID 117 (L): CB 45.447 45.447 44.451 0.996 RESID 117 (L): H 8.838 8.838 9.519 -0.681 RESID 118 (T): N 125.436 125.436 123.492 1.944 RESID 118 (T): HA 5.417 5.417 4.970 0.447 RESID 118 (T): C 173.169 173.169 172.688 0.481 RESID 118 (T): CA 60.596 60.596 61.791 -1.195 RESID 118 (T): CB 68.558 68.558 70.647 -2.089 RESID 118 (T): H 8.938 8.938 9.151 -0.213 RESID 119 (L): N 128.310 128.310 130.106 -1.796 RESID 119 (L): HA 5.103 5.103 5.132 -0.029 RESID 119 (L): C 174.404 174.404 174.877 -0.473 RESID 119 (L): CA 52.439 52.439 53.076 -0.637 RESID 119 (L): CB 44.373 44.373 44.864 -0.490 RESID 119 (L): H 9.280 9.280 8.598 0.682 RESID 120 (T): N 117.635 117.635 120.790 -3.155 RESID 120 (T): HA 5.590 5.590 5.598 -0.008 RESID 120 (T): C 172.735 172.735 173.881 -1.146 RESID 120 (T): CA 57.360 57.360 59.740 -2.380 RESID 120 (T): CB 70.136 70.136 70.214 -0.078 RESID 120 (T): H 8.640 8.640 9.157 -0.517 RESID 121 (T): N 116.149 116.149 121.326 -5.177 RESID 121 (T): HA 4.766 4.766 5.421 -0.655 RESID 121 (T): C 174.145 174.145 172.968 1.177 RESID 121 (T): CA 59.550 59.550 60.140 -0.590 RESID 121 (T): CB 71.701 71.701 71.240 0.461 RESID 121 (T): H 8.374 8.374 8.672 -0.298 RESID 123 (Y): N 121.847 121.847 118.442 3.405 RESID 123 (Y): H 7.461 7.461 8.160 -0.699 RESID 125 (F): N 120.754 120.754 118.913 1.841 RESID 125 (F): HA 4.420 4.420 4.264 0.156 RESID 125 (F): C 176.083 176.083 176.218 -0.135 RESID 125 (F): CA 58.918 58.918 59.324 -0.406 RESID 125 (F): CB 38.624 38.624 38.390 0.234 RESID 125 (F): H 7.334 7.334 8.497 -1.163 RESID 126 (D): N 114.938 114.938 118.954 -4.016 RESID 126 (D): HA 4.548 4.548 4.033 0.515 RESID 126 (D): C 175.285 175.285 176.043 -0.758 RESID 126 (D): CA 51.974 51.974 54.896 -2.922 RESID 126 (D): CB 39.454 39.454 40.174 -0.720 RESID 126 (D): H 8.179 8.179 7.168 1.011 RESID 127 (Y): N 121.170 121.170 118.785 2.385 RESID 127 (Y): HA 3.947 3.947 4.396 -0.449 RESID 127 (Y): C 175.022 175.022 175.007 0.015 RESID 127 (Y): CA 58.734 58.734 58.397 0.337 RESID 127 (Y): CB 39.330 39.330 39.338 -0.008 RESID 127 (Y): H 7.196 7.196 7.595 -0.399 RESID 128 (I): N 127.293 127.293 126.314 0.979 RESID 128 (I): HA 4.081 4.081 4.154 -0.073 RESID 128 (I): C 174.579 174.579 176.247 -1.668 RESID 128 (I): CA 60.165 60.165 60.796 -0.631 RESID 128 (I): CB 37.120 37.120 37.671 -0.551 RESID 128 (I): H 7.634 7.634 7.761 -0.127 RESID 129 (G): N 114.862 114.862 118.024 -3.162 RESID 129 (G): C 172.992 172.992 173.599 -0.607 RESID 129 (G): CA 43.458 43.458 44.971 -1.513 RESID 129 (G): H 8.150 8.150 8.829 -0.679 RESID 130 (D): N 122.165 122.165 124.906 -2.741 RESID 130 (D): HA 4.639 4.639 4.761 -0.122 RESID 130 (D): C 174.579 174.579 174.826 -0.247 RESID 130 (D): CA 53.344 53.344 53.095 0.249 RESID 130 (D): CB 39.979 39.979 42.213 -2.234 RESID 130 (D): H 8.541 8.541 8.675 -0.134 RESID 131 (A): N 129.087 129.087 125.021 4.066 RESID 131 (A): HA 3.673 3.673 3.084 0.589 RESID 131 (A): C 176.791 176.791 176.929 -0.138 RESID 131 (A): CA 50.186 50.186 50.807 -0.621 RESID 131 (A): CB 17.692 17.692 18.394 -0.702 RESID 131 (A): H 8.280 8.280 8.238 0.042 RESID 133 (D): N 117.477 117.477 116.778 0.699 RESID 133 (D): HA 5.512 5.512 5.059 0.453 RESID 133 (D): C 175.988 175.988 175.379 0.609 RESID 133 (D): CA 53.067 53.067 52.906 0.162 RESID 133 (D): CB 45.102 45.102 43.284 1.818 RESID 133 (D): H 7.355 7.355 7.607 -0.252 RESID 134 (R): N 120.986 120.986 121.644 -0.658 RESID 134 (R): HA 4.871 4.871 4.617 0.254 RESID 134 (R): C 172.288 172.288 175.004 -2.716 RESID 134 (R): CA 53.958 53.958 53.834 0.124 RESID 134 (R): CB 33.787 33.787 33.185 0.602 RESID 134 (R): H 9.308 9.308 9.205 0.103 RESID 135 (Y): N 127.342 127.342 126.301 1.041 RESID 135 (Y): HA 4.037 4.037 4.384 -0.347 RESID 135 (Y): C 173.811 173.811 174.281 -0.470 RESID 135 (Y): CA 57.419 57.419 58.965 -1.546 RESID 135 (Y): CB 40.515 40.515 39.502 1.013 RESID 135 (Y): H 8.867 8.867 9.079 -0.212 RESID 136 (I): N 128.458 128.458 127.480 0.978 RESID 136 (I): HA 4.133 4.133 4.610 -0.477 RESID 136 (I): C 173.610 173.610 174.051 -0.441 RESID 136 (I): CA 58.968 58.968 58.574 0.394 RESID 136 (I): CB 40.998 40.998 38.461 2.537 RESID 136 (I): H 8.569 8.569 8.447 0.122 RESID 137 (I): N 123.623 123.623 128.486 -4.863 RESID 137 (I): HA 4.330 4.330 3.990 0.340 RESID 137 (I): C 173.524 173.524 173.999 -0.475 RESID 137 (I): CA 59.873 59.873 59.779 0.094 RESID 137 (I): CB 40.767 40.767 38.893 1.874 RESID 137 (I): H 8.263 8.263 8.565 -0.302 RESID 138 (E): N 127.009 127.009 129.495 -2.486 RESID 138 (E): HA 5.219 5.219 4.750 0.469 RESID 138 (E): C 175.383 175.383 174.813 0.570 RESID 138 (E): CA 54.895 54.895 55.223 -0.328 RESID 138 (E): CB 33.904 33.904 32.156 1.748 RESID 138 (E): H 9.166 9.166 7.860 1.306 RESID 139 (A): N 132.785 132.785 128.209 4.576 RESID 139 (A): HA 5.231 5.231 5.305 -0.074 RESID 139 (A): C 173.789 173.789 175.005 -1.216 RESID 139 (A): CA 50.197 50.197 51.058 -0.861 RESID 139 (A): CB 24.262 24.262 23.416 0.846 RESID 139 (A): H 10.313 10.313 8.952 1.361 RESID 140 (K): N 120.672 120.672 123.558 -2.886 RESID 140 (K): HA 5.062 5.062 5.124 -0.062 RESID 140 (K): C 175.807 175.807 174.724 1.083 RESID 140 (K): CA 54.250 54.250 53.948 0.302 RESID 140 (K): CB 34.937 34.937 36.849 -1.912 RESID 140 (K): H 8.507 8.507 8.631 -0.124 RESID 141 (L): N 126.557 126.557 125.135 1.422 RESID 141 (L): HA 4.107 4.107 3.899 0.208 RESID 141 (L): C 177.236 177.236 175.956 1.280 RESID 141 (L): CA 56.169 56.169 54.331 1.838 RESID 141 (L): CB 42.408 42.408 41.144 1.264 RESID 141 (L): H 7.560 7.560 8.184 -0.624 RESID 142 (T): N 119.454 119.454 121.665 -2.211 RESID 142 (T): HA 4.522 4.522 4.495 0.027 RESID 142 (T): C 175.187 175.187 174.887 0.300 RESID 142 (T): CA 60.915 60.915 62.150 -1.235 RESID 142 (T): CB 69.490 69.490 70.530 -1.040 RESID 142 (T): H 9.562 9.562 8.837 0.725 RESID 143 (G): N 109.946 109.946 109.566 0.380 RESID 143 (G): C 170.713 170.713 172.622 -1.909 RESID 143 (G): CA 45.254 45.254 44.033 1.221 RESID 143 (G): H 7.513 7.513 7.813 -0.300 RESID 144 (S): N 112.778 112.778 114.988 -2.210 RESID 144 (S): HA 5.059 5.059 4.898 0.161 RESID 144 (S): C 173.178 173.178 172.018 1.160 RESID 144 (S): CA 56.393 56.393 56.825 -0.432 RESID 144 (S): CB 65.587 65.587 65.988 -0.401 RESID 144 (S): H 7.877 7.877 7.545 0.332 RESID 145 (Y): N 119.351 119.351 119.454 -0.103 RESID 145 (Y): HA 4.755 4.755 4.659 0.096 RESID 145 (Y): C 174.580 174.580 174.477 0.103 RESID 145 (Y): CA 56.413 56.413 57.732 -1.319 RESID 145 (Y): CB 40.096 40.096 41.602 -1.506 RESID 145 (Y): H 8.374 8.374 8.844 -0.470 RESID 146 (S): N 117.533 117.533 119.363 -1.830 RESID 146 (S): HA 4.564 4.564 4.671 -0.107 RESID 146 (S): CA 58.000 58.000 57.344 0.656 RESID 146 (S): CB 63.905 63.905 63.716 0.189 RESID 146 (S): H 8.502 8.502 8.569 -0.067 N HA C CA CB H RESID 8 (T): -3.154 0.005 -0.324 -1.937 0.214 -0.505 RESID 9 (E): -3.133 0.053 0.425 -0.229 -1.090 -0.684 RESID 10 (H): 7.654 0.381 -0.083 -2.564 1.860 -1.174 RESID 11 (K): 0.448 0.037 -0.647 -1.547 0.673 0.311 RESID 12 (E): 1.516 -0.066 0.312 0.378 -0.260 0.322 RESID 13 (G): -0.325 ----- 0.140 0.153 ----- 0.188 RESID 14 (E): 0.244 -0.285 0.850 1.130 -1.690 0.473 RESID 15 (K): -1.926 0.659 0.509 -0.136 0.061 0.144 RESID 16 (V): -1.616 0.330 -0.290 -1.392 1.475 0.629 RESID 17 (A): 0.166 0.246 -0.260 0.807 0.314 0.572 RESID 18 (M): -3.780 0.254 0.264 -0.597 -1.983 -0.119 RESID 19 (L): -2.162 -0.291 -0.829 -0.505 -0.106 -0.126 RESID 20 (N): 1.077 -0.013 0.134 -0.990 -1.114 0.919 RESID 21 (I): -2.261 0.007 -0.466 -0.117 -1.133 -0.688 RESID 22 (P): ----- -0.215 ----- 0.294 -0.217 ----- RESID 23 (K): -0.436 -0.161 -0.301 -0.309 0.719 1.003 RESID 24 (L): -5.854 -0.097 -0.299 -1.119 0.856 -1.083 RESID 25 (K): 0.032 -0.168 -0.489 -0.864 -1.220 0.067 RESID 26 (K): -2.728 0.096 -0.290 -0.688 0.529 -1.263 RESID 27 (K): 0.127 0.281 0.394 -1.036 -0.240 -0.038 RESID 28 (F): -2.187 0.026 1.805 -0.855 -1.400 -0.043 RESID 29 (S): 3.695 0.086 -1.839 1.840 0.674 0.188 RESID 30 (I): -5.914 0.660 -0.138 -3.364 -0.606 -0.832 RESID 31 (Y): 1.041 0.369 -0.638 -0.620 0.316 0.685 RESID 32 (W): -3.668 0.133 -1.064 -2.049 -1.109 0.013 RESID 33 (G): 7.326 ----- -0.420 0.134 ----- 0.374 RESID 34 (A): -5.391 0.035 -0.215 -0.839 -0.129 -0.223 RESID 35 (D): -5.826 -0.152 -0.949 -1.461 -0.318 -0.266 RESID 36 (D): -2.044 -0.189 0.896 0.907 -0.654 -0.112 RESID 37 (A): -2.444 -0.119 1.646 0.399 -0.910 0.388 RESID 38 (T): ----- -0.450 ----- 6.141 3.287 0.037 RESID 42 (G): -0.111 ----- ----- 1.306 ----- ----- RESID 43 (V): 0.417 0.119 0.623 -1.641 -1.478 0.465 RESID 44 (G): -0.016 ----- 0.412 0.134 ----- 0.740 RESID 45 (M): 2.228 -0.287 -0.284 0.702 -0.094 -0.036 RESID 46 (F): 0.363 -0.636 0.694 0.347 1.001 0.673 RESID 47 (V): 3.196 -0.118 -0.003 -0.206 -0.916 0.577 RESID 48 (S): -2.760 0.090 -0.572 0.040 0.119 -0.764 RESID 49 (D): -2.977 -0.064 -1.369 0.292 0.138 -0.089 RESID 50 (V): 0.709 -0.119 -0.941 -0.808 -1.952 0.665 RESID 51 (T): -4.844 0.806 -0.370 -2.883 1.794 -0.404 RESID 52 (T): -5.759 0.142 3.399 -0.277 1.373 -0.292 RESID 53 (T): 3.513 -0.248 2.338 2.958 -2.870 0.701 RESID 54 (P): ----- -0.582 ----- 1.711 -0.395 ----- RESID 55 (S): -9.064 0.104 2.577 0.110 -1.352 -1.047 RESID 56 (G): 0.772 ----- 2.276 -0.128 ----- 0.622 RESID 57 (G): -4.937 ----- -0.653 0.937 ----- -1.022 RESID 58 (G): -0.337 ----- 0.002 -1.043 ----- -0.342 RESID 59 (H): 5.380 0.394 0.652 -2.214 -0.342 0.371 RESID 60 (T): 2.536 -0.109 -1.405 -0.672 -0.124 0.470 RESID 61 (V): -1.396 -0.312 -0.865 -1.355 -0.645 -0.196 RESID 62 (L): -1.798 0.306 0.281 -2.168 -1.767 -0.102 RESID 63 (S): 0.192 -0.456 1.300 -1.037 -0.298 0.261 RESID 64 (G): 0.366 ----- 1.844 0.768 ----- 0.664 RESID 74 (G): ----- ----- -1.696 -0.558 ----- ----- RESID 75 (Q): -2.401 0.058 -0.212 -1.272 0.084 0.047 RESID 76 (L): -1.236 -0.006 0.044 -0.119 2.154 -0.026 RESID 77 (K): 2.172 0.047 -0.365 -2.389 2.195 1.853 RESID 78 (E): -3.752 -0.858 0.352 1.185 -1.435 -0.047 RESID 79 (K): -1.918 -0.495 -0.331 2.557 -2.577 1.105 RESID 80 (D): -1.971 0.234 1.210 0.957 -0.086 0.476 RESID 81 (T): -3.658 0.416 0.386 -0.182 0.175 -0.151 RESID 82 (L): -6.812 0.217 -1.321 -0.612 2.849 0.269 RESID 83 (V): -1.429 -0.068 -0.763 -0.014 1.882 -0.192 RESID 84 (L): 0.588 0.519 -0.442 -0.436 2.424 0.473 RESID 85 (E): 0.456 -0.011 0.452 -0.922 -0.419 0.067 RESID 86 (Y): -1.246 -0.008 -0.559 -0.608 -0.770 -0.378 RESID 87 (D): 1.999 -0.456 -4.055 -0.732 -0.032 0.048 RESID 88 (N): -2.210 -0.198 0.166 -0.150 -1.128 -0.147 RESID 89 (K): 0.501 -0.320 -1.134 -0.094 0.929 -0.048 RESID 90 (T): -2.775 -0.444 -0.962 1.089 0.305 -0.753 RESID 91 (Y): 0.604 -0.110 -1.460 0.010 0.420 -0.142 RESID 92 (T): -3.631 0.238 -1.245 -0.686 1.139 -0.285 RESID 93 (Y): -3.994 0.094 -0.116 -1.696 1.371 -0.380 RESID 94 (E): 0.864 -0.139 1.340 0.124 -0.316 -0.163 RESID 95 (I): 0.687 -0.390 -0.464 1.657 1.137 0.872 RESID 96 (Q): -2.149 0.593 -1.346 -3.647 1.496 1.546 RESID 97 (K): 3.598 0.090 -0.949 1.142 1.152 0.330 RESID 98 (I): 1.911 0.432 0.128 1.669 3.621 -0.043 RESID 99 (W): 2.822 -0.373 -2.508 0.308 0.652 1.059 RESID 100 (I): -2.412 -0.412 0.936 -1.054 -0.384 -0.675 RESID 101 (T): 0.254 -0.162 -1.221 -1.985 -0.893 -0.132 RESID 102 (H): -1.855 0.708 0.081 -3.128 0.454 -0.732 RESID 103 (A): -1.755 -0.428 0.301 1.500 -1.159 0.649 RESID 104 (D): -3.358 -0.147 -0.042 -0.360 -1.155 0.042 RESID 105 (D): -1.816 -0.555 0.532 0.990 -1.162 -0.493 RESID 106 (R): 0.639 0.312 -0.439 -2.962 -0.472 0.804 RESID 107 (T): -1.445 0.100 -1.825 -3.043 0.931 0.718 RESID 108 (V): 2.891 -0.382 1.279 0.787 -1.002 -0.585 RESID 109 (I): 1.665 -0.903 -2.556 0.795 -2.205 -0.071 RESID 110 (I): 0.383 -0.085 -0.524 -0.998 3.208 -0.791 RESID 111 (K): 2.761 -0.225 0.459 1.185 -0.981 0.349 RESID 112 (K): -3.539 0.179 0.175 -2.286 1.365 -0.435 RESID 113 (E): -1.957 0.191 -1.426 -1.806 -1.033 0.064 RESID 114 (E): -0.326 0.037 -1.477 -0.112 -0.092 -0.212 RESID 115 (P): ----- -0.132 ----- -0.573 -0.732 ----- RESID 116 (I): 6.293 -0.114 -1.330 -2.108 -0.749 -0.521 RESID 117 (L): -0.691 0.116 -0.605 -1.350 0.996 -0.681 RESID 118 (T): 1.944 0.447 0.481 -1.195 -2.089 -0.213 RESID 119 (L): -1.796 -0.029 -0.473 -0.637 -0.490 0.682 RESID 120 (T): -3.155 -0.008 -1.146 -2.380 -0.078 -0.517 RESID 121 (T): -5.177 -0.655 1.177 -0.590 0.461 -0.298 RESID 123 (Y): 3.405 ----- ----- ----- ----- -0.699 RESID 125 (F): 1.841 0.156 -0.135 -0.406 0.234 -1.163 RESID 126 (D): -4.016 0.515 -0.758 -2.922 -0.720 1.011 RESID 127 (Y): 2.385 -0.449 0.015 0.337 -0.008 -0.399 RESID 128 (I): 0.979 -0.073 -1.668 -0.631 -0.551 -0.127 RESID 129 (G): -3.162 ----- -0.607 -1.513 ----- -0.679 RESID 130 (D): -2.741 -0.122 -0.247 0.249 -2.234 -0.134 RESID 131 (A): 4.066 0.589 -0.138 -0.621 -0.702 0.042 RESID 133 (D): 0.699 0.453 0.609 0.162 1.818 -0.252 RESID 134 (R): -0.658 0.254 -2.716 0.124 0.602 0.103 RESID 135 (Y): 1.041 -0.347 -0.470 -1.546 1.013 -0.212 RESID 136 (I): 0.978 -0.477 -0.441 0.394 2.537 0.122 RESID 137 (I): -4.863 0.340 -0.475 0.094 1.874 -0.302 RESID 138 (E): -2.486 0.469 0.570 -0.328 1.748 1.306 RESID 139 (A): 4.576 -0.074 -1.216 -0.861 0.846 1.361 RESID 140 (K): -2.886 -0.062 1.083 0.302 -1.912 -0.124 RESID 141 (L): 1.422 0.208 1.280 1.838 1.264 -0.624 RESID 142 (T): -2.211 0.027 0.300 -1.235 -1.040 0.725 RESID 143 (G): 0.380 ----- -1.909 1.221 ----- -0.300 RESID 144 (S): -2.210 0.161 1.160 -0.432 -0.401 0.332 RESID 145 (Y): -0.103 0.096 0.103 -1.319 -1.506 -0.470 RESID 146 (S): -1.830 -0.107 ----- 0.656 0.189 -0.067 DATA CS_STAT_INFO N RMS: 2.987 ppm Count: 120 Average Difference: 0.725 +/- 2.910 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 134 Average Difference: 0.010 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 1.117 ppm Count: 117 Average Difference: 0.183 +/- 1.107 ppm DATA CS_STAT_INFO CA RMS: 1.437 ppm Count: 124 Average Difference: 0.381 +/- 1.391 ppm DATA CS_STAT_INFO CB RMS: 1.326 ppm Count: 113 Average Difference: 0.007 +/- 1.332 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 120 Average Difference: -0.026 +/- 0.594 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 7 (Q): N 122.485 122.485 119.904 2.581 RESID 7 (Q): CA 55.218 55.218 56.461 -1.243 RESID 7 (Q): CB 28.842 28.842 29.397 -0.555 RESID 7 (Q): H 8.175 8.175 8.548 -0.373 RESID 8 (T): N 115.244 115.244 112.237 3.007 RESID 8 (T): HA 4.189 4.189 4.381 -0.192 RESID 8 (T): C 173.961 173.961 175.226 -1.265 RESID 8 (T): CA 61.486 61.486 63.349 -1.863 RESID 8 (T): CB 69.316 69.316 70.194 -0.878 RESID 8 (T): H 8.027 8.027 8.380 -0.353 RESID 9 (E): N 123.496 123.496 119.338 4.158 RESID 9 (E): HA 4.060 4.060 4.258 -0.198 RESID 9 (E): C 175.555 175.555 174.957 0.598 RESID 9 (E): CA 55.868 55.868 57.224 -1.356 RESID 9 (E): CB 29.611 29.611 29.433 0.178 RESID 9 (E): H 8.225 8.225 8.292 -0.067 RESID 10 (H): N 119.084 119.084 119.598 -0.514 RESID 10 (H): HA 4.384 4.384 4.331 0.053 RESID 10 (H): C 173.742 173.742 175.112 -1.370 RESID 10 (H): CA 53.932 53.932 56.661 -2.729 RESID 10 (H): CB 28.922 28.922 31.222 -2.300 RESID 10 (H): H 7.357 7.357 7.854 -0.497 RESID 11 (K): N 121.509 121.509 121.622 -0.113 RESID 11 (K): HA 4.469 4.469 4.280 0.189 RESID 11 (K): C 176.210 176.210 176.433 -0.223 RESID 11 (K): CA 54.245 54.245 56.924 -2.679 RESID 11 (K): CB 33.548 33.548 33.426 0.122 RESID 11 (K): H 8.409 8.409 7.571 0.838 RESID 12 (E): N 123.025 123.025 122.313 0.712 RESID 12 (E): HA 4.240 4.240 4.183 0.057 RESID 12 (E): C 178.023 178.023 177.484 0.539 RESID 12 (E): CA 58.350 58.350 57.473 0.877 RESID 12 (E): CB 29.254 29.254 29.964 -0.710 RESID 12 (E): H 8.929 8.929 8.516 0.413 RESID 13 (G): N 113.216 113.216 112.146 1.070 RESID 13 (G): C 174.141 174.141 173.965 0.176 RESID 13 (G): CA 45.243 45.243 45.329 -0.086 RESID 13 (G): H 9.714 9.714 9.361 0.353 RESID 14 (E): N 120.782 120.782 120.660 0.122 RESID 14 (E): HA 4.472 4.472 4.789 -0.317 RESID 14 (E): C 176.436 176.436 175.585 0.851 RESID 14 (E): CA 55.641 55.641 54.111 1.530 RESID 14 (E): CB 30.989 30.989 32.271 -1.282 RESID 14 (E): H 8.289 8.289 7.841 0.448 RESID 15 (K): N 125.126 125.126 126.517 -1.391 RESID 15 (K): HA 4.100 4.100 3.501 0.599 RESID 15 (K): C 176.970 176.970 176.653 0.317 RESID 15 (K): CA 57.098 57.098 57.418 -0.320 RESID 15 (K): CB 31.680 31.680 31.320 0.360 RESID 15 (K): H 8.978 8.978 8.989 -0.011 RESID 16 (V): N 119.214 119.214 120.759 -1.545 RESID 16 (V): HA 4.572 4.572 4.187 0.385 RESID 16 (V): C 174.148 174.148 174.712 -0.564 RESID 16 (V): CA 60.141 60.141 62.202 -2.061 RESID 16 (V): CB 34.881 34.881 33.328 1.553 RESID 16 (V): H 8.976 8.976 7.692 1.284 RESID 17 (A): N 121.368 121.368 120.477 0.891 RESID 17 (A): HA 5.186 5.186 5.268 -0.082 RESID 17 (A): C 174.664 174.664 174.937 -0.273 RESID 17 (A): CA 51.098 51.098 49.848 1.250 RESID 17 (A): CB 22.853 22.853 22.453 0.400 RESID 17 (A): H 8.069 8.069 7.553 0.516 RESID 18 (M): N 116.475 116.475 120.445 -3.970 RESID 18 (M): HA 5.303 5.303 4.966 0.337 RESID 18 (M): C 174.413 174.413 174.090 0.323 RESID 18 (M): CA 53.607 53.607 54.506 -0.899 RESID 18 (M): CB 35.038 35.038 36.702 -1.663 RESID 18 (M): H 8.142 8.142 8.351 -0.208 RESID 19 (L): N 126.244 126.244 127.871 -1.627 RESID 19 (L): HA 5.268 5.268 4.929 0.339 RESID 19 (L): C 173.617 173.617 174.296 -0.679 RESID 19 (L): CA 52.851 52.851 53.898 -1.047 RESID 19 (L): CB 44.705 44.705 44.010 0.695 RESID 19 (L): H 9.369 9.369 9.129 0.240 RESID 20 (N): N 126.596 126.596 126.216 0.380 RESID 20 (N): HA 5.340 5.340 5.350 -0.010 RESID 20 (N): C 174.316 174.316 173.568 0.748 RESID 20 (N): CA 51.344 51.344 52.151 -0.807 RESID 20 (N): CB 40.972 40.972 41.907 -0.935 RESID 20 (N): H 10.032 10.032 9.425 0.607 RESID 21 (I): N 123.799 123.799 125.960 -2.161 RESID 21 (I): HA 4.829 4.829 4.837 -0.008 RESID 21 (I): C 174.409 174.409 174.743 -0.334 RESID 21 (I): CA 58.243 58.243 58.340 -0.097 RESID 21 (I): CB 37.477 37.477 38.826 -1.349 RESID 21 (I): H 8.614 8.614 9.397 -0.783 RESID 22 (P): HA 4.178 4.178 4.444 -0.266 RESID 22 (P): CA 65.629 65.629 65.395 0.234 RESID 22 (P): CB 31.806 31.806 31.916 -0.110 RESID 23 (K): N 118.170 118.170 119.936 -1.766 RESID 23 (K): HA 3.943 3.943 4.156 -0.213 RESID 23 (K): C 177.231 177.231 177.719 -0.488 RESID 23 (K): CA 58.643 58.643 58.764 -0.121 RESID 23 (K): CB 33.171 33.171 32.020 1.151 RESID 23 (K): H 9.365 9.365 8.219 1.146 RESID 24 (L): N 111.984 111.984 116.724 -4.740 RESID 24 (L): HA 4.319 4.319 4.498 -0.179 RESID 24 (L): C 175.562 175.562 175.899 -0.337 RESID 24 (L): CA 52.965 52.965 54.282 -1.317 RESID 24 (L): CB 42.473 42.473 41.202 1.271 RESID 24 (L): H 6.919 6.919 7.909 -0.990 RESID 25 (K): N 115.814 115.814 118.218 -2.404 RESID 25 (K): HA 3.849 3.849 3.973 -0.124 RESID 25 (K): C 175.297 175.297 175.566 -0.269 RESID 25 (K): CA 56.598 56.598 57.495 -0.897 RESID 25 (K): CB 28.918 28.918 29.820 -0.902 RESID 25 (K): H 7.912 7.912 7.400 0.512 RESID 26 (K): N 115.145 115.145 118.427 -3.282 RESID 26 (K): HA 4.559 4.559 4.523 0.036 RESID 26 (K): C 173.961 173.961 173.984 -0.023 RESID 26 (K): CA 53.788 53.788 54.626 -0.838 RESID 26 (K): CB 37.483 37.483 37.595 -0.112 RESID 26 (K): H 6.765 6.765 8.437 -1.672 RESID 27 (K): N 119.758 119.758 119.829 -0.071 RESID 27 (K): HA 5.452 5.452 5.289 0.163 RESID 27 (K): C 175.482 175.482 175.211 0.271 RESID 27 (K): CA 53.883 53.883 55.211 -1.328 RESID 27 (K): CB 35.855 35.855 35.897 -0.042 RESID 27 (K): H 7.885 7.885 8.014 -0.129 RESID 28 (F): N 119.077 119.077 121.445 -2.368 RESID 28 (F): HA 4.871 4.871 4.852 0.019 RESID 28 (F): C 175.477 175.477 174.552 0.925 RESID 28 (F): CA 56.100 56.100 56.671 -0.571 RESID 28 (F): CB 42.734 42.734 43.696 -0.961 RESID 28 (F): H 9.397 9.397 9.441 -0.044 RESID 29 (S): N 121.189 121.189 117.696 3.493 RESID 29 (S): HA 4.848 4.848 4.666 0.182 RESID 29 (S): C 172.010 172.010 173.477 -1.467 RESID 29 (S): CA 59.961 59.961 58.010 1.951 RESID 29 (S): CB 64.433 64.433 63.466 0.967 RESID 29 (S): H 9.010 9.010 8.762 0.248 RESID 30 (I): N 120.881 120.881 126.366 -5.485 RESID 30 (I): HA 4.942 4.942 4.407 0.535 RESID 30 (I): C 174.874 174.874 174.866 0.008 RESID 30 (I): CA 57.775 57.775 58.930 -1.155 RESID 30 (I): CB 38.001 38.001 37.440 0.561 RESID 30 (I): H 8.084 8.084 8.517 -0.433 RESID 31 (Y): N 127.573 127.573 126.251 1.322 RESID 31 (Y): HA 5.299 5.299 4.862 0.437 RESID 31 (Y): C 174.806 174.806 175.474 -0.668 RESID 31 (Y): CA 56.120 56.120 56.742 -0.622 RESID 31 (Y): CB 41.139 41.139 40.859 0.280 RESID 31 (Y): H 9.174 9.174 8.527 0.647 RESID 32 (W): N 121.993 121.993 124.641 -2.648 RESID 32 (W): HA 4.583 4.583 4.408 0.175 RESID 32 (W): C 175.194 175.194 176.090 -0.896 RESID 32 (W): CA 57.396 57.396 59.362 -1.966 RESID 32 (W): CB 29.670 29.670 30.665 -0.995 RESID 32 (W): H 9.007 9.007 9.091 -0.084 RESID 33 (G): N 120.470 120.470 112.953 7.517 RESID 33 (G): C 171.936 171.936 171.588 0.348 RESID 33 (G): CA 44.532 44.532 44.014 0.518 RESID 33 (G): H 7.758 7.758 7.189 0.569 RESID 34 (A): N 120.239 120.239 122.742 -2.503 RESID 34 (A): HA 4.447 4.447 4.472 -0.025 RESID 34 (A): C 176.174 176.174 176.022 0.152 RESID 34 (A): CA 49.913 49.913 51.672 -1.759 RESID 34 (A): CB 18.955 18.955 20.264 -1.309 RESID 34 (A): H 7.883 7.883 8.026 -0.143 RESID 35 (D): N 118.828 118.828 125.353 -6.525 RESID 35 (D): HA 4.450 4.450 4.654 -0.204 RESID 35 (D): C 175.990 175.990 176.478 -0.488 RESID 35 (D): CA 53.030 53.030 53.751 -0.721 RESID 35 (D): CB 41.508 41.508 41.476 0.032 RESID 35 (D): H 7.944 7.944 8.187 -0.243 RESID 36 (D): N 121.051 121.051 123.053 -2.002 RESID 36 (D): HA 4.335 4.335 4.202 0.133 RESID 36 (D): C 177.296 177.296 176.987 0.309 RESID 36 (D): CA 55.183 55.183 55.202 -0.019 RESID 36 (D): CB 39.837 39.837 40.374 -0.537 RESID 36 (D): H 8.509 8.509 8.453 0.056 RESID 37 (A): N 119.568 119.568 122.733 -3.165 RESID 37 (A): HA 4.060 4.060 4.155 -0.095 RESID 37 (A): C 179.598 179.598 178.371 1.227 RESID 37 (A): CA 53.967 53.967 53.843 0.124 RESID 37 (A): CB 18.009 18.009 18.706 -0.697 RESID 37 (A): H 8.169 8.169 8.242 -0.073 RESID 38 (T): HA 3.850 3.850 4.404 -0.554 RESID 38 (T): CA 68.437 68.437 61.100 7.337 RESID 38 (T): CB 72.916 72.916 70.258 2.658 RESID 38 (T): H 7.621 7.621 7.691 -0.070 RESID 42 (G): N 106.310 106.310 110.345 -4.035 RESID 42 (G): CA 46.480 46.480 45.210 1.270 RESID 43 (V): N 121.961 121.961 115.059 6.902 RESID 43 (V): HA 4.481 4.481 4.526 -0.045 RESID 43 (V): C 174.308 174.308 174.429 -0.121 RESID 43 (V): CA 61.079 61.079 60.619 0.460 RESID 43 (V): CB 32.911 32.911 32.750 0.161 RESID 43 (V): H 8.247 8.247 7.091 1.156 RESID 44 (G): N 114.325 114.325 112.156 2.169 RESID 44 (G): C 172.465 172.465 171.524 0.941 RESID 44 (G): CA 43.458 43.458 43.511 -0.053 RESID 44 (G): H 9.063 9.063 8.259 0.804 RESID 45 (M): N 125.031 125.031 121.269 3.762 RESID 45 (M): HA 4.742 4.742 5.131 -0.389 RESID 45 (M): C 173.873 173.873 174.020 -0.147 RESID 45 (M): CA 54.084 54.084 54.230 -0.146 RESID 45 (M): CB 34.548 34.548 36.412 -1.864 RESID 45 (M): H 8.966 8.966 8.864 0.102 RESID 46 (F): N 127.637 127.637 124.758 2.879 RESID 46 (F): HA 3.611 3.611 4.359 -0.748 RESID 46 (F): C 175.023 175.023 174.612 0.411 RESID 46 (F): CA 59.286 59.286 58.450 0.836 RESID 46 (F): CB 40.644 40.644 40.065 0.579 RESID 46 (F): H 8.790 8.790 8.514 0.276 RESID 47 (V): N 130.695 130.695 126.914 3.781 RESID 47 (V): HA 3.663 3.663 4.029 -0.366 RESID 47 (V): C 174.235 174.235 173.749 0.486 RESID 47 (V): CA 61.455 61.455 60.757 0.698 RESID 47 (V): CB 32.002 32.002 32.872 -0.870 RESID 47 (V): H 7.942 7.942 7.318 0.624 RESID 48 (S): N 120.391 120.391 122.090 -1.699 RESID 48 (S): HA 4.626 4.626 4.648 -0.022 RESID 48 (S): C 173.167 173.167 173.184 -0.017 RESID 48 (S): CA 57.384 57.384 56.938 0.446 RESID 48 (S): CB 65.720 65.720 66.073 -0.353 RESID 48 (S): H 7.971 7.971 7.792 0.179 RESID 49 (D): N 117.498 117.498 120.664 -3.166 RESID 49 (D): HA 4.603 4.603 4.591 0.012 RESID 49 (D): C 174.539 174.539 177.339 -2.800 RESID 49 (D): CA 55.222 55.222 56.782 -1.560 RESID 49 (D): CB 40.206 40.206 40.998 -0.792 RESID 49 (D): H 8.701 8.701 8.724 -0.023 RESID 50 (V): N 109.465 109.465 113.000 -3.535 RESID 50 (V): HA 4.455 4.455 4.130 0.325 RESID 50 (V): C 174.487 174.487 175.660 -1.173 RESID 50 (V): CA 60.840 60.840 64.061 -3.221 RESID 50 (V): CB 32.067 32.067 32.102 -0.035 RESID 50 (V): H 7.770 7.770 7.492 0.278 RESID 51 (T): N 110.572 110.572 109.878 0.694 RESID 51 (T): HA 5.293 5.293 4.628 0.665 RESID 51 (T): C 174.591 174.591 174.417 0.174 RESID 51 (T): CA 58.487 58.487 60.731 -2.244 RESID 51 (T): CB 71.674 71.674 70.641 1.033 RESID 51 (T): H 7.095 7.095 7.313 -0.218 RESID 52 (T): N 109.706 109.706 117.275 -7.569 RESID 52 (T): HA 4.988 4.988 4.928 0.060 RESID 52 (T): C 177.060 177.060 173.121 3.939 RESID 52 (T): CA 59.777 59.777 60.430 -0.653 RESID 52 (T): CB 72.911 72.911 71.492 1.419 RESID 52 (T): H 8.836 8.836 8.902 -0.066 RESID 53 (T): N 113.970 113.970 114.798 -0.828 RESID 53 (T): HA 4.601 4.601 4.773 -0.172 RESID 53 (T): C 176.085 176.085 172.950 3.135 RESID 53 (T): CA 60.920 60.920 58.245 2.675 RESID 53 (T): CB 67.192 67.192 69.882 -2.690 RESID 53 (T): H 8.857 8.857 8.227 0.630 RESID 54 (P): HA 4.023 4.023 4.454 -0.431 RESID 54 (P): CA 64.658 64.658 62.717 1.941 RESID 54 (P): CB 29.665 29.665 30.456 -0.791 RESID 55 (S): N 105.932 105.932 117.038 -11.106 RESID 55 (S): HA 4.448 4.448 4.287 0.161 RESID 55 (S): C 176.253 176.253 174.159 2.094 RESID 55 (S): CA 58.086 58.086 57.388 0.698 RESID 55 (S): CB 62.950 62.950 64.116 -1.166 RESID 55 (S): H 6.879 6.879 7.867 -0.988 RESID 56 (G): N 109.826 109.826 109.560 0.266 RESID 56 (G): C 175.832 175.832 174.003 1.829 RESID 56 (G): CA 45.213 45.213 45.631 -0.418 RESID 56 (G): H 7.733 7.733 7.327 0.406 RESID 57 (G): N 105.805 105.805 110.506 -4.701 RESID 57 (G): C 172.905 172.905 173.464 -0.559 RESID 57 (G): CA 46.480 46.480 45.537 0.943 RESID 57 (G): H 7.481 7.481 8.519 -1.038 RESID 58 (G): N 109.086 109.086 109.640 -0.554 RESID 58 (G): C 172.807 172.807 172.698 0.109 RESID 58 (G): CA 43.642 43.642 44.110 -0.468 RESID 58 (G): H 7.549 7.549 7.715 -0.166 RESID 59 (H): N 127.776 127.776 122.172 5.604 RESID 59 (H): HA 5.162 5.162 4.874 0.288 RESID 59 (H): C 174.930 174.930 174.311 0.619 RESID 59 (H): CA 52.820 52.820 55.566 -2.746 RESID 59 (H): CB 30.250 30.250 30.436 -0.186 RESID 59 (H): H 9.517 9.517 8.759 0.758 RESID 60 (T): N 127.768 127.768 124.989 2.779 RESID 60 (T): HA 4.870 4.870 5.062 -0.192 RESID 60 (T): C 171.847 171.847 172.939 -1.092 RESID 60 (T): CA 61.358 61.358 61.494 -0.136 RESID 60 (T): CB 69.821 69.821 70.579 -0.758 RESID 60 (T): H 9.769 9.769 9.260 0.509 RESID 61 (V): N 126.493 126.493 126.855 -0.362 RESID 61 (V): HA 4.641 4.641 4.908 -0.267 RESID 61 (V): C 173.794 173.794 174.450 -0.656 RESID 61 (V): CA 59.808 59.808 60.617 -0.810 RESID 61 (V): CB 33.334 33.334 34.199 -0.865 RESID 61 (V): H 8.534 8.534 8.819 -0.285 RESID 62 (L): N 126.342 126.342 128.040 -1.698 RESID 62 (L): HA 5.345 5.345 5.074 0.271 RESID 62 (L): C 175.554 175.554 175.263 0.291 RESID 62 (L): CA 51.143 51.143 53.168 -2.025 RESID 62 (L): CB 43.344 43.344 45.033 -1.689 RESID 62 (L): H 9.284 9.284 9.461 -0.177 RESID 63 (S): N 116.370 116.370 117.315 -0.945 RESID 63 (S): HA 5.328 5.328 5.536 -0.208 RESID 63 (S): C 174.576 174.576 173.634 0.942 RESID 63 (S): CA 54.893 54.893 56.411 -1.518 RESID 63 (S): CB 64.901 64.901 65.601 -0.700 RESID 63 (S): H 9.117 9.117 9.213 -0.096 RESID 64 (G): N 111.783 111.783 113.499 -1.716 RESID 64 (G): C 173.058 173.058 172.154 0.904 RESID 64 (G): CA 45.547 45.547 45.165 0.382 RESID 64 (G): H 8.723 8.723 8.882 -0.159 RESID 74 (G): C 173.703 173.703 175.342 -1.639 RESID 74 (G): CA 45.507 45.507 45.899 -0.392 RESID 75 (Q): N 116.093 116.093 119.541 -3.448 RESID 75 (Q): HA 4.229 4.229 4.065 0.164 RESID 75 (Q): C 177.319 177.319 176.652 0.667 RESID 75 (Q): CA 56.016 56.016 57.876 -1.860 RESID 75 (Q): CB 29.310 29.310 29.280 0.030 RESID 75 (Q): H 7.598 7.598 7.443 0.155 RESID 76 (L): N 117.894 117.894 118.850 -0.956 RESID 76 (L): HA 4.373 4.373 4.425 -0.052 RESID 76 (L): C 175.639 175.639 175.352 0.287 RESID 76 (L): CA 54.578 54.578 54.696 -0.118 RESID 76 (L): CB 41.720 41.720 40.444 1.276 RESID 76 (L): H 7.285 7.285 7.244 0.041 RESID 77 (K): N 122.287 122.287 120.343 1.944 RESID 77 (K): HA 4.545 4.545 4.395 0.150 RESID 77 (K): C 175.553 175.553 175.876 -0.323 RESID 77 (K): CA 53.336 53.336 55.778 -2.442 RESID 77 (K): CB 36.380 36.380 33.898 2.482 RESID 77 (K): H 9.513 9.513 7.606 1.907 RESID 78 (E): N 118.949 118.949 120.875 -1.926 RESID 78 (E): HA 3.523 3.523 4.378 -0.855 RESID 78 (E): C 177.053 177.053 176.771 0.282 RESID 78 (E): CA 59.205 59.205 57.973 1.232 RESID 78 (E): CB 28.284 28.284 29.756 -1.472 RESID 78 (E): H 8.900 8.900 8.905 -0.005 RESID 79 (K): N 114.843 114.843 116.209 -1.366 RESID 79 (K): HA 3.751 3.751 4.266 -0.515 RESID 79 (K): C 176.434 176.434 176.387 0.047 RESID 79 (K): CA 59.231 59.231 56.337 2.894 RESID 79 (K): CB 29.657 29.657 31.932 -2.275 RESID 79 (K): H 8.909 8.909 7.989 0.920 RESID 80 (D): N 119.664 119.664 119.837 -0.173 RESID 80 (D): HA 4.946 4.946 4.615 0.331 RESID 80 (D): C 175.886 175.886 174.646 1.240 RESID 80 (D): CA 55.661 55.661 54.589 1.072 RESID 80 (D): CB 41.782 41.782 42.439 -0.657 RESID 80 (D): H 8.052 8.052 7.504 0.548 RESID 81 (T): N 111.597 111.597 113.404 -1.807 RESID 81 (T): HA 5.321 5.321 4.983 0.338 RESID 81 (T): C 174.221 174.221 173.802 0.419 RESID 81 (T): CA 61.103 61.103 60.291 0.812 RESID 81 (T): CB 71.264 71.264 71.362 -0.098 RESID 81 (T): H 8.083 8.083 8.022 0.061 RESID 82 (L): N 120.358 120.358 127.433 -7.075 RESID 82 (L): HA 4.836 4.836 4.557 0.279 RESID 82 (L): C 174.850 174.850 175.668 -0.818 RESID 82 (L): CA 53.721 53.721 54.348 -0.627 RESID 82 (L): CB 45.655 45.655 43.166 2.489 RESID 82 (L): H 8.684 8.684 8.459 0.225 RESID 83 (V): N 121.834 121.834 124.282 -2.448 RESID 83 (V): HA 5.269 5.269 5.295 -0.026 RESID 83 (V): C 174.766 174.766 174.878 -0.112 RESID 83 (V): CA 61.157 61.157 61.294 -0.137 RESID 83 (V): CB 34.923 34.923 33.184 1.739 RESID 83 (V): H 8.670 8.670 9.239 -0.569 RESID 84 (L): N 129.811 129.811 128.918 0.893 RESID 84 (L): HA 5.647 5.647 5.373 0.274 RESID 84 (L): C 175.644 175.644 176.118 -0.474 RESID 84 (L): CA 53.160 53.160 53.358 -0.198 RESID 84 (L): CB 46.815 46.815 44.506 2.309 RESID 84 (L): H 10.025 10.025 9.626 0.399 RESID 85 (E): N 125.273 125.273 124.298 0.975 RESID 85 (E): HA 5.293 5.293 5.511 -0.218 RESID 85 (E): C 175.910 175.910 175.479 0.431 RESID 85 (E): CA 54.716 54.716 55.269 -0.553 RESID 85 (E): CB 30.904 30.904 31.644 -0.740 RESID 85 (E): H 9.117 9.117 8.893 0.224 RESID 86 (Y): N 125.299 125.299 126.858 -1.559 RESID 86 (Y): HA 4.825 4.825 4.800 0.025 RESID 86 (Y): C 174.077 174.077 174.868 -0.791 RESID 86 (Y): CA 57.516 57.516 57.725 -0.209 RESID 86 (Y): CB 41.720 41.720 43.006 -1.286 RESID 86 (Y): H 9.056 9.056 9.498 -0.442 RESID 87 (D): N 131.006 131.006 128.867 2.139 RESID 87 (D): HA 3.921 3.921 4.104 -0.183 RESID 87 (D): C 171.773 171.773 175.238 -3.465 RESID 87 (D): CA 54.613 54.613 55.184 -0.571 RESID 87 (D): CB 39.659 39.659 39.988 -0.329 RESID 87 (D): H 9.071 9.071 9.039 0.032 RESID 88 (N): N 109.843 109.843 111.151 -1.308 RESID 88 (N): HA 4.159 4.159 4.222 -0.063 RESID 88 (N): C 173.995 173.995 173.444 0.551 RESID 88 (N): CA 54.528 54.528 54.804 -0.276 RESID 88 (N): CB 37.383 37.383 38.158 -0.775 RESID 88 (N): H 8.613 8.613 8.765 -0.152 RESID 89 (K): N 119.021 119.021 117.929 1.092 RESID 89 (K): HA 4.714 4.714 4.836 -0.122 RESID 89 (K): C 174.644 174.644 175.477 -0.833 RESID 89 (K): CA 55.133 55.133 55.086 0.047 RESID 89 (K): CB 36.460 36.460 36.162 0.298 RESID 89 (K): H 7.903 7.903 8.216 -0.313 RESID 90 (T): N 117.141 117.141 118.624 -1.483 RESID 90 (T): HA 4.819 4.819 5.277 -0.458 RESID 90 (T): C 172.823 172.823 173.807 -0.984 RESID 90 (T): CA 61.745 61.745 61.677 0.068 RESID 90 (T): CB 69.709 69.709 70.070 -0.361 RESID 90 (T): H 8.451 8.451 9.123 -0.672 RESID 91 (Y): N 127.333 127.333 127.435 -0.102 RESID 91 (Y): HA 4.620 4.620 5.038 -0.418 RESID 91 (Y): C 174.313 174.313 175.766 -1.453 RESID 91 (Y): CA 56.764 56.764 56.294 0.470 RESID 91 (Y): CB 41.054 41.054 40.592 0.462 RESID 91 (Y): H 9.552 9.552 9.944 -0.392 RESID 92 (T): N 117.709 117.709 121.001 -3.292 RESID 92 (T): HA 4.941 4.941 4.752 0.189 RESID 92 (T): C 172.464 172.464 173.611 -1.147 RESID 92 (T): CA 61.320 61.320 61.673 -0.353 RESID 92 (T): CB 69.546 69.546 68.410 1.136 RESID 92 (T): H 8.705 8.705 9.444 -0.739 RESID 93 (Y): N 122.946 122.946 126.733 -3.787 RESID 93 (Y): HA 5.431 5.431 5.208 0.223 RESID 93 (Y): C 174.846 174.846 175.323 -0.477 RESID 93 (Y): CA 55.804 55.804 57.245 -1.441 RESID 93 (Y): CB 42.627 42.627 41.321 1.306 RESID 93 (Y): H 9.381 9.381 9.734 -0.353 RESID 94 (E): N 121.240 121.240 121.382 -0.142 RESID 94 (E): HA 4.901 4.901 4.990 -0.089 RESID 94 (E): C 177.060 177.060 175.860 1.200 RESID 94 (E): CA 54.073 54.073 53.989 0.084 RESID 94 (E): CB 33.787 33.787 33.863 -0.076 RESID 94 (E): H 9.100 9.100 9.260 -0.160 RESID 95 (I): N 128.525 128.525 127.619 0.906 RESID 95 (I): HA 3.737 3.737 4.090 -0.353 RESID 95 (I): C 176.261 176.261 176.697 -0.436 RESID 95 (I): CA 64.664 64.664 63.173 1.490 RESID 95 (I): CB 37.472 37.472 36.581 0.891 RESID 95 (I): H 9.293 9.293 8.494 0.799 RESID 96 (Q): N 127.221 127.221 128.923 -1.702 RESID 96 (Q): HA 4.831 4.831 4.342 0.489 RESID 96 (Q): C 174.674 174.674 176.171 -1.497 RESID 96 (Q): CA 54.632 54.632 57.907 -3.276 RESID 96 (Q): CB 31.165 31.165 30.015 1.151 RESID 96 (Q): H 10.106 10.106 8.671 1.435 RESID 97 (K): N 120.717 120.717 117.125 3.592 RESID 97 (K): HA 4.658 4.658 4.589 0.069 RESID 97 (K): C 173.200 173.200 173.893 -0.693 RESID 97 (K): CA 56.528 56.528 55.962 0.565 RESID 97 (K): CB 36.462 36.462 35.815 0.647 RESID 97 (K): H 7.958 7.958 7.581 0.377 RESID 98 (I): N 125.089 125.089 121.608 3.481 RESID 98 (I): HA 5.221 5.221 4.737 0.484 RESID 98 (I): C 175.821 175.821 175.708 0.113 RESID 98 (I): CA 60.078 60.078 58.691 1.387 RESID 98 (I): CB 42.082 42.082 38.824 3.259 RESID 98 (I): H 8.458 8.458 8.512 -0.054 RESID 99 (W): N 129.003 129.003 127.024 1.979 RESID 99 (W): HA 4.661 4.661 4.970 -0.309 RESID 99 (W): C 170.353 170.353 172.704 -2.351 RESID 99 (W): CA 56.388 56.388 55.935 0.453 RESID 99 (W): CB 31.158 31.158 30.407 0.751 RESID 99 (W): H 9.291 9.291 8.165 1.126 RESID 100 (I): N 117.739 117.739 120.175 -2.436 RESID 100 (I): HA 4.616 4.616 4.540 0.076 RESID 100 (I): C 176.258 176.258 175.277 0.981 RESID 100 (I): CA 58.973 58.973 60.040 -1.067 RESID 100 (I): CB 40.734 40.734 41.329 -0.595 RESID 100 (I): H 7.778 7.778 8.328 -0.550 RESID 101 (T): N 120.676 120.676 118.637 2.039 RESID 101 (T): HA 4.755 4.755 4.670 0.085 RESID 101 (T): C 172.069 172.069 172.587 -0.518 RESID 101 (T): CA 57.557 57.557 59.333 -1.776 RESID 101 (T): CB 70.656 70.656 70.642 0.014 RESID 101 (T): H 8.587 8.587 8.769 -0.182 RESID 102 (H): N 119.885 119.885 119.380 0.505 RESID 102 (H): HA 5.401 5.401 4.682 0.719 RESID 102 (H): C 176.781 176.781 176.771 0.010 RESID 102 (H): CA 54.482 54.482 58.151 -3.669 RESID 102 (H): CB 31.240 31.240 30.711 0.529 RESID 102 (H): H 8.194 8.194 8.575 -0.381 RESID 103 (A): N 121.632 121.632 122.705 -1.073 RESID 103 (A): HA 3.710 3.710 4.075 -0.365 RESID 103 (A): C 177.587 177.587 176.645 0.942 RESID 103 (A): CA 54.899 54.899 53.815 1.084 RESID 103 (A): CB 17.981 17.981 19.059 -1.079 RESID 103 (A): H 8.405 8.405 8.774 -0.369 RESID 104 (D): N 114.513 114.513 113.861 0.652 RESID 104 (D): HA 4.603 4.603 4.604 -0.001 RESID 104 (D): C 175.283 175.283 175.595 -0.312 RESID 104 (D): CA 53.070 53.070 52.485 0.585 RESID 104 (D): CB 40.034 40.034 40.395 -0.361 RESID 104 (D): H 8.314 8.314 8.016 0.298 RESID 105 (D): N 119.184 119.184 121.328 -2.144 RESID 105 (D): HA 4.170 4.170 4.691 -0.521 RESID 105 (D): C 177.674 177.674 176.870 0.804 RESID 105 (D): CA 54.268 54.268 53.547 0.721 RESID 105 (D): CB 39.846 39.846 41.350 -1.504 RESID 105 (D): H 7.043 7.043 7.481 -0.438 RESID 106 (R): N 127.998 127.998 127.368 0.630 RESID 106 (R): HA 4.368 4.368 4.107 0.261 RESID 106 (R): C 177.709 177.709 177.222 0.487 RESID 106 (R): CA 55.888 55.888 58.430 -2.542 RESID 106 (R): CB 29.264 29.264 29.745 -0.481 RESID 106 (R): H 8.921 8.921 8.133 0.788 RESID 107 (T): N 111.880 111.880 112.785 -0.905 RESID 107 (T): HA 4.139 4.139 4.012 0.127 RESID 107 (T): C 173.548 173.548 175.361 -1.813 RESID 107 (T): CA 62.350 62.350 65.079 -2.729 RESID 107 (T): CB 68.935 68.935 67.973 0.962 RESID 107 (T): H 8.857 8.857 8.402 0.455 RESID 108 (V): N 118.971 118.971 110.248 8.723 RESID 108 (V): HA 3.942 3.942 4.587 -0.645 RESID 108 (V): C 176.853 176.853 175.928 0.925 RESID 108 (V): CA 63.878 63.878 62.016 1.863 RESID 108 (V): CB 32.470 32.470 33.116 -0.646 RESID 108 (V): H 6.811 6.811 7.252 -0.441 RESID 109 (I): N 120.334 120.334 119.351 0.983 RESID 109 (I): HA 3.438 3.438 4.257 -0.819 RESID 109 (I): C 173.191 173.191 176.243 -3.052 RESID 109 (I): CA 60.963 60.963 60.419 0.545 RESID 109 (I): CB 33.933 33.933 37.646 -3.713 RESID 109 (I): H 8.053 8.053 8.106 -0.053 RESID 110 (I): N 118.981 118.981 117.251 1.730 RESID 110 (I): HA 4.542 4.542 4.506 0.036 RESID 110 (I): C 174.405 174.405 174.374 0.031 RESID 110 (I): CA 57.932 57.932 58.234 -0.302 RESID 110 (I): CB 42.146 42.146 38.961 3.185 RESID 110 (I): H 6.877 6.877 7.729 -0.852 RESID 111 (K): N 123.307 123.307 119.706 3.601 RESID 111 (K): HA 4.609 4.609 4.841 -0.232 RESID 111 (K): C 176.528 176.528 176.002 0.526 RESID 111 (K): CA 56.695 56.695 55.576 1.119 RESID 111 (K): CB 33.092 33.092 33.845 -0.753 RESID 111 (K): H 8.492 8.492 8.217 0.275 RESID 112 (K): N 121.425 121.425 122.095 -0.670 RESID 112 (K): HA 4.706 4.706 4.460 0.246 RESID 112 (K): C 175.996 175.996 175.652 0.344 RESID 112 (K): CA 53.271 53.271 55.056 -1.785 RESID 112 (K): CB 36.089 36.089 34.352 1.737 RESID 112 (K): H 8.351 8.351 8.687 -0.336 RESID 113 (E): N 119.533 119.533 119.497 0.036 RESID 113 (E): HA 4.372 4.372 4.445 -0.073 RESID 113 (E): C 174.477 174.477 175.538 -1.061 RESID 113 (E): CA 55.175 55.175 56.139 -0.964 RESID 113 (E): CB 29.097 29.097 30.596 -1.499 RESID 113 (E): H 8.815 8.815 8.621 0.194 RESID 114 (E): N 117.843 117.843 118.526 -0.683 RESID 114 (E): HA 4.701 4.701 4.656 0.045 RESID 114 (E): C 172.378 172.378 173.720 -1.342 RESID 114 (E): CA 52.633 52.633 53.270 -0.637 RESID 114 (E): CB 30.487 30.487 30.482 0.005 RESID 114 (E): H 7.426 7.426 7.697 -0.271 RESID 115 (P): HA 4.725 4.725 4.878 -0.153 RESID 115 (P): CA 62.352 62.352 62.909 -0.557 RESID 115 (P): CB 30.706 30.706 31.249 -0.543 RESID 116 (I): N 130.464 130.464 124.514 5.950 RESID 116 (I): HA 4.785 4.785 5.013 -0.228 RESID 116 (I): C 172.992 172.992 174.483 -1.491 RESID 116 (I): CA 56.976 56.976 58.757 -1.781 RESID 116 (I): CB 41.420 41.420 41.795 -0.375 RESID 116 (I): H 7.830 7.830 8.309 -0.479 RESID 117 (L): N 128.504 128.504 129.383 -0.879 RESID 117 (L): HA 5.307 5.307 5.183 0.124 RESID 117 (L): C 174.488 174.488 175.276 -0.788 RESID 117 (L): CA 52.062 52.062 53.284 -1.222 RESID 117 (L): CB 45.447 45.447 44.604 0.843 RESID 117 (L): H 8.838 8.838 8.869 -0.031 RESID 118 (T): N 125.436 125.436 123.708 1.728 RESID 118 (T): HA 5.417 5.417 5.053 0.364 RESID 118 (T): C 173.169 173.169 172.608 0.561 RESID 118 (T): CA 60.596 60.596 61.924 -1.328 RESID 118 (T): CB 68.558 68.558 70.581 -2.023 RESID 118 (T): H 8.938 8.938 9.132 -0.194 RESID 119 (L): N 128.310 128.310 129.534 -1.224 RESID 119 (L): HA 5.103 5.103 4.927 0.176 RESID 119 (L): C 174.404 174.404 174.921 -0.517 RESID 119 (L): CA 52.439 52.439 53.237 -0.798 RESID 119 (L): CB 44.373 44.373 45.040 -0.667 RESID 119 (L): H 9.280 9.280 8.832 0.448 RESID 120 (T): N 117.635 117.635 120.607 -2.972 RESID 120 (T): HA 5.590 5.590 5.638 -0.048 RESID 120 (T): C 172.735 172.735 174.313 -1.578 RESID 120 (T): CA 57.360 57.360 60.210 -2.850 RESID 120 (T): CB 70.136 70.136 70.232 -0.096 RESID 120 (T): H 8.640 8.640 9.209 -0.569 RESID 121 (T): N 116.149 116.149 118.480 -2.331 RESID 121 (T): HA 4.766 4.766 5.256 -0.490 RESID 121 (T): C 174.145 174.145 174.431 -0.286 RESID 121 (T): CA 59.550 59.550 60.142 -0.592 RESID 121 (T): CB 71.701 71.701 72.249 -0.548 RESID 121 (T): H 8.374 8.374 8.353 0.021 RESID 123 (Y): N 121.847 121.847 118.425 3.422 RESID 123 (Y): H 7.461 7.461 7.660 -0.199 RESID 125 (F): N 120.754 120.754 114.738 6.016 RESID 125 (F): HA 4.420 4.420 4.640 -0.220 RESID 125 (F): C 176.083 176.083 176.415 -0.332 RESID 125 (F): CA 58.918 58.918 60.244 -1.326 RESID 125 (F): CB 38.624 38.624 37.560 1.064 RESID 125 (F): H 7.334 7.334 8.465 -1.131 RESID 126 (D): N 114.938 114.938 118.055 -3.117 RESID 126 (D): HA 4.548 4.548 4.035 0.513 RESID 126 (D): C 175.285 175.285 176.194 -0.909 RESID 126 (D): CA 51.974 51.974 56.012 -4.038 RESID 126 (D): CB 39.454 39.454 40.164 -0.710 RESID 126 (D): H 8.179 8.179 7.256 0.923 RESID 127 (Y): N 121.170 121.170 117.706 3.464 RESID 127 (Y): HA 3.947 3.947 4.607 -0.660 RESID 127 (Y): C 175.022 175.022 174.677 0.345 RESID 127 (Y): CA 58.734 58.734 56.852 1.882 RESID 127 (Y): CB 39.330 39.330 40.101 -0.771 RESID 127 (Y): H 7.196 7.196 7.511 -0.315 RESID 128 (I): N 127.293 127.293 122.347 4.946 RESID 128 (I): HA 4.081 4.081 3.534 0.547 RESID 128 (I): C 174.579 174.579 175.220 -0.641 RESID 128 (I): CA 60.165 60.165 61.848 -1.683 RESID 128 (I): CB 37.120 37.120 34.902 2.218 RESID 128 (I): H 7.634 7.634 7.799 -0.165 RESID 129 (G): N 114.862 114.862 116.045 -1.183 RESID 129 (G): C 172.992 172.992 172.720 0.272 RESID 129 (G): CA 43.458 43.458 44.714 -1.256 RESID 129 (G): H 8.150 8.150 8.059 0.091 RESID 130 (D): N 122.165 122.165 121.845 0.320 RESID 130 (D): HA 4.639 4.639 4.846 -0.207 RESID 130 (D): C 174.579 174.579 174.348 0.231 RESID 130 (D): CA 53.344 53.344 52.834 0.510 RESID 130 (D): CB 39.979 39.979 42.028 -2.049 RESID 130 (D): H 8.541 8.541 8.531 0.010 RESID 131 (A): N 129.087 129.087 126.504 2.583 RESID 131 (A): HA 3.673 3.673 4.804 -1.131 RESID 131 (A): C 176.791 176.791 176.803 -0.012 RESID 131 (A): CA 50.186 50.186 49.147 1.039 RESID 131 (A): CB 17.692 17.692 18.926 -1.234 RESID 131 (A): H 8.280 8.280 8.474 -0.194 RESID 133 (D): N 117.477 117.477 115.667 1.810 RESID 133 (D): HA 5.512 5.512 4.766 0.746 RESID 133 (D): C 175.988 175.988 175.381 0.607 RESID 133 (D): CA 53.067 53.067 52.972 0.095 RESID 133 (D): CB 45.102 45.102 42.757 2.345 RESID 133 (D): H 7.355 7.355 7.921 -0.566 RESID 134 (R): N 120.986 120.986 121.116 -0.130 RESID 134 (R): HA 4.871 4.871 4.514 0.357 RESID 134 (R): C 172.288 172.288 175.561 -3.273 RESID 134 (R): CA 53.958 53.958 54.977 -1.018 RESID 134 (R): CB 33.787 33.787 32.195 1.592 RESID 134 (R): H 9.308 9.308 8.983 0.325 RESID 135 (Y): N 127.342 127.342 124.713 2.629 RESID 135 (Y): HA 4.037 4.037 4.273 -0.236 RESID 135 (Y): C 173.811 173.811 174.125 -0.314 RESID 135 (Y): CA 57.419 57.419 59.675 -2.256 RESID 135 (Y): CB 40.515 40.515 39.542 0.973 RESID 135 (Y): H 8.867 8.867 8.145 0.722 RESID 136 (I): N 128.458 128.458 126.569 1.889 RESID 136 (I): HA 4.133 4.133 4.735 -0.602 RESID 136 (I): C 173.610 173.610 174.159 -0.549 RESID 136 (I): CA 58.968 58.968 58.486 0.482 RESID 136 (I): CB 40.998 40.998 38.356 2.642 RESID 136 (I): H 8.569 8.569 8.140 0.429 RESID 137 (I): N 123.623 123.623 127.303 -3.680 RESID 137 (I): HA 4.330 4.330 4.172 0.158 RESID 137 (I): C 173.524 173.524 174.555 -1.031 RESID 137 (I): CA 59.873 59.873 58.702 1.171 RESID 137 (I): CB 40.767 40.767 37.011 3.756 RESID 137 (I): H 8.263 8.263 8.699 -0.436 RESID 138 (E): N 127.009 127.009 129.007 -1.998 RESID 138 (E): HA 5.219 5.219 4.943 0.276 RESID 138 (E): C 175.383 175.383 174.699 0.684 RESID 138 (E): CA 54.895 54.895 54.703 0.192 RESID 138 (E): CB 33.904 33.904 32.531 1.373 RESID 138 (E): H 9.166 9.166 7.907 1.259 RESID 139 (A): N 132.785 132.785 128.405 4.380 RESID 139 (A): HA 5.231 5.231 5.213 0.018 RESID 139 (A): C 173.789 173.789 175.284 -1.495 RESID 139 (A): CA 50.197 50.197 50.504 -0.307 RESID 139 (A): CB 24.262 24.262 23.447 0.815 RESID 139 (A): H 10.313 10.313 8.968 1.345 RESID 140 (K): N 120.672 120.672 122.242 -1.570 RESID 140 (K): HA 5.062 5.062 5.022 0.040 RESID 140 (K): C 175.807 175.807 175.343 0.464 RESID 140 (K): CA 54.250 54.250 53.536 0.714 RESID 140 (K): CB 34.937 34.937 36.418 -1.481 RESID 140 (K): H 8.507 8.507 8.718 -0.211 RESID 141 (L): N 126.557 126.557 128.964 -2.407 RESID 141 (L): HA 4.107 4.107 3.990 0.117 RESID 141 (L): C 177.236 177.236 176.102 1.134 RESID 141 (L): CA 56.169 56.169 54.868 1.301 RESID 141 (L): CB 42.408 42.408 41.299 1.109 RESID 141 (L): H 7.560 7.560 8.372 -0.812 RESID 142 (T): N 119.454 119.454 121.129 -1.675 RESID 142 (T): HA 4.522 4.522 4.471 0.051 RESID 142 (T): C 175.187 175.187 175.084 0.103 RESID 142 (T): CA 60.915 60.915 62.210 -1.295 RESID 142 (T): CB 69.490 69.490 70.629 -1.139 RESID 142 (T): H 9.562 9.562 8.856 0.706 RESID 143 (G): N 109.946 109.946 109.454 0.492 RESID 143 (G): C 170.713 170.713 172.183 -1.470 RESID 143 (G): CA 45.254 45.254 44.047 1.207 RESID 143 (G): H 7.513 7.513 7.811 -0.298 RESID 144 (S): N 112.778 112.778 116.046 -3.268 RESID 144 (S): HA 5.059 5.059 5.252 -0.193 RESID 144 (S): C 173.178 173.178 172.574 0.604 RESID 144 (S): CA 56.393 56.393 57.097 -0.704 RESID 144 (S): CB 65.587 65.587 66.260 -0.673 RESID 144 (S): H 7.877 7.877 7.876 0.001 RESID 145 (Y): N 119.351 119.351 121.147 -1.796 RESID 145 (Y): HA 4.755 4.755 4.715 0.040 RESID 145 (Y): C 174.580 174.580 174.531 0.049 RESID 145 (Y): CA 56.413 56.413 56.507 -0.094 RESID 145 (Y): CB 40.096 40.096 43.160 -3.064 RESID 145 (Y): H 8.374 8.374 9.127 -0.753 RESID 146 (S): N 117.533 117.533 117.162 0.371 RESID 146 (S): HA 4.564 4.564 4.591 -0.027 RESID 146 (S): CA 58.000 58.000 57.476 0.524 RESID 146 (S): CB 63.905 63.905 65.422 -1.517 RESID 146 (S): H 8.502 8.502 8.612 -0.110 N HA C CA CB H RESID 8 (T): 3.007 -0.192 -1.265 -1.863 -0.878 -0.353 RESID 9 (E): 4.158 -0.198 0.598 -1.356 0.178 -0.067 RESID 10 (H): -0.514 0.053 -1.370 -2.729 -2.300 -0.497 RESID 11 (K): -0.113 0.189 -0.223 -2.679 0.122 0.838 RESID 12 (E): 0.712 0.057 0.539 0.877 -0.710 0.413 RESID 13 (G): 1.070 ----- 0.176 -0.086 ----- 0.353 RESID 14 (E): 0.122 -0.317 0.851 1.530 -1.282 0.448 RESID 15 (K): -1.391 0.599 0.317 -0.320 0.360 -0.011 RESID 16 (V): -1.545 0.385 -0.564 -2.061 1.553 1.284 RESID 17 (A): 0.891 -0.082 -0.273 1.250 0.400 0.516 RESID 18 (M): -3.970 0.337 0.323 -0.899 -1.663 -0.208 RESID 19 (L): -1.627 0.339 -0.679 -1.047 0.695 0.240 RESID 20 (N): 0.380 -0.010 0.748 -0.807 -0.935 0.607 RESID 21 (I): -2.161 -0.008 -0.334 -0.097 -1.349 -0.783 RESID 22 (P): ----- -0.266 ----- 0.234 -0.110 ----- RESID 23 (K): -1.766 -0.213 -0.488 -0.121 1.151 1.146 RESID 24 (L): -4.740 -0.179 -0.337 -1.317 1.271 -0.990 RESID 25 (K): -2.404 -0.124 -0.269 -0.897 -0.902 0.512 RESID 26 (K): -3.282 0.036 -0.023 -0.838 -0.112 -1.672 RESID 27 (K): -0.071 0.163 0.271 -1.328 -0.042 -0.129 RESID 28 (F): -2.368 0.019 0.925 -0.571 -0.961 -0.044 RESID 29 (S): 3.493 0.182 -1.467 1.951 0.967 0.248 RESID 30 (I): -5.485 0.535 0.008 -1.155 0.561 -0.433 RESID 31 (Y): 1.322 0.437 -0.668 -0.622 0.280 0.647 RESID 32 (W): -2.648 0.175 -0.896 -1.966 -0.995 -0.084 RESID 33 (G): 7.517 ----- 0.348 0.518 ----- 0.569 RESID 34 (A): -2.503 -0.025 0.152 -1.759 -1.309 -0.143 RESID 35 (D): -6.525 -0.204 -0.488 -0.721 0.032 -0.243 RESID 36 (D): -2.002 0.133 0.309 -0.019 -0.537 0.056 RESID 37 (A): -3.165 -0.095 1.227 0.124 -0.697 -0.073 RESID 38 (T): ----- -0.554 ----- 7.337 2.658 -0.070 RESID 42 (G): -4.035 ----- ----- 1.270 ----- ----- RESID 43 (V): 6.902 -0.045 -0.121 0.460 0.161 1.156 RESID 44 (G): 2.169 ----- 0.941 -0.053 ----- 0.804 RESID 45 (M): 3.762 -0.389 -0.147 -0.146 -1.864 0.102 RESID 46 (F): 2.879 -0.748 0.411 0.836 0.579 0.276 RESID 47 (V): 3.781 -0.366 0.486 0.698 -0.870 0.624 RESID 48 (S): -1.699 -0.022 -0.017 0.446 -0.353 0.179 RESID 49 (D): -3.166 0.012 -2.800 -1.560 -0.792 -0.023 RESID 50 (V): -3.535 0.325 -1.173 -3.221 -0.035 0.278 RESID 51 (T): 0.694 0.665 0.174 -2.244 1.033 -0.218 RESID 52 (T): -7.569 0.060 3.939 -0.653 1.419 -0.066 RESID 53 (T): -0.828 -0.172 3.135 2.675 -2.690 0.630 RESID 54 (P): ----- -0.431 ----- 1.941 -0.791 ----- RESID 55 (S): -11.106 0.161 2.094 0.698 -1.166 -0.988 RESID 56 (G): 0.266 ----- 1.829 -0.418 ----- 0.406 RESID 57 (G): -4.701 ----- -0.559 0.943 ----- -1.038 RESID 58 (G): -0.554 ----- 0.109 -0.468 ----- -0.166 RESID 59 (H): 5.604 0.288 0.619 -2.746 -0.186 0.758 RESID 60 (T): 2.779 -0.192 -1.092 -0.136 -0.758 0.509 RESID 61 (V): -0.362 -0.267 -0.656 -0.810 -0.865 -0.285 RESID 62 (L): -1.698 0.271 0.291 -2.025 -1.689 -0.177 RESID 63 (S): -0.945 -0.208 0.942 -1.518 -0.700 -0.096 RESID 64 (G): -1.716 ----- 0.904 0.382 ----- -0.159 RESID 74 (G): ----- ----- -1.639 -0.392 ----- ----- RESID 75 (Q): -3.448 0.164 0.667 -1.860 0.030 0.155 RESID 76 (L): -0.956 -0.052 0.287 -0.118 1.276 0.041 RESID 77 (K): 1.944 0.150 -0.323 -2.442 2.482 1.907 RESID 78 (E): -1.926 -0.855 0.282 1.232 -1.472 -0.005 RESID 79 (K): -1.366 -0.515 0.047 2.894 -2.275 0.920 RESID 80 (D): -0.173 0.331 1.240 1.072 -0.657 0.548 RESID 81 (T): -1.807 0.338 0.419 0.812 -0.098 0.061 RESID 82 (L): -7.075 0.279 -0.818 -0.627 2.489 0.225 RESID 83 (V): -2.448 -0.026 -0.112 -0.137 1.739 -0.569 RESID 84 (L): 0.893 0.274 -0.474 -0.198 2.309 0.399 RESID 85 (E): 0.975 -0.218 0.431 -0.553 -0.740 0.224 RESID 86 (Y): -1.559 0.025 -0.791 -0.209 -1.286 -0.442 RESID 87 (D): 2.139 -0.183 -3.465 -0.571 -0.329 0.032 RESID 88 (N): -1.308 -0.063 0.551 -0.276 -0.775 -0.152 RESID 89 (K): 1.092 -0.122 -0.833 0.047 0.298 -0.313 RESID 90 (T): -1.483 -0.458 -0.984 0.068 -0.361 -0.672 RESID 91 (Y): -0.102 -0.418 -1.453 0.470 0.462 -0.392 RESID 92 (T): -3.292 0.189 -1.147 -0.353 1.136 -0.739 RESID 93 (Y): -3.787 0.223 -0.477 -1.441 1.306 -0.353 RESID 94 (E): -0.142 -0.089 1.200 0.084 -0.076 -0.160 RESID 95 (I): 0.906 -0.353 -0.436 1.490 0.891 0.799 RESID 96 (Q): -1.702 0.489 -1.497 -3.276 1.151 1.435 RESID 97 (K): 3.592 0.069 -0.693 0.565 0.647 0.377 RESID 98 (I): 3.481 0.484 0.113 1.387 3.259 -0.054 RESID 99 (W): 1.979 -0.309 -2.351 0.453 0.751 1.126 RESID 100 (I): -2.436 0.076 0.981 -1.067 -0.595 -0.550 RESID 101 (T): 2.039 0.085 -0.518 -1.776 0.014 -0.182 RESID 102 (H): 0.505 0.719 0.010 -3.669 0.529 -0.381 RESID 103 (A): -1.073 -0.365 0.942 1.084 -1.079 -0.369 RESID 104 (D): 0.652 -0.001 -0.312 0.585 -0.361 0.298 RESID 105 (D): -2.144 -0.521 0.804 0.721 -1.504 -0.438 RESID 106 (R): 0.630 0.261 0.487 -2.542 -0.481 0.788 RESID 107 (T): -0.905 0.127 -1.813 -2.729 0.962 0.455 RESID 108 (V): 8.723 -0.645 0.925 1.863 -0.646 -0.441 RESID 109 (I): 0.983 -0.819 -3.052 0.545 -3.713 -0.053 RESID 110 (I): 1.730 0.036 0.031 -0.302 3.185 -0.852 RESID 111 (K): 3.601 -0.232 0.526 1.119 -0.753 0.275 RESID 112 (K): -0.670 0.246 0.344 -1.785 1.737 -0.336 RESID 113 (E): 0.036 -0.073 -1.061 -0.964 -1.499 0.194 RESID 114 (E): -0.683 0.045 -1.342 -0.637 0.005 -0.271 RESID 115 (P): ----- -0.153 ----- -0.557 -0.543 ----- RESID 116 (I): 5.950 -0.228 -1.491 -1.781 -0.375 -0.479 RESID 117 (L): -0.879 0.124 -0.788 -1.222 0.843 -0.031 RESID 118 (T): 1.728 0.364 0.561 -1.328 -2.023 -0.194 RESID 119 (L): -1.224 0.176 -0.517 -0.798 -0.667 0.448 RESID 120 (T): -2.972 -0.048 -1.578 -2.850 -0.096 -0.569 RESID 121 (T): -2.331 -0.490 -0.286 -0.592 -0.548 0.021 RESID 123 (Y): 3.422 ----- ----- ----- ----- -0.199 RESID 125 (F): 6.016 -0.220 -0.332 -1.326 1.064 -1.131 RESID 126 (D): -3.117 0.513 -0.909 -4.038 -0.710 0.923 RESID 127 (Y): 3.464 -0.660 0.345 1.882 -0.771 -0.315 RESID 128 (I): 4.946 0.547 -0.641 -1.683 2.218 -0.165 RESID 129 (G): -1.183 ----- 0.272 -1.256 ----- 0.091 RESID 130 (D): 0.320 -0.207 0.231 0.510 -2.049 0.010 RESID 131 (A): 2.583 -1.131 -0.012 1.039 -1.234 -0.194 RESID 133 (D): 1.810 0.746 0.607 0.095 2.345 -0.566 RESID 134 (R): -0.130 0.357 -3.273 -1.018 1.592 0.325 RESID 135 (Y): 2.629 -0.236 -0.314 -2.256 0.973 0.722 RESID 136 (I): 1.889 -0.602 -0.549 0.482 2.642 0.429 RESID 137 (I): -3.680 0.158 -1.031 1.171 3.756 -0.436 RESID 138 (E): -1.998 0.276 0.684 0.192 1.373 1.259 RESID 139 (A): 4.380 0.018 -1.495 -0.307 0.815 1.345 RESID 140 (K): -1.570 0.040 0.464 0.714 -1.481 -0.211 RESID 141 (L): -2.407 0.117 1.134 1.301 1.109 -0.812 RESID 142 (T): -1.675 0.051 0.103 -1.295 -1.139 0.706 RESID 143 (G): 0.492 ----- -1.470 1.207 ----- -0.298 RESID 144 (S): -3.268 -0.193 0.604 -0.704 -0.673 0.001 RESID 145 (Y): -1.796 0.040 0.049 -0.094 -3.064 -0.753 RESID 146 (S): 0.371 -0.027 ----- 0.524 -1.517 -0.110 DATA CS_STAT_INFO N RMS: 3.110 ppm Count: 120 Average Difference: 0.241 +/- 3.113 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 134 Average Difference: 0.027 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 1.103 ppm Count: 117 Average Difference: 0.155 +/- 1.096 ppm DATA CS_STAT_INFO CA RMS: 1.544 ppm Count: 124 Average Difference: 0.353 +/- 1.509 ppm DATA CS_STAT_INFO CB RMS: 1.364 ppm Count: 113 Average Difference: 0.043 +/- 1.369 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 120 Average Difference: -0.055 +/- 0.586 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 7 (Q): N 122.485 122.485 122.764 -0.279 RESID 7 (Q): CA 55.218 55.218 56.578 -1.360 RESID 7 (Q): CB 28.842 28.842 30.128 -1.286 RESID 7 (Q): H 8.175 8.175 8.556 -0.381 RESID 8 (T): N 115.244 115.244 108.097 7.147 RESID 8 (T): HA 4.189 4.189 3.843 0.346 RESID 8 (T): C 173.961 173.961 174.034 -0.073 RESID 8 (T): CA 61.486 61.486 63.887 -2.401 RESID 8 (T): CB 69.316 69.316 67.693 1.623 RESID 8 (T): H 8.027 8.027 8.473 -0.446 RESID 9 (E): N 123.496 123.496 122.070 1.426 RESID 9 (E): HA 4.060 4.060 4.045 0.015 RESID 9 (E): C 175.555 175.555 175.780 -0.225 RESID 9 (E): CA 55.868 55.868 56.627 -0.759 RESID 9 (E): CB 29.611 29.611 30.256 -0.645 RESID 9 (E): H 8.225 8.225 7.967 0.258 RESID 10 (H): N 119.084 119.084 118.422 0.662 RESID 10 (H): HA 4.384 4.384 4.637 -0.253 RESID 10 (H): C 173.742 173.742 174.474 -0.732 RESID 10 (H): CA 53.932 53.932 55.446 -1.514 RESID 10 (H): CB 28.922 28.922 29.055 -0.133 RESID 10 (H): H 7.357 7.357 8.766 -1.409 RESID 11 (K): N 121.509 121.509 124.965 -3.456 RESID 11 (K): HA 4.469 4.469 4.731 -0.262 RESID 11 (K): C 176.210 176.210 175.808 0.402 RESID 11 (K): CA 54.245 54.245 55.151 -0.906 RESID 11 (K): CB 33.548 33.548 35.109 -1.561 RESID 11 (K): H 8.409 8.409 8.227 0.182 RESID 12 (E): N 123.025 123.025 124.538 -1.513 RESID 12 (E): HA 4.240 4.240 4.250 -0.010 RESID 12 (E): C 178.023 178.023 177.550 0.473 RESID 12 (E): CA 58.350 58.350 57.817 0.533 RESID 12 (E): CB 29.254 29.254 29.650 -0.396 RESID 12 (E): H 8.929 8.929 8.957 -0.028 RESID 13 (G): N 113.216 113.216 112.405 0.811 RESID 13 (G): C 174.141 174.141 174.057 0.084 RESID 13 (G): CA 45.243 45.243 45.196 0.048 RESID 13 (G): H 9.714 9.714 9.224 0.490 RESID 14 (E): N 120.782 120.782 120.407 0.375 RESID 14 (E): HA 4.472 4.472 4.721 -0.249 RESID 14 (E): C 176.436 176.436 175.563 0.873 RESID 14 (E): CA 55.641 55.641 54.588 1.053 RESID 14 (E): CB 30.989 30.989 32.461 -1.472 RESID 14 (E): H 8.289 8.289 7.791 0.498 RESID 15 (K): N 125.126 125.126 125.499 -0.373 RESID 15 (K): HA 4.100 4.100 3.148 0.952 RESID 15 (K): C 176.970 176.970 176.425 0.545 RESID 15 (K): CA 57.098 57.098 57.308 -0.210 RESID 15 (K): CB 31.680 31.680 31.674 0.006 RESID 15 (K): H 8.978 8.978 8.738 0.240 RESID 16 (V): N 119.214 119.214 120.315 -1.101 RESID 16 (V): HA 4.572 4.572 4.078 0.494 RESID 16 (V): C 174.148 174.148 174.449 -0.301 RESID 16 (V): CA 60.141 60.141 61.918 -1.777 RESID 16 (V): CB 34.881 34.881 33.426 1.455 RESID 16 (V): H 8.976 8.976 7.669 1.307 RESID 17 (A): N 121.368 121.368 120.320 1.048 RESID 17 (A): HA 5.186 5.186 5.118 0.068 RESID 17 (A): C 174.664 174.664 174.907 -0.243 RESID 17 (A): CA 51.098 51.098 49.606 1.492 RESID 17 (A): CB 22.853 22.853 22.433 0.420 RESID 17 (A): H 8.069 8.069 7.504 0.565 RESID 18 (M): N 116.475 116.475 119.792 -3.317 RESID 18 (M): HA 5.303 5.303 5.028 0.275 RESID 18 (M): C 174.413 174.413 174.076 0.337 RESID 18 (M): CA 53.607 53.607 54.511 -0.904 RESID 18 (M): CB 35.038 35.038 36.847 -1.809 RESID 18 (M): H 8.142 8.142 8.348 -0.206 RESID 19 (L): N 126.244 126.244 128.029 -1.785 RESID 19 (L): HA 5.268 5.268 5.130 0.138 RESID 19 (L): C 173.617 173.617 174.262 -0.645 RESID 19 (L): CA 52.851 52.851 53.781 -0.930 RESID 19 (L): CB 44.705 44.705 44.102 0.603 RESID 19 (L): H 9.369 9.369 9.263 0.106 RESID 20 (N): N 126.596 126.596 125.729 0.867 RESID 20 (N): HA 5.340 5.340 5.340 0.000 RESID 20 (N): C 174.316 174.316 173.957 0.359 RESID 20 (N): CA 51.344 51.344 51.994 -0.650 RESID 20 (N): CB 40.972 40.972 41.887 -0.915 RESID 20 (N): H 10.032 10.032 9.317 0.715 RESID 21 (I): N 123.799 123.799 125.247 -1.448 RESID 21 (I): HA 4.829 4.829 4.896 -0.067 RESID 21 (I): C 174.409 174.409 174.891 -0.482 RESID 21 (I): CA 58.243 58.243 58.176 0.067 RESID 21 (I): CB 37.477 37.477 38.671 -1.194 RESID 21 (I): H 8.614 8.614 9.292 -0.678 RESID 22 (P): HA 4.178 4.178 4.384 -0.206 RESID 22 (P): CA 65.629 65.629 65.407 0.222 RESID 22 (P): CB 31.806 31.806 31.999 -0.193 RESID 23 (K): N 118.170 118.170 120.556 -2.386 RESID 23 (K): HA 3.943 3.943 4.115 -0.172 RESID 23 (K): C 177.231 177.231 177.053 0.178 RESID 23 (K): CA 58.643 58.643 58.776 -0.133 RESID 23 (K): CB 33.171 33.171 32.213 0.958 RESID 23 (K): H 9.365 9.365 8.395 0.970 RESID 24 (L): N 111.984 111.984 116.743 -4.759 RESID 24 (L): HA 4.319 4.319 4.472 -0.153 RESID 24 (L): C 175.562 175.562 176.131 -0.569 RESID 24 (L): CA 52.965 52.965 54.270 -1.305 RESID 24 (L): CB 42.473 42.473 40.771 1.702 RESID 24 (L): H 6.919 6.919 7.940 -1.021 RESID 25 (K): N 115.814 115.814 117.983 -2.169 RESID 25 (K): HA 3.849 3.849 3.945 -0.096 RESID 25 (K): C 175.297 175.297 175.610 -0.313 RESID 25 (K): CA 56.598 56.598 57.502 -0.904 RESID 25 (K): CB 28.918 28.918 29.641 -0.723 RESID 25 (K): H 7.912 7.912 7.573 0.339 RESID 26 (K): N 115.145 115.145 118.386 -3.241 RESID 26 (K): HA 4.559 4.559 4.420 0.139 RESID 26 (K): C 173.961 173.961 173.887 0.074 RESID 26 (K): CA 53.788 53.788 54.356 -0.568 RESID 26 (K): CB 37.483 37.483 37.299 0.184 RESID 26 (K): H 6.765 6.765 8.204 -1.439 RESID 27 (K): N 119.758 119.758 118.833 0.925 RESID 27 (K): HA 5.452 5.452 5.242 0.210 RESID 27 (K): C 175.482 175.482 174.885 0.597 RESID 27 (K): CA 53.883 53.883 54.657 -0.774 RESID 27 (K): CB 35.855 35.855 36.070 -0.215 RESID 27 (K): H 7.885 7.885 7.759 0.126 RESID 28 (F): N 119.077 119.077 119.332 -0.255 RESID 28 (F): HA 4.871 4.871 4.808 0.063 RESID 28 (F): C 175.477 175.477 174.099 1.378 RESID 28 (F): CA 56.100 56.100 57.328 -1.228 RESID 28 (F): CB 42.734 42.734 44.143 -1.409 RESID 28 (F): H 9.397 9.397 9.111 0.286 RESID 29 (S): N 121.189 121.189 117.414 3.775 RESID 29 (S): HA 4.848 4.848 4.694 0.154 RESID 29 (S): C 172.010 172.010 173.376 -1.366 RESID 29 (S): CA 59.961 59.961 57.994 1.967 RESID 29 (S): CB 64.433 64.433 64.074 0.359 RESID 29 (S): H 9.010 9.010 8.736 0.274 RESID 30 (I): N 120.881 120.881 127.037 -6.156 RESID 30 (I): HA 4.942 4.942 4.431 0.511 RESID 30 (I): C 174.874 174.874 174.869 0.005 RESID 30 (I): CA 57.775 57.775 60.401 -2.626 RESID 30 (I): CB 38.001 38.001 38.877 -0.876 RESID 30 (I): H 8.084 8.084 8.629 -0.545 RESID 31 (Y): N 127.573 127.573 126.904 0.669 RESID 31 (Y): HA 5.299 5.299 4.871 0.428 RESID 31 (Y): C 174.806 174.806 175.863 -1.057 RESID 31 (Y): CA 56.120 56.120 56.943 -0.823 RESID 31 (Y): CB 41.139 41.139 40.439 0.700 RESID 31 (Y): H 9.174 9.174 8.520 0.654 RESID 32 (W): N 121.993 121.993 124.635 -2.642 RESID 32 (W): HA 4.583 4.583 4.409 0.174 RESID 32 (W): C 175.194 175.194 175.578 -0.384 RESID 32 (W): CA 57.396 57.396 59.493 -2.097 RESID 32 (W): CB 29.670 29.670 30.570 -0.900 RESID 32 (W): H 9.007 9.007 8.866 0.141 RESID 33 (G): N 120.470 120.470 112.858 7.612 RESID 33 (G): C 171.936 171.936 171.377 0.559 RESID 33 (G): CA 44.532 44.532 44.102 0.430 RESID 33 (G): H 7.758 7.758 7.577 0.181 RESID 34 (A): N 120.239 120.239 123.332 -3.093 RESID 34 (A): HA 4.447 4.447 4.505 -0.058 RESID 34 (A): C 176.174 176.174 175.960 0.214 RESID 34 (A): CA 49.913 49.913 51.092 -1.179 RESID 34 (A): CB 18.955 18.955 20.161 -1.206 RESID 34 (A): H 7.883 7.883 7.925 -0.042 RESID 35 (D): N 118.828 118.828 123.443 -4.615 RESID 35 (D): HA 4.450 4.450 4.612 -0.162 RESID 35 (D): C 175.990 175.990 176.230 -0.240 RESID 35 (D): CA 53.030 53.030 53.663 -0.633 RESID 35 (D): CB 41.508 41.508 41.724 -0.216 RESID 35 (D): H 7.944 7.944 7.993 -0.049 RESID 36 (D): N 121.051 121.051 124.741 -3.690 RESID 36 (D): HA 4.335 4.335 4.228 0.107 RESID 36 (D): C 177.296 177.296 177.318 -0.022 RESID 36 (D): CA 55.183 55.183 55.819 -0.637 RESID 36 (D): CB 39.837 39.837 40.904 -1.067 RESID 36 (D): H 8.509 8.509 8.641 -0.132 RESID 37 (A): N 119.568 119.568 122.768 -3.200 RESID 37 (A): HA 4.060 4.060 4.145 -0.085 RESID 37 (A): C 179.598 179.598 178.441 1.157 RESID 37 (A): CA 53.967 53.967 54.529 -0.562 RESID 37 (A): CB 18.009 18.009 18.326 -0.317 RESID 37 (A): H 8.169 8.169 8.169 -0.000 RESID 38 (T): HA 3.850 3.850 4.217 -0.367 RESID 38 (T): CA 68.437 68.437 61.649 6.788 RESID 38 (T): CB 72.916 72.916 68.511 4.405 RESID 38 (T): H 7.621 7.621 7.984 -0.362 RESID 42 (G): N 106.310 106.310 108.288 -1.978 RESID 42 (G): CA 46.480 46.480 44.978 1.502 RESID 43 (V): N 121.961 121.961 117.520 4.441 RESID 43 (V): HA 4.481 4.481 5.098 -0.617 RESID 43 (V): C 174.308 174.308 174.438 -0.130 RESID 43 (V): CA 61.079 61.079 59.153 1.927 RESID 43 (V): CB 32.911 32.911 33.474 -0.562 RESID 43 (V): H 8.247 8.247 7.675 0.572 RESID 44 (G): N 114.325 114.325 112.256 2.069 RESID 44 (G): C 172.465 172.465 171.587 0.878 RESID 44 (G): CA 43.458 43.458 43.873 -0.415 RESID 44 (G): H 9.063 9.063 8.307 0.756 RESID 45 (M): N 125.031 125.031 121.451 3.580 RESID 45 (M): HA 4.742 4.742 5.008 -0.266 RESID 45 (M): C 173.873 173.873 174.736 -0.863 RESID 45 (M): CA 54.084 54.084 54.503 -0.419 RESID 45 (M): CB 34.548 34.548 35.429 -0.881 RESID 45 (M): H 8.966 8.966 8.975 -0.009 RESID 46 (F): N 127.637 127.637 126.827 0.810 RESID 46 (F): HA 3.611 3.611 4.320 -0.709 RESID 46 (F): C 175.023 175.023 174.321 0.702 RESID 46 (F): CA 59.286 59.286 59.296 -0.010 RESID 46 (F): CB 40.644 40.644 40.054 0.590 RESID 46 (F): H 8.790 8.790 8.670 0.120 RESID 47 (V): N 130.695 130.695 126.877 3.818 RESID 47 (V): HA 3.663 3.663 4.177 -0.514 RESID 47 (V): C 174.235 174.235 173.699 0.536 RESID 47 (V): CA 61.455 61.455 60.848 0.607 RESID 47 (V): CB 32.002 32.002 32.729 -0.727 RESID 47 (V): H 7.942 7.942 7.576 0.366 RESID 48 (S): N 120.391 120.391 122.083 -1.692 RESID 48 (S): HA 4.626 4.626 4.728 -0.102 RESID 48 (S): C 173.167 173.167 172.873 0.294 RESID 48 (S): CA 57.384 57.384 57.675 -0.291 RESID 48 (S): CB 65.720 65.720 66.071 -0.351 RESID 48 (S): H 7.971 7.971 8.894 -0.923 RESID 49 (D): N 117.498 117.498 121.521 -4.023 RESID 49 (D): HA 4.603 4.603 4.554 0.049 RESID 49 (D): C 174.539 174.539 177.494 -2.955 RESID 49 (D): CA 55.222 55.222 56.249 -1.028 RESID 49 (D): CB 40.206 40.206 41.200 -0.994 RESID 49 (D): H 8.701 8.701 8.798 -0.097 RESID 50 (V): N 109.465 109.465 112.425 -2.960 RESID 50 (V): HA 4.455 4.455 4.232 0.223 RESID 50 (V): C 174.487 174.487 176.183 -1.696 RESID 50 (V): CA 60.840 60.840 63.693 -2.853 RESID 50 (V): CB 32.067 32.067 31.583 0.484 RESID 50 (V): H 7.770 7.770 8.151 -0.381 RESID 51 (T): N 110.572 110.572 112.882 -2.310 RESID 51 (T): HA 5.293 5.293 4.739 0.554 RESID 51 (T): C 174.591 174.591 175.039 -0.448 RESID 51 (T): CA 58.487 58.487 61.471 -2.984 RESID 51 (T): CB 71.674 71.674 70.161 1.513 RESID 51 (T): H 7.095 7.095 7.553 -0.458 RESID 52 (T): N 109.706 109.706 116.176 -6.470 RESID 52 (T): HA 4.988 4.988 4.785 0.203 RESID 52 (T): C 177.060 177.060 172.982 4.078 RESID 52 (T): CA 59.777 59.777 60.779 -1.002 RESID 52 (T): CB 72.911 72.911 70.940 1.971 RESID 52 (T): H 8.836 8.836 9.130 -0.294 RESID 53 (T): N 113.970 113.970 115.613 -1.643 RESID 53 (T): HA 4.601 4.601 4.778 -0.177 RESID 53 (T): C 176.085 176.085 173.072 3.013 RESID 53 (T): CA 60.920 60.920 59.114 1.806 RESID 53 (T): CB 67.192 67.192 69.416 -2.224 RESID 53 (T): H 8.857 8.857 8.358 0.499 RESID 54 (P): HA 4.023 4.023 4.549 -0.526 RESID 54 (P): CA 64.658 64.658 62.857 1.801 RESID 54 (P): CB 29.665 29.665 30.577 -0.912 RESID 55 (S): N 105.932 105.932 116.447 -10.515 RESID 55 (S): HA 4.448 4.448 4.383 0.065 RESID 55 (S): C 176.253 176.253 173.826 2.427 RESID 55 (S): CA 58.086 58.086 57.696 0.390 RESID 55 (S): CB 62.950 62.950 64.800 -1.850 RESID 55 (S): H 6.879 6.879 7.994 -1.115 RESID 56 (G): N 109.826 109.826 108.776 1.050 RESID 56 (G): C 175.832 175.832 174.072 1.760 RESID 56 (G): CA 45.213 45.213 45.497 -0.284 RESID 56 (G): H 7.733 7.733 7.501 0.232 RESID 57 (G): N 105.805 105.805 110.531 -4.726 RESID 57 (G): C 172.905 172.905 173.513 -0.608 RESID 57 (G): CA 46.480 46.480 45.616 0.864 RESID 57 (G): H 7.481 7.481 8.632 -1.151 RESID 58 (G): N 109.086 109.086 109.359 -0.273 RESID 58 (G): C 172.807 172.807 172.371 0.436 RESID 58 (G): CA 43.642 43.642 44.330 -0.688 RESID 58 (G): H 7.549 7.549 7.903 -0.354 RESID 59 (H): N 127.776 127.776 121.948 5.828 RESID 59 (H): HA 5.162 5.162 4.781 0.381 RESID 59 (H): C 174.930 174.930 174.419 0.511 RESID 59 (H): CA 52.820 52.820 54.854 -2.034 RESID 59 (H): CB 30.250 30.250 30.105 0.145 RESID 59 (H): H 9.517 9.517 8.791 0.726 RESID 60 (T): N 127.768 127.768 125.926 1.842 RESID 60 (T): HA 4.870 4.870 5.094 -0.224 RESID 60 (T): C 171.847 171.847 173.011 -1.164 RESID 60 (T): CA 61.358 61.358 61.781 -0.423 RESID 60 (T): CB 69.821 69.821 69.823 -0.002 RESID 60 (T): H 9.769 9.769 9.132 0.637 RESID 61 (V): N 126.493 126.493 127.303 -0.810 RESID 61 (V): HA 4.641 4.641 4.790 -0.149 RESID 61 (V): C 173.794 173.794 174.313 -0.519 RESID 61 (V): CA 59.808 59.808 60.855 -1.047 RESID 61 (V): CB 33.334 33.334 33.539 -0.205 RESID 61 (V): H 8.534 8.534 8.834 -0.300 RESID 62 (L): N 126.342 126.342 128.797 -2.455 RESID 62 (L): HA 5.345 5.345 4.992 0.353 RESID 62 (L): C 175.554 175.554 175.706 -0.152 RESID 62 (L): CA 51.143 51.143 52.869 -1.726 RESID 62 (L): CB 43.344 43.344 45.054 -1.710 RESID 62 (L): H 9.284 9.284 9.539 -0.255 RESID 63 (S): N 116.370 116.370 115.579 0.791 RESID 63 (S): HA 5.328 5.328 5.488 -0.160 RESID 63 (S): C 174.576 174.576 173.715 0.861 RESID 63 (S): CA 54.893 54.893 56.498 -1.605 RESID 63 (S): CB 64.901 64.901 66.532 -1.631 RESID 63 (S): H 9.117 9.117 8.665 0.452 RESID 64 (G): N 111.783 111.783 107.806 3.977 RESID 64 (G): C 173.058 173.058 171.995 1.063 RESID 64 (G): CA 45.547 45.547 44.609 0.938 RESID 64 (G): H 8.723 8.723 8.323 0.400 RESID 74 (G): C 173.703 173.703 175.508 -1.805 RESID 74 (G): CA 45.507 45.507 45.884 -0.377 RESID 75 (Q): N 116.093 116.093 120.089 -3.996 RESID 75 (Q): HA 4.229 4.229 4.160 0.069 RESID 75 (Q): C 177.319 177.319 176.960 0.359 RESID 75 (Q): CA 56.016 56.016 58.313 -2.297 RESID 75 (Q): CB 29.310 29.310 29.440 -0.130 RESID 75 (Q): H 7.598 7.598 7.562 0.036 RESID 76 (L): N 117.894 117.894 120.729 -2.835 RESID 76 (L): HA 4.373 4.373 4.401 -0.028 RESID 76 (L): C 175.639 175.639 175.423 0.216 RESID 76 (L): CA 54.578 54.578 54.893 -0.315 RESID 76 (L): CB 41.720 41.720 40.040 1.680 RESID 76 (L): H 7.285 7.285 7.945 -0.660 RESID 77 (K): N 122.287 122.287 120.675 1.612 RESID 77 (K): HA 4.545 4.545 4.476 0.069 RESID 77 (K): C 175.553 175.553 175.639 -0.086 RESID 77 (K): CA 53.336 53.336 55.789 -2.453 RESID 77 (K): CB 36.380 36.380 34.228 2.152 RESID 77 (K): H 9.513 9.513 7.592 1.921 RESID 78 (E): N 118.949 118.949 119.986 -1.037 RESID 78 (E): HA 3.523 3.523 4.417 -0.894 RESID 78 (E): C 177.053 177.053 176.678 0.375 RESID 78 (E): CA 59.205 59.205 57.830 1.375 RESID 78 (E): CB 28.284 28.284 29.797 -1.513 RESID 78 (E): H 8.900 8.900 8.908 -0.008 RESID 79 (K): N 114.843 114.843 116.535 -1.692 RESID 79 (K): HA 3.751 3.751 4.291 -0.540 RESID 79 (K): C 176.434 176.434 176.443 -0.009 RESID 79 (K): CA 59.231 59.231 56.226 3.005 RESID 79 (K): CB 29.657 29.657 32.004 -2.347 RESID 79 (K): H 8.909 8.909 8.046 0.863 RESID 80 (D): N 119.664 119.664 120.203 -0.539 RESID 80 (D): HA 4.946 4.946 4.686 0.260 RESID 80 (D): C 175.886 175.886 174.845 1.041 RESID 80 (D): CA 55.661 55.661 54.692 0.969 RESID 80 (D): CB 41.782 41.782 42.502 -0.720 RESID 80 (D): H 8.052 8.052 7.460 0.592 RESID 81 (T): N 111.597 111.597 115.366 -3.769 RESID 81 (T): HA 5.321 5.321 4.862 0.459 RESID 81 (T): C 174.221 174.221 173.636 0.585 RESID 81 (T): CA 61.103 61.103 61.461 -0.358 RESID 81 (T): CB 71.264 71.264 70.983 0.281 RESID 81 (T): H 8.083 8.083 8.276 -0.193 RESID 82 (L): N 120.358 120.358 126.661 -6.303 RESID 82 (L): HA 4.836 4.836 4.728 0.108 RESID 82 (L): C 174.850 174.850 175.619 -0.769 RESID 82 (L): CA 53.721 53.721 54.097 -0.376 RESID 82 (L): CB 45.655 45.655 43.438 2.217 RESID 82 (L): H 8.684 8.684 9.052 -0.368 RESID 83 (V): N 121.834 121.834 122.464 -0.630 RESID 83 (V): HA 5.269 5.269 5.403 -0.134 RESID 83 (V): C 174.766 174.766 175.026 -0.260 RESID 83 (V): CA 61.157 61.157 60.415 0.742 RESID 83 (V): CB 34.923 34.923 33.362 1.561 RESID 83 (V): H 8.670 8.670 8.997 -0.327 RESID 84 (L): N 129.811 129.811 128.365 1.446 RESID 84 (L): HA 5.647 5.647 5.366 0.281 RESID 84 (L): C 175.644 175.644 176.090 -0.446 RESID 84 (L): CA 53.160 53.160 53.185 -0.026 RESID 84 (L): CB 46.815 46.815 44.385 2.430 RESID 84 (L): H 10.025 10.025 9.473 0.552 RESID 85 (E): N 125.273 125.273 124.194 1.079 RESID 85 (E): HA 5.293 5.293 5.445 -0.152 RESID 85 (E): C 175.910 175.910 175.357 0.553 RESID 85 (E): CA 54.716 54.716 55.573 -0.857 RESID 85 (E): CB 30.904 30.904 31.979 -1.075 RESID 85 (E): H 9.117 9.117 8.943 0.174 RESID 86 (Y): N 125.299 125.299 126.699 -1.400 RESID 86 (Y): HA 4.825 4.825 4.771 0.054 RESID 86 (Y): C 174.077 174.077 174.747 -0.670 RESID 86 (Y): CA 57.516 57.516 57.786 -0.270 RESID 86 (Y): CB 41.720 41.720 42.642 -0.922 RESID 86 (Y): H 9.056 9.056 9.445 -0.389 RESID 87 (D): N 131.006 131.006 128.921 2.085 RESID 87 (D): HA 3.921 3.921 4.317 -0.396 RESID 87 (D): C 171.773 171.773 175.366 -3.593 RESID 87 (D): CA 54.613 54.613 55.350 -0.737 RESID 87 (D): CB 39.659 39.659 39.887 -0.228 RESID 87 (D): H 9.071 9.071 9.423 -0.352 RESID 88 (N): N 109.843 109.843 110.613 -0.770 RESID 88 (N): HA 4.159 4.159 4.322 -0.163 RESID 88 (N): C 173.995 173.995 174.086 -0.091 RESID 88 (N): CA 54.528 54.528 54.734 -0.207 RESID 88 (N): CB 37.383 37.383 37.927 -0.544 RESID 88 (N): H 8.613 8.613 8.876 -0.263 RESID 89 (K): N 119.021 119.021 117.928 1.093 RESID 89 (K): HA 4.714 4.714 5.055 -0.341 RESID 89 (K): C 174.644 174.644 175.477 -0.833 RESID 89 (K): CA 55.133 55.133 55.560 -0.427 RESID 89 (K): CB 36.460 36.460 36.862 -0.402 RESID 89 (K): H 7.903 7.903 7.840 0.063 RESID 90 (T): N 117.141 117.141 120.092 -2.951 RESID 90 (T): HA 4.819 4.819 5.323 -0.504 RESID 90 (T): C 172.823 172.823 173.959 -1.136 RESID 90 (T): CA 61.745 61.745 62.148 -0.403 RESID 90 (T): CB 69.709 69.709 70.046 -0.337 RESID 90 (T): H 8.451 8.451 9.006 -0.555 RESID 91 (Y): N 127.333 127.333 127.574 -0.241 RESID 91 (Y): HA 4.620 4.620 5.036 -0.416 RESID 91 (Y): C 174.313 174.313 175.933 -1.620 RESID 91 (Y): CA 56.764 56.764 56.792 -0.028 RESID 91 (Y): CB 41.054 41.054 40.766 0.288 RESID 91 (Y): H 9.552 9.552 9.940 -0.388 RESID 92 (T): N 117.709 117.709 118.779 -1.070 RESID 92 (T): HA 4.941 4.941 4.718 0.223 RESID 92 (T): C 172.464 172.464 173.507 -1.043 RESID 92 (T): CA 61.320 61.320 61.708 -0.388 RESID 92 (T): CB 69.546 69.546 68.893 0.653 RESID 92 (T): H 8.705 8.705 9.312 -0.607 RESID 93 (Y): N 122.946 122.946 126.506 -3.560 RESID 93 (Y): HA 5.431 5.431 5.679 -0.248 RESID 93 (Y): C 174.846 174.846 175.404 -0.558 RESID 93 (Y): CA 55.804 55.804 56.466 -0.662 RESID 93 (Y): CB 42.627 42.627 42.445 0.182 RESID 93 (Y): H 9.381 9.381 9.664 -0.283 RESID 94 (E): N 121.240 121.240 119.882 1.358 RESID 94 (E): HA 4.901 4.901 5.062 -0.161 RESID 94 (E): C 177.060 177.060 175.665 1.395 RESID 94 (E): CA 54.073 54.073 54.000 0.073 RESID 94 (E): CB 33.787 33.787 33.826 -0.039 RESID 94 (E): H 9.100 9.100 9.317 -0.217 RESID 95 (I): N 128.525 128.525 123.770 4.755 RESID 95 (I): HA 3.737 3.737 4.152 -0.415 RESID 95 (I): C 176.261 176.261 176.736 -0.475 RESID 95 (I): CA 64.664 64.664 62.194 2.470 RESID 95 (I): CB 37.472 37.472 36.234 1.238 RESID 95 (I): H 9.293 9.293 8.379 0.914 RESID 96 (Q): N 127.221 127.221 128.733 -1.512 RESID 96 (Q): HA 4.831 4.831 4.474 0.357 RESID 96 (Q): C 174.674 174.674 175.729 -1.055 RESID 96 (Q): CA 54.632 54.632 56.676 -2.044 RESID 96 (Q): CB 31.165 31.165 30.251 0.914 RESID 96 (Q): H 10.106 10.106 8.552 1.554 RESID 97 (K): N 120.717 120.717 118.336 2.381 RESID 97 (K): HA 4.658 4.658 4.581 0.077 RESID 97 (K): C 173.200 173.200 174.227 -1.027 RESID 97 (K): CA 56.528 56.528 55.606 0.922 RESID 97 (K): CB 36.462 36.462 35.031 1.431 RESID 97 (K): H 7.958 7.958 7.694 0.264 RESID 98 (I): N 125.089 125.089 123.254 1.835 RESID 98 (I): HA 5.221 5.221 4.526 0.695 RESID 98 (I): C 175.821 175.821 175.792 0.029 RESID 98 (I): CA 60.078 60.078 58.487 1.591 RESID 98 (I): CB 42.082 42.082 38.804 3.277 RESID 98 (I): H 8.458 8.458 8.512 -0.054 RESID 99 (W): N 129.003 129.003 126.200 2.803 RESID 99 (W): HA 4.661 4.661 4.907 -0.246 RESID 99 (W): C 170.353 170.353 172.696 -2.343 RESID 99 (W): CA 56.388 56.388 56.097 0.291 RESID 99 (W): CB 31.158 31.158 30.462 0.696 RESID 99 (W): H 9.291 9.291 8.093 1.198 RESID 100 (I): N 117.739 117.739 119.962 -2.223 RESID 100 (I): HA 4.616 4.616 4.732 -0.116 RESID 100 (I): C 176.258 176.258 175.411 0.847 RESID 100 (I): CA 58.973 58.973 60.197 -1.224 RESID 100 (I): CB 40.734 40.734 40.773 -0.039 RESID 100 (I): H 7.778 7.778 8.355 -0.577 RESID 101 (T): N 120.676 120.676 119.801 0.875 RESID 101 (T): HA 4.755 4.755 4.780 -0.025 RESID 101 (T): C 172.069 172.069 173.364 -1.295 RESID 101 (T): CA 57.557 57.557 59.846 -2.289 RESID 101 (T): CB 70.656 70.656 70.833 -0.177 RESID 101 (T): H 8.587 8.587 8.426 0.161 RESID 102 (H): N 119.885 119.885 122.184 -2.299 RESID 102 (H): HA 5.401 5.401 4.608 0.793 RESID 102 (H): C 176.781 176.781 176.505 0.276 RESID 102 (H): CA 54.482 54.482 56.518 -2.036 RESID 102 (H): CB 31.240 31.240 30.465 0.775 RESID 102 (H): H 8.194 8.194 8.646 -0.452 RESID 103 (A): N 121.632 121.632 125.587 -3.955 RESID 103 (A): HA 3.710 3.710 4.047 -0.337 RESID 103 (A): C 177.587 177.587 177.169 0.418 RESID 103 (A): CA 54.899 54.899 53.745 1.154 RESID 103 (A): CB 17.981 17.981 18.954 -0.973 RESID 103 (A): H 8.405 8.405 8.103 0.302 RESID 104 (D): N 114.513 114.513 114.438 0.075 RESID 104 (D): HA 4.603 4.603 4.615 -0.012 RESID 104 (D): C 175.283 175.283 175.900 -0.617 RESID 104 (D): CA 53.070 53.070 52.980 0.090 RESID 104 (D): CB 40.034 40.034 40.727 -0.693 RESID 104 (D): H 8.314 8.314 7.988 0.326 RESID 105 (D): N 119.184 119.184 121.041 -1.857 RESID 105 (D): HA 4.170 4.170 4.696 -0.526 RESID 105 (D): C 177.674 177.674 177.059 0.615 RESID 105 (D): CA 54.268 54.268 53.363 0.905 RESID 105 (D): CB 39.846 39.846 41.300 -1.454 RESID 105 (D): H 7.043 7.043 7.842 -0.799 RESID 106 (R): N 127.998 127.998 127.301 0.697 RESID 106 (R): HA 4.368 4.368 4.084 0.284 RESID 106 (R): C 177.709 177.709 177.756 -0.047 RESID 106 (R): CA 55.888 55.888 58.396 -2.508 RESID 106 (R): CB 29.264 29.264 29.604 -0.340 RESID 106 (R): H 8.921 8.921 8.226 0.695 RESID 107 (T): N 111.880 111.880 111.437 0.443 RESID 107 (T): HA 4.139 4.139 4.078 0.061 RESID 107 (T): C 173.548 173.548 175.532 -1.984 RESID 107 (T): CA 62.350 62.350 64.570 -2.220 RESID 107 (T): CB 68.935 68.935 68.600 0.334 RESID 107 (T): H 8.857 8.857 7.830 1.028 RESID 108 (V): N 118.971 118.971 117.146 1.825 RESID 108 (V): HA 3.942 3.942 4.272 -0.330 RESID 108 (V): C 176.853 176.853 175.546 1.307 RESID 108 (V): CA 63.878 63.878 63.065 0.813 RESID 108 (V): CB 32.470 32.470 33.068 -0.598 RESID 108 (V): H 6.811 6.811 7.521 -0.710 RESID 109 (I): N 120.334 120.334 119.000 1.334 RESID 109 (I): HA 3.438 3.438 4.247 -0.809 RESID 109 (I): C 173.191 173.191 176.034 -2.843 RESID 109 (I): CA 60.963 60.963 59.367 1.596 RESID 109 (I): CB 33.933 33.933 37.242 -3.308 RESID 109 (I): H 8.053 8.053 7.790 0.263 RESID 110 (I): N 118.981 118.981 117.810 1.171 RESID 110 (I): HA 4.542 4.542 4.282 0.260 RESID 110 (I): C 174.405 174.405 175.133 -0.728 RESID 110 (I): CA 57.932 57.932 58.834 -0.902 RESID 110 (I): CB 42.146 42.146 38.830 3.316 RESID 110 (I): H 6.877 6.877 7.402 -0.525 RESID 111 (K): N 123.307 123.307 121.213 2.094 RESID 111 (K): HA 4.609 4.609 4.586 0.023 RESID 111 (K): C 176.528 176.528 175.611 0.917 RESID 111 (K): CA 56.695 56.695 55.410 1.285 RESID 111 (K): CB 33.092 33.092 33.950 -0.859 RESID 111 (K): H 8.492 8.492 8.250 0.242 RESID 112 (K): N 121.425 121.425 125.599 -4.174 RESID 112 (K): HA 4.706 4.706 4.363 0.343 RESID 112 (K): C 175.996 175.996 176.135 -0.139 RESID 112 (K): CA 53.271 53.271 55.412 -2.141 RESID 112 (K): CB 36.089 36.089 34.066 2.023 RESID 112 (K): H 8.351 8.351 8.646 -0.295 RESID 113 (E): N 119.533 119.533 123.681 -4.148 RESID 113 (E): HA 4.372 4.372 4.220 0.152 RESID 113 (E): C 174.477 174.477 175.844 -1.367 RESID 113 (E): CA 55.175 55.175 56.875 -1.700 RESID 113 (E): CB 29.097 29.097 29.557 -0.460 RESID 113 (E): H 8.815 8.815 8.861 -0.046 RESID 114 (E): N 117.843 117.843 116.694 1.149 RESID 114 (E): HA 4.701 4.701 4.657 0.044 RESID 114 (E): C 172.378 172.378 173.956 -1.578 RESID 114 (E): CA 52.633 52.633 53.132 -0.499 RESID 114 (E): CB 30.487 30.487 30.553 -0.066 RESID 114 (E): H 7.426 7.426 7.614 -0.188 RESID 115 (P): HA 4.725 4.725 5.104 -0.379 RESID 115 (P): CA 62.352 62.352 62.963 -0.611 RESID 115 (P): CB 30.706 30.706 31.242 -0.536 RESID 116 (I): N 130.464 130.464 123.860 6.604 RESID 116 (I): HA 4.785 4.785 4.874 -0.089 RESID 116 (I): C 172.992 172.992 174.327 -1.335 RESID 116 (I): CA 56.976 56.976 58.795 -1.819 RESID 116 (I): CB 41.420 41.420 41.484 -0.064 RESID 116 (I): H 7.830 7.830 8.650 -0.820 RESID 117 (L): N 128.504 128.504 129.310 -0.806 RESID 117 (L): HA 5.307 5.307 5.109 0.198 RESID 117 (L): C 174.488 174.488 174.984 -0.496 RESID 117 (L): CA 52.062 52.062 53.067 -1.005 RESID 117 (L): CB 45.447 45.447 44.324 1.123 RESID 117 (L): H 8.838 8.838 9.150 -0.312 RESID 118 (T): N 125.436 125.436 123.208 2.228 RESID 118 (T): HA 5.417 5.417 4.997 0.420 RESID 118 (T): C 173.169 173.169 172.477 0.692 RESID 118 (T): CA 60.596 60.596 61.605 -1.009 RESID 118 (T): CB 68.558 68.558 70.697 -2.139 RESID 118 (T): H 8.938 8.938 9.118 -0.180 RESID 119 (L): N 128.310 128.310 129.735 -1.425 RESID 119 (L): HA 5.103 5.103 5.150 -0.047 RESID 119 (L): C 174.404 174.404 174.488 -0.084 RESID 119 (L): CA 52.439 52.439 53.084 -0.645 RESID 119 (L): CB 44.373 44.373 45.897 -1.524 RESID 119 (L): H 9.280 9.280 9.100 0.180 RESID 120 (T): N 117.635 117.635 119.826 -2.191 RESID 120 (T): HA 5.590 5.590 5.335 0.255 RESID 120 (T): C 172.735 172.735 174.279 -1.544 RESID 120 (T): CA 57.360 57.360 59.955 -2.595 RESID 120 (T): CB 70.136 70.136 70.247 -0.111 RESID 120 (T): H 8.640 8.640 9.194 -0.554 RESID 121 (T): N 116.149 116.149 117.424 -1.275 RESID 121 (T): HA 4.766 4.766 4.597 0.169 RESID 121 (T): C 174.145 174.145 173.629 0.516 RESID 121 (T): CA 59.550 59.550 60.213 -0.663 RESID 121 (T): CB 71.701 71.701 69.653 2.048 RESID 121 (T): H 8.374 8.374 9.255 -0.881 RESID 123 (Y): N 121.847 121.847 120.401 1.446 RESID 123 (Y): H 7.461 7.461 7.981 -0.520 RESID 125 (F): N 120.754 120.754 124.365 -3.611 RESID 125 (F): HA 4.420 4.420 4.485 -0.065 RESID 125 (F): C 176.083 176.083 175.948 0.135 RESID 125 (F): CA 58.918 58.918 58.420 0.498 RESID 125 (F): CB 38.624 38.624 38.035 0.589 RESID 125 (F): H 7.334 7.334 7.971 -0.637 RESID 126 (D): N 114.938 114.938 118.382 -3.444 RESID 126 (D): HA 4.548 4.548 4.049 0.499 RESID 126 (D): C 175.285 175.285 176.327 -1.042 RESID 126 (D): CA 51.974 51.974 56.019 -4.045 RESID 126 (D): CB 39.454 39.454 40.052 -0.598 RESID 126 (D): H 8.179 8.179 7.668 0.511 RESID 127 (Y): N 121.170 121.170 119.704 1.466 RESID 127 (Y): HA 3.947 3.947 4.408 -0.461 RESID 127 (Y): C 175.022 175.022 174.839 0.183 RESID 127 (Y): CA 58.734 58.734 57.681 1.053 RESID 127 (Y): CB 39.330 39.330 39.760 -0.430 RESID 127 (Y): H 7.196 7.196 7.354 -0.158 RESID 128 (I): N 127.293 127.293 123.728 3.565 RESID 128 (I): HA 4.081 4.081 3.843 0.238 RESID 128 (I): C 174.579 174.579 175.481 -0.902 RESID 128 (I): CA 60.165 60.165 60.340 -0.175 RESID 128 (I): CB 37.120 37.120 34.982 2.138 RESID 128 (I): H 7.634 7.634 7.053 0.581 RESID 129 (G): N 114.862 114.862 117.174 -2.312 RESID 129 (G): C 172.992 172.992 173.493 -0.501 RESID 129 (G): CA 43.458 43.458 44.895 -1.437 RESID 129 (G): H 8.150 8.150 7.875 0.275 RESID 130 (D): N 122.165 122.165 125.697 -3.532 RESID 130 (D): HA 4.639 4.639 4.733 -0.094 RESID 130 (D): C 174.579 174.579 175.536 -0.957 RESID 130 (D): CA 53.344 53.344 53.183 0.161 RESID 130 (D): CB 39.979 39.979 41.326 -1.347 RESID 130 (D): H 8.541 8.541 8.623 -0.082 RESID 131 (A): N 129.087 129.087 128.440 0.647 RESID 131 (A): HA 3.673 3.673 3.621 0.052 RESID 131 (A): C 176.791 176.791 176.021 0.770 RESID 131 (A): CA 50.186 50.186 50.615 -0.429 RESID 131 (A): CB 17.692 17.692 18.106 -0.414 RESID 131 (A): H 8.280 8.280 8.351 -0.071 RESID 133 (D): N 117.477 117.477 115.277 2.200 RESID 133 (D): HA 5.512 5.512 4.698 0.814 RESID 133 (D): C 175.988 175.988 175.559 0.429 RESID 133 (D): CA 53.067 53.067 52.606 0.461 RESID 133 (D): CB 45.102 45.102 40.589 4.513 RESID 133 (D): H 7.355 7.355 7.893 -0.538 RESID 134 (R): N 120.986 120.986 122.801 -1.815 RESID 134 (R): HA 4.871 4.871 4.500 0.371 RESID 134 (R): C 172.288 172.288 175.086 -2.798 RESID 134 (R): CA 53.958 53.958 54.992 -1.034 RESID 134 (R): CB 33.787 33.787 33.106 0.681 RESID 134 (R): H 9.308 9.308 8.175 1.133 RESID 135 (Y): N 127.342 127.342 124.544 2.798 RESID 135 (Y): HA 4.037 4.037 4.437 -0.400 RESID 135 (Y): C 173.811 173.811 173.965 -0.154 RESID 135 (Y): CA 57.419 57.419 58.952 -1.533 RESID 135 (Y): CB 40.515 40.515 39.793 0.722 RESID 135 (Y): H 8.867 8.867 7.996 0.871 RESID 136 (I): N 128.458 128.458 127.738 0.720 RESID 136 (I): HA 4.133 4.133 4.709 -0.576 RESID 136 (I): C 173.610 173.610 173.640 -0.030 RESID 136 (I): CA 58.968 58.968 59.736 -0.768 RESID 136 (I): CB 40.998 40.998 41.350 -0.352 RESID 136 (I): H 8.569 8.569 8.007 0.562 RESID 137 (I): N 123.623 123.623 128.351 -4.728 RESID 137 (I): HA 4.330 4.330 4.112 0.218 RESID 137 (I): C 173.524 173.524 173.861 -0.337 RESID 137 (I): CA 59.873 59.873 59.716 0.157 RESID 137 (I): CB 40.767 40.767 39.601 1.166 RESID 137 (I): H 8.263 8.263 9.098 -0.835 RESID 138 (E): N 127.009 127.009 129.419 -2.410 RESID 138 (E): HA 5.219 5.219 4.869 0.350 RESID 138 (E): C 175.383 175.383 174.815 0.568 RESID 138 (E): CA 54.895 54.895 55.002 -0.107 RESID 138 (E): CB 33.904 33.904 32.565 1.339 RESID 138 (E): H 9.166 9.166 7.990 1.176 RESID 139 (A): N 132.785 132.785 127.904 4.881 RESID 139 (A): HA 5.231 5.231 5.372 -0.141 RESID 139 (A): C 173.789 173.789 175.198 -1.409 RESID 139 (A): CA 50.197 50.197 50.866 -0.669 RESID 139 (A): CB 24.262 24.262 23.497 0.765 RESID 139 (A): H 10.313 10.313 9.007 1.306 RESID 140 (K): N 120.672 120.672 121.245 -0.573 RESID 140 (K): HA 5.062 5.062 5.148 -0.086 RESID 140 (K): C 175.807 175.807 175.140 0.667 RESID 140 (K): CA 54.250 54.250 54.183 0.067 RESID 140 (K): CB 34.937 34.937 36.460 -1.523 RESID 140 (K): H 8.507 8.507 8.555 -0.048 RESID 141 (L): N 126.557 126.557 124.642 1.915 RESID 141 (L): HA 4.107 4.107 4.116 -0.009 RESID 141 (L): C 177.236 177.236 177.215 0.021 RESID 141 (L): CA 56.169 56.169 55.413 0.756 RESID 141 (L): CB 42.408 42.408 42.546 -0.138 RESID 141 (L): H 7.560 7.560 8.358 -0.798 RESID 142 (T): N 119.454 119.454 120.080 -0.626 RESID 142 (T): HA 4.522 4.522 4.446 0.076 RESID 142 (T): C 175.187 175.187 174.966 0.221 RESID 142 (T): CA 60.915 60.915 62.002 -1.087 RESID 142 (T): CB 69.490 69.490 70.521 -1.031 RESID 142 (T): H 9.562 9.562 9.232 0.330 RESID 143 (G): N 109.946 109.946 109.743 0.203 RESID 143 (G): C 170.713 170.713 171.885 -1.172 RESID 143 (G): CA 45.254 45.254 44.527 0.727 RESID 143 (G): H 7.513 7.513 7.537 -0.024 RESID 144 (S): N 112.778 112.778 114.856 -2.078 RESID 144 (S): HA 5.059 5.059 5.065 -0.006 RESID 144 (S): C 173.178 173.178 172.490 0.688 RESID 144 (S): CA 56.393 56.393 56.603 -0.210 RESID 144 (S): CB 65.587 65.587 66.173 -0.586 RESID 144 (S): H 7.877 7.877 7.910 -0.033 RESID 145 (Y): N 119.351 119.351 122.561 -3.210 RESID 145 (Y): HA 4.755 4.755 4.665 0.090 RESID 145 (Y): C 174.580 174.580 174.668 -0.088 RESID 145 (Y): CA 56.413 56.413 57.090 -0.677 RESID 145 (Y): CB 40.096 40.096 42.124 -2.028 RESID 145 (Y): H 8.374 8.374 9.115 -0.741 RESID 146 (S): N 117.533 117.533 117.230 0.303 RESID 146 (S): HA 4.564 4.564 4.740 -0.176 RESID 146 (S): CA 58.000 58.000 57.140 0.860 RESID 146 (S): CB 63.905 63.905 64.641 -0.736 RESID 146 (S): H 8.502 8.502 8.481 0.021 N HA C CA CB H RESID 8 (T): 7.147 0.346 -0.073 -2.401 1.623 -0.446 RESID 9 (E): 1.426 0.015 -0.225 -0.759 -0.645 0.258 RESID 10 (H): 0.662 -0.253 -0.732 -1.514 -0.133 -1.409 RESID 11 (K): -3.456 -0.262 0.402 -0.906 -1.561 0.182 RESID 12 (E): -1.513 -0.010 0.473 0.533 -0.396 -0.028 RESID 13 (G): 0.811 ----- 0.084 0.048 ----- 0.490 RESID 14 (E): 0.375 -0.249 0.873 1.053 -1.472 0.498 RESID 15 (K): -0.373 0.952 0.545 -0.210 0.006 0.240 RESID 16 (V): -1.101 0.494 -0.301 -1.777 1.455 1.307 RESID 17 (A): 1.048 0.068 -0.243 1.492 0.420 0.565 RESID 18 (M): -3.317 0.275 0.337 -0.904 -1.809 -0.206 RESID 19 (L): -1.785 0.138 -0.645 -0.930 0.603 0.106 RESID 20 (N): 0.867 0.000 0.359 -0.650 -0.915 0.715 RESID 21 (I): -1.448 -0.067 -0.482 0.067 -1.194 -0.678 RESID 22 (P): ----- -0.206 ----- 0.222 -0.193 ----- RESID 23 (K): -2.386 -0.172 0.178 -0.133 0.958 0.970 RESID 24 (L): -4.759 -0.153 -0.569 -1.305 1.702 -1.021 RESID 25 (K): -2.169 -0.096 -0.313 -0.904 -0.723 0.339 RESID 26 (K): -3.241 0.139 0.074 -0.568 0.184 -1.439 RESID 27 (K): 0.925 0.210 0.597 -0.774 -0.215 0.126 RESID 28 (F): -0.255 0.063 1.378 -1.228 -1.409 0.286 RESID 29 (S): 3.775 0.154 -1.366 1.967 0.359 0.274 RESID 30 (I): -6.156 0.511 0.005 -2.626 -0.876 -0.545 RESID 31 (Y): 0.669 0.428 -1.057 -0.823 0.700 0.654 RESID 32 (W): -2.642 0.174 -0.384 -2.097 -0.900 0.141 RESID 33 (G): 7.612 ----- 0.559 0.430 ----- 0.181 RESID 34 (A): -3.093 -0.058 0.214 -1.179 -1.206 -0.042 RESID 35 (D): -4.615 -0.162 -0.240 -0.633 -0.216 -0.049 RESID 36 (D): -3.690 0.107 -0.022 -0.637 -1.067 -0.132 RESID 37 (A): -3.200 -0.085 1.157 -0.562 -0.317 -0.000 RESID 38 (T): ----- -0.367 ----- 6.788 4.405 -0.362 RESID 42 (G): -1.978 ----- ----- 1.502 ----- ----- RESID 43 (V): 4.441 -0.617 -0.130 1.927 -0.562 0.572 RESID 44 (G): 2.069 ----- 0.878 -0.415 ----- 0.756 RESID 45 (M): 3.580 -0.266 -0.863 -0.419 -0.881 -0.009 RESID 46 (F): 0.810 -0.709 0.702 -0.010 0.590 0.120 RESID 47 (V): 3.818 -0.514 0.536 0.607 -0.727 0.366 RESID 48 (S): -1.692 -0.102 0.294 -0.291 -0.351 -0.923 RESID 49 (D): -4.023 0.049 -2.955 -1.028 -0.994 -0.097 RESID 50 (V): -2.960 0.223 -1.696 -2.853 0.484 -0.381 RESID 51 (T): -2.310 0.554 -0.448 -2.984 1.513 -0.458 RESID 52 (T): -6.470 0.203 4.078 -1.002 1.971 -0.294 RESID 53 (T): -1.643 -0.177 3.013 1.806 -2.224 0.499 RESID 54 (P): ----- -0.526 ----- 1.801 -0.912 ----- RESID 55 (S): -10.515 0.065 2.427 0.390 -1.850 -1.115 RESID 56 (G): 1.050 ----- 1.760 -0.284 ----- 0.232 RESID 57 (G): -4.726 ----- -0.608 0.864 ----- -1.151 RESID 58 (G): -0.273 ----- 0.436 -0.688 ----- -0.354 RESID 59 (H): 5.828 0.381 0.511 -2.034 0.145 0.726 RESID 60 (T): 1.842 -0.224 -1.164 -0.423 -0.002 0.637 RESID 61 (V): -0.810 -0.149 -0.519 -1.047 -0.205 -0.300 RESID 62 (L): -2.455 0.353 -0.152 -1.726 -1.710 -0.255 RESID 63 (S): 0.791 -0.160 0.861 -1.605 -1.631 0.452 RESID 64 (G): 3.977 ----- 1.063 0.938 ----- 0.400 RESID 74 (G): ----- ----- -1.805 -0.377 ----- ----- RESID 75 (Q): -3.996 0.069 0.359 -2.297 -0.130 0.036 RESID 76 (L): -2.835 -0.028 0.216 -0.315 1.680 -0.660 RESID 77 (K): 1.612 0.069 -0.086 -2.453 2.152 1.921 RESID 78 (E): -1.037 -0.894 0.375 1.375 -1.513 -0.008 RESID 79 (K): -1.692 -0.540 -0.009 3.005 -2.347 0.863 RESID 80 (D): -0.539 0.260 1.041 0.969 -0.720 0.592 RESID 81 (T): -3.769 0.459 0.585 -0.358 0.281 -0.193 RESID 82 (L): -6.303 0.108 -0.769 -0.376 2.217 -0.368 RESID 83 (V): -0.630 -0.134 -0.260 0.742 1.561 -0.327 RESID 84 (L): 1.446 0.281 -0.446 -0.026 2.430 0.552 RESID 85 (E): 1.079 -0.152 0.553 -0.857 -1.075 0.174 RESID 86 (Y): -1.400 0.054 -0.670 -0.270 -0.922 -0.389 RESID 87 (D): 2.085 -0.396 -3.593 -0.737 -0.228 -0.352 RESID 88 (N): -0.770 -0.163 -0.091 -0.207 -0.544 -0.263 RESID 89 (K): 1.093 -0.341 -0.833 -0.427 -0.402 0.063 RESID 90 (T): -2.951 -0.504 -1.136 -0.403 -0.337 -0.555 RESID 91 (Y): -0.241 -0.416 -1.620 -0.028 0.288 -0.388 RESID 92 (T): -1.070 0.223 -1.043 -0.388 0.653 -0.607 RESID 93 (Y): -3.560 -0.248 -0.558 -0.662 0.182 -0.283 RESID 94 (E): 1.358 -0.161 1.395 0.073 -0.039 -0.217 RESID 95 (I): 4.755 -0.415 -0.475 2.470 1.238 0.914 RESID 96 (Q): -1.512 0.357 -1.055 -2.044 0.914 1.554 RESID 97 (K): 2.381 0.077 -1.027 0.922 1.431 0.264 RESID 98 (I): 1.835 0.695 0.029 1.591 3.277 -0.054 RESID 99 (W): 2.803 -0.246 -2.343 0.291 0.696 1.198 RESID 100 (I): -2.223 -0.116 0.847 -1.224 -0.039 -0.577 RESID 101 (T): 0.875 -0.025 -1.295 -2.289 -0.177 0.161 RESID 102 (H): -2.299 0.793 0.276 -2.036 0.775 -0.452 RESID 103 (A): -3.955 -0.337 0.418 1.154 -0.973 0.302 RESID 104 (D): 0.075 -0.012 -0.617 0.090 -0.693 0.326 RESID 105 (D): -1.857 -0.526 0.615 0.905 -1.454 -0.799 RESID 106 (R): 0.697 0.284 -0.047 -2.508 -0.340 0.695 RESID 107 (T): 0.443 0.061 -1.984 -2.220 0.334 1.028 RESID 108 (V): 1.825 -0.330 1.307 0.813 -0.598 -0.710 RESID 109 (I): 1.334 -0.809 -2.843 1.596 -3.308 0.263 RESID 110 (I): 1.171 0.260 -0.728 -0.902 3.316 -0.525 RESID 111 (K): 2.094 0.023 0.917 1.285 -0.859 0.242 RESID 112 (K): -4.174 0.343 -0.139 -2.141 2.023 -0.295 RESID 113 (E): -4.148 0.152 -1.367 -1.700 -0.460 -0.046 RESID 114 (E): 1.149 0.044 -1.578 -0.499 -0.066 -0.188 RESID 115 (P): ----- -0.379 ----- -0.611 -0.536 ----- RESID 116 (I): 6.604 -0.089 -1.335 -1.819 -0.064 -0.820 RESID 117 (L): -0.806 0.198 -0.496 -1.005 1.123 -0.312 RESID 118 (T): 2.228 0.420 0.692 -1.009 -2.139 -0.180 RESID 119 (L): -1.425 -0.047 -0.084 -0.645 -1.524 0.180 RESID 120 (T): -2.191 0.255 -1.544 -2.595 -0.111 -0.554 RESID 121 (T): -1.275 0.169 0.516 -0.663 2.048 -0.881 RESID 123 (Y): 1.446 ----- ----- ----- ----- -0.520 RESID 125 (F): -3.611 -0.065 0.135 0.498 0.589 -0.637 RESID 126 (D): -3.444 0.499 -1.042 -4.045 -0.598 0.511 RESID 127 (Y): 1.466 -0.461 0.183 1.053 -0.430 -0.158 RESID 128 (I): 3.565 0.238 -0.902 -0.175 2.138 0.581 RESID 129 (G): -2.312 ----- -0.501 -1.437 ----- 0.275 RESID 130 (D): -3.532 -0.094 -0.957 0.161 -1.347 -0.082 RESID 131 (A): 0.647 0.052 0.770 -0.429 -0.414 -0.071 RESID 133 (D): 2.200 0.814 0.429 0.461 4.513 -0.538 RESID 134 (R): -1.815 0.371 -2.798 -1.034 0.681 1.133 RESID 135 (Y): 2.798 -0.400 -0.154 -1.533 0.722 0.871 RESID 136 (I): 0.720 -0.576 -0.030 -0.768 -0.352 0.562 RESID 137 (I): -4.728 0.218 -0.337 0.157 1.166 -0.835 RESID 138 (E): -2.410 0.350 0.568 -0.107 1.339 1.176 RESID 139 (A): 4.881 -0.141 -1.409 -0.669 0.765 1.306 RESID 140 (K): -0.573 -0.086 0.667 0.067 -1.523 -0.048 RESID 141 (L): 1.915 -0.009 0.021 0.756 -0.138 -0.798 RESID 142 (T): -0.626 0.076 0.221 -1.087 -1.031 0.330 RESID 143 (G): 0.203 ----- -1.172 0.727 ----- -0.024 RESID 144 (S): -2.078 -0.006 0.688 -0.210 -0.586 -0.033 RESID 145 (Y): -3.210 0.090 -0.088 -0.677 -2.028 -0.741 RESID 146 (S): 0.303 -0.176 ----- 0.860 -0.736 0.021 DATA CS_STAT_INFO N RMS: 2.998 ppm Count: 120 Average Difference: 0.514 +/- 2.966 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 134 Average Difference: 0.023 +/- 0.387 ppm DATA CS_STAT_INFO C RMS: 1.109 ppm Count: 117 Average Difference: 0.161 +/- 1.102 ppm DATA CS_STAT_INFO CA RMS: 1.434 ppm Count: 124 Average Difference: 0.367 +/- 1.392 ppm DATA CS_STAT_INFO CB RMS: 1.351 ppm Count: 113 Average Difference: 0.015 +/- 1.357 ppm DATA CS_STAT_INFO HN RMS: 0.612 ppm Count: 120 Average Difference: -0.022 +/- 0.615 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 7 (Q): N 122.485 122.485 121.024 1.461 RESID 7 (Q): CA 55.218 55.218 55.505 -0.287 RESID 7 (Q): CB 28.842 28.842 29.784 -0.942 RESID 7 (Q): H 8.175 8.175 7.518 0.657 RESID 8 (T): N 115.244 115.244 118.012 -2.768 RESID 8 (T): HA 4.189 4.189 4.378 -0.189 RESID 8 (T): C 173.961 173.961 175.177 -1.216 RESID 8 (T): CA 61.486 61.486 61.093 0.393 RESID 8 (T): CB 69.316 69.316 68.859 0.457 RESID 8 (T): H 8.027 8.027 8.662 -0.635 RESID 9 (E): N 123.496 123.496 121.504 1.992 RESID 9 (E): HA 4.060 4.060 3.868 0.192 RESID 9 (E): C 175.555 175.555 176.361 -0.806 RESID 9 (E): CA 55.868 55.868 57.813 -1.945 RESID 9 (E): CB 29.611 29.611 28.991 0.620 RESID 9 (E): H 8.225 8.225 8.098 0.127 RESID 10 (H): N 119.084 119.084 114.893 4.191 RESID 10 (H): HA 4.384 4.384 4.435 -0.051 RESID 10 (H): C 173.742 173.742 174.349 -0.607 RESID 10 (H): CA 53.932 53.932 54.509 -0.577 RESID 10 (H): CB 28.922 28.922 29.168 -0.246 RESID 10 (H): H 7.357 7.357 7.945 -0.588 RESID 11 (K): N 121.509 121.509 122.122 -0.613 RESID 11 (K): HA 4.469 4.469 4.281 0.188 RESID 11 (K): C 176.210 176.210 176.683 -0.473 RESID 11 (K): CA 54.245 54.245 56.538 -2.293 RESID 11 (K): CB 33.548 33.548 32.650 0.898 RESID 11 (K): H 8.409 8.409 7.862 0.547 RESID 12 (E): N 123.025 123.025 124.283 -1.258 RESID 12 (E): HA 4.240 4.240 4.210 0.030 RESID 12 (E): C 178.023 178.023 177.333 0.690 RESID 12 (E): CA 58.350 58.350 57.974 0.376 RESID 12 (E): CB 29.254 29.254 29.959 -0.705 RESID 12 (E): H 8.929 8.929 8.628 0.301 RESID 13 (G): N 113.216 113.216 111.829 1.387 RESID 13 (G): C 174.141 174.141 174.020 0.121 RESID 13 (G): CA 45.243 45.243 45.377 -0.134 RESID 13 (G): H 9.714 9.714 9.364 0.350 RESID 14 (E): N 120.782 120.782 120.603 0.179 RESID 14 (E): HA 4.472 4.472 4.862 -0.390 RESID 14 (E): C 176.436 176.436 175.929 0.507 RESID 14 (E): CA 55.641 55.641 53.917 1.724 RESID 14 (E): CB 30.989 30.989 32.197 -1.208 RESID 14 (E): H 8.289 8.289 7.860 0.429 RESID 15 (K): N 125.126 125.126 126.490 -1.364 RESID 15 (K): HA 4.100 4.100 3.673 0.427 RESID 15 (K): C 176.970 176.970 176.582 0.388 RESID 15 (K): CA 57.098 57.098 57.550 -0.452 RESID 15 (K): CB 31.680 31.680 31.646 0.034 RESID 15 (K): H 8.978 8.978 9.054 -0.076 RESID 16 (V): N 119.214 119.214 119.716 -0.502 RESID 16 (V): HA 4.572 4.572 4.349 0.223 RESID 16 (V): C 174.148 174.148 174.671 -0.523 RESID 16 (V): CA 60.141 60.141 61.566 -1.425 RESID 16 (V): CB 34.881 34.881 33.693 1.188 RESID 16 (V): H 8.976 8.976 7.948 1.028 RESID 17 (A): N 121.368 121.368 121.473 -0.105 RESID 17 (A): HA 5.186 5.186 5.115 0.071 RESID 17 (A): C 174.664 174.664 174.773 -0.109 RESID 17 (A): CA 51.098 51.098 50.313 0.785 RESID 17 (A): CB 22.853 22.853 22.712 0.141 RESID 17 (A): H 8.069 8.069 7.542 0.527 RESID 18 (M): N 116.475 116.475 119.387 -2.912 RESID 18 (M): HA 5.303 5.303 4.966 0.337 RESID 18 (M): C 174.413 174.413 174.048 0.365 RESID 18 (M): CA 53.607 53.607 53.952 -0.345 RESID 18 (M): CB 35.038 35.038 37.451 -2.413 RESID 18 (M): H 8.142 8.142 8.274 -0.132 RESID 19 (L): N 126.244 126.244 126.742 -0.498 RESID 19 (L): HA 5.268 5.268 5.162 0.106 RESID 19 (L): C 173.617 173.617 174.298 -0.681 RESID 19 (L): CA 52.851 52.851 53.651 -0.800 RESID 19 (L): CB 44.705 44.705 44.798 -0.093 RESID 19 (L): H 9.369 9.369 9.284 0.085 RESID 20 (N): N 126.596 126.596 125.966 0.630 RESID 20 (N): HA 5.340 5.340 5.405 -0.065 RESID 20 (N): C 174.316 174.316 173.686 0.630 RESID 20 (N): CA 51.344 51.344 52.053 -0.709 RESID 20 (N): CB 40.972 40.972 42.142 -1.170 RESID 20 (N): H 10.032 10.032 9.303 0.729 RESID 21 (I): N 123.799 123.799 126.152 -2.353 RESID 21 (I): HA 4.829 4.829 4.834 -0.005 RESID 21 (I): C 174.409 174.409 174.994 -0.585 RESID 21 (I): CA 58.243 58.243 58.418 -0.175 RESID 21 (I): CB 37.477 37.477 39.092 -1.615 RESID 21 (I): H 8.614 8.614 9.409 -0.795 RESID 22 (P): HA 4.178 4.178 4.432 -0.254 RESID 22 (P): CA 65.629 65.629 65.306 0.323 RESID 22 (P): CB 31.806 31.806 32.171 -0.365 RESID 23 (K): N 118.170 118.170 120.378 -2.208 RESID 23 (K): HA 3.943 3.943 4.123 -0.180 RESID 23 (K): C 177.231 177.231 177.965 -0.734 RESID 23 (K): CA 58.643 58.643 58.871 -0.228 RESID 23 (K): CB 33.171 33.171 32.184 0.987 RESID 23 (K): H 9.365 9.365 8.577 0.788 RESID 24 (L): N 111.984 111.984 115.891 -3.907 RESID 24 (L): HA 4.319 4.319 4.490 -0.171 RESID 24 (L): C 175.562 175.562 175.989 -0.427 RESID 24 (L): CA 52.965 52.965 54.036 -1.071 RESID 24 (L): CB 42.473 42.473 40.760 1.713 RESID 24 (L): H 6.919 6.919 8.062 -1.143 RESID 25 (K): N 115.814 115.814 117.349 -1.535 RESID 25 (K): HA 3.849 3.849 3.984 -0.135 RESID 25 (K): C 175.297 175.297 175.495 -0.198 RESID 25 (K): CA 56.598 56.598 57.443 -0.845 RESID 25 (K): CB 28.918 28.918 29.810 -0.892 RESID 25 (K): H 7.912 7.912 7.401 0.511 RESID 26 (K): N 115.145 115.145 119.015 -3.870 RESID 26 (K): HA 4.559 4.559 4.455 0.104 RESID 26 (K): C 173.961 173.961 175.094 -1.133 RESID 26 (K): CA 53.788 53.788 54.569 -0.782 RESID 26 (K): CB 37.483 37.483 35.774 1.709 RESID 26 (K): H 6.765 6.765 7.969 -1.204 RESID 27 (K): N 119.758 119.758 120.490 -0.732 RESID 27 (K): HA 5.452 5.452 5.369 0.083 RESID 27 (K): C 175.482 175.482 175.197 0.285 RESID 27 (K): CA 53.883 53.883 54.871 -0.988 RESID 27 (K): CB 35.855 35.855 36.062 -0.207 RESID 27 (K): H 7.885 7.885 8.055 -0.170 RESID 28 (F): N 119.077 119.077 120.296 -1.219 RESID 28 (F): HA 4.871 4.871 4.810 0.061 RESID 28 (F): C 175.477 175.477 173.666 1.811 RESID 28 (F): CA 56.100 56.100 56.524 -0.424 RESID 28 (F): CB 42.734 42.734 44.194 -1.460 RESID 28 (F): H 9.397 9.397 9.456 -0.059 RESID 29 (S): N 121.189 121.189 117.200 3.989 RESID 29 (S): HA 4.848 4.848 4.841 0.007 RESID 29 (S): C 172.010 172.010 174.032 -2.022 RESID 29 (S): CA 59.961 59.961 57.162 2.799 RESID 29 (S): CB 64.433 64.433 63.870 0.563 RESID 29 (S): H 9.010 9.010 8.772 0.238 RESID 30 (I): N 120.881 120.881 125.089 -4.208 RESID 30 (I): HA 4.942 4.942 4.426 0.516 RESID 30 (I): C 174.874 174.874 174.706 0.168 RESID 30 (I): CA 57.775 57.775 59.260 -1.485 RESID 30 (I): CB 38.001 38.001 37.557 0.444 RESID 30 (I): H 8.084 8.084 8.607 -0.523 RESID 31 (Y): N 127.573 127.573 126.036 1.537 RESID 31 (Y): HA 5.299 5.299 4.914 0.385 RESID 31 (Y): C 174.806 174.806 175.323 -0.517 RESID 31 (Y): CA 56.120 56.120 56.544 -0.424 RESID 31 (Y): CB 41.139 41.139 41.114 0.025 RESID 31 (Y): H 9.174 9.174 8.563 0.611 RESID 32 (W): N 121.993 121.993 124.373 -2.380 RESID 32 (W): HA 4.583 4.583 4.587 -0.004 RESID 32 (W): C 175.194 175.194 175.970 -0.776 RESID 32 (W): CA 57.396 57.396 59.253 -1.857 RESID 32 (W): CB 29.670 29.670 30.690 -1.020 RESID 32 (W): H 9.007 9.007 9.126 -0.119 RESID 33 (G): N 120.470 120.470 112.303 8.167 RESID 33 (G): C 171.936 171.936 171.949 -0.013 RESID 33 (G): CA 44.532 44.532 44.101 0.431 RESID 33 (G): H 7.758 7.758 6.916 0.842 RESID 34 (A): N 120.239 120.239 124.741 -4.502 RESID 34 (A): HA 4.447 4.447 4.462 -0.015 RESID 34 (A): C 176.174 176.174 176.040 0.134 RESID 34 (A): CA 49.913 49.913 50.595 -0.682 RESID 34 (A): CB 18.955 18.955 19.230 -0.275 RESID 34 (A): H 7.883 7.883 7.980 -0.097 RESID 35 (D): N 118.828 118.828 122.623 -3.795 RESID 35 (D): HA 4.450 4.450 4.698 -0.248 RESID 35 (D): C 175.990 175.990 176.293 -0.303 RESID 35 (D): CA 53.030 53.030 53.508 -0.478 RESID 35 (D): CB 41.508 41.508 43.033 -1.525 RESID 35 (D): H 7.944 7.944 7.992 -0.048 RESID 36 (D): N 121.051 121.051 122.318 -1.267 RESID 36 (D): HA 4.335 4.335 4.262 0.073 RESID 36 (D): C 177.296 177.296 176.781 0.515 RESID 36 (D): CA 55.183 55.183 55.400 -0.217 RESID 36 (D): CB 39.837 39.837 41.036 -1.199 RESID 36 (D): H 8.509 8.509 8.649 -0.140 RESID 37 (A): N 119.568 119.568 120.379 -0.811 RESID 37 (A): HA 4.060 4.060 4.121 -0.061 RESID 37 (A): C 179.598 179.598 178.005 1.593 RESID 37 (A): CA 53.967 53.967 53.548 0.419 RESID 37 (A): CB 18.009 18.009 18.628 -0.619 RESID 37 (A): H 8.169 8.169 7.860 0.309 RESID 38 (T): HA 3.850 3.850 4.075 -0.225 RESID 38 (T): CA 68.437 68.437 62.427 6.010 RESID 38 (T): CB 72.916 72.916 68.699 4.217 RESID 38 (T): H 7.621 7.621 7.436 0.185 RESID 42 (G): N 106.310 106.310 106.050 0.260 RESID 42 (G): CA 46.480 46.480 45.139 1.341 RESID 43 (V): N 121.961 121.961 118.710 3.251 RESID 43 (V): HA 4.481 4.481 4.817 -0.336 RESID 43 (V): C 174.308 174.308 174.540 -0.232 RESID 43 (V): CA 61.079 61.079 59.797 1.282 RESID 43 (V): CB 32.911 32.911 32.787 0.124 RESID 43 (V): H 8.247 8.247 7.180 1.067 RESID 44 (G): N 114.325 114.325 112.660 1.665 RESID 44 (G): C 172.465 172.465 171.865 0.600 RESID 44 (G): CA 43.458 43.458 43.454 0.004 RESID 44 (G): H 9.063 9.063 8.506 0.557 RESID 45 (M): N 125.031 125.031 123.659 1.372 RESID 45 (M): HA 4.742 4.742 4.896 -0.154 RESID 45 (M): C 173.873 173.873 174.097 -0.224 RESID 45 (M): CA 54.084 54.084 55.190 -1.106 RESID 45 (M): CB 34.548 34.548 35.480 -0.932 RESID 45 (M): H 8.966 8.966 9.074 -0.108 RESID 46 (F): N 127.637 127.637 125.935 1.702 RESID 46 (F): HA 3.611 3.611 4.304 -0.693 RESID 46 (F): C 175.023 175.023 174.270 0.753 RESID 46 (F): CA 59.286 59.286 58.660 0.626 RESID 46 (F): CB 40.644 40.644 40.181 0.463 RESID 46 (F): H 8.790 8.790 8.696 0.094 RESID 47 (V): N 130.695 130.695 125.888 4.807 RESID 47 (V): HA 3.663 3.663 4.212 -0.549 RESID 47 (V): C 174.235 174.235 174.144 0.091 RESID 47 (V): CA 61.455 61.455 60.982 0.473 RESID 47 (V): CB 32.002 32.002 32.891 -0.889 RESID 47 (V): H 7.942 7.942 7.529 0.413 RESID 48 (S): N 120.391 120.391 121.381 -0.990 RESID 48 (S): HA 4.626 4.626 4.926 -0.300 RESID 48 (S): C 173.167 173.167 172.497 0.670 RESID 48 (S): CA 57.384 57.384 57.880 -0.496 RESID 48 (S): CB 65.720 65.720 66.366 -0.646 RESID 48 (S): H 7.971 7.971 8.837 -0.866 RESID 49 (D): N 117.498 117.498 121.299 -3.801 RESID 49 (D): HA 4.603 4.603 4.533 0.070 RESID 49 (D): C 174.539 174.539 177.315 -2.776 RESID 49 (D): CA 55.222 55.222 56.398 -1.176 RESID 49 (D): CB 40.206 40.206 41.268 -1.062 RESID 49 (D): H 8.701 8.701 8.832 -0.131 RESID 50 (V): N 109.465 109.465 110.012 -0.547 RESID 50 (V): HA 4.455 4.455 4.167 0.288 RESID 50 (V): C 174.487 174.487 175.786 -1.299 RESID 50 (V): CA 60.840 60.840 63.639 -2.799 RESID 50 (V): CB 32.067 32.067 31.621 0.446 RESID 50 (V): H 7.770 7.770 7.849 -0.079 RESID 51 (T): N 110.572 110.572 111.991 -1.419 RESID 51 (T): HA 5.293 5.293 4.750 0.543 RESID 51 (T): C 174.591 174.591 174.947 -0.356 RESID 51 (T): CA 58.487 58.487 60.603 -2.116 RESID 51 (T): CB 71.674 71.674 70.132 1.542 RESID 51 (T): H 7.095 7.095 7.504 -0.409 RESID 52 (T): N 109.706 109.706 113.990 -4.284 RESID 52 (T): HA 4.988 4.988 4.886 0.102 RESID 52 (T): C 177.060 177.060 173.657 3.403 RESID 52 (T): CA 59.777 59.777 60.446 -0.669 RESID 52 (T): CB 72.911 72.911 71.620 1.292 RESID 52 (T): H 8.836 8.836 9.071 -0.235 RESID 53 (T): N 113.970 113.970 113.333 0.637 RESID 53 (T): HA 4.601 4.601 4.778 -0.177 RESID 53 (T): C 176.085 176.085 173.452 2.633 RESID 53 (T): CA 60.920 60.920 58.329 2.591 RESID 53 (T): CB 67.192 67.192 70.178 -2.986 RESID 53 (T): H 8.857 8.857 8.242 0.615 RESID 54 (P): HA 4.023 4.023 4.500 -0.477 RESID 54 (P): CA 64.658 64.658 63.245 1.413 RESID 54 (P): CB 29.665 29.665 30.624 -0.959 RESID 55 (S): N 105.932 105.932 116.344 -10.412 RESID 55 (S): HA 4.448 4.448 4.079 0.369 RESID 55 (S): C 176.253 176.253 173.661 2.592 RESID 55 (S): CA 58.086 58.086 57.539 0.547 RESID 55 (S): CB 62.950 62.950 64.004 -1.054 RESID 55 (S): H 6.879 6.879 7.975 -1.096 RESID 56 (G): N 109.826 109.826 109.819 0.007 RESID 56 (G): C 175.832 175.832 173.659 2.173 RESID 56 (G): CA 45.213 45.213 45.518 -0.305 RESID 56 (G): H 7.733 7.733 7.728 0.005 RESID 57 (G): N 105.805 105.805 108.814 -3.009 RESID 57 (G): C 172.905 172.905 173.346 -0.441 RESID 57 (G): CA 46.480 46.480 45.400 1.080 RESID 57 (G): H 7.481 7.481 8.442 -0.961 RESID 58 (G): N 109.086 109.086 110.149 -1.063 RESID 58 (G): C 172.807 172.807 172.753 0.054 RESID 58 (G): CA 43.642 43.642 44.947 -1.305 RESID 58 (G): H 7.549 7.549 7.888 -0.339 RESID 59 (H): N 127.776 127.776 122.662 5.114 RESID 59 (H): HA 5.162 5.162 4.659 0.503 RESID 59 (H): C 174.930 174.930 174.706 0.224 RESID 59 (H): CA 52.820 52.820 54.875 -2.055 RESID 59 (H): CB 30.250 30.250 30.156 0.094 RESID 59 (H): H 9.517 9.517 8.891 0.626 RESID 60 (T): N 127.768 127.768 125.904 1.864 RESID 60 (T): HA 4.870 4.870 4.953 -0.083 RESID 60 (T): C 171.847 171.847 173.121 -1.274 RESID 60 (T): CA 61.358 61.358 62.028 -0.670 RESID 60 (T): CB 69.821 69.821 69.579 0.242 RESID 60 (T): H 9.769 9.769 9.170 0.599 RESID 61 (V): N 126.493 126.493 128.165 -1.672 RESID 61 (V): HA 4.641 4.641 4.938 -0.297 RESID 61 (V): C 173.794 173.794 174.345 -0.551 RESID 61 (V): CA 59.808 59.808 60.907 -1.099 RESID 61 (V): CB 33.334 33.334 33.431 -0.097 RESID 61 (V): H 8.534 8.534 8.757 -0.223 RESID 62 (L): N 126.342 126.342 127.308 -0.966 RESID 62 (L): HA 5.345 5.345 5.498 -0.153 RESID 62 (L): C 175.554 175.554 175.650 -0.096 RESID 62 (L): CA 51.143 51.143 52.775 -1.631 RESID 62 (L): CB 43.344 43.344 46.029 -2.685 RESID 62 (L): H 9.284 9.284 9.446 -0.162 RESID 63 (S): N 116.370 116.370 114.997 1.373 RESID 63 (S): HA 5.328 5.328 5.568 -0.240 RESID 63 (S): C 174.576 174.576 173.223 1.353 RESID 63 (S): CA 54.893 54.893 56.261 -1.367 RESID 63 (S): CB 64.901 64.901 65.359 -0.458 RESID 63 (S): H 9.117 9.117 8.439 0.678 RESID 64 (G): N 111.783 111.783 109.947 1.836 RESID 64 (G): C 173.058 173.058 171.263 1.795 RESID 64 (G): CA 45.547 45.547 44.870 0.678 RESID 64 (G): H 8.723 8.723 8.101 0.622 RESID 74 (G): C 173.703 173.703 175.613 -1.910 RESID 74 (G): CA 45.507 45.507 45.544 -0.037 RESID 75 (Q): N 116.093 116.093 118.945 -2.852 RESID 75 (Q): HA 4.229 4.229 4.173 0.056 RESID 75 (Q): C 177.319 177.319 177.136 0.183 RESID 75 (Q): CA 56.016 56.016 57.237 -1.221 RESID 75 (Q): CB 29.310 29.310 29.396 -0.086 RESID 75 (Q): H 7.598 7.598 7.697 -0.099 RESID 76 (L): N 117.894 117.894 121.356 -3.462 RESID 76 (L): HA 4.373 4.373 4.418 -0.045 RESID 76 (L): C 175.639 175.639 175.383 0.256 RESID 76 (L): CA 54.578 54.578 54.913 -0.334 RESID 76 (L): CB 41.720 41.720 40.367 1.353 RESID 76 (L): H 7.285 7.285 7.752 -0.467 RESID 77 (K): N 122.287 122.287 121.365 0.922 RESID 77 (K): HA 4.545 4.545 4.442 0.103 RESID 77 (K): C 175.553 175.553 175.720 -0.167 RESID 77 (K): CA 53.336 53.336 56.065 -2.729 RESID 77 (K): CB 36.380 36.380 34.616 1.764 RESID 77 (K): H 9.513 9.513 7.621 1.892 RESID 78 (E): N 118.949 118.949 123.055 -4.106 RESID 78 (E): HA 3.523 3.523 4.378 -0.855 RESID 78 (E): C 177.053 177.053 176.659 0.394 RESID 78 (E): CA 59.205 59.205 58.307 0.898 RESID 78 (E): CB 28.284 28.284 29.698 -1.414 RESID 78 (E): H 8.900 8.900 8.961 -0.061 RESID 79 (K): N 114.843 114.843 116.807 -1.964 RESID 79 (K): HA 3.751 3.751 4.255 -0.504 RESID 79 (K): C 176.434 176.434 176.705 -0.271 RESID 79 (K): CA 59.231 59.231 56.713 2.518 RESID 79 (K): CB 29.657 29.657 32.242 -2.586 RESID 79 (K): H 8.909 8.909 7.808 1.101 RESID 80 (D): N 119.664 119.664 121.927 -2.263 RESID 80 (D): HA 4.946 4.946 4.658 0.288 RESID 80 (D): C 175.886 175.886 174.947 0.939 RESID 80 (D): CA 55.661 55.661 55.205 0.456 RESID 80 (D): CB 41.782 41.782 42.116 -0.334 RESID 80 (D): H 8.052 8.052 7.719 0.333 RESID 81 (T): N 111.597 111.597 115.251 -3.654 RESID 81 (T): HA 5.321 5.321 4.929 0.392 RESID 81 (T): C 174.221 174.221 173.816 0.405 RESID 81 (T): CA 61.103 61.103 61.419 -0.316 RESID 81 (T): CB 71.264 71.264 70.843 0.421 RESID 81 (T): H 8.083 8.083 8.244 -0.161 RESID 82 (L): N 120.358 120.358 126.941 -6.583 RESID 82 (L): HA 4.836 4.836 4.685 0.151 RESID 82 (L): C 174.850 174.850 175.983 -1.133 RESID 82 (L): CA 53.721 53.721 54.216 -0.495 RESID 82 (L): CB 45.655 45.655 42.832 2.823 RESID 82 (L): H 8.684 8.684 8.734 -0.050 RESID 83 (V): N 121.834 121.834 123.554 -1.720 RESID 83 (V): HA 5.269 5.269 5.440 -0.171 RESID 83 (V): C 174.766 174.766 175.230 -0.464 RESID 83 (V): CA 61.157 61.157 61.006 0.151 RESID 83 (V): CB 34.923 34.923 33.353 1.570 RESID 83 (V): H 8.670 8.670 9.097 -0.427 RESID 84 (L): N 129.811 129.811 128.824 0.987 RESID 84 (L): HA 5.647 5.647 5.442 0.205 RESID 84 (L): C 175.644 175.644 176.331 -0.687 RESID 84 (L): CA 53.160 53.160 53.020 0.140 RESID 84 (L): CB 46.815 46.815 44.378 2.437 RESID 84 (L): H 10.025 10.025 9.393 0.632 RESID 85 (E): N 125.273 125.273 123.324 1.949 RESID 85 (E): HA 5.293 5.293 5.449 -0.156 RESID 85 (E): C 175.910 175.910 175.621 0.289 RESID 85 (E): CA 54.716 54.716 55.323 -0.607 RESID 85 (E): CB 30.904 30.904 31.592 -0.688 RESID 85 (E): H 9.117 9.117 8.949 0.168 RESID 86 (Y): N 125.299 125.299 126.358 -1.059 RESID 86 (Y): HA 4.825 4.825 4.767 0.058 RESID 86 (Y): C 174.077 174.077 174.488 -0.411 RESID 86 (Y): CA 57.516 57.516 57.681 -0.165 RESID 86 (Y): CB 41.720 41.720 43.099 -1.379 RESID 86 (Y): H 9.056 9.056 9.507 -0.451 RESID 87 (D): N 131.006 131.006 128.111 2.895 RESID 87 (D): HA 3.921 3.921 4.202 -0.281 RESID 87 (D): C 171.773 171.773 175.455 -3.682 RESID 87 (D): CA 54.613 54.613 55.187 -0.574 RESID 87 (D): CB 39.659 39.659 40.366 -0.707 RESID 87 (D): H 9.071 9.071 9.036 0.035 RESID 88 (N): N 109.843 109.843 111.922 -2.079 RESID 88 (N): HA 4.159 4.159 4.343 -0.184 RESID 88 (N): C 173.995 173.995 174.172 -0.177 RESID 88 (N): CA 54.528 54.528 54.982 -0.454 RESID 88 (N): CB 37.383 37.383 37.918 -0.535 RESID 88 (N): H 8.613 8.613 8.838 -0.225 RESID 89 (K): N 119.021 119.021 118.138 0.883 RESID 89 (K): HA 4.714 4.714 4.839 -0.125 RESID 89 (K): C 174.644 174.644 175.358 -0.714 RESID 89 (K): CA 55.133 55.133 55.376 -0.242 RESID 89 (K): CB 36.460 36.460 37.010 -0.550 RESID 89 (K): H 7.903 7.903 8.493 -0.590 RESID 90 (T): N 117.141 117.141 119.146 -2.005 RESID 90 (T): HA 4.819 4.819 5.380 -0.561 RESID 90 (T): C 172.823 172.823 173.965 -1.142 RESID 90 (T): CA 61.745 61.745 61.469 0.276 RESID 90 (T): CB 69.709 69.709 69.975 -0.266 RESID 90 (T): H 8.451 8.451 8.918 -0.467 RESID 91 (Y): N 127.333 127.333 127.060 0.273 RESID 91 (Y): HA 4.620 4.620 4.765 -0.145 RESID 91 (Y): C 174.313 174.313 175.688 -1.375 RESID 91 (Y): CA 56.764 56.764 56.930 -0.166 RESID 91 (Y): CB 41.054 41.054 40.530 0.524 RESID 91 (Y): H 9.552 9.552 9.920 -0.368 RESID 92 (T): N 117.709 117.709 120.023 -2.314 RESID 92 (T): HA 4.941 4.941 4.705 0.236 RESID 92 (T): C 172.464 172.464 173.482 -1.018 RESID 92 (T): CA 61.320 61.320 62.115 -0.795 RESID 92 (T): CB 69.546 69.546 68.901 0.645 RESID 92 (T): H 8.705 8.705 9.296 -0.592 RESID 93 (Y): N 122.946 122.946 126.528 -3.582 RESID 93 (Y): HA 5.431 5.431 5.416 0.015 RESID 93 (Y): C 174.846 174.846 175.215 -0.369 RESID 93 (Y): CA 55.804 55.804 56.784 -0.980 RESID 93 (Y): CB 42.627 42.627 42.480 0.147 RESID 93 (Y): H 9.381 9.381 9.576 -0.195 RESID 94 (E): N 121.240 121.240 121.283 -0.043 RESID 94 (E): HA 4.901 4.901 5.056 -0.155 RESID 94 (E): C 177.060 177.060 175.675 1.385 RESID 94 (E): CA 54.073 54.073 53.845 0.228 RESID 94 (E): CB 33.787 33.787 34.162 -0.375 RESID 94 (E): H 9.100 9.100 9.346 -0.246 RESID 95 (I): N 128.525 128.525 127.027 1.498 RESID 95 (I): HA 3.737 3.737 4.143 -0.406 RESID 95 (I): C 176.261 176.261 176.763 -0.502 RESID 95 (I): CA 64.664 64.664 62.608 2.056 RESID 95 (I): CB 37.472 37.472 36.222 1.250 RESID 95 (I): H 9.293 9.293 8.463 0.830 RESID 96 (Q): N 127.221 127.221 129.040 -1.819 RESID 96 (Q): HA 4.831 4.831 4.350 0.481 RESID 96 (Q): C 174.674 174.674 176.184 -1.510 RESID 96 (Q): CA 54.632 54.632 57.846 -3.214 RESID 96 (Q): CB 31.165 31.165 29.950 1.215 RESID 96 (Q): H 10.106 10.106 8.762 1.344 RESID 97 (K): N 120.717 120.717 118.069 2.648 RESID 97 (K): HA 4.658 4.658 4.663 -0.005 RESID 97 (K): C 173.200 173.200 174.067 -0.867 RESID 97 (K): CA 56.528 56.528 55.981 0.547 RESID 97 (K): CB 36.462 36.462 35.587 0.875 RESID 97 (K): H 7.958 7.958 7.597 0.361 RESID 98 (I): N 125.089 125.089 123.201 1.888 RESID 98 (I): HA 5.221 5.221 4.750 0.471 RESID 98 (I): C 175.821 175.821 176.017 -0.196 RESID 98 (I): CA 60.078 60.078 60.071 0.007 RESID 98 (I): CB 42.082 42.082 40.206 1.876 RESID 98 (I): H 8.458 8.458 8.547 -0.089 RESID 99 (W): N 129.003 129.003 127.338 1.665 RESID 99 (W): HA 4.661 4.661 4.984 -0.323 RESID 99 (W): C 170.353 170.353 172.948 -2.595 RESID 99 (W): CA 56.388 56.388 55.834 0.554 RESID 99 (W): CB 31.158 31.158 30.533 0.625 RESID 99 (W): H 9.291 9.291 7.973 1.317 RESID 100 (I): N 117.739 117.739 119.982 -2.243 RESID 100 (I): HA 4.616 4.616 4.783 -0.167 RESID 100 (I): C 176.258 176.258 175.323 0.935 RESID 100 (I): CA 58.973 58.973 60.251 -1.278 RESID 100 (I): CB 40.734 40.734 41.371 -0.637 RESID 100 (I): H 7.778 7.778 8.408 -0.630 RESID 101 (T): N 120.676 120.676 119.738 0.938 RESID 101 (T): HA 4.755 4.755 4.779 -0.024 RESID 101 (T): C 172.069 172.069 172.690 -0.621 RESID 101 (T): CA 57.557 57.557 59.385 -1.828 RESID 101 (T): CB 70.656 70.656 70.949 -0.293 RESID 101 (T): H 8.587 8.587 8.718 -0.131 RESID 102 (H): N 119.885 119.885 119.852 0.033 RESID 102 (H): HA 5.401 5.401 5.043 0.358 RESID 102 (H): C 176.781 176.781 177.002 -0.221 RESID 102 (H): CA 54.482 54.482 57.350 -2.868 RESID 102 (H): CB 31.240 31.240 31.582 -0.342 RESID 102 (H): H 8.194 8.194 8.721 -0.527 RESID 103 (A): N 121.632 121.632 128.387 -6.755 RESID 103 (A): HA 3.710 3.710 4.139 -0.429 RESID 103 (A): C 177.587 177.587 178.118 -0.531 RESID 103 (A): CA 54.899 54.899 54.586 0.313 RESID 103 (A): CB 17.981 17.981 19.087 -1.105 RESID 103 (A): H 8.405 8.405 8.399 0.006 RESID 104 (D): N 114.513 114.513 116.131 -1.618 RESID 104 (D): HA 4.603 4.603 4.734 -0.131 RESID 104 (D): C 175.283 175.283 175.530 -0.247 RESID 104 (D): CA 53.070 53.070 54.377 -1.307 RESID 104 (D): CB 40.034 40.034 40.649 -0.615 RESID 104 (D): H 8.314 8.314 7.999 0.315 RESID 105 (D): N 119.184 119.184 121.093 -1.909 RESID 105 (D): HA 4.170 4.170 4.712 -0.542 RESID 105 (D): C 177.674 177.674 177.029 0.645 RESID 105 (D): CA 54.268 54.268 53.336 0.932 RESID 105 (D): CB 39.846 39.846 40.854 -1.008 RESID 105 (D): H 7.043 7.043 7.803 -0.760 RESID 106 (R): N 127.998 127.998 127.004 0.994 RESID 106 (R): HA 4.368 4.368 4.102 0.266 RESID 106 (R): C 177.709 177.709 177.773 -0.064 RESID 106 (R): CA 55.888 55.888 58.369 -2.481 RESID 106 (R): CB 29.264 29.264 29.226 0.038 RESID 106 (R): H 8.921 8.921 8.053 0.868 RESID 107 (T): N 111.880 111.880 111.911 -0.031 RESID 107 (T): HA 4.139 4.139 4.061 0.078 RESID 107 (T): C 173.548 173.548 175.453 -1.905 RESID 107 (T): CA 62.350 62.350 64.904 -2.554 RESID 107 (T): CB 68.935 68.935 68.364 0.571 RESID 107 (T): H 8.857 8.857 8.067 0.790 RESID 108 (V): N 118.971 118.971 117.385 1.586 RESID 108 (V): HA 3.942 3.942 4.329 -0.387 RESID 108 (V): C 176.853 176.853 175.371 1.482 RESID 108 (V): CA 63.878 63.878 63.227 0.651 RESID 108 (V): CB 32.470 32.470 33.092 -0.622 RESID 108 (V): H 6.811 6.811 7.419 -0.608 RESID 109 (I): N 120.334 120.334 118.754 1.580 RESID 109 (I): HA 3.438 3.438 4.046 -0.608 RESID 109 (I): C 173.191 173.191 176.674 -3.483 RESID 109 (I): CA 60.963 60.963 60.087 0.876 RESID 109 (I): CB 33.933 33.933 37.191 -3.257 RESID 109 (I): H 8.053 8.053 8.233 -0.180 RESID 110 (I): N 118.981 118.981 119.518 -0.537 RESID 110 (I): HA 4.542 4.542 4.397 0.145 RESID 110 (I): C 174.405 174.405 174.622 -0.217 RESID 110 (I): CA 57.932 57.932 59.334 -1.402 RESID 110 (I): CB 42.146 42.146 38.075 4.072 RESID 110 (I): H 6.877 6.877 7.676 -0.799 RESID 111 (K): N 123.307 123.307 119.041 4.266 RESID 111 (K): HA 4.609 4.609 4.876 -0.267 RESID 111 (K): C 176.528 176.528 176.043 0.485 RESID 111 (K): CA 56.695 56.695 55.499 1.196 RESID 111 (K): CB 33.092 33.092 34.265 -1.173 RESID 111 (K): H 8.492 8.492 8.153 0.339 RESID 112 (K): N 121.425 121.425 121.919 -0.494 RESID 112 (K): HA 4.706 4.706 4.478 0.228 RESID 112 (K): C 175.996 175.996 175.663 0.333 RESID 112 (K): CA 53.271 53.271 54.238 -0.967 RESID 112 (K): CB 36.089 36.089 33.616 2.473 RESID 112 (K): H 8.351 8.351 8.694 -0.343 RESID 113 (E): N 119.533 119.533 119.911 -0.378 RESID 113 (E): HA 4.372 4.372 4.475 -0.103 RESID 113 (E): C 174.477 174.477 175.267 -0.790 RESID 113 (E): CA 55.175 55.175 56.090 -0.915 RESID 113 (E): CB 29.097 29.097 30.373 -1.276 RESID 113 (E): H 8.815 8.815 8.778 0.037 RESID 114 (E): N 117.843 117.843 117.537 0.306 RESID 114 (E): HA 4.701 4.701 4.737 -0.036 RESID 114 (E): C 172.378 172.378 173.896 -1.518 RESID 114 (E): CA 52.633 52.633 53.834 -1.201 RESID 114 (E): CB 30.487 30.487 30.055 0.432 RESID 114 (E): H 7.426 7.426 7.776 -0.350 RESID 115 (P): HA 4.725 4.725 4.816 -0.091 RESID 115 (P): CA 62.352 62.352 63.132 -0.780 RESID 115 (P): CB 30.706 30.706 31.092 -0.386 RESID 116 (I): N 130.464 130.464 123.504 6.960 RESID 116 (I): HA 4.785 4.785 4.875 -0.090 RESID 116 (I): C 172.992 172.992 174.523 -1.531 RESID 116 (I): CA 56.976 56.976 58.465 -1.488 RESID 116 (I): CB 41.420 41.420 41.373 0.046 RESID 116 (I): H 7.830 7.830 8.089 -0.259 RESID 117 (L): N 128.504 128.504 129.296 -0.792 RESID 117 (L): HA 5.307 5.307 5.236 0.071 RESID 117 (L): C 174.488 174.488 175.149 -0.661 RESID 117 (L): CA 52.062 52.062 53.276 -1.214 RESID 117 (L): CB 45.447 45.447 44.734 0.713 RESID 117 (L): H 8.838 8.838 9.014 -0.176 RESID 118 (T): N 125.436 125.436 123.132 2.304 RESID 118 (T): HA 5.417 5.417 5.157 0.260 RESID 118 (T): C 173.169 173.169 172.624 0.545 RESID 118 (T): CA 60.596 60.596 61.580 -0.984 RESID 118 (T): CB 68.558 68.558 71.064 -2.506 RESID 118 (T): H 8.938 8.938 9.135 -0.197 RESID 119 (L): N 128.310 128.310 129.481 -1.171 RESID 119 (L): HA 5.103 5.103 4.968 0.135 RESID 119 (L): C 174.404 174.404 175.036 -0.632 RESID 119 (L): CA 52.439 52.439 53.199 -0.760 RESID 119 (L): CB 44.373 44.373 45.086 -0.713 RESID 119 (L): H 9.280 9.280 8.580 0.700 RESID 120 (T): N 117.635 117.635 121.501 -3.866 RESID 120 (T): HA 5.590 5.590 5.643 -0.053 RESID 120 (T): C 172.735 172.735 174.140 -1.405 RESID 120 (T): CA 57.360 57.360 60.172 -2.812 RESID 120 (T): CB 70.136 70.136 69.734 0.402 RESID 120 (T): H 8.640 8.640 9.319 -0.679 RESID 121 (T): N 116.149 116.149 122.910 -6.761 RESID 121 (T): HA 4.766 4.766 5.538 -0.772 RESID 121 (T): C 174.145 174.145 173.533 0.612 RESID 121 (T): CA 59.550 59.550 60.254 -0.704 RESID 121 (T): CB 71.701 71.701 71.475 0.225 RESID 121 (T): H 8.374 8.374 8.458 -0.084 RESID 123 (Y): N 121.847 121.847 120.682 1.165 RESID 123 (Y): H 7.461 7.461 8.207 -0.746 RESID 125 (F): N 120.754 120.754 115.887 4.867 RESID 125 (F): HA 4.420 4.420 4.313 0.107 RESID 125 (F): C 176.083 176.083 176.231 -0.148 RESID 125 (F): CA 58.918 58.918 60.248 -1.330 RESID 125 (F): CB 38.624 38.624 38.006 0.618 RESID 125 (F): H 7.334 7.334 8.483 -1.149 RESID 126 (D): N 114.938 114.938 117.611 -2.673 RESID 126 (D): HA 4.548 4.548 4.350 0.198 RESID 126 (D): C 175.285 175.285 176.673 -1.388 RESID 126 (D): CA 51.974 51.974 52.411 -0.437 RESID 126 (D): CB 39.454 39.454 39.007 0.447 RESID 126 (D): H 8.179 8.179 7.366 0.813 RESID 127 (Y): N 121.170 121.170 120.888 0.282 RESID 127 (Y): HA 3.947 3.947 4.039 -0.092 RESID 127 (Y): C 175.022 175.022 175.298 -0.276 RESID 127 (Y): CA 58.734 58.734 59.770 -1.036 RESID 127 (Y): CB 39.330 39.330 38.755 0.575 RESID 127 (Y): H 7.196 7.196 7.363 -0.167 RESID 128 (I): N 127.293 127.293 118.510 8.783 RESID 128 (I): HA 4.081 4.081 3.333 0.748 RESID 128 (I): C 174.579 174.579 176.045 -1.466 RESID 128 (I): CA 60.165 60.165 62.402 -2.237 RESID 128 (I): CB 37.120 37.120 36.582 0.538 RESID 128 (I): H 7.634 7.634 7.975 -0.341 RESID 129 (G): N 114.862 114.862 115.105 -0.243 RESID 129 (G): C 172.992 172.992 173.018 -0.026 RESID 129 (G): CA 43.458 43.458 44.595 -1.137 RESID 129 (G): H 8.150 8.150 7.577 0.573 RESID 130 (D): N 122.165 122.165 122.655 -0.490 RESID 130 (D): HA 4.639 4.639 4.785 -0.146 RESID 130 (D): C 174.579 174.579 174.662 -0.083 RESID 130 (D): CA 53.344 53.344 52.197 1.147 RESID 130 (D): CB 39.979 39.979 42.181 -2.202 RESID 130 (D): H 8.541 8.541 7.864 0.677 RESID 131 (A): N 129.087 129.087 125.670 3.417 RESID 131 (A): HA 3.673 3.673 4.066 -0.393 RESID 131 (A): C 176.791 176.791 176.847 -0.056 RESID 131 (A): CA 50.186 50.186 51.769 -1.583 RESID 131 (A): CB 17.692 17.692 17.978 -0.286 RESID 131 (A): H 8.280 8.280 8.527 -0.247 RESID 133 (D): N 117.477 117.477 114.893 2.584 RESID 133 (D): HA 5.512 5.512 5.069 0.443 RESID 133 (D): C 175.988 175.988 175.405 0.583 RESID 133 (D): CA 53.067 53.067 53.004 0.063 RESID 133 (D): CB 45.102 45.102 42.991 2.111 RESID 133 (D): H 7.355 7.355 7.754 -0.399 RESID 134 (R): N 120.986 120.986 122.405 -1.419 RESID 134 (R): HA 4.871 4.871 4.809 0.062 RESID 134 (R): C 172.288 172.288 175.172 -2.884 RESID 134 (R): CA 53.958 53.958 54.223 -0.265 RESID 134 (R): CB 33.787 33.787 33.068 0.719 RESID 134 (R): H 9.308 9.308 9.107 0.201 RESID 135 (Y): N 127.342 127.342 125.286 2.056 RESID 135 (Y): HA 4.037 4.037 4.400 -0.363 RESID 135 (Y): C 173.811 173.811 174.286 -0.475 RESID 135 (Y): CA 57.419 57.419 59.130 -1.711 RESID 135 (Y): CB 40.515 40.515 39.611 0.904 RESID 135 (Y): H 8.867 8.867 9.109 -0.242 RESID 136 (I): N 128.458 128.458 127.421 1.037 RESID 136 (I): HA 4.133 4.133 4.725 -0.592 RESID 136 (I): C 173.610 173.610 174.212 -0.602 RESID 136 (I): CA 58.968 58.968 58.225 0.743 RESID 136 (I): CB 40.998 40.998 37.798 3.200 RESID 136 (I): H 8.569 8.569 8.323 0.246 RESID 137 (I): N 123.623 123.623 127.641 -4.018 RESID 137 (I): HA 4.330 4.330 4.149 0.181 RESID 137 (I): C 173.524 173.524 174.699 -1.175 RESID 137 (I): CA 59.873 59.873 58.852 1.022 RESID 137 (I): CB 40.767 40.767 36.936 3.831 RESID 137 (I): H 8.263 8.263 8.553 -0.290 RESID 138 (E): N 127.009 127.009 129.091 -2.082 RESID 138 (E): HA 5.219 5.219 4.798 0.421 RESID 138 (E): C 175.383 175.383 174.728 0.655 RESID 138 (E): CA 54.895 54.895 55.079 -0.184 RESID 138 (E): CB 33.904 33.904 32.344 1.560 RESID 138 (E): H 9.166 9.166 7.966 1.200 RESID 139 (A): N 132.785 132.785 128.277 4.508 RESID 139 (A): HA 5.231 5.231 5.367 -0.136 RESID 139 (A): C 173.789 173.789 175.032 -1.243 RESID 139 (A): CA 50.197 50.197 50.827 -0.630 RESID 139 (A): CB 24.262 24.262 23.485 0.777 RESID 139 (A): H 10.313 10.313 8.755 1.558 RESID 140 (K): N 120.672 120.672 122.534 -1.862 RESID 140 (K): HA 5.062 5.062 5.156 -0.094 RESID 140 (K): C 175.807 175.807 175.058 0.749 RESID 140 (K): CA 54.250 54.250 54.081 0.169 RESID 140 (K): CB 34.937 34.937 36.993 -2.057 RESID 140 (K): H 8.507 8.507 8.656 -0.149 RESID 141 (L): N 126.557 126.557 127.541 -0.984 RESID 141 (L): HA 4.107 4.107 4.251 -0.144 RESID 141 (L): C 177.236 177.236 176.781 0.455 RESID 141 (L): CA 56.169 56.169 55.344 0.825 RESID 141 (L): CB 42.408 42.408 42.524 -0.116 RESID 141 (L): H 7.560 7.560 8.407 -0.847 RESID 142 (T): N 119.454 119.454 121.128 -1.674 RESID 142 (T): HA 4.522 4.522 4.481 0.041 RESID 142 (T): C 175.187 175.187 174.854 0.333 RESID 142 (T): CA 60.915 60.915 61.919 -1.004 RESID 142 (T): CB 69.490 69.490 71.069 -1.579 RESID 142 (T): H 9.562 9.562 8.889 0.673 RESID 143 (G): N 109.946 109.946 109.166 0.780 RESID 143 (G): C 170.713 170.713 171.781 -1.068 RESID 143 (G): CA 45.254 45.254 44.276 0.978 RESID 143 (G): H 7.513 7.513 7.574 -0.061 RESID 144 (S): N 112.778 112.778 114.802 -2.024 RESID 144 (S): HA 5.059 5.059 5.092 -0.033 RESID 144 (S): C 173.178 173.178 172.416 0.762 RESID 144 (S): CA 56.393 56.393 56.724 -0.331 RESID 144 (S): CB 65.587 65.587 66.504 -0.917 RESID 144 (S): H 7.877 7.877 7.897 -0.020 RESID 145 (Y): N 119.351 119.351 120.263 -0.912 RESID 145 (Y): HA 4.755 4.755 4.755 -0.000 RESID 145 (Y): C 174.580 174.580 174.633 -0.053 RESID 145 (Y): CA 56.413 56.413 56.788 -0.375 RESID 145 (Y): CB 40.096 40.096 43.092 -2.996 RESID 145 (Y): H 8.374 8.374 9.058 -0.684 RESID 146 (S): N 117.533 117.533 115.436 2.097 RESID 146 (S): HA 4.564 4.564 4.724 -0.160 RESID 146 (S): CA 58.000 58.000 56.837 1.163 RESID 146 (S): CB 63.905 63.905 65.506 -1.601 RESID 146 (S): H 8.502 8.502 8.422 0.080 N HA C CA CB H RESID 8 (T): -2.768 -0.189 -1.216 0.393 0.457 -0.635 RESID 9 (E): 1.992 0.192 -0.806 -1.945 0.620 0.127 RESID 10 (H): 4.191 -0.051 -0.607 -0.577 -0.246 -0.588 RESID 11 (K): -0.613 0.188 -0.473 -2.293 0.898 0.547 RESID 12 (E): -1.258 0.030 0.690 0.376 -0.705 0.301 RESID 13 (G): 1.387 ----- 0.121 -0.134 ----- 0.350 RESID 14 (E): 0.179 -0.390 0.507 1.724 -1.208 0.429 RESID 15 (K): -1.364 0.427 0.388 -0.452 0.034 -0.076 RESID 16 (V): -0.502 0.223 -0.523 -1.425 1.188 1.028 RESID 17 (A): -0.105 0.071 -0.109 0.785 0.141 0.527 RESID 18 (M): -2.912 0.337 0.365 -0.345 -2.413 -0.132 RESID 19 (L): -0.498 0.106 -0.681 -0.800 -0.093 0.085 RESID 20 (N): 0.630 -0.065 0.630 -0.709 -1.170 0.729 RESID 21 (I): -2.353 -0.005 -0.585 -0.175 -1.615 -0.795 RESID 22 (P): ----- -0.254 ----- 0.323 -0.365 ----- RESID 23 (K): -2.208 -0.180 -0.734 -0.228 0.987 0.788 RESID 24 (L): -3.907 -0.171 -0.427 -1.071 1.713 -1.143 RESID 25 (K): -1.535 -0.135 -0.198 -0.845 -0.892 0.511 RESID 26 (K): -3.870 0.104 -1.133 -0.782 1.709 -1.204 RESID 27 (K): -0.732 0.083 0.285 -0.988 -0.207 -0.170 RESID 28 (F): -1.219 0.061 1.811 -0.424 -1.460 -0.059 RESID 29 (S): 3.989 0.007 -2.022 2.799 0.563 0.238 RESID 30 (I): -4.208 0.516 0.168 -1.485 0.444 -0.523 RESID 31 (Y): 1.537 0.385 -0.517 -0.424 0.025 0.611 RESID 32 (W): -2.380 -0.004 -0.776 -1.857 -1.020 -0.119 RESID 33 (G): 8.167 ----- -0.013 0.431 ----- 0.842 RESID 34 (A): -4.502 -0.015 0.134 -0.682 -0.275 -0.097 RESID 35 (D): -3.795 -0.248 -0.303 -0.478 -1.525 -0.048 RESID 36 (D): -1.267 0.073 0.515 -0.217 -1.199 -0.140 RESID 37 (A): -0.811 -0.061 1.593 0.419 -0.619 0.309 RESID 38 (T): ----- -0.225 ----- 6.010 4.217 0.185 RESID 42 (G): 0.260 ----- ----- 1.341 ----- ----- RESID 43 (V): 3.251 -0.336 -0.232 1.282 0.124 1.067 RESID 44 (G): 1.665 ----- 0.600 0.004 ----- 0.557 RESID 45 (M): 1.372 -0.154 -0.224 -1.106 -0.932 -0.108 RESID 46 (F): 1.702 -0.693 0.753 0.626 0.463 0.094 RESID 47 (V): 4.807 -0.549 0.091 0.473 -0.889 0.413 RESID 48 (S): -0.990 -0.300 0.670 -0.496 -0.646 -0.866 RESID 49 (D): -3.801 0.070 -2.776 -1.176 -1.062 -0.131 RESID 50 (V): -0.547 0.288 -1.299 -2.799 0.446 -0.079 RESID 51 (T): -1.419 0.543 -0.356 -2.116 1.542 -0.409 RESID 52 (T): -4.284 0.102 3.403 -0.669 1.292 -0.235 RESID 53 (T): 0.637 -0.177 2.633 2.591 -2.986 0.615 RESID 54 (P): ----- -0.477 ----- 1.413 -0.959 ----- RESID 55 (S): -10.412 0.369 2.592 0.547 -1.054 -1.096 RESID 56 (G): 0.007 ----- 2.173 -0.305 ----- 0.005 RESID 57 (G): -3.009 ----- -0.441 1.080 ----- -0.961 RESID 58 (G): -1.063 ----- 0.054 -1.305 ----- -0.339 RESID 59 (H): 5.114 0.503 0.224 -2.055 0.094 0.626 RESID 60 (T): 1.864 -0.083 -1.274 -0.670 0.242 0.599 RESID 61 (V): -1.672 -0.297 -0.551 -1.099 -0.097 -0.223 RESID 62 (L): -0.966 -0.153 -0.096 -1.631 -2.685 -0.162 RESID 63 (S): 1.373 -0.240 1.353 -1.367 -0.458 0.678 RESID 64 (G): 1.836 ----- 1.795 0.678 ----- 0.622 RESID 74 (G): ----- ----- -1.910 -0.037 ----- ----- RESID 75 (Q): -2.852 0.056 0.183 -1.221 -0.086 -0.099 RESID 76 (L): -3.462 -0.045 0.256 -0.334 1.353 -0.467 RESID 77 (K): 0.922 0.103 -0.167 -2.729 1.764 1.892 RESID 78 (E): -4.106 -0.855 0.394 0.898 -1.414 -0.061 RESID 79 (K): -1.964 -0.504 -0.271 2.518 -2.586 1.101 RESID 80 (D): -2.263 0.288 0.939 0.456 -0.334 0.333 RESID 81 (T): -3.654 0.392 0.405 -0.316 0.421 -0.161 RESID 82 (L): -6.583 0.151 -1.133 -0.495 2.823 -0.050 RESID 83 (V): -1.720 -0.171 -0.464 0.151 1.570 -0.427 RESID 84 (L): 0.987 0.205 -0.687 0.140 2.437 0.632 RESID 85 (E): 1.949 -0.156 0.289 -0.607 -0.688 0.168 RESID 86 (Y): -1.059 0.058 -0.411 -0.165 -1.379 -0.451 RESID 87 (D): 2.895 -0.281 -3.682 -0.574 -0.707 0.035 RESID 88 (N): -2.079 -0.184 -0.177 -0.454 -0.535 -0.225 RESID 89 (K): 0.883 -0.125 -0.714 -0.242 -0.550 -0.590 RESID 90 (T): -2.005 -0.561 -1.142 0.276 -0.266 -0.467 RESID 91 (Y): 0.273 -0.145 -1.375 -0.166 0.524 -0.368 RESID 92 (T): -2.314 0.236 -1.018 -0.795 0.645 -0.592 RESID 93 (Y): -3.582 0.015 -0.369 -0.980 0.147 -0.195 RESID 94 (E): -0.043 -0.155 1.385 0.228 -0.375 -0.246 RESID 95 (I): 1.498 -0.406 -0.502 2.056 1.250 0.830 RESID 96 (Q): -1.819 0.481 -1.510 -3.214 1.215 1.344 RESID 97 (K): 2.648 -0.005 -0.867 0.547 0.875 0.361 RESID 98 (I): 1.888 0.471 -0.196 0.007 1.876 -0.089 RESID 99 (W): 1.665 -0.323 -2.595 0.554 0.625 1.317 RESID 100 (I): -2.243 -0.167 0.935 -1.278 -0.637 -0.630 RESID 101 (T): 0.938 -0.024 -0.621 -1.828 -0.293 -0.131 RESID 102 (H): 0.033 0.358 -0.221 -2.868 -0.342 -0.527 RESID 103 (A): -6.755 -0.429 -0.531 0.313 -1.105 0.006 RESID 104 (D): -1.618 -0.131 -0.247 -1.307 -0.615 0.315 RESID 105 (D): -1.909 -0.542 0.645 0.932 -1.008 -0.760 RESID 106 (R): 0.994 0.266 -0.064 -2.481 0.038 0.868 RESID 107 (T): -0.031 0.078 -1.905 -2.554 0.571 0.790 RESID 108 (V): 1.586 -0.387 1.482 0.651 -0.622 -0.608 RESID 109 (I): 1.580 -0.608 -3.483 0.876 -3.257 -0.180 RESID 110 (I): -0.537 0.145 -0.217 -1.402 4.072 -0.799 RESID 111 (K): 4.266 -0.267 0.485 1.196 -1.173 0.339 RESID 112 (K): -0.494 0.228 0.333 -0.967 2.473 -0.343 RESID 113 (E): -0.378 -0.103 -0.790 -0.915 -1.276 0.037 RESID 114 (E): 0.306 -0.036 -1.518 -1.201 0.432 -0.350 RESID 115 (P): ----- -0.091 ----- -0.780 -0.386 ----- RESID 116 (I): 6.960 -0.090 -1.531 -1.488 0.046 -0.259 RESID 117 (L): -0.792 0.071 -0.661 -1.214 0.713 -0.176 RESID 118 (T): 2.304 0.260 0.545 -0.984 -2.506 -0.197 RESID 119 (L): -1.171 0.135 -0.632 -0.760 -0.713 0.700 RESID 120 (T): -3.866 -0.053 -1.405 -2.812 0.402 -0.679 RESID 121 (T): -6.761 -0.772 0.612 -0.704 0.225 -0.084 RESID 123 (Y): 1.165 ----- ----- ----- ----- -0.746 RESID 125 (F): 4.867 0.107 -0.148 -1.330 0.618 -1.149 RESID 126 (D): -2.673 0.198 -1.388 -0.437 0.447 0.813 RESID 127 (Y): 0.282 -0.092 -0.276 -1.036 0.575 -0.167 RESID 128 (I): 8.783 0.748 -1.466 -2.237 0.538 -0.341 RESID 129 (G): -0.243 ----- -0.026 -1.137 ----- 0.573 RESID 130 (D): -0.490 -0.146 -0.083 1.147 -2.202 0.677 RESID 131 (A): 3.417 -0.393 -0.056 -1.583 -0.286 -0.247 RESID 133 (D): 2.584 0.443 0.583 0.063 2.111 -0.399 RESID 134 (R): -1.419 0.062 -2.884 -0.265 0.719 0.201 RESID 135 (Y): 2.056 -0.363 -0.475 -1.711 0.904 -0.242 RESID 136 (I): 1.037 -0.592 -0.602 0.743 3.200 0.246 RESID 137 (I): -4.018 0.181 -1.175 1.022 3.831 -0.290 RESID 138 (E): -2.082 0.421 0.655 -0.184 1.560 1.200 RESID 139 (A): 4.508 -0.136 -1.243 -0.630 0.777 1.558 RESID 140 (K): -1.862 -0.094 0.749 0.169 -2.057 -0.149 RESID 141 (L): -0.984 -0.144 0.455 0.825 -0.116 -0.847 RESID 142 (T): -1.674 0.041 0.333 -1.004 -1.579 0.673 RESID 143 (G): 0.780 ----- -1.068 0.978 ----- -0.061 RESID 144 (S): -2.024 -0.033 0.762 -0.331 -0.917 -0.020 RESID 145 (Y): -0.912 -0.000 -0.053 -0.375 -2.996 -0.684 RESID 146 (S): 2.097 -0.160 ----- 1.163 -1.601 0.080 DATA CS_STAT_INFO N RMS: 2.932 ppm Count: 120 Average Difference: 0.349 +/- 2.923 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 134 Average Difference: 0.031 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 1.144 ppm Count: 117 Average Difference: 0.225 +/- 1.126 ppm DATA CS_STAT_INFO CA RMS: 1.338 ppm Count: 124 Average Difference: 0.358 +/- 1.294 ppm DATA CS_STAT_INFO CB RMS: 1.410 ppm Count: 113 Average Difference: 0.030 +/- 1.416 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 120 Average Difference: -0.040 +/- 0.599 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 7 (Q): N 122.485 122.485 123.176 -0.691 RESID 7 (Q): CA 55.218 55.218 57.518 -2.300 RESID 7 (Q): CB 28.842 28.842 29.223 -0.381 RESID 7 (Q): H 8.175 8.175 8.574 -0.399 RESID 8 (T): N 115.244 115.244 111.418 3.826 RESID 8 (T): HA 4.189 4.189 4.527 -0.338 RESID 8 (T): C 173.961 173.961 172.939 1.022 RESID 8 (T): CA 61.486 61.486 61.668 -0.182 RESID 8 (T): CB 69.316 69.316 71.053 -1.737 RESID 8 (T): H 8.027 8.027 8.128 -0.101 RESID 9 (E): N 123.496 123.496 120.937 2.559 RESID 9 (E): HA 4.060 4.060 4.472 -0.412 RESID 9 (E): C 175.555 175.555 175.450 0.105 RESID 9 (E): CA 55.868 55.868 56.081 -0.213 RESID 9 (E): CB 29.611 29.611 31.695 -2.084 RESID 9 (E): H 8.225 8.225 8.506 -0.281 RESID 10 (H): N 119.084 119.084 116.319 2.765 RESID 10 (H): HA 4.384 4.384 3.883 0.501 RESID 10 (H): C 173.742 173.742 173.941 -0.199 RESID 10 (H): CA 53.932 53.932 57.413 -3.481 RESID 10 (H): CB 28.922 28.922 29.497 -0.575 RESID 10 (H): H 7.357 7.357 8.426 -1.069 RESID 11 (K): N 121.509 121.509 120.606 0.903 RESID 11 (K): HA 4.469 4.469 4.459 0.010 RESID 11 (K): C 176.210 176.210 176.662 -0.452 RESID 11 (K): CA 54.245 54.245 56.520 -2.275 RESID 11 (K): CB 33.548 33.548 32.513 1.035 RESID 11 (K): H 8.409 8.409 8.011 0.398 RESID 12 (E): N 123.025 123.025 124.422 -1.397 RESID 12 (E): HA 4.240 4.240 4.199 0.041 RESID 12 (E): C 178.023 178.023 176.943 1.080 RESID 12 (E): CA 58.350 58.350 57.936 0.414 RESID 12 (E): CB 29.254 29.254 29.380 -0.126 RESID 12 (E): H 8.929 8.929 8.990 -0.061 RESID 13 (G): N 113.216 113.216 113.510 -0.294 RESID 13 (G): C 174.141 174.141 174.671 -0.530 RESID 13 (G): CA 45.243 45.243 44.930 0.313 RESID 13 (G): H 9.714 9.714 9.394 0.320 RESID 14 (E): N 120.782 120.782 122.382 -1.600 RESID 14 (E): HA 4.472 4.472 4.733 -0.261 RESID 14 (E): C 176.436 176.436 175.936 0.500 RESID 14 (E): CA 55.641 55.641 54.446 1.195 RESID 14 (E): CB 30.989 30.989 31.162 -0.173 RESID 14 (E): H 8.289 8.289 7.987 0.302 RESID 15 (K): N 125.126 125.126 126.667 -1.541 RESID 15 (K): HA 4.100 4.100 3.824 0.276 RESID 15 (K): C 176.970 176.970 176.689 0.281 RESID 15 (K): CA 57.098 57.098 57.817 -0.719 RESID 15 (K): CB 31.680 31.680 32.054 -0.374 RESID 15 (K): H 8.978 8.978 9.102 -0.124 RESID 16 (V): N 119.214 119.214 121.140 -1.926 RESID 16 (V): HA 4.572 4.572 4.319 0.253 RESID 16 (V): C 174.148 174.148 174.515 -0.367 RESID 16 (V): CA 60.141 60.141 61.851 -1.710 RESID 16 (V): CB 34.881 34.881 33.799 1.082 RESID 16 (V): H 8.976 8.976 7.868 1.108 RESID 17 (A): N 121.368 121.368 121.465 -0.097 RESID 17 (A): HA 5.186 5.186 5.039 0.147 RESID 17 (A): C 174.664 174.664 174.770 -0.106 RESID 17 (A): CA 51.098 51.098 50.573 0.525 RESID 17 (A): CB 22.853 22.853 22.528 0.325 RESID 17 (A): H 8.069 8.069 7.539 0.530 RESID 18 (M): N 116.475 116.475 120.043 -3.568 RESID 18 (M): HA 5.303 5.303 5.026 0.277 RESID 18 (M): C 174.413 174.413 173.880 0.533 RESID 18 (M): CA 53.607 53.607 54.549 -0.942 RESID 18 (M): CB 35.038 35.038 37.250 -2.212 RESID 18 (M): H 8.142 8.142 8.306 -0.164 RESID 19 (L): N 126.244 126.244 126.152 0.092 RESID 19 (L): HA 5.268 5.268 5.178 0.090 RESID 19 (L): C 173.617 173.617 174.195 -0.578 RESID 19 (L): CA 52.851 52.851 53.495 -0.644 RESID 19 (L): CB 44.705 44.705 44.995 -0.289 RESID 19 (L): H 9.369 9.369 9.456 -0.087 RESID 20 (N): N 126.596 126.596 125.421 1.175 RESID 20 (N): HA 5.340 5.340 5.414 -0.074 RESID 20 (N): C 174.316 174.316 173.606 0.710 RESID 20 (N): CA 51.344 51.344 52.022 -0.678 RESID 20 (N): CB 40.972 40.972 42.160 -1.188 RESID 20 (N): H 10.032 10.032 9.442 0.590 RESID 21 (I): N 123.799 123.799 125.036 -1.237 RESID 21 (I): HA 4.829 4.829 4.931 -0.102 RESID 21 (I): C 174.409 174.409 174.788 -0.379 RESID 21 (I): CA 58.243 58.243 58.011 0.232 RESID 21 (I): CB 37.477 37.477 39.225 -1.748 RESID 21 (I): H 8.614 8.614 9.339 -0.725 RESID 22 (P): HA 4.178 4.178 4.402 -0.224 RESID 22 (P): CA 65.629 65.629 65.480 0.149 RESID 22 (P): CB 31.806 31.806 32.415 -0.609 RESID 23 (K): N 118.170 118.170 119.834 -1.664 RESID 23 (K): HA 3.943 3.943 4.136 -0.193 RESID 23 (K): C 177.231 177.231 179.097 -1.866 RESID 23 (K): CA 58.643 58.643 59.023 -0.380 RESID 23 (K): CB 33.171 33.171 31.959 1.212 RESID 23 (K): H 9.365 9.365 8.417 0.948 RESID 24 (L): N 111.984 111.984 116.741 -4.757 RESID 24 (L): HA 4.319 4.319 4.466 -0.147 RESID 24 (L): C 175.562 175.562 175.906 -0.344 RESID 24 (L): CA 52.965 52.965 54.184 -1.220 RESID 24 (L): CB 42.473 42.473 40.937 1.536 RESID 24 (L): H 6.919 6.919 8.126 -1.207 RESID 25 (K): N 115.814 115.814 117.857 -2.043 RESID 25 (K): HA 3.849 3.849 4.020 -0.171 RESID 25 (K): C 175.297 175.297 175.660 -0.363 RESID 25 (K): CA 56.598 56.598 57.419 -0.821 RESID 25 (K): CB 28.918 28.918 30.048 -1.130 RESID 25 (K): H 7.912 7.912 7.340 0.572 RESID 26 (K): N 115.145 115.145 118.955 -3.810 RESID 26 (K): HA 4.559 4.559 4.469 0.090 RESID 26 (K): C 173.961 173.961 174.536 -0.575 RESID 26 (K): CA 53.788 53.788 55.135 -1.347 RESID 26 (K): CB 37.483 37.483 36.704 0.779 RESID 26 (K): H 6.765 6.765 8.200 -1.435 RESID 27 (K): N 119.758 119.758 120.101 -0.343 RESID 27 (K): HA 5.452 5.452 5.283 0.169 RESID 27 (K): C 175.482 175.482 175.396 0.086 RESID 27 (K): CA 53.883 53.883 55.052 -1.169 RESID 27 (K): CB 35.855 35.855 35.855 0.000 RESID 27 (K): H 7.885 7.885 8.146 -0.261 RESID 28 (F): N 119.077 119.077 121.828 -2.751 RESID 28 (F): HA 4.871 4.871 4.804 0.067 RESID 28 (F): C 175.477 175.477 174.461 1.016 RESID 28 (F): CA 56.100 56.100 56.729 -0.629 RESID 28 (F): CB 42.734 42.734 43.562 -0.828 RESID 28 (F): H 9.397 9.397 9.625 -0.228 RESID 29 (S): N 121.189 121.189 118.339 2.850 RESID 29 (S): HA 4.848 4.848 4.537 0.311 RESID 29 (S): C 172.010 172.010 173.512 -1.502 RESID 29 (S): CA 59.961 59.961 57.673 2.288 RESID 29 (S): CB 64.433 64.433 63.282 1.151 RESID 