For BMRB entry 25451: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 5 (S): HA 4.492 4.492 4.753 -0.261 RESID 5 (S): C 176.496 176.496 175.252 1.244 RESID 5 (S): CA 59.422 59.422 56.102 3.320 RESID 5 (S): CB 64.100 64.100 65.374 -1.274 RESID 6 (I): N 120.626 120.626 116.121 4.505 RESID 6 (I): HA 3.811 3.811 3.884 -0.073 RESID 6 (I): C 176.952 176.952 176.925 0.027 RESID 6 (I): CA 64.100 64.100 63.539 0.561 RESID 6 (I): CB 37.410 37.410 37.455 -0.045 RESID 6 (I): H 9.168 9.168 8.505 0.663 RESID 7 (A): N 122.320 122.320 122.508 -0.188 RESID 7 (A): HA 3.894 3.894 3.894 0.000 RESID 7 (A): C 179.837 179.837 179.826 0.011 RESID 7 (A): CA 55.203 55.203 54.982 0.221 RESID 7 (A): CB 18.148 18.148 18.525 -0.377 RESID 7 (A): H 7.882 7.882 7.602 0.280 RESID 8 (S): N 110.329 110.329 114.350 -4.021 RESID 8 (S): HA 4.227 4.227 4.201 0.026 RESID 8 (S): C 177.409 177.409 176.821 0.588 RESID 8 (S): CA 60.156 60.156 61.296 -1.140 RESID 8 (S): CB 62.908 62.908 62.987 -0.079 RESID 8 (S): H 7.647 7.647 7.637 0.010 RESID 9 (M): N 122.133 122.133 122.391 -0.258 RESID 9 (M): HA 4.127 4.127 4.167 -0.040 RESID 9 (M): C 180.841 180.841 178.603 2.238 RESID 9 (M): CA 59.147 59.147 58.617 0.530 RESID 9 (M): CB 35.025 35.025 32.373 2.652 RESID 9 (M): H 7.787 7.787 7.369 0.418 RESID 10 (I): N 115.009 115.009 119.035 -4.026 RESID 10 (I): HA 3.762 3.762 3.687 0.075 RESID 10 (I): C 174.981 174.981 177.719 -2.738 RESID 10 (I): CA 65.293 65.293 62.809 2.484 RESID 10 (I): CB 37.776 37.776 35.958 1.818 RESID 10 (I): H 8.315 8.315 7.976 0.339 RESID 11 (K): N 117.153 117.153 118.820 -1.667 RESID 11 (K): HA 4.509 4.509 4.362 0.147 RESID 11 (K): C 177.774 177.774 178.017 -0.243 RESID 11 (K): CA 55.479 55.479 56.783 -1.304 RESID 11 (K): CB 32.273 32.273 31.578 0.695 RESID 11 (K): H 6.877 6.877 7.617 -0.740 RESID 12 (G): N 106.134 106.134 107.375 -1.241 RESID 12 (G): C 172.553 172.553 174.681 -2.128 RESID 12 (G): CA 46.306 46.306 45.494 0.812 RESID 12 (G): H 7.757 7.757 7.949 -0.192 RESID 13 (N): N 115.402 115.402 116.330 -0.928 RESID 13 (N): HA 4.592 4.592 4.874 -0.282 RESID 13 (N): C 174.068 174.068 174.374 -0.306 RESID 13 (N): CA 50.159 50.159 52.516 -2.357 RESID 13 (N): CB 40.895 40.895 41.405 -0.510 RESID 13 (N): H 7.214 7.214 7.385 -0.171 RESID 14 (K): N 122.033 122.033 121.781 0.252 RESID 14 (K): HA 4.069 4.069 4.308 -0.239 RESID 14 (K): C 176.533 176.533 176.083 0.450 RESID 14 (K): CA 59.973 59.973 58.691 1.282 RESID 14 (K): CB 31.540 31.540 33.346 -1.806 RESID 14 (K): H 8.351 8.351 8.589 -0.238 RESID 15 (V): N 117.450 117.450 117.390 0.060 RESID 15 (V): HA 5.024 5.024 5.093 -0.069 RESID 15 (V): C 174.543 174.543 174.512 0.031 RESID 15 (V): CA 60.340 60.340 59.894 0.446 RESID 15 (V): CB 32.732 32.732 34.270 -1.538 RESID 15 (V): H 8.021 8.021 7.731 0.290 RESID 16 (V): N 128.604 128.604 127.213 1.391 RESID 16 (V): HA 4.891 4.891 5.169 -0.278 RESID 16 (V): C 173.922 173.922 174.603 -0.681 RESID 16 (V): CA 61.349 61.349 60.110 1.239 RESID 16 (V): CB 35.208 35.208 35.198 0.010 RESID 16 (V): H 8.909 8.909 9.047 -0.138 RESID 17 (V): N 126.814 126.814 125.131 1.683 RESID 17 (V): HA 5.015 5.015 5.030 -0.015 RESID 17 (V): C 173.593 173.593 174.461 -0.868 RESID 17 (V): CA 59.881 59.881 60.523 -0.642 RESID 17 (V): CB 35.483 35.483 36.278 -0.795 RESID 17 (V): H 8.359 8.359 8.754 -0.395 RESID 18 (F): N 125.697 125.697 123.796 1.901 RESID 18 (F): HA 5.414 5.414 5.430 -0.016 RESID 18 (F): C 175.364 175.364 175.469 -0.105 RESID 18 (F): CA 57.129 57.129 56.558 0.571 RESID 18 (F): CB 39.336 39.336 41.961 -2.625 RESID 18 (F): H 9.015 9.015 8.524 0.491 RESID 19 (S): N 120.570 120.570 115.973 4.597 RESID 19 (S): HA 5.215 5.215 5.039 0.176 RESID 19 (S): C 173.539 173.539 173.255 0.284 RESID 19 (S): CA 57.863 57.863 57.286 0.577 RESID 19 (S): CB 69.512 69.512 66.689 2.823 RESID 19 (S): H 9.137 9.137 8.838 0.299 RESID 20 (W): N 122.520 122.520 123.138 -0.618 RESID 20 (W): HA 5.945 5.945 5.002 0.943 RESID 20 (W): C 178.030 178.030 175.399 2.631 RESID 20 (W): CA 54.011 54.011 56.549 -2.538 RESID 20 (W): CB 33.190 33.190 31.391 1.799 RESID 20 (W): H 8.520 8.520 8.438 0.082 RESID 21 (V): N 124.864 124.864 123.009 1.855 RESID 21 (V): C 177.208 177.208 176.328 0.880 RESID 21 (V): CA 65.384 65.384 61.070 4.314 RESID 21 (V): CB 32.273 32.273 32.182 0.091 RESID 21 (V): H 9.956 9.956 8.041 1.915 RESID 22 (T): HA 4.542 4.542 4.573 -0.031 RESID 22 (T): C 174.269 174.269 173.534 0.735 RESID 22 (T): CA 60.982 60.982 62.089 -1.107 RESID 22 (T): CB 69.237 69.237 69.459 -0.222 RESID 23 (C): N 127.689 127.689 125.617 2.072 RESID 23 (C): C 175.054 175.054 173.447 1.607 RESID 23 (C): CA 56.396 56.396 55.727 0.668 RESID 23 (C): CB 32.273 32.273 30.199 2.074 RESID 23 (C): H 7.013 7.013 8.430 -1.417 RESID 24 (P): HA 4.301 4.301 4.351 -0.050 RESID 24 (P): C 180.202 180.202 177.029 3.173 RESID 24 (P): CA 64.467 64.467 64.494 -0.027 RESID 24 (P): CB 32.182 32.182 31.442 0.740 RESID 25 (Y): N 126.810 126.810 117.765 9.045 RESID 25 (Y): HA 4.310 4.310 4.554 -0.244 RESID 25 (Y): C 178.632 178.632 178.007 0.625 RESID 25 (Y): CA 61.715 61.715 59.794 1.921 RESID 25 (Y): CB 37.776 37.776 37.288 0.487 RESID 25 (Y): H 9.569 9.569 7.271 2.298 RESID 26 (C): N 127.984 127.984 119.028 8.956 RESID 26 (C): HA 4.019 4.019 4.233 -0.214 RESID 26 (C): C 176.642 176.642 177.083 -0.441 RESID 26 (C): CA 64.559 64.559 63.876 0.683 RESID 26 (C): CB 28.238 28.238 27.020 1.218 RESID 26 (C): H 9.239 9.239 8.091 1.148 RESID 27 (V): N 121.054 121.054 120.747 0.307 RESID 27 (V): HA 3.587 3.587 3.653 -0.066 RESID 27 (V): C 178.614 178.614 176.682 1.932 RESID 27 (V): CA 66.760 66.760 67.148 -0.388 RESID 27 (V): CB 32.090 32.090 31.851 0.239 RESID 27 (V): H 8.402 8.402 7.695 0.707 RESID 28 (R): N 119.686 119.686 118.845 0.841 RESID 28 (R): HA 3.961 3.961 3.944 0.017 RESID 28 (R): C 178.742 178.742 178.378 0.364 RESID 28 (R): CA 59.606 59.606 59.614 -0.008 RESID 28 (R): CB 30.622 30.622 29.767 0.855 RESID 28 (R): H 7.655 7.655 8.163 -0.508 RESID 29 (A): N 122.324 122.324 122.366 -0.042 RESID 29 (A): HA 4.011 4.011 4.034 -0.023 RESID 29 (A): C 178.906 178.906 179.387 -0.481 RESID 29 (A): CA 55.112 55.112 55.144 -0.032 RESID 29 (A): CB 18.607 18.607 18.431 0.176 RESID 29 (A): H 8.175 8.175 7.990 0.185 RESID 30 (E): N 117.151 117.151 118.437 -1.286 RESID 30 (E): HA 3.537 3.537 3.942 -0.405 RESID 30 (E): C 178.030 178.030 179.180 -1.150 RESID 30 (E): CA 60.615 60.615 59.587 1.028 RESID 30 (E): CB 29.522 29.522 29.535 -0.013 RESID 30 (E): H 8.689 8.689 8.563 0.126 RESID 31 (K): N 119.597 119.597 120.141 -0.544 RESID 31 (K): HA 4.036 4.036 4.111 -0.075 RESID 31 (K): C 179.746 179.746 179.054 0.692 RESID 31 (K): CA 59.789 59.789 59.406 0.383 RESID 31 (K): CB 32.548 32.548 32.666 -0.118 RESID 31 (K): H 8.359 8.359 8.065 0.294 RESID 32 (L): N 121.147 121.147 121.190 -0.043 RESID 32 (L): HA 4.052 4.052 4.071 -0.019 RESID 32 (L): C 179.198 179.198 178.723 0.475 RESID 32 (L): CA 58.505 58.505 57.641 0.864 RESID 32 (L): CB 42.179 42.179 41.689 0.490 RESID 32 (L): H 7.610 7.610 7.782 -0.172 RESID 33 (L): N 118.120 118.120 119.082 -0.962 RESID 33 (L): HA 3.762 3.762 3.711 0.051 RESID 33 (L): C 179.234 179.234 178.749 0.485 RESID 33 (L): CA 58.414 58.414 58.672 -0.258 RESID 33 (L): CB 42.454 42.454 41.341 1.113 RESID 33 (L): H 7.904 7.904 8.660 -0.756 RESID 34 (H): N 117.939 117.939 117.650 0.289 RESID 34 (H): HA 4.633 4.633 4.338 0.295 RESID 34 (H): C 176.879 176.879 178.066 -1.187 RESID 34 (H): CA 59.422 59.422 59.870 -0.447 RESID 34 (H): CB 30.072 30.072 29.815 0.257 RESID 34 (H): H 8.876 8.876 7.745 1.131 RESID 35 (A): N 118.133 118.133 121.911 -3.778 RESID 35 (A): HA 4.285 4.285 4.203 0.082 RESID 35 (A): C 178.395 178.395 178.834 -0.439 RESID 35 (A): CA 53.185 53.185 54.502 -1.317 RESID 35 (A): CB 18.515 18.515 18.848 -0.333 RESID 35 (A): H 7.229 7.229 8.203 -0.974 RESID 36 (R): N 115.692 115.692 115.261 0.431 RESID 36 (R): HA 4.442 4.442 4.657 -0.215 RESID 36 (R): C 175.693 175.693 175.606 0.087 RESID 36 (R): CA 54.745 54.745 54.319 0.426 RESID 36 (R): CB 32.548 32.548 29.729 2.819 RESID 36 (R): H 7.647 7.647 7.944 -0.297 RESID 37 (T): N 114.964 114.964 110.209 4.755 RESID 37 (T): HA 4.651 4.651 3.794 0.857 RESID 37 (T): C 170.636 170.636 173.668 -3.032 RESID 37 (T): CA 60.523 60.523 63.353 -2.830 RESID 37 (T): CB 68.870 68.870 66.891 1.979 RESID 37 (T): H 8.087 8.087 7.831 0.256 RESID 38 (K): N 121.835 121.835 122.032 -0.197 RESID 38 (K): HA 4.667 4.667 4.147 0.520 RESID 38 (K): C 178.139 178.139 175.598 2.541 RESID 38 (K): CA 55.295 55.295 55.757 -0.462 RESID 38 (K): CB 32.732 32.732 32.467 0.265 RESID 38 (K): H 8.299 8.299 8.022 0.277 RESID 39 (D): N 128.517 128.517 126.325 2.192 RESID 39 (D): HA 4.883 4.883 4.474 0.409 RESID 39 (D): C 172.754 172.754 174.843 -2.089 RESID 39 (D): CA 54.103 54.103 54.535 -0.432 RESID 39 (D): CB 40.987 40.987 41.073 -0.086 RESID 39 (D): H 8.823 8.823 8.379 0.444 RESID 40 (I): N 116.959 116.959 125.064 -8.105 RESID 40 (I): HA 5.273 5.273 4.749 0.524 RESID 40 (I): C 174.470 174.470 174.752 -0.282 RESID 40 (I): CA 57.038 57.038 59.103 -2.065 RESID 40 (I): CB 41.720 41.720 40.973 0.747 RESID 40 (I): H 7.273 7.273 7.544 -0.271 RESID 41 (T): N 125.545 125.545 124.816 0.729 RESID 41 (T): HA 4.260 4.260 4.725 -0.465 RESID 41 (T): C 171.476 171.476 172.295 -0.819 RESID 41 (T): CA 61.807 61.807 61.603 0.204 RESID 41 (T): CB 72.172 72.172 71.339 0.833 RESID 41 (T): H 8.564 8.564 8.605 -0.041 RESID 42 (V): N 126.913 126.913 125.413 1.500 RESID 42 (V): HA 4.243 4.243 4.712 -0.469 RESID 42 (V): C 174.086 174.086 174.067 0.019 RESID 42 (V): CA 60.248 60.248 59.349 0.899 RESID 42 (V): CB 32.824 32.824 34.273 -1.449 RESID 42 (V): H 8.271 8.271 8.414 -0.143 RESID 43 (H): N 127.392 127.392 128.635 -1.243 RESID 43 (H): HA 4.567 4.567 4.758 -0.191 RESID 43 (H): C 174.543 174.543 173.622 0.921 RESID 43 (H): CA 54.103 54.103 54.081 0.022 RESID 43 (H): CB 31.815 31.815 32.361 -0.546 RESID 43 (H): H 8.829 8.829 8.852 -0.023 RESID 44 (Y): N 126.221 126.221 127.640 -1.419 RESID 44 (Y): HA 5.206 5.206 4.942 0.264 RESID 44 (Y): C 177.865 177.865 176.399 1.466 RESID 44 (Y): CA 57.313 57.313 56.297 1.016 RESID 44 (Y): CB 35.850 35.850 37.272 -1.422 RESID 44 (Y): H 8.938 8.938 8.652 0.286 RESID 45 (V): N 120.086 120.086 120.497 -0.411 RESID 45 (V): HA 4.351 4.351 4.187 0.164 RESID 45 (V): C 176.952 176.952 176.927 0.025 RESID 45 (V): CA 63.917 63.917 63.694 0.223 RESID 45 (V): CB 31.264 31.264 31.206 0.058 RESID 45 (V): H 9.037 9.037 8.386 0.651 RESID 46 (D): N 118.427 118.427 121.196 -2.769 RESID 46 (D): HA 4.409 4.409 4.342 0.067 RESID 46 (D): C 176.989 176.989 177.023 -0.034 RESID 46 (D): CA 54.745 54.745 56.135 -1.390 RESID 46 (D): CB 36.859 36.859 41.275 -4.416 RESID 46 (D): H 10.711 10.711 8.212 2.499 RESID 47 (K): N 119.396 119.396 118.149 1.247 RESID 47 (K): HA 4.542 4.542 4.184 0.358 RESID 47 (K): C 176.350 176.350 177.404 -1.054 RESID 47 (K): CA 55.020 55.020 56.988 -1.968 RESID 47 (K): CB 32.640 32.640 32.987 -0.347 RESID 47 (K): H 7.801 7.801 7.840 -0.039 RESID 48 (M): N 118.957 118.957 121.281 -2.324 RESID 48 (M): C 177.500 177.500 177.851 -0.351 RESID 48 (M): CA 54.928 54.928 56.376 -1.448 RESID 48 (M): CB 36.492 36.492 33.560 2.932 RESID 48 (M): H 7.331 7.331 7.745 -0.414 RESID 49 (S): HA 4.260 4.260 4.200 0.060 RESID 49 (S): C 176.898 176.898 176.670 0.228 RESID 49 (S): CA 61.899 61.899 61.756 0.143 RESID 50 (E): N 121.350 121.350 121.634 -0.284 RESID 50 (E): HA 4.750 4.750 4.287 0.463 RESID 50 (E): C 176.971 176.971 178.501 -1.530 RESID 50 (E): CA 56.487 56.487 57.437 -0.950 RESID 50 (E): CB 28.238 28.238 29.302 -1.064 RESID 50 (E): H 10.024 10.024 8.736 1.288 RESID 51 (G): N 109.546 109.546 107.938 1.608 RESID 51 (G): C 175.602 175.602 175.912 -0.310 RESID 51 (G): CA 48.875 48.875 47.198 1.677 RESID 51 (G): H 8.124 8.124 8.073 0.051 RESID 52 (E): N 120.614 120.614 121.301 -0.687 RESID 52 (E): HA 4.202 4.202 4.057 0.145 RESID 52 (E): C 180.056 180.056 178.999 1.057 RESID 52 (E): CA 59.422 59.422 59.195 0.227 RESID 52 (E): CB 28.971 28.971 29.502 -0.531 RESID 52 (E): H 8.821 8.821 7.949 0.872 RESID 53 (Q): N 123.591 123.591 119.487 4.104 RESID 53 (Q): HA 4.144 4.144 4.106 0.038 RESID 53 (Q): C 179.600 179.600 178.180 1.420 RESID 53 (Q): CA 59.056 59.056 58.815 0.241 RESID 53 (Q): CB 27.687 27.687 28.443 -0.756 RESID 53 (Q): H 8.117 8.117 8.258 -0.141 RESID 54 (L): N 120.960 120.960 120.065 0.895 RESID 54 (L): HA 4.011 4.011 4.058 -0.047 RESID 54 (L): C 179.417 179.417 179.025 0.392 RESID 54 (L): CA 57.863 57.863 57.105 0.758 RESID 54 (L): CB 40.436 40.436 40.867 -0.431 RESID 54 (L): H 8.249 8.249 7.544 0.705 RESID 55 (R): N 118.038 118.038 119.987 -1.949 RESID 55 (R): HA 3.795 3.795 3.817 -0.022 RESID 55 (R): C 180.439 180.439 178.624 1.815 RESID 55 (R): CA 60.615 60.615 59.674 0.941 RESID 55 (R): CB 29.522 29.522 29.974 -0.452 RESID 55 (R): H 8.402 8.402 8.672 -0.270 RESID 56 (G): N 110.675 110.675 107.789 2.886 RESID 56 (G): C 176.350 176.350 176.163 0.187 RESID 56 (G): CA 47.224 47.224 47.296 -0.072 RESID 56 (G): H 8.376 8.376 8.301 0.075 RESID 57 (E): N 124.469 124.469 121.711 2.758 RESID 57 (E): HA 4.077 4.077 4.131 -0.054 RESID 57 (E): C 180.184 180.184 179.219 0.965 RESID 57 (E): CA 59.606 59.606 58.002 1.605 RESID 57 (E): CB 29.980 29.980 29.000 0.980 RESID 57 (E): H 8.146 8.146 7.795 0.351 RESID 58 (I): N 121.352 121.352 121.172 0.180 RESID 58 (I): HA 3.687 3.687 3.773 -0.086 RESID 58 (I): C 178.030 178.030 177.468 0.562 RESID 58 (I): CA 65.568 65.568 65.429 0.139 RESID 58 (I): CB 38.327 38.327 37.773 0.554 RESID 58 (I): H 8.201 8.201 7.663 0.538 RESID 59 (Y): N 121.934 121.934 121.158 0.776 RESID 59 (Y): HA 4.135 4.135 4.219 -0.084 RESID 59 (Y): C 178.322 178.322 178.422 -0.100 RESID 59 (Y): CA 61.991 61.991 61.730 0.261 RESID 59 (Y): CB 37.960 37.960 38.625 -0.665 RESID 59 (Y): H 8.256 8.256 8.377 -0.121 RESID 60 (Q): N 119.694 119.694 117.048 2.646 RESID 60 (Q): HA 3.679 3.679 3.939 -0.260 RESID 60 (Q): C 177.336 177.336 178.080 -0.744 RESID 60 (Q): CA 58.780 58.780 58.506 0.274 RESID 60 (Q): CB 28.513 28.513 28.210 0.303 RESID 60 (Q): H 8.512 8.512 8.410 0.102 RESID 61 (A): N 117.444 117.444 120.108 -2.664 RESID 61 (A): HA 3.969 3.969 3.890 0.079 RESID 61 (A): C 179.180 179.180 178.349 0.831 RESID 61 (A): CA 53.736 53.736 53.697 0.040 RESID 61 (A): CB 19.157 19.157 18.752 0.405 RESID 61 (A): H 7.749 7.749 7.334 0.415 RESID 62 (Y): N 113.265 113.265 114.607 -1.342 RESID 62 (Y): HA 4.525 4.525 4.392 0.133 RESID 62 (Y): C 175.036 175.036 174.988 0.048 RESID 62 (Y): CA 57.313 57.313 56.980 0.333 RESID 62 (Y): CB 38.969 38.969 38.988 -0.019 RESID 62 (Y): H 7.801 7.801 8.090 -0.289 RESID 63 (K): N 117.584 117.584 116.173 1.411 RESID 63 (K): HA 3.504 3.504 2.965 0.539 RESID 63 (K): C 173.812 173.812 174.043 -0.231 RESID 63 (K): CA 56.671 56.671 56.999 -0.328 RESID 63 (K): CB 28.513 28.513 29.243 -0.730 RESID 63 (K): H 8.098 8.098 7.680 0.418 RESID 64 (H): N 118.618 118.618 115.329 3.289 RESID 64 (H): HA 4.957 4.957 4.768 0.189 RESID 64 (H): C 175.985 175.985 174.706 1.279 RESID 64 (H): CA 55.754 55.754 54.581 1.173 RESID 64 (H): CB 34.933 34.933 33.483 1.450 RESID 64 (H): H 6.524 6.524 7.257 -0.733 RESID 65 (E): N 126.723 126.723 119.640 7.083 RESID 65 (E): HA 4.393 4.393 4.563 -0.170 RESID 65 (E): C 175.346 175.346 176.451 -1.105 RESID 65 (E): CA 56.946 56.946 57.056 -0.110 RESID 65 (E): CB 32.273 32.273 31.088 1.185 RESID 65 (E): H 9.188 9.188 8.780 0.408 RESID 66 (T): N 108.043 108.043 113.925 -5.882 RESID 66 (T): HA 4.393 4.393 4.720 -0.327 RESID 66 (T): C 174.579 174.579 172.729 1.850 RESID 66 (T): CA 59.698 59.698 61.734 -2.036 RESID 66 (T): CB 71.071 71.071 71.636 -0.565 RESID 66 (T): H 6.296 6.296 7.780 -1.484 RESID 67 (V): N 112.473 112.473 119.387 -6.914 RESID 67 (V): C 173.027 173.027 174.023 -0.996 RESID 67 (V): CA 58.047 58.047 62.782 -4.734 RESID 67 (V): CB 32.182 32.182 31.853 0.329 RESID 67 (V): H 7.688 7.688 8.635 -0.947 RESID 68 (P): HA 5.430 5.430 4.486 0.944 RESID 68 (P): C 176.405 176.405 175.410 0.995 RESID 68 (P): CA 61.807 61.807 62.555 -0.748 RESID 68 (P): CB 34.841 34.841 32.229 2.612 RESID 69 (A): N 124.309 124.309 121.655 2.654 RESID 69 (A): HA 4.808 4.808 4.614 0.194 RESID 69 (A): C 175.273 175.273 176.390 -1.117 RESID 69 (A): CA 51.351 51.351 51.478 -0.127 RESID 69 (A): CB 21.725 21.725 20.090 1.635 RESID 69 (A): H 8.952 8.952 8.331 0.621 RESID 70 (I): N 124.569 124.569 122.500 2.069 RESID 70 (I): HA 4.550 4.550 4.866 -0.316 RESID 70 (I): C 172.553 172.553 174.090 -1.537 RESID 70 (I): CA 62.082 62.082 60.128 1.954 RESID 70 (I): CB 40.069 40.069 41.151 -1.082 RESID 70 (I): H 8.447 8.447 8.125 0.322 RESID 71 (F): N 127.490 127.490 123.629 3.861 RESID 71 (F): HA 5.223 5.223 5.561 -0.338 RESID 71 (F): C 174.798 174.798 174.791 0.007 RESID 71 (F): CA 56.121 56.121 56.114 0.007 RESID 71 (F): CB 42.087 42.087 43.797 -1.710 RESID 71 (F): H 9.219 9.219 9.306 -0.087 RESID 72 (I): N 118.614 118.614 121.697 -3.083 RESID 72 (I): HA 5.107 5.107 4.995 0.112 RESID 72 (I): C 177.518 177.518 176.032 1.486 RESID 72 (I): CA 60.523 60.523 60.433 0.090 RESID 72 (I): CB 40.987 40.987 40.712 0.275 RESID 72 (I): H 8.715 8.715 8.952 -0.237 RESID 73 (N): N 129.431 129.431 126.795 2.636 RESID 73 (N): HA 4.667 4.667 4.382 0.285 RESID 73 (N): C 175.273 175.273 175.828 -0.555 RESID 73 (N): CA 54.561 54.561 54.406 0.155 RESID 73 (N): CB 37.318 37.318 36.729 0.589 RESID 73 (N): H 10.691 10.691 9.270 1.421 RESID 74 (G): N 104.235 104.235 103.100 1.135 RESID 74 (G): C 172.754 172.754 174.023 -1.269 RESID 74 (G): CA 45.022 45.022 45.542 -0.520 RESID 74 (G): H 9.529 9.529 8.863 0.666 RESID 75 (N): N 119.009 119.009 118.109 0.900 RESID 75 (N): HA 5.098 5.098 5.072 0.026 RESID 75 (N): C 174.269 174.269 173.973 0.296 RESID 75 (N): CA 51.626 51.626 52.898 -1.272 RESID 75 (N): CB 39.978 39.978 40.614 -0.635 RESID 75 (N): H 8.116 8.116 8.085 0.031 RESID 76 (F): N 124.901 124.901 122.732 2.169 RESID 76 (F): HA 3.654 3.654 4.576 -0.922 RESID 76 (F): C 175.273 175.273 174.832 0.441 RESID 76 (F): CA 57.863 57.863 57.228 0.635 RESID 76 (F): CB 38.877 38.877 40.175 -1.298 RESID 76 (F): H 9.004 9.004 8.654 0.350 RESID 77 (I): N 126.459 126.459 126.028 0.431 RESID 77 (I): C 174.506 174.506 172.834 1.672 RESID 77 (I): CA 58.505 58.505 59.711 -1.206 RESID 77 (I): CB 37.410 37.410 41.593 -4.183 RESID 77 (I): H 8.161 8.161 8.161 0.000 RESID 78 (G): C 172.005 172.005 173.355 -1.350 RESID 78 (G): CA 43.555 43.555 43.749 -0.194 RESID 79 (G): N 109.745 109.745 111.518 -1.773 RESID 79 (G): C 174.981 174.981 174.241 0.740 RESID 79 (G): CA 43.463 43.463 44.972 -1.509 RESID 79 (G): H 9.114 9.114 7.931 1.183 RESID 80 (C): N 120.764 120.764 121.362 -0.598 RESID 80 (C): C 176.533 176.533 176.611 -0.078 RESID 80 (C): CA 63.825 63.825 63.331 0.494 RESID 80 (C): CB 26.770 26.770 27.448 -0.678 RESID 80 (C): H 8.571 8.571 8.918 -0.347 RESID 81 (S): HA 3.903 3.903 4.233 -0.330 RESID 81 (S): C 177.318 177.318 176.420 0.898 RESID 81 (S): CA 61.440 61.440 61.350 0.090 RESID 82 (D): N 122.226 122.226 121.910 0.316 RESID 82 (D): HA 4.351 4.351 4.380 -0.029 RESID 82 (D): C 177.993 177.993 178.516 -0.523 RESID 82 (D): CA 57.129 57.129 57.018 0.111 RESID 82 (D): CB 41.537 41.537 40.649 0.888 RESID 82 (D): H 7.060 7.060 8.248 -1.188 RESID 83 (L): N 121.542 121.542 120.862 0.680 RESID 83 (L): HA 3.787 3.787 4.008 -0.221 RESID 83 (L): C 177.957 177.957 178.460 -0.503 RESID 83 (L): CA 57.863 57.863 57.698 0.165 RESID 83 (L): CB 42.087 42.087 42.051 0.036 RESID 83 (L): H 7.793 7.793 7.950 -0.157 RESID 84 (E): N 117.702 117.702 118.978 -1.276 RESID 84 (E): HA 3.820 3.820 3.855 -0.035 RESID 84 (E): C 179.161 179.161 178.784 0.377 RESID 84 (E): CA 59.698 59.698 59.605 0.093 RESID 84 (E): CB 29.522 29.522 29.398 0.124 RESID 84 (E): H 8.432 8.432 8.257 0.175 RESID 85 (A): N 122.903 122.903 122.471 0.432 RESID 85 (A): HA 4.177 4.177 4.056 0.120 RESID 85 (A): C 179.892 179.892 179.684 0.208 RESID 85 (A): CA 55.295 55.295 55.217 0.078 RESID 85 (A): CB 17.781 17.781 18.168 -0.387 RESID 85 (A): H 7.890 7.890 8.164 -0.274 RESID 86 (L): N 118.087 118.087 118.541 -0.454 RESID 86 (L): HA 4.019 4.019 3.957 0.062 RESID 86 (L): C 179.764 179.764 178.858 0.906 RESID 86 (L): CA 57.680 57.680 57.228 0.452 RESID 86 (L): CB 42.821 42.821 41.544 1.277 RESID 86 (L): H 7.567 7.567 7.600 -0.033 RESID 87 (D): N 119.239 119.239 119.702 -0.463 RESID 87 (D): HA 4.501 4.501 4.335 0.166 RESID 87 (D): C 179.563 179.563 178.526 1.037 RESID 87 (D): CA 56.854 56.854 57.390 -0.536 RESID 87 (D): CB 41.996 41.996 40.925 1.071 RESID 87 (D): H 7.985 7.985 7.784 0.201 RESID 88 (K): N 121.741 121.741 118.668 3.073 RESID 88 (K): HA 4.036 4.036 4.130 -0.094 RESID 88 (K): C 178.778 178.778 178.853 -0.075 RESID 88 (K): CA 59.147 59.147 58.234 0.913 RESID 88 (K): CB 32.182 32.182 32.502 -0.320 RESID 88 (K): H 8.461 8.461 8.095 0.366 RESID 89 (E): N 115.496 115.496 117.502 -2.006 RESID 89 (E): HA 4.310 4.310 4.301 0.009 RESID 89 (E): C 176.806 176.806 176.995 -0.189 RESID 89 (E): CA 56.212 56.212 56.517 -0.305 RESID 89 (E): CB 30.347 30.347 29.967 0.380 RESID 89 (E): H 7.838 7.838 8.065 -0.227 RESID 90 (G): N 108.622 108.622 106.836 1.786 RESID 90 (G): C 175.985 175.985 175.224 0.761 RESID 90 (G): CA 46.215 46.215 45.650 0.565 RESID 90 (G): H 7.992 7.992 7.786 0.206 RESID 91 (K): N 117.355 117.355 119.984 -2.629 RESID 91 (K): HA 4.326 4.326 4.350 -0.024 RESID 91 (K): C 177.518 177.518 177.424 0.094 RESID 91 (K): CA 56.487 56.487 56.913 -0.425 RESID 91 (K): CB 35.117 35.117 32.698 2.419 RESID 91 (K): H 8.047 8.047 7.730 0.317 RESID 92 (L): N 121.641 121.641 120.452 1.189 RESID 92 (L): HA 3.953 3.953 4.132 -0.179 RESID 92 (L): C 177.518 177.518 177.293 0.225 RESID 92 (L): CA 57.496 57.496 57.548 -0.052 RESID 92 (L): CB 41.170 41.170 42.262 -1.092 RESID 92 (L): H 7.582 7.582 7.463 0.119 RESID 93 (D): N 118.032 118.032 118.666 -0.634 RESID 93 (D): HA 4.218 4.218 4.425 -0.207 RESID 93 (D): C 179.344 179.344 177.961 1.383 RESID 93 (D): CA 57.955 57.955 56.875 1.080 RESID 93 (D): CB 39.886 39.886 40.247 -0.361 RESID 93 (D): H 8.194 8.194 8.435 -0.241 RESID 94 (G): N 107.012 107.012 108.081 -1.069 RESID 94 (G): C 176.368 176.368 176.015 0.353 RESID 94 (G): CA 46.398 46.398 46.359 0.039 RESID 94 (G): H 8.271 8.271 7.891 0.380 RESID 95 (L): N 120.472 120.472 121.154 -0.682 RESID 95 (L): HA 4.252 4.252 4.135 0.117 RESID 95 (L): C 178.285 178.285 177.794 0.491 RESID 95 (L): CA 56.487 56.487 55.806 0.681 RESID 95 (L): CB 42.729 42.729 42.102 0.627 RESID 95 (L): H 7.475 7.475 7.271 0.204 RESID 96 (L): N 116.181 116.181 116.852 -0.671 RESID 96 (L): HA 4.260 4.260 4.088 0.172 RESID 96 (L): C 176.186 176.186 177.299 -1.113 RESID 96 (L): CA 54.561 54.561 55.655 -1.094 RESID 96 (L): CB 42.271 42.271 41.015 1.256 RESID 96 (L): H 7.394 7.394 7.457 -0.063 N HA C CA CB H RESID 6 (I): 4.505 -0.073 0.027 0.561 -0.045 0.663 RESID 7 (A): -0.188 0.000 0.011 0.221 -0.377 0.280 RESID 8 (S): -4.021 0.026 0.588 -1.140 -0.079 0.010 RESID 9 (M): -0.258 -0.040 2.238 0.530 2.652 0.418 RESID 10 (I): -4.026 0.075 -2.738 2.484 1.818 0.339 RESID 11 (K): -1.667 0.147 -0.243 -1.304 0.695 -0.740 RESID 12 (G): -1.241 ----- -2.128 0.812 ----- -0.192 RESID 13 (N): -0.928 -0.282 -0.306 -2.357 -0.510 -0.171 RESID 14 (K): 0.252 -0.239 0.450 1.282 -1.806 -0.238 RESID 15 (V): 0.060 -0.069 0.031 0.446 -1.538 0.290 RESID 16 (V): 1.391 -0.278 -0.681 1.239 0.010 -0.138 RESID 17 (V): 1.683 -0.015 -0.868 -0.642 -0.795 -0.395 RESID 18 (F): 1.901 -0.016 -0.105 0.571 -2.625 0.491 RESID 19 (S): 4.597 0.176 0.284 0.577 2.823 0.299 RESID 20 (W): -0.618 0.943 2.631 -2.538 1.799 0.082 RESID 21 (V): 1.855 ----- 0.880 4.314 0.091 1.915 RESID 22 (T): ----- -0.031 0.735 -1.107 -0.222 ----- RESID 23 (C): 2.072 ----- 1.607 0.668 2.074 -1.417 RESID 24 (P): ----- -0.050 3.173 -0.027 0.740 ----- RESID 25 (Y): 9.045 -0.244 0.625 1.921 0.487 2.298 RESID 26 (C): 8.956 -0.214 -0.441 0.683 1.218 1.148 RESID 27 (V): 0.307 -0.066 1.932 -0.388 0.239 0.707 RESID 28 (R): 0.841 0.017 0.364 -0.008 0.855 -0.508 RESID 29 (A): -0.042 -0.023 -0.481 -0.032 0.176 0.185 RESID 30 (E): -1.286 -0.405 -1.150 1.028 -0.013 0.126 RESID 31 (K): -0.544 -0.075 0.692 0.383 -0.118 0.294 RESID 32 (L): -0.043 -0.019 0.475 0.864 0.490 -0.172 RESID 33 (L): -0.962 0.051 0.485 -0.258 1.113 -0.756 RESID 34 (H): 0.289 0.295 -1.187 -0.447 0.257 1.131 RESID 35 (A): -3.778 0.082 -0.439 -1.317 -0.333 -0.974 RESID 36 (R): 0.431 -0.215 0.087 0.426 2.819 -0.297 RESID 37 (T): 4.755 0.857 -3.032 -2.830 1.979 0.256 RESID 38 (K): -0.197 0.520 2.541 -0.462 0.265 0.277 RESID 39 (D): 2.192 0.409 -2.089 -0.432 -0.086 0.444 RESID 40 (I): -8.105 0.524 -0.282 -2.065 0.747 -0.271 RESID 41 (T): 0.729 -0.465 -0.819 0.204 0.833 -0.041 RESID 42 (V): 1.500 -0.469 0.019 0.899 -1.449 -0.143 RESID 43 (H): -1.243 -0.191 0.921 0.022 -0.546 -0.023 RESID 44 (Y): -1.419 0.264 1.466 1.016 -1.422 0.286 RESID 45 (V): -0.411 0.164 0.025 0.223 0.058 0.651 RESID 46 (D): -2.769 0.067 -0.034 -1.390 -4.416 2.499 RESID 47 (K): 1.247 0.358 -1.054 -1.968 -0.347 -0.039 RESID 48 (M): -2.324 ----- -0.351 -1.448 2.932 -0.414 RESID 49 (S): ----- 0.060 0.228 0.143 ----- ----- RESID 50 (E): -0.284 0.463 -1.530 -0.950 -1.064 1.288 RESID 51 (G): 1.608 ----- -0.310 1.677 ----- 0.051 RESID 52 (E): -0.687 0.145 1.057 0.227 -0.531 0.872 RESID 53 (Q): 4.104 0.038 1.420 0.241 -0.756 -0.141 RESID 54 (L): 0.895 -0.047 0.392 0.758 -0.431 0.705 RESID 55 (R): -1.949 -0.022 1.815 0.941 -0.452 -0.270 RESID 56 (G): 2.886 ----- 0.187 -0.072 ----- 0.075 RESID 57 (E): 2.758 -0.054 0.965 1.605 0.980 0.351 RESID 58 (I): 0.180 -0.086 0.562 0.139 0.554 0.538 RESID 59 (Y): 0.776 -0.084 -0.100 0.261 -0.665 -0.121 RESID 60 (Q): 2.646 -0.260 -0.744 0.274 0.303 0.102 RESID 61 (A): -2.664 0.079 0.831 0.040 0.405 0.415 RESID 62 (Y): -1.342 0.133 0.048 0.333 -0.019 -0.289 RESID 63 (K): 1.411 0.539 -0.231 -0.328 -0.730 0.418 RESID 64 (H): 3.289 0.189 1.279 1.173 1.450 -0.733 RESID 65 (E): 7.083 -0.170 -1.105 -0.110 1.185 0.408 RESID 66 (T): -5.882 -0.327 1.850 -2.036 -0.565 -1.484 RESID 67 (V): -6.914 ----- -0.996 -4.734 0.329 -0.947 RESID 68 (P): ----- 0.944 0.995 -0.748 2.612 ----- RESID 69 (A): 2.654 0.194 -1.117 -0.127 1.635 0.621 RESID 70 (I): 2.069 -0.316 -1.537 1.954 -1.082 0.322 RESID 71 (F): 3.861 -0.338 0.007 0.007 -1.710 -0.087 RESID 72 (I): -3.083 0.112 1.486 0.090 0.275 -0.237 RESID 73 (N): 2.636 0.285 -0.555 0.155 0.589 1.421 RESID 74 (G): 1.135 ----- -1.269 -0.520 ----- 0.666 RESID 75 (N): 0.900 0.026 0.296 -1.272 -0.635 0.031 RESID 76 (F): 2.169 -0.922 0.441 0.635 -1.298 0.350 RESID 77 (I): 0.431 ----- 1.672 -1.206 -4.183 0.000 RESID 78 (G): ----- ----- -1.350 -0.194 ----- ----- RESID 79 (G): -1.773 ----- 0.740 -1.509 ----- 1.183 RESID 80 (C): -0.598 ----- -0.078 0.494 -0.678 -0.347 RESID 81 (S): ----- -0.330 0.898 0.090 ----- ----- RESID 82 (D): 0.316 -0.029 -0.523 0.111 0.888 -1.188 RESID 83 (L): 0.680 -0.221 -0.503 0.165 0.036 -0.157 RESID 84 (E): -1.276 -0.035 0.377 0.093 0.124 0.175 RESID 85 (A): 0.432 0.120 0.208 0.078 -0.387 -0.274 RESID 86 (L): -0.454 0.062 0.906 0.452 1.277 -0.033 RESID 87 (D): -0.463 0.166 1.037 -0.536 1.071 0.201 RESID 88 (K): 3.073 -0.094 -0.075 0.913 -0.320 0.366 RESID 89 (E): -2.006 0.009 -0.189 -0.305 0.380 -0.227 RESID 90 (G): 1.786 ----- 0.761 0.565 ----- 0.206 RESID 91 (K): -2.629 -0.024 0.094 -0.425 2.419 0.317 RESID 92 (L): 1.189 -0.179 0.225 -0.052 -1.092 0.119 RESID 93 (D): -0.634 -0.207 1.383 1.080 -0.361 -0.241 RESID 94 (G): -1.069 ----- 0.353 0.039 ----- 0.380 RESID 95 (L): -0.682 0.117 0.491 0.681 0.627 0.204 RESID 96 (L): -0.671 0.172 -1.113 -1.094 1.256 -0.063 DATA CS_STAT_INFO N RMS: 2.820 ppm Count: 85 Average Difference: -0.335 +/- 2.817 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 94 Average Difference: -0.049 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 1.122 ppm Count: 92 Average Difference: -0.161 +/- 1.116 ppm DATA CS_STAT_INFO CA RMS: 1.238 ppm Count: 92 Average Difference: -0.019 +/- 1.244 ppm DATA CS_STAT_INFO CB RMS: 1.344 ppm Count: 82 Average Difference: -0.129 +/- 1.346 ppm DATA CS_STAT_INFO HN RMS: 0.686 ppm Count: 85 Average Difference: -0.154 +/- 0.673 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 5 (S): HA 4.492 4.492 4.646 -0.154 RESID 5 (S): C 176.496 176.496 174.499 1.997 RESID 5 (S): CA 59.422 59.422 56.731 2.691 RESID 5 (S): CB 64.100 64.100 65.728 -1.628 RESID 6 (I): N 120.626 120.626 117.638 2.988 RESID 6 (I): HA 3.811 3.811 3.846 -0.035 RESID 6 (I): C 176.952 176.952 177.083 -0.131 RESID 6 (I): CA 64.100 64.100 63.484 0.616 RESID 6 (I): CB 37.410 37.410 37.554 -0.145 RESID 6 (I): H 9.168 9.168 8.470 0.698 RESID 7 (A): N 122.320 122.320 122.730 -0.410 RESID 7 (A): HA 3.894 3.894 3.870 0.024 RESID 7 (A): C 179.837 179.837 179.486 0.351 RESID 7 (A): CA 55.203 55.203 54.788 0.415 RESID 7 (A): CB 18.148 18.148 17.781 0.367 RESID 7 (A): H 7.882 7.882 8.034 -0.152 RESID 8 (S): N 110.329 110.329 113.868 -3.539 RESID 8 (S): HA 4.227 4.227 4.205 0.022 RESID 8 (S): C 177.409 177.409 176.687 0.722 RESID 8 (S): CA 60.156 60.156 61.057 -0.901 RESID 8 (S): CB 62.908 62.908 63.234 -0.326 RESID 8 (S): H 7.647 7.647 7.698 -0.051 RESID 9 (M): N 122.133 122.133 119.565 2.568 RESID 9 (M): HA 4.127 4.127 4.171 -0.044 RESID 9 (M): C 180.841 180.841 177.690 3.151 RESID 9 (M): CA 59.147 59.147 59.269 -0.122 RESID 9 (M): CB 35.025 35.025 32.942 2.083 RESID 9 (M): H 7.787 7.787 7.662 0.125 RESID 10 (I): N 115.009 115.009 115.161 -0.152 RESID 10 (I): HA 3.762 3.762 3.892 -0.130 RESID 10 (I): C 174.981 174.981 177.040 -2.059 RESID 10 (I): CA 65.293 65.293 63.372 1.921 RESID 10 (I): CB 37.776 37.776 36.901 0.875 RESID 10 (I): H 8.315 8.315 7.383 0.932 RESID 11 (K): N 117.153 117.153 117.924 -0.771 RESID 11 (K): HA 4.509 4.509 4.321 0.188 RESID 11 (K): C 177.774 177.774 177.340 0.434 RESID 11 (K): CA 55.479 55.479 56.947 -1.468 RESID 11 (K): CB 32.273 32.273 32.360 -0.087 RESID 11 (K): H 6.877 6.877 7.333 -0.456 RESID 12 (G): N 106.134 106.134 107.926 -1.792 RESID 12 (G): C 172.553 172.553 174.976 -2.423 RESID 12 (G): CA 46.306 46.306 45.029 1.277 RESID 12 (G): H 7.757 7.757 7.858 -0.101 RESID 13 (N): N 115.402 115.402 118.648 -3.246 RESID 13 (N): HA 4.592 4.592 4.856 -0.264 RESID 13 (N): C 174.068 174.068 174.627 -0.559 RESID 13 (N): CA 50.159 50.159 52.624 -2.465 RESID 13 (N): CB 40.895 40.895 40.720 0.175 RESID 13 (N): H 7.214 7.214 7.920 -0.706 RESID 14 (K): N 122.033 122.033 121.649 0.384 RESID 14 (K): HA 4.069 4.069 4.355 -0.286 RESID 14 (K): C 176.533 176.533 176.206 0.327 RESID 14 (K): CA 59.973 59.973 58.613 1.360 RESID 14 (K): CB 31.540 31.540 33.338 -1.798 RESID 14 (K): H 8.351 8.351 8.598 -0.247 RESID 15 (V): N 117.450 117.450 116.834 0.616 RESID 15 (V): HA 5.024 5.024 5.117 -0.093 RESID 15 (V): C 174.543 174.543 174.533 0.010 RESID 15 (V): CA 60.340 60.340 60.014 0.326 RESID 15 (V): CB 32.732 32.732 33.800 -1.068 RESID 15 (V): H 8.021 8.021 7.663 0.358 RESID 16 (V): N 128.604 128.604 127.347 1.257 RESID 16 (V): HA 4.891 4.891 5.039 -0.148 RESID 16 (V): C 173.922 173.922 174.394 -0.472 RESID 16 (V): CA 61.349 61.349 60.430 0.919 RESID 16 (V): CB 35.208 35.208 35.121 0.087 RESID 16 (V): H 8.909 8.909 9.032 -0.123 RESID 17 (V): N 126.814 126.814 124.880 1.934 RESID 17 (V): HA 5.015 5.015 4.922 0.093 RESID 17 (V): C 173.593 173.593 174.260 -0.667 RESID 17 (V): CA 59.881 59.881 59.956 -0.075 RESID 17 (V): CB 35.483 35.483 35.478 0.005 RESID 17 (V): H 8.359 8.359 8.820 -0.461 RESID 18 (F): N 125.697 125.697 125.943 -0.246 RESID 18 (F): HA 5.414 5.414 5.366 0.048 RESID 18 (F): C 175.364 175.364 175.183 0.181 RESID 18 (F): CA 57.129 57.129 56.293 0.836 RESID 18 (F): CB 39.336 39.336 40.645 -1.309 RESID 18 (F): H 9.015 9.015 9.154 -0.139 RESID 19 (S): N 120.570 120.570 116.395 4.175 RESID 19 (S): HA 5.215 5.215 4.877 0.338 RESID 19 (S): C 173.539 173.539 172.689 0.850 RESID 19 (S): CA 57.863 57.863 57.299 0.564 RESID 19 (S): CB 69.512 69.512 66.425 3.087 RESID 19 (S): H 9.137 9.137 9.007 0.130 RESID 20 (W): N 122.520 122.520 122.263 0.257 RESID 20 (W): HA 5.945 5.945 5.136 0.809 RESID 20 (W): C 178.030 178.030 175.537 2.493 RESID 20 (W): CA 54.011 54.011 55.829 -1.818 RESID 20 (W): CB 33.190 33.190 31.527 1.663 RESID 20 (W): H 8.520 8.520 8.858 -0.338 RESID 21 (V): N 124.864 124.864 120.851 4.013 RESID 21 (V): C 177.208 177.208 176.410 0.798 RESID 21 (V): CA 65.384 65.384 62.126 3.258 RESID 21 (V): CB 32.273 32.273 31.759 0.514 RESID 21 (V): H 9.956 9.956 8.107 1.849 RESID 22 (T): HA 4.542 4.542 4.550 -0.008 RESID 22 (T): C 174.269 174.269 173.195 1.074 RESID 22 (T): CA 60.982 60.982 61.102 -0.120 RESID 22 (T): CB 69.237 69.237 70.368 -1.131 RESID 23 (C): N 127.689 127.689 124.966 2.723 RESID 23 (C): C 175.054 175.054 174.349 0.705 RESID 23 (C): CA 56.396 56.396 55.282 1.115 RESID 23 (C): CB 32.273 32.273 30.755 1.518 RESID 23 (C): H 7.013 7.013 8.325 -1.312 RESID 24 (P): HA 4.301 4.301 4.416 -0.115 RESID 24 (P): C 180.202 180.202 176.858 3.344 RESID 24 (P): CA 64.467 64.467 64.490 -0.023 RESID 24 (P): CB 32.182 32.182 31.602 0.580 RESID 25 (Y): N 126.810 126.810 117.795 9.015 RESID 25 (Y): HA 4.310 4.310 4.589 -0.279 RESID 25 (Y): C 178.632 178.632 177.931 0.701 RESID 25 (Y): CA 61.715 61.715 59.972 1.743 RESID 25 (Y): CB 37.776 37.776 37.557 0.219 RESID 25 (Y): H 9.569 9.569 7.579 1.990 RESID 26 (C): N 127.984 127.984 120.225 7.759 RESID 26 (C): HA 4.019 4.019 4.179 -0.160 RESID 26 (C): C 176.642 176.642 176.728 -0.086 RESID 26 (C): CA 64.559 64.559 62.352 2.207 RESID 26 (C): CB 28.238 28.238 26.359 1.879 RESID 26 (C): H 9.239 9.239 7.744 1.495 RESID 27 (V): N 121.054 121.054 120.587 0.467 RESID 27 (V): HA 3.587 3.587 3.674 -0.087 RESID 27 (V): C 178.614 178.614 177.173 1.441 RESID 27 (V): CA 66.760 66.760 66.600 0.160 RESID 27 (V): CB 32.090 32.090 31.862 0.228 RESID 27 (V): H 8.402 8.402 7.705 0.697 RESID 28 (R): N 119.686 119.686 118.844 0.842 RESID 28 (R): HA 3.961 3.961 3.953 0.008 RESID 28 (R): C 178.742 178.742 178.465 0.277 RESID 28 (R): CA 59.606 59.606 59.577 0.029 RESID 28 (R): CB 30.622 30.622 29.822 0.800 RESID 28 (R): H 7.655 7.655 8.223 -0.568 RESID 29 (A): N 122.324 122.324 123.028 -0.704 RESID 29 (A): HA 4.011 4.011 4.045 -0.034 RESID 29 (A): C 178.906 178.906 179.394 -0.488 RESID 29 (A): CA 55.112 55.112 55.127 -0.015 RESID 29 (A): CB 18.607 18.607 18.403 0.204 RESID 29 (A): H 8.175 8.175 8.310 -0.135 RESID 30 (E): N 117.151 117.151 118.700 -1.549 RESID 30 (E): HA 3.537 3.537 3.950 -0.413 RESID 30 (E): C 178.030 178.030 179.032 -1.002 RESID 30 (E): CA 60.615 60.615 59.738 0.877 RESID 30 (E): CB 29.522 29.522 29.516 0.006 RESID 30 (E): H 8.689 8.689 8.617 0.072 RESID 31 (K): N 119.597 119.597 120.072 -0.475 RESID 31 (K): HA 4.036 4.036 4.021 0.015 RESID 31 (K): C 179.746 179.746 178.744 1.002 RESID 31 (K): CA 59.789 59.789 59.813 -0.024 RESID 31 (K): CB 32.548 32.548 32.391 0.157 RESID 31 (K): H 8.359 8.359 8.031 0.328 RESID 32 (L): N 121.147 121.147 121.115 0.032 RESID 32 (L): HA 4.052 4.052 4.115 -0.063 RESID 32 (L): C 179.198 179.198 178.856 0.342 RESID 32 (L): CA 58.505 58.505 57.631 0.874 RESID 32 (L): CB 42.179 42.179 41.347 0.832 RESID 32 (L): H 7.610 7.610 7.624 -0.014 RESID 33 (L): N 118.120 118.120 119.235 -1.115 RESID 33 (L): HA 3.762 3.762 3.752 0.010 RESID 33 (L): C 179.234 179.234 178.981 0.253 RESID 33 (L): CA 58.414 58.414 58.585 -0.171 RESID 33 (L): CB 42.454 42.454 41.387 1.067 RESID 33 (L): H 7.904 7.904 8.643 -0.739 RESID 34 (H): N 117.939 117.939 117.593 0.346 RESID 34 (H): HA 4.633 4.633 4.345 0.288 RESID 34 (H): C 176.879 176.879 178.089 -1.210 RESID 34 (H): CA 59.422 59.422 59.826 -0.404 RESID 34 (H): CB 30.072 30.072 29.952 0.120 RESID 34 (H): H 8.876 8.876 8.445 0.431 RESID 35 (A): N 118.133 118.133 122.022 -3.889 RESID 35 (A): HA 4.285 4.285 4.203 0.082 RESID 35 (A): C 178.395 178.395 178.824 -0.429 RESID 35 (A): CA 53.185 53.185 54.475 -1.290 RESID 35 (A): CB 18.515 18.515 18.824 -0.309 RESID 35 (A): H 7.229 7.229 8.067 -0.838 RESID 36 (R): N 115.692 115.692 115.211 0.481 RESID 36 (R): HA 4.442 4.442 4.648 -0.206 RESID 36 (R): C 175.693 175.693 175.345 0.348 RESID 36 (R): CA 54.745 54.745 54.439 0.306 RESID 36 (R): CB 32.548 32.548 30.333 2.215 RESID 36 (R): H 7.647 7.647 7.836 -0.189 RESID 37 (T): N 114.964 114.964 110.796 4.168 RESID 37 (T): HA 4.651 4.651 3.862 0.789 RESID 37 (T): C 170.636 170.636 173.792 -3.156 RESID 37 (T): CA 60.523 60.523 63.244 -2.721 RESID 37 (T): CB 68.870 68.870 66.606 2.264 RESID 37 (T): H 8.087 8.087 7.581 0.506 RESID 38 (K): N 121.835 121.835 121.813 0.022 RESID 38 (K): HA 4.667 4.667 4.159 0.508 RESID 38 (K): C 178.139 178.139 175.720 2.419 RESID 38 (K): CA 55.295 55.295 55.496 -0.201 RESID 38 (K): CB 32.732 32.732 32.207 0.525 RESID 38 (K): H 8.299 8.299 8.172 0.127 RESID 39 (D): N 128.517 128.517 126.377 2.140 RESID 39 (D): HA 4.883 4.883 4.395 0.488 RESID 39 (D): C 172.754 172.754 174.957 -2.203 RESID 39 (D): CA 54.103 54.103 54.636 -0.533 RESID 39 (D): CB 40.987 40.987 40.872 0.115 RESID 39 (D): H 8.823 8.823 8.420 0.403 RESID 40 (I): N 116.959 116.959 124.849 -7.890 RESID 40 (I): HA 5.273 5.273 4.757 0.516 RESID 40 (I): C 174.470 174.470 174.763 -0.293 RESID 40 (I): CA 57.038 57.038 59.251 -2.213 RESID 40 (I): CB 41.720 41.720 41.230 0.490 RESID 40 (I): H 7.273 7.273 7.672 -0.399 RESID 41 (T): N 125.545 125.545 124.399 1.146 RESID 41 (T): HA 4.260 4.260 4.694 -0.434 RESID 41 (T): C 171.476 171.476 172.409 -0.933 RESID 41 (T): CA 61.807 61.807 61.403 0.404 RESID 41 (T): CB 72.172 72.172 70.358 1.814 RESID 41 (T): H 8.564 8.564 8.744 -0.180 RESID 42 (V): N 126.913 126.913 127.357 -0.444 RESID 42 (V): HA 4.243 4.243 4.752 -0.509 RESID 42 (V): C 174.086 174.086 174.502 -0.416 RESID 42 (V): CA 60.248 60.248 59.381 0.867 RESID 42 (V): CB 32.824 32.824 33.346 -0.522 RESID 42 (V): H 8.271 8.271 8.484 -0.213 RESID 43 (H): N 127.392 127.392 128.930 -1.538 RESID 43 (H): HA 4.567 4.567 4.906 -0.339 RESID 43 (H): C 174.543 174.543 173.244 1.299 RESID 43 (H): CA 54.103 54.103 54.011 0.091 RESID 43 (H): CB 31.815 31.815 32.434 -0.619 RESID 43 (H): H 8.829 8.829 9.019 -0.190 RESID 44 (Y): N 126.221 126.221 127.757 -1.536 RESID 44 (Y): HA 5.206 5.206 5.061 0.145 RESID 44 (Y): C 177.865 177.865 176.839 1.026 RESID 44 (Y): CA 57.313 57.313 56.291 1.022 RESID 44 (Y): CB 35.850 35.850 36.935 -1.085 RESID 44 (Y): H 8.938 8.938 9.188 -0.250 RESID 45 (V): N 120.086 120.086 120.675 -0.589 RESID 45 (V): HA 4.351 4.351 3.530 0.821 RESID 45 (V): C 176.952 176.952 177.513 -0.561 RESID 45 (V): CA 63.917 63.917 65.008 -1.091 RESID 45 (V): CB 31.264 31.264 31.534 -0.270 RESID 45 (V): H 9.037 9.037 7.919 1.118 RESID 46 (D): N 118.427 118.427 119.387 -0.960 RESID 46 (D): HA 4.409 4.409 4.180 0.229 RESID 46 (D): C 176.989 176.989 177.211 -0.222 RESID 46 (D): CA 54.745 54.745 56.224 -1.478 RESID 46 (D): CB 36.859 36.859 40.396 -3.537 RESID 46 (D): H 10.711 10.711 8.156 2.555 RESID 47 (K): N 119.396 119.396 116.650 2.746 RESID 47 (K): HA 4.542 4.542 4.177 0.365 RESID 47 (K): C 176.350 176.350 176.522 -0.172 RESID 47 (K): CA 55.020 55.020 56.704 -1.684 RESID 47 (K): CB 32.640 32.640 32.969 -0.329 RESID 47 (K): H 7.801 7.801 7.959 -0.158 RESID 48 (M): N 118.957 118.957 120.088 -1.131 RESID 48 (M): C 177.500 177.500 177.252 0.248 RESID 48 (M): CA 54.928 54.928 54.491 0.437 RESID 48 (M): CB 36.492 36.492 34.519 1.973 RESID 48 (M): H 7.331 7.331 7.503 -0.172 RESID 49 (S): HA 4.260 4.260 4.127 0.133 RESID 49 (S): C 176.898 176.898 175.932 0.966 RESID 49 (S): CA 61.899 61.899 60.988 0.911 RESID 50 (E): N 121.350 121.350 120.958 0.392 RESID 50 (E): HA 4.750 4.750 4.298 0.452 RESID 50 (E): C 176.971 176.971 178.517 -1.546 RESID 50 (E): CA 56.487 56.487 56.781 -0.294 RESID 50 (E): CB 28.238 28.238 29.651 -1.413 RESID 50 (E): H 10.024 10.024 8.622 1.402 RESID 51 (G): N 109.546 109.546 108.301 1.245 RESID 51 (G): C 175.602 175.602 175.927 -0.325 RESID 51 (G): CA 48.875 48.875 47.398 1.477 RESID 51 (G): H 8.124 8.124 7.960 0.164 RESID 52 (E): N 120.614 120.614 120.648 -0.034 RESID 52 (E): HA 4.202 4.202 4.171 0.031 RESID 52 (E): C 180.056 180.056 179.131 0.925 RESID 52 (E): CA 59.422 59.422 59.029 0.393 RESID 52 (E): CB 28.971 28.971 28.883 0.088 RESID 52 (E): H 8.821 8.821 8.349 0.472 RESID 53 (Q): N 123.591 123.591 120.144 3.447 RESID 53 (Q): HA 4.144 4.144 4.080 0.064 RESID 53 (Q): C 179.600 179.600 177.955 1.645 RESID 53 (Q): CA 59.056 59.056 58.642 0.414 RESID 53 (Q): CB 27.687 27.687 28.295 -0.608 RESID 53 (Q): H 8.117 8.117 8.245 -0.128 RESID 54 (L): N 120.960 120.960 119.827 1.133 RESID 54 (L): HA 4.011 4.011 4.032 -0.021 RESID 54 (L): C 179.417 179.417 179.338 0.079 RESID 54 (L): CA 57.863 57.863 57.034 0.829 RESID 54 (L): CB 40.436 40.436 40.767 -0.331 RESID 54 (L): H 8.249 8.249 7.556 0.693 RESID 55 (R): N 118.038 118.038 119.135 -1.097 RESID 55 (R): HA 3.795 3.795 4.014 -0.219 RESID 55 (R): C 180.439 180.439 179.142 1.297 RESID 55 (R): CA 60.615 60.615 59.808 0.807 RESID 55 (R): CB 29.522 29.522 29.866 -0.344 RESID 55 (R): H 8.402 8.402 8.640 -0.238 RESID 56 (G): N 110.675 110.675 107.852 2.823 RESID 56 (G): C 176.350 176.350 176.142 0.208 RESID 56 (G): CA 47.224 47.224 46.967 0.257 RESID 56 (G): H 8.376 8.376 8.089 0.287 RESID 57 (E): N 124.469 124.469 122.190 2.279 RESID 57 (E): HA 4.077 4.077 4.006 0.071 RESID 57 (E): C 180.184 180.184 179.312 0.872 RESID 57 (E): CA 59.606 59.606 58.944 0.662 RESID 57 (E): CB 29.980 29.980 29.161 0.819 RESID 57 (E): H 8.146 8.146 8.106 0.040 RESID 58 (I): N 121.352 121.352 120.355 0.997 RESID 58 (I): HA 3.687 3.687 3.801 -0.114 RESID 58 (I): C 178.030 178.030 177.622 0.408 RESID 58 (I): CA 65.568 65.568 65.187 0.381 RESID 58 (I): CB 38.327 38.327 37.976 0.351 RESID 58 (I): H 8.201 8.201 7.636 0.565 RESID 59 (Y): N 121.934 121.934 121.112 0.822 RESID 59 (Y): HA 4.135 4.135 4.302 -0.167 RESID 59 (Y): C 178.322 178.322 178.443 -0.121 RESID 59 (Y): CA 61.991 61.991 61.821 0.170 RESID 59 (Y): CB 37.960 37.960 38.738 -0.778 RESID 59 (Y): H 8.256 8.256 8.495 -0.239 RESID 60 (Q): N 119.694 119.694 118.227 1.467 RESID 60 (Q): HA 3.679 3.679 4.028 -0.349 RESID 60 (Q): C 177.336 177.336 177.707 -0.371 RESID 60 (Q): CA 58.780 58.780 58.681 0.099 RESID 60 (Q): CB 28.513 28.513 28.196 0.317 RESID 60 (Q): H 8.512 8.512 8.552 -0.040 RESID 61 (A): N 117.444 117.444 120.227 -2.783 RESID 61 (A): HA 3.969 3.969 3.971 -0.002 RESID 61 (A): C 179.180 179.180 177.837 1.343 RESID 61 (A): CA 53.736 53.736 53.461 0.275 RESID 61 (A): CB 19.157 19.157 18.607 0.550 RESID 61 (A): H 7.749 7.749 7.645 0.104 RESID 62 (Y): N 113.265 113.265 114.935 -1.670 RESID 62 (Y): HA 4.525 4.525 4.535 -0.010 RESID 62 (Y): C 175.036 175.036 175.127 -0.091 RESID 62 (Y): CA 57.313 57.313 56.955 0.358 RESID 62 (Y): CB 38.969 38.969 39.078 -0.109 RESID 62 (Y): H 7.801 7.801 8.017 -0.216 RESID 63 (K): N 117.584 117.584 116.389 1.195 RESID 63 (K): HA 3.504 3.504 2.910 0.594 RESID 63 (K): C 173.812 173.812 173.784 0.028 RESID 63 (K): CA 56.671 56.671 57.003 -0.332 RESID 63 (K): CB 28.513 28.513 29.102 -0.589 RESID 63 (K): H 8.098 8.098 7.761 0.337 RESID 64 (H): N 118.618 118.618 114.726 3.892 RESID 64 (H): HA 4.957 4.957 4.714 0.243 RESID 64 (H): C 175.985 175.985 174.662 1.323 RESID 64 (H): CA 55.754 55.754 54.803 0.951 RESID 64 (H): CB 34.933 34.933 33.120 1.813 RESID 64 (H): H 6.524 6.524 7.276 -0.752 RESID 65 (E): N 126.723 126.723 119.355 7.368 RESID 65 (E): HA 4.393 4.393 4.614 -0.221 RESID 65 (E): C 175.346 175.346 176.104 -0.758 RESID 65 (E): CA 56.946 56.946 56.763 0.183 RESID 65 (E): CB 32.273 32.273 31.313 0.960 RESID 65 (E): H 9.188 9.188 8.761 0.427 RESID 66 (T): N 108.043 108.043 110.092 -2.049 RESID 66 (T): HA 4.393 4.393 4.652 -0.259 RESID 66 (T): C 174.579 174.579 172.802 1.777 RESID 66 (T): CA 59.698 59.698 60.851 -1.153 RESID 66 (T): CB 71.071 71.071 71.831 -0.760 RESID 66 (T): H 6.296 6.296 7.583 -1.287 RESID 67 (V): N 112.473 112.473 118.604 -6.131 RESID 67 (V): C 173.027 173.027 174.131 -1.104 RESID 67 (V): CA 58.047 58.047 62.456 -4.409 RESID 67 (V): CB 32.182 32.182 31.913 0.269 RESID 67 (V): H 7.688 7.688 8.713 -1.025 RESID 68 (P): HA 5.430 5.430 4.468 0.962 RESID 68 (P): C 176.405 176.405 175.461 0.944 RESID 68 (P): CA 61.807 61.807 62.703 -0.896 RESID 68 (P): CB 34.841 34.841 32.387 2.454 RESID 69 (A): N 124.309 124.309 122.093 2.216 RESID 69 (A): HA 4.808 4.808 4.745 0.063 RESID 69 (A): C 175.273 175.273 176.453 -1.180 RESID 69 (A): CA 51.351 51.351 51.252 0.099 RESID 69 (A): CB 21.725 21.725 21.003 0.722 RESID 69 (A): H 8.952 8.952 8.052 0.900 RESID 70 (I): N 124.569 124.569 122.093 2.476 RESID 70 (I): HA 4.550 4.550 4.734 -0.184 RESID 70 (I): C 172.553 172.553 174.144 -1.591 RESID 70 (I): CA 62.082 62.082 60.411 1.671 RESID 70 (I): CB 40.069 40.069 41.124 -1.055 RESID 70 (I): H 8.447 8.447 8.553 -0.106 RESID 71 (F): N 127.490 127.490 124.456 3.034 RESID 71 (F): HA 5.223 5.223 5.658 -0.435 RESID 71 (F): C 174.798 174.798 174.814 -0.016 RESID 71 (F): CA 56.121 56.121 56.115 0.006 RESID 71 (F): CB 42.087 42.087 43.749 -1.662 RESID 71 (F): H 9.219 9.219 9.210 0.009 RESID 72 (I): N 118.614 118.614 122.029 -3.415 RESID 72 (I): HA 5.107 5.107 4.974 0.133 RESID 72 (I): C 177.518 177.518 176.112 1.406 RESID 72 (I): CA 60.523 60.523 60.361 0.162 RESID 72 (I): CB 40.987 40.987 40.486 0.501 RESID 72 (I): H 8.715 8.715 8.985 -0.270 RESID 73 (N): N 129.431 129.431 126.755 2.676 RESID 73 (N): HA 4.667 4.667 4.391 0.276 RESID 73 (N): C 175.273 175.273 175.724 -0.451 RESID 73 (N): CA 54.561 54.561 54.532 0.029 RESID 73 (N): CB 37.318 37.318 36.714 0.604 RESID 73 (N): H 10.691 10.691 9.505 1.186 RESID 74 (G): N 104.235 104.235 103.324 0.911 RESID 74 (G): C 172.754 172.754 174.360 -1.606 RESID 74 (G): CA 45.022 45.022 45.406 -0.383 RESID 74 (G): H 9.529 9.529 8.886 0.643 RESID 75 (N): N 119.009 119.009 120.112 -1.103 RESID 75 (N): HA 5.098 5.098 5.039 0.059 RESID 75 (N): C 174.269 174.269 174.036 0.233 RESID 75 (N): CA 51.626 51.626 53.213 -1.587 RESID 75 (N): CB 39.978 39.978 40.191 -0.213 RESID 75 (N): H 8.116 8.116 8.163 -0.047 RESID 76 (F): N 124.901 124.901 123.691 1.210 RESID 76 (F): HA 3.654 3.654 4.447 -0.793 RESID 76 (F): C 175.273 175.273 174.562 0.711 RESID 76 (F): CA 57.863 57.863 56.140 1.723 RESID 76 (F): CB 38.877 38.877 39.899 -1.022 RESID 76 (F): H 9.004 9.004 8.524 0.480 RESID 77 (I): N 126.459 126.459 127.084 -0.625 RESID 77 (I): C 174.506 174.506 173.134 1.372 RESID 77 (I): CA 58.505 58.505 59.630 -1.125 RESID 77 (I): CB 37.410 37.410 42.370 -4.960 RESID 77 (I): H 8.161 8.161 8.426 -0.265 RESID 78 (G): C 172.005 172.005 172.990 -0.985 RESID 78 (G): CA 43.555 43.555 44.527 -0.972 RESID 79 (G): N 109.745 109.745 112.041 -2.296 RESID 79 (G): C 174.981 174.981 174.738 0.243 RESID 79 (G): CA 43.463 43.463 44.608 -1.145 RESID 79 (G): H 9.114 9.114 7.956 1.158 RESID 80 (C): N 120.764 120.764 120.217 0.547 RESID 80 (C): C 176.533 176.533 176.841 -0.308 RESID 80 (C): CA 63.825 63.825 62.256 1.569 RESID 80 (C): CB 26.770 26.770 27.267 -0.497 RESID 80 (C): H 8.571 8.571 8.643 -0.072 RESID 81 (S): HA 3.903 3.903 4.195 -0.292 RESID 81 (S): C 177.318 177.318 175.588 1.730 RESID 81 (S): CA 61.440 61.440 61.769 -0.329 RESID 82 (D): N 122.226 122.226 121.047 1.179 RESID 82 (D): HA 4.351 4.351 4.386 -0.035 RESID 82 (D): C 177.993 177.993 178.254 -0.261 RESID 82 (D): CA 57.129 57.129 56.709 0.420 RESID 82 (D): CB 41.537 41.537 40.435 1.102 RESID 82 (D): H 7.060 7.060 8.072 -1.012 RESID 83 (L): N 121.542 121.542 120.604 0.938 RESID 83 (L): HA 3.787 3.787 3.976 -0.189 RESID 83 (L): C 177.957 177.957 178.411 -0.454 RESID 83 (L): CA 57.863 57.863 57.965 -0.103 RESID 83 (L): CB 42.087 42.087 42.013 0.074 RESID 83 (L): H 7.793 7.793 7.676 0.117 RESID 84 (E): N 117.702 117.702 118.661 -0.959 RESID 84 (E): HA 3.820 3.820 3.922 -0.102 RESID 84 (E): C 179.161 179.161 178.825 0.336 RESID 84 (E): CA 59.698 59.698 59.269 0.430 RESID 84 (E): CB 29.522 29.522 29.349 0.172 RESID 84 (E): H 8.432 8.432 7.940 0.492 RESID 85 (A): N 122.903 122.903 122.519 0.384 RESID 85 (A): HA 4.177 4.177 3.979 0.198 RESID 85 (A): C 179.892 179.892 179.326 0.566 RESID 85 (A): CA 55.295 55.295 55.152 0.143 RESID 85 (A): CB 17.781 17.781 18.338 -0.557 RESID 85 (A): H 7.890 7.890 8.190 -0.300 RESID 86 (L): N 118.087 118.087 118.078 0.009 RESID 86 (L): HA 4.019 4.019 3.973 0.046 RESID 86 (L): C 179.764 179.764 178.216 1.548 RESID 86 (L): CA 57.680 57.680 57.134 0.546 RESID 86 (L): CB 42.821 42.821 41.529 1.292 RESID 86 (L): H 7.567 7.567 7.582 -0.015 RESID 87 (D): N 119.239 119.239 119.055 0.184 RESID 87 (D): HA 4.501 4.501 4.372 0.129 RESID 87 (D): C 179.563 179.563 178.875 0.688 RESID 87 (D): CA 56.854 56.854 57.278 -0.424 RESID 87 (D): CB 41.996 41.996 40.464 1.532 RESID 87 (D): H 7.985 7.985 7.664 0.321 RESID 88 (K): N 121.741 121.741 120.155 1.586 RESID 88 (K): HA 4.036 4.036 4.107 -0.071 RESID 88 (K): C 178.778 178.778 178.706 0.072 RESID 88 (K): CA 59.147 59.147 58.240 0.907 RESID 88 (K): CB 32.182 32.182 31.862 0.320 RESID 88 (K): H 8.461 8.461 8.077 0.384 RESID 89 (E): N 115.496 115.496 116.863 -1.367 RESID 89 (E): HA 4.310 4.310 4.319 -0.009 RESID 89 (E): C 176.806 176.806 177.219 -0.413 RESID 89 (E): CA 56.212 56.212 56.069 0.143 RESID 89 (E): CB 30.347 30.347 29.679 0.668 RESID 89 (E): H 7.838 7.838 7.736 0.102 RESID 90 (G): N 108.622 108.622 107.760 0.862 RESID 90 (G): C 175.985 175.985 175.273 0.712 RESID 90 (G): CA 46.215 46.215 46.084 0.131 RESID 90 (G): H 7.992 7.992 8.158 -0.166 RESID 91 (K): N 117.355 117.355 120.106 -2.751 RESID 91 (K): HA 4.326 4.326 4.340 -0.014 RESID 91 (K): C 177.518 177.518 177.386 0.132 RESID 91 (K): CA 56.487 56.487 56.935 -0.448 RESID 91 (K): CB 35.117 35.117 32.585 2.532 RESID 91 (K): H 8.047 8.047 8.084 -0.037 RESID 92 (L): N 121.641 121.641 121.127 0.514 RESID 92 (L): HA 3.953 3.953 4.023 -0.070 RESID 92 (L): C 177.518 177.518 177.229 0.289 RESID 92 (L): CA 57.496 57.496 57.773 -0.277 RESID 92 (L): CB 41.170 41.170 41.805 -0.635 RESID 92 (L): H 7.582 7.582 7.527 0.055 RESID 93 (D): N 118.032 118.032 118.696 -0.664 RESID 93 (D): HA 4.218 4.218 4.338 -0.120 RESID 93 (D): C 179.344 179.344 178.869 0.475 RESID 93 (D): CA 57.955 57.955 57.890 0.065 RESID 93 (D): CB 39.886 39.886 40.234 -0.348 RESID 93 (D): H 8.194 8.194 8.409 -0.215 RESID 94 (G): N 107.012 107.012 108.722 -1.710 RESID 94 (G): C 176.368 176.368 176.287 0.081 RESID 94 (G): CA 46.398 46.398 46.802 -0.404 RESID 94 (G): H 8.271 8.271 7.642 0.629 RESID 95 (L): N 120.472 120.472 120.715 -0.243 RESID 95 (L): HA 4.252 4.252 4.149 0.103 RESID 95 (L): C 178.285 178.285 178.397 -0.112 RESID 95 (L): CA 56.487 56.487 55.896 0.591 RESID 95 (L): CB 42.729 42.729 42.004 0.725 RESID 95 (L): H 7.475 7.475 7.902 -0.427 RESID 96 (L): N 116.181 116.181 118.048 -1.867 RESID 96 (L): HA 4.260 4.260 3.973 0.287 RESID 96 (L): C 176.186 176.186 177.601 -1.415 RESID 96 (L): CA 54.561 54.561 56.288 -1.727 RESID 96 (L): CB 42.271 42.271 41.615 0.656 RESID 96 (L): H 7.394 7.394 7.307 0.087 N HA C CA CB H RESID 6 (I): 2.988 -0.035 -0.131 0.616 -0.145 0.698 RESID 7 (A): -0.410 0.024 0.351 0.415 0.367 -0.152 RESID 8 (S): -3.539 0.022 0.722 -0.901 -0.326 -0.051 RESID 9 (M): 2.568 -0.044 3.151 -0.122 2.083 0.125 RESID 10 (I): -0.152 -0.130 -2.059 1.921 0.875 0.932 RESID 11 (K): -0.771 0.188 0.434 -1.468 -0.087 -0.456 RESID 12 (G): -1.792 ----- -2.423 1.277 ----- -0.101 RESID 13 (N): -3.246 -0.264 -0.559 -2.465 0.175 -0.706 RESID 14 (K): 0.384 -0.286 0.327 1.360 -1.798 -0.247 RESID 15 (V): 0.616 -0.093 0.010 0.326 -1.068 0.358 RESID 16 (V): 1.257 -0.148 -0.472 0.919 0.087 -0.123 RESID 17 (V): 1.934 0.093 -0.667 -0.075 0.005 -0.461 RESID 18 (F): -0.246 0.048 0.181 0.836 -1.309 -0.139 RESID 19 (S): 4.175 0.338 0.850 0.564 3.087 0.130 RESID 20 (W): 0.257 0.809 2.493 -1.818 1.663 -0.338 RESID 21 (V): 4.013 ----- 0.798 3.258 0.514 1.849 RESID 22 (T): ----- -0.008 1.074 -0.120 -1.131 ----- RESID 23 (C): 2.723 ----- 0.705 1.115 1.518 -1.312 RESID 24 (P): ----- -0.115 3.344 -0.023 0.580 ----- RESID 25 (Y): 9.015 -0.279 0.701 1.743 0.219 1.990 RESID 26 (C): 7.759 -0.160 -0.086 2.207 1.879 1.495 RESID 27 (V): 0.467 -0.087 1.441 0.160 0.228 0.697 RESID 28 (R): 0.842 0.008 0.277 0.029 0.800 -0.568 RESID 29 (A): -0.704 -0.034 -0.488 -0.015 0.204 -0.135 RESID 30 (E): -1.549 -0.413 -1.002 0.877 0.006 0.072 RESID 31 (K): -0.475 0.015 1.002 -0.024 0.157 0.328 RESID 32 (L): 0.032 -0.063 0.342 0.874 0.832 -0.014 RESID 33 (L): -1.115 0.010 0.253 -0.171 1.067 -0.739 RESID 34 (H): 0.346 0.288 -1.210 -0.404 0.120 0.431 RESID 35 (A): -3.889 0.082 -0.429 -1.290 -0.309 -0.838 RESID 36 (R): 0.481 -0.206 0.348 0.306 2.215 -0.189 RESID 37 (T): 4.168 0.789 -3.156 -2.721 2.264 0.506 RESID 38 (K): 0.022 0.508 2.419 -0.201 0.525 0.127 RESID 39 (D): 2.140 0.488 -2.203 -0.533 0.115 0.403 RESID 40 (I): -7.890 0.516 -0.293 -2.213 0.490 -0.399 RESID 41 (T): 1.146 -0.434 -0.933 0.404 1.814 -0.180 RESID 42 (V): -0.444 -0.509 -0.416 0.867 -0.522 -0.213 RESID 43 (H): -1.538 -0.339 1.299 0.091 -0.619 -0.190 RESID 44 (Y): -1.536 0.145 1.026 1.022 -1.085 -0.250 RESID 45 (V): -0.589 0.821 -0.561 -1.091 -0.270 1.118 RESID 46 (D): -0.960 0.229 -0.222 -1.478 -3.537 2.555 RESID 47 (K): 2.746 0.365 -0.172 -1.684 -0.329 -0.158 RESID 48 (M): -1.131 ----- 0.248 0.437 1.973 -0.172 RESID 49 (S): ----- 0.133 0.966 0.911 ----- ----- RESID 50 (E): 0.392 0.452 -1.546 -0.294 -1.413 1.402 RESID 51 (G): 1.245 ----- -0.325 1.477 ----- 0.164 RESID 52 (E): -0.034 0.031 0.925 0.393 0.088 0.472 RESID 53 (Q): 3.447 0.064 1.645 0.414 -0.608 -0.128 RESID 54 (L): 1.133 -0.021 0.079 0.829 -0.331 0.693 RESID 55 (R): -1.097 -0.219 1.297 0.807 -0.344 -0.238 RESID 56 (G): 2.823 ----- 0.208 0.257 ----- 0.287 RESID 57 (E): 2.279 0.071 0.872 0.662 0.819 0.040 RESID 58 (I): 0.997 -0.114 0.408 0.381 0.351 0.565 RESID 59 (Y): 0.822 -0.167 -0.121 0.170 -0.778 -0.239 RESID 60 (Q): 1.467 -0.349 -0.371 0.099 0.317 -0.040 RESID 61 (A): -2.783 -0.002 1.343 0.275 0.550 0.104 RESID 62 (Y): -1.670 -0.010 -0.091 0.358 -0.109 -0.216 RESID 63 (K): 1.195 0.594 0.028 -0.332 -0.589 0.337 RESID 64 (H): 3.892 0.243 1.323 0.951 1.813 -0.752 RESID 65 (E): 7.368 -0.221 -0.758 0.183 0.960 0.427 RESID 66 (T): -2.049 -0.259 1.777 -1.153 -0.760 -1.287 RESID 67 (V): -6.131 ----- -1.104 -4.409 0.269 -1.025 RESID 68 (P): ----- 0.962 0.944 -0.896 2.454 ----- RESID 69 (A): 2.216 0.063 -1.180 0.099 0.722 0.900 RESID 70 (I): 2.476 -0.184 -1.591 1.671 -1.055 -0.106 RESID 71 (F): 3.034 -0.435 -0.016 0.006 -1.662 0.009 RESID 72 (I): -3.415 0.133 1.406 0.162 0.501 -0.270 RESID 73 (N): 2.676 0.276 -0.451 0.029 0.604 1.186 RESID 74 (G): 0.911 ----- -1.606 -0.383 ----- 0.643 RESID 75 (N): -1.103 0.059 0.233 -1.587 -0.213 -0.047 RESID 76 (F): 1.210 -0.793 0.711 1.723 -1.022 0.480 RESID 77 (I): -0.625 ----- 1.372 -1.125 -4.960 -0.265 RESID 78 (G): ----- ----- -0.985 -0.972 ----- ----- RESID 79 (G): -2.296 ----- 0.243 -1.145 ----- 1.158 RESID 80 (C): 0.547 ----- -0.308 1.569 -0.497 -0.072 RESID 81 (S): ----- -0.292 1.730 -0.329 ----- ----- RESID 82 (D): 1.179 -0.035 -0.261 0.420 1.102 -1.012 RESID 83 (L): 0.938 -0.189 -0.454 -0.103 0.074 0.117 RESID 84 (E): -0.959 -0.102 0.336 0.430 0.172 0.492 RESID 85 (A): 0.384 0.198 0.566 0.143 -0.557 -0.300 RESID 86 (L): 0.009 0.046 1.548 0.546 1.292 -0.015 RESID 87 (D): 0.184 0.129 0.688 -0.424 1.532 0.321 RESID 88 (K): 1.586 -0.071 0.072 0.907 0.320 0.384 RESID 89 (E): -1.367 -0.009 -0.413 0.143 0.668 0.102 RESID 90 (G): 0.862 ----- 0.712 0.131 ----- -0.166 RESID 91 (K): -2.751 -0.014 0.132 -0.448 2.532 -0.037 RESID 92 (L): 0.514 -0.070 0.289 -0.277 -0.635 0.055 RESID 93 (D): -0.664 -0.120 0.475 0.065 -0.348 -0.215 RESID 94 (G): -1.710 ----- 0.081 -0.404 ----- 0.629 RESID 95 (L): -0.243 0.103 -0.112 0.591 0.725 -0.427 RESID 96 (L): -1.867 0.287 -1.415 -1.727 0.656 0.087 DATA CS_STAT_INFO N RMS: 2.613 ppm Count: 85 Average Difference: -0.390 +/- 2.599 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 94 Average Difference: -0.058 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 1.139 ppm Count: 92 Average Difference: -0.191 +/- 1.129 ppm DATA CS_STAT_INFO CA RMS: 1.151 ppm Count: 92 Average Difference: -0.068 +/- 1.156 ppm DATA CS_STAT_INFO CB RMS: 1.258 ppm Count: 82 Average Difference: -0.175 +/- 1.254 ppm DATA CS_STAT_INFO HN RMS: 0.673 ppm Count: 85 Average Difference: -0.116 +/- 0.667 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 5 (S): HA 4.492 4.492 4.699 -0.207 RESID 5 (S): C 176.496 176.496 175.825 0.671 RESID 5 (S): CA 59.422 59.422 56.724 2.699 RESID 5 (S): CB 64.100 64.100 65.313 -1.213 RESID 6 (I): N 120.626 120.626 118.965 1.661 RESID 6 (I): HA 3.811 3.811 3.953 -0.142 RESID 6 (I): C 176.952 176.952 176.931 0.021 RESID 6 (I): CA 64.100 64.100 63.370 0.730 RESID 6 (I): CB 37.410 37.410 37.957 -0.547 RESID 6 (I): H 9.168 9.168 8.418 0.750 RESID 7 (A): N 122.320 122.320 122.605 -0.285 RESID 7 (A): HA 3.894 3.894 3.878 0.016 RESID 7 (A): C 179.837 179.837 178.869 0.968 RESID 7 (A): CA 55.203 55.203 54.457 0.746 RESID 7 (A): CB 18.148 18.148 17.944 0.204 RESID 7 (A): H 7.882 7.882 8.144 -0.262 RESID 8 (S): N 110.329 110.329 113.435 -3.106 RESID 8 (S): HA 4.227 4.227 4.246 -0.019 RESID 8 (S): C 177.409 177.409 176.940 0.469 RESID 8 (S): CA 60.156 60.156 60.480 -0.324 RESID 8 (S): CB 62.908 62.908 63.226 -0.318 RESID 8 (S): H 7.647 7.647 7.575 0.072 RESID 9 (M): N 122.133 122.133 121.780 0.353 RESID 9 (M): HA 4.127 4.127 4.136 -0.009 RESID 9 (M): C 180.841 180.841 178.359 2.482 RESID 9 (M): CA 59.147 59.147 58.712 0.435 RESID 9 (M): CB 35.025 35.025 32.488 2.537 RESID 9 (M): H 7.787 7.787 7.735 0.052 