29 (S): H 9.010 9.010 8.801 0.209 RESID 30 (I): N 120.881 120.881 127.093 -6.212 RESID 30 (I): HA 4.942 4.942 4.174 0.768 RESID 30 (I): C 174.874 174.874 174.492 0.382 RESID 30 (I): CA 57.775 57.775 60.185 -2.410 RESID 30 (I): CB 38.001 38.001 38.135 -0.134 RESID 30 (I): H 8.084 8.084 8.302 -0.218 RESID 31 (Y): N 127.573 127.573 126.189 1.384 RESID 31 (Y): HA 5.299 5.299 4.907 0.392 RESID 31 (Y): C 174.806 174.806 175.724 -0.918 RESID 31 (Y): CA 56.120 56.120 56.642 -0.523 RESID 31 (Y): CB 41.139 41.139 41.112 0.027 RESID 31 (Y): H 9.174 9.174 8.495 0.679 RESID 32 (W): N 121.993 121.993 123.278 -1.285 RESID 32 (W): HA 4.583 4.583 4.376 0.207 RESID 32 (W): C 175.194 175.194 176.348 -1.154 RESID 32 (W): CA 57.396 57.396 59.239 -1.843 RESID 32 (W): CB 29.670 29.670 30.507 -0.837 RESID 32 (W): H 9.007 9.007 9.187 -0.180 RESID 33 (G): N 120.470 120.470 112.705 7.765 RESID 33 (G): C 171.936 171.936 171.722 0.214 RESID 33 (G): CA 44.532 44.532 44.163 0.368 RESID 33 (G): H 7.758 7.758 7.333 0.425 RESID 34 (A): N 120.239 120.239 123.827 -3.588 RESID 34 (A): HA 4.447 4.447 4.418 0.029 RESID 34 (A): C 176.174 176.174 176.119 0.055 RESID 34 (A): CA 49.913 49.913 50.849 -0.937 RESID 34 (A): CB 18.955 18.955 21.080 -2.125 RESID 34 (A): H 7.883 7.883 7.949 -0.066 RESID 35 (D): N 118.828 118.828 125.601 -6.773 RESID 35 (D): HA 4.450 4.450 4.659 -0.209 RESID 35 (D): C 175.990 175.990 175.850 0.140 RESID 35 (D): CA 53.030 53.030 53.704 -0.674 RESID 35 (D): CB 41.508 41.508 41.849 -0.341 RESID 35 (D): H 7.944 7.944 8.436 -0.492 RESID 36 (D): N 121.051 121.051 122.415 -1.364 RESID 36 (D): HA 4.335 4.335 4.566 -0.231 RESID 36 (D): C 177.296 177.296 176.640 0.656 RESID 36 (D): CA 55.183 55.183 54.149 1.034 RESID 36 (D): CB 39.837 39.837 40.741 -0.904 RESID 36 (D): H 8.509 8.509 8.458 0.051 RESID 37 (A): N 119.568 119.568 121.991 -2.423 RESID 37 (A): HA 4.060 4.060 4.244 -0.184 RESID 37 (A): C 179.598 179.598 177.886 1.712 RESID 37 (A): CA 53.967 53.967 53.492 0.475 RESID 37 (A): CB 18.009 18.009 18.771 -0.762 RESID 37 (A): H 8.169 8.169 7.526 0.643 RESID 38 (T): HA 3.850 3.850 4.281 -0.431 RESID 38 (T): CA 68.437 68.437 61.352 7.085 RESID 38 (T): CB 72.916 72.916 69.588 3.328 RESID 38 (T): H 7.621 7.621 7.645 -0.024 RESID 42 (G): N 106.310 106.310 106.768 -0.458 RESID 42 (G): CA 46.480 46.480 46.298 0.182 RESID 43 (V): N 121.961 121.961 122.505 -0.544 RESID 43 (V): HA 4.481 4.481 4.797 -0.316 RESID 43 (V): C 174.308 174.308 175.846 -1.538 RESID 43 (V): CA 61.079 61.079 60.516 0.563 RESID 43 (V): CB 32.911 32.911 29.842 3.069 RESID 43 (V): H 8.247 8.247 7.879 0.368 RESID 44 (G): N 114.325 114.325 114.351 -0.026 RESID 44 (G): C 172.465 172.465 171.997 0.468 RESID 44 (G): CA 43.458 43.458 43.993 -0.535 RESID 44 (G): H 9.063 9.063 8.185 0.878 RESID 45 (M): N 125.031 125.031 120.724 4.307 RESID 45 (M): HA 4.742 4.742 5.144 -0.402 RESID 45 (M): C 173.873 173.873 174.204 -0.331 RESID 45 (M): CA 54.084 54.084 53.571 0.513 RESID 45 (M): CB 34.548 34.548 35.548 -1.000 RESID 45 (M): H 8.966 8.966 8.901 0.065 RESID 46 (F): N 127.637 127.637 126.005 1.632 RESID 46 (F): HA 3.611 3.611 4.174 -0.563 RESID 46 (F): C 175.023 175.023 174.463 0.560 RESID 46 (F): CA 59.286 59.286 59.003 0.283 RESID 46 (F): CB 40.644 40.644 39.580 1.064 RESID 46 (F): H 8.790 8.790 7.926 0.864 RESID 47 (V): N 130.695 130.695 128.059 2.636 RESID 47 (V): HA 3.663 3.663 4.033 -0.370 RESID 47 (V): C 174.235 174.235 174.584 -0.349 RESID 47 (V): CA 61.455 61.455 62.063 -0.608 RESID 47 (V): CB 32.002 32.002 32.111 -0.109 RESID 47 (V): H 7.942 7.942 7.747 0.195 RESID 48 (S): N 120.391 120.391 123.254 -2.863 RESID 48 (S): HA 4.626 4.626 4.806 -0.180 RESID 48 (S): C 173.167 173.167 173.246 -0.079 RESID 48 (S): CA 57.384 57.384 56.712 0.672 RESID 48 (S): CB 65.720 65.720 65.672 0.048 RESID 48 (S): H 7.971 7.971 8.893 -0.922 RESID 49 (D): N 117.498 117.498 120.054 -2.556 RESID 49 (D): HA 4.603 4.603 4.660 -0.057 RESID 49 (D): C 174.539 174.539 176.709 -2.170 RESID 49 (D): CA 55.222 55.222 55.662 -0.440 RESID 49 (D): CB 40.206 40.206 41.167 -0.961 RESID 49 (D): H 8.701 8.701 8.781 -0.080 RESID 50 (V): N 109.465 109.465 109.592 -0.127 RESID 50 (V): HA 4.455 4.455 4.486 -0.031 RESID 50 (V): C 174.487 174.487 175.836 -1.349 RESID 50 (V): CA 60.840 60.840 61.868 -1.028 RESID 50 (V): CB 32.067 32.067 32.705 -0.637 RESID 50 (V): H 7.770 7.770 7.590 0.180 RESID 51 (T): N 110.572 110.572 115.908 -5.336 RESID 51 (T): HA 5.293 5.293 4.389 0.904 RESID 51 (T): C 174.591 174.591 174.717 -0.126 RESID 51 (T): CA 58.487 58.487 61.875 -3.388 RESID 51 (T): CB 71.674 71.674 69.549 2.124 RESID 51 (T): H 7.095 7.095 7.763 -0.668 RESID 52 (T): N 109.706 109.706 118.127 -8.421 RESID 52 (T): HA 4.988 4.988 4.827 0.161 RESID 52 (T): C 177.060 177.060 173.015 4.045 RESID 52 (T): CA 59.777 59.777 60.299 -0.522 RESID 52 (T): CB 72.911 72.911 71.148 1.763 RESID 52 (T): H 8.836 8.836 8.735 0.101 RESID 53 (T): N 113.970 113.970 114.481 -0.511 RESID 53 (T): HA 4.601 4.601 4.802 -0.201 RESID 53 (T): C 176.085 176.085 173.169 2.916 RESID 53 (T): CA 60.920 60.920 58.363 2.557 RESID 53 (T): CB 67.192 67.192 69.919 -2.727 RESID 53 (T): H 8.857 8.857 8.373 0.484 RESID 54 (P): HA 4.023 4.023 4.482 -0.459 RESID 54 (P): CA 64.658 64.658 62.729 1.929 RESID 54 (P): CB 29.665 29.665 30.288 -0.623 RESID 55 (S): N 105.932 105.932 117.082 -11.150 RESID 55 (S): HA 4.448 4.448 4.121 0.327 RESID 55 (S): C 176.253 176.253 173.738 2.515 RESID 55 (S): CA 58.086 58.086 57.011 1.075 RESID 55 (S): CB 62.950 62.950 64.258 -1.308 RESID 55 (S): H 6.879 6.879 7.811 -0.932 RESID 56 (G): N 109.826 109.826 108.525 1.301 RESID 56 (G): C 175.832 175.832 174.375 1.457 RESID 56 (G): CA 45.213 45.213 45.157 0.056 RESID 56 (G): H 7.733 7.733 7.399 0.334 RESID 57 (G): N 105.805 105.805 110.739 -4.934 RESID 57 (G): C 172.905 172.905 173.547 -0.642 RESID 57 (G): CA 46.480 46.480 45.533 0.947 RESID 57 (G): H 7.481 7.481 8.676 -1.195 RESID 58 (G): N 109.086 109.086 108.520 0.566 RESID 58 (G): C 172.807 172.807 172.563 0.244 RESID 58 (G): CA 43.642 43.642 44.236 -0.595 RESID 58 (G): H 7.549 7.549 7.775 -0.226 RESID 59 (H): N 127.776 127.776 121.764 6.012 RESID 59 (H): HA 5.162 5.162 4.700 0.462 RESID 59 (H): C 174.930 174.930 174.328 0.602 RESID 59 (H): CA 52.820 52.820 55.080 -2.260 RESID 59 (H): CB 30.250 30.250 30.306 -0.056 RESID 59 (H): H 9.517 9.517 8.779 0.738 RESID 60 (T): N 127.768 127.768 125.063 2.705 RESID 60 (T): HA 4.870 4.870 5.024 -0.154 RESID 60 (T): C 171.847 171.847 173.036 -1.189 RESID 60 (T): CA 61.358 61.358 61.395 -0.037 RESID 60 (T): CB 69.821 69.821 70.260 -0.439 RESID 60 (T): H 9.769 9.769 9.163 0.606 RESID 61 (V): N 126.493 126.493 127.710 -1.217 RESID 61 (V): HA 4.641 4.641 5.027 -0.386 RESID 61 (V): C 173.794 173.794 174.605 -0.811 RESID 61 (V): CA 59.808 59.808 60.460 -0.652 RESID 61 (V): CB 33.334 33.334 33.801 -0.467 RESID 61 (V): H 8.534 8.534 8.679 -0.145 RESID 62 (L): N 126.342 126.342 127.997 -1.655 RESID 62 (L): HA 5.345 5.345 4.869 0.476 RESID 62 (L): C 175.554 175.554 175.181 0.373 RESID 62 (L): CA 51.143 51.143 53.200 -2.057 RESID 62 (L): CB 43.344 43.344 44.826 -1.482 RESID 62 (L): H 9.284 9.284 9.379 -0.095 RESID 63 (S): N 116.370 116.370 117.313 -0.943 RESID 63 (S): HA 5.328 5.328 5.708 -0.380 RESID 63 (S): C 174.576 174.576 173.559 1.017 RESID 63 (S): CA 54.893 54.893 56.061 -1.168 RESID 63 (S): CB 64.901 64.901 65.021 -0.120 RESID 63 (S): H 9.117 9.117 8.580 0.537 RESID 64 (G): N 111.783 111.783 114.210 -2.427 RESID 64 (G): C 173.058 173.058 172.450 0.608 RESID 64 (G): CA 45.547 45.547 45.182 0.365 RESID 64 (G): H 8.723 8.723 8.536 0.187 RESID 74 (G): C 173.703 173.703 175.567 -1.864 RESID 74 (G): CA 45.507 45.507 45.741 -0.234 RESID 75 (Q): N 116.093 116.093 119.588 -3.495 RESID 75 (Q): HA 4.229 4.229 4.151 0.078 RESID 75 (Q): C 177.319 177.319 176.870 0.449 RESID 75 (Q): CA 56.016 56.016 57.527 -1.511 RESID 75 (Q): CB 29.310 29.310 29.372 -0.062 RESID 75 (Q): H 7.598 7.598 7.883 -0.285 RESID 76 (L): N 117.894 117.894 116.849 1.045 RESID 76 (L): HA 4.373 4.373 4.455 -0.082 RESID 76 (L): C 175.639 175.639 175.070 0.569 RESID 76 (L): CA 54.578 54.578 54.923 -0.345 RESID 76 (L): CB 41.720 41.720 40.508 1.212 RESID 76 (L): H 7.285 7.285 7.692 -0.407 RESID 77 (K): N 122.287 122.287 121.316 0.971 RESID 77 (K): HA 4.545 4.545 4.421 0.124 RESID 77 (K): C 175.553 175.553 176.729 -1.176 RESID 77 (K): CA 53.336 53.336 56.549 -3.213 RESID 77 (K): CB 36.380 36.380 33.847 2.533 RESID 77 (K): H 9.513 9.513 7.520 1.993 RESID 78 (E): N 118.949 118.949 122.640 -3.691 RESID 78 (E): HA 3.523 3.523 4.387 -0.864 RESID 78 (E): C 177.053 177.053 177.081 -0.028 RESID 78 (E): CA 59.205 59.205 58.708 0.497 RESID 78 (E): CB 28.284 28.284 29.324 -1.040 RESID 78 (E): H 8.900 8.900 8.873 0.027 RESID 79 (K): N 114.843 114.843 116.451 -1.608 RESID 79 (K): HA 3.751 3.751 4.259 -0.508 RESID 79 (K): C 176.434 176.434 176.547 -0.113 RESID 79 (K): CA 59.231 59.231 56.542 2.689 RESID 79 (K): CB 29.657 29.657 32.220 -2.563 RESID 79 (K): H 8.909 8.909 7.859 1.050 RESID 80 (D): N 119.664 119.664 120.102 -0.438 RESID 80 (D): HA 4.946 4.946 4.670 0.276 RESID 80 (D): C 175.886 175.886 174.631 1.255 RESID 80 (D): CA 55.661 55.661 54.428 1.233 RESID 80 (D): CB 41.782 41.782 42.598 -0.816 RESID 80 (D): H 8.052 8.052 7.748 0.304 RESID 81 (T): N 111.597 111.597 111.444 0.153 RESID 81 (T): HA 5.321 5.321 4.960 0.361 RESID 81 (T): C 174.221 174.221 173.386 0.835 RESID 81 (T): CA 61.103 61.103 60.357 0.746 RESID 81 (T): CB 71.264 71.264 72.503 -1.239 RESID 81 (T): H 8.083 8.083 8.015 0.068 RESID 82 (L): N 120.358 120.358 123.618 -3.260 RESID 82 (L): HA 4.836 4.836 4.887 -0.051 RESID 82 (L): C 174.850 174.850 175.263 -0.413 RESID 82 (L): CA 53.721 53.721 53.788 -0.068 RESID 82 (L): CB 45.655 45.655 45.142 0.513 RESID 82 (L): H 8.684 8.684 9.121 -0.437 RESID 83 (V): N 121.834 121.834 123.735 -1.901 RESID 83 (V): HA 5.269 5.269 5.382 -0.113 RESID 83 (V): C 174.766 174.766 174.962 -0.196 RESID 83 (V): CA 61.157 61.157 60.153 1.004 RESID 83 (V): CB 34.923 34.923 32.961 1.962 RESID 83 (V): H 8.670 8.670 9.259 -0.589 RESID 84 (L): N 129.811 129.811 128.183 1.628 RESID 84 (L): HA 5.647 5.647 5.348 0.299 RESID 84 (L): C 175.644 175.644 176.140 -0.496 RESID 84 (L): CA 53.160 53.160 53.259 -0.099 RESID 84 (L): CB 46.815 46.815 44.814 2.001 RESID 84 (L): H 10.025 10.025 9.179 0.846 RESID 85 (E): N 125.273 125.273 123.988 1.285 RESID 85 (E): HA 5.293 5.293 5.434 -0.141 RESID 85 (E): C 175.910 175.910 175.364 0.546 RESID 85 (E): CA 54.716 54.716 54.831 -0.115 RESID 85 (E): CB 30.904 30.904 31.412 -0.508 RESID 85 (E): H 9.117 9.117 9.040 0.077 RESID 86 (Y): N 125.299 125.299 126.931 -1.632 RESID 86 (Y): HA 4.825 4.825 4.769 0.056 RESID 86 (Y): C 174.077 174.077 174.769 -0.692 RESID 86 (Y): CA 57.516 57.516 57.828 -0.312 RESID 86 (Y): CB 41.720 41.720 41.924 -0.204 RESID 86 (Y): H 9.056 9.056 9.319 -0.263 RESID 87 (D): N 131.006 131.006 129.140 1.866 RESID 87 (D): HA 3.921 3.921 4.175 -0.254 RESID 87 (D): C 171.773 171.773 175.879 -4.106 RESID 87 (D): CA 54.613 54.613 54.729 -0.116 RESID 87 (D): CB 39.659 39.659 40.082 -0.423 RESID 87 (D): H 9.071 9.071 8.790 0.281 RESID 88 (N): N 109.843 109.843 109.681 0.162 RESID 88 (N): HA 4.159 4.159 4.287 -0.128 RESID 88 (N): C 173.995 173.995 174.084 -0.089 RESID 88 (N): CA 54.528 54.528 55.099 -0.571 RESID 88 (N): CB 37.383 37.383 38.336 -0.953 RESID 88 (N): H 8.613 8.613 8.835 -0.223 RESID 89 (K): N 119.021 119.021 119.213 -0.192 RESID 89 (K): HA 4.714 4.714 4.778 -0.064 RESID 89 (K): C 174.644 174.644 175.307 -0.663 RESID 89 (K): CA 55.133 55.133 55.677 -0.544 RESID 89 (K): CB 36.460 36.460 35.535 0.925 RESID 89 (K): H 7.903 7.903 7.716 0.187 RESID 90 (T): N 117.141 117.141 119.905 -2.764 RESID 90 (T): HA 4.819 4.819 5.393 -0.574 RESID 90 (T): C 172.823 172.823 174.128 -1.305 RESID 90 (T): CA 61.745 61.745 62.125 -0.380 RESID 90 (T): CB 69.709 69.709 69.887 -0.178 RESID 90 (T): H 8.451 8.451 8.467 -0.016 RESID 91 (Y): N 127.333 127.333 127.954 -0.621 RESID 91 (Y): HA 4.620 4.620 4.735 -0.115 RESID 91 (Y): C 174.313 174.313 175.935 -1.622 RESID 91 (Y): CA 56.764 56.764 56.944 -0.180 RESID 91 (Y): CB 41.054 41.054 40.757 0.298 RESID 91 (Y): H 9.552 9.552 9.916 -0.364 RESID 92 (T): N 117.709 117.709 119.259 -1.550 RESID 92 (T): HA 4.941 4.941 4.742 0.199 RESID 92 (T): C 172.464 172.464 173.203 -0.739 RESID 92 (T): CA 61.320 61.320 61.448 -0.128 RESID 92 (T): CB 69.546 69.546 68.731 0.815 RESID 92 (T): H 8.705 8.705 8.941 -0.236 RESID 93 (Y): N 122.946 122.946 125.885 -2.939 RESID 93 (Y): HA 5.431 5.431 5.440 -0.009 RESID 93 (Y): C 174.846 174.846 175.167 -0.321 RESID 93 (Y): CA 55.804 55.804 56.536 -0.732 RESID 93 (Y): CB 42.627 42.627 42.373 0.254 RESID 93 (Y): H 9.381 9.381 9.725 -0.344 RESID 94 (E): N 121.240 121.240 121.031 0.209 RESID 94 (E): HA 4.901 4.901 4.913 -0.012 RESID 94 (E): C 177.060 177.060 175.329 1.731 RESID 94 (E): CA 54.073 54.073 54.113 -0.040 RESID 94 (E): CB 33.787 33.787 34.340 -0.553 RESID 94 (E): H 9.100 9.100 9.329 -0.229 RESID 95 (I): N 128.525 128.525 126.828 1.697 RESID 95 (I): HA 3.737 3.737 4.151 -0.414 RESID 95 (I): C 176.261 176.261 176.725 -0.464 RESID 95 (I): CA 64.664 64.664 63.017 1.647 RESID 95 (I): CB 37.472 37.472 36.582 0.890 RESID 95 (I): H 9.293 9.293 8.449 0.844 RESID 96 (Q): N 127.221 127.221 128.256 -1.035 RESID 96 (Q): HA 4.831 4.831 4.428 0.403 RESID 96 (Q): C 174.674 174.674 176.123 -1.449 RESID 96 (Q): CA 54.632 54.632 57.193 -2.561 RESID 96 (Q): CB 31.165 31.165 30.142 1.023 RESID 96 (Q): H 10.106 10.106 8.573 1.533 RESID 97 (K): N 120.717 120.717 119.066 1.651 RESID 97 (K): HA 4.658 4.658 4.646 0.012 RESID 97 (K): C 173.200 173.200 174.387 -1.187 RESID 97 (K): CA 56.528 56.528 55.830 0.698 RESID 97 (K): CB 36.462 36.462 35.609 0.853 RESID 97 (K): H 7.958 7.958 7.619 0.339 RESID 98 (I): N 125.089 125.089 124.826 0.263 RESID 98 (I): HA 5.221 5.221 4.585 0.636 RESID 98 (I): C 175.821 175.821 175.649 0.172 RESID 98 (I): CA 60.078 60.078 60.544 -0.466 RESID 98 (I): CB 42.082 42.082 39.703 2.379 RESID 98 (I): H 8.458 8.458 8.679 -0.221 RESID 99 (W): N 129.003 129.003 127.495 1.508 RESID 99 (W): HA 4.661 4.661 4.952 -0.291 RESID 99 (W): C 170.353 170.353 172.853 -2.500 RESID 99 (W): CA 56.388 56.388 55.565 0.823 RESID 99 (W): CB 31.158 31.158 30.557 0.601 RESID 99 (W): H 9.291 9.291 8.278 1.012 RESID 100 (I): N 117.739 117.739 119.864 -2.125 RESID 100 (I): HA 4.616 4.616 4.508 0.108 RESID 100 (I): C 176.258 176.258 175.309 0.949 RESID 100 (I): CA 58.973 58.973 60.268 -1.295 RESID 100 (I): CB 40.734 40.734 40.791 -0.057 RESID 100 (I): H 7.778 7.778 8.345 -0.567 RESID 101 (T): N 120.676 120.676 120.363 0.313 RESID 101 (T): HA 4.755 4.755 4.792 -0.037 RESID 101 (T): C 172.069 172.069 172.875 -0.806 RESID 101 (T): CA 57.557 57.557 59.978 -2.421 RESID 101 (T): CB 70.656 70.656 71.279 -0.623 RESID 101 (T): H 8.587 8.587 8.486 0.101 RESID 102 (H): N 119.885 119.885 119.449 0.436 RESID 102 (H): HA 5.401 5.401 4.591 0.810 RESID 102 (H): C 176.781 176.781 176.878 -0.097 RESID 102 (H): CA 54.482 54.482 58.343 -3.861 RESID 102 (H): CB 31.240 31.240 30.375 0.865 RESID 102 (H): H 8.194 8.194 8.794 -0.600 RESID 103 (A): N 121.632 121.632 125.260 -3.628 RESID 103 (A): HA 3.710 3.710 4.230 -0.520 RESID 103 (A): C 177.587 177.587 177.415 0.172 RESID 103 (A): CA 54.899 54.899 54.572 0.327 RESID 103 (A): CB 17.981 17.981 19.085 -1.104 RESID 103 (A): H 8.405 8.405 8.587 -0.182 RESID 104 (D): N 114.513 114.513 116.230 -1.717 RESID 104 (D): HA 4.603 4.603 4.669 -0.066 RESID 104 (D): C 175.283 175.283 175.345 -0.062 RESID 104 (D): CA 53.070 53.070 53.749 -0.679 RESID 104 (D): CB 40.034 40.034 40.517 -0.483 RESID 104 (D): H 8.314 8.314 8.342 -0.028 RESID 105 (D): N 119.184 119.184 121.475 -2.291 RESID 105 (D): HA 4.170 4.170 4.714 -0.544 RESID 105 (D): C 177.674 177.674 176.996 0.678 RESID 105 (D): CA 54.268 54.268 53.872 0.396 RESID 105 (D): CB 39.846 39.846 40.921 -1.075 RESID 105 (D): H 7.043 7.043 7.611 -0.568 RESID 106 (R): N 127.998 127.998 127.147 0.851 RESID 106 (R): HA 4.368 4.368 4.038 0.330 RESID 106 (R): C 177.709 177.709 177.358 0.351 RESID 106 (R): CA 55.888 55.888 59.255 -3.367 RESID 106 (R): CB 29.264 29.264 29.723 -0.459 RESID 106 (R): H 8.921 8.921 7.916 1.005 RESID 107 (T): N 111.880 111.880 112.093 -0.213 RESID 107 (T): HA 4.139 4.139 4.029 0.110 RESID 107 (T): C 173.548 173.548 175.449 -1.901 RESID 107 (T): CA 62.350 62.350 64.803 -2.453 RESID 107 (T): CB 68.935 68.935 68.016 0.919 RESID 107 (T): H 8.857 8.857 8.294 0.563 RESID 108 (V): N 118.971 118.971 116.152 2.819 RESID 108 (V): HA 3.942 3.942 4.276 -0.334 RESID 108 (V): C 176.853 176.853 175.358 1.495 RESID 108 (V): CA 63.878 63.878 62.254 1.624 RESID 108 (V): CB 32.470 32.470 32.663 -0.193 RESID 108 (V): H 6.811 6.811 7.398 -0.587 RESID 109 (I): N 120.334 120.334 118.385 1.949 RESID 109 (I): HA 3.438 3.438 4.074 -0.636 RESID 109 (I): C 173.191 173.191 175.239 -2.048 RESID 109 (I): CA 60.963 60.963 59.667 1.296 RESID 109 (I): CB 33.933 33.933 36.285 -2.352 RESID 109 (I): H 8.053 8.053 8.110 -0.057 RESID 110 (I): N 118.981 118.981 119.418 -0.437 RESID 110 (I): HA 4.542 4.542 4.441 0.101 RESID 110 (I): C 174.405 174.405 174.614 -0.209 RESID 110 (I): CA 57.932 57.932 58.930 -0.998 RESID 110 (I): CB 42.146 42.146 38.652 3.494 RESID 110 (I): H 6.877 6.877 7.555 -0.678 RESID 111 (K): N 123.307 123.307 119.619 3.688 RESID 111 (K): HA 4.609 4.609 4.684 -0.075 RESID 111 (K): C 176.528 176.528 176.118 0.410 RESID 111 (K): CA 56.695 56.695 55.576 1.119 RESID 111 (K): CB 33.092 33.092 33.795 -0.703 RESID 111 (K): H 8.492 8.492 8.078 0.414 RESID 112 (K): N 121.425 121.425 122.795 -1.370 RESID 112 (K): HA 4.706 4.706 4.503 0.203 RESID 112 (K): C 175.996 175.996 175.248 0.748 RESID 112 (K): CA 53.271 53.271 55.603 -2.332 RESID 112 (K): CB 36.089 36.089 35.098 0.991 RESID 112 (K): H 8.351 8.351 8.743 -0.392 RESID 113 (E): N 119.533 119.533 122.631 -3.098 RESID 113 (E): HA 4.372 4.372 4.192 0.180 RESID 113 (E): C 174.477 174.477 175.750 -1.273 RESID 113 (E): CA 55.175 55.175 56.271 -1.096 RESID 113 (E): CB 29.097 29.097 29.797 -0.701 RESID 113 (E): H 8.815 8.815 8.830 -0.015 RESID 114 (E): N 117.843 117.843 117.319 0.524 RESID 114 (E): HA 4.701 4.701 4.683 0.018 RESID 114 (E): C 172.378 172.378 174.040 -1.662 RESID 114 (E): CA 52.633 52.633 52.923 -0.290 RESID 114 (E): CB 30.487 30.487 30.657 -0.170 RESID 114 (E): H 7.426 7.426 7.660 -0.234 RESID 115 (P): HA 4.725 4.725 5.004 -0.279 RESID 115 (P): CA 62.352 62.352 62.968 -0.616 RESID 115 (P): CB 30.706 30.706 31.286 -0.580 RESID 116 (I): N 130.464 130.464 123.966 6.498 RESID 116 (I): HA 4.785 4.785 4.889 -0.104 RESID 116 (I): C 172.992 172.992 174.262 -1.270 RESID 116 (I): CA 56.976 56.976 58.710 -1.734 RESID 116 (I): CB 41.420 41.420 41.932 -0.512 RESID 116 (I): H 7.830 7.830 8.329 -0.499 RESID 117 (L): N 128.504 128.504 128.854 -0.350 RESID 117 (L): HA 5.307 5.307 5.139 0.168 RESID 117 (L): C 174.488 174.488 175.086 -0.598 RESID 117 (L): CA 52.062 52.062 53.093 -1.031 RESID 117 (L): CB 45.447 45.447 44.325 1.121 RESID 117 (L): H 8.838 8.838 8.978 -0.140 RESID 118 (T): N 125.436 125.436 123.461 1.975 RESID 118 (T): HA 5.417 5.417 4.951 0.466 RESID 118 (T): C 173.169 173.169 172.714 0.455 RESID 118 (T): CA 60.596 60.596 62.009 -1.413 RESID 118 (T): CB 68.558 68.558 70.560 -2.002 RESID 118 (T): H 8.938 8.938 9.205 -0.267 RESID 119 (L): N 128.310 128.310 130.260 -1.950 RESID 119 (L): HA 5.103 5.103 5.116 -0.013 RESID 119 (L): C 174.404 174.404 174.799 -0.395 RESID 119 (L): CA 52.439 52.439 53.351 -0.912 RESID 119 (L): CB 44.373 44.373 44.958 -0.585 RESID 119 (L): H 9.280 9.280 8.981 0.299 RESID 120 (T): N 117.635 117.635 120.757 -3.122 RESID 120 (T): HA 5.590 5.590 5.709 -0.119 RESID 120 (T): C 172.735 172.735 173.960 -1.225 RESID 120 (T): CA 57.360 57.360 59.824 -2.464 RESID 120 (T): CB 70.136 70.136 70.356 -0.220 RESID 120 (T): H 8.640 8.640 9.282 -0.642 RESID 121 (T): N 116.149 116.149 122.127 -5.978 RESID 121 (T): HA 4.766 4.766 5.218 -0.452 RESID 121 (T): C 174.145 174.145 174.323 -0.178 RESID 121 (T): CA 59.550 59.550 59.468 0.082 RESID 121 (T): CB 71.701 71.701 70.873 0.828 RESID 121 (T): H 8.374 8.374 8.490 -0.116 RESID 123 (Y): N 121.847 121.847 121.169 0.678 RESID 123 (Y): H 7.461 7.461 7.979 -0.518 RESID 125 (F): N 120.754 120.754 112.037 8.717 RESID 125 (F): HA 4.420 4.420 4.904 -0.484 RESID 125 (F): C 176.083 176.083 176.411 -0.328 RESID 125 (F): CA 58.918 58.918 56.695 2.223 RESID 125 (F): CB 38.624 38.624 39.310 -0.686 RESID 125 (F): H 7.334 7.334 7.266 0.068 RESID 126 (D): N 114.938 114.938 120.411 -5.473 RESID 126 (D): HA 4.548 4.548 4.516 0.032 RESID 126 (D): C 175.285 175.285 177.075 -1.790 RESID 126 (D): CA 51.974 51.974 53.785 -1.811 RESID 126 (D): CB 39.454 39.454 39.581 -0.127 RESID 126 (D): H 8.179 8.179 7.815 0.364 RESID 127 (Y): N 121.170 121.170 121.663 -0.493 RESID 127 (Y): HA 3.947 3.947 4.197 -0.250 RESID 127 (Y): C 175.022 175.022 175.433 -0.411 RESID 127 (Y): CA 58.734 58.734 59.355 -0.621 RESID 127 (Y): CB 39.330 39.330 38.781 0.549 RESID 127 (Y): H 7.196 7.196 7.837 -0.641 RESID 128 (I): N 127.293 127.293 119.259 8.034 RESID 128 (I): HA 4.081 4.081 3.622 0.459 RESID 128 (I): C 174.579 174.579 176.913 -2.334 RESID 128 (I): CA 60.165 60.165 62.127 -1.962 RESID 128 (I): CB 37.120 37.120 36.011 1.109 RESID 128 (I): H 7.634 7.634 7.979 -0.345 RESID 129 (G): N 114.862 114.862 113.324 1.538 RESID 129 (G): C 172.992 172.992 172.857 0.135 RESID 129 (G): CA 43.458 43.458 45.984 -2.526 RESID 129 (G): H 8.150 8.150 8.883 -0.733 RESID 130 (D): N 122.165 122.165 121.999 0.166 RESID 130 (D): HA 4.639 4.639 4.566 0.073 RESID 130 (D): C 174.579 174.579 174.315 0.264 RESID 130 (D): CA 53.344 53.344 52.845 0.499 RESID 130 (D): CB 39.979 39.979 43.520 -3.541 RESID 130 (D): H 8.541 8.541 7.936 0.605 RESID 131 (A): N 129.087 129.087 125.897 3.190 RESID 131 (A): HA 3.673 3.673 4.581 -0.908 RESID 131 (A): C 176.791 176.791 176.655 0.136 RESID 131 (A): CA 50.186 50.186 49.796 0.390 RESID 131 (A): CB 17.692 17.692 18.940 -1.248 RESID 131 (A): H 8.280 8.280 8.297 -0.017 RESID 133 (D): N 117.477 117.477 113.181 4.296 RESID 133 (D): HA 5.512 5.512 4.550 0.962 RESID 133 (D): C 175.988 175.988 174.314 1.674 RESID 133 (D): CA 53.067 53.067 53.148 -0.081 RESID 133 (D): CB 45.102 45.102 41.772 3.330 RESID 133 (D): H 7.355 7.355 7.976 -0.621 RESID 134 (R): N 120.986 120.986 122.099 -1.113 RESID 134 (R): HA 4.871 4.871 4.849 0.022 RESID 134 (R): C 172.288 172.288 175.292 -3.004 RESID 134 (R): CA 53.958 53.958 54.855 -0.897 RESID 134 (R): CB 33.787 33.787 32.697 1.090 RESID 134 (R): H 9.308 9.308 8.319 0.989 RESID 135 (Y): N 127.342 127.342 124.457 2.885 RESID 135 (Y): HA 4.037 4.037 4.354 -0.317 RESID 135 (Y): C 173.811 173.811 174.179 -0.368 RESID 135 (Y): CA 57.419 57.419 59.626 -2.207 RESID 135 (Y): CB 40.515 40.515 39.918 0.597 RESID 135 (Y): H 8.867 8.867 8.592 0.275 RESID 136 (I): N 128.458 128.458 125.868 2.590 RESID 136 (I): HA 4.133 4.133 4.480 -0.347 RESID 136 (I): C 173.610 173.610 173.825 -0.215 RESID 136 (I): CA 58.968 58.968 58.699 0.269 RESID 136 (I): CB 40.998 40.998 38.473 2.525 RESID 136 (I): H 8.569 8.569 8.394 0.175 RESID 137 (I): N 123.623 123.623 128.843 -5.220 RESID 137 (I): HA 4.330 4.330 4.086 0.244 RESID 137 (I): C 173.524 173.524 173.721 -0.197 RESID 137 (I): CA 59.873 59.873 59.892 -0.019 RESID 137 (I): CB 40.767 40.767 40.157 0.610 RESID 137 (I): H 8.263 8.263 8.795 -0.532 RESID 138 (E): N 127.009 127.009 129.578 -2.569 RESID 138 (E): HA 5.219 5.219 4.820 0.399 RESID 138 (E): C 175.383 175.383 174.686 0.697 RESID 138 (E): CA 54.895 54.895 54.861 0.034 RESID 138 (E): CB 33.904 33.904 32.603 1.301 RESID 138 (E): H 9.166 9.166 7.971 1.195 RESID 139 (A): N 132.785 132.785 127.458 5.327 RESID 139 (A): HA 5.231 5.231 5.350 -0.119 RESID 139 (A): C 173.789 173.789 175.094 -1.305 RESID 139 (A): CA 50.197 50.197 50.851 -0.654 RESID 139 (A): CB 24.262 24.262 23.453 0.809 RESID 139 (A): H 10.313 10.313 8.689 1.624 RESID 140 (K): N 120.672 120.672 122.056 -1.384 RESID 140 (K): HA 5.062 5.062 5.091 -0.029 RESID 140 (K): C 175.807 175.807 175.034 0.773 RESID 140 (K): CA 54.250 54.250 54.179 0.071 RESID 140 (K): CB 34.937 34.937 37.046 -2.109 RESID 140 (K): H 8.507 8.507 8.622 -0.115 RESID 141 (L): N 126.557 126.557 127.420 -0.863 RESID 141 (L): HA 4.107 4.107 4.091 0.016 RESID 141 (L): C 177.236 177.236 176.948 0.288 RESID 141 (L): CA 56.169 56.169 55.406 0.763 RESID 141 (L): CB 42.408 42.408 42.189 0.219 RESID 141 (L): H 7.560 7.560 8.349 -0.789 RESID 142 (T): N 119.454 119.454 120.130 -0.676 RESID 142 (T): HA 4.522 4.522 4.406 0.116 RESID 142 (T): C 175.187 175.187 174.856 0.331 RESID 142 (T): CA 60.915 60.915 61.947 -1.032 RESID 142 (T): CB 69.490 69.490 70.116 -0.626 RESID 142 (T): H 9.562 9.562 9.130 0.432 RESID 143 (G): N 109.946 109.946 109.727 0.219 RESID 143 (G): C 170.713 170.713 172.139 -1.426 RESID 143 (G): CA 45.254 45.254 44.220 1.034 RESID 143 (G): H 7.513 7.513 7.591 -0.078 RESID 144 (S): N 112.778 112.778 113.087 -0.309 RESID 144 (S): HA 5.059 5.059 5.015 0.044 RESID 144 (S): C 173.178 173.178 172.189 0.989 RESID 144 (S): CA 56.393 56.393 56.852 -0.459 RESID 144 (S): CB 65.587 65.587 65.753 -0.166 RESID 144 (S): H 7.877 7.877 7.900 -0.023 RESID 145 (Y): N 119.351 119.351 119.198 0.153 RESID 145 (Y): HA 4.755 4.755 4.695 0.060 RESID 145 (Y): C 174.580 174.580 174.346 0.234 RESID 145 (Y): CA 56.413 56.413 57.014 -0.601 RESID 145 (Y): CB 40.096 40.096 43.587 -3.491 RESID 145 (Y): H 8.374 8.374 8.317 0.057 RESID 146 (S): N 117.533 117.533 115.314 2.219 RESID 146 (S): HA 4.564 4.564 4.782 -0.218 RESID 146 (S): CA 58.000 58.000 57.325 0.675 RESID 146 (S): CB 63.905 63.905 65.198 -1.293 RESID 146 (S): H 8.502 8.502 8.585 -0.083 N HA C CA CB H RESID 8 (T): 3.826 -0.338 1.022 -0.182 -1.737 -0.101 RESID 9 (E): 2.559 -0.412 0.105 -0.213 -2.084 -0.281 RESID 10 (H): 2.765 0.501 -0.199 -3.481 -0.575 -1.069 RESID 11 (K): 0.903 0.010 -0.452 -2.275 1.035 0.398 RESID 12 (E): -1.397 0.041 1.080 0.414 -0.126 -0.061 RESID 13 (G): -0.294 ----- -0.530 0.313 ----- 0.320 RESID 14 (E): -1.600 -0.261 0.500 1.195 -0.173 0.302 RESID 15 (K): -1.541 0.276 0.281 -0.719 -0.374 -0.124 RESID 16 (V): -1.926 0.253 -0.367 -1.710 1.082 1.108 RESID 17 (A): -0.097 0.147 -0.106 0.525 0.325 0.530 RESID 18 (M): -3.568 0.277 0.533 -0.942 -2.212 -0.164 RESID 19 (L): 0.092 0.090 -0.578 -0.644 -0.289 -0.087 RESID 20 (N): 1.175 -0.074 0.710 -0.678 -1.188 0.590 RESID 21 (I): -1.237 -0.102 -0.379 0.232 -1.748 -0.725 RESID 22 (P): ----- -0.224 ----- 0.149 -0.609 ----- RESID 23 (K): -1.664 -0.193 -1.866 -0.380 1.212 0.948 RESID 24 (L): -4.757 -0.147 -0.344 -1.220 1.536 -1.207 RESID 25 (K): -2.043 -0.171 -0.363 -0.821 -1.130 0.572 RESID 26 (K): -3.810 0.090 -0.575 -1.347 0.779 -1.435 RESID 27 (K): -0.343 0.169 0.086 -1.169 0.000 -0.261 RESID 28 (F): -2.751 0.067 1.016 -0.629 -0.828 -0.228 RESID 29 (S): 2.850 0.311 -1.502 2.288 1.151 0.209 RESID 30 (I): -6.212 0.768 0.382 -2.410 -0.134 -0.218 RESID 31 (Y): 1.384 0.392 -0.918 -0.523 0.027 0.679 RESID 32 (W): -1.285 0.207 -1.154 -1.843 -0.837 -0.180 RESID 33 (G): 7.765 ----- 0.214 0.368 ----- 0.425 RESID 34 (A): -3.588 0.029 0.055 -0.937 -2.125 -0.066 RESID 35 (D): -6.773 -0.209 0.140 -0.674 -0.341 -0.492 RESID 36 (D): -1.364 -0.231 0.656 1.034 -0.904 0.051 RESID 37 (A): -2.423 -0.184 1.712 0.475 -0.762 0.643 RESID 38 (T): ----- -0.431 ----- 7.085 3.328 -0.024 RESID 42 (G): -0.458 ----- ----- 0.182 ----- ----- RESID 43 (V): -0.544 -0.316 -1.538 0.563 3.069 0.368 RESID 44 (G): -0.026 ----- 0.468 -0.535 ----- 0.878 RESID 45 (M): 4.307 -0.402 -0.331 0.513 -1.000 0.065 RESID 46 (F): 1.632 -0.563 0.560 0.283 1.064 0.864 RESID 47 (V): 2.636 -0.370 -0.349 -0.608 -0.109 0.195 RESID 48 (S): -2.863 -0.180 -0.079 0.672 0.048 -0.922 RESID 49 (D): -2.556 -0.057 -2.170 -0.440 -0.961 -0.080 RESID 50 (V): -0.127 -0.031 -1.349 -1.028 -0.637 0.180 RESID 51 (T): -5.336 0.904 -0.126 -3.388 2.124 -0.668 RESID 52 (T): -8.421 0.161 4.045 -0.522 1.763 0.101 RESID 53 (T): -0.511 -0.201 2.916 2.557 -2.727 0.484 RESID 54 (P): ----- -0.459 ----- 1.929 -0.623 ----- RESID 55 (S): -11.150 0.327 2.515 1.075 -1.308 -0.932 RESID 56 (G): 1.301 ----- 1.457 0.056 ----- 0.334 RESID 57 (G): -4.934 ----- -0.642 0.947 ----- -1.195 RESID 58 (G): 0.566 ----- 0.244 -0.595 ----- -0.226 RESID 59 (H): 6.012 0.462 0.602 -2.260 -0.056 0.738 RESID 60 (T): 2.705 -0.154 -1.189 -0.037 -0.439 0.606 RESID 61 (V): -1.217 -0.386 -0.811 -0.652 -0.467 -0.145 RESID 62 (L): -1.655 0.476 0.373 -2.057 -1.482 -0.095 RESID 63 (S): -0.943 -0.380 1.017 -1.168 -0.120 0.537 RESID 64 (G): -2.427 ----- 0.608 0.365 ----- 0.187 RESID 74 (G): ----- ----- -1.864 -0.234 ----- ----- RESID 75 (Q): -3.495 0.078 0.449 -1.511 -0.062 -0.285 RESID 76 (L): 1.045 -0.082 0.569 -0.345 1.212 -0.407 RESID 77 (K): 0.971 0.124 -1.176 -3.213 2.533 1.993 RESID 78 (E): -3.691 -0.864 -0.028 0.497 -1.040 0.027 RESID 79 (K): -1.608 -0.508 -0.113 2.689 -2.563 1.050 RESID 80 (D): -0.438 0.276 1.255 1.233 -0.816 0.304 RESID 81 (T): 0.153 0.361 0.835 0.746 -1.239 0.068 RESID 82 (L): -3.260 -0.051 -0.413 -0.068 0.513 -0.437 RESID 83 (V): -1.901 -0.113 -0.196 1.004 1.962 -0.589 RESID 84 (L): 1.628 0.299 -0.496 -0.099 2.001 0.846 RESID 85 (E): 1.285 -0.141 0.546 -0.115 -0.508 0.077 RESID 86 (Y): -1.632 0.056 -0.692 -0.312 -0.204 -0.263 RESID 87 (D): 1.866 -0.254 -4.106 -0.116 -0.423 0.281 RESID 88 (N): 0.162 -0.128 -0.089 -0.571 -0.953 -0.223 RESID 89 (K): -0.192 -0.064 -0.663 -0.544 0.925 0.187 RESID 90 (T): -2.764 -0.574 -1.305 -0.380 -0.178 -0.016 RESID 91 (Y): -0.621 -0.115 -1.622 -0.180 0.298 -0.364 RESID 92 (T): -1.550 0.199 -0.739 -0.128 0.815 -0.236 RESID 93 (Y): -2.939 -0.009 -0.321 -0.732 0.254 -0.344 RESID 94 (E): 0.209 -0.012 1.731 -0.040 -0.553 -0.229 RESID 95 (I): 1.697 -0.414 -0.464 1.647 0.890 0.844 RESID 96 (Q): -1.035 0.403 -1.449 -2.561 1.023 1.533 RESID 97 (K): 1.651 0.012 -1.187 0.698 0.853 0.339 RESID 98 (I): 0.263 0.636 0.172 -0.466 2.379 -0.221 RESID 99 (W): 1.508 -0.291 -2.500 0.823 0.601 1.012 RESID 100 (I): -2.125 0.108 0.949 -1.295 -0.057 -0.567 RESID 101 (T): 0.313 -0.037 -0.806 -2.421 -0.623 0.101 RESID 102 (H): 0.436 0.810 -0.097 -3.861 0.865 -0.600 RESID 103 (A): -3.628 -0.520 0.172 0.327 -1.104 -0.182 RESID 104 (D): -1.717 -0.066 -0.062 -0.679 -0.483 -0.028 RESID 105 (D): -2.291 -0.544 0.678 0.396 -1.075 -0.568 RESID 106 (R): 0.851 0.330 0.351 -3.367 -0.459 1.005 RESID 107 (T): -0.213 0.110 -1.901 -2.453 0.919 0.563 RESID 108 (V): 2.819 -0.334 1.495 1.624 -0.193 -0.587 RESID 109 (I): 1.949 -0.636 -2.048 1.296 -2.352 -0.057 RESID 110 (I): -0.437 0.101 -0.209 -0.998 3.494 -0.678 RESID 111 (K): 3.688 -0.075 0.410 1.119 -0.703 0.414 RESID 112 (K): -1.370 0.203 0.748 -2.332 0.991 -0.392 RESID 113 (E): -3.098 0.180 -1.273 -1.096 -0.701 -0.015 RESID 114 (E): 0.524 0.018 -1.662 -0.290 -0.170 -0.234 RESID 115 (P): ----- -0.279 ----- -0.616 -0.580 ----- RESID 116 (I): 6.498 -0.104 -1.270 -1.734 -0.512 -0.499 RESID 117 (L): -0.350 0.168 -0.598 -1.031 1.121 -0.140 RESID 118 (T): 1.975 0.466 0.455 -1.413 -2.002 -0.267 RESID 119 (L): -1.950 -0.013 -0.395 -0.912 -0.585 0.299 RESID 120 (T): -3.122 -0.119 -1.225 -2.464 -0.220 -0.642 RESID 121 (T): -5.978 -0.452 -0.178 0.082 0.828 -0.116 RESID 123 (Y): 0.678 ----- ----- ----- ----- -0.518 RESID 125 (F): 8.717 -0.484 -0.328 2.223 -0.686 0.068 RESID 126 (D): -5.473 0.032 -1.790 -1.811 -0.127 0.364 RESID 127 (Y): -0.493 -0.250 -0.411 -0.621 0.549 -0.641 RESID 128 (I): 8.034 0.459 -2.334 -1.962 1.109 -0.345 RESID 129 (G): 1.538 ----- 0.135 -2.526 ----- -0.733 RESID 130 (D): 0.166 0.073 0.264 0.499 -3.541 0.605 RESID 131 (A): 3.190 -0.908 0.136 0.390 -1.248 -0.017 RESID 133 (D): 4.296 0.962 1.674 -0.081 3.330 -0.621 RESID 134 (R): -1.113 0.022 -3.004 -0.897 1.090 0.989 RESID 135 (Y): 2.885 -0.317 -0.368 -2.207 0.597 0.275 RESID 136 (I): 2.590 -0.347 -0.215 0.269 2.525 0.175 RESID 137 (I): -5.220 0.244 -0.197 -0.019 0.610 -0.532 RESID 138 (E): -2.569 0.399 0.697 0.034 1.301 1.195 RESID 139 (A): 5.327 -0.119 -1.305 -0.654 0.809 1.624 RESID 140 (K): -1.384 -0.029 0.773 0.071 -2.109 -0.115 RESID 141 (L): -0.863 0.016 0.288 0.763 0.219 -0.789 RESID 142 (T): -0.676 0.116 0.331 -1.032 -0.626 0.432 RESID 143 (G): 0.219 ----- -1.426 1.034 ----- -0.078 RESID 144 (S): -0.309 0.044 0.989 -0.459 -0.166 -0.023 RESID 145 (Y): 0.153 0.060 0.234 -0.601 -3.491 0.057 RESID 146 (S): 2.219 -0.218 ----- 0.675 -1.293 -0.083 DATA CS_STAT_INFO N RMS: 3.117 ppm Count: 120 Average Difference: 0.400 +/- 3.104 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 134 Average Difference: 0.020 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 1.161 ppm Count: 117 Average Difference: 0.178 +/- 1.152 ppm DATA CS_STAT_INFO CA RMS: 1.487 ppm Count: 124 Average Difference: 0.375 +/- 1.444 ppm DATA CS_STAT_INFO CB RMS: 1.345 ppm Count: 113 Average Difference: 0.062 +/- 1.349 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 120 Average Difference: -0.033 +/- 0.592 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 7 (Q): N 122.485 122.485 123.370 -0.885 RESID 7 (Q): CA 55.218 55.218 54.997 0.221 RESID 7 (Q): CB 28.842 28.842 30.135 -1.293 RESID 7 (Q): H 8.175 8.175 8.512 -0.337 RESID 8 (T): N 115.244 115.244 115.558 -0.314 RESID 8 (T): HA 4.189 4.189 4.039 0.150 RESID 8 (T): C 173.961 173.961 175.748 -1.787 RESID 8 (T): CA 61.486 61.486 64.689 -3.203 RESID 8 (T): CB 69.316 69.316 68.898 0.418 RESID 8 (T): H 8.027 8.027 8.450 -0.423 RESID 9 (E): N 123.496 123.496 118.981 4.515 RESID 9 (E): HA 4.060 4.060 3.520 0.540 RESID 9 (E): C 175.555 175.555 175.361 0.194 RESID 9 (E): CA 55.868 55.868 58.319 -2.451 RESID 9 (E): CB 29.611 29.611 29.292 0.319 RESID 9 (E): H 8.225 8.225 8.423 -0.198 RESID 10 (H): N 119.084 119.084 116.407 2.677 RESID 10 (H): HA 4.384 4.384 4.458 -0.074 RESID 10 (H): C 173.742 173.742 174.126 -0.384 RESID 10 (H): CA 53.932 53.932 54.428 -0.496 RESID 10 (H): CB 28.922 28.922 29.337 -0.415 RESID 10 (H): H 7.357 7.357 8.223 -0.866 RESID 11 (K): N 121.509 121.509 121.651 -0.142 RESID 11 (K): HA 4.469 4.469 4.479 -0.010 RESID 11 (K): C 176.210 176.210 176.751 -0.541 RESID 11 (K): CA 54.245 54.245 55.334 -1.089 RESID 11 (K): CB 33.548 33.548 33.136 0.412 RESID 11 (K): H 8.409 8.409 7.538 0.871 RESID 12 (E): N 123.025 123.025 121.076 1.949 RESID 12 (E): HA 4.240 4.240 4.384 -0.144 RESID 12 (E): C 178.023 178.023 177.976 0.047 RESID 12 (E): CA 58.350 58.350 58.126 0.224 RESID 12 (E): CB 29.254 29.254 29.654 -0.400 RESID 12 (E): H 8.929 8.929 8.594 0.335 RESID 13 (G): N 113.216 113.216 113.108 0.108 RESID 13 (G): C 174.141 174.141 174.062 0.079 RESID 13 (G): CA 45.243 45.243 45.352 -0.109 RESID 13 (G): H 9.714 9.714 9.496 0.218 RESID 14 (E): N 120.782 120.782 120.412 0.370 RESID 14 (E): HA 4.472 4.472 4.859 -0.387 RESID 14 (E): C 176.436 176.436 175.826 0.610 RESID 14 (E): CA 55.641 55.641 54.269 1.372 RESID 14 (E): CB 30.989 30.989 32.334 -1.345 RESID 14 (E): H 8.289 8.289 7.893 0.396 RESID 15 (K): N 125.126 125.126 125.845 -0.719 RESID 15 (K): HA 4.100 4.100 3.380 0.720 RESID 15 (K): C 176.970 176.970 176.208 0.762 RESID 15 (K): CA 57.098 57.098 56.950 0.148 RESID 15 (K): CB 31.680 31.680 31.084 0.596 RESID 15 (K): H 8.978 8.978 8.890 0.088 RESID 16 (V): N 119.214 119.214 119.351 -0.137 RESID 16 (V): HA 4.572 4.572 4.041 0.531 RESID 16 (V): C 174.148 174.148 174.684 -0.536 RESID 16 (V): CA 60.141 60.141 61.944 -1.802 RESID 16 (V): CB 34.881 34.881 32.974 1.907 RESID 16 (V): H 8.976 8.976 7.679 1.297 RESID 17 (A): N 121.368 121.368 119.965 1.403 RESID 17 (A): HA 5.186 5.186 5.210 -0.024 RESID 17 (A): C 174.664 174.664 174.938 -0.274 RESID 17 (A): CA 51.098 51.098 49.755 1.343 RESID 17 (A): CB 22.853 22.853 22.491 0.362 RESID 17 (A): H 8.069 8.069 7.544 0.525 RESID 18 (M): N 116.475 116.475 119.951 -3.476 RESID 18 (M): HA 5.303 5.303 5.087 0.216 RESID 18 (M): C 174.413 174.413 174.195 0.218 RESID 18 (M): CA 53.607 53.607 54.756 -1.149 RESID 18 (M): CB 35.038 35.038 36.805 -1.767 RESID 18 (M): H 8.142 8.142 8.288 -0.146 RESID 19 (L): N 126.244 126.244 128.600 -2.356 RESID 19 (L): HA 5.268 5.268 5.319 -0.051 RESID 19 (L): C 173.617 173.617 174.321 -0.704 RESID 19 (L): CA 52.851 52.851 53.794 -0.943 RESID 19 (L): CB 44.705 44.705 44.298 0.407 RESID 19 (L): H 9.369 9.369 9.269 0.100 RESID 20 (N): N 126.596 126.596 125.851 0.745 RESID 20 (N): HA 5.340 5.340 5.264 0.076 RESID 20 (N): C 174.316 174.316 173.741 0.575 RESID 20 (N): CA 51.344 51.344 51.732 -0.388 RESID 20 (N): CB 40.972 40.972 42.142 -1.169 RESID 20 (N): H 10.032 10.032 9.413 0.619 RESID 21 (I): N 123.799 123.799 124.723 -0.924 RESID 21 (I): HA 4.829 4.829 4.882 -0.053 RESID 21 (I): C 174.409 174.409 174.656 -0.247 RESID 21 (I): CA 58.243 58.243 57.953 0.290 RESID 21 (I): CB 37.477 37.477 39.638 -2.161 RESID 21 (I): H 8.614 8.614 9.036 -0.422 RESID 22 (P): HA 4.178 4.178 4.410 -0.232 RESID 22 (P): CA 65.629 65.629 65.370 0.259 RESID 22 (P): CB 31.806 31.806 32.021 -0.215 RESID 23 (K): N 118.170 118.170 121.800 -3.630 RESID 23 (K): HA 3.943 3.943 4.143 -0.200 RESID 23 (K): C 177.231 177.231 177.270 -0.039 RESID 23 (K): CA 58.643 58.643 58.397 0.247 RESID 23 (K): CB 33.171 33.171 31.989 1.182 RESID 23 (K): H 9.365 9.365 8.501 0.864 RESID 24 (L): N 111.984 111.984 117.770 -5.786 RESID 24 (L): HA 4.319 4.319 4.476 -0.157 RESID 24 (L): C 175.562 175.562 176.216 -0.654 RESID 24 (L): CA 52.965 52.965 54.102 -1.137 RESID 24 (L): CB 42.473 42.473 41.034 1.439 RESID 24 (L): H 6.919 6.919 7.895 -0.976 RESID 25 (K): N 115.814 115.814 118.397 -2.583 RESID 25 (K): HA 3.849 3.849 4.021 -0.172 RESID 25 (K): C 175.297 175.297 175.622 -0.325 RESID 25 (K): CA 56.598 56.598 57.390 -0.792 RESID 25 (K): CB 28.918 28.918 29.349 -0.431 RESID 25 (K): H 7.912 7.912 7.667 0.245 RESID 26 (K): N 115.145 115.145 117.760 -2.615 RESID 26 (K): HA 4.559 4.559 4.463 0.096 RESID 26 (K): C 173.961 173.961 173.643 0.318 RESID 26 (K): CA 53.788 53.788 54.561 -0.773 RESID 26 (K): CB 37.483 37.483 36.330 1.153 RESID 26 (K): H 6.765 6.765 8.328 -1.563 RESID 27 (K): N 119.758 119.758 119.108 0.650 RESID 27 (K): HA 5.452 5.452 4.832 0.620 RESID 27 (K): C 175.482 175.482 174.917 0.565 RESID 27 (K): CA 53.883 53.883 54.882 -0.999 RESID 27 (K): CB 35.855 35.855 36.201 -0.346 RESID 27 (K): H 7.885 7.885 7.808 0.077 RESID 28 (F): N 119.077 119.077 121.294 -2.217 RESID 28 (F): HA 4.871 4.871 4.857 0.014 RESID 28 (F): C 175.477 175.477 174.458 1.019 RESID 28 (F): CA 56.100 56.100 56.452 -0.352 RESID 28 (F): CB 42.734 42.734 43.302 -0.568 RESID 28 (F): H 9.397 9.397 9.419 -0.022 RESID 29 (S): N 121.189 121.189 118.522 2.667 RESID 29 (S): HA 4.848 4.848 4.603 0.245 RESID 29 (S): C 172.010 172.010 174.020 -2.010 RESID 29 (S): CA 59.961 59.961 57.827 2.134 RESID 29 (S): CB 64.433 64.433 63.401 1.032 RESID 29 (S): H 9.010 9.010 8.822 0.188 RESID 30 (I): N 120.881 120.881 125.632 -4.751 RESID 30 (I): HA 4.942 4.942 4.265 0.677 RESID 30 (I): C 174.874 174.874 175.054 -0.180 RESID 30 (I): CA 57.775 57.775 59.551 -1.776 RESID 30 (I): CB 38.001 38.001 37.042 0.959 RESID 30 (I): H 8.084 8.084 8.257 -0.173 RESID 31 (Y): N 127.573 127.573 127.015 0.558 RESID 31 (Y): HA 5.299 5.299 4.895 0.404 RESID 31 (Y): C 174.806 174.806 175.868 -1.062 RESID 31 (Y): CA 56.120 56.120 56.821 -0.701 RESID 31 (Y): CB 41.139 41.139 40.802 0.337 RESID 31 (Y): H 9.174 9.174 8.446 0.728 RESID 32 (W): N 121.993 121.993 125.763 -3.770 RESID 32 (W): HA 4.583 4.583 4.556 0.027 RESID 32 (W): C 175.194 175.194 175.454 -0.260 RESID 32 (W): CA 57.396 57.396 59.794 -2.398 RESID 32 (W): CB 29.670 29.670 30.839 -1.169 RESID 32 (W): H 9.007 9.007 9.047 -0.040 RESID 33 (G): N 120.470 120.470 112.860 7.610 RESID 33 (G): C 171.936 171.936 172.234 -0.298 RESID 33 (G): CA 44.532 44.532 44.546 -0.014 RESID 33 (G): H 7.758 7.758 7.870 -0.112 RESID 34 (A): N 120.239 120.239 126.395 -6.156 RESID 34 (A): HA 4.447 4.447 4.377 0.070 RESID 34 (A): C 176.174 176.174 176.264 -0.090 RESID 34 (A): CA 49.913 49.913 50.781 -0.868 RESID 34 (A): CB 18.955 18.955 19.168 -0.213 RESID 34 (A): H 7.883 7.883 7.915 -0.033 RESID 35 (D): N 118.828 118.828 124.069 -5.241 RESID 35 (D): HA 4.450 4.450 4.628 -0.178 RESID 35 (D): C 175.990 175.990 175.898 0.092 RESID 35 (D): CA 53.030 53.030 54.191 -1.161 RESID 35 (D): CB 41.508 41.508 42.350 -0.842 RESID 35 (D): H 7.944 7.944 8.003 -0.059 RESID 36 (D): N 121.051 121.051 122.795 -1.744 RESID 36 (D): HA 4.335 4.335 4.526 -0.191 RESID 36 (D): C 177.296 177.296 177.013 0.283 RESID 36 (D): CA 55.183 55.183 54.517 0.666 RESID 36 (D): CB 39.837 39.837 41.026 -1.189 RESID 36 (D): H 8.509 8.509 8.544 -0.035 RESID 37 (A): N 119.568 119.568 120.984 -1.416 RESID 37 (A): HA 4.060 4.060 4.196 -0.136 RESID 37 (A): C 179.598 179.598 177.840 1.758 RESID 37 (A): CA 53.967 53.967 53.509 0.458 RESID 37 (A): CB 18.009 18.009 18.794 -0.785 RESID 37 (A): H 8.169 8.169 7.803 0.366 RESID 38 (T): HA 3.850 3.850 4.236 -0.386 RESID 38 (T): CA 68.437 68.437 61.522 6.915 RESID 38 (T): CB 72.916 72.916 69.700 3.216 RESID 38 (T): H 7.621 7.621 7.520 0.101 RESID 42 (G): N 106.310 106.310 107.113 -0.803 RESID 42 (G): CA 46.480 46.480 45.058 1.422 RESID 43 (V): N 121.961 121.961 120.167 1.794 RESID 43 (V): HA 4.481 4.481 4.740 -0.259 RESID 43 (V): C 174.308 174.308 175.402 -1.094 RESID 43 (V): CA 61.079 61.079 60.878 0.201 RESID 43 (V): CB 32.911 32.911 30.496 2.415 RESID 43 (V): H 8.247 8.247 7.489 0.758 RESID 44 (G): N 114.325 114.325 114.069 0.256 RESID 44 (G): C 172.465 172.465 171.864 0.601 RESID 44 (G): CA 43.458 43.458 43.661 -0.203 RESID 44 (G): H 9.063 9.063 8.136 0.927 RESID 45 (M): N 125.031 125.031 120.967 4.064 RESID 45 (M): HA 4.742 4.742 4.803 -0.061 RESID 45 (M): C 173.873 173.873 174.114 -0.241 RESID 45 (M): CA 54.084 54.084 55.092 -1.008 RESID 45 (M): CB 34.548 34.548 35.564 -1.016 RESID 45 (M): H 8.966 8.966 9.158 -0.192 RESID 46 (F): N 127.637 127.637 125.057 2.580 RESID 46 (F): HA 3.611 3.611 4.342 -0.731 RESID 46 (F): C 175.023 175.023 174.383 0.640 RESID 46 (F): CA 59.286 59.286 58.656 0.630 RESID 46 (F): CB 40.644 40.644 39.960 0.684 RESID 46 (F): H 8.790 8.790 8.599 0.191 RESID 47 (V): N 130.695 130.695 126.801 3.894 RESID 47 (V): HA 3.663 3.663 4.031 -0.368 RESID 47 (V): C 174.235 174.235 174.575 -0.340 RESID 47 (V): CA 61.455 61.455 61.896 -0.441 RESID 47 (V): CB 32.002 32.002 32.249 -0.247 RESID 47 (V): H 7.942 7.942 7.832 0.110 RESID 48 (S): N 120.391 120.391 123.648 -3.257 RESID 48 (S): HA 4.626 4.626 4.680 -0.054 RESID 48 (S): C 173.167 173.167 173.942 -0.775 RESID 48 (S): CA 57.384 57.384 57.946 -0.562 RESID 48 (S): CB 65.720 65.720 65.314 0.406 RESID 48 (S): H 7.971 7.971 8.426 -0.455 RESID 49 (D): N 117.498 117.498 119.410 -1.912 RESID 49 (D): HA 4.603 4.603 4.634 -0.031 RESID 49 (D): C 174.539 174.539 176.662 -2.123 RESID 49 (D): CA 55.222 55.222 56.101 -0.879 RESID 49 (D): CB 40.206 40.206 40.927 -0.721 RESID 49 (D): H 8.701 8.701 8.746 -0.045 RESID 50 (V): N 109.465 109.465 112.960 -3.495 RESID 50 (V): HA 4.455 4.455 4.527 -0.072 RESID 50 (V): C 174.487 174.487 175.897 -1.410 RESID 50 (V): CA 60.840 60.840 62.189 -1.349 RESID 50 (V): CB 32.067 32.067 32.478 -0.411 RESID 50 (V): H 7.770 7.770 7.557 0.213 RESID 51 (T): N 110.572 110.572 116.987 -6.415 RESID 51 (T): HA 5.293 5.293 4.458 0.835 RESID 51 (T): C 174.591 174.591 174.378 0.213 RESID 51 (T): CA 58.487 58.487 61.629 -3.142 RESID 51 (T): CB 71.674 71.674 69.428 2.246 RESID 51 (T): H 7.095 7.095 8.091 -0.996 RESID 52 (T): N 109.706 109.706 118.876 -9.170 RESID 52 (T): HA 4.988 4.988 4.839 0.149 RESID 52 (T): C 177.060 177.060 173.298 3.762 RESID 52 (T): CA 59.777 59.777 60.314 -0.537 RESID 52 (T): CB 72.911 72.911 71.496 1.415 RESID 52 (T): H 8.836 8.836 8.896 -0.060 RESID 53 (T): N 113.970 113.970 116.428 -2.458 RESID 53 (T): HA 4.601 4.601 4.780 -0.179 RESID 53 (T): C 176.085 176.085 173.154 2.931 RESID 53 (T): CA 60.920 60.920 59.333 1.587 RESID 53 (T): CB 67.192 67.192 69.885 -2.693 RESID 53 (T): H 8.857 8.857 8.415 0.442 RESID 54 (P): HA 4.023 4.023 4.504 -0.481 RESID 54 (P): CA 64.658 64.658 62.479 2.179 RESID 54 (P): CB 29.665 29.665 30.475 -0.810 RESID 55 (S): N 105.932 105.932 116.552 -10.620 RESID 55 (S): HA 4.448 4.448 4.174 0.274 RESID 55 (S): C 176.253 176.253 173.956 2.297 RESID 55 (S): CA 58.086 58.086 57.536 0.550 RESID 55 (S): CB 62.950 62.950 64.518 -1.568 RESID 55 (S): H 6.879 6.879 7.865 -0.986 RESID 56 (G): N 109.826 109.826 109.313 0.513 RESID 56 (G): C 175.832 175.832 174.158 1.674 RESID 56 (G): CA 45.213 45.213 45.489 -0.276 RESID 56 (G): H 7.733 7.733 7.301 0.432 RESID 57 (G): N 105.805 105.805 110.887 -5.082 RESID 57 (G): C 172.905 172.905 173.544 -0.639 RESID 57 (G): CA 46.480 46.480 45.578 0.902 RESID 57 (G): H 7.481 7.481 8.648 -1.167 RESID 58 (G): N 109.086 109.086 109.673 -0.587 RESID 58 (G): C 172.807 172.807 172.466 0.341 RESID 58 (G): CA 43.642 43.642 44.487 -0.845 RESID 58 (G): H 7.549 7.549 7.848 -0.299 RESID 59 (H): N 127.776 127.776 121.473 6.303 RESID 59 (H): HA 5.162 5.162 4.721 0.441 RESID 59 (H): C 174.930 174.930 174.347 0.583 RESID 59 (H): CA 52.820 52.820 55.011 -2.191 RESID 59 (H): CB 30.250 30.250 30.411 -0.161 RESID 59 (H): H 9.517 9.517 8.811 0.706 RESID 60 (T): N 127.768 127.768 125.856 1.912 RESID 60 (T): HA 4.870 4.870 5.008 -0.138 RESID 60 (T): C 171.847 171.847 173.015 -1.168 RESID 60 (T): CA 61.358 61.358 61.515 -0.157 RESID 60 (T): CB 69.821 