RESID 10 (I): N 115.009 115.009 117.865 -2.856 RESID 10 (I): HA 3.762 3.762 3.749 0.013 RESID 10 (I): C 174.981 174.981 177.694 -2.713 RESID 10 (I): CA 65.293 65.293 62.733 2.560 RESID 10 (I): CB 37.776 37.776 35.825 1.951 RESID 10 (I): H 8.315 8.315 7.648 0.667 RESID 11 (K): N 117.153 117.153 118.683 -1.530 RESID 11 (K): HA 4.509 4.509 4.286 0.223 RESID 11 (K): C 177.774 177.774 178.095 -0.321 RESID 11 (K): CA 55.479 55.479 57.492 -2.013 RESID 11 (K): CB 32.273 32.273 32.259 0.014 RESID 11 (K): H 6.877 6.877 7.660 -0.783 RESID 12 (G): N 106.134 106.134 107.521 -1.387 RESID 12 (G): C 172.553 172.553 174.495 -1.942 RESID 12 (G): CA 46.306 46.306 45.273 1.033 RESID 12 (G): H 7.757 7.757 7.973 -0.216 RESID 13 (N): N 115.402 115.402 116.190 -0.788 RESID 13 (N): HA 4.592 4.592 5.054 -0.462 RESID 13 (N): C 174.068 174.068 174.268 -0.200 RESID 13 (N): CA 50.159 50.159 52.285 -2.126 RESID 13 (N): CB 40.895 40.895 41.807 -0.912 RESID 13 (N): H 7.214 7.214 7.391 -0.177 RESID 14 (K): N 122.033 122.033 120.493 1.540 RESID 14 (K): HA 4.069 4.069 4.161 -0.092 RESID 14 (K): C 176.533 176.533 176.344 0.189 RESID 14 (K): CA 59.973 59.973 58.255 1.718 RESID 14 (K): CB 31.540 31.540 33.538 -1.998 RESID 14 (K): H 8.351 8.351 8.350 0.001 RESID 15 (V): N 117.450 117.450 116.032 1.418 RESID 15 (V): HA 5.024 5.024 5.170 -0.146 RESID 15 (V): C 174.543 174.543 174.404 0.139 RESID 15 (V): CA 60.340 60.340 60.331 0.008 RESID 15 (V): CB 32.732 32.732 35.611 -2.879 RESID 15 (V): H 8.021 8.021 8.185 -0.164 RESID 16 (V): N 128.604 128.604 125.412 3.192 RESID 16 (V): HA 4.891 4.891 5.037 -0.146 RESID 16 (V): C 173.922 173.922 174.332 -0.410 RESID 16 (V): CA 61.349 61.349 60.231 1.117 RESID 16 (V): CB 35.208 35.208 35.442 -0.234 RESID 16 (V): H 8.909 8.909 9.041 -0.132 RESID 17 (V): N 126.814 126.814 124.217 2.597 RESID 17 (V): HA 5.015 5.015 5.001 0.014 RESID 17 (V): C 173.593 173.593 174.332 -0.739 RESID 17 (V): CA 59.881 59.881 60.043 -0.162 RESID 17 (V): CB 35.483 35.483 36.150 -0.666 RESID 17 (V): H 8.359 8.359 8.742 -0.383 RESID 18 (F): N 125.697 125.697 123.754 1.943 RESID 18 (F): HA 5.414 5.414 5.357 0.057 RESID 18 (F): C 175.364 175.364 175.233 0.131 RESID 18 (F): CA 57.129 57.129 56.408 0.721 RESID 18 (F): CB 39.336 39.336 41.243 -1.907 RESID 18 (F): H 9.015 9.015 8.768 0.247 RESID 19 (S): N 120.570 120.570 116.817 3.753 RESID 19 (S): HA 5.215 5.215 5.095 0.120 RESID 19 (S): C 173.539 173.539 173.351 0.188 RESID 19 (S): CA 57.863 57.863 57.377 0.486 RESID 19 (S): CB 69.512 69.512 66.657 2.855 RESID 19 (S): H 9.137 9.137 9.023 0.114 RESID 20 (W): N 122.520 122.520 123.367 -0.847 RESID 20 (W): HA 5.945 5.945 4.968 0.977 RESID 20 (W): C 178.030 178.030 175.109 2.921 RESID 20 (W): CA 54.011 54.011 56.574 -2.563 RESID 20 (W): CB 33.190 33.190 32.007 1.183 RESID 20 (W): H 8.520 8.520 8.198 0.322 RESID 21 (V): N 124.864 124.864 121.285 3.579 RESID 21 (V): C 177.208 177.208 176.262 0.946 RESID 21 (V): CA 65.384 65.384 61.127 4.257 RESID 21 (V): CB 32.273 32.273 31.814 0.458 RESID 21 (V): H 9.956 9.956 8.062 1.894 RESID 22 (T): HA 4.542 4.542 4.557 -0.015 RESID 22 (T): C 174.269 174.269 173.256 1.013 RESID 22 (T): CA 60.982 60.982 62.417 -1.435 RESID 22 (T): CB 69.237 69.237 69.603 -0.366 RESID 23 (C): N 127.689 127.689 126.250 1.439 RESID 23 (C): C 175.054 175.054 173.598 1.456 RESID 23 (C): CA 56.396 56.396 55.347 1.049 RESID 23 (C): CB 32.273 32.273 30.332 1.941 RESID 23 (C): H 7.013 7.013 8.382 -1.369 RESID 24 (P): HA 4.301 4.301 4.310 -0.009 RESID 24 (P): C 180.202 180.202 176.711 3.491 RESID 24 (P): CA 64.467 64.467 64.521 -0.054 RESID 24 (P): CB 32.182 32.182 31.186 0.997 RESID 25 (Y): N 126.810 126.810 118.424 8.386 RESID 25 (Y): HA 4.310 4.310 4.543 -0.233 RESID 25 (Y): C 178.632 178.632 178.030 0.602 RESID 25 (Y): CA 61.715 61.715 59.937 1.778 RESID 25 (Y): CB 37.776 37.776 37.377 0.399 RESID 25 (Y): H 9.569 9.569 7.317 2.252 RESID 26 (C): N 127.984 127.984 118.862 9.122 RESID 26 (C): HA 4.019 4.019 4.233 -0.214 RESID 26 (C): C 176.642 176.642 177.031 -0.389 RESID 26 (C): CA 64.559 64.559 63.730 0.829 RESID 26 (C): CB 28.238 28.238 26.748 1.490 RESID 26 (C): H 9.239 9.239 8.202 1.037 RESID 27 (V): N 121.054 121.054 120.569 0.485 RESID 27 (V): HA 3.587 3.587 3.719 -0.132 RESID 27 (V): C 178.614 178.614 176.963 1.651 RESID 27 (V): CA 66.760 66.760 66.520 0.240 RESID 27 (V): CB 32.090 32.090 31.484 0.606 RESID 27 (V): H 8.402 8.402 7.769 0.633 RESID 28 (R): N 119.686 119.686 118.960 0.726 RESID 28 (R): HA 3.961 3.961 3.988 -0.027 RESID 28 (R): C 178.742 178.742 178.515 0.227 RESID 28 (R): CA 59.606 59.606 59.655 -0.049 RESID 28 (R): CB 30.622 30.622 29.844 0.778 RESID 28 (R): H 7.655 7.655 8.304 -0.649 RESID 29 (A): N 122.324 122.324 122.301 0.023 RESID 29 (A): HA 4.011 4.011 4.097 -0.086 RESID 29 (A): C 178.906 178.906 179.436 -0.530 RESID 29 (A): CA 55.112 55.112 54.925 0.187 RESID 29 (A): CB 18.607 18.607 18.479 0.128 RESID 29 (A): H 8.175 8.175 7.812 0.363 RESID 30 (E): N 117.151 117.151 118.732 -1.581 RESID 30 (E): HA 3.537 3.537 3.915 -0.378 RESID 30 (E): C 178.030 178.030 179.153 -1.123 RESID 30 (E): CA 60.615 60.615 59.684 0.932 RESID 30 (E): CB 29.522 29.522 29.577 -0.055 RESID 30 (E): H 8.689 8.689 8.610 0.079 RESID 31 (K): N 119.597 119.597 120.105 -0.508 RESID 31 (K): HA 4.036 4.036 4.142 -0.106 RESID 31 (K): C 179.746 179.746 178.968 0.778 RESID 31 (K): CA 59.789 59.789 59.808 -0.019 RESID 31 (K): CB 32.548 32.548 32.599 -0.051 RESID 31 (K): H 8.359 8.359 8.324 0.035 RESID 32 (L): N 121.147 121.147 120.502 0.645 RESID 32 (L): HA 4.052 4.052 4.106 -0.054 RESID 32 (L): C 179.198 179.198 178.483 0.715 RESID 32 (L): CA 58.505 58.505 57.781 0.724 RESID 32 (L): CB 42.179 42.179 41.162 1.017 RESID 32 (L): H 7.610 7.610 7.580 0.030 RESID 33 (L): N 118.120 118.120 119.075 -0.955 RESID 33 (L): HA 3.762 3.762 3.712 0.050 RESID 33 (L): C 179.234 179.234 178.918 0.316 RESID 33 (L): CA 58.414 58.414 58.579 -0.165 RESID 33 (L): CB 42.454 42.454 41.443 1.011 RESID 33 (L): H 7.904 7.904 8.475 -0.571 RESID 34 (H): N 117.939 117.939 117.127 0.812 RESID 34 (H): HA 4.633 4.633 4.362 0.271 RESID 34 (H): C 176.879 176.879 177.368 -0.489 RESID 34 (H): CA 59.422 59.422 59.315 0.107 RESID 34 (H): CB 30.072 30.072 29.903 0.169 RESID 34 (H): H 8.876 8.876 7.726 1.150 RESID 35 (A): N 118.133 118.133 120.598 -2.465 RESID 35 (A): HA 4.285 4.285 4.210 0.075 RESID 35 (A): C 178.395 178.395 178.886 -0.491 RESID 35 (A): CA 53.185 53.185 54.158 -0.973 RESID 35 (A): CB 18.515 18.515 19.128 -0.613 RESID 35 (A): H 7.229 7.229 7.804 -0.575 RESID 36 (R): N 115.692 115.692 115.190 0.502 RESID 36 (R): HA 4.442 4.442 4.700 -0.258 RESID 36 (R): C 175.693 175.693 175.304 0.389 RESID 36 (R): CA 54.745 54.745 54.233 0.513 RESID 36 (R): CB 32.548 32.548 29.814 2.734 RESID 36 (R): H 7.647 7.647 8.021 -0.374 RESID 37 (T): N 114.964 114.964 108.429 6.535 RESID 37 (T): HA 4.651 4.651 3.881 0.770 RESID 37 (T): C 170.636 170.636 173.665 -3.029 RESID 37 (T): CA 60.523 60.523 63.524 -3.001 RESID 37 (T): CB 68.870 68.870 66.724 2.146 RESID 37 (T): H 8.087 8.087 7.886 0.201 RESID 38 (K): N 121.835 121.835 122.677 -0.842 RESID 38 (K): HA 4.667 4.667 4.163 0.504 RESID 38 (K): C 178.139 178.139 175.784 2.355 RESID 38 (K): CA 55.295 55.295 55.294 0.001 RESID 38 (K): CB 32.732 32.732 31.983 0.749 RESID 38 (K): H 8.299 8.299 7.998 0.301 RESID 39 (D): N 128.517 128.517 126.294 2.223 RESID 39 (D): HA 4.883 4.883 4.437 0.446 RESID 39 (D): C 172.754 172.754 174.994 -2.240 RESID 39 (D): CA 54.103 54.103 55.035 -0.932 RESID 39 (D): CB 40.987 40.987 41.092 -0.104 RESID 39 (D): H 8.823 8.823 8.525 0.298 RESID 40 (I): N 116.959 116.959 124.943 -7.984 RESID 40 (I): HA 5.273 5.273 4.941 0.332 RESID 40 (I): C 174.470 174.470 174.880 -0.410 RESID 40 (I): CA 57.038 57.038 59.044 -2.006 RESID 40 (I): CB 41.720 41.720 41.528 0.192 RESID 40 (I): H 7.273 7.273 7.687 -0.414 RESID 41 (T): N 125.545 125.545 123.801 1.744 RESID 41 (T): HA 4.260 4.260 4.622 -0.362 RESID 41 (T): C 171.476 171.476 172.338 -0.862 RESID 41 (T): CA 61.807 61.807 61.227 0.580 RESID 41 (T): CB 72.172 72.172 70.617 1.556 RESID 41 (T): H 8.564 8.564 8.270 0.294 RESID 42 (V): N 126.913 126.913 127.568 -0.655 RESID 42 (V): HA 4.243 4.243 4.714 -0.471 RESID 42 (V): C 174.086 174.086 174.413 -0.327 RESID 42 (V): CA 60.248 60.248 59.900 0.348 RESID 42 (V): CB 32.824 32.824 33.095 -0.271 RESID 42 (V): H 8.271 8.271 8.377 -0.106 RESID 43 (H): N 127.392 127.392 129.055 -1.663 RESID 43 (H): HA 4.567 4.567 4.764 -0.197 RESID 43 (H): C 174.543 174.543 173.500 1.043 RESID 43 (H): CA 54.103 54.103 53.920 0.183 RESID 43 (H): CB 31.815 31.815 32.180 -0.365 RESID 43 (H): H 8.829 8.829 8.860 -0.031 RESID 44 (Y): N 126.221 126.221 127.215 -0.994 RESID 44 (Y): HA 5.206 5.206 4.955 0.251 RESID 44 (Y): C 177.865 177.865 176.558 1.307 RESID 44 (Y): CA 57.313 57.313 55.972 1.341 RESID 44 (Y): CB 35.850 35.850 36.612 -0.762 RESID 44 (Y): H 8.938 8.938 9.046 -0.108 RESID 45 (V): N 120.086 120.086 118.360 1.726 RESID 45 (V): HA 4.351 4.351 3.787 0.564 RESID 45 (V): C 176.952 176.952 176.734 0.218 RESID 45 (V): CA 63.917 63.917 64.153 -0.236 RESID 45 (V): CB 31.264 31.264 31.156 0.108 RESID 45 (V): H 9.037 9.037 7.989 1.048 RESID 46 (D): N 118.427 118.427 121.018 -2.591 RESID 46 (D): HA 4.409 4.409 4.169 0.240 RESID 46 (D): C 176.989 176.989 177.010 -0.021 RESID 46 (D): CA 54.745 54.745 55.867 -1.122 RESID 46 (D): CB 36.859 36.859 41.051 -4.192 RESID 46 (D): H 10.711 10.711 8.183 2.528 RESID 47 (K): N 119.396 119.396 118.565 0.831 RESID 47 (K): HA 4.542 4.542 4.130 0.412 RESID 47 (K): C 176.350 176.350 177.607 -1.257 RESID 47 (K): CA 55.020 55.020 57.093 -2.073 RESID 47 (K): CB 32.640 32.640 33.063 -0.423 RESID 47 (K): H 7.801 7.801 7.724 0.077 RESID 48 (M): N 118.957 118.957 120.540 -1.583 RESID 48 (M): C 177.500 177.500 176.763 0.737 RESID 48 (M): CA 54.928 54.928 54.154 0.774 RESID 48 (M): CB 36.492 36.492 32.450 4.042 RESID 48 (M): H 7.331 7.331 7.849 -0.518 RESID 49 (S): HA 4.260 4.260 4.200 0.060 RESID 49 (S): C 176.898 176.898 176.432 0.466 RESID 49 (S): CA 61.899 61.899 60.882 1.017 RESID 50 (E): N 121.350 121.350 122.397 -1.047 RESID 50 (E): HA 4.750 4.750 4.211 0.539 RESID 50 (E): C 176.971 176.971 178.450 -1.479 RESID 50 (E): CA 56.487 56.487 57.297 -0.810 RESID 50 (E): CB 28.238 28.238 29.504 -1.266 RESID 50 (E): H 10.024 10.024 7.886 2.138 RESID 51 (G): N 109.546 109.546 108.337 1.209 RESID 51 (G): C 175.602 175.602 176.014 -0.412 RESID 51 (G): CA 48.875 48.875 47.102 1.772 RESID 51 (G): H 8.124 8.124 8.176 -0.052 RESID 52 (E): N 120.614 120.614 121.044 -0.430 RESID 52 (E): HA 4.202 4.202 4.089 0.113 RESID 52 (E): C 180.056 180.056 178.845 1.211 RESID 52 (E): CA 59.422 59.422 59.668 -0.246 RESID 52 (E): CB 28.971 28.971 29.413 -0.442 RESID 52 (E): H 8.821 8.821 8.017 0.804 RESID 53 (Q): N 123.591 123.591 119.165 4.426 RESID 53 (Q): HA 4.144 4.144 4.158 -0.014 RESID 53 (Q): C 179.600 179.600 178.660 0.940 RESID 53 (Q): CA 59.056 59.056 58.683 0.373 RESID 53 (Q): CB 27.687 27.687 28.709 -1.022 RESID 53 (Q): H 8.117 8.117 8.085 0.032 RESID 54 (L): N 120.960 120.960 119.750 1.210 RESID 54 (L): HA 4.011 4.011 4.082 -0.071 RESID 54 (L): C 179.417 179.417 178.962 0.455 RESID 54 (L): CA 57.863 57.863 56.962 0.901 RESID 54 (L): CB 40.436 40.436 40.918 -0.482 RESID 54 (L): H 8.249 8.249 7.466 0.783 RESID 55 (R): N 118.038 118.038 120.449 -2.411 RESID 55 (R): HA 3.795 3.795 3.959 -0.164 RESID 55 (R): C 180.439 180.439 178.722 1.717 RESID 55 (R): CA 60.615 60.615 59.587 1.028 RESID 55 (R): CB 29.522 29.522 29.899 -0.377 RESID 55 (R): H 8.402 8.402 8.699 -0.297 RESID 56 (G): N 110.675 110.675 107.713 2.962 RESID 56 (G): C 176.350 176.350 175.991 0.359 RESID 56 (G): CA 47.224 47.224 47.225 -0.001 RESID 56 (G): H 8.376 8.376 8.280 0.096 RESID 57 (E): N 124.469 124.469 121.700 2.769 RESID 57 (E): HA 4.077 4.077 4.065 0.012 RESID 57 (E): C 180.184 180.184 179.041 1.143 RESID 57 (E): CA 59.606 59.606 58.843 0.763 RESID 57 (E): CB 29.980 29.980 28.983 0.997 RESID 57 (E): H 8.146 8.146 7.435 0.711 RESID 58 (I): N 121.352 121.352 120.450 0.902 RESID 58 (I): HA 3.687 3.687 3.851 -0.164 RESID 58 (I): C 178.030 178.030 177.657 0.373 RESID 58 (I): CA 65.568 65.568 65.267 0.301 RESID 58 (I): CB 38.327 38.327 37.934 0.393 RESID 58 (I): H 8.201 8.201 7.468 0.733 RESID 59 (Y): N 121.934 121.934 121.196 0.738 RESID 59 (Y): HA 4.135 4.135 4.372 -0.237 RESID 59 (Y): C 178.322 178.322 178.420 -0.098 RESID 59 (Y): CA 61.991 61.991 61.597 0.394 RESID 59 (Y): CB 37.960 37.960 38.738 -0.778 RESID 59 (Y): H 8.256 8.256 8.475 -0.219 RESID 60 (Q): N 119.694 119.694 117.510 2.184 RESID 60 (Q): HA 3.679 3.679 3.999 -0.320 RESID 60 (Q): C 177.336 177.336 178.046 -0.710 RESID 60 (Q): CA 58.780 58.780 58.729 0.051 RESID 60 (Q): CB 28.513 28.513 28.042 0.471 RESID 60 (Q): H 8.512 8.512 8.415 0.097 RESID 61 (A): N 117.444 117.444 120.634 -3.190 RESID 61 (A): HA 3.969 3.969 3.999 -0.030 RESID 61 (A): C 179.180 179.180 178.974 0.206 RESID 61 (A): CA 53.736 53.736 53.704 0.032 RESID 61 (A): CB 19.157 19.157 18.216 0.941 RESID 61 (A): H 7.749 7.749 7.425 0.324 RESID 62 (Y): N 113.265 113.265 114.099 -0.834 RESID 62 (Y): HA 4.525 4.525 4.622 -0.097 RESID 62 (Y): C 175.036 175.036 175.156 -0.120 RESID 62 (Y): CA 57.313 57.313 56.636 0.677 RESID 62 (Y): CB 38.969 38.969 39.106 -0.137 RESID 62 (Y): H 7.801 7.801 7.971 -0.170 RESID 63 (K): N 117.584 117.584 115.548 2.036 RESID 63 (K): HA 3.504 3.504 2.958 0.546 RESID 63 (K): C 173.812 173.812 174.611 -0.799 RESID 63 (K): CA 56.671 56.671 56.928 -0.257 RESID 63 (K): CB 28.513 28.513 29.739 -1.226 RESID 63 (K): H 8.098 8.098 7.886 0.212 RESID 64 (H): N 118.618 118.618 114.961 3.657 RESID 64 (H): HA 4.957 4.957 4.560 0.397 RESID 64 (H): C 175.985 175.985 174.648 1.337 RESID 64 (H): CA 55.754 55.754 54.577 1.177 RESID 64 (H): CB 34.933 34.933 33.643 1.290 RESID 64 (H): H 6.524 6.524 7.273 -0.749 RESID 65 (E): N 126.723 126.723 120.583 6.140 RESID 65 (E): HA 4.393 4.393 4.503 -0.110 RESID 65 (E): C 175.346 175.346 176.832 -1.486 RESID 65 (E): CA 56.946 56.946 57.195 -0.249 RESID 65 (E): CB 32.273 32.273 30.903 1.370 RESID 65 (E): H 9.188 9.188 8.889 0.299 RESID 66 (T): N 108.043 108.043 113.564 -5.521 RESID 66 (T): HA 4.393 4.393 4.557 -0.164 RESID 66 (T): C 174.579 174.579 173.661 0.918 RESID 66 (T): CA 59.698 59.698 61.419 -1.721 RESID 66 (T): CB 71.071 71.071 70.822 0.249 RESID 66 (T): H 6.296 6.296 7.540 -1.244 RESID 67 (V): N 112.473 112.473 119.742 -7.269 RESID 67 (V): C 173.027 173.027 173.820 -0.793 RESID 67 (V): CA 58.047 58.047 62.189 -4.142 RESID 67 (V): CB 32.182 32.182 31.815 0.367 RESID 67 (V): H 7.688 7.688 8.779 -1.091 RESID 68 (P): HA 5.430 5.430 4.508 0.922 RESID 68 (P): C 176.405 176.405 175.430 0.975 RESID 68 (P): CA 61.807 61.807 62.531 -0.724 RESID 68 (P): CB 34.841 34.841 32.467 2.374 RESID 69 (A): N 124.309 124.309 121.527 2.782 RESID 69 (A): HA 4.808 4.808 4.644 0.164 RESID 69 (A): C 175.273 175.273 176.413 -1.140 RESID 69 (A): CA 51.351 51.351 51.341 0.010 RESID 69 (A): CB 21.725 21.725 20.515 1.210 RESID 69 (A): H 8.952 8.952 7.905 1.047 RESID 70 (I): N 124.569 124.569 122.512 2.057 RESID 70 (I): HA 4.550 4.550 4.713 -0.163 RESID 70 (I): C 172.553 172.553 174.048 -1.495 RESID 70 (I): CA 62.082 62.082 60.234 1.848 RESID 70 (I): CB 40.069 40.069 41.096 -1.028 RESID 70 (I): H 8.447 8.447 8.366 0.081 RESID 71 (F): N 127.490 127.490 124.670 2.820 RESID 71 (F): HA 5.223 5.223 5.565 -0.342 RESID 71 (F): C 174.798 174.798 174.710 0.088 RESID 71 (F): CA 56.121 56.121 56.180 -0.059 RESID 71 (F): CB 42.087 42.087 43.087 -1.000 RESID 71 (F): H 9.219 9.219 9.235 -0.016 RESID 72 (I): N 118.614 118.614 122.709 -4.095 RESID 72 (I): HA 5.107 5.107 4.939 0.168 RESID 72 (I): C 177.518 177.518 176.102 1.416 RESID 72 (I): CA 60.523 60.523 60.409 0.114 RESID 72 (I): CB 40.987 40.987 40.395 0.592 RESID 72 (I): H 8.715 8.715 9.159 -0.444 RESID 73 (N): N 129.431 129.431 126.780 2.651 RESID 73 (N): HA 4.667 4.667 4.387 0.280 RESID 73 (N): C 175.273 175.273 175.837 -0.564 RESID 73 (N): CA 54.561 54.561 54.445 0.116 RESID 73 (N): CB 37.318 37.318 36.695 0.623 RESID 73 (N): H 10.691 10.691 9.431 1.260 RESID 74 (G): N 104.235 104.235 103.538 0.697 RESID 74 (G): C 172.754 172.754 174.115 -1.361 RESID 74 (G): CA 45.022 45.022 45.532 -0.510 RESID 74 (G): H 9.529 9.529 8.912 0.617 RESID 75 (N): N 119.009 119.009 119.520 -0.511 RESID 75 (N): HA 5.098 5.098 5.075 0.023 RESID 75 (N): C 174.269 174.269 174.036 0.233 RESID 75 (N): CA 51.626 51.626 52.765 -1.139 RESID 75 (N): CB 39.978 39.978 40.781 -0.803 RESID 75 (N): H 8.116 8.116 8.154 -0.038 RESID 76 (F): N 124.901 124.901 123.166 1.735 RESID 76 (F): HA 3.654 3.654 4.694 -1.040 RESID 76 (F): C 175.273 175.273 174.685 0.588 RESID 76 (F): CA 57.863 57.863 56.777 1.086 RESID 76 (F): CB 38.877 38.877 40.020 -1.143 RESID 76 (F): H 9.004 9.004 8.567 0.437 RESID 77 (I): N 126.459 126.459 126.061 0.398 RESID 77 (I): C 174.506 174.506 172.902 1.604 RESID 77 (I): CA 58.505 58.505 59.747 -1.242 RESID 77 (I): CB 37.410 37.410 42.147 -4.737 RESID 77 (I): H 8.161 8.161 8.168 -0.007 RESID 78 (G): C 172.005 172.005 173.109 -1.104 RESID 78 (G): CA 43.555 43.555 44.443 -0.888 RESID 79 (G): N 109.745 109.745 111.337 -1.592 RESID 79 (G): C 174.981 174.981 174.075 0.906 RESID 79 (G): CA 43.463 43.463 45.541 -2.078 RESID 79 (G): H 9.114 9.114 7.971 1.143 RESID 80 (C): N 120.764 120.764 120.527 0.237 RESID 80 (C): C 176.533 176.533 176.774 -0.241 RESID 80 (C): CA 63.825 63.825 62.325 1.500 RESID 80 (C): CB 26.770 26.770 28.102 -1.332 RESID 80 (C): H 8.571 8.571 8.727 -0.156 RESID 81 (S): HA 3.903 3.903 4.203 -0.300 RESID 81 (S): C 177.318 177.318 175.712 1.606 RESID 81 (S): CA 61.440 61.440 61.532 -0.092 RESID 82 (D): N 122.226 122.226 121.996 0.230 RESID 82 (D): HA 4.351 4.351 4.390 -0.039 RESID 82 (D): C 177.993 177.993 178.106 -0.113 RESID 82 (D): CA 57.129 57.129 57.003 0.126 RESID 82 (D): CB 41.537 41.537 40.505 1.032 RESID 82 (D): H 7.060 7.060 8.230 -1.170 RESID 83 (L): N 121.542 121.542 119.990 1.552 RESID 83 (L): HA 3.787 3.787 4.026 -0.239 RESID 83 (L): C 177.957 177.957 178.165 -0.208 RESID 83 (L): CA 57.863 57.863 57.933 -0.070 RESID 83 (L): CB 42.087 42.087 41.996 0.091 RESID 83 (L): H 7.793 7.793 7.604 0.189 RESID 84 (E): N 117.702 117.702 119.031 -1.329 RESID 84 (E): HA 3.820 3.820 3.897 -0.077 RESID 84 (E): C 179.161 179.161 178.724 0.437 RESID 84 (E): CA 59.698 59.698 59.394 0.304 RESID 84 (E): CB 29.522 29.522 29.388 0.134 RESID 84 (E): H 8.432 8.432 7.537 0.895 RESID 85 (A): N 122.903 122.903 122.293 0.610 RESID 85 (A): HA 4.177 4.177 4.082 0.095 RESID 85 (A): C 179.892 179.892 179.671 0.221 RESID 85 (A): CA 55.295 55.295 55.200 0.095 RESID 85 (A): CB 17.781 17.781 18.223 -0.442 RESID 85 (A): H 7.890 7.890 8.558 -0.668 RESID 86 (L): N 118.087 118.087 118.506 -0.419 RESID 86 (L): HA 4.019 4.019 3.931 0.088 RESID 86 (L): C 179.764 179.764 178.650 1.114 RESID 86 (L): CA 57.680 57.680 57.279 0.401 RESID 86 (L): CB 42.821 42.821 41.538 1.283 RESID 86 (L): H 7.567 7.567 7.613 -0.046 RESID 87 (D): N 119.239 119.239 120.246 -1.007 RESID 87 (D): HA 4.501 4.501 4.388 0.113 RESID 87 (D): C 179.563 179.563 179.233 0.330 RESID 87 (D): CA 56.854 56.854 57.334 -0.480 RESID 87 (D): CB 41.996 41.996 40.905 1.091 RESID 87 (D): H 7.985 7.985 7.652 0.333 RESID 88 (K): N 121.741 121.741 119.556 2.185 RESID 88 (K): HA 4.036 4.036 4.190 -0.154 RESID 88 (K): C 178.778 178.778 178.399 0.379 RESID 88 (K): CA 59.147 59.147 58.006 1.141 RESID 88 (K): CB 32.182 32.182 32.295 -0.114 RESID 88 (K): H 8.461 8.461 8.239 0.222 RESID 89 (E): N 115.496 115.496 117.699 -2.203 RESID 89 (E): HA 4.310 4.310 4.287 0.023 RESID 89 (E): C 176.806 176.806 177.138 -0.332 RESID 89 (E): CA 56.212 56.212 56.346 -0.134 RESID 89 (E): CB 30.347 30.347 29.919 0.428 RESID 89 (E): H 7.838 7.838 7.707 0.131 RESID 90 (G): N 108.622 108.622 107.261 1.361 RESID 90 (G): C 175.985 175.985 175.148 0.837 RESID 90 (G): CA 46.215 46.215 46.066 0.149 RESID 90 (G): H 7.992 7.992 7.844 0.148 RESID 91 (K): N 117.355 117.355 119.464 -2.109 RESID 91 (K): HA 4.326 4.326 4.404 -0.078 RESID 91 (K): C 177.518 177.518 177.457 0.061 RESID 91 (K): CA 56.487 56.487 56.662 -0.175 RESID 91 (K): CB 35.117 35.117 32.771 2.346 RESID 91 (K): H 8.047 8.047 7.731 0.316 RESID 92 (L): N 121.641 121.641 121.031 0.610 RESID 92 (L): HA 3.953 3.953 4.065 -0.112 RESID 92 (L): C 177.518 177.518 177.605 -0.087 RESID 92 (L): CA 57.496 57.496 57.695 -0.199 RESID 92 (L): CB 41.170 41.170 41.847 -0.677 RESID 92 (L): H 7.582 7.582 7.643 -0.061 RESID 93 (D): N 118.032 118.032 119.028 -0.996 RESID 93 (D): HA 4.218 4.218 4.337 -0.119 RESID 93 (D): C 179.344 179.344 178.497 0.847 RESID 93 (D): CA 57.955 57.955 58.746 -0.791 RESID 93 (D): CB 39.886 39.886 39.950 -0.064 RESID 93 (D): H 8.194 8.194 8.701 -0.507 RESID 94 (G): N 107.012 107.012 107.694 -0.682 RESID 94 (G): C 176.368 176.368 176.554 -0.186 RESID 94 (G): CA 46.398 46.398 46.700 -0.302 RESID 94 (G): H 8.271 8.271 7.766 0.505 RESID 95 (L): N 120.472 120.472 122.637 -2.165 RESID 95 (L): HA 4.252 4.252 4.088 0.164 RESID 95 (L): C 178.285 178.285 177.969 0.316 RESID 95 (L): CA 56.487 56.487 56.790 -0.303 RESID 95 (L): CB 42.729 42.729 42.007 0.722 RESID 95 (L): H 7.475 7.475 7.492 -0.017 RESID 96 (L): N 116.181 116.181 115.255 0.926 RESID 96 (L): HA 4.260 4.260 4.112 0.148 RESID 96 (L): C 176.186 176.186 176.966 -0.780 RESID 96 (L): CA 54.561 54.561 55.334 -0.773 RESID 96 (L): CB 42.271 42.271 41.671 0.600 RESID 96 (L): H 7.394 7.394 7.670 -0.276 N HA C CA CB H RESID 6 (I): 1.661 -0.142 0.021 0.730 -0.547 0.750 RESID 7 (A): -0.285 0.016 0.968 0.746 0.204 -0.262 RESID 8 (S): -3.106 -0.019 0.469 -0.324 -0.318 0.072 RESID 9 (M): 0.353 -0.009 2.482 0.435 2.537 0.052 RESID 10 (I): -2.856 0.013 -2.713 2.560 1.951 0.667 RESID 11 (K): -1.530 0.223 -0.321 -2.013 0.014 -0.783 RESID 12 (G): -1.387 ----- -1.942 1.033 ----- -0.216 RESID 13 (N): -0.788 -0.462 -0.200 -2.126 -0.912 -0.177 RESID 14 (K): 1.540 -0.092 0.189 1.718 -1.998 0.001 RESID 15 (V): 1.418 -0.146 0.139 0.008 -2.879 -0.164 RESID 16 (V): 3.192 -0.146 -0.410 1.117 -0.234 -0.132 RESID 17 (V): 2.597 0.014 -0.739 -0.162 -0.666 -0.383 RESID 18 (F): 1.943 0.057 0.131 0.721 -1.907 0.247 RESID 19 (S): 3.753 0.120 0.188 0.486 2.855 0.114 RESID 20 (W): -0.847 0.977 2.921 -2.563 1.183 0.322 RESID 21 (V): 3.579 ----- 0.946 4.257 0.458 1.894 RESID 22 (T): ----- -0.015 1.013 -1.435 -0.366 ----- RESID 23 (C): 1.439 ----- 1.456 1.049 1.941 -1.369 RESID 24 (P): ----- -0.009 3.491 -0.054 0.997 ----- RESID 25 (Y): 8.386 -0.233 0.602 1.778 0.399 2.252 RESID 26 (C): 9.122 -0.214 -0.389 0.829 1.490 1.037 RESID 27 (V): 0.485 -0.132 1.651 0.240 0.606 0.633 RESID 28 (R): 0.726 -0.027 0.227 -0.049 0.778 -0.649 RESID 29 (A): 0.023 -0.086 -0.530 0.187 0.128 0.363 RESID 30 (E): -1.581 -0.378 -1.123 0.932 -0.055 0.079 RESID 31 (K): -0.508 -0.106 0.778 -0.019 -0.051 0.035 RESID 32 (L): 0.645 -0.054 0.715 0.724 1.017 0.030 RESID 33 (L): -0.955 0.050 0.316 -0.165 1.011 -0.571 RESID 34 (H): 0.812 0.271 -0.489 0.107 0.169 1.150 RESID 35 (A): -2.465 0.075 -0.491 -0.973 -0.613 -0.575 RESID 36 (R): 0.502 -0.258 0.389 0.513 2.734 -0.374 RESID 37 (T): 6.535 0.770 -3.029 -3.001 2.146 0.201 RESID 38 (K): -0.842 0.504 2.355 0.001 0.749 0.301 RESID 39 (D): 2.223 0.446 -2.240 -0.932 -0.104 0.298 RESID 40 (I): -7.984 0.332 -0.410 -2.006 0.192 -0.414 RESID 41 (T): 1.744 -0.362 -0.862 0.580 1.556 0.294 RESID 42 (V): -0.655 -0.471 -0.327 0.348 -0.271 -0.106 RESID 43 (H): -1.663 -0.197 1.043 0.183 -0.365 -0.031 RESID 44 (Y): -0.994 0.251 1.307 1.341 -0.762 -0.108 RESID 45 (V): 1.726 0.564 0.218 -0.236 0.108 1.048 RESID 46 (D): -2.591 0.240 -0.021 -1.122 -4.192 2.528 RESID 47 (K): 0.831 0.412 -1.257 -2.073 -0.423 0.077 RESID 48 (M): -1.583 ----- 0.737 0.774 4.042 -0.518 RESID 49 (S): ----- 0.060 0.466 1.017 ----- ----- RESID 50 (E): -1.047 0.539 -1.479 -0.810 -1.266 2.138 RESID 51 (G): 1.209 ----- -0.412 1.772 ----- -0.052 RESID 52 (E): -0.430 0.113 1.211 -0.246 -0.442 0.804 RESID 53 (Q): 4.426 -0.014 0.940 0.373 -1.022 0.032 RESID 54 (L): 1.210 -0.071 0.455 0.901 -0.482 0.783 RESID 55 (R): -2.411 -0.164 1.717 1.028 -0.377 -0.297 RESID 56 (G): 2.962 ----- 0.359 -0.001 ----- 0.096 RESID 57 (E): 2.769 0.012 1.143 0.763 0.997 0.711 RESID 58 (I): 0.902 -0.164 0.373 0.301 0.393 0.733 RESID 59 (Y): 0.738 -0.237 -0.098 0.394 -0.778 -0.219 RESID 60 (Q): 2.184 -0.320 -0.710 0.051 0.471 0.097 RESID 61 (A): -3.190 -0.030 0.206 0.032 0.941 0.324 RESID 62 (Y): -0.834 -0.097 -0.120 0.677 -0.137 -0.170 RESID 63 (K): 2.036 0.546 -0.799 -0.257 -1.226 0.212 RESID 64 (H): 3.657 0.397 1.337 1.177 1.290 -0.749 RESID 65 (E): 6.140 -0.110 -1.486 -0.249 1.370 0.299 RESID 66 (T): -5.521 -0.164 0.918 -1.721 0.249 -1.244 RESID 67 (V): -7.269 ----- -0.793 -4.142 0.367 -1.091 RESID 68 (P): ----- 0.922 0.975 -0.724 2.374 ----- RESID 69 (A): 2.782 0.164 -1.140 0.010 1.210 1.047 RESID 70 (I): 2.057 -0.163 -1.495 1.848 -1.028 0.081 RESID 71 (F): 2.820 -0.342 0.088 -0.059 -1.000 -0.016 RESID 72 (I): -4.095 0.168 1.416 0.114 0.592 -0.444 RESID 73 (N): 2.651 0.280 -0.564 0.116 0.623 1.260 RESID 74 (G): 0.697 ----- -1.361 -0.510 ----- 0.617 RESID 75 (N): -0.511 0.023 0.233 -1.139 -0.803 -0.038 RESID 76 (F): 1.735 -1.040 0.588 1.086 -1.143 0.437 RESID 77 (I): 0.398 ----- 1.604 -1.242 -4.737 -0.007 RESID 78 (G): ----- ----- -1.104 -0.888 ----- ----- RESID 79 (G): -1.592 ----- 0.906 -2.078 ----- 1.143 RESID 80 (C): 0.237 ----- -0.241 1.500 -1.332 -0.156 RESID 81 (S): ----- -0.300 1.606 -0.092 ----- ----- RESID 82 (D): 0.230 -0.039 -0.113 0.126 1.032 -1.170 RESID 83 (L): 1.552 -0.239 -0.208 -0.070 0.091 0.189 RESID 84 (E): -1.329 -0.077 0.437 0.304 0.134 0.895 RESID 85 (A): 0.610 0.095 0.221 0.095 -0.442 -0.668 RESID 86 (L): -0.419 0.088 1.114 0.401 1.283 -0.046 RESID 87 (D): -1.007 0.113 0.330 -0.480 1.091 0.333 RESID 88 (K): 2.185 -0.154 0.379 1.141 -0.114 0.222 RESID 89 (E): -2.203 0.023 -0.332 -0.134 0.428 0.131 RESID 90 (G): 1.361 ----- 0.837 0.149 ----- 0.148 RESID 91 (K): -2.109 -0.078 0.061 -0.175 2.346 0.316 RESID 92 (L): 0.610 -0.112 -0.087 -0.199 -0.677 -0.061 RESID 93 (D): -0.996 -0.119 0.847 -0.791 -0.064 -0.507 RESID 94 (G): -0.682 ----- -0.186 -0.302 ----- 0.505 RESID 95 (L): -2.165 0.164 0.316 -0.303 0.722 -0.017 RESID 96 (L): 0.926 0.148 -0.780 -0.773 0.600 -0.276 DATA CS_STAT_INFO N RMS: 2.784 ppm Count: 85 Average Difference: -0.399 +/- 2.772 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 94 Average Difference: -0.047 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 1.112 ppm Count: 92 Average Difference: -0.169 +/- 1.105 ppm DATA CS_STAT_INFO CA RMS: 1.213 ppm Count: 92 Average Difference: -0.053 +/- 1.219 ppm DATA CS_STAT_INFO CB RMS: 1.390 ppm Count: 82 Average Difference: -0.158 +/- 1.390 ppm DATA CS_STAT_INFO HN RMS: 0.720 ppm Count: 85 Average Difference: -0.164 +/- 0.705 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 5 (S): HA 4.492 4.492 3.918 0.574 RESID 5 (S): C 176.496 176.496 176.300 0.196 RESID 5 (S): CA 59.422 59.422 60.580 -1.158 RESID 5 (S): CB 64.100 64.100 62.251 1.849 RESID 6 (I): N 120.626 120.626 119.852 0.774 RESID 6 (I): HA 3.811 3.811 4.023 -0.212 RESID 6 (I): C 176.952 176.952 177.073 -0.121 RESID 6 (I): CA 64.100 64.100 63.499 0.601 RESID 6 (I): CB 37.410 37.410 37.724 -0.314 RESID 6 (I): H 9.168 9.168 8.138 1.030 RESID 7 (A): N 122.320 122.320 123.103 -0.783 RESID 7 (A): HA 3.894 3.894 3.862 0.032 RESID 7 (A): C 179.837 179.837 179.341 0.496 RESID 7 (A): CA 55.203 55.203 55.227 -0.024 RESID 7 (A): CB 18.148 18.148 17.874 0.274 RESID 7 (A): H 7.882 7.882 7.871 0.011 RESID 8 (S): N 110.329 110.329 114.077 -3.748 RESID 8 (S): HA 4.227 4.227 4.159 0.068 RESID 8 (S): C 177.409 177.409 176.467 0.942 RESID 8 (S): CA 60.156 60.156 61.031 -0.875 RESID 8 (S): CB 62.908 62.908 62.925 -0.017 RESID 8 (S): H 7.647 7.647 7.914 -0.267 RESID 9 (M): N 122.133 122.133 118.678 3.455 RESID 9 (M): HA 4.127 4.127 4.175 -0.048 RESID 9 (M): C 180.841 180.841 177.615 3.226 RESID 9 (M): CA 59.147 59.147 58.563 0.584 RESID 9 (M): CB 35.025 35.025 32.791 2.233 RESID 9 (M): H 7.787 7.787 7.648 0.139 RESID 10 (I): N 115.009 115.009 117.725 -2.716 RESID 10 (I): HA 3.762 3.762 3.830 -0.068 RESID 10 (I): C 174.981 174.981 177.565 -2.584 RESID 10 (I): CA 65.293 65.293 63.498 1.795 RESID 10 (I): CB 37.776 37.776 37.167 0.609 RESID 10 (I): H 8.315 8.315 7.323 0.992 RESID 11 (K): N 117.153 117.153 118.218 -1.065 RESID 11 (K): HA 4.509 4.509 4.325 0.184 RESID 11 (K): C 177.774 177.774 177.389 0.385 RESID 11 (K): CA 55.479 55.479 57.120 -1.641 RESID 11 (K): CB 32.273 32.273 31.749 0.524 RESID 11 (K): H 6.877 6.877 7.570 -0.693 RESID 12 (G): N 106.134 106.134 107.017 -0.883 RESID 12 (G): C 172.553 172.553 174.778 -2.225 RESID 12 (G): CA 46.306 46.306 45.208 1.098 RESID 12 (G): H 7.757 7.757 7.884 -0.127 RESID 13 (N): N 115.402 115.402 117.142 -1.740 RESID 13 (N): HA 4.592 4.592 4.917 -0.325 RESID 13 (N): C 174.068 174.068 174.478 -0.410 RESID 13 (N): CA 50.159 50.159 52.154 -1.995 RESID 13 (N): CB 40.895 40.895 41.466 -0.571 RESID 13 (N): H 7.214 7.214 7.517 -0.303 RESID 14 (K): N 122.033 122.033 121.706 0.327 RESID 14 (K): HA 4.069 4.069 4.310 -0.241 RESID 14 (K): C 176.533 176.533 176.001 0.532 RESID 14 (K): CA 59.973 59.973 58.724 1.249 RESID 14 (K): CB 31.540 31.540 33.408 -1.868 RESID 14 (K): H 8.351 8.351 8.581 -0.230 RESID 15 (V): N 117.450 117.450 117.403 0.047 RESID 15 (V): HA 5.024 5.024 5.079 -0.055 RESID 15 (V): C 174.543 174.543 174.388 0.155 RESID 15 (V): CA 60.340 60.340 59.953 0.387 RESID 15 (V): CB 32.732 32.732 34.242 -1.510 RESID 15 (V): H 8.021 8.021 7.745 0.276 RESID 16 (V): N 128.604 128.604 127.257 1.347 RESID 16 (V): HA 4.891 4.891 5.140 -0.249 RESID 16 (V): C 173.922 173.922 174.577 -0.655 RESID 16 (V): CA 61.349 61.349 60.176 1.173 RESID 16 (V): CB 35.208 35.208 35.255 -0.047 RESID 16 (V): H 8.909 8.909 8.960 -0.051 RESID 17 (V): N 126.814 126.814 125.506 1.308 RESID 17 (V): HA 5.015 5.015 5.042 -0.027 RESID 17 (V): C 173.593 173.593 174.264 -0.671 RESID 17 (V): CA 59.881 59.881 60.869 -0.988 RESID 17 (V): CB 35.483 35.483 35.849 -0.366 RESID 17 (V): H 8.359 8.359 8.509 -0.150 RESID 18 (F): N 125.697 125.697 124.873 0.824 RESID 18 (F): HA 5.414 5.414 5.502 -0.088 RESID 18 (F): C 175.364 175.364 175.307 0.057 RESID 18 (F): CA 57.129 57.129 56.421 0.708 RESID 18 (F): CB 39.336 39.336 41.635 -2.299 RESID 18 (F): H 9.015 9.015 9.381 -0.366 RESID 19 (S): N 120.570 120.570 116.306 4.264 RESID 19 (S): HA 5.215 5.215 4.837 0.378 RESID 19 (S): C 173.539 173.539 172.287 1.252 RESID 19 (S): CA 57.863 57.863 57.290 0.573 RESID 19 (S): CB 69.512 69.512 66.303 3.209 RESID 19 (S): H 9.137 9.137 8.770 0.367 RESID 20 (W): N 122.520 122.520 121.796 0.724 RESID 20 (W): HA 5.945 5.945 5.217 0.728 RESID 20 (W): C 178.030 178.030 175.821 2.209 RESID 20 (W): CA 54.011 54.011 55.575 -1.565 RESID 20 (W): CB 33.190 33.190 31.421 1.769 RESID 20 (W): H 8.520 8.520 8.790 -0.270 RESID 21 (V): N 124.864 124.864 120.027 4.837 RESID 21 (V): C 177.208 177.208 176.269 0.939 RESID 21 (V): CA 65.384 65.384 62.495 2.889 RESID 21 (V): CB 32.273 32.273 31.664 0.609 RESID 21 (V): H 9.956 9.956 8.180 1.776 RESID 22 (T): HA 4.542 4.542 4.565 -0.023 RESID 22 (T): C 174.269 174.269 173.480 0.789 RESID 22 (T): CA 60.982 60.982 60.690 0.292 RESID 22 (T): CB 69.237 69.237 70.136 -0.899 RESID 23 (C): N 127.689 127.689 125.440 2.249 RESID 23 (C): C 175.054 175.054 174.034 1.020 RESID 23 (C): CA 56.396 56.396 56.110 0.286 RESID 23 (C): CB 32.273 32.273 29.856 2.417 RESID 23 (C): H 7.013 7.013 8.336 -1.323 RESID 24 (P): HA 4.301 4.301 4.198 0.103 RESID 24 (P): C 180.202 180.202 176.551 3.651 RESID 24 (P): CA 64.467 64.467 64.623 -0.156 RESID 24 (P): CB 32.182 32.182 31.465 0.717 RESID 25 (Y): N 126.810 126.810 114.707 12.103 RESID 25 (Y): HA 4.310 4.310 4.374 -0.064 RESID 25 (Y): C 178.632 178.632 177.622 1.010 RESID 25 (Y): CA 61.715 61.715 59.828 1.887 RESID 25 (Y): CB 37.776 37.776 37.893 -0.117 RESID 25 (Y): H 9.569 9.569 7.457 2.112 RESID 26 (C): N 127.984 127.984 119.622 8.362 RESID 26 (C): HA 4.019 4.019 4.219 -0.200 RESID 26 (C): C 176.642 176.642 176.653 -0.011 RESID 26 (C): CA 64.559 64.559 61.939 2.620 RESID 26 (C): CB 28.238 28.238 26.595 1.643 RESID 26 (C): H 9.239 9.239 7.874 1.365 RESID 27 (V): N 121.054 121.054 120.554 0.500 RESID 27 (V): HA 3.587 3.587 3.694 -0.107 RESID 27 (V): C 178.614 178.614 177.369 1.245 RESID 27 (V): CA 66.760 66.760 66.371 0.390 RESID 27 (V): CB 32.090 32.090 31.594 0.496 RESID 27 (V): H 8.402 8.402 7.688 0.714 RESID 28 (R): N 119.686 119.686 118.845 0.841 RESID 28 (R): HA 3.961 3.961 3.980 -0.019 RESID 28 (R): C 178.742 178.742 178.510 0.232 RESID 28 (R): CA 59.606 59.606 59.721 -0.115 RESID 28 (R): CB 30.622 30.622 29.912 0.710 RESID 28 (R): H 7.655 7.655 8.247 -0.592 RESID 29 (A): N 122.324 122.324 122.706 -0.382 RESID 29 (A): HA 4.011 4.011 4.139 -0.128 RESID 29 (A): C 178.906 178.906 179.641 -0.735 RESID 29 (A): CA 55.112 55.112 55.011 0.101 RESID 29 (A): CB 18.607 18.607 18.444 0.163 RESID 29 (A): H 8.175 8.175 8.191 -0.016 RESID 30 (E): N 117.151 117.151 118.509 -1.358 RESID 30 (E): HA 3.537 3.537 3.965 -0.428 RESID 30 (E): C 178.030 178.030 179.083 -1.053 RESID 30 (E): CA 60.615 60.615 59.849 0.766 RESID 30 (E): CB 29.522 29.522 29.548 -0.026 RESID 30 (E): H 8.689 8.689 8.577 0.112 RESID 31 (K): N 119.597 119.597 119.941 -0.344 RESID 31 (K): HA 4.036 4.036 4.086 -0.050 RESID 31 (K): C 179.746 179.746 179.241 0.505 RESID 31 (K): CA 59.789 59.789 59.432 0.357 RESID 31 (K): CB 32.548 32.548 32.542 0.006 RESID 31 (K): H 8.359 8.359 7.904 0.456 RESID 32 (L): N 121.147 121.147 121.206 -0.059 RESID 32 (L): HA 4.052 4.052 4.131 -0.079 RESID 32 (L): C 179.198 179.198 178.714 0.484 RESID 32 (L): CA 58.505 58.505 57.432 1.073 RESID 32 (L): CB 42.179 42.179 41.746 0.433 RESID 32 (L): H 7.610 7.610 7.658 -0.048 RESID 33 (L): N 118.120 118.120 119.054 -0.934 RESID 33 (L): HA 3.762 3.762 3.796 -0.034 RESID 33 (L): C 179.234 179.234 178.968 0.266 RESID 33 (L): CA 58.414 58.414 58.561 -0.147 RESID 33 (L): CB 42.454 42.454 41.301 1.153 RESID 33 (L): H 7.904 7.904 8.594 -0.690 RESID 34 (H): N 117.939 117.939 117.726 0.213 RESID 34 (H): HA 4.633 4.633 4.303 0.330 RESID 34 (H): C 176.879 176.879 178.001 -1.122 RESID 34 (H): CA 59.422 59.422 60.087 -0.665 RESID 34 (H): CB 30.072 30.072 29.919 0.153 RESID 34 (H): H 8.876 8.876 8.255 0.621 RESID 35 (A): N 118.133 118.133 121.138 -3.005 RESID 35 (A): HA 4.285 4.285 4.242 0.043 RESID 35 (A): C 178.395 178.395 178.652 -0.257 RESID 35 (A): CA 53.185 53.185 54.188 -1.003 RESID 35 (A): CB 18.515 18.515 18.734 -0.219 RESID 35 (A): H 7.229 7.229 7.990 -0.761 RESID 36 (R): N 115.692 115.692 115.155 0.537 RESID 36 (R): HA 4.442 4.442 4.698 -0.256 RESID 36 (R): C 175.693 175.693 175.400 0.293 RESID 36 (R): CA 54.745 54.745 54.029 0.716 RESID 36 (R): CB 32.548 32.548 29.922 2.626 RESID 36 (R): H 7.647 7.647 7.810 -0.163 RESID 37 (T): N 114.964 114.964 110.435 4.529 RESID 37 (T): HA 4.651 4.651 3.803 0.848 RESID 37 (T): C 170.636 170.636 173.868 -3.232 RESID 37 (T): CA 60.523 60.523 63.954 -3.431 RESID 37 (T): CB 68.870 68.870 66.989 1.881 RESID 37 (T): H 8.087 8.087 7.866 0.221 RESID 38 (K): N 121.835 121.835 121.802 0.033 RESID 38 (K): HA 4.667 4.667 4.156 0.511 RESID 38 (K): C 178.139 178.139 175.393 2.746 RESID 38 (K): CA 55.295 55.295 55.454 -0.159 RESID 38 (K): CB 32.732 32.732 32.197 0.534 RESID 38 (K): H 8.299 8.299 7.919 0.380 RESID 39 (D): N 128.517 128.517 126.579 1.938 RESID 39 (D): HA 4.883 4.883 4.524 0.359 RESID 39 (D): C 172.754 172.754 174.838 -2.084 RESID 39 (D): CA 54.103 54.103 54.031 0.073 RESID 39 (D): CB 40.987 40.987 41.106 -0.119 RESID 39 (D): H 8.823 8.823 8.269 0.554 RESID 40 (I): N 116.959 116.959 124.773 -7.814 RESID 40 (I): HA 5.273 5.273 4.942 0.331 RESID 40 (I): C 174.470 174.470 174.984 -0.514 RESID 40 (I): CA 57.038 57.038 58.835 -1.797 RESID 40 (I): CB 41.720 41.720 41.296 0.424 RESID 40 (I): H 7.273 7.273 7.678 -0.405 RESID 41 (T): N 125.545 125.545 123.577 1.968 RESID 41 (T): HA 4.260 4.260 4.671 -0.411 RESID 41 (T): C 171.476 171.476 172.316 -0.840 RESID 41 (T): CA 61.807 61.807 61.209 0.598 RESID 41 (T): CB 72.172 72.172 71.265 0.907 RESID 41 (T): H 8.564 8.564 8.422 0.142 RESID 42 (V): N 126.913 126.913 126.658 0.255 RESID 42 (V): HA 4.243 4.243 4.766 -0.523 RESID 42 (V): C 174.086 174.086 174.123 -0.037 RESID 42 (V): CA 60.248 60.248 59.365 0.883 RESID 42 (V): CB 32.824 32.824 33.776 -0.952 RESID 42 (V): H 8.271 8.271 8.492 -0.221 RESID 43 (H): N 127.392 127.392 129.005 -1.613 RESID 43 (H): HA 4.567 4.567 4.753 -0.186 RESID 43 (H): C 174.543 174.543 173.799 0.744 RESID 43 (H): CA 54.103 54.103 54.518 -0.415 RESID 43 (H): CB 31.815 31.815 30.913 0.902 RESID 43 (H): H 8.829 8.829 8.790 0.039 RESID 44 (Y): N 126.221 126.221 127.682 -1.461 RESID 44 (Y): HA 5.206 5.206 4.894 0.312 RESID 44 (Y): C 177.865 177.865 177.328 0.537 RESID 44 (Y): CA 57.313 57.313 57.920 -0.607 RESID 44 (Y): CB 35.850 35.850 37.043 -1.193 RESID 44 (Y): H 8.938 8.938 8.877 0.061 RESID 45 (V): N 120.086 120.086 121.837 -1.751 RESID 45 (V): HA 4.351 4.351 4.187 0.164 RESID 45 (V): C 176.952 176.952 177.510 -0.558 RESID 45 (V): CA 63.917 63.917 64.785 -0.868 RESID 45 (V): CB 31.264 31.264 31.902 -0.638 RESID 45 (V): H 9.037 9.037 8.364 0.673 RESID 46 (D): N 118.427 118.427 120.793 -2.366 RESID 46 (D): HA 4.409 4.409 4.466 -0.057 RESID 46 (D): C 176.989 176.989 177.508 -0.519 RESID 46 (D): CA 54.745 54.745 56.358 -1.613 RESID 46 (D): CB 36.859 36.859 40.690 -3.831 RESID 46 (D): H 10.711 10.711 8.385 2.326 RESID 47 (K): N 119.396 119.396 117.813 1.583 RESID 47 (K): HA 4.542 4.542 4.270 0.272 RESID 47 (K): C 176.350 176.350 176.676 -0.326 RESID 47 (K): CA 55.020 55.020 57.156 -2.136 RESID 47 (K): CB 32.640 32.640 33.212 -0.572 RESID 47 (K): H 7.801 7.801 7.968 -0.167 RESID 48 (M): N 118.957 118.957 115.253 3.704 RESID 48 (M): C 177.500 177.500 176.170 1.330 RESID 48 (M): CA 54.928 54.928 54.710 0.218 RESID 48 (M): CB 36.492 36.492 34.966 1.526 RESID 48 (M): H 7.331 7.331 7.651 -0.320 RESID 49 (S): HA 4.260 4.260 4.245 0.015 RESID 49 (S): C 176.898 176.898 176.435 0.463 RESID 49 (S): CA 61.899 61.899 61.488 0.411 RESID 50 (E): N 121.350 121.350 123.008 -1.658 RESID 50 (E): HA 4.750 4.750 4.119 0.631 RESID 50 (E): C 176.971 176.971 178.310 -1.339 RESID 50 (E): CA 56.487 56.487 58.039 -1.552 RESID 50 (E): CB 28.238 28.238 29.280 -1.042 RESID 50 (E): H 10.024 10.024 8.799 1.225 RESID 51 (G): N 109.546 109.546 107.431 2.115 RESID 51 (G): C 175.602 175.602 176.046 -0.444 RESID 51 (G): CA 48.875 48.875 47.177 1.698 RESID 51 (G): H 8.124 8.124 7.907 0.217 RESID 52 (E): N 120.614 120.614 121.417 -0.803 RESID 52 (E): HA 4.202 4.202 4.166 0.036 RESID 52 (E): C 180.056 180.056 178.605 1.451 RESID 52 (E): CA 59.422 59.422 59.287 0.135 RESID 52 (E): CB 28.971 28.971 29.518 -0.547 RESID 52 (E): H 8.821 8.821 7.927 0.894 RESID 53 (Q): N 123.591 123.591 119.464 4.127 RESID 53 (Q): HA 4.144 4.144 4.142 0.002 RESID 53 (Q): C 179.600 179.600 178.431 1.169 RESID 53 (Q): CA 59.056 59.056 58.614 0.442 RESID 53 (Q): CB 27.687 27.687 28.721 -1.034 RESID 53 (Q): H 8.117 8.117 7.646 0.471 RESID 54 (L): N 120.960 120.960 120.348 0.612 RESID 54 (L): HA 4.011 4.011 3.945 0.066 RESID 54 (L): C 179.417 179.417 178.936 0.481 RESID 54 (L): CA 57.863 57.863 57.323 0.540 RESID 54 (L): CB 40.436 40.436 40.857 -0.421 RESID 54 (L): H 8.249 8.249 8.275 -0.026 RESID 55 (R): N 118.038 118.038 119.700 -1.662 RESID 55 (R): HA 3.795 3.795 3.927 -0.132 RESID 55 (R): C 180.439 180.439 178.572 1.867 RESID 55 (R): CA 60.615 60.615 59.671 0.944 RESID 55 (R): CB 29.522 29.522 30.030 -0.508 RESID 55 (R): H 8.402 8.402 8.484 -0.082 RESID 56 (G): N 110.675 110.675 107.968 2.707 RESID 56 (G): C 176.350 176.350 176.212 0.138 RESID 56 (G): CA 47.224 47.224 47.179 0.044 RESID 56 (G): H 8.376 8.376 8.236 0.140 RESID 57 (E): N 124.469 124.469 122.460 2.009 RESID 57 (E): HA 4.077 4.077 4.041 0.036 RESID 57 (E): C 180.184 180.184 179.262 0.922 RESID 57 (E): CA 59.606 59.606 58.924 0.682 RESID 57 (E): CB 29.980 29.980 29.075 0.905 RESID 57 (E): H 8.146 8.146 7.787 0.359 RESID 58 (I): N 121.352 121.352 120.086 1.266 RESID 58 (I): HA 3.687 3.687 3.783 -0.096 RESID 58 (I): C 178.030 178.030 177.731 0.299 RESID 58 (I): CA 65.568 65.568 65.228 0.340 RESID 58 (I): CB 38.327 38.327 37.952 0.375 RESID 58 (I): H 8.201 8.201 7.375 0.826 RESID 59 (Y): N 121.934 121.934 121.084 0.850 RESID 59 (Y): HA 4.135 4.135 4.236 -0.101 RESID 59 (Y): C 178.322 178.322 178.351 -0.029 RESID 59 (Y): CA 61.991 61.991 61.804 0.187 RESID 59 (Y): CB 37.960 37.960 38.703 -0.743 RESID 59 (Y): H 8.256 8.256 8.326 -0.070 RESID 60 (Q): N 119.694 119.694 118.606 1.088 RESID 60 (Q): HA 3.679 3.679 3.853 -0.174 RESID 60 (Q): C 177.336 177.336 177.979 -0.643 RESID 60 (Q): CA 58.780 58.780 59.323 -0.543 RESID 60 (Q): CB 28.513 28.513 28.591 -0.078 RESID 60 (Q): H 8.512 8.512 8.465 0.047 RESID 61 (A): N 117.444 117.444 120.727 -3.283 RESID 61 (A): HA 3.969 3.969 3.945 0.024 RESID 61 (A): C 179.180 179.180 178.851 0.329 RESID 61 (A): CA 53.736 53.736 53.788 -0.051 RESID 61 (A): CB 19.157 19.157 18.343 0.814 RESID 61 (A): H 7.749 7.749 7.282 0.467 RESID 62 (Y): N 113.265 113.265 113.567 -0.302 RESID 62 (Y): HA 4.525 4.525 4.491 0.034 RESID 62 (Y): C 175.036 175.036 175.162 -0.126 RESID 62 (Y): CA 57.313 57.313 56.442 0.871 RESID 62 (Y): CB 38.969 38.969 39.046 -0.077 RESID 62 (Y): H 7.801 7.801 7.759 0.042 RESID 63 (K): N 117.584 117.584 115.756 1.828 RESID 63 (K): HA 3.504 3.504 2.863 0.641 RESID 63 (K): C 173.812 173.812 174.420 -0.608 RESID 63 (K): CA 56.671 56.671 56.763 -0.092 RESID 63 (K): CB 28.513 28.513 29.301 -0.788 RESID 63 (K): H 8.098 8.098 7.549 0.549 RESID 64 (H): N 118.618 118.618 115.299 3.319 RESID 64 (H): HA 4.957 4.957 4.584 0.373 RESID 64 (H): C 175.985 175.985 174.832 1.153 RESID 64 (H): CA 55.754 55.754 55.312 0.442 RESID 64 (H): CB 34.933 34.933 33.055 1.878 RESID 64 (H): H 6.524 6.524 7.405 -0.881 RESID 65 (E): N 126.723 126.723 120.511 6.212 RESID 65 (E): HA 4.393 4.393 4.535 -0.142 RESID 65 (E): C 175.346 175.346 176.493 -1.147 RESID 65 (E): CA 56.946 56.946 57.080 -0.134 RESID 65 (E): CB 32.273 32.273 31.270 1.003 RESID 65 (E): H 9.188 9.188 8.744 0.444 RESID 66 (T): N 108.043 108.043 110.349 -2.306 RESID 66 (T): HA 4.393 4.393 4.598 -0.205 RESID 66 (T): C 174.579 174.579 173.764 0.815 RESID 66 (T): CA 59.698 59.698 60.768 -1.070 RESID 66 (T): CB 71.071 71.071 71.922 -0.851 RESID 66 (T): H 6.296 6.296 7.552 -1.256 RESID 67 (V): N 112.473 112.473 115.617 -3.144 RESID 67 (V): C 173.027 173.027 174.313 -1.286 RESID 67 (V): CA 58.047 58.047 62.340 -4.293 RESID 67 (V): CB 32.182 32.182 31.032 1.150 RESID 67 (V): H 7.688 7.688 8.450 -0.762 RESID 68 (P): HA 5.430 5.430 4.447 0.983 RESID 68 (P): C 176.405 176.405 175.471 0.934 RESID 68 (P): CA 61.807 61.807 62.414 -0.608 RESID 68 (P): CB 34.841 34.841 32.391 2.450 RESID 69 (A): N 124.309 124.309 121.316 2.993 RESID 69 (A): HA 4.808 4.808 4.662 0.146 RESID 69 (A): C 175.273 175.273 176.423 -1.150 RESID 69 (A): CA 51.351 51.351 51.364 -0.013 RESID 69 (A): CB 21.725 21.725 20.319 1.406 RESID 69 (A): H 8.952 8.952 7.996 0.956 RESID 70 (I): N 124.569 124.569 123.011 1.558 RESID 70 (I): HA 4.550 4.550 4.628 -0.078 RESID 70 (I): C 172.553 172.553 174.170 -1.617 RESID 70 (I): CA 62.082 62.082 60.456 1.626 RESID 70 (I): CB 40.069 40.069 41.068 -0.999 RESID 70 (I): H 8.447 8.447 8.217 0.230 RESID 71 (F): N 127.490 127.490 124.119 3.371 RESID 71 (F): HA 5.223 5.223 5.606 -0.383 RESID 71 (F): C 174.798 174.798 174.848 -0.050 RESID 71 (F): CA 56.121 56.121 56.113 0.008 RESID 71 (F): CB 42.087 42.087 43.753 -1.666 RESID 71 (F): H 9.219 9.219 9.267 -0.048 RESID 72 (I): N 118.614 118.614 121.741 -3.127 RESID 72 (I): HA 5.107 5.107 4.995 0.112 RESID 72 (I): C 177.518 177.518 176.048 1.470 RESID 72 (I): CA 60.523 60.523 60.337 0.186 RESID 72 (I): CB 40.987 40.987 40.997 -0.010 RESID 72 (I): H 8.715 8.715 9.120 -0.405 RESID 73 (N): N 129.431 129.431 126.526 2.905 RESID 73 (N): HA 4.667 4.667 4.377 0.290 RESID 73 (N): C 175.273 175.273 175.544 -0.271 RESID 73 (N): CA 54.561 54.561 54.601 -0.040 RESID 73 (N): CB 37.318 37.318 36.680 0.638 RESID 73 (N): H 10.691 10.691 9.482 1.209 RESID 74 (G): N 104.235 104.235 103.541 0.694 RESID 74 (G): C 172.754 172.754 174.086 -1.332 RESID 74 (G): CA 45.022 45.022 45.375 -0.353 RESID 74 (G): H 9.529 9.529 8.704 0.825 RESID 75 (N): N 119.009 119.009 119.855 -0.846 RESID 75 (N): HA 5.098 5.098 5.124 -0.026 RESID 75 (N): C 174.269 174.269 173.818 0.451 RESID 75 (N): CA 51.626 51.626 52.492 -0.866 RESID 75 (N): CB 39.978 39.978 40.345 -0.367 RESID 75 (N): H 8.116 8.116 8.274 -0.158 RESID 76 (F): N 124.901 124.901 123.057 1.844 RESID 76 (F): HA 3.654 3.654 4.548 -0.894 RESID 76 (F): C 175.273 175.273 174.562 0.711 RESID 76 (F): CA 57.863 57.863 56.844 1.018 RESID 76 (F): CB 38.877 38.877 40.079 -1.202 RESID 76 (F): H 9.004 9.004 8.570 0.434 RESID 77 (I): N 126.459 126.459 125.934 0.525 RESID 77 (I): C 174.506 174.506 172.840 1.666 RESID 77 (I): CA 58.505 58.505 58.519 -0.014 RESID 77 (I): CB 37.410 37.410 40.899 -3.489 RESID 77 (I): H 8.161 8.161 8.258 -0.097 RESID 78 (G): C 172.005 172.005 173.354 -1.349 RESID 78 (G): CA 43.555 43.555 43.652 -0.097 RESID 79 (G): N 109.745 109.745 112.857 -3.112 RESID 79 (G): C 174.981 174.981 174.265 0.716 RESID 79 (G): CA 43.463 43.463 44.564 -1.101 RESID 79 (G): H 9.114 9.114 7.859 1.255 RESID 80 (C): N 120.764 120.764 122.003 -1.239 RESID 80 (C): C 176.533 176.533 176.030 0.503 RESID 80 (C): CA 63.825 63.825 61.423 2.401 RESID 80 (C): CB 26.770 26.770 26.627 0.143 RESID 80 (C): H 8.571 8.571 9.034 -0.463 RESID 81 (S): HA 3.903 3.903 4.050 -0.147 RESID 81 (S): C 177.318 177.318 176.188 1.130 RESID 81 (S): CA 61.440 61.440 61.477 -0.037 RESID 82 (D): N 122.226 122.226 122.215 0.011 RESID 82 (D): HA 4.351 4.351 4.434 -0.083 RESID 82 (D): C 177.993 177.993 177.989 0.004 RESID 82 (D): CA 57.129 57.129 56.600 0.529 RESID 82 (D): CB 41.537 41.537 40.632 0.905 RESID 82 (D): H 7.060 7.060 7.811 -0.751 RESID 83 (L): N 121.542 121.542 120.875 0.667 RESID 83 (L): HA 3.787 3.787 3.953 -0.166 RESID 83 (L): C 177.957 177.957 178.289 -0.332 RESID 83 (L): CA 57.863 57.863 57.993 -0.130 RESID 83 (L): CB 42.087 42.087 41.950 0.137 RESID 83 (L): H 7.793 7.793 7.917 -0.124 RESID 84 (E): N 117.702 117.702 119.036 -1.334 RESID 84 (E): HA 3.820 3.820 3.832 -0.012 RESID 84 (E): C 179.161 179.161 178.617 0.544 RESID 84 (E): CA 59.698 59.698 59.461 0.237 RESID 84 (E): CB 29.522 29.522 29.416 0.106 RESID 84 (E): H 8.432 8.432 8.544 -0.112 RESID 85 (A): N 122.903 122.903 121.949 0.954 RESID 85 (A): HA 4.177 4.177 4.082 0.095 RESID 85 (A): C 179.892 179.892 179.527 0.365 RESID 85 (A): CA 55.295 55.295 55.170 0.125 RESID 85 (A): CB 17.781 17.781 18.184 -0.403 RESID 85 (A): H 7.890 7.890 8.095 -0.205 RESID 86 (L): N 118.087 118.087 118.228 -0.141 RESID 86 (L): HA 4.019 4.019 3.946 0.073 RESID 86 (L): C 179.764 179.764 178.479 1.285 RESID 86 (L): CA 57.680 57.680 57.270 0.410 RESID 86 (L): CB 42.821 42.821 41.355 1.466 RESID 86 (L): H 7.567 7.567 7.597 -0.030 RESID 87 (D): N 119.239 119.239 119.029 0.210 RESID 87 (D): HA 4.501 4.501 4.374 0.127 RESID 87 (D): C 179.563 179.563 179.131 0.432 RESID 87 (D): CA 56.854 56.854 57.262 -0.408 RESID 87 (D): CB 41.996 41.996 40.660 1.336 RESID 87 (D): H 7.985 7.985 7.682 0.303 RESID 88 (K): N 121.741 121.741 119.725 2.016 RESID 88 (K): HA 4.036 4.036 4.156 -0.120 RESID 88 (K): C 178.778 178.778 178.540 0.238 RESID 88 (K): CA 59.147 59.147 58.391 0.756 RESID 88 (K): CB 32.182 32.182 32.460 -0.278 RESID 88 (K): H 8.461 8.461 7.887 0.574 RESID 89 (E): N 115.496 115.496 117.360 -1.864 RESID 89 (E): HA 4.310 4.310 4.280 0.030 RESID 89 (E): C 176.806 176.806 177.141 -0.335 RESID 89 (E): CA 56.212 56.212 56.443 -0.231 RESID 89 (E): CB 30.347 30.347 29.903 0.444 RESID 89 (E): H 7.838 7.838 7.757 0.081 RESID 90 (G): N 108.622 108.622 107.371 1.251 RESID 90 (G): C 175.985 175.985 175.326 0.659 RESID 90 (G): CA 46.215 46.215 45.891 0.325 RESID 90 (G): H 7.992 7.992 7.796 0.196 RESID 91 (K): N 117.355 117.355 120.334 -2.979 RESID 91 (K): HA 4.326 4.326 4.384 -0.058 RESID 91 (K): C 177.518 177.518 177.316 0.202 RESID 91 (K): CA 56.487 56.487 57.150 -0.663 RESID 91 (K): CB 35.117 35.117 32.660 2.458 RESID 91 (K): H 8.047 8.047 7.797 0.250 RESID 92 (L): N 121.641 121.641 120.870 0.771 RESID 92 (L): HA 3.953 3.953 4.097 -0.144 RESID 92 (L): C 177.518 177.518 177.905 -0.387 RESID 92 (L): CA 57.496 57.496 57.686 -0.190 RESID 92 (L): CB 41.170 41.170 41.883 -0.713 RESID 92 (L): H 7.582 7.582 7.667 -0.085 RESID 93 (D): N 118.032 118.032 120.040 -2.008 RESID 93 (D): HA 4.218 4.218 4.360 -0.142 RESID 93 (D): C 179.344 179.344 178.760 0.584 RESID 93 (D): CA 57.955 57.955 58.965 -1.010 RESID 93 (D): CB 39.886 39.886 40.233 -0.347 RESID 93 (D): H 8.194 8.194 8.522 -0.328 RESID 94 (G): N 107.012 107.012 108.784 -1.772 RESID 94 (G): C 176.368 176.368 176.200 0.168 RESID 94 (G): CA 46.398 46.398 46.906 -0.508 RESID 94 (G): H 8.271 8.271 7.626 0.645 RESID 95 (L): N 120.472 120.472 121.181 -0.709 RESID 95 (L): HA 4.252 4.252 4.023 0.229 RESID 95 (L): C 178.285 178.285 178.283 0.002 RESID 95 (L): CA 56.487 56.487 56.815 -0.328 RESID 95 (L): CB 42.729 42.729 41.920 0.809 RESID 95 (L): H 7.475 7.475 8.198 -0.723 RESID 96 (L): N 116.181 116.181 118.123 -1.942 RESID 96 (L): HA 4.260 4.260 3.960 0.300 RESID 96 (L): C 176.186 176.186 177.290 -1.104 RESID 96 (L): CA 54.561 54.561 57.105 -2.544 RESID 96 (L): CB 42.271 42.271 42.010 0.261 RESID 96 (L): H 7.394 7.394 7.549 -0.155 N HA C CA CB H RESID 6 (I): 0.774 -0.212 -0.121 0.601 -0.314 1.030 RESID 7 (A): -0.783 0.032 0.496 -0.024 0.274 0.011 RESID 8 (S): -3.748 0.068 0.942 -0.875 -0.017 -0.267 RESID 9 (M): 3.455 -0.048 3.226 0.584 2.233 0.139 RESID 10 (I): -2.716 -0.068 -2.584 1.795 0.609 0.992 RESID 11 (K): -1.065 0.184 0.385 -1.641 0.524 -0.693 RESID 12 (G): -0.883 ----- -2.225 1.098 ----- -0.127 RESID 13 (N): -1.740 -0.325 -0.410 -1.995 -0.571 -0.303 RESID 14 (K): 0.327 -0.241 0.532 1.249 -1.868 -0.230 RESID 15 (V): 0.047 -0.055 0.155 0.387 -1.510 0.276 RESID 16 (V): 1.347 -0.249 -0.655 1.173 -0.047 -0.051 RESID 17 (V): 1.308 -0.027 -0.671 -0.988 -0.366 -0.150 RESID 18 (F): 0.824 -0.088 0.057 0.708 -2.299 -0.366 RESID 19 (S): 4.264 0.378 1.252 0.573 3.209 0.367 RESID 20 (W): 0.724 0.728 2.209 -1.565 1.769 -0.270 RESID 21 (V): 4.837 ----- 0.939 2.889 0.609 1.776 RESID 22 (T): ----- -0.023 0.789 0.292 -0.899 ----- RESID 23 (C): 2.249 ----- 1.020 0.286 2.417 -1.323 RESID 24 (P): ----- 0.103 3.651 -0.156 0.717 ----- RESID 25 (Y): 12.103 -0.064 1.010 1.887 -0.117 2.112 RESID 26 (C): 8.362 -0.200 -0.011 2.620 1.643 1.365 RESID 27 (V): 0.500 -0.107 1.245 0.390 0.496 0.714 RESID 28 (R): 0.841 -0.019 0.232 -0.115 0.710 -0.592 RESID 29 (A): -0.382 -0.128 -0.735 0.101 0.163 -0.016 RESID 30 (E): -1.358 -0.428 -1.053 0.766 -0.026 0.112 RESID 31 (K): -0.344 -0.050 0.505 0.357 0.006 0.456 RESID 32 (L): -0.059 -0.079 0.484 1.073 0.433 -0.048 RESID 33 (L): -0.934 -0.034 0.266 -0.147 1.153 -0.690 RESID 34 (H): 0.213 0.330 -1.122 -0.665 0.153 0.621 RESID 35 (A): -3.005 0.043 -0.257 -1.003 -0.219 -0.761 RESID 36 (R): 0.537 -0.256 0.293 0.716 2.626 -0.163 RESID 37 (T): 4.529 0.848 -3.232 -3.431 1.881 0.221 RESID 38 (K): 0.033 0.511 2.746 -0.159 0.534 0.380 RESID 39 (D): 1.938 0.359 -2.084 0.073 -0.119 0.554 RESID 40 (I): -7.814 0.331 -0.514 -1.797 0.424 -0.405 RESID 41 (T): 1.968 -0.411 -0.840 0.598 0.907 0.142 RESID 42 (V): 0.255 -0.523 -0.037 0.883 -0.952 -0.221 RESID 43 (H): -1.613 -0.186 0.744 -0.415 0.902 0.039 RESID 44 (Y): -1.461 0.312 0.537 -0.607 -1.193 0.061 RESID 45 (V): -1.751 0.164 -0.558 -0.868 -0.638 0.673 RESID 46 (D): -2.366 -0.057 -0.519 -1.613 -3.831 2.326 RESID 47 (K): 1.583 0.272 -0.326 -2.136 -0.572 -0.167 RESID 48 (M): 3.704 ----- 1.330 0.218 1.526 -0.320 RESID 49 (S): ----- 0.015 0.463 0.411 ----- ----- RESID 50 (E): -1.658 0.631 -1.339 -1.552 -1.042 1.225 RESID 51 (G): 2.115 ----- -0.444 1.698 ----- 0.217 RESID 52 (E): -0.803 0.036 1.451 0.135 -0.547 0.894 RESID 53 (Q): 4.127 0.002 1.169 0.442 -1.034 0.471 RESID 54 (L): 0.612 0.066 0.481 0.540 -0.421 -0.026 RESID 55 (R): -1.662 -0.132 1.867 0.944 -0.508 -0.082 RESID 56 (G): 2.707 ----- 0.138 0.044 ----- 0.140 RESID 57 (E): 2.009 0.036 0.922 0.682 0.905 0.359 RESID 58 (I): 1.266 -0.096 0.299 0.340 0.375 0.826 RESID 59 (Y): 0.850 -0.101 -0.029 0.187 -0.743 -0.070 RESID 60 (Q): 1.088 -0.174 -0.643 -0.543 -0.078 0.047 RESID 61 (A): -3.283 0.024 0.329 -0.051 0.814 0.467 RESID 62 (Y): -0.302 0.034 -0.126 0.871 -0.077 0.042 RESID 63 (K): 1.828 0.641 -0.608 -0.092 -0.788 0.549 RESID 64 (H): 3.319 0.373 1.153 0.442 1.878 -0.881 RESID 65 (E): 6.212 -0.142 -1.147 -0.134 1.003 0.444 RESID 66 (T): -2.306 -0.205 0.815 -1.070 -0.851 -1.256 RESID 67 (V): -3.144 ----- -1.286 -4.293 1.150 -0.762 RESID 68 (P): ----- 0.983 0.934 -0.608 2.450 ----- RESID 69 (A): 2.993 0.146 -1.150 -0.013 1.406 0.956 RESID 70 (I): 1.558 -0.078 -1.617 1.626 -0.999 0.230 RESID 71 (F): 3.371 -0.383 -0.050 0.008 -1.666 -0.048 RESID 72 (I): -3.127 0.112 1.470 0.186 -0.010 -0.405 RESID 73 (N): 2.905 0.290 -0.271 -0.040 0.638 1.209 RESID 74 (G): 0.694 ----- -1.332 -0.353 ----- 0.825 RESID 75 (N): -0.846 -0.026 0.451 -0.866 -0.367 -0.158 RESID 76 (F): 1.844 -0.894 0.711 1.018 -1.202 0.434 RESID 77 (I): 0.525 ----- 1.666 -0.014 -3.489 -0.097 RESID 78 (G): ----- ----- -1.349 -0.097 ----- ----- RESID 79 (G): -3.112 ----- 0.716 -1.101 ----- 1.255 RESID 80 (C): -1.239 ----- 0.503 2.401 0.143 -0.463 RESID 81 (S): ----- -0.147 1.130 -0.037 ----- ----- RESID 82 (D): 0.011 -0.083 0.004 0.529 0.905 -0.751 RESID 83 (L): 0.667 -0.166 -0.332 -0.130 0.137 -0.124 RESID 84 (E): -1.334 -0.012 0.544 0.237 0.106 -0.112 RESID 85 (A): 0.954 0.095 0.365 0.125 -0.403 -0.205 RESID 86 (L): -0.141 0.073 1.285 0.410 1.466 -0.030 RESID 87 (D): 0.210 0.127 0.432 -0.408 1.336 0.303 RESID 88 (K): 2.016 -0.120 0.238 0.756 -0.278 0.574 RESID 89 (E): -1.864 0.030 -0.335 -0.231 0.444 0.081 RESID 90 (G): 1.251 ----- 0.659 0.325 ----- 0.196 RESID 91 (K): -2.979 -0.058 0.202 -0.663 2.458 0.250 RESID 92 (L): 0.771 -0.144 -0.387 -0.190 -0.713 -0.085 RESID 93 (D): -2.008 -0.142 0.584 -1.010 -0.347 -0.328 RESID 94 (G): -1.772 ----- 0.168 -0.508 ----- 0.645 RESID 95 (L): -0.709 0.229 0.002 -0.328 0.809 -0.723 RESID 96 (L): -1.942 0.300 -1.104 -2.544 0.261 -0.155 DATA CS_STAT_INFO N RMS: 2.769 ppm Count: 85 Average Difference: -0.428 +/- 2.752 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 94 Average Difference: -0.065 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 1.128 ppm Count: 92 Average Difference: -0.162 +/- 1.122 ppm DATA CS_STAT_INFO CA RMS: 1.137 ppm Count: 92 Average Difference: 0.028 +/- 1.143 ppm DATA CS_STAT_INFO CB RMS: 1.260 ppm Count: 82 Average Difference: -0.187 +/- 1.254 ppm DATA CS_STAT_INFO HN RMS: 0.671 ppm Count: 85 Average Difference: -0.154 +/- 0.657 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 5 (S): HA 4.492 4.492 4.226 0.266 RESID 5 (S): C 176.496 176.496 176.471 0.025 RESID 5 (S): CA 59.422 59.422 59.295 0.127 RESID 5 (S): CB 64.100 64.100 63.855 0.245 RESID 6 (I): N 120.626 120.626 119.491 1.135 RESID 6 (I): HA 3.811 3.811 4.075 -0.264 RESID 6 (I): C 176.952 176.952 177.055 -0.103 RESID 6 (I): CA 64.100 64.100 63.841 0.259 RESID 6 (I): CB 37.410 37.410 37.683 -0.273 RESID 6 (I): H 9.168 9.168 8.153 1.015 RESID 7 (A): N 122.320 122.320 122.537 -0.217 RESID 7 (A): HA 3.894 3.894 3.865 0.029 RESID 7 (A): C 179.837 179.837 179.693 0.144 RESID 7 (A): CA 55.203 55.203 54.969 0.234 RESID 7 (A): CB 18.148 18.148 17.826 0.322 RESID 7 (A): H 7.882 7.882 8.537 -0.655 RESID 8 (S): N 110.329 110.329 114.009 -3.680 RESID 8 (S): HA 4.227 4.227 4.180 0.047 RESID 8 (S): C 177.409 177.409 176.859 0.550 RESID 8 (S): CA 60.156 60.156 60.742 -0.586 RESID 8 (S): CB 62.908 62.908 63.012 -0.104 RESID 8 (S): H 7.647 7.647 7.879 -0.232 RESID 9 (M): N 122.133 122.133 121.683 0.450 RESID 9 (M): HA 4.127 4.127 4.129 -0.002 RESID 9 (M): C 180.841 180.841 178.448 2.393 RESID 9 (M): CA 59.147 59.147 58.796 0.351 RESID 9 (M): CB 35.025 35.025 32.498 2.527 RESID 9 (M): H 7.787 7.787 7.738 0.049 RESID 10 (I): N 115.009 115.009 116.504 -1.495 RESID 10 (I): HA 3.762 3.762 3.822 -0.060 RESID 10 (I): C 174.981 174.981 177.028 -2.047 RESID 10 (I): CA 65.293 65.293 61.992 3.301 RESID 10 (I): CB 37.776 37.776 35.980 1.796 RESID 10 (I): H 8.315 8.315 7.656 0.659 RESID 11 (K): N 117.153 117.153 118.293 -1.140 RESID 11 (K): HA 4.509 4.509 4.321 0.188 RESID 11 (K): C 177.774 177.774 178.237 -0.463 RESID 11 (K): CA 55.479 55.479 57.319 -1.840 RESID 11 (K): CB 32.273 32.273 32.112 0.161 RESID 11 (K): H 6.877 6.877 7.445 -0.568 RESID 12 (G): N 106.134 106.134 107.798 -1.664 RESID 12 (G): C 172.553 172.553 174.848 -2.295 RESID 12 (G): CA 46.306 46.306 45.703 0.604 RESID 12 (G): H 7.757 7.757 7.971 -0.214 RESID 13 (N): N 115.402 115.402 115.576 -0.174 RESID 13 (N): HA 4.592 4.592 4.946 -0.354 RESID 13 (N): C 174.068 174.068 174.325 -0.257 RESID 13 (N): CA 50.159 50.159 52.184 -2.026 RESID 13 (N): CB 40.895 40.895 41.650 -0.755 RESID 13 (N): H 7.214 7.214 7.508 -0.294 RESID 14 (K): N 122.033 122.033 120.773 1.260 RESID 14 (K): HA 4.069 4.069 4.121 -0.052 RESID 14 (K): C 176.533 176.533 176.615 -0.082 RESID 14 (K): CA 59.973 59.973 58.485 1.488 RESID 14 (K): CB 31.540 31.540 33.287 -1.747 RESID 14 (K): H 8.351 8.351 8.501 -0.150 RESID 15 (V): N 117.450 117.450 116.571 0.879 RESID 15 (V): HA 5.024 5.024 5.151 -0.127 RESID 15 (V): C 174.543 174.543 174.501 0.042 RESID 15 (V): CA 60.340 60.340 60.486 -0.146 RESID 15 (V): CB 32.732 32.732 34.844 -2.112 RESID 15 (V): H 8.021 8.021 8.023 -0.002 RESID 16 (V): N 128.604 128.604 126.922 1.682 RESID 16 (V): HA 4.891 4.891 5.208 -0.317 RESID 16 (V): C 173.922 173.922 174.599 -0.677 RESID 16 (V): CA 61.349 61.349 60.071 1.278 RESID 16 (V): CB 35.208 35.208 34.696 0.512 RESID 16 (V): H 8.909 8.909 9.101 -0.192 RESID 17 (V): N 126.814 126.814 125.952 0.862 RESID 17 (V): HA 5.015 5.015 5.078 -0.063 RESID 17 (V): C 173.593 173.593 174.354 -0.761 RESID 17 (V): CA 59.881 59.881 60.678 -0.797 RESID 17 (V): CB 35.483 35.483 36.080 -0.597 RESID 17 (V): H 8.359 8.359 8.817 -0.458 RESID 18 (F): N 125.697 125.697 124.867 0.830 RESID 18 (F): HA 5.414 5.414 5.545 -0.131 RESID 18 (F): C 175.364 175.364 175.478 -0.114 RESID 18 (F): CA 57.129 57.129 56.487 0.642 RESID 18 (F): CB 39.336 39.336 41.359 -2.023 RESID 18 (F): H 9.015 9.015 9.190 -0.175 RESID 19 (S): N 120.570 120.570 116.512 4.058 RESID 19 (S): HA 5.215 5.215 4.998 0.217 RESID 19 (S): C 173.539 173.539 172.570 0.969 RESID 19 (S): CA 57.863 57.863 57.407 0.456 RESID 19 (S): CB 69.512 69.512 66.584 2.928 RESID 19 (S): H 9.137 9.137 9.118 0.019 RESID 20 (W): N 122.520 122.520 122.413 0.107 RESID 20 (W): HA 5.945 5.945 5.092 0.853 RESID 20 (W): C 178.030 178.030 175.530 2.500 RESID 20 (W): CA 54.011 54.011 55.666 -1.655 RESID 20 (W): CB 33.190 33.190 31.195 1.995 RESID 20 (W): H 8.520 8.520 8.713 -0.193 RESID 21 (V): N 124.864 124.864 121.609 3.255 RESID 21 (V): C 177.208 177.208 175.924 1.284 RESID 21 (V): CA 65.384 65.384 61.150 4.234 RESID 21 (V): CB 32.273 32.273 31.341 0.932 RESID 21 (V): H 9.956 9.956 8.046 1.910 RESID 22 (T): HA 4.542 4.542 4.594 -0.052 RESID 22 (T): C 174.269 174.269 173.467 0.802 RESID 22 (T): CA 60.982 60.982 61.273 -0.291 RESID 22 (T): CB 69.237 69.237 69.817 -0.580 RESID 23 (C): N 127.689 127.689 123.475 4.214 RESID 23 (C): C 175.054 175.054 173.128 1.926 RESID 23 (C): CA 56.396 56.396 55.957 0.439 RESID 23 (C): CB 32.273 32.273 30.640 1.633 RESID 23 (C): H 7.013 7.013 8.447 -1.434 RESID 24 (P): HA 4.301 4.301 4.220 0.081 RESID 24 (P): C 180.202 180.202 176.668 3.534 RESID 24 (P): CA 64.467 64.467 64.748 -0.281 RESID 24 (P): CB 32.182 32.182 31.427 0.755 RESID 25 (Y): N 126.810 126.810 116.074 10.736 RESID 25 (Y): HA 4.310 4.310 4.514 -0.204 RESID 25 (Y): C 178.632 178.632 177.517 1.115 RESID 25 (Y): CA 61.715 61.715 59.162 2.553 RESID 25 (Y): CB 37.776 37.776 37.386 0.390 RESID 25 (Y): H 9.569 9.569 7.403 2.166 RESID 26 (C): N 127.984 127.984 120.886 7.098 RESID 26 (C): HA 4.019 4.019 4.201 -0.182 RESID 26 (C): C 176.642 176.642 176.567 0.075 RESID 26 (C): CA 64.559 64.559 61.968 2.591 RESID 26 (C): CB 28.238 28.238 26.859 1.379 RESID 26 (C): H 9.239 9.239 8.081 1.158 RESID 27 (V): N 121.054 121.054 120.405 0.649 RESID 27 (V): HA 3.587 3.587 3.587 -0.000 RESID 27 (V): C 178.614 178.614 177.038 1.576 RESID 27 (V): CA 66.760 66.760 66.683 0.077 RESID 27 (V): CB 32.090 32.090 31.834 0.256 RESID 27 (V): H 8.402 8.402 7.567 0.835 RESID 28 (R): N 119.686 119.686 119.142 0.544 RESID 28 (R): HA 3.961 3.961 3.975 -0.014 RESID 28 (R): C 178.742 178.742 178.848 -0.106 RESID 28 (R): CA 59.606 59.606 59.575 0.031 RESID 28 (R): CB 30.622 30.622 29.874 0.748 RESID 28 (R): H 7.655 7.655 8.186 -0.531 RESID 29 (A): N 122.324 122.324 122.364 -0.040 RESID 29 (A): HA 4.011 4.011 4.168 -0.157 RESID 29 (A): C 178.906 178.906 179.651 -0.745 RESID 29 (A): CA 55.112 55.112 55.075 0.037 RESID 29 (A): CB 18.607 18.607 18.587 0.020 RESID 29 (A): H 8.175 8.175 8.429 -0.254 RESID 30 (E): N 117.151 117.151 118.572 -1.421 RESID 30 (E): HA 3.537 3.537 4.010 -0.473 RESID 30 (E): C 178.030 178.030 179.029 -0.999 RESID 30 (E): CA 60.615 60.615 59.615 1.000 RESID 30 (E): CB 29.522 29.522 29.622 -0.100 RESID 30 (E): H 8.689 8.689 8.246 0.443 RESID 31 (K): N 119.597 119.597 120.593 -0.996 RESID 31 (K): HA 4.036 4.036 4.106 -0.070 RESID 31 (K): C 179.746 179.746 178.920 0.826 RESID 31 (K): CA 59.789 59.789 59.536 0.253 RESID 31 (K): CB 32.548 32.548 32.584 -0.036 RESID 31 (K): H 8.359 8.359 8.161 0.198 RESID 32 (L): N 121.147 121.147 121.170 -0.023 RESID 32 (L): HA 4.052 4.052 4.076 -0.024 RESID 32 (L): C 179.198 179.198 178.687 0.511 RESID 32 (L): CA 58.505 58.505 57.539 0.966 RESID 32 (L): CB 42.179 42.179 41.309 0.870 RESID 32 (L): H 7.610 7.610 7.642 -0.032 RESID 33 (L): N 118.120 118.120 118.609 -0.489 RESID 33 (L): HA 3.762 3.762 3.734 0.028 RESID 33 (L): C 179.234 179.234 179.018 0.216 RESID 33 (L): CA 58.414 58.414 58.433 -0.019 RESID 33 (L): CB 42.454 42.454 41.305 1.149 RESID 33 (L): H 7.904 7.904 8.478 -0.574 RESID 34 (H): N 117.939 117.939 117.331 0.608 RESID 34 (H): HA 4.633 4.633 4.384 0.249 RESID 34 (H): C 176.879 176.879 178.063 -1.184 RESID 34 (H): CA 59.422 59.422 59.562 -0.140 RESID 34 (H): CB 30.072 30.072 29.742 0.330 RESID 34 (H): H 8.876 8.876 8.059 0.817 RESID 35 (A): N 118.133 118.133 122.170 -4.037 RESID 35 (A): HA 4.285 4.285 4.244 0.041 RESID 35 (A): C 178.395 178.395 178.856 -0.461 RESID 35 (A): CA 53.185 53.185 54.292 -1.107 RESID 35 (A): CB 18.515 18.515 18.757 -0.242 RESID 35 (A): H 7.229 7.229 8.273 -1.044 RESID 36 (R): N 115.692 115.692 116.375 -0.683 RESID 36 (R): HA 4.442 4.442 4.577 -0.135 RESID 36 (R): C 175.693 175.693 175.273 0.420 RESID 36 (R): CA 54.745 54.745 54.432 0.313 RESID 36 (R): CB 32.548 32.548 30.090 2.458 RESID 36 (R): H 7.647 7.647 7.826 -0.179 RESID 37 (T): N 114.964 114.964 111.302 3.662 RESID 37 (T): HA 4.651 4.651 3.827 0.824 RESID 37 (T): C 170.636 170.636 173.525 -2.889 RESID 37 (T): CA 60.523 60.523 63.369 -2.846 RESID 37 (T): CB 68.870 68.870 67.248 1.622 RESID 37 (T): H 8.087 8.087 7.755 0.332 RESID 38 (K): N 121.835 121.835 121.701 0.134 RESID 38 (K): HA 4.667 4.667 4.189 0.478 RESID 38 (K): C 178.139 178.139 175.801 2.338 RESID 38 (K): CA 55.295 55.295 54.650 0.645 RESID 38 (K): CB 32.732 32.732 31.699 1.033 RESID 38 (K): H 8.299 8.299 7.965 0.334 RESID 39 (D): N 128.517 128.517 125.954 2.563 RESID 39 (D): HA 4.883 4.883 4.425 0.458 RESID 39 (D): C 172.754 172.754 174.881 -2.127 RESID 39 (D): CA 54.103 54.103 54.481 -0.378 RESID 39 (D): CB 40.987 40.987 40.759 0.228 RESID 39 (D): H 8.823 8.823 8.384 0.439 RESID 40 (I): N 116.959 116.959 125.534 -8.575 RESID 40 (I): HA 5.273 5.273 4.755 0.518 RESID 40 (I): C 174.470 174.470 174.868 -0.398 RESID 40 (I): CA 57.038 57.038 59.264 -2.226 RESID 40 (I): CB 41.720 41.720 40.671 1.049 RESID 40 (I): H 7.273 7.273 7.693 -0.420 RESID 41 (T): N 125.545 125.545 124.979 0.566 RESID 41 (T): HA 4.260 4.260 4.693 -0.433 RESID 41 (T): C 171.476 171.476 172.310 -0.834 RESID 41 (T): CA 61.807 61.807 61.328 0.479 RESID 41 (T): CB 72.172 72.172 70.412 1.760 RESID 41 (T): H 8.564 8.564 8.735 -0.171 RESID 42 (V): N 126.913 126.913 126.727 0.186 RESID 42 (V): HA 4.243 4.243 4.776 -0.533 RESID 42 (V): C 174.086 174.086 173.934 0.152 RESID 42 (V): CA 60.248 60.248 58.933 1.315 RESID 42 (V): CB 32.824 32.824 34.064 -1.240 RESID 42 (V): H 8.271 8.271 8.475 -0.204 RESID 43 (H): N 127.392 127.392 127.763 -0.371 RESID 43 (H): HA 4.567 4.567 4.757 -0.190 RESID 43 (H): C 174.543 174.543 173.313 1.230 RESID 43 (H): CA 54.103 54.103 54.147 -0.044 RESID 43 (H): CB 31.815 31.815 33.028 -1.213 RESID 43 (H): H 8.829 8.829 8.807 0.022 RESID 44 (Y): N 126.221 126.221 126.628 -0.407 RESID 44 (Y): HA 5.206 5.206 5.161 0.045 RESID 44 (Y): C 177.865 177.865 176.939 0.926 RESID 44 (Y): CA 57.313 57.313 56.334 0.979 RESID 44 (Y): CB 35.850 35.850 37.782 -1.932 RESID 44 (Y): H 8.938 8.938 8.649 0.289 RESID 45 (V): N 120.086 120.086 119.824 0.262 RESID 45 (V): HA 4.351 4.351 4.541 -0.190 RESID 45 (V): C 176.952 176.952 176.947 0.005 RESID 45 (V): CA 63.917 63.917 63.057 0.860 RESID 45 (V): CB 31.264 31.264 32.284 -1.020 RESID 45 (V): H 9.037 9.037 8.681 0.356 RESID 46 (D): N 118.427 118.427 119.755 -1.328 RESID 46 (D): HA 4.409 4.409 4.705 -0.296 RESID 46 (D): C 176.989 176.989 176.889 0.100 RESID 46 (D): CA 54.745 54.745 54.810 -0.066 RESID 46 (D): CB 36.859 36.859 40.321 -3.462 RESID 46 (D): H 10.711 10.711 8.675 2.036 RESID 47 (K): N 119.396 119.396 119.019 0.377 RESID 47 (K): HA 4.542 4.542 4.313 0.229 RESID 47 (K): C 176.350 176.350 176.616 -0.266 RESID 47 (K): CA 55.020 55.020 56.976 -1.956 RESID 47 (K): CB 32.640 32.640 32.966 -0.326 RESID 47 (K): H 7.801 7.801 7.921 -0.120 RESID 48 (M): N 118.957 118.957 115.942 3.015 RESID 48 (M): C 177.500 177.500 176.072 1.428 RESID 48 (M): CA 54.928 54.928 54.678 0.250 RESID 48 (M): CB 36.492 36.492 35.779 0.713 RESID 48 (M): H 7.331 7.331 7.536 -0.205 RESID 49 (S): HA 4.260 4.260 4.251 0.009 RESID 49 (S): C 176.898 176.898 176.495 0.403 RESID 49 (S): CA 61.899 61.899 61.011 0.888 RESID 50 (E): N 121.350 121.350 122.204 -0.854 RESID 50 (E): HA 4.750 4.750 4.120 0.630 RESID 50 (E): C 176.971 176.971 178.636 -1.665 RESID 50 (E): CA 56.487 56.487 58.487 -2.000 RESID 50 (E): CB 28.238 28.238 29.478 -1.240 RESID 50 (E): H 10.024 10.024 8.776 1.248 RESID 51 (G): N 109.546 109.546 107.547 1.999 RESID 51 (G): C 175.602 175.602 175.972 -0.370 RESID 51 (G): CA 48.875 48.875 47.092 1.783 RESID 51 (G): H 8.124 8.124 8.226 -0.102 RESID 52 (E): N 120.614 120.614 121.012 -0.398 RESID 52 (E): HA 4.202 4.202 4.005 0.197 RESID 52 (E): C 180.056 180.056 178.973 1.083 RESID 52 (E): CA 59.422 59.422 59.212 0.210 RESID 52 (E): CB 28.971 28.971 29.586 -0.615 RESID 52 (E): H 8.821 8.821 7.908 0.913 RESID 53 (Q): N 123.591 123.591 119.194 4.397 RESID 53 (Q): HA 4.144 4.144 4.051 0.093 RESID 53 (Q): C 179.600 179.600 178.312 1.288 RESID 53 (Q): CA 59.056 59.056 58.746 0.310 RESID 53 (Q): CB 27.687 27.687 28.821 -1.134 RESID 53 (Q): H 8.117 8.117 7.776 0.342 RESID 54 (L): N 120.960 120.960 120.328 0.632 RESID 54 (L): HA 4.011 4.011 3.948 0.063 RESID 54 (L): C 179.417 179.417 178.893 0.524 RESID 54 (L): CA 57.863 57.863 57.062 0.801 RESID 54 (L): CB 40.436 40.436 40.601 -0.165 RESID 54 (L): H 8.249 8.249 8.517 -0.268 RESID 55 (R): N 118.038 118.038 119.324 -1.286 RESID 55 (R): HA 3.795 3.795 3.938 -0.143 RESID 55 (R): C 180.439 180.439 179.099 1.340 RESID 55 (R): CA 60.615 60.615 59.804 0.811 RESID 55 (R): CB 29.522 29.522 29.946 -0.424 RESID 55 (R): H 8.402 8.402 8.406 -0.004 RESID 56 (G): N 110.675 110.675 107.071 3.604 RESID 56 (G): C 176.350 176.350 176.149 0.201 RESID 56 (G): CA 47.224 47.224 47.055 0.169 RESID 56 (G): H 8.376 8.376 8.229 0.147 RESID 57 (E): N 124.469 124.469 122.125 2.344 RESID 57 (E): HA 4.077 4.077 4.049 0.028 RESID 57 (E): C 180.184 180.184 179.187 0.997 RESID 57 (E): CA 59.606 59.606 58.714 0.892 RESID 57 (E): CB 29.980 29.980 29.120 0.860 RESID 57 (E): H 8.146 8.146 7.650 0.496 RESID 58 (I): N 121.352 121.352 120.547 0.805 RESID 58 (I): HA 3.687 3.687 3.805 -0.118 RESID 58 (I): C 178.030 178.030 177.653 0.377 RESID 58 (I): CA 65.568 65.568 65.313 0.255 RESID 58 (I): CB 38.327 38.327 37.912 0.415 RESID 58 (I): H 8.201 8.201 7.693 0.508 RESID 59 (Y): N 121.934 121.934 120.989 0.945 RESID 59 (Y): HA 4.135 4.135 4.306 -0.171 RESID 59 (Y): C 178.322 178.322 178.450 -0.128 RESID 59 (Y): CA 61.991 61.991 61.964 0.027 RESID 59 (Y): CB 37.960 37.960 38.759 -0.799 RESID 59 (Y): H 8.256 8.256 8.578 -0.322 RESID 60 (Q): N 119.694 119.694 118.292 1.402 RESID 60 (Q): HA 3.679 3.679 3.886 -0.207 RESID 60 (Q): C 177.336 177.336 177.489 -0.153 RESID 60 (Q): CA 58.780 58.780 58.999 -0.219 RESID 60 (Q): CB 28.513 28.513 28.554 -0.041 RESID 60 (Q): H 8.512 8.512 8.201 0.311 RESID 61 (A): N 117.444 117.444 119.699 -2.255 RESID 61 (A): HA 3.969 3.969 3.948 0.021 RESID 61 (A): C 179.180 179.180 178.666 0.514 RESID 61 (A): CA 53.736 53.736 53.389 0.347 RESID 61 (A): CB 19.157 19.157 18.134 1.024 RESID 61 (A): H 7.749 7.749 7.452 0.297 RESID 62 (Y): N 113.265 113.265 114.948 -1.683 RESID 62 (Y): HA 4.525 4.525 4.453 0.072 RESID 62 (Y): C 175.036 175.036 175.566 -0.530 RESID 62 (Y): CA 57.313 57.313 56.385 0.928 RESID 62 (Y): CB 38.969 38.969 39.092 -0.123 RESID 62 (Y): H 7.801 7.801 7.586 0.215 RESID 63 (K): N 117.584 117.584 115.855 1.729 RESID 63 (K): HA 3.504 3.504 2.891 0.613 RESID 63 (K): C 173.812 173.812 174.233 -0.421 RESID 63 (K): CA 56.671 56.671 56.904 -0.233 RESID 63 (K): CB 28.513 28.513 29.042 -0.529 RESID 63 (K): H 8.098 8.098 7.710 0.388 RESID 64 (H): N 118.618 118.618 115.837 2.781 RESID 64 (H): HA 4.957 4.957 4.735 0.222 RESID 64 (H): C 175.985 175.985 174.317 1.668 RESID 64 (H): CA 55.754 55.754 54.844 0.910 RESID 64 (H): CB 34.933 34.933 33.766 1.167 RESID 64 (H): H 6.524 6.524 7.228 -0.704 RESID 65 (E): N 126.723 126.723 119.553 7.170 RESID 65 (E): HA 4.393 4.393 4.700 -0.307 RESID 65 (E): C 175.346 175.346 176.307 -0.961 RESID 65 (E): CA 56.946 56.946 56.929 0.017 RESID 65 (E): CB 32.273 32.273 31.156 1.117 RESID 65 (E): H 9.188 9.188 8.712 0.476 RESID 66 (T): N 108.043 108.043 113.492 -5.449 RESID 66 (T): HA 4.393 4.393 4.700 -0.307 RESID 66 (T): C 174.579 174.579 173.265 1.314 RESID 66 (T): CA 59.698 59.698 61.730 -2.031 RESID 66 (T): CB 71.071 71.071 71.204 -0.133 RESID 66 (T): H 6.296 6.296 7.622 -1.326 RESID 67 (V): N 112.473 112.473 117.384 -4.911 RESID 67 (V): C 173.027 173.027 173.651 -0.624 RESID 67 (V): CA 58.047 58.047 62.119 -4.072 RESID 67 (V): CB 32.182 32.182 31.780 0.402 RESID 67 (V): H 7.688 7.688 8.713 -1.025 RESID 68 (P): HA 5.430 5.430 4.455 0.975 RESID 68 (P): C 176.405 176.405 175.378 1.027 RESID 68 (P): CA 61.807 61.807 63.016 -1.209 RESID 68 (P): CB 34.841 34.841 32.420 2.421 RESID 69 (A): N 124.309 124.309 120.826 3.483 RESID 69 (A): HA 4.808 4.808 4.645 0.163 RESID 69 (A): C 175.273 175.273 176.470 -1.197 RESID 69 (A): CA 51.351 51.351 51.116 0.235 RESID 69 (A): CB 21.725 21.725 21.063 0.662 RESID 69 (A): H 8.952 8.952 8.062 0.890 RESID 70 (I): N 124.569 124.569 121.623 2.946 RESID 70 (I): HA 4.550 4.550 4.994 -0.444 RESID 70 (I): C 172.553 172.553 174.177 -1.624 RESID 70 (I): CA 62.082 62.082 60.283 1.799 RESID 70 (I): CB 40.069 40.069 41.514 -1.444 RESID 70 (I): H 8.447 8.447 8.349 0.098 RESID 71 (F): N 127.490 127.490 123.844 3.646 RESID 71 (F): HA 5.223 5.223 5.440 -0.217 RESID 71 (F): C 174.798 174.798 174.707 0.091 RESID 71 (F): CA 56.121 56.121 56.287 -0.166 RESID 71 (F): CB 42.087 42.087 43.275 -1.188 RESID 71 (F): H 9.219 9.219 9.275 -0.056 RESID 72 (I): N 118.614 118.614 121.721 -3.107 RESID 72 (I): HA 5.107 5.107 5.020 0.087 RESID 72 (I): C 177.518 177.518 176.099 1.419 RESID 72 (I): CA 60.523 60.523 60.427 0.096 RESID 72 (I): CB 40.987 40.987 40.939 0.048 RESID 72 (I): H 8.715 8.715 9.052 -0.337 RESID 73 (N): N 129.431 129.431 126.543 2.888 RESID 73 (N): HA 4.667 4.667 4.388 0.279 RESID 73 (N): C 175.273 175.273 175.779 -0.506 RESID 73 (N): CA 54.561 54.561 54.565 -0.004 RESID 73 (N): CB 37.318 37.318 36.943 0.375 RESID 73 (N): H 10.691 10.691 9.431 1.260 RESID 74 (G): N 104.235 104.235 102.944 1.291 RESID 74 (G): C 172.754 172.754 174.082 -1.328 RESID 74 (G): CA 45.022 45.022 45.452 -0.430 RESID 74 (G): H 9.529 9.529 8.952 0.577 RESID 75 (N): N 119.009 119.009 120.760 -1.751 RESID 75 (N): HA 5.098 5.098 5.037 0.061 RESID 75 (N): C 174.269 174.269 174.109 0.160 RESID 75 (N): CA 51.626 51.626 51.882 -0.256 RESID 75 (N): CB 39.978 39.978 39.196 0.783 RESID 75 (N): H 8.116 8.116 8.153 -0.037 RESID 76 (F): N 124.901 124.901 125.847 -0.946 RESID 76 (F): HA 3.654 3.654 4.435 -0.781 RESID 76 (F): C 175.273 175.273 174.922 0.351 RESID 76 (F): CA 57.863 57.863 57.459 0.404 RESID 76 (F): CB 38.877 38.877 39.503 -0.626 RESID 76 (F): H 9.004 9.004 8.696 0.308 RESID 77 (I): N 126.459 126.459 126.142 0.317 RESID 77 (I): C 174.506 174.506 172.932 1.574 RESID 77 (I): CA 58.505 58.505 59.676 -1.171 RESID 77 (I): CB 37.410 37.410 41.938 -4.528 RESID 77 (I): H 8.161 8.161 8.090 0.071 RESID 78 (G): C 172.005 172.005 173.292 -1.287 RESID 78 (G): CA 43.555 43.555 43.884 -0.329 RESID 79 (G): N 109.745 109.745 112.436 -2.691 RESID 79 (G): C 174.981 174.981 173.921 1.060 RESID 79 (G): CA 43.463 43.463 44.674 -1.211 RESID 79 (G): H 9.114 9.114 7.780 1.334 RESID 80 (C): N 120.764 120.764 122.733 -1.969 RESID 80 (C): C 176.533 176.533 175.752 0.781 RESID 80 (C): CA 63.825 63.825 61.058 2.767 RESID 80 (C): CB 26.770 26.770 26.870 -0.100 RESID 80 (C): H 8.571 8.571 8.954 -0.383 RESID 81 (S): HA 3.903 3.903 4.081 -0.178 RESID 81 (S): C 177.318 177.318 175.434 1.884 RESID 81 (S): CA 61.440 61.440 61.073 0.367 RESID 82 (D): N 122.226 122.226 121.290 0.936 RESID 82 (D): HA 4.351 4.351 4.381 -0.030 RESID 82 (D): C 177.993 177.993 178.143 -0.150 RESID 82 (D): CA 57.129 57.129 57.290 -0.161 RESID 82 (D): CB 41.537 41.537 40.603 0.934 RESID 82 (D): H 7.060 7.060 8.057 -0.997 RESID 83 (L): N 121.542 121.542 120.647 0.895 RESID 83 (L): HA 3.787 3.787 3.987 -0.200 RESID 83 (L): C 177.957 177.957 178.200 -0.243 RESID 83 (L): CA 57.863 57.863 57.862 0.001 RESID 83 (L): CB 42.087 42.087 41.981 0.106 RESID 83 (L): H 7.793 7.793 7.867 -0.074 RESID 84 (E): N 117.702 117.702 118.705 -1.003 RESID 84 (E): HA 3.820 3.820 3.878 -0.058 RESID 84 (E): C 179.161 179.161 178.751 0.410 RESID 84 (E): CA 59.698 59.698 59.354 0.344 RESID 84 (E): CB 29.522 29.522 29.292 0.230 RESID 84 (E): H 8.432 8.432 8.478 -0.046 RESID 85 (A): N 122.903 122.903 121.980 0.923 RESID 85 (A): HA 4.177 4.177 4.016 0.161 RESID 85 (A): C 179.892 179.892 179.351 0.541 RESID 85 (A): CA 55.295 55.295 55.154 0.141 RESID 85 (A): CB 17.781 17.781 18.311 -0.530 RESID 85 (A): H 7.890 7.890 7.796 0.094 RESID 86 (L): N 118.087 118.087 118.659 -0.572 RESID 86 (L): HA 4.019 4.019 3.926 0.093 RESID 86 (L): C 179.764 179.764 178.606 1.158 RESID 86 (L): CA 57.680 57.680 57.263 0.417 RESID 86 (L): CB 42.821 42.821 41.334 1.487 RESID 86 (L): H 7.567 7.567 7.478 0.089 RESID 87 (D): N 119.239 119.239 120.292 -1.053 RESID 87 (D): HA 4.501 4.501 4.396 0.105 RESID 87 (D): C 179.563 179.563 179.174 0.389 RESID 87 (D): CA 56.854 56.854 57.191 -0.337 RESID 87 (D): CB 41.996 41.996 40.767 1.228 RESID 87 (D): H 7.985 7.985 7.677 0.308 RESID 88 (K): N 121.741 121.741 119.857 1.884 RESID 88 (K): HA 4.036 4.036 4.140 -0.104 RESID 88 (K): C 178.778 178.778 178.551 0.227 RESID 88 (K): CA 59.147 59.147 58.383 0.764 RESID 88 (K): CB 32.182 32.182 32.476 -0.294 RESID 88 (K): H 8.461 8.461 7.950 0.511 RESID 89 (E): N 115.496 115.496 117.435 -1.939 RESID 89 (E): HA 4.310 4.310 4.344 -0.034 RESID 89 (E): C 176.806 176.806 176.915 -0.109 RESID 89 (E): CA 56.212 56.212 56.076 0.136 RESID 89 (E): CB 30.347 30.347 29.742 0.605 RESID 89 (E): H 7.838 7.838 7.811 0.027 RESID 90 (G): N 108.622 108.622 107.452 1.170 RESID 90 (G): C 175.985 175.985 175.318 0.667 RESID 90 (G): CA 46.215 46.215 45.998 0.217 RESID 90 (G): H 7.992 7.992 7.776 0.216 RESID 91 (K): N 117.355 117.355 120.165 -2.810 RESID 91 (K): HA 4.326 4.326 4.331 -0.005 RESID 91 (K): C 177.518 177.518 177.272 0.246 RESID 91 (K): CA 56.487 56.487 57.341 -0.854 RESID 91 (K): CB 35.117 35.117 32.707 2.410 RESID 91 (K): H 8.047 8.047 8.007 0.040 RESID 92 (L): N 121.641 121.641 119.970 1.671 RESID 92 (L): HA 3.953 3.953 4.198 -0.245 RESID 92 (L): C 177.518 177.518 177.385 0.133 RESID 92 (L): CA 57.496 57.496 57.298 0.198 RESID 92 (L): CB 41.170 41.170 42.271 -1.101 RESID 92 (L): H 7.582 7.582 7.456 0.126 RESID 93 (D): N 118.032 118.032 119.602 -1.570 RESID 93 (D): HA 4.218 4.218 4.378 -0.160 RESID 93 (D): C 179.344 179.344 178.158 1.186 RESID 93 (D): CA 57.955 57.955 57.823 0.132 RESID 93 (D): CB 39.886 39.886 40.394 -0.508 RESID 93 (D): H 8.194 8.194 8.487 -0.293 RESID 94 (G): N 107.012 107.012 108.182 -1.170 RESID 94 (G): C 176.368 176.368 175.968 0.400 RESID 94 (G): CA 46.398 46.398 46.623 -0.225 RESID 94 (G): H 8.271 8.271 7.747 0.524 RESID 95 (L): N 120.472 120.472 120.741 -0.269 RESID 95 (L): HA 4.252 4.252 4.107 0.145 RESID 95 (L): C 178.285 178.285 177.351 0.934 RESID 95 (L): CA 56.487 56.487 56.337 0.150 RESID 95 (L): CB 42.729 42.729 42.265 0.464 RESID 95 (L): H 7.475 7.475 7.436 0.039 RESID 96 (L): N 116.181 116.181 115.655 0.526 RESID 96 (L): HA 4.260 4.260 4.307 -0.047 RESID 96 (L): C 176.186 176.186 176.774 -0.588 RESID 96 (L): CA 54.561 54.561 54.281 0.280 RESID 96 (L): CB 42.271 42.271 41.253 1.018 RESID 96 (L): H 7.394 7.394 7.340 0.054 N HA C CA CB H RESID 6 (I): 1.135 -0.264 -0.103 0.259 -0.273 1.015 RESID 7 (A): -0.217 0.029 0.144 0.234 0.322 -0.655 RESID 8 (S): -3.680 0.047 0.550 -0.586 -0.104 -0.232 RESID 9 (M): 0.450 -0.002 2.393 0.351 2.527 0.049 RESID 10 (I): -1.495 -0.060 -2.047 3.301 1.796 0.659 RESID 11 (K): -1.140 0.188 -0.463 -1.840 0.161 -0.568 RESID 12 (G): -1.664 ----- -2.295 0.604 ----- -0.214 RESID 13 (N): -0.174 -0.354 -0.257 -2.026 -0.755 -0.294 RESID 14 (K): 1.260 -0.052 -0.082 1.488 -1.747 -0.150 RESID 15 (V): 0.879 -0.127 0.042 -0.146 -2.112 -0.002 RESID 16 (V): 1.682 -0.317 -0.677 1.278 0.512 -0.192 RESID 17 (V): 0.862 -0.063 -0.761 -0.797 -0.597 -0.458 RESID 18 (F): 0.830 -0.131 -0.114 0.642 -2.023 -0.175 RESID 19 (S): 4.058 0.217 0.969 0.456 2.928 0.019 RESID 20 (W): 0.107 0.853 2.500 -1.655 1.995 -0.193 RESID 21 (V): 3.255 ----- 1.284 4.234 0.932 1.910 RESID 22 (T): ----- -0.052 0.802 -0.291 -0.580 ----- RESID 23 (C): 4.214 ----- 1.926 0.439 1.633 -1.434 RESID 24 (P): ----- 0.081 3.534 -0.281 0.755 ----- RESID 25 (Y): 10.736 -0.204 1.115 2.553 0.390 2.166 RESID 26 (C): 7.098 -0.182 0.075 2.591 1.379 1.158 RESID 27 (V): 0.649 -0.000 1.576 0.077 0.256 0.835 RESID 28 (R): 0.544 -0.014 -0.106 0.031 0.748 -0.531 RESID 29 (A): -0.040 -0.157 -0.745 0.037 0.020 -0.254 RESID 30 (E): -1.421 -0.473 -0.999 1.000 -0.100 0.443 RESID 31 (K): -0.996 -0.070 0.826 0.253 -0.036 0.198 RESID 32 (L): -0.023 -0.024 0.511 0.966 0.870 -0.032 RESID 33 (L): -0.489 0.028 0.216 -0.019 1.149 -0.574 RESID 34 (H): 0.608 0.249 -1.184 -0.140 0.330 0.817 RESID 35 (A): -4.037 0.041 -0.461 -1.107 -0.242 -1.044 RESID 36 (R): -0.683 -0.135 0.420 0.313 2.458 -0.179 RESID 37 (T): 3.662 0.824 -2.889 -2.846 1.622 0.332 RESID 38 (K): 0.134 0.478 2.338 0.645 1.033 0.334 RESID 39 (D): 2.563 0.458 -2.127 -0.378 0.228 0.439 RESID 40 (I): -8.575 0.518 -0.398 -2.226 1.049 -0.420 RESID 41 (T): 0.566 -0.433 -0.834 0.479 1.760 -0.171 RESID 42 (V): 0.186 -0.533 0.152 1.315 -1.240 -0.204 RESID 43 (H): -0.371 -0.190 1.230 -0.044 -1.213 0.022 RESID 44 (Y): -0.407 0.045 0.926 0.979 -1.932 0.289 RESID 45 (V): 0.262 -0.190 0.005 0.860 -1.020 0.356 RESID 46 (D): -1.328 -0.296 0.100 -0.066 -3.462 2.036 RESID 47 (K): 0.377 0.229 -0.266 -1.956 -0.326 -0.120 RESID 48 (M): 3.015 ----- 1.428 0.250 0.713 -0.205 RESID 49 (S): ----- 0.009 0.403 0.888 ----- ----- RESID 50 (E): -0.854 0.630 -1.665 -2.000 -1.240 1.248 RESID 51 (G): 1.999 ----- -0.370 1.783 ----- -0.102 RESID 52 (E): -0.398 0.197 1.083 0.210 -0.615 0.913 RESID 53 (Q): 4.397 0.093 1.288 0.310 -1.134 0.342 RESID 54 (L): 0.632 0.063 0.524 0.801 -0.165 -0.268 RESID 55 (R): -1.286 -0.143 1.340 0.811 -0.424 -0.004 RESID 56 (G): 3.604 ----- 0.201 0.169 ----- 0.147 RESID 57 (E): 2.344 0.028 0.997 0.892 0.860 0.496 RESID 58 (I): 0.805 -0.118 0.377 0.255 0.415 0.508 RESID 59 (Y): 0.945 -0.171 -0.128 0.027 -0.799 -0.322 RESID 60 (Q): 1.402 -0.207 -0.153 -0.219 -0.041 0.311 RESID 61 (A): -2.255 0.021 0.514 0.347 1.024 0.297 RESID 62 (Y): -1.683 0.072 -0.530 0.928 -0.123 0.215 RESID 63 (K): 1.729 0.613 -0.421 -0.233 -0.529 0.388 RESID 64 (H): 2.781 0.222 1.668 0.910 1.167 -0.704 RESID 65 (E): 7.170 -0.307 -0.961 0.017 1.117 0.476 RESID 66 (T): -5.449 -0.307 1.314 -2.031 -0.133 -1.326 RESID 67 (V): -4.911 ----- -0.624 -4.072 0.402 -1.025 RESID 68 (P): ----- 0.975 1.027 -1.209 2.421 ----- RESID 69 (A): 3.483 0.163 -1.197 0.235 0.662 0.890 RESID 70 (I): 2.946 -0.444 -1.624 1.799 -1.444 0.098 RESID 71 (F): 3.646 -0.217 0.091 -0.166 -1.188 -0.056 RESID 72 (I): -3.107 0.087 1.419 0.096 0.048 -0.337 RESID 73 (N): 2.888 0.279 -0.506 -0.004 0.375 1.260 RESID 74 (G): 1.291 ----- -1.328 -0.430 ----- 0.577 RESID 75 (N): -1.751 0.061 0.160 -0.256 0.783 -0.037 RESID 76 (F): -0.946 -0.781 0.351 0.404 -0.626 0.308 RESID 77 (I): 0.317 ----- 1.574 -1.171 -4.528 0.071 RESID 78 (G): ----- ----- -1.287 -0.329 ----- ----- RESID 79 (G): -2.691 ----- 1.060 -1.211 ----- 1.334 RESID 80 (C): -1.969 ----- 0.781 2.767 -0.100 -0.383 RESID 81 (S): ----- -0.178 1.884 0.367 ----- ----- RESID 82 (D): 0.936 -0.030 -0.150 -0.161 0.934 -0.997 RESID 83 (L): 0.895 -0.200 -0.243 0.001 0.106 -0.074 RESID 84 (E): -1.003 -0.058 0.410 0.344 0.230 -0.046 RESID 85 (A): 0.923 0.161 0.541 0.141 -0.530 0.094 RESID 86 (L): -0.572 0.093 1.158 0.417 1.487 0.089 RESID 87 (D): -1.053 0.105 0.389 -0.337 1.228 0.308 RESID 88 (K): 1.884 -0.104 0.227 0.764 -0.294 0.511 RESID 89 (E): -1.939 -0.034 -0.109 0.136 0.605 0.027 RESID 90 (G): 1.170 ----- 0.667 0.217 ----- 0.216 RESID 91 (K): -2.810 -0.005 0.246 -0.854 2.410 0.040 RESID 92 (L): 1.671 -0.245 0.133 0.198 -1.101 0.126 RESID 93 (D): -1.570 -0.160 1.186 0.132 -0.508 -0.293 RESID 94 (G): -1.170 ----- 0.400 -0.225 ----- 0.524 RESID 95 (L): -0.269 0.145 0.934 0.150 0.464 0.039 RESID 96 (L): 0.526 -0.047 -0.588 0.280 1.018 0.054 DATA CS_STAT_INFO N RMS: 2.732 ppm Count: 85 Average Difference: -0.413 +/- 2.717 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 94 Average Difference: -0.046 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 1.114 ppm Count: 92 Average Difference: -0.225 +/- 1.097 ppm DATA CS_STAT_INFO CA RMS: 1.208 ppm Count: 92 Average Difference: -0.122 +/- 1.208 ppm DATA CS_STAT_INFO CB RMS: 1.276 ppm Count: 82 Average Difference: -0.150 +/- 1.275 ppm DATA CS_STAT_INFO HN RMS: 0.658 ppm Count: 85 Average Difference: -0.126 +/- 0.649 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 5 (S): HA 4.492 4.492 4.668 -0.176 RESID 5 (S): C 176.496 176.496 175.637 0.859 RESID 5 (S): CA 59.422 59.422 56.439 2.983 RESID 5 (S): CB 64.100 64.100 65.268 -1.168 RESID 6 (I): N 120.626 120.626 119.317 1.309 RESID 6 (I): HA 3.811 3.811 3.962 -0.151 RESID 6 (I): C 176.952 176.952 177.240 -0.288 RESID 6 (I): CA 64.100 64.100 63.348 0.752 RESID 6 (I): CB 37.410 37.410 37.696 -0.286 RESID 6 (I): H 9.168 9.168 8.509 0.659 RESID 7 (A): N 122.320 122.320 123.236 -0.916 RESID 7 (A): HA 3.894 3.894 3.872 0.022 RESID 7 (A): C 179.837 179.837 179.479 0.358 RESID 7 (A): CA 55.203 55.203 55.064 0.139 RESID 7 (A): CB 18.148 18.148 17.871 0.277 RESID 7 (A): H 7.882 7.882 8.115 -0.233 RESID 8 (S): N 110.329 110.329 113.804 -3.475 RESID 8 (S): HA 4.227 4.227 4.150 0.077 RESID 8 (S): C 177.409 177.409 176.529 0.880 RESID 8 (S): CA 60.156 60.156 61.824 -1.668 RESID 8 (S): CB 62.908 62.908 63.075 -0.167 RESID 8 (S): H 7.647 7.647 7.685 -0.038 RESID 9 (M): N 122.133 122.133 119.952 2.181 RESID 9 (M): HA 4.127 4.127 4.105 0.022 RESID 9 (M): C 180.841 180.841 177.794 3.047 RESID 9 (M): CA 59.147 59.147 59.429 -0.282 RESID 9 (M): CB 35.025 35.025 32.569 2.457 RESID 9 (M): H 7.787 7.787 7.772 0.015 RESID 10 (I): N 115.009 115.009 116.934 -1.925 RESID 10 (I): HA 3.762 3.762 3.848 -0.086 RESID 10 (I): C 174.981 174.981 177.209 -2.228 RESID 10 (I): CA 65.293 65.293 63.370 1.923 RESID 10 (I): CB 37.776 37.776 36.855 0.921 RESID 10 (I): H 8.315 8.315 7.267 1.048 RESID 11 (K): N 117.153 117.153 118.631 -1.478 RESID 11 (K): HA 4.509 4.509 4.287 0.222 RESID 11 (K): C 177.774 177.774 178.187 -0.413 RESID 11 (K): CA 55.479 55.479 57.697 -2.218 RESID 11 (K): CB 32.273 32.273 32.211 0.062 RESID 11 (K): H 6.877 6.877 7.433 -0.556 RESID 12 (G): N 106.134 106.134 108.122 -1.988 RESID 12 (G): C 172.553 172.553 174.931 -2.378 RESID 12 (G): CA 46.306 46.306 45.217 1.089 RESID 12 (G): H 7.757 7.757 7.544 0.213 RESID 13 (N): N 115.402 115.402 117.549 -2.147 RESID 13 (N): HA 4.592 4.592 4.898 -0.306 RESID 13 (N): C 174.068 174.068 174.550 -0.482 RESID 13 (N): CA 50.159 50.159 52.292 -2.133 RESID 13 (N): CB 40.895 40.895 40.940 -0.045 RESID 13 (N): H 7.214 7.214 7.658 -0.444 RESID 14 (K): N 122.033 122.033 121.268 0.765 RESID 14 (K): HA 4.069 4.069 4.400 -0.331 RESID 14 (K): C 176.533 176.533 176.122 0.411 RESID 14 (K): CA 59.973 59.973 58.731 1.242 RESID 14 (K): CB 31.540 31.540 33.526 -1.986 RESID 14 (K): H 8.351 8.351 8.541 -0.190 RESID 15 (V): N 117.450 117.450 117.369 0.081 RESID 15 (V): HA 5.024 5.024 5.143 -0.119 RESID 15 (V): C 174.543 174.543 174.521 0.022 RESID 15 (V): CA 60.340 60.340 59.850 0.490 RESID 15 (V): CB 32.732 32.732 34.325 -1.593 RESID 15 (V): H 8.021 8.021 7.813 0.208 RESID 16 (V): N 128.604 128.604 127.885 0.719 RESID 16 (V): HA 4.891 4.891 5.000 -0.109 RESID 16 (V): C 173.922 173.922 174.560 -0.638 RESID 16 (V): CA 61.349 61.349 60.950 0.399 RESID 16 (V): CB 35.208 35.208 35.160 0.048 RESID 16 (V): H 8.909 8.909 9.156 -0.247 RESID 17 (V): N 126.814 126.814 124.253 2.561 RESID 17 (V): HA 5.015 5.015 5.136 -0.121 RESID 17 (V): C 173.593 173.593 174.266 -0.673 RESID 17 (V): CA 59.881 59.881 60.213 -0.332 RESID 17 (V): CB 35.483 35.483 35.832 -0.349 RESID 17 (V): H 8.359 8.359 8.931 -0.572 RESID 18 (F): N 125.697 125.697 124.161 1.536 RESID 18 (F): HA 5.414 5.414 5.394 0.020 RESID 18 (F): C 175.364 175.364 175.329 0.035 RESID 18 (F): CA 57.129 57.129 56.446 0.683 RESID 18 (F): CB 39.336 39.336 41.746 -2.410 RESID 18 (F): H 9.015 9.015 9.255 -0.240 RESID 19 (S): N 120.570 120.570 115.905 4.665 RESID 19 (S): HA 5.215 5.215 4.832 0.383 RESID 19 (S): C 173.539 173.539 172.503 1.036 RESID 19 (S): CA 57.863 57.863 57.018 0.845 RESID 19 (S): CB 69.512 69.512 66.665 2.847 RESID 19 (S): H 9.137 9.137 9.035 0.102 RESID 20 (W): N 122.520 122.520 120.219 2.301 RESID 20 (W): HA 5.945 5.945 5.300 0.645 RESID 20 (W): C 178.030 178.030 176.589 1.441 RESID 20 (W): CA 54.011 54.011 55.640 -1.629 RESID 20 (W): CB 33.190 33.190 31.663 1.527 RESID 20 (W): H 8.520 8.520 8.547 -0.027 RESID 21 (V): N 124.864 124.864 124.077 0.787 RESID 21 (V): C 177.208 177.208 175.892 1.316 RESID 21 (V): CA 65.384 65.384 62.242 3.142 RESID 21 (V): CB 32.273 32.273 31.333 0.940 RESID 21 (V): H 9.956 9.956 9.112 0.844 RESID 22 (T): HA 4.542 4.542 4.579 -0.037 RESID 22 (T): C 174.269 174.269 173.726 0.543 RESID 22 (T): CA 60.982 60.982 61.713 -0.731 RESID 22 (T): CB 69.237 69.237 69.690 -0.453 RESID 23 (C): N 127.689 127.689 126.820 0.869 RESID 23 (C): C 175.054 175.054 174.806 0.248 RESID 23 (C): CA 56.396 56.396 55.957 0.439 RESID 23 (C): CB 32.273 32.273 29.011 3.262 RESID 23 (C): H 7.013 7.013 8.669 -1.656 RESID 24 (P): HA 4.301 4.301 4.239 0.062 RESID 24 (P): C 180.202 180.202 176.426 3.776 RESID 24 (P): CA 64.467 64.467 64.830 -0.363 RESID 24 (P): CB 32.182 32.182 31.584 0.598 RESID 25 (Y): N 126.810 126.810 117.515 9.295 RESID 25 (Y): HA 4.310 4.310 4.389 -0.079 RESID 25 (Y): C 178.632 178.632 177.640 0.992 RESID 25 (Y): CA 61.715 61.715 59.963 1.752 RESID 25 (Y): CB 37.776 37.776 37.925 -0.149 RESID 25 (Y): H 9.569 9.569 7.656 1.913 RESID 26 (C): N 127.984 127.984 120.347 7.637 RESID 26 (C): HA 4.019 4.019 4.121 -0.102 RESID 26 (C): C 176.642 176.642 176.705 -0.063 RESID 26 (C): CA 64.559 64.559 61.987 2.571 RESID 26 (C): CB 28.238 28.238 26.313 1.925 RESID 26 (C): H 9.239 9.239 8.076 1.163 RESID 27 (V): N 121.054 121.054 120.416 0.638 RESID 27 (V): HA 3.587 3.587 3.568 0.019 RESID 27 (V): C 178.614 178.614 177.131 1.483 RESID 27 (V): CA 66.760 66.760 67.017 -0.258 RESID 27 (V): CB 32.090 32.090 31.939 0.151 RESID 27 (V): H 8.402 8.402 8.422 -0.020 RESID 28 (R): N 119.686 119.686 118.817 0.869 RESID 28 (R): HA 3.961 3.961 3.915 0.046 RESID 28 (R): C 178.742 178.742 178.332 0.410 RESID 28 (R): CA 59.606 59.606 59.694 -0.088 RESID 28 (R): CB 30.622 30.622 29.848 0.774 RESID 28 (R): H 7.655 7.655 8.129 -0.474 RESID 29 (A): N 122.324 122.324 122.569 -0.245 RESID 29 (A): HA 4.011 4.011 4.082 -0.071 RESID 29 (A): C 178.906 178.906 179.683 -0.777 RESID 29 (A): CA 55.112 55.112 55.111 0.001 RESID 29 (A): CB 18.607 18.607 18.315 0.292 RESID 29 (A): H 8.175 8.175 8.297 -0.122 RESID 30 (E): N 117.151 117.151 118.435 -1.284 RESID 30 (E): HA 3.537 3.537 3.952 -0.415 RESID 30 (E): C 178.030 178.030 178.968 -0.938 RESID 30 (E): CA 60.615 60.615 59.741 0.874 RESID 30 (E): CB 29.522 29.522 29.489 0.033 RESID 30 (E): H 8.689 8.689 8.557 0.132 RESID 31 (K): N 119.597 119.597 119.886 -0.289 RESID 31 (K): HA 4.036 4.036 3.978 0.058 RESID 31 (K): C 179.746 179.746 179.036 0.710 RESID 31 (K): CA 59.789 59.789 59.541 0.248 RESID 31 (K): CB 32.548 32.548 32.375 0.173 RESID 31 (K): H 8.359 8.359 7.890 0.469 RESID 32 (L): N 121.147 121.147 121.312 -0.165 RESID 32 (L): HA 4.052 4.052 4.106 -0.054 RESID 32 (L): C 179.198 179.198 178.684 0.514 RESID 32 (L): CA 58.505 58.505 57.510 0.995 RESID 32 (L): CB 42.179 42.179 41.772 0.407 RESID 32 (L): H 7.610 7.610 7.854 -0.244 RESID 33 (L): N 118.120 118.120 118.771 -0.651 RESID 33 (L): HA 3.762 3.762 3.791 -0.029 RESID 33 (L): C 179.234 179.234 179.046 0.188 RESID 33 (L): CA 58.414 58.414 58.675 -0.261 RESID 33 (L): CB 42.454 42.454 41.398 1.056 RESID 33 (L): H 7.904 7.904 8.690 -0.786 RESID 34 (H): N 117.939 117.939 116.987 0.952 RESID 34 (H): HA 4.633 4.633 4.348 0.285 RESID 34 (H): C 176.879 176.879 177.926 -1.047 RESID 34 (H): CA 59.422 59.422 59.010 0.412 RESID 34 (H): CB 30.072 30.072 29.926 0.146 RESID 34 (H): H 8.876 8.876 8.200 0.676 RESID 35 (A): N 118.133 118.133 122.266 -4.133 RESID 35 (A): HA 4.285 4.285 4.254 0.031 RESID 35 (A): C 178.395 178.395 178.739 -0.344 RESID 35 (A): CA 53.185 53.185 54.254 -1.069 RESID 35 (A): CB 18.515 18.515 18.846 -0.331 RESID 35 (A): H 7.229 7.229 7.945 -0.716 RESID 36 (R): N 115.692 115.692 116.871 -1.179 RESID 36 (R): HA 4.442 4.442 4.682 -0.240 RESID 36 (R): C 175.693 175.693 175.027 0.666 RESID 36 (R): CA 54.745 54.745 53.800 0.945 RESID 36 (R): CB 32.548 32.548 30.081 2.467 RESID 36 (R): H 7.647 7.647 7.854 -0.207 RESID 37 (T): N 114.964 114.964 110.895 4.069 RESID 37 (T): HA 4.651 4.651 3.766 0.885 RESID 37 (T): C 170.636 170.636 173.717 -3.081 RESID 37 (T): CA 60.523 60.523 63.514 -2.991 RESID 37 (T): CB 68.870 68.870 67.079 1.790 RESID 37 (T): H 8.087 8.087 7.811 0.276 RESID 38 (K): N 121.835 121.835 122.035 -0.200 RESID 38 (K): HA 4.667 4.667 4.167 0.500 RESID 38 (K): C 178.139 178.139 175.631 2.508 RESID 38 (K): CA 55.295 55.295 55.917 -0.622 RESID 38 (K): CB 32.732 32.732 32.349 0.383 RESID 38 (K): H 8.299 8.299 7.811 0.488 RESID 39 (D): N 128.517 128.517 126.542 1.975 RESID 39 (D): HA 4.883 4.883 4.449 0.434 RESID 39 (D): C 172.754 172.754 174.887 -2.133 RESID 39 (D): CA 54.103 54.103 54.523 -0.420 RESID 39 (D): CB 40.987 40.987 40.913 0.074 RESID 39 (D): H 8.823 8.823 8.374 0.449 RESID 40 (I): N 116.959 116.959 125.385 -8.426 RESID 40 (I): HA 5.273 5.273 4.771 0.502 RESID 40 (I): C 174.470 174.470 174.661 -0.191 RESID 40 (I): CA 57.038 57.038 59.203 -2.165 RESID 40 (I): CB 41.720 41.720 41.066 0.654 RESID 40 (I): H 7.273 7.273 7.609 -0.336 RESID 41 (T): N 125.545 125.545 124.748 0.797 RESID 41 (T): HA 4.260 4.260 4.566 -0.306 RESID 41 (T): C 171.476 171.476 172.559 -1.083 RESID 41 (T): CA 61.807 61.807 61.329 0.478 RESID 41 (T): CB 72.172 72.172 71.515 0.657 RESID 41 (T): H 8.564 8.564 8.738 -0.174 RESID 42 (V): N 126.913 126.913 126.150 0.763 RESID 42 (V): HA 4.243 4.243 4.647 -0.404 RESID 42 (V): C 174.086 174.086 174.111 -0.025 RESID 42 (V): CA 60.248 60.248 59.722 0.526 RESID 42 (V): CB 32.824 32.824 34.220 -1.396 RESID 42 (V): H 8.271 8.271 8.378 -0.107 RESID 43 (H): N 127.392 127.392 129.045 -1.653 RESID 43 (H): HA 4.567 4.567 4.787 -0.220 RESID 43 (H): C 174.543 174.543 173.993 0.550 RESID 43 (H): CA 54.103 54.103 55.056 -0.953 RESID 43 (H): CB 31.815 31.815 31.097 0.718 RESID 43 (H): H 8.829 8.829 8.953 -0.124 RESID 44 (Y): N 126.221 126.221 126.480 -0.259 RESID 44 (Y): HA 5.206 5.206 5.019 0.187 RESID 44 (Y): C 177.865 177.865 176.902 0.963 RESID 44 (Y): CA 57.313 57.313 57.576 -0.263 RESID 44 (Y): CB 35.850 35.850 37.336 -1.486 RESID 44 (Y): H 8.938 8.938 9.254 -0.316 RESID 45 (V): N 120.086 120.086 121.192 -1.106 RESID 45 (V): HA 4.351 4.351 4.043 0.308 RESID 45 (V): C 176.952 176.952 176.988 -0.036 RESID 45 (V): CA 63.917 63.917 65.101 -1.184 RESID 45 (V): CB 31.264 31.264 31.495 -0.231 RESID 45 (V): H 9.037 9.037 8.188 0.849 RESID 46 (D): N 118.427 118.427 120.477 -2.050 RESID 46 (D): HA 4.409 4.409 4.587 -0.178 RESID 46 (D): C 176.989 176.989 176.913 0.076 RESID 46 (D): CA 54.745 54.745 56.299 -1.554 RESID 46 (D): CB 36.859 36.859 40.784 -3.925 RESID 46 (D): H 10.711 10.711 8.566 2.145 RESID 47 (K): N 119.396 119.396 118.169 1.227 RESID 47 (K): HA 4.542 4.542 4.477 0.065 RESID 47 (K): C 176.350 176.350 176.724 -0.374 RESID 47 (K): CA 55.020 55.020 56.068 -1.048 RESID 47 (K): CB 32.640 32.640 33.449 -0.809 RESID 47 (K): H 7.801 7.801 7.990 -0.189 RESID 48 (M): N 118.957 118.957 122.166 -3.209 RESID 48 (M): C 177.500 177.500 177.768 -0.268 RESID 48 (M): CA 54.928 54.928 55.961 -1.033 RESID 48 (M): CB 36.492 36.492 33.901 2.591 RESID 48 (M): H 7.331 7.331 8.107 -0.776 RESID 49 (S): HA 4.260 4.260 4.221 0.039 RESID 49 (S): C 176.898 176.898 176.573 0.325 RESID 49 (S): CA 61.899 61.899 61.603 0.296 RESID 50 (E): N 121.350 121.350 121.406 -0.056 RESID 50 (E): HA 4.750 4.750 4.282 0.468 RESID 50 (E): C 176.971 176.971 178.260 -1.289 RESID 50 (E): CA 56.487 56.487 57.264 -0.777 RESID 50 (E): CB 28.238 28.238 29.416 -1.178 RESID 50 (E): H 10.024 10.024 8.711 1.313 RESID 51 (G): N 109.546 109.546 107.491 2.055 RESID 51 (G): C 175.602 175.602 175.715 -0.113 RESID 51 (G): CA 48.875 48.875 47.401 1.474 RESID 51 (G): H 8.124 8.124 8.059 0.065 RESID 52 (E): N 120.614 120.614 121.003 -0.389 RESID 52 (E): HA 4.202 4.202 4.075 0.127 RESID 52 (E): C 180.056 180.056 178.235 1.821 RESID 52 (E): CA 59.422 59.422 58.925 0.497 RESID 52 (E): CB 28.971 28.971 29.322 -0.351 RESID 52 (E): H 8.821 8.821 8.451 0.370 RESID 53 (Q): N 123.591 123.591 119.672 3.919 RESID 53 (Q): HA 4.144 4.144 4.084 0.060 RESID 53 (Q): C 179.600 179.600 178.242 1.358 RESID 53 (Q): CA 59.056 59.056 58.684 0.373 RESID 53 (Q): CB 27.687 27.687 28.576 -0.889 RESID 53 (Q): H 8.117 8.117 7.798 0.319 RESID 54 (L): N 120.960 120.960 120.210 0.750 RESID 54 (L): HA 4.011 4.011 3.949 0.062 RESID 54 (L): C 179.417 179.417 179.037 0.380 RESID 54 (L): CA 57.863 57.863 57.201 0.662 RESID 54 (L): CB 40.436 40.436 40.850 -0.414 RESID 54 (L): H 8.249 8.249 8.039 0.210 RESID 55 (R): N 118.038 118.038 119.196 -1.158 RESID 55 (R): HA 3.795 3.795 3.918 -0.123 RESID 55 (R): C 180.439 180.439 178.872 1.567 RESID 55 (R): CA 60.615 60.615 59.912 0.703 RESID 55 (R): CB 29.522 29.522 29.946 -0.424 RESID 55 (R): H 8.402 8.402 8.361 0.041 RESID 56 (G): N 110.675 110.675 105.754 4.921 RESID 56 (G): C 176.350 176.350 176.372 -0.022 RESID 56 (G): CA 47.224 47.224 46.940 0.284 RESID 56 (G): H 8.376 8.376 8.265 0.111 RESID 57 (E): N 124.469 124.469 121.650 2.819 RESID 57 (E): HA 4.077 4.077 4.214 -0.137 RESID 57 (E): C 180.184 180.184 178.841 1.343 RESID 57 (E): CA 59.606 59.606 57.913 1.693 RESID 57 (E): CB 29.980 29.980 29.421 0.559 RESID 57 (E): H 8.146 8.146 7.595 0.551 RESID 58 (I): N 121.352 121.352 121.211 0.141 RESID 58 (I): HA 3.687 3.687 3.828 -0.141 RESID 58 (I): C 178.030 178.030 177.743 0.287 RESID 58 (I): CA 65.568 65.568 65.566 0.002 RESID 58 (I): CB 38.327 38.327 38.071 0.256 RESID 58 (I): H 8.201 8.201 7.784 0.417 RESID 59 (Y): N 121.934 121.934 119.823 2.111 RESID 59 (Y): HA 4.135 4.135 4.321 -0.186 RESID 59 (Y): C 178.322 178.322 178.092 0.230 RESID 59 (Y): CA 61.991 61.991 61.801 0.190 RESID 59 (Y): CB 37.960 37.960 39.013 -1.052 RESID 59 (Y): H 8.256 8.256 8.861 -0.605 RESID 60 (Q): N 119.694 119.694 117.608 2.086 RESID 60 (Q): HA 3.679 3.679 4.046 -0.367 RESID 60 (Q): C 177.336 177.336 176.304 1.032 RESID 60 (Q): CA 58.780 58.780 58.066 0.714 RESID 60 (Q): CB 28.513 28.513 28.288 0.225 RESID 60 (Q): H 8.512 8.512 8.071 0.441 RESID 61 (A): N 117.444 117.444 119.763 -2.319 RESID 61 (A): HA 3.969 3.969 3.972 -0.003 RESID 61 (A): C 179.180 179.180 177.680 1.500 RESID 61 (A): CA 53.736 53.736 53.321 0.415 RESID 61 (A): CB 19.157 19.157 18.706 0.451 RESID 61 (A): H 7.749 7.749 7.484 0.265 RESID 62 (Y): N 113.265 113.265 114.901 -1.636 RESID 62 (Y): HA 4.525 4.525 4.455 0.070 RESID 62 (Y): C 175.036 175.036 175.030 0.006 RESID 62 (Y): CA 57.313 57.313 56.989 0.324 RESID 62 (Y): CB 38.969 38.969 38.998 -0.029 RESID 62 (Y): H 7.801 7.801 7.936 -0.135 RESID 63 (K): N 117.584 117.584 116.109 1.475 RESID 63 (K): HA 3.504 3.504 2.840 0.664 RESID 63 (K): C 173.812 173.812 174.155 -0.343 RESID 63 (K): CA 56.671 56.671 56.941 -0.270 RESID 63 (K): CB 28.513 28.513 29.148 -0.635 RESID 63 (K): H 8.098 8.098 7.640 0.458 RESID 64 (H): N 118.618 118.618 115.774 2.844 RESID 64 (H): HA 4.957 4.957 4.864 0.092 RESID 64 (H): C 175.985 175.985 174.595 1.390 RESID 64 (H): CA 55.754 55.754 54.951 0.803 RESID 64 (H): CB 34.933 34.933 33.748 1.185 RESID 64 (H): H 6.524 6.524 7.245 -0.721 RESID 65 (E): N 126.723 126.723 119.881 6.842 RESID 65 (E): HA 4.393 4.393 4.554 -0.161 RESID 65 (E): C 175.346 175.346 176.139 -0.793 RESID 65 (E): CA 56.946 56.946 57.045 -0.099 RESID 65 (E): CB 32.273 32.273 30.761 1.512 RESID 65 (E): H 9.188 9.188 8.797 0.391 RESID 66 (T): N 108.043 108.043 112.109 -4.066 RESID 66 (T): HA 4.393 4.393 4.490 -0.097 RESID 66 (T): C 174.579 174.579 172.911 1.668 RESID 66 (T): CA 59.698 59.698 61.413 -1.716 RESID 66 (T): CB 71.071 71.071 70.704 0.367 RESID 66 (T): H 6.296 6.296 7.466 -1.170 RESID 67 (V): N 112.473 112.473 119.687 -7.214 RESID 67 (V): C 173.027 173.027 174.668 -1.641 RESID 67 (V): CA 58.047 58.047 62.400 -4.353 RESID 67 (V): CB 32.182 32.182 31.031 1.151 RESID 67 (V): H 7.688 7.688 8.679 -0.991 RESID 68 (P): HA 5.430 5.430 4.514 0.916 RESID 68 (P): C 176.405 176.405 175.659 0.746 RESID 68 (P): CA 61.807 61.807 62.263 -0.456 RESID 68 (P): CB 34.841 34.841 32.275 2.566 RESID 69 (A): N 124.309 124.309 122.474 1.835 RESID 69 (A): HA 4.808 4.808 4.632 0.176 RESID 69 (A): C 175.273 175.273 176.276 -1.003 RESID 69 (A): CA 51.351 51.351 51.197 0.154 RESID 69 (A): CB 21.725 21.725 20.529 1.196 RESID 69 (A): H 8.952 8.952 7.891 1.061 RESID 70 (I): N 124.569 124.569 122.700 1.869 RESID 70 (I): HA 4.550 4.550 4.860 -0.310 RESID 70 (I): C 172.553 172.553 174.034 -1.481 RESID 70 (I): CA 62.082 62.082 60.274 1.808 RESID 70 (I): CB 40.069 40.069 41.494 -1.425 RESID 70 (I): H 8.447 8.447 8.656 -0.209 RESID 71 (F): N 127.490 127.490 123.878 3.612 RESID 71 (F): HA 5.223 5.223 5.633 -0.410 RESID 71 (F): C 174.798 174.798 174.674 0.124 RESID 71 (F): CA 56.121 56.121 56.194 -0.073 RESID 71 (F): CB 42.087 42.087 43.761 -1.674 RESID 71 (F): H 9.219 9.219 9.391 -0.172 RESID 72 (I): N 118.614 118.614 121.924 -3.310 RESID 72 (I): HA 5.107 5.107 5.038 0.069 RESID 72 (I): C 177.518 177.518 176.053 1.465 RESID 72 (I): CA 60.523 60.523 60.438 0.085 RESID 72 (I): CB 40.987 40.987 40.641 0.346 RESID 72 (I): H 8.715 8.715 9.097 -0.382 RESID 73 (N): N 129.431 129.431 125.432 3.999 RESID 73 (N): HA 4.667 4.667 4.437 0.230 RESID 73 (N): C 175.273 175.273 175.732 -0.459 RESID 73 (N): CA 54.561 54.561 54.406 0.155 RESID 73 (N): CB 37.318 37.318 36.676 0.642 RESID 73 (N): H 10.691 10.691 9.387 1.304 RESID 74 (G): N 104.235 104.235 102.416 1.819 RESID 74 (G): C 172.754 172.754 174.374 -1.620 RESID 74 (G): CA 45.022 45.022 45.296 -0.274 RESID 74 (G): H 9.529 9.529 8.835 0.694 RESID 75 (N): N 119.009 119.009 119.851 -0.842 RESID 75 (N): HA 5.098 5.098 5.011 0.087 RESID 75 (N): C 174.269 174.269 174.117 0.152 RESID 75 (N): CA 51.626 51.626 52.364 -0.738 RESID 75 (N): CB 39.978 39.978 39.575 0.403 RESID 75 (N): H 8.116 8.116 8.257 -0.141 RESID 76 (F): N 124.901 124.901 122.906 1.995 RESID 76 (F): HA 3.654 3.654 4.736 -1.082 RESID 76 (F): C 175.273 175.273 174.491 0.782 RESID 76 (F): CA 57.863 57.863 56.126 1.737 RESID 76 (F): CB 38.877 38.877 40.675 -1.798 RESID 76 (F): H 9.004 9.004 8.463 0.541 RESID 77 (I): N 126.459 126.459 126.329 0.130 RESID 77 (I): C 174.506 174.506 172.909 1.597 RESID 77 (I): CA 58.505 58.505 59.592 -1.087 RESID 77 (I): CB 37.410 37.410 42.364 -4.954 RESID 77 (I): H 8.161 8.161 8.275 -0.114 RESID 78 (G): C 172.005 172.005 173.077 -1.072 RESID 78 (G): CA 43.555 43.555 44.151 -0.596 RESID 79 (G): N 109.745 109.745 112.714 -2.969 RESID 79 (G): C 174.981 174.981 174.019 0.962 RESID 79 (G): CA 43.463 43.463 44.526 -1.063 RESID 79 (G): H 9.114 9.114 8.055 1.059 RESID 80 (C): N 120.764 120.764 121.670 -0.906 RESID 80 (C): C 176.533 176.533 175.877 0.656 RESID 80 (C): CA 63.825 63.825 61.690 2.135 RESID 80 (C): CB 26.770 26.770 26.657 0.114 RESID 80 (C): H 8.571 8.571 8.827 -0.256 RESID 81 (S): HA 3.903 3.903 4.063 -0.160 RESID 81 (S): C 177.318 177.318 176.374 0.944 RESID 81 (S): CA 61.440 61.440 62.860 -1.420 RESID 82 (D): N 122.226 122.226 122.148 0.078 RESID 82 (D): HA 4.351 4.351 4.420 -0.069 RESID 82 (D): C 177.993 177.993 178.095 -0.102 RESID 82 (D): CA 57.129 57.129 56.386 0.743 RESID 82 (D): CB 41.537 41.537 40.493 1.044 RESID 82 (D): H 7.060 7.060 7.806 -0.746 RESID 83 (L): N 121.542 121.542 120.997 0.545 RESID 83 (L): HA 3.787 3.787 3.948 -0.161 RESID 83 (L): C 177.957 177.957 178.301 -0.344 RESID 83 (L): CA 57.863 57.863 57.931 -0.068 RESID 83 (L): CB 42.087 42.087 41.978 0.109 RESID 83 (L): H 7.793 7.793 7.644 0.149 RESID 84 (E): N 117.702 117.702 118.939 -1.237 RESID 84 (E): HA 3.820 3.820 3.828 -0.008 RESID 84 (E): C 179.161 179.161 178.652 0.509 RESID 84 (E): CA 59.698 59.698 59.416 0.282 RESID 84 (E): CB 29.522 29.522 29.380 0.142 RESID 84 (E): H 8.432 8.432 8.590 -0.158 RESID 85 (A): N 122.903 122.903 121.699 1.204 RESID 85 (A): HA 4.177 4.177 4.105 0.072 RESID 85 (A): C 179.892 179.892 179.349 0.543 RESID 85 (A): CA 55.295 55.295 55.100 0.195 RESID 85 (A): CB 17.781 17.781 18.194 -0.413 RESID 85 (A): H 7.890 7.890 7.925 -0.035 RESID 86 (L): N 118.087 118.087 119.057 -0.970 RESID 86 (L): HA 4.019 4.019 3.967 0.052 RESID 86 (L): C 179.764 179.764 178.687 1.077 RESID 86 (L): CA 57.680 57.680 57.231 0.449 RESID 86 (L): CB 42.821 42.821 41.435 1.386 RESID 86 (L): H 7.567 7.567 7.592 -0.025 RESID 87 (D): N 119.239 119.239 119.630 -0.391 RESID 87 (D): HA 4.501 4.501 4.372 0.129 RESID 87 (D): C 179.563 179.563 178.492 1.071 RESID 87 (D): CA 56.854 56.854 57.165 -0.311 RESID 87 (D): CB 41.996 41.996 40.907 1.089 RESID 87 (D): H 7.985 7.985 7.782 0.203 RESID 88 (K): N 121.741 121.741 118.582 3.159 RESID 88 (K): HA 4.036 4.036 4.127 -0.091 RESID 88 (K): C 178.778 178.778 178.753 0.025 RESID 88 (K): CA 59.147 59.147 58.122 1.025 RESID 88 (K): CB 32.182 32.182 32.546 -0.364 RESID 88 (K): H 8.461 8.461 7.941 0.519 RESID 89 (E): N 115.496 115.496 116.898 -1.402 RESID 89 (E): HA 4.310 4.310 4.239 0.071 RESID 89 (E): C 176.806 176.806 177.253 -0.447 RESID 89 (E): CA 56.212 56.212 56.742 -0.530 RESID 89 (E): CB 30.347 30.347 30.204 0.143 RESID 89 (E): H 7.838 7.838 8.232 -0.394 RESID 90 (G): N 108.622 108.622 107.576 1.046 RESID 90 (G): C 175.985 175.985 174.369 1.616 RESID 90 (G): CA 46.215 46.215 45.490 0.725 RESID 90 (G): H 7.992 7.992 7.900 0.092 RESID 91 (K): N 117.355 117.355 117.223 0.132 RESID 91 (K): HA 4.326 4.326 4.520 -0.194 RESID 91 (K): C 177.518 177.518 176.086 1.432 RESID 91 (K): CA 56.487 56.487 56.181 0.306 RESID 91 (K): CB 35.117 35.117 33.889 1.228 RESID 91 (K): H 8.047 8.047 7.997 0.050 RESID 92 (L): N 121.641 121.641 120.548 1.093 RESID 92 (L): HA 3.953 3.953 4.143 -0.190 RESID 92 (L): C 177.518 177.518 176.989 0.529 RESID 92 (L): CA 57.496 57.496 57.038 0.458 RESID 92 (L): CB 41.170 41.170 42.180 -1.010 RESID 92 (L): H 7.582 7.582 7.538 0.044 RESID 93 (D): N 118.032 118.032 119.494 -1.462 RESID 93 (D): HA 4.218 4.218 4.356 -0.138 RESID 93 (D): C 179.344 179.344 178.176 1.168 RESID 93 (D): CA 57.955 57.955 56.419 1.536 RESID 93 (D): CB 39.886 39.886 39.643 0.243 RESID 93 (D): H 8.194 8.194 8.585 -0.391 RESID 94 (G): N 107.012 107.012 108.370 -1.358 RESID 94 (G): C 176.368 176.368 175.935 0.433 RESID 94 (G): CA 46.398 46.398 46.219 0.179 RESID 94 (G): H 8.271 8.271 8.448 -0.177 RESID 95 (L): N 120.472 120.472 120.528 -0.056 RESID 95 (L): HA 4.252 4.252 4.190 0.062 RESID 95 (L): C 178.285 178.285 178.193 0.092 RESID 95 (L): CA 56.487 56.487 56.383 0.104 RESID 95 (L): CB 42.729 42.729 42.016 0.713 RESID 95 (L): H 7.475 7.475 7.494 -0.019 RESID 96 (L): N 116.181 116.181 118.328 -2.147 RESID 96 (L): HA 4.260 4.260 4.038 0.222 RESID 96 (L): C 176.186 176.186 177.570 -1.384 RESID 96 (L): CA 54.561 54.561 55.489 -0.928 RESID 96 (L): CB 42.271 42.271 41.414 0.857 RESID 96 (L): H 7.394 7.394 7.573 -0.179 N HA C CA CB H RESID 6 (I): 1.309 -0.151 -0.288 0.752 -0.286 0.659 RESID 7 (A): -0.916 0.022 0.358 0.139 0.277 -0.233 RESID 8 (S): -3.475 0.077 0.880 -1.668 -0.167 -0.038 RESID 9 (M): 2.181 0.022 3.047 -0.282 2.457 0.015 RESID 10 (I): -1.925 -0.086 -2.228 1.923 0.921 1.048 RESID 11 (K): -1.478 0.222 -0.413 -2.218 0.062 -0.556 RESID 12 (G): -1.988 ----- -2.378 1.089 ----- 0.213 RESID 13 (N): -2.147 -0.306 -0.482 -2.133 -0.045 -0.444 RESID 14 (K): 0.765 -0.331 0.411 1.242 -1.986 -0.190 RESID 15 (V): 0.081 -0.119 0.022 0.490 -1.593 0.208 RESID 16 (V): 0.719 -0.109 -0.638 0.399 0.048 -0.247 RESID 17 (V): 2.561 -0.121 -0.673 -0.332 -0.349 -0.572 RESID 18 (F): 1.536 0.020 0.035 0.683 -2.410 -0.240 RESID 19 (S): 4.665 0.383 1.036 0.845 2.847 0.102 RESID 20 (W): 2.301 0.645 1.441 -1.629 1.527 -0.027 RESID 21 (V): 0.787 ----- 1.316 3.142 0.940 0.844 RESID 22 (T): ----- -0.037 0.543 -0.731 -0.453 ----- RESID 23 (C): 0.869 ----- 0.248 0.439 3.262 -1.656 RESID 24 (P): ----- 0.062 3.776 -0.363 0.598 ----- RESID 25 (Y): 9.295 -0.079 0.992 1.752 -0.149 1.913 RESID 26 (C): 7.637 -0.102 -0.063 2.571 1.925 1.163 RESID 27 (V): 0.638 0.019 1.483 -0.258 0.151 -0.020 RESID 28 (R): 0.869 0.046 0.410 -0.088 0.774 -0.474 RESID 29 (A): -0.245 -0.071 -0.777 0.001 0.292 -0.122 RESID 30 (E): -1.284 -0.415 -0.938 0.874 0.033 0.132 RESID 31 (K): -0.289 0.058 0.710 0.248 0.173 0.469 RESID 32 (L): -0.165 -0.054 0.514 0.995 0.407 -0.244 RESID 33 (L): -0.651 -0.029 0.188 -0.261 1.056 -0.786 RESID 34 (H): 0.952 0.285 -1.047 0.412 0.146 0.676 RESID 35 (A): -4.133 0.031 -0.344 -1.069 -0.331 -0.716 RESID 36 (R): -1.179 -0.240 0.666 0.945 2.467 -0.207 RESID 37 (T): 4.069 0.885 -3.081 -2.991 1.790 0.276 RESID 38 (K): -0.200 0.500 2.508 -0.622 0.383 0.488 RESID 39 (D): 1.975 0.434 -2.133 -0.420 0.074 0.449 RESID 40 (I): -8.426 0.502 -0.191 -2.165 0.654 -0.336 RESID 41 (T): 0.797 -0.306 -1.083 0.478 0.657 -0.174 RESID 42 (V): 0.763 -0.404 -0.025 0.526 -1.396 -0.107 RESID 43 (H): -1.653 -0.220 0.550 -0.953 0.718 -0.124 RESID 44 (Y): -0.259 0.187 0.963 -0.263 -1.486 -0.316 RESID 45 (V): -1.106 0.308 -0.036 -1.184 -0.231 0.849 RESID 46 (D): -2.050 -0.178 0.076 -1.554 -3.925 2.145 RESID 47 (K): 1.227 0.065 -0.374 -1.048 -0.809 -0.189 RESID 48 (M): -3.209 ----- -0.268 -1.033 2.591 -0.776 RESID 49 (S): ----- 0.039 0.325 0.296 ----- ----- RESID 50 (E): -0.056 0.468 -1.289 -0.777 -1.178 1.313 RESID 51 (G): 2.055 ----- -0.113 1.474 ----- 0.065 RESID 52 (E): -0.389 0.127 1.821 0.497 -0.351 0.370 RESID 53 (Q): 3.919 0.060 1.358 0.373 -0.889 0.319 RESID 54 (L): 0.750 0.062 0.380 0.662 -0.414 0.210 RESID 55 (R): -1.158 -0.123 1.567 0.703 -0.424 0.041 RESID 56 (G): 4.921 ----- -0.022 0.284 ----- 0.111 RESID 57 (E): 2.819 -0.137 1.343 1.693 0.559 0.551 RESID 58 (I): 0.141 -0.141 0.287 0.002 0.256 0.417 RESID 59 (Y): 2.111 -0.186 0.230 0.190 -1.052 -0.605 RESID 60 (Q): 2.086 -0.367 1.032 0.714 0.225 0.441 RESID 61 (A): -2.319 -0.003 1.500 0.415 0.451 0.265 RESID 62 (Y): -1.636 0.070 0.006 0.324 -0.029 -0.135 RESID 63 (K): 1.475 0.664 -0.343 -0.270 -0.635 0.458 RESID 64 (H): 2.844 0.092 1.390 0.803 1.185 -0.721 RESID 65 (E): 6.842 -0.161 -0.793 -0.099 1.512 0.391 RESID 66 (T): -4.066 -0.097 1.668 -1.716 0.367 -1.170 RESID 67 (V): -7.214 ----- -1.641 -4.353 1.151 -0.991 RESID 68 (P): ----- 0.916 0.746 -0.456 2.566 ----- RESID 69 (A): 1.835 0.176 -1.003 0.154 1.196 1.061 RESID 70 (I): 1.869 -0.310 -1.481 1.808 -1.425 -0.209 RESID 71 (F): 3.612 -0.410 0.124 -0.073 -1.674 -0.172 RESID 72 (I): -3.310 0.069 1.465 0.085 0.346 -0.382 RESID 73 (N): 3.999 0.230 -0.459 0.155 0.642 1.304 RESID 74 (G): 1.819 ----- -1.620 -0.274 ----- 0.694 RESID 75 (N): -0.842 0.087 0.152 -0.738 0.403 -0.141 RESID 76 (F): 1.995 -1.082 0.782 1.737 -1.798 0.541 RESID 77 (I): 0.130 ----- 1.597 -1.087 -4.954 -0.114 RESID 78 (G): ----- ----- -1.072 -0.596 ----- ----- RESID 79 (G): -2.969 ----- 0.962 -1.063 ----- 1.059 RESID 80 (C): -0.906 ----- 0.656 2.135 0.114 -0.256 RESID 81 (S): ----- -0.160 0.944 -1.420 ----- ----- RESID 82 (D): 0.078 -0.069 -0.102 0.743 1.044 -0.746 RESID 83 (L): 0.545 -0.161 -0.344 -0.068 0.109 0.149 RESID 84 (E): -1.237 -0.008 0.509 0.282 0.142 -0.158 RESID 85 (A): 1.204 0.072 0.543 0.195 -0.413 -0.035 RESID 86 (L): -0.970 0.052 1.077 0.449 1.386 -0.025 RESID 87 (D): -0.391 0.129 1.071 -0.311 1.089 0.203 RESID 88 (K): 3.159 -0.091 0.025 1.025 -0.364 0.519 RESID 89 (E): -1.402 0.071 -0.447 -0.530 0.143 -0.394 RESID 90 (G): 1.046 ----- 1.616 0.725 ----- 0.092 RESID 91 (K): 0.132 -0.194 1.432 0.306 1.228 0.050 RESID 92 (L): 1.093 -0.190 0.529 0.458 -1.010 0.044 RESID 93 (D): -1.462 -0.138 1.168 1.536 0.243 -0.391 RESID 94 (G): -1.358 ----- 0.433 0.179 ----- -0.177 RESID 95 (L): -0.056 0.062 0.092 0.104 0.713 -0.019 RESID 96 (L): -2.147 0.222 -1.384 -0.928 0.857 -0.179 DATA CS_STAT_INFO N RMS: 2.745 ppm Count: 85 Average Difference: -0.327 +/- 2.742 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 94 Average Difference: -0.038 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 1.155 ppm Count: 92 Average Difference: -0.242 +/- 1.136 ppm DATA CS_STAT_INFO CA RMS: 1.199 ppm Count: 92 Average Difference: -0.059 +/- 1.204 ppm DATA CS_STAT_INFO CB RMS: 1.338 ppm Count: 82 Average Difference: -0.143 +/- 1.338 ppm DATA CS_STAT_INFO HN RMS: 0.621 ppm Count: 85 Average Difference: -0.077 +/- 0.620 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 5 (S): HA 4.492 4.492 4.803 -0.311 RESID 5 (S): C 176.496 176.496 176.216 0.280 RESID 5 (S): CA 59.422 59.422 56.547 2.874 RESID 5 (S): CB 64.100 64.100 65.823 -1.723 RESID 6 (I): N 120.626 120.626 120.106 0.520 RESID 6 (I): HA 3.811 3.811 3.897 -0.086 RESID 6 (I): C 176.952 176.952 177.206 -0.254 RESID 6 (I): CA 64.100 64.100 63.943 0.157 RESID 6 (I): CB 37.410 37.410 37.279 0.131 RESID 6 (I): H 9.168 9.168 8.551 0.617 RESID 7 (A): N 122.320 122.320 123.252 -0.932 RESID 7 (A): HA 3.894 3.894 3.887 0.007 RESID 7 (A): C 179.837 179.837 179.436 0.401 RESID 7 (A): CA 55.203 55.203 54.995 0.208 RESID 7 (A): CB 18.148 18.148 17.843 0.305 RESID 7 (A): H 7.882 7.882 8.080 -0.198 RESID 8 (S): N 110.329 110.329 113.401 -3.072 RESID 8 (S): HA 4.227 4.227 4.217 0.010 RESID 8 (S): C 177.409 177.409 177.107 0.302 RESID 8 (S): CA 60.156 60.156 61.324 -1.168 RESID 8 (S): CB 62.908 62.908 63.070 -0.162 RESID 8 (S): H 7.647 7.647 7.748 -0.101 RESID 9 (M): N 122.133 122.133 120.284 1.849 RESID 9 (M): HA 4.127 4.127 4.199 -0.072 RESID 9 (M): C 180.841 180.841 177.811 3.030 RESID 9 (M): CA 59.147 59.147 58.784 0.363 RESID 9 (M): CB 35.025 35.025 32.597 2.428 RESID 9 (M): H 7.787 7.787 7.800 -0.013 RESID 10 (I): N 115.009 115.009 116.489 -1.480 RESID 10 (I): HA 3.762 3.762 3.857 -0.095 RESID 10 (I): C 174.981 174.981 177.320 -2.339 RESID 10 (I): CA 65.293 65.293 62.372 2.921 RESID 10 (I): CB 37.776 37.776 36.460 1.316 RESID 10 (I): H 8.315 8.315 7.523 0.792 RESID 11 (K): N 117.153 117.153 117.933 -0.780 RESID 11 (K): HA 4.509 4.509 4.299 0.210 RESID 11 (K): C 177.774 177.774 177.914 -0.140 RESID 11 (K): CA 55.479 55.479 57.711 -2.232 RESID 11 (K): CB 32.273 32.273 32.170 0.103 RESID 11 (K): H 6.877 6.877 7.487 -0.610 RESID 12 (G): N 106.134 106.134 107.461 -1.327 RESID 12 (G): C 172.553 172.553 174.743 -2.190 RESID 12 (G): CA 46.306 46.306 45.254 1.052 RESID 12 (G): H 7.757 7.757 7.821 -0.064 RESID 13 (N): N 115.402 115.402 117.048 -1.646 RESID 13 (N): HA 4.592 4.592 4.948 -0.356 RESID 13 (N): C 174.068 174.068 174.215 -0.147 RESID 13 (N): CA 50.159 50.159 52.155 -1.996 RESID 13 (N): CB 40.895 40.895 41.630 -0.735 RESID 13 (N): H 7.214 7.214 7.715 -0.501 RESID 14 (K): N 122.033 122.033 121.508 0.525 RESID 14 (K): HA 4.069 4.069 4.151 -0.082 RESID 14 (K): C 176.533 176.533 176.158 0.375 RESID 14 (K): CA 59.973 59.973 58.783 1.190 RESID 14 (K): CB 31.540 31.540 33.228 -1.688 RESID 14 (K): H 8.351 8.351 8.689 -0.338 RESID 15 (V): N 117.450 117.450 117.476 -0.026 RESID 15 (V): HA 5.024 5.024 4.927 0.097 RESID 15 (V): C 174.543 174.543 174.378 0.165 RESID 15 (V): CA 60.340 60.340 60.680 -0.340 RESID 15 (V): CB 32.732 32.732 34.545 -1.813 RESID 15 (V): H 8.021 8.021 7.635 0.386 RESID 16 (V): N 128.604 128.604 127.531 1.073 RESID 16 (V): HA 4.891 4.891 5.113 -0.222 RESID 16 (V): C 173.922 173.922 174.521 -0.599 RESID 16 (V): CA 61.349 61.349 60.431 0.918 RESID 16 (V): CB 35.208 35.208 34.914 0.294 RESID 16 (V): H 8.909 8.909 9.008 -0.099 RESID 17 (V): N 126.814 126.814 125.299 1.515 RESID 17 (V): HA 5.015 5.015 5.066 -0.051 RESID 17 (V): C 173.593 173.593 174.313 -0.720 RESID 17 (V): CA 59.881 59.881 60.577 -0.695 RESID 17 (V): CB 35.483 35.483 35.842 -0.359 RESID 17 (V): H 8.359 8.359 8.850 -0.491 RESID 18 (F): N 125.697 125.697 125.707 -0.010 RESID 18 (F): HA 5.414 5.414 5.468 -0.054 RESID 18 (F): C 175.364 175.364 175.283 0.081 RESID 18 (F): CA 57.129 57.129 56.226 0.903 RESID 18 (F): CB 39.336 39.336 42.136 -2.800 RESID 18 (F): H 9.015 9.015 9.148 -0.133 RESID 19 (S): N 120.570 120.570 116.497 4.073 RESID 19 (S): HA 5.215 5.215 4.769 0.446 RESID 19 (S): C 173.539 173.539 172.257 1.282 RESID 19 (S): CA 57.863 57.863 57.126 0.737 RESID 19 (S): CB 69.512 69.512 65.585 3.927 RESID 19 (S): H 9.137 9.137 8.995 0.142 RESID 20 (W): N 122.520 122.520 121.816 0.704 RESID 20 (W): HA 5.945 5.945 5.172 0.773 RESID 20 (W): C 178.030 178.030 175.431 2.599 RESID 20 (W): CA 54.011 54.011 56.020 -2.009 RESID 20 (W): CB 33.190 33.190 32.018 1.172 RESID 20 (W): H 8.520 8.520 8.740 -0.220 RESID 21 (V): N 124.864 124.864 122.052 2.812 RESID 21 (V): C 177.208 177.208 175.772 1.436 RESID 21 (V): CA 65.384 65.384 62.194 3.190 RESID 21 (V): CB 32.273 32.273 32.029 0.244 RESID 21 (V): H 9.956 9.956 8.342 1.614 RESID 22 (T): HA 4.542 4.542 4.769 -0.227 RESID 22 (T): C 174.269 174.269 173.667 0.602 RESID 22 (T): CA 60.982 60.982 60.657 0.325 RESID 22 (T): CB 69.237 69.237 70.238 -1.001 RESID 23 (C): N 127.689 127.689 124.697 2.992 RESID 23 (C): C 175.054 175.054 174.558 0.496 RESID 23 (C): CA 56.396 56.396 56.244 0.152 RESID 23 (C): CB 32.273 32.273 29.961 2.312 RESID 23 (C): H 7.013 7.013 8.782 -1.769 RESID 24 (P): HA 4.301 4.301 4.285 0.016 RESID 24 (P): C 180.202 180.202 176.551 3.651 RESID 24 (P): CA 64.467 64.467 64.669 -0.202 RESID 24 (P): CB 32.182 32.182 31.713 0.469 RESID 25 (Y): N 126.810 126.810 118.461 8.349 RESID 25 (Y): HA 4.310 4.310 4.471 -0.161 RESID 25 (Y): C 178.632 178.632 177.947 0.685 RESID 25 (Y): CA 61.715 61.715 59.417 2.298 RESID 25 (Y): CB 37.776 37.776 37.932 -0.156 RESID 25 (Y): H 9.569 9.569 7.847 1.722 RESID 26 (C): N 127.984 127.984 120.184 7.800 RESID 26 (C): HA 4.019 4.019 4.184 -0.165 RESID 26 (C): C 176.642 176.642 176.953 -0.311 RESID 26 (C): CA 64.559 64.559 61.973 2.586 RESID 26 (C): CB 28.238 28.238 26.343 1.895 RESID 26 (C): H 9.239 9.239 8.253 0.986 RESID 27 (V): N 121.054 121.054 120.328 0.726 RESID 27 (V): HA 3.587 3.587 3.595 -0.008 RESID 27 (V): C 178.614 178.614 177.172 1.442 RESID 27 (V): CA 66.760 66.760 66.779 -0.019 RESID 27 (V): CB 32.090 32.090 31.769 0.321 RESID 27 (V): H 8.402 8.402 7.622 0.780 RESID 28 (R): N 119.686 119.686 118.870 0.816 RESID 28 (R): HA 3.961 3.961 3.965 -0.004 RESID 28 (R): C 178.742 178.742 178.648 0.094 RESID 28 (R): CA 59.606 59.606 59.473 0.133 RESID 28 (R): CB 30.622 30.622 29.721 0.901 RESID 28 (R): H 7.655 7.655 8.352 -0.697 RESID 29 (A): N 122.324 122.324 122.651 -0.327 RESID 29 (A): HA 4.011 4.011 4.051 -0.040 RESID 29 (A): C 178.906 178.906 179.297 -0.391 RESID 29 (A): CA 55.112 55.112 55.135 -0.023 RESID 29 (A): CB 18.607 18.607 18.385 0.222 RESID 29 (A): H 8.175 8.175 7.762 0.413 RESID 30 (E): N 117.151 117.151 118.463 -1.312 RESID 30 (E): HA 3.537 3.537 3.992 -0.455 RESID 30 (E): C 178.030 178.030 179.188 -1.158 RESID 30 (E): CA 60.615 60.615 59.417 1.198 RESID 30 (E): CB 29.522 29.522 29.501 0.021 RESID 30 (E): H 8.689 8.689 8.494 0.195 RESID 31 (K): N 119.597 119.597 119.924 -0.327 RESID 31 (K): HA 4.036 4.036 4.059 -0.023 RESID 31 (K): C 179.746 179.746 178.450 1.296 RESID 31 (K): CA 59.789 59.789 59.329 0.460 RESID 31 (K): CB 32.548 32.548 32.473 0.075 RESID 31 (K): H 8.359 8.359 8.134 0.225 RESID 32 (L): N 121.147 121.147 121.320 -0.173 RESID 32 (L): HA 4.052 4.052 4.091 -0.039 RESID 32 (L): C 179.198 179.198 179.104 0.094 RESID 32 (L): CA 58.505 58.505 57.712 0.793 RESID 32 (L): CB 42.179 42.179 41.271 0.908 RESID 32 (L): H 7.610 7.610 7.619 -0.009 RESID 33 (L): N 118.120 118.120 118.091 0.029 RESID 33 (L): HA 3.762 3.762 3.771 -0.009 RESID 33 (L): C 179.234 179.234 178.977 0.257 RESID 33 (L): CA 58.414 58.414 58.624 -0.210 RESID 33 (L): CB 42.454 42.454 41.642 0.811 RESID 33 (L): H 7.904 7.904 8.733 -0.829 RESID 34 (H): N 117.939 117.939 117.076 0.863 RESID 34 (H): HA 4.633 4.633 4.372 0.261 RESID 34 (H): C 176.879 176.879 177.340 -0.461 RESID 34 (H): CA 59.422 59.422 58.733 0.689 RESID 34 (H): CB 30.072 30.072 30.124 -0.052 RESID 34 (H): H 8.876 8.876 7.793 1.083 RESID 35 (A): N 118.133 118.133 121.325 -3.192 RESID 35 (A): HA 4.285 4.285 4.247 0.038 RESID 35 (A): C 178.395 178.395 178.794 -0.399 RESID 35 (A): CA 53.185 53.185 53.919 -0.734 RESID 35 (A): CB 18.515 18.515 19.090 -0.575 RESID 35 (A): H 7.229 7.229 7.850 -0.621 RESID 36 (R): N 115.692 115.692 116.300 -0.608 RESID 36 (R): HA 4.442 4.442 4.652 -0.210 RESID 36 (R): C 175.693 175.693 175.201 0.492 RESID 36 (R): CA 54.745 54.745 54.130 0.615 RESID 36 (R): CB 32.548 32.548 30.410 2.138 RESID 36 (R): H 7.647 7.647 8.037 -0.390 RESID 37 (T): N 114.964 114.964 109.818 5.146 RESID 37 (T): HA 4.651 4.651 3.832 0.819 RESID 37 (T): C 170.636 170.636 173.774 -3.138 RESID 37 (T): CA 60.523 60.523 63.578 -3.055 RESID 37 (T): CB 68.870 68.870 66.768 2.102 RESID 37 (T): H 8.087 8.087 7.908 0.179 RESID 38 (K): N 121.835 121.835 121.966 -0.131 RESID 38 (K): HA 4.667 4.667 4.149 0.518 RESID 38 (K): C 178.139 178.139 175.767 2.372 RESID 38 (K): CA 55.295 55.295 56.053 -0.758 RESID 38 (K): CB 32.732 32.732 32.268 0.464 RESID 38 (K): H 8.299 8.299 8.183 0.116 RESID 39 (D): N 128.517 128.517 126.335 2.182 RESID 39 (D): HA 4.883 4.883 4.455 0.428 RESID 39 (D): C 172.754 172.754 174.737 -1.983 RESID 39 (D): CA 54.103 54.103 54.860 -0.757 RESID 39 (D): CB 40.987 40.987 41.208 -0.221 RESID 39 (D): H 8.823 8.823 8.419 0.404 RESID 40 (I): N 116.959 116.959 124.992 -8.033 RESID 40 (I): HA 5.273 5.273 4.886 0.387 RESID 40 (I): C 174.470 174.470 174.604 -0.134 RESID 40 (I): CA 57.038 57.038 59.218 -2.180 RESID 40 (I): CB 41.720 41.720 41.278 0.442 RESID 40 (I): H 7.273 7.273 7.709 -0.436 RESID 41 (T): N 125.545 125.545 124.645 0.900 RESID 41 (T): HA 4.260 4.260 4.703 -0.443 RESID 41 (T): C 171.476 171.476 172.337 -0.861 RESID 41 (T): CA 61.807 61.807 61.493 0.313 RESID 41 (T): CB 72.172 72.172 70.365 1.807 RESID 41 (T): H 8.564 8.564 8.716 -0.152 RESID 42 (V): N 126.913 126.913 127.055 -0.142 RESID 42 (V): HA 4.243 4.243 4.979 -0.736 RESID 42 (V): C 174.086 174.086 174.530 -0.444 RESID 42 (V): CA 60.248 60.248 59.528 0.720 RESID 42 (V): CB 32.824 32.824 33.937 -1.113 RESID 42 (V): H 8.271 8.271 8.565 -0.294 RESID 43 (H): N 127.392 127.392 129.424 -2.032 RESID 43 (H): HA 4.567 4.567 5.012 -0.445 RESID 43 (H): C 174.543 174.543 173.479 1.064 RESID 43 (H): CA 54.103 54.103 53.762 0.341 RESID 43 (H): CB 31.815 31.815 31.106 0.709 RESID 43 (H): H 8.829 8.829 9.021 -0.192 RESID 44 (Y): N 126.221 126.221 128.770 -2.549 RESID 44 (Y): HA 5.206 5.206 4.870 0.336 RESID 44 (Y): C 177.865 177.865 176.623 1.242 RESID 44 (Y): CA 57.313 57.313 57.598 -0.285 RESID 44 (Y): CB 35.850 35.850 37.277 -1.427 RESID 44 (Y): H 8.938 8.938 9.346 -0.408 RESID 45 (V): N 120.086 120.086 121.042 -0.956 RESID 45 (V): HA 4.351 4.351 3.756 0.595 RESID 45 (V): C 176.952 176.952 176.497 0.455 RESID 45 (V): CA 63.917 63.917 63.745 0.172 RESID 45 (V): CB 31.264 31.264 31.247 0.017 RESID 45 (V): H 9.037 9.037 8.171 0.866 RESID 46 (D): N 118.427 118.427 119.180 -0.753 RESID 46 (D): HA 4.409 4.409 4.670 -0.261 RESID 46 (D): C 176.989 176.989 177.193 -0.204 RESID 46 (D): CA 54.745 54.745 55.029 -0.284 RESID 46 (D): CB 36.859 36.859 41.260 -4.401 RESID 46 (D): H 10.711 10.711 8.417 2.294 RESID 47 (K): N 119.396 119.396 118.421 0.975 RESID 47 (K): HA 4.542 4.542 4.299 0.243 RESID 47 (K): C 176.350 176.350 176.981 -0.631 RESID 47 (K): CA 55.020 55.020 57.312 -2.292 RESID 47 (K): CB 32.640 32.640 33.396 -0.756 RESID 47 (K): H 7.801 7.801 8.083 -0.282 RESID 48 (M): N 118.957 118.957 119.487 -0.530 RESID 48 (M): C 177.500 177.500 176.572 0.928 RESID 48 (M): CA 54.928 54.928 54.313 0.615 RESID 48 (M): CB 36.492 36.492 34.674 1.818 RESID 48 (M): H 7.331 7.331 7.711 -0.380 RESID 49 (S): HA 4.260 4.260 4.160 0.100 RESID 49 (S): C 176.898 176.898 176.365 0.533 RESID 49 (S): CA 61.899 61.899 61.408 0.491 RESID 50 (E): N 121.350 121.350 121.904 -0.554 RESID 50 (E): HA 4.750 4.750 4.323 0.427 RESID 50 (E): C 176.971 176.971 178.693 -1.722 RESID 50 (E): CA 56.487 56.487 57.351 -0.864 RESID 50 (E): CB 28.238 28.238 29.556 -1.318 RESID 50 (E): H 10.024 10.024 7.739 2.285 RESID 51 (G): N 109.546 109.546 108.298 1.248 RESID 51 (G): C 175.602 175.602 175.905 -0.303 RESID 51 (G): CA 48.875 48.875 47.279 1.596 RESID 51 (G): H 8.124 8.124 8.292 -0.168 RESID 52 (E): N 120.614 120.614 121.309 -0.695 RESID 52 (E): HA 4.202 4.202 4.032 0.170 RESID 52 (E): C 180.056 180.056 179.284 0.772 RESID 52 (E): CA 59.422 59.422 59.574 -0.152 RESID 52 (E): CB 28.971 28.971 29.092 -0.121 RESID 52 (E): H 8.821 8.821 8.002 0.819 RESID 53 (Q): N 123.591 123.591 118.349 5.242 RESID 53 (Q): HA 4.144 4.144 4.067 0.077 RESID 53 (Q): C 179.600 179.600 178.274 1.326 RESID 53 (Q): CA 59.056 59.056 58.826 0.230 RESID 53 (Q): CB 27.687 27.687 28.876 -1.189 RESID 53 (Q): H 8.117 8.117 8.331 -0.214 RESID 54 (L): N 120.960 120.960 119.412 1.548 RESID 54 (L): HA 4.011 4.011 4.115 -0.104 RESID 54 (L): C 179.417 179.417 178.870 0.547 RESID 54 (L): CA 57.863 57.863 56.626 1.237 RESID 54 (L): CB 40.436 40.436 40.735 -0.299 RESID 54 (L): H 8.249 8.249 7.489 0.760 RESID 55 (R): N 118.038 118.038 120.456 -2.418 RESID 55 (R): HA 3.795 3.795 3.879 -0.084 RESID 55 (R): C 180.439 180.439 178.678 1.761 RESID 55 (R): CA 60.615 60.615 59.693 0.922 RESID 55 (R): CB 29.522 29.522 29.942 -0.420 RESID 55 (R): H 8.402 8.402 8.775 -0.373 RESID 56 (G): N 110.675 110.675 107.168 3.507 RESID 56 (G): C 176.350 176.350 176.170 0.180 RESID 56 (G): CA 47.224 47.224 47.133 0.091 RESID 56 (G): H 8.376 8.376 8.000 0.376 RESID 57 (E): N 124.469 124.469 121.876 2.593 RESID 57 (E): HA 4.077 4.077 4.091 -0.014 RESID 57 (E): C 180.184 180.184 179.209 0.975 RESID 57 (E): CA 59.606 59.606 58.388 1.218 RESID 57 (E): CB 29.980 29.980 29.091 0.889 RESID 57 (E): H 8.146 8.146 7.760 0.386 RESID 58 (I): N 121.352 121.352 120.700 0.652 RESID 58 (I): HA 3.687 3.687 3.813 -0.126 RESID 58 (I): C 178.030 178.030 177.505 0.525 RESID 58 (I): CA 65.568 65.568 65.361 0.207 RESID 58 (I): CB 38.327 38.327 37.880 0.446 RESID 58 (I): H 8.201 8.201 7.563 0.638 RESID 59 (Y): N 121.934 121.934 120.849 1.085 RESID 59 (Y): HA 4.135 4.135 4.421 -0.286 RESID 59 (Y): C 178.322 178.322 178.425 -0.103 RESID 59 (Y): CA 61.991 61.991 61.517 0.474 RESID 59 (Y): CB 37.960 37.960 38.823 -0.863 RESID 59 (Y): H 8.256 8.256 7.983 0.273 RESID 60 (Q): N 119.694 119.694 117.337 2.357 RESID 60 (Q): HA 3.679 3.679 4.041 -0.362 RESID 60 (Q): C 177.336 177.336 176.930 0.406 RESID 60 (Q): CA 58.780 58.780 58.082 0.698 RESID 60 (Q): CB 28.513 28.513 28.261 0.253 RESID 60 (Q): H 8.512 8.512 8.404 0.108 RESID 61 (A): N 117.444 117.444 119.985 -2.541 RESID 61 (A): HA 3.969 3.969 4.009 -0.040 RESID 61 (A): C 179.180 179.180 177.995 1.185 RESID 61 (A): CA 53.736 53.736 53.453 0.283 RESID 61 (A): CB 19.157 19.157 18.871 0.286 RESID 61 (A): H 7.749 7.749 7.450 0.299 RESID 62 (Y): N 113.265 113.265 113.491 -0.226 RESID 62 (Y): HA 4.525 4.525 4.641 -0.116 RESID 62 (Y): C 175.036 175.036 175.258 -0.222 RESID 62 (Y): CA 57.313 57.313 56.933 0.380 RESID 62 (Y): CB 38.969 38.969 38.834 0.135 RESID 62 (Y): H 7.801 7.801 7.762 0.039 RESID 63 (K): N 117.584 117.584 115.188 2.396 RESID 63 (K): HA 3.504 3.504 3.120 0.384 RESID 63 (K): C 173.812 173.812 174.741 -0.929 RESID 63 (K): CA 56.671 56.671 57.068 -0.397 RESID 63 (K): CB 28.513 28.513 29.302 -0.789 RESID 63 (K): H 8.098 8.098 7.843 0.255 RESID 64 (H): N 118.618 118.618 115.948 2.670 RESID 64 (H): HA 4.957 4.957 4.720 0.237 RESID 64 (H): C 175.985 175.985 173.794 2.191 RESID 64 (H): CA 55.754 55.754 55.234 0.520 RESID 64 (H): CB 34.933 34.933 33.913 1.020 RESID 64 (H): H 6.524 6.524 7.208 -0.684 RESID 65 (E): N 126.723 126.723 119.134 7.589 RESID 65 (E): HA 4.393 4.393 4.492 -0.099 RESID 65 (E): C 175.346 175.346 176.021 -0.675 RESID 65 (E): CA 56.946 56.946 56.437 0.509 RESID 65 (E): CB 32.273 32.273 32.160 0.113 RESID 65 (E): H 9.188 9.188 8.624 0.564 RESID 66 (T): N 108.043 108.043 110.398 -2.355 RESID 66 (T): HA 4.393 4.393 4.660 -0.267 RESID 66 (T): C 174.579 174.579 173.846 0.733 RESID 66 (T): CA 59.698 59.698 60.768 -1.070 RESID 66 (T): CB 71.071 71.071 71.690 -0.619 RESID 66 (T): H 6.296 6.296 7.812 -1.516 RESID 67 (V): N 112.473 112.473 119.514 -7.041 RESID 67 (V): C 173.027 173.027 174.624 -1.597 RESID 67 (V): CA 58.047 58.047 63.002 -4.955 RESID 67 (V): CB 32.182 32.182 31.984 0.198 RESID 67 (V): H 7.688 7.688 8.889 -1.201 RESID 68 (P): HA 5.430 5.430 4.552 0.878 RESID 68 (P): C 176.405 176.405 175.553 0.852 RESID 68 (P): CA 61.807 61.807 62.763 -0.956 RESID 68 (P): CB 34.841 34.841 32.322 2.519 RESID 69 (A): N 124.309 124.309 121.665 2.644 RESID 69 (A): HA 4.808 4.808 4.617 0.191 RESID 69 (A): C 175.273 175.273 176.437 -1.164 RESID 69 (A): CA 51.351 51.351 51.273 0.078 RESID 69 (A): CB 21.725 21.725 20.875 0.850 RESID 69 (A): H 8.952 8.952 8.291 0.661 RESID 70 (I): N 124.569 124.569 121.977 2.592 RESID 70 (I): HA 4.550 4.550 4.753 -0.203 RESID 70 (I): C 172.553 172.553 174.020 -1.467 RESID 70 (I): CA 62.082 62.082 60.272 1.810 RESID 70 (I): CB 40.069 40.069 40.932 -0.863 RESID 70 (I): H 8.447 8.447 7.607 0.840 RESID 71 (F): N 127.490 127.490 124.752 2.738 RESID 71 (F): HA 5.223 5.223 5.605 -0.382 RESID 71 (F): C 174.798 174.798 174.788 0.010 RESID 71 (F): CA 56.121 56.121 56.025 0.096 RESID 71 (F): CB 42.087 42.087 43.591 -1.504 RESID 71 (F): H 9.219 9.219 9.116 0.103 RESID 72 (I): N 118.614 118.614 121.385 -2.771 RESID 72 (I): HA 5.107 5.107 4.936 0.171 RESID 72 (I): C 177.518 177.518 176.097 1.421 RESID 72 (I): CA 60.523 60.523 60.584 -0.061 RESID 72 (I): CB 40.987 40.987 40.286 0.701 RESID 72 (I): H 8.715 8.715 9.119 -0.404 RESID 73 (N): N 129.431 129.431 126.164 3.267 RESID 73 (N): HA 4.667 4.667 4.408 0.259 RESID 73 (N): C 175.273 175.273 175.515 -0.242 RESID 73 (N): CA 54.561 54.561 54.328 0.233 RESID 73 (N): CB 37.318 37.318 37.160 0.158 RESID 73 (N): H 10.691 10.691 9.013 1.678 RESID 74 (G): N 104.235 104.235 102.517 1.718 RESID 74 (G): C 172.754 172.754 174.409 -1.655 RESID 74 (G): CA 45.022 45.022 45.131 -0.109 RESID 74 (G): H 9.529 9.529 8.872 0.657 RESID 75 (N): N 119.009 119.009 120.618 -1.609 RESID 75 (N): HA 5.098 5.098 4.970 0.128 RESID 75 (N): C 174.269 174.269 174.078 0.191 RESID 75 (N): CA 51.626 51.626 53.074 -1.448 RESID 75 (N): CB 39.978 39.978 39.664 0.314 RESID 75 (N): H 8.116 8.116 8.098 0.018 RESID 76 (F): N 124.901 124.901 124.089 0.812 RESID 76 (F): HA 3.654 3.654 4.714 -1.060 RESID 76 (F): C 175.273 175.273 174.896 0.377 RESID 76 (F): CA 57.863 57.863 56.415 1.448 RESID 76 (F): CB 38.877 38.877 40.107 -1.230 RESID 76 (F): H 9.004 9.004 8.634 0.370 RESID 77 (I): N 126.459 126.459 126.844 -0.385 RESID 77 (I): C 174.506 174.506 173.435 1.071 RESID 77 (I): CA 58.505 58.505 59.693 -1.188 RESID 77 (I): CB 37.410 37.410 41.381 -3.971 RESID 77 (I): H 8.161 8.161 7.940 0.221 RESID 78 (G): C 172.005 172.005 173.533 -1.528 RESID 78 (G): CA 43.555 43.555 44.000 -0.445 RESID 79 (G): N 109.745 109.745 111.731 -1.986 RESID 79 (G): C 174.981 174.981 174.597 0.384 RESID 79 (G): CA 43.463 43.463 44.472 -1.009 RESID 79 (G): H 9.114 9.114 7.851 1.263 RESID 80 (C): N 120.764 120.764 121.212 -0.448 RESID 80 (C): C 176.533 176.533 176.535 -0.002 RESID 80 (C): CA 63.825 63.825 62.746 1.079 RESID 80 (C): CB 26.770 26.770 27.602 -0.831 RESID 80 (C): H 8.571 8.571 8.594 -0.023 RESID 81 (S): HA 3.903 3.903 4.338 -0.435 RESID 81 (S): C 177.318 177.318 176.078 1.240 RESID 81 (S): CA 61.440 61.440 61.770 -0.330 RESID 82 (D): N 122.226 122.226 121.922 0.304 RESID 82 (D): HA 4.351 4.351 4.369 -0.018 RESID 82 (D): C 177.993 177.993 178.230 -0.237 RESID 82 (D): CA 57.129 57.129 57.033 0.096 RESID 82 (D): CB 41.537 41.537 40.636 0.901 RESID 82 (D): H 7.060 7.060 8.115 -1.055 RESID 83 (L): N 121.542 121.542 120.836 0.706 RESID 83 (L): HA 3.787 3.787 3.948 -0.161 RESID 83 (L): C 177.957 177.957 178.463 -0.506 RESID 83 (L): CA 57.863 57.863 57.883 -0.020 RESID 83 (L): CB 42.087 42.087 41.958 0.129 RESID 83 (L): H 7.793 7.793 7.924 -0.131 RESID 84 (E): N 117.702 117.702 118.686 -0.984 RESID 84 (E): HA 3.820 3.820 3.887 -0.067 RESID 84 (E): C 179.161 179.161 178.855 0.306 RESID 84 (E): CA 59.698 59.698 59.427 0.271 RESID 84 (E): CB 29.522 29.522 29.340 0.182 RESID 84 (E): H 8.432 8.432 8.185 0.247 RESID 85 (A): N 122.903 122.903 122.565 0.338 RESID 85 (A): HA 4.177 4.177 4.034 0.143 RESID 85 (A): C 179.892 179.892 179.304 0.588 RESID 85 (A): CA 55.295 55.295 55.131 0.164 RESID 85 (A): CB 17.781 17.781 18.357 -0.576 RESID 85 (A): H 7.890 7.890 8.042 -0.152 RESID 86 (L): N 118.087 118.087 119.226 -1.139 RESID 86 (L): HA 4.019 4.019 3.800 0.219 RESID 86 (L): C 179.764 179.764 178.441 1.323 RESID 86 (L): CA 57.680 57.680 57.812 -0.132 RESID 86 (L): CB 42.821 42.821 41.371 1.450 RESID 86 (L): H 7.567 7.567 7.857 -0.290 RESID 87 (D): N 119.239 119.239 119.115 0.124 RESID 87 (D): HA 4.501 4.501 4.353 0.148 RESID 87 (D): C 179.563 179.563 179.134 0.429 RESID 87 (D): CA 56.854 56.854 57.510 -0.656 RESID 87 (D): CB 41.996 41.996 40.931 1.065 RESID 87 (D): H 7.985 7.985 7.646 0.339 RESID 88 (K): N 121.741 121.741 119.987 1.754 RESID 88 (K): HA 4.036 4.036 4.139 -0.103 RESID 88 (K): C 178.778 178.778 178.697 0.081 RESID 88 (K): CA 59.147 59.147 57.956 1.192 RESID 88 (K): CB 32.182 32.182 32.105 0.077 RESID 88 (K): H 8.461 8.461 7.929 0.532 RESID 89 (E): N 115.496 115.496 116.627 -1.131 RESID 89 (E): HA 4.310 4.310 4.350 -0.040 RESID 89 (E): C 176.806 176.806 177.274 -0.468 RESID 89 (E): CA 56.212 56.212 55.958 0.254 RESID 89 (E): CB 30.347 30.347 29.058 1.289 RESID 89 (E): H 7.838 7.838 8.018 -0.180 RESID 90 (G): N 108.622 108.622 107.863 0.759 RESID 90 (G): C 175.985 175.985 175.342 0.643 RESID 90 (G): CA 46.215 46.215 46.060 0.155 RESID 90 (G): H 7.992 7.992 7.846 0.146 RESID 91 (K): N 117.355 117.355 120.121 -2.766 RESID 91 (K): HA 4.326 4.326 4.344 -0.018 RESID 91 (K): C 177.518 177.518 177.511 0.007 RESID 91 (K): CA 56.487 56.487 57.268 -0.781 RESID 91 (K): CB 35.117 35.117 32.586 2.531 RESID 91 (K): H 8.047 8.047 7.856 0.191 RESID 92 (L): N 121.641 121.641 120.498 1.143 RESID 92 (L): HA 3.953 3.953 4.170 -0.217 RESID 92 (L): C 177.518 177.518 177.361 0.157 RESID 92 (L): CA 57.496 57.496 57.095 0.401 RESID 92 (L): CB 41.170 41.170 42.044 -0.874 RESID 92 (L): H 7.582 7.582 7.577 0.005 RESID 93 (D): N 118.032 118.032 119.507 -1.475 RESID 93 (D): HA 4.218 4.218 4.323 -0.105 RESID 93 (D): C 179.344 179.344 178.138 1.206 RESID 93 (D): CA 57.955 57.955 57.790 0.165 RESID 93 (D): CB 39.886 39.886 40.466 -0.580 RESID 93 (D): H 8.194 8.194 8.445 -0.251 RESID 94 (G): N 107.012 107.012 107.455 -0.443 RESID 94 (G): C 176.368 176.368 175.874 0.494 RESID 94 (G): CA 46.398 46.398 46.760 -0.362 RESID 94 (G): H 8.271 8.271 7.661 0.610 RESID 95 (L): N 120.472 120.472 120.643 -0.171 RESID 95 (L): HA 4.252 4.252 4.157 0.095 RESID 95 (L): C 178.285 178.285 177.747 0.538 RESID 95 (L): CA 56.487 56.487 56.295 0.192 RESID 95 (L): CB 42.729 42.729 42.139 0.590 RESID 95 (L): H 7.475 7.475 7.211 0.264 RESID 96 (L): N 116.181 116.181 115.423 0.758 RESID 96 (L): HA 4.260 4.260 4.264 -0.004 RESID 96 (L): C 176.186 176.186 176.389 -0.203 RESID 96 (L): CA 54.561 54.561 54.717 -0.156 RESID 96 (L): CB 42.271 42.271 41.685 0.586 RESID 96 (L): H 7.394 7.394 7.342 0.052 N HA C CA CB H RESID 6 (I): 0.520 -0.086 -0.254 0.157 0.131 0.617 RESID 7 (A): -0.932 0.007 0.401 0.208 0.305 -0.198 RESID 8 (S): -3.072 0.010 0.302 -1.168 -0.162 -0.101 RESID 9 (M): 1.849 -0.072 3.030 0.363 2.428 -0.013 RESID 10 (I): -1.480 -0.095 -2.339 2.921 1.316 0.792 RESID 11 (K): -0.780 0.210 -0.140 -2.232 0.103 -0.610 RESID 12 (G): -1.327 ----- -2.190 1.052 ----- -0.064 RESID 13 (N): -1.646 -0.356 -0.147 -1.996 -0.735 -0.501 RESID 14 (K): 0.525 -0.082 0.375 1.190 -1.688 -0.338 RESID 15 (V): -0.026 0.097 0.165 -0.340 -1.813 0.386 RESID 16 (V): 1.073 -0.222 -0.599 0.918 0.294 -0.099 RESID 17 (V): 1.515 -0.051 -0.720 -0.695 -0.359 -0.491 RESID 18 (F): -0.010 -0.054 0.081 0.903 -2.800 -0.133 RESID 19 (S): 4.073 0.446 1.282 0.737 3.927 0.142 RESID 20 (W): 0.704 0.773 2.599 -2.009 1.172 -0.220 RESID 21 (V): 2.812 ----- 1.436 3.190 0.244 1.614 RESID 22 (T): ----- -0.227 0.602 0.325 -1.001 ----- RESID 23 (C): 2.992 ----- 0.496 0.152 2.312 -1.769 RESID 24 (P): ----- 0.016 3.651 -0.202 0.469 ----- RESID 25 (Y): 8.349 -0.161 0.685 2.298 -0.156 1.722 RESID 26 (C): 7.800 -0.165 -0.311 2.586 1.895 0.986 RESID 27 (V): 0.726 -0.008 1.442 -0.019 0.321 0.780 RESID 28 (R): 0.816 -0.004 0.094 0.133 0.901 -0.697 RESID 29 (A): -0.327 -0.040 -0.391 -0.023 0.222 0.413 RESID 30 (E): -1.312 -0.455 -1.158 1.198 0.021 0.195 RESID 31 (K): -0.327 -0.023 1.296 0.460 0.075 0.225 RESID 32 (L): -0.173 -0.039 0.094 0.793 0.908 -0.009 RESID 33 (L): 0.029 -0.009 0.257 -0.210 0.811 -0.829 RESID 34 (H): 0.863 0.261 -0.461 0.689 -0.052 1.083 RESID 35 (A): -3.192 0.038 -0.399 -0.734 -0.575 -0.621 RESID 36 (R): -0.608 -0.210 0.492 0.615 2.138 -0.390 RESID 37 (T): 5.146 0.819 -3.138 -3.055 2.102 0.179 RESID 38 (K): -0.131 0.518 2.372 -0.758 0.464 0.116 RESID 39 (D): 2.182 0.428 -1.983 -0.757 -0.221 0.404 RESID 40 (I): -8.033 0.387 -0.134 -2.180 0.442 -0.436 RESID 41 (T): 0.900 -0.443 -0.861 0.313 1.807 -0.152 RESID 42 (V): -0.142 -0.736 -0.444 0.720 -1.113 -0.294 RESID 43 (H): -2.032 -0.445 1.064 0.341 0.709 -0.192 RESID 44 (Y): -2.549 0.336 1.242 -0.285 -1.427 -0.408 RESID 45 (V): -0.956 0.595 0.455 0.172 0.017 0.866 RESID 46 (D): -0.753 -0.261 -0.204 -0.284 -4.401 2.294 RESID 47 (K): 0.975 0.243 -0.631 -2.292 -0.756 -0.282 RESID 48 (M): -0.530 ----- 0.928 0.615 1.818 -0.380 RESID 49 (S): ----- 0.100 0.533 0.491 ----- ----- RESID 50 (E): -0.554 0.427 -1.722 -0.864 -1.318 2.285 RESID 51 (G): 1.248 ----- -0.303 1.596 ----- -0.168 RESID 52 (E): -0.695 0.170 0.772 -0.152 -0.121 0.819 RESID 53 (Q): 5.242 0.077 1.326 0.230 -1.189 -0.214 RESID 54 (L): 1.548 -0.104 0.547 1.237 -0.299 0.760 RESID 55 (R): -2.418 -0.084 1.761 0.922 -0.420 -0.373 RESID 56 (G): 3.507 ----- 0.180 0.091 ----- 0.376 RESID 57 (E): 2.593 -0.014 0.975 1.218 0.889 0.386 RESID 58 (I): 0.652 -0.126 0.525 0.207 0.446 0.638 RESID 59 (Y): 1.085 -0.286 -0.103 0.474 -0.863 0.273 RESID 60 (Q): 2.357 -0.362 0.406 0.698 0.253 0.108 RESID 61 (A): -2.541 -0.040 1.185 0.283 0.286 0.299 RESID 62 (Y): -0.226 -0.116 -0.222 0.380 0.135 0.039 RESID 63 (K): 2.396 0.384 -0.929 -0.397 -0.789 0.255 RESID 64 (H): 2.670 0.237 2.191 0.520 1.020 -0.684 RESID 65 (E): 7.589 -0.099 -0.675 0.509 0.113 0.564 RESID 66 (T): -2.355 -0.267 0.733 -1.070 -0.619 -1.516 RESID 67 (V): -7.041 ----- -1.597 -4.955 0.198 -1.201 RESID 68 (P): ----- 0.878 0.852 -0.956 2.519 ----- RESID 69 (A): 2.644 0.191 -1.164 0.078 0.850 0.661 RESID 70 (I): 2.592 -0.203 -1.467 1.810 -0.863 0.840 RESID 71 (F): 2.738 -0.382 0.010 0.096 -1.504 0.103 RESID 72 (I): -2.771 0.171 1.421 -0.061 0.701 -0.404 RESID 73 (N): 3.267 0.259 -0.242 0.233 0.158 1.678 RESID 74 (G): 1.718 ----- -1.655 -0.109 ----- 0.657 RESID 75 (N): -1.609 0.128 0.191 -1.448 0.314 0.018 RESID 76 (F): 0.812 -1.060 0.377 1.448 -1.230 0.370 RESID 77 (I): -0.385 ----- 1.071 -1.188 -3.971 0.221 RESID 78 (G): ----- ----- -1.528 -0.445 ----- ----- RESID 79 (G): -1.986 ----- 0.384 -1.009 ----- 1.263 RESID 80 (C): -0.448 ----- -0.002 1.079 -0.831 -0.023 RESID 81 (S): ----- -0.435 1.240 -0.330 ----- ----- RESID 82 (D): 0.304 -0.018 -0.237 0.096 0.901 -1.055 RESID 83 (L): 0.706 -0.161 -0.506 -0.020 0.129 -0.131 RESID 84 (E): -0.984 -0.067 0.306 0.271 0.182 0.247 RESID 85 (A): 0.338 0.143 0.588 0.164 -0.576 -0.152 RESID 86 (L): -1.139 0.219 1.323 -0.132 1.450 -0.290 RESID 87 (D): 0.124 0.148 0.429 -0.656 1.065 0.339 RESID 88 (K): 1.754 -0.103 0.081 1.192 0.077 0.532 RESID 89 (E): -1.131 -0.040 -0.468 0.254 1.289 -0.180 RESID 90 (G): 0.759 ----- 0.643 0.155 ----- 0.146 RESID 91 (K): -2.766 -0.018 0.007 -0.781 2.531 0.191 RESID 92 (L): 1.143 -0.217 0.157 0.401 -0.874 0.005 RESID 93 (D): -1.475 -0.105 1.206 0.165 -0.580 -0.251 RESID 94 (G): -0.443 ----- 0.494 -0.362 ----- 0.610 RESID 95 (L): -0.171 0.095 0.538 0.192 0.590 0.264 RESID 96 (L): 0.758 -0.004 -0.203 -0.156 0.586 0.052 DATA CS_STAT_INFO N RMS: 2.613 ppm Count: 85 Average Difference: -0.387 +/- 2.599 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 94 Average Difference: -0.041 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 1.129 ppm Count: 92 Average Difference: -0.196 +/- 1.118 ppm DATA CS_STAT_INFO CA RMS: 1.210 ppm Count: 92 Average Difference: -0.088 +/- 1.214 ppm DATA CS_STAT_INFO CB RMS: 1.332 ppm Count: 82 Average Difference: -0.110 +/- 1.335 ppm DATA CS_STAT_INFO HN RMS: 0.715 ppm Count: 85 Average Difference: -0.140 +/- 0.705 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 5 (S): HA 4.492 4.492 4.036 0.456 RESID 5 (S): C 176.496 176.496 176.153 0.343 RESID 5 (S): CA 59.422 59.422 61.722 -2.300 RESID 5 (S): CB 64.100 64.100 62.555 1.545 RESID 6 (I): N 120.626 120.626 116.580 4.046 RESID 6 (I): HA 3.811 3.811 4.089 -0.278 RESID 6 (I): C 176.952 176.952 177.441 -0.489 RESID 6 (I): CA 64.100 64.100 63.450 0.650 RESID 6 (I): CB 37.410 37.410 37.699 -0.289 RESID 6 (I): H 9.168 9.168 8.284 0.884 RESID 7 (A): N 122.320 122.320 123.871 -1.551 RESID 7 (A): HA 3.894 3.894 3.884 0.010 RESID 7 (A): C 179.837 179.837 179.472 0.365 RESID 7 (A): CA 55.203 55.203 55.038 0.165 RESID 7 (A): CB 18.148 18.148 18.378 -0.230 RESID 7 (A): H 7.882 7.882 8.426 -0.544 RESID 8 (S): N 110.329 110.329 114.160 -3.831 RESID 8 (S): HA 4.227 4.227 4.143 0.084 RESID 8 (S): C 177.409 177.409 176.321 1.088 RESID 8 (S): CA 60.156 60.156 61.544 -1.387 RESID 8 (S): CB 62.908 62.908 62.880 0.028 RESID 8 (S): H 7.647 7.647 8.443 -0.796 RESID 9 (M): N 122.133 122.133 119.788 2.345 RESID 9 (M): HA 4.127 4.127 4.282 -0.155 RESID 9 (M): C 180.841 180.841 178.860 1.981 RESID 9 (M): CA 59.147 59.147 58.312 0.835 RESID 9 (M): CB 35.025 35.025 32.811 2.214 RESID 9 (M): H 7.787 7.787 7.498 0.289 RESID 10 (I): N 115.009 115.009 119.533 -4.524 RESID 10 (I): HA 3.762 3.762 3.722 0.040 RESID 10 (I): C 174.981 174.981 177.410 -2.429 RESID 10 (I): CA 65.293 65.293 64.151 1.142 RESID 10 (I): CB 37.776 37.776 37.140 0.636 RESID 10 (I): H 8.315 8.315 7.888 0.427 RESID 11 (K): N 117.153 117.153 118.197 -1.044 RESID 11 (K): HA 4.509 4.509 4.321 0.188 RESID 11 (K): C 177.774 177.774 177.919 -0.145 RESID 11 (K): CA 55.479 55.479 57.192 -1.713 RESID 11 (K): CB 32.273 32.273 31.938 0.335 RESID 11 (K): H 6.877 6.877 7.845 -0.968 RESID 12 (G): N 106.134 106.134 106.651 -0.517 RESID 12 (G): C 172.553 172.553 174.507 -1.954 RESID 12 (G): CA 46.306 46.306 45.224 1.082 RESID 12 (G): H 7.757 7.757 7.808 -0.051 RESID 13 (N): N 115.402 115.402 116.611 -1.209 RESID 13 (N): HA 4.592 4.592 4.855 -0.263 RESID 13 (N): C 174.068 174.068 174.334 -0.266 RESID 13 (N): CA 50.159 50.159 52.389 -2.230 RESID 13 (N): CB 40.895 40.895 41.544 -0.649 RESID 13 (N): H 7.214 7.214 7.409 -0.195 RESID 14 (K): N 122.033 122.033 122.170 -0.137 RESID 14 (K): HA 4.069 4.069 4.325 -0.256 RESID 14 (K): C 176.533 176.533 176.012 0.521 RESID 14 (K): CA 59.973 59.973 58.784 1.189 RESID 14 (K): CB 31.540 31.540 33.397 -1.857 RESID 14 (K): H 8.351 8.351 8.634 -0.283 RESID 15 (V): N 117.450 117.450 117.118 0.332 RESID 15 (V): HA 5.024 5.024 5.098 -0.074 RESID 15 (V): C 174.543 174.543 174.298 0.245 RESID 15 (V): CA 60.340 60.340 60.071 0.269 RESID 15 (V): CB 32.732 32.732 34.989 -2.257 RESID 15 (V): H 8.021 8.021 8.142 -0.121 RESID 16 (V): N 128.604 128.604 126.692 1.912 RESID 16 (V): HA 4.891 4.891 5.052 -0.161 RESID 16 (V): C 173.922 173.922 174.436 -0.514 RESID 16 (V): CA 61.349 61.349 60.368 0.981 RESID 16 (V): CB 35.208 35.208 35.391 -0.183 RESID 16 (V): H 8.909 8.909 9.044 -0.135 RESID 17 (V): N 126.814 126.814 125.808 1.006 RESID 17 (V): HA 5.015 5.015 5.124 -0.109 RESID 17 (V): C 173.593 173.593 174.583 -0.990 RESID 17 (V): CA 59.881 59.881 60.729 -0.848 RESID 17 (V): CB 35.483 35.483 35.804 -0.321 RESID 17 (V): H 8.359 8.359 8.783 -0.424 RESID 18 (F): N 125.697 125.697 125.067 0.630 RESID 18 (F): HA 5.414 5.414 5.472 -0.058 RESID 18 (F): C 175.364 175.364 175.278 0.086 RESID 18 (F): CA 57.129 57.129 56.679 0.450 RESID 18 (F): CB 39.336 39.336 41.676 -2.340 RESID 18 (F): H 9.015 9.015 9.364 -0.349 RESID 19 (S): N 120.570 120.570 115.955 4.615 RESID 19 (S): HA 5.215 5.215 4.840 0.375 RESID 19 (S): C 173.539 173.539 172.482 1.057 RESID 19 (S): CA 57.863 57.863 57.462 0.401 RESID 19 (S): CB 69.512 69.512 66.625 2.887 RESID 19 (S): H 9.137 9.137 9.421 -0.284 RESID 20 (W): N 122.520 122.520 121.488 1.032 RESID 20 (W): HA 5.945 5.945 5.077 0.868 RESID 20 (W): C 178.030 178.030 174.983 3.047 RESID 20 (W): CA 54.011 54.011 55.386 -1.375 RESID 20 (W): CB 33.190 33.190 31.282 1.908 RESID 20 (W): H 8.520 8.520 8.670 -0.150 RESID 21 (V): N 124.864 124.864 118.549 6.315 RESID 21 (V): C 177.208 177.208 176.439 0.769 RESID 21 (V): CA 65.384 65.384 61.376 4.008 RESID 21 (V): CB 32.273 32.273 31.853 0.420 RESID 21 (V): H 9.956 9.956 7.815 2.141 RESID 22 (T): HA 4.542 4.542 4.437 0.105 RESID 22 (T): C 174.269 174.269 173.358 0.911 RESID 22 (T): CA 60.982 60.982 61.322 -0.340 RESID 22 (T): CB 69.237 69.237 70.062 -0.825 RESID 23 (C): N 127.689 127.689 125.557 2.132 RESID 23 (C): C 175.054 175.054 173.883 1.171 RESID 23 (C): CA 56.396 56.396 55.714 0.682 RESID 23 (C): CB 32.273 32.273 30.567 1.706 RESID 23 (C): H 7.013 7.013 8.572 -1.559 RESID 24 (P): HA 4.301 4.301 4.347 -0.046 RESID 24 (P): C 180.202 180.202 176.914 3.288 RESID 24 (P): CA 64.467 64.467 64.680 -0.213 RESID 24 (P): CB 32.182 32.182 31.668 0.514 RESID 25 (Y): N 126.810 126.810 117.022 9.788 RESID 25 (Y): HA 4.310 4.310 4.362 -0.052 RESID 25 (Y): C 178.632 178.632 177.613 1.019 RESID 25 (Y): CA 61.715 61.715 61.239 0.476 RESID 25 (Y): CB 37.776 37.776 38.051 -0.275 RESID 25 (Y): H 9.569 9.569 7.514 2.055 RESID 26 (C): N 127.984 127.984 120.230 7.754 RESID 26 (C): HA 4.019 4.019 4.205 -0.186 RESID 26 (C): C 176.642 176.642 176.733 -0.091 RESID 26 (C): CA 64.559 64.559 62.303 2.256 RESID 26 (C): CB 28.238 28.238 26.299 1.939 RESID 26 (C): H 9.239 9.239 8.030 1.209 RESID 27 (V): N 121.054 121.054 120.534 0.520 RESID 27 (V): HA 3.587 3.587 3.685 -0.098 RESID 27 (V): C 178.614 178.614 176.862 1.752 RESID 27 (V): CA 66.760 66.760 67.039 -0.279 RESID 27 (V): CB 32.090 32.090 31.963 0.127 RESID 27 (V): H 8.402 8.402 7.984 0.418 RESID 28 (R): N 119.686 119.686 119.076 0.610 RESID 28 (R): HA 3.961 3.961 4.092 -0.131 RESID 28 (R): C 178.742 178.742 178.289 0.453 RESID 28 (R): CA 59.606 59.606 59.059 0.547 RESID 28 (R): CB 30.622 30.622 29.446 1.176 RESID 28 (R): H 7.655 7.655 8.076 -0.421 RESID 29 (A): N 122.324 122.324 123.251 -0.927 RESID 29 (A): HA 4.011 4.011 4.109 -0.098 RESID 29 (A): C 178.906 178.906 179.642 -0.736 RESID 29 (A): CA 55.112 55.112 55.006 0.106 RESID 29 (A): CB 18.607 18.607 18.103 0.504 RESID 29 (A): H 8.175 8.175 8.436 -0.261 RESID 30 (E): N 117.151 117.151 118.612 -1.461 RESID 30 (E): HA 3.537 3.537 3.927 -0.390 RESID 30 (E): C 178.030 178.030 179.121 -1.091 RESID 30 (E): CA 60.615 60.615 59.759 0.856 RESID 30 (E): CB 29.522 29.522 29.536 -0.014 RESID 30 (E): H 8.689 8.689 8.541 0.148 RESID 31 (K): N 119.597 119.597 119.909 -0.312 RESID 31 (K): HA 4.036 4.036 4.089 -0.053 RESID 31 (K): C 179.746 179.746 179.164 0.582 RESID 31 (K): CA 59.789 59.789 59.487 0.302 RESID 31 (K): CB 32.548 32.548 32.580 -0.032 RESID 31 (K): H 8.359 8.359 8.028 0.331 RESID 32 (L): N 121.147 121.147 120.862 0.285 RESID 32 (L): HA 4.052 4.052 4.134 -0.082 RESID 32 (L): C 179.198 179.198 179.055 0.143 RESID 32 (L): CA 58.505 58.505 57.342 1.163 RESID 32 (L): CB 42.179 42.179 41.685 0.494 RESID 32 (L): H 7.610 7.610 7.700 -0.090 RESID 33 (L): N 118.120 118.120 120.241 -2.121 RESID 33 (L): HA 3.762 3.762 3.700 0.062 RESID 33 (L): C 179.234 179.234 178.889 0.345 RESID 33 (L): CA 58.414 58.414 58.658 -0.244 RESID 33 (L): CB 42.454 42.454 41.282 1.172 RESID 33 (L): H 7.904 7.904 8.768 -0.864 RESID 34 (H): N 117.939 117.939 117.240 0.699 RESID 34 (H): HA 4.633 4.633 4.360 0.273 RESID 34 (H): C 176.879 176.879 178.120 -1.241 RESID 34 (H): CA 59.422 59.422 59.755 -0.333 RESID 34 (H): CB 30.072 30.072 29.824 0.248 RESID 34 (H): H 8.876 8.876 7.993 0.883 RESID 35 (A): N 118.133 118.133 122.517 -4.384 RESID 35 (A): HA 4.285 4.285 4.196 0.089 RESID 35 (A): C 178.395 178.395 178.714 -0.319 RESID 35 (A): CA 53.185 53.185 54.404 -1.219 RESID 35 (A): CB 18.515 18.515 18.805 -0.290 RESID 35 (A): H 7.229 7.229 7.922 -0.693 RESID 36 (R): N 115.692 115.692 116.648 -0.956 RESID 36 (R): HA 4.442 4.442 4.536 -0.094 RESID 36 (R): C 175.693 175.693 175.399 0.294 RESID 36 (R): CA 54.745 54.745 54.767 -0.022 RESID 36 (R): CB 32.548 32.548 30.759 1.789 RESID 36 (R): H 7.647 7.647 7.556 0.091 RESID 37 (T): N 114.964 114.964 111.152 3.812 RESID 37 (T): HA 4.651 4.651 3.882 0.769 RESID 37 (T): C 170.636 170.636 173.879 -3.243 RESID 37 (T): CA 60.523 60.523 63.561 -3.038 RESID 37 (T): CB 68.870 68.870 66.346 2.524 RESID 37 (T): H 8.087 8.087 7.621 0.466 RESID 38 (K): N 121.835 121.835 122.172 -0.337 RESID 38 (K): HA 4.667 4.667 4.063 0.604 RESID 38 (K): C 178.139 178.139 175.196 2.943 RESID 38 (K): CA 55.295 55.295 56.574 -1.279 RESID 38 (K): CB 32.732 32.732 32.274 0.458 RESID 38 (K): H 8.299 8.299 8.111 0.188 RESID 39 (D): N 128.517 128.517 126.302 2.215 RESID 39 (D): HA 4.883 4.883 4.474 0.409 RESID 39 (D): C 172.754 172.754 174.615 -1.861 RESID 39 (D): CA 54.103 54.103 54.477 -0.374 RESID 39 (D): CB 40.987 40.987 41.598 -0.611 RESID 39 (D): H 8.823 8.823 8.280 0.543 RESID 40 (I): N 116.959 116.959 125.006 -8.047 RESID 40 (I): HA 5.273 5.273 4.983 0.290 RESID 40 (I): C 174.470 174.470 174.860 -0.390 RESID 40 (I): CA 57.038 57.038 58.938 -1.900 RESID 40 (I): CB 41.720 41.720 41.308 0.412 RESID 40 (I): H 7.273 7.273 8.033 -0.760 RESID 41 (T): N 125.545 125.545 123.401 2.144 RESID 41 (T): HA 4.260 4.260 4.457 -0.197 RESID 41 (T): C 171.476 171.476 171.728 -0.252 RESID 41 (T): CA 61.807 61.807 61.103 0.704 RESID 41 (T): CB 72.172 72.172 70.586 1.586 RESID 41 (T): H 8.564 8.564 8.401 0.163 RESID 42 (V): N 126.913 126.913 126.669 0.244 RESID 42 (V): HA 4.243 4.243 4.684 -0.441 RESID 42 (V): C 174.086 174.086 173.717 0.369 RESID 42 (V): CA 60.248 60.248 59.042 1.206 RESID 42 (V): CB 32.824 32.824 34.487 -1.663 RESID 42 (V): H 8.271 8.271 8.111 0.160 RESID 43 (H): N 127.392 127.392 126.918 0.474 RESID 43 (H): HA 4.567 4.567 4.672 -0.105 RESID 43 (H): C 174.543 174.543 173.909 0.634 RESID 43 (H): CA 54.103 54.103 54.314 -0.211 RESID 43 (H): CB 31.815 31.815 32.331 -0.516 RESID 43 (H): H 8.829 8.829 8.672 0.157 RESID 44 (Y): N 126.221 126.221 124.298 1.923 RESID 44 (Y): HA 5.206 5.206 5.342 -0.136 RESID 44 (Y): C 177.865 177.865 176.847 1.018 RESID 44 (Y): CA 57.313 57.313 55.158 2.155 RESID 44 (Y): CB 35.850 35.850 37.453 -1.603 RESID 44 (Y): H 8.938 8.938 8.957 -0.019 RESID 45 (V): N 120.086 120.086 121.214 -1.128 RESID 45 (V): HA 4.351 4.351 4.053 0.298 RESID 45 (V): C 176.952 176.952 177.233 -0.281 RESID 45 (V): CA 63.917 63.917 65.068 -1.151 RESID 45 (V): CB 31.264 31.264 31.644 -0.380 RESID 45 (V): H 9.037 9.037 8.174 0.863 RESID 46 (D): N 118.427 118.427 120.526 -2.099 RESID 46 (D): HA 4.409 4.409 4.501 -0.092 RESID 46 (D): C 176.989 176.989 177.178 -0.189 RESID 46 (D): CA 54.745 54.745 56.452 -1.707 RESID 46 (D): CB 36.859 36.859 40.915 -4.056 RESID 46 (D): H 10.711 10.711 8.681 2.030 RESID 47 (K): N 119.396 119.396 116.761 2.635 RESID 47 (K): HA 4.542 4.542 4.504 0.038 RESID 47 (K): C 176.350 176.350 177.151 -0.801 RESID 47 (K): CA 55.020 55.020 56.316 -1.296 RESID 47 (K): CB 32.640 32.640 33.807 -1.167 RESID 47 (K): H 7.801 7.801 7.883 -0.082 RESID 48 (M): N 118.957 118.957 121.216 -2.259 RESID 48 (M): C 177.500 177.500 177.933 -0.433 RESID 48 (M): CA 54.928 54.928 55.809 -0.881 RESID 48 (M): CB 36.492 36.492 33.369 3.123 RESID 48 (M): H 7.331 7.331 7.948 -0.617 RESID 49 (S): HA 4.260 4.260 4.176 0.084 RESID 49 (S): C 176.898 176.898 176.199 0.699 RESID 49 (S): CA 61.899 61.899 61.399 0.500 RESID 50 (E): N 121.350 121.350 119.763 1.587 RESID 50 (E): HA 4.750 4.750 4.274 0.476 RESID 50 (E): C 176.971 176.971 178.456 -1.485 RESID 50 (E): CA 56.487 56.487 57.344 -0.857 RESID 50 (E): CB 28.238 28.238 29.040 -0.801 RESID 50 (E): H 10.024 10.024 8.743 1.281 RESID 51 (G): N 109.546 109.546 108.152 1.394 RESID 51 (G): C 175.602 175.602 175.799 -0.197 RESID 51 (G): CA 48.875 48.875 47.052 1.823 RESID 51 (G): H 8.124 8.124 8.021 0.103 RESID 52 (E): N 120.614 120.614 120.884 -0.270 RESID 52 (E): HA 4.202 4.202 4.121 0.081 RESID 52 (E): C 180.056 180.056 178.354 1.702 RESID 52 (E): CA 59.422 59.422 58.985 0.437 RESID 52 (E): CB 28.971 28.971 29.569 -0.598 RESID 52 (E): H 8.821 8.821 8.011 0.809 RESID 53 (Q): N 123.591 123.591 119.977 3.614 RESID 53 (Q): HA 4.144 4.144 4.110 0.034 RESID 53 (Q): C 179.600 179.600 178.591 1.009 RESID 53 (Q): CA 59.056 59.056 58.804 0.252 RESID 53 (Q): CB 27.687 27.687 28.646 -0.959 RESID 53 (Q): H 8.117 8.117 7.760 0.357 RESID 54 (L): N 120.960 120.960 120.171 0.789 RESID 54 (L): HA 4.011 4.011 3.992 0.019 RESID 54 (L): C 179.417 179.417 179.103 0.314 RESID 54 (L): CA 57.863 57.863 57.087 0.776 RESID 54 (L): CB 40.436 40.436 40.835 -0.399 RESID 54 (L): H 8.249 8.249 8.058 0.191 RESID 55 (R): N 118.038 118.038 119.391 -1.353 RESID 55 (R): HA 3.795 3.795 3.924 -0.129 RESID 55 (R): C 180.439 180.439 179.055 1.384 RESID 55 (R): CA 60.615 60.615 59.907 0.708 RESID 55 (R): CB 29.522 29.522 30.021 -0.499 RESID 55 (R): H 8.402 8.402 8.309 0.093 RESID 56 (G): N 110.675 110.675 107.058 3.617 RESID 56 (G): C 176.350 176.350 176.188 0.162 RESID 56 (G): CA 47.224 47.224 47.150 0.074 RESID 56 (G): H 8.376 8.376 8.340 0.036 RESID 57 (E): N 124.469 124.469 121.851 2.618 RESID 57 (E): HA 4.077 4.077 4.081 -0.004 RESID 57 (E): C 180.184 180.184 179.300 0.884 RESID 57 (E): CA 59.606 59.606 58.492 1.114 RESID 57 (E): CB 29.980 29.980 29.086 0.894 RESID 57 (E): H 8.146 8.146 7.715 0.431 RESID 58 (I): N 121.352 121.352 120.717 0.635 RESID 58 (I): HA 3.687 3.687 3.803 -0.116 RESID 58 (I): C 178.030 178.030 177.545 0.485 RESID 58 (I): CA 65.568 65.568 65.249 0.319 RESID 58 (I): CB 38.327 38.327 37.913 0.414 RESID 58 (I): H 8.201 8.201 7.432 0.769 RESID 59 (Y): N 121.934 121.934 121.169 0.765 RESID 59 (Y): HA 4.135 4.135 4.317 -0.182 RESID 59 (Y): C 178.322 178.322 178.380 -0.058 RESID 59 (Y): CA 61.991 61.991 61.618 0.373 RESID 59 (Y): CB 37.960 37.960 38.858 -0.898 RESID 59 (Y): H 8.256 8.256 8.563 -0.307 RESID 60 (Q): N 119.694 119.694 117.255 2.439 RESID 60 (Q): HA 3.679 3.679 3.957 -0.278 RESID 60 (Q): C 177.336 177.336 178.133 -0.797 RESID 60 (Q): CA 58.780 58.780 58.729 0.051 RESID 60 (Q): CB 28.513 28.513 28.090 0.423 RESID 60 (Q): H 8.512 8.512 8.557 -0.045 RESID 61 (A): N 117.444 117.444 121.440 -3.996 RESID 61 (A): HA 3.969 3.969 3.967 0.002 RESID 61 (A): C 179.180 179.180 179.329 -0.149 RESID 61 (A): CA 53.736 53.736 53.966 -0.230 RESID 61 (A): CB 19.157 19.157 18.431 0.726 RESID 61 (A): H 7.749 7.749 7.564 0.185 RESID 62 (Y): N 113.265 113.265 113.978 -0.713 RESID 62 (Y): HA 4.525 4.525 4.521 0.003 RESID 62 (Y): C 175.036 175.036 175.056 -0.020 RESID 62 (Y): CA 57.313 57.313 56.098 1.215 RESID 62 (Y): CB 38.969 38.969 38.949 0.020 RESID 62 (Y): H 7.801 7.801 7.930 -0.129 RESID 63 (K): N 117.584 117.584 115.910 1.674 RESID 63 (K): HA 3.504 3.504 2.902 0.602 RESID 63 (K): C 173.812 173.812 174.113 -0.301 RESID 63 (K): CA 56.671 56.671 56.803 -0.132 RESID 63 (K): CB 28.513 28.513 29.231 -0.718 RESID 63 (K): H 8.098 8.098 7.647 0.451 RESID 64 (H): N 118.618 118.618 114.821 3.797 RESID 64 (H): HA 4.957 4.957 4.635 0.322 RESID 64 (H): C 175.985 175.985 173.906 2.079 RESID 64 (H): CA 55.754 55.754 55.340 0.414 RESID 64 (H): CB 34.933 34.933 33.730 1.204 RESID 64 (H): H 6.524 6.524 7.133 -0.609 RESID 65 (E): N 126.723 126.723 118.855 7.868 RESID 65 (E): HA 4.393 4.393 4.586 -0.193 RESID 65 (E): C 175.346 175.346 175.962 -0.616 RESID 65 (E): CA 56.946 56.946 56.642 0.304 RESID 65 (E): CB 32.273 32.273 32.507 -0.234 RESID 65 (E): H 9.188 9.188 8.724 0.464 RESID 66 (T): N 108.043 108.043 108.904 -0.861 RESID 66 (T): HA 4.393 4.393 4.616 -0.223 RESID 66 (T): C 174.579 174.579 173.642 0.937 RESID 66 (T): CA 59.698 59.698 60.544 -0.846 RESID 66 (T): CB 71.071 71.071 71.026 0.045 RESID 66 (T): H 6.296 6.296 7.551 -1.255 RESID 67 (V): N 112.473 112.473 115.673 -3.200 RESID 67 (V): C 173.027 173.027 174.388 -1.361 RESID 67 (V): CA 58.047 58.047 62.411 -4.364 RESID 67 (V): CB 32.182 32.182 31.096 1.086 RESID 67 (V): H 7.688 7.688 8.568 -0.880 RESID 68 (P): HA 5.430 5.430 4.289 1.141 RESID 68 (P): C 176.405 176.405 175.513 0.892 RESID 68 (P): CA 61.807 61.807 62.765 -0.958 RESID 68 (P): CB 34.841 34.841 32.205 2.636 RESID 69 (A): N 124.309 124.309 121.529 2.780 RESID 69 (A): HA 4.808 4.808 4.679 0.129 RESID 69 (A): C 175.273 175.273 176.474 -1.201 RESID 69 (A): CA 51.351 51.351 51.424 -0.073 RESID 69 (A): CB 21.725 21.725 20.753 0.972 RESID 69 (A): H 8.952 8.952 8.210 0.742 RESID 70 (I): N 124.569 124.569 122.077 2.492 RESID 70 (I): HA 4.550 4.550 4.909 -0.359 RESID 70 (I): C 172.553 172.553 174.222 -1.669 RESID 70 (I): CA 62.082 62.082 60.341 1.741 RESID 70 (I): CB 40.069 40.069 41.374 -1.305 RESID 70 (I): H 8.447 8.447 7.975 0.472 RESID 71 (F): N 127.490 127.490 123.968 3.522 RESID 71 (F): HA 5.223 5.223 5.563 -0.340 RESID 71 (F): C 174.798 174.798 174.763 0.035 RESID 71 (F): CA 56.121 56.121 56.105 0.016 RESID 71 (F): CB 42.087 42.087 43.789 -1.702 RESID 71 (F): H 9.219 9.219 9.335 -0.116 RESID 72 (I): N 118.614 118.614 122.006 -3.392 RESID 72 (I): HA 5.107 5.107 4.889 0.218 RESID 72 (I): C 177.518 177.518 175.973 1.545 RESID 72 (I): CA 60.523 60.523 60.480 0.043 RESID 72 (I): CB 40.987 40.987 40.438 0.549 RESID 72 (I): H 8.715 8.715 9.145 -0.430 RESID 73 (N): N 129.431 129.431 125.681 3.750 RESID 73 (N): HA 4.667 4.667 4.399 0.268 RESID 73 (N): C 175.273 175.273 175.580 -0.307 RESID 73 (N): CA 54.561 54.561 54.486 0.075 RESID 73 (N): CB 37.318 37.318 36.472 0.846 RESID 73 (N): H 10.691 10.691 9.458 1.233 RESID 74 (G): N 104.235 104.235 103.300 0.935 RESID 74 (G): C 172.754 172.754 174.339 -1.585 RESID 74 (G): CA 45.022 45.022 45.491 -0.469 RESID 74 (G): H 9.529 9.529 8.608 0.921 RESID 75 (N): N 119.009 119.009 119.939 -0.930 RESID 75 (N): HA 5.098 5.098 5.111 -0.013 RESID 75 (N): C 174.269 174.269 173.981 0.288 RESID 75 (N): CA 51.626 51.626 52.506 -0.880 RESID 75 (N): CB 39.978 39.978 40.281 -0.303 RESID 75 (N): H 8.116 8.116 8.061 0.055 RESID 76 (F): N 124.901 124.901 124.304 0.597 RESID 76 (F): HA 3.654 3.654 4.290 -0.636 RESID 76 (F): C 175.273 175.273 174.369 0.904 RESID 76 (F): CA 57.863 57.863 56.913 0.950 RESID 76 (F): CB 38.877 38.877 39.404 -0.527 RESID 76 (F): H 9.004 9.004 8.490 0.514 RESID 77 (I): N 126.459 126.459 126.669 -0.210 RESID 77 (I): C 174.506 174.506 172.944 1.562 RESID 77 (I): CA 58.505 58.505 58.721 -0.216 RESID 77 (I): CB 37.410 37.410 42.145 -4.735 RESID 77 (I): H 8.161 8.161 8.123 0.038 RESID 78 (G): C 172.005 172.005 173.207 -1.202 RESID 78 (G): CA 43.555 43.555 44.006 -0.451 RESID 79 (G): N 109.745 109.745 112.267 -2.522 RESID 79 (G): C 174.981 174.981 174.528 0.453 RESID 79 (G): CA 43.463 43.463 44.442 -0.979 RESID 79 (G): H 9.114 9.114 7.855 1.259 RESID 80 (C): N 120.764 120.764 120.609 0.155 RESID 80 (C): C 176.533 176.533 176.711 -0.178 RESID 80 (C): CA 63.825 63.825 63.496 0.329 RESID 80 (C): CB 26.770 26.770 27.715 -0.945 RESID 80 (C): H 8.571 8.571 8.747 -0.176 RESID 81 (S): HA 3.903 3.903 4.171 -0.268 RESID 81 (S): C 177.318 177.318 176.113 1.205 RESID 81 (S): CA 61.440 61.440 61.435 0.005 RESID 82 (D): N 122.226 122.226 122.283 -0.057 RESID 82 (D): HA 4.351 4.351 4.452 -0.101 RESID 82 (D): C 177.993 177.993 178.011 -0.018 RESID 82 (D): CA 57.129 57.129 56.534 0.595 RESID 82 (D): CB 41.537 41.537 40.751 0.786 RESID 82 (D): H 7.060 7.060 7.241 -0.181 RESID 83 (L): N 121.542 121.542 121.001 0.541 RESID 83 (L): HA 3.787 3.787 3.984 -0.197 RESID 83 (L): C 177.957 177.957 178.432 -0.475 RESID 83 (L): CA 57.863 57.863 57.982 -0.119 RESID 83 (L): CB 42.087 42.087 41.983 0.104 RESID 83 (L): H 7.793 7.793 7.954 -0.161 RESID 84 (E): N 117.702 117.702 118.718 -1.016 RESID 84 (E): HA 3.820 3.820 3.882 -0.062 RESID 84 (E): C 179.161 179.161 178.674 0.487 RESID 84 (E): CA 59.698 59.698 59.555 0.143 RESID 84 (E): CB 29.522 29.522 29.300 0.222 RESID 84 (E): H 8.432 8.432 8.565 -0.133 RESID 85 (A): N 122.903 122.903 122.290 0.613 RESID 85 (A): HA 4.177 4.177 4.092 0.085 RESID 85 (A): C 179.892 179.892 179.611 0.281 RESID 85 (A): CA 55.295 55.295 55.011 0.284 RESID 85 (A): CB 17.781 17.781 18.120 -0.339 RESID 85 (A): H 7.890 7.890 7.546 0.344 RESID 86 (L): N 118.087 118.087 118.800 -0.713 RESID 86 (L): HA 4.019 4.019 3.855 0.164 RESID 86 (L): C 179.764 179.764 178.525 1.239 RESID 86 (L): CA 57.680 57.680 57.666 0.014 RESID 86 (L): CB 42.821 42.821 41.371 1.450 RESID 86 (L): H 7.567 7.567 7.542 0.025 RESID 87 (D): N 119.239 119.239 120.195 -0.956 RESID 87 (D): HA 4.501 4.501 4.415 0.086 RESID 87 (D): C 179.563 179.563 179.311 0.252 RESID 87 (D): CA 56.854 56.854 57.265 -0.411 RESID 87 (D): CB 41.996 41.996 40.784 1.212 RESID 87 (D): H 7.985 7.985 7.597 0.388 RESID 88 (K): N 121.741 121.741 119.887 1.854 RESID 88 (K): HA 4.036 4.036 4.142 -0.106 RESID 88 (K): C 178.778 178.778 178.776 0.002 RESID 88 (K): CA 59.147 59.147 58.270 0.877 RESID 88 (K): CB 32.182 32.182 32.574 -0.392 RESID 88 (K): H 8.461 8.461 8.159 0.302 RESID 89 (E): N 115.496 115.496 116.846 -1.350 RESID 89 (E): HA 4.310 4.310 4.326 -0.016 RESID 89 (E): C 176.806 176.806 177.152 -0.346 RESID 89 (E): CA 56.212 56.212 56.302 -0.090 RESID 89 (E): CB 30.347 30.347 29.785 0.562 RESID 89 (E): H 7.838 7.838 7.962 -0.124 RESID 90 (G): N 108.622 108.622 107.958 0.664 RESID 90 (G): C 175.985 175.985 175.077 0.908 RESID 90 (G): CA 46.215 46.215 45.716 0.499 RESID 90 (G): H 7.992 7.992 7.659 0.333 RESID 91 (K): N 117.355 117.355 119.214 -1.859 RESID 91 (K): HA 4.326 4.326 4.366 -0.040 RESID 91 (K): C 177.518 177.518 177.481 0.037 RESID 91 (K): CA 56.487 56.487 56.821 -0.334 RESID 91 (K): CB 35.117 35.117 32.622 2.495 RESID 91 (K): H 8.047 8.047 7.864 0.183 RESID 92 (L): N 121.641 121.641 121.008 0.633 RESID 92 (L): HA 3.953 3.953 4.062 -0.109 RESID 92 (L): C 177.518 177.518 177.430 0.088 RESID 92 (L): CA 57.496 57.496 57.882 -0.386 RESID 92 (L): CB 41.170 41.170 42.105 -0.935 RESID 92 (L): H 7.582 7.582 7.683 -0.101 RESID 93 (D): N 118.032 118.032 119.114 -1.082 RESID 93 (D): HA 4.218 4.218 4.278 -0.060 RESID 93 (D): C 179.344 179.344 178.574 0.770 RESID 93 (D): CA 57.955 57.955 59.194 -1.239 RESID 93 (D): CB 39.886 39.886 39.940 -0.054 RESID 93 (D): H 8.194 8.194 8.722 -0.528 RESID 94 (G): N 107.012 107.012 106.557 0.455 RESID 94 (G): C 176.368 176.368 176.357 0.011 RESID 94 (G): CA 46.398 46.398 46.462 -0.064 RESID 94 (G): H 8.271 8.271 8.580 -0.309 RESID 95 (L): N 120.472 120.472 120.993 -0.521 RESID 95 (L): HA 4.252 4.252 4.111 0.141 RESID 95 (L): C 178.285 178.285 177.726 0.559 RESID 95 (L): CA 56.487 56.487 56.075 0.412 RESID 95 (L): CB 42.729 42.729 42.180 0.549 RESID 95 (L): H 7.475 7.475 7.259 0.216 RESID 96 (L): N 116.181 116.181 115.322 0.859 RESID 96 (L): HA 4.260 4.260 4.220 0.040 RESID 96 (L): C 176.186 176.186 176.495 -0.309 RESID 96 (L): CA 54.561 54.561 55.409 -0.848 RESID 96 (L): CB 42.271 42.271 41.633 0.638 RESID 96 (L): H 7.394 7.394 7.832 -0.438 N HA C CA CB H RESID 6 (I): 4.046 -0.278 -0.489 0.650 -0.289 0.884 RESID 7 (A): -1.551 0.010 0.365 0.165 -0.230 -0.544 RESID 8 (S): -3.831 0.084 1.088 -1.387 0.028 -0.796 RESID 9 (M): 2.345 -0.155 1.981 0.835 2.214 0.289 RESID 10 (I): -4.524 0.040 -2.429 1.142 0.636 0.427 RESID 11 (K): -1.044 0.188 -0.145 -1.713 0.335 -0.968 RESID 12 (G): -0.517 ----- -1.954 1.082 ----- -0.051 RESID 13 (N): -1.209 -0.263 -0.266 -2.230 -0.649 -0.195 RESID 14 (K): -0.137 -0.256 0.521 1.189 -1.857 -0.283 RESID 15 (V): 0.332 -0.074 0.245 0.269 -2.257 -0.121 RESID 16 (V): 1.912 -0.161 -0.514 0.981 -0.183 -0.135 RESID 17 (V): 1.006 -0.109 -0.990 -0.848 -0.321 -0.424 RESID 18 (F): 0.630 -0.058 0.086 0.450 -2.340 -0.349 RESID 19 (S): 4.615 0.375 1.057 0.401 2.887 -0.284 RESID 20 (W): 1.032 0.868 3.047 -1.375 1.908 -0.150 RESID 21 (V): 6.315 ----- 0.769 4.008 0.420 2.141 RESID 22 (T): ----- 0.105 0.911 -0.340 -0.825 ----- RESID 23 (C): 2.132 ----- 1.171 0.682 1.706 -1.559 RESID 24 (P): ----- -0.046 3.288 -0.213 0.514 ----- RESID 25 (Y): 9.788 -0.052 1.019 0.476 -0.275 2.055 RESID 26 (C): 7.754 -0.186 -0.091 2.256 1.939 1.209 RESID 27 (V): 0.520 -0.098 1.752 -0.279 0.127 0.418 RESID 28 (R): 0.610 -0.131 0.453 0.547 1.176 -0.421 RESID 29 (A): -0.927 -0.098 -0.736 0.106 0.504 -0.261 RESID 30 (E): -1.461 -0.390 -1.091 0.856 -0.014 0.148 RESID 31 (K): -0.312 -0.053 0.582 0.302 -0.032 0.331 RESID 32 (L): 0.285 -0.082 0.143 1.163 0.494 -0.090 RESID 33 (L): -2.121 0.062 0.345 -0.244 1.172 -0.864 RESID 34 (H): 0.699 0.273 -1.241 -0.333 0.248 0.883 RESID 35 (A): -4.384 0.089 -0.319 -1.219 -0.290 -0.693 RESID 36 (R): -0.956 -0.094 0.294 -0.022 1.789 0.091 RESID 37 (T): 3.812 0.769 -3.243 -3.038 2.524 0.466 RESID 38 (K): -0.337 0.604 2.943 -1.279 0.458 0.188 RESID 39 (D): 2.215 0.409 -1.861 -0.374 -0.611 0.543 RESID 40 (I): -8.047 0.290 -0.390 -1.900 0.412 -0.760 RESID 41 (T): 2.144 -0.197 -0.252 0.704 1.586 0.163 RESID 42 (V): 0.244 -0.441 0.369 1.206 -1.663 0.160 RESID 43 (H): 0.474 -0.105 0.634 -0.211 -0.516 0.157 RESID 44 (Y): 1.923 -0.136 1.018 2.155 -1.603 -0.019 RESID 45 (V): -1.128 0.298 -0.281 -1.151 -0.380 0.863 RESID 46 (D): -2.099 -0.092 -0.189 -1.707 -4.056 2.030 RESID 47 (K): 2.635 0.038 -0.801 -1.296 -1.167 -0.082 RESID 48 (M): -2.259 ----- -0.433 -0.881 3.123 -0.617 RESID 49 (S): ----- 0.084 0.699 0.500 ----- ----- RESID 50 (E): 1.587 0.476 -1.485 -0.857 -0.801 1.281 RESID 51 (G): 1.394 ----- -0.197 1.823 ----- 0.103 RESID 52 (E): -0.270 0.081 1.702 0.437 -0.598 0.809 RESID 53 (Q): 3.614 0.034 1.009 0.252 -0.959 0.357 RESID 54 (L): 0.789 0.019 0.314 0.776 -0.399 0.191 RESID 55 (R): -1.353 -0.129 1.384 0.708 -0.499 0.093 RESID 56 (G): 3.617 ----- 0.162 0.074 ----- 0.036 RESID 57 (E): 2.618 -0.004 0.884 1.114 0.894 0.431 RESID 58 (I): 0.635 -0.116 0.485 0.319 0.414 0.769 RESID 59 (Y): 0.765 -0.182 -0.058 0.373 -0.898 -0.307 RESID 60 (Q): 2.439 -0.278 -0.797 0.051 0.423 -0.045 RESID 61 (A): -3.996 0.002 -0.149 -0.230 0.726 0.185 RESID 62 (Y): -0.713 0.003 -0.020 1.215 0.020 -0.129 RESID 63 (K): 1.674 0.602 -0.301 -0.132 -0.718 0.451 RESID 64 (H): 3.797 0.322 2.079 0.414 1.204 -0.609 RESID 65 (E): 7.868 -0.193 -0.616 0.304 -0.234 0.464 RESID 66 (T): -0.861 -0.223 0.937 -0.846 0.045 -1.255 RESID 67 (V): -3.200 ----- -1.361 -4.364 1.086 -0.880 RESID 68 (P): ----- 1.141 0.892 -0.958 2.636 ----- RESID 69 (A): 2.780 0.129 -1.201 -0.073 0.972 0.742 RESID 70 (I): 2.492 -0.359 -1.669 1.741 -1.305 0.472 RESID 71 (F): 3.522 -0.340 0.035 0.016 -1.702 -0.116 RESID 72 (I): -3.392 0.218 1.545 0.043 0.549 -0.430 RESID 73 (N): 3.750 0.268 -0.307 0.075 0.846 1.233 RESID 74 (G): 0.935 ----- -1.585 -0.469 ----- 0.921 RESID 75 (N): -0.930 -0.013 0.288 -0.880 -0.303 0.055 RESID 76 (F): 0.597 -0.636 0.904 0.950 -0.527 0.514 RESID 77 (I): -0.210 ----- 1.562 -0.216 -4.735 0.038 RESID 78 (G): ----- ----- -1.202 -0.451 ----- ----- RESID 79 (G): -2.522 ----- 0.453 -0.979 ----- 1.259 RESID 80 (C): 0.155 ----- -0.178 0.329 -0.945 -0.176 RESID 81 (S): ----- -0.268 1.205 0.005 ----- ----- RESID 82 (D): -0.057 -0.101 -0.018 0.595 0.786 -0.181 RESID 83 (L): 0.541 -0.197 -0.475 -0.119 0.104 -0.161 RESID 84 (E): -1.016 -0.062 0.487 0.143 0.222 -0.133 RESID 85 (A): 0.613 0.085 0.281 0.284 -0.339 0.344 RESID 86 (L): -0.713 0.164 1.239 0.014 1.450 0.025 RESID 87 (D): -0.956 0.086 0.252 -0.411 1.212 0.388 RESID 88 (K): 1.854 -0.106 0.002 0.877 -0.392 0.302 RESID 89 (E): -1.350 -0.016 -0.346 -0.090 0.562 -0.124 RESID 90 (G): 0.664 ----- 0.908 0.499 ----- 0.333 RESID 91 (K): -1.859 -0.040 0.037 -0.334 2.495 0.183 RESID 92 (L): 0.633 -0.109 0.088 -0.386 -0.935 -0.101 RESID 93 (D): -1.082 -0.060 0.770 -1.239 -0.054 -0.528 RESID 94 (G): 0.455 ----- 0.011 -0.064 ----- -0.309 RESID 95 (L): -0.521 0.141 0.559 0.412 0.549 0.216 RESID 96 (L): 0.859 0.040 -0.309 -0.848 0.638 -0.438 DATA CS_STAT_INFO N RMS: 2.784 ppm Count: 85 Average Difference: -0.544 +/- 2.746 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 94 Average Difference: -0.052 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 1.109 ppm Count: 92 Average Difference: -0.170 +/- 1.102 ppm DATA CS_STAT_INFO CA RMS: 1.135 ppm Count: 92 Average Difference: 0.025 +/- 1.141 ppm DATA CS_STAT_INFO CB RMS: 1.352 ppm Count: 82 Average Difference: -0.118 +/- 1.355 ppm DATA CS_STAT_INFO HN RMS: 0.670 ppm Count: 85 Average Difference: -0.118 +/- 0.664 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 5 (S): HA 4.492 4.492 4.702 -0.210 RESID 5 (S): C 176.496 176.496 175.982 0.514 RESID 5 (S): CA 59.422 59.422 56.284 3.138 RESID 5 (S): CB 64.100 64.100 65.263 -1.163 RESID 6 (I): N 120.626 120.626 118.861 1.765 RESID 6 (I): HA 3.811 3.811 3.975 -0.164 RESID 6 (I): C 176.952 176.952 177.234 -0.282 RESID 6 (I): CA 64.100 64.100 63.447 0.653 RESID 6 (I): CB 37.410 37.410 37.769 -0.359 RESID 6 (I): H 9.168 9.168 8.554 0.614 RESID 7 (A): N 122.320 122.320 122.679 -0.359 RESID 7 (A): HA 3.894 3.894 3.859 0.035 RESID 7 (A): C 179.837 179.837 179.734 0.103 RESID 7 (A): CA 55.203 55.203 55.178 0.025 RESID 7 (A): CB 18.148 18.148 17.940 0.208 RESID 7 (A): H 7.882 7.882 7.699 0.183 RESID 8 (S): N 110.329 110.329 113.638 -3.309 RESID 8 (S): HA 4.227 4.227 4.166 0.061 RESID 8 (S): C 177.409 177.409 176.275 1.134 RESID 8 (S): CA 60.156 60.156 61.042 -0.886 RESID 8 (S): CB 62.908 62.908 63.098 -0.190 RESID 8 (S): H 7.647 7.647 7.695 -0.048 RESID 9 (M): N 122.133 122.133 119.518 2.615 RESID 9 (M): HA 4.127 4.127 4.223 -0.096 RESID 9 (M): C 180.841 180.841 177.962 2.879 RESID 9 (M): CA 59.147 59.147 58.745 0.403 RESID 9 (M): CB 35.025 35.025 32.971 2.054 RESID 9 (M): H 7.787 7.787 7.673 0.114 RESID 10 (I): N 115.009 115.009 118.001 -2.992 RESID 10 (I): HA 3.762 3.762 3.751 0.011 RESID 10 (I): C 174.981 174.981 177.728 -2.747 RESID 10 (I): CA 65.293 65.293 64.038 1.254 RESID 10 (I): CB 37.776 37.776 36.862 0.914 RESID 10 (I): H 8.315 8.315 7.976 0.339 RESID 11 (K): N 117.153 117.153 118.197 -1.044 RESID 11 (K): HA 4.509 4.509 4.289 0.220 RESID 11 (K): C 177.774 177.774 177.883 -0.109 RESID 11 (K): CA 55.479 55.479 57.510 -2.031 RESID 11 (K): CB 32.273 32.273 32.287 -0.014 RESID 11 (K): H 6.877 6.877 7.588 -0.711 RESID 12 (G): N 106.134 106.134 107.483 -1.349 RESID 12 (G): C 172.553 172.553 174.790 -2.237 RESID 12 (G): CA 46.306 46.306 45.258 1.048 RESID 12 (G): H 7.757 7.757 7.879 -0.122 RESID 13 (N): N 115.402 115.402 116.622 -1.220 RESID 13 (N): HA 4.592 4.592 4.879 -0.287 RESID 13 (N): C 174.068 174.068 174.222 -0.154 RESID 13 (N): CA 50.159 50.159 52.159 -2.000 RESID 13 (N): CB 40.895 40.895 41.631 -0.736 RESID 13 (N): H 7.214 7.214 7.582 -0.368 RESID 14 (K): N 122.033 122.033 121.117 0.916 RESID 14 (K): HA 4.069 4.069 4.432 -0.363 RESID 14 (K): C 176.533 176.533 176.337 0.196 RESID 14 (K): CA 59.973 59.973 58.491 1.482 RESID 14 (K): CB 31.540 31.540 33.403 -1.863 RESID 14 (K): H 8.351 8.351 8.560 -0.209 RESID 15 (V): N 117.450 117.450 117.528 -0.078 RESID 15 (V): HA 5.024 5.024 4.968 0.056 RESID 15 (V): C 174.543 174.543 174.429 0.114 RESID 15 (V): CA 60.340 60.340 59.927 0.413 RESID 15 (V): CB 32.732 32.732 33.735 -1.003 RESID 15 (V): H 8.021 8.021 7.707 0.314 RESID 16 (V): N 128.604 128.604 128.044 0.560 RESID 16 (V): HA 4.891 4.891 4.954 -0.063 RESID 16 (V): C 173.922 173.922 174.574 -0.652 RESID 16 (V): CA 61.349 61.349 60.877 0.472 RESID 16 (V): CB 35.208 35.208 34.996 0.212 RESID 16 (V): H 8.909 8.909 9.064 -0.155 RESID 17 (V): N 126.814 126.814 124.978 1.836 RESID 17 (V): HA 5.015 5.015 5.047 -0.032 RESID 17 (V): C 173.593 173.593 174.369 -0.776 RESID 17 (V): CA 59.881 59.881 59.981 -0.100 RESID 17 (V): CB 35.483 35.483 35.256 0.227 RESID 17 (V): H 8.359 8.359 8.632 -0.273 RESID 18 (F): N 125.697 125.697 124.870 0.827 RESID 18 (F): HA 5.414 5.414 5.393 0.021 RESID 18 (F): C 175.364 175.364 175.058 0.306 RESID 18 (F): CA 57.129 57.129 56.408 0.721 RESID 18 (F): CB 39.336 39.336 41.674 -2.338 RESID 18 (F): H 9.015 9.015 8.960 0.055 RESID 19 (S): N 120.570 120.570 115.908 4.662 RESID 19 (S): HA 5.215 5.215 4.569 0.646 RESID 19 (S): C 173.539 173.539 171.992 1.547 RESID 19 (S): CA 57.863 57.863 57.071 0.792 RESID 19 (S): CB 69.512 69.512 65.777 3.735 RESID 19 (S): H 9.137 9.137 8.987 0.150 RESID 20 (W): N 122.520 122.520 120.610 1.910 RESID 20 (W): HA 5.945 5.945 5.133 0.812 RESID 20 (W): C 178.030 178.030 175.469 2.561 RESID 20 (W): CA 54.011 54.011 55.861 -1.851 RESID 20 (W): CB 33.190 33.190 31.787 1.403 RESID 20 (W): H 8.520 8.520 8.622 -0.102 RESID 21 (V): N 124.864 124.864 123.418 1.446 RESID 21 (V): C 177.208 177.208 176.928 0.280 RESID 21 (V): CA 65.384 65.384 62.863 2.521 RESID 21 (V): CB 32.273 32.273 32.276 -0.003 RESID 21 (V): H 9.956 9.956 8.336 1.620 RESID 22 (T): HA 4.542 4.542 4.589 -0.047 RESID 22 (T): C 174.269 174.269 173.468 0.801 RESID 22 (T): CA 60.982 60.982 61.980 -0.998 RESID 22 (T): CB 69.237 69.237 69.481 -0.244 RESID 23 (C): N 127.689 127.689 126.704 0.985 RESID 23 (C): C 175.054 175.054 174.278 0.776 RESID 23 (C): CA 56.396 56.396 55.478 0.918 RESID 23 (C): CB 32.273 32.273 29.931 2.342 RESID 23 (C): H 7.013 7.013 8.587 -1.574 RESID 24 (P): HA 4.301 4.301 4.259 0.042 RESID 24 (P): C 180.202 180.202 176.225 3.977 RESID 24 (P): CA 64.467 64.467 64.453 0.014 RESID 24 (P): CB 32.182 32.182 31.418 0.764 RESID 25 (Y): N 126.810 126.810 116.612 10.198 RESID 25 (Y): HA 4.310 4.310 4.480 -0.170 RESID 25 (Y): C 178.632 178.632 177.860 0.772 RESID 25 (Y): CA 61.715 61.715 