69.821 69.744 0.077 RESID 60 (T): H 9.769 9.769 9.264 0.505 RESID 61 (V): N 126.493 126.493 128.199 -1.706 RESID 61 (V): HA 4.641 4.641 4.755 -0.114 RESID 61 (V): C 173.794 173.794 174.351 -0.557 RESID 61 (V): CA 59.808 59.808 61.582 -1.774 RESID 61 (V): CB 33.334 33.334 33.183 0.151 RESID 61 (V): H 8.534 8.534 8.721 -0.187 RESID 62 (L): N 126.342 126.342 127.577 -1.235 RESID 62 (L): HA 5.345 5.345 5.334 0.011 RESID 62 (L): C 175.554 175.554 175.542 0.012 RESID 62 (L): CA 51.143 51.143 52.858 -1.715 RESID 62 (L): CB 43.344 43.344 46.026 -2.682 RESID 62 (L): H 9.284 9.284 9.446 -0.162 RESID 63 (S): N 116.370 116.370 114.248 2.122 RESID 63 (S): HA 5.328 5.328 5.927 -0.599 RESID 63 (S): C 174.576 174.576 173.669 0.907 RESID 63 (S): CA 54.893 54.893 56.576 -1.683 RESID 63 (S): CB 64.901 64.901 66.686 -1.785 RESID 63 (S): H 9.117 9.117 8.548 0.569 RESID 64 (G): N 111.783 111.783 106.950 4.833 RESID 64 (G): C 173.058 173.058 171.502 1.556 RESID 64 (G): CA 45.547 45.547 45.319 0.228 RESID 64 (G): H 8.723 8.723 8.289 0.434 RESID 74 (G): C 173.703 173.703 175.443 -1.740 RESID 74 (G): CA 45.507 45.507 45.982 -0.475 RESID 75 (Q): N 116.093 116.093 119.576 -3.483 RESID 75 (Q): HA 4.229 4.229 4.150 0.079 RESID 75 (Q): C 177.319 177.319 177.087 0.232 RESID 75 (Q): CA 56.016 56.016 57.552 -1.536 RESID 75 (Q): CB 29.310 29.310 29.714 -0.404 RESID 75 (Q): H 7.598 7.598 7.873 -0.275 RESID 76 (L): N 117.894 117.894 120.771 -2.877 RESID 76 (L): HA 4.373 4.373 4.405 -0.032 RESID 76 (L): C 175.639 175.639 175.045 0.594 RESID 76 (L): CA 54.578 54.578 54.748 -0.170 RESID 76 (L): CB 41.720 41.720 39.970 1.750 RESID 76 (L): H 7.285 7.285 8.156 -0.871 RESID 77 (K): N 122.287 122.287 119.795 2.492 RESID 77 (K): HA 4.545 4.545 4.431 0.114 RESID 77 (K): C 175.553 175.553 175.845 -0.292 RESID 77 (K): CA 53.336 53.336 55.922 -2.587 RESID 77 (K): CB 36.380 36.380 34.122 2.258 RESID 77 (K): H 9.513 9.513 7.561 1.952 RESID 78 (E): N 118.949 118.949 120.775 -1.826 RESID 78 (E): HA 3.523 3.523 4.387 -0.864 RESID 78 (E): C 177.053 177.053 177.136 -0.083 RESID 78 (E): CA 59.205 59.205 58.814 0.391 RESID 78 (E): CB 28.284 28.284 29.758 -1.474 RESID 78 (E): H 8.900 8.900 8.920 -0.020 RESID 79 (K): N 114.843 114.843 114.971 -0.128 RESID 79 (K): HA 3.751 3.751 4.286 -0.535 RESID 79 (K): C 176.434 176.434 176.386 0.048 RESID 79 (K): CA 59.231 59.231 56.830 2.401 RESID 79 (K): CB 29.657 29.657 32.129 -2.471 RESID 79 (K): H 8.909 8.909 7.948 0.961 RESID 80 (D): N 119.664 119.664 120.729 -1.065 RESID 80 (D): HA 4.946 4.946 4.608 0.338 RESID 80 (D): C 175.886 175.886 175.114 0.772 RESID 80 (D): CA 55.661 55.661 54.611 1.050 RESID 80 (D): CB 41.782 41.782 42.420 -0.638 RESID 80 (D): H 8.052 8.052 7.556 0.496 RESID 81 (T): N 111.597 111.597 113.051 -1.454 RESID 81 (T): HA 5.321 5.321 5.024 0.297 RESID 81 (T): C 174.221 174.221 173.404 0.817 RESID 81 (T): CA 61.103 61.103 60.914 0.189 RESID 81 (T): CB 71.264 71.264 71.937 -0.673 RESID 81 (T): H 8.083 8.083 8.275 -0.192 RESID 82 (L): N 120.358 120.358 125.042 -4.684 RESID 82 (L): HA 4.836 4.836 4.865 -0.029 RESID 82 (L): C 174.850 174.850 175.654 -0.804 RESID 82 (L): CA 53.721 53.721 54.002 -0.281 RESID 82 (L): CB 45.655 45.655 44.587 1.069 RESID 82 (L): H 8.684 8.684 9.129 -0.445 RESID 83 (V): N 121.834 121.834 124.196 -2.362 RESID 83 (V): HA 5.269 5.269 5.298 -0.029 RESID 83 (V): C 174.766 174.766 175.147 -0.381 RESID 83 (V): CA 61.157 61.157 61.540 -0.383 RESID 83 (V): CB 34.923 34.923 33.336 1.587 RESID 83 (V): H 8.670 8.670 9.268 -0.598 RESID 84 (L): N 129.811 129.811 129.099 0.712 RESID 84 (L): HA 5.647 5.647 5.345 0.302 RESID 84 (L): C 175.644 175.644 176.276 -0.632 RESID 84 (L): CA 53.160 53.160 53.419 -0.259 RESID 84 (L): CB 46.815 46.815 43.803 3.012 RESID 84 (L): H 10.025 10.025 9.531 0.494 RESID 85 (E): N 125.273 125.273 124.730 0.543 RESID 85 (E): HA 5.293 5.293 5.443 -0.150 RESID 85 (E): C 175.910 175.910 175.212 0.698 RESID 85 (E): CA 54.716 54.716 55.345 -0.629 RESID 85 (E): CB 30.904 30.904 31.390 -0.486 RESID 85 (E): H 9.117 9.117 8.994 0.123 RESID 86 (Y): N 125.299 125.299 125.732 -0.433 RESID 86 (Y): HA 4.825 4.825 4.770 0.055 RESID 86 (Y): C 174.077 174.077 174.754 -0.677 RESID 86 (Y): CA 57.516 57.516 57.941 -0.425 RESID 86 (Y): CB 41.720 41.720 42.523 -0.803 RESID 86 (Y): H 9.056 9.056 9.290 -0.234 RESID 87 (D): N 131.006 131.006 129.184 1.822 RESID 87 (D): HA 3.921 3.921 4.341 -0.420 RESID 87 (D): C 171.773 171.773 175.765 -3.992 RESID 87 (D): CA 54.613 54.613 55.372 -0.759 RESID 87 (D): CB 39.659 39.659 39.779 -0.120 RESID 87 (D): H 9.071 9.071 9.417 -0.346 RESID 88 (N): N 109.843 109.843 110.977 -1.134 RESID 88 (N): HA 4.159 4.159 4.376 -0.217 RESID 88 (N): C 173.995 173.995 174.315 -0.320 RESID 88 (N): CA 54.528 54.528 54.982 -0.454 RESID 88 (N): CB 37.383 37.383 38.431 -1.048 RESID 88 (N): H 8.613 8.613 8.859 -0.246 RESID 89 (K): N 119.021 119.021 119.009 0.012 RESID 89 (K): HA 4.714 4.714 4.879 -0.165 RESID 89 (K): C 174.644 174.644 175.856 -1.212 RESID 89 (K): CA 55.133 55.133 55.889 -0.756 RESID 89 (K): CB 36.460 36.460 35.398 1.062 RESID 89 (K): H 7.903 7.903 8.073 -0.170 RESID 90 (T): N 117.141 117.141 118.609 -1.468 RESID 90 (T): HA 4.819 4.819 5.344 -0.525 RESID 90 (T): C 172.823 172.823 173.924 -1.101 RESID 90 (T): CA 61.745 61.745 60.915 0.830 RESID 90 (T): CB 69.709 69.709 69.601 0.108 RESID 90 (T): H 8.451 8.451 9.251 -0.800 RESID 91 (Y): N 127.333 127.333 127.686 -0.353 RESID 91 (Y): HA 4.620 4.620 4.911 -0.291 RESID 91 (Y): C 174.313 174.313 175.769 -1.456 RESID 91 (Y): CA 56.764 56.764 56.861 -0.097 RESID 91 (Y): CB 41.054 41.054 40.683 0.371 RESID 91 (Y): H 9.552 9.552 9.937 -0.385 RESID 92 (T): N 117.709 117.709 119.200 -1.491 RESID 92 (T): HA 4.941 4.941 4.699 0.242 RESID 92 (T): C 172.464 172.464 173.424 -0.960 RESID 92 (T): CA 61.320 61.320 61.368 -0.048 RESID 92 (T): CB 69.546 69.546 68.751 0.795 RESID 92 (T): H 8.705 8.705 9.117 -0.412 RESID 93 (Y): N 122.946 122.946 125.859 -2.913 RESID 93 (Y): HA 5.431 5.431 5.380 0.051 RESID 93 (Y): C 174.846 174.846 175.138 -0.292 RESID 93 (Y): CA 55.804 55.804 56.616 -0.812 RESID 93 (Y): CB 42.627 42.627 42.474 0.153 RESID 93 (Y): H 9.381 9.381 9.649 -0.268 RESID 94 (E): N 121.240 121.240 121.164 0.076 RESID 94 (E): HA 4.901 4.901 5.074 -0.173 RESID 94 (E): C 177.060 177.060 175.612 1.448 RESID 94 (E): CA 54.073 54.073 53.890 0.183 RESID 94 (E): CB 33.787 33.787 34.300 -0.513 RESID 94 (E): H 9.100 9.100 9.349 -0.249 RESID 95 (I): N 128.525 128.525 126.964 1.561 RESID 95 (I): HA 3.737 3.737 4.056 -0.319 RESID 95 (I): C 176.261 176.261 176.579 -0.318 RESID 95 (I): CA 64.664 64.664 63.392 1.272 RESID 95 (I): CB 37.472 37.472 36.402 1.070 RESID 95 (I): H 9.293 9.293 8.510 0.783 RESID 96 (Q): N 127.221 127.221 128.321 -1.100 RESID 96 (Q): HA 4.831 4.831 4.412 0.419 RESID 96 (Q): C 174.674 174.674 176.199 -1.525 RESID 96 (Q): CA 54.632 54.632 57.187 -2.555 RESID 96 (Q): CB 31.165 31.165 30.167 0.998 RESID 96 (Q): H 10.106 10.106 8.676 1.430 RESID 97 (K): N 120.717 120.717 118.627 2.090 RESID 97 (K): HA 4.658 4.658 4.621 0.037 RESID 97 (K): C 173.200 173.200 174.302 -1.102 RESID 97 (K): CA 56.528 56.528 55.732 0.796 RESID 97 (K): CB 36.462 36.462 35.138 1.324 RESID 97 (K): H 7.958 7.958 7.663 0.295 RESID 98 (I): N 125.089 125.089 124.514 0.575 RESID 98 (I): HA 5.221 5.221 4.535 0.686 RESID 98 (I): C 175.821 175.821 175.873 -0.052 RESID 98 (I): CA 60.078 60.078 60.257 -0.179 RESID 98 (I): CB 42.082 42.082 39.669 2.413 RESID 98 (I): H 8.458 8.458 8.507 -0.049 RESID 99 (W): N 129.003 129.003 127.491 1.512 RESID 99 (W): HA 4.661 4.661 4.967 -0.306 RESID 99 (W): C 170.353 170.353 172.950 -2.597 RESID 99 (W): CA 56.388 56.388 55.919 0.469 RESID 99 (W): CB 31.158 31.158 30.597 0.561 RESID 99 (W): H 9.291 9.291 7.908 1.383 RESID 100 (I): N 117.739 117.739 120.196 -2.457 RESID 100 (I): HA 4.616 4.616 4.827 -0.211 RESID 100 (I): C 176.258 176.258 175.397 0.861 RESID 100 (I): CA 58.973 58.973 60.146 -1.173 RESID 100 (I): CB 40.734 40.734 41.209 -0.475 RESID 100 (I): H 7.778 7.778 8.362 -0.584 RESID 101 (T): N 120.676 120.676 119.361 1.315 RESID 101 (T): HA 4.755 4.755 4.453 0.302 RESID 101 (T): C 172.069 172.069 172.936 -0.867 RESID 101 (T): CA 57.557 57.557 59.645 -2.088 RESID 101 (T): CB 70.656 70.656 70.624 0.032 RESID 101 (T): H 8.587 8.587 8.571 0.016 RESID 102 (H): N 119.885 119.885 119.633 0.252 RESID 102 (H): HA 5.401 5.401 4.567 0.834 RESID 102 (H): C 176.781 176.781 177.033 -0.252 RESID 102 (H): CA 54.482 54.482 56.927 -2.445 RESID 102 (H): CB 31.240 31.240 29.847 1.393 RESID 102 (H): H 8.194 8.194 7.784 0.410 RESID 103 (A): N 121.632 121.632 124.857 -3.225 RESID 103 (A): HA 3.710 3.710 4.152 -0.442 RESID 103 (A): C 177.587 177.587 177.398 0.189 RESID 103 (A): CA 54.899 54.899 54.316 0.583 RESID 103 (A): CB 17.981 17.981 19.256 -1.274 RESID 103 (A): H 8.405 8.405 8.753 -0.348 RESID 104 (D): N 114.513 114.513 113.959 0.554 RESID 104 (D): HA 4.603 4.603 4.619 -0.016 RESID 104 (D): C 175.283 175.283 175.874 -0.591 RESID 104 (D): CA 53.070 53.070 52.666 0.404 RESID 104 (D): CB 40.034 40.034 40.277 -0.243 RESID 104 (D): H 8.314 8.314 8.206 0.108 RESID 105 (D): N 119.184 119.184 122.318 -3.134 RESID 105 (D): HA 4.170 4.170 4.614 -0.444 RESID 105 (D): C 177.674 177.674 177.201 0.473 RESID 105 (D): CA 54.268 54.268 54.162 0.106 RESID 105 (D): CB 39.846 39.846 40.863 -1.017 RESID 105 (D): H 7.043 7.043 7.517 -0.474 RESID 106 (R): N 127.998 127.998 127.007 0.991 RESID 106 (R): HA 4.368 4.368 3.973 0.395 RESID 106 (R): C 177.709 177.709 178.127 -0.418 RESID 106 (R): CA 55.888 55.888 58.997 -3.109 RESID 106 (R): CB 29.264 29.264 29.459 -0.195 RESID 106 (R): H 8.921 8.921 8.268 0.653 RESID 107 (T): N 111.880 111.880 112.349 -0.469 RESID 107 (T): HA 4.139 4.139 4.027 0.112 RESID 107 (T): C 173.548 173.548 175.476 -1.928 RESID 107 (T): CA 62.350 62.350 64.739 -2.389 RESID 107 (T): CB 68.935 68.935 68.486 0.450 RESID 107 (T): H 8.857 8.857 8.284 0.573 RESID 108 (V): N 118.971 118.971 116.118 2.853 RESID 108 (V): HA 3.942 3.942 4.375 -0.433 RESID 108 (V): C 176.853 176.853 175.437 1.416 RESID 108 (V): CA 63.878 63.878 61.785 2.093 RESID 108 (V): CB 32.470 32.470 32.881 -0.411 RESID 108 (V): H 6.811 6.811 7.699 -0.888 RESID 109 (I): N 120.334 120.334 119.297 1.037 RESID 109 (I): HA 3.438 3.438 4.116 -0.678 RESID 109 (I): C 173.191 173.191 176.040 -2.849 RESID 109 (I): CA 60.963 60.963 60.151 0.812 RESID 109 (I): CB 33.933 33.933 36.716 -2.783 RESID 109 (I): H 8.053 8.053 8.120 -0.067 RESID 110 (I): N 118.981 118.981 118.568 0.413 RESID 110 (I): HA 4.542 4.542 4.477 0.065 RESID 110 (I): C 174.405 174.405 174.956 -0.551 RESID 110 (I): CA 57.932 57.932 59.066 -1.134 RESID 110 (I): CB 42.146 42.146 38.575 3.571 RESID 110 (I): H 6.877 6.877 7.644 -0.767 RESID 111 (K): N 123.307 123.307 120.299 3.008 RESID 111 (K): HA 4.609 4.609 4.625 -0.015 RESID 111 (K): C 176.528 176.528 176.081 0.447 RESID 111 (K): CA 56.695 56.695 55.830 0.865 RESID 111 (K): CB 33.092 33.092 33.911 -0.819 RESID 111 (K): H 8.492 8.492 8.115 0.377 RESID 112 (K): N 121.425 121.425 123.335 -1.910 RESID 112 (K): HA 4.706 4.706 4.507 0.199 RESID 112 (K): C 175.996 175.996 175.274 0.722 RESID 112 (K): CA 53.271 53.271 55.520 -2.249 RESID 112 (K): CB 36.089 36.089 35.114 0.975 RESID 112 (K): H 8.351 8.351 8.705 -0.354 RESID 113 (E): N 119.533 119.533 120.869 -1.336 RESID 113 (E): HA 4.372 4.372 4.253 0.119 RESID 113 (E): C 174.477 174.477 175.574 -1.097 RESID 113 (E): CA 55.175 55.175 56.089 -0.914 RESID 113 (E): CB 29.097 29.097 30.063 -0.966 RESID 113 (E): H 8.815 8.815 8.755 0.060 RESID 114 (E): N 117.843 117.843 117.284 0.559 RESID 114 (E): HA 4.701 4.701 4.739 -0.038 RESID 114 (E): C 172.378 172.378 174.232 -1.854 RESID 114 (E): CA 52.633 52.633 53.067 -0.434 RESID 114 (E): CB 30.487 30.487 29.807 0.680 RESID 114 (E): H 7.426 7.426 7.692 -0.266 RESID 115 (P): HA 4.725 4.725 4.986 -0.261 RESID 115 (P): CA 62.352 62.352 63.000 -0.648 RESID 115 (P): CB 30.706 30.706 31.096 -0.390 RESID 116 (I): N 130.464 130.464 123.711 6.753 RESID 116 (I): HA 4.785 4.785 4.918 -0.133 RESID 116 (I): C 172.992 172.992 174.400 -1.408 RESID 116 (I): CA 56.976 56.976 58.616 -1.640 RESID 116 (I): CB 41.420 41.420 41.545 -0.125 RESID 116 (I): H 7.830 7.830 8.251 -0.421 RESID 117 (L): N 128.504 128.504 129.054 -0.550 RESID 117 (L): HA 5.307 5.307 5.228 0.079 RESID 117 (L): C 174.488 174.488 175.177 -0.689 RESID 117 (L): CA 52.062 52.062 53.171 -1.109 RESID 117 (L): CB 45.447 45.447 44.615 0.832 RESID 117 (L): H 8.838 8.838 8.556 0.282 RESID 118 (T): N 125.436 125.436 123.884 1.552 RESID 118 (T): HA 5.417 5.417 4.925 0.492 RESID 118 (T): C 173.169 173.169 172.576 0.593 RESID 118 (T): CA 60.596 60.596 61.900 -1.304 RESID 118 (T): CB 68.558 68.558 70.422 -1.864 RESID 118 (T): H 8.938 8.938 9.210 -0.272 RESID 119 (L): N 128.310 128.310 130.252 -1.942 RESID 119 (L): HA 5.103 5.103 4.989 0.114 RESID 119 (L): C 174.404 174.404 174.951 -0.547 RESID 119 (L): CA 52.439 52.439 53.339 -0.900 RESID 119 (L): CB 44.373 44.373 44.532 -0.160 RESID 119 (L): H 9.280 9.280 8.916 0.364 RESID 120 (T): N 117.635 117.635 120.928 -3.293 RESID 120 (T): HA 5.590 5.590 5.546 0.044 RESID 120 (T): C 172.735 172.735 174.484 -1.749 RESID 120 (T): CA 57.360 57.360 59.757 -2.397 RESID 120 (T): CB 70.136 70.136 70.390 -0.254 RESID 120 (T): H 8.640 8.640 9.308 -0.668 RESID 121 (T): N 116.149 116.149 118.313 -2.164 RESID 121 (T): HA 4.766 4.766 5.673 -0.907 RESID 121 (T): C 174.145 174.145 174.078 0.067 RESID 121 (T): CA 59.550 59.550 59.943 -0.393 RESID 121 (T): CB 71.701 71.701 72.726 -1.025 RESID 121 (T): H 8.374 8.374 9.155 -0.781 RESID 123 (Y): N 121.847 121.847 118.392 3.455 RESID 123 (Y): H 7.461 7.461 8.601 -1.140 RESID 125 (F): N 120.754 120.754 119.529 1.225 RESID 125 (F): HA 4.420 4.420 4.612 -0.192 RESID 125 (F): C 176.083 176.083 175.411 0.672 RESID 125 (F): CA 58.918 58.918 58.910 0.008 RESID 125 (F): CB 38.624 38.624 39.509 -0.885 RESID 125 (F): H 7.334 7.334 8.781 -1.447 RESID 126 (D): N 114.938 114.938 117.217 -2.279 RESID 126 (D): HA 4.548 4.548 4.310 0.238 RESID 126 (D): C 175.285 175.285 174.927 0.358 RESID 126 (D): CA 51.974 51.974 53.940 -1.966 RESID 126 (D): CB 39.454 39.454 42.184 -2.730 RESID 126 (D): H 8.179 8.179 7.784 0.395 RESID 127 (Y): N 121.170 121.170 120.238 0.932 RESID 127 (Y): HA 3.947 3.947 4.608 -0.661 RESID 127 (Y): C 175.022 175.022 174.113 0.909 RESID 127 (Y): CA 58.734 58.734 57.286 1.448 RESID 127 (Y): CB 39.330 39.330 40.664 -1.334 RESID 127 (Y): H 7.196 7.196 7.690 -0.494 RESID 128 (I): N 127.293 127.293 122.848 4.445 RESID 128 (I): HA 4.081 4.081 3.802 0.279 RESID 128 (I): C 174.579 174.579 175.183 -0.604 RESID 128 (I): CA 60.165 60.165 60.887 -0.722 RESID 128 (I): CB 37.120 37.120 37.890 -0.770 RESID 128 (I): H 7.634 7.634 7.249 0.385 RESID 129 (G): N 114.862 114.862 117.122 -2.260 RESID 129 (G): C 172.992 172.992 173.248 -0.256 RESID 129 (G): CA 43.458 43.458 44.938 -1.480 RESID 129 (G): H 8.150 8.150 8.517 -0.367 RESID 130 (D): N 122.165 122.165 125.259 -3.094 RESID 130 (D): HA 4.639 4.639 4.839 -0.200 RESID 130 (D): C 174.579 174.579 175.218 -0.639 RESID 130 (D): CA 53.344 53.344 52.832 0.512 RESID 130 (D): CB 39.979 39.979 42.154 -2.175 RESID 130 (D): H 8.541 8.541 8.647 -0.106 RESID 131 (A): N 129.087 129.087 128.298 0.789 RESID 131 (A): HA 3.673 3.673 3.884 -0.211 RESID 131 (A): C 176.791 176.791 176.850 -0.059 RESID 131 (A): CA 50.186 50.186 51.062 -0.876 RESID 131 (A): CB 17.692 17.692 18.534 -0.842 RESID 131 (A): H 8.280 8.280 8.617 -0.337 RESID 133 (D): N 117.477 117.477 115.942 1.535 RESID 133 (D): HA 5.512 5.512 4.713 0.799 RESID 133 (D): C 175.988 175.988 175.537 0.451 RESID 133 (D): CA 53.067 53.067 52.953 0.114 RESID 133 (D): CB 45.102 45.102 41.850 3.252 RESID 133 (D): H 7.355 7.355 7.871 -0.516 RESID 134 (R): N 120.986 120.986 118.540 2.446 RESID 134 (R): HA 4.871 4.871 4.821 0.050 RESID 134 (R): C 172.288 172.288 174.792 -2.504 RESID 134 (R): CA 53.958 53.958 53.572 0.386 RESID 134 (R): CB 33.787 33.787 31.993 1.794 RESID 134 (R): H 9.308 9.308 8.828 0.480 RESID 135 (Y): N 127.342 127.342 124.905 2.437 RESID 135 (Y): HA 4.037 4.037 4.491 -0.454 RESID 135 (Y): C 173.811 173.811 174.198 -0.387 RESID 135 (Y): CA 57.419 57.419 59.034 -1.615 RESID 135 (Y): CB 40.515 40.515 39.440 1.075 RESID 135 (Y): H 8.867 8.867 8.900 -0.033 RESID 136 (I): N 128.458 128.458 128.077 0.381 RESID 136 (I): HA 4.133 4.133 4.702 -0.569 RESID 136 (I): C 173.610 173.610 173.691 -0.081 RESID 136 (I): CA 58.968 58.968 59.718 -0.750 RESID 136 (I): CB 40.998 40.998 41.335 -0.337 RESID 136 (I): H 8.569 8.569 8.100 0.469 RESID 137 (I): N 123.623 123.623 128.530 -4.907 RESID 137 (I): HA 4.330 4.330 4.100 0.230 RESID 137 (I): C 173.524 173.524 173.871 -0.347 RESID 137 (I): CA 59.873 59.873 59.801 0.072 RESID 137 (I): CB 40.767 40.767 39.720 1.047 RESID 137 (I): H 8.263 8.263 8.859 -0.596 RESID 138 (E): N 127.009 127.009 129.385 -2.376 RESID 138 (E): HA 5.219 5.219 5.021 0.198 RESID 138 (E): C 175.383 175.383 174.822 0.561 RESID 138 (E): CA 54.895 54.895 54.578 0.317 RESID 138 (E): CB 33.904 33.904 32.605 1.299 RESID 138 (E): H 9.166 9.166 7.899 1.267 RESID 139 (A): N 132.785 132.785 127.817 4.968 RESID 139 (A): HA 5.231 5.231 5.418 -0.187 RESID 139 (A): C 173.789 173.789 175.206 -1.417 RESID 139 (A): CA 50.197 50.197 50.620 -0.423 RESID 139 (A): CB 24.262 24.262 23.489 0.773 RESID 139 (A): H 10.313 10.313 8.790 1.523 RESID 140 (K): N 120.672 120.672 121.428 -0.756 RESID 140 (K): HA 5.062 5.062 5.026 0.036 RESID 140 (K): C 175.807 175.807 175.581 0.226 RESID 140 (K): CA 54.250 54.250 53.711 0.539 RESID 140 (K): CB 34.937 34.937 36.515 -1.578 RESID 140 (K): H 8.507 8.507 8.868 -0.361 RESID 141 (L): N 126.557 126.557 128.476 -1.919 RESID 141 (L): HA 4.107 4.107 3.993 0.114 RESID 141 (L): C 177.236 177.236 176.897 0.339 RESID 141 (L): CA 56.169 56.169 55.658 0.511 RESID 141 (L): CB 42.408 42.408 42.348 0.060 RESID 141 (L): H 7.560 7.560 8.381 -0.821 RESID 142 (T): N 119.454 119.454 119.117 0.337 RESID 142 (T): HA 4.522 4.522 4.467 0.055 RESID 142 (T): C 175.187 175.187 175.220 -0.033 RESID 142 (T): CA 60.915 60.915 62.239 -1.323 RESID 142 (T): CB 69.490 69.490 70.585 -1.095 RESID 142 (T): H 9.562 9.562 9.097 0.465 RESID 143 (G): N 109.946 109.946 108.949 0.997 RESID 143 (G): C 170.713 170.713 172.194 -1.481 RESID 143 (G): CA 45.254 45.254 44.354 0.900 RESID 143 (G): H 7.513 7.513 7.565 -0.052 RESID 144 (S): N 112.778 112.778 114.294 -1.516 RESID 144 (S): HA 5.059 5.059 4.833 0.226 RESID 144 (S): C 173.178 173.178 172.474 0.704 RESID 144 (S): CA 56.393 56.393 57.120 -0.727 RESID 144 (S): CB 65.587 65.587 65.743 -0.156 RESID 144 (S): H 7.877 7.877 7.807 0.070 RESID 145 (Y): N 119.351 119.351 123.631 -4.280 RESID 145 (Y): HA 4.755 4.755 4.714 0.041 RESID 145 (Y): C 174.580 174.580 174.663 -0.083 RESID 145 (Y): CA 56.413 56.413 56.679 -0.266 RESID 145 (Y): CB 40.096 40.096 42.287 -2.191 RESID 145 (Y): H 8.374 8.374 9.262 -0.888 RESID 146 (S): N 117.533 117.533 117.086 0.447 RESID 146 (S): HA 4.564 4.564 4.602 -0.038 RESID 146 (S): CA 58.000 58.000 56.973 1.027 RESID 146 (S): CB 63.905 63.905 64.285 -0.380 RESID 146 (S): H 8.502 8.502 8.402 0.100 N HA C CA CB H RESID 8 (T): -0.314 0.150 -1.787 -3.203 0.418 -0.423 RESID 9 (E): 4.515 0.540 0.194 -2.451 0.319 -0.198 RESID 10 (H): 2.677 -0.074 -0.384 -0.496 -0.415 -0.866 RESID 11 (K): -0.142 -0.010 -0.541 -1.089 0.412 0.871 RESID 12 (E): 1.949 -0.144 0.047 0.224 -0.400 0.335 RESID 13 (G): 0.108 ----- 0.079 -0.109 ----- 0.218 RESID 14 (E): 0.370 -0.387 0.610 1.372 -1.345 0.396 RESID 15 (K): -0.719 0.720 0.762 0.148 0.596 0.088 RESID 16 (V): -0.137 0.531 -0.536 -1.802 1.907 1.297 RESID 17 (A): 1.403 -0.024 -0.274 1.343 0.362 0.525 RESID 18 (M): -3.476 0.216 0.218 -1.149 -1.767 -0.146 RESID 19 (L): -2.356 -0.051 -0.704 -0.943 0.407 0.100 RESID 20 (N): 0.745 0.076 0.575 -0.388 -1.169 0.619 RESID 21 (I): -0.924 -0.053 -0.247 0.290 -2.161 -0.422 RESID 22 (P): ----- -0.232 ----- 0.259 -0.215 ----- RESID 23 (K): -3.630 -0.200 -0.039 0.247 1.182 0.864 RESID 24 (L): -5.786 -0.157 -0.654 -1.137 1.439 -0.976 RESID 25 (K): -2.583 -0.172 -0.325 -0.792 -0.431 0.245 RESID 26 (K): -2.615 0.096 0.318 -0.773 1.153 -1.563 RESID 27 (K): 0.650 0.620 0.565 -0.999 -0.346 0.077 RESID 28 (F): -2.217 0.014 1.019 -0.352 -0.568 -0.022 RESID 29 (S): 2.667 0.245 -2.010 2.134 1.032 0.188 RESID 30 (I): -4.751 0.677 -0.180 -1.776 0.959 -0.173 RESID 31 (Y): 0.558 0.404 -1.062 -0.701 0.337 0.728 RESID 32 (W): -3.770 0.027 -0.260 -2.398 -1.169 -0.040 RESID 33 (G): 7.610 ----- -0.298 -0.014 ----- -0.112 RESID 34 (A): -6.156 0.070 -0.090 -0.868 -0.213 -0.033 RESID 35 (D): -5.241 -0.178 0.092 -1.161 -0.842 -0.059 RESID 36 (D): -1.744 -0.191 0.283 0.666 -1.189 -0.035 RESID 37 (A): -1.416 -0.136 1.758 0.458 -0.785 0.366 RESID 38 (T): ----- -0.386 ----- 6.915 3.216 0.101 RESID 42 (G): -0.803 ----- ----- 1.422 ----- ----- RESID 43 (V): 1.794 -0.259 -1.094 0.201 2.415 0.758 RESID 44 (G): 0.256 ----- 0.601 -0.203 ----- 0.927 RESID 45 (M): 4.064 -0.061 -0.241 -1.008 -1.016 -0.192 RESID 46 (F): 2.580 -0.731 0.640 0.630 0.684 0.191 RESID 47 (V): 3.894 -0.368 -0.340 -0.441 -0.247 0.110 RESID 48 (S): -3.257 -0.054 -0.775 -0.562 0.406 -0.455 RESID 49 (D): -1.912 -0.031 -2.123 -0.879 -0.721 -0.045 RESID 50 (V): -3.495 -0.072 -1.410 -1.349 -0.411 0.213 RESID 51 (T): -6.415 0.835 0.213 -3.142 2.246 -0.996 RESID 52 (T): -9.170 0.149 3.762 -0.537 1.415 -0.060 RESID 53 (T): -2.458 -0.179 2.931 1.587 -2.693 0.442 RESID 54 (P): ----- -0.481 ----- 2.179 -0.810 ----- RESID 55 (S): -10.620 0.274 2.297 0.550 -1.568 -0.986 RESID 56 (G): 0.513 ----- 1.674 -0.276 ----- 0.432 RESID 57 (G): -5.082 ----- -0.639 0.902 ----- -1.167 RESID 58 (G): -0.587 ----- 0.341 -0.845 ----- -0.299 RESID 59 (H): 6.303 0.441 0.583 -2.191 -0.161 0.706 RESID 60 (T): 1.912 -0.138 -1.168 -0.157 0.077 0.505 RESID 61 (V): -1.706 -0.114 -0.557 -1.774 0.151 -0.187 RESID 62 (L): -1.235 0.011 0.012 -1.715 -2.682 -0.162 RESID 63 (S): 2.122 -0.599 0.907 -1.683 -1.785 0.569 RESID 64 (G): 4.833 ----- 1.556 0.228 ----- 0.434 RESID 74 (G): ----- ----- -1.740 -0.475 ----- ----- RESID 75 (Q): -3.483 0.079 0.232 -1.536 -0.404 -0.275 RESID 76 (L): -2.877 -0.032 0.594 -0.170 1.750 -0.871 RESID 77 (K): 2.492 0.114 -0.292 -2.587 2.258 1.952 RESID 78 (E): -1.826 -0.864 -0.083 0.391 -1.474 -0.020 RESID 79 (K): -0.128 -0.535 0.048 2.401 -2.471 0.961 RESID 80 (D): -1.065 0.338 0.772 1.050 -0.638 0.496 RESID 81 (T): -1.454 0.297 0.817 0.189 -0.673 -0.192 RESID 82 (L): -4.684 -0.029 -0.804 -0.281 1.069 -0.445 RESID 83 (V): -2.362 -0.029 -0.381 -0.383 1.587 -0.598 RESID 84 (L): 0.712 0.302 -0.632 -0.259 3.012 0.494 RESID 85 (E): 0.543 -0.150 0.698 -0.629 -0.486 0.123 RESID 86 (Y): -0.433 0.055 -0.677 -0.425 -0.803 -0.234 RESID 87 (D): 1.822 -0.420 -3.992 -0.759 -0.120 -0.346 RESID 88 (N): -1.134 -0.217 -0.320 -0.454 -1.048 -0.246 RESID 89 (K): 0.012 -0.165 -1.212 -0.756 1.062 -0.170 RESID 90 (T): -1.468 -0.525 -1.101 0.830 0.108 -0.800 RESID 91 (Y): -0.353 -0.291 -1.456 -0.097 0.371 -0.385 RESID 92 (T): -1.491 0.242 -0.960 -0.048 0.795 -0.412 RESID 93 (Y): -2.913 0.051 -0.292 -0.812 0.153 -0.268 RESID 94 (E): 0.076 -0.173 1.448 0.183 -0.513 -0.249 RESID 95 (I): 1.561 -0.319 -0.318 1.272 1.070 0.783 RESID 96 (Q): -1.100 0.419 -1.525 -2.555 0.998 1.430 RESID 97 (K): 2.090 0.037 -1.102 0.796 1.324 0.295 RESID 98 (I): 0.575 0.686 -0.052 -0.179 2.413 -0.049 RESID 99 (W): 1.512 -0.306 -2.597 0.469 0.561 1.383 RESID 100 (I): -2.457 -0.211 0.861 -1.173 -0.475 -0.584 RESID 101 (T): 1.315 0.302 -0.867 -2.088 0.032 0.016 RESID 102 (H): 0.252 0.834 -0.252 -2.445 1.393 0.410 RESID 103 (A): -3.225 -0.442 0.189 0.583 -1.274 -0.348 RESID 104 (D): 0.554 -0.016 -0.591 0.404 -0.243 0.108 RESID 105 (D): -3.134 -0.444 0.473 0.106 -1.017 -0.474 RESID 106 (R): 0.991 0.395 -0.418 -3.109 -0.195 0.653 RESID 107 (T): -0.469 0.112 -1.928 -2.389 0.450 0.573 RESID 108 (V): 2.853 -0.433 1.416 2.093 -0.411 -0.888 RESID 109 (I): 1.037 -0.678 -2.849 0.812 -2.783 -0.067 RESID 110 (I): 0.413 0.065 -0.551 -1.134 3.571 -0.767 RESID 111 (K): 3.008 -0.015 0.447 0.865 -0.819 0.377 RESID 112 (K): -1.910 0.199 0.722 -2.249 0.975 -0.354 RESID 113 (E): -1.336 0.119 -1.097 -0.914 -0.966 0.060 RESID 114 (E): 0.559 -0.038 -1.854 -0.434 0.680 -0.266 RESID 115 (P): ----- -0.261 ----- -0.648 -0.390 ----- RESID 116 (I): 6.753 -0.133 -1.408 -1.640 -0.125 -0.421 RESID 117 (L): -0.550 0.079 -0.689 -1.109 0.832 0.282 RESID 118 (T): 1.552 0.492 0.593 -1.304 -1.864 -0.272 RESID 119 (L): -1.942 0.114 -0.547 -0.900 -0.160 0.364 RESID 120 (T): -3.293 0.044 -1.749 -2.397 -0.254 -0.668 RESID 121 (T): -2.164 -0.907 0.067 -0.393 -1.025 -0.781 RESID 123 (Y): 3.455 ----- ----- ----- ----- -1.140 RESID 125 (F): 1.225 -0.192 0.672 0.008 -0.885 -1.447 RESID 126 (D): -2.279 0.238 0.358 -1.966 -2.730 0.395 RESID 127 (Y): 0.932 -0.661 0.909 1.448 -1.334 -0.494 RESID 128 (I): 4.445 0.279 -0.604 -0.722 -0.770 0.385 RESID 129 (G): -2.260 ----- -0.256 -1.480 ----- -0.367 RESID 130 (D): -3.094 -0.200 -0.639 0.512 -2.175 -0.106 RESID 131 (A): 0.789 -0.211 -0.059 -0.876 -0.842 -0.337 RESID 133 (D): 1.535 0.799 0.451 0.114 3.252 -0.516 RESID 134 (R): 2.446 0.050 -2.504 0.386 1.794 0.480 RESID 135 (Y): 2.437 -0.454 -0.387 -1.615 1.075 -0.033 RESID 136 (I): 0.381 -0.569 -0.081 -0.750 -0.337 0.469 RESID 137 (I): -4.907 0.230 -0.347 0.072 1.047 -0.596 RESID 138 (E): -2.376 0.198 0.561 0.317 1.299 1.267 RESID 139 (A): 4.968 -0.187 -1.417 -0.423 0.773 1.523 RESID 140 (K): -0.756 0.036 0.226 0.539 -1.578 -0.361 RESID 141 (L): -1.919 0.114 0.339 0.511 0.060 -0.821 RESID 142 (T): 0.337 0.055 -0.033 -1.323 -1.095 0.465 RESID 143 (G): 0.997 ----- -1.481 0.900 ----- -0.052 RESID 144 (S): -1.516 0.226 0.704 -0.727 -0.156 0.070 RESID 145 (Y): -4.280 0.041 -0.083 -0.266 -2.191 -0.888 RESID 146 (S): 0.447 -0.038 ----- 1.027 -0.380 0.100 DATA CS_STAT_INFO N RMS: 2.983 ppm Count: 120 Average Difference: 0.497 +/- 2.954 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 134 Average Difference: 0.017 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 1.116 ppm Count: 117 Average Difference: 0.208 +/- 1.102 ppm DATA CS_STAT_INFO CA RMS: 1.379 ppm Count: 124 Average Difference: 0.371 +/- 1.334 ppm DATA CS_STAT_INFO CB RMS: 1.323 ppm Count: 113 Average Difference: 0.041 +/- 1.328 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 120 Average Difference: 0.003 +/- 0.616 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 7 (Q): N 122.485 122.485 119.680 2.805 RESID 7 (Q): CA 55.218 55.218 55.718 -0.499 RESID 7 (Q): CB 28.842 28.842 28.902 -0.060 RESID 7 (Q): H 8.175 8.175 8.414 -0.239 RESID 8 (T): N 115.244 115.244 112.456 2.788 RESID 8 (T): HA 4.189 4.189 4.411 -0.222 RESID 8 (T): C 173.961 173.961 174.947 -0.986 RESID 8 (T): CA 61.486 61.486 62.111 -0.625 RESID 8 (T): CB 69.316 69.316 69.371 -0.055 RESID 8 (T): H 8.027 8.027 7.800 0.228 RESID 9 (E): N 123.496 123.496 122.052 1.444 RESID 9 (E): HA 4.060 4.060 4.511 -0.451 RESID 9 (E): C 175.555 175.555 176.405 -0.850 RESID 9 (E): CA 55.868 55.868 56.164 -0.296 RESID 9 (E): CB 29.611 29.611 30.653 -1.042 RESID 9 (E): H 8.225 8.225 8.107 0.118 RESID 10 (H): N 119.084 119.084 118.449 0.635 RESID 10 (H): HA 4.384 4.384 4.443 -0.059 RESID 10 (H): C 173.742 173.742 175.015 -1.273 RESID 10 (H): CA 53.932 53.932 54.852 -0.920 RESID 10 (H): CB 28.922 28.922 28.968 -0.046 RESID 10 (H): H 7.357 7.357 8.809 -1.452 RESID 11 (K): N 121.509 121.509 121.476 0.033 RESID 11 (K): HA 4.469 4.469 4.321 0.148 RESID 11 (K): C 176.210 176.210 176.470 -0.260 RESID 11 (K): CA 54.245 54.245 56.599 -2.354 RESID 11 (K): CB 33.548 33.548 33.574 -0.026 RESID 11 (K): H 8.409 8.409 7.842 0.567 RESID 12 (E): N 123.025 123.025 122.554 0.471 RESID 12 (E): HA 4.240 4.240 4.123 0.117 RESID 12 (E): C 178.023 178.023 177.455 0.568 RESID 12 (E): CA 58.350 58.350 57.344 1.006 RESID 12 (E): CB 29.254 29.254 29.199 0.055 RESID 12 (E): H 8.929 8.929 8.713 0.216 RESID 13 (G): N 113.216 113.216 112.974 0.242 RESID 13 (G): C 174.141 174.141 173.971 0.170 RESID 13 (G): CA 45.243 45.243 45.142 0.101 RESID 13 (G): H 9.714 9.714 9.556 0.158 RESID 14 (E): N 120.782 120.782 120.965 -0.183 RESID 14 (E): HA 4.472 4.472 4.898 -0.426 RESID 14 (E): C 176.436 176.436 175.936 0.500 RESID 14 (E): CA 55.641 55.641 53.897 1.744 RESID 14 (E): CB 30.989 30.989 32.135 -1.145 RESID 14 (E): H 8.289 8.289 8.030 0.259 RESID 15 (K): N 125.126 125.126 125.142 -0.016 RESID 15 (K): HA 4.100 4.100 3.579 0.521 RESID 15 (K): C 176.970 176.970 176.304 0.666 RESID 15 (K): CA 57.098 57.098 57.518 -0.420 RESID 15 (K): CB 31.680 31.680 31.859 -0.179 RESID 15 (K): H 8.978 8.978 8.909 0.069 RESID 16 (V): N 119.214 119.214 118.947 0.267 RESID 16 (V): HA 4.572 4.572 4.081 0.491 RESID 16 (V): C 174.148 174.148 174.651 -0.503 RESID 16 (V): CA 60.141 60.141 61.725 -1.584 RESID 16 (V): CB 34.881 34.881 33.408 1.473 RESID 16 (V): H 8.976 8.976 7.902 1.074 RESID 17 (A): N 121.368 121.368 121.190 0.178 RESID 17 (A): HA 5.186 5.186 5.128 0.058 RESID 17 (A): C 174.664 174.664 174.933 -0.269 RESID 17 (A): CA 51.098 51.098 49.770 1.327 RESID 17 (A): CB 22.853 22.853 22.497 0.356 RESID 17 (A): H 8.069 8.069 7.458 0.611 RESID 18 (M): N 116.475 116.475 119.744 -3.269 RESID 18 (M): HA 5.303 5.303 4.950 0.353 RESID 18 (M): C 174.413 174.413 174.010 0.403 RESID 18 (M): CA 53.607 53.607 54.500 -0.893 RESID 18 (M): CB 35.038 35.038 37.005 -1.967 RESID 18 (M): H 8.142 8.142 8.218 -0.076 RESID 19 (L): N 126.244 126.244 126.101 0.143 RESID 19 (L): HA 5.268 5.268 5.198 0.070 RESID 19 (L): C 173.617 173.617 174.253 -0.636 RESID 19 (L): CA 52.851 52.851 53.500 -0.649 RESID 19 (L): CB 44.705 44.705 44.883 -0.178 RESID 19 (L): H 9.369 9.369 9.268 0.101 RESID 20 (N): N 126.596 126.596 125.768 0.828 RESID 20 (N): HA 5.340 5.340 5.394 -0.054 RESID 20 (N): C 174.316 174.316 173.952 0.364 RESID 20 (N): CA 51.344 51.344 51.917 -0.573 RESID 20 (N): CB 40.972 40.972 41.530 -0.558 RESID 20 (N): H 10.032 10.032 8.715 1.317 RESID 21 (I): N 123.799 123.799 126.281 -2.482 RESID 21 (I): HA 4.829 4.829 4.841 -0.012 RESID 21 (I): C 174.409 174.409 175.035 -0.626 RESID 21 (I): CA 58.243 58.243 58.378 -0.135 RESID 21 (I): CB 37.477 37.477 38.953 -1.476 RESID 21 (I): H 8.614 8.614 9.368 -0.754 RESID 22 (P): HA 4.178 4.178 4.368 -0.190 RESID 22 (P): CA 65.629 65.629 65.435 0.194 RESID 22 (P): CB 31.806 31.806 32.314 -0.508 RESID 23 (K): N 118.170 118.170 118.981 -0.811 RESID 23 (K): HA 3.943 3.943 4.133 -0.190 RESID 23 (K): C 177.231 177.231 177.642 -0.411 RESID 23 (K): CA 58.643 58.643 59.098 -0.455 RESID 23 (K): CB 33.171 33.171 31.991 1.180 RESID 23 (K): H 9.365 9.365 8.375 0.990 RESID 24 (L): N 111.984 111.984 116.543 -4.559 RESID 24 (L): HA 4.319 4.319 4.563 -0.244 RESID 24 (L): C 175.562 175.562 175.823 -0.261 RESID 24 (L): CA 52.965 52.965 54.303 -1.338 RESID 24 (L): CB 42.473 42.473 41.076 1.397 RESID 24 (L): H 6.919 6.919 7.898 -0.979 RESID 25 (K): N 115.814 115.814 117.689 -1.875 RESID 25 (K): HA 3.849 3.849 3.947 -0.098 RESID 25 (K): C 175.297 175.297 175.474 -0.177 RESID 25 (K): CA 56.598 56.598 57.598 -1.000 RESID 25 (K): CB 28.918 28.918 29.834 -0.916 RESID 25 (K): H 7.912 7.912 7.535 0.377 RESID 26 (K): N 115.145 115.145 118.875 -3.730 RESID 26 (K): HA 4.559 4.559 4.395 0.164 RESID 26 (K): C 173.961 173.961 175.016 -1.055 RESID 26 (K): CA 53.788 53.788 54.906 -1.118 RESID 26 (K): CB 37.483 37.483 35.820 1.663 RESID 26 (K): H 6.765 6.765 7.996 -1.231 RESID 27 (K): N 119.758 119.758 119.930 -0.172 RESID 27 (K): HA 5.452 5.452 5.265 0.187 RESID 27 (K): C 175.482 175.482 175.128 0.354 RESID 27 (K): CA 53.883 53.883 55.047 -1.164 RESID 27 (K): CB 35.855 35.855 35.908 -0.053 RESID 27 (K): H 7.885 7.885 7.964 -0.079 RESID 28 (F): N 119.077 119.077 121.151 -2.074 RESID 28 (F): HA 4.871 4.871 4.894 -0.023 RESID 28 (F): C 175.477 175.477 174.453 1.024 RESID 28 (F): CA 56.100 56.100 56.946 -0.846 RESID 28 (F): CB 42.734 42.734 44.091 -1.357 RESID 28 (F): H 9.397 9.397 9.410 -0.013 RESID 29 (S): N 121.189 121.189 117.603 3.586 RESID 29 (S): HA 4.848 4.848 4.687 0.161 RESID 29 (S): C 172.010 172.010 173.243 -1.233 RESID 29 (S): CA 59.961 59.961 57.823 2.138 RESID 29 (S): CB 64.433 64.433 64.080 0.353 RESID 29 (S): H 9.010 9.010 8.726 0.284 RESID 30 (I): N 120.881 120.881 125.916 -5.035 RESID 30 (I): HA 4.942 4.942 4.369 0.573 RESID 30 (I): C 174.874 174.874 174.795 0.079 RESID 30 (I): CA 57.775 57.775 58.694 -0.918 RESID 30 (I): CB 38.001 38.001 37.152 0.849 RESID 30 (I): H 8.084 8.084 8.766 -0.682 RESID 31 (Y): N 127.573 127.573 126.809 0.764 RESID 31 (Y): HA 5.299 5.299 4.834 0.465 RESID 31 (Y): C 174.806 174.806 175.618 -0.812 RESID 31 (Y): CA 56.120 56.120 56.824 -0.704 RESID 31 (Y): CB 41.139 41.139 40.479 0.660 RESID 31 (Y): H 9.174 9.174 8.521 0.653 RESID 32 (W): N 121.993 121.993 125.770 -3.777 RESID 32 (W): HA 4.583 4.583 4.498 0.085 RESID 32 (W): C 175.194 175.194 176.350 -1.156 RESID 32 (W): CA 57.396 57.396 59.615 -2.219 RESID 32 (W): CB 29.670 29.670 30.695 -1.025 RESID 32 (W): H 9.007 9.007 9.151 -0.144 RESID 33 (G): N 120.470 120.470 112.702 7.768 RESID 33 (G): C 171.936 171.936 171.902 0.034 RESID 33 (G): CA 44.532 44.532 44.372 0.160 RESID 33 (G): H 7.758 7.758 7.005 0.753 RESID 34 (A): N 120.239 120.239 123.774 -3.535 RESID 34 (A): HA 4.447 4.447 4.411 0.036 RESID 34 (A): C 176.174 176.174 175.608 0.566 RESID 34 (A): CA 49.913 49.913 51.544 -1.631 RESID 34 (A): CB 18.955 18.955 20.960 -2.005 RESID 34 (A): H 7.883 7.883 8.009 -0.126 RESID 35 (D): N 118.828 118.828 125.316 -6.488 RESID 35 (D): HA 4.450 4.450 4.723 -0.273 RESID 35 (D): C 175.990 175.990 176.313 -0.323 RESID 35 (D): CA 53.030 53.030 54.221 -1.191 RESID 35 (D): CB 41.508 41.508 42.100 -0.592 RESID 35 (D): H 7.944 7.944 8.435 -0.491 RESID 36 (D): N 121.051 121.051 124.047 -2.996 RESID 36 (D): HA 4.335 4.335 4.360 -0.025 RESID 36 (D): C 177.296 177.296 177.436 -0.140 RESID 36 (D): CA 55.183 55.183 56.259 -1.076 RESID 36 (D): CB 39.837 39.837 41.180 -1.343 RESID 36 (D): H 8.509 8.509 8.738 -0.229 RESID 37 (A): N 119.568 119.568 120.795 -1.227 RESID 37 (A): HA 4.060 4.060 4.191 -0.131 RESID 37 (A): C 179.598 179.598 177.478 2.120 RESID 37 (A): CA 53.967 53.967 53.745 0.222 RESID 37 (A): CB 18.009 18.009 18.905 -0.896 RESID 37 (A): H 8.169 8.169 8.159 0.010 RESID 38 (T): HA 3.850 3.850 4.330 -0.480 RESID 38 (T): CA 68.437 68.437 60.879 7.558 RESID 38 (T): CB 72.916 72.916 70.391 2.525 RESID 38 (T): H 7.621 7.621 6.946 0.675 RESID 42 (G): N 106.310 106.310 104.804 1.506 RESID 42 (G): CA 46.480 46.480 44.650 1.830 RESID 43 (V): N 121.961 121.961 119.279 2.682 RESID 43 (V): HA 4.481 4.481 4.526 -0.045 RESID 43 (V): C 174.308 174.308 174.524 -0.216 RESID 43 (V): CA 61.079 61.079 59.238 1.841 RESID 43 (V): CB 32.911 32.911 30.378 2.533 RESID 43 (V): H 8.247 8.247 7.621 0.626 RESID 44 (G): N 114.325 114.325 113.974 0.351 RESID 44 (G): C 172.465 172.465 171.899 0.566 RESID 44 (G): CA 43.458 43.458 44.087 -0.629 RESID 44 (G): H 9.063 9.063 8.598 0.465 RESID 45 (M): N 125.031 125.031 122.821 2.210 RESID 45 (M): HA 4.742 4.742 5.194 -0.452 RESID 45 (M): C 173.873 173.873 174.002 -0.129 RESID 45 (M): CA 54.084 54.084 53.204 0.880 RESID 45 (M): CB 34.548 34.548 35.101 -0.553 RESID 45 (M): H 8.966 8.966 9.027 -0.061 RESID 46 (F): N 127.637 127.637 126.774 0.863 RESID 46 (F): HA 3.611 3.611 4.305 -0.694 RESID 46 (F): C 175.023 175.023 174.214 0.809 RESID 46 (F): CA 59.286 59.286 58.248 1.038 RESID 46 (F): CB 40.644 40.644 40.288 0.356 RESID 46 (F): H 8.790 8.790 8.303 0.487 RESID 47 (V): N 130.695 130.695 127.293 3.402 RESID 47 (V): HA 3.663 3.663 3.784 -0.121 RESID 47 (V): C 174.235 174.235 174.504 -0.269 RESID 47 (V): CA 61.455 61.455 61.592 -0.137 RESID 47 (V): CB 32.002 32.002 32.865 -0.863 RESID 47 (V): H 7.942 7.942 7.259 0.683 RESID 48 (S): N 120.391 120.391 121.622 -1.231 RESID 48 (S): HA 4.626 4.626 4.593 0.033 RESID 48 (S): C 173.167 173.167 173.104 0.063 RESID 48 (S): CA 57.384 57.384 57.198 0.186 RESID 48 (S): CB 65.720 65.720 66.208 -0.488 RESID 48 (S): H 7.971 7.971 8.067 -0.096 RESID 49 (D): N 117.498 117.498 120.816 -3.318 RESID 49 (D): HA 4.603 4.603 4.517 0.086 RESID 49 (D): C 174.539 174.539 177.661 -3.122 RESID 49 (D): CA 55.222 55.222 55.982 -0.760 RESID 49 (D): CB 40.206 40.206 41.295 -1.089 RESID 49 (D): H 8.701 8.701 8.760 -0.059 RESID 50 (V): N 109.465 109.465 113.733 -4.268 RESID 50 (V): HA 4.455 4.455 4.200 0.255 RESID 50 (V): C 174.487 174.487 176.036 -1.549 RESID 50 (V): CA 60.840 60.840 63.262 -2.422 RESID 50 (V): CB 32.067 32.067 31.831 0.236 RESID 50 (V): H 7.770 7.770 7.962 -0.192 RESID 51 (T): N 110.572 110.572 112.128 -1.556 RESID 51 (T): HA 5.293 5.293 4.380 0.913 RESID 51 (T): C 174.591 174.591 174.671 -0.080 RESID 51 (T): CA 58.487 58.487 61.993 -3.506 RESID 51 (T): CB 71.674 71.674 69.649 2.025 RESID 51 (T): H 7.095 7.095 7.622 -0.527 RESID 52 (T): N 109.706 109.706 115.465 -5.759 RESID 52 (T): HA 4.988 4.988 4.804 0.184 RESID 52 (T): C 177.060 177.060 173.161 3.899 RESID 52 (T): CA 59.777 59.777 60.237 -0.460 RESID 52 (T): CB 72.911 72.911 71.040 1.871 RESID 52 (T): H 8.836 8.836 9.106 -0.270 RESID 53 (T): N 113.970 113.970 114.989 -1.019 RESID 53 (T): HA 4.601 4.601 4.814 -0.213 RESID 53 (T): C 176.085 176.085 173.148 2.937 RESID 53 (T): CA 60.920 60.920 59.898 1.022 RESID 53 (T): CB 67.192 67.192 69.656 -2.464 RESID 53 (T): H 8.857 8.857 8.346 0.511 RESID 54 (P): HA 4.023 4.023 4.601 -0.578 RESID 54 (P): CA 64.658 64.658 62.688 1.970 RESID 54 (P): CB 29.665 29.665 30.426 -0.761 RESID 55 (S): N 105.932 105.932 116.977 -11.045 RESID 55 (S): HA 4.448 4.448 4.155 0.293 RESID 55 (S): C 176.253 176.253 173.922 2.331 RESID 55 (S): CA 58.086 58.086 57.375 0.711 RESID 55 (S): CB 62.950 62.950 64.263 -1.313 RESID 55 (S): H 6.879 6.879 7.907 -1.028 RESID 56 (G): N 109.826 109.826 109.034 0.792 RESID 56 (G): C 175.832 175.832 174.215 1.617 RESID 56 (G): CA 45.213 45.213 45.342 -0.129 RESID 56 (G): H 7.733 7.733 7.378 0.355 RESID 57 (G): N 105.805 105.805 111.276 -5.471 RESID 57 (G): C 172.905 172.905 173.398 -0.493 RESID 57 (G): CA 46.480 46.480 45.571 0.909 RESID 57 (G): H 7.481 7.481 8.726 -1.245 RESID 58 (G): N 109.086 109.086 109.099 -0.013 RESID 58 (G): C 172.807 172.807 172.533 0.274 RESID 58 (G): CA 43.642 43.642 44.577 -0.935 RESID 58 (G): H 7.549 7.549 7.863 -0.314 RESID 59 (H): N 127.776 127.776 121.524 6.252 RESID 59 (H): HA 5.162 5.162 4.980 0.182 RESID 59 (H): C 174.930 174.930 174.142 0.788 RESID 59 (H): CA 52.820 52.820 55.111 -2.291 RESID 59 (H): CB 30.250 30.250 30.602 -0.352 RESID 59 (H): H 9.517 9.517 8.722 0.795 RESID 60 (T): N 127.768 127.768 125.408 2.360 RESID 60 (T): HA 4.870 4.870 5.060 -0.190 RESID 60 (T): C 171.847 171.847 173.024 -1.177 RESID 60 (T): CA 61.358 61.358 61.569 -0.211 RESID 60 (T): CB 69.821 69.821 70.231 -0.410 RESID 60 (T): H 9.769 9.769 9.160 0.609 RESID 61 (V): N 126.493 126.493 127.132 -0.639 RESID 61 (V): HA 4.641 4.641 4.930 -0.289 RESID 61 (V): C 173.794 173.794 174.316 -0.522 RESID 61 (V): CA 59.808 59.808 60.823 -1.015 RESID 61 (V): CB 33.334 33.334 33.835 -0.501 RESID 61 (V): H 8.534 8.534 8.791 -0.257 RESID 62 (L): N 126.342 126.342 128.135 -1.793 RESID 62 (L): HA 5.345 5.345 5.245 0.100 RESID 62 (L): C 175.554 175.554 175.375 0.179 RESID 62 (L): CA 51.143 51.143 53.126 -1.983 RESID 62 (L): CB 43.344 43.344 45.373 -2.029 RESID 62 (L): H 9.284 9.284 9.382 -0.098 RESID 63 (S): N 116.370 116.370 116.483 -0.113 RESID 63 (S): HA 5.328 5.328 5.810 -0.482 RESID 63 (S): C 174.576 174.576 173.375 1.201 RESID 63 (S): CA 54.893 54.893 56.050 -1.157 RESID 63 (S): CB 64.901 64.901 65.576 -0.675 RESID 63 (S): H 9.117 9.117 9.101 0.016 RESID 64 (G): N 111.783 111.783 111.594 0.189 RESID 64 (G): C 173.058 173.058 171.444 1.614 RESID 64 (G): CA 45.547 45.547 44.831 0.716 RESID 64 (G): H 8.723 8.723 8.043 0.680 RESID 74 (G): C 173.703 173.703 175.614 -1.911 RESID 74 (G): CA 45.507 45.507 46.517 -1.010 RESID 75 (Q): N 116.093 116.093 119.065 -2.972 RESID 75 (Q): HA 4.229 4.229 4.159 0.070 RESID 75 (Q): C 177.319 177.319 176.730 0.589 RESID 75 (Q): CA 56.016 56.016 57.903 -1.887 RESID 75 (Q): CB 29.310 29.310 29.536 -0.226 RESID 75 (Q): H 7.598 7.598 7.716 -0.118 RESID 76 (L): N 117.894 117.894 115.165 2.729 RESID 76 (L): HA 4.373 4.373 4.805 -0.432 RESID 76 (L): C 175.639 175.639 174.659 0.980 RESID 76 (L): CA 54.578 54.578 54.202 0.376 RESID 76 (L): CB 41.720 41.720 41.847 -0.127 RESID 76 (L): H 7.285 7.285 7.575 -0.290 RESID 77 (K): N 122.287 122.287 119.616 2.671 RESID 77 (K): HA 4.545 4.545 4.386 0.159 RESID 77 (K): C 175.553 175.553 176.145 -0.592 RESID 77 (K): CA 53.336 53.336 56.286 -2.950 RESID 77 (K): CB 36.380 36.380 34.644 1.736 RESID 77 (K): H 9.513 9.513 8.092 1.421 RESID 78 (E): N 118.949 118.949 121.026 -2.077 RESID 78 (E): HA 3.523 3.523 4.456 -0.933 RESID 78 (E): C 177.053 177.053 177.044 0.009 RESID 78 (E): CA 59.205 59.205 58.541 0.665 RESID 78 (E): CB 28.284 28.284 29.741 -1.457 RESID 78 (E): H 8.900 8.900 8.934 -0.034 RESID 79 (K): N 114.843 114.843 115.741 -0.898 RESID 79 (K): HA 3.751 3.751 4.422 -0.671 RESID 79 (K): C 176.434 176.434 176.167 0.267 RESID 79 (K): CA 59.231 59.231 56.726 2.505 RESID 79 (K): CB 29.657 29.657 32.530 -2.873 RESID 79 (K): H 8.909 8.909 7.992 0.917 RESID 80 (D): N 119.664 119.664 121.085 -1.421 RESID 80 (D): HA 4.946 4.946 4.641 0.305 RESID 80 (D): C 175.886 175.886 174.758 1.128 RESID 80 (D): CA 55.661 55.661 54.872 0.789 RESID 80 (D): CB 41.782 41.782 42.023 -0.241 RESID 80 (D): H 8.052 8.052 7.595 0.457 RESID 81 (T): N 111.597 111.597 115.765 -4.168 RESID 81 (T): HA 5.321 5.321 4.981 0.340 RESID 81 (T): C 174.221 174.221 173.873 0.348 RESID 81 (T): CA 61.103 61.103 61.356 -0.253 RESID 81 (T): CB 71.264 71.264 70.968 0.296 RESID 81 (T): H 8.083 8.083 8.301 -0.218 RESID 82 (L): N 120.358 120.358 127.173 -6.815 RESID 82 (L): HA 4.836 4.836 4.692 0.144 RESID 82 (L): C 174.850 174.850 176.143 -1.293 RESID 82 (L): CA 53.721 53.721 54.214 -0.493 RESID 82 (L): CB 45.655 45.655 43.127 2.528 RESID 82 (L): H 8.684 8.684 8.990 -0.306 RESID 83 (V): N 121.834 121.834 123.489 -1.655 RESID 83 (V): HA 5.269 5.269 5.308 -0.039 RESID 83 (V): C 174.766 174.766 175.530 -0.764 RESID 83 (V): CA 61.157 61.157 61.055 0.102 RESID 83 (V): CB 34.923 34.923 32.850 2.073 RESID 83 (V): H 8.670 8.670 8.682 -0.012 RESID 84 (L): N 129.811 129.811 130.202 -0.391 RESID 84 (L): HA 5.647 5.647 5.015 0.632 RESID 84 (L): C 175.644 175.644 176.190 -0.546 RESID 84 (L): CA 53.160 53.160 53.864 -0.704 RESID 84 (L): CB 46.815 46.815 42.737 4.078 RESID 84 (L): H 10.025 10.025 9.412 0.612 RESID 85 (E): N 125.273 125.273 125.721 -0.448 RESID 85 (E): HA 5.293 5.293 5.284 0.009 RESID 85 (E): C 175.910 175.910 175.104 0.806 RESID 85 (E): CA 54.716 54.716 55.554 -0.838 RESID 85 (E): CB 30.904 30.904 30.936 -0.032 RESID 85 (E): H 9.117 9.117 8.877 0.240 RESID 86 (Y): N 125.299 125.299 125.959 -0.660 RESID 86 (Y): HA 4.825 4.825 4.737 0.088 RESID 86 (Y): C 174.077 174.077 174.629 -0.552 RESID 86 (Y): CA 57.516 57.516 57.949 -0.433 RESID 86 (Y): CB 41.720 41.720 42.547 -0.827 RESID 86 (Y): H 9.056 9.056 9.224 -0.168 RESID 87 (D): N 131.006 131.006 128.464 2.542 RESID 87 (D): HA 3.921 3.921 4.337 -0.416 RESID 87 (D): C 171.773 171.773 175.776 -4.003 RESID 87 (D): CA 54.613 54.613 55.341 -0.728 RESID 87 (D): CB 39.659 39.659 39.842 -0.183 RESID 87 (D): H 9.071 9.071 9.354 -0.283 RESID 88 (N): N 109.843 109.843 111.149 -1.306 RESID 88 (N): HA 4.159 4.159 4.370 -0.211 RESID 88 (N): C 173.995 173.995 174.200 -0.205 RESID 88 (N): CA 54.528 54.528 55.051 -0.523 RESID 88 (N): CB 37.383 37.383 38.429 -1.046 RESID 88 (N): H 8.613 8.613 8.816 -0.203 RESID 89 (K): N 119.021 119.021 118.731 0.290 RESID 89 (K): HA 4.714 4.714 4.819 -0.105 RESID 89 (K): C 174.644 174.644 175.755 -1.111 RESID 89 (K): CA 55.133 55.133 55.649 -0.516 RESID 89 (K): CB 36.460 36.460 35.598 0.862 RESID 89 (K): H 7.903 7.903 7.984 -0.081 RESID 90 (T): N 117.141 117.141 117.848 -0.707 RESID 90 (T): HA 4.819 4.819 5.348 -0.529 RESID 90 (T): C 172.823 172.823 173.830 -1.007 RESID 90 (T): CA 61.745 61.745 61.190 0.555 RESID 90 (T): CB 69.709 69.709 70.282 -0.573 RESID 90 (T): H 8.451 8.451 9.110 -0.659 RESID 91 (Y): N 127.333 127.333 127.037 0.296 RESID 91 (Y): HA 4.620 4.620 4.772 -0.152 RESID 91 (Y): C 174.313 174.313 175.783 -1.470 RESID 91 (Y): CA 56.764 56.764 56.708 0.056 RESID 91 (Y): CB 41.054 41.054 40.720 0.334 RESID 91 (Y): H 9.552 9.552 9.705 -0.153 RESID 92 (T): N 117.709 117.709 119.499 -1.790 RESID 92 (T): HA 4.941 4.941 4.679 0.262 RESID 92 (T): C 172.464 172.464 173.389 -0.925 RESID 92 (T): CA 61.320 61.320 61.703 -0.383 RESID 92 (T): CB 69.546 69.546 68.697 0.849 RESID 92 (T): H 8.705 8.705 8.870 -0.165 RESID 93 (Y): N 122.946 122.946 126.720 -3.774 RESID 93 (Y): HA 5.431 5.431 5.305 0.126 RESID 93 (Y): C 174.846 174.846 175.303 -0.457 RESID 93 (Y): CA 55.804 55.804 56.739 -0.935 RESID 93 (Y): CB 42.627 42.627 42.106 0.521 RESID 93 (Y): H 9.381 9.381 9.678 -0.297 RESID 94 (E): N 121.240 121.240 120.051 1.189 RESID 94 (E): HA 4.901 4.901 5.098 -0.197 RESID 94 (E): C 177.060 177.060 176.260 0.800 RESID 94 (E): CA 54.073 54.073 54.161 -0.088 RESID 94 (E): CB 33.787 33.787 32.939 0.848 RESID 94 (E): H 9.100 9.100 9.304 -0.204 RESID 95 (I): N 128.525 128.525 125.185 3.340 RESID 95 (I): HA 3.737 3.737 4.142 -0.405 RESID 95 (I): C 176.261 176.261 176.619 -0.358 RESID 