60.113 1.602 RESID 25 (Y): CB 37.776 37.776 37.341 0.435 RESID 25 (Y): H 9.569 9.569 7.220 2.349 RESID 26 (C): N 127.984 127.984 119.725 8.259 RESID 26 (C): HA 4.019 4.019 4.138 -0.119 RESID 26 (C): C 176.642 176.642 176.739 -0.097 RESID 26 (C): CA 64.559 64.559 62.209 2.350 RESID 26 (C): CB 28.238 28.238 26.117 2.120 RESID 26 (C): H 9.239 9.239 7.775 1.464 RESID 27 (V): N 121.054 121.054 120.450 0.604 RESID 27 (V): HA 3.587 3.587 3.615 -0.028 RESID 27 (V): C 178.614 178.614 177.077 1.537 RESID 27 (V): CA 66.760 66.760 67.005 -0.245 RESID 27 (V): CB 32.090 32.090 31.919 0.171 RESID 27 (V): H 8.402 8.402 7.998 0.404 RESID 28 (R): N 119.686 119.686 118.743 0.943 RESID 28 (R): HA 3.961 3.961 3.915 0.046 RESID 28 (R): C 178.742 178.742 178.357 0.385 RESID 28 (R): CA 59.606 59.606 59.699 -0.093 RESID 28 (R): CB 30.622 30.622 29.778 0.844 RESID 28 (R): H 7.655 7.655 8.151 -0.496 RESID 29 (A): N 122.324 122.324 122.346 -0.022 RESID 29 (A): HA 4.011 4.011 4.033 -0.022 RESID 29 (A): C 178.906 178.906 179.442 -0.536 RESID 29 (A): CA 55.112 55.112 55.118 -0.007 RESID 29 (A): CB 18.607 18.607 18.330 0.277 RESID 29 (A): H 8.175 8.175 7.851 0.324 RESID 30 (E): N 117.151 117.151 118.415 -1.264 RESID 30 (E): HA 3.537 3.537 3.984 -0.447 RESID 30 (E): C 178.030 178.030 179.261 -1.231 RESID 30 (E): CA 60.615 60.615 59.731 0.884 RESID 30 (E): CB 29.522 29.522 29.608 -0.086 RESID 30 (E): H 8.689 8.689 8.560 0.129 RESID 31 (K): N 119.597 119.597 120.200 -0.603 RESID 31 (K): HA 4.036 4.036 4.137 -0.101 RESID 31 (K): C 179.746 179.746 179.050 0.696 RESID 31 (K): CA 59.789 59.789 59.346 0.443 RESID 31 (K): CB 32.548 32.548 32.602 -0.054 RESID 31 (K): H 8.359 8.359 8.007 0.352 RESID 32 (L): N 121.147 121.147 121.502 -0.355 RESID 32 (L): HA 4.052 4.052 4.087 -0.035 RESID 32 (L): C 179.198 179.198 178.601 0.597 RESID 32 (L): CA 58.505 58.505 57.691 0.814 RESID 32 (L): CB 42.179 42.179 41.414 0.765 RESID 32 (L): H 7.610 7.610 7.664 -0.054 RESID 33 (L): N 118.120 118.120 118.143 -0.023 RESID 33 (L): HA 3.762 3.762 3.734 0.028 RESID 33 (L): C 179.234 179.234 178.762 0.472 RESID 33 (L): CA 58.414 58.414 58.384 0.030 RESID 33 (L): CB 42.454 42.454 41.539 0.915 RESID 33 (L): H 7.904 7.904 8.780 -0.876 RESID 34 (H): N 117.939 117.939 116.798 1.141 RESID 34 (H): HA 4.633 4.633 4.399 0.234 RESID 34 (H): C 176.879 176.879 177.607 -0.728 RESID 34 (H): CA 59.422 59.422 59.474 -0.051 RESID 34 (H): CB 30.072 30.072 29.944 0.128 RESID 34 (H): H 8.876 8.876 7.718 1.158 RESID 35 (A): N 118.133 118.133 122.064 -3.931 RESID 35 (A): HA 4.285 4.285 4.222 0.063 RESID 35 (A): C 178.395 178.395 178.958 -0.563 RESID 35 (A): CA 53.185 53.185 54.432 -1.247 RESID 35 (A): CB 18.515 18.515 19.057 -0.542 RESID 35 (A): H 7.229 7.229 7.927 -0.698 RESID 36 (R): N 115.692 115.692 114.577 1.115 RESID 36 (R): HA 4.442 4.442 4.576 -0.134 RESID 36 (R): C 175.693 175.693 175.597 0.096 RESID 36 (R): CA 54.745 54.745 53.940 0.805 RESID 36 (R): CB 32.548 32.548 29.577 2.971 RESID 36 (R): H 7.647 7.647 8.124 -0.477 RESID 37 (T): N 114.964 114.964 110.337 4.627 RESID 37 (T): HA 4.651 4.651 3.871 0.780 RESID 37 (T): C 170.636 170.636 173.778 -3.142 RESID 37 (T): CA 60.523 60.523 63.653 -3.130 RESID 37 (T): CB 68.870 68.870 67.021 1.849 RESID 37 (T): H 8.087 8.087 7.902 0.185 RESID 38 (K): N 121.835 121.835 121.669 0.166 RESID 38 (K): HA 4.667 4.667 4.179 0.488 RESID 38 (K): C 178.139 178.139 175.624 2.515 RESID 38 (K): CA 55.295 55.295 55.352 -0.057 RESID 38 (K): CB 32.732 32.732 32.104 0.628 RESID 38 (K): H 8.299 8.299 7.846 0.453 RESID 39 (D): N 128.517 128.517 126.173 2.344 RESID 39 (D): HA 4.883 4.883 4.407 0.476 RESID 39 (D): C 172.754 172.754 174.935 -2.181 RESID 39 (D): CA 54.103 54.103 54.807 -0.704 RESID 39 (D): CB 40.987 40.987 40.940 0.047 RESID 39 (D): H 8.823 8.823 8.358 0.465 RESID 40 (I): N 116.959 116.959 124.406 -7.447 RESID 40 (I): HA 5.273 5.273 4.828 0.445 RESID 40 (I): C 174.470 174.470 174.919 -0.449 RESID 40 (I): CA 57.038 57.038 58.685 -1.647 RESID 40 (I): CB 41.720 41.720 41.846 -0.126 RESID 40 (I): H 7.273 7.273 7.673 -0.400 RESID 41 (T): N 125.545 125.545 123.430 2.115 RESID 41 (T): HA 4.260 4.260 4.599 -0.339 RESID 41 (T): C 171.476 171.476 172.083 -0.607 RESID 41 (T): CA 61.807 61.807 61.110 0.697 RESID 41 (T): CB 72.172 72.172 70.606 1.566 RESID 41 (T): H 8.564 8.564 8.499 0.065 RESID 42 (V): N 126.913 126.913 126.854 0.059 RESID 42 (V): HA 4.243 4.243 4.685 -0.442 RESID 42 (V): C 174.086 174.086 174.154 -0.068 RESID 42 (V): CA 60.248 60.248 59.625 0.623 RESID 42 (V): CB 32.824 32.824 34.047 -1.223 RESID 42 (V): H 8.271 8.271 8.237 0.034 RESID 43 (H): N 127.392 127.392 128.603 -1.211 RESID 43 (H): HA 4.567 4.567 4.932 -0.365 RESID 43 (H): C 174.543 174.543 174.086 0.457 RESID 43 (H): CA 54.103 54.103 54.109 -0.006 RESID 43 (H): CB 31.815 31.815 30.055 1.760 RESID 43 (H): H 8.829 8.829 8.907 -0.078 RESID 44 (Y): N 126.221 126.221 126.585 -0.364 RESID 44 (Y): HA 5.206 5.206 4.804 0.402 RESID 44 (Y): C 177.865 177.865 177.485 0.380 RESID 44 (Y): CA 57.313 57.313 58.409 -1.096 RESID 44 (Y): CB 35.850 35.850 36.801 -0.951 RESID 44 (Y): H 8.938 8.938 9.305 -0.367 RESID 45 (V): N 120.086 120.086 121.973 -1.887 RESID 45 (V): HA 4.351 4.351 3.849 0.502 RESID 45 (V): C 176.952 176.952 177.453 -0.501 RESID 45 (V): CA 63.917 63.917 65.058 -1.141 RESID 45 (V): CB 31.264 31.264 31.760 -0.496 RESID 45 (V): H 9.037 9.037 8.086 0.951 RESID 46 (D): N 118.427 118.427 119.811 -1.384 RESID 46 (D): HA 4.409 4.409 4.465 -0.056 RESID 46 (D): C 176.989 176.989 177.409 -0.420 RESID 46 (D): CA 54.745 54.745 56.833 -2.088 RESID 46 (D): CB 36.859 36.859 41.080 -4.221 RESID 46 (D): H 10.711 10.711 8.094 2.617 RESID 47 (K): N 119.396 119.396 116.427 2.969 RESID 47 (K): HA 4.542 4.542 4.371 0.171 RESID 47 (K): C 176.350 176.350 176.354 -0.004 RESID 47 (K): CA 55.020 55.020 56.263 -1.243 RESID 47 (K): CB 32.640 32.640 33.140 -0.500 RESID 47 (K): H 7.801 7.801 8.037 -0.236 RESID 48 (M): N 118.957 118.957 119.650 -0.693 RESID 48 (M): C 177.500 177.500 177.567 -0.067 RESID 48 (M): CA 54.928 54.928 54.860 0.068 RESID 48 (M): CB 36.492 36.492 34.379 2.113 RESID 48 (M): H 7.331 7.331 7.522 -0.191 RESID 49 (S): HA 4.260 4.260 4.183 0.077 RESID 49 (S): C 176.898 176.898 176.650 0.248 RESID 49 (S): CA 61.899 61.899 61.097 0.801 RESID 50 (E): N 121.350 121.350 121.684 -0.334 RESID 50 (E): HA 4.750 4.750 4.301 0.449 RESID 50 (E): C 176.971 176.971 178.351 -1.380 RESID 50 (E): CA 56.487 56.487 56.962 -0.475 RESID 50 (E): CB 28.238 28.238 29.334 -1.096 RESID 50 (E): H 10.024 10.024 8.694 1.330 RESID 51 (G): N 109.546 109.546 108.184 1.362 RESID 51 (G): C 175.602 175.602 175.946 -0.344 RESID 51 (G): CA 48.875 48.875 47.155 1.720 RESID 51 (G): H 8.124 8.124 7.961 0.163 RESID 52 (E): N 120.614 120.614 120.622 -0.008 RESID 52 (E): HA 4.202 4.202 4.072 0.130 RESID 52 (E): C 180.056 180.056 178.765 1.291 RESID 52 (E): CA 59.422 59.422 59.439 -0.017 RESID 52 (E): CB 28.971 28.971 29.183 -0.212 RESID 52 (E): H 8.821 8.821 8.129 0.692 RESID 53 (Q): N 123.591 123.591 119.635 3.956 RESID 53 (Q): HA 4.144 4.144 4.114 0.030 RESID 53 (Q): C 179.600 179.600 178.585 1.015 RESID 53 (Q): CA 59.056 59.056 58.714 0.342 RESID 53 (Q): CB 27.687 27.687 28.667 -0.980 RESID 53 (Q): H 8.117 8.117 7.921 0.196 RESID 54 (L): N 120.960 120.960 120.157 0.803 RESID 54 (L): HA 4.011 4.011 3.952 0.059 RESID 54 (L): C 179.417 179.417 179.106 0.311 RESID 54 (L): CA 57.863 57.863 57.127 0.736 RESID 54 (L): CB 40.436 40.436 40.879 -0.443 RESID 54 (L): H 8.249 8.249 7.722 0.527 RESID 55 (R): N 118.038 118.038 119.268 -1.230 RESID 55 (R): HA 3.795 3.795 3.977 -0.182 RESID 55 (R): C 180.439 180.439 179.178 1.261 RESID 55 (R): CA 60.615 60.615 59.801 0.814 RESID 55 (R): CB 29.522 29.522 30.008 -0.486 RESID 55 (R): H 8.402 8.402 8.385 0.017 RESID 56 (G): N 110.675 110.675 106.945 3.730 RESID 56 (G): C 176.350 176.350 176.035 0.315 RESID 56 (G): CA 47.224 47.224 46.921 0.303 RESID 56 (G): H 8.376 8.376 8.058 0.318 RESID 57 (E): N 124.469 124.469 122.092 2.377 RESID 57 (E): HA 4.077 4.077 4.131 -0.054 RESID 57 (E): C 180.184 180.184 179.190 0.994 RESID 57 (E): CA 59.606 59.606 58.897 0.709 RESID 57 (E): CB 29.980 29.980 29.423 0.557 RESID 57 (E): H 8.146 8.146 7.575 0.571 RESID 58 (I): N 121.352 121.352 120.706 0.646 RESID 58 (I): HA 3.687 3.687 3.823 -0.136 RESID 58 (I): C 178.030 178.030 177.482 0.548 RESID 58 (I): CA 65.568 65.568 65.296 0.272 RESID 58 (I): CB 38.327 38.327 37.985 0.342 RESID 58 (I): H 8.201 8.201 7.561 0.640 RESID 59 (Y): N 121.934 121.934 121.179 0.755 RESID 59 (Y): HA 4.135 4.135 4.320 -0.185 RESID 59 (Y): C 178.322 178.322 178.465 -0.143 RESID 59 (Y): CA 61.991 61.991 61.894 0.097 RESID 59 (Y): CB 37.960 37.960 38.919 -0.959 RESID 59 (Y): H 8.256 8.256 8.453 -0.197 RESID 60 (Q): N 119.694 119.694 117.450 2.244 RESID 60 (Q): HA 3.679 3.679 3.918 -0.239 RESID 60 (Q): C 177.336 177.336 177.626 -0.290 RESID 60 (Q): CA 58.780 58.780 58.542 0.237 RESID 60 (Q): CB 28.513 28.513 28.536 -0.023 RESID 60 (Q): H 8.512 8.512 8.422 0.090 RESID 61 (A): N 117.444 117.444 119.944 -2.500 RESID 61 (A): HA 3.969 3.969 3.924 0.045 RESID 61 (A): C 179.180 179.180 178.216 0.964 RESID 61 (A): CA 53.736 53.736 53.562 0.174 RESID 61 (A): CB 19.157 19.157 18.381 0.776 RESID 61 (A): H 7.749 7.749 7.283 0.466 RESID 62 (Y): N 113.265 113.265 113.318 -0.053 RESID 62 (Y): HA 4.525 4.525 4.654 -0.129 RESID 62 (Y): C 175.036 175.036 175.039 -0.003 RESID 62 (Y): CA 57.313 57.313 57.208 0.105 RESID 62 (Y): CB 38.969 38.969 39.154 -0.184 RESID 62 (Y): H 7.801 7.801 7.553 0.248 RESID 63 (K): N 117.584 117.584 115.068 2.516 RESID 63 (K): HA 3.504 3.504 2.609 0.895 RESID 63 (K): C 173.812 173.812 174.058 -0.246 RESID 63 (K): CA 56.671 56.671 56.725 -0.054 RESID 63 (K): CB 28.513 28.513 28.934 -0.421 RESID 63 (K): H 8.098 8.098 7.746 0.352 RESID 64 (H): N 118.618 118.618 115.398 3.220 RESID 64 (H): HA 4.957 4.957 4.708 0.249 RESID 64 (H): C 175.985 175.985 174.583 1.402 RESID 64 (H): CA 55.754 55.754 55.257 0.497 RESID 64 (H): CB 34.933 34.933 33.827 1.106 RESID 64 (H): H 6.524 6.524 7.338 -0.814 RESID 65 (E): N 126.723 126.723 119.191 7.532 RESID 65 (E): HA 4.393 4.393 4.559 -0.166 RESID 65 (E): C 175.346 175.346 176.483 -1.137 RESID 65 (E): CA 56.946 56.946 57.078 -0.132 RESID 65 (E): CB 32.273 32.273 31.667 0.606 RESID 65 (E): H 9.188 9.188 8.938 0.250 RESID 66 (T): N 108.043 108.043 113.260 -5.217 RESID 66 (T): HA 4.393 4.393 4.394 -0.001 RESID 66 (T): C 174.579 174.579 172.694 1.885 RESID 66 (T): CA 59.698 59.698 61.866 -2.168 RESID 66 (T): CB 71.071 71.071 71.041 0.030 RESID 66 (T): H 6.296 6.296 7.649 -1.353 RESID 67 (V): N 112.473 112.473 120.879 -8.406 RESID 67 (V): C 173.027 173.027 173.483 -0.456 RESID 67 (V): CA 58.047 58.047 61.325 -3.278 RESID 67 (V): CB 32.182 32.182 32.699 -0.517 RESID 67 (V): H 7.688 7.688 8.677 -0.989 RESID 68 (P): HA 5.430 5.430 4.580 0.850 RESID 68 (P): C 176.405 176.405 175.573 0.832 RESID 68 (P): CA 61.807 61.807 61.884 -0.077 RESID 68 (P): CB 34.841 34.841 32.722 2.119 RESID 69 (A): N 124.309 124.309 122.209 2.100 RESID 69 (A): HA 4.808 4.808 4.635 0.173 RESID 69 (A): C 175.273 175.273 176.172 -0.899 RESID 69 (A): CA 51.351 51.351 51.467 -0.116 RESID 69 (A): CB 21.725 21.725 21.300 0.425 RESID 69 (A): H 8.952 8.952 8.168 0.784 RESID 70 (I): N 124.569 124.569 121.609 2.960 RESID 70 (I): HA 4.550 4.550 4.638 -0.088 RESID 70 (I): C 172.553 172.553 174.152 -1.599 RESID 70 (I): CA 62.082 62.082 60.310 1.772 RESID 70 (I): CB 40.069 40.069 40.633 -0.564 RESID 70 (I): H 8.447 8.447 7.723 0.724 RESID 71 (F): N 127.490 127.490 124.591 2.899 RESID 71 (F): HA 5.223 5.223 5.648 -0.425 RESID 71 (F): C 174.798 174.798 174.688 0.110 RESID 71 (F): CA 56.121 56.121 56.119 0.002 RESID 71 (F): CB 42.087 42.087 43.892 -1.804 RESID 71 (F): H 9.219 9.219 9.193 0.026 RESID 72 (I): N 118.614 118.614 121.042 -2.428 RESID 72 (I): HA 5.107 5.107 5.025 0.082 RESID 72 (I): C 177.518 177.518 176.006 1.512 RESID 72 (I): CA 60.523 60.523 60.487 0.036 RESID 72 (I): CB 40.987 40.987 40.819 0.168 RESID 72 (I): H 8.715 8.715 9.111 -0.396 RESID 73 (N): N 129.431 129.431 125.903 3.528 RESID 73 (N): HA 4.667 4.667 4.405 0.262 RESID 73 (N): C 175.273 175.273 175.955 -0.682 RESID 73 (N): CA 54.561 54.561 54.434 0.127 RESID 73 (N): CB 37.318 37.318 36.547 0.771 RESID 73 (N): H 10.691 10.691 9.410 1.281 RESID 74 (G): N 104.235 104.235 103.173 1.062 RESID 74 (G): C 172.754 172.754 174.349 -1.595 RESID 74 (G): CA 45.022 45.022 45.586 -0.564 RESID 74 (G): H 9.529 9.529 8.496 1.033 RESID 75 (N): N 119.009 119.009 119.745 -0.736 RESID 75 (N): HA 5.098 5.098 5.028 0.070 RESID 75 (N): C 174.269 174.269 174.059 0.210 RESID 75 (N): CA 51.626 51.626 52.827 -1.201 RESID 75 (N): CB 39.978 39.978 40.173 -0.195 RESID 75 (N): H 8.116 8.116 8.162 -0.046 RESID 76 (F): N 124.901 124.901 123.639 1.262 RESID 76 (F): HA 3.654 3.654 4.638 -0.984 RESID 76 (F): C 175.273 175.273 174.366 0.907 RESID 76 (F): CA 57.863 57.863 56.247 1.616 RESID 76 (F): CB 38.877 38.877 40.115 -1.238 RESID 76 (F): H 9.004 9.004 8.517 0.487 RESID 77 (I): N 126.459 126.459 127.077 -0.618 RESID 77 (I): C 174.506 174.506 173.143 1.363 RESID 77 (I): CA 58.505 58.505 58.943 -0.438 RESID 77 (I): CB 37.410 37.410 41.880 -4.470 RESID 77 (I): H 8.161 8.161 8.066 0.095 RESID 78 (G): C 172.005 172.005 173.289 -1.284 RESID 78 (G): CA 43.555 43.555 44.468 -0.913 RESID 79 (G): N 109.745 109.745 110.308 -0.563 RESID 79 (G): C 174.981 174.981 174.022 0.959 RESID 79 (G): CA 43.463 43.463 44.730 -1.268 RESID 79 (G): H 9.114 9.114 7.493 1.621 RESID 80 (C): N 120.764 120.764 122.419 -1.655 RESID 80 (C): C 176.533 176.533 176.894 -0.361 RESID 80 (C): CA 63.825 63.825 61.499 2.326 RESID 80 (C): CB 26.770 26.770 28.432 -1.662 RESID 80 (C): H 8.571 8.571 8.607 -0.036 RESID 81 (S): HA 3.903 3.903 4.236 -0.333 RESID 81 (S): C 177.318 177.318 175.803 1.515 RESID 81 (S): CA 61.440 61.440 60.838 0.602 RESID 82 (D): N 122.226 122.226 122.407 -0.181 RESID 82 (D): HA 4.351 4.351 4.327 0.024 RESID 82 (D): C 177.993 177.993 178.094 -0.101 RESID 82 (D): CA 57.129 57.129 57.500 -0.371 RESID 82 (D): CB 41.537 41.537 40.629 0.908 RESID 82 (D): H 7.060 7.060 8.232 -1.172 RESID 83 (L): N 121.542 121.542 119.979 1.563 RESID 83 (L): HA 3.787 3.787 3.969 -0.182 RESID 83 (L): C 177.957 177.957 178.194 -0.237 RESID 83 (L): CA 57.863 57.863 58.129 -0.266 RESID 83 (L): CB 42.087 42.087 41.932 0.155 RESID 83 (L): H 7.793 7.793 8.050 -0.257 RESID 84 (E): N 117.702 117.702 118.571 -0.869 RESID 84 (E): HA 3.820 3.820 3.905 -0.085 RESID 84 (E): C 179.161 179.161 178.731 0.430 RESID 84 (E): CA 59.698 59.698 59.291 0.407 RESID 84 (E): CB 29.522 29.522 29.303 0.219 RESID 84 (E): H 8.432 8.432 7.556 0.876 RESID 85 (A): N 122.903 122.903 122.662 0.241 RESID 85 (A): HA 4.177 4.177 4.084 0.093 RESID 85 (A): C 179.892 179.892 179.584 0.308 RESID 85 (A): CA 55.295 55.295 55.093 0.202 RESID 85 (A): CB 17.781 17.781 18.116 -0.335 RESID 85 (A): H 7.890 7.890 8.005 -0.115 RESID 86 (L): N 118.087 118.087 118.030 0.057 RESID 86 (L): HA 4.019 4.019 3.878 0.141 RESID 86 (L): C 179.764 179.764 178.714 1.050 RESID 86 (L): CA 57.680 57.680 57.577 0.103 RESID 86 (L): CB 42.821 42.821 41.423 1.397 RESID 86 (L): H 7.567 7.567 7.695 -0.128 RESID 87 (D): N 119.239 119.239 119.598 -0.359 RESID 87 (D): HA 4.501 4.501 4.407 0.094 RESID 87 (D): C 179.563 179.563 178.822 0.741 RESID 87 (D): CA 56.854 56.854 57.540 -0.686 RESID 87 (D): CB 41.996 41.996 40.766 1.230 RESID 87 (D): H 7.985 7.985 7.603 0.382 RESID 88 (K): N 121.741 121.741 119.874 1.867 RESID 88 (K): HA 4.036 4.036 4.150 -0.114 RESID 88 (K): C 178.778 178.778 178.432 0.346 RESID 88 (K): CA 59.147 59.147 58.425 0.722 RESID 88 (K): CB 32.182 32.182 32.474 -0.292 RESID 88 (K): H 8.461 8.461 8.077 0.384 RESID 89 (E): N 115.496 115.496 117.387 -1.891 RESID 89 (E): HA 4.310 4.310 4.312 -0.002 RESID 89 (E): C 176.806 176.806 177.095 -0.289 RESID 89 (E): CA 56.212 56.212 56.267 -0.055 RESID 89 (E): CB 30.347 30.347 29.822 0.525 RESID 89 (E): H 7.838 7.838 8.090 -0.252 RESID 90 (G): N 108.622 108.622 107.306 1.316 RESID 90 (G): C 175.985 175.985 175.375 0.610 RESID 90 (G): CA 46.215 46.215 46.163 0.052 RESID 90 (G): H 7.992 7.992 7.915 0.077 RESID 91 (K): N 117.355 117.355 120.706 -3.351 RESID 91 (K): HA 4.326 4.326 4.324 0.002 RESID 91 (K): C 177.518 177.518 177.807 -0.289 RESID 91 (K): CA 56.487 56.487 57.534 -1.047 RESID 91 (K): CB 35.117 35.117 32.568 2.549 RESID 91 (K): H 8.047 8.047 7.820 0.227 RESID 92 (L): N 121.641 121.641 120.953 0.688 RESID 92 (L): HA 3.953 3.953 4.058 -0.105 RESID 92 (L): C 177.518 177.518 177.797 -0.279 RESID 92 (L): CA 57.496 57.496 58.117 -0.621 RESID 92 (L): CB 41.170 41.170 41.911 -0.741 RESID 92 (L): H 7.582 7.582 7.786 -0.204 RESID 93 (D): N 118.032 118.032 119.077 -1.045 RESID 93 (D): HA 4.218 4.218 4.385 -0.167 RESID 93 (D): C 179.344 179.344 178.556 0.788 RESID 93 (D): CA 57.955 57.955 57.438 0.517 RESID 93 (D): CB 39.886 39.886 40.053 -0.167 RESID 93 (D): H 8.194 8.194 8.528 -0.334 RESID 94 (G): N 107.012 107.012 108.220 -1.208 RESID 94 (G): C 176.368 176.368 176.782 -0.414 RESID 94 (G): CA 46.398 46.398 47.024 -0.626 RESID 94 (G): H 8.271 8.271 8.259 0.012 RESID 95 (L): N 120.472 120.472 122.209 -1.737 RESID 95 (L): HA 4.252 4.252 4.099 0.153 RESID 95 (L): C 178.285 178.285 177.572 0.713 RESID 95 (L): CA 56.487 56.487 56.842 -0.355 RESID 95 (L): CB 42.729 42.729 42.334 0.395 RESID 95 (L): H 7.475 7.475 7.574 -0.099 RESID 96 (L): N 116.181 116.181 115.564 0.617 RESID 96 (L): HA 4.260 4.260 4.311 -0.051 RESID 96 (L): C 176.186 176.186 176.709 -0.523 RESID 96 (L): CA 54.561 54.561 53.985 0.576 RESID 96 (L): CB 42.271 42.271 41.669 0.602 RESID 96 (L): H 7.394 7.394 7.353 0.041 N HA C CA CB H RESID 6 (I): 1.765 -0.164 -0.282 0.653 -0.359 0.614 RESID 7 (A): -0.359 0.035 0.103 0.025 0.208 0.183 RESID 8 (S): -3.309 0.061 1.134 -0.886 -0.190 -0.048 RESID 9 (M): 2.615 -0.096 2.879 0.403 2.054 0.114 RESID 10 (I): -2.992 0.011 -2.747 1.254 0.914 0.339 RESID 11 (K): -1.044 0.220 -0.109 -2.031 -0.014 -0.711 RESID 12 (G): -1.349 ----- -2.237 1.048 ----- -0.122 RESID 13 (N): -1.220 -0.287 -0.154 -2.000 -0.736 -0.368 RESID 14 (K): 0.916 -0.363 0.196 1.482 -1.863 -0.209 RESID 15 (V): -0.078 0.056 0.114 0.413 -1.003 0.314 RESID 16 (V): 0.560 -0.063 -0.652 0.472 0.212 -0.155 RESID 17 (V): 1.836 -0.032 -0.776 -0.100 0.227 -0.273 RESID 18 (F): 0.827 0.021 0.306 0.721 -2.338 0.055 RESID 19 (S): 4.662 0.646 1.547 0.792 3.735 0.150 RESID 20 (W): 1.910 0.812 2.561 -1.851 1.403 -0.102 RESID 21 (V): 1.446 ----- 0.280 2.521 -0.003 1.620 RESID 22 (T): ----- -0.047 0.801 -0.998 -0.244 ----- RESID 23 (C): 0.985 ----- 0.776 0.918 2.342 -1.574 RESID 24 (P): ----- 0.042 3.977 0.014 0.764 ----- RESID 25 (Y): 10.198 -0.170 0.772 1.602 0.435 2.349 RESID 26 (C): 8.259 -0.119 -0.097 2.350 2.120 1.464 RESID 27 (V): 0.604 -0.028 1.537 -0.245 0.171 0.404 RESID 28 (R): 0.943 0.046 0.385 -0.093 0.844 -0.496 RESID 29 (A): -0.022 -0.022 -0.536 -0.007 0.277 0.324 RESID 30 (E): -1.264 -0.447 -1.231 0.884 -0.086 0.129 RESID 31 (K): -0.603 -0.101 0.696 0.443 -0.054 0.352 RESID 32 (L): -0.355 -0.035 0.597 0.814 0.765 -0.054 RESID 33 (L): -0.023 0.028 0.472 0.030 0.915 -0.876 RESID 34 (H): 1.141 0.234 -0.728 -0.051 0.128 1.158 RESID 35 (A): -3.931 0.063 -0.563 -1.247 -0.542 -0.698 RESID 36 (R): 1.115 -0.134 0.096 0.805 2.971 -0.477 RESID 37 (T): 4.627 0.780 -3.142 -3.130 1.849 0.185 RESID 38 (K): 0.166 0.488 2.515 -0.057 0.628 0.453 RESID 39 (D): 2.344 0.476 -2.181 -0.704 0.047 0.465 RESID 40 (I): -7.447 0.445 -0.449 -1.647 -0.126 -0.400 RESID 41 (T): 2.115 -0.339 -0.607 0.697 1.566 0.065 RESID 42 (V): 0.059 -0.442 -0.068 0.623 -1.223 0.034 RESID 43 (H): -1.211 -0.365 0.457 -0.006 1.760 -0.078 RESID 44 (Y): -0.364 0.402 0.380 -1.096 -0.951 -0.367 RESID 45 (V): -1.887 0.502 -0.501 -1.141 -0.496 0.951 RESID 46 (D): -1.384 -0.056 -0.420 -2.088 -4.221 2.617 RESID 47 (K): 2.969 0.171 -0.004 -1.243 -0.500 -0.236 RESID 48 (M): -0.693 ----- -0.067 0.068 2.113 -0.191 RESID 49 (S): ----- 0.077 0.248 0.801 ----- ----- RESID 50 (E): -0.334 0.449 -1.380 -0.475 -1.096 1.330 RESID 51 (G): 1.362 ----- -0.344 1.720 ----- 0.163 RESID 52 (E): -0.008 0.130 1.291 -0.017 -0.212 0.692 RESID 53 (Q): 3.956 0.030 1.015 0.342 -0.980 0.196 RESID 54 (L): 0.803 0.059 0.311 0.736 -0.443 0.527 RESID 55 (R): -1.230 -0.182 1.261 0.814 -0.486 0.017 RESID 56 (G): 3.730 ----- 0.315 0.303 ----- 0.318 RESID 57 (E): 2.377 -0.054 0.994 0.709 0.557 0.571 RESID 58 (I): 0.646 -0.136 0.548 0.272 0.342 0.640 RESID 59 (Y): 0.755 -0.185 -0.143 0.097 -0.959 -0.197 RESID 60 (Q): 2.244 -0.239 -0.290 0.237 -0.023 0.090 RESID 61 (A): -2.500 0.045 0.964 0.174 0.776 0.466 RESID 62 (Y): -0.053 -0.129 -0.003 0.105 -0.184 0.248 RESID 63 (K): 2.516 0.895 -0.246 -0.054 -0.421 0.352 RESID 64 (H): 3.220 0.249 1.402 0.497 1.106 -0.814 RESID 65 (E): 7.532 -0.166 -1.137 -0.132 0.606 0.250 RESID 66 (T): -5.217 -0.001 1.885 -2.168 0.030 -1.353 RESID 67 (V): -8.406 ----- -0.456 -3.278 -0.517 -0.989 RESID 68 (P): ----- 0.850 0.832 -0.077 2.119 ----- RESID 69 (A): 2.100 0.173 -0.899 -0.116 0.425 0.784 RESID 70 (I): 2.960 -0.088 -1.599 1.772 -0.564 0.724 RESID 71 (F): 2.899 -0.425 0.110 0.002 -1.804 0.026 RESID 72 (I): -2.428 0.082 1.512 0.036 0.168 -0.396 RESID 73 (N): 3.528 0.262 -0.682 0.127 0.771 1.281 RESID 74 (G): 1.062 ----- -1.595 -0.564 ----- 1.033 RESID 75 (N): -0.736 0.070 0.210 -1.201 -0.195 -0.046 RESID 76 (F): 1.262 -0.984 0.907 1.616 -1.238 0.487 RESID 77 (I): -0.618 ----- 1.363 -0.438 -4.470 0.095 RESID 78 (G): ----- ----- -1.284 -0.913 ----- ----- RESID 79 (G): -0.563 ----- 0.959 -1.268 ----- 1.621 RESID 80 (C): -1.655 ----- -0.361 2.326 -1.662 -0.036 RESID 81 (S): ----- -0.333 1.515 0.602 ----- ----- RESID 82 (D): -0.181 0.024 -0.101 -0.371 0.908 -1.172 RESID 83 (L): 1.563 -0.182 -0.237 -0.266 0.155 -0.257 RESID 84 (E): -0.869 -0.085 0.430 0.407 0.219 0.876 RESID 85 (A): 0.241 0.093 0.308 0.202 -0.335 -0.115 RESID 86 (L): 0.057 0.141 1.050 0.103 1.397 -0.128 RESID 87 (D): -0.359 0.094 0.741 -0.686 1.230 0.382 RESID 88 (K): 1.867 -0.114 0.346 0.722 -0.292 0.384 RESID 89 (E): -1.891 -0.002 -0.289 -0.055 0.525 -0.252 RESID 90 (G): 1.316 ----- 0.610 0.052 ----- 0.077 RESID 91 (K): -3.351 0.002 -0.289 -1.047 2.549 0.227 RESID 92 (L): 0.688 -0.105 -0.279 -0.621 -0.741 -0.204 RESID 93 (D): -1.045 -0.167 0.788 0.517 -0.167 -0.334 RESID 94 (G): -1.208 ----- -0.414 -0.626 ----- 0.012 RESID 95 (L): -1.737 0.153 0.713 -0.355 0.395 -0.099 RESID 96 (L): 0.617 -0.051 -0.523 0.576 0.602 0.041 DATA CS_STAT_INFO N RMS: 2.795 ppm Count: 85 Average Difference: -0.440 +/- 2.777 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 94 Average Difference: -0.063 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 1.124 ppm Count: 92 Average Difference: -0.170 +/- 1.117 ppm DATA CS_STAT_INFO CA RMS: 1.110 ppm Count: 92 Average Difference: -0.029 +/- 1.115 ppm DATA CS_STAT_INFO CB RMS: 1.317 ppm Count: 82 Average Difference: -0.127 +/- 1.319 ppm DATA CS_STAT_INFO HN RMS: 0.715 ppm Count: 85 Average Difference: -0.170 +/- 0.699 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 5 (S): HA 4.492 4.492 3.996 0.496 RESID 5 (S): C 176.496 176.496 175.735 0.761 RESID 5 (S): CA 59.422 59.422 60.048 -0.626 RESID 5 (S): CB 64.100 64.100 62.747 1.353 RESID 6 (I): N 120.626 120.626 120.096 0.530 RESID 6 (I): HA 3.811 3.811 4.059 -0.248 RESID 6 (I): C 176.952 176.952 176.756 0.196 RESID 6 (I): CA 64.100 64.100 63.853 0.247 RESID 6 (I): CB 37.410 37.410 37.675 -0.265 RESID 6 (I): H 9.168 9.168 8.331 0.837 RESID 7 (A): N 122.320 122.320 123.265 -0.945 RESID 7 (A): HA 3.894 3.894 3.835 0.059 RESID 7 (A): C 179.837 179.837 179.363 0.474 RESID 7 (A): CA 55.203 55.203 54.780 0.423 RESID 7 (A): CB 18.148 18.148 17.838 0.310 RESID 7 (A): H 7.882 7.882 8.032 -0.150 RESID 8 (S): N 110.329 110.329 114.138 -3.809 RESID 8 (S): HA 4.227 4.227 4.195 0.032 RESID 8 (S): C 177.409 177.409 177.002 0.407 RESID 8 (S): CA 60.156 60.156 61.095 -0.939 RESID 8 (S): CB 62.908 62.908 62.996 -0.088 RESID 8 (S): H 7.647 7.647 7.926 -0.279 RESID 9 (M): N 122.133 122.133 122.248 -0.115 RESID 9 (M): HA 4.127 4.127 4.241 -0.114 RESID 9 (M): C 180.841 180.841 178.056 2.785 RESID 9 (M): CA 59.147 59.147 58.401 0.746 RESID 9 (M): CB 35.025 35.025 32.429 2.596 RESID 9 (M): H 7.787 7.787 7.373 0.414 RESID 10 (I): N 115.009 115.009 118.428 -3.419 RESID 10 (I): HA 3.762 3.762 3.737 0.025 RESID 10 (I): C 174.981 174.981 177.359 -2.378 RESID 10 (I): CA 65.293 65.293 62.581 2.712 RESID 10 (I): CB 37.776 37.776 36.093 1.683 RESID 10 (I): H 8.315 8.315 7.776 0.539 RESID 11 (K): N 117.153 117.153 118.145 -0.992 RESID 11 (K): HA 4.509 4.509 4.334 0.175 RESID 11 (K): C 177.774 177.774 178.289 -0.515 RESID 11 (K): CA 55.479 55.479 57.196 -1.717 RESID 11 (K): CB 32.273 32.273 32.082 0.191 RESID 11 (K): H 6.877 6.877 7.622 -0.745 RESID 12 (G): N 106.134 106.134 107.862 -1.728 RESID 12 (G): C 172.553 172.553 174.610 -2.057 RESID 12 (G): CA 46.306 46.306 45.648 0.658 RESID 12 (G): H 7.757 7.757 8.028 -0.271 RESID 13 (N): N 115.402 115.402 115.186 0.216 RESID 13 (N): HA 4.592 4.592 4.908 -0.316 RESID 13 (N): C 174.068 174.068 174.119 -0.051 RESID 13 (N): CA 50.159 50.159 52.209 -2.050 RESID 13 (N): CB 40.895 40.895 41.643 -0.748 RESID 13 (N): H 7.214 7.214 7.398 -0.184 RESID 14 (K): N 122.033 122.033 120.534 1.499 RESID 14 (K): HA 4.069 4.069 4.122 -0.053 RESID 14 (K): C 176.533 176.533 176.228 0.305 RESID 14 (K): CA 59.973 59.973 58.732 1.241 RESID 14 (K): CB 31.540 31.540 33.469 -1.929 RESID 14 (K): H 8.351 8.351 8.858 -0.507 RESID 15 (V): N 117.450 117.450 116.803 0.647 RESID 15 (V): HA 5.024 5.024 5.183 -0.159 RESID 15 (V): C 174.543 174.543 174.752 -0.209 RESID 15 (V): CA 60.340 60.340 59.744 0.596 RESID 15 (V): CB 32.732 32.732 33.941 -1.209 RESID 15 (V): H 8.021 8.021 8.241 -0.220 RESID 16 (V): N 128.604 128.604 127.153 1.451 RESID 16 (V): HA 4.891 4.891 5.023 -0.132 RESID 16 (V): C 173.922 173.922 174.550 -0.628 RESID 16 (V): CA 61.349 61.349 60.833 0.516 RESID 16 (V): CB 35.208 35.208 35.741 -0.533 RESID 16 (V): H 8.909 8.909 8.959 -0.050 RESID 17 (V): N 126.814 126.814 123.568 3.246 RESID 17 (V): HA 5.015 5.015 5.113 -0.098 RESID 17 (V): C 173.593 173.593 174.099 -0.506 RESID 17 (V): CA 59.881 59.881 60.392 -0.511 RESID 17 (V): CB 35.483 35.483 35.870 -0.387 RESID 17 (V): H 8.359 8.359 8.734 -0.375 RESID 18 (F): N 125.697 125.697 125.238 0.459 RESID 18 (F): HA 5.414 5.414 5.410 0.004 RESID 18 (F): C 175.364 175.364 175.184 0.180 RESID 18 (F): CA 57.129 57.129 56.633 0.497 RESID 18 (F): CB 39.336 39.336 41.468 -2.132 RESID 18 (F): H 9.015 9.015 9.173 -0.158 RESID 19 (S): N 120.570 120.570 117.072 3.498 RESID 19 (S): HA 5.215 5.215 4.987 0.228 RESID 19 (S): C 173.539 173.539 172.921 0.618 RESID 19 (S): CA 57.863 57.863 57.250 0.613 RESID 19 (S): CB 69.512 69.512 66.440 3.072 RESID 19 (S): H 9.137 9.137 8.909 0.228 RESID 20 (W): N 122.520 122.520 121.379 1.141 RESID 20 (W): HA 5.945 5.945 4.982 0.963 RESID 20 (W): C 178.030 178.030 175.347 2.683 RESID 20 (W): CA 54.011 54.011 55.938 -1.927 RESID 20 (W): CB 33.190 33.190 31.947 1.243 RESID 20 (W): H 8.520 8.520 8.744 -0.224 RESID 21 (V): N 124.864 124.864 117.374 7.490 RESID 21 (V): C 177.208 177.208 175.901 1.307 RESID 21 (V): CA 65.384 65.384 62.269 3.115 RESID 21 (V): CB 32.273 32.273 32.599 -0.327 RESID 21 (V): H 9.956 9.956 8.180 1.776 RESID 22 (T): HA 4.542 4.542 4.537 0.005 RESID 22 (T): C 174.269 174.269 173.895 0.374 RESID 22 (T): CA 60.982 60.982 62.241 -1.259 RESID 22 (T): CB 69.237 69.237 69.531 -0.294 RESID 23 (C): N 127.689 127.689 125.791 1.898 RESID 23 (C): C 175.054 175.054 173.768 1.286 RESID 23 (C): CA 56.396 56.396 56.249 0.147 RESID 23 (C): CB 32.273 32.273 30.435 1.838 RESID 23 (C): H 7.013 7.013 8.912 -1.899 RESID 24 (P): HA 4.301 4.301 4.233 0.068 RESID 24 (P): C 180.202 180.202 177.090 3.112 RESID 24 (P): CA 64.467 64.467 64.705 -0.238 RESID 24 (P): CB 32.182 32.182 31.675 0.507 RESID 25 (Y): N 126.810 126.810 117.899 8.911 RESID 25 (Y): HA 4.310 4.310 4.436 -0.126 RESID 25 (Y): C 178.632 178.632 177.684 0.948 RESID 25 (Y): CA 61.715 61.715 59.777 1.938 RESID 25 (Y): CB 37.776 37.776 37.834 -0.058 RESID 25 (Y): H 9.569 9.569 7.764 1.805 RESID 26 (C): N 127.984 127.984 120.710 7.274 RESID 26 (C): HA 4.019 4.019 4.222 -0.203 RESID 26 (C): C 176.642 176.642 176.757 -0.115 RESID 26 (C): CA 64.559 64.559 61.910 2.649 RESID 26 (C): CB 28.238 28.238 26.376 1.862 RESID 26 (C): H 9.239 9.239 8.244 0.995 RESID 27 (V): N 121.054 121.054 120.195 0.859 RESID 27 (V): HA 3.587 3.587 3.603 -0.016 RESID 27 (V): C 178.614 178.614 177.503 1.111 RESID 27 (V): CA 66.760 66.760 66.624 0.136 RESID 27 (V): CB 32.090 32.090 31.806 0.284 RESID 27 (V): H 8.402 8.402 7.562 0.840 RESID 28 (R): N 119.686 119.686 119.071 0.615 RESID 28 (R): HA 3.961 3.961 3.968 -0.007 RESID 28 (R): C 178.742 178.742 178.785 -0.043 RESID 28 (R): CA 59.606 59.606 59.491 0.115 RESID 28 (R): CB 30.622 30.622 29.845 0.777 RESID 28 (R): H 7.655 7.655 8.175 -0.520 RESID 29 (A): N 122.324 122.324 122.755 -0.431 RESID 29 (A): HA 4.011 4.011 4.125 -0.114 RESID 29 (A): C 178.906 178.906 179.598 -0.692 RESID 29 (A): CA 55.112 55.112 55.165 -0.053 RESID 29 (A): CB 18.607 18.607 18.510 0.097 RESID 29 (A): H 8.175 8.175 8.498 -0.323 RESID 30 (E): N 117.151 117.151 118.448 -1.297 RESID 30 (E): HA 3.537 3.537 3.970 -0.433 RESID 30 (E): C 178.030 178.030 179.221 -1.191 RESID 30 (E): CA 60.615 60.615 59.610 1.005 RESID 30 (E): CB 29.522 29.522 29.561 -0.039 RESID 30 (E): H 8.689 8.689 8.581 0.108 RESID 31 (K): N 119.597 119.597 120.337 -0.740 RESID 31 (K): HA 4.036 4.036 4.139 -0.103 RESID 31 (K): C 179.746 179.746 178.882 0.864 RESID 31 (K): CA 59.789 59.789 59.377 0.412 RESID 31 (K): CB 32.548 32.548 32.623 -0.075 RESID 31 (K): H 8.359 8.359 7.693 0.666 RESID 32 (L): N 121.147 121.147 121.496 -0.349 RESID 32 (L): HA 4.052 4.052 4.072 -0.020 RESID 32 (L): C 179.198 179.198 178.959 0.239 RESID 32 (L): CA 58.505 58.505 57.764 0.741 RESID 32 (L): CB 42.179 42.179 41.332 0.847 RESID 32 (L): H 7.610 7.610 7.705 -0.095 RESID 33 (L): N 118.120 118.120 118.380 -0.260 RESID 33 (L): HA 3.762 3.762 3.735 0.027 RESID 33 (L): C 179.234 179.234 178.936 0.298 RESID 33 (L): CA 58.414 58.414 58.440 -0.026 RESID 33 (L): CB 42.454 42.454 41.346 1.108 RESID 33 (L): H 7.904 7.904 8.595 -0.691 RESID 34 (H): N 117.939 117.939 117.259 0.680 RESID 34 (H): HA 4.633 4.633 4.386 0.247 RESID 34 (H): C 176.879 176.879 178.044 -1.165 RESID 34 (H): CA 59.422 59.422 59.544 -0.122 RESID 34 (H): CB 30.072 30.072 29.748 0.324 RESID 34 (H): H 8.876 8.876 7.720 1.156 RESID 35 (A): N 118.133 118.133 122.689 -4.556 RESID 35 (A): HA 4.285 4.285 4.196 0.089 RESID 35 (A): C 178.395 178.395 179.011 -0.616 RESID 35 (A): CA 53.185 53.185 54.576 -1.391 RESID 35 (A): CB 18.515 18.515 18.736 -0.221 RESID 35 (A): H 7.229 7.229 8.169 -0.940 RESID 36 (R): N 115.692 115.692 115.642 0.050 RESID 36 (R): HA 4.442 4.442 4.593 -0.151 RESID 36 (R): C 175.693 175.693 175.232 0.461 RESID 36 (R): CA 54.745 54.745 54.076 0.669 RESID 36 (R): CB 32.548 32.548 29.884 2.664 RESID 36 (R): H 7.647 7.647 7.995 -0.348 RESID 37 (T): N 114.964 114.964 110.717 4.247 RESID 37 (T): HA 4.651 4.651 3.836 0.815 RESID 37 (T): C 170.636 170.636 173.762 -3.126 RESID 37 (T): CA 60.523 60.523 63.855 -3.332 RESID 37 (T): CB 68.870 68.870 66.560 2.310 RESID 37 (T): H 8.087 8.087 7.734 0.353 RESID 38 (K): N 121.835 121.835 121.620 0.215 RESID 38 (K): HA 4.667 4.667 4.142 0.525 RESID 38 (K): C 178.139 178.139 175.821 2.318 RESID 38 (K): CA 55.295 55.295 55.479 -0.184 RESID 38 (K): CB 32.732 32.732 32.184 0.548 RESID 38 (K): H 8.299 8.299 8.012 0.287 RESID 39 (D): N 128.517 128.517 126.215 2.302 RESID 39 (D): HA 4.883 4.883 4.422 0.461 RESID 39 (D): C 172.754 172.754 174.983 -2.229 RESID 39 (D): CA 54.103 54.103 54.739 -0.636 RESID 39 (D): CB 40.987 40.987 40.870 0.117 RESID 39 (D): H 8.823 8.823 8.436 0.387 RESID 40 (I): N 116.959 116.959 124.500 -7.541 RESID 40 (I): HA 5.273 5.273 5.005 0.268 RESID 40 (I): C 174.470 174.470 174.719 -0.249 RESID 40 (I): CA 57.038 57.038 58.743 -1.705 RESID 40 (I): CB 41.720 41.720 41.975 -0.255 RESID 40 (I): H 7.273 7.273 7.743 -0.470 RESID 41 (T): N 125.545 125.545 123.747 1.798 RESID 41 (T): HA 4.260 4.260 4.710 -0.450 RESID 41 (T): C 171.476 171.476 172.308 -0.832 RESID 41 (T): CA 61.807 61.807 61.073 0.734 RESID 41 (T): CB 72.172 72.172 70.654 1.518 RESID 41 (T): H 8.564 8.564 8.498 0.066 RESID 42 (V): N 126.913 126.913 127.213 -0.300 RESID 42 (V): HA 4.243 4.243 4.809 -0.566 RESID 42 (V): C 174.086 174.086 174.057 0.029 RESID 42 (V): CA 60.248 60.248 59.059 1.189 RESID 42 (V): CB 32.824 32.824 34.020 -1.196 RESID 42 (V): H 8.271 8.271 8.260 0.011 RESID 43 (H): N 127.392 127.392 128.105 -0.713 RESID 43 (H): HA 4.567 4.567 4.801 -0.234 RESID 43 (H): C 174.543 174.543 173.270 1.273 RESID 43 (H): CA 54.103 54.103 54.157 -0.054 RESID 43 (H): CB 31.815 31.815 32.299 -0.484 RESID 43 (H): H 8.829 8.829 8.732 0.097 RESID 44 (Y): N 126.221 126.221 128.074 -1.853 RESID 44 (Y): HA 5.206 5.206 4.947 0.259 RESID 44 (Y): C 177.865 177.865 176.464 1.401 RESID 44 (Y): CA 57.313 57.313 55.936 1.377 RESID 44 (Y): CB 35.850 35.850 37.149 -1.299 RESID 44 (Y): H 8.938 8.938 8.944 -0.006 RESID 45 (V): N 120.086 120.086 120.263 -0.177 RESID 45 (V): HA 4.351 4.351 3.979 0.372 RESID 45 (V): C 176.952 176.952 176.728 0.224 RESID 45 (V): CA 63.917 63.917 63.066 0.851 RESID 45 (V): CB 31.264 31.264 31.218 0.046 RESID 45 (V): H 9.037 9.037 8.148 0.889 RESID 46 (D): N 118.427 118.427 121.135 -2.708 RESID 46 (D): HA 4.409 4.409 3.794 0.615 RESID 46 (D): C 176.989 176.989 177.112 -0.123 RESID 46 (D): CA 54.745 54.745 56.072 -1.327 RESID 46 (D): CB 36.859 36.859 40.722 -3.863 RESID 46 (D): H 10.711 10.711 7.927 2.784 RESID 47 (K): N 119.396 119.396 117.474 1.922 RESID 47 (K): HA 4.542 4.542 4.124 0.418 RESID 47 (K): C 176.350 176.350 176.270 0.080 RESID 47 (K): CA 55.020 55.020 57.283 -2.263 RESID 47 (K): CB 32.640 32.640 33.020 -0.380 RESID 47 (K): H 7.801 7.801 7.928 -0.127 RESID 48 (M): N 118.957 118.957 115.821 3.136 RESID 48 (M): C 177.500 177.500 175.821 1.679 RESID 48 (M): CA 54.928 54.928 53.714 1.214 RESID 48 (M): CB 36.492 36.492 34.346 2.146 RESID 48 (M): H 7.331 7.331 7.395 -0.064 RESID 49 (S): HA 4.260 4.260 4.151 0.109 RESID 49 (S): C 176.898 176.898 176.399 0.499 RESID 49 (S): CA 61.899 61.899 60.680 1.219 RESID 50 (E): N 121.350 121.350 122.047 -0.697 RESID 50 (E): HA 4.750 4.750 4.223 0.527 RESID 50 (E): C 176.971 176.971 178.639 -1.668 RESID 50 (E): CA 56.487 56.487 57.376 -0.889 RESID 50 (E): CB 28.238 28.238 29.504 -1.266 RESID 50 (E): H 10.024 10.024 8.662 1.362 RESID 51 (G): N 109.546 109.546 108.033 1.513 RESID 51 (G): C 175.602 175.602 175.872 -0.270 RESID 51 (G): CA 48.875 48.875 47.148 1.727 RESID 51 (G): H 8.124 8.124 7.919 0.205 RESID 52 (E): N 120.614 120.614 121.460 -0.846 RESID 52 (E): HA 4.202 4.202 4.017 0.185 RESID 52 (E): C 180.056 180.056 179.216 0.840 RESID 52 (E): CA 59.422 59.422 59.503 -0.081 RESID 52 (E): CB 28.971 28.971 29.441 -0.470 RESID 52 (E): H 8.821 8.821 7.834 0.987 RESID 53 (Q): N 123.591 123.591 118.878 4.713 RESID 53 (Q): HA 4.144 4.144 4.134 0.010 RESID 53 (Q): C 179.600 179.600 178.718 0.882 RESID 53 (Q): CA 59.056 59.056 58.574 0.482 RESID 53 (Q): CB 27.687 27.687 28.803 -1.116 RESID 53 (Q): H 8.117 8.117 8.210 -0.093 RESID 54 (L): N 120.960 120.960 119.819 1.141 RESID 54 (L): HA 4.011 4.011 4.109 -0.098 RESID 54 (L): C 179.417 179.417 179.037 0.380 RESID 54 (L): CA 57.863 57.863 56.921 0.942 RESID 54 (L): CB 40.436 40.436 40.630 -0.194 RESID 54 (L): H 8.249 8.249 7.664 0.585 RESID 55 (R): N 118.038 118.038 119.227 -1.189 RESID 55 (R): HA 3.795 3.795 3.944 -0.149 RESID 55 (R): C 180.439 180.439 178.955 1.484 RESID 55 (R): CA 60.615 60.615 59.917 0.698 RESID 55 (R): CB 29.522 29.522 29.894 -0.372 RESID 55 (R): H 8.402 8.402 8.586 -0.184 RESID 56 (G): N 110.675 110.675 107.087 3.588 RESID 56 (G): C 176.350 176.350 176.139 0.211 RESID 56 (G): CA 47.224 47.224 47.052 0.172 RESID 56 (G): H 8.376 8.376 8.347 0.029 RESID 57 (E): N 124.469 124.469 122.159 2.310 RESID 57 (E): HA 4.077 4.077 4.026 0.051 RESID 57 (E): C 180.184 180.184 179.259 0.925 RESID 57 (E): CA 59.606 59.606 58.974 0.631 RESID 57 (E): CB 29.980 29.980 29.118 0.862 RESID 57 (E): H 8.146 8.146 7.686 0.460 RESID 58 (I): N 121.352 121.352 120.279 1.073 RESID 58 (I): HA 3.687 3.687 3.845 -0.158 RESID 58 (I): C 178.030 178.030 177.748 0.282 RESID 58 (I): CA 65.568 65.568 65.335 0.233 RESID 58 (I): CB 38.327 38.327 37.931 0.396 RESID 58 (I): H 8.201 8.201 7.475 0.726 RESID 59 (Y): N 121.934 121.934 120.811 1.123 RESID 59 (Y): HA 4.135 4.135 4.307 -0.172 RESID 59 (Y): C 178.322 178.322 178.324 -0.002 RESID 59 (Y): CA 61.991 61.991 61.436 0.555 RESID 59 (Y): CB 37.960 37.960 38.709 -0.749 RESID 59 (Y): H 8.256 8.256 8.334 -0.078 RESID 60 (Q): N 119.694 119.694 118.471 1.223 RESID 60 (Q): HA 3.679 3.679 4.073 -0.394 RESID 60 (Q): C 177.336 177.336 177.687 -0.351 RESID 60 (Q): CA 58.780 58.780 58.573 0.207 RESID 60 (Q): CB 28.513 28.513 28.275 0.238 RESID 60 (Q): H 8.512 8.512 8.320 0.192 RESID 61 (A): N 117.444 117.444 120.076 -2.632 RESID 61 (A): HA 3.969 3.969 3.988 -0.019 RESID 61 (A): C 179.180 179.180 177.403 1.777 RESID 61 (A): CA 53.736 53.736 53.378 0.358 RESID 61 (A): CB 19.157 19.157 18.705 0.452 RESID 61 (A): H 7.749 7.749 7.682 0.067 RESID 62 (Y): N 113.265 113.265 114.840 -1.575 RESID 62 (Y): HA 4.525 4.525 4.468 0.057 RESID 62 (Y): C 175.036 175.036 175.203 -0.167 RESID 62 (Y): CA 57.313 57.313 57.199 0.114 RESID 62 (Y): CB 38.969 38.969 38.972 -0.003 RESID 62 (Y): H 7.801 7.801 7.936 -0.135 RESID 63 (K): N 117.584 117.584 117.356 0.228 RESID 63 (K): HA 3.504 3.504 3.494 0.010 RESID 63 (K): C 173.812 173.812 173.902 -0.090 RESID 63 (K): CA 56.671 56.671 57.292 -0.621 RESID 63 (K): CB 28.513 28.513 29.489 -0.976 RESID 63 (K): H 8.098 8.098 7.865 0.233 RESID 64 (H): N 118.618 118.618 113.854 4.764 RESID 64 (H): HA 4.957 4.957 4.308 0.649 RESID 64 (H): C 175.985 175.985 174.002 1.983 RESID 64 (H): CA 55.754 55.754 54.722 1.032 RESID 64 (H): CB 34.933 34.933 32.556 2.377 RESID 64 (H): H 6.524 6.524 6.823 -0.299 RESID 65 (E): N 126.723 126.723 121.714 5.009 RESID 65 (E): HA 4.393 4.393 4.501 -0.108 RESID 65 (E): C 175.346 175.346 176.420 -1.074 RESID 65 (E): CA 56.946 56.946 56.598 0.348 RESID 65 (E): CB 32.273 32.273 31.363 0.910 RESID 65 (E): H 9.188 9.188 7.967 1.221 RESID 66 (T): N 108.043 108.043 108.230 -0.187 RESID 66 (T): HA 4.393 4.393 4.617 -0.224 RESID 66 (T): C 174.579 174.579 173.899 0.680 RESID 66 (T): CA 59.698 59.698 60.720 -1.022 RESID 66 (T): CB 71.071 71.071 70.925 0.146 RESID 66 (T): H 6.296 6.296 7.813 -1.517 RESID 67 (V): N 112.473 112.473 114.367 -1.894 RESID 67 (V): C 173.027 173.027 174.482 -1.455 RESID 67 (V): CA 58.047 58.047 61.590 -3.543 RESID 67 (V): CB 32.182 32.182 31.581 0.601 RESID 67 (V): H 7.688 7.688 8.486 -0.798 RESID 68 (P): HA 5.430 5.430 4.471 0.959 RESID 68 (P): C 176.405 176.405 175.492 0.913 RESID 68 (P): CA 61.807 61.807 63.074 -1.266 RESID 68 (P): CB 34.841 34.841 32.323 2.518 RESID 69 (A): N 124.309 124.309 120.989 3.320 RESID 69 (A): HA 4.808 4.808 4.714 0.094 RESID 69 (A): C 175.273 175.273 176.466 -1.193 RESID 69 (A): CA 51.351 51.351 51.347 0.004 RESID 69 (A): CB 21.725 21.725 20.825 0.900 RESID 69 (A): H 8.952 8.952 7.945 1.007 RESID 70 (I): N 124.569 124.569 121.763 2.806 RESID 70 (I): HA 4.550 4.550 4.913 -0.363 RESID 70 (I): C 172.553 172.553 174.029 -1.476 RESID 70 (I): CA 62.082 62.082 60.194 1.888 RESID 70 (I): CB 40.069 40.069 41.597 -1.528 RESID 70 (I): H 8.447 8.447 7.995 0.452 RESID 71 (F): N 127.490 127.490 123.721 3.769 RESID 71 (F): HA 5.223 5.223 5.541 -0.318 RESID 71 (F): C 174.798 174.798 174.816 -0.018 RESID 71 (F): CA 56.121 56.121 56.202 -0.081 RESID 71 (F): CB 42.087 42.087 43.713 -1.626 RESID 71 (F): H 9.219 9.219 9.206 0.013 RESID 72 (I): N 118.614 118.614 121.641 -3.027 RESID 72 (I): HA 5.107 5.107 5.044 0.063 RESID 72 (I): C 177.518 177.518 176.042 1.476 RESID 72 (I): CA 60.523 60.523 60.470 0.053 RESID 72 (I): CB 40.987 40.987 41.093 -0.106 RESID 72 (I): H 8.715 8.715 9.077 -0.362 RESID 73 (N): N 129.431 129.431 126.647 2.784 RESID 73 (N): HA 4.667 4.667 4.396 0.271 RESID 73 (N): C 175.273 175.273 175.814 -0.541 RESID 73 (N): CA 54.561 54.561 54.522 0.039 RESID 73 (N): CB 37.318 37.318 36.851 0.467 RESID 73 (N): H 10.691 10.691 9.463 1.228 RESID 74 (G): N 104.235 104.235 102.749 1.486 RESID 74 (G): C 172.754 172.754 173.824 -1.070 RESID 74 (G): CA 45.022 45.022 45.623 -0.601 RESID 74 (G): H 9.529 9.529 8.981 0.548 RESID 75 (N): N 119.009 119.009 119.853 -0.844 RESID 75 (N): HA 5.098 5.098 5.107 -0.009 RESID 75 (N): C 174.269 174.269 174.422 -0.153 RESID 75 (N): CA 51.626 51.626 52.364 -0.738 RESID 75 (N): CB 39.978 39.978 39.882 0.096 RESID 75 (N): H 8.116 8.116 8.027 0.089 RESID 76 (F): N 124.901 124.901 124.608 0.293 RESID 76 (F): HA 3.654 3.654 4.474 -0.820 RESID 76 (F): C 175.273 175.273 175.012 0.261 RESID 76 (F): CA 57.863 57.863 57.371 0.492 RESID 76 (F): CB 38.877 38.877 39.718 -0.841 RESID 76 (F): H 9.004 9.004 8.643 0.361 RESID 77 (I): N 126.459 126.459 126.088 0.371 RESID 77 (I): C 174.506 174.506 173.063 1.443 RESID 77 (I): CA 58.505 58.505 59.666 -1.161 RESID 77 (I): CB 37.410 37.410 41.878 -4.468 RESID 77 (I): H 8.161 8.161 8.036 0.125 RESID 78 (G): C 172.005 172.005 173.353 -1.348 RESID 78 (G): CA 43.555 43.555 43.928 -0.373 RESID 79 (G): N 109.745 109.745 112.145 -2.400 RESID 79 (G): C 174.981 174.981 173.885 1.096 RESID 79 (G): CA 43.463 43.463 44.843 -1.380 RESID 79 (G): H 9.114 9.114 8.002 1.112 RESID 80 (C): N 120.764 120.764 123.219 -2.455 RESID 80 (C): C 176.533 176.533 175.914 0.619 RESID 80 (C): CA 63.825 63.825 61.124 2.701 RESID 80 (C): CB 26.770 26.770 26.597 0.173 RESID 80 (C): H 8.571 8.571 8.949 -0.378 RESID 81 (S): HA 3.903 3.903 4.095 -0.192 RESID 81 (S): C 177.318 177.318 175.541 1.777 RESID 81 (S): CA 61.440 61.440 61.378 0.062 RESID 82 (D): N 122.226 122.226 121.545 0.681 RESID 82 (D): HA 4.351 4.351 4.336 0.015 RESID 82 (D): C 177.993 177.993 178.359 -0.366 RESID 82 (D): CA 57.129 57.129 57.076 0.053 RESID 82 (D): CB 41.537 41.537 40.587 0.950 RESID 82 (D): H 7.060 7.060 8.119 -1.059 RESID 83 (L): N 121.542 121.542 120.906 0.636 RESID 83 (L): HA 3.787 3.787 3.965 -0.178 RESID 83 (L): C 177.957 177.957 178.382 -0.425 RESID 83 (L): CA 57.863 57.863 57.909 -0.046 RESID 83 (L): CB 42.087 42.087 42.006 0.081 RESID 83 (L): H 7.793 7.793 7.896 -0.103 RESID 84 (E): N 117.702 117.702 118.619 -0.917 RESID 84 (E): HA 3.820 3.820 3.913 -0.093 RESID 84 (E): C 179.161 179.161 178.925 0.236 RESID 84 (E): CA 59.698 59.698 59.361 0.337 RESID 84 (E): CB 29.522 29.522 29.308 0.214 RESID 84 (E): H 8.432 8.432 8.347 0.085 RESID 85 (A): N 122.903 122.903 123.008 -0.105 RESID 85 (A): HA 4.177 4.177 4.112 0.065 RESID 85 (A): C 179.892 179.892 179.433 0.459 RESID 85 (A): CA 55.295 55.295 55.077 0.218 RESID 85 (A): CB 17.781 17.781 18.215 -0.433 RESID 85 (A): H 7.890 7.890 8.100 -0.210 RESID 86 (L): N 118.087 118.087 119.765 -1.678 RESID 86 (L): HA 4.019 4.019 3.906 0.113 RESID 86 (L): C 179.764 179.764 178.790 0.974 RESID 86 (L): CA 57.680 57.680 57.559 0.122 RESID 86 (L): CB 42.821 42.821 41.381 1.440 RESID 86 (L): H 7.567 7.567 7.971 -0.404 RESID 87 (D): N 119.239 119.239 119.829 -0.590 RESID 87 (D): HA 4.501 4.501 4.359 0.142 RESID 87 (D): C 179.563 179.563 179.144 0.419 RESID 87 (D): CA 56.854 56.854 57.132 -0.278 RESID 87 (D): CB 41.996 41.996 40.826 1.170 RESID 87 (D): H 7.985 7.985 8.005 -0.020 RESID 88 (K): N 121.741 121.741 119.703 2.038 RESID 88 (K): HA 4.036 4.036 4.132 -0.096 RESID 88 (K): C 178.778 178.778 178.778 0.000 RESID 88 (K): CA 59.147 59.147 58.321 0.826 RESID 88 (K): CB 32.182 32.182 32.499 -0.317 RESID 88 (K): H 8.461 8.461 7.590 0.871 RESID 89 (E): N 115.496 115.496 116.250 -0.754 RESID 89 (E): HA 4.310 4.310 4.320 -0.010 RESID 89 (E): C 176.806 176.806 176.711 0.095 RESID 89 (E): CA 56.212 56.212 56.219 -0.007 RESID 89 (E): CB 30.347 30.347 29.584 0.763 RESID 89 (E): H 7.838 7.838 8.161 -0.323 RESID 90 (G): N 108.622 108.622 107.513 1.109 RESID 90 (G): C 175.985 175.985 175.345 0.640 RESID 90 (G): CA 46.215 46.215 46.198 0.017 RESID 90 (G): H 7.992 7.992 7.744 0.248 RESID 91 (K): N 117.355 117.355 119.564 -2.209 RESID 91 (K): HA 4.326 4.326 4.292 0.034 RESID 91 (K): C 177.518 177.518 176.972 0.546 RESID 91 (K): CA 56.487 56.487 57.644 -1.157 RESID 91 (K): CB 35.117 35.117 32.824 2.293 RESID 91 (K): H 8.047 8.047 7.742 0.305 RESID 92 (L): N 121.641 121.641 120.199 1.442 RESID 92 (L): HA 3.953 3.953 4.193 -0.240 RESID 92 (L): C 177.518 177.518 177.891 -0.373 RESID 92 (L): CA 57.496 57.496 57.221 0.275 RESID 92 (L): CB 41.170 41.170 42.080 -0.910 RESID 92 (L): H 7.582 7.582 7.533 0.049 RESID 93 (D): N 118.032 118.032 119.818 -1.786 RESID 93 (D): HA 4.218 4.218 4.400 -0.182 RESID 93 (D): C 179.344 179.344 178.350 0.994 RESID 93 (D): CA 57.955 57.955 58.469 -0.514 RESID 93 (D): CB 39.886 39.886 40.251 -0.365 RESID 93 (D): H 8.194 8.194 8.536 -0.342 RESID 94 (G): N 107.012 107.012 107.864 -0.852 RESID 94 (G): C 176.368 176.368 175.596 0.772 RESID 94 (G): CA 46.398 46.398 46.405 -0.007 RESID 94 (G): H 8.271 8.271 7.728 0.543 RESID 95 (L): N 120.472 120.472 121.596 -1.124 RESID 95 (L): HA 4.252 4.252 4.050 0.202 RESID 95 (L): C 178.285 178.285 177.717 0.568 RESID 95 (L): CA 56.487 56.487 56.584 -0.097 RESID 95 (L): CB 42.729 42.729 41.989 0.740 RESID 95 (L): H 7.475 7.475 7.627 -0.152 RESID 96 (L): N 116.181 116.181 116.554 -0.373 RESID 96 (L): HA 4.260 4.260 4.052 0.208 RESID 96 (L): C 176.186 176.186 177.194 -1.008 RESID 96 (L): CA 54.561 54.561 55.062 -0.501 RESID 96 (L): CB 42.271 42.271 41.012 1.259 RESID 96 (L): H 7.394 7.394 7.486 -0.092 N HA C CA CB H RESID 6 (I): 0.530 -0.248 0.196 0.247 -0.265 0.837 RESID 7 (A): -0.945 0.059 0.474 0.423 0.310 -0.150 RESID 8 (S): -3.809 0.032 0.407 -0.939 -0.088 -0.279 RESID 9 (M): -0.115 -0.114 2.785 0.746 2.596 0.414 RESID 10 (I): -3.419 0.025 -2.378 2.712 1.683 0.539 RESID 11 (K): -0.992 0.175 -0.515 -1.717 0.191 -0.745 RESID 12 (G): -1.728 ----- -2.057 0.658 ----- -0.271 RESID 13 (N): 0.216 -0.316 -0.051 -2.050 -0.748 -0.184 RESID 14 (K): 1.499 -0.053 0.305 1.241 -1.929 -0.507 RESID 15 (V): 0.647 -0.159 -0.209 0.596 -1.209 -0.220 RESID 16 (V): 1.451 -0.132 -0.628 0.516 -0.533 -0.050 RESID 17 (V): 3.246 -0.098 -0.506 -0.511 -0.387 -0.375 RESID 18 (F): 0.459 0.004 0.180 0.497 -2.132 -0.158 RESID 19 (S): 3.498 0.228 0.618 0.613 3.072 0.228 RESID 20 (W): 1.141 0.963 2.683 -1.927 1.243 -0.224 RESID 21 (V): 7.490 ----- 1.307 3.115 -0.327 1.776 RESID 22 (T): ----- 0.005 0.374 -1.259 -0.294 ----- RESID 23 (C): 1.898 ----- 1.286 0.147 1.838 -1.899 RESID 24 (P): ----- 0.068 3.112 -0.238 0.507 ----- RESID 25 (Y): 8.911 -0.126 0.948 1.938 -0.058 1.805 RESID 26 (C): 7.274 -0.203 -0.115 2.649 1.862 0.995 RESID 27 (V): 0.859 -0.016 1.111 0.136 0.284 0.840 RESID 28 (R): 0.615 -0.007 -0.043 0.115 0.777 -0.520 RESID 29 (A): -0.431 -0.114 -0.692 -0.053 0.097 -0.323 RESID 30 (E): -1.297 -0.433 -1.191 1.005 -0.039 0.108 RESID 31 (K): -0.740 -0.103 0.864 0.412 -0.075 0.666 RESID 32 (L): -0.349 -0.020 0.239 0.741 0.847 -0.095 RESID 33 (L): -0.260 0.027 0.298 -0.026 1.108 -0.691 RESID 34 (H): 0.680 0.247 -1.165 -0.122 0.324 1.156 RESID 35 (A): -4.556 0.089 -0.616 -1.391 -0.221 -0.940 RESID 36 (R): 0.050 -0.151 0.461 0.669 2.664 -0.348 RESID 37 (T): 4.247 0.815 -3.126 -3.332 2.310 0.353 RESID 38 (K): 0.215 0.525 2.318 -0.184 0.548 0.287 RESID 39 (D): 2.302 0.461 -2.229 -0.636 0.117 0.387 RESID 40 (I): -7.541 0.268 -0.249 -1.705 -0.255 -0.470 RESID 41 (T): 1.798 -0.450 -0.832 0.734 1.518 0.066 RESID 42 (V): -0.300 -0.566 0.029 1.189 -1.196 0.011 RESID 43 (H): -0.713 -0.234 1.273 -0.054 -0.484 0.097 RESID 44 (Y): -1.853 0.259 1.401 1.377 -1.299 -0.006 RESID 45 (V): -0.177 0.372 0.224 0.851 0.046 0.889 RESID 46 (D): -2.708 0.615 -0.123 -1.327 -3.863 2.784 RESID 47 (K): 1.922 0.418 0.080 -2.263 -0.380 -0.127 RESID 48 (M): 3.136 ----- 1.679 1.214 2.146 -0.064 RESID 49 (S): ----- 0.109 0.499 1.219 ----- ----- RESID 50 (E): -0.697 0.527 -1.668 -0.889 -1.266 1.362 RESID 51 (G): 1.513 ----- -0.270 1.727 ----- 0.205 RESID 52 (E): -0.846 0.185 0.840 -0.081 -0.470 0.987 RESID 53 (Q): 4.713 0.010 0.882 0.482 -1.116 -0.093 RESID 54 (L): 1.141 -0.098 0.380 0.942 -0.194 0.585 RESID 55 (R): -1.189 -0.149 1.484 0.698 -0.372 -0.184 RESID 56 (G): 3.588 ----- 0.211 0.172 ----- 0.029 RESID 57 (E): 2.310 0.051 0.925 0.631 0.862 0.460 RESID 58 (I): 1.073 -0.158 0.282 0.233 0.396 0.726 RESID 59 (Y): 1.123 -0.172 -0.002 0.555 -0.749 -0.078 RESID 60 (Q): 1.223 -0.394 -0.351 0.207 0.238 0.192 RESID 61 (A): -2.632 -0.019 1.777 0.358 0.452 0.067 RESID 62 (Y): -1.575 0.057 -0.167 0.114 -0.003 -0.135 RESID 63 (K): 0.228 0.010 -0.090 -0.621 -0.976 0.233 RESID 64 (H): 4.764 0.649 1.983 1.032 2.377 -0.299 RESID 65 (E): 5.009 -0.108 -1.074 0.348 0.910 1.221 RESID 66 (T): -0.187 -0.224 0.680 -1.022 0.146 -1.517 RESID 67 (V): -1.894 ----- -1.455 -3.543 0.601 -0.798 RESID 68 (P): ----- 0.959 0.913 -1.266 2.518 ----- RESID 69 (A): 3.320 0.094 -1.193 0.004 0.900 1.007 RESID 70 (I): 2.806 -0.363 -1.476 1.888 -1.528 0.452 RESID 71 (F): 3.769 -0.318 -0.018 -0.081 -1.626 0.013 RESID 72 (I): -3.027 0.063 1.476 0.053 -0.106 -0.362 RESID 73 (N): 2.784 0.271 -0.541 0.039 0.467 1.228 RESID 74 (G): 1.486 ----- -1.070 -0.601 ----- 0.548 RESID 75 (N): -0.844 -0.009 -0.153 -0.738 0.096 0.089 RESID 76 (F): 0.293 -0.820 0.261 0.492 -0.841 0.361 RESID 77 (I): 0.371 ----- 1.443 -1.161 -4.468 0.125 RESID 78 (G): ----- ----- -1.348 -0.373 ----- ----- RESID 79 (G): -2.400 ----- 1.096 -1.380 ----- 1.112 RESID 80 (C): -2.455 ----- 0.619 2.701 0.173 -0.378 RESID 81 (S): ----- -0.192 1.777 0.062 ----- ----- RESID 82 (D): 0.681 0.015 -0.366 0.053 0.950 -1.059 RESID 83 (L): 0.636 -0.178 -0.425 -0.046 0.081 -0.103 RESID 84 (E): -0.917 -0.093 0.236 0.337 0.214 0.085 RESID 85 (A): -0.105 0.065 0.459 0.218 -0.433 -0.210 RESID 86 (L): -1.678 0.113 0.974 0.122 1.440 -0.404 RESID 87 (D): -0.590 0.142 0.419 -0.278 1.170 -0.020 RESID 88 (K): 2.038 -0.096 0.000 0.826 -0.317 0.871 RESID 89 (E): -0.754 -0.010 0.095 -0.007 0.763 -0.323 RESID 90 (G): 1.109 ----- 0.640 0.017 ----- 0.248 RESID 91 (K): -2.209 0.034 0.546 -1.157 2.293 0.305 RESID 92 (L): 1.442 -0.240 -0.373 0.275 -0.910 0.049 RESID 93 (D): -1.786 -0.182 0.994 -0.514 -0.365 -0.342 RESID 94 (G): -0.852 ----- 0.772 -0.007 ----- 0.543 RESID 95 (L): -1.124 0.202 0.568 -0.097 0.740 -0.152 RESID 96 (L): -0.373 0.208 -1.008 -0.501 1.259 -0.092 DATA CS_STAT_INFO N RMS: 2.624 ppm Count: 85 Average Difference: -0.487 +/- 2.594 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 94 Average Difference: -0.066 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 1.122 ppm Count: 92 Average Difference: -0.205 +/- 1.110 ppm DATA CS_STAT_INFO CA RMS: 1.144 ppm Count: 92 Average Difference: -0.061 +/- 1.148 ppm DATA CS_STAT_INFO CB RMS: 1.311 ppm Count: 82 Average Difference: -0.183 +/- 1.307 ppm DATA CS_STAT_INFO HN RMS: 0.713 ppm Count: 85 Average Difference: -0.143 +/- 0.702 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 5 (S): HA 4.492 4.492 3.992 0.500 RESID 5 (S): C 176.496 176.496 176.124 0.372 RESID 5 (S): CA 59.422 59.422 60.930 -1.508 RESID 5 (S): CB 64.100 64.100 61.960 2.140 RESID 6 (I): N 120.626 120.626 120.046 0.580 RESID 6 (I): HA 3.811 3.811 4.048 -0.237 RESID 6 (I): C 176.952 176.952 177.482 -0.530 RESID 6 (I): CA 64.100 64.100 63.213 0.887 RESID 6 (I): CB 37.410 37.410 37.573 -0.163 RESID 6 (I): H 9.168 9.168 8.029 1.139 RESID 7 (A): N 122.320 122.320 123.378 -1.058 RESID 7 (A): HA 3.894 3.894 3.861 0.033 RESID 7 (A): C 179.837 179.837 179.176 0.661 RESID 7 (A): CA 55.203 55.203 54.990 0.213 RESID 7 (A): CB 18.148 18.148 17.922 0.226 RESID 7 (A): H 7.882 7.882 7.896 -0.014 RESID 8 (S): N 110.329 110.329 113.518 -3.189 RESID 8 (S): HA 4.227 4.227 4.204 0.023 RESID 8 (S): C 177.409 177.409 176.960 0.449 RESID 8 (S): CA 60.156 60.156 60.558 -0.402 RESID 8 (S): CB 62.908 62.908 63.131 -0.223 RESID 8 (S): H 7.647 7.647 7.665 -0.018 RESID 9 (M): N 122.133 122.133 121.913 0.220 RESID 9 (M): HA 4.127 4.127 4.102 0.025 RESID 9 (M): C 180.841 180.841 178.453 2.388 RESID 9 (M): CA 59.147 59.147 58.764 0.383 RESID 9 (M): CB 35.025 35.025 32.497 2.528 RESID 9 (M): H 7.787 7.787 7.883 -0.096 RESID 10 (I): N 115.009 115.009 116.626 -1.617 RESID 10 (I): HA 3.762 3.762 3.779 -0.017 RESID 10 (I): C 174.981 174.981 177.121 -2.140 RESID 10 (I): CA 65.293 65.293 62.574 2.719 RESID 10 (I): CB 37.776 37.776 35.977 1.800 RESID 10 (I): H 8.315 8.315 7.618 0.697 RESID 11 (K): N 117.153 117.153 117.569 -0.416 RESID 11 (K): HA 4.509 4.509 4.304 0.205 RESID 11 (K): C 177.774 177.774 178.131 -0.357 RESID 11 (K): CA 55.479 55.479 57.232 -1.753 RESID 11 (K): CB 32.273 32.273 32.498 -0.225 RESID 11 (K): H 6.877 6.877 7.358 -0.481 RESID 12 (G): N 106.134 106.134 107.691 -1.557 RESID 12 (G): C 172.553 172.553 174.235 -1.682 RESID 12 (G): CA 46.306 46.306 45.211 1.095 RESID 12 (G): H 7.757 7.757 7.913 -0.156 RESID 13 (N): N 115.402 115.402 116.163 -0.761 RESID 13 (N): HA 4.592 4.592 4.884 -0.292 RESID 13 (N): C 174.068 174.068 174.284 -0.216 RESID 13 (N): CA 50.159 50.159 52.197 -2.038 RESID 13 (N): CB 40.895 40.895 41.699 -0.804 RESID 13 (N): H 7.214 7.214 7.355 -0.141 RESID 14 (K): N 122.033 122.033 120.861 1.172 RESID 14 (K): HA 4.069 4.069 4.422 -0.353 RESID 14 (K): C 176.533 176.533 176.242 0.291 RESID 14 (K): CA 59.973 59.973 58.490 1.483 RESID 14 (K): CB 31.540 31.540 33.450 -1.910 RESID 14 (K): H 8.351 8.351 8.245 0.106 RESID 15 (V): N 117.450 117.450 116.324 1.126 RESID 15 (V): HA 5.024 5.024 5.134 -0.110 RESID 15 (V): C 174.543 174.543 174.771 -0.228 RESID 15 (V): CA 60.340 60.340 60.159 0.181 RESID 15 (V): CB 32.732 32.732 34.118 -1.387 RESID 15 (V): H 8.021 8.021 8.144 -0.123 RESID 16 (V): N 128.604 128.604 126.873 1.731 RESID 16 (V): HA 4.891 4.891 5.008 -0.117 RESID 16 (V): C 173.922 173.922 174.398 -0.476 RESID 16 (V): CA 61.349 61.349 60.721 0.628 RESID 16 (V): CB 35.208 35.208 35.099 0.109 RESID 16 (V): H 8.909 8.909 9.173 -0.264 RESID 17 (V): N 126.814 126.814 125.154 1.660 RESID 17 (V): HA 5.015 5.015 5.072 -0.057 RESID 17 (V): C 173.593 173.593 174.402 -0.809 RESID 17 (V): CA 59.881 59.881 60.311 -0.430 RESID 17 (V): CB 35.483 35.483 36.289 -0.806 RESID 17 (V): H 8.359 8.359 8.863 -0.504 RESID 18 (F): N 125.697 125.697 124.686 1.011 RESID 18 (F): HA 5.414 5.414 5.308 0.106 RESID 18 (F): C 175.364 175.364 175.398 -0.034 RESID 18 (F): CA 57.129 57.129 56.680 0.449 RESID 18 (F): CB 39.336 39.336 41.322 -1.986 RESID 18 (F): H 9.015 9.015 8.704 0.311 RESID 19 (S): N 120.570 120.570 116.674 3.896 RESID 19 (S): HA 5.215 5.215 5.080 0.135 RESID 19 (S): C 173.539 173.539 173.430 0.109 RESID 19 (S): CA 57.863 57.863 57.268 0.595 RESID 19 (S): CB 69.512 69.512 66.843 2.669 RESID 19 (S): H 9.137 9.137 9.150 -0.013 RESID 20 (W): N 122.520 122.520 122.506 0.014 RESID 20 (W): HA 5.945 5.945 5.013 0.932 RESID 20 (W): C 178.030 178.030 175.583 2.447 RESID 20 (W): CA 54.011 54.011 56.498 -2.487 RESID 20 (W): CB 33.190 33.190 31.791 1.399 RESID 20 (W): H 8.520 8.520 8.385 0.135 RESID 21 (V): N 124.864 124.864 121.783 3.081 RESID 21 (V): C 177.208 177.208 175.869 1.339 RESID 21 (V): CA 65.384 65.384 61.774 3.610 RESID 21 (V): CB 32.273 32.273 31.765 0.508 RESID 21 (V): H 9.956 9.956 8.039 1.917 RESID 22 (T): HA 4.542 4.542 4.619 -0.077 RESID 22 (T): C 174.269 174.269 173.450 0.819 RESID 22 (T): CA 60.982 60.982 61.132 -0.150 RESID 22 (T): CB 69.237 69.237 70.337 -1.100 RESID 23 (C): N 127.689 127.689 125.504 2.185 RESID 23 (C): C 175.054 175.054 173.658 1.396 RESID 23 (C): CA 56.396 56.396 56.831 -0.435 RESID 23 (C): CB 32.273 32.273 30.380 1.893 RESID 23 (C): H 7.013 7.013 8.781 -1.768 RESID 24 (P): HA 4.301 4.301 4.233 0.068 RESID 24 (P): C 180.202 180.202 177.118 3.084 RESID 24 (P): CA 64.467 64.467 64.623 -0.156 RESID 24 (P): CB 32.182 32.182 31.811 0.371 RESID 25 (Y): N 126.810 126.810 116.026 10.784 RESID 25 (Y): HA 4.310 4.310 4.480 -0.170 RESID 25 (Y): C 178.632 178.632 178.321 0.311 RESID 25 (Y): CA 61.715 61.715 59.039 2.676 RESID 25 (Y): CB 37.776 37.776 38.003 -0.227 RESID 25 (Y): H 9.569 9.569 7.998 1.571 RESID 26 (C): N 127.984 127.984 118.615 9.369 RESID 26 (C): HA 4.019 4.019 4.189 -0.170 RESID 26 (C): C 176.642 176.642 177.068 -0.426 RESID 26 (C): CA 64.559 64.559 63.875 0.684 RESID 26 (C): CB 28.238 28.238 26.775 1.463 RESID 26 (C): H 9.239 9.239 8.048 1.191 RESID 27 (V): N 121.054 121.054 120.672 0.382 RESID 27 (V): HA 3.587 3.587 3.579 0.008 RESID 27 (V): C 178.614 178.614 176.993 1.621 RESID 27 (V): CA 66.760 66.760 67.159 -0.399 RESID 27 (V): CB 32.090 32.090 31.860 0.230 RESID 27 (V): H 8.402 8.402 7.722 0.680 RESID 28 (R): N 119.686 119.686 118.678 1.008 RESID 28 (R): HA 3.961 3.961 3.956 0.005 RESID 28 (R): C 178.742 178.742 178.512 0.230 RESID 28 (R): CA 59.606 59.606 59.586 0.020 RESID 28 (R): CB 30.622 30.622 29.815 0.807 RESID 28 (R): H 7.655 7.655 8.249 -0.594 RESID 29 (A): N 122.324 122.324 122.599 -0.275 RESID 29 (A): HA 4.011 4.011 4.102 -0.091 RESID 29 (A): C 178.906 178.906 179.329 -0.423 RESID 29 (A): CA 55.112 55.112 54.921 0.191 RESID 29 (A): CB 18.607 18.607 18.497 0.110 RESID 29 (A): H 8.175 8.175 7.648 0.527 RESID 30 (E): N 117.151 117.151 118.537 -1.386 RESID 30 (E): HA 3.537 3.537 3.963 -0.426 RESID 30 (E): C 178.030 178.030 179.282 -1.252 RESID 30 (E): CA 60.615 60.615 59.567 1.048 RESID 30 (E): CB 29.522 29.522 29.521 0.000 RESID 30 (E): H 8.689 8.689 8.512 0.177 RESID 31 (K): N 119.597 119.597 119.797 -0.200 RESID 31 (K): HA 4.036 4.036 4.128 -0.092 RESID 31 (K): C 179.746 179.746 178.793 0.953 RESID 31 (K): CA 59.789 59.789 59.174 0.615 RESID 31 (K): CB 32.548 32.548 32.679 -0.131 RESID 31 (K): H 8.359 8.359 8.283 0.076 RESID 32 (L): N 121.147 121.147 121.291 -0.144 RESID 32 (L): HA 4.052 4.052 4.101 -0.049 RESID 32 (L): C 179.198 179.198 178.979 0.219 RESID 32 (L): CA 58.505 58.505 57.675 0.831 RESID 32 (L): CB 42.179 42.179 41.265 0.914 RESID 32 (L): H 7.610 7.610 7.489 0.121 RESID 33 (L): N 118.120 118.120 118.601 -0.481 RESID 33 (L): HA 3.762 3.762 3.783 -0.021 RESID 33 (L): C 179.234 179.234 178.850 0.384 RESID 33 (L): CA 58.414 58.414 58.460 -0.046 RESID 33 (L): CB 42.454 42.454 41.401 1.053 RESID 33 (L): H 7.904 7.904 8.544 -0.640 RESID 34 (H): N 117.939 117.939 117.378 0.561 RESID 34 (H): HA 4.633 4.633 4.359 0.275 RESID 34 (H): C 176.879 176.879 178.030 -1.151 RESID 34 (H): CA 59.422 59.422 59.547 -0.125 RESID 34 (H): CB 30.072 30.072 29.905 0.167 RESID 34 (H): H 8.876 8.876 7.766 1.110 RESID 35 (A): N 118.133 118.133 123.044 -4.911 RESID 35 (A): HA 4.285 4.285 4.201 0.084 RESID 35 (A): C 178.395 178.395 179.028 -0.633 RESID 35 (A): CA 53.185 53.185 54.645 -1.460 RESID 35 (A): CB 18.515 18.515 18.748 -0.233 RESID 35 (A): H 7.229 7.229 8.073 -0.844 RESID 36 (R): N 115.692 115.692 116.605 -0.913 RESID 36 (R): HA 4.442 4.442 4.533 -0.091 RESID 36 (R): C 175.693 175.693 175.059 0.634 RESID 36 (R): CA 54.745 54.745 54.295 0.450 RESID 36 (R): CB 32.548 32.548 29.618 2.930 RESID 36 (R): H 7.647 7.647 8.000 -0.353 RESID 37 (T): N 114.964 114.964 110.122 4.842 RESID 37 (T): HA 4.651 4.651 3.789 0.862 RESID 37 (T): C 170.636 170.636 173.584 -2.948 RESID 37 (T): CA 60.523 60.523 63.288 -2.765 RESID 37 (T): CB 68.870 68.870 67.111 1.759 RESID 37 (T): H 8.087 8.087 7.637 0.450 RESID 38 (K): N 121.835 121.835 121.616 0.219 RESID 38 (K): HA 4.667 4.667 4.199 0.468 RESID 38 (K): C 178.139 178.139 175.976 2.163 RESID 38 (K): CA 55.295 55.295 54.855 0.440 RESID 38 (K): CB 32.732 32.732 32.008 0.724 RESID 38 (K): H 8.299 8.299 7.900 0.399 RESID 39 (D): N 128.517 128.517 125.713 2.804 RESID 39 (D): HA 4.883 4.883 4.400 0.483 RESID 39 (D): C 172.754 172.754 174.838 -2.084 RESID 39 (D): CA 54.103 54.103 54.905 -0.802 RESID 39 (D): CB 40.987 40.987 40.830 0.157 RESID 39 (D): H 8.823 8.823 8.547 0.276 RESID 40 (I): N 116.959 116.959 125.228 -8.269 RESID 40 (I): HA 5.273 5.273 4.850 0.423 RESID 40 (I): C 174.470 174.470 174.556 -0.086 RESID 40 (I): CA 57.038 57.038 59.175 -2.137 RESID 40 (I): CB 41.720 41.720 41.551 0.169 RESID 40 (I): H 7.273 7.273 7.658 -0.385 RESID 41 (T): N 125.545 125.545 124.222 1.323 RESID 41 (T): HA 4.260 4.260 4.750 -0.490 RESID 41 (T): C 171.476 171.476 172.339 -0.863 RESID 41 (T): CA 61.807 61.807 61.246 0.561 RESID 41 (T): CB 72.172 72.172 70.998 1.174 RESID 41 (T): H 8.564 8.564 8.669 -0.105 RESID 42 (V): N 126.913 126.913 125.882 1.031 RESID 42 (V): HA 4.243 4.243 4.758 -0.515 RESID 42 (V): C 174.086 174.086 174.043 0.043 RESID 42 (V): CA 60.248 60.248 58.928 1.321 RESID 42 (V): CB 32.824 32.824 33.902 -1.078 RESID 42 (V): H 8.271 8.271 8.481 -0.210 RESID 43 (H): N 127.392 127.392 128.303 -0.911 RESID 43 (H): HA 4.567 4.567 4.730 -0.163 RESID 43 (H): C 174.543 174.543 173.373 1.170 RESID 43 (H): CA 54.103 54.103 53.924 0.179 RESID 43 (H): CB 31.815 31.815 32.154 -0.339 RESID 43 (H): H 8.829 8.829 8.832 -0.003 RESID 44 (Y): N 126.221 126.221 128.034 -1.813 RESID 44 (Y): HA 5.206 5.206 4.939 0.267 RESID 44 (Y): C 177.865 177.865 176.477 1.388 RESID 44 (Y): CA 57.313 57.313 55.796 1.517 RESID 44 (Y): CB 35.850 35.850 36.338 -0.488 RESID 44 (Y): H 8.938 8.938 8.953 -0.015 RESID 45 (V): N 120.086 120.086 120.975 -0.889 RESID 45 (V): HA 4.351 4.351 3.528 0.823 RESID 45 (V): C 176.952 176.952 177.281 -0.329 RESID 45 (V): CA 63.917 63.917 64.938 -1.021 RESID 45 (V): CB 31.264 31.264 31.657 -0.393 RESID 45 (V): H 9.037 9.037 7.820 1.217 RESID 46 (D): N 118.427 118.427 120.184 -1.757 RESID 46 (D): HA 4.409 4.409 4.297 0.112 RESID 46 (D): C 176.989 176.989 177.547 -0.558 RESID 46 (D): CA 54.745 54.745 56.264 -1.519 RESID 46 (D): CB 36.859 36.859 40.441 -3.582 RESID 46 (D): H 10.711 10.711 8.339 2.372 RESID 47 (K): N 119.396 119.396 116.763 2.633 RESID 47 (K): HA 4.542 4.542 4.213 0.329 RESID 47 (K): C 176.350 176.350 176.729 -0.379 RESID 47 (K): CA 55.020 55.020 57.190 -2.170 RESID 47 (K): CB 32.640 32.640 33.163 -0.522 RESID 47 (K): H 7.801 7.801 7.973 -0.172 RESID 48 (M): N 118.957 118.957 116.511 2.446 RESID 48 (M): C 177.500 177.500 176.872 0.628 RESID 48 (M): CA 54.928 54.928 55.051 -0.123 RESID 48 (M): CB 36.492 36.492 35.867 0.625 RESID 48 (M): H 7.331 7.331 7.493 -0.162 RESID 49 (S): HA 4.260 4.260 4.158 0.102 RESID 49 (S): C 176.898 176.898 176.384 0.514 RESID 49 (S): CA 61.899 61.899 61.630 0.269 RESID 50 (E): N 121.350 121.350 121.847 -0.497 RESID 50 (E): HA 4.750 4.750 4.212 0.538 RESID 50 (E): C 176.971 176.971 178.854 -1.883 RESID 50 (E): CA 56.487 56.487 58.171 -1.684 RESID 50 (E): CB 28.238 28.238 29.200 -0.962 RESID 50 (E): H 10.024 10.024 8.709 1.315 RESID 51 (G): N 109.546 109.546 108.093 1.453 RESID 51 (G): C 175.602 175.602 175.565 0.037 RESID 51 (G): CA 48.875 48.875 47.021 1.854 RESID 51 (G): H 8.124 8.124 8.220 -0.096 RESID 52 (E): N 120.614 120.614 121.454 -0.840 RESID 52 (E): HA 4.202 4.202 4.009 0.193 RESID 52 (E): C 180.056 180.056 178.515 1.541 RESID 52 (E): CA 59.422 59.422 59.202 0.220 RESID 52 (E): CB 28.971 28.971 29.606 -0.635 RESID 52 (E): H 8.821 8.821 7.790 1.031 RESID 53 (Q): N 123.591 123.591 119.935 3.656 RESID 53 (Q): HA 4.144 4.144 4.161 -0.017 RESID 53 (Q): C 179.600 179.600 178.331 1.269 RESID 53 (Q): CA 59.056 59.056 58.281 0.775 RESID 53 (Q): CB 27.687 27.687 28.234 -0.547 RESID 53 (Q): H 8.117 8.117 7.974 0.143 RESID 54 (L): N 120.960 120.960 119.820 1.140 RESID 54 (L): HA 4.011 4.011 4.017 -0.006 RESID 54 (L): C 179.417 179.417 179.284 0.133 RESID 54 (L): CA 57.863 57.863 57.232 0.631 RESID 54 (L): CB 40.436 40.436 40.688 -0.252 RESID 54 (L): H 8.249 8.249 7.897 0.352 RESID 55 (R): N 118.038 118.038 119.248 -1.210 RESID 55 (R): HA 3.795 3.795 3.957 -0.162 RESID 55 (R): C 180.439 180.439 179.058 1.381 RESID 55 (R): CA 60.615 60.615 59.772 0.844 RESID 55 (R): CB 29.522 29.522 29.952 -0.430 RESID 55 (R): H 8.402 8.402 8.487 -0.085 RESID 56 (G): N 110.675 110.675 107.740 2.935 RESID 56 (G): C 176.350 176.350 176.284 0.066 RESID 56 (G): CA 47.224 47.224 47.132 0.092 RESID 56 (G): H 8.376 8.376 8.181 0.195 RESID 57 (E): N 124.469 124.469 121.357 3.112 RESID 57 (E): HA 4.077 4.077 4.018 0.059 RESID 57 (E): C 180.184 180.184 179.370 0.814 RESID 57 (E): CA 59.606 59.606 58.739 0.867 RESID 57 (E): CB 29.980 29.980 28.981 0.999 RESID 57 (E): H 8.146 8.146 8.379 -0.233 RESID 58 (I): N 121.352 121.352 120.178 1.174 RESID 58 (I): HA 3.687 3.687 3.862 -0.175 RESID 58 (I): C 178.030 178.030 177.794 0.236 RESID 58 (I): CA 65.568 65.568 64.897 0.671 RESID 58 (I): CB 38.327 38.327 37.797 0.529 RESID 58 (I): H 8.201 8.201 7.217 0.984 RESID 59 (Y): N 121.934 121.934 121.177 0.757 RESID 59 (Y): HA 4.135 4.135 4.354 -0.219 RESID 59 (Y): C 178.322 178.322 178.447 -0.125 RESID 59 (Y): CA 61.991 61.991 61.766 0.225 RESID 59 (Y): CB 37.960 37.960 38.773 -0.813 RESID 59 (Y): H 8.256 8.256 8.432 -0.176 RESID 60 (Q): N 119.694 119.694 117.762 1.932 RESID 60 (Q): HA 3.679 3.679 4.063 -0.384 RESID 60 (Q): C 177.336 177.336 177.482 -0.146 RESID 60 (Q): CA 58.780 58.780 58.589 0.191 RESID 60 (Q): CB 28.513 28.513 28.243 0.270 RESID 60 (Q): H 8.512 8.512 8.578 -0.066 RESID 61 (A): N 117.444 117.444 120.542 -3.098 RESID 61 (A): HA 3.969 3.969 4.016 -0.047 RESID 61 (A): C 179.180 179.180 178.039 1.141 RESID 61 (A): CA 53.736 53.736 53.662 0.074 RESID 61 (A): CB 19.157 19.157 19.005 0.152 RESID 61 (A): H 7.749 7.749 7.629 0.120 RESID 62 (Y): N 113.265 113.265 115.163 -1.898 RESID 62 (Y): HA 4.525 4.525 4.513 0.012 RESID 62 (Y): C 175.036 175.036 175.036 0.000 RESID 62 (Y): CA 57.313 57.313 57.541 -0.228 RESID 62 (Y): CB 38.969 38.969 39.350 -0.381 RESID 62 (Y): H 7.801 7.801 8.203 -0.402 RESID 63 (K): N 117.584 117.584 115.930 1.654 RESID 63 (K): HA 3.504 3.504 2.990 0.514 RESID 63 (K): C 173.812 173.812 173.580 0.232 RESID 63 (K): CA 56.671 56.671 57.003 -0.332 RESID 63 (K): CB 28.513 28.513 29.023 -0.510 RESID 63 (K): H 8.098 8.098 7.806 0.292 RESID 64 (H): N 118.618 118.618 114.533 4.085 RESID 64 (H): HA 4.957 4.957 4.706 0.251 RESID 64 (H): C 175.985 175.985 174.425 1.560 RESID 64 (H): CA 55.754 55.754 55.108 0.646 RESID 64 (H): CB 34.933 34.933 33.642 1.291 RESID 64 (H): H 6.524 6.524 7.184 -0.660 RESID 65 (E): N 126.723 126.723 118.748 7.975 RESID 65 (E): HA 4.393 4.393 4.561 -0.168 RESID 65 (E): C 175.346 175.346 175.970 -0.624 RESID 65 (E): CA 56.946 56.946 56.755 0.191 RESID 65 (E): CB 32.273 32.273 31.274 0.998 RESID 65 (E): H 9.188 9.188 8.668 0.520 RESID 66 (T): N 108.043 108.043 113.131 -5.088 RESID 66 (T): HA 4.393 4.393 4.714 -0.321 RESID 66 (T): C 174.579 174.579 173.230 1.349 RESID 66 (T): CA 59.698 59.698 62.348 -2.650 RESID 66 (T): CB 71.071 71.071 71.621 -0.550 RESID 66 (T): H 6.296 6.296 7.693 -1.397 RESID 67 (V): N 112.473 112.473 118.152 -5.679 RESID 67 (V): C 173.027 173.027 174.477 -1.450 RESID 67 (V): CA 58.047 58.047 62.171 -4.124 RESID 67 (V): CB 32.182 32.182 31.565 0.617 RESID 67 (V): H 7.688 7.688 8.613 -0.925 RESID 68 (P): HA 5.430 5.430 4.439 0.991 RESID 68 (P): C 176.405 176.405 175.418 0.987 RESID 68 (P): CA 61.807 61.807 62.787 -0.980 RESID 68 (P): CB 34.841 34.841 32.286 2.555 RESID 69 (A): N 124.309 124.309 120.844 3.465 RESID 69 (A): HA 4.808 4.808 4.626 0.182 RESID 69 (A): C 175.273 175.273 176.344 -1.071 RESID 69 (A): CA 51.351 51.351 51.386 -0.035 RESID 69 (A): CB 21.725 21.725 20.504 1.221 RESID 69 (A): H 8.952 8.952 7.862 1.090 RESID 70 (I): N 124.569 124.569 122.296 2.273 RESID 70 (I): HA 4.550 4.550 4.832 -0.282 RESID 70 (I): C 172.553 172.553 174.204 -1.651 RESID 70 (I): CA 62.082 62.082 60.263 1.819 RESID 70 (I): CB 40.069 40.069 41.047 -0.978 RESID 70 (I): H 8.447 8.447 7.956 0.491 RESID 71 (F): N 127.490 127.490 124.484 3.006 RESID 71 (F): HA 5.223 5.223 5.560 -0.337 RESID 71 (F): C 174.798 174.798 174.812 -0.014 RESID 71 (F): CA 56.121 56.121 56.233 -0.112 RESID 71 (F): CB 42.087 42.087 43.146 -1.059 RESID 71 (F): H 9.219 9.219 9.250 -0.031 RESID 72 (I): N 118.614 118.614 122.486 -3.872 RESID 72 (I): HA 5.107 5.107 4.940 0.167 RESID 72 (I): C 177.518 177.518 176.100 1.418 RESID 72 (I): CA 60.523 60.523 60.504 0.019 RESID 72 (I): CB 40.987 40.987 40.128 0.859 RESID 72 (I): H 8.715 8.715 9.099 -0.384 RESID 73 (N): N 129.431 129.431 127.238 2.193 RESID 73 (N): HA 4.667 4.667 4.391 0.276 RESID 73 (N): C 175.273 175.273 175.912 -0.639 RESID 73 (N): CA 54.561 54.561 54.480 0.081 RESID 73 (N): CB 37.318 37.318 36.873 0.445 RESID 73 (N): H 10.691 10.691 9.563 1.128 RESID 74 (G): N 104.235 104.235 103.115 1.120 RESID 74 (G): C 172.754 172.754 174.337 -1.583 RESID 74 (G): CA 45.022 45.022 45.550 -0.528 RESID 74 (G): H 9.529 9.529 8.947 0.582 RESID 75 (N): N 119.009 119.009 120.654 -1.645 RESID 75 (N): HA 5.098 5.098 4.879 0.219 RESID 75 (N): C 174.269 174.269 174.120 0.149 RESID 75 (N): CA 51.626 51.626 53.308 -1.682 RESID 75 (N): CB 39.978 39.978 39.389 0.589 RESID 75 (N): H 8.116 8.116 8.103 0.013 RESID 76 (F): N 124.901 124.901 126.156 -1.255 RESID 76 (F): HA 3.654 3.654 5.043 -1.389 RESID 76 (F): C 175.273 175.273 174.790 0.483 RESID 76 (F): CA 57.863 57.863 56.137 1.726 RESID 76 (F): CB 38.877 38.877 40.542 -1.665 RESID 76 (F): H 9.004 9.004 8.623 0.381 RESID 77 (I): N 126.459 126.459 123.717 2.742 RESID 77 (I): C 174.506 174.506 172.549 1.957 RESID 77 (I): CA 58.505 58.505 58.243 0.262 RESID 77 (I): CB 37.410 37.410 41.481 -4.071 RESID 77 (I): H 8.161 8.161 8.169 -0.008 RESID 78 (G): C 172.005 172.005 173.461 -1.456 RESID 78 (G): CA 43.555 43.555 43.848 -0.293 RESID 79 (G): N 109.745 109.745 113.003 -3.258 RESID 79 (G): C 174.981 174.981 174.868 0.113 RESID 79 (G): CA 43.463 43.463 44.314 -0.851 RESID 79 (G): H 9.114 9.114 7.578 1.536 RESID 80 (C): N 120.764 120.764 120.949 -0.185 RESID 80 (C): C 176.533 176.533 176.440 0.093 RESID 80 (C): CA 63.825 63.825 62.772 1.053 RESID 80 (C): CB 26.770 26.770 26.936 -0.166 RESID 80 (C): H 8.571 8.571 8.724 -0.153 RESID 81 (S): HA 3.903 3.903 4.129 -0.226 RESID 81 (S): C 177.318 177.318 175.625 1.693 RESID 81 (S): CA 61.440 61.440 62.444 -1.004 RESID 82 (D): N 122.226 122.226 122.284 -0.058 RESID 82 (D): HA 4.351 4.351 4.391 -0.040 RESID 82 (D): C 177.993 177.993 177.997 -0.004 RESID 82 (D): CA 57.129 57.129 56.537 0.592 RESID 82 (D): CB 41.537 41.537 40.587 0.950 RESID 82 (D): H 7.060 7.060 7.910 -0.850 RESID 83 (L): N 121.542 121.542 120.601 0.941 RESID 83 (L): HA 3.787 3.787 3.985 -0.198 RESID 83 (L): C 177.957 177.957 178.348 -0.391 RESID 83 (L): CA 57.863 57.863 57.925 -0.062 RESID 83 (L): CB 42.087 42.087 41.993 0.094 RESID 83 (L): H 7.793 7.793 7.628 0.165 RESID 84 (E): N 117.702 117.702 118.610 -0.908 RESID 84 (E): HA 3.820 3.820 3.908 -0.088 RESID 84 (E): C 179.161 179.161 178.804 0.357 RESID 84 (E): CA 59.698 59.698 59.202 0.496 RESID 84 (E): CB 29.522 29.522 29.316 0.206 RESID 84 (E): H 8.432 8.432 7.806 0.626 RESID 85 (A): N 122.903 122.903 122.137 0.766 RESID 85 (A): HA 4.177 4.177 4.009 0.168 RESID 85 (A): C 179.892 179.892 179.132 0.760 RESID 85 (A): CA 55.295 55.295 55.203 0.092 RESID 85 (A): CB 17.781 17.781 18.314 -0.533 RESID 85 (A): H 7.890 7.890 8.142 -0.252 RESID 86 (L): N 118.087 118.087 117.781 0.306 RESID 86 (L): HA 4.019 4.019 3.882 0.137 RESID 86 (L): C 179.764 179.764 178.830 0.934 RESID 86 (L): CA 57.680 57.680 57.379 0.301 RESID 86 (L): CB 42.821 42.821 41.261 1.560 RESID 86 (L): H 7.567 7.567 7.631 -0.064 RESID 87 (D): N 119.239 119.239 119.536 -0.297 RESID 87 (D): HA 4.501 4.501 4.445 0.056 RESID 87 (D): C 179.563 179.563 178.974 0.589 RESID 87 (D): CA 56.854 56.854 56.982 -0.128 RESID 87 (D): CB 41.996 41.996 40.784 1.212 RESID 87 (D): H 7.985 7.985 7.595 0.390 RESID 88 (K): N 121.741 121.741 119.850 1.891 RESID 88 (K): HA 4.036 4.036 4.129 -0.093 RESID 88 (K): C 178.778 178.778 178.551 0.227 RESID 88 (K): CA 59.147 59.147 58.402 0.745 RESID 88 (K): CB 32.182 32.182 32.546 -0.364 RESID 88 (K): H 8.461 8.461 7.928 0.533 RESID 89 (E): N 115.496 115.496 116.877 -1.381 RESID 89 (E): HA 4.310 4.310 4.384 -0.074 RESID 89 (E): C 176.806 176.806 177.041 -0.235 RESID 89 (E): CA 56.212 56.212 55.880 0.332 RESID 89 (E): CB 30.347 30.347 29.417 0.930 RESID 89 (E): H 7.838 7.838 8.000 -0.162 RESID 90 (G): N 108.622 108.622 108.041 0.581 RESID 90 (G): C 175.985 175.985 175.380 0.605 RESID 90 (G): CA 46.215 46.215 46.139 0.076 RESID 90 (G): H 7.992 7.992 7.818 0.174 RESID 91 (K): N 117.355 117.355 120.205 -2.850 RESID 91 (K): HA 4.326 4.326 4.393 -0.067 RESID 91 (K): C 177.518 177.518 177.433 0.085 RESID 91 (K): CA 56.487 56.487 56.799 -0.312 RESID 91 (K): CB 35.117 35.117 32.647 2.470 RESID 91 (K): H 8.047 8.047 7.684 0.363 RESID 92 (L): N 121.641 121.641 120.984 0.657 RESID 92 (L): HA 3.953 3.953 4.098 -0.145 RESID 92 (L): C 177.518 177.518 177.907 -0.389 RESID 92 (L): CA 57.496 57.496 57.670 -0.174 RESID 92 (L): CB 41.170 41.170 41.905 -0.735 RESID 92 (L): H 7.582 7.582 7.650 -0.068 RESID 93 (D): N 118.032 118.032 120.050 -2.018 RESID 93 (D): HA 4.218 4.218 4.370 -0.152 RESID 93 (D): C 179.344 179.344 178.732 0.612 RESID 93 (D): CA 57.955 57.955 58.141 -0.186 RESID 93 (D): CB 39.886 39.886 40.022 -0.136 RESID 93 (D): H 8.194 8.194 8.546 -0.352 RESID 94 (G): N 107.012 107.012 107.803 -0.791 RESID 94 (G): C 176.368 176.368 176.413 -0.045 RESID 94 (G): CA 46.398 46.398 46.715 -0.317 RESID 94 (G): H 8.271 8.271 7.684 0.587 RESID 95 (L): N 120.472 120.472 121.478 -1.006 RESID 95 (L): HA 4.252 4.252 4.166 0.086 RESID 95 (L): C 178.285 178.285 177.289 0.996 RESID 95 (L): CA 56.487 56.487 56.345 0.142 RESID 95 (L): CB 42.729 42.729 42.182 0.547 RESID 95 (L): H 7.475 7.475 7.635 -0.160 RESID 96 (L): N 116.181 116.181 116.097 0.084 RESID 96 (L): HA 4.260 4.260 4.258 0.002 RESID 96 (L): C 176.186 176.186 176.936 -0.750 RESID 96 (L): CA 54.561 54.561 54.496 0.065 RESID 96 (L): CB 42.271 42.271 41.294 0.977 RESID 96 (L): H 7.394 7.394 7.345 0.049 N HA C CA CB H RESID 6 (I): 0.580 -0.237 -0.530 0.887 -0.163 1.139 RESID 7 (A): -1.058 0.033 0.661 0.213 0.226 -0.014 RESID 8 (S): -3.189 0.023 0.449 -0.402 -0.223 -0.018 RESID 9 (M): 0.220 0.025 2.388 0.383 2.528 -0.096 RESID 10 (I): -1.617 -0.017 -2.140 2.719 1.800 0.697 RESID 11 (K): -0.416 0.205 -0.357 -1.753 -0.225 -0.481 RESID 12 (G): -1.557 ----- -1.682 1.095 ----- -0.156 RESID 13 (N): -0.761 -0.292 -0.216 -2.038 -0.804 -0.141 RESID 14 (K): 1.172 -0.353 0.291 1.483 -1.910 0.106 RESID 15 (V): 1.126 -0.110 -0.228 0.181 -1.387 -0.123 RESID 16 (V): 1.731 -0.117 -0.476 0.628 0.109 -0.264 RESID 17 (V): 1.660 -0.057 -0.809 -0.430 -0.806 -0.504 RESID 18 (F): 1.011 0.106 -0.034 0.449 -1.986 0.311 RESID 19 (S): 3.896 0.135 0.109 0.595 2.669 -0.013 RESID 20 (W): 0.014 0.932 2.447 -2.487 1.399 0.135 RESID 21 (V): 3.081 ----- 1.339 3.610 0.508 1.917 RESID 22 (T): ----- -0.077 0.819 -0.150 -1.100 ----- RESID 23 (C): 2.185 ----- 1.396 -0.435 1.893 -1.768 RESID 24 (P): ----- 0.068 3.084 -0.156 0.371 ----- RESID 25 (Y): 10.784 -0.170 0.311 2.676 -0.227 1.571 RESID 26 (C): 9.369 -0.170 -0.426 0.684 1.463 1.191 RESID 27 (V): 0.382 0.008 1.621 -0.399 0.230 0.680 RESID 28 (R): 1.008 0.005 0.230 0.020 0.807 -0.594 RESID 29 (A): -0.275 -0.091 -0.423 0.191 0.110 0.527 RESID 30 (E): -1.386 -0.426 -1.252 1.048 0.000 0.177 RESID 31 (K): -0.200 -0.092 0.953 0.615 -0.131 0.076 RESID 32 (L): -0.144 -0.049 0.219 0.831 0.914 0.121 RESID 33 (L): -0.481 -0.021 0.384 -0.046 1.053 -0.640 RESID 34 (H): 0.561 0.275 -1.151 -0.125 0.167 1.110 RESID 35 (A): -4.911 0.084 -0.633 -1.460 -0.233 -0.844 RESID 36 (R): -0.913 -0.091 0.634 0.450 2.930 -0.353 RESID 37 (T): 4.842 0.862 -2.948 -2.765 1.759 0.450 RESID 38 (K): 0.219 0.468 2.163 0.440 0.724 0.399 RESID 39 (D): 2.804 0.483 -2.084 -0.802 0.157 0.276 RESID 40 (I): -8.269 0.423 -0.086 -2.137 0.169 -0.385 RESID 41 (T): 1.323 -0.490 -0.863 0.561 1.174 -0.105 RESID 42 (V): 1.031 -0.515 0.043 1.321 -1.078 -0.210 RESID 43 (H): -0.911 -0.163 1.170 0.179 -0.339 -0.003 RESID 44 (Y): -1.813 0.267 1.388 1.517 -0.488 -0.015 RESID 45 (V): -0.889 0.823 -0.329 -1.021 -0.393 1.217 RESID 46 (D): -1.757 0.112 -0.558 -1.519 -3.582 2.372 RESID 47 (K): 2.633 0.329 -0.379 -2.170 -0.522 -0.172 RESID 48 (M): 2.446 ----- 0.628 -0.123 0.625 -0.162 RESID 49 (S): ----- 0.102 0.514 0.269 ----- ----- RESID 50 (E): -0.497 0.538 -1.883 -1.684 -0.962 1.315 RESID 51 (G): 1.453 ----- 0.037 1.854 ----- -0.096 RESID 52 (E): -0.840 0.193 1.541 0.220 -0.635 1.031 RESID 53 (Q): 3.656 -0.017 1.269 0.775 -0.547 0.143 RESID 54 (L): 1.140 -0.006 0.133 0.631 -0.252 0.352 RESID 55 (R): -1.210 -0.162 1.381 0.844 -0.430 -0.085 RESID 56 (G): 2.935 ----- 0.066 0.092 ----- 0.195 RESID 57 (E): 3.112 0.059 0.814 0.867 0.999 -0.233 RESID 58 (I): 1.174 -0.175 0.236 0.671 0.529 0.984 RESID 59 (Y): 0.757 -0.219 -0.125 0.225 -0.813 -0.176 RESID 60 (Q): 1.932 -0.384 -0.146 0.191 0.270 -0.066 RESID 61 (A): -3.098 -0.047 1.141 0.074 0.152 0.120 RESID 62 (Y): -1.898 0.012 0.000 -0.228 -0.381 -0.402 RESID 63 (K): 1.654 0.514 0.232 -0.332 -0.510 0.292 RESID 64 (H): 4.085 0.251 1.560 0.646 1.291 -0.660 RESID 65 (E): 7.975 -0.168 -0.624 0.191 0.998 0.520 RESID 66 (T): -5.088 -0.321 1.349 -2.650 -0.550 -1.397 RESID 67 (V): -5.679 ----- -1.450 -4.124 0.617 -0.925 RESID 68 (P): ----- 0.991 0.987 -0.980 2.555 ----- RESID 69 (A): 3.465 0.182 -1.071 -0.035 1.221 1.090 RESID 70 (I): 2.273 -0.282 -1.651 1.819 -0.978 0.491 RESID 71 (F): 3.006 -0.337 -0.014 -0.112 -1.059 -0.031 RESID 72 (I): -3.872 0.167 1.418 0.019 0.859 -0.384 RESID 73 (N): 2.193 0.276 -0.639 0.081 0.445 1.128 RESID 74 (G): 1.120 ----- -1.583 -0.528 ----- 0.582 RESID 75 (N): -1.645 0.219 0.149 -1.682 0.589 0.013 RESID 76 (F): -1.255 -1.389 0.483 1.726 -1.665 0.381 RESID 77 (I): 2.742 ----- 1.957 0.262 -4.071 -0.008 RESID 78 (G): ----- ----- -1.456 -0.293 ----- ----- RESID 79 (G): -3.258 ----- 0.113 -0.851 ----- 1.536 RESID 80 (C): -0.185 ----- 0.093 1.053 -0.166 -0.153 RESID 81 (S): ----- -0.226 1.693 -1.004 ----- ----- RESID 82 (D): -0.058 -0.040 -0.004 0.592 0.950 -0.850 RESID 83 (L): 0.941 -0.198 -0.391 -0.062 0.094 0.165 RESID 84 (E): -0.908 -0.088 0.357 0.496 0.206 0.626 RESID 85 (A): 0.766 0.168 0.760 0.092 -0.533 -0.252 RESID 86 (L): 0.306 0.137 0.934 0.301 1.560 -0.064 RESID 87 (D): -0.297 0.056 0.589 -0.128 1.212 0.390 RESID 88 (K): 1.891 -0.093 0.227 0.745 -0.364 0.533 RESID 89 (E): -1.381 -0.074 -0.235 0.332 0.930 -0.162 RESID 90 (G): 0.581 ----- 0.605 0.076 ----- 0.174 RESID 91 (K): -2.850 -0.067 0.085 -0.312 2.470 0.363 RESID 92 (L): 0.657 -0.145 -0.389 -0.174 -0.735 -0.068 RESID 93 (D): -2.018 -0.152 0.612 -0.186 -0.136 -0.352 RESID 94 (G): -0.791 ----- -0.045 -0.317 ----- 0.587 RESID 95 (L): -1.006 0.086 0.996 0.142 0.547 -0.160 RESID 96 (L): 0.084 0.002 -0.750 0.065 0.977 0.049 DATA CS_STAT_INFO N RMS: 2.875 ppm Count: 85 Average Difference: -0.419 +/- 2.861 ppm DATA CS_STAT_INFO HA RMS: 0.424 ppm Count: 94 Average Difference: -0.059 +/- 0.422 ppm DATA CS_STAT_INFO C RMS: 1.084 ppm Count: 92 Average Difference: -0.167 +/- 1.077 ppm DATA CS_STAT_INFO CA RMS: 1.184 ppm Count: 92 Average Difference: -0.006 +/- 1.191 ppm DATA CS_STAT_INFO CB RMS: 1.238 ppm Count: 82 Average Difference: -0.183 +/- 1.232 ppm DATA CS_STAT_INFO HN RMS: 0.691 ppm Count: 85 Average Difference: -0.164 +/- 0.675 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 5 (S): HA 4.492 4.492 4.569 -0.077 RESID 5 (S): C 176.496 176.496 175.143 1.353 RESID 5 (S): CA 59.422 59.422 56.605 2.817 RESID 5 (S): CB 64.100 64.100 65.260 -1.160 RESID 6 (I): N 120.626 120.626 119.591 1.035 RESID 6 (I): HA 3.811 3.811 3.841 -0.030 RESID 6 (I): C 176.952 176.952 176.992 -0.040 RESID 6 (I): CA 64.100 64.100 63.947 0.153 RESID 6 (I): CB 37.410 37.410 37.596 -0.186 RESID 6 (I): H 9.168 9.168 8.460 0.708 RESID 7 (A): N 122.320 122.320 123.214 -0.894 RESID 7 (A): HA 3.894 3.894 3.821 0.073 RESID 7 (A): C 179.837 179.837 179.417 0.420 RESID 7 (A): CA 55.203 55.203 54.686 0.517 RESID 7 (A): CB 18.148 18.148 18.288 -0.140 RESID 7 (A): H 7.882 7.882 8.280 -0.398 RESID 8 (S): N 110.329 110.329 114.063 -3.734 RESID 8 (S): HA 4.227 4.227 4.145 0.082 RESID 8 (S): C 177.409 177.409 176.606 0.803 RESID 8 (S): CA 60.156 60.156 60.951 -0.795 RESID 8 (S): CB 62.908 62.908 63.059 -0.151 RESID 8 (S): H 7.647 7.647 8.093 -0.446 RESID 9 (M): N 122.133 122.133 120.051 2.082 RESID 9 (M): HA 4.127 4.127 4.204 -0.077 RESID 9 (M): C 180.841 180.841 178.181 2.660 RESID 9 (M): CA 59.147 59.147 58.413 0.734 RESID 9 (M): CB 35.025 35.025 32.781 2.244 RESID 9 (M): H 7.787 7.787 7.704 0.083 RESID 10 (I): N 115.009 115.009 117.421 -2.412 RESID 10 (I): HA 3.762 3.762 3.770 -0.008 RESID 10 (I): C 174.981 174.981 176.875 -1.894 RESID 10 (I): CA 65.293 65.293 62.006 3.287 RESID 10 (I): CB 37.776 37.776 36.095 1.681 RESID 10 (I): H 8.315 8.315 7.662 0.653 RESID 11 (K): N 117.153 117.153 117.966 -0.813 RESID 11 (K): HA 4.509 4.509 4.295 0.214 RESID 11 (K): C 177.774 177.774 177.714 0.060 RESID 11 (K): CA 55.479 55.479 56.827 -1.347 RESID 11 (K): CB 32.273 32.273 32.170 0.103 RESID 11 (K): H 6.877 6.877 7.299 -0.422 RESID 12 (G): N 106.134 106.134 109.170 -3.036 RESID 12 (G): C 172.553 172.553 174.993 -2.440 RESID 12 (G): CA 46.306 46.306 45.686 0.620 RESID 12 (G): H 7.757 7.757 8.071 -0.314 RESID 13 (N): N 115.402 115.402 116.473 -1.071 RESID 13 (N): HA 4.592 4.592 4.915 -0.323 RESID 13 (N): C 174.068 174.068 174.705 -0.637 RESID 13 (N): CA 50.159 50.159 52.086 -1.927 RESID 13 (N): CB 40.895 40.895 41.521 -0.626 RESID 13 (N): H 7.214 7.214 7.675 -0.461 RESID 14 (K): N 122.033 122.033 120.655 1.378 RESID 14 (K): HA 4.069 4.069 4.119 -0.050 RESID 14 (K): C 176.533 176.533 176.692 -0.159 RESID 14 (K): CA 59.973 59.973 58.753 1.220 RESID 14 (K): CB 31.540 31.540 33.322 -1.782 RESID 14 (K): H 8.351 8.351 8.518 -0.167 RESID 15 (V): N 117.450 117.450 117.175 0.275 RESID 15 (V): HA 5.024 5.024 5.067 -0.043 RESID 15 (V): C 174.543 174.543 174.516 0.027 RESID 15 (V): CA 60.340 60.340 60.794 -0.453 RESID 15 (V): CB 32.732 32.732 34.235 -1.503 RESID 15 (V): H 8.021 8.021 7.909 0.112 RESID 16 (V): N 128.604 128.604 128.034 0.570 RESID 16 (V): HA 4.891 4.891 5.081 -0.190 RESID 16 (V): C 173.922 173.922 174.632 -0.710 RESID 16 (V): CA 61.349 61.349 60.732 0.617 RESID 16 (V): CB 35.208 35.208 34.763 0.445 RESID 16 (V): H 8.909 8.909 8.961 -0.052 RESID 17 (V): N 126.814 126.814 125.660 1.154 RESID 17 (V): HA 5.015 5.015 5.133 -0.118 RESID 17 (V): C 173.593 173.593 174.515 -0.922 RESID 17 (V): CA 59.881 59.881 60.776 -0.895 RESID 17 (V): CB 35.483 35.483 35.760 -0.277 RESID 17 (V): H 8.359 8.359 8.687 -0.328 RESID 18 (F): N 125.697 125.697 124.887 0.810 RESID 18 (F): HA 5.414 5.414 5.585 -0.171 RESID 18 (F): C 175.364 175.364 175.433 -0.069 RESID 18 (F): CA 57.129 57.129 56.471 0.658 RESID 18 (F): CB 39.336 39.336 41.613 -2.277 RESID 18 (F): H 9.015 9.015 9.427 -0.412 RESID 19 (S): N 120.570 120.570 116.256 4.314 RESID 19 (S): HA 5.215 5.215 4.970 0.245 RESID 19 (S): C 173.539 173.539 172.445 1.094 RESID 19 (S): CA 57.863 57.863 57.476 0.387 RESID 19 (S): CB 69.512 69.512 66.743 2.769 RESID 19 (S): H 9.137 9.137 9.303 -0.166 RESID 20 (W): N 122.520 122.520 121.249 1.271 RESID 20 (W): HA 5.945 5.945 5.065 0.880 RESID 20 (W): C 178.030 178.030 175.627 2.403 RESID 20 (W): CA 54.011 54.011 55.681 -1.670 RESID 20 (W): CB 33.190 33.190 31.011 2.179 RESID 20 (W): H 8.520 8.520 8.821 -0.301 RESID 21 (V): N 124.864 124.864 123.897 0.967 RESID 21 (V): C 177.208 177.208 176.544 0.664 RESID 21 (V): CA 65.384 65.384 62.718 2.666 RESID 21 (V): CB 32.273 32.273 32.056 0.217 RESID 21 (V): H 9.956 9.956 8.157 1.799 RESID 22 (T): HA 4.542 4.542 4.477 0.065 RESID 22 (T): C 174.269 174.269 173.244 1.025 RESID 22 (T): CA 60.982 60.982 60.980 0.002 RESID 22 (T): CB 69.237 69.237 70.477 -1.240 RESID 23 (C): N 127.689 127.689 124.380 3.309 RESID 23 (C): C 175.054 175.054 173.314 1.740 RESID 23 (C): CA 56.396 56.396 56.181 0.215 RESID 23 (C): CB 32.273 32.273 30.513 1.760 RESID 23 (C): H 7.013 7.013 8.365 -1.352 RESID 24 (P): HA 4.301 4.301 4.316 -0.015 RESID 24 (P): C 180.202 180.202 176.423 3.779 RESID 24 (P): CA 64.467 64.467 64.314 0.153 RESID 24 (P): CB 32.182 32.182 31.453 0.729 RESID 25 (Y): N 126.810 126.810 116.355 10.455 RESID 25 (Y): HA 4.310 4.310 4.434 -0.124 RESID 25 (Y): C 178.632 178.632 178.288 0.344 RESID 25 (Y): CA 61.715 61.715 60.224 1.492 RESID 25 (Y): CB 37.776 37.776 37.789 -0.014 RESID 25 (Y): H 9.569 9.569 7.681 1.888 RESID 26 (C): N 127.984 127.984 120.992 6.992 RESID 26 (C): HA 4.019 4.019 4.227 -0.208 RESID 26 (C): C 176.642 176.642 176.702 -0.060 RESID 26 (C): CA 64.559 64.559 62.381 2.178 RESID 26 (C): CB 28.238 28.238 26.238 2.001 RESID 26 (C): H 9.239 9.239 7.931 1.308 RESID 27 (V): N 121.054 121.054 120.752 0.302 RESID 27 (V): HA 3.587 3.587 3.617 -0.030 RESID 27 (V): C 178.614 178.614 176.706 1.908 RESID 27 (V): CA 66.760 66.760 67.039 -0.279 RESID 27 (V): CB 32.090 32.090 31.880 0.210 RESID 27 (V): H 8.402 8.402 7.735 0.667 RESID 28 (R): N 119.686 119.686 118.772 0.914 RESID 28 (R): HA 3.961 3.961 3.930 0.031 RESID 28 (R): C 178.742 178.742 178.420 0.322 RESID 28 (R): CA 59.606 59.606 59.687 -0.081 RESID 28 (R): CB 30.622 30.622 29.812 0.810 RESID 28 (R): H 7.655 7.655 8.191 -0.536 RESID 29 (A): N 122.324 122.324 122.834 -0.510 RESID 29 (A): HA 4.011 4.011 4.078 -0.067 RESID 29 (A): C 178.906 178.906 179.458 -0.552 RESID 29 (A): CA 55.112 55.112 55.135 -0.023 RESID 29 (A): CB 18.607 18.607 18.429 0.178 RESID 29 (A): H 8.175 8.175 7.972 0.203 RESID 30 (E): N 117.151 117.151 118.503 -1.352 RESID 30 (E): HA 3.537 3.537 3.977 -0.440 RESID 30 (E): C 178.030 178.030 179.191 -1.161 RESID 30 (E): CA 60.615 60.615 59.438 1.177 RESID 30 (E): CB 29.522 29.522 29.508 0.014 RESID 30 (E): H 8.689 8.689 8.619 0.070 RESID 31 (K): N 119.597 119.597 120.189 -0.592 RESID 31 (K): HA 4.036 4.036 3.996 0.040 RESID 31 (K): C 179.746 179.746 178.465 1.281 RESID 31 (K): CA 59.789 59.789 59.642 0.147 RESID 31 (K): CB 32.548 32.548 32.510 0.038 RESID 31 (K): H 8.359 8.359 8.080 0.279 RESID 32 (L): N 121.147 121.147 121.393 -0.246 RESID 32 (L): HA 4.052 4.052 4.073 -0.021 RESID 32 (L): C 179.198 179.198 178.947 0.251 RESID 32 (L): CA 58.505 58.505 57.876 0.629 RESID 32 (L): CB 42.179 42.179 41.332 0.847 RESID 32 (L): H 7.610 7.610 7.755 -0.145 RESID 33 (L): N 118.120 118.120 117.989 0.131 RESID 33 (L): HA 3.762 3.762 3.794 -0.032 RESID 33 (L): C 179.234 179.234 179.040 0.194 RESID 33 (L): CA 58.414 58.414 58.536 -0.122 RESID 33 (L): CB 42.454 42.454 41.630 0.824 RESID 33 (L): H 7.904 7.904 8.766 -0.862 RESID 34 (H): N 117.939 117.939 117.628 0.311 RESID 34 (H): HA 4.633 4.633 4.357 0.276 RESID 34 (H): C 176.879 176.879 178.037 -1.158 RESID 34 (H): CA 59.422 59.422 59.071 0.351 RESID 34 (H): CB 30.072 30.072 30.043 0.029 RESID 34 (H): H 8.876 8.876 7.777 1.099 RESID 35 (A): N 118.133 118.133 122.369 -4.236 RESID 35 (A): HA 4.285 4.285 4.216 0.069 RESID 35 (A): C 178.395 178.395 178.785 -0.390 RESID 35 (A): CA 53.185 53.185 54.402 -1.217 RESID 35 (A): CB 18.515 18.515 18.980 -0.465 RESID 35 (A): H 7.229 7.229 8.151 -0.922 RESID 36 (R): N 115.692 115.692 115.732 -0.040 RESID 36 (R): HA 4.442 4.442 4.672 -0.230 RESID 36 (R): C 175.693 175.693 175.168 0.525 RESID 36 (R): CA 54.745 54.745 54.000 0.745 RESID 36 (R): CB 32.548 32.548 30.281 2.267 RESID 36 (R): H 7.647 7.647 8.055 -0.408 RESID 37 (T): N 114.964 114.964 110.104 4.860 RESID 37 (T): HA 4.651 4.651 3.858 0.793 RESID 37 (T): C 170.636 170.636 173.660 -3.024 RESID 37 (T): CA 60.523 60.523 63.494 -2.971 RESID 37 (T): CB 68.870 68.870 66.623 2.247 RESID 37 (T): H 8.087 8.087 7.980 0.107 RESID 38 (K): N 121.835 121.835 122.074 -0.239 RESID 38 (K): HA 4.667 4.667 4.219 0.448 RESID 38 (K): C 178.139 178.139 175.838 2.301 RESID 38 (K): CA 55.295 55.295 55.339 -0.044 RESID 38 (K): CB 32.732 32.732 32.369 0.363 RESID 38 (K): H 8.299 8.299 8.110 0.189 RESID 39 (D): N 128.517 128.517 126.396 2.121 RESID 39 (D): HA 4.883 4.883 4.459 0.424 RESID 39 (D): C 172.754 172.754 175.013 -2.259 RESID 39 (D): CA 54.103 54.103 54.681 -0.578 RESID 39 (D): CB 40.987 40.987 41.011 -0.024 RESID 39 (D): H 8.823 8.823 8.492 0.332 RESID 40 (I): N 116.959 116.959 124.719 -7.760 RESID 40 (I): HA 5.273 5.273 5.008 0.265 RESID 40 (I): C 174.470 174.470 175.015 -0.545 RESID 40 (I): CA 57.038 57.038 59.049 -2.011 RESID 40 (I): CB 41.720 41.720 41.770 -0.050 RESID 40 (I): H 7.273 7.273 7.835 -0.562 RESID 41 (T): N 125.545 125.545 122.933 2.612 RESID 41 (T): HA 4.260 4.260 4.672 -0.412 RESID 41 (T): C 171.476 171.476 172.136 -0.660 RESID 41 (T): CA 61.807 61.807 61.312 0.494 RESID 41 (T): CB 72.172 72.172 71.140 1.032 RESID 41 (T): H 8.564 8.564 8.614 -0.050 RESID 42 (V): N 126.913 126.913 125.065 1.848 RESID 42 (V): HA 4.243 4.243 4.789 -0.546 RESID 42 (V): C 174.086 174.086 174.055 0.031 RESID 42 (V): CA 60.248 60.248 59.601 0.647 RESID 42 (V): CB 32.824 32.824 34.460 -1.636 RESID 42 (V): H 8.271 8.271 8.259 0.012 RESID 43 (H): N 127.392 127.392 127.660 -0.268 RESID 43 (H): HA 4.567 4.567 4.661 -0.094 RESID 43 (H): C 174.543 174.543 174.015 0.528 RESID 43 (H): CA 54.103 54.103 54.790 -0.687 RESID 43 (H): CB 31.815 31.815 31.777 0.038 RESID 43 (H): H 8.829 8.829 8.923 -0.094 RESID 44 (Y): N 126.221 126.221 125.783 0.438 RESID 44 (Y): HA 5.206 5.206 5.162 0.044 RESID 44 (Y): C 177.865 177.865 176.775 1.090 RESID 44 (Y): CA 57.313 57.313 56.526 0.787 RESID 44 (Y): CB 35.850 35.850 36.946 -1.096 RESID 44 (Y): H 8.938 8.938 9.017 -0.079 RESID 45 (V): N 120.086 120.086 121.358 -1.272 RESID 45 (V): HA 4.351 4.351 4.152 0.199 RESID 45 (V): C 176.952 176.952 177.263 -0.311 RESID 45 (V): CA 63.917 63.917 64.211 -0.294 RESID 45 (V): CB 31.264 31.264 31.645 -0.382 RESID 45 (V): H 9.037 9.037 8.362 0.675 RESID 46 (D): N 118.427 118.427 120.712 -2.285 RESID 46 (D): HA 4.409 4.409 4.346 0.063 RESID 46 (D): C 176.989 176.989 177.215 -0.226 RESID 46 (D): CA 54.745 54.745 56.375 -1.630 RESID 46 (D): CB 36.859 36.859 40.797 -3.938 RESID 46 (D): H 10.711 10.711 8.358 2.353 RESID 47 (K): N 119.396 119.396 117.437 1.959 RESID 47 (K): HA 4.542 4.542 4.450 0.092 RESID 47 (K): C 176.350 176.350 176.871 -0.521 RESID 47 (K): CA 55.020 55.020 56.384 -1.364 RESID 47 (K): CB 32.640 32.640 33.621 -0.981 RESID 47 (K): H 7.801 7.801 7.941 -0.140 RESID 48 (M): N 118.957 118.957 122.386 -3.429 RESID 48 (M): C 177.500 177.500 177.680 -0.180 RESID 48 (M): CA 54.928 54.928 56.261 -1.333 RESID 48 (M): CB 36.492 36.492 33.545 2.947 RESID 48 (M): H 7.331 7.331 8.284 -0.953 RESID 49 (S): HA 4.260 4.260 4.140 0.120 RESID 49 (S): C 176.898 176.898 176.574 0.324 RESID 49 (S): CA 61.899 61.899 61.636 0.263 RESID 50 (E): N 121.350 121.350 121.163 0.187 RESID 50 (E): HA 4.750 4.750 4.237 0.513 RESID 50 (E): C 176.971 176.971 178.780 -1.809 RESID 50 (E): CA 56.487 56.487 57.421 -0.934 RESID 50 (E): CB 28.238 28.238 29.308 -1.070 RESID 50 (E): H 10.024 10.024 8.754 1.270 RESID 51 (G): N 109.546 109.546 108.330 1.216 RESID 51 (G): C 175.602 175.602 175.629 -0.027 RESID 51 (G): CA 48.875 48.875 47.120 1.755 RESID 51 (G): H 8.124 8.124 8.249 -0.125 RESID 52 (E): N 120.614 120.614 121.435 -0.821 RESID 52 (E): HA 4.202 4.202 4.033 0.169 RESID 52 (E): C 180.056 180.056 179.351 0.705 RESID 52 (E): CA 59.422 59.422 59.185 0.237 RESID 52 (E): CB 28.971 28.971 29.497 -0.526 RESID 52 (E): H 8.821 8.821 7.937 0.884 RESID 53 (Q): N 123.591 123.591 119.030 4.561 RESID 53 (Q): HA 4.144 4.144 4.118 0.026 RESID 53 (Q): C 179.600 179.600 178.213 1.387 RESID 53 (Q): CA 59.056 59.056 58.782 0.273 RESID 53 (Q): CB 27.687 27.687 28.536 -0.849 RESID 53 (Q): H 8.117 8.117 8.118 -0.001 RESID 54 (L): N 120.960 120.960 120.678 0.282 RESID 54 (L): HA 4.011 4.011 3.940 0.071 RESID 54 (L): C 179.417 179.417 178.983 0.434 RESID 54 (L): CA 57.863 57.863 57.430 0.433 RESID 54 (L): CB 40.436 40.436 40.831 -0.395 RESID 54 (L): H 8.249 8.249 7.787 0.462 RESID 55 (R): N 118.038 118.038 118.965 -0.927 RESID 55 (R): HA 3.795 3.795 3.913 -0.118 RESID 55 (R): C 180.439 180.439 178.952 1.487 RESID 55 (R): CA 60.615 60.615 60.112 0.503 RESID 55 (R): CB 29.522 29.522 29.858 -0.336 RESID 55 (R): H 8.402 8.402 8.591 -0.189 RESID 56 (G): N 110.675 110.675 107.468 3.207 RESID 56 (G): C 176.350 176.350 176.333 0.017 RESID 56 (G): CA 47.224 47.224 47.046 0.178 RESID 56 (G): H 8.376 8.376 7.868 0.508 RESID 57 (E): N 124.469 124.469 122.272 2.197 RESID 57 (E): HA 4.077 4.077 4.088 -0.011 RESID 57 (E): C 180.184 180.184 179.195 0.989 RESID 57 (E): CA 59.606 59.606 58.417 1.189 RESID 57 (E): CB 29.980 29.980 29.090 0.890 RESID 57 (E): H 8.146 8.146 7.933 0.213 RESID 58 (I): N 121.352 121.352 120.691 0.661 RESID 58 (I): HA 3.687 3.687 3.777 -0.090 RESID 58 (I): C 178.030 178.030 177.782 0.248 RESID 58 (I): CA 65.568 65.568 65.465 0.103 RESID 58 (I): CB 38.327 38.327 37.908 0.419 RESID 58 (I): H 8.201 8.201 7.862 0.339 RESID 59 (Y): N 121.934 121.934 120.968 0.966 RESID 59 (Y): HA 4.135 4.135 4.294 -0.159 RESID 59 (Y): C 178.322 178.322 178.322 0.000 RESID 59 (Y): CA 61.991 61.991 61.773 0.218 RESID 59 (Y): CB 37.960 37.960 38.743 -0.783 RESID 59 (Y): H 8.256 8.256 8.581 -0.325 RESID 60 (Q): N 119.694 119.694 117.705 1.989 RESID 60 (Q): HA 3.679 3.679 3.928 -0.249 RESID 60 (Q): C 177.336 177.336 178.412 -1.076 RESID 60 (Q): CA 58.780 58.780 58.657 0.123 RESID 60 (Q): CB 28.513 28.513 28.125 0.388 RESID 60 (Q): H 8.512 8.512 8.158 0.354 RESID 61 (A): N 117.444 117.444 121.206 -3.762 RESID 61 (A): HA 3.969 3.969 3.934 0.035 RESID 61 (A): C 179.180 179.180 179.032 0.148 RESID 61 (A): CA 53.736 53.736 53.809 -0.072 RESID 61 (A): CB 19.157 19.157 18.393 0.764 RESID 61 (A): H 7.749 7.749 7.382 0.367 RESID 62 (Y): N 113.265 113.265 114.177 -0.912 RESID 62 (Y): HA 4.525 4.525 4.406 0.119 RESID 62 (Y): C 175.036 175.036 174.956 0.080 RESID 62 (Y): CA 57.313 57.313 56.444 0.869 RESID 62 (Y): CB 38.969 38.969 39.505 -0.536 RESID 62 (Y): H 7.801 7.801 7.646 0.155 RESID 63 (K): N 117.584 117.584 115.546 2.038 RESID 63 (K): HA 3.504 3.504 2.919 0.585 RESID 63 (K): C 173.812 173.812 174.566 -0.754 RESID 63 (K): CA 56.671 56.671 56.801 -0.130 RESID 63 (K): CB 28.513 28.513 29.034 -0.521 RESID 63 (K): H 8.098 8.098 7.739 0.359 RESID 64 (H): N 118.618 118.618 115.907 2.711 RESID 64 (H): HA 4.957 4.957 4.727 0.230 RESID 64 (H): C 175.985 175.985 174.334 1.651 RESID 64 (H): CA 55.754 55.754 54.547 1.208 RESID 64 (H): CB 34.933 34.933 33.357 1.576 RESID 64 (H): H 6.524 6.524 6.948 -0.424 RESID 65 (E): N 126.723 126.723 119.231 7.492 RESID 65 (E): HA 4.393 4.393 4.619 -0.226 RESID 65 (E): C 175.346 175.346 175.884 -0.538 RESID 65 (E): CA 56.946 56.946 56.708 0.238 RESID 65 (E): CB 32.273 32.273 31.190 1.083 RESID 65 (E): H 9.188 9.188 8.810 0.378 RESID 66 (T): N 108.043 108.043 108.882 -0.839 RESID 66 (T): HA 4.393 4.393 4.603 -0.210 RESID 66 (T): C 174.579 174.579 173.064 1.515 RESID 66 (T): CA 59.698 59.698 61.070 -1.372 RESID 66 (T): CB 71.071 71.071 71.157 -0.086 RESID 66 (T): H 6.296 6.296 7.506 -1.210 RESID 67 (V): N 112.473 112.473 114.154 -1.681 RESID 67 (V): C 173.027 173.027 174.723 -1.696 RESID 67 (V): CA 58.047 58.047 62.197 -4.150 RESID 67 (V): CB 32.182 32.182 31.402 0.780 RESID 67 (V): H 7.688 7.688 8.525 -0.837 RESID 68 (P): HA 5.430 5.430 4.435 0.995 RESID 68 (P): C 176.405 176.405 175.292 1.113 RESID 68 (P): CA 61.807 61.807 63.017 -1.210 RESID 68 (P): CB 34.841 34.841 32.237 2.604 RESID 69 (A): N 124.309 124.309 121.588 2.721 RESID 69 (A): HA 4.808 4.808 4.740 0.068 RESID 69 (A): C 175.273 175.273 176.469 -1.196 RESID 69 (A): CA 51.351 51.351 51.297 0.054 RESID 69 (A): CB 21.725 21.725 20.697 1.028 RESID 69 (A): H 8.952 8.952 8.216 0.736 RESID 70 (I): N 124.569 124.569 122.960 1.609 RESID 70 (I): HA 4.550 4.550 4.811 -0.261 RESID 70 (I): C 172.553 172.553 174.078 -1.525 RESID 70 (I): CA 62.082 62.082 60.380 1.702 RESID 70 (I): CB 40.069 40.069 41.234 -1.165 RESID 70 (I): H 8.447 8.447 8.398 0.049 RESID 71 (F): N 127.490 127.490 124.883 2.607 RESID 71 (F): HA 5.223 5.223 5.654 -0.431 RESID 71 (F): C 174.798 174.798 174.720 0.078 RESID 71 (F): CA 56.121 56.121 56.111 0.010 RESID 71 (F): CB 42.087 42.087 43.293 -1.206 RESID 71 (F): H 9.219 9.219 9.322 -0.103 RESID 72 (I): N 118.614 118.614 121.905 -3.291 RESID 72 (I): HA 5.107 5.107 5.031 0.076 RESID 72 (I): C 177.518 177.518 175.939 1.579 RESID 72 (I): CA 60.523 60.523 60.524 -0.001 RESID 72 (I): CB 40.987 40.987 40.864 0.123 RESID 72 (I): H 8.715 8.715 9.198 -0.483 RESID 73 (N): N 129.431 129.431 126.710 2.721 RESID 73 (N): HA 4.667 4.667 4.412 0.255 RESID 73 (N): C 175.273 175.273 175.946 -0.673 RESID 73 (N): CA 54.561 54.561 54.450 0.111 RESID 73 (N): CB 37.318 37.318 36.806 0.512 RESID 73 (N): H 10.691 10.691 9.313 1.378 RESID 74 (G): N 104.235 104.235 103.253 0.982 RESID 74 (G): C 172.754 172.754 174.311 -1.557 RESID 74 (G): CA 45.022 45.022 45.615 -0.593 RESID 74 (G): H 9.529 9.529 8.915 0.614 RESID 75 (N): N 119.009 119.009 119.689 -0.680 RESID 75 (N): HA 5.098 5.098 4.920 0.178 RESID 75 (N): C 174.269 174.269 174.092 0.177 RESID 75 (N): CA 51.626 51.626 53.364 -1.738 RESID 75 (N): CB 39.978 39.978 39.916 0.062 RESID 75 (N): H 8.116 8.116 8.160 -0.044 RESID 76 (F): N 124.901 124.901 122.792 2.109 RESID 76 (F): HA 3.654 3.654 4.684 -1.030 RESID 76 (F): C 175.273 175.273 174.848 0.425 RESID 76 (F): CA 57.863 57.863 56.970 0.893 RESID 76 (F): CB 38.877 38.877 40.128 -1.251 RESID 76 (F): H 9.004 9.004 8.566 0.438 RESID 77 (I): N 126.459 126.459 125.787 0.672 RESID 77 (I): C 174.506 174.506 172.926 1.580 RESID 77 (I): CA 58.505 58.505 59.757 -1.252 RESID 77 (I): CB 37.410 37.410 41.718 -4.308 RESID 77 (I): H 8.161 8.161 8.102 0.059 RESID 78 (G): C 172.005 172.005 173.511 -1.506 RESID 78 (G): CA 43.555 43.555 43.752 -0.196 RESID 79 (G): N 109.745 109.745 111.857 -2.112 RESID 79 (G): C 174.981 174.981 174.186 0.795 RESID 79 (G): CA 43.463 43.463 44.640 -1.177 RESID 79 (G): H 9.114 9.114 7.718 1.396 RESID 80 (C): N 120.764 120.764 122.597 -1.833 RESID 80 (C): C 176.533 176.533 176.296 0.237 RESID 80 (C): CA 63.825 63.825 62.269 1.556 RESID 80 (C): CB 26.770 26.770 27.326 -0.556 RESID 80 (C): H 8.571 8.571 8.932 -0.361 RESID 81 (S): HA 3.903 3.903 4.118 -0.215 RESID 81 (S): C 177.318 177.318 175.338 1.980 RESID 81 (S): CA 61.440 61.440 61.748 -0.308 RESID 82 (D): N 122.226 122.226 121.294 0.932 RESID 82 (D): HA 4.351 4.351 4.362 -0.011 RESID 82 (D): C 177.993 177.993 178.268 -0.275 RESID 82 (D): CA 57.129 57.129 57.182 -0.053 RESID 82 (D): CB 41.537 41.537 40.553 0.984 RESID 82 (D): H 7.060 7.060 8.153 -1.093 RESID 83 (L): N 121.542 121.542 120.360 1.182 RESID 83 (L): HA 3.787 3.787 4.013 -0.226 RESID 83 (L): C 177.957 177.957 178.120 -0.163 RESID 83 (L): CA 57.863 57.863 57.906 -0.043 RESID 83 (L): CB 42.087 42.087 42.001 0.086 RESID 83 (L): H 7.793 7.793 7.852 -0.059 RESID 84 (E): N 117.702 117.702 119.002 -1.300 RESID 84 (E): HA 3.820 3.820 3.884 -0.064 RESID 84 (E): C 179.161 179.161 178.729 0.432 RESID 84 (E): CA 59.698 59.698 59.377 0.321 RESID 84 (E): CB 29.522 29.522 29.279 0.243 RESID 84 (E): H 8.432 8.432 7.976 0.456 RESID 85 (A): N 122.903 122.903 122.179 0.724 RESID 85 (A): HA 4.177 4.177 3.968 0.209 RESID 85 (A): C 179.892 179.892 179.181 0.711 RESID 85 (A): CA 55.295 55.295 55.389 -0.094 RESID 85 (A): CB 17.781 17.781 18.355 -0.574 RESID 85 (A): H 7.890 7.890 8.122 -0.232 RESID 86 (L): N 118.087 118.087 118.130 -0.043 RESID 86 (L): HA 4.019 4.019 3.976 0.043 RESID 86 (L): C 179.764 179.764 178.995 0.769 RESID 86 (L): CA 57.680 57.680 57.335 0.345 RESID 86 (L): CB 42.821 42.821 41.357 1.464 RESID 86 (L): H 7.567 7.567 7.564 0.003 RESID 87 (D): N 119.239 119.239 120.500 -1.261 RESID 87 (D): HA 4.501 4.501 4.409 0.092 RESID 87 (D): C 179.563 179.563 178.433 1.130 RESID 87 (D): CA 56.854 56.854 57.214 -0.360 RESID 87 (D): CB 41.996 41.996 40.909 1.087 RESID 87 (D): H 7.985 7.985 7.662 0.323 RESID 88 (K): N 121.741 121.741 118.848 2.893 RESID 88 (K): HA 4.036 4.036 4.126 -0.090 RESID 88 (K): C 178.778 178.778 178.805 -0.027 RESID 88 (K): CA 59.147 59.147 58.086 1.061 RESID 88 (K): CB 32.182 32.182 32.669 -0.487 RESID 88 (K): H 8.461 8.461 8.122 0.339 RESID 89 (E): N 115.496 115.496 116.010 -0.514 RESID 89 (E): HA 4.310 4.310 4.296 0.014 RESID 89 (E): C 176.806 176.806 176.875 -0.069 RESID 89 (E): CA 56.212 56.212 56.291 -0.079 RESID 89 (E): CB 30.347 30.347 29.584 0.763 RESID 89 (E): H 7.838 7.838 7.896 -0.058 RESID 90 (G): N 108.622 108.622 107.518 1.104 RESID 90 (G): C 175.985 175.985 175.502 0.483 RESID 90 (G): CA 46.215 46.215 46.265 -0.050 RESID 90 (G): H 7.992 7.992 7.647 0.345 RESID 91 (K): N 117.355 117.355 119.845 -2.490 RESID 91 (K): HA 4.326 4.326 4.218 0.108 RESID 91 (K): C 177.518 177.518 177.415 0.103 RESID 91 (K): CA 56.487 56.487 57.374 -0.887 RESID 91 (K): CB 35.117 35.117 32.519 2.598 RESID 91 (K): H 8.047 8.047 7.617 0.430 RESID 92 (L): N 121.641 121.641 121.158 0.483 RESID 92 (L): HA 3.953 3.953 4.087 -0.134 RESID 92 (L): C 177.518 177.518 177.338 0.180 RESID 92 (L): CA 57.496 57.496 57.673 -0.177 RESID 92 (L): CB 41.170 41.170 41.965 -0.795 RESID 92 (L): H 7.582 7.582 7.956 -0.374 RESID 93 (D): N 118.032 118.032 119.611 -1.579 RESID 93 (D): HA 4.218 4.218 4.298 -0.080 RESID 93 (D): C 179.344 179.344 178.420 0.924 RESID 93 (D): CA 57.955 57.955 58.149 -0.194 RESID 93 (D): CB 39.886 39.886 40.334 -0.448 RESID 93 (D): H 8.194 8.194 8.580 -0.386 RESID 94 (G): N 107.012 107.012 107.568 -0.556 RESID 94 (G): C 176.368 176.368 176.485 -0.117 RESID 94 (G): CA 46.398 46.398 46.888 -0.490 RESID 94 (G): H 8.271 8.271 7.935 0.336 RESID 95 (L): N 120.472 120.472 121.361 -0.889 RESID 95 (L): HA 4.252 4.252 4.146 0.106 RESID 95 (L): C 178.285 178.285 177.851 0.434 RESID 95 (L): CA 56.487 56.487 56.214 0.273 RESID 95 (L): CB 42.729 42.729 42.168 0.561 RESID 95 (L): H 7.475 7.475 7.143 0.332 RESID 96 (L): N 116.181 116.181 115.135 1.046 RESID 96 (L): HA 4.260 4.260 4.135 0.125 RESID 96 (L): C 176.186 176.186 176.601 -0.415 RESID 96 (L): CA 54.561 54.561 55.384 -0.823 RESID 96 (L): CB 42.271 42.271 41.669 0.602 RESID 96 (L): H 7.394 7.394 7.716 -0.322 N HA C CA CB H RESID 6 (I): 1.035 -0.030 -0.040 0.153 -0.186 0.708 RESID 7 (A): -0.894 0.073 0.420 0.517 -0.140 -0.398 RESID 8 (S): -3.734 0.082 0.803 -0.795 -0.151 -0.446 RESID 9 (M): 2.082 -0.077 2.660 0.734 2.244 0.083 RESID 10 (I): -2.412 -0.008 -1.894 3.287 1.681 0.653 RESID 11 (K): -0.813 0.214 0.060 -1.347 0.103 -0.422 RESID 12 (G): -3.036 ----- -2.440 0.620 ----- -0.314 RESID 13 (N): -1.071 -0.323 -0.637 -1.927 -0.626 -0.461 RESID 14 (K): 1.378 -0.050 -0.159 1.220 -1.782 -0.167 RESID 15 (V): 0.275 -0.043 0.027 -0.453 -1.503 0.112 RESID 16 (V): 0.570 -0.190 -0.710 0.617 0.445 -0.052 RESID 17 (V): 1.154 -0.118 -0.922 -0.895 -0.277 -0.328 RESID 18 (F): 0.810 -0.171 -0.069 0.658 -2.277 -0.412 RESID 19 (S): 4.314 0.245 1.094 0.387 2.769 -0.166 RESID 20 (W): 1.271 0.880 2.403 -1.670 2.179 -0.301 RESID 21 (V): 0.967 ----- 0.664 2.666 0.217 1.799 RESID 22 (T): ----- 0.065 1.025 0.002 -1.240 ----- RESID 23 (C): 3.309 ----- 1.740 0.215 1.760 -1.352 RESID 24 (P): ----- -0.015 3.779 0.153 0.729 ----- RESID 25 (Y): 10.455 -0.124 0.344 1.492 -0.014 1.888 RESID 26 (C): 6.992 -0.208 -0.060 2.178 2.001 1.308 RESID 27 (V): 0.302 -0.030 1.908 -0.279 0.210 0.667 RESID 28 (R): 0.914 0.031 0.322 -0.081 0.810 -0.536 RESID 29 (A): -0.510 -0.067 -0.552 -0.023 0.178 0.203 RESID 30 (E): -1.352 -0.440 -1.161 1.177 0.014 0.070 RESID 31 (K): -0.592 0.040 1.281 0.147 0.038 0.279 RESID 32 (L): -0.246 -0.021 0.251 0.629 0.847 -0.145 RESID 33 (L): 0.131 -0.032 0.194 -0.122 0.824 -0.862 RESID 34 (H): 0.311 0.276 -1.158 0.351 0.029 1.099 RESID 35 (A): -4.236 0.069 -0.390 -1.217 -0.465 -0.922 RESID 36 (R): -0.040 -0.230 0.525 0.745 2.267 -0.408 RESID 37 (T): 4.860 0.793 -3.024 -2.971 2.247 0.107 RESID 38 (K): -0.239 0.448 2.301 -0.044 0.363 0.189 RESID 39 (D): 2.121 0.424 -2.259 -0.578 -0.024 0.332 RESID 40 (I): -7.760 0.265 -0.545 -2.011 -0.050 -0.562 RESID 41 (T): 2.612 -0.412 -0.660 0.494 1.032 -0.050 RESID 42 (V): 1.848 -0.546 0.031 0.647 -1.636 0.012 RESID 43 (H): -0.268 -0.094 0.528 -0.687 0.038 -0.094 RESID 44 (Y): 0.438 0.044 1.090 0.787 -1.096 -0.079 RESID 45 (V): -1.272 0.199 -0.311 -0.294 -0.382 0.675 RESID 46 (D): -2.285 0.063 -0.226 -1.630 -3.938 2.353 RESID 47 (K): 1.959 0.092 -0.521 -1.364 -0.981 -0.140 RESID 48 (M): -3.429 ----- -0.180 -1.333 2.947 -0.953 RESID 49 (S): ----- 0.120 0.324 0.263 ----- ----- RESID 50 (E): 0.187 0.513 -1.809 -0.934 -1.070 1.270 RESID 51 (G): 1.216 ----- -0.027 1.755 ----- -0.125 RESID 52 (E): -0.821 0.169 0.705 0.237 -0.526 0.884 RESID 53 (Q): 4.561 0.026 1.387 0.273 -0.849 -0.001 RESID 54 (L): 0.282 0.071 0.434 0.433 -0.395 0.462 RESID 55 (R): -0.927 -0.118 1.487 0.503 -0.336 -0.189 RESID 56 (G): 3.207 ----- 0.017 0.178 ----- 0.508 RESID 57 (E): 2.197 -0.011 0.989 1.189 0.890 0.213 RESID 58 (I): 0.661 -0.090 0.248 0.103 0.419 0.339 RESID 59 (Y): 0.966 -0.159 0.000 0.218 -0.783 -0.325 RESID 60 (Q): 1.989 -0.249 -1.076 0.123 0.388 0.354 RESID 61 (A): -3.762 0.035 0.148 -0.072 0.764 0.367 RESID 62 (Y): -0.912 0.119 0.080 0.869 -0.536 0.155 RESID 63 (K): 2.038 0.585 -0.754 -0.130 -0.521 0.359 RESID 64 (H): 2.711 0.230 1.651 1.208 1.576 -0.424 RESID 65 (E): 7.492 -0.226 -0.538 0.238 1.083 0.378 RESID 66 (T): -0.839 -0.210 1.515 -1.372 -0.086 -1.210 RESID 67 (V): -1.681 ----- -1.696 -4.150 0.780 -0.837 RESID 68 (P): ----- 0.995 1.113 -1.210 2.604 ----- RESID 69 (A): 2.721 0.068 -1.196 0.054 1.028 0.736 RESID 70 (I): 1.609 -0.261 -1.525 1.702 -1.165 0.049 RESID 71 (F): 2.607 -0.431 0.078 0.010 -1.206 -0.103 RESID 72 (I): -3.291 0.076 1.579 -0.001 0.123 -0.483 RESID 73 (N): 2.721 0.255 -0.673 0.111 0.512 1.378 RESID 74 (G): 0.982 ----- -1.557 -0.593 ----- 0.614 RESID 75 (N): -0.680 0.178 0.177 -1.738 0.062 -0.044 RESID 76 (F): 2.109 -1.030 0.425 0.893 -1.251 0.438 RESID 77 (I): 0.672 ----- 1.580 -1.252 -4.308 0.059 RESID 78 (G): ----- ----- -1.506 -0.196 ----- ----- RESID 79 (G): -2.112 ----- 0.795 -1.177 ----- 1.396 RESID 80 (C): -1.833 ----- 0.237 1.556 -0.556 -0.361 RESID 81 (S): ----- -0.215 1.980 -0.308 ----- ----- RESID 82 (D): 0.932 -0.011 -0.275 -0.053 0.984 -1.093 RESID 83 (L): 1.182 -0.226 -0.163 -0.043 0.086 -0.059 RESID 84 (E): -1.300 -0.064 0.432 0.321 0.243 0.456 RESID 85 (A): 0.724 0.209 0.711 -0.094 -0.574 -0.232 RESID 86 (L): -0.043 0.043 0.769 0.345 1.464 0.003 RESID 87 (D): -1.261 0.092 1.130 -0.360 1.087 0.323 RESID 88 (K): 2.893 -0.090 -0.027 1.061 -0.487 0.339 RESID 89 (E): -0.514 0.014 -0.069 -0.079 0.763 -0.058 RESID 90 (G): 1.104 ----- 0.483 -0.050 ----- 0.345 RESID 91 (K): -2.490 0.108 0.103 -0.887 2.598 0.430 RESID 92 (L): 0.483 -0.134 0.180 -0.177 -0.795 -0.374 RESID 93 (D): -1.579 -0.080 0.924 -0.194 -0.448 -0.386 RESID 94 (G): -0.556 ----- -0.117 -0.490 ----- 0.336 RESID 95 (L): -0.889 0.106 0.434 0.273 0.561 0.332 RESID 96 (L): 1.046 0.125 -0.415 -0.823 0.602 -0.322 DATA CS_STAT_INFO N RMS: 2.615 ppm Count: 85 Average Difference: -0.467 +/- 2.588 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 94 Average Difference: -0.049 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 1.149 ppm Count: 92 Average Difference: -0.169 +/- 1.142 ppm DATA CS_STAT_INFO CA RMS: 1.127 ppm Count: 92 Average Difference: -0.006 +/- 1.133 ppm DATA CS_STAT_INFO CB RMS: 1.306 ppm Count: 82 Average Difference: -0.131 +/- 1.307 ppm DATA CS_STAT_INFO HN RMS: 0.667 ppm Count: 85 Average Difference: -0.104 +/- 0.663 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 5 (S): HA 4.492 4.492 4.721 -0.229 RESID 5 (S): C 176.496 176.496 176.096 0.400 RESID 5 (S): CA 59.422 59.422 56.934 2.488 RESID 5 (S): CB 64.100 64.100 65.634 -1.534 RESID 6 (I): N 120.626 120.626 118.999 1.627 RESID 6 (I): HA 3.811 3.811 3.937 -0.126 RESID 6 (I): C 176.952 176.952 176.826 0.126 RESID 6 (I): CA 64.100 64.100 63.672 0.428 RESID 6 (I): CB 37.410 37.410 37.246 0.164 RESID 6 (I): H 9.168 9.168 8.350 0.818 RESID 7 (A): N 122.320 122.320 122.873 -0.553 RESID 7 (A): HA 3.894 3.894 3.930 -0.036 RESID 7 (A): C 179.837 179.837 179.835 0.002 RESID 7 (A): CA 55.203 55.203 55.015 0.188 RESID 7 (A): CB 18.148 18.148 17.819 0.330 RESID 7 (A): H 7.882 7.882 8.318 -0.436 RESID 8 (S): N 110.329 110.329 113.721 -3.392 RESID 8 (S): HA 4.227 4.227 4.177 0.050 RESID 8 (S): C 177.409 177.409 176.926 0.483 RESID 8 (S): CA 60.156 60.156 61.234 -1.079 RESID 8 (S): CB 62.908 62.908 62.998 -0.090 RESID 8 (S): H 7.647 7.647 7.669 -0.022 RESID 9 (M): N 122.133 122.133 121.427 0.706 RESID 9 (M): HA 4.127 4.127 4.235 -0.108 RESID 9 (M): C 180.841 180.841 178.523 2.318 RESID 9 (M): CA 59.147 59.147 58.651 0.496 RESID 9 (M): CB 35.025 35.025 32.588 2.437 RESID 9 (M): H 7.787 7.787 7.711 0.076 RESID 10 (I): N 115.009 115.009 117.613 -2.604 RESID 10 (I): HA 3.762 3.762 3.848 -0.086 RESID 10 (I): C 174.981 174.981 177.573 -2.592 RESID 10 (I): CA 65.293 65.293 62.344 2.949 RESID 10 (I): CB 37.776 37.776 35.794 1.982 RESID 10 (I): H 8.315 8.315 7.839 0.476 RESID 11 (K): N 117.153 117.153 118.962 -1.809 RESID 11 (K): HA 4.509 4.509 4.368 0.141 RESID 11 (K): C 177.774 177.774 177.867 -0.093 RESID 11 (K): CA 55.479 55.479 57.340 -1.861 RESID 11 (K): CB 32.273 32.273 32.030 0.243 RESID 11 (K): H 6.877 6.877 7.579 -0.702 RESID 12 (G): N 106.134 106.134 107.008 -0.874 RESID 12 (G): C 172.553 172.553 174.471 -1.918 RESID 12 (G): CA 46.306 46.306 45.299 1.007 RESID 12 (G): H 7.757 7.757 8.128 -0.371 RESID 13 (N): N 115.402 115.402 116.550 -1.148 RESID 13 (N): HA 4.592 4.592 4.969 -0.377 RESID 13 (N): C 174.068 174.068 174.681 -0.613 RESID 13 (N): CA 50.159 50.159 52.302 -2.143 RESID 13 (N): CB 40.895 40.895 40.974 -0.079 RESID 13 (N): H 7.214 7.214 7.403 -0.189 RESID 14 (K): N 122.033 122.033 121.254 0.779 RESID 14 (K): HA 4.069 4.069 4.139 -0.070 RESID 14 (K): C 176.533 176.533 176.141 0.392 RESID 14 (K): CA 59.973 59.973 58.929 1.044 RESID 14 (K): CB 31.540 31.540 33.270 -1.730 RESID 14 (K): H 8.351 8.351 8.442 -0.091 RESID 15 (V): N 117.450 117.450 117.020 0.430 RESID 15 (V): HA 5.024 5.024 5.098 -0.074 RESID 15 (V): C 174.543 174.543 174.469 0.074 RESID 15 (V): CA 60.340 60.340 60.841 -0.501 RESID 15 (V): CB 32.732 32.732 34.953 -2.220 RESID 15 (V): H 8.021 8.021 7.915 0.106 RESID 16 (V): N 128.604 128.604 126.864 1.740 RESID 16 (V): HA 4.891 4.891 5.031 -0.140 RESID 16 (V): C 173.922 173.922 174.664 -0.742 RESID 16 (V): CA 61.349 61.349 60.806 0.543 RESID 16 (V): CB 35.208 35.208 35.527 -0.319 RESID 16 (V): H 8.909 8.909 8.958 -0.049 RESID 17 (V): N 126.814 126.814 123.740 3.074 RESID 17 (V): HA 5.015 5.015 5.157 -0.142 RESID 17 (V): C 173.593 173.593 174.287 -0.694 RESID 17 (V): CA 59.881 59.881 60.125 -0.244 RESID 17 (V): CB 35.483 35.483 35.615 -0.132 RESID 17 (V): H 8.359 8.359 8.796 -0.437 RESID 18 (F): N 125.697 125.697 124.010 1.687 RESID 18 (F): HA 5.414 5.414 5.558 -0.144 RESID 18 (F): C 175.364 175.364 175.178 0.186 RESID 18 (F): CA 57.129 57.129 56.159 0.970 RESID 18 (F): CB 39.336 39.336 42.449 -3.113 RESID 18 (F): H 9.015 9.015 9.113 -0.098 RESID 19 (S): N 120.570 120.570 115.575 4.995 RESID 19 (S): HA 5.215 5.215 4.724 0.491 RESID 19 (S): C 173.539 173.539 172.264 1.275 RESID 19 (S): CA 57.863 57.863 57.351 0.512 RESID 19 (S): CB 69.512 69.512 65.809 3.703 RESID 19 (S): H 9.137 9.137 9.004 0.133 RESID 20 (W): N 122.520 122.520 121.269 1.251 RESID 20 (W): HA 5.945 5.945 5.126 0.819 RESID 20 (W): C 178.030 178.030 175.268 2.762 RESID 20 (W): CA 54.011 54.011 56.396 -2.385 RESID 20 (W): CB 33.190 33.190 32.302 0.888 RESID 20 (W): H 8.520 8.520 8.727 -0.207 RESID 21 (V): N 124.864 124.864 124.254 0.610 RESID 21 (V): C 177.208 177.208 176.407 0.801 RESID 21 (V): CA 65.384 65.384 62.696 2.688 RESID 21 (V): CB 32.273 32.273 32.546 -0.273 RESID 21 (V): H 9.956 9.956 8.115 1.841 RESID 22 (T): HA 4.542 4.542 4.581 -0.039 RESID 22 (T): C 174.269 174.269 173.545 0.724 RESID 22 (T): CA 60.982 60.982 62.040 -1.058 RESID 22 (T): CB 69.237 69.237 69.406 -0.169 RESID 23 (C): N 127.689 127.689 127.059 0.630 RESID 23 (C): C 175.054 175.054 174.016 1.038 RESID 23 (C): CA 56.396 56.396 55.611 0.785 RESID 23 (C): CB 32.273 32.273 29.510 2.763 RESID 23 (C): H 7.013 7.013 8.634 -1.621 RESID 24 (P): HA 4.301 4.301 4.192 0.109 RESID 24 (P): C 180.202 180.202 176.487 3.715 RESID 24 (P): CA 64.467 64.467 64.627 -0.160 RESID 24 (P): CB 32.182 32.182 31.412 0.770 RESID 25 (Y): N 126.810 126.810 115.148 11.662 RESID 25 (Y): HA 4.310 4.310 4.462 -0.152 RESID 25 (Y): C 178.632 178.632 177.484 1.148 RESID 25 (Y): CA 61.715 61.715 59.776 1.939 RESID 25 (Y): CB 37.776 37.776 37.584 0.192 RESID 25 (Y): H 9.569 9.569 7.467 2.102 RESID 26 (C): N 127.984 127.984 119.960 8.024 RESID 26 (C): HA 4.019 4.019 4.170 -0.151 RESID 26 (C): C 176.642 176.642 176.570 0.072 RESID 26 (C): CA 64.559 64.559 62.225 2.334 RESID 26 (C): CB 28.238 28.238 26.202 2.036 RESID 26 (C): H 9.239 9.239 7.736 1.503 RESID 27 (V): N 121.054 121.054 120.745 0.309 RESID 27 (V): HA 3.587 3.587 3.604 -0.017 RESID 27 (V): C 178.614 178.614 177.122 1.492 RESID 27 (V): CA 66.760 66.760 66.875 -0.115 RESID 27 (V): CB 32.090 32.090 31.909 0.181 RESID 27 (V): H 8.402 8.402 7.803 0.599 RESID 28 (R): N 119.686 119.686 119.363 0.323 RESID 28 (R): HA 3.961 3.961 3.894 0.067 RESID 28 (R): C 178.742 178.742 178.455 0.287 RESID 28 (R): CA 59.606 59.606 59.599 0.007 RESID 28 (R): CB 30.622 30.622 29.740 0.882 RESID 28 (R): H 7.655 7.655 8.079 -0.424 RESID 29 (A): N 122.324 122.324 122.586 -0.262 RESID 29 (A): HA 4.011 4.011 4.034 -0.023 RESID 29 (A): C 178.906 178.906 179.552 -0.646 RESID 29 (A): CA 55.112 55.112 55.248 -0.137 RESID 29 (A): CB 18.607 18.607 18.353 0.254 RESID 29 (A): H 8.175 8.175 8.516 -0.341 RESID 30 (E): N 117.151 117.151 118.505 -1.354 RESID 30 (E): HA 3.537 3.537 3.761 -0.224 RESID 30 (E): C 178.030 178.030 178.761 -0.731 RESID 30 (E): CA 60.615 60.615 59.519 1.096 RESID 30 (E): CB 29.522 29.522 29.307 0.215 RESID 30 (E): H 8.689 8.689 8.542 0.147 RESID 31 (K): N 119.597 119.597 120.494 -0.897 RESID 31 (K): HA 4.036 4.036 3.974 0.062 RESID 31 (K): C 179.746 179.746 178.829 0.917 RESID 31 (K): CA 59.789 59.789 59.468 0.321 RESID 31 (K): CB 32.548 32.548 32.570 -0.022 RESID 31 (K): H 8.359 8.359 7.722 0.637 RESID 32 (L): N 121.147 121.147 121.543 -0.396 RESID 32 (L): HA 4.052 4.052 4.078 -0.026 RESID 32 (L): C 179.198 179.198 178.812 0.386 RESID 32 (L): CA 58.505 58.505 57.836 0.669 RESID 32 (L): CB 42.179 42.179 41.336 0.843 RESID 32 (L): H 7.610 7.610 8.045 -0.435 RESID 33 (L): N 118.120 118.120 118.813 -0.693 RESID 33 (L): HA 3.762 3.762 3.777 -0.015 RESID 33 (L): C 179.234 179.234 178.949 0.285 RESID 33 (L): CA 58.414 58.414 58.539 -0.125 RESID 33 (L): CB 42.454 42.454 41.416 1.038 RESID 33 (L): H 7.904 7.904 8.630 -0.726 RESID 34 (H): N 117.939 117.939 117.884 0.055 RESID 34 (H): HA 4.633 4.633 4.230 0.403 RESID 34 (H): C 176.879 176.879 178.148 -1.269 RESID 34 (H): CA 59.422 59.422 58.740 0.682 RESID 34 (H): CB 30.072 30.072 29.811 0.261 RESID 34 (H): H 8.876 8.876 8.503 0.373 RESID 35 (A): N 118.133 118.133 122.240 -4.107 