95 (I): CA 64.664 64.664 63.045 1.619 RESID 95 (I): CB 37.472 37.472 36.456 1.016 RESID 95 (I): H 9.293 9.293 8.505 0.788 RESID 96 (Q): N 127.221 127.221 128.295 -1.074 RESID 96 (Q): HA 4.831 4.831 4.345 0.486 RESID 96 (Q): C 174.674 174.674 176.071 -1.397 RESID 96 (Q): CA 54.632 54.632 57.262 -2.630 RESID 96 (Q): CB 31.165 31.165 30.095 1.071 RESID 96 (Q): H 10.106 10.106 8.542 1.564 RESID 97 (K): N 120.717 120.717 117.997 2.720 RESID 97 (K): HA 4.658 4.658 4.627 0.031 RESID 97 (K): C 173.200 173.200 174.377 -1.177 RESID 97 (K): CA 56.528 56.528 55.598 0.930 RESID 97 (K): CB 36.462 36.462 35.100 1.362 RESID 97 (K): H 7.958 7.958 7.734 0.224 RESID 98 (I): N 125.089 125.089 124.511 0.578 RESID 98 (I): HA 5.221 5.221 4.705 0.516 RESID 98 (I): C 175.821 175.821 175.767 0.054 RESID 98 (I): CA 60.078 60.078 60.225 -0.147 RESID 98 (I): CB 42.082 42.082 39.676 2.406 RESID 98 (I): H 8.458 8.458 8.553 -0.095 RESID 99 (W): N 129.003 129.003 126.993 2.010 RESID 99 (W): HA 4.661 4.661 4.960 -0.299 RESID 99 (W): C 170.353 170.353 172.861 -2.508 RESID 99 (W): CA 56.388 56.388 55.695 0.693 RESID 99 (W): CB 31.158 31.158 30.482 0.676 RESID 99 (W): H 9.291 9.291 8.196 1.095 RESID 100 (I): N 117.739 117.739 120.128 -2.389 RESID 100 (I): HA 4.616 4.616 4.784 -0.168 RESID 100 (I): C 176.258 176.258 175.455 0.803 RESID 100 (I): CA 58.973 58.973 60.290 -1.317 RESID 100 (I): CB 40.734 40.734 40.978 -0.244 RESID 100 (I): H 7.778 7.778 8.377 -0.599 RESID 101 (T): N 120.676 120.676 121.077 -0.401 RESID 101 (T): HA 4.755 4.755 4.779 -0.024 RESID 101 (T): C 172.069 172.069 172.868 -0.799 RESID 101 (T): CA 57.557 57.557 59.221 -1.664 RESID 101 (T): CB 70.656 70.656 70.958 -0.302 RESID 101 (T): H 8.587 8.587 8.460 0.127 RESID 102 (H): N 119.885 119.885 121.397 -1.512 RESID 102 (H): HA 5.401 5.401 4.442 0.959 RESID 102 (H): C 176.781 176.781 176.394 0.387 RESID 102 (H): CA 54.482 54.482 57.457 -2.975 RESID 102 (H): CB 31.240 31.240 31.178 0.062 RESID 102 (H): H 8.194 8.194 8.760 -0.566 RESID 103 (A): N 121.632 121.632 126.937 -5.305 RESID 103 (A): HA 3.710 3.710 4.115 -0.405 RESID 103 (A): C 177.587 177.587 177.549 0.038 RESID 103 (A): CA 54.899 54.899 53.925 0.974 RESID 103 (A): CB 17.981 17.981 18.959 -0.978 RESID 103 (A): H 8.405 8.405 9.236 -0.831 RESID 104 (D): N 114.513 114.513 116.441 -1.928 RESID 104 (D): HA 4.603 4.603 4.690 -0.087 RESID 104 (D): C 175.283 175.283 175.459 -0.176 RESID 104 (D): CA 53.070 53.070 54.579 -1.509 RESID 104 (D): CB 40.034 40.034 41.092 -1.058 RESID 104 (D): H 8.314 8.314 7.789 0.525 RESID 105 (D): N 119.184 119.184 121.182 -1.998 RESID 105 (D): HA 4.170 4.170 4.748 -0.578 RESID 105 (D): C 177.674 177.674 176.854 0.820 RESID 105 (D): CA 54.268 54.268 52.966 1.302 RESID 105 (D): CB 39.846 39.846 40.774 -0.928 RESID 105 (D): H 7.043 7.043 7.672 -0.629 RESID 106 (R): N 127.998 127.998 127.131 0.867 RESID 106 (R): HA 4.368 4.368 4.123 0.245 RESID 106 (R): C 177.709 177.709 177.994 -0.285 RESID 106 (R): CA 55.888 55.888 58.521 -2.633 RESID 106 (R): CB 29.264 29.264 29.857 -0.593 RESID 106 (R): H 8.921 8.921 8.041 0.880 RESID 107 (T): N 111.880 111.880 113.629 -1.749 RESID 107 (T): HA 4.139 4.139 4.083 0.056 RESID 107 (T): C 173.548 173.548 175.174 -1.626 RESID 107 (T): CA 62.350 62.350 65.540 -3.190 RESID 107 (T): CB 68.935 68.935 68.153 0.782 RESID 107 (T): H 8.857 8.857 8.226 0.631 RESID 108 (V): N 118.971 118.971 116.450 2.521 RESID 108 (V): HA 3.942 3.942 4.341 -0.399 RESID 108 (V): C 176.853 176.853 175.603 1.250 RESID 108 (V): CA 63.878 63.878 62.740 1.138 RESID 108 (V): CB 32.470 32.470 33.090 -0.619 RESID 108 (V): H 6.811 6.811 7.465 -0.654 RESID 109 (I): N 120.334 120.334 119.135 1.199 RESID 109 (I): HA 3.438 3.438 4.316 -0.878 RESID 109 (I): C 173.191 173.191 176.550 -3.359 RESID 109 (I): CA 60.963 60.963 60.463 0.500 RESID 109 (I): CB 33.933 33.933 37.840 -3.907 RESID 109 (I): H 8.053 8.053 8.261 -0.208 RESID 110 (I): N 118.981 118.981 119.346 -0.365 RESID 110 (I): HA 4.542 4.542 4.457 0.085 RESID 110 (I): C 174.405 174.405 174.483 -0.078 RESID 110 (I): CA 57.932 57.932 59.650 -1.718 RESID 110 (I): CB 42.146 42.146 38.348 3.798 RESID 110 (I): H 6.877 6.877 7.741 -0.864 RESID 111 (K): N 123.307 123.307 118.712 4.595 RESID 111 (K): HA 4.609 4.609 4.839 -0.230 RESID 111 (K): C 176.528 176.528 175.637 0.891 RESID 111 (K): CA 56.695 56.695 55.209 1.486 RESID 111 (K): CB 33.092 33.092 34.302 -1.210 RESID 111 (K): H 8.492 8.492 8.018 0.474 RESID 112 (K): N 121.425 121.425 120.701 0.724 RESID 112 (K): HA 4.706 4.706 4.484 0.222 RESID 112 (K): C 175.996 175.996 175.788 0.208 RESID 112 (K): CA 53.271 53.271 55.395 -2.124 RESID 112 (K): CB 36.089 36.089 35.542 0.547 RESID 112 (K): H 8.351 8.351 8.444 -0.093 RESID 113 (E): N 119.533 119.533 121.819 -2.286 RESID 113 (E): HA 4.372 4.372 4.237 0.135 RESID 113 (E): C 174.477 174.477 175.972 -1.495 RESID 113 (E): CA 55.175 55.175 56.462 -1.287 RESID 113 (E): CB 29.097 29.097 30.014 -0.917 RESID 113 (E): H 8.815 8.815 8.845 -0.030 RESID 114 (E): N 117.843 117.843 117.702 0.141 RESID 114 (E): HA 4.701 4.701 4.703 -0.002 RESID 114 (E): C 172.378 172.378 174.147 -1.769 RESID 114 (E): CA 52.633 52.633 52.913 -0.280 RESID 114 (E): CB 30.487 30.487 31.635 -1.148 RESID 114 (E): H 7.426 7.426 7.727 -0.301 RESID 115 (P): HA 4.725 4.725 4.969 -0.244 RESID 115 (P): CA 62.352 62.352 63.026 -0.674 RESID 115 (P): CB 30.706 30.706 31.240 -0.534 RESID 116 (I): N 130.464 130.464 123.396 7.068 RESID 116 (I): HA 4.785 4.785 4.905 -0.120 RESID 116 (I): C 172.992 172.992 174.565 -1.573 RESID 116 (I): CA 56.976 56.976 58.529 -1.553 RESID 116 (I): CB 41.420 41.420 41.576 -0.156 RESID 116 (I): H 7.830 7.830 8.066 -0.236 RESID 117 (L): N 128.504 128.504 129.450 -0.946 RESID 117 (L): HA 5.307 5.307 5.057 0.250 RESID 117 (L): C 174.488 174.488 175.183 -0.695 RESID 117 (L): CA 52.062 52.062 53.238 -1.176 RESID 117 (L): CB 45.447 45.447 44.182 1.265 RESID 117 (L): H 8.838 8.838 8.443 0.395 RESID 118 (T): N 125.436 125.436 123.295 2.141 RESID 118 (T): HA 5.417 5.417 5.081 0.336 RESID 118 (T): C 173.169 173.169 172.705 0.464 RESID 118 (T): CA 60.596 60.596 61.527 -0.931 RESID 118 (T): CB 68.558 68.558 70.862 -2.304 RESID 118 (T): H 8.938 8.938 9.077 -0.139 RESID 119 (L): N 128.310 128.310 129.461 -1.151 RESID 119 (L): HA 5.103 5.103 4.939 0.164 RESID 119 (L): C 174.404 174.404 174.941 -0.537 RESID 119 (L): CA 52.439 52.439 53.426 -0.987 RESID 119 (L): CB 44.373 44.373 44.782 -0.409 RESID 119 (L): H 9.280 9.280 8.804 0.476 RESID 120 (T): N 117.635 117.635 121.043 -3.408 RESID 120 (T): HA 5.590 5.590 5.596 -0.006 RESID 120 (T): C 172.735 172.735 173.896 -1.161 RESID 120 (T): CA 57.360 57.360 59.788 -2.428 RESID 120 (T): CB 70.136 70.136 70.076 0.060 RESID 120 (T): H 8.640 8.640 9.269 -0.629 RESID 121 (T): N 116.149 116.149 121.987 -5.838 RESID 121 (T): HA 4.766 4.766 5.407 -0.641 RESID 121 (T): C 174.145 174.145 172.945 1.200 RESID 121 (T): CA 59.550 59.550 60.219 -0.669 RESID 121 (T): CB 71.701 71.701 71.663 0.038 RESID 121 (T): H 8.374 8.374 8.329 0.045 RESID 123 (Y): N 121.847 121.847 118.877 2.970 RESID 123 (Y): H 7.461 7.461 8.092 -0.631 RESID 125 (F): N 120.754 120.754 116.280 4.474 RESID 125 (F): HA 4.420 4.420 4.349 0.071 RESID 125 (F): C 176.083 176.083 175.179 0.904 RESID 125 (F): CA 58.918 58.918 59.898 -0.980 RESID 125 (F): CB 38.624 38.624 38.232 0.392 RESID 125 (F): H 7.334 7.334 8.736 -1.402 RESID 126 (D): N 114.938 114.938 117.927 -2.989 RESID 126 (D): HA 4.548 4.548 4.471 0.077 RESID 126 (D): C 175.285 175.285 176.165 -0.880 RESID 126 (D): CA 51.974 51.974 53.631 -1.657 RESID 126 (D): CB 39.454 39.454 39.376 0.078 RESID 126 (D): H 8.179 8.179 7.584 0.595 RESID 127 (Y): N 121.170 121.170 120.827 0.343 RESID 127 (Y): HA 3.947 3.947 4.036 -0.089 RESID 127 (Y): C 175.022 175.022 174.846 0.176 RESID 127 (Y): CA 58.734 58.734 60.433 -1.699 RESID 127 (Y): CB 39.330 39.330 39.168 0.162 RESID 127 (Y): H 7.196 7.196 8.354 -1.158 RESID 128 (I): N 127.293 127.293 117.912 9.381 RESID 128 (I): HA 4.081 4.081 3.679 0.402 RESID 128 (I): C 174.579 174.579 176.722 -2.143 RESID 128 (I): CA 60.165 60.165 62.364 -2.199 RESID 128 (I): CB 37.120 37.120 36.038 1.081 RESID 128 (I): H 7.634 7.634 8.177 -0.543 RESID 129 (G): N 114.862 114.862 116.722 -1.860 RESID 129 (G): C 172.992 172.992 172.801 0.191 RESID 129 (G): CA 43.458 43.458 44.733 -1.274 RESID 129 (G): H 8.150 8.150 8.227 -0.077 RESID 130 (D): N 122.165 122.165 125.166 -3.001 RESID 130 (D): HA 4.639 4.639 4.683 -0.044 RESID 130 (D): C 174.579 174.579 174.723 -0.144 RESID 130 (D): CA 53.344 53.344 52.807 0.537 RESID 130 (D): CB 39.979 39.979 42.618 -2.639 RESID 130 (D): H 8.541 8.541 7.848 0.694 RESID 131 (A): N 129.087 129.087 125.785 3.302 RESID 131 (A): HA 3.673 3.673 4.118 -0.445 RESID 131 (A): C 176.791 176.791 177.052 -0.261 RESID 131 (A): CA 50.186 50.186 51.548 -1.362 RESID 131 (A): CB 17.692 17.692 18.126 -0.434 RESID 131 (A): H 8.280 8.280 8.502 -0.222 RESID 133 (D): N 117.477 117.477 114.292 3.185 RESID 133 (D): HA 5.512 5.512 4.481 1.031 RESID 133 (D): C 175.988 175.988 174.651 1.337 RESID 133 (D): CA 53.067 53.067 53.269 -0.202 RESID 133 (D): CB 45.102 45.102 42.125 2.977 RESID 133 (D): H 7.355 7.355 7.533 -0.178 RESID 134 (R): N 120.986 120.986 121.636 -0.650 RESID 134 (R): HA 4.871 4.871 4.682 0.189 RESID 134 (R): C 172.288 172.288 175.034 -2.746 RESID 134 (R): CA 53.958 53.958 54.789 -0.831 RESID 134 (R): CB 33.787 33.787 32.872 0.915 RESID 134 (R): H 9.308 9.308 8.637 0.671 RESID 135 (Y): N 127.342 127.342 125.602 1.740 RESID 135 (Y): HA 4.037 4.037 4.331 -0.294 RESID 135 (Y): C 173.811 173.811 174.101 -0.290 RESID 135 (Y): CA 57.419 57.419 59.154 -1.736 RESID 135 (Y): CB 40.515 40.515 39.702 0.813 RESID 135 (Y): H 8.867 8.867 9.038 -0.171 RESID 136 (I): N 128.458 128.458 127.045 1.413 RESID 136 (I): HA 4.133 4.133 4.672 -0.539 RESID 136 (I): C 173.610 173.610 174.109 -0.499 RESID 136 (I): CA 58.968 58.968 58.517 0.451 RESID 136 (I): CB 40.998 40.998 38.036 2.962 RESID 136 (I): H 8.569 8.569 8.400 0.169 RESID 137 (I): N 123.623 123.623 127.521 -3.898 RESID 137 (I): HA 4.330 4.330 4.158 0.172 RESID 137 (I): C 173.524 173.524 174.689 -1.165 RESID 137 (I): CA 59.873 59.873 58.642 1.231 RESID 137 (I): CB 40.767 40.767 36.945 3.822 RESID 137 (I): H 8.263 8.263 8.604 -0.341 RESID 138 (E): N 127.009 127.009 128.937 -1.928 RESID 138 (E): HA 5.219 5.219 4.833 0.386 RESID 138 (E): C 175.383 175.383 174.852 0.531 RESID 138 (E): CA 54.895 54.895 55.047 -0.152 RESID 138 (E): CB 33.904 33.904 32.559 1.345 RESID 138 (E): H 9.166 9.166 8.007 1.159 RESID 139 (A): N 132.785 132.785 127.761 5.024 RESID 139 (A): HA 5.231 5.231 5.330 -0.099 RESID 139 (A): C 173.789 173.789 175.422 -1.633 RESID 139 (A): CA 50.197 50.197 50.565 -0.367 RESID 139 (A): CB 24.262 24.262 23.324 0.938 RESID 139 (A): H 10.313 10.313 8.731 1.582 RESID 140 (K): N 120.672 120.672 122.140 -1.468 RESID 140 (K): HA 5.062 5.062 5.039 0.023 RESID 140 (K): C 175.807 175.807 175.384 0.423 RESID 140 (K): CA 54.250 54.250 53.861 0.389 RESID 140 (K): CB 34.937 34.937 36.744 -1.807 RESID 140 (K): H 8.507 8.507 8.843 -0.336 RESID 141 (L): N 126.557 126.557 129.139 -2.582 RESID 141 (L): HA 4.107 4.107 3.939 0.168 RESID 141 (L): C 177.236 177.236 176.853 0.383 RESID 141 (L): CA 56.169 56.169 55.580 0.589 RESID 141 (L): CB 42.408 42.408 42.321 0.087 RESID 141 (L): H 7.560 7.560 8.422 -0.862 RESID 142 (T): N 119.454 119.454 120.014 -0.560 RESID 142 (T): HA 4.522 4.522 4.425 0.097 RESID 142 (T): C 175.187 175.187 174.826 0.361 RESID 142 (T): CA 60.915 60.915 62.052 -1.137 RESID 142 (T): CB 69.490 69.490 70.333 -0.843 RESID 142 (T): H 9.562 9.562 9.231 0.331 RESID 143 (G): N 109.946 109.946 109.462 0.484 RESID 143 (G): C 170.713 170.713 171.916 -1.203 RESID 143 (G): CA 45.254 45.254 44.084 1.170 RESID 143 (G): H 7.513 7.513 7.496 0.017 RESID 144 (S): N 112.778 112.778 112.709 0.069 RESID 144 (S): HA 5.059 5.059 4.962 0.097 RESID 144 (S): C 173.178 173.178 172.231 0.947 RESID 144 (S): CA 56.393 56.393 56.736 -0.343 RESID 144 (S): CB 65.587 65.587 66.093 -0.506 RESID 144 (S): H 7.877 7.877 7.866 0.011 RESID 145 (Y): N 119.351 119.351 120.009 -0.658 RESID 145 (Y): HA 4.755 4.755 4.748 0.007 RESID 145 (Y): C 174.580 174.580 174.334 0.246 RESID 145 (Y): CA 56.413 56.413 56.777 -0.364 RESID 145 (Y): CB 40.096 40.096 43.688 -3.591 RESID 145 (Y): H 8.374 8.374 8.871 -0.497 RESID 146 (S): N 117.533 117.533 116.642 0.891 RESID 146 (S): HA 4.564 4.564 4.826 -0.262 RESID 146 (S): CA 58.000 58.000 57.216 0.784 RESID 146 (S): CB 63.905 63.905 64.969 -1.063 RESID 146 (S): H 8.502 8.502 8.756 -0.254 N HA C CA CB H RESID 8 (T): 2.788 -0.222 -0.986 -0.625 -0.055 0.228 RESID 9 (E): 1.444 -0.451 -0.850 -0.296 -1.042 0.118 RESID 10 (H): 0.635 -0.059 -1.273 -0.920 -0.046 -1.452 RESID 11 (K): 0.033 0.148 -0.260 -2.354 -0.026 0.567 RESID 12 (E): 0.471 0.117 0.568 1.006 0.055 0.216 RESID 13 (G): 0.242 ----- 0.170 0.101 ----- 0.158 RESID 14 (E): -0.183 -0.426 0.500 1.744 -1.145 0.259 RESID 15 (K): -0.016 0.521 0.666 -0.420 -0.179 0.069 RESID 16 (V): 0.267 0.491 -0.503 -1.584 1.473 1.074 RESID 17 (A): 0.178 0.058 -0.269 1.327 0.356 0.611 RESID 18 (M): -3.269 0.353 0.403 -0.893 -1.967 -0.076 RESID 19 (L): 0.143 0.070 -0.636 -0.649 -0.178 0.101 RESID 20 (N): 0.828 -0.054 0.364 -0.573 -0.558 1.317 RESID 21 (I): -2.482 -0.012 -0.626 -0.135 -1.476 -0.754 RESID 22 (P): ----- -0.190 ----- 0.194 -0.508 ----- RESID 23 (K): -0.811 -0.190 -0.411 -0.455 1.180 0.990 RESID 24 (L): -4.559 -0.244 -0.261 -1.338 1.397 -0.979 RESID 25 (K): -1.875 -0.098 -0.177 -1.000 -0.916 0.377 RESID 26 (K): -3.730 0.164 -1.055 -1.118 1.663 -1.231 RESID 27 (K): -0.172 0.187 0.354 -1.164 -0.053 -0.079 RESID 28 (F): -2.074 -0.023 1.024 -0.846 -1.357 -0.013 RESID 29 (S): 3.586 0.161 -1.233 2.138 0.353 0.284 RESID 30 (I): -5.035 0.573 0.079 -0.918 0.849 -0.682 RESID 31 (Y): 0.764 0.465 -0.812 -0.704 0.660 0.653 RESID 32 (W): -3.777 0.085 -1.156 -2.219 -1.025 -0.144 RESID 33 (G): 7.768 ----- 0.034 0.160 ----- 0.753 RESID 34 (A): -3.535 0.036 0.566 -1.631 -2.005 -0.126 RESID 35 (D): -6.488 -0.273 -0.323 -1.191 -0.592 -0.491 RESID 36 (D): -2.996 -0.025 -0.140 -1.076 -1.343 -0.229 RESID 37 (A): -1.227 -0.131 2.120 0.222 -0.896 0.010 RESID 38 (T): ----- -0.480 ----- 7.558 2.525 0.675 RESID 42 (G): 1.506 ----- ----- 1.830 ----- ----- RESID 43 (V): 2.682 -0.045 -0.216 1.841 2.533 0.626 RESID 44 (G): 0.351 ----- 0.566 -0.629 ----- 0.465 RESID 45 (M): 2.210 -0.452 -0.129 0.880 -0.553 -0.061 RESID 46 (F): 0.863 -0.694 0.809 1.038 0.356 0.487 RESID 47 (V): 3.402 -0.121 -0.269 -0.137 -0.863 0.683 RESID 48 (S): -1.231 0.033 0.063 0.186 -0.488 -0.096 RESID 49 (D): -3.318 0.086 -3.122 -0.760 -1.089 -0.059 RESID 50 (V): -4.268 0.255 -1.549 -2.422 0.236 -0.192 RESID 51 (T): -1.556 0.913 -0.080 -3.506 2.025 -0.527 RESID 52 (T): -5.759 0.184 3.899 -0.460 1.871 -0.270 RESID 53 (T): -1.019 -0.213 2.937 1.022 -2.464 0.511 RESID 54 (P): ----- -0.578 ----- 1.970 -0.761 ----- RESID 55 (S): -11.045 0.293 2.331 0.711 -1.313 -1.028 RESID 56 (G): 0.792 ----- 1.617 -0.129 ----- 0.355 RESID 57 (G): -5.471 ----- -0.493 0.909 ----- -1.245 RESID 58 (G): -0.013 ----- 0.274 -0.935 ----- -0.314 RESID 59 (H): 6.252 0.182 0.788 -2.291 -0.352 0.795 RESID 60 (T): 2.360 -0.190 -1.177 -0.211 -0.410 0.609 RESID 61 (V): -0.639 -0.289 -0.522 -1.015 -0.501 -0.257 RESID 62 (L): -1.793 0.100 0.179 -1.983 -2.029 -0.098 RESID 63 (S): -0.113 -0.482 1.201 -1.157 -0.675 0.016 RESID 64 (G): 0.189 ----- 1.614 0.716 ----- 0.680 RESID 74 (G): ----- ----- -1.911 -1.010 ----- ----- RESID 75 (Q): -2.972 0.070 0.589 -1.887 -0.226 -0.118 RESID 76 (L): 2.729 -0.432 0.980 0.376 -0.127 -0.290 RESID 77 (K): 2.671 0.159 -0.592 -2.950 1.736 1.421 RESID 78 (E): -2.077 -0.933 0.009 0.665 -1.457 -0.034 RESID 79 (K): -0.898 -0.671 0.267 2.505 -2.873 0.917 RESID 80 (D): -1.421 0.305 1.128 0.789 -0.241 0.457 RESID 81 (T): -4.168 0.340 0.348 -0.253 0.296 -0.218 RESID 82 (L): -6.815 0.144 -1.293 -0.493 2.528 -0.306 RESID 83 (V): -1.655 -0.039 -0.764 0.102 2.073 -0.012 RESID 84 (L): -0.391 0.632 -0.546 -0.704 4.078 0.612 RESID 85 (E): -0.448 0.009 0.806 -0.838 -0.032 0.240 RESID 86 (Y): -0.660 0.088 -0.552 -0.433 -0.827 -0.168 RESID 87 (D): 2.542 -0.416 -4.003 -0.728 -0.183 -0.283 RESID 88 (N): -1.306 -0.211 -0.205 -0.523 -1.046 -0.203 RESID 89 (K): 0.290 -0.105 -1.111 -0.516 0.862 -0.081 RESID 90 (T): -0.707 -0.529 -1.007 0.555 -0.573 -0.659 RESID 91 (Y): 0.296 -0.152 -1.470 0.056 0.334 -0.153 RESID 92 (T): -1.790 0.262 -0.925 -0.383 0.849 -0.165 RESID 93 (Y): -3.774 0.126 -0.457 -0.935 0.521 -0.297 RESID 94 (E): 1.189 -0.197 0.800 -0.088 0.848 -0.204 RESID 95 (I): 3.340 -0.405 -0.358 1.619 1.016 0.788 RESID 96 (Q): -1.074 0.486 -1.397 -2.630 1.071 1.564 RESID 97 (K): 2.720 0.031 -1.177 0.930 1.362 0.224 RESID 98 (I): 0.578 0.516 0.054 -0.147 2.406 -0.095 RESID 99 (W): 2.010 -0.299 -2.508 0.693 0.676 1.095 RESID 100 (I): -2.389 -0.168 0.803 -1.317 -0.244 -0.599 RESID 101 (T): -0.401 -0.024 -0.799 -1.664 -0.302 0.127 RESID 102 (H): -1.512 0.959 0.387 -2.975 0.062 -0.566 RESID 103 (A): -5.305 -0.405 0.038 0.974 -0.978 -0.831 RESID 104 (D): -1.928 -0.087 -0.176 -1.509 -1.058 0.525 RESID 105 (D): -1.998 -0.578 0.820 1.302 -0.928 -0.629 RESID 106 (R): 0.867 0.245 -0.285 -2.633 -0.593 0.880 RESID 107 (T): -1.749 0.056 -1.626 -3.190 0.782 0.631 RESID 108 (V): 2.521 -0.399 1.250 1.138 -0.619 -0.654 RESID 109 (I): 1.199 -0.878 -3.359 0.500 -3.907 -0.208 RESID 110 (I): -0.365 0.085 -0.078 -1.718 3.798 -0.864 RESID 111 (K): 4.595 -0.230 0.891 1.486 -1.210 0.474 RESID 112 (K): 0.724 0.222 0.208 -2.124 0.547 -0.093 RESID 113 (E): -2.286 0.135 -1.495 -1.287 -0.917 -0.030 RESID 114 (E): 0.141 -0.002 -1.769 -0.280 -1.148 -0.301 RESID 115 (P): ----- -0.244 ----- -0.674 -0.534 ----- RESID 116 (I): 7.068 -0.120 -1.573 -1.553 -0.156 -0.236 RESID 117 (L): -0.946 0.250 -0.695 -1.176 1.265 0.395 RESID 118 (T): 2.141 0.336 0.464 -0.931 -2.304 -0.139 RESID 119 (L): -1.151 0.164 -0.537 -0.987 -0.409 0.476 RESID 120 (T): -3.408 -0.006 -1.161 -2.428 0.060 -0.629 RESID 121 (T): -5.838 -0.641 1.200 -0.669 0.038 0.045 RESID 123 (Y): 2.970 ----- ----- ----- ----- -0.631 RESID 125 (F): 4.474 0.071 0.904 -0.980 0.392 -1.402 RESID 126 (D): -2.989 0.077 -0.880 -1.657 0.078 0.595 RESID 127 (Y): 0.343 -0.089 0.176 -1.699 0.162 -1.158 RESID 128 (I): 9.381 0.402 -2.143 -2.199 1.081 -0.543 RESID 129 (G): -1.860 ----- 0.191 -1.274 ----- -0.077 RESID 130 (D): -3.001 -0.044 -0.144 0.537 -2.639 0.694 RESID 131 (A): 3.302 -0.445 -0.261 -1.362 -0.434 -0.222 RESID 133 (D): 3.185 1.031 1.337 -0.202 2.977 -0.178 RESID 134 (R): -0.650 0.189 -2.746 -0.831 0.915 0.671 RESID 135 (Y): 1.740 -0.294 -0.290 -1.736 0.813 -0.171 RESID 136 (I): 1.413 -0.539 -0.499 0.451 2.962 0.169 RESID 137 (I): -3.898 0.172 -1.165 1.231 3.822 -0.341 RESID 138 (E): -1.928 0.386 0.531 -0.152 1.345 1.159 RESID 139 (A): 5.024 -0.099 -1.633 -0.367 0.938 1.582 RESID 140 (K): -1.468 0.023 0.423 0.389 -1.807 -0.336 RESID 141 (L): -2.582 0.168 0.383 0.589 0.087 -0.862 RESID 142 (T): -0.560 0.097 0.361 -1.137 -0.843 0.331 RESID 143 (G): 0.484 ----- -1.203 1.170 ----- 0.017 RESID 144 (S): 0.069 0.097 0.947 -0.343 -0.506 0.011 RESID 145 (Y): -0.658 0.007 0.246 -0.364 -3.591 -0.497 RESID 146 (S): 0.891 -0.262 ----- 0.784 -1.063 -0.254 DATA CS_STAT_INFO N RMS: 3.038 ppm Count: 120 Average Difference: 0.367 +/- 3.028 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 134 Average Difference: 0.016 +/- 0.387 ppm DATA CS_STAT_INFO C RMS: 1.185 ppm Count: 117 Average Difference: 0.202 +/- 1.172 ppm DATA CS_STAT_INFO CA RMS: 1.463 ppm Count: 124 Average Difference: 0.401 +/- 1.413 ppm DATA CS_STAT_INFO CB RMS: 1.429 ppm Count: 113 Average Difference: 0.003 +/- 1.435 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 120 Average Difference: -0.028 +/- 0.607 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 7 (Q): N 122.485 122.485 117.258 5.227 RESID 7 (Q): CA 55.218 55.218 56.939 -1.721 RESID 7 (Q): CB 28.842 28.842 27.027 1.815 RESID 7 (Q): H 8.175 8.175 8.485 -0.310 RESID 8 (T): N 115.244 115.244 108.396 6.848 RESID 8 (T): HA 4.189 4.189 4.591 -0.402 RESID 8 (T): C 173.961 173.961 173.341 0.620 RESID 8 (T): CA 61.486 61.486 60.800 0.687 RESID 8 (T): CB 69.316 69.316 70.932 -1.616 RESID 8 (T): H 8.027 8.027 7.631 0.396 RESID 9 (E): N 123.496 123.496 125.602 -2.106 RESID 9 (E): HA 4.060 4.060 4.348 -0.288 RESID 9 (E): C 175.555 175.555 175.631 -0.076 RESID 9 (E): CA 55.868 55.868 55.551 0.317 RESID 9 (E): CB 29.611 29.611 30.519 -0.908 RESID 9 (E): H 8.225 8.225 8.343 -0.118 RESID 10 (H): N 119.084 119.084 117.556 1.528 RESID 10 (H): HA 4.384 4.384 4.208 0.176 RESID 10 (H): C 173.742 173.742 175.068 -1.326 RESID 10 (H): CA 53.932 53.932 56.350 -2.418 RESID 10 (H): CB 28.922 28.922 30.148 -1.226 RESID 10 (H): H 7.357 7.357 8.081 -0.724 RESID 11 (K): N 121.509 121.509 120.410 1.099 RESID 11 (K): HA 4.469 4.469 4.283 0.186 RESID 11 (K): C 176.210 176.210 176.810 -0.600 RESID 11 (K): CA 54.245 54.245 56.833 -2.588 RESID 11 (K): CB 33.548 33.548 32.232 1.316 RESID 11 (K): H 8.409 8.409 7.985 0.424 RESID 12 (E): N 123.025 123.025 122.203 0.822 RESID 12 (E): HA 4.240 4.240 4.319 -0.079 RESID 12 (E): C 178.023 178.023 177.531 0.492 RESID 12 (E): CA 58.350 58.350 57.118 1.232 RESID 12 (E): CB 29.254 29.254 30.254 -1.000 RESID 12 (E): H 8.929 8.929 8.543 0.386 RESID 13 (G): N 113.216 113.216 112.076 1.140 RESID 13 (G): C 174.141 174.141 174.141 0.000 RESID 13 (G): CA 45.243 45.243 45.712 -0.469 RESID 13 (G): H 9.714 9.714 9.368 0.346 RESID 14 (E): N 120.782 120.782 119.749 1.033 RESID 14 (E): HA 4.472 4.472 4.857 -0.385 RESID 14 (E): C 176.436 176.436 175.375 1.061 RESID 14 (E): CA 55.641 55.641 54.040 1.601 RESID 14 (E): CB 30.989 30.989 32.629 -1.640 RESID 14 (E): H 8.289 8.289 7.742 0.547 RESID 15 (K): N 125.126 125.126 125.189 -0.063 RESID 15 (K): HA 4.100 4.100 3.682 0.418 RESID 15 (K): C 176.970 176.970 176.643 0.327 RESID 15 (K): CA 57.098 57.098 57.206 -0.108 RESID 15 (K): CB 31.680 31.680 31.737 -0.057 RESID 15 (K): H 8.978 8.978 8.732 0.246 RESID 16 (V): N 119.214 119.214 119.568 -0.354 RESID 16 (V): HA 4.572 4.572 4.296 0.276 RESID 16 (V): C 174.148 174.148 174.074 0.074 RESID 16 (V): CA 60.141 60.141 61.217 -1.076 RESID 16 (V): CB 34.881 34.881 33.653 1.228 RESID 16 (V): H 8.976 8.976 8.599 0.377 RESID 17 (A): N 121.368 121.368 120.912 0.456 RESID 17 (A): HA 5.186 5.186 4.811 0.375 RESID 17 (A): C 174.664 174.664 174.451 0.213 RESID 17 (A): CA 51.098 51.098 50.570 0.528 RESID 17 (A): CB 22.853 22.853 22.604 0.249 RESID 17 (A): H 8.069 8.069 7.552 0.517 RESID 18 (M): N 116.475 116.475 120.096 -3.621 RESID 18 (M): HA 5.303 5.303 4.999 0.304 RESID 18 (M): C 174.413 174.413 173.922 0.491 RESID 18 (M): CA 53.607 53.607 54.475 -0.869 RESID 18 (M): CB 35.038 35.038 36.804 -1.766 RESID 18 (M): H 8.142 8.142 8.265 -0.123 RESID 19 (L): N 126.244 126.244 126.365 -0.121 RESID 19 (L): HA 5.268 5.268 5.397 -0.129 RESID 19 (L): C 173.617 173.617 174.330 -0.713 RESID 19 (L): CA 52.851 52.851 53.587 -0.736 RESID 19 (L): CB 44.705 44.705 45.123 -0.418 RESID 19 (L): H 9.369 9.369 9.466 -0.097 RESID 20 (N): N 126.596 126.596 125.788 0.808 RESID 20 (N): HA 5.340 5.340 5.339 0.001 RESID 20 (N): C 174.316 174.316 173.697 0.619 RESID 20 (N): CA 51.344 51.344 52.310 -0.966 RESID 20 (N): CB 40.972 40.972 42.063 -1.091 RESID 20 (N): H 10.032 10.032 8.929 1.103 RESID 21 (I): N 123.799 123.799 125.811 -2.012 RESID 21 (I): HA 4.829 4.829 4.923 -0.094 RESID 21 (I): C 174.409 174.409 174.824 -0.415 RESID 21 (I): CA 58.243 58.243 58.140 0.103 RESID 21 (I): CB 37.477 37.477 39.585 -2.108 RESID 21 (I): H 8.614 8.614 9.382 -0.768 RESID 22 (P): HA 4.178 4.178 4.436 -0.258 RESID 22 (P): CA 65.629 65.629 65.236 0.393 RESID 22 (P): CB 31.806 31.806 32.230 -0.424 RESID 23 (K): N 118.170 118.170 119.022 -0.852 RESID 23 (K): HA 3.943 3.943 4.099 -0.156 RESID 23 (K): C 177.231 177.231 177.463 -0.232 RESID 23 (K): CA 58.643 58.643 58.569 0.074 RESID 23 (K): CB 33.171 33.171 32.377 0.794 RESID 23 (K): H 9.365 9.365 8.316 1.049 RESID 24 (L): N 111.984 111.984 117.314 -5.330 RESID 24 (L): HA 4.319 4.319 4.430 -0.111 RESID 24 (L): C 175.562 175.562 176.111 -0.549 RESID 24 (L): CA 52.965 52.965 53.753 -0.788 RESID 24 (L): CB 42.473 42.473 41.271 1.202 RESID 24 (L): H 6.919 6.919 8.230 -1.311 RESID 25 (K): N 115.814 115.814 116.503 -0.689 RESID 25 (K): HA 3.849 3.849 4.003 -0.154 RESID 25 (K): C 175.297 175.297 175.703 -0.406 RESID 25 (K): CA 56.598 56.598 57.253 -0.655 RESID 25 (K): CB 28.918 28.918 30.036 -1.118 RESID 25 (K): H 7.912 7.912 7.824 0.088 RESID 26 (K): N 115.145 115.145 119.136 -3.991 RESID 26 (K): HA 4.559 4.559 4.418 0.141 RESID 26 (K): C 173.961 173.961 174.165 -0.204 RESID 26 (K): CA 53.788 53.788 54.939 -1.151 RESID 26 (K): CB 37.483 37.483 36.727 0.756 RESID 26 (K): H 6.765 6.765 8.281 -1.516 RESID 27 (K): N 119.758 119.758 119.889 -0.131 RESID 27 (K): HA 5.452 5.452 5.279 0.173 RESID 27 (K): C 175.482 175.482 175.310 0.172 RESID 27 (K): CA 53.883 53.883 55.275 -1.392 RESID 27 (K): CB 35.855 35.855 35.221 0.634 RESID 27 (K): H 7.885 7.885 7.813 0.072 RESID 28 (F): N 119.077 119.077 121.754 -2.677 RESID 28 (F): HA 4.871 4.871 4.859 0.012 RESID 28 (F): C 175.477 175.477 174.207 1.270 RESID 28 (F): CA 56.100 56.100 56.836 -0.736 RESID 28 (F): CB 42.734 42.734 43.564 -0.830 RESID 28 (F): H 9.397 9.397 9.382 0.015 RESID 29 (S): N 121.189 121.189 116.829 4.360 RESID 29 (S): HA 4.848 4.848 4.740 0.108 RESID 29 (S): C 172.010 172.010 173.957 -1.947 RESID 29 (S): CA 59.961 59.961 57.208 2.753 RESID 29 (S): CB 64.433 64.433 63.925 0.508 RESID 29 (S): H 9.010 9.010 8.768 0.242 RESID 30 (I): N 120.881 120.881 127.020 -6.139 RESID 30 (I): HA 4.942 4.942 4.362 0.580 RESID 30 (I): C 174.874 174.874 174.694 0.180 RESID 30 (I): CA 57.775 57.775 59.141 -1.366 RESID 30 (I): CB 38.001 38.001 37.613 0.388 RESID 30 (I): H 8.084 8.084 9.035 -0.951 RESID 31 (Y): N 127.573 127.573 126.087 1.486 RESID 31 (Y): HA 5.299 5.299 4.989 0.310 RESID 31 (Y): C 174.806 174.806 175.381 -0.575 RESID 31 (Y): CA 56.120 56.120 56.628 -0.508 RESID 31 (Y): CB 41.139 41.139 40.947 0.192 RESID 31 (Y): H 9.174 9.174 8.565 0.609 RESID 32 (W): N 121.993 121.993 124.233 -2.240 RESID 32 (W): HA 4.583 4.583 4.617 -0.034 RESID 32 (W): C 175.194 175.194 175.794 -0.600 RESID 32 (W): CA 57.396 57.396 58.489 -1.093 RESID 32 (W): CB 29.670 29.670 30.973 -1.303 RESID 32 (W): H 9.007 9.007 9.357 -0.350 RESID 33 (G): N 120.470 120.470 113.282 7.188 RESID 33 (G): C 171.936 171.936 171.782 0.154 RESID 33 (G): CA 44.532 44.532 44.261 0.271 RESID 33 (G): H 7.758 7.758 7.342 0.416 RESID 34 (A): N 120.239 120.239 122.959 -2.720 RESID 34 (A): HA 4.447 4.447 4.521 -0.074 RESID 34 (A): C 176.174 176.174 175.654 0.520 RESID 34 (A): CA 49.913 49.913 51.406 -1.493 RESID 34 (A): CB 18.955 18.955 19.853 -0.898 RESID 34 (A): H 7.883 7.883 8.065 -0.182 RESID 35 (D): N 118.828 118.828 121.798 -2.970 RESID 35 (D): HA 4.450 4.450 4.637 -0.187 RESID 35 (D): C 175.990 175.990 177.253 -1.263 RESID 35 (D): CA 53.030 53.030 52.957 0.073 RESID 35 (D): CB 41.508 41.508 43.140 -1.632 RESID 35 (D): H 7.944 7.944 8.162 -0.218 RESID 36 (D): N 121.051 121.051 123.442 -2.391 RESID 36 (D): HA 4.335 4.335 4.373 -0.038 RESID 36 (D): C 177.296 177.296 176.471 0.825 RESID 36 (D): CA 55.183 55.183 55.858 -0.675 RESID 36 (D): CB 39.837 39.837 40.609 -0.772 RESID 36 (D): H 8.509 8.509 8.586 -0.077 RESID 37 (A): N 119.568 119.568 121.368 -1.800 RESID 37 (A): HA 4.060 4.060 4.177 -0.117 RESID 37 (A): C 179.598 179.598 178.003 1.595 RESID 37 (A): CA 53.967 53.967 53.223 0.744 RESID 37 (A): CB 18.009 18.009 18.952 -0.943 RESID 37 (A): H 8.169 8.169 8.101 0.068 RESID 38 (T): HA 3.850 3.850 4.142 -0.292 RESID 38 (T): CA 68.437 68.437 62.965 5.472 RESID 38 (T): CB 72.916 72.916 69.398 3.518 RESID 38 (T): H 7.621 7.621 7.700 -0.079 RESID 42 (G): N 106.310 106.310 105.778 0.532 RESID 42 (G): CA 46.480 46.480 45.365 1.115 RESID 43 (V): N 121.961 121.961 124.037 -2.076 RESID 43 (V): HA 4.481 4.481 4.840 -0.359 RESID 43 (V): C 174.308 174.308 174.868 -0.560 RESID 43 (V): CA 61.079 61.079 61.302 -0.223 RESID 43 (V): CB 32.911 32.911 32.230 0.681 RESID 43 (V): H 8.247 8.247 7.825 0.422 RESID 44 (G): N 114.325 114.325 112.830 1.495 RESID 44 (G): C 172.465 172.465 172.091 0.374 RESID 44 (G): CA 43.458 43.458 43.078 0.380 RESID 44 (G): H 9.063 9.063 8.282 0.781 RESID 45 (M): N 125.031 125.031 124.202 0.829 RESID 45 (M): HA 4.742 4.742 5.037 -0.295 RESID 45 (M): C 173.873 173.873 174.284 -0.411 RESID 45 (M): CA 54.084 54.084 55.114 -1.030 RESID 45 (M): CB 34.548 34.548 35.094 -0.546 RESID 45 (M): H 8.966 8.966 9.132 -0.166 RESID 46 (F): N 127.637 127.637 127.431 0.206 RESID 46 (F): HA 3.611 3.611 4.294 -0.683 RESID 46 (F): C 175.023 175.023 174.295 0.728 RESID 46 (F): CA 59.286 59.286 58.921 0.365 RESID 46 (F): CB 40.644 40.644 39.993 0.651 RESID 46 (F): H 8.790 8.790 8.607 0.183 RESID 47 (V): N 130.695 130.695 127.790 2.905 RESID 47 (V): HA 3.663 3.663 4.042 -0.379 RESID 47 (V): C 174.235 174.235 173.980 0.255 RESID 47 (V): CA 61.455 61.455 61.258 0.197 RESID 47 (V): CB 32.002 32.002 32.268 -0.266 RESID 47 (V): H 7.942 7.942 7.421 0.521 RESID 48 (S): N 120.391 120.391 122.040 -1.649 RESID 48 (S): HA 4.626 4.626 4.663 -0.037 RESID 48 (S): C 173.167 173.167 173.566 -0.399 RESID 48 (S): CA 57.384 57.384 57.313 0.071 RESID 48 (S): CB 65.720 65.720 66.107 -0.387 RESID 48 (S): H 7.971 7.971 8.285 -0.314 RESID 49 (D): N 117.498 117.498 121.198 -3.700 RESID 49 (D): HA 4.603 4.603 4.540 0.063 RESID 49 (D): C 174.539 174.539 177.598 -3.059 RESID 49 (D): CA 55.222 55.222 56.681 -1.459 RESID 49 (D): CB 40.206 40.206 41.183 -0.977 RESID 49 (D): H 8.701 8.701 8.743 -0.042 RESID 50 (V): N 109.465 109.465 113.473 -4.008 RESID 50 (V): HA 4.455 4.455 4.193 0.262 RESID 50 (V): C 174.487 174.487 175.777 -1.290 RESID 50 (V): CA 60.840 60.840 64.829 -3.989 RESID 50 (V): CB 32.067 32.067 32.270 -0.203 RESID 50 (V): H 7.770 7.770 7.314 0.456 RESID 51 (T): N 110.572 110.572 110.413 0.159 RESID 51 (T): HA 5.293 5.293 4.825 0.468 RESID 51 (T): C 174.591 174.591 174.504 0.087 RESID 51 (T): CA 58.487 58.487 61.362 -2.875 RESID 51 (T): CB 71.674 71.674 70.459 1.215 RESID 51 (T): H 7.095 7.095 7.477 -0.382 RESID 52 (T): N 109.706 109.706 115.344 -5.638 RESID 52 (T): HA 4.988 4.988 4.817 0.171 RESID 52 (T): C 177.060 177.060 172.908 4.152 RESID 52 (T): CA 59.777 59.777 60.522 -0.745 RESID 52 (T): CB 72.911 72.911 70.513 2.398 RESID 52 (T): H 8.836 8.836 8.958 -0.122 RESID 53 (T): N 113.970 113.970 115.029 -1.059 RESID 53 (T): HA 4.601 4.601 5.018 -0.417 RESID 53 (T): C 176.085 176.085 173.294 2.791 RESID 53 (T): CA 60.920 60.920 58.791 2.129 RESID 53 (T): CB 67.192 67.192 69.818 -2.626 RESID 53 (T): H 8.857 8.857 8.358 0.499 RESID 54 (P): HA 4.023 4.023 4.579 -0.556 RESID 54 (P): CA 64.658 64.658 62.488 2.170 RESID 54 (P): CB 29.665 29.665 30.244 -0.579 RESID 55 (S): N 105.932 105.932 115.967 -10.035 RESID 55 (S): HA 4.448 4.448 4.240 0.208 RESID 55 (S): C 176.253 176.253 173.732 2.521 RESID 55 (S): CA 58.086 58.086 57.627 0.459 RESID 55 (S): CB 62.950 62.950 64.881 -1.931 RESID 55 (S): H 6.879 6.879 7.698 -0.819 RESID 56 (G): N 109.826 109.826 108.925 0.901 RESID 56 (G): C 175.832 175.832 174.102 1.730 RESID 56 (G): CA 45.213 45.213 45.433 -0.220 RESID 56 (G): H 7.733 7.733 7.407 0.326 RESID 57 (G): N 105.805 105.805 110.825 -5.020 RESID 57 (G): C 172.905 172.905 173.414 -0.509 RESID 57 (G): CA 46.480 46.480 45.581 0.899 RESID 57 (G): H 7.481 7.481 8.622 -1.141 RESID 58 (G): N 109.086 109.086 110.203 -1.117 RESID 58 (G): C 172.807 172.807 172.949 -0.142 RESID 58 (G): CA 43.642 43.642 44.584 -0.942 RESID 58 (G): H 7.549 7.549 7.937 -0.388 RESID 59 (H): N 127.776 127.776 123.714 4.062 RESID 59 (H): HA 5.162 5.162 4.794 0.368 RESID 59 (H): C 174.930 174.930 174.484 0.446 RESID 59 (H): CA 52.820 52.820 55.185 -2.365 RESID 59 (H): CB 30.250 30.250 29.746 0.504 RESID 59 (H): H 9.517 9.517 8.867 0.650 RESID 60 (T): N 127.768 127.768 125.474 2.294 RESID 60 (T): HA 4.870 4.870 5.134 -0.264 RESID 60 (T): C 171.847 171.847 173.286 -1.439 RESID 60 (T): CA 61.358 61.358 62.403 -1.045 RESID 60 (T): CB 69.821 69.821 69.566 0.255 RESID 60 (T): H 9.769 9.769 9.103 0.666 RESID 61 (V): N 126.493 126.493 127.510 -1.017 RESID 61 (V): HA 4.641 4.641 4.758 -0.117 RESID 61 (V): C 173.794 173.794 174.384 -0.590 RESID 61 (V): CA 59.808 59.808 60.539 -0.731 RESID 61 (V): CB 33.334 33.334 33.879 -0.545 RESID 61 (V): H 8.534 8.534 8.853 -0.319 RESID 62 (L): N 126.342 126.342 127.879 -1.537 RESID 62 (L): HA 5.345 5.345 5.135 0.210 RESID 62 (L): C 175.554 175.554 175.455 0.099 RESID 62 (L): CA 51.143 51.143 53.227 -2.084 RESID 62 (L): CB 43.344 43.344 45.240 -1.897 RESID 62 (L): H 9.284 9.284 9.333 -0.049 RESID 63 (S): N 116.370 116.370 117.223 -0.853 RESID 63 (S): HA 5.328 5.328 5.217 0.111 RESID 63 (S): C 174.576 174.576 173.619 0.957 RESID 63 (S): CA 54.893 54.893 56.550 -1.657 RESID 63 (S): CB 64.901 64.901 64.823 0.077 RESID 63 (S): H 9.117 9.117 9.055 0.062 RESID 64 (G): N 111.783 111.783 113.395 -1.612 RESID 64 (G): C 173.058 173.058 172.876 0.182 RESID 64 (G): CA 45.547 45.547 44.125 1.422 RESID 64 (G): H 8.723 8.723 9.156 -0.433 RESID 74 (G): C 173.703 173.703 176.384 -2.681 RESID 74 (G): CA 45.507 45.507 46.245 -0.738 RESID 75 (Q): N 116.093 116.093 120.220 -4.127 RESID 75 (Q): HA 4.229 4.229 4.217 0.012 RESID 75 (Q): C 177.319 177.319 177.522 -0.203 RESID 75 (Q): CA 56.016 56.016 56.345 -0.329 RESID 75 (Q): CB 29.310 29.310 28.849 0.461 RESID 75 (Q): H 7.598 7.598 8.330 -0.732 RESID 76 (L): N 117.894 117.894 118.020 -0.126 RESID 76 (L): HA 4.373 4.373 4.596 -0.223 RESID 76 (L): C 175.639 175.639 175.106 0.533 RESID 76 (L): CA 54.578 54.578 54.961 -0.383 RESID 76 (L): CB 41.720 41.720 40.731 0.989 RESID 76 (L): H 7.285 7.285 7.985 -0.700 RESID 77 (K): N 122.287 122.287 120.474 1.813 RESID 77 (K): HA 4.545 4.545 4.376 0.169 RESID 77 (K): C 175.553 175.553 175.902 -0.349 RESID 77 (K): CA 53.336 53.336 56.351 -3.015 RESID 77 (K): CB 36.380 36.380 34.171 2.209 RESID 77 (K): H 9.513 9.513 7.621 1.892 RESID 78 (E): N 118.949 118.949 120.323 -1.374 RESID 78 (E): HA 3.523 3.523 4.523 -1.000 RESID 78 (E): C 177.053 177.053 177.090 -0.037 RESID 78 (E): CA 59.205 59.205 58.542 0.663 RESID 78 (E): CB 28.284 28.284 29.828 -1.544 RESID 78 (E): H 8.900 8.900 8.945 -0.045 RESID 79 (K): N 114.843 114.843 115.559 -0.716 RESID 79 (K): HA 3.751 3.751 4.346 -0.595 RESID 79 (K): C 176.434 176.434 175.804 0.630 RESID 79 (K): CA 59.231 59.231 56.754 2.478 RESID 79 (K): CB 29.657 29.657 32.569 -2.912 RESID 79 (K): H 8.909 8.909 8.010 0.899 RESID 80 (D): N 119.664 119.664 119.998 -0.334 RESID 80 (D): HA 4.946 4.946 4.594 0.352 RESID 80 (D): C 175.886 175.886 175.163 0.723 RESID 80 (D): CA 55.661 55.661 54.944 0.717 RESID 80 (D): CB 41.782 41.782 42.093 -0.310 RESID 80 (D): H 8.052 8.052 7.479 0.573 RESID 81 (T): N 111.597 111.597 114.153 -2.556 RESID 81 (T): HA 5.321 5.321 4.933 0.388 RESID 81 (T): C 174.221 174.221 173.381 0.840 RESID 81 (T): CA 61.103 61.103 61.255 -0.152 RESID 81 (T): CB 71.264 71.264 71.740 -0.476 RESID 81 (T): H 8.083 8.083 8.152 -0.069 RESID 82 (L): N 120.358 120.358 124.706 -4.348 RESID 82 (L): HA 4.836 4.836 4.808 0.028 RESID 82 (L): C 174.850 174.850 175.710 -0.860 RESID 82 (L): CA 53.721 53.721 53.779 -0.058 RESID 82 (L): CB 45.655 45.655 43.972 1.683 RESID 82 (L): H 8.684 8.684 8.865 -0.181 RESID 83 (V): N 121.834 121.834 123.674 -1.840 RESID 83 (V): HA 5.269 5.269 5.170 0.099 RESID 83 (V): C 174.766 174.766 175.260 -0.494 RESID 83 (V): CA 61.157 61.157 60.356 0.801 RESID 83 (V): CB 34.923 34.923 32.359 2.564 RESID 83 (V): H 8.670 8.670 8.851 -0.181 RESID 84 (L): N 129.811 129.811 129.921 -0.110 RESID 84 (L): HA 5.647 5.647 5.035 0.612 RESID 84 (L): C 175.644 175.644 176.003 -0.359 RESID 84 (L): CA 53.160 53.160 53.901 -0.741 RESID 84 (L): CB 46.815 46.815 43.205 3.610 RESID 84 (L): H 10.025 10.025 9.640 0.385 RESID 85 (E): N 125.273 125.273 125.335 -0.062 RESID 85 (E): HA 5.293 5.293 5.398 -0.105 RESID 85 (E): C 175.910 175.910 175.512 0.398 RESID 85 (E): CA 54.716 54.716 55.397 -0.681 RESID 85 (E): CB 30.904 30.904 31.012 -0.107 RESID 85 (E): H 9.117 9.117 8.931 0.186 RESID 86 (Y): N 125.299 125.299 126.221 -0.922 RESID 86 (Y): HA 4.825 4.825 4.806 0.019 RESID 86 (Y): C 174.077 174.077 174.989 -0.912 RESID 86 (Y): CA 57.516 57.516 58.071 -0.555 RESID 86 (Y): CB 41.720 41.720 42.553 -0.833 RESID 86 (Y): H 9.056 9.056 9.257 -0.201 RESID 87 (D): N 131.006 131.006 127.762 3.244 RESID 87 (D): HA 3.921 3.921 4.427 -0.506 RESID 87 (D): C 171.773 171.773 175.597 -3.824 RESID 87 (D): CA 54.613 54.613 54.970 -0.357 RESID 87 (D): CB 39.659 39.659 40.338 -0.679 RESID 87 (D): H 9.071 9.071 9.191 -0.120 RESID 88 (N): N 109.843 109.843 110.423 -0.580 RESID 88 (N): HA 4.159 4.159 4.375 -0.216 RESID 88 (N): C 173.995 173.995 174.379 -0.384 RESID 88 (N): CA 54.528 54.528 54.920 -0.392 RESID 88 (N): CB 37.383 37.383 37.869 -0.486 RESID 88 (N): H 8.613 8.613 8.858 -0.245 RESID 89 (K): N 119.021 119.021 119.200 -0.179 RESID 89 (K): HA 4.714 4.714 4.937 -0.223 RESID 89 (K): C 174.644 174.644 175.472 -0.828 RESID 89 (K): CA 55.133 55.133 55.801 -0.668 RESID 89 (K): CB 36.460 36.460 35.956 0.504 RESID 89 (K): H 7.903 7.903 7.815 0.088 RESID 90 (T): N 117.141 117.141 118.580 -1.439 RESID 90 (T): HA 4.819 4.819 5.262 -0.443 RESID 90 (T): C 172.823 172.823 174.095 -1.272 RESID 90 (T): CA 61.745 61.745 61.554 0.191 RESID 90 (T): CB 69.709 69.709 69.495 0.214 RESID 90 (T): H 8.451 8.451 9.158 -0.707 RESID 91 (Y): N 127.333 127.333 127.469 -0.136 RESID 91 (Y): HA 4.620 4.620 5.057 -0.437 RESID 91 (Y): C 174.313 174.313 176.060 -1.747 RESID 91 (Y): CA 56.764 56.764 56.303 0.460 RESID 91 (Y): CB 41.054 41.054 39.876 1.178 RESID 91 (Y): H 9.552 9.552 9.843 -0.291 RESID 92 (T): N 117.709 117.709 120.585 -2.876 RESID 92 (T): HA 4.941 4.941 4.832 0.110 RESID 92 (T): C 172.464 172.464 173.562 -1.098 RESID 92 (T): CA 61.320 61.320 62.025 -0.705 RESID 92 (T): CB 69.546 69.546 69.488 0.058 RESID 92 (T): H 8.705 8.705 9.393 -0.688 RESID 93 (Y): N 122.946 122.946 126.434 -3.488 RESID 93 (Y): HA 5.431 5.431 5.447 -0.016 RESID 93 (Y): C 174.846 174.846 175.243 -0.397 RESID 93 (Y): CA 55.804 55.804 56.633 -0.829 RESID 93 (Y): CB 42.627 42.627 42.523 0.104 RESID 93 (Y): H 9.381 9.381 9.633 -0.252 RESID 94 (E): N 121.240 121.240 120.973 0.267 RESID 94 (E): HA 4.901 4.901 5.086 -0.185 RESID 94 (E): C 177.060 177.060 175.416 1.644 RESID 94 (E): CA 54.073 54.073 54.105 -0.032 RESID 94 (E): CB 33.787 33.787 34.377 -0.590 RESID 94 (E): H 9.100 9.100 9.368 -0.268 RESID 95 (I): N 128.525 128.525 126.476 2.049 RESID 95 (I): HA 3.737 3.737 4.194 -0.457 RESID 95 (I): C 176.261 176.261 176.775 -0.514 RESID 95 (I): CA 64.664 64.664 62.272 2.393 RESID 95 (I): CB 37.472 37.472 36.281 1.191 RESID 95 (I): H 9.293 9.293 8.454 0.839 RESID 96 (Q): N 127.221 127.221 129.107 -1.886 RESID 96 (Q): HA 4.831 4.831 4.376 0.455 RESID 96 (Q): C 174.674 174.674 176.243 -1.569 RESID 96 (Q): CA 54.632 54.632 57.723 -3.091 RESID 96 (Q): CB 31.165 31.165 29.958 1.207 RESID 96 (Q): H 10.106 10.106 8.560 1.546 RESID 97 (K): N 120.717 120.717 117.951 2.766 RESID 97 (K): HA 4.658 4.658 4.610 0.048 RESID 97 (K): C 173.200 173.200 173.913 -0.713 RESID 97 (K): CA 56.528 56.528 56.029 0.499 RESID 97 (K): CB 36.462 36.462 35.035 1.427 RESID 97 (K): H 7.958 7.958 7.724 0.234 RESID 98 (I): N 125.089 125.089 123.028 2.061 RESID 98 (I): HA 5.221 5.221 4.683 0.538 RESID 98 (I): C 175.821 175.821 175.983 -0.162 RESID 98 (I): CA 60.078 60.078 58.409 1.669 RESID 98 (I): CB 42.082 42.082 38.525 3.557 RESID 98 (I): H 8.458 8.458 8.543 -0.085 RESID 99 (W): N 129.003 129.003 127.064 1.939 RESID 99 (W): HA 4.661 4.661 4.979 -0.318 RESID 99 (W): C 170.353 170.353 172.829 -2.476 RESID 99 (W): CA 56.388 56.388 55.729 0.659 RESID 99 (W): CB 31.158 31.158 30.456 0.702 RESID 99 (W): H 9.291 9.291 8.060 1.231 RESID 100 (I): N 117.739 117.739 120.182 -2.443 RESID 100 (I): HA 4.616 4.616 4.740 -0.124 RESID 100 (I): C 176.258 176.258 175.366 0.892 RESID 100 (I): CA 58.973 58.973 60.141 -1.168 RESID 100 (I): CB 40.734 40.734 41.189 -0.455 RESID 100 (I): H 7.778 7.778 8.383 -0.605 RESID 101 (T): N 120.676 120.676 119.301 1.375 RESID 101 (T): HA 4.755 4.755 4.924 -0.169 RESID 101 (T): C 172.069 172.069 173.354 -1.285 RESID 101 (T): CA 57.557 57.557 59.364 -1.807 RESID 101 (T): CB 70.656 70.656 70.851 -0.195 RESID 101 (T): H 8.587 8.587 8.996 -0.409 RESID 102 (H): N 119.885 119.885 120.375 -0.490 RESID 102 (H): HA 5.401 5.401 4.532 0.869 RESID 102 (H): C 176.781 176.781 176.593 0.188 RESID 102 (H): CA 54.482 54.482 56.071 -1.589 RESID 102 (H): CB 31.240 31.240 31.095 0.145 RESID 102 (H): H 8.194 8.194 8.821 -0.627 RESID 103 (A): N 121.632 121.632 123.820 -2.188 RESID 103 (A): HA 3.710 3.710 4.057 -0.347 RESID 103 (A): C 177.587 177.587 177.285 0.302 RESID 103 (A): CA 54.899 54.899 53.901 0.998 RESID 103 (A): CB 17.981 17.981 18.997 -1.016 RESID 103 (A): H 8.405 8.405 8.795 -0.390 RESID 104 (D): N 114.513 114.513 115.872 -1.359 RESID 104 (D): HA 4.603 4.603 4.716 -0.113 RESID 104 (D): C 175.283 175.283 175.205 0.078 RESID 104 (D): CA 53.070 53.070 53.616 -0.546 RESID 104 (D): CB 40.034 40.034 40.854 -0.820 RESID 104 (D): H 8.314 8.314 8.145 0.169 RESID 105 (D): N 119.184 119.184 120.967 -1.783 RESID 105 (D): HA 4.170 4.170 4.746 -0.576 RESID 105 (D): C 177.674 177.674 176.891 0.783 RESID 105 (D): CA 54.268 54.268 53.261 1.008 RESID 105 (D): CB 39.846 39.846 41.355 -1.509 RESID 105 (D): H 7.043 7.043 7.467 -0.424 RESID 106 (R): N 127.998 127.998 127.087 0.911 RESID 106 (R): HA 4.368 4.368 4.142 0.226 RESID 106 (R): C 177.709 177.709 178.086 -0.377 RESID 106 (R): CA 55.888 55.888 58.385 -2.497 RESID 106 (R): CB 29.264 29.264 29.778 -0.514 RESID 106 (R): H 8.921 8.921 8.322 0.599 RESID 107 (T): N 111.880 111.880 113.748 -1.868 RESID 107 (T): HA 4.139 4.139 4.006 0.133 RESID 107 (T): C 173.548 173.548 175.482 -1.934 RESID 107 (T): CA 62.350 62.350 65.651 -3.301 RESID 107 (T): CB 68.935 68.935 68.222 0.713 RESID 107 (T): H 8.857 8.857 8.498 0.359 RESID 108 (V): N 118.971 118.971 110.920 8.051 RESID 108 (V): HA 3.942 3.942 4.453 -0.511 RESID 108 (V): C 176.853 176.853 175.837 1.016 RESID 108 (V): CA 63.878 63.878 62.501 1.377 RESID 108 (V): CB 32.470 32.470 32.463 0.007 RESID 108 (V): H 6.811 6.811 7.394 -0.583 RESID 109 (I): N 120.334 120.334 119.720 0.614 RESID 109 (I): HA 3.438 3.438 4.255 -0.817 RESID 109 (I): C 173.191 173.191 176.200 -3.009 RESID 109 (I): CA 60.963 60.963 60.102 0.861 RESID 109 (I): CB 33.933 33.933 36.719 -2.786 RESID 109 (I): H 8.053 8.053 8.124 -0.071 RESID 110 (I): N 118.981 118.981 117.852 1.129 RESID 110 (I): HA 4.542 4.542 4.320 0.222 RESID 110 (I): C 174.405 174.405 174.352 0.053 RESID 110 (I): CA 57.932 57.932 58.933 -1.001 RESID 110 (I): CB 42.146 42.146 38.665 3.481 RESID 110 (I): H 6.877 6.877 7.675 -0.798 RESID 111 (K): N 123.307 123.307 119.747 3.560 RESID 111 (K): HA 4.609 4.609 4.767 -0.158 RESID 111 (K): C 176.528 176.528 176.042 0.486 RESID 111 (K): CA 56.695 56.695 54.963 1.732 RESID 111 (K): CB 33.092 33.092 34.236 -1.144 RESID 111 (K): H 8.492 8.492 8.061 0.431 RESID 112 (K): N 121.425 121.425 124.013 -2.588 RESID 112 (K): HA 4.706 4.706 4.469 0.237 RESID 112 (K): C 175.996 175.996 175.570 0.426 RESID 112 (K): CA 53.271 53.271 55.297 -2.026 RESID 112 (K): CB 36.089 36.089 34.511 1.578 RESID 112 (K): H 8.351 8.351 8.782 -0.431 RESID 113 (E): N 119.533 119.533 121.597 -2.064 RESID 113 (E): HA 4.372 4.372 4.241 0.131 RESID 113 (E): C 174.477 174.477 175.764 -1.287 RESID 113 (E): CA 55.175 55.175 56.675 -1.500 RESID 113 (E): CB 29.097 29.097 29.939 -0.842 RESID 113 (E): H 8.815 8.815 8.750 0.065 RESID 114 (E): N 117.843 117.843 117.687 0.156 RESID 114 (E): HA 4.701 4.701 4.668 0.033 RESID 114 (E): C 172.378 172.378 173.859 -1.481 RESID 114 (E): CA 52.633 52.633 52.996 -0.363 RESID 114 (E): CB 30.487 30.487 30.636 -0.149 RESID 114 (E): H 7.426 7.426 7.669 -0.243 RESID 115 (P): HA 4.725 4.725 4.942 -0.217 RESID 115 (P): CA 62.352 62.352 62.907 -0.555 RESID 115 (P): CB 30.706 30.706 31.466 -0.760 RESID 116 (I): N 130.464 130.464 124.158 6.306 RESID 116 (I): HA 4.785 4.785 4.912 -0.127 RESID 116 (I): C 172.992 172.992 174.562 -1.570 RESID 116 (I): CA 56.976 56.976 58.740 -1.764 RESID 116 (I): CB 41.420 41.420 41.651 -0.231 RESID 116 (I): H 7.830 7.830 8.319 -0.489 RESID 117 (L): N 128.504 128.504 129.410 -0.906 RESID 117 (L): HA 5.307 5.307 5.151 0.156 RESID 117 (L): C 174.488 174.488 175.268 -0.780 RESID 117 (L): CA 52.062 52.062 53.376 -1.314 RESID 117 (L): CB 45.447 45.447 44.357 1.090 RESID 117 (L): H 8.838 8.838 9.000 -0.162 RESID 118 (T): N 125.436 125.436 123.594 1.842 RESID 118 (T): HA 5.417 5.417 4.978 0.439 RESID 118 (T): C 173.169 173.169 173.097 0.072 RESID 118 (T): CA 60.596 60.596 61.513 -0.917 RESID 118 (T): CB 68.558 68.558 69.671 -1.113 RESID 118 (T): H 8.938 8.938 9.211 -0.273 RESID 119 (L): N 128.310 128.310 130.422 -2.112 RESID 119 (L): HA 5.103 5.103 5.134 -0.031 RESID 119 (L): C 174.404 174.404 174.602 -0.198 RESID 119 (L): CA 52.439 52.439 53.148 -0.709 RESID 119 (L): CB 44.373 44.373 44.318 0.055 RESID 119 (L): H 9.280 9.280 9.076 0.204 RESID 120 (T): N 117.635 117.635 118.790 -1.155 RESID 120 (T): HA 5.590 5.590 5.590 0.000 RESID 120 (T): C 172.735 172.735 