RESID 35 (A): HA 4.285 4.285 4.220 0.065 RESID 35 (A): C 178.395 178.395 178.944 -0.549 RESID 35 (A): CA 53.185 53.185 54.506 -1.321 RESID 35 (A): CB 18.515 18.515 18.748 -0.233 RESID 35 (A): H 7.229 7.229 8.134 -0.905 RESID 36 (R): N 115.692 115.692 116.771 -1.079 RESID 36 (R): HA 4.442 4.442 4.537 -0.095 RESID 36 (R): C 175.693 175.693 175.460 0.233 RESID 36 (R): CA 54.745 54.745 54.563 0.182 RESID 36 (R): CB 32.548 32.548 29.802 2.746 RESID 36 (R): H 7.647 7.647 8.024 -0.377 RESID 37 (T): N 114.964 114.964 109.050 5.914 RESID 37 (T): HA 4.651 4.651 3.845 0.806 RESID 37 (T): C 170.636 170.636 173.706 -3.070 RESID 37 (T): CA 60.523 60.523 64.195 -3.672 RESID 37 (T): CB 68.870 68.870 66.938 1.932 RESID 37 (T): H 8.087 8.087 7.785 0.302 RESID 38 (K): N 121.835 121.835 123.037 -1.202 RESID 38 (K): HA 4.667 4.667 4.192 0.475 RESID 38 (K): C 178.139 178.139 176.056 2.083 RESID 38 (K): CA 55.295 55.295 55.685 -0.390 RESID 38 (K): CB 32.732 32.732 31.996 0.736 RESID 38 (K): H 8.299 8.299 8.036 0.263 RESID 39 (D): N 128.517 128.517 126.785 1.732 RESID 39 (D): HA 4.883 4.883 4.483 0.400 RESID 39 (D): C 172.754 172.754 175.152 -2.398 RESID 39 (D): CA 54.103 54.103 55.247 -1.144 RESID 39 (D): CB 40.987 40.987 40.664 0.323 RESID 39 (D): H 8.823 8.823 8.465 0.358 RESID 40 (I): N 116.959 116.959 124.186 -7.227 RESID 40 (I): HA 5.273 5.273 4.957 0.316 RESID 40 (I): C 174.470 174.470 175.215 -0.745 RESID 40 (I): CA 57.038 57.038 59.027 -1.989 RESID 40 (I): CB 41.720 41.720 42.085 -0.365 RESID 40 (I): H 7.273 7.273 7.944 -0.671 RESID 41 (T): N 125.545 125.545 121.970 3.575 RESID 41 (T): HA 4.260 4.260 4.618 -0.358 RESID 41 (T): C 171.476 171.476 172.015 -0.539 RESID 41 (T): CA 61.807 61.807 61.347 0.460 RESID 41 (T): CB 72.172 72.172 70.951 1.221 RESID 41 (T): H 8.564 8.564 8.509 0.055 RESID 42 (V): N 126.913 126.913 126.339 0.574 RESID 42 (V): HA 4.243 4.243 4.859 -0.616 RESID 42 (V): C 174.086 174.086 174.240 -0.154 RESID 42 (V): CA 60.248 60.248 59.280 0.968 RESID 42 (V): CB 32.824 32.824 34.178 -1.354 RESID 42 (V): H 8.271 8.271 8.415 -0.144 RESID 43 (H): N 127.392 127.392 128.301 -0.909 RESID 43 (H): HA 4.567 4.567 4.933 -0.366 RESID 43 (H): C 174.543 174.543 174.064 0.479 RESID 43 (H): CA 54.103 54.103 54.624 -0.521 RESID 43 (H): CB 31.815 31.815 30.797 1.018 RESID 43 (H): H 8.829 8.829 8.839 -0.010 RESID 44 (Y): N 126.221 126.221 127.085 -0.864 RESID 44 (Y): HA 5.206 5.206 4.940 0.266 RESID 44 (Y): C 177.865 177.865 177.068 0.797 RESID 44 (Y): CA 57.313 57.313 58.076 -0.763 RESID 44 (Y): CB 35.850 35.850 37.169 -1.319 RESID 44 (Y): H 8.938 8.938 9.189 -0.251 RESID 45 (V): N 120.086 120.086 122.551 -2.465 RESID 45 (V): HA 4.351 4.351 4.028 0.323 RESID 45 (V): C 176.952 176.952 177.154 -0.202 RESID 45 (V): CA 63.917 63.917 64.389 -0.473 RESID 45 (V): CB 31.264 31.264 31.524 -0.261 RESID 45 (V): H 9.037 9.037 8.476 0.561 RESID 46 (D): N 118.427 118.427 120.032 -1.605 RESID 46 (D): HA 4.409 4.409 4.182 0.227 RESID 46 (D): C 176.989 176.989 177.228 -0.239 RESID 46 (D): CA 54.745 54.745 56.822 -2.077 RESID 46 (D): CB 36.859 36.859 40.736 -3.877 RESID 46 (D): H 10.711 10.711 8.037 2.674 RESID 47 (K): N 119.396 119.396 116.808 2.588 RESID 47 (K): HA 4.542 4.542 4.312 0.230 RESID 47 (K): C 176.350 176.350 177.000 -0.650 RESID 47 (K): CA 55.020 55.020 56.310 -1.290 RESID 47 (K): CB 32.640 32.640 33.376 -0.736 RESID 47 (K): H 7.801 7.801 7.909 -0.108 RESID 48 (M): N 118.957 118.957 122.140 -3.183 RESID 48 (M): C 177.500 177.500 177.332 0.168 RESID 48 (M): CA 54.928 54.928 56.316 -1.388 RESID 48 (M): CB 36.492 36.492 33.311 3.181 RESID 48 (M): H 7.331 7.331 7.833 -0.502 RESID 49 (S): HA 4.260 4.260 4.198 0.062 RESID 49 (S): C 176.898 176.898 176.418 0.480 RESID 49 (S): CA 61.899 61.899 61.162 0.737 RESID 50 (E): N 121.350 121.350 121.671 -0.321 RESID 50 (E): HA 4.750 4.750 4.341 0.409 RESID 50 (E): C 176.971 176.971 178.320 -1.349 RESID 50 (E): CA 56.487 56.487 56.886 -0.399 RESID 50 (E): CB 28.238 28.238 29.550 -1.312 RESID 50 (E): H 10.024 10.024 8.631 1.393 RESID 51 (G): N 109.546 109.546 108.177 1.369 RESID 51 (G): C 175.602 175.602 175.665 -0.063 RESID 51 (G): CA 48.875 48.875 47.327 1.548 RESID 51 (G): H 8.124 8.124 8.216 -0.092 RESID 52 (E): N 120.614 120.614 121.368 -0.754 RESID 52 (E): HA 4.202 4.202 4.121 0.081 RESID 52 (E): C 180.056 180.056 178.914 1.142 RESID 52 (E): CA 59.422 59.422 58.989 0.433 RESID 52 (E): CB 28.971 28.971 29.137 -0.166 RESID 52 (E): H 8.821 8.821 8.384 0.437 RESID 53 (Q): N 123.591 123.591 118.411 5.180 RESID 53 (Q): HA 4.144 4.144 4.116 0.028 RESID 53 (Q): C 179.600 179.600 178.682 0.918 RESID 53 (Q): CA 59.056 59.056 58.584 0.472 RESID 53 (Q): CB 27.687 27.687 28.828 -1.141 RESID 53 (Q): H 8.117 8.117 8.306 -0.189 RESID 54 (L): N 120.960 120.960 119.154 1.806 RESID 54 (L): HA 4.011 4.011 4.084 -0.073 RESID 54 (L): C 179.417 179.417 178.730 0.687 RESID 54 (L): CA 57.863 57.863 56.473 1.390 RESID 54 (L): CB 40.436 40.436 40.202 0.235 RESID 54 (L): H 8.249 8.249 7.480 0.769 RESID 55 (R): N 118.038 118.038 120.460 -2.422 RESID 55 (R): HA 3.795 3.795 3.964 -0.169 RESID 55 (R): C 180.439 180.439 178.688 1.751 RESID 55 (R): CA 60.615 60.615 59.792 0.823 RESID 55 (R): CB 29.522 29.522 30.023 -0.501 RESID 55 (R): H 8.402 8.402 8.780 -0.378 RESID 56 (G): N 110.675 110.675 107.692 2.983 RESID 56 (G): C 176.350 176.350 176.167 0.183 RESID 56 (G): CA 47.224 47.224 47.146 0.078 RESID 56 (G): H 8.376 8.376 8.199 0.177 RESID 57 (E): N 124.469 124.469 122.371 2.098 RESID 57 (E): HA 4.077 4.077 4.007 0.070 RESID 57 (E): C 180.184 180.184 179.308 0.876 RESID 57 (E): CA 59.606 59.606 58.958 0.648 RESID 57 (E): CB 29.980 29.980 29.174 0.805 RESID 57 (E): H 8.146 8.146 7.840 0.306 RESID 58 (I): N 121.352 121.352 119.951 1.401 RESID 58 (I): HA 3.687 3.687 3.807 -0.120 RESID 58 (I): C 178.030 178.030 177.790 0.240 RESID 58 (I): CA 65.568 65.568 65.192 0.376 RESID 58 (I): CB 38.327 38.327 37.886 0.441 RESID 58 (I): H 8.201 8.201 7.706 0.495 RESID 59 (Y): N 121.934 121.934 121.108 0.826 RESID 59 (Y): HA 4.135 4.135 4.246 -0.111 RESID 59 (Y): C 178.322 178.322 178.361 -0.039 RESID 59 (Y): CA 61.991 61.991 62.048 -0.057 RESID 59 (Y): CB 37.960 37.960 38.755 -0.796 RESID 59 (Y): H 8.256 8.256 8.265 -0.009 RESID 60 (Q): N 119.694 119.694 117.136 2.558 RESID 60 (Q): HA 3.679 3.679 4.000 -0.321 RESID 60 (Q): C 177.336 177.336 177.237 0.099 RESID 60 (Q): CA 58.780 58.780 58.297 0.483 RESID 60 (Q): CB 28.513 28.513 28.450 0.063 RESID 60 (Q): H 8.512 8.512 8.475 0.037 RESID 61 (A): N 117.444 117.444 119.845 -2.401 RESID 61 (A): HA 3.969 3.969 4.005 -0.036 RESID 61 (A): C 179.180 179.180 178.111 1.069 RESID 61 (A): CA 53.736 53.736 53.553 0.183 RESID 61 (A): CB 19.157 19.157 19.328 -0.172 RESID 61 (A): H 7.749 7.749 7.429 0.320 RESID 62 (Y): N 113.265 113.265 115.110 -1.845 RESID 62 (Y): HA 4.525 4.525 4.402 0.123 RESID 62 (Y): C 175.036 175.036 174.710 0.326 RESID 62 (Y): CA 57.313 57.313 57.279 0.034 RESID 62 (Y): CB 38.969 38.969 39.218 -0.249 RESID 62 (Y): H 7.801 7.801 8.141 -0.340 RESID 63 (K): N 117.584 117.584 116.370 1.214 RESID 63 (K): HA 3.504 3.504 2.826 0.678 RESID 63 (K): C 173.812 173.812 174.233 -0.421 RESID 63 (K): CA 56.671 56.671 56.734 -0.063 RESID 63 (K): CB 28.513 28.513 29.039 -0.526 RESID 63 (K): H 8.098 8.098 7.627 0.471 RESID 64 (H): N 118.618 118.618 116.313 2.305 RESID 64 (H): HA 4.957 4.957 4.795 0.162 RESID 64 (H): C 175.985 175.985 174.326 1.659 RESID 64 (H): CA 55.754 55.754 54.867 0.887 RESID 64 (H): CB 34.933 34.933 33.577 1.356 RESID 64 (H): H 6.524 6.524 7.155 -0.631 RESID 65 (E): N 126.723 126.723 119.406 7.317 RESID 65 (E): HA 4.393 4.393 4.488 -0.095 RESID 65 (E): C 175.346 175.346 176.117 -0.771 RESID 65 (E): CA 56.946 56.946 56.641 0.305 RESID 65 (E): CB 32.273 32.273 31.144 1.129 RESID 65 (E): H 9.188 9.188 8.669 0.519 RESID 66 (T): N 108.043 108.043 112.799 -4.756 RESID 66 (T): HA 4.393 4.393 4.700 -0.307 RESID 66 (T): C 174.579 174.579 172.911 1.668 RESID 66 (T): CA 59.698 59.698 61.885 -2.187 RESID 66 (T): CB 71.071 71.071 71.885 -0.814 RESID 66 (T): H 6.296 6.296 7.597 -1.301 RESID 67 (V): N 112.473 112.473 120.753 -8.280 RESID 67 (V): C 173.027 173.027 173.742 -0.715 RESID 67 (V): CA 58.047 58.047 62.237 -4.190 RESID 67 (V): CB 32.182 32.182 32.297 -0.115 RESID 67 (V): H 7.688 7.688 8.734 -1.046 RESID 68 (P): HA 5.430 5.430 4.428 1.002 RESID 68 (P): C 176.405 176.405 175.471 0.934 RESID 68 (P): CA 61.807 61.807 62.604 -0.797 RESID 68 (P): CB 34.841 34.841 32.426 2.415 RESID 69 (A): N 124.309 124.309 121.324 2.985 RESID 69 (A): HA 4.808 4.808 4.668 0.140 RESID 69 (A): C 175.273 175.273 176.491 -1.218 RESID 69 (A): CA 51.351 51.351 51.320 0.031 RESID 69 (A): CB 21.725 21.725 20.399 1.326 RESID 69 (A): H 8.952 8.952 8.183 0.769 RESID 70 (I): N 124.569 124.569 123.102 1.467 RESID 70 (I): HA 4.550 4.550 4.765 -0.215 RESID 70 (I): C 172.553 172.553 174.124 -1.571 RESID 70 (I): CA 62.082 62.082 60.280 1.802 RESID 70 (I): CB 40.069 40.069 41.089 -1.020 RESID 70 (I): H 8.447 8.447 7.973 0.474 RESID 71 (F): N 127.490 127.490 124.675 2.815 RESID 71 (F): HA 5.223 5.223 5.630 -0.407 RESID 71 (F): C 174.798 174.798 174.908 -0.110 RESID 71 (F): CA 56.121 56.121 56.110 0.011 RESID 71 (F): CB 42.087 42.087 43.242 -1.155 RESID 71 (F): H 9.219 9.219 9.287 -0.068 RESID 72 (I): N 118.614 118.614 122.739 -4.125 RESID 72 (I): HA 5.107 5.107 4.902 0.205 RESID 72 (I): C 177.518 177.518 176.155 1.363 RESID 72 (I): CA 60.523 60.523 60.477 0.045 RESID 72 (I): CB 40.987 40.987 40.336 0.651 RESID 72 (I): H 8.715 8.715 9.162 -0.447 RESID 73 (N): N 129.431 129.431 126.922 2.509 RESID 73 (N): HA 4.667 4.667 4.386 0.281 RESID 73 (N): C 175.273 175.273 175.713 -0.440 RESID 73 (N): CA 54.561 54.561 54.562 -0.001 RESID 73 (N): CB 37.318 37.318 36.914 0.404 RESID 73 (N): H 10.691 10.691 9.517 1.174 RESID 74 (G): N 104.235 104.235 103.316 0.919 RESID 74 (G): C 172.754 172.754 174.221 -1.467 RESID 74 (G): CA 45.022 45.022 45.339 -0.317 RESID 74 (G): H 9.529 9.529 8.966 0.563 RESID 75 (N): N 119.009 119.009 120.196 -1.187 RESID 75 (N): HA 5.098 5.098 5.048 0.050 RESID 75 (N): C 174.269 174.269 174.099 0.170 RESID 75 (N): CA 51.626 51.626 52.314 -0.688 RESID 75 (N): CB 39.978 39.978 39.699 0.279 RESID 75 (N): H 8.116 8.116 8.096 0.020 RESID 76 (F): N 124.901 124.901 123.306 1.595 RESID 76 (F): HA 3.654 3.654 4.578 -0.924 RESID 76 (F): C 175.273 175.273 175.249 0.024 RESID 76 (F): CA 57.863 57.863 57.415 0.448 RESID 76 (F): CB 38.877 38.877 39.953 -1.075 RESID 76 (F): H 9.004 9.004 8.680 0.324 RESID 77 (I): N 126.459 126.459 127.468 -1.009 RESID 77 (I): C 174.506 174.506 173.330 1.176 RESID 77 (I): CA 58.505 58.505 59.680 -1.175 RESID 77 (I): CB 37.410 37.410 41.010 -3.600 RESID 77 (I): H 8.161 8.161 8.280 -0.119 RESID 78 (G): C 172.005 172.005 173.371 -1.366 RESID 78 (G): CA 43.555 43.555 43.684 -0.129 RESID 79 (G): N 109.745 109.745 112.406 -2.661 RESID 79 (G): C 174.981 174.981 174.040 0.941 RESID 79 (G): CA 43.463 43.463 44.636 -1.173 RESID 79 (G): H 9.114 9.114 7.948 1.166 RESID 80 (C): N 120.764 120.764 122.894 -2.130 RESID 80 (C): C 176.533 176.533 175.937 0.596 RESID 80 (C): CA 63.825 63.825 61.244 2.581 RESID 80 (C): CB 26.770 26.770 26.593 0.177 RESID 80 (C): H 8.571 8.571 8.834 -0.263 RESID 81 (S): HA 3.903 3.903 4.055 -0.152 RESID 81 (S): C 177.318 177.318 175.573 1.745 RESID 81 (S): CA 61.440 61.440 61.940 -0.500 RESID 82 (D): N 122.226 122.226 121.238 0.988 RESID 82 (D): HA 4.351 4.351 4.381 -0.030 RESID 82 (D): C 177.993 177.993 178.317 -0.324 RESID 82 (D): CA 57.129 57.129 56.886 0.243 RESID 82 (D): CB 41.537 41.537 40.550 0.987 RESID 82 (D): H 7.060 7.060 8.078 -1.018 RESID 83 (L): N 121.542 121.542 120.669 0.873 RESID 83 (L): HA 3.787 3.787 3.984 -0.197 RESID 83 (L): C 177.957 177.957 178.333 -0.376 RESID 83 (L): CA 57.863 57.863 57.938 -0.075 RESID 83 (L): CB 42.087 42.087 42.007 0.080 RESID 83 (L): H 7.793 7.793 7.779 0.014 RESID 84 (E): N 117.702 117.702 118.695 -0.993 RESID 84 (E): HA 3.820 3.820 3.913 -0.093 RESID 84 (E): C 179.161 179.161 178.828 0.333 RESID 84 (E): CA 59.698 59.698 59.250 0.448 RESID 84 (E): CB 29.522 29.522 29.269 0.253 RESID 84 (E): H 8.432 8.432 8.489 -0.057 RESID 85 (A): N 122.903 122.903 122.168 0.735 RESID 85 (A): HA 4.177 4.177 3.991 0.186 RESID 85 (A): C 179.892 179.892 179.254 0.638 RESID 85 (A): CA 55.295 55.295 55.260 0.035 RESID 85 (A): CB 17.781 17.781 18.373 -0.592 RESID 85 (A): H 7.890 7.890 8.240 -0.350 RESID 86 (L): N 118.087 118.087 118.827 -0.740 RESID 86 (L): HA 4.019 4.019 4.006 0.013 RESID 86 (L): C 179.764 179.764 178.833 0.931 RESID 86 (L): CA 57.680 57.680 57.032 0.648 RESID 86 (L): CB 42.821 42.821 41.507 1.314 RESID 86 (L): H 7.567 7.567 7.565 0.002 RESID 87 (D): N 119.239 119.239 120.158 -0.919 RESID 87 (D): HA 4.501 4.501 4.367 0.134 RESID 87 (D): C 179.563 179.563 179.061 0.502 RESID 87 (D): CA 56.854 56.854 57.312 -0.458 RESID 87 (D): CB 41.996 41.996 40.705 1.291 RESID 87 (D): H 7.985 7.985 7.685 0.300 RESID 88 (K): N 121.741 121.741 119.796 1.945 RESID 88 (K): HA 4.036 4.036 4.135 -0.099 RESID 88 (K): C 178.778 178.778 178.639 0.139 RESID 88 (K): CA 59.147 59.147 58.505 0.642 RESID 88 (K): CB 32.182 32.182 32.521 -0.339 RESID 88 (K): H 8.461 8.461 7.959 0.502 RESID 89 (E): N 115.496 115.496 116.506 -1.010 RESID 89 (E): HA 4.310 4.310 4.346 -0.036 RESID 89 (E): C 176.806 176.806 176.923 -0.117 RESID 89 (E): CA 56.212 56.212 56.077 0.135 RESID 89 (E): CB 30.347 30.347 29.777 0.570 RESID 89 (E): H 7.838 7.838 7.783 0.055 RESID 90 (G): N 108.622 108.622 107.651 0.971 RESID 90 (G): C 175.985 175.985 175.222 0.763 RESID 90 (G): CA 46.215 46.215 46.159 0.056 RESID 90 (G): H 7.992 7.992 7.841 0.151 RESID 91 (K): N 117.355 117.355 120.390 -3.035 RESID 91 (K): HA 4.326 4.326 4.342 -0.016 RESID 91 (K): C 177.518 177.518 177.479 0.039 RESID 91 (K): CA 56.487 56.487 57.335 -0.848 RESID 91 (K): CB 35.117 35.117 32.640 2.477 RESID 91 (K): H 8.047 8.047 8.108 -0.061 RESID 92 (L): N 121.641 121.641 120.678 0.963 RESID 92 (L): HA 3.953 3.953 4.113 -0.160 RESID 92 (L): C 177.518 177.518 177.507 0.011 RESID 92 (L): CA 57.496 57.496 57.918 -0.422 RESID 92 (L): CB 41.170 41.170 41.940 -0.770 RESID 92 (L): H 7.582 7.582 7.594 -0.012 RESID 93 (D): N 118.032 118.032 118.867 -0.835 RESID 93 (D): HA 4.218 4.218 4.448 -0.230 RESID 93 (D): C 179.344 179.344 178.059 1.285 RESID 93 (D): CA 57.955 57.955 57.027 0.928 RESID 93 (D): CB 39.886 39.886 40.386 -0.500 RESID 93 (D): H 8.194 8.194 8.528 -0.334 RESID 94 (G): N 107.012 107.012 108.106 -1.094 RESID 94 (G): C 176.368 176.368 175.257 1.111 RESID 94 (G): CA 46.398 46.398 46.053 0.345 RESID 94 (G): H 8.271 8.271 7.974 0.297 RESID 95 (L): N 120.472 120.472 119.878 0.594 RESID 95 (L): HA 4.252 4.252 4.299 -0.047 RESID 95 (L): C 178.285 178.285 176.754 1.531 RESID 95 (L): CA 56.487 56.487 56.136 0.351 RESID 95 (L): CB 42.729 42.729 42.668 0.061 RESID 95 (L): H 7.475 7.475 7.572 -0.097 RESID 96 (L): N 116.181 116.181 117.068 -0.887 RESID 96 (L): HA 4.260 4.260 4.581 -0.321 RESID 96 (L): C 176.186 176.186 175.638 0.548 RESID 96 (L): CA 54.561 54.561 53.782 0.779 RESID 96 (L): CB 42.271 42.271 44.420 -2.149 RESID 96 (L): H 7.394 7.394 7.379 0.015 N HA C CA CB H RESID 6 (I): 1.627 -0.126 0.126 0.428 0.164 0.818 RESID 7 (A): -0.553 -0.036 0.002 0.188 0.330 -0.436 RESID 8 (S): -3.392 0.050 0.483 -1.079 -0.090 -0.022 RESID 9 (M): 0.706 -0.108 2.318 0.496 2.437 0.076 RESID 10 (I): -2.604 -0.086 -2.592 2.949 1.982 0.476 RESID 11 (K): -1.809 0.141 -0.093 -1.861 0.243 -0.702 RESID 12 (G): -0.874 ----- -1.918 1.007 ----- -0.371 RESID 13 (N): -1.148 -0.377 -0.613 -2.143 -0.079 -0.189 RESID 14 (K): 0.779 -0.070 0.392 1.044 -1.730 -0.091 RESID 15 (V): 0.430 -0.074 0.074 -0.501 -2.220 0.106 RESID 16 (V): 1.740 -0.140 -0.742 0.543 -0.319 -0.049 RESID 17 (V): 3.074 -0.142 -0.694 -0.244 -0.132 -0.437 RESID 18 (F): 1.687 -0.144 0.186 0.970 -3.113 -0.098 RESID 19 (S): 4.995 0.491 1.275 0.512 3.703 0.133 RESID 20 (W): 1.251 0.819 2.762 -2.385 0.888 -0.207 RESID 21 (V): 0.610 ----- 0.801 2.688 -0.273 1.841 RESID 22 (T): ----- -0.039 0.724 -1.058 -0.169 ----- RESID 23 (C): 0.630 ----- 1.038 0.785 2.763 -1.621 RESID 24 (P): ----- 0.109 3.715 -0.160 0.770 ----- RESID 25 (Y): 11.662 -0.152 1.148 1.939 0.192 2.102 RESID 26 (C): 8.024 -0.151 0.072 2.334 2.036 1.503 RESID 27 (V): 0.309 -0.017 1.492 -0.115 0.181 0.599 RESID 28 (R): 0.323 0.067 0.287 0.007 0.882 -0.424 RESID 29 (A): -0.262 -0.023 -0.646 -0.137 0.254 -0.341 RESID 30 (E): -1.354 -0.224 -0.731 1.096 0.215 0.147 RESID 31 (K): -0.897 0.062 0.917 0.321 -0.022 0.637 RESID 32 (L): -0.396 -0.026 0.386 0.669 0.843 -0.435 RESID 33 (L): -0.693 -0.015 0.285 -0.125 1.038 -0.726 RESID 34 (H): 0.055 0.403 -1.269 0.682 0.261 0.373 RESID 35 (A): -4.107 0.065 -0.549 -1.321 -0.233 -0.905 RESID 36 (R): -1.079 -0.095 0.233 0.182 2.746 -0.377 RESID 37 (T): 5.914 0.806 -3.070 -3.672 1.932 0.302 RESID 38 (K): -1.202 0.475 2.083 -0.390 0.736 0.263 RESID 39 (D): 1.732 0.400 -2.398 -1.144 0.323 0.358 RESID 40 (I): -7.227 0.316 -0.745 -1.989 -0.365 -0.671 RESID 41 (T): 3.575 -0.358 -0.539 0.460 1.221 0.055 RESID 42 (V): 0.574 -0.616 -0.154 0.968 -1.354 -0.144 RESID 43 (H): -0.909 -0.366 0.479 -0.521 1.018 -0.010 RESID 44 (Y): -0.864 0.266 0.797 -0.763 -1.319 -0.251 RESID 45 (V): -2.465 0.323 -0.202 -0.473 -0.261 0.561 RESID 46 (D): -1.605 0.227 -0.239 -2.077 -3.877 2.674 RESID 47 (K): 2.588 0.230 -0.650 -1.290 -0.736 -0.108 RESID 48 (M): -3.183 ----- 0.168 -1.388 3.181 -0.502 RESID 49 (S): ----- 0.062 0.480 0.737 ----- ----- RESID 50 (E): -0.321 0.409 -1.349 -0.399 -1.312 1.393 RESID 51 (G): 1.369 ----- -0.063 1.548 ----- -0.092 RESID 52 (E): -0.754 0.081 1.142 0.433 -0.166 0.437 RESID 53 (Q): 5.180 0.028 0.918 0.472 -1.141 -0.189 RESID 54 (L): 1.806 -0.073 0.687 1.390 0.235 0.769 RESID 55 (R): -2.422 -0.169 1.751 0.823 -0.501 -0.378 RESID 56 (G): 2.983 ----- 0.183 0.078 ----- 0.177 RESID 57 (E): 2.098 0.070 0.876 0.648 0.805 0.306 RESID 58 (I): 1.401 -0.120 0.240 0.376 0.441 0.495 RESID 59 (Y): 0.826 -0.111 -0.039 -0.057 -0.796 -0.009 RESID 60 (Q): 2.558 -0.321 0.099 0.483 0.063 0.037 RESID 61 (A): -2.401 -0.036 1.069 0.183 -0.172 0.320 RESID 62 (Y): -1.845 0.123 0.326 0.034 -0.249 -0.340 RESID 63 (K): 1.214 0.678 -0.421 -0.063 -0.526 0.471 RESID 64 (H): 2.305 0.162 1.659 0.887 1.356 -0.631 RESID 65 (E): 7.317 -0.095 -0.771 0.305 1.129 0.519 RESID 66 (T): -4.756 -0.307 1.668 -2.187 -0.814 -1.301 RESID 67 (V): -8.280 ----- -0.715 -4.190 -0.115 -1.046 RESID 68 (P): ----- 1.002 0.934 -0.797 2.415 ----- RESID 69 (A): 2.985 0.140 -1.218 0.031 1.326 0.769 RESID 70 (I): 1.467 -0.215 -1.571 1.802 -1.020 0.474 RESID 71 (F): 2.815 -0.407 -0.110 0.011 -1.155 -0.068 RESID 72 (I): -4.125 0.205 1.363 0.045 0.651 -0.447 RESID 73 (N): 2.509 0.281 -0.440 -0.001 0.404 1.174 RESID 74 (G): 0.919 ----- -1.467 -0.317 ----- 0.563 RESID 75 (N): -1.187 0.050 0.170 -0.688 0.279 0.020 RESID 76 (F): 1.595 -0.924 0.024 0.448 -1.075 0.324 RESID 77 (I): -1.009 ----- 1.176 -1.175 -3.600 -0.119 RESID 78 (G): ----- ----- -1.366 -0.129 ----- ----- RESID 79 (G): -2.661 ----- 0.941 -1.173 ----- 1.166 RESID 80 (C): -2.130 ----- 0.596 2.581 0.177 -0.263 RESID 81 (S): ----- -0.152 1.745 -0.500 ----- ----- RESID 82 (D): 0.988 -0.030 -0.324 0.243 0.987 -1.018 RESID 83 (L): 0.873 -0.197 -0.376 -0.075 0.080 0.014 RESID 84 (E): -0.993 -0.093 0.333 0.448 0.253 -0.057 RESID 85 (A): 0.735 0.186 0.638 0.035 -0.592 -0.350 RESID 86 (L): -0.740 0.013 0.931 0.648 1.314 0.002 RESID 87 (D): -0.919 0.134 0.502 -0.458 1.291 0.300 RESID 88 (K): 1.945 -0.099 0.139 0.642 -0.339 0.502 RESID 89 (E): -1.010 -0.036 -0.117 0.135 0.570 0.055 RESID 90 (G): 0.971 ----- 0.763 0.056 ----- 0.151 RESID 91 (K): -3.035 -0.016 0.039 -0.848 2.477 -0.061 RESID 92 (L): 0.963 -0.160 0.011 -0.422 -0.770 -0.012 RESID 93 (D): -0.835 -0.230 1.285 0.928 -0.500 -0.334 RESID 94 (G): -1.094 ----- 1.111 0.345 ----- 0.297 RESID 95 (L): 0.594 -0.047 1.531 0.351 0.061 -0.097 RESID 96 (L): -0.887 -0.321 0.548 0.779 -2.149 0.015 DATA CS_STAT_INFO N RMS: 2.929 ppm Count: 85 Average Difference: -0.267 +/- 2.934 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 94 Average Difference: -0.045 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 1.112 ppm Count: 92 Average Difference: -0.221 +/- 1.096 ppm DATA CS_STAT_INFO CA RMS: 1.206 ppm Count: 92 Average Difference: -0.026 +/- 1.213 ppm DATA CS_STAT_INFO CB RMS: 1.373 ppm Count: 82 Average Difference: -0.144 +/- 1.374 ppm DATA CS_STAT_INFO HN RMS: 0.681 ppm Count: 85 Average Difference: -0.092 +/- 0.678 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 5 (S): HA 4.492 4.492 4.764 -0.272 RESID 5 (S): C 176.496 176.496 176.085 0.411 RESID 5 (S): CA 59.422 59.422 56.529 2.893 RESID 5 (S): CB 64.100 64.100 65.620 -1.520 RESID 6 (I): N 120.626 120.626 119.812 0.814 RESID 6 (I): HA 3.811 3.811 3.938 -0.127 RESID 6 (I): C 176.952 176.952 177.352 -0.400 RESID 6 (I): CA 64.100 64.100 63.889 0.211 RESID 6 (I): CB 37.410 37.410 37.452 -0.042 RESID 6 (I): H 9.168 9.168 8.392 0.776 RESID 7 (A): N 122.320 122.320 123.547 -1.227 RESID 7 (A): HA 3.894 3.894 3.961 -0.067 RESID 7 (A): C 179.837 179.837 179.815 0.022 RESID 7 (A): CA 55.203 55.203 54.939 0.264 RESID 7 (A): CB 18.148 18.148 17.769 0.379 RESID 7 (A): H 7.882 7.882 8.211 -0.329 RESID 8 (S): N 110.329 110.329 113.544 -3.215 RESID 8 (S): HA 4.227 4.227 4.193 0.034 RESID 8 (S): C 177.409 177.409 176.034 1.375 RESID 8 (S): CA 60.156 60.156 61.347 -1.191 RESID 8 (S): CB 62.908 62.908 63.091 -0.183 RESID 8 (S): H 7.647 7.647 7.767 -0.120 RESID 9 (M): N 122.133 122.133 118.477 3.656 RESID 9 (M): HA 4.127 4.127 4.190 -0.063 RESID 9 (M): C 180.841 180.841 177.891 2.950 RESID 9 (M): CA 59.147 59.147 58.825 0.322 RESID 9 (M): CB 35.025 35.025 32.874 2.151 RESID 9 (M): H 7.787 7.787 7.651 0.136 RESID 10 (I): N 115.009 115.009 116.935 -1.926 RESID 10 (I): HA 3.762 3.762 3.852 -0.090 RESID 10 (I): C 174.981 174.981 177.611 -2.630 RESID 10 (I): CA 65.293 65.293 63.466 1.827 RESID 10 (I): CB 37.776 37.776 37.211 0.565 RESID 10 (I): H 8.315 8.315 7.238 1.077 RESID 11 (K): N 117.153 117.153 118.155 -1.002 RESID 11 (K): HA 4.509 4.509 4.361 0.148 RESID 11 (K): C 177.774 177.774 177.512 0.262 RESID 11 (K): CA 55.479 55.479 56.951 -1.472 RESID 11 (K): CB 32.273 32.273 31.864 0.409 RESID 11 (K): H 6.877 6.877 7.534 -0.657 RESID 12 (G): N 106.134 106.134 107.255 -1.121 RESID 12 (G): C 172.553 172.553 174.721 -2.168 RESID 12 (G): CA 46.306 46.306 45.260 1.046 RESID 12 (G): H 7.757 7.757 7.995 -0.238 RESID 13 (N): N 115.402 115.402 117.014 -1.612 RESID 13 (N): HA 4.592 4.592 4.931 -0.339 RESID 13 (N): C 174.068 174.068 174.304 -0.236 RESID 13 (N): CA 50.159 50.159 51.890 -1.731 RESID 13 (N): CB 40.895 40.895 41.218 -0.323 RESID 13 (N): H 7.214 7.214 7.726 -0.512 RESID 14 (K): N 122.033 122.033 121.296 0.737 RESID 14 (K): HA 4.069 4.069 4.354 -0.285 RESID 14 (K): C 176.533 176.533 176.097 0.436 RESID 14 (K): CA 59.973 59.973 58.798 1.175 RESID 14 (K): CB 31.540 31.540 33.478 -1.938 RESID 14 (K): H 8.351 8.351 8.571 -0.220 RESID 15 (V): N 117.450 117.450 117.655 -0.205 RESID 15 (V): HA 5.024 5.024 5.127 -0.103 RESID 15 (V): C 174.543 174.543 174.520 0.023 RESID 15 (V): CA 60.340 60.340 60.067 0.273 RESID 15 (V): CB 32.732 32.732 33.997 -1.265 RESID 15 (V): H 8.021 8.021 7.773 0.248 RESID 16 (V): N 128.604 128.604 127.088 1.516 RESID 16 (V): HA 4.891 4.891 5.045 -0.154 RESID 16 (V): C 173.922 173.922 174.424 -0.502 RESID 16 (V): CA 61.349 61.349 60.393 0.956 RESID 16 (V): CB 35.208 35.208 35.220 -0.012 RESID 16 (V): H 8.909 8.909 9.078 -0.169 RESID 17 (V): N 126.814 126.814 125.074 1.740 RESID 17 (V): HA 5.015 5.015 4.980 0.035 RESID 17 (V): C 173.593 173.593 174.397 -0.804 RESID 17 (V): CA 59.881 59.881 60.200 -0.319 RESID 17 (V): CB 35.483 35.483 35.726 -0.243 RESID 17 (V): H 8.359 8.359 8.908 -0.549 RESID 18 (F): N 125.697 125.697 124.700 0.997 RESID 18 (F): HA 5.414 5.414 5.372 0.042 RESID 18 (F): C 175.364 175.364 175.164 0.200 RESID 18 (F): CA 57.129 57.129 56.299 0.830 RESID 18 (F): CB 39.336 39.336 41.254 -1.917 RESID 18 (F): H 9.015 9.015 9.033 -0.018 RESID 19 (S): N 120.570 120.570 116.319 4.251 RESID 19 (S): HA 5.215 5.215 4.892 0.323 RESID 19 (S): C 173.539 173.539 172.949 0.590 RESID 19 (S): CA 57.863 57.863 56.821 1.042 RESID 19 (S): CB 69.512 69.512 65.691 3.821 RESID 19 (S): H 9.137 9.137 8.932 0.205 RESID 20 (W): N 122.520 122.520 121.983 0.537 RESID 20 (W): HA 5.945 5.945 4.961 0.984 RESID 20 (W): C 178.030 178.030 174.118 3.912 RESID 20 (W): CA 54.011 54.011 57.388 -3.377 RESID 20 (W): CB 33.190 33.190 33.001 0.189 RESID 20 (W): H 8.520 8.520 8.108 0.412 RESID 21 (V): N 124.864 124.864 122.682 2.182 RESID 21 (V): C 177.208 177.208 176.342 0.866 RESID 21 (V): CA 65.384 65.384 62.856 2.528 RESID 21 (V): CB 32.273 32.273 32.279 -0.006 RESID 21 (V): H 9.956 9.956 7.859 2.097 RESID 22 (T): HA 4.542 4.542 4.537 0.005 RESID 22 (T): C 174.269 174.269 173.446 0.823 RESID 22 (T): CA 60.982 60.982 62.169 -1.187 RESID 22 (T): CB 69.237 69.237 69.542 -0.305 RESID 23 (C): N 127.689 127.689 126.858 0.831 RESID 23 (C): C 175.054 175.054 173.463 1.591 RESID 23 (C): CA 56.396 56.396 56.097 0.299 RESID 23 (C): CB 32.273 32.273 29.627 2.646 RESID 23 (C): H 7.013 7.013 8.540 -1.527 RESID 24 (P): HA 4.301 4.301 4.320 -0.019 RESID 24 (P): C 180.202 180.202 176.590 3.612 RESID 24 (P): CA 64.467 64.467 64.403 0.064 RESID 24 (P): CB 32.182 32.182 31.346 0.836 RESID 25 (Y): N 126.810 126.810 117.619 9.191 RESID 25 (Y): HA 4.310 4.310 4.431 -0.121 RESID 25 (Y): C 178.632 178.632 177.779 0.853 RESID 25 (Y): CA 61.715 61.715 60.078 1.637 RESID 25 (Y): CB 37.776 37.776 37.563 0.213 RESID 25 (Y): H 9.569 9.569 7.466 2.103 RESID 26 (C): N 127.984 127.984 119.401 8.583 RESID 26 (C): HA 4.019 4.019 4.153 -0.134 RESID 26 (C): C 176.642 176.642 176.831 -0.189 RESID 26 (C): CA 64.559 64.559 64.475 0.084 RESID 26 (C): CB 28.238 28.238 26.774 1.464 RESID 26 (C): H 9.239 9.239 8.230 1.009 RESID 27 (V): N 121.054 121.054 120.364 0.690 RESID 27 (V): HA 3.587 3.587 3.552 0.035 RESID 27 (V): C 178.614 178.614 177.401 1.213 RESID 27 (V): CA 66.760 66.760 66.790 -0.030 RESID 27 (V): CB 32.090 32.090 31.907 0.183 RESID 27 (V): H 8.402 8.402 7.849 0.553 RESID 28 (R): N 119.686 119.686 118.763 0.923 RESID 28 (R): HA 3.961 3.961 3.963 -0.002 RESID 28 (R): C 178.742 178.742 178.569 0.173 RESID 28 (R): CA 59.606 59.606 59.528 0.078 RESID 28 (R): CB 30.622 30.622 29.855 0.767 RESID 28 (R): H 7.655 7.655 8.282 -0.627 RESID 29 (A): N 122.324 122.324 122.558 -0.234 RESID 29 (A): HA 4.011 4.011 4.157 -0.146 RESID 29 (A): C 178.906 178.906 179.584 -0.678 RESID 29 (A): CA 55.112 55.112 54.938 0.174 RESID 29 (A): CB 18.607 18.607 18.473 0.134 RESID 29 (A): H 8.175 8.175 7.935 0.240 RESID 30 (E): N 117.151 117.151 118.653 -1.502 RESID 30 (E): HA 3.537 3.537 3.917 -0.380 RESID 30 (E): C 178.030 178.030 179.137 -1.107 RESID 30 (E): CA 60.615 60.615 59.567 1.048 RESID 30 (E): CB 29.522 29.522 29.465 0.057 RESID 30 (E): H 8.689 8.689 8.524 0.165 RESID 31 (K): N 119.597 119.597 120.081 -0.484 RESID 31 (K): HA 4.036 4.036 4.032 0.004 RESID 31 (K): C 179.746 179.746 178.536 1.210 RESID 31 (K): CA 59.789 59.789 59.666 0.123 RESID 31 (K): CB 32.548 32.548 32.567 -0.019 RESID 31 (K): H 8.359 8.359 8.228 0.131 RESID 32 (L): N 121.147 121.147 121.441 -0.294 RESID 32 (L): HA 4.052 4.052 4.071 -0.019 RESID 32 (L): C 179.198 179.198 178.916 0.282 RESID 32 (L): CA 58.505 58.505 57.834 0.672 RESID 32 (L): CB 42.179 42.179 41.283 0.896 RESID 32 (L): H 7.610 7.610 7.714 -0.104 RESID 33 (L): N 118.120 118.120 118.419 -0.299 RESID 33 (L): HA 3.762 3.762 3.799 -0.037 RESID 33 (L): C 179.234 179.234 178.972 0.262 RESID 33 (L): CA 58.414 58.414 58.513 -0.099 RESID 33 (L): CB 42.454 42.454 41.401 1.053 RESID 33 (L): H 7.904 7.904 8.576 -0.672 RESID 34 (H): N 117.939 117.939 117.901 0.038 RESID 34 (H): HA 4.633 4.633 4.284 0.349 RESID 34 (H): C 176.879 176.879 178.070 -1.191 RESID 34 (H): CA 59.422 59.422 59.451 -0.029 RESID 34 (H): CB 30.072 30.072 29.989 0.083 RESID 34 (H): H 8.876 8.876 7.965 0.911 RESID 35 (A): N 118.133 118.133 122.037 -3.904 RESID 35 (A): HA 4.285 4.285 4.185 0.100 RESID 35 (A): C 178.395 178.395 178.792 -0.397 RESID 35 (A): CA 53.185 53.185 54.581 -1.396 RESID 35 (A): CB 18.515 18.515 18.821 -0.306 RESID 35 (A): H 7.229 7.229 8.348 -1.119 RESID 36 (R): N 115.692 115.692 115.662 0.030 RESID 36 (R): HA 4.442 4.442 4.747 -0.305 RESID 36 (R): C 175.693 175.693 175.233 0.460 RESID 36 (R): CA 54.745 54.745 53.566 1.179 RESID 36 (R): CB 32.548 32.548 29.617 2.931 RESID 36 (R): H 7.647 7.647 7.763 -0.116 RESID 37 (T): N 114.964 114.964 110.435 4.529 RESID 37 (T): HA 4.651 4.651 3.782 0.869 RESID 37 (T): C 170.636 170.636 173.455 -2.819 RESID 37 (T): CA 60.523 60.523 63.324 -2.800 RESID 37 (T): CB 68.870 68.870 67.140 1.730 RESID 37 (T): H 8.087 8.087 7.823 0.264 RESID 38 (K): N 121.835 121.835 122.035 -0.200 RESID 38 (K): HA 4.667 4.667 4.202 0.465 RESID 38 (K): C 178.139 178.139 175.814 2.325 RESID 38 (K): CA 55.295 55.295 55.453 -0.158 RESID 38 (K): CB 32.732 32.732 32.383 0.349 RESID 38 (K): H 8.299 8.299 8.077 0.222 RESID 39 (D): N 128.517 128.517 126.166 2.351 RESID 39 (D): HA 4.883 4.883 4.527 0.356 RESID 39 (D): C 172.754 172.754 174.907 -2.153 RESID 39 (D): CA 54.103 54.103 54.406 -0.303 RESID 39 (D): CB 40.987 40.987 40.795 0.192 RESID 39 (D): H 8.823 8.823 8.556 0.267 RESID 40 (I): N 116.959 116.959 124.302 -7.343 RESID 40 (I): HA 5.273 5.273 4.900 0.373 RESID 40 (I): C 174.470 174.470 174.680 -0.210 RESID 40 (I): CA 57.038 57.038 59.181 -2.143 RESID 40 (I): CB 41.720 41.720 41.806 -0.086 RESID 40 (I): H 7.273 7.273 7.689 -0.416 RESID 41 (T): N 125.545 125.545 124.145 1.400 RESID 41 (T): HA 4.260 4.260 4.754 -0.494 RESID 41 (T): C 171.476 171.476 172.355 -0.879 RESID 41 (T): CA 61.807 61.807 61.454 0.353 RESID 41 (T): CB 72.172 72.172 70.780 1.392 RESID 41 (T): H 8.564 8.564 8.697 -0.133 RESID 42 (V): N 126.913 126.913 127.046 -0.133 RESID 42 (V): HA 4.243 4.243 4.960 -0.717 RESID 42 (V): C 174.086 174.086 174.520 -0.434 RESID 42 (V): CA 60.248 60.248 59.494 0.754 RESID 42 (V): CB 32.824 32.824 34.321 -1.497 RESID 42 (V): H 8.271 8.271 8.515 -0.244 RESID 43 (H): N 127.392 127.392 129.046 -1.654 RESID 43 (H): HA 4.567 4.567 5.062 -0.495 RESID 43 (H): C 174.543 174.543 173.587 0.956 RESID 43 (H): CA 54.103 54.103 53.892 0.211 RESID 43 (H): CB 31.815 31.815 32.974 -1.159 RESID 43 (H): H 8.829 8.829 9.053 -0.224 RESID 44 (Y): N 126.221 126.221 127.094 -0.873 RESID 44 (Y): HA 5.206 5.206 4.984 0.222 RESID 44 (Y): C 177.865 177.865 176.987 0.878 RESID 44 (Y): CA 57.313 57.313 57.113 0.200 RESID 44 (Y): CB 35.850 35.850 37.849 -1.999 RESID 44 (Y): H 8.938 8.938 9.319 -0.381 RESID 45 (V): N 120.086 120.086 120.739 -0.653 RESID 45 (V): HA 4.351 4.351 3.591 0.760 RESID 45 (V): C 176.952 176.952 176.804 0.148 RESID 45 (V): CA 63.917 63.917 64.332 -0.415 RESID 45 (V): CB 31.264 31.264 31.266 -0.002 RESID 45 (V): H 9.037 9.037 7.942 1.095 RESID 46 (D): N 118.427 118.427 119.617 -1.190 RESID 46 (D): HA 4.409 4.409 4.419 -0.010 RESID 46 (D): C 176.989 176.989 177.239 -0.250 RESID 46 (D): CA 54.745 54.745 56.316 -1.571 RESID 46 (D): CB 36.859 36.859 40.724 -3.865 RESID 46 (D): H 10.711 10.711 8.668 2.043 RESID 47 (K): N 119.396 119.396 117.796 1.600 RESID 47 (K): HA 4.542 4.542 4.293 0.249 RESID 47 (K): C 176.350 176.350 177.237 -0.887 RESID 47 (K): CA 55.020 55.020 56.994 -1.974 RESID 47 (K): CB 32.640 32.640 33.171 -0.531 RESID 47 (K): H 7.801 7.801 7.936 -0.135 RESID 48 (M): N 118.957 118.957 117.069 1.888 RESID 48 (M): C 177.500 177.500 177.721 -0.221 RESID 48 (M): CA 54.928 54.928 54.372 0.556 RESID 48 (M): CB 36.492 36.492 33.864 2.628 RESID 48 (M): H 7.331 7.331 7.868 -0.537 RESID 49 (S): HA 4.260 4.260 4.219 0.041 RESID 49 (S): C 176.898 176.898 176.611 0.287 RESID 49 (S): CA 61.899 61.899 61.546 0.353 RESID 50 (E): N 121.350 121.350 121.597 -0.247 RESID 50 (E): HA 4.750 4.750 4.261 0.489 RESID 50 (E): C 176.971 176.971 179.012 -2.041 RESID 50 (E): CA 56.487 56.487 57.515 -1.028 RESID 50 (E): CB 28.238 28.238 29.518 -1.280 RESID 50 (E): H 10.024 10.024 8.046 1.978 RESID 51 (G): N 109.546 109.546 108.498 1.048 RESID 51 (G): C 175.602 175.602 175.781 -0.179 RESID 51 (G): CA 48.875 48.875 47.085 1.790 RESID 51 (G): H 8.124 8.124 8.066 0.058 RESID 52 (E): N 120.614 120.614 120.773 -0.159 RESID 52 (E): HA 4.202 4.202 4.045 0.157 RESID 52 (E): C 180.056 180.056 178.922 1.134 RESID 52 (E): CA 59.422 59.422 59.369 0.053 RESID 52 (E): CB 28.971 28.971 29.083 -0.112 RESID 52 (E): H 8.821 8.821 7.892 0.929 RESID 53 (Q): N 123.591 123.591 119.420 4.171 RESID 53 (Q): HA 4.144 4.144 4.138 0.006 RESID 53 (Q): C 179.600 179.600 178.449 1.151 RESID 53 (Q): CA 59.056 59.056 58.603 0.453 RESID 53 (Q): CB 27.687 27.687 28.781 -1.094 RESID 53 (Q): H 8.117 8.117 8.002 0.115 RESID 54 (L): N 120.960 120.960 119.511 1.449 RESID 54 (L): HA 4.011 4.011 4.077 -0.066 RESID 54 (L): C 179.417 179.417 178.987 0.430 RESID 54 (L): CA 57.863 57.863 56.788 1.075 RESID 54 (L): CB 40.436 40.436 40.807 -0.371 RESID 54 (L): H 8.249 8.249 7.441 0.808 RESID 55 (R): N 118.038 118.038 120.186 -2.148 RESID 55 (R): HA 3.795 3.795 3.877 -0.082 RESID 55 (R): C 180.439 180.439 178.485 1.954 RESID 55 (R): CA 60.615 60.615 59.710 0.905 RESID 55 (R): CB 29.522 29.522 29.876 -0.354 RESID 55 (R): H 8.402 8.402 8.727 -0.325 RESID 56 (G): N 110.675 110.675 106.586 4.089 RESID 56 (G): C 176.350 176.350 176.066 0.284 RESID 56 (G): CA 47.224 47.224 46.999 0.225 RESID 56 (G): H 8.376 8.376 7.934 0.442 RESID 57 (E): N 124.469 124.469 122.312 2.157 RESID 57 (E): HA 4.077 4.077 4.036 0.041 RESID 57 (E): C 180.184 180.184 179.038 1.146 RESID 57 (E): CA 59.606 59.606 58.795 0.811 RESID 57 (E): CB 29.980 29.980 29.140 0.840 RESID 57 (E): H 8.146 8.146 7.603 0.543 RESID 58 (I): N 121.352 121.352 120.105 1.247 RESID 58 (I): HA 3.687 3.687 3.808 -0.121 RESID 58 (I): C 178.030 178.030 177.957 0.073 RESID 58 (I): CA 65.568 65.568 65.332 0.237 RESID 58 (I): CB 38.327 38.327 37.786 0.541 RESID 58 (I): H 8.201 8.201 7.443 0.758 RESID 59 (Y): N 121.934 121.934 120.787 1.147 RESID 59 (Y): HA 4.135 4.135 4.319 -0.184 RESID 59 (Y): C 178.322 178.322 178.379 -0.057 RESID 59 (Y): CA 61.991 61.991 61.945 0.046 RESID 59 (Y): CB 37.960 37.960 38.725 -0.765 RESID 59 (Y): H 8.256 8.256 8.197 0.059 RESID 60 (Q): N 119.694 119.694 118.305 1.389 RESID 60 (Q): HA 3.679 3.679 3.917 -0.238 RESID 60 (Q): C 177.336 177.336 177.655 -0.319 RESID 60 (Q): CA 58.780 58.780 58.585 0.195 RESID 60 (Q): CB 28.513 28.513 28.717 -0.204 RESID 60 (Q): H 8.512 8.512 8.093 0.419 RESID 61 (A): N 117.444 117.444 120.092 -2.648 RESID 61 (A): HA 3.969 3.969 3.914 0.055 RESID 61 (A): C 179.180 179.180 178.051 1.129 RESID 61 (A): CA 53.736 53.736 53.657 0.079 RESID 61 (A): CB 19.157 19.157 18.765 0.392 RESID 61 (A): H 7.749 7.749 7.399 0.350 RESID 62 (Y): N 113.265 113.265 113.214 0.051 RESID 62 (Y): HA 4.525 4.525 4.704 -0.179 RESID 62 (Y): C 175.036 175.036 175.307 -0.271 RESID 62 (Y): CA 57.313 57.313 56.635 0.679 RESID 62 (Y): CB 38.969 38.969 38.704 0.265 RESID 62 (Y): H 7.801 7.801 7.605 0.196 RESID 63 (K): N 117.584 117.584 115.109 2.475 RESID 63 (K): HA 3.504 3.504 3.158 0.346 RESID 63 (K): C 173.812 173.812 174.636 -0.824 RESID 63 (K): CA 56.671 56.671 57.053 -0.382 RESID 63 (K): CB 28.513 28.513 29.261 -0.748 RESID 63 (K): H 8.098 8.098 7.889 0.209 RESID 64 (H): N 118.618 118.618 116.008 2.610 RESID 64 (H): HA 4.957 4.957 4.608 0.349 RESID 64 (H): C 175.985 175.985 174.274 1.711 RESID 64 (H): CA 55.754 55.754 55.067 0.687 RESID 64 (H): CB 34.933 34.933 33.788 1.145 RESID 64 (H): H 6.524 6.524 7.014 -0.490 RESID 65 (E): N 126.723 126.723 119.799 6.924 RESID 65 (E): HA 4.393 4.393 4.466 -0.073 RESID 65 (E): C 175.346 175.346 175.895 -0.549 RESID 65 (E): CA 56.946 56.946 56.594 0.352 RESID 65 (E): CB 32.273 32.273 31.125 1.149 RESID 65 (E): H 9.188 9.188 8.555 0.633 RESID 66 (T): N 108.043 108.043 113.086 -5.043 RESID 66 (T): HA 4.393 4.393 4.776 -0.383 RESID 66 (T): C 174.579 174.579 172.799 1.780 RESID 66 (T): CA 59.698 59.698 61.666 -1.968 RESID 66 (T): CB 71.071 71.071 71.088 -0.018 RESID 66 (T): H 6.296 6.296 7.559 -1.263 RESID 67 (V): N 112.473 112.473 118.336 -5.863 RESID 67 (V): C 173.027 173.027 174.301 -1.274 RESID 67 (V): CA 58.047 58.047 62.298 -4.251 RESID 67 (V): CB 32.182 32.182 31.279 0.903 RESID 67 (V): H 7.688 7.688 8.591 -0.903 RESID 68 (P): HA 5.430 5.430 4.491 0.939 RESID 68 (P): C 176.405 176.405 175.786 0.619 RESID 68 (P): CA 61.807 61.807 62.547 -0.740 RESID 68 (P): CB 34.841 34.841 32.370 2.471 RESID 69 (A): N 124.309 124.309 121.478 2.831 RESID 69 (A): HA 4.808 4.808 4.739 0.069 RESID 69 (A): C 175.273 175.273 176.393 -1.120 RESID 69 (A): CA 51.351 51.351 51.465 -0.114 RESID 69 (A): CB 21.725 21.725 20.319 1.406 RESID 69 (A): H 8.952 8.952 7.915 1.037 RESID 70 (I): N 124.569 124.569 123.132 1.437 RESID 70 (I): HA 4.550 4.550 4.874 -0.324 RESID 70 (I): C 172.553 172.553 174.156 -1.603 RESID 70 (I): CA 62.082 62.082 60.316 1.766 RESID 70 (I): CB 40.069 40.069 41.265 -1.196 RESID 70 (I): H 8.447 8.447 8.497 -0.050 RESID 71 (F): N 127.490 127.490 123.906 3.584 RESID 71 (F): HA 5.223 5.223 5.622 -0.399 RESID 71 (F): C 174.798 174.798 174.735 0.063 RESID 71 (F): CA 56.121 56.121 56.134 -0.013 RESID 71 (F): CB 42.087 42.087 43.834 -1.747 RESID 71 (F): H 9.219 9.219 9.340 -0.121 RESID 72 (I): N 118.614 118.614 121.656 -3.042 RESID 72 (I): HA 5.107 5.107 5.014 0.093 RESID 72 (I): C 177.518 177.518 176.059 1.459 RESID 72 (I): CA 60.523 60.523 60.555 -0.032 RESID 72 (I): CB 40.987 40.987 40.657 0.329 RESID 72 (I): H 8.715 8.715 9.231 -0.516 RESID 73 (N): N 129.431 129.431 125.561 3.870 RESID 73 (N): HA 4.667 4.667 4.432 0.235 RESID 73 (N): C 175.273 175.273 175.421 -0.148 RESID 73 (N): CA 54.561 54.561 54.651 -0.090 RESID 73 (N): CB 37.318 37.318 36.578 0.740 RESID 73 (N): H 10.691 10.691 9.516 1.175 RESID 74 (G): N 104.235 104.235 103.247 0.988 RESID 74 (G): C 172.754 172.754 174.264 -1.510 RESID 74 (G): CA 45.022 45.022 45.399 -0.377 RESID 74 (G): H 9.529 9.529 8.509 1.020 RESID 75 (N): N 119.009 119.009 119.549 -0.540 RESID 75 (N): HA 5.098 5.098 5.106 -0.008 RESID 75 (N): C 174.269 174.269 173.821 0.448 RESID 75 (N): CA 51.626 51.626 52.331 -0.706 RESID 75 (N): CB 39.978 39.978 40.478 -0.500 RESID 75 (N): H 8.116 8.116 8.081 0.035 RESID 76 (F): N 124.901 124.901 122.360 2.541 RESID 76 (F): HA 3.654 3.654 4.653 -0.999 RESID 76 (F): C 175.273 175.273 174.642 0.631 RESID 76 (F): CA 57.863 57.863 56.003 1.860 RESID 76 (F): CB 38.877 38.877 40.515 -1.638 RESID 76 (F): H 9.004 9.004 8.495 0.509 RESID 77 (I): N 126.459 126.459 125.750 0.709 RESID 77 (I): C 174.506 174.506 173.038 1.468 RESID 77 (I): CA 58.505 58.505 59.726 -1.221 RESID 77 (I): CB 37.410 37.410 41.779 -4.369 RESID 77 (I): H 8.161 8.161 8.209 -0.048 RESID 78 (G): C 172.005 172.005 173.280 -1.275 RESID 78 (G): CA 43.555 43.555 43.651 -0.096 RESID 79 (G): N 109.745 109.745 112.466 -2.721 RESID 79 (G): C 174.981 174.981 173.949 1.032 RESID 79 (G): CA 43.463 43.463 44.736 -1.273 RESID 79 (G): H 9.114 9.114 7.815 1.299 RESID 80 (C): N 120.764 120.764 121.952 -1.188 RESID 80 (C): C 176.533 176.533 175.782 0.751 RESID 80 (C): CA 63.825 63.825 61.645 2.180 RESID 80 (C): CB 26.770 26.770 26.657 0.113 RESID 80 (C): H 8.571 8.571 8.783 -0.212 RESID 81 (S): HA 3.903 3.903 4.121 -0.218 RESID 81 (S): C 177.318 177.318 175.654 1.664 RESID 81 (S): CA 61.440 61.440 62.163 -0.723 RESID 82 (D): N 122.226 122.226 121.787 0.439 RESID 82 (D): HA 4.351 4.351 4.400 -0.049 RESID 82 (D): C 177.993 177.993 178.328 -0.335 RESID 82 (D): CA 57.129 57.129 56.641 0.488 RESID 82 (D): CB 41.537 41.537 40.492 1.045 RESID 82 (D): H 7.060 7.060 8.112 -1.052 RESID 83 (L): N 121.542 121.542 120.686 0.856 RESID 83 (L): HA 3.787 3.787 4.010 -0.223 RESID 83 (L): C 177.957 177.957 178.355 -0.398 RESID 83 (L): CA 57.863 57.863 57.887 -0.024 RESID 83 (L): CB 42.087 42.087 42.020 0.068 RESID 83 (L): H 7.793 7.793 7.813 -0.020 RESID 84 (E): N 117.702 117.702 118.849 -1.147 RESID 84 (E): HA 3.820 3.820 3.888 -0.068 RESID 84 (E): C 179.161 179.161 178.792 0.369 RESID 84 (E): CA 59.698 59.698 59.372 0.326 RESID 84 (E): CB 29.522 29.522 29.321 0.201 RESID 84 (E): H 8.432 8.432 8.536 -0.104 RESID 85 (A): N 122.903 122.903 122.046 0.857 RESID 85 (A): HA 4.177 4.177 4.070 0.107 RESID 85 (A): C 179.892 179.892 179.542 0.350 RESID 85 (A): CA 55.295 55.295 55.098 0.197 RESID 85 (A): CB 17.781 17.781 18.205 -0.424 RESID 85 (A): H 7.890 7.890 8.164 -0.274 RESID 86 (L): N 118.087 118.087 118.389 -0.302 RESID 86 (L): HA 4.019 4.019 3.940 0.079 RESID 86 (L): C 179.764 179.764 178.656 1.108 RESID 86 (L): CA 57.680 57.680 57.087 0.593 RESID 86 (L): CB 42.821 42.821 41.412 1.409 RESID 86 (L): H 7.567 7.567 7.503 0.064 RESID 87 (D): N 119.239 119.239 120.555 -1.316 RESID 87 (D): HA 4.501 4.501 4.369 0.132 RESID 87 (D): C 179.563 179.563 179.000 0.563 RESID 87 (D): CA 56.854 56.854 57.386 -0.532 RESID 87 (D): CB 41.996 41.996 40.710 1.286 RESID 87 (D): H 7.985 7.985 7.812 0.173 RESID 88 (K): N 121.741 121.741 119.640 2.101 RESID 88 (K): HA 4.036 4.036 4.134 -0.098 RESID 88 (K): C 178.778 178.778 178.318 0.460 RESID 88 (K): CA 59.147 59.147 58.374 0.773 RESID 88 (K): CB 32.182 32.182 32.446 -0.264 RESID 88 (K): H 8.461 8.461 8.115 0.346 RESID 89 (E): N 115.496 115.496 116.408 -0.912 RESID 89 (E): HA 4.310 4.310 4.401 -0.091 RESID 89 (E): C 176.806 176.806 176.574 0.232 RESID 89 (E): CA 56.212 56.212 55.825 0.387 RESID 89 (E): CB 30.347 30.347 29.672 0.675 RESID 89 (E): H 7.838 7.838 7.567 0.271 RESID 90 (G): N 108.622 108.622 108.140 0.482 RESID 90 (G): C 175.985 175.985 175.340 0.645 RESID 90 (G): CA 46.215 46.215 46.310 -0.096 RESID 90 (G): H 7.992 7.992 8.049 -0.057 RESID 91 (K): N 117.355 117.355 119.638 -2.283 RESID 91 (K): HA 4.326 4.326 4.272 0.054 RESID 91 (K): C 177.518 177.518 177.018 0.500 RESID 91 (K): CA 56.487 56.487 57.343 -0.856 RESID 91 (K): CB 35.117 35.117 32.678 2.439 RESID 91 (K): H 8.047 8.047 8.153 -0.106 RESID 92 (L): N 121.641 121.641 120.672 0.969 RESID 92 (L): HA 3.953 3.953 4.067 -0.114 RESID 92 (L): C 177.518 177.518 177.681 -0.163 RESID 92 (L): CA 57.496 57.496 57.734 -0.238 RESID 92 (L): CB 41.170 41.170 41.855 -0.685 RESID 92 (L): H 7.582 7.582 7.422 0.160 RESID 93 (D): N 118.032 118.032 119.093 -1.061 RESID 93 (D): HA 4.218 4.218 4.366 -0.148 RESID 93 (D): C 179.344 179.344 178.565 0.779 RESID 93 (D): CA 57.955 57.955 58.080 -0.125 RESID 93 (D): CB 39.886 39.886 40.318 -0.432 RESID 93 (D): H 8.194 8.194 8.397 -0.203 RESID 94 (G): N 107.012 107.012 108.194 -1.182 RESID 94 (G): C 176.368 176.368 175.470 0.898 RESID 94 (G): CA 46.398 46.398 46.737 -0.340 RESID 94 (G): H 8.271 8.271 8.065 0.206 RESID 95 (L): N 120.472 120.472 120.010 0.462 RESID 95 (L): HA 4.252 4.252 4.334 -0.082 RESID 95 (L): C 178.285 178.285 177.672 0.613 RESID 95 (L): CA 56.487 56.487 56.412 0.075 RESID 95 (L): CB 42.729 42.729 42.503 0.226 RESID 95 (L): H 7.475 7.475 7.558 -0.083 RESID 96 (L): N 116.181 116.181 117.114 -0.933 RESID 96 (L): HA 4.260 4.260 4.365 -0.105 RESID 96 (L): C 176.186 176.186 177.466 -1.280 RESID 96 (L): CA 54.561 54.561 54.791 -0.230 RESID 96 (L): CB 42.271 42.271 42.118 0.153 RESID 96 (L): H 7.394 7.394 7.231 0.163 N HA C CA CB H RESID 6 (I): 0.814 -0.127 -0.400 0.211 -0.042 0.776 RESID 7 (A): -1.227 -0.067 0.022 0.264 0.379 -0.329 RESID 8 (S): -3.215 0.034 1.375 -1.191 -0.183 -0.120 RESID 9 (M): 3.656 -0.063 2.950 0.322 2.151 0.136 RESID 10 (I): -1.926 -0.090 -2.630 1.827 0.565 1.077 RESID 11 (K): -1.002 0.148 0.262 -1.472 0.409 -0.657 RESID 12 (G): -1.121 ----- -2.168 1.046 ----- -0.238 RESID 13 (N): -1.612 -0.339 -0.236 -1.731 -0.323 -0.512 RESID 14 (K): 0.737 -0.285 0.436 1.175 -1.938 -0.220 RESID 15 (V): -0.205 -0.103 0.023 0.273 -1.265 0.248 RESID 16 (V): 1.516 -0.154 -0.502 0.956 -0.012 -0.169 RESID 17 (V): 1.740 0.035 -0.804 -0.319 -0.243 -0.549 RESID 18 (F): 0.997 0.042 0.200 0.830 -1.917 -0.018 RESID 19 (S): 4.251 0.323 0.590 1.042 3.821 0.205 RESID 20 (W): 0.537 0.984 3.912 -3.377 0.189 0.412 RESID 21 (V): 2.182 ----- 0.866 2.528 -0.006 2.097 RESID 22 (T): ----- 0.005 0.823 -1.187 -0.305 ----- RESID 23 (C): 0.831 ----- 1.591 0.299 2.646 -1.527 RESID 24 (P): ----- -0.019 3.612 0.064 0.836 ----- RESID 25 (Y): 9.191 -0.121 0.853 1.637 0.213 2.103 RESID 26 (C): 8.583 -0.134 -0.189 0.084 1.464 1.009 RESID 27 (V): 0.690 0.035 1.213 -0.030 0.183 0.553 RESID 28 (R): 0.923 -0.002 0.173 0.078 0.767 -0.627 RESID 29 (A): -0.234 -0.146 -0.678 0.174 0.134 0.240 RESID 30 (E): -1.502 -0.380 -1.107 1.048 0.057 0.165 RESID 31 (K): -0.484 0.004 1.210 0.123 -0.019 0.131 RESID 32 (L): -0.294 -0.019 0.282 0.672 0.896 -0.104 RESID 33 (L): -0.299 -0.037 0.262 -0.099 1.053 -0.672 RESID 34 (H): 0.038 0.349 -1.191 -0.029 0.083 0.911 RESID 35 (A): -3.904 0.100 -0.397 -1.396 -0.306 -1.119 RESID 36 (R): 0.030 -0.305 0.460 1.179 2.931 -0.116 RESID 37 (T): 4.529 0.869 -2.819 -2.800 1.730 0.264 RESID 38 (K): -0.200 0.465 2.325 -0.158 0.349 0.222 RESID 39 (D): 2.351 0.356 -2.153 -0.303 0.192 0.267 RESID 40 (I): -7.343 0.373 -0.210 -2.143 -0.086 -0.416 RESID 41 (T): 1.400 -0.494 -0.879 0.353 1.392 -0.133 RESID 42 (V): -0.133 -0.717 -0.434 0.754 -1.497 -0.244 RESID 43 (H): -1.654 -0.495 0.956 0.211 -1.159 -0.224 RESID 44 (Y): -0.873 0.222 0.878 0.200 -1.999 -0.381 RESID 45 (V): -0.653 0.760 0.148 -0.415 -0.002 1.095 RESID 46 (D): -1.190 -0.010 -0.250 -1.571 -3.865 2.043 RESID 47 (K): 1.600 0.249 -0.887 -1.974 -0.531 -0.135 RESID 48 (M): 1.888 ----- -0.221 0.556 2.628 -0.537 RESID 49 (S): ----- 0.041 0.287 0.353 ----- ----- RESID 50 (E): -0.247 0.489 -2.041 -1.028 -1.280 1.978 RESID 51 (G): 1.048 ----- -0.179 1.790 ----- 0.058 RESID 52 (E): -0.159 0.157 1.134 0.053 -0.112 0.929 RESID 53 (Q): 4.171 0.006 1.151 0.453 -1.094 0.115 RESID 54 (L): 1.449 -0.066 0.430 1.075 -0.371 0.808 RESID 55 (R): -2.148 -0.082 1.954 0.905 -0.354 -0.325 RESID 56 (G): 4.089 ----- 0.284 0.225 ----- 0.442 RESID 57 (E): 2.157 0.041 1.146 0.811 0.840 0.543 RESID 58 (I): 1.247 -0.121 0.073 0.237 0.541 0.758 RESID 59 (Y): 1.147 -0.184 -0.057 0.046 -0.765 0.059 RESID 60 (Q): 1.389 -0.238 -0.319 0.195 -0.204 0.419 RESID 61 (A): -2.648 0.055 1.129 0.079 0.392 0.350 RESID 62 (Y): 0.051 -0.179 -0.271 0.679 0.265 0.196 RESID 63 (K): 2.475 0.346 -0.824 -0.382 -0.748 0.209 RESID 64 (H): 2.610 0.349 1.711 0.687 1.145 -0.490 RESID 65 (E): 6.924 -0.073 -0.549 0.352 1.149 0.633 RESID 66 (T): -5.043 -0.383 1.780 -1.968 -0.018 -1.263 RESID 67 (V): -5.863 ----- -1.274 -4.251 0.903 -0.903 RESID 68 (P): ----- 0.939 0.619 -0.740 2.471 ----- RESID 69 (A): 2.831 0.069 -1.120 -0.114 1.406 1.037 RESID 70 (I): 1.437 -0.324 -1.603 1.766 -1.196 -0.050 RESID 71 (F): 3.584 -0.399 0.063 -0.013 -1.747 -0.121 RESID 72 (I): -3.042 0.093 1.459 -0.032 0.329 -0.516 RESID 73 (N): 3.870 0.235 -0.148 -0.090 0.740 1.175 RESID 74 (G): 0.988 ----- -1.510 -0.377 ----- 1.020 RESID 75 (N): -0.540 -0.008 0.448 -0.706 -0.500 0.035 RESID 76 (F): 2.541 -0.999 0.631 1.860 -1.638 0.509 RESID 77 (I): 0.709 ----- 1.468 -1.221 -4.369 -0.048 RESID 78 (G): ----- ----- -1.275 -0.096 ----- ----- RESID 79 (G): -2.721 ----- 1.032 -1.273 ----- 1.299 RESID 80 (C): -1.188 ----- 0.751 2.180 0.113 -0.212 RESID 81 (S): ----- -0.218 1.664 -0.723 ----- ----- RESID 82 (D): 0.439 -0.049 -0.335 0.488 1.045 -1.052 RESID 83 (L): 0.856 -0.223 -0.398 -0.024 0.068 -0.020 RESID 84 (E): -1.147 -0.068 0.369 0.326 0.201 -0.104 RESID 85 (A): 0.857 0.107 0.350 0.197 -0.424 -0.274 RESID 86 (L): -0.302 0.079 1.108 0.593 1.409 0.064 RESID 87 (D): -1.316 0.132 0.563 -0.532 1.286 0.173 RESID 88 (K): 2.101 -0.098 0.460 0.773 -0.264 0.346 RESID 89 (E): -0.912 -0.091 0.232 0.387 0.675 0.271 RESID 90 (G): 0.482 ----- 0.645 -0.096 ----- -0.057 RESID 91 (K): -2.283 0.054 0.500 -0.856 2.439 -0.106 RESID 92 (L): 0.969 -0.114 -0.163 -0.238 -0.685 0.160 RESID 93 (D): -1.061 -0.148 0.779 -0.125 -0.432 -0.203 RESID 94 (G): -1.182 ----- 0.898 -0.340 ----- 0.206 RESID 95 (L): 0.462 -0.082 0.613 0.075 0.226 -0.083 RESID 96 (L): -0.933 -0.105 -1.280 -0.230 0.153 0.163 DATA CS_STAT_INFO N RMS: 2.656 ppm Count: 85 Average Difference: -0.442 +/- 2.634 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 94 Average Difference: -0.024 +/- 0.408 ppm DATA CS_STAT_INFO C RMS: 1.197 ppm Count: 92 Average Difference: -0.218 +/- 1.183 ppm DATA CS_STAT_INFO CA RMS: 1.144 ppm Count: 92 Average Difference: -0.019 +/- 1.150 ppm DATA CS_STAT_INFO CB RMS: 1.324 ppm Count: 82 Average Difference: -0.115 +/- 1.328 ppm DATA CS_STAT_INFO HN RMS: 0.708 ppm Count: 85 Average Difference: -0.153 +/- 0.695 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 5 (S): HA 4.492 4.492 4.677 -0.185 RESID 5 (S): C 176.496 176.496 175.789 0.707 RESID 5 (S): CA 59.422 59.422 56.610 2.812 RESID 5 (S): CB 64.100 64.100 65.499 -1.399 RESID 6 (I): N 120.626 120.626 118.088 2.538 RESID 6 (I): HA 3.811 3.811 3.986 -0.175 RESID 6 (I): C 176.952 176.952 176.921 0.031 RESID 6 (I): CA 64.100 64.100 63.406 0.694 RESID 6 (I): CB 37.410 37.410 37.694 -0.284 RESID 6 (I): H 9.168 9.168 8.741 0.427 RESID 7 (A): N 122.320 122.320 123.021 -0.701 RESID 7 (A): HA 3.894 3.894 3.842 0.052 RESID 7 (A): C 179.837 179.837 179.135 0.702 RESID 7 (A): CA 55.203 55.203 54.675 0.528 RESID 7 (A): CB 18.148 18.148 18.249 -0.101 RESID 7 (A): H 7.882 7.882 7.610 0.272 RESID 8 (S): N 110.329 110.329 113.537 -3.208 RESID 8 (S): HA 4.227 4.227 4.254 -0.027 RESID 8 (S): C 177.409 177.409 176.634 0.775 RESID 8 (S): CA 60.156 60.156 61.462 -1.306 RESID 8 (S): CB 62.908 62.908 63.232 -0.324 RESID 8 (S): H 7.647 7.647 7.668 -0.021 RESID 9 (M): N 122.133 122.133 122.185 -0.052 RESID 9 (M): HA 4.127 4.127 4.231 -0.104 RESID 9 (M): C 180.841 180.841 177.754 3.087 RESID 9 (M): CA 59.147 59.147 58.512 0.635 RESID 9 (M): CB 35.025 35.025 32.446 2.579 RESID 9 (M): H 7.787 7.787 7.703 0.084 RESID 10 (I): N 115.009 115.009 118.638 -3.629 RESID 10 (I): HA 3.762 3.762 3.683 0.079 RESID 10 (I): C 174.981 174.981 176.922 -1.941 RESID 10 (I): CA 65.293 65.293 63.840 1.452 RESID 10 (I): CB 37.776 37.776 37.013 0.763 RESID 10 (I): H 8.315 8.315 7.805 0.510 RESID 11 (K): N 117.153 117.153 118.290 -1.137 RESID 11 (K): HA 4.509 4.509 4.316 0.193 RESID 11 (K): C 177.774 177.774 177.721 0.053 RESID 11 (K): CA 55.479 55.479 57.321 -1.841 RESID 11 (K): CB 32.273 32.273 31.876 0.397 RESID 11 (K): H 6.877 6.877 7.444 -0.567 RESID 12 (G): N 106.134 106.134 107.019 -0.885 RESID 12 (G): C 172.553 172.553 174.305 -1.752 RESID 12 (G): CA 46.306 46.306 45.035 1.271 RESID 12 (G): H 7.757 7.757 7.918 -0.161 RESID 13 (N): N 115.402 115.402 117.746 -2.344 RESID 13 (N): HA 4.592 4.592 4.893 -0.301 RESID 13 (N): C 174.068 174.068 175.385 -1.317 RESID 13 (N): CA 50.159 50.159 51.592 -1.433 RESID 13 (N): CB 40.895 40.895 41.102 -0.207 RESID 13 (N): H 7.214 7.214 7.606 -0.392 RESID 14 (K): N 122.033 122.033 121.518 0.515 RESID 14 (K): HA 4.069 4.069 4.185 -0.116 RESID 14 (K): C 176.533 176.533 176.182 0.351 RESID 14 (K): CA 59.973 59.973 58.775 1.198 RESID 14 (K): CB 31.540 31.540 33.095 -1.555 RESID 14 (K): H 8.351 8.351 8.605 -0.254 RESID 15 (V): N 117.450 117.450 116.900 0.550 RESID 15 (V): HA 5.024 5.024 4.986 0.038 RESID 15 (V): C 174.543 174.543 174.313 0.230 RESID 15 (V): CA 60.340 60.340 60.000 0.340 RESID 15 (V): CB 32.732 32.732 35.308 -2.576 RESID 15 (V): H 8.021 8.021 7.676 0.345 RESID 16 (V): N 128.604 128.604 126.247 2.357 RESID 16 (V): HA 4.891 4.891 5.062 -0.171 RESID 16 (V): C 173.922 173.922 174.368 -0.446 RESID 16 (V): CA 61.349 61.349 60.467 0.882 RESID 16 (V): CB 35.208 35.208 35.522 -0.314 RESID 16 (V): H 8.909 8.909 9.035 -0.126 RESID 17 (V): N 126.814 126.814 124.706 2.108 RESID 17 (V): HA 5.015 5.015 5.074 -0.059 RESID 17 (V): C 173.593 173.593 174.228 -0.635 RESID 17 (V): CA 59.881 59.881 60.550 -0.669 RESID 17 (V): CB 35.483 35.483 35.707 -0.224 RESID 17 (V): H 8.359 8.359 8.910 -0.551 RESID 18 (F): N 125.697 125.697 125.608 0.089 RESID 18 (F): HA 5.414 5.414 5.467 -0.053 RESID 18 (F): C 175.364 175.364 174.989 0.375 RESID 18 (F): CA 57.129 57.129 56.428 0.701 RESID 18 (F): CB 39.336 39.336 42.078 -2.742 RESID 18 (F): H 9.015 9.015 9.462 -0.447 RESID 19 (S): N 120.570 120.570 116.047 4.523 RESID 19 (S): HA 5.215 5.215 4.847 0.368 RESID 19 (S): C 173.539 173.539 172.450 1.089 RESID 19 (S): CA 57.863 57.863 57.517 0.346 RESID 19 (S): CB 69.512 69.512 66.284 3.228 RESID 19 (S): H 9.137 9.137 8.956 0.181 RESID 20 (W): N 122.520 122.520 121.277 1.243 RESID 20 (W): HA 5.945 5.945 4.979 0.966 RESID 20 (W): C 178.030 178.030 174.978 3.052 RESID 20 (W): CA 54.011 54.011 56.848 -2.837 RESID 20 (W): CB 33.190 33.190 32.498 0.692 RESID 20 (W): H 8.520 8.520 8.761 -0.241 RESID 21 (V): N 124.864 124.864 122.886 1.978 RESID 21 (V): C 177.208 177.208 176.515 0.693 RESID 21 (V): CA 65.384 65.384 62.201 3.183 RESID 21 (V): CB 32.273 32.273 33.058 -0.785 RESID 21 (V): H 9.956 9.956 8.013 1.943 RESID 22 (T): HA 4.542 4.542 4.530 0.012 RESID 22 (T): C 174.269 174.269 173.241 1.028 RESID 22 (T): CA 60.982 60.982 61.433 -0.451 RESID 22 (T): CB 69.237 69.237 69.339 -0.102 RESID 23 (C): N 127.689 127.689 129.011 -1.322 RESID 23 (C): C 175.054 175.054 173.963 1.091 RESID 23 (C): CA 56.396 56.396 55.437 0.959 RESID 23 (C): CB 32.273 32.273 30.063 2.210 RESID 23 (C): H 7.013 7.013 8.560 -1.547 RESID 24 (P): HA 4.301 4.301 4.301 0.000 RESID 24 (P): C 180.202 180.202 176.365 3.837 RESID 24 (P): CA 64.467 64.467 64.284 0.183 RESID 24 (P): CB 32.182 32.182 31.725 0.457 RESID 25 (Y): N 126.810 126.810 115.770 11.040 RESID 25 (Y): HA 4.310 4.310 4.528 -0.218 RESID 25 (Y): C 178.632 178.632 177.441 1.191 RESID 25 (Y): CA 61.715 61.715 59.007 2.708 RESID 25 (Y): CB 37.776 37.776 37.360 0.416 RESID 25 (Y): H 9.569 9.569 7.296 2.273 RESID 26 (C): N 127.984 127.984 119.778 8.206 RESID 26 (C): HA 4.019 4.019 4.214 -0.195 RESID 26 (C): C 176.642 176.642 176.612 0.030 RESID 26 (C): CA 64.559 64.559 62.167 2.392 RESID 26 (C): CB 28.238 28.238 26.190 2.048 RESID 26 (C): H 9.239 9.239 7.835 1.404 RESID 27 (V): N 121.054 121.054 120.844 0.210 RESID 27 (V): HA 3.587 3.587 3.662 -0.075 RESID 27 (V): C 178.614 178.614 177.073 1.541 RESID 27 (V): CA 66.760 66.760 66.880 -0.120 RESID 27 (V): CB 32.090 32.090 31.949 0.141 RESID 27 (V): H 8.402 8.402 7.680 0.722 RESID 28 (R): N 119.686 119.686 118.835 0.851 RESID 28 (R): HA 3.961 3.961 3.966 -0.005 RESID 28 (R): C 178.742 178.742 178.482 0.260 RESID 28 (R): CA 59.606 59.606 59.671 -0.065 RESID 28 (R): CB 30.622 30.622 29.931 0.691 RESID 28 (R): H 7.655 7.655 8.120 -0.465 RESID 29 (A): N 122.324 122.324 122.930 -0.606 RESID 29 (A): HA 4.011 4.011 4.129 -0.118 RESID 29 (A): C 178.906 178.906 179.618 -0.712 RESID 29 (A): CA 55.112 55.112 55.138 -0.026 RESID 29 (A): CB 18.607 18.607 18.458 0.149 RESID 29 (A): H 8.175 8.175 8.476 -0.301 RESID 30 (E): N 117.151 117.151 118.566 -1.415 RESID 30 (E): HA 3.537 3.537 3.932 -0.395 RESID 30 (E): C 178.030 178.030 179.092 -1.062 RESID 30 (E): CA 60.615 60.615 59.703 0.912 RESID 30 (E): CB 29.522 29.522 29.607 -0.085 RESID 30 (E): H 8.689 8.689 8.608 0.081 RESID 31 (K): N 119.597 119.597 120.268 -0.671 RESID 31 (K): HA 4.036 4.036 4.118 -0.082 RESID 31 (K): C 179.746 179.746 179.039 0.707 RESID 31 (K): CA 59.789 59.789 59.487 0.302 RESID 31 (K): CB 32.548 32.548 32.552 -0.004 RESID 31 (K): H 8.359 8.359 8.024 0.335 RESID 32 (L): N 121.147 121.147 121.112 0.035 RESID 32 (L): HA 4.052 4.052 4.064 -0.012 RESID 32 (L): C 179.198 179.198 178.897 0.301 RESID 32 (L): CA 58.505 58.505 57.797 0.708 RESID 32 (L): CB 42.179 42.179 41.322 0.857 RESID 32 (L): H 7.610 7.610 7.727 -0.117 RESID 33 (L): N 118.120 118.120 118.593 -0.473 RESID 33 (L): HA 3.762 3.762 3.731 0.031 RESID 33 (L): C 179.234 179.234 178.966 0.268 RESID 33 (L): CA 58.414 58.414 58.412 0.002 RESID 33 (L): CB 42.454 42.454 41.311 1.143 RESID 33 (L): H 7.904 7.904 8.522 -0.618 RESID 34 (H): N 117.939 117.939 116.826 1.113 RESID 34 (H): HA 4.633 4.633 4.402 0.231 RESID 34 (H): C 176.879 176.879 177.315 -0.436 RESID 34 (H): CA 59.422 59.422 59.022 0.400 RESID 34 (H): CB 30.072 30.072 29.884 0.188 RESID 34 (H): H 8.876 8.876 7.853 1.023 RESID 35 (A): N 118.133 118.133 120.580 -2.447 RESID 35 (A): HA 4.285 4.285 4.256 0.029 RESID 35 (A): C 178.395 178.395 178.764 -0.369 RESID 35 (A): CA 53.185 53.185 53.898 -0.713 RESID 35 (A): CB 18.515 18.515 19.111 -0.596 RESID 35 (A): H 7.229 7.229 7.947 -0.718 RESID 36 (R): N 115.692 115.692 116.081 -0.389 RESID 36 (R): HA 4.442 4.442 4.706 -0.264 RESID 36 (R): C 175.693 175.693 175.085 0.608 RESID 36 (R): CA 54.745 54.745 53.780 0.965 RESID 36 (R): CB 32.548 32.548 30.172 2.376 RESID 36 (R): H 7.647 7.647 7.965 -0.318 RESID 37 (T): N 114.964 114.964 109.775 5.189 RESID 37 (T): HA 4.651 4.651 3.891 0.760 RESID 37 (T): C 170.636 170.636 173.657 -3.021 RESID 37 (T): CA 60.523 60.523 63.597 -3.074 RESID 37 (T): CB 68.870 68.870 66.967 1.903 RESID 37 (T): H 8.087 8.087 7.747 0.340 RESID 38 (K): N 121.835 121.835 122.138 -0.303 RESID 38 (K): HA 4.667 4.667 4.158 0.509 RESID 38 (K): C 178.139 178.139 176.143 1.996 RESID 38 (K): CA 55.295 55.295 54.674 0.621 RESID 38 (K): CB 32.732 32.732 31.734 0.998 RESID 38 (K): H 8.299 8.299 8.088 0.211 RESID 39 (D): N 128.517 128.517 126.543 1.974 RESID 39 (D): HA 4.883 4.883 4.474 0.409 RESID 39 (D): C 172.754 172.754 174.783 -2.029 RESID 39 (D): CA 54.103 54.103 55.369 -1.266 RESID 39 (D): CB 40.987 40.987 40.478 0.509 RESID 39 (D): H 8.823 8.823 