174.118 -1.383 RESID 120 (T): CA 57.360 57.360 59.238 -1.878 RESID 120 (T): CB 70.136 70.136 71.010 -0.874 RESID 120 (T): H 8.640 8.640 9.259 -0.619 RESID 121 (T): N 116.149 116.149 115.813 0.336 RESID 121 (T): HA 4.766 4.766 5.295 -0.529 RESID 121 (T): C 174.145 174.145 174.546 -0.401 RESID 121 (T): CA 59.550 59.550 59.906 -0.356 RESID 121 (T): CB 71.701 71.701 72.159 -0.458 RESID 121 (T): H 8.374 8.374 8.481 -0.107 RESID 123 (Y): N 121.847 121.847 117.764 4.083 RESID 123 (Y): H 7.461 7.461 7.517 -0.056 RESID 125 (F): N 120.754 120.754 114.429 6.325 RESID 125 (F): HA 4.420 4.420 4.392 0.028 RESID 125 (F): C 176.083 176.083 176.355 -0.272 RESID 125 (F): CA 58.918 58.918 60.468 -1.550 RESID 125 (F): CB 38.624 38.624 37.983 0.641 RESID 125 (F): H 7.334 7.334 8.071 -0.737 RESID 126 (D): N 114.938 114.938 117.962 -3.024 RESID 126 (D): HA 4.548 4.548 4.039 0.509 RESID 126 (D): C 175.285 175.285 176.278 -0.993 RESID 126 (D): CA 51.974 51.974 55.299 -3.325 RESID 126 (D): CB 39.454 39.454 40.463 -1.009 RESID 126 (D): H 8.179 8.179 6.211 1.968 RESID 127 (Y): N 121.170 121.170 120.645 0.525 RESID 127 (Y): HA 3.947 3.947 4.148 -0.201 RESID 127 (Y): C 175.022 175.022 175.061 -0.039 RESID 127 (Y): CA 58.734 58.734 58.752 -0.018 RESID 127 (Y): CB 39.330 39.330 38.914 0.416 RESID 127 (Y): H 7.196 7.196 8.217 -1.021 RESID 128 (I): N 127.293 127.293 125.281 2.012 RESID 128 (I): HA 4.081 4.081 3.555 0.526 RESID 128 (I): C 174.579 174.579 176.354 -1.775 RESID 128 (I): CA 60.165 60.165 61.401 -1.236 RESID 128 (I): CB 37.120 37.120 34.645 2.475 RESID 128 (I): H 7.634 7.634 7.831 -0.197 RESID 129 (G): N 114.862 114.862 117.793 -2.931 RESID 129 (G): C 172.992 172.992 173.366 -0.374 RESID 129 (G): CA 43.458 43.458 45.191 -1.733 RESID 129 (G): H 8.150 8.150 8.139 0.011 RESID 130 (D): N 122.165 122.165 124.365 -2.200 RESID 130 (D): HA 4.639 4.639 5.060 -0.421 RESID 130 (D): C 174.579 174.579 175.180 -0.601 RESID 130 (D): CA 53.344 53.344 53.116 0.228 RESID 130 (D): CB 39.979 39.979 42.562 -2.583 RESID 130 (D): H 8.541 8.541 8.527 0.014 RESID 131 (A): N 129.087 129.087 127.793 1.294 RESID 131 (A): HA 3.673 3.673 3.833 -0.160 RESID 131 (A): C 176.791 176.791 176.269 0.522 RESID 131 (A): CA 50.186 50.186 49.965 0.221 RESID 131 (A): CB 17.692 17.692 17.908 -0.216 RESID 131 (A): H 8.280 8.280 8.300 -0.020 RESID 133 (D): N 117.477 117.477 112.910 4.567 RESID 133 (D): HA 5.512 5.512 4.596 0.916 RESID 133 (D): C 175.988 175.988 174.415 1.573 RESID 133 (D): CA 53.067 53.067 53.282 -0.215 RESID 133 (D): CB 45.102 45.102 43.392 1.710 RESID 133 (D): H 7.355 7.355 7.567 -0.212 RESID 134 (R): N 120.986 120.986 120.579 0.407 RESID 134 (R): HA 4.871 4.871 4.541 0.330 RESID 134 (R): C 172.288 172.288 174.624 -2.336 RESID 134 (R): CA 53.958 53.958 54.575 -0.617 RESID 134 (R): CB 33.787 33.787 33.255 0.532 RESID 134 (R): H 9.308 9.308 9.063 0.245 RESID 135 (Y): N 127.342 127.342 127.273 0.069 RESID 135 (Y): HA 4.037 4.037 4.306 -0.269 RESID 135 (Y): C 173.811 173.811 174.466 -0.655 RESID 135 (Y): CA 57.419 57.419 59.559 -2.139 RESID 135 (Y): CB 40.515 40.515 39.670 0.844 RESID 135 (Y): H 8.867 8.867 8.187 0.680 RESID 136 (I): N 128.458 128.458 126.896 1.562 RESID 136 (I): HA 4.133 4.133 4.263 -0.130 RESID 136 (I): C 173.610 173.610 173.885 -0.275 RESID 136 (I): CA 58.968 58.968 58.517 0.451 RESID 136 (I): CB 40.998 40.998 38.154 2.844 RESID 136 (I): H 8.569 8.569 8.403 0.166 RESID 137 (I): N 123.623 123.623 128.101 -4.478 RESID 137 (I): HA 4.330 4.330 4.109 0.221 RESID 137 (I): C 173.524 173.524 174.232 -0.708 RESID 137 (I): CA 59.873 59.873 58.627 1.246 RESID 137 (I): CB 40.767 40.767 36.926 3.841 RESID 137 (I): H 8.263 8.263 9.147 -0.884 RESID 138 (E): N 127.009 127.009 129.163 -2.154 RESID 138 (E): HA 5.219 5.219 4.885 0.334 RESID 138 (E): C 175.383 175.383 174.758 0.625 RESID 138 (E): CA 54.895 54.895 54.435 0.460 RESID 138 (E): CB 33.904 33.904 32.568 1.336 RESID 138 (E): H 9.166 9.166 7.813 1.353 RESID 139 (A): N 132.785 132.785 127.228 5.557 RESID 139 (A): HA 5.231 5.231 5.198 0.033 RESID 139 (A): C 173.789 173.789 175.061 -1.272 RESID 139 (A): CA 50.197 50.197 50.990 -0.793 RESID 139 (A): CB 24.262 24.262 23.221 1.041 RESID 139 (A): H 10.313 10.313 8.735 1.578 RESID 140 (K): N 120.672 120.672 122.408 -1.736 RESID 140 (K): HA 5.062 5.062 5.181 -0.119 RESID 140 (K): C 175.807 175.807 174.968 0.839 RESID 140 (K): CA 54.250 54.250 53.988 0.262 RESID 140 (K): CB 34.937 34.937 37.106 -2.169 RESID 140 (K): H 8.507 8.507 8.698 -0.191 RESID 141 (L): N 126.557 126.557 125.880 0.677 RESID 141 (L): HA 4.107 4.107 4.158 -0.051 RESID 141 (L): C 177.236 177.236 176.703 0.533 RESID 141 (L): CA 56.169 56.169 54.883 1.286 RESID 141 (L): CB 42.408 42.408 42.327 0.081 RESID 141 (L): H 7.560 7.560 8.291 -0.731 RESID 142 (T): N 119.454 119.454 120.112 -0.658 RESID 142 (T): HA 4.522 4.522 4.477 0.045 RESID 142 (T): C 175.187 175.187 175.155 0.032 RESID 142 (T): CA 60.915 60.915 61.813 -0.898 RESID 142 (T): CB 69.490 69.490 70.124 -0.634 RESID 142 (T): H 9.562 9.562 8.913 0.649 RESID 143 (G): N 109.946 109.946 108.989 0.957 RESID 143 (G): C 170.713 170.713 171.829 -1.116 RESID 143 (G): CA 45.254 45.254 44.873 0.381 RESID 143 (G): H 7.513 7.513 7.502 0.011 RESID 144 (S): N 112.778 112.778 115.518 -2.740 RESID 144 (S): HA 5.059 5.059 5.205 -0.146 RESID 144 (S): C 173.178 173.178 172.649 0.529 RESID 144 (S): CA 56.393 56.393 57.094 -0.701 RESID 144 (S): CB 65.587 65.587 66.467 -0.880 RESID 144 (S): H 7.877 7.877 7.991 -0.114 RESID 145 (Y): N 119.351 119.351 119.751 -0.400 RESID 145 (Y): HA 4.755 4.755 4.630 0.125 RESID 145 (Y): C 174.580 174.580 174.231 0.349 RESID 145 (Y): CA 56.413 56.413 57.190 -0.777 RESID 145 (Y): CB 40.096 40.096 42.613 -2.517 RESID 145 (Y): H 8.374 8.374 9.136 -0.762 RESID 146 (S): N 117.533 117.533 117.253 0.280 RESID 146 (S): HA 4.564 4.564 4.562 0.002 RESID 146 (S): CA 58.000 58.000 57.438 0.562 RESID 146 (S): CB 63.905 63.905 64.076 -0.171 RESID 146 (S): H 8.502 8.502 8.512 -0.010 N HA C CA CB H RESID 8 (T): 6.848 -0.402 0.620 0.687 -1.616 0.396 RESID 9 (E): -2.106 -0.288 -0.076 0.317 -0.908 -0.118 RESID 10 (H): 1.528 0.176 -1.326 -2.418 -1.226 -0.724 RESID 11 (K): 1.099 0.186 -0.600 -2.588 1.316 0.424 RESID 12 (E): 0.822 -0.079 0.492 1.232 -1.000 0.386 RESID 13 (G): 1.140 ----- 0.000 -0.469 ----- 0.346 RESID 14 (E): 1.033 -0.385 1.061 1.601 -1.640 0.547 RESID 15 (K): -0.063 0.418 0.327 -0.108 -0.057 0.246 RESID 16 (V): -0.354 0.276 0.074 -1.076 1.228 0.377 RESID 17 (A): 0.456 0.375 0.213 0.528 0.249 0.517 RESID 18 (M): -3.621 0.304 0.491 -0.869 -1.766 -0.123 RESID 19 (L): -0.121 -0.129 -0.713 -0.736 -0.418 -0.097 RESID 20 (N): 0.808 0.001 0.619 -0.966 -1.091 1.103 RESID 21 (I): -2.012 -0.094 -0.415 0.103 -2.108 -0.768 RESID 22 (P): ----- -0.258 ----- 0.393 -0.424 ----- RESID 23 (K): -0.852 -0.156 -0.232 0.074 0.794 1.049 RESID 24 (L): -5.330 -0.111 -0.549 -0.788 1.202 -1.311 RESID 25 (K): -0.689 -0.154 -0.406 -0.655 -1.118 0.088 RESID 26 (K): -3.991 0.141 -0.204 -1.151 0.756 -1.516 RESID 27 (K): -0.131 0.173 0.172 -1.392 0.634 0.072 RESID 28 (F): -2.677 0.012 1.270 -0.736 -0.830 0.015 RESID 29 (S): 4.360 0.108 -1.947 2.753 0.508 0.242 RESID 30 (I): -6.139 0.580 0.180 -1.366 0.388 -0.951 RESID 31 (Y): 1.486 0.310 -0.575 -0.508 0.192 0.609 RESID 32 (W): -2.240 -0.034 -0.600 -1.093 -1.303 -0.350 RESID 33 (G): 7.188 ----- 0.154 0.271 ----- 0.416 RESID 34 (A): -2.720 -0.074 0.520 -1.493 -0.898 -0.182 RESID 35 (D): -2.970 -0.187 -1.263 0.073 -1.632 -0.218 RESID 36 (D): -2.391 -0.038 0.825 -0.675 -0.772 -0.077 RESID 37 (A): -1.800 -0.117 1.595 0.744 -0.943 0.068 RESID 38 (T): ----- -0.292 ----- 5.472 3.518 -0.079 RESID 42 (G): 0.532 ----- ----- 1.115 ----- ----- RESID 43 (V): -2.076 -0.359 -0.560 -0.223 0.681 0.422 RESID 44 (G): 1.495 ----- 0.374 0.380 ----- 0.781 RESID 45 (M): 0.829 -0.295 -0.411 -1.030 -0.546 -0.166 RESID 46 (F): 0.206 -0.683 0.728 0.365 0.651 0.183 RESID 47 (V): 2.905 -0.379 0.255 0.197 -0.266 0.521 RESID 48 (S): -1.649 -0.037 -0.399 0.071 -0.387 -0.314 RESID 49 (D): -3.700 0.063 -3.059 -1.459 -0.977 -0.042 RESID 50 (V): -4.008 0.262 -1.290 -3.989 -0.203 0.456 RESID 51 (T): 0.159 0.468 0.087 -2.875 1.215 -0.382 RESID 52 (T): -5.638 0.171 4.152 -0.745 2.398 -0.122 RESID 53 (T): -1.059 -0.417 2.791 2.129 -2.626 0.499 RESID 54 (P): ----- -0.556 ----- 2.170 -0.579 ----- RESID 55 (S): -10.035 0.208 2.521 0.459 -1.931 -0.819 RESID 56 (G): 0.901 ----- 1.730 -0.220 ----- 0.326 RESID 57 (G): -5.020 ----- -0.509 0.899 ----- -1.141 RESID 58 (G): -1.117 ----- -0.142 -0.942 ----- -0.388 RESID 59 (H): 4.062 0.368 0.446 -2.365 0.504 0.650 RESID 60 (T): 2.294 -0.264 -1.439 -1.045 0.255 0.666 RESID 61 (V): -1.017 -0.117 -0.590 -0.731 -0.545 -0.319 RESID 62 (L): -1.537 0.210 0.099 -2.084 -1.897 -0.049 RESID 63 (S): -0.853 0.111 0.957 -1.657 0.077 0.062 RESID 64 (G): -1.612 ----- 0.182 1.422 ----- -0.433 RESID 74 (G): ----- ----- -2.681 -0.738 ----- ----- RESID 75 (Q): -4.127 0.012 -0.203 -0.329 0.461 -0.732 RESID 76 (L): -0.126 -0.223 0.533 -0.383 0.989 -0.700 RESID 77 (K): 1.813 0.169 -0.349 -3.015 2.209 1.892 RESID 78 (E): -1.374 -1.000 -0.037 0.663 -1.544 -0.045 RESID 79 (K): -0.716 -0.595 0.630 2.478 -2.912 0.899 RESID 80 (D): -0.334 0.352 0.723 0.717 -0.310 0.573 RESID 81 (T): -2.556 0.388 0.840 -0.152 -0.476 -0.069 RESID 82 (L): -4.348 0.028 -0.860 -0.058 1.683 -0.181 RESID 83 (V): -1.840 0.099 -0.494 0.801 2.564 -0.181 RESID 84 (L): -0.110 0.612 -0.359 -0.741 3.610 0.385 RESID 85 (E): -0.062 -0.105 0.398 -0.681 -0.107 0.186 RESID 86 (Y): -0.922 0.019 -0.912 -0.555 -0.833 -0.201 RESID 87 (D): 3.244 -0.506 -3.824 -0.357 -0.679 -0.120 RESID 88 (N): -0.580 -0.216 -0.384 -0.392 -0.486 -0.245 RESID 89 (K): -0.179 -0.223 -0.828 -0.668 0.504 0.088 RESID 90 (T): -1.439 -0.443 -1.272 0.191 0.214 -0.707 RESID 91 (Y): -0.136 -0.437 -1.747 0.460 1.178 -0.291 RESID 92 (T): -2.876 0.110 -1.098 -0.705 0.058 -0.688 RESID 93 (Y): -3.488 -0.016 -0.397 -0.829 0.104 -0.252 RESID 94 (E): 0.267 -0.185 1.644 -0.032 -0.590 -0.268 RESID 95 (I): 2.049 -0.457 -0.514 2.393 1.191 0.839 RESID 96 (Q): -1.886 0.455 -1.569 -3.091 1.207 1.546 RESID 97 (K): 2.766 0.048 -0.713 0.499 1.427 0.234 RESID 98 (I): 2.061 0.538 -0.162 1.669 3.557 -0.085 RESID 99 (W): 1.939 -0.318 -2.476 0.659 0.702 1.231 RESID 100 (I): -2.443 -0.124 0.892 -1.168 -0.455 -0.605 RESID 101 (T): 1.375 -0.169 -1.285 -1.807 -0.195 -0.409 RESID 102 (H): -0.490 0.869 0.188 -1.589 0.145 -0.627 RESID 103 (A): -2.188 -0.347 0.302 0.998 -1.016 -0.390 RESID 104 (D): -1.359 -0.113 0.078 -0.546 -0.820 0.169 RESID 105 (D): -1.783 -0.576 0.783 1.008 -1.509 -0.424 RESID 106 (R): 0.911 0.226 -0.377 -2.497 -0.514 0.599 RESID 107 (T): -1.868 0.133 -1.934 -3.301 0.713 0.359 RESID 108 (V): 8.051 -0.511 1.016 1.377 0.007 -0.583 RESID 109 (I): 0.614 -0.817 -3.009 0.861 -2.786 -0.071 RESID 110 (I): 1.129 0.222 0.053 -1.001 3.481 -0.798 RESID 111 (K): 3.560 -0.158 0.486 1.732 -1.144 0.431 RESID 112 (K): -2.588 0.237 0.426 -2.026 1.578 -0.431 RESID 113 (E): -2.064 0.131 -1.287 -1.500 -0.842 0.065 RESID 114 (E): 0.156 0.033 -1.481 -0.363 -0.149 -0.243 RESID 115 (P): ----- -0.217 ----- -0.555 -0.760 ----- RESID 116 (I): 6.306 -0.127 -1.570 -1.764 -0.231 -0.489 RESID 117 (L): -0.906 0.156 -0.780 -1.314 1.090 -0.162 RESID 118 (T): 1.842 0.439 0.072 -0.917 -1.113 -0.273 RESID 119 (L): -2.112 -0.031 -0.198 -0.709 0.055 0.204 RESID 120 (T): -1.155 0.000 -1.383 -1.878 -0.874 -0.619 RESID 121 (T): 0.336 -0.529 -0.401 -0.356 -0.458 -0.107 RESID 123 (Y): 4.083 ----- ----- ----- ----- -0.056 RESID 125 (F): 6.325 0.028 -0.272 -1.550 0.641 -0.737 RESID 126 (D): -3.024 0.509 -0.993 -3.325 -1.009 1.968 RESID 127 (Y): 0.525 -0.201 -0.039 -0.018 0.416 -1.021 RESID 128 (I): 2.012 0.526 -1.775 -1.236 2.475 -0.197 RESID 129 (G): -2.931 ----- -0.374 -1.733 ----- 0.011 RESID 130 (D): -2.200 -0.421 -0.601 0.228 -2.583 0.014 RESID 131 (A): 1.294 -0.160 0.522 0.221 -0.216 -0.020 RESID 133 (D): 4.567 0.916 1.573 -0.215 1.710 -0.212 RESID 134 (R): 0.407 0.330 -2.336 -0.617 0.532 0.245 RESID 135 (Y): 0.069 -0.269 -0.655 -2.139 0.844 0.680 RESID 136 (I): 1.562 -0.130 -0.275 0.451 2.844 0.166 RESID 137 (I): -4.478 0.221 -0.708 1.246 3.841 -0.884 RESID 138 (E): -2.154 0.334 0.625 0.460 1.336 1.353 RESID 139 (A): 5.557 0.033 -1.272 -0.793 1.041 1.578 RESID 140 (K): -1.736 -0.119 0.839 0.262 -2.169 -0.191 RESID 141 (L): 0.677 -0.051 0.533 1.286 0.081 -0.731 RESID 142 (T): -0.658 0.045 0.032 -0.898 -0.634 0.649 RESID 143 (G): 0.957 ----- -1.116 0.381 ----- 0.011 RESID 144 (S): -2.740 -0.146 0.529 -0.701 -0.880 -0.114 RESID 145 (Y): -0.400 0.125 0.349 -0.777 -2.517 -0.762 RESID 146 (S): 0.280 0.002 ----- 0.562 -0.171 -0.010 DATA CS_STAT_INFO N RMS: 2.863 ppm Count: 120 Average Difference: 0.282 +/- 2.861 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 134 Average Difference: 0.020 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 1.162 ppm Count: 117 Average Difference: 0.216 +/- 1.146 ppm DATA CS_STAT_INFO CA RMS: 1.419 ppm Count: 124 Average Difference: 0.364 +/- 1.378 ppm DATA CS_STAT_INFO CB RMS: 1.410 ppm Count: 113 Average Difference: -0.019 +/- 1.416 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 120 Average Difference: -0.008 +/- 0.613 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 7 (Q): N 122.485 122.485 121.605 0.880 RESID 7 (Q): CA 55.218 55.218 57.068 -1.850 RESID 7 (Q): CB 28.842 28.842 28.770 0.072 RESID 7 (Q): H 8.175 8.175 8.646 -0.471 RESID 8 (T): N 115.244 115.244 115.476 -0.232 RESID 8 (T): HA 4.189 4.189 4.379 -0.190 RESID 8 (T): C 173.961 173.961 173.430 0.531 RESID 8 (T): CA 61.486 61.486 61.520 -0.034 RESID 8 (T): CB 69.316 69.316 69.337 -0.021 RESID 8 (T): H 8.027 8.027 8.140 -0.113 RESID 9 (E): N 123.496 123.496 124.632 -1.136 RESID 9 (E): HA 4.060 4.060 4.182 -0.122 RESID 9 (E): C 175.555 175.555 175.244 0.311 RESID 9 (E): CA 55.868 55.868 54.586 1.282 RESID 9 (E): CB 29.611 29.611 32.178 -2.567 RESID 9 (E): H 8.225 8.225 8.732 -0.507 RESID 10 (H): N 119.084 119.084 116.505 2.579 RESID 10 (H): HA 4.384 4.384 4.407 -0.023 RESID 10 (H): C 173.742 173.742 175.350 -1.608 RESID 10 (H): CA 53.932 53.932 56.474 -2.542 RESID 10 (H): CB 28.922 28.922 30.169 -1.247 RESID 10 (H): H 7.357 7.357 8.293 -0.936 RESID 11 (K): N 121.509 121.509 120.979 0.530 RESID 11 (K): HA 4.469 4.469 4.298 0.171 RESID 11 (K): C 176.210 176.210 176.479 -0.269 RESID 11 (K): CA 54.245 54.245 56.116 -1.871 RESID 11 (K): CB 33.548 33.548 33.548 0.000 RESID 11 (K): H 8.409 8.409 7.438 0.971 RESID 12 (E): N 123.025 123.025 121.466 1.559 RESID 12 (E): HA 4.240 4.240 4.557 -0.317 RESID 12 (E): C 178.023 178.023 177.269 0.754 RESID 12 (E): CA 58.350 58.350 56.672 1.678 RESID 12 (E): CB 29.254 29.254 30.131 -0.877 RESID 12 (E): H 8.929 8.929 8.483 0.446 RESID 13 (G): N 113.216 113.216 111.936 1.280 RESID 13 (G): C 174.141 174.141 173.805 0.336 RESID 13 (G): CA 45.243 45.243 45.336 -0.093 RESID 13 (G): H 9.714 9.714 9.140 0.574 RESID 14 (E): N 120.782 120.782 119.084 1.698 RESID 14 (E): HA 4.472 4.472 4.846 -0.374 RESID 14 (E): C 176.436 176.436 175.914 0.522 RESID 14 (E): CA 55.641 55.641 53.679 1.962 RESID 14 (E): CB 30.989 30.989 31.946 -0.957 RESID 14 (E): H 8.289 8.289 7.702 0.587 RESID 15 (K): N 125.126 125.126 127.210 -2.084 RESID 15 (K): HA 4.100 4.100 3.343 0.757 RESID 15 (K): C 176.970 176.970 176.171 0.799 RESID 15 (K): CA 57.098 57.098 56.840 0.258 RESID 15 (K): CB 31.680 31.680 30.886 0.794 RESID 15 (K): H 8.978 8.978 8.956 0.022 RESID 16 (V): N 119.214 119.214 118.714 0.500 RESID 16 (V): HA 4.572 4.572 4.155 0.417 RESID 16 (V): C 174.148 174.148 174.942 -0.794 RESID 16 (V): CA 60.141 60.141 61.739 -1.598 RESID 16 (V): CB 34.881 34.881 32.848 2.033 RESID 16 (V): H 8.976 8.976 7.671 1.305 RESID 17 (A): N 121.368 121.368 120.377 0.991 RESID 17 (A): HA 5.186 5.186 5.205 -0.019 RESID 17 (A): C 174.664 174.664 174.757 -0.093 RESID 17 (A): CA 51.098 51.098 50.296 0.802 RESID 17 (A): CB 22.853 22.853 22.829 0.024 RESID 17 (A): H 8.069 8.069 7.562 0.507 RESID 18 (M): N 116.475 116.475 119.873 -3.398 RESID 18 (M): HA 5.303 5.303 5.061 0.242 RESID 18 (M): C 174.413 174.413 174.045 0.368 RESID 18 (M): CA 53.607 53.607 54.433 -0.826 RESID 18 (M): CB 35.038 35.038 37.000 -1.962 RESID 18 (M): H 8.142 8.142 8.237 -0.095 RESID 19 (L): N 126.244 126.244 126.824 -0.580 RESID 19 (L): HA 5.268 5.268 5.188 0.080 RESID 19 (L): C 173.617 173.617 174.364 -0.747 RESID 19 (L): CA 52.851 52.851 53.654 -0.803 RESID 19 (L): CB 44.705 44.705 44.407 0.298 RESID 19 (L): H 9.369 9.369 9.368 0.001 RESID 20 (N): N 126.596 126.596 126.132 0.464 RESID 20 (N): HA 5.340 5.340 5.325 0.015 RESID 20 (N): C 174.316 174.316 174.095 0.221 RESID 20 (N): CA 51.344 51.344 52.004 -0.660 RESID 20 (N): CB 40.972 40.972 41.147 -0.175 RESID 20 (N): H 10.032 10.032 8.778 1.254 RESID 21 (I): N 123.799 123.799 126.388 -2.589 RESID 21 (I): HA 4.829 4.829 4.823 0.006 RESID 21 (I): C 174.409 174.409 175.019 -0.610 RESID 21 (I): CA 58.243 58.243 58.453 -0.210 RESID 21 (I): CB 37.477 37.477 38.813 -1.336 RESID 21 (I): H 8.614 8.614 9.414 -0.800 RESID 22 (P): HA 4.178 4.178 4.430 -0.252 RESID 22 (P): CA 65.629 65.629 65.241 0.388 RESID 22 (P): CB 31.806 31.806 32.153 -0.347 RESID 23 (K): N 118.170 118.170 118.695 -0.525 RESID 23 (K): HA 3.943 3.943 4.102 -0.159 RESID 23 (K): C 177.231 177.231 177.705 -0.474 RESID 23 (K): CA 58.643 58.643 58.813 -0.170 RESID 23 (K): CB 33.171 33.171 32.247 0.924 RESID 23 (K): H 9.365 9.365 8.440 0.925 RESID 24 (L): N 111.984 111.984 117.861 -5.877 RESID 24 (L): HA 4.319 4.319 4.451 -0.132 RESID 24 (L): C 175.562 175.562 175.791 -0.229 RESID 24 (L): CA 52.965 52.965 54.449 -1.484 RESID 24 (L): CB 42.473 42.473 41.570 0.903 RESID 24 (L): H 6.919 6.919 7.997 -1.078 RESID 25 (K): N 115.814 115.814 115.121 0.693 RESID 25 (K): HA 3.849 3.849 4.048 -0.199 RESID 25 (K): C 175.297 175.297 175.547 -0.250 RESID 25 (K): CA 56.598 56.598 56.956 -0.358 RESID 25 (K): CB 28.918 28.918 29.420 -0.502 RESID 25 (K): H 7.912 7.912 7.885 0.027 RESID 26 (K): N 115.145 115.145 119.649 -4.504 RESID 26 (K): HA 4.559 4.559 4.445 0.114 RESID 26 (K): C 173.961 173.961 174.819 -0.858 RESID 26 (K): CA 53.788 53.788 54.883 -1.095 RESID 26 (K): CB 37.483 37.483 36.163 1.320 RESID 26 (K): H 6.765 6.765 8.026 -1.261 RESID 27 (K): N 119.758 119.758 120.443 -0.685 RESID 27 (K): HA 5.452 5.452 5.301 0.151 RESID 27 (K): C 175.482 175.482 175.335 0.147 RESID 27 (K): CA 53.883 53.883 54.979 -1.096 RESID 27 (K): CB 35.855 35.855 35.894 -0.039 RESID 27 (K): H 7.885 7.885 8.184 -0.299 RESID 28 (F): N 119.077 119.077 121.448 -2.371 RESID 28 (F): HA 4.871 4.871 4.804 0.067 RESID 28 (F): C 175.477 175.477 174.612 0.865 RESID 28 (F): CA 56.100 56.100 56.927 -0.827 RESID 28 (F): CB 42.734 42.734 43.844 -1.110 RESID 28 (F): H 9.397 9.397 9.508 -0.111 RESID 29 (S): N 121.189 121.189 118.065 3.124 RESID 29 (S): HA 4.848 4.848 4.691 0.157 RESID 29 (S): C 172.010 172.010 173.294 -1.284 RESID 29 (S): CA 59.961 59.961 58.385 1.577 RESID 29 (S): CB 64.433 64.433 64.186 0.247 RESID 29 (S): H 9.010 9.010 8.823 0.187 RESID 30 (I): N 120.881 120.881 126.994 -6.113 RESID 30 (I): HA 4.942 4.942 4.474 0.468 RESID 30 (I): C 174.874 174.874 174.781 0.093 RESID 30 (I): CA 57.775 57.775 59.961 -2.186 RESID 30 (I): CB 38.001 38.001 38.844 -0.843 RESID 30 (I): H 8.084 8.084 8.598 -0.514 RESID 31 (Y): N 127.573 127.573 126.242 1.331 RESID 31 (Y): HA 5.299 5.299 4.996 0.303 RESID 31 (Y): C 174.806 174.806 175.506 -0.700 RESID 31 (Y): CA 56.120 56.120 56.482 -0.362 RESID 31 (Y): CB 41.139 41.139 41.078 0.062 RESID 31 (Y): H 9.174 9.174 8.553 0.621 RESID 32 (W): N 121.993 121.993 124.560 -2.567 RESID 32 (W): HA 4.583 4.583 4.430 0.153 RESID 32 (W): C 175.194 175.194 175.988 -0.794 RESID 32 (W): CA 57.396 57.396 59.326 -1.930 RESID 32 (W): CB 29.670 29.670 30.657 -0.987 RESID 32 (W): H 9.007 9.007 8.771 0.236 RESID 33 (G): N 120.470 120.470 112.969 7.501 RESID 33 (G): C 171.936 171.936 171.702 0.234 RESID 33 (G): CA 44.532 44.532 44.395 0.137 RESID 33 (G): H 7.758 7.758 7.397 0.361 RESID 34 (A): N 120.239 120.239 123.268 -3.029 RESID 34 (A): HA 4.447 4.447 4.369 0.078 RESID 34 (A): C 176.174 176.174 175.399 0.775 RESID 34 (A): CA 49.913 49.913 51.634 -1.721 RESID 34 (A): CB 18.955 18.955 20.995 -2.040 RESID 34 (A): H 7.883 7.883 7.816 0.067 RESID 35 (D): N 118.828 118.828 124.851 -6.023 RESID 35 (D): HA 4.450 4.450 4.787 -0.337 RESID 35 (D): C 175.990 175.990 176.457 -0.467 RESID 35 (D): CA 53.030 53.030 53.323 -0.293 RESID 35 (D): CB 41.508 41.508 42.640 -1.132 RESID 35 (D): H 7.944 7.944 8.249 -0.305 RESID 36 (D): N 121.051 121.051 123.644 -2.593 RESID 36 (D): HA 4.335 4.335 4.504 -0.169 RESID 36 (D): C 177.296 177.296 176.487 0.809 RESID 36 (D): CA 55.183 55.183 54.878 0.305 RESID 36 (D): CB 39.837 39.837 40.652 -0.815 RESID 36 (D): H 8.509 8.509 8.583 -0.074 RESID 37 (A): N 119.568 119.568 123.408 -3.840 RESID 37 (A): HA 4.060 4.060 4.198 -0.138 RESID 37 (A): C 179.598 179.598 178.469 1.129 RESID 37 (A): CA 53.967 53.967 53.616 0.351 RESID 37 (A): CB 18.009 18.009 18.497 -0.488 RESID 37 (A): H 8.169 8.169 7.884 0.285 RESID 38 (T): HA 3.850 3.850 4.371 -0.521 RESID 38 (T): CA 68.437 68.437 60.984 7.453 RESID 38 (T): CB 72.916 72.916 69.988 2.928 RESID 38 (T): H 7.621 7.621 7.764 -0.143 RESID 42 (G): N 106.310 106.310 104.910 1.400 RESID 42 (G): CA 46.480 46.480 45.103 1.377 RESID 43 (V): N 121.961 121.961 123.182 -1.221 RESID 43 (V): HA 4.481 4.481 4.440 0.041 RESID 43 (V): C 174.308 174.308 174.975 -0.667 RESID 43 (V): CA 61.079 61.079 61.171 -0.092 RESID 43 (V): CB 32.911 32.911 30.678 2.233 RESID 43 (V): H 8.247 8.247 7.737 0.510 RESID 44 (G): N 114.325 114.325 114.450 -0.125 RESID 44 (G): C 172.465 172.465 171.850 0.615 RESID 44 (G): CA 43.458 43.458 43.564 -0.106 RESID 44 (G): H 9.063 9.063 8.232 0.831 RESID 45 (M): N 125.031 125.031 120.571 4.460 RESID 45 (M): HA 4.742 4.742 5.359 -0.617 RESID 45 (M): C 173.873 173.873 173.878 -0.005 RESID 45 (M): CA 54.084 54.084 52.280 1.804 RESID 45 (M): CB 34.548 34.548 35.913 -1.365 RESID 45 (M): H 8.966 8.966 8.630 0.336 RESID 46 (F): N 127.637 127.637 125.993 1.644 RESID 46 (F): HA 3.611 3.611 4.312 -0.701 RESID 46 (F): C 175.023 175.023 173.930 1.093 RESID 46 (F): CA 59.286 59.286 57.877 1.409 RESID 46 (F): CB 40.644 40.644 40.122 0.522 RESID 46 (F): H 8.790 8.790 8.549 0.241 RESID 47 (V): N 130.695 130.695 127.973 2.722 RESID 47 (V): HA 3.663 3.663 3.940 -0.277 RESID 47 (V): C 174.235 174.235 174.116 0.119 RESID 47 (V): CA 61.455 61.455 60.928 0.527 RESID 47 (V): CB 32.002 32.002 32.215 -0.213 RESID 47 (V): H 7.942 7.942 7.498 0.444 RESID 48 (S): N 120.391 120.391 123.130 -2.739 RESID 48 (S): HA 4.626 4.626 4.639 -0.013 RESID 48 (S): C 173.167 173.167 172.980 0.187 RESID 48 (S): CA 57.384 57.384 57.237 0.147 RESID 48 (S): CB 65.720 65.720 65.668 0.052 RESID 48 (S): H 7.971 7.971 8.289 -0.318 RESID 49 (D): N 117.498 117.498 121.895 -4.397 RESID 49 (D): HA 4.603 4.603 4.537 0.066 RESID 49 (D): C 174.539 174.539 177.513 -2.974 RESID 49 (D): CA 55.222 55.222 56.306 -1.084 RESID 49 (D): CB 40.206 40.206 41.299 -1.093 RESID 49 (D): H 8.701 8.701 8.827 -0.126 RESID 50 (V): N 109.465 109.465 112.609 -3.144 RESID 50 (V): HA 4.455 4.455 4.186 0.269 RESID 50 (V): C 174.487 174.487 176.142 -1.655 RESID 50 (V): CA 60.840 60.840 63.402 -2.562 RESID 50 (V): CB 32.067 32.067 32.282 -0.215 RESID 50 (V): H 7.770 7.770 7.826 -0.056 RESID 51 (T): N 110.572 110.572 111.823 -1.251 RESID 51 (T): HA 5.293 5.293 4.434 0.859 RESID 51 (T): C 174.591 174.591 174.716 -0.125 RESID 51 (T): CA 58.487 58.487 62.050 -3.563 RESID 51 (T): CB 71.674 71.674 69.954 1.720 RESID 51 (T): H 7.095 7.095 7.799 -0.704 RESID 52 (T): N 109.706 109.706 115.710 -6.004 RESID 52 (T): HA 4.988 4.988 4.837 0.151 RESID 52 (T): C 177.060 177.060 172.963 4.097 RESID 52 (T): CA 59.777 59.777 60.792 -1.015 RESID 52 (T): CB 72.911 72.911 71.659 1.252 RESID 52 (T): H 8.836 8.836 8.789 0.047 RESID 53 (T): N 113.970 113.970 113.791 0.179 RESID 53 (T): HA 4.601 4.601 4.925 -0.324 RESID 53 (T): C 176.085 176.085 173.243 2.842 RESID 53 (T): CA 60.920 60.920 57.929 2.991 RESID 53 (T): CB 67.192 67.192 70.068 -2.876 RESID 53 (T): H 8.857 8.857 8.162 0.696 RESID 54 (P): HA 4.023 4.023 4.405 -0.382 RESID 54 (P): CA 64.658 64.658 63.055 1.603 RESID 54 (P): CB 29.665 29.665 30.486 -0.821 RESID 55 (S): N 105.932 105.932 118.537 -12.605 RESID 55 (S): HA 4.448 4.448 4.182 0.266 RESID 55 (S): C 176.253 176.253 173.229 3.024 RESID 55 (S): CA 58.086 58.086 56.727 1.359 RESID 55 (S): CB 62.950 62.950 64.002 -1.052 RESID 55 (S): H 6.879 6.879 7.884 -1.005 RESID 56 (G): N 109.826 109.826 108.770 1.056 RESID 56 (G): C 175.832 175.832 174.038 1.794 RESID 56 (G): CA 45.213 45.213 45.020 0.193 RESID 56 (G): H 7.733 7.733 7.421 0.312 RESID 57 (G): N 105.805 105.805 110.744 -4.939 RESID 57 (G): C 172.905 172.905 173.473 -0.568 RESID 57 (G): CA 46.480 46.480 45.531 0.949 RESID 57 (G): H 7.481 7.481 8.547 -1.066 RESID 58 (G): N 109.086 109.086 109.228 -0.142 RESID 58 (G): C 172.807 172.807 172.688 0.119 RESID 58 (G): CA 43.642 43.642 44.367 -0.725 RESID 58 (G): H 7.549 7.549 7.853 -0.304 RESID 59 (H): N 127.776 127.776 121.485 6.291 RESID 59 (H): HA 5.162 5.162 4.943 0.219 RESID 59 (H): C 174.930 174.930 174.159 0.771 RESID 59 (H): CA 52.820 52.820 55.406 -2.586 RESID 59 (H): CB 30.250 30.250 30.579 -0.329 RESID 59 (H): H 9.517 9.517 8.802 0.715 RESID 60 (T): N 127.768 127.768 124.695 3.073 RESID 60 (T): HA 4.870 4.870 4.954 -0.084 RESID 60 (T): C 171.847 171.847 173.020 -1.173 RESID 60 (T): CA 61.358 61.358 61.519 -0.161 RESID 60 (T): CB 69.821 69.821 70.010 -0.189 RESID 60 (T): H 9.769 9.769 9.228 0.541 RESID 61 (V): N 126.493 126.493 128.124 -1.631 RESID 61 (V): HA 4.641 4.641 4.950 -0.309 RESID 61 (V): C 173.794 173.794 174.516 -0.722 RESID 61 (V): CA 59.808 59.808 61.246 -1.438 RESID 61 (V): CB 33.334 33.334 34.283 -0.949 RESID 61 (V): H 8.534 8.534 8.554 -0.020 RESID 62 (L): N 126.342 126.342 128.047 -1.705 RESID 62 (L): HA 5.345 5.345 5.298 0.047 RESID 62 (L): C 175.554 175.554 175.307 0.247 RESID 62 (L): CA 51.143 51.143 53.132 -1.989 RESID 62 (L): CB 43.344 43.344 45.644 -2.300 RESID 62 (L): H 9.284 9.284 9.371 -0.087 RESID 63 (S): N 116.370 116.370 116.684 -0.314 RESID 63 (S): HA 5.328 5.328 5.738 -0.410 RESID 63 (S): C 174.576 174.576 173.260 1.316 RESID 63 (S): CA 54.893 54.893 56.379 -1.486 RESID 63 (S): CB 64.901 64.901 65.229 -0.328 RESID 63 (S): H 9.117 9.117 8.757 0.360 RESID 64 (G): N 111.783 111.783 111.467 0.316 RESID 64 (G): C 173.058 173.058 171.189 1.869 RESID 64 (G): CA 45.547 45.547 45.081 0.466 RESID 64 (G): H 8.723 8.723 8.116 0.607 RESID 74 (G): C 173.703 173.703 175.440 -1.737 RESID 74 (G): CA 45.507 45.507 46.034 -0.527 RESID 75 (Q): N 116.093 116.093 119.047 -2.954 RESID 75 (Q): HA 4.229 4.229 4.134 0.095 RESID 75 (Q): C 177.319 177.319 176.588 0.731 RESID 75 (Q): CA 56.016 56.016 57.750 -1.734 RESID 75 (Q): CB 29.310 29.310 29.573 -0.263 RESID 75 (Q): H 7.598 7.598 7.638 -0.040 RESID 76 (L): N 117.894 117.894 117.480 0.414 RESID 76 (L): HA 4.373 4.373 4.629 -0.256 RESID 76 (L): C 175.639 175.639 175.116 0.523 RESID 76 (L): CA 54.578 54.578 54.538 0.041 RESID 76 (L): CB 41.720 41.720 40.361 1.359 RESID 76 (L): H 7.285 7.285 7.401 -0.116 RESID 77 (K): N 122.287 122.287 119.795 2.492 RESID 77 (K): HA 4.545 4.545 4.393 0.152 RESID 77 (K): C 175.553 175.553 175.949 -0.396 RESID 77 (K): CA 53.336 53.336 56.034 -2.698 RESID 77 (K): CB 36.380 36.380 34.125 2.255 RESID 77 (K): H 9.513 9.513 7.593 1.920 RESID 78 (E): N 118.949 118.949 120.198 -1.249 RESID 78 (E): HA 3.523 3.523 4.512 -0.989 RESID 78 (E): C 177.053 177.053 177.052 0.001 RESID 78 (E): CA 59.205 59.205 58.587 0.619 RESID 78 (E): CB 28.284 28.284 29.754 -1.470 RESID 78 (E): H 8.900 8.900 8.933 -0.033 RESID 79 (K): N 114.843 114.843 115.881 -1.038 RESID 79 (K): HA 3.751 3.751 4.308 -0.557 RESID 79 (K): C 176.434 176.434 175.678 0.756 RESID 79 (K): CA 59.231 59.231 56.914 2.317 RESID 79 (K): CB 29.657 29.657 32.470 -2.813 RESID 79 (K): H 8.909 8.909 7.900 1.009 RESID 80 (D): N 119.664 119.664 120.074 -0.410 RESID 80 (D): HA 4.946 4.946 4.599 0.347 RESID 80 (D): C 175.886 175.886 174.919 0.967 RESID 80 (D): CA 55.661 55.661 54.666 0.995 RESID 80 (D): CB 41.782 41.782 42.425 -0.643 RESID 80 (D): H 8.052 8.052 7.481 0.571 RESID 81 (T): N 111.597 111.597 114.577 -2.980 RESID 81 (T): HA 5.321 5.321 4.950 0.371 RESID 81 (T): C 174.221 174.221 173.643 0.578 RESID 81 (T): CA 61.103 61.103 61.303 -0.200 RESID 81 (T): CB 71.264 71.264 71.246 0.018 RESID 81 (T): H 8.083 8.083 8.331 -0.248 RESID 82 (L): N 120.358 120.358 126.539 -6.181 RESID 82 (L): HA 4.836 4.836 4.730 0.106 RESID 82 (L): C 174.850 174.850 175.791 -0.941 RESID 82 (L): CA 53.721 53.721 53.989 -0.268 RESID 82 (L): CB 45.655 45.655 43.451 2.204 RESID 82 (L): H 8.684 8.684 8.389 0.295 RESID 83 (V): N 121.834 121.834 123.433 -1.599 RESID 83 (V): HA 5.269 5.269 5.384 -0.115 RESID 83 (V): C 174.766 174.766 175.332 -0.566 RESID 83 (V): CA 61.157 61.157 59.966 1.191 RESID 83 (V): CB 34.923 34.923 32.536 2.387 RESID 83 (V): H 8.670 8.670 8.527 0.143 RESID 84 (L): N 129.811 129.811 129.686 0.125 RESID 84 (L): HA 5.647 5.647 5.049 0.598 RESID 84 (L): C 175.644 175.644 176.264 -0.620 RESID 84 (L): CA 53.160 53.160 53.944 -0.784 RESID 84 (L): CB 46.815 46.815 43.331 3.484 RESID 84 (L): H 10.025 10.025 9.448 0.577 RESID 85 (E): N 125.273 125.273 125.045 0.228 RESID 85 (E): HA 5.293 5.293 5.284 0.009 RESID 85 (E): C 175.910 175.910 175.550 0.360 RESID 85 (E): CA 54.716 54.716 55.564 -0.848 RESID 85 (E): CB 30.904 30.904 31.014 -0.110 RESID 85 (E): H 9.117 9.117 8.751 0.366 RESID 86 (Y): N 125.299 125.299 126.693 -1.394 RESID 86 (Y): HA 4.825 4.825 4.797 0.028 RESID 86 (Y): C 174.077 174.077 174.578 -0.501 RESID 86 (Y): CA 57.516 57.516 57.754 -0.238 RESID 86 (Y): CB 41.720 41.720 43.405 -1.685 RESID 86 (Y): H 9.056 9.056 9.408 -0.352 RESID 87 (D): N 131.006 131.006 127.640 3.366 RESID 87 (D): HA 3.921 3.921 4.189 -0.268 RESID 87 (D): C 171.773 171.773 175.487 -3.714 RESID 87 (D): CA 54.613 54.613 55.134 -0.521 RESID 87 (D): CB 39.659 39.659 40.387 -0.728 RESID 87 (D): H 9.071 9.071 9.061 0.010 RESID 88 (N): N 109.843 109.843 110.700 -0.857 RESID 88 (N): HA 4.159 4.159 4.307 -0.148 RESID 88 (N): C 173.995 173.995 174.685 -0.690 RESID 88 (N): CA 54.528 54.528 55.061 -0.533 RESID 88 (N): CB 37.383 37.383 37.922 -0.540 RESID 88 (N): H 8.613 8.613 8.784 -0.171 RESID 89 (K): N 119.021 119.021 119.481 -0.460 RESID 89 (K): HA 4.714 4.714 4.835 -0.121 RESID 89 (K): C 174.644 174.644 175.617 -0.973 RESID 89 (K): CA 55.133 55.133 55.950 -0.817 RESID 89 (K): CB 36.460 36.460 35.240 1.220 RESID 89 (K): H 7.903 7.903 8.432 -0.529 RESID 90 (T): N 117.141 117.141 119.058 -1.917 RESID 90 (T): HA 4.819 4.819 5.401 -0.582 RESID 90 (T): C 172.823 172.823 173.868 -1.045 RESID 90 (T): CA 61.745 61.745 61.413 0.332 RESID 90 (T): CB 69.709 69.709 70.117 -0.408 RESID 90 (T): H 8.451 8.451 9.104 -0.653 RESID 91 (Y): N 127.333 127.333 127.692 -0.359 RESID 91 (Y): HA 4.620 4.620 5.112 -0.492 RESID 91 (Y): C 174.313 174.313 175.813 -1.500 RESID 91 (Y): CA 56.764 56.764 56.579 0.185 RESID 91 (Y): CB 41.054 41.054 40.816 0.238 RESID 91 (Y): H 9.552 9.552 9.661 -0.109 RESID 92 (T): N 117.709 117.709 119.356 -1.647 RESID 92 (T): HA 4.941 4.941 4.753 0.188 RESID 92 (T): C 172.464 172.464 173.657 -1.193 RESID 92 (T): CA 61.320 61.320 61.403 -0.083 RESID 92 (T): CB 69.546 69.546 68.530 1.016 RESID 92 (T): H 8.705 8.705 9.322 -0.617 RESID 93 (Y): N 122.946 122.946 126.317 -3.371 RESID 93 (Y): HA 5.431 5.431 5.163 0.268 RESID 93 (Y): C 174.846 174.846 175.562 -0.716 RESID 93 (Y): CA 55.804 55.804 57.195 -1.391 RESID 93 (Y): CB 42.627 42.627 41.495 1.132 RESID 93 (Y): H 9.381 9.381 9.736 -0.355 RESID 94 (E): N 121.240 121.240 121.393 -0.153 RESID 94 (E): HA 4.901 4.901 4.990 -0.089 RESID 94 (E): C 177.060 177.060 175.858 1.202 RESID 94 (E): CA 54.073 54.073 54.282 -0.209 RESID 94 (E): CB 33.787 33.787 33.846 -0.059 RESID 94 (E): H 9.100 9.100 9.108 -0.008 RESID 95 (I): N 128.525 128.525 128.319 0.206 RESID 95 (I): HA 3.737 3.737 4.115 -0.378 RESID 95 (I): C 176.261 176.261 176.650 -0.389 RESID 95 (I): CA 64.664 64.664 62.913 1.751 RESID 95 (I): CB 37.472 37.472 36.212 1.260 RESID 95 (I): H 9.293 9.293 8.594 0.699 RESID 96 (Q): N 127.221 127.221 128.402 -1.181 RESID 96 (Q): HA 4.831 4.831 4.361 0.470 RESID 96 (Q): C 174.674 174.674 176.194 -1.520 RESID 96 (Q): CA 54.632 54.632 57.562 -2.930 RESID 96 (Q): CB 31.165 31.165 30.004 1.161 RESID 96 (Q): H 10.106 10.106 8.651 1.455 RESID 97 (K): N 120.717 120.717 117.622 3.095 RESID 97 (K): HA 4.658 4.658 4.606 0.052 RESID 97 (K): C 173.200 173.200 174.391 -1.191 RESID 97 (K): CA 56.528 56.528 55.727 0.801 RESID 97 (K): CB 36.462 36.462 35.198 1.264 RESID 97 (K): H 7.958 7.958 7.686 0.272 RESID 98 (I): N 125.089 125.089 124.494 0.595 RESID 98 (I): HA 5.221 5.221 4.813 0.408 RESID 98 (I): C 175.821 175.821 175.611 0.210 RESID 98 (I): CA 60.078 60.078 60.274 -0.196 RESID 98 (I): CB 42.082 42.082 39.691 2.391 RESID 98 (I): H 8.458 8.458 8.484 -0.026 RESID 99 (W): N 129.003 129.003 126.391 2.612 RESID 99 (W): HA 4.661 4.661 4.977 -0.316 RESID 99 (W): C 170.353 170.353 172.910 -2.557 RESID 99 (W): CA 56.388 56.388 55.803 0.584 RESID 99 (W): CB 31.158 31.158 30.581 0.577 RESID 99 (W): H 9.291 9.291 8.375 0.916 RESID 100 (I): N 117.739 117.739 120.409 -2.670 RESID 100 (I): HA 4.616 4.616 4.936 -0.320 RESID 100 (I): C 176.258 176.258 175.552 0.706 RESID 100 (I): CA 58.973 58.973 60.251 -1.278 RESID 100 (I): CB 40.734 40.734 40.890 -0.156 RESID 100 (I): H 7.778 7.778 8.418 -0.640 RESID 101 (T): N 120.676 120.676 120.413 0.263 RESID 101 (T): HA 4.755 4.755 4.881 -0.126 RESID 101 (T): C 172.069 172.069 173.067 -0.998 RESID 101 (T): CA 57.557 57.557 59.537 -1.980 RESID 101 (T): CB 70.656 70.656 70.668 -0.013 RESID 101 (T): H 8.587 8.587 8.998 -0.411 RESID 102 (H): N 119.885 119.885 121.080 -1.195 RESID 102 (H): HA 5.401 5.401 4.554 0.847 RESID 102 (H): C 176.781 176.781 176.658 0.123 RESID 102 (H): CA 54.482 54.482 56.400 -1.918 RESID 102 (H): CB 31.240 31.240 30.967 0.273 RESID 102 (H): H 8.194 8.194 8.863 -0.669 RESID 103 (A): N 121.632 121.632 129.443 -7.811 RESID 103 (A): HA 3.710 3.710 3.995 -0.285 RESID 103 (A): C 177.587 177.587 177.532 0.055 RESID 103 (A): CA 54.899 54.899 54.620 0.279 RESID 103 (A): CB 17.981 17.981 18.756 -0.775 RESID 103 (A): H 8.405 8.405 8.375 0.030 RESID 104 (D): N 114.513 114.513 117.212 -2.699 RESID 104 (D): HA 4.603 4.603 4.555 0.048 RESID 104 (D): C 175.283 175.283 175.310 -0.027 RESID 104 (D): CA 53.070 53.070 54.465 -1.395 RESID 104 (D): CB 40.034 40.034 40.158 -0.124 RESID 104 (D): H 8.314 8.314 7.827 0.487 RESID 105 (D): N 119.184 119.184 120.459 -1.275 RESID 105 (D): HA 4.170 4.170 4.688 -0.518 RESID 105 (D): C 177.674 177.674 176.908 0.766 RESID 105 (D): CA 54.268 54.268 53.426 0.842 RESID 105 (D): CB 39.846 39.846 41.139 -1.293 RESID 105 (D): H 7.043 7.043 7.563 -0.520 RESID 106 (R): N 127.998 127.998 125.977 2.021 RESID 106 (R): HA 4.368 4.368 4.145 0.223 RESID 106 (R): C 177.709 177.709 177.802 -0.093 RESID 106 (R): CA 55.888 55.888 58.219 -2.332 RESID 106 (R): CB 29.264 29.264 29.780 -0.516 RESID 106 (R): H 8.921 8.921 8.028 0.893 RESID 107 (T): N 111.880 111.880 113.140 -1.260 RESID 107 (T): HA 4.139 4.139 4.075 0.064 RESID 107 (T): C 173.548 173.548 175.126 -1.578 RESID 107 (T): CA 62.350 62.350 65.276 -2.926 RESID 107 (T): CB 68.935 68.935 68.396 0.539 RESID 107 (T): H 8.857 8.857 8.126 0.731 RESID 108 (V): N 118.971 118.971 111.074 7.897 RESID 108 (V): HA 3.942 3.942 4.528 -0.586 RESID 108 (V): C 176.853 176.853 175.440 1.413 RESID 108 (V): CA 63.878 63.878 62.467 1.411 RESID 108 (V): CB 32.470 32.470 32.983 -0.513 RESID 108 (V): H 6.811 6.811 7.418 -0.607 RESID 109 (I): N 120.334 120.334 117.871 2.463 RESID 109 (I): HA 3.438 3.438 4.204 -0.766 RESID 109 (I): C 173.191 173.191 175.925 -2.734 RESID 109 (I): CA 60.963 60.963 60.106 0.857 RESID 109 (I): CB 33.933 33.933 38.095 -4.162 RESID 109 (I): H 8.053 8.053 7.864 0.189 RESID 110 (I): N 118.981 118.981 118.857 0.124 RESID 110 (I): HA 4.542 4.542 4.421 0.121 RESID 110 (I): C 174.405 174.405 174.669 -0.264 RESID 110 (I): CA 57.932 57.932 59.529 -1.597 RESID 110 (I): CB 42.146 42.146 38.381 3.765 RESID 110 (I): H 6.877 6.877 7.830 -0.953 RESID 111 (K): N 123.307 123.307 118.576 4.731 RESID 111 (K): HA 4.609 4.609 4.734 -0.125 RESID 111 (K): C 176.528 176.528 175.970 0.558 RESID 111 (K): CA 56.695 56.695 55.254 1.441 RESID 111 (K): CB 33.092 33.092 33.668 -0.576 RESID 111 (K): H 8.492 8.492 7.958 0.534 RESID 112 (K): N 121.425 121.425 121.247 0.178 RESID 112 (K): HA 4.706 4.706 4.364 0.342 RESID 112 (K): C 175.996 175.996 176.545 -0.549 RESID 112 (K): CA 53.271 53.271 54.740 -1.469 RESID 112 (K): CB 36.089 36.089 34.523 1.566 RESID 112 (K): H 8.351 8.351 8.592 -0.241 RESID 113 (E): N 119.533 119.533 122.471 -2.938 RESID 113 (E): HA 4.372 4.372 4.231 0.141 RESID 113 (E): C 174.477 174.477 175.795 -1.318 RESID 113 (E): CA 55.175 55.175 56.663 -1.488 RESID 113 (E): CB 29.097 29.097 29.756 -0.659 RESID 113 (E): H 8.815 8.815 8.774 0.041 RESID 114 (E): N 117.843 117.843 117.730 0.113 RESID 114 (E): HA 4.701 4.701 4.695 0.006 RESID 114 (E): C 172.378 172.378 173.830 -1.452 RESID 114 (E): CA 52.633 52.633 52.932 -0.299 RESID 114 (E): CB 30.487 30.487 30.482 0.005 RESID 114 (E): H 7.426 7.426 7.654 -0.228 RESID 115 (P): HA 4.725 4.725 4.927 -0.202 RESID 115 (P): CA 62.352 62.352 63.061 -0.709 RESID 115 (P): CB 30.706 30.706 31.198 -0.492 RESID 116 (I): N 130.464 130.464 124.208 6.256 RESID 116 (I): HA 4.785 4.785 4.988 -0.203 RESID 116 (I): C 172.992 172.992 174.458 -1.466 RESID 116 (I): CA 56.976 56.976 58.888 -1.912 RESID 116 (I): CB 41.420 41.420 41.992 -0.572 RESID 116 (I): H 7.830 7.830 8.337 -0.507 RESID 117 (L): N 128.504 128.504 129.305 -0.801 RESID 117 (L): HA 5.307 5.307 5.197 0.110 RESID 117 (L): C 174.488 174.488 175.129 -0.641 RESID 117 (L): CA 52.062 52.062 53.168 -1.106 RESID 117 (L): CB 45.447 45.447 44.276 1.171 RESID 117 (L): H 8.838 8.838 8.676 0.162 RESID 118 (T): N 125.436 125.436 123.449 1.987 RESID 118 (T): HA 5.417 5.417 4.889 0.528 RESID 118 (T): C 173.169 173.169 172.750 0.419 RESID 118 (T): CA 60.596 60.596 61.614 -1.018 RESID 118 (T): CB 68.558 68.558 70.405 -1.847 RESID 118 (T): H 8.938 8.938 9.163 -0.225 RESID 119 (L): N 128.310 128.310 130.057 -1.747 RESID 119 (L): HA 5.103 5.103 5.000 0.103 RESID 119 (L): C 174.404 174.404 174.875 -0.471 RESID 119 (L): CA 52.439 52.439 53.290 -0.851 RESID 119 (L): CB 44.373 44.373 44.898 -0.525 RESID 119 (L): H 9.280 9.280 8.621 0.659 RESID 120 (T): N 117.635 117.635 120.667 -3.032 RESID 120 (T): HA 5.590 5.590 5.638 -0.048 RESID 120 (T): C 172.735 172.735 174.039 -1.304 RESID 120 (T): CA 57.360 57.360 59.892 -2.532 RESID 120 (T): CB 70.136 70.136 70.256 -0.120 RESID 120 (T): H 8.640 8.640 9.256 -0.616 RESID 121 (T): N 116.149 116.149 121.456 -5.307 RESID 121 (T): HA 4.766 4.766 5.488 -0.722 RESID 121 (T): C 174.145 174.145 173.348 0.797 RESID 121 (T): CA 59.550 59.550 60.079 -0.529 RESID 121 (T): CB 71.701 71.701 71.477 0.224 RESID 121 (T): H 8.374 8.374 8.821 -0.447 RESID 123 (Y): N 121.847 121.847 120.198 1.649 RESID 123 (Y): H 7.461 7.461 8.565 -1.104 RESID 125 (F): N 120.754 120.754 116.758 3.996 RESID 125 (F): HA 4.420 4.420 4.268 0.152 RESID 125 (F): C 176.083 176.083 175.576 0.507 RESID 125 (F): CA 58.918 58.918 60.306 -1.389 RESID 125 (F): CB 38.624 38.624 38.096 0.528 RESID 125 (F): H 7.334 7.334 8.652 -1.318 RESID 126 (D): N 114.938 114.938 116.610 -1.672 RESID 126 (D): HA 4.548 4.548 4.269 0.279 RESID 126 (D): C 175.285 175.285 176.672 -1.387 RESID 126 (D): CA 51.974 51.974 52.825 -0.851 RESID 126 (D): CB 39.454 39.454 38.529 0.925 RESID 126 (D): H 8.179 8.179 7.569 0.610 RESID 127 (Y): N 121.170 121.170 121.453 -0.283 RESID 127 (Y): HA 3.947 3.947 4.039 -0.092 RESID 127 (Y): C 175.022 175.022 175.249 -0.227 RESID 127 (Y): CA 58.734 58.734 60.541 -1.808 RESID 127 (Y): CB 39.330 39.330 38.895 0.435 RESID 127 (Y): H 7.196 7.196 8.008 -0.812 RESID 128 (I): N 127.293 127.293 118.621 8.672 RESID 128 (I): HA 4.081 4.081 3.626 0.455 RESID 128 (I): C 174.579 174.579 175.783 -1.204 RESID 128 (I): CA 60.165 60.165 62.111 -1.946 RESID 128 (I): CB 37.120 37.120 36.743 0.377 RESID 128 (I): H 7.634 7.634 8.255 -0.621 RESID 129 (G): N 114.862 114.862 114.561 0.301 RESID 129 (G): C 172.992 172.992 172.130 0.862 RESID 129 (G): CA 43.458 43.458 44.592 -1.134 RESID 129 (G): H 8.150 8.150 7.673 0.477 RESID 130 (D): N 122.165 122.165 124.613 -2.448 RESID 130 (D): HA 4.639 4.639 4.524 0.115 RESID 130 (D): C 174.579 174.579 174.646 -0.067 RESID 130 (D): CA 53.344 53.344 52.136 1.208 RESID 130 (D): CB 39.979 39.979 42.374 -2.395 RESID 130 (D): H 8.541 8.541 7.895 0.646 RESID 131 (A): N 129.087 129.087 127.494 1.593 RESID 131 (A): HA 3.673 3.673 4.109 -0.436 RESID 131 (A): C 176.791 176.791 176.866 -0.075 RESID 131 (A): CA 50.186 50.186 51.176 -0.990 RESID 131 (A): CB 17.692 17.692 18.470 -0.778 RESID 131 (A): H 8.280 8.280 8.208 0.072 RESID 133 (D): N 117.477 117.477 117.000 0.477 RESID 133 (D): HA 5.512 5.512 5.009 0.503 RESID 133 (D): C 175.988 175.988 174.786 1.202 RESID 133 (D): CA 53.067 53.067 53.240 -0.173 RESID 133 (D): CB 45.102 45.102 44.321 0.782 RESID 133 (D): H 7.355 7.355 7.843 -0.488 RESID 134 (R): N 120.986 120.986 121.545 -0.559 RESID 134 (R): HA 4.871 4.871 4.740 0.131 RESID 134 (R): C 172.288 172.288 174.949 -2.661 RESID 134 (R): CA 53.958 53.958 54.558 -0.600 RESID 134 (R): CB 33.787 33.787 33.846 -0.059 RESID 134 (R): H 9.308 9.308 9.108 0.200 RESID 135 (Y): N 127.342 127.342 126.979 0.363 RESID 135 (Y): HA 4.037 4.037 4.425 -0.388 RESID 135 (Y): C 173.811 173.811 174.179 -0.368 RESID 135 (Y): CA 57.419 57.419 58.974 -1.555 RESID 135 (Y): CB 40.515 40.515 39.727 0.788 RESID 135 (Y): H 8.867 8.867 9.366 -0.499 RESID 136 (I): N 128.458 128.458 127.303 1.155 RESID 136 (I): HA 4.133 4.133 4.652 -0.519 RESID 136 (I): C 173.610 173.610 174.180 -0.570 RESID 136 (I): CA 58.968 58.968 58.248 0.720 RESID 136 (I): CB 40.998 40.998 38.012 2.986 RESID 136 (I): H 8.569 8.569 8.647 -0.078 RESID 137 (I): N 123.623 123.623 127.996 -4.373 RESID 137 (I): HA 4.330 4.330 4.096 0.234 RESID 137 (I): C 173.524 173.524 174.215 -0.691 RESID 137 (I): CA 59.873 59.873 59.562 0.311 RESID 137 (I): CB 40.767 40.767 37.982 2.785 RESID 137 (I): H 8.263 8.263 8.692 -0.429 RESID 138 (E): N 127.009 127.009 128.934 -1.925 RESID 138 (E): HA 5.219 5.219 4.879 0.340 RESID 138 (E): C 175.383 175.383 174.925 0.458 RESID 138 (E): CA 54.895 54.895 54.907 -0.012 RESID 138 (E): CB 33.904 33.904 32.508 1.396 RESID 138 (E): H 9.166 9.166 8.022 1.144 RESID 139 (A): N 132.785 132.785 127.846 4.939 RESID 139 (A): HA 5.231 5.231 5.248 -0.017 RESID 139 (A): C 173.789 173.789 175.240 -1.451 RESID 139 (A): CA 50.197 50.197 50.777 -0.580 RESID 139 (A): CB 24.262 24.262 23.397 0.865 RESID 139 (A): H 10.313 10.313 8.632 1.681 RESID 140 (K): N 120.672 120.672 122.825 -2.153 RESID 140 (K): HA 5.062 5.062 4.923 0.139 RESID 140 (K): C 175.807 175.807 175.505 0.302 RESID 140 (K): CA 54.250 54.250 53.581 0.668 RESID 140 (K): CB 34.937 34.937 36.122 -1.185 RESID 140 (K): H 8.507 8.507 8.745 -0.238 RESID 141 (L): N 126.557 126.557 128.943 -2.386 RESID 141 (L): HA 4.107 4.107 3.786 0.321 RESID 141 (L): C 177.236 177.236 176.282 0.954 RESID 141 (L): CA 56.169 56.169 55.018 1.151 RESID 141 (L): CB 42.408 42.408 40.942 1.466 RESID 141 (L): H 7.560 7.560 8.238 -0.678 RESID 142 (T): N 119.454 119.454 119.721 -0.267 RESID 142 (T): HA 4.522 4.522 4.379 0.143 RESID 142 (T): C 175.187 175.187 175.075 0.112 RESID 142 (T): CA 60.915 60.915 61.971 -1.056 RESID 142 (T): CB 69.490 69.490 69.996 -0.506 RESID 142 (T): H 9.562 9.562 8.755 0.807 RESID 143 (G): N 109.946 109.946 109.988 -0.042 RESID 143 (G): C 170.713 170.713 172.447 -1.734 RESID 143 (G): CA 45.254 45.254 43.794 1.460 RESID 143 (G): H 7.513 7.513 7.776 -0.263 RESID 144 (S): N 112.778 112.778 116.640 -3.862 RESID 144 (S): HA 5.059 5.059 4.798 0.261 RESID 144 (S): C 173.178 173.178 172.450 0.728 RESID 144 (S): CA 56.393 56.393 56.722 -0.329 RESID 144 (S): CB 65.587 65.587 65.445 0.142 RESID 144 (S): H 7.877 7.877 7.854 0.023 RESID 145 (Y): N 119.351 119.351 123.560 -4.209 RESID 145 (Y): HA 4.755 4.755 4.730 0.025 RESID 145 (Y): C 174.580 174.580 174.555 0.025 RESID 145 (Y): CA 56.413 56.413 56.800 -0.388 RESID 145 (Y): CB 40.096 40.096 42.220 -2.124 RESID 145 (Y): H 8.374 8.374 9.192 -0.818 RESID 146 (S): N 117.533 117.533 116.566 0.967 RESID 146 (S): HA 4.564 4.564 4.590 -0.026 RESID 146 (S): CA 58.000 58.000 57.096 0.904 RESID 146 (S): CB 63.905 63.905 65.246 -1.341 RESID 146 (S): H 8.502 8.502 8.356 0.146 N HA C CA CB H RESID 8 (T): -0.232 -0.190 0.531 -0.034 -0.021 -0.113 RESID 9 (E): -1.136 -0.122 0.311 1.282 -2.567 -0.507 RESID 10 (H): 2.579 -0.023 -1.608 -2.542 -1.247 -0.936 RESID 11 (K): 0.530 0.171 -0.269 -1.871 0.000 0.971 RESID 12 (E): 1.559 -0.317 0.754 1.678 -0.877 0.446 RESID 13 (G): 1.280 ----- 0.336 -0.093 ----- 0.574 RESID 14 (E): 1.698 -0.374 0.522 1.962 -0.957 0.587 RESID 15 (K): -2.084 0.757 0.799 0.258 0.794 0.022 RESID 16 (V): 0.500 0.417 -0.794 -1.598 2.033 1.305 RESID 17 (A): 0.991 -0.019 -0.093 0.802 0.024 0.507 RESID 18 (M): -3.398 0.242 0.368 -0.826 -1.962 -0.095 RESID 19 (L): -0.580 0.080 -0.747 -0.803 0.298 0.001 RESID 20 (N): 0.464 0.015 0.221 -0.660 -0.175 1.254 RESID 21 (I): -2.589 0.006 -0.610 -0.210 -1.336 -0.800 RESID 22 (P): ----- -0.252 ----- 0.388 -0.347 ----- RESID 23 (K): -0.525 -0.159 -0.474 -0.170 0.924 0.925 RESID 24 (L): -5.877 -0.132 -0.229 -1.484 0.903 -1.078 RESID 25 (K): 0.693 -0.199 -0.250 -0.358 -0.502 0.027 RESID 26 (K): -4.504 0.114 -0.858 -1.095 1.320 -1.261 RESID 27 (K): -0.685 0.151 0.147 -1.096 -0.039 -0.299 RESID 28 (F): -2.371 0.067 0.865 -0.827 -1.110 -0.111 RESID 29 (S): 3.124 0.157 -1.284 1.577 0.247 0.187 RESID 30 (I): -6.113 0.468 0.093 -2.186 -0.843 -0.514 RESID 31 (Y): 1.331 0.303 -0.700 -0.362 0.062 0.621 RESID 32 (W): -2.567 0.153 -0.794 -1.930 -0.987 0.236 RESID 33 (G): 7.501 ----- 0.234 0.137 ----- 0.361 RESID 34 (A): -3.029 0.078 0.775 -1.721 -2.040 0.067 RESID 35 (D): -6.023 -0.337 -0.467 -0.293 -1.132 -0.305 RESID 36 (D): -2.593 -0.169 0.809 0.305 -0.815 -0.074 RESID 37 (A): -3.840 -0.138 1.129 0.351 -0.488 0.285 RESID 38 (T): ----- -0.521 ----- 7.453 2.928 -0.143 RESID 42 (G): 1.400 ----- ----- 1.377 ----- ----- RESID 43 (V): -1.221 0.041 -0.667 -0.092 2.233 0.510 RESID 44 (G): -0.125 ----- 0.615 -0.106 ----- 0.831 RESID 45 (M): 4.460 -0.617 -0.005 1.804 -1.365 0.336 RESID 46 (F): 1.644 -0.701 1.093 1.409 0.522 0.241 RESID 47 (V): 2.722 -0.277 0.119 0.527 -0.213 0.444 RESID 48 (S): -2.739 -0.013 0.187 0.147 0.052 -0.318 RESID 49 (D): -4.397 0.066 -2.974 -1.084 -1.093 -0.126 RESID 50 (V): -3.144 0.269 -1.655 -2.562 -0.215 -0.056 RESID 51 (T): -1.251 0.859 -0.125 -3.563 1.720 -0.704 RESID 52 (T): -6.004 0.151 4.097 -1.015 1.252 0.047 RESID 53 (T): 0.179 -0.324 2.842 2.991 -2.876 0.696 RESID 54 (P): ----- -0.382 ----- 1.603 -0.821 ----- RESID 55 (S): -12.605 0.266 3.024 1.359 -1.052 -1.005 RESID 56 (G): 1.056 ----- 1.794 0.193 ----- 0.312 RESID 57 (G): -4.939 ----- -0.568 0.949 ----- -1.066 RESID 58 (G): -0.142 ----- 0.119 -0.725 ----- -0.304 RESID 59 (H): 6.291 0.219 0.771 -2.586 -0.329 0.715 RESID 60 (T): 3.073 -0.084 -1.173 -0.161 -0.189 0.541 RESID 61 (V): -1.631 -0.309 -0.722 -1.438 -0.949 -0.020 RESID 62 (L): -1.705 0.047 0.247 -1.989 -2.300 -0.087 RESID 63 (S): -0.314 -0.410 1.316 -1.486 -0.328 0.360 RESID 64 (G): 0.316 ----- 1.869 0.466 ----- 0.607 RESID 74 (G): ----- ----- -1.737 -0.527 ----- ----- RESID 75 (Q): -2.954 0.095 0.731 -1.734 -0.263 -0.040 RESID 76 (L): 0.414 -0.256 0.523 0.041 1.359 -0.116 RESID 77 (K): 2.492 0.152 -0.396 -2.698 2.255 1.920 RESID 78 (E): -1.249 -0.989 0.001 0.619 -1.470 -0.033 RESID 79 (K): -1.038 -0.557 0.756 2.317 -2.813 1.009 RESID 80 (D): -0.410 0.347 0.967 0.995 -0.643 0.571 RESID 81 (T): -2.980 0.371 0.578 -0.200 0.018 -0.248 RESID 82 (L): -6.181 0.106 -0.941 -0.268 2.204 0.295 RESID 83 (V): -1.599 -0.115 -0.566 1.191 2.387 0.143 RESID 84 (L): 0.125 0.598 -0.620 -0.784 3.484 0.577 RESID 85 (E): 0.228 0.009 0.360 -0.848 -0.110 0.366 RESID 86 (Y): -1.394 0.028 -0.501 -0.238 -1.685 -0.352 RESID 87 (D): 3.366 -0.268 -3.714 -0.521 -0.728 0.010 RESID 88 (N): -0.857 -0.148 -0.690 -0.533 -0.540 -0.171 RESID 89 (K): -0.460 -0.121 -0.973 -0.817 1.220 -0.529 RESID 90 (T): -1.917 -0.582 -1.045 0.332 -0.408 -0.653 RESID 91 (Y): -0.359 -0.492 -1.500 0.185 0.238 -0.109 RESID 92 (T): -1.647 0.188 -1.193 -0.083 1.016 -0.617 RESID 93 (Y): -3.371 0.268 -0.716 -1.391 1.132 -0.355 RESID 94 (E): -0.153 -0.089 1.202 -0.209 -0.059 -0.008 RESID 95 (I): 0.206 -0.378 -0.389 1.751 1.260 0.699 RESID 96 (Q): -1.181 0.470 -1.520 -2.930 1.161 1.455 RESID 97 (K): 3.095 0.052 -1.191 0.801 1.264 0.272 RESID 98 (I): 0.595 0.408 0.210 -0.196 2.391 -0.026 RESID 99 (W): 2.612 -0.316 -2.557 0.584 0.577 0.916 RESID 100 (I): -2.670 -0.320 0.706 -1.278 -0.156 -0.640 RESID 101 (T): 0.263 -0.126 -0.998 -1.980 -0.013 -0.411 RESID 102 (H): -1.195 0.847 0.123 -1.918 0.273 -0.669 RESID 103 (A): -7.811 -0.285 0.055 0.279 -0.775 0.030 RESID 104 (D): -2.699 0.048 -0.027 -1.395 -0.124 0.487 RESID 105 (D): -1.275 -0.518 0.766 0.842 -1.293 -0.520 RESID 106 (R): 2.021 0.223 -0.093 -2.332 -0.516 0.893 RESID 107 (T): -1.260 0.064 -1.578 -2.926 0.539 0.731 RESID 108 (V): 7.897 -0.586 1.413 1.411 -0.513 -0.607 RESID 109 (I): 2.463 -0.766 -2.734 0.857 -4.162 0.189 RESID 110 (I): 0.124 0.121 -0.264 -1.597 3.765 -0.953 RESID 111 (K): 4.731 -0.125 0.558 1.441 -0.576 0.534 RESID 112 (K): 0.178 0.342 -0.549 -1.469 1.566 -0.241 RESID 113 (E): -2.938 0.141 -1.318 -1.488 -0.659 0.041 RESID 114 (E): 0.113 0.006 -1.452 -0.299 0.005 -0.228 RESID 115 (P): ----- -0.202 ----- -0.709 -0.492 ----- RESID 116 (I): 6.256 -0.203 -1.466 -1.912 -0.572 -0.507 RESID 117 (L): -0.801 0.110 -0.641 -1.106 1.171 0.162 RESID 118 (T): 1.987 0.528 0.419 -1.018 -1.847 -0.225 RESID 119 (L): -1.747 0.103 -0.471 -0.851 -0.525 0.659 RESID 120 (T): -3.032 -0.048 -1.304 -2.532 -0.120 -0.616 RESID 121 (T): -5.307 -0.722 0.797 -0.529 0.224 -0.447 RESID 123 (Y): 1.649 ----- ----- ----- ----- -1.104 RESID 125 (F): 3.996 0.152 0.507 -1.389 0.528 -1.318 RESID 126 (D): -1.672 0.279 -1.387 -0.851 0.925 0.610 RESID 127 (Y): -0.283 -0.092 -0.227 -1.808 0.435 -0.812 RESID 128 (I): 8.672 0.455 -1.204 -1.946 0.377 -0.621 RESID 129 (G): 0.301 ----- 0.862 -1.134 ----- 0.477 RESID 130 (D): -2.448 0.115 -0.067 1.208 -2.395 0.646 RESID 131 (A): 1.593 -0.436 -0.075 -0.990 -0.778 0.072 RESID 133 (D): 0.477 0.503 1.202 -0.173 0.782 -0.488 RESID 134 (R): -0.559 0.131 -2.661 -0.600 -0.059 0.200 RESID 135 (Y): 0.363 -0.388 -0.368 -1.555 0.788 -0.499 RESID 136 (I): 1.155 -0.519 -0.570 0.720 2.986 -0.078 RESID 137 (I): -4.373 0.234 -0.691 0.311 2.785 -0.429 RESID 138 (E): -1.925 0.340 0.458 -0.012 1.396 1.144 RESID 139 (A): 4.939 -0.017 -1.451 -0.580 0.865 1.681 RESID 140 (K): -2.153 0.139 0.302 0.668 -1.185 -0.238 RESID 141 (L): -2.386 0.321 0.954 1.151 1.466 -0.678 RESID 142 (T): -0.267 0.143 0.112 -1.056 -0.506 0.807 RESID 143 (G): -0.042 ----- -1.734 1.460 ----- -0.263 RESID 144 (S): -3.862 0.261 0.728 -0.329 0.142 0.023 RESID 145 (Y): -4.209 0.025 0.025 -0.388 -2.124 -0.818 RESID 146 (S): 0.967 -0.026 ----- 0.904 -1.341 0.146 DATA CS_STAT_INFO N RMS: 3.178 ppm Count: 120 Average Difference: 0.529 +/- 3.147 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 134 Average Difference: 0.008 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 1.161 ppm Count: 117 Average Difference: 0.165 +/- 1.154 ppm DATA CS_STAT_INFO CA RMS: 1.482 ppm Count: 124 Average Difference: 0.338 +/- 1.449 ppm DATA CS_STAT_INFO CB RMS: 1.370 ppm Count: 113 Average Difference: 0.002 +/- 1.376 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 120 Average Difference: -0.039 +/- 0.624 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 7 (Q): N 122.485 122.485 120.098 2.387 RESID 7 (Q): CA 55.218 55.218 55.393 -0.175 RESID 7 (Q): CB 28.842 28.842 29.487 -0.645 RESID 7 (Q): H 8.175 8.175 8.369 -0.194 RESID 8 (T): N 115.244 115.244 113.446 1.798 RESID 8 (T): HA 4.189 4.189 3.959 0.230 RESID 8 (T): C 173.961 173.961 174.885 -0.924 RESID 8 (T): CA 61.486 61.486 63.558 -2.072 RESID 8 (T): CB 69.316 69.316 67.806 1.510 RESID 8 (T): H 8.027 8.027 7.933 0.094 RESID 9 (E): N 123.496 123.496 121.313 2.183 RESID 9 (E): HA 4.060 4.060 3.853 0.207 RESID 9 (E): C 175.555 175.555 175.541 0.014 RESID 9 (E): CA 55.868 55.868 58.972 -3.104 RESID 9 (E): CB 29.611 29.611 28.610 1.000 RESID 9 (E): H 8.225 8.225 8.574 -0.349 RESID 10 (H): N 119.084 119.084 120.318 -1.234 RESID 10 (H): HA 4.384 4.384 4.630 -0.246 RESID 10 (H): C 173.742 173.742 174.431 -0.689 RESID 10 (H): CA 53.932 53.932 54.990 -1.058 RESID 10 (H): CB 28.922 28.922 29.864 -0.942 RESID 10 (H): H 7.357 7.357 8.317 -0.960 RESID 11 (K): N 121.509 121.509 122.400 -0.891 RESID 11 (K): HA 4.469 4.469 4.298 0.172 RESID 11 (K): C 176.210 176.210 176.227 -0.017 RESID 11 (K): CA 54.245 54.245 56.053 -1.808 RESID 11 (K): CB 33.548 33.548 33.286 0.262 RESID 11 (K): H 8.409 8.409 7.897 0.512 RESID 12 (E): N 123.025 123.025 124.937 -1.912 RESID 12 (E): HA 4.240 4.240 4.420 -0.180 RESID 12 (E): C 178.023 178.023 176.765 1.258 RESID 12 (E): CA 58.350 58.350 57.221 1.129 RESID 12 (E): CB 29.254 29.254 29.219 0.035 RESID 12 (E): H 8.929 8.929 8.641 0.288 RESID 13 (G): N 113.216 113.216 113.624 -0.408 RESID 13 (G): C 174.141 174.141 173.371 0.770 RESID 13 (G): CA 45.243 45.243 45.182 0.061 RESID 13 (G): H 9.714 9.714 8.895 0.819 RESID 14 (E): N 120.782 120.782 118.846 1.936 RESID 14 (E): HA 4.472 4.472 4.836 -0.364 RESID 14 (E): C 176.436 176.436 176.090 0.346 RESID 14 (E): CA 55.641 55.641 53.682 1.959 RESID 14 (E): CB 30.989 30.989 32.095 -1.106 RESID 14 (E): H 8.289 8.289 7.857 0.432 RESID 15 (K): N 125.126 125.126 127.552 -2.426 RESID 15 (K): HA 4.100 4.100 3.684 0.416 RESID 15 (K): C 176.970 176.970 176.335 0.635 RESID 15 (K): CA 57.098 57.098 57.475 -0.377 RESID 15 (K): CB 31.680 31.680 30.775 0.905 RESID 15 (K): H 8.978 8.978 9.103 -0.125 RESID 16 (V): N 119.214 119.214 121.466 -2.252 RESID 16 (V): HA 4.572 4.572 4.169 0.403 RESID 16 (V): C 174.148 174.148 174.817 -0.669 RESID 16 (V): CA 60.141 60.141 62.092 -1.951 RESID 16 (V): CB 34.881 34.881 32.727 2.154 RESID 16 (V): H 8.976 8.976 7.902 1.074 RESID 17 (A): N 121.368 121.368 120.000 1.368 RESID 17 (A): HA 5.186 5.186 5.338 -0.152 RESID 17 (A): C 174.664 174.664 174.878 -0.214 RESID 17 (A): CA 51.098 51.098 50.017 1.081 RESID 17 (A): CB 22.853 22.853 22.523 0.330 RESID 17 (A): H 8.069 8.069 7.597 0.472 RESID 18 (M): N 116.475 116.475 120.315 -3.840 RESID 18 (M): HA 5.303 5.303 5.048 0.255 RESID 18 (M): C 174.413 174.413 174.112 0.301 RESID 18 (M): CA 53.607 53.607 54.391 -0.784 RESID 18 (M): CB 35.038 35.038 36.874 -1.836 RESID 18 (M): H 8.142 8.142 8.345 -0.203 RESID 19 (L): N 126.244 126.244 127.601 -1.357 RESID 19 (L): HA 5.268 5.268 5.093 0.175 RESID 19 (L): C 173.617 173.617 174.307 -0.690 RESID 19 (L): CA 52.851 52.851 53.787 -0.936 RESID 19 (L): CB 44.705 44.705 44.428 0.277 RESID 19 (L): H 9.369 9.369 9.104 0.265 RESID 20 (N): N 126.596 126.596 125.877 0.719 RESID 20 (N): HA 5.340 5.340 5.317 0.023 RESID 20 (N): C 174.316 174.316 173.550 0.766 RESID 20 (N): CA 51.344 51.344 52.144 -0.800 RESID 20 (N): CB 40.972 40.972 42.284 -1.312 RESID 20 (N): H 10.032 10.032 9.455 0.577 RESID 21 (I): N 123.799 123.799 124.233 -0.434 RESID 21 (I): HA 4.829 4.829 4.938 -0.109 RESID 21 (I): C 174.409 174.409 174.655 -0.246 RESID 21 (I): CA 58.243 58.243 57.930 0.313 RESID 21 (I): CB 37.477 37.477 39.524 -2.047 RESID 21 (I): H 8.614 8.614 9.232 -0.618 RESID 22 (P): HA 4.178 4.178 4.356 -0.178 RESID 22 (P): CA 65.629 65.629 65.292 0.337 RESID 22 (P): CB 31.806 31.806 31.877 -0.071 RESID 23 (K): N 118.170 118.170 120.775 -2.605 RESID 23 (K): HA 3.943 3.943 4.149 -0.206 RESID 23 (K): C 177.231 177.231 177.152 0.079 RESID 23 (K): CA 58.643 58.643 58.536 0.107 RESID 23 (K): CB 33.171 33.171 31.941 1.230 RESID 23 (K): H 9.365 9.365 8.555 0.810 RESID 24 (L): N 111.984 111.984 117.924 -5.940 RESID 24 (L): HA 4.319 4.319 4.479 -0.160 RESID 24 (L): C 175.562 175.562 176.190 -0.628 RESID 24 (L): CA 52.965 52.965 54.127 -1.162 RESID 24 (L): CB 42.473 42.473 41.193 1.280 RESID 24 (L): H 6.919 6.919 7.935 -1.016 RESID 25 (K): N 115.814 115.814 118.512 -2.698 RESID 25 (K): HA 3.849 3.849 4.024 -0.175 RESID 25 (K): C 175.297 175.297 175.533 -0.236 RESID 25 (K): CA 56.598 56.598 57.359 -0.761 RESID 25 (K): CB 28.918 28.918 29.793 -0.875 RESID 25 (K): H 7.912 7.912 7.560 0.352 RESID 26 (K): N 115.145 115.145 117.413 -2.268 RESID 26 (K): HA 4.559 4.559 4.487 0.072 RESID 26 (K): C 173.961 173.961 173.620 0.341 RESID 26 (K): CA 53.788 53.788 54.870 -1.082 RESID 26 (K): CB 37.483 37.483 36.460 1.023 RESID 26 (K): H 6.765 6.765 8.515 -1.750 RESID 27 (K): N 119.758 119.758 117.883 1.875 RESID 27 (K): HA 5.452 5.452 5.129 0.323 RESID 27 (K): C 175.482 175.482 174.566 0.916 RESID 27 (K): CA 53.883 53.883 54.797 -0.914 RESID 27 (K): CB 35.855 35.855 36.097 -0.242 RESID 27 (K): H 7.885 7.885 7.598 0.287 RESID 28 (F): N 119.077 119.077 119.006 0.071 RESID 28 (F): HA 4.871 4.871 4.818 0.053 RESID 28 (F): C 175.477 175.477 174.682 0.795 RESID 28 (F): CA 56.100 56.100 56.625 -0.525 RESID 28 (F): CB 42.734 42.734 43.387 -0.653 RESID 28 (F): H 9.397 9.397 9.270 0.127 RESID 29 (S): N 121.189 121.189 117.485 3.704 RESID 29 (S): HA 4.848 4.848 4.580 0.268 RESID 29 (S): C 172.010 172.010 173.413 -1.403 RESID 29 (S): CA 59.961 59.961 58.242 1.719 RESID 29 (S): CB 64.433 64.433 63.453 0.980 RESID 29 (S): H 9.010 9.010 8.768 0.242 RESID 30 (I): N 120.881 120.881 127.637 -6.756 RESID 30 (I): HA 4.942 4.942 4.194 0.748 RESID 30 (I): C 174.874 174.874 174.367 0.507 RESID 30 (I): CA 57.775 57.775 59.989 -2.215 RESID 30 (I): CB 38.001 38.001 38.302 -0.301 RESID 30 (I): H 8.084 8.084 8.264 -0.180 RESID 31 (Y): N 127.573 127.573 126.240 1.333 RESID 31 (Y): HA 5.299 5.299 4.934 0.365 RESID 31 (Y): C 174.806 174.806 175.771 -0.965 RESID 31 (Y): CA 56.120 56.120 56.570 -0.450 RESID 31 (Y): CB 41.139 41.139 40.862 0.277 RESID 31 (Y): H 9.174 9.174 8.343 0.831 RESID 32 (W): N 121.993 121.993 124.098 -2.105 RESID 32 (W): HA 4.583 4.583 4.441 0.142 RESID 32 (W): C 175.194 175.194 175.994 -0.800 RESID 32 (W): CA 57.396 57.396 59.194 -1.798 RESID 32 (W): CB 29.670 29.670 30.443 -0.773 RESID 32 (W): H 9.007 9.007 8.681 0.326 RESID 33 (G): N 120.470 120.470 113.457 7.013 RESID 33 (G): C 171.936 171.936 171.915 0.021 RESID 33 (G): CA 44.532 44.532 44.272 0.260 RESID 33 (G): H 7.758 7.758 7.668 0.090 RESID 34 (A): N 120.239 120.239 125.686 -5.447 RESID 34 (A): HA 4.447 4.447 4.533 -0.086 RESID 34 (A): C 176.174 176.174 176.047 0.127 RESID 34 (A): CA 49.913 49.913 51.307 -1.394 RESID 34 (A): CB 18.955 18.955 20.561 -1.606 RESID 34 (A): H 7.883 7.883 8.059 -0.176 RESID 35 (D): N 118.828 118.828 126.009 -7.181 RESID 35 (D): HA 4.450 4.450 4.750 -0.300 RESID 35 (D): C 175.990 175.990 176.676 -0.686 RESID 35 (D): CA 53.030 53.030 53.893 -0.863 RESID 35 (D): CB 41.508 41.508 41.678 -0.170 RESID 35 (D): H 7.944 7.944 8.488 -0.544 RESID 36 (D): N 121.051 121.051 123.881 -2.830 RESID 36 (D): HA 4.335 4.335 4.459 -0.124 RESID 36 (D): C 177.296 177.296 177.162 0.134 RESID 36 (D): CA 55.183 55.183 56.066 -0.883 RESID 36 (D): CB 39.837 39.837 40.792 -0.955 RESID 36 (D): H 8.509 8.509 8.758 -0.249 RESID 37 (A): N 119.568 119.568 122.291 -2.723 RESID 37 (A): HA 4.060 4.060 4.210 -0.150 RESID 37 (A): C 179.598 179.598 177.388 2.210 RESID 37 (A): CA 53.967 53.967 53.367 0.600 RESID 37 (A): CB 18.009 18.009 18.578 -0.569 RESID 37 (A): H 8.169 8.169 8.209 -0.040 RESID 38 (T): HA 3.850 3.850 4.179 -0.329 RESID 38 (T): CA 68.437 68.437 62.905 5.532 RESID 38 (T): CB 72.916 72.916 69.329 3.587 RESID 38 (T): H 7.621 7.621 7.642 -0.021 RESID 42 (G): N 106.310 106.310 109.134 -2.824 RESID 42 (G): CA 46.480 46.480 45.512 0.968 RESID 43 (V): N 121.961 121.961 119.560 2.401 RESID 43 (V): HA 4.481 4.481 5.303 -0.822 RESID 43 (V): C 174.308 174.308 174.976 -0.668 RESID 43 (V): CA 61.079 61.079 59.359 1.720 RESID 43 (V): CB 32.911 32.911 32.780 0.131 RESID 43 (V): H 8.247 8.247 7.666 0.581 RESID 44 (G): N 114.325 114.325 113.397 0.928 RESID 44 (G): C 172.465 172.465 171.731 0.734 RESID 44 (G): CA 43.458 43.458 44.737 -1.279 RESID 44 (G): H 9.063 9.063 8.157 0.906 RESID 45 (M): N 125.031 125.031 120.244 4.787 RESID 45 (M): HA 4.742 4.742 5.216 -0.474 RESID 45 (M): C 173.873 173.873 174.715 -0.842 RESID 45 (M): CA 54.084 54.084 54.485 -0.401 RESID 45 (M): CB 34.548 34.548 35.756 -1.208 RESID 45 (M): H 8.966 8.966 8.974 -0.008 RESID 46 (F): N 127.637 127.637 127.674 -0.037 RESID 46 (F): HA 3.611 3.611 4.240 -0.629 RESID 46 (F): C 175.023 175.023 174.012 1.011 RESID 46 (F): CA 59.286 59.286 58.716 0.570 RESID 46 (F): CB 40.644 40.644 40.060 0.584 RESID 46 (F): H 8.790 8.790 8.470 0.320 RESID 47 (V): N 130.695 130.695 127.976 2.719 RESID 47 (V): HA 3.663 3.663 3.878 -0.215 RESID 47 (V): C 174.235 174.235 173.644 0.591 RESID 47 (V): CA 61.455 61.455 60.094 1.361 RESID 47 (V): CB 32.002 32.002 32.874 -0.872 RESID 47 (V): H 7.942 7.942 7.215 0.727 RESID 48 (S): N 120.391 120.391 123.311 -2.920 RESID 48 (S): HA 4.626 4.626 4.477 0.149 RESID 48 (S): C 173.167 173.167 173.942 -0.775 RESID 48 (S): CA 57.384 57.384 56.963 0.421 RESID 48 (S): CB 65.720 65.720 64.640 1.080 RESID 48 (S): H 7.971 7.971 8.604 -0.633 RESID 49 (D): N 117.498 117.498 121.098 -3.600 RESID 49 (D): HA 4.603 4.603 4.583 0.020 RESID 49 (D): C 174.539 174.539 176.170 -1.631 RESID 49 (D): CA 55.222 55.222 55.581 -0.359 RESID 49 (D): CB 40.206 40.206 40.735 -0.529 RESID 49 (D): H 8.701 8.701 8.762 -0.061 RESID 50 (V): N 109.465 109.465 109.961 -0.496 RESID 50 (V): HA 4.455 4.455 4.536 -0.081 RESID 50 (V): C 174.487 174.487 175.272 -0.785 RESID 50 (V): CA 60.840 60.840 62.241 -1.401 RESID 50 (V): CB 32.067 32.067 32.759 -0.692 RESID 50 (V): H 7.770 7.770 7.190 0.580 RESID 51 (T): N 110.572 110.572 112.901 -2.329 RESID 51 (T): HA 5.293 5.293 4.844 0.449 RESID 51 (T): C 174.591 174.591 174.224 0.367 RESID 51 (T): CA 58.487 58.487 60.300 -1.813 RESID 51 (T): CB 71.674 71.674 70.543 1.131 RESID 51 (T): H 7.095 7.095 7.486 -0.391 RESID 52 (T): N 109.706 109.706 118.165 -8.459 RESID 52 (T): HA 4.988 4.988 4.855 0.133 RESID 52 (T): C 177.060 177.060 173.210 3.850 RESID 52 (T): CA 59.777 59.777 60.759 -0.982 RESID 52 (T): CB 72.911 72.911 72.130 0.781 RESID 52 (T): H 8.836 8.836 8.970 -0.134 RESID 53 (T): N 113.970 113.970 115.821 -1.851 RESID 53 (T): HA 4.601 4.601 5.013 -0.412 RESID 53 (T): C 176.085 176.085 173.527 2.558 RESID 53 (T): CA 60.920 60.920 58.475 2.445 RESID 53 (T): CB 67.192 67.192 69.891 -2.699 RESID 53 (T): H 8.857 8.857 8.282 0.575 RESID 54 (P): HA 4.023 4.023 4.415 -0.392 RESID 54 (P): CA 64.658 64.658 62.620 2.038 RESID 54 (P): CB 29.665 29.665 30.043 -0.378 RESID 55 (S): N 105.932 105.932 117.081 -11.149 RESID 55 (S): HA 4.448 4.448 4.274 0.174 RESID 55 (S): C 176.253 176.253 173.489 2.764 RESID 55 (S): CA 58.086 58.086 57.211 0.875 RESID 55 (S): CB 62.950 62.950 63.922 -0.972 RESID 55 (S): H 6.879 6.879 7.683 -0.804 RESID 56 (G): N 109.826 109.826 109.133 0.693 RESID 56 (G): C 175.832 175.832 174.161 1.671 RESID 56 (G): CA 45.213 45.213 45.041 0.172 RESID 56 (G): H 7.733 7.733 7.530 0.203 RESID 57 (G): N 105.805 105.805 110.523 -4.718 RESID 57 (G): C 172.905 172.905 173.443 -0.538 RESID 57 (G): CA 46.480 46.480 45.536 0.944 RESID 57 (G): H 7.481 7.481 8.637 -1.156 RESID 58 (G): N 109.086 109.086 109.794 -0.708 RESID 58 (G): C 172.807 172.807 172.676 0.131 RESID 58 (G): CA 43.642 43.642 44.528 -0.886 RESID 58 (G): H 7.549 7.549 7.888 -0.339 RESID 59 (H): N 127.776 127.776 121.766 6.010 RESID 59 (H): HA 5.162 5.162 4.938 0.224 RESID 59 (H): C 174.930 174.930 174.237 0.693 RESID 59 (H): CA 52.820 52.820 55.069 -2.249 RESID 59 (H): CB 30.250 30.250 30.384 -0.134 RESID 59 (H): H 9.517 9.517 8.867 0.650 RESID 60 (T): N 127.768 127.768 125.068 2.700 RESID 60 (T): HA 4.870 4.870 4.964 -0.094 RESID 60 (T): C 171.847 171.847 173.189 -1.342 RESID 60 (T): CA 61.358 61.358 61.972 -0.614 RESID 60 (T): CB 69.821 69.821 70.192 -0.371 RESID 60 (T): H 9.769 9.769 9.203 0.566 RESID 61 (V): N 126.493 126.493 128.292 -1.799 RESID 61 (V): HA 4.641 4.641 4.761 -0.120 RESID 61 (V): C 173.794 173.794 174.451 -0.657 RESID 61 (V): CA 59.808 59.808 61.482 -1.674 RESID 61 (V): CB 33.334 33.334 33.866 -0.532 RESID 61 (V): H 8.534 8.534 8.793 -0.259 RESID 62 (L): N 126.342 126.342 128.192 -1.850 RESID 62 (L): HA 5.345 5.345 5.069 0.276 RESID 62 (L): C 175.554 175.554 175.353 0.201 RESID 62 (L): CA 51.143 51.143 53.352 -2.209 RESID 62 (L): CB 43.344 43.344 44.802 -1.458 RESID 62 (L): H 9.284 9.284 9.415 -0.131 RESID 63 (S): N 116.370 116.370 116.702 -0.332 RESID 63 (S): HA 5.328 5.328 5.779 -0.451 RESID 63 (S): C 174.576 174.576 173.589 0.987 RESID 63 (S): CA 54.893 54.893 56.394 -1.501 RESID 63 (S): CB 64.901 64.901 65.358 -0.457 RESID 63 (S): H 9.117 9.117 8.600 0.517 RESID 64 (G): N 111.783 111.783 111.361 0.422 RESID 64 (G): C 173.058 173.058 171.814 1.244 RESID 64 (G): CA 45.547 45.547 45.107 0.440 RESID 64 (G): H 8.723 8.723 8.477 0.246 RESID 74 (G): C 173.703 173.703 175.798 -2.095 RESID 74 (G): CA 45.507 45.507 45.514 -0.007 RESID 75 (Q): N 116.093 116.093 119.127 -3.034 RESID 75 (Q): HA 4.229 4.229 4.345 -0.116 RESID 75 (Q): C 177.319 177.319 176.466 0.853 RESID 75 (Q): CA 56.016 56.016 56.994 -0.978 RESID 75 (Q): CB 29.310 29.310 30.297 -0.987 RESID 75 (Q): H 7.598 7.598 8.068 -0.470 RESID 76 (L): N 117.894 117.894 116.752 1.142 RESID 76 (L): HA 4.373 4.373 4.727 -0.354 RESID 76 (L): C 175.639 175.639 174.701 0.938 RESID 76 (L): CA 54.578 54.578 54.492 0.085 RESID 76 (L): CB 41.720 41.720 41.232 0.488 RESID 76 (L): H 7.285 7.285 8.118 -0.833 RESID 77 (K): N 122.287 122.287 120.851 1.436 RESID 77 (K): HA 4.545 4.545 4.374 0.171 RESID 77 (K): C 175.553 175.553 176.001 -0.448 RESID 77 (K): CA 53.336 53.336 56.700 -3.364 RESID 77 (K): CB 36.380 36.380 34.538 1.842 RESID 77 (K): H 9.513 9.513 7.820 1.693 RESID 78 (E): N 118.949 118.949 122.226 -3.277 RESID 78 (E): HA 3.523 3.523 4.320 -0.797 RESID 78 (E): C 177.053 177.053 177.039 0.014 RESID 78 (E): CA 59.205 59.205 59.081 0.124 RESID 78 (E): CB 28.284 28.284 29.634 -1.351 RESID 78 (E): H 8.900 8.900 9.071 -0.171 RESID 79 (K): N 114.843 114.843 114.588 0.255 RESID 79 (K): HA 3.751 3.751 4.369 -0.618 RESID 79 (K): C 176.434 176.434 176.763 -0.329 RESID 79 (K): CA 59.231 59.231 56.322 2.909 RESID 79 (K): CB 29.657 29.657 31.761 -2.104 RESID 79 (K): H 8.909 8.909 8.000 0.909 RESID 80 (D): N 119.664 119.664 121.782 -2.118 RESID 80 (D): HA 4.946 4.946 4.656 0.290 RESID 80 (D): C 175.886 175.886 174.645 1.241 RESID 80 (D): CA 55.661 55.661 55.355 0.306 RESID 80 (D): CB 41.782 41.782 42.235 -0.453 RESID 80 (D): H 8.052 8.052 7.672 0.380 RESID 81 (T): N 111.597 111.597 114.509 -2.912 RESID 81 (T): HA 5.321 5.321 4.962 0.359 RESID 81 (T): C 174.221 174.221 173.804 0.417 RESID 81 (T): CA 61.103 61.103 61.237 -0.134 RESID 81 (T): CB 71.264 71.264 71.084 0.180 RESID 81 (T): H 8.083 8.083 8.319 -0.236 RESID 82 (L): N 120.358 120.358 126.839 -6.481 RESID 82 (L): HA 4.836 4.836 4.785 0.051 RESID 82 (L): C 174.850 174.850 175.874 -1.024 RESID 82 (L): CA 53.721 53.721 54.160 -0.438 RESID 82 (L): CB 45.655 45.655 43.195 2.460 RESID 82 (L): H 8.684 8.684 8.832 -0.148 RESID 83 (V): N 121.834 121.834 123.948 -2.114 RESID 83 (V): HA 5.269 5.269 5.352 -0.083 RESID 83 (V): C 174.766 174.766 175.154 -0.388 RESID 83 (V): CA 61.157 61.157 61.149 0.008 RESID 83 (V): CB 34.923 34.923 33.433 1.490 RESID 83 (V): H 8.670 8.670 9.289 -0.619 RESID 84 (L): N 129.811 129.811 129.412 0.399 RESID 84 (L): HA 5.647 5.647 5.424 0.223 RESID 84 (L): C 175.644 175.644 176.267 -0.623 RESID 84 (L): CA 53.160 53.160 53.080 0.080 RESID 84 (L): CB 46.815 46.815 44.001 2.814 RESID 84 (L): H 10.025 10.025 9.417 0.608 RESID 85 (E): N 125.273 125.273 123.681 1.592 RESID 85 (E): HA 5.293 5.293 5.509 -0.216 RESID 85 (E): C 175.910 175.910 175.546 0.364 RESID 85 (E): CA 54.716 54.716 55.128 -0.412 RESID 85 (E): CB 30.904 30.904 31.784 -0.880 RESID 85 (E): H 9.117 9.117 9.032 0.085 RESID 86 (Y): N 125.299 125.299 126.662 -1.363 RESID 86 (Y): HA 4.825 4.825 4.785 0.040 RESID 86 (Y): C 174.077 174.077 174.624 -0.547 RESID 86 (Y): CA 57.516 57.516 57.489 0.027 RESID 86 (Y): CB 41.720 41.720 42.733 -1.013 RESID 86 (Y): H 9.056 9.056 9.506 -0.450 RESID 87 (D): N 131.006 131.006 129.973 1.033 RESID 87 (D): HA 3.921 3.921 4.085 -0.164 RESID 87 (D): C 171.773 171.773 175.344 -3.571 RESID 87 (D): CA 54.613 54.613 55.125 -0.512 RESID 87 (D): CB 39.659 39.659 40.132 -0.473 RESID 87 (D): H 9.071 9.071 8.976 0.095 RESID 88 (N): N 109.843 109.843 111.621 -1.778 RESID 88 (N): HA 4.159 4.159 4.363 -0.204 RESID 88 (N): C 173.995 173.995 174.249 -0.254 RESID 88 (N): CA 54.528 54.528 54.922 -0.395 RESID 88 (N): CB 37.383 37.383 37.863 -0.480 RESID 88 (N): H 8.613 8.613 8.780 -0.167 RESID 89 (K): N 119.021 119.021 119.487 -0.466 RESID 89 (K): HA 4.714 4.714 4.895 -0.181 RESID 89 (K): C 174.644 174.644 175.528 -0.884 RESID 89 (K): CA 55.133 55.133 55.407 -0.274 RESID 89 (K): CB 36.460 36.460 35.157 1.304 RESID 89 (K): H 7.903 7.903 8.171 -0.268 RESID 90 (T): N 117.141 117.141 119.650 -2.509 RESID 90 (T): HA 4.819 4.819 5.298 -0.479 RESID 90 (T): C 172.823 172.823 173.892 -1.069 RESID 90 (T): CA 61.745 61.745 62.131 -0.386 RESID 90 (T): CB 69.709 69.709 70.058 -0.349 RESID 90 (T): H 8.451 8.451 8.442 0.009 RESID 91 (Y): N 127.333 127.333 127.433 -0.100 RESID 91 (Y): HA 4.620 4.620 4.780 -0.160 RESID 91 (Y): C 174.313 174.313 175.766 -1.453 RESID 91 (Y): CA 56.764 56.764 56.971 -0.207 RESID 91 (Y): CB 41.054 41.054 40.625 0.429 RESID 91 (Y): H 9.552 9.552 9.910 -0.358 RESID 92 (T): N 117.709 117.709 119.856 -2.147 RESID 92 (T): HA 4.941 4.941 4.703 0.238 RESID 92 (T): C 172.464 172.464 173.409 -0.945 RESID 92 (T): CA 61.320 61.320 61.833 -0.513 RESID 92 (T): CB 69.546 69.546 69.099 0.447 RESID 92 (T): H 8.705 8.705 8.982 -0.277 RESID 93 (Y): N 122.946 122.946 126.729 -3.783 RESID 93 (Y): HA 5.431 5.431 5.386 0.045 RESID 93 (Y): C 174.846 174.846 175.042 -0.196 RESID 93 (Y): CA 55.804 55.804 56.744 -0.940 RESID 93 (Y): CB 42.627 42.627 42.110 0.517 RESID 93 (Y): H 9.381 9.381 9.604 -0.223 RESID 94 (E): N 121.240 121.240 121.309 -0.069 RESID 94 (E): HA 4.901 4.901 5.011 -0.110 RESID 94 (E): C 177.060 177.060 175.561 1.499 RESID 94 (E): CA 54.073 54.073 53.962 0.111 RESID 94 (E): CB 33.787 33.787 34.299 -0.512 RESID 94 (E): H 9.100 9.100 9.299 -0.199 RESID 95 (I): N 128.525 128.525 126.328 2.197 RESID 95 (I): HA 3.737 3.737 4.139 -0.402 RESID 95 (I): C 176.261 176.261 176.682 -0.421 RESID 95 (I): CA 64.664 64.664 62.581 2.083 RESID 95 (I): CB 37.472 37.472 36.040 1.432 RESID 95 (I): H 9.293 9.293 8.390 0.903 RESID 96 (Q): N 127.221 127.221 128.711 -1.490 RESID 96 (Q): HA 4.831 4.831 4.505 0.326 RESID 96 (Q): C 174.674 174.674 176.286 -1.612 RESID 96 (Q): CA 54.632 54.632 56.547 -1.915 RESID 96 (Q): CB 31.165 31.165 30.653 0.512 RESID 96 (Q): H 10.106 10.106 8.551 1.555 RESID 97 (K): N 120.717 120.717 119.021 1.696 RESID 97 (K): HA 4.658 4.658 4.645 0.013 RESID 97 (K): C 173.200 173.200 174.074 -0.874 RESID 97 (K): CA 56.528 56.528 56.648 -0.120 RESID 97 (K): CB 36.462 36.462 35.133 1.329 RESID 97 (K): H 7.958 7.958 7.556 0.402 RESID 98 (I): N 125.089 125.089 125.005 0.084 RESID 98 (I): HA 5.221 5.221 4.700 0.521 RESID 98 (I): C 175.821 175.821 175.373 0.448 RESID 98 (I): CA 60.078 60.078 60.160 -0.082 RESID 98 (I): CB 42.082 42.082 40.104 1.978 RESID 98 (I): H 8.458 8.458 8.588 -0.130 RESID 99 (W): N 129.003 129.003 126.365 2.638 RESID 99 (W): HA 4.661 4.661 4.911 -0.250 RESID 99 (W): C 170.353 170.353 172.748 -2.395 RESID 99 (W): CA 56.388 56.388 55.885 0.503 RESID 99 (W): CB 31.158 31.158 30.198 0.960 RESID 99 (W): H 9.291 9.291 7.971 1.320 RESID 100 (I): N 117.739 117.739 120.038 -2.299 RESID 100 (I): HA 4.616 4.616 4.837 -0.221 RESID 100 (I): C 176.258 176.258 175.386 0.872 RESID 100 (I): CA 58.973 58.973 60.148 -1.175 RESID 100 (I): CB 40.734 40.734 40.548 0.186 RESID 100 (I): H 7.778 7.778 8.312 -0.534 RESID 101 (T): N 120.676 120.676 120.830 -0.154 RESID 101 (T): HA 4.755 4.755 4.758 -0.003 RESID 101 (T): C 172.069 172.069 172.978 -0.909 RESID 101 (T): CA 57.557 57.557 59.136 -1.579 RESID 101 (T): CB 70.656 70.656 70.728 -0.072 RESID 101 (T): H 8.587 8.587 8.669 -0.082 RESID 102 (H): N 119.885 119.885 119.919 -0.034 RESID 102 (H): HA 5.401 5.401 4.594 0.807 RESID 102 (H): C 176.781 176.781 176.940 -0.159 RESID 102 (H): CA 54.482 54.482 57.415 -2.933 RESID 102 (H): CB 31.240 31.240 30.646 0.594 RESID 102 (H): H 8.194 8.194 8.761 -0.567 RESID 103 (A): N 121.632 121.632 125.938 -4.306 RESID 103 (A): HA 3.710 3.710 4.014 -0.304 RESID 103 (A): C 177.587 177.587 178.244 -0.657 RESID 103 (A): CA 54.899 54.899 54.889 0.010 RESID 103 (A): CB 17.981 17.981 18.952 -0.971 RESID 103 (A): H 8.405 8.405 9.089 -0.684 RESID 104 (D): N 114.513 114.513 116.757 -2.244 RESID 104 (D): HA 4.603 4.603 4.630 -0.027 RESID 104 (D): C 175.283 175.283 175.163 0.120 RESID 104 (D): CA 53.070 53.070 53.803 -0.733 RESID 104 (D): CB 40.034 40.034 40.538 -0.505 RESID 104 (D): H 8.314 8.314 8.374 -0.060 RESID 105 (D): N 119.184 119.184 121.327 -2.143 RESID 105 (D): HA 4.170 4.170 4.626 -0.456 RESID 105 (D): C 177.674 177.674 177.101 0.573 RESID 105 (D): CA 54.268 54.268 54.443 -0.175 RESID 105 (D): CB 39.846 39.846 41.128 -1.282 RESID 105 (D): H 7.043 7.043 7.643 -0.600 RESID 106 (R): N 127.998 127.998 127.133 0.865 RESID 106 (R): HA 4.368 4.368 4.036 0.332 RESID 106 (R): C 177.709 177.709 177.629 0.080 RESID 106 (R): CA 55.888 55.888 59.250 -3.362 RESID 106 (R): CB 29.264 29.264 29.674 -0.410 RESID 106 (R): H 8.921 8.921 7.918 1.003 RESID 107 (T): N 111.880 111.880 111.697 0.183 RESID 107 (T): HA 4.139 4.139 4.002 0.137 RESID 107 (T): C 173.548 173.548 175.852 -2.304 RESID 107 (T): CA 62.350 62.350 65.054 -2.704 RESID 107 (T): CB 68.935 68.935 68.192 0.743 RESID 107 (T): H 8.857 8.857 8.151 0.706 RESID 108 (V): N 118.971 118.971 110.913 8.058 RESID 108 (V): HA 3.942 3.942 4.416 -0.474 RESID 108 (V): C 176.853 176.853 175.941 0.912 RESID 108 (V): CA 63.878 63.878 63.026 0.852 RESID 108 (V): CB 32.470 32.470 32.768 -0.298 RESID 108 (V): H 6.811 6.811 7.485 -0.674 RESID 109 (I): N 120.334 120.334 120.155 0.179 RESID 109 (I): HA 3.438 3.438 4.204 -0.766 RESID 109 (I): C 173.191 173.191 175.972 -2.781 RESID 109 (I): CA 60.963 60.963 60.862 0.101 RESID 109 (I): CB 33.933 33.933 36.023 -2.090 RESID 109 (I): H 8.053 8.053 8.233 -0.180 RESID 110 (I): N 118.981 118.981 117.867 1.114 RESID 110 (I): HA 4.542 4.542 4.369 0.173 RESID 110 (I): C 174.405 174.405 174.372 0.033 RESID 110 (I): CA 57.932 57.932 58.879 -0.947 RESID 110 (I): CB 42.146 42.146 38.656 3.490 RESID 110 (I): H 6.877 6.877 7.635 -0.758 RESID 111 (K): N 123.307 123.307 120.064 3.243 RESID 111 (K): HA 4.609 4.609 5.088 -0.479 RESID 111 (K): C 176.528 176.528 176.202 0.326 RESID 111 (K): CA 56.695 56.695 55.015 1.680 RESID 111 (K): CB 33.092 33.092 34.260 -1.168 RESID 111 (K): H 8.492 8.492 8.129 0.363 RESID 112 (K): N 121.425 121.425 124.653 -3.228 RESID 112 (K): HA 4.706 4.706 4.587 0.119 RESID 112 (K): C 175.996 175.996 176.040 -0.044 RESID 112 (K): CA 53.271 53.271 55.275 -2.004 RESID 112 (K): CB 36.089 36.089 35.069 1.020 RESID 112 (K): H 8.351 8.351 8.623 -0.272 RESID 113 (E): N 119.533 119.533 120.687 -1.154 RESID 113 (E): HA 4.372 4.372 4.251 0.121 RESID 113 (E): C 174.477 174.477 175.598 -1.121 RESID 113 (E): CA 55.175 55.175 56.888 -1.713 RESID 113 (E): CB 29.097 29.097 30.236 -1.139 RESID 113 (E): H 8.815 8.815 8.794 0.021 RESID 114 (E): N 117.843 117.843 117.765 0.078 RESID 114 (E): HA 4.701 4.701 4.646 0.055 RESID 114 (E): C 172.378 172.378 174.056 -1.678 RESID 114 (E): CA 52.633 52.633 52.989 -0.356 RESID 114 (E): CB 30.487 30.487 29.642 0.845 RESID 114 (E): H 7.426 7.426 7.624 -0.198 RESID 115 (P): HA 4.725 4.725 5.009 -0.284 RESID 115 (P): CA 62.352 62.352 63.002 -0.650 RESID 115 (P): CB 30.706 30.706 31.317 -0.612 RESID 116 (I): N 130.464 130.464 123.903 6.561 RESID 116 (I): HA 4.785 4.785 4.934 -0.149 RESID 116 (I): C 172.992 172.992 174.526 -1.534 RESID 116 (I): CA 56.976 56.976 58.664 -1.688 RESID 116 (I): CB 41.420 41.420 41.200 0.220 RESID 116 (I): H 7.830 7.830 8.292 -0.462 RESID 117 (L): N 128.504 128.504 129.530 -1.026 RESID 117 (L): HA 5.307 5.307 5.243 0.064 RESID 117 (L): C 174.488 174.488 175.364 -0.876 RESID 117 (L): CA 52.062 52.062 53.173 -1.111 RESID 117 (L): CB 45.447 45.447 44.457 0.990 RESID 117 (L): H 8.838 8.838 8.860 -0.022 RESID 118 (T): N 125.436 125.436 123.562 1.874 RESID 118 (T): HA 5.417 5.417 4.811 0.606 RESID 118 (T): C 173.169 173.169 172.813 0.356 RESID 118 (T): CA 60.596 60.596 62.025 -1.429 RESID 118 (T): CB 68.558 68.558 69.734 -1.176 RESID 118 (T): H 8.938 8.938 9.226 -0.288 RESID 119 (L): N 128.310 128.310 131.020 -2.710 RESID 119 (L): HA 5.103 5.103 4.956 0.147 RESID 119 (L): C 174.404 174.404 175.086 -0.682 RESID 119 (L): CA 52.439 52.439 53.300 -0.861 RESID 119 (L): CB 44.373 44.373 44.309 0.064 RESID 119 (L): H 9.280 9.280 9.057 0.223 RESID 120 (T): N 117.635 117.635 120.881 -3.246 RESID 120 (T): HA 5.590 5.590 5.577 0.013 RESID 120 (T): C 172.735 172.735 174.229 -1.494 RESID 120 (T): CA 57.360 57.360 60.033 -2.673 RESID 120 (T): CB 70.136 70.136 70.605 -0.469 RESID 120 (T): H 8.640 8.640 9.284 -0.644 RESID 121 (T): N 116.149 116.149 117.512 -1.363 RESID 121 (T): HA 4.766 4.766 5.559 -0.793 RESID 121 (T): C 174.145 174.145 173.832 0.313 RESID 121 (T): CA 59.550 59.550 60.322 -0.772 RESID 121 (T): CB 71.701 71.701 72.612 -0.911 RESID 121 (T): H 8.374 8.374 9.036 -0.662 RESID 123 (Y): N 121.847 121.847 118.070 3.777 RESID 123 (Y): H 7.461 7.461 8.551 -1.090 RESID 125 (F): N 120.754 120.754 115.849 4.905 RESID 125 (F): HA 4.420 4.420 4.305 0.115 RESID 125 (F): C 176.083 176.083 175.909 0.174 RESID 125 (F): CA 58.918 58.918 60.427 -1.509 RESID 125 (F): CB 38.624 38.624 37.683 0.941 RESID 125 (F): H 7.334 7.334 8.169 -0.835 RESID 126 (D): N 114.938 114.938 117.081 -2.143 RESID 126 (D): HA 4.548 4.548 3.707 0.842 RESID 126 (D): C 175.285 175.285 175.836 -0.551 RESID 126 (D): CA 51.974 51.974 56.351 -4.377 RESID 126 (D): CB 39.454 39.454 40.469 -1.015 RESID 126 (D): H 8.179 8.179 7.624 0.555 RESID 127 (Y): N 121.170 121.170 119.374 1.796 RESID 127 (Y): HA 3.947 3.947 4.524 -0.577 RESID 127 (Y): C 175.022 175.022 174.309 0.713 RESID 127 (Y): CA 58.734 58.734 56.767 1.967 RESID 127 (Y): CB 39.330 39.330 39.824 -0.494 RESID 127 (Y): H 7.196 7.196 7.382 -0.186 RESID 128 (I): N 127.293 127.293 127.405 -0.112 RESID 128 (I): HA 4.081 4.081 3.552 0.529 RESID 128 (I): C 174.579 174.579 175.728 -1.149 RESID 128 (I): CA 60.165 60.165 62.416 -2.251 RESID 128 (I): CB 37.120 37.120 35.599 1.521 RESID 128 (I): H 7.634 7.634 8.257 -0.623 RESID 129 (G): N 114.862 114.862 115.076 -0.214 RESID 129 (G): C 172.992 172.992 173.016 -0.024 RESID 129 (G): CA 43.458 43.458 44.385 -0.926 RESID 129 (G): H 8.150 8.150 7.954 0.196 RESID 130 (D): N 122.165 122.165 123.269 -1.104 RESID 130 (D): HA 4.639 4.639 4.737 -0.098 RESID 130 (D): C 174.579 174.579 175.654 -1.075 RESID 130 (D): CA 53.344 53.344 53.735 -0.391 RESID 130 (D): CB 39.979 39.979 40.445 -0.466 RESID 130 (D): H 8.541 8.541 8.480 0.061 RESID 131 (A): N 129.087 129.087 127.437 1.650 RESID 131 (A): HA 3.673 3.673 3.546 0.127 RESID 131 (A): C 176.791 176.791 176.225 0.566 RESID 131 (A): CA 50.186 50.186 50.918 -0.732 RESID 131 (A): CB 17.692 17.692 18.107 -0.415 RESID 131 (A): H 8.280 8.280 8.269 0.011 RESID 133 (D): N 117.477 117.477 114.200 3.277 RESID 133 (D): HA 5.512 5.512 4.630 0.882 RESID 133 (D): C 175.988 175.988 174.878 1.110 RESID 133 (D): CA 53.067 53.067 51.787 1.280 RESID 133 (D): CB 45.102 45.102 43.062 2.040 RESID 133 (D): H 7.355 7.355 7.687 -0.332 RESID 134 (R): N 120.986 120.986 119.416 1.570 RESID 134 (R): HA 4.871 4.871 4.623 0.248 RESID 134 (R): C 172.288 172.288 174.482 -2.194 RESID 134 (R): CA 53.958 53.958 54.780 -0.822 RESID 134 (R): CB 33.787 33.787 33.822 -0.035 RESID 134 (R): H 9.308 9.308 8.829 0.479 RESID 135 (Y): N 127.342 127.342 127.061 0.281 RESID 135 (Y): HA 4.037 4.037 4.521 -0.484 RESID 135 (Y): C 173.811 173.811 173.924 -0.113 RESID 135 (Y): CA 57.419 57.419 58.801 -1.382 RESID 135 (Y): CB 40.515 40.515 40.060 0.455 RESID 135 (Y): H 8.867 8.867 8.262 0.605 RESID 136 (I): N 128.458 128.458 127.857 0.601 RESID 136 (I): HA 4.133 4.133 4.901 -0.768 RESID 136 (I): C 173.610 173.610 173.916 -0.306 RESID 136 (I): CA 58.968 58.968 59.480 -0.512 RESID 136 (I): CB 40.998 40.998 41.541 -0.543 RESID 136 (I): H 8.569 8.569 7.933 0.636 RESID 137 (I): N 123.623 123.623 127.299 -3.676 RESID 137 (I): HA 4.330 4.330 4.251 0.079 RESID 137 (I): C 173.524 173.524 174.451 -0.927 RESID 137 (I): CA 59.873 59.873 58.526 1.347 RESID 137 (I): CB 40.767 40.767 36.861 3.906 RESID 137 (I): H 8.263 8.263 8.998 -0.735 RESID 138 (E): N 127.009 127.009 128.863 -1.854 RESID 138 (E): HA 5.219 5.219 5.032 0.187 RESID 138 (E): C 175.383 175.383 174.916 0.467 RESID 138 (E): CA 54.895 54.895 54.764 0.131 RESID 138 (E): CB 33.904 33.904 32.605 1.299 RESID 138 (E): H 9.166 9.166 8.052 1.114 RESID 139 (A): N 132.785 132.785 127.722 5.063 RESID 139 (A): HA 5.231 5.231 5.263 -0.032 RESID 139 (A): C 173.789 173.789 174.958 -1.169 RESID 139 (A): CA 50.197 50.197 51.019 -0.822 RESID 139 (A): CB 24.262 24.262 23.460 0.802 RESID 139 (A): H 10.313 10.313 8.622 1.691 RESID 140 (K): N 120.672 120.672 121.861 -1.189 RESID 140 (K): HA 5.062 5.062 5.192 -0.130 RESID 140 (K): C 175.807 175.807 175.253 0.554 RESID 140 (K): CA 54.250 54.250 53.987 0.263 RESID 140 (K): CB 34.937 34.937 36.887 -1.950 RESID 140 (K): H 8.507 8.507 8.472 0.035 RESID 141 (L): N 126.557 126.557 127.399 -0.842 RESID 141 (L): HA 4.107 4.107 4.193 -0.086 RESID 141 (L): C 177.236 177.236 177.028 0.208 RESID 141 (L): CA 56.169 56.169 55.454 0.715 RESID 141 (L): CB 42.408 42.408 42.111 0.297 RESID 141 (L): H 7.560 7.560 8.362 -0.802 RESID 142 (T): N 119.454 119.454 120.541 -1.087 RESID 142 (T): HA 4.522 4.522 4.374 0.148 RESID 142 (T): C 175.187 175.187 174.860 0.327 RESID 142 (T): CA 60.915 60.915 61.985 -1.070 RESID 142 (T): CB 69.490 69.490 69.802 -0.312 RESID 142 (T): H 9.562 9.562 8.997 0.565 RESID 143 (G): N 109.946 109.946 109.026 0.920 RESID 143 (G): C 170.713 170.713 171.870 -1.157 RESID 143 (G): CA 45.254 45.254 44.114 1.140 RESID 143 (G): H 7.513 7.513 7.482 0.031 RESID 144 (S): N 112.778 112.778 113.269 -0.491 RESID 144 (S): HA 5.059 5.059 5.015 0.044 RESID 144 (S): C 173.178 173.178 172.360 0.818 RESID 144 (S): CA 56.393 56.393 56.642 -0.249 RESID 144 (S): CB 65.587 65.587 66.216 -0.629 RESID 144 (S): H 7.877 7.877 7.938 -0.061 RESID 145 (Y): N 119.351 119.351 120.121 -0.770 RESID 145 (Y): HA 4.755 4.755 4.678 0.077 RESID 145 (Y): C 174.580 174.580 174.499 0.081 RESID 145 (Y): CA 56.413 56.413 56.539 -0.127 RESID 145 (Y): CB 40.096 40.096 43.207 -3.111 RESID 145 (Y): H 8.374 8.374 8.760 -0.386 RESID 146 (S): N 117.533 117.533 116.106 1.427 RESID 146 (S): HA 4.564 4.564 4.617 -0.053 RESID 146 (S): CA 58.000 58.000 57.389 0.611 RESID 146 (S): CB 63.905 63.905 65.399 -1.494 RESID 146 (S): H 8.502 8.502 8.573 -0.071 N HA C CA CB H RESID 8 (T): 1.798 0.230 -0.924 -2.072 1.510 0.094 RESID 9 (E): 2.183 0.207 0.014 -3.104 1.000 -0.349 RESID 10 (H): -1.234 -0.246 -0.689 -1.058 -0.942 -0.960 RESID 11 (K): -0.891 0.172 -0.017 -1.808 0.262 0.512 RESID 12 (E): -1.912 -0.180 1.258 1.129 0.035 0.288 RESID 13 (G): -0.408 ----- 0.770 0.061 ----- 0.819 RESID 14 (E): 1.936 -0.364 0.346 1.959 -1.106 0.432 RESID 15 (K): -2.426 0.416 0.635 -0.377 0.905 -0.125 RESID 16 (V): -2.252 0.403 -0.669 -1.951 2.154 1.074 RESID 17 (A): 1.368 -0.152 -0.214 1.081 0.330 0.472 RESID 18 (M): -3.840 0.255 0.301 -0.784 -1.836 -0.203 RESID 19 (L): -1.357 0.175 -0.690 -0.936 0.277 0.265 RESID 20 (N): 0.719 0.023 0.766 -0.800 -1.312 0.577 RESID 21 (I): -0.434 -0.109 -0.246 0.313 -2.047 -0.618 RESID 22 (P): ----- -0.178 ----- 0.337 -0.071 ----- RESID 23 (K): -2.605 -0.206 0.079 0.107 1.230 0.810 RESID 24 (L): -5.940 -0.160 -0.628 -1.162 1.280 -1.016 RESID 25 (K): -2.698 -0.175 -0.236 -0.761 -0.875 0.352 RESID 26 (K): -2.268 0.072 0.341 -1.082 1.023 -1.750 RESID 27 (K): 1.875 0.323 0.916 -0.914 -0.242 0.287 RESID 28 (F): 0.071 0.053 0.795 -0.525 -0.653 0.127 RESID 29 (S): 3.704 0.268 -1.403 1.719 0.980 0.242 RESID 30 (I): -6.756 0.748 0.507 -2.215 -0.301 -0.180 RESID 31 (Y): 1.333 0.365 -0.965 -0.450 0.277 0.831 RESID 32 (W): -2.105 0.142 -0.800 -1.798 -0.773 0.326 RESID 33 (G): 7.013 ----- 0.021 0.260 ----- 0.090 RESID 34 (A): -5.447 -0.086 0.127 -1.394 -1.606 -0.176 RESID 35 (D): -7.181 -0.300 -0.686 -0.863 -0.170 -0.544 RESID 36 (D): -2.830 -0.124 0.134 -0.883 -0.955 -0.249 RESID 37 (A): -2.723 -0.150 2.210 0.600 -0.569 -0.040 RESID 38 (T): ----- -0.329 ----- 5.532 3.587 -0.021 RESID 42 (G): -2.824 ----- ----- 0.968 ----- ----- RESID 43 (V): 2.401 -0.822 -0.668 1.720 0.131 0.581 RESID 44 (G): 0.928 ----- 0.734 -1.279 ----- 0.906 RESID 45 (M): 4.787 -0.474 -0.842 -0.401 -1.208 -0.008 RESID 46 (F): -0.037 -0.629 1.011 0.570 0.584 0.320 RESID 47 (V): 2.719 -0.215 0.591 1.361 -0.872 0.727 RESID 48 (S): -2.920 0.149 -0.775 0.421 1.080 -0.633 RESID 49 (D): -3.600 0.020 -1.631 -0.359 -0.529 -0.061 RESID 50 (V): -0.496 -0.081 -0.785 -1.401 -0.692 0.580 RESID 51 (T): -2.329 0.449 0.367 -1.813 1.131 -0.391 RESID 52 (T): -8.459 0.133 3.850 -0.982 0.781 -0.134 RESID 53 (T): -1.851 -0.412 2.558 2.445 -2.699 0.575 RESID 54 (P): ----- -0.392 ----- 2.038 -0.378 ----- RESID 55 (S): -11.149 0.174 2.764 0.875 -0.972 -0.804 RESID 56 (G): 0.693 ----- 1.671 0.172 ----- 0.203 RESID 57 (G): -4.718 ----- -0.538 0.944 ----- -1.156 RESID 58 (G): -0.708 ----- 0.131 -0.886 ----- -0.339 RESID 59 (H): 6.010 0.224 0.693 -2.249 -0.134 0.650 RESID 60 (T): 2.700 -0.094 -1.342 -0.614 -0.371 0.566 RESID 61 (V): -1.799 -0.120 -0.657 -1.674 -0.532 -0.259 RESID 62 (L): -1.850 0.276 0.201 -2.209 -1.458 -0.131 RESID 63 (S): -0.332 -0.451 0.987 -1.501 -0.457 0.517 RESID 64 (G): 0.422 ----- 1.244 0.440 ----- 0.246 RESID 74 (G): ----- ----- -2.095 -0.007 ----- ----- RESID 75 (Q): -3.034 -0.116 0.853 -0.978 -0.987 -0.470 RESID 76 (L): 1.142 -0.354 0.938 0.085 0.488 -0.833 RESID 77 (K): 1.436 0.171 -0.448 -3.364 1.842 1.693 RESID 78 (E): -3.277 -0.797 0.014 0.124 -1.351 -0.171 RESID 79 (K): 0.255 -0.618 -0.329 2.909 -2.104 0.909 RESID 80 (D): -2.118 0.290 1.241 0.306 -0.453 0.380 RESID 81 (T): -2.912 0.359 0.417 -0.134 0.180 -0.236 RESID 82 (L): -6.481 0.051 -1.024 -0.438 2.460 -0.148 RESID 83 (V): -2.114 -0.083 -0.388 0.008 1.490 -0.619 RESID 84 (L): 0.399 0.223 -0.623 0.080 2.814 0.608 RESID 85 (E): 1.592 -0.216 0.364 -0.412 -0.880 0.085 RESID 86 (Y): -1.363 0.040 -0.547 0.027 -1.013 -0.450 RESID 87 (D): 1.033 -0.164 -3.571 -0.512 -0.473 0.095 RESID 88 (N): -1.778 -0.204 -0.254 -0.395 -0.480 -0.167 RESID 89 (K): -0.466 -0.181 -0.884 -0.274 1.304 -0.268 RESID 90 (T): -2.509 -0.479 -1.069 -0.386 -0.349 0.009 RESID 91 (Y): -0.100 -0.160 -1.453 -0.207 0.429 -0.358 RESID 92 (T): -2.147 0.238 -0.945 -0.513 0.447 -0.277 RESID 93 (Y): -3.783 0.045 -0.196 -0.940 0.517 -0.223 RESID 94 (E): -0.069 -0.110 1.499 0.111 -0.512 -0.199 RESID 95 (I): 2.197 -0.402 -0.421 2.083 1.432 0.903 RESID 96 (Q): -1.490 0.326 -1.612 -1.915 0.512 1.555 RESID 97 (K): 1.696 0.013 -0.874 -0.120 1.329 0.402 RESID 98 (I): 0.084 0.521 0.448 -0.082 1.978 -0.130 RESID 99 (W): 2.638 -0.250 -2.395 0.503 0.960 1.320 RESID 100 (I): -2.299 -0.221 0.872 -1.175 0.186 -0.534 RESID 101 (T): -0.154 -0.003 -0.909 -1.579 -0.072 -0.082 RESID 102 (H): -0.034 0.807 -0.159 -2.933 0.594 -0.567 RESID 103 (A): -4.306 -0.304 -0.657 0.010 -0.971 -0.684 RESID 104 (D): -2.244 -0.027 0.120 -0.733 -0.505 -0.060 RESID 105 (D): -2.143 -0.456 0.573 -0.175 -1.282 -0.600 RESID 106 (R): 0.865 0.332 0.080 -3.362 -0.410 1.003 RESID 107 (T): 0.183 0.137 -2.304 -2.704 0.743 0.706 RESID 108 (V): 8.058 -0.474 0.912 0.852 -0.298 -0.674 RESID 109 (I): 0.179 -0.766 -2.781 0.101 -2.090 -0.180 RESID 110 (I): 1.114 0.173 0.033 -0.947 3.490 -0.758 RESID 111 (K): 3.243 -0.479 0.326 1.680 -1.168 0.363 RESID 112 (K): -3.228 0.119 -0.044 -2.004 1.020 -0.272 RESID 113 (E): -1.154 0.121 -1.121 -1.713 -1.139 0.021 RESID 114 (E): 0.078 0.055 -1.678 -0.356 0.845 -0.198 RESID 115 (P): ----- -0.284 ----- -0.650 -0.612 ----- RESID 116 (I): 6.561 -0.149 -1.534 -1.688 0.220 -0.462 RESID 117 (L): -1.026 0.064 -0.876 -1.111 0.990 -0.022 RESID 118 (T): 1.874 0.606 0.356 -1.429 -1.176 -0.288 RESID 119 (L): -2.710 0.147 -0.682 -0.861 0.064 0.223 RESID 120 (T): -3.246 0.013 -1.494 -2.673 -0.469 -0.644 RESID 121 (T): -1.363 -0.793 0.313 -0.772 -0.911 -0.662 RESID 123 (Y): 3.777 ----- ----- ----- ----- -1.090 RESID 125 (F): 4.905 0.115 0.174 -1.509 0.941 -0.835 RESID 126 (D): -2.143 0.842 -0.551 -4.377 -1.015 0.555 RESID 127 (Y): 1.796 -0.577 0.713 1.967 -0.494 -0.186 RESID 128 (I): -0.112 0.529 -1.149 -2.251 1.521 -0.623 RESID 129 (G): -0.214 ----- -0.024 -0.926 ----- 0.196 RESID 130 (D): -1.104 -0.098 -1.075 -0.391 -0.466 0.061 RESID 131 (A): 1.650 0.127 0.566 -0.732 -0.415 0.011 RESID 133 (D): 3.277 0.882 1.110 1.280 2.040 -0.332 RESID 134 (R): 1.570 0.248 -2.194 -0.822 -0.035 0.479 RESID 135 (Y): 0.281 -0.484 -0.113 -1.382 0.455 0.605 RESID 136 (I): 0.601 -0.768 -0.306 -0.512 -0.543 0.636 RESID 137 (I): -3.676 0.079 -0.927 1.347 3.906 -0.735 RESID 138 (E): -1.854 0.187 0.467 0.131 1.299 1.114 RESID 139 (A): 5.063 -0.032 -1.169 -0.822 0.802 1.691 RESID 140 (K): -1.189 -0.130 0.554 0.263 -1.950 0.035 RESID 141 (L): -0.842 -0.086 0.208 0.715 0.297 -0.802 RESID 142 (T): -1.087 0.148 0.327 -1.070 -0.312 0.565 RESID 143 (G): 0.920 ----- -1.157 1.140 ----- 0.031 RESID 144 (S): -0.491 0.044 0.818 -0.249 -0.629 -0.061 RESID 145 (Y): -0.770 0.077 0.081 -0.127 -3.111 -0.386 RESID 146 (S): 1.427 -0.053 ----- 0.611 -1.494 -0.071 DATA CS_STAT_INFO N RMS: 3.035 ppm Count: 120 Average Difference: 0.537 +/- 3.000 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 134 Average Difference: 0.037 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 1.102 ppm Count: 117 Average Difference: 0.146 +/- 1.097 ppm DATA CS_STAT_INFO CA RMS: 1.435 ppm Count: 124 Average Difference: 0.418 +/- 1.379 ppm DATA CS_STAT_INFO CB RMS: 1.247 ppm Count: 113 Average Difference: -0.014 +/- 1.252 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 120 Average Difference: -0.025 +/- 0.604 ppm