8.468 0.355 RESID 40 (I): N 116.959 116.959 123.019 -6.060 RESID 40 (I): HA 5.273 5.273 4.689 0.584 RESID 40 (I): C 174.470 174.470 174.586 -0.116 RESID 40 (I): CA 57.038 57.038 59.171 -2.133 RESID 40 (I): CB 41.720 41.720 41.846 -0.126 RESID 40 (I): H 7.273 7.273 7.678 -0.405 RESID 41 (T): N 125.545 125.545 124.322 1.223 RESID 41 (T): HA 4.260 4.260 4.753 -0.493 RESID 41 (T): C 171.476 171.476 172.393 -0.917 RESID 41 (T): CA 61.807 61.807 61.462 0.345 RESID 41 (T): CB 72.172 72.172 71.004 1.168 RESID 41 (T): H 8.564 8.564 8.591 -0.027 RESID 42 (V): N 126.913 126.913 126.778 0.135 RESID 42 (V): HA 4.243 4.243 4.912 -0.669 RESID 42 (V): C 174.086 174.086 174.497 -0.411 RESID 42 (V): CA 60.248 60.248 59.477 0.771 RESID 42 (V): CB 32.824 32.824 33.757 -0.933 RESID 42 (V): H 8.271 8.271 8.537 -0.266 RESID 43 (H): N 127.392 127.392 128.495 -1.103 RESID 43 (H): HA 4.567 4.567 4.970 -0.403 RESID 43 (H): C 174.543 174.543 173.271 1.272 RESID 43 (H): CA 54.103 54.103 54.158 -0.055 RESID 43 (H): CB 31.815 31.815 32.198 -0.383 RESID 43 (H): H 8.829 8.829 8.926 -0.097 RESID 44 (Y): N 126.221 126.221 127.894 -1.673 RESID 44 (Y): HA 5.206 5.206 4.782 0.424 RESID 44 (Y): C 177.865 177.865 176.424 1.441 RESID 44 (Y): CA 57.313 57.313 57.775 -0.462 RESID 44 (Y): CB 35.850 35.850 37.861 -2.011 RESID 44 (Y): H 8.938 8.938 9.184 -0.246 RESID 45 (V): N 120.086 120.086 121.225 -1.139 RESID 45 (V): HA 4.351 4.351 3.870 0.481 RESID 45 (V): C 176.952 176.952 176.700 0.252 RESID 45 (V): CA 63.917 63.917 63.642 0.275 RESID 45 (V): CB 31.264 31.264 30.993 0.271 RESID 45 (V): H 9.037 9.037 8.357 0.680 RESID 46 (D): N 118.427 118.427 121.241 -2.814 RESID 46 (D): HA 4.409 4.409 4.451 -0.042 RESID 46 (D): C 176.989 176.989 177.359 -0.370 RESID 46 (D): CA 54.745 54.745 56.656 -1.911 RESID 46 (D): CB 36.859 36.859 41.465 -4.606 RESID 46 (D): H 10.711 10.711 8.231 2.480 RESID 47 (K): N 119.396 119.396 118.457 0.939 RESID 47 (K): HA 4.542 4.542 4.177 0.365 RESID 47 (K): C 176.350 176.350 177.414 -1.064 RESID 47 (K): CA 55.020 55.020 57.021 -2.001 RESID 47 (K): CB 32.640 32.640 32.630 0.010 RESID 47 (K): H 7.801 7.801 7.770 0.031 RESID 48 (M): N 118.957 118.957 121.432 -2.475 RESID 48 (M): C 177.500 177.500 176.951 0.549 RESID 48 (M): CA 54.928 54.928 54.737 0.191 RESID 48 (M): CB 36.492 36.492 32.969 3.523 RESID 48 (M): H 7.331 7.331 8.034 -0.703 RESID 49 (S): HA 4.260 4.260 4.265 -0.005 RESID 49 (S): C 176.898 176.898 176.659 0.239 RESID 49 (S): CA 61.899 61.899 61.198 0.701 RESID 50 (E): N 121.350 121.350 122.854 -1.504 RESID 50 (E): HA 4.750 4.750 4.233 0.517 RESID 50 (E): C 176.971 176.971 178.548 -1.577 RESID 50 (E): CA 56.487 56.487 57.284 -0.797 RESID 50 (E): CB 28.238 28.238 29.200 -0.962 RESID 50 (E): H 10.024 10.024 8.613 1.411 RESID 51 (G): N 109.546 109.546 107.792 1.754 RESID 51 (G): C 175.602 175.602 175.885 -0.283 RESID 51 (G): CA 48.875 48.875 47.038 1.837 RESID 51 (G): H 8.124 8.124 8.082 0.042 RESID 52 (E): N 120.614 120.614 120.901 -0.287 RESID 52 (E): HA 4.202 4.202 4.025 0.177 RESID 52 (E): C 180.056 180.056 179.212 0.844 RESID 52 (E): CA 59.422 59.422 59.260 0.162 RESID 52 (E): CB 28.971 28.971 29.497 -0.526 RESID 52 (E): H 8.821 8.821 7.880 0.941 RESID 53 (Q): N 123.591 123.591 119.701 3.890 RESID 53 (Q): HA 4.144 4.144 4.130 0.014 RESID 53 (Q): C 179.600 179.600 178.727 0.873 RESID 53 (Q): CA 59.056 59.056 58.610 0.446 RESID 53 (Q): CB 27.687 27.687 28.824 -1.137 RESID 53 (Q): H 8.117 8.117 8.106 0.011 RESID 54 (L): N 120.960 120.960 120.242 0.718 RESID 54 (L): HA 4.011 4.011 4.101 -0.090 RESID 54 (L): C 179.417 179.417 179.245 0.172 RESID 54 (L): CA 57.863 57.863 56.791 1.072 RESID 54 (L): CB 40.436 40.436 40.710 -0.274 RESID 54 (L): H 8.249 8.249 7.640 0.609 RESID 55 (R): N 118.038 118.038 118.765 -0.727 RESID 55 (R): HA 3.795 3.795 3.880 -0.085 RESID 55 (R): C 180.439 180.439 178.611 1.828 RESID 55 (R): CA 60.615 60.615 59.599 1.016 RESID 55 (R): CB 29.522 29.522 29.702 -0.180 RESID 55 (R): H 8.402 8.402 8.473 -0.071 RESID 56 (G): N 110.675 110.675 107.298 3.377 RESID 56 (G): C 176.350 176.350 176.077 0.273 RESID 56 (G): CA 47.224 47.224 47.023 0.201 RESID 56 (G): H 8.376 8.376 7.822 0.554 RESID 57 (E): N 124.469 124.469 121.425 3.044 RESID 57 (E): HA 4.077 4.077 4.041 0.036 RESID 57 (E): C 180.184 180.184 179.182 1.002 RESID 57 (E): CA 59.606 59.606 59.176 0.430 RESID 57 (E): CB 29.980 29.980 29.262 0.717 RESID 57 (E): H 8.146 8.146 7.731 0.415 RESID 58 (I): N 121.352 121.352 120.180 1.172 RESID 58 (I): HA 3.687 3.687 3.870 -0.183 RESID 58 (I): C 178.030 178.030 177.936 0.094 RESID 58 (I): CA 65.568 65.568 64.882 0.686 RESID 58 (I): CB 38.327 38.327 37.757 0.570 RESID 58 (I): H 8.201 8.201 7.166 1.035 RESID 59 (Y): N 121.934 121.934 120.798 1.136 RESID 59 (Y): HA 4.135 4.135 4.273 -0.138 RESID 59 (Y): C 178.322 178.322 178.449 -0.127 RESID 59 (Y): CA 61.991 61.991 61.948 0.043 RESID 59 (Y): CB 37.960 37.960 38.785 -0.825 RESID 59 (Y): H 8.256 8.256 8.389 -0.133 RESID 60 (Q): N 119.694 119.694 117.599 2.095 RESID 60 (Q): HA 3.679 3.679 3.928 -0.249 RESID 60 (Q): C 177.336 177.336 177.073 0.263 RESID 60 (Q): CA 58.780 58.780 58.661 0.119 RESID 60 (Q): CB 28.513 28.513 28.495 0.018 RESID 60 (Q): H 8.512 8.512 8.405 0.107 RESID 61 (A): N 117.444 117.444 119.156 -1.712 RESID 61 (A): HA 3.969 3.969 3.990 -0.021 RESID 61 (A): C 179.180 179.180 178.478 0.702 RESID 61 (A): CA 53.736 53.736 53.456 0.280 RESID 61 (A): CB 19.157 19.157 18.861 0.296 RESID 61 (A): H 7.749 7.749 7.266 0.483 RESID 62 (Y): N 113.265 113.265 113.010 0.255 RESID 62 (Y): HA 4.525 4.525 4.615 -0.090 RESID 62 (Y): C 175.036 175.036 175.098 -0.062 RESID 62 (Y): CA 57.313 57.313 56.277 1.036 RESID 62 (Y): CB 38.969 38.969 38.809 0.160 RESID 62 (Y): H 7.801 7.801 7.712 0.089 RESID 63 (K): N 117.584 117.584 114.914 2.670 RESID 63 (K): HA 3.504 3.504 3.231 0.273 RESID 63 (K): C 173.812 173.812 174.839 -1.027 RESID 63 (K): CA 56.671 56.671 57.077 -0.406 RESID 63 (K): CB 28.513 28.513 29.180 -0.667 RESID 63 (K): H 8.098 8.098 7.891 0.207 RESID 64 (H): N 118.618 118.618 116.167 2.451 RESID 64 (H): HA 4.957 4.957 4.571 0.386 RESID 64 (H): C 175.985 175.985 174.172 1.813 RESID 64 (H): CA 55.754 55.754 54.926 0.828 RESID 64 (H): CB 34.933 34.933 33.368 1.565 RESID 64 (H): H 6.524 6.524 7.126 -0.602 RESID 65 (E): N 126.723 126.723 118.914 7.809 RESID 65 (E): HA 4.393 4.393 4.461 -0.068 RESID 65 (E): C 175.346 175.346 176.357 -1.011 RESID 65 (E): CA 56.946 56.946 56.597 0.349 RESID 65 (E): CB 32.273 32.273 31.121 1.152 RESID 65 (E): H 9.188 9.188 8.741 0.447 RESID 66 (T): N 108.043 108.043 112.801 -4.758 RESID 66 (T): HA 4.393 4.393 4.638 -0.245 RESID 66 (T): C 174.579 174.579 173.232 1.347 RESID 66 (T): CA 59.698 59.698 60.704 -1.006 RESID 66 (T): CB 71.071 71.071 70.747 0.324 RESID 66 (T): H 6.296 6.296 7.546 -1.250 RESID 67 (V): N 112.473 112.473 117.502 -5.029 RESID 67 (V): C 173.027 173.027 174.130 -1.103 RESID 67 (V): CA 58.047 58.047 62.215 -4.168 RESID 67 (V): CB 32.182 32.182 31.520 0.662 RESID 67 (V): H 7.688 7.688 8.561 -0.873 RESID 68 (P): HA 5.430 5.430 4.408 1.022 RESID 68 (P): C 176.405 176.405 175.665 0.740 RESID 68 (P): CA 61.807 61.807 62.698 -0.891 RESID 68 (P): CB 34.841 34.841 32.455 2.386 RESID 69 (A): N 124.309 124.309 121.028 3.281 RESID 69 (A): HA 4.808 4.808 4.646 0.162 RESID 69 (A): C 175.273 175.273 176.357 -1.084 RESID 69 (A): CA 51.351 51.351 51.270 0.081 RESID 69 (A): CB 21.725 21.725 20.648 1.077 RESID 69 (A): H 8.952 8.952 8.220 0.732 RESID 70 (I): N 124.569 124.569 122.366 2.203 RESID 70 (I): HA 4.550 4.550 4.822 -0.272 RESID 70 (I): C 172.553 172.553 174.058 -1.505 RESID 70 (I): CA 62.082 62.082 60.368 1.714 RESID 70 (I): CB 40.069 40.069 41.459 -1.390 RESID 70 (I): H 8.447 8.447 7.967 0.480 RESID 71 (F): N 127.490 127.490 123.552 3.938 RESID 71 (F): HA 5.223 5.223 5.589 -0.366 RESID 71 (F): C 174.798 174.798 174.741 0.057 RESID 71 (F): CA 56.121 56.121 56.204 -0.083 RESID 71 (F): CB 42.087 42.087 43.861 -1.774 RESID 71 (F): H 9.219 9.219 9.275 -0.056 RESID 72 (I): N 118.614 118.614 121.064 -2.450 RESID 72 (I): HA 5.107 5.107 4.879 0.228 RESID 72 (I): C 177.518 177.518 176.120 1.398 RESID 72 (I): CA 60.523 60.523 60.527 -0.004 RESID 72 (I): CB 40.987 40.987 40.481 0.506 RESID 72 (I): H 8.715 8.715 9.197 -0.482 RESID 73 (N): N 129.431 129.431 127.116 2.315 RESID 73 (N): HA 4.667 4.667 4.312 0.355 RESID 73 (N): C 175.273 175.273 175.653 -0.380 RESID 73 (N): CA 54.561 54.561 54.264 0.297 RESID 73 (N): CB 37.318 37.318 37.062 0.256 RESID 73 (N): H 10.691 10.691 9.309 1.382 RESID 74 (G): N 104.235 104.235 102.866 1.369 RESID 74 (G): C 172.754 172.754 174.381 -1.627 RESID 74 (G): CA 45.022 45.022 45.427 -0.405 RESID 74 (G): H 9.529 9.529 8.696 0.833 RESID 75 (N): N 119.009 119.009 119.984 -0.975 RESID 75 (N): HA 5.098 5.098 5.026 0.072 RESID 75 (N): C 174.269 174.269 174.286 -0.017 RESID 75 (N): CA 51.626 51.626 52.832 -1.206 RESID 75 (N): CB 39.978 39.978 39.806 0.172 RESID 75 (N): H 8.116 8.116 8.040 0.076 RESID 76 (F): N 124.901 124.901 123.983 0.918 RESID 76 (F): HA 3.654 3.654 4.519 -0.865 RESID 76 (F): C 175.273 175.273 174.490 0.783 RESID 76 (F): CA 57.863 57.863 56.864 0.999 RESID 76 (F): CB 38.877 38.877 40.180 -1.303 RESID 76 (F): H 9.004 9.004 8.557 0.447 RESID 77 (I): N 126.459 126.459 125.873 0.586 RESID 77 (I): C 174.506 174.506 172.873 1.633 RESID 77 (I): CA 58.505 58.505 58.642 -0.137 RESID 77 (I): CB 37.410 37.410 41.851 -4.441 RESID 77 (I): H 8.161 8.161 8.080 0.081 RESID 78 (G): C 172.005 172.005 173.404 -1.399 RESID 78 (G): CA 43.555 43.555 43.585 -0.030 RESID 79 (G): N 109.745 109.745 112.656 -2.911 RESID 79 (G): C 174.981 174.981 173.951 1.030 RESID 79 (G): CA 43.463 43.463 44.645 -1.182 RESID 79 (G): H 9.114 9.114 7.804 1.310 RESID 80 (C): N 120.764 120.764 122.662 -1.898 RESID 80 (C): C 176.533 176.533 175.756 0.777 RESID 80 (C): CA 63.825 63.825 61.439 2.386 RESID 80 (C): CB 26.770 26.770 26.941 -0.171 RESID 80 (C): H 8.571 8.571 8.982 -0.411 RESID 81 (S): HA 3.903 3.903 4.073 -0.170 RESID 81 (S): C 177.318 177.318 175.419 1.899 RESID 81 (S): CA 61.440 61.440 61.417 0.023 RESID 82 (D): N 122.226 122.226 121.765 0.461 RESID 82 (D): HA 4.351 4.351 4.393 -0.042 RESID 82 (D): C 177.993 177.993 177.978 0.015 RESID 82 (D): CA 57.129 57.129 56.868 0.261 RESID 82 (D): CB 41.537 41.537 40.549 0.988 RESID 82 (D): H 7.060 7.060 7.955 -0.895 RESID 83 (L): N 121.542 121.542 120.682 0.860 RESID 83 (L): HA 3.787 3.787 3.980 -0.193 RESID 83 (L): C 177.957 177.957 178.264 -0.307 RESID 83 (L): CA 57.863 57.863 57.894 -0.031 RESID 83 (L): CB 42.087 42.087 41.981 0.106 RESID 83 (L): H 7.793 7.793 7.840 -0.047 RESID 84 (E): N 117.702 117.702 118.426 -0.724 RESID 84 (E): HA 3.820 3.820 3.913 -0.093 RESID 84 (E): C 179.161 179.161 178.737 0.424 RESID 84 (E): CA 59.698 59.698 59.134 0.564 RESID 84 (E): CB 29.522 29.522 29.296 0.226 RESID 84 (E): H 8.432 8.432 8.625 -0.193 RESID 85 (A): N 122.903 122.903 122.476 0.427 RESID 85 (A): HA 4.177 4.177 4.050 0.127 RESID 85 (A): C 179.892 179.892 179.374 0.518 RESID 85 (A): CA 55.295 55.295 55.129 0.166 RESID 85 (A): CB 17.781 17.781 18.055 -0.274 RESID 85 (A): H 7.890 7.890 7.958 -0.068 RESID 86 (L): N 118.087 118.087 118.176 -0.089 RESID 86 (L): HA 4.019 4.019 3.933 0.086 RESID 86 (L): C 179.764 179.764 179.209 0.555 RESID 86 (L): CA 57.680 57.680 57.332 0.348 RESID 86 (L): CB 42.821 42.821 41.316 1.505 RESID 86 (L): H 7.567 7.567 7.527 0.040 RESID 87 (D): N 119.239 119.239 120.011 -0.772 RESID 87 (D): HA 4.501 4.501 4.421 0.080 RESID 87 (D): C 179.563 179.563 178.346 1.217 RESID 87 (D): CA 56.854 56.854 57.024 -0.170 RESID 87 (D): CB 41.996 41.996 40.779 1.218 RESID 87 (D): H 7.985 7.985 7.685 0.300 RESID 88 (K): N 121.741 121.741 119.094 2.647 RESID 88 (K): HA 4.036 4.036 4.132 -0.096 RESID 88 (K): C 178.778 178.778 178.889 -0.111 RESID 88 (K): CA 59.147 59.147 58.187 0.960 RESID 88 (K): CB 32.182 32.182 32.478 -0.296 RESID 88 (K): H 8.461 8.461 8.115 0.346 RESID 89 (E): N 115.496 115.496 116.058 -0.562 RESID 89 (E): HA 4.310 4.310 4.301 0.009 RESID 89 (E): C 176.806 176.806 177.124 -0.318 RESID 89 (E): CA 56.212 56.212 56.574 -0.362 RESID 89 (E): CB 30.347 30.347 30.030 0.317 RESID 89 (E): H 7.838 7.838 8.211 -0.373 RESID 90 (G): N 108.622 108.622 107.998 0.624 RESID 90 (G): C 175.985 175.985 175.178 0.807 RESID 90 (G): CA 46.215 46.215 45.902 0.313 RESID 90 (G): H 7.992 7.992 7.631 0.361 RESID 91 (K): N 117.355 117.355 120.352 -2.997 RESID 91 (K): HA 4.326 4.326 4.347 -0.021 RESID 91 (K): C 177.518 177.518 177.524 -0.006 RESID 91 (K): CA 56.487 56.487 57.182 -0.695 RESID 91 (K): CB 35.117 35.117 32.606 2.511 RESID 91 (K): H 8.047 8.047 7.897 0.150 RESID 92 (L): N 121.641 121.641 120.950 0.691 RESID 92 (L): HA 3.953 3.953 4.087 -0.134 RESID 92 (L): C 177.518 177.518 177.675 -0.157 RESID 92 (L): CA 57.496 57.496 57.546 -0.050 RESID 92 (L): CB 41.170 41.170 41.974 -0.804 RESID 92 (L): H 7.582 7.582 7.975 -0.393 RESID 93 (D): N 118.032 118.032 120.389 -2.357 RESID 93 (D): HA 4.218 4.218 4.410 -0.192 RESID 93 (D): C 179.344 179.344 178.677 0.667 RESID 93 (D): CA 57.955 57.955 57.300 0.655 RESID 93 (D): CB 39.886 39.886 40.216 -0.330 RESID 93 (D): H 8.194 8.194 8.444 -0.250 RESID 94 (G): N 107.012 107.012 108.550 -1.538 RESID 94 (G): C 176.368 176.368 176.327 0.041 RESID 94 (G): CA 46.398 46.398 46.624 -0.226 RESID 94 (G): H 8.271 8.271 7.884 0.387 RESID 95 (L): N 120.472 120.472 121.627 -1.155 RESID 95 (L): HA 4.252 4.252 4.154 0.098 RESID 95 (L): C 178.285 178.285 177.357 0.928 RESID 95 (L): CA 56.487 56.487 56.068 0.419 RESID 95 (L): CB 42.729 42.729 42.166 0.563 RESID 95 (L): H 7.475 7.475 7.841 -0.366 RESID 96 (L): N 116.181 116.181 117.610 -1.429 RESID 96 (L): HA 4.260 4.260 4.214 0.046 RESID 96 (L): C 176.186 176.186 177.269 -1.083 RESID 96 (L): CA 54.561 54.561 55.320 -0.759 RESID 96 (L): CB 42.271 42.271 41.788 0.482 RESID 96 (L): H 7.394 7.394 7.315 0.079 N HA C CA CB H RESID 6 (I): 2.538 -0.175 0.031 0.694 -0.284 0.427 RESID 7 (A): -0.701 0.052 0.702 0.528 -0.101 0.272 RESID 8 (S): -3.208 -0.027 0.775 -1.306 -0.324 -0.021 RESID 9 (M): -0.052 -0.104 3.087 0.635 2.579 0.084 RESID 10 (I): -3.629 0.079 -1.941 1.452 0.763 0.510 RESID 11 (K): -1.137 0.193 0.053 -1.841 0.397 -0.567 RESID 12 (G): -0.885 ----- -1.752 1.271 ----- -0.161 RESID 13 (N): -2.344 -0.301 -1.317 -1.433 -0.207 -0.392 RESID 14 (K): 0.515 -0.116 0.351 1.198 -1.555 -0.254 RESID 15 (V): 0.550 0.038 0.230 0.340 -2.576 0.345 RESID 16 (V): 2.357 -0.171 -0.446 0.882 -0.314 -0.126 RESID 17 (V): 2.108 -0.059 -0.635 -0.669 -0.224 -0.551 RESID 18 (F): 0.089 -0.053 0.375 0.701 -2.742 -0.447 RESID 19 (S): 4.523 0.368 1.089 0.346 3.228 0.181 RESID 20 (W): 1.243 0.966 3.052 -2.837 0.692 -0.241 RESID 21 (V): 1.978 ----- 0.693 3.183 -0.785 1.943 RESID 22 (T): ----- 0.012 1.028 -0.451 -0.102 ----- RESID 23 (C): -1.322 ----- 1.091 0.959 2.210 -1.547 RESID 24 (P): ----- 0.000 3.837 0.183 0.457 ----- RESID 25 (Y): 11.040 -0.218 1.191 2.708 0.416 2.273 RESID 26 (C): 8.206 -0.195 0.030 2.392 2.048 1.404 RESID 27 (V): 0.210 -0.075 1.541 -0.120 0.141 0.722 RESID 28 (R): 0.851 -0.005 0.260 -0.065 0.691 -0.465 RESID 29 (A): -0.606 -0.118 -0.712 -0.026 0.149 -0.301 RESID 30 (E): -1.415 -0.395 -1.062 0.912 -0.085 0.081 RESID 31 (K): -0.671 -0.082 0.707 0.302 -0.004 0.335 RESID 32 (L): 0.035 -0.012 0.301 0.708 0.857 -0.117 RESID 33 (L): -0.473 0.031 0.268 0.002 1.143 -0.618 RESID 34 (H): 1.113 0.231 -0.436 0.400 0.188 1.023 RESID 35 (A): -2.447 0.029 -0.369 -0.713 -0.596 -0.718 RESID 36 (R): -0.389 -0.264 0.608 0.965 2.376 -0.318 RESID 37 (T): 5.189 0.760 -3.021 -3.074 1.903 0.340 RESID 38 (K): -0.303 0.509 1.996 0.621 0.998 0.211 RESID 39 (D): 1.974 0.409 -2.029 -1.266 0.509 0.355 RESID 40 (I): -6.060 0.584 -0.116 -2.133 -0.126 -0.405 RESID 41 (T): 1.223 -0.493 -0.917 0.345 1.168 -0.027 RESID 42 (V): 0.135 -0.669 -0.411 0.771 -0.933 -0.266 RESID 43 (H): -1.103 -0.403 1.272 -0.055 -0.383 -0.097 RESID 44 (Y): -1.673 0.424 1.441 -0.462 -2.011 -0.246 RESID 45 (V): -1.139 0.481 0.252 0.275 0.271 0.680 RESID 46 (D): -2.814 -0.042 -0.370 -1.911 -4.606 2.480 RESID 47 (K): 0.939 0.365 -1.064 -2.001 0.010 0.031 RESID 48 (M): -2.475 ----- 0.549 0.191 3.523 -0.703 RESID 49 (S): ----- -0.005 0.239 0.701 ----- ----- RESID 50 (E): -1.504 0.517 -1.577 -0.797 -0.962 1.411 RESID 51 (G): 1.754 ----- -0.283 1.837 ----- 0.042 RESID 52 (E): -0.287 0.177 0.844 0.162 -0.526 0.941 RESID 53 (Q): 3.890 0.014 0.873 0.446 -1.137 0.011 RESID 54 (L): 0.718 -0.090 0.172 1.072 -0.274 0.609 RESID 55 (R): -0.727 -0.085 1.828 1.016 -0.180 -0.071 RESID 56 (G): 3.377 ----- 0.273 0.201 ----- 0.554 RESID 57 (E): 3.044 0.036 1.002 0.430 0.717 0.415 RESID 58 (I): 1.172 -0.183 0.094 0.686 0.570 1.035 RESID 59 (Y): 1.136 -0.138 -0.127 0.043 -0.825 -0.133 RESID 60 (Q): 2.095 -0.249 0.263 0.119 0.018 0.107 RESID 61 (A): -1.712 -0.021 0.702 0.280 0.296 0.483 RESID 62 (Y): 0.255 -0.090 -0.062 1.036 0.160 0.089 RESID 63 (K): 2.670 0.273 -1.027 -0.406 -0.667 0.207 RESID 64 (H): 2.451 0.386 1.813 0.828 1.565 -0.602 RESID 65 (E): 7.809 -0.068 -1.011 0.349 1.152 0.447 RESID 66 (T): -4.758 -0.245 1.347 -1.006 0.324 -1.250 RESID 67 (V): -5.029 ----- -1.103 -4.168 0.662 -0.873 RESID 68 (P): ----- 1.022 0.740 -0.891 2.386 ----- RESID 69 (A): 3.281 0.162 -1.084 0.081 1.077 0.732 RESID 70 (I): 2.203 -0.272 -1.505 1.714 -1.390 0.480 RESID 71 (F): 3.938 -0.366 0.057 -0.083 -1.774 -0.056 RESID 72 (I): -2.450 0.228 1.398 -0.004 0.506 -0.482 RESID 73 (N): 2.315 0.355 -0.380 0.297 0.256 1.382 RESID 74 (G): 1.369 ----- -1.627 -0.405 ----- 0.833 RESID 75 (N): -0.975 0.072 -0.017 -1.206 0.172 0.076 RESID 76 (F): 0.918 -0.865 0.783 0.999 -1.303 0.447 RESID 77 (I): 0.586 ----- 1.633 -0.137 -4.441 0.081 RESID 78 (G): ----- ----- -1.399 -0.030 ----- ----- RESID 79 (G): -2.911 ----- 1.030 -1.182 ----- 1.310 RESID 80 (C): -1.898 ----- 0.777 2.386 -0.171 -0.411 RESID 81 (S): ----- -0.170 1.899 0.023 ----- ----- RESID 82 (D): 0.461 -0.042 0.015 0.261 0.988 -0.895 RESID 83 (L): 0.860 -0.193 -0.307 -0.031 0.106 -0.047 RESID 84 (E): -0.724 -0.093 0.424 0.564 0.226 -0.193 RESID 85 (A): 0.427 0.127 0.518 0.166 -0.274 -0.068 RESID 86 (L): -0.089 0.086 0.555 0.348 1.505 0.040 RESID 87 (D): -0.772 0.080 1.217 -0.170 1.218 0.300 RESID 88 (K): 2.647 -0.096 -0.111 0.960 -0.296 0.346 RESID 89 (E): -0.562 0.009 -0.318 -0.362 0.317 -0.373 RESID 90 (G): 0.624 ----- 0.807 0.313 ----- 0.361 RESID 91 (K): -2.997 -0.021 -0.006 -0.695 2.511 0.150 RESID 92 (L): 0.691 -0.134 -0.157 -0.050 -0.804 -0.393 RESID 93 (D): -2.357 -0.192 0.667 0.655 -0.330 -0.250 RESID 94 (G): -1.538 ----- 0.041 -0.226 ----- 0.387 RESID 95 (L): -1.155 0.098 0.928 0.419 0.563 -0.366 RESID 96 (L): -1.429 0.046 -1.083 -0.759 0.482 0.079 DATA CS_STAT_INFO N RMS: 2.722 ppm Count: 85 Average Difference: -0.339 +/- 2.717 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 94 Average Difference: -0.050 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 1.149 ppm Count: 92 Average Difference: -0.225 +/- 1.133 ppm DATA CS_STAT_INFO CA RMS: 1.182 ppm Count: 92 Average Difference: -0.122 +/- 1.182 ppm DATA CS_STAT_INFO CB RMS: 1.381 ppm Count: 82 Average Difference: -0.119 +/- 1.384 ppm DATA CS_STAT_INFO HN RMS: 0.698 ppm Count: 85 Average Difference: -0.141 +/- 0.687 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 5 (S): HA 4.492 4.492 4.611 -0.119 RESID 5 (S): C 176.496 176.496 174.849 1.647 RESID 5 (S): CA 59.422 59.422 56.042 3.380 RESID 5 (S): CB 64.100 64.100 64.548 -0.448 RESID 6 (I): N 120.626 120.626 119.836 0.790 RESID 6 (I): HA 3.811 3.811 3.855 -0.044 RESID 6 (I): C 176.952 176.952 176.988 -0.036 RESID 6 (I): CA 64.100 64.100 64.441 -0.341 RESID 6 (I): CB 37.410 37.410 37.526 -0.116 RESID 6 (I): H 9.168 9.168 8.761 0.407 RESID 7 (A): N 122.320 122.320 122.985 -0.665 RESID 7 (A): HA 3.894 3.894 3.846 0.048 RESID 7 (A): C 179.837 179.837 179.149 0.688 RESID 7 (A): CA 55.203 55.203 54.873 0.330 RESID 7 (A): CB 18.148 18.148 17.863 0.285 RESID 7 (A): H 7.882 7.882 8.365 -0.483 RESID 8 (S): N 110.329 110.329 113.919 -3.590 RESID 8 (S): HA 4.227 4.227 4.251 -0.024 RESID 8 (S): C 177.409 177.409 176.894 0.515 RESID 8 (S): CA 60.156 60.156 61.066 -0.910 RESID 8 (S): CB 62.908 62.908 63.334 -0.425 RESID 8 (S): H 7.647 7.647 7.704 -0.057 RESID 9 (M): N 122.133 122.133 121.905 0.228 RESID 9 (M): HA 4.127 4.127 4.157 -0.030 RESID 9 (M): C 180.841 180.841 178.446 2.395 RESID 9 (M): CA 59.147 59.147 58.952 0.195 RESID 9 (M): CB 35.025 35.025 32.404 2.620 RESID 9 (M): H 7.787 7.787 7.417 0.370 RESID 10 (I): N 115.009 115.009 118.451 -3.442 RESID 10 (I): HA 3.762 3.762 3.771 -0.009 RESID 10 (I): C 174.981 174.981 177.216 -2.235 RESID 10 (I): CA 65.293 65.293 62.813 2.480 RESID 10 (I): CB 37.776 37.776 35.752 2.024 RESID 10 (I): H 8.315 8.315 8.120 0.195 RESID 11 (K): N 117.153 117.153 117.776 -0.623 RESID 11 (K): HA 4.509 4.509 4.298 0.211 RESID 11 (K): C 177.774 177.774 178.146 -0.372 RESID 11 (K): CA 55.479 55.479 56.959 -1.480 RESID 11 (K): CB 32.273 32.273 32.314 -0.041 RESID 11 (K): H 6.877 6.877 7.638 -0.761 RESID 12 (G): N 106.134 106.134 108.530 -2.396 RESID 12 (G): C 172.553 172.553 174.750 -2.197 RESID 12 (G): CA 46.306 46.306 45.736 0.570 RESID 12 (G): H 7.757 7.757 8.131 -0.374 RESID 13 (N): N 115.402 115.402 116.920 -1.518 RESID 13 (N): HA 4.592 4.592 4.978 -0.386 RESID 13 (N): C 174.068 174.068 174.761 -0.693 RESID 13 (N): CA 50.159 50.159 51.888 -1.729 RESID 13 (N): CB 40.895 40.895 40.993 -0.098 RESID 13 (N): H 7.214 7.214 7.681 -0.467 RESID 14 (K): N 122.033 122.033 121.986 0.047 RESID 14 (K): HA 4.069 4.069 4.060 0.009 RESID 14 (K): C 176.533 176.533 176.169 0.364 RESID 14 (K): CA 59.973 59.973 58.627 1.346 RESID 14 (K): CB 31.540 31.540 33.242 -1.702 RESID 14 (K): H 8.351 8.351 8.512 -0.161 RESID 15 (V): N 117.450 117.450 117.301 0.149 RESID 15 (V): HA 5.024 5.024 5.095 -0.071 RESID 15 (V): C 174.543 174.543 174.759 -0.216 RESID 15 (V): CA 60.340 60.340 60.690 -0.350 RESID 15 (V): CB 32.732 32.732 33.873 -1.141 RESID 15 (V): H 8.021 8.021 7.896 0.125 RESID 16 (V): N 128.604 128.604 127.493 1.111 RESID 16 (V): HA 4.891 4.891 4.943 -0.052 RESID 16 (V): C 173.922 173.922 174.645 -0.723 RESID 16 (V): CA 61.349 61.349 60.668 0.681 RESID 16 (V): CB 35.208 35.208 35.011 0.197 RESID 16 (V): H 8.909 8.909 9.059 -0.150 RESID 17 (V): N 126.814 126.814 125.310 1.504 RESID 17 (V): HA 5.015 5.015 5.088 -0.073 RESID 17 (V): C 173.593 173.593 174.690 -1.097 RESID 17 (V): CA 59.881 59.881 59.927 -0.046 RESID 17 (V): CB 35.483 35.483 35.692 -0.209 RESID 17 (V): H 8.359 8.359 8.939 -0.580 RESID 18 (F): N 125.697 125.697 125.066 0.631 RESID 18 (F): HA 5.414 5.414 5.437 -0.023 RESID 18 (F): C 175.364 175.364 175.071 0.293 RESID 18 (F): CA 57.129 57.129 56.701 0.428 RESID 18 (F): CB 39.336 39.336 41.805 -2.469 RESID 18 (F): H 9.015 9.015 9.104 -0.089 RESID 19 (S): N 120.570 120.570 116.064 4.506 RESID 19 (S): HA 5.215 5.215 4.833 0.382 RESID 19 (S): C 173.539 173.539 172.481 1.058 RESID 19 (S): CA 57.863 57.863 57.475 0.388 RESID 19 (S): CB 69.512 69.512 66.510 3.002 RESID 19 (S): H 9.137 9.137 9.362 -0.225 RESID 20 (W): N 122.520 122.520 121.368 1.152 RESID 20 (W): HA 5.945 5.945 5.062 0.883 RESID 20 (W): C 178.030 178.030 175.091 2.939 RESID 20 (W): CA 54.011 54.011 55.603 -1.592 RESID 20 (W): CB 33.190 33.190 31.416 1.774 RESID 20 (W): H 8.520 8.520 8.620 -0.100 RESID 21 (V): N 124.864 124.864 118.229 6.635 RESID 21 (V): C 177.208 177.208 175.704 1.504 RESID 21 (V): CA 65.384 65.384 61.376 4.008 RESID 21 (V): CB 32.273 32.273 32.350 -0.077 RESID 21 (V): H 9.956 9.956 7.768 2.188 RESID 22 (T): HA 4.542 4.542 4.546 -0.004 RESID 22 (T): C 174.269 174.269 173.695 0.574 RESID 22 (T): CA 60.982 60.982 60.949 0.033 RESID 22 (T): CB 69.237 69.237 69.450 -0.213 RESID 23 (C): N 127.689 127.689 126.571 1.118 RESID 23 (C): C 175.054 175.054 173.394 1.660 RESID 23 (C): CA 56.396 56.396 56.066 0.330 RESID 23 (C): CB 32.273 32.273 30.127 2.146 RESID 23 (C): H 7.013 7.013 8.377 -1.364 RESID 24 (P): HA 4.301 4.301 4.294 0.007 RESID 24 (P): C 180.202 180.202 176.590 3.612 RESID 24 (P): CA 64.467 64.467 64.433 0.034 RESID 24 (P): CB 32.182 32.182 31.426 0.756 RESID 25 (Y): N 126.810 126.810 115.997 10.813 RESID 25 (Y): HA 4.310 4.310 4.342 -0.032 RESID 25 (Y): C 178.632 178.632 178.055 0.577 RESID 25 (Y): CA 61.715 61.715 58.633 3.082 RESID 25 (Y): CB 37.776 37.776 37.559 0.217 RESID 25 (Y): H 9.569 9.569 7.499 2.070 RESID 26 (C): N 127.984 127.984 120.997 6.987 RESID 26 (C): HA 4.019 4.019 4.175 -0.156 RESID 26 (C): C 176.642 176.642 176.778 -0.136 RESID 26 (C): CA 64.559 64.559 62.425 2.135 RESID 26 (C): CB 28.238 28.238 26.152 2.086 RESID 26 (C): H 9.239 9.239 7.829 1.410 RESID 27 (V): N 121.054 121.054 120.408 0.646 RESID 27 (V): HA 3.587 3.587 3.754 -0.167 RESID 27 (V): C 178.614 178.614 177.386 1.228 RESID 27 (V): CA 66.760 66.760 66.476 0.284 RESID 27 (V): CB 32.090 32.090 31.827 0.263 RESID 27 (V): H 8.402 8.402 7.570 0.832 RESID 28 (R): N 119.686 119.686 118.710 0.976 RESID 28 (R): HA 3.961 3.961 3.920 0.041 RESID 28 (R): C 178.742 178.742 178.286 0.456 RESID 28 (R): CA 59.606 59.606 59.680 -0.074 RESID 28 (R): CB 30.622 30.622 29.751 0.871 RESID 28 (R): H 7.655 7.655 8.172 -0.517 RESID 29 (A): N 122.324 122.324 122.229 0.095 RESID 29 (A): HA 4.011 4.011 4.034 -0.023 RESID 29 (A): C 178.906 178.906 179.450 -0.544 RESID 29 (A): CA 55.112 55.112 55.149 -0.037 RESID 29 (A): CB 18.607 18.607 18.389 0.218 RESID 29 (A): H 8.175 8.175 7.748 0.427 RESID 30 (E): N 117.151 117.151 118.182 -1.031 RESID 30 (E): HA 3.537 3.537 3.991 -0.454 RESID 30 (E): C 178.030 178.030 179.222 -1.192 RESID 30 (E): CA 60.615 60.615 59.474 1.141 RESID 30 (E): CB 29.522 29.522 29.449 0.073 RESID 30 (E): H 8.689 8.689 8.454 0.235 RESID 31 (K): N 119.597 119.597 120.153 -0.556 RESID 31 (K): HA 4.036 4.036 4.081 -0.045 RESID 31 (K): C 179.746 179.746 178.386 1.360 RESID 31 (K): CA 59.789 59.789 59.255 0.534 RESID 31 (K): CB 32.548 32.548 32.471 0.077 RESID 31 (K): H 8.359 8.359 7.639 0.720 RESID 32 (L): N 121.147 121.147 121.419 -0.272 RESID 32 (L): HA 4.052 4.052 4.068 -0.016 RESID 32 (L): C 179.198 179.198 179.080 0.118 RESID 32 (L): CA 58.505 58.505 57.817 0.688 RESID 32 (L): CB 42.179 42.179 41.311 0.868 RESID 32 (L): H 7.610 7.610 7.883 -0.273 RESID 33 (L): N 118.120 118.120 117.986 0.134 RESID 33 (L): HA 3.762 3.762 3.781 -0.019 RESID 33 (L): C 179.234 179.234 178.882 0.352 RESID 33 (L): CA 58.414 58.414 58.436 -0.022 RESID 33 (L): CB 42.454 42.454 41.480 0.974 RESID 33 (L): H 7.904 7.904 8.603 -0.699 RESID 34 (H): N 117.939 117.939 117.206 0.733 RESID 34 (H): HA 4.633 4.633 4.338 0.295 RESID 34 (H): C 176.879 176.879 177.209 -0.330 RESID 34 (H): CA 59.422 59.422 59.017 0.405 RESID 34 (H): CB 30.072 30.072 30.075 -0.002 RESID 34 (H): H 8.876 8.876 7.682 1.194 RESID 35 (A): N 118.133 118.133 121.451 -3.318 RESID 35 (A): HA 4.285 4.285 4.207 0.078 RESID 35 (A): C 178.395 178.395 178.786 -0.391 RESID 35 (A): CA 53.185 53.185 54.099 -0.914 RESID 35 (A): CB 18.515 18.515 19.074 -0.559 RESID 35 (A): H 7.229 7.229 7.896 -0.667 RESID 36 (R): N 115.692 115.692 116.257 -0.565 RESID 36 (R): HA 4.442 4.442 4.535 -0.093 RESID 36 (R): C 175.693 175.693 175.373 0.320 RESID 36 (R): CA 54.745 54.745 54.156 0.589 RESID 36 (R): CB 32.548 32.548 30.599 1.949 RESID 36 (R): H 7.647 7.647 7.849 -0.202 RESID 37 (T): N 114.964 114.964 110.110 4.854 RESID 37 (T): HA 4.651 4.651 3.845 0.806 RESID 37 (T): C 170.636 170.636 173.576 -2.940 RESID 37 (T): CA 60.523 60.523 63.742 -3.219 RESID 37 (T): CB 68.870 68.870 66.348 2.522 RESID 37 (T): H 8.087 8.087 7.852 0.235 RESID 38 (K): N 121.835 121.835 122.783 -0.948 RESID 38 (K): HA 4.667 4.667 4.127 0.540 RESID 38 (K): C 178.139 178.139 175.758 2.381 RESID 38 (K): CA 55.295 55.295 55.595 -0.300 RESID 38 (K): CB 32.732 32.732 31.904 0.828 RESID 38 (K): H 8.299 8.299 8.031 0.268 RESID 39 (D): N 128.517 128.517 127.435 1.082 RESID 39 (D): HA 4.883 4.883 4.432 0.451 RESID 39 (D): C 172.754 172.754 174.936 -2.182 RESID 39 (D): CA 54.103 54.103 55.600 -1.497 RESID 39 (D): CB 40.987 40.987 40.982 0.005 RESID 39 (D): H 8.823 8.823 8.393 0.430 RESID 40 (I): N 116.959 116.959 123.922 -6.963 RESID 40 (I): HA 5.273 5.273 4.895 0.378 RESID 40 (I): C 174.470 174.470 174.718 -0.248 RESID 40 (I): CA 57.038 57.038 59.019 -1.981 RESID 40 (I): CB 41.720 41.720 41.896 -0.176 RESID 40 (I): H 7.273 7.273 7.823 -0.550 RESID 41 (T): N 125.545 125.545 122.466 3.079 RESID 41 (T): HA 4.260 4.260 4.519 -0.259 RESID 41 (T): C 171.476 171.476 171.920 -0.444 RESID 41 (T): CA 61.807 61.807 61.345 0.462 RESID 41 (T): CB 72.172 72.172 70.855 1.317 RESID 41 (T): H 8.564 8.564 8.600 -0.036 RESID 42 (V): N 126.913 126.913 125.331 1.582 RESID 42 (V): HA 4.243 4.243 4.751 -0.508 RESID 42 (V): C 174.086 174.086 174.012 0.074 RESID 42 (V): CA 60.248 60.248 59.888 0.360 RESID 42 (V): CB 32.824 32.824 34.399 -1.575 RESID 42 (V): H 8.271 8.271 8.153 0.118 RESID 43 (H): N 127.392 127.392 128.006 -0.614 RESID 43 (H): HA 4.567 4.567 4.752 -0.185 RESID 43 (H): C 174.543 174.543 174.170 0.373 RESID 43 (H): CA 54.103 54.103 54.721 -0.618 RESID 43 (H): CB 31.815 31.815 32.102 -0.287 RESID 43 (H): H 8.829 8.829 8.904 -0.075 RESID 44 (Y): N 126.221 126.221 126.376 -0.155 RESID 44 (Y): HA 5.206 5.206 5.245 -0.039 RESID 44 (Y): C 177.865 177.865 176.720 1.145 RESID 44 (Y): CA 57.313 57.313 55.182 2.131 RESID 44 (Y): CB 35.850 35.850 36.785 -0.935 RESID 44 (Y): H 8.938 8.938 9.119 -0.181 RESID 45 (V): N 120.086 120.086 119.991 0.095 RESID 45 (V): HA 4.351 4.351 4.177 0.174 RESID 45 (V): C 176.952 176.952 176.577 0.375 RESID 45 (V): CA 63.917 63.917 64.218 -0.301 RESID 45 (V): CB 31.264 31.264 31.407 -0.143 RESID 45 (V): H 9.037 9.037 8.231 0.806 RESID 46 (D): N 118.427 118.427 118.418 0.009 RESID 46 (D): HA 4.409 4.409 4.663 -0.254 RESID 46 (D): C 176.989 176.989 177.034 -0.045 RESID 46 (D): CA 54.745 54.745 55.010 -0.265 RESID 46 (D): CB 36.859 36.859 41.361 -4.502 RESID 46 (D): H 10.711 10.711 8.630 2.081 RESID 47 (K): N 119.396 119.396 119.168 0.228 RESID 47 (K): HA 4.542 4.542 4.332 0.210 RESID 47 (K): C 176.350 176.350 177.648 -1.298 RESID 47 (K): CA 55.020 55.020 56.559 -1.539 RESID 47 (K): CB 32.640 32.640 33.273 -0.633 RESID 47 (K): H 7.801 7.801 8.054 -0.253 RESID 48 (M): N 118.957 118.957 120.323 -1.366 RESID 48 (M): C 177.500 177.500 178.294 -0.794 RESID 48 (M): CA 54.928 54.928 56.435 -1.507 RESID 48 (M): CB 36.492 36.492 32.730 3.762 RESID 48 (M): H 7.331 7.331 8.252 -0.921 RESID 49 (S): HA 4.260 4.260 4.182 0.078 RESID 49 (S): C 176.898 176.898 176.786 0.112 RESID 49 (S): CA 61.899 61.899 61.686 0.213 RESID 50 (E): N 121.350 121.350 120.904 0.446 RESID 50 (E): HA 4.750 4.750 4.209 0.541 RESID 50 (E): C 176.971 176.971 178.425 -1.454 RESID 50 (E): CA 56.487 56.487 56.961 -0.474 RESID 50 (E): CB 28.238 28.238 29.485 -1.246 RESID 50 (E): H 10.024 10.024 8.805 1.219 RESID 51 (G): N 109.546 109.546 108.287 1.259 RESID 51 (G): C 175.602 175.602 175.665 -0.063 RESID 51 (G): CA 48.875 48.875 47.058 1.817 RESID 51 (G): H 8.124 8.124 8.004 0.120 RESID 52 (E): N 120.614 120.614 120.975 -0.361 RESID 52 (E): HA 4.202 4.202 3.954 0.248 RESID 52 (E): C 180.056 180.056 178.905 1.151 RESID 52 (E): CA 59.422 59.422 59.486 -0.064 RESID 52 (E): CB 28.971 28.971 29.253 -0.282 RESID 52 (E): H 8.821 8.821 7.980 0.841 RESID 53 (Q): N 123.591 123.591 119.156 4.435 RESID 53 (Q): HA 4.144 4.144 4.116 0.028 RESID 53 (Q): C 179.600 179.600 178.031 1.569 RESID 53 (Q): CA 59.056 59.056 58.691 0.365 RESID 53 (Q): CB 27.687 27.687 28.730 -1.043 RESID 53 (Q): H 8.117 8.117 8.268 -0.151 RESID 54 (L): N 120.960 120.960 119.782 1.178 RESID 54 (L): HA 4.011 4.011 4.096 -0.085 RESID 54 (L): C 179.417 179.417 179.522 -0.105 RESID 54 (L): CA 57.863 57.863 56.712 1.151 RESID 54 (L): CB 40.436 40.436 40.619 -0.183 RESID 54 (L): H 8.249 8.249 7.470 0.779 RESID 55 (R): N 118.038 118.038 120.127 -2.089 RESID 55 (R): HA 3.795 3.795 3.947 -0.152 RESID 55 (R): C 180.439 180.439 178.672 1.767 RESID 55 (R): CA 60.615 60.615 59.689 0.926 RESID 55 (R): CB 29.522 29.522 30.026 -0.504 RESID 55 (R): H 8.402 8.402 8.698 -0.296 RESID 56 (G): N 110.675 110.675 107.085 3.590 RESID 56 (G): C 176.350 176.350 176.155 0.195 RESID 56 (G): CA 47.224 47.224 47.265 -0.041 RESID 56 (G): H 8.376 8.376 8.279 0.097 RESID 57 (E): N 124.469 124.469 121.842 2.627 RESID 57 (E): HA 4.077 4.077 4.138 -0.060 RESID 57 (E): C 180.184 180.184 179.099 1.085 RESID 57 (E): CA 59.606 59.606 58.648 0.959 RESID 57 (E): CB 29.980 29.980 29.073 0.907 RESID 57 (E): H 8.146 8.146 7.497 0.649 RESID 58 (I): N 121.352 121.352 120.727 0.625 RESID 58 (I): HA 3.687 3.687 3.866 -0.179 RESID 58 (I): C 178.030 178.030 177.733 0.297 RESID 58 (I): CA 65.568 65.568 65.369 0.199 RESID 58 (I): CB 38.327 38.327 37.968 0.360 RESID 58 (I): H 8.201 8.201 7.441 0.760 RESID 59 (Y): N 121.934 121.934 121.058 0.876 RESID 59 (Y): HA 4.135 4.135 4.335 -0.200 RESID 59 (Y): C 178.322 178.322 178.492 -0.170 RESID 59 (Y): CA 61.991 61.991 61.873 0.118 RESID 59 (Y): CB 37.960 37.960 38.744 -0.784 RESID 59 (Y): H 8.256 8.256 8.670 -0.414 RESID 60 (Q): N 119.694 119.694 117.907 1.787 RESID 60 (Q): HA 3.679 3.679 4.007 -0.328 RESID 60 (Q): C 177.336 177.336 176.940 0.396 RESID 60 (Q): CA 58.780 58.780 58.542 0.238 RESID 60 (Q): CB 28.513 28.513 28.636 -0.123 RESID 60 (Q): H 8.512 8.512 8.248 0.264 RESID 61 (A): N 117.444 117.444 119.390 -1.946 RESID 61 (A): HA 3.969 3.969 4.065 -0.096 RESID 61 (A): C 179.180 179.180 178.088 1.092 RESID 61 (A): CA 53.736 53.736 53.557 0.179 RESID 61 (A): CB 19.157 19.157 19.032 0.125 RESID 61 (A): H 7.749 7.749 7.568 0.181 RESID 62 (Y): N 113.265 113.265 113.692 -0.427 RESID 62 (Y): HA 4.525 4.525 4.677 -0.152 RESID 62 (Y): C 175.036 175.036 175.387 -0.351 RESID 62 (Y): CA 57.313 57.313 57.841 -0.528 RESID 62 (Y): CB 38.969 38.969 39.555 -0.586 RESID 62 (Y): H 7.801 7.801 8.038 -0.237 RESID 63 (K): N 117.584 117.584 115.377 2.207 RESID 63 (K): HA 3.504 3.504 3.144 0.360 RESID 63 (K): C 173.812 173.812 174.241 -0.429 RESID 63 (K): CA 56.671 56.671 56.993 -0.322 RESID 63 (K): CB 28.513 28.513 29.383 -0.870 RESID 63 (K): H 8.098 8.098 7.732 0.366 RESID 64 (H): N 118.618 118.618 114.842 3.776 RESID 64 (H): HA 4.957 4.957 4.645 0.312 RESID 64 (H): C 175.985 175.985 175.178 0.807 RESID 64 (H): CA 55.754 55.754 55.138 0.616 RESID 64 (H): CB 34.933 34.933 33.621 1.312 RESID 64 (H): H 6.524 6.524 7.377 -0.853 RESID 65 (E): N 126.723 126.723 121.540 5.183 RESID 65 (E): HA 4.393 4.393 4.546 -0.153 RESID 65 (E): C 175.346 175.346 175.912 -0.566 RESID 65 (E): CA 56.946 56.946 57.392 -0.446 RESID 65 (E): CB 32.273 32.273 30.982 1.291 RESID 65 (E): H 9.188 9.188 8.722 0.466 RESID 66 (T): N 108.043 108.043 108.946 -0.903 RESID 66 (T): HA 4.393 4.393 4.512 -0.119 RESID 66 (T): C 174.579 174.579 173.139 1.440 RESID 66 (T): CA 59.698 59.698 60.819 -1.121 RESID 66 (T): CB 71.071 71.071 71.731 -0.660 RESID 66 (T): H 6.296 6.296 7.365 -1.069 RESID 67 (V): N 112.473 112.473 114.982 -2.509 RESID 67 (V): C 173.027 173.027 174.790 -1.763 RESID 67 (V): CA 58.047 58.047 62.069 -4.022 RESID 67 (V): CB 32.182 32.182 31.126 1.056 RESID 67 (V): H 7.688 7.688 8.545 -0.857 RESID 68 (P): HA 5.430 5.430 4.371 1.059 RESID 68 (P): C 176.405 176.405 175.312 1.093 RESID 68 (P): CA 61.807 61.807 62.919 -1.112 RESID 68 (P): CB 34.841 34.841 32.133 2.708 RESID 69 (A): N 124.309 124.309 121.632 2.677 RESID 69 (A): HA 4.808 4.808 4.545 0.263 RESID 69 (A): C 175.273 175.273 176.166 -0.893 RESID 69 (A): CA 51.351 51.351 50.986 0.365 RESID 69 (A): CB 21.725 21.725 20.985 0.740 RESID 69 (A): H 8.952 8.952 8.024 0.928 RESID 70 (I): N 124.569 124.569 121.296 3.273 RESID 70 (I): HA 4.550 4.550 4.893 -0.343 RESID 70 (I): C 172.553 172.553 174.037 -1.484 RESID 70 (I): CA 62.082 62.082 60.146 1.936 RESID 70 (I): CB 40.069 40.069 41.417 -1.348 RESID 70 (I): H 8.447 8.447 8.385 0.062 RESID 71 (F): N 127.490 127.490 124.005 3.485 RESID 71 (F): HA 5.223 5.223 5.681 -0.458 RESID 71 (F): C 174.798 174.798 174.949 -0.151 RESID 71 (F): CA 56.121 56.121 56.030 0.091 RESID 71 (F): CB 42.087 42.087 43.494 -1.407 RESID 71 (F): H 9.219 9.219 9.245 -0.026 RESID 72 (I): N 118.614 118.614 121.787 -3.173 RESID 72 (I): HA 5.107 5.107 5.041 0.066 RESID 72 (I): C 177.518 177.518 176.170 1.348 RESID 72 (I): CA 60.523 60.523 60.446 0.077 RESID 72 (I): CB 40.987 40.987 40.510 0.477 RESID 72 (I): H 8.715 8.715 9.228 -0.513 RESID 73 (N): N 129.431 129.431 127.037 2.394 RESID 73 (N): HA 4.667 4.667 4.393 0.274 RESID 73 (N): C 175.273 175.273 175.735 -0.462 RESID 73 (N): CA 54.561 54.561 54.708 -0.146 RESID 73 (N): CB 37.318 37.318 37.189 0.129 RESID 73 (N): H 10.691 10.691 9.440 1.251 RESID 74 (G): N 104.235 104.235 102.004 2.231 RESID 74 (G): C 172.754 172.754 174.325 -1.571 RESID 74 (G): CA 45.022 45.022 45.283 -0.261 RESID 74 (G): H 9.529 9.529 8.865 0.664 RESID 75 (N): N 119.009 119.009 119.204 -0.195 RESID 75 (N): HA 5.098 5.098 5.136 -0.038 RESID 75 (N): C 174.269 174.269 173.721 0.548 RESID 75 (N): CA 51.626 51.626 51.956 -0.330 RESID 75 (N): CB 39.978 39.978 40.416 -0.438 RESID 75 (N): H 8.116 8.116 8.073 0.043 RESID 76 (F): N 124.901 124.901 122.096 2.805 RESID 76 (F): HA 3.654 3.654 5.234 -1.580 RESID 76 (F): C 175.273 175.273 174.825 0.448 RESID 76 (F): CA 57.863 57.863 56.364 1.499 RESID 76 (F): CB 38.877 38.877 41.237 -2.360 RESID 76 (F): H 9.004 9.004 8.674 0.330 RESID 77 (I): N 126.459 126.459 126.152 0.307 RESID 77 (I): C 174.506 174.506 173.111 1.395 RESID 77 (I): CA 58.505 58.505 59.845 -1.340 RESID 77 (I): CB 37.410 37.410 41.903 -4.493 RESID 77 (I): H 8.161 8.161 8.245 -0.084 RESID 78 (G): C 172.005 172.005 173.103 -1.098 RESID 78 (G): CA 43.555 43.555 44.184 -0.629 RESID 79 (G): N 109.745 109.745 111.564 -1.819 RESID 79 (G): C 174.981 174.981 174.118 0.863 RESID 79 (G): CA 43.463 43.463 44.691 -1.228 RESID 79 (G): H 9.114 9.114 7.886 1.228 RESID 80 (C): N 120.764 120.764 122.159 -1.395 RESID 80 (C): C 176.533 176.533 176.287 0.246 RESID 80 (C): CA 63.825 63.825 62.532 1.293 RESID 80 (C): CB 26.770 26.770 27.284 -0.514 RESID 80 (C): H 8.571 8.571 8.762 -0.191 RESID 81 (S): HA 3.903 3.903 4.096 -0.193 RESID 81 (S): C 177.318 177.318 175.828 1.490 RESID 81 (S): CA 61.440 61.440 61.449 -0.009 RESID 82 (D): N 122.226 122.226 122.705 -0.479 RESID 82 (D): HA 4.351 4.351 4.383 -0.032 RESID 82 (D): C 177.993 177.993 177.960 0.033 RESID 82 (D): CA 57.129 57.129 56.576 0.553 RESID 82 (D): CB 41.537 41.537 40.651 0.885 RESID 82 (D): H 7.060 7.060 7.713 -0.653 RESID 83 (L): N 121.542 121.542 120.545 0.997 RESID 83 (L): HA 3.787 3.787 4.003 -0.216 RESID 83 (L): C 177.957 177.957 178.363 -0.406 RESID 83 (L): CA 57.863 57.863 57.972 -0.109 RESID 83 (L): CB 42.087 42.087 42.020 0.067 RESID 83 (L): H 7.793 7.793 7.956 -0.163 RESID 84 (E): N 117.702 117.702 118.753 -1.051 RESID 84 (E): HA 3.820 3.820 3.896 -0.076 RESID 84 (E): C 179.161 179.161 178.716 0.445 RESID 84 (E): CA 59.698 59.698 59.378 0.320 RESID 84 (E): CB 29.522 29.522 29.334 0.188 RESID 84 (E): H 8.432 8.432 8.002 0.430 RESID 85 (A): N 122.903 122.903 122.631 0.272 RESID 85 (A): HA 4.177 4.177 3.997 0.180 RESID 85 (A): C 179.892 179.892 179.296 0.596 RESID 85 (A): CA 55.295 55.295 55.269 0.026 RESID 85 (A): CB 17.781 17.781 18.328 -0.547 RESID 85 (A): H 7.890 7.890 7.891 -0.001 RESID 86 (L): N 118.087 118.087 118.372 -0.285 RESID 86 (L): HA 4.019 4.019 3.899 0.120 RESID 86 (L): C 179.764 179.764 178.906 0.858 RESID 86 (L): CA 57.680 57.680 57.544 0.136 RESID 86 (L): CB 42.821 42.821 41.279 1.542 RESID 86 (L): H 7.567 7.567 7.608 -0.041 RESID 87 (D): N 119.239 119.239 120.935 -1.696 RESID 87 (D): HA 4.501 4.501 4.327 0.174 RESID 87 (D): C 179.563 179.563 179.010 0.553 RESID 87 (D): CA 56.854 56.854 57.722 -0.868 RESID 87 (D): CB 41.996 41.996 40.796 1.200 RESID 87 (D): H 7.985 7.985 7.731 0.254 RESID 88 (K): N 121.741 121.741 119.943 1.798 RESID 88 (K): HA 4.036 4.036 4.094 -0.058 RESID 88 (K): C 178.778 178.778 178.874 -0.096 RESID 88 (K): CA 59.147 59.147 58.381 0.766 RESID 88 (K): CB 32.182 32.182 32.493 -0.311 RESID 88 (K): H 8.461 8.461 8.123 0.338 RESID 89 (E): N 115.496 115.496 115.654 -0.158 RESID 89 (E): HA 4.310 4.310 4.342 -0.032 RESID 89 (E): C 176.806 176.806 177.452 -0.646 RESID 89 (E): CA 56.212 56.212 56.125 0.087 RESID 89 (E): CB 30.347 30.347 29.744 0.603 RESID 89 (E): H 7.838 7.838 8.032 -0.194 RESID 90 (G): N 108.622 108.622 108.050 0.572 RESID 90 (G): C 175.985 175.985 175.176 0.809 RESID 90 (G): CA 46.215 46.215 46.139 0.076 RESID 90 (G): H 7.992 7.992 8.011 -0.019 RESID 91 (K): N 117.355 117.355 120.773 -3.418 RESID 91 (K): HA 4.326 4.326 4.292 0.034 RESID 91 (K): C 177.518 177.518 177.683 -0.165 RESID 91 (K): CA 56.487 56.487 57.485 -0.998 RESID 91 (K): CB 35.117 35.117 32.528 2.590 RESID 91 (K): H 8.047 8.047 7.742 0.305 RESID 92 (L): N 121.641 121.641 120.597 1.044 RESID 92 (L): HA 3.953 3.953 4.084 -0.131 RESID 92 (L): C 177.518 177.518 178.107 -0.589 RESID 92 (L): CA 57.496 57.496 57.883 -0.387 RESID 92 (L): CB 41.170 41.170 41.949 -0.779 RESID 92 (L): H 7.582 7.582 7.858 -0.276 RESID 93 (D): N 118.032 118.032 118.516 -0.484 RESID 93 (D): HA 4.218 4.218 4.459 -0.241 RESID 93 (D): C 179.344 179.344 177.854 1.490 RESID 93 (D): CA 57.955 57.955 56.778 1.177 RESID 93 (D): CB 39.886 39.886 40.308 -0.422 RESID 93 (D): H 8.194 8.194 7.699 0.495 RESID 94 (G): N 107.012 107.012 106.744 0.268 RESID 94 (G): C 176.368 176.368 175.423 0.945 RESID 94 (G): CA 46.398 46.398 46.324 0.074 RESID 94 (G): H 8.271 8.271 7.783 0.488 RESID 95 (L): N 120.472 120.472 119.357 1.115 RESID 95 (L): HA 4.252 4.252 4.279 -0.027 RESID 95 (L): C 178.285 178.285 177.109 1.176 RESID 95 (L): CA 56.487 56.487 55.110 1.377 RESID 95 (L): CB 42.729 42.729 42.431 0.298 RESID 95 (L): H 7.475 7.475 7.579 -0.104 RESID 96 (L): N 116.181 116.181 119.498 -3.317 RESID 96 (L): HA 4.260 4.260 4.133 0.127 RESID 96 (L): C 176.186 176.186 175.736 0.450 RESID 96 (L): CA 54.561 54.561 55.974 -1.413 RESID 96 (L): CB 42.271 42.271 42.672 -0.401 RESID 96 (L): H 7.394 7.394 7.073 0.321 N HA C CA CB H RESID 6 (I): 0.790 -0.044 -0.036 -0.341 -0.116 0.407 RESID 7 (A): -0.665 0.048 0.688 0.330 0.285 -0.483 RESID 8 (S): -3.590 -0.024 0.515 -0.910 -0.425 -0.057 RESID 9 (M): 0.228 -0.030 2.395 0.195 2.620 0.370 RESID 10 (I): -3.442 -0.009 -2.235 2.480 2.024 0.195 RESID 11 (K): -0.623 0.211 -0.372 -1.480 -0.041 -0.761 RESID 12 (G): -2.396 ----- -2.197 0.570 ----- -0.374 RESID 13 (N): -1.518 -0.386 -0.693 -1.729 -0.098 -0.467 RESID 14 (K): 0.047 0.009 0.364 1.346 -1.702 -0.161 RESID 15 (V): 0.149 -0.071 -0.216 -0.350 -1.141 0.125 RESID 16 (V): 1.111 -0.052 -0.723 0.681 0.197 -0.150 RESID 17 (V): 1.504 -0.073 -1.097 -0.046 -0.209 -0.580 RESID 18 (F): 0.631 -0.023 0.293 0.428 -2.469 -0.089 RESID 19 (S): 4.506 0.382 1.058 0.388 3.002 -0.225 RESID 20 (W): 1.152 0.883 2.939 -1.592 1.774 -0.100 RESID 21 (V): 6.635 ----- 1.504 4.008 -0.077 2.188 RESID 22 (T): ----- -0.004 0.574 0.033 -0.213 ----- RESID 23 (C): 1.118 ----- 1.660 0.330 2.146 -1.364 RESID 24 (P): ----- 0.007 3.612 0.034 0.756 ----- RESID 25 (Y): 10.813 -0.032 0.577 3.082 0.217 2.070 RESID 26 (C): 6.987 -0.156 -0.136 2.135 2.086 1.410 RESID 27 (V): 0.646 -0.167 1.228 0.284 0.263 0.832 RESID 28 (R): 0.976 0.041 0.456 -0.074 0.871 -0.517 RESID 29 (A): 0.095 -0.023 -0.544 -0.037 0.218 0.427 RESID 30 (E): -1.031 -0.454 -1.192 1.141 0.073 0.235 RESID 31 (K): -0.556 -0.045 1.360 0.534 0.077 0.720 RESID 32 (L): -0.272 -0.016 0.118 0.688 0.868 -0.273 RESID 33 (L): 0.134 -0.019 0.352 -0.022 0.974 -0.699 RESID 34 (H): 0.733 0.295 -0.330 0.405 -0.002 1.194 RESID 35 (A): -3.318 0.078 -0.391 -0.914 -0.559 -0.667 RESID 36 (R): -0.565 -0.093 0.320 0.589 1.949 -0.202 RESID 37 (T): 4.854 0.806 -2.940 -3.219 2.522 0.235 RESID 38 (K): -0.948 0.540 2.381 -0.300 0.828 0.268 RESID 39 (D): 1.082 0.451 -2.182 -1.497 0.005 0.430 RESID 40 (I): -6.963 0.378 -0.248 -1.981 -0.176 -0.550 RESID 41 (T): 3.079 -0.259 -0.444 0.462 1.317 -0.036 RESID 42 (V): 1.582 -0.508 0.074 0.360 -1.575 0.118 RESID 43 (H): -0.614 -0.185 0.373 -0.618 -0.287 -0.075 RESID 44 (Y): -0.155 -0.039 1.145 2.131 -0.935 -0.181 RESID 45 (V): 0.095 0.174 0.375 -0.301 -0.143 0.806 RESID 46 (D): 0.009 -0.254 -0.045 -0.265 -4.502 2.081 RESID 47 (K): 0.228 0.210 -1.298 -1.539 -0.633 -0.253 RESID 48 (M): -1.366 ----- -0.794 -1.507 3.762 -0.921 RESID 49 (S): ----- 0.078 0.112 0.213 ----- ----- RESID 50 (E): 0.446 0.541 -1.454 -0.474 -1.246 1.219 RESID 51 (G): 1.259 ----- -0.063 1.817 ----- 0.120 RESID 52 (E): -0.361 0.248 1.151 -0.064 -0.282 0.841 RESID 53 (Q): 4.435 0.028 1.569 0.365 -1.043 -0.151 RESID 54 (L): 1.178 -0.085 -0.105 1.151 -0.183 0.779 RESID 55 (R): -2.089 -0.152 1.767 0.926 -0.504 -0.296 RESID 56 (G): 3.590 ----- 0.195 -0.041 ----- 0.097 RESID 57 (E): 2.627 -0.060 1.085 0.959 0.907 0.649 RESID 58 (I): 0.625 -0.179 0.297 0.199 0.360 0.760 RESID 59 (Y): 0.876 -0.200 -0.170 0.118 -0.784 -0.414 RESID 60 (Q): 1.787 -0.328 0.396 0.238 -0.123 0.264 RESID 61 (A): -1.946 -0.096 1.092 0.179 0.125 0.181 RESID 62 (Y): -0.427 -0.152 -0.351 -0.528 -0.586 -0.237 RESID 63 (K): 2.207 0.360 -0.429 -0.322 -0.870 0.366 RESID 64 (H): 3.776 0.312 0.807 0.616 1.312 -0.853 RESID 65 (E): 5.183 -0.153 -0.566 -0.446 1.291 0.466 RESID 66 (T): -0.903 -0.119 1.440 -1.121 -0.660 -1.069 RESID 67 (V): -2.509 ----- -1.763 -4.022 1.056 -0.857 RESID 68 (P): ----- 1.059 1.093 -1.112 2.708 ----- RESID 69 (A): 2.677 0.263 -0.893 0.365 0.740 0.928 RESID 70 (I): 3.273 -0.343 -1.484 1.936 -1.348 0.062 RESID 71 (F): 3.485 -0.458 -0.151 0.091 -1.407 -0.026 RESID 72 (I): -3.173 0.066 1.348 0.077 0.477 -0.513 RESID 73 (N): 2.394 0.274 -0.462 -0.146 0.129 1.251 RESID 74 (G): 2.231 ----- -1.571 -0.261 ----- 0.664 RESID 75 (N): -0.195 -0.038 0.548 -0.330 -0.438 0.043 RESID 76 (F): 2.805 -1.580 0.448 1.499 -2.360 0.330 RESID 77 (I): 0.307 ----- 1.395 -1.340 -4.493 -0.084 RESID 78 (G): ----- ----- -1.098 -0.629 ----- ----- RESID 79 (G): -1.819 ----- 0.863 -1.228 ----- 1.228 RESID 80 (C): -1.395 ----- 0.246 1.293 -0.514 -0.191 RESID 81 (S): ----- -0.193 1.490 -0.009 ----- ----- RESID 82 (D): -0.479 -0.032 0.033 0.553 0.885 -0.653 RESID 83 (L): 0.997 -0.216 -0.406 -0.109 0.067 -0.163 RESID 84 (E): -1.051 -0.076 0.445 0.320 0.188 0.430 RESID 85 (A): 0.272 0.180 0.596 0.026 -0.547 -0.001 RESID 86 (L): -0.285 0.120 0.858 0.136 1.542 -0.041 RESID 87 (D): -1.696 0.174 0.553 -0.868 1.200 0.254 RESID 88 (K): 1.798 -0.058 -0.096 0.766 -0.311 0.338 RESID 89 (E): -0.158 -0.032 -0.646 0.087 0.603 -0.194 RESID 90 (G): 0.572 ----- 0.809 0.076 ----- -0.019 RESID 91 (K): -3.418 0.034 -0.165 -0.998 2.590 0.305 RESID 92 (L): 1.044 -0.131 -0.589 -0.387 -0.779 -0.276 RESID 93 (D): -0.484 -0.241 1.490 1.177 -0.422 0.495 RESID 94 (G): 0.268 ----- 0.945 0.074 ----- 0.488 RESID 95 (L): 1.115 -0.027 1.176 1.377 0.298 -0.104 RESID 96 (L): -3.317 0.127 0.450 -1.413 -0.401 0.321 DATA CS_STAT_INFO N RMS: 2.614 ppm Count: 85 Average Difference: -0.549 +/- 2.571 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 94 Average Difference: -0.030 +/- 0.409 ppm DATA CS_STAT_INFO C RMS: 1.145 ppm Count: 92 Average Difference: -0.219 +/- 1.130 ppm DATA CS_STAT_INFO CA RMS: 1.217 ppm Count: 92 Average Difference: -0.088 +/- 1.221 ppm DATA CS_STAT_INFO CB RMS: 1.394 ppm Count: 82 Average Difference: -0.125 +/- 1.397 ppm DATA CS_STAT_INFO HN RMS: 0.680 ppm Count: 85 Average Difference: -0.137 +/- 0.670 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 5 (S): HA 4.492 4.492 4.385 0.107 RESID 5 (S): C 176.496 176.496 176.254 0.242 RESID 5 (S): CA 59.422 59.422 57.176 2.245 RESID 5 (S): CB 64.100 64.100 64.371 -0.271 RESID 6 (I): N 120.626 120.626 117.708 2.918 RESID 6 (I): HA 3.811 3.811 3.774 0.037 RESID 6 (I): C 176.952 176.952 177.292 -0.340 RESID 6 (I): CA 64.100 64.100 64.132 -0.032 RESID 6 (I): CB 37.410 37.410 37.492 -0.082 RESID 6 (I): H 9.168 9.168 8.754 0.414 RESID 7 (A): N 122.320 122.320 123.378 -1.058 RESID 7 (A): HA 3.894 3.894 3.881 0.013 RESID 7 (A): C 179.837 179.837 179.681 0.156 RESID 7 (A): CA 55.203 55.203 54.781 0.422 RESID 7 (A): CB 18.148 18.148 17.774 0.374 RESID 7 (A): H 7.882 7.882 8.021 -0.139 RESID 8 (S): N 110.329 110.329 113.515 -3.186 RESID 8 (S): HA 4.227 4.227 4.222 0.005 RESID 8 (S): C 177.409 177.409 176.745 0.664 RESID 8 (S): CA 60.156 60.156 60.956 -0.800 RESID 8 (S): CB 62.908 62.908 63.148 -0.240 RESID 8 (S): H 7.647 7.647 7.821 -0.174 RESID 9 (M): N 122.133 122.133 121.045 1.088 RESID 9 (M): HA 4.127 4.127 4.194 -0.067 RESID 9 (M): C 180.841 180.841 177.807 3.034 RESID 9 (M): CA 59.147 59.147 58.739 0.408 RESID 9 (M): CB 35.025 35.025 32.794 2.231 RESID 9 (M): H 7.787 7.787 7.704 0.083 RESID 10 (I): N 115.009 115.009 116.204 -1.195 RESID 10 (I): HA 3.762 3.762 3.906 -0.144 RESID 10 (I): C 174.981 174.981 177.410 -2.429 RESID 10 (I): CA 65.293 65.293 62.176 3.117 RESID 10 (I): CB 37.776 37.776 36.409 1.367 RESID 10 (I): H 8.315 8.315 7.676 0.639 RESID 11 (K): N 117.153 117.153 118.188 -1.035 RESID 11 (K): HA 4.509 4.509 4.287 0.222 RESID 11 (K): C 177.774 177.774 177.530 0.244 RESID 11 (K): CA 55.479 55.479 57.242 -1.762 RESID 11 (K): CB 32.273 32.273 32.288 -0.014 RESID 11 (K): H 6.877 6.877 7.363 -0.486 RESID 12 (G): N 106.134 106.134 107.713 -1.579 RESID 12 (G): C 172.553 172.553 174.850 -2.297 RESID 12 (G): CA 46.306 46.306 45.260 1.046 RESID 12 (G): H 7.757 7.757 7.963 -0.206 RESID 13 (N): N 115.402 115.402 116.781 -1.379 RESID 13 (N): HA 4.592 4.592 4.952 -0.360 RESID 13 (N): C 174.068 174.068 174.009 0.059 RESID 13 (N): CA 50.159 50.159 52.126 -1.967 RESID 13 (N): CB 40.895 40.895 41.731 -0.836 RESID 13 (N): H 7.214 7.214 7.588 -0.374 RESID 14 (K): N 122.033 122.033 121.038 0.995 RESID 14 (K): HA 4.069 4.069 4.214 -0.145 RESID 14 (K): C 176.533 176.533 176.062 0.471 RESID 14 (K): CA 59.973 59.973 58.791 1.182 RESID 14 (K): CB 31.540 31.540 33.414 -1.874 RESID 14 (K): H 8.351 8.351 8.626 -0.275 RESID 15 (V): N 117.450 117.450 117.811 -0.361 RESID 15 (V): HA 5.024 5.024 5.055 -0.031 RESID 15 (V): C 174.543 174.543 174.409 0.134 RESID 15 (V): CA 60.340 60.340 60.740 -0.400 RESID 15 (V): CB 32.732 32.732 34.320 -1.588 RESID 15 (V): H 8.021 8.021 7.542 0.479 RESID 16 (V): N 128.604 128.604 128.003 0.601 RESID 16 (V): HA 4.891 4.891 4.980 -0.089 RESID 16 (V): C 173.922 173.922 174.532 -0.610 RESID 16 (V): CA 61.349 61.349 60.846 0.503 RESID 16 (V): CB 35.208 35.208 35.306 -0.098 RESID 16 (V): H 8.909 8.909 8.993 -0.084 RESID 17 (V): N 126.814 126.814 124.820 1.994 RESID 17 (V): HA 5.015 5.015 5.178 -0.163 RESID 17 (V): C 173.593 173.593 174.417 -0.824 RESID 17 (V): CA 59.881 59.881 60.242 -0.360 RESID 17 (V): CB 35.483 35.483 35.591 -0.108 RESID 17 (V): H 8.359 8.359 8.893 -0.534 RESID 18 (F): N 125.697 125.697 125.051 0.646 RESID 18 (F): HA 5.414 5.414 5.493 -0.079 RESID 18 (F): C 175.364 175.364 175.132 0.232 RESID 18 (F): CA 57.129 57.129 56.402 0.727 RESID 18 (F): CB 39.336 39.336 41.956 -2.620 RESID 18 (F): H 9.015 9.015 9.392 -0.377 RESID 19 (S): N 120.570 120.570 115.996 4.574 RESID 19 (S): HA 5.215 5.215 4.814 0.401 RESID 19 (S): C 173.539 173.539 172.217 1.322 RESID 19 (S): CA 57.863 57.863 57.226 0.637 RESID 19 (S): CB 69.512 69.512 66.028 3.485 RESID 19 (S): H 9.137 9.137 9.096 0.041 RESID 20 (W): N 122.520 122.520 121.440 1.080 RESID 20 (W): HA 5.945 5.945 5.106 0.839 RESID 20 (W): C 178.030 178.030 175.498 2.532 RESID 20 (W): CA 54.011 54.011 55.668 -1.657 RESID 20 (W): CB 33.190 33.190 31.735 1.456 RESID 20 (W): H 8.520 8.520 8.666 -0.146 RESID 21 (V): N 124.864 124.864 124.025 0.839 RESID 21 (V): C 177.208 177.208 176.404 0.804 RESID 21 (V): CA 65.384 65.384 62.758 2.626 RESID 21 (V): CB 32.273 32.273 32.437 -0.164 RESID 21 (V): H 9.956 9.956 8.337 1.619 RESID 22 (T): HA 4.542 4.542 4.629 -0.087 RESID 22 (T): C 174.269 174.269 172.975 1.294 RESID 22 (T): CA 60.982 60.982 61.718 -0.736 RESID 22 (T): CB 69.237 69.237 69.425 -0.188 RESID 23 (C): N 127.689 127.689 126.499 1.190 RESID 23 (C): C 175.054 175.054 174.386 0.668 RESID 23 (C): CA 56.396 56.396 54.939 1.457 RESID 23 (C): CB 32.273 32.273 30.223 2.050 RESID 23 (C): H 7.013 7.013 8.467 -1.454 RESID 24 (P): HA 4.301 4.301 4.313 -0.012 RESID 24 (P): C 180.202 180.202 176.633 3.569 RESID 24 (P): CA 64.467 64.467 64.717 -0.250 RESID 24 (P): CB 32.182 32.182 31.440 0.742 RESID 25 (Y): N 126.810 126.810 116.982 9.828 RESID 25 (Y): HA 4.310 4.310 4.559 -0.249 RESID 25 (Y): C 178.632 178.632 177.565 1.067 RESID 25 (Y): CA 61.715 61.715 59.261 2.454 RESID 25 (Y): CB 37.776 37.776 37.502 0.274 RESID 25 (Y): H 9.569 9.569 7.472 2.097 RESID 26 (C): N 127.984 127.984 119.874 8.110 RESID 26 (C): HA 4.019 4.019 4.201 -0.182 RESID 26 (C): C 176.642 176.642 176.680 -0.038 RESID 26 (C): CA 64.559 64.559 62.355 2.204 RESID 26 (C): CB 28.238 28.238 26.325 1.913 RESID 26 (C): H 9.239 9.239 7.829 1.410 RESID 27 (V): N 121.054 121.054 120.795 0.259 RESID 27 (V): HA 3.587 3.587 3.703 -0.116 RESID 27 (V): C 178.614 178.614 177.181 1.433 RESID 27 (V): CA 66.760 66.760 66.641 0.118 RESID 27 (V): CB 32.090 32.090 31.871 0.219 RESID 27 (V): H 8.402 8.402 7.878 0.524 RESID 28 (R): N 119.686 119.686 118.875 0.811 RESID 28 (R): HA 3.961 3.961 3.942 0.019 RESID 28 (R): C 178.742 178.742 178.399 0.343 RESID 28 (R): CA 59.606 59.606 59.761 -0.155 RESID 28 (R): CB 30.622 30.622 29.891 0.731 RESID 28 (R): H 7.655 7.655 8.110 -0.455 RESID 29 (A): N 122.324 122.324 122.448 -0.124 RESID 29 (A): HA 4.011 4.011 4.007 0.004 RESID 29 (A): C 178.906 178.906 179.320 -0.414 RESID 29 (A): CA 55.112 55.112 55.284 -0.172 RESID 29 (A): CB 18.607 18.607 18.354 0.253 RESID 29 (A): H 8.175 8.175 8.503 -0.328 RESID 30 (E): N 117.151 117.151 118.605 -1.454 RESID 30 (E): HA 3.537 3.537 3.961 -0.424 RESID 30 (E): C 178.030 178.030 179.202 -1.172 RESID 30 (E): CA 60.615 60.615 59.682 0.933 RESID 30 (E): CB 29.522 29.522 29.590 -0.068 RESID 30 (E): H 8.689 8.689 8.574 0.115 RESID 31 (K): N 119.597 119.597 120.309 -0.712 RESID 31 (K): HA 4.036 4.036 4.121 -0.085 RESID 31 (K): C 179.746 179.746 179.058 0.688 RESID 31 (K): CA 59.789 59.789 59.463 0.326 RESID 31 (K): CB 32.548 32.548 32.631 -0.083 RESID 31 (K): H 8.359 8.359 8.082 0.277 RESID 32 (L): N 121.147 121.147 121.213 -0.066 RESID 32 (L): HA 4.052 4.052 4.069 -0.017 RESID 32 (L): C 179.198 179.198 178.873 0.325 RESID 32 (L): CA 58.505 58.505 57.828 0.677 RESID 32 (L): CB 42.179 42.179 41.302 0.877 RESID 32 (L): H 7.610 7.610 7.913 -0.303 RESID 33 (L): N 118.120 118.120 118.730 -0.610 RESID 33 (L): HA 3.762 3.762 3.719 0.043 RESID 33 (L): C 179.234 179.234 178.922 0.312 RESID 33 (L): CA 58.414 58.414 58.492 -0.077 RESID 33 (L): CB 42.454 42.454 41.480 0.974 RESID 33 (L): H 7.904 7.904 8.686 -0.782 RESID 34 (H): N 117.939 117.939 117.362 0.577 RESID 34 (H): HA 4.633 4.633 4.399 0.234 RESID 34 (H): C 176.879 176.879 178.104 -1.225 RESID 34 (H): CA 59.422 59.422 59.563 -0.141 RESID 34 (H): CB 30.072 30.072 29.771 0.301 RESID 34 (H): H 8.876 8.876 8.035 0.841 RESID 35 (A): N 118.133 118.133 122.238 -4.105 RESID 35 (A): HA 4.285 4.285 4.203 0.082 RESID 35 (A): C 178.395 178.395 178.866 -0.471 RESID 35 (A): CA 53.185 53.185 54.537 -1.352 RESID 35 (A): CB 18.515 18.515 18.820 -0.305 RESID 35 (A): H 7.229 7.229 8.201 -0.972 RESID 36 (R): N 115.692 115.692 115.635 0.057 RESID 36 (R): HA 4.442 4.442 4.657 -0.215 RESID 36 (R): C 175.693 175.693 175.083 0.610 RESID 36 (R): CA 54.745 54.745 54.450 0.295 RESID 36 (R): CB 32.548 32.548 30.641 1.907 RESID 36 (R): H 7.647 7.647 7.745 -0.098 RESID 37 (T): N 114.964 114.964 111.240 3.724 RESID 37 (T): HA 4.651 4.651 3.857 0.794 RESID 37 (T): C 170.636 170.636 173.703 -3.067 RESID 37 (T): CA 60.523 60.523 63.409 -2.886 RESID 37 (T): CB 68.870 68.870 66.438 2.432 RESID 37 (T): H 8.087 8.087 7.757 0.330 RESID 38 (K): N 121.835 121.835 122.015 -0.180 RESID 38 (K): HA 4.667 4.667 4.084 0.583 RESID 38 (K): C 178.139 178.139 175.717 2.422 RESID 38 (K): CA 55.295 55.295 55.972 -0.677 RESID 38 (K): CB 32.732 32.732 32.305 0.427 RESID 38 (K): H 8.299 8.299 8.181 0.118 RESID 39 (D): N 128.517 128.517 126.343 2.174 RESID 39 (D): HA 4.883 4.883 4.488 0.395 RESID 39 (D): C 172.754 172.754 174.778 -2.024 RESID 39 (D): CA 54.103 54.103 54.830 -0.727 RESID 39 (D): CB 40.987 40.987 40.940 0.047 RESID 39 (D): H 8.823 8.823 8.505 0.319 RESID 40 (I): N 116.959 116.959 124.583 -7.624 RESID 40 (I): HA 5.273 5.273 4.766 0.507 RESID 40 (I): C 174.470 174.470 174.514 -0.044 RESID 40 (I): CA 57.038 57.038 59.265 -2.227 RESID 40 (I): CB 41.720 41.720 41.316 0.405 RESID 40 (I): H 7.273 7.273 7.593 -0.320 RESID 41 (T): N 125.545 125.545 124.873 0.672 RESID 41 (T): HA 4.260 4.260 4.657 -0.397 RESID 41 (T): C 171.476 171.476 172.226 -0.750 RESID 41 (T): CA 61.807 61.807 61.532 0.275 RESID 41 (T): CB 72.172 72.172 71.093 1.079 RESID 41 (T): H 8.564 8.564 8.624 -0.060 RESID 42 (V): N 126.913 126.913 126.377 0.536 RESID 42 (V): HA 4.243 4.243 4.754 -0.511 RESID 42 (V): C 174.086 174.086 174.310 -0.224 RESID 42 (V): CA 60.248 60.248 59.713 0.535 RESID 42 (V): CB 32.824 32.824 34.244 -1.420 RESID 42 (V): H 8.271 8.271 8.407 -0.136 RESID 43 (H): N 127.392 127.392 128.552 -1.160 RESID 43 (H): HA 4.567 4.567 4.931 -0.364 RESID 43 (H): C 174.543 174.543 174.171 0.372 RESID 43 (H): CA 54.103 54.103 54.374 -0.271 RESID 43 (H): CB 31.815 31.815 31.826 -0.011 RESID 43 (H): H 8.829 8.829 8.987 -0.158 RESID 44 (Y): N 126.221 126.221 126.858 -0.637 RESID 44 (Y): HA 5.206 5.206 4.952 0.254 RESID 44 (Y): C 177.865 177.865 176.911 0.954 RESID 44 (Y): CA 57.313 57.313 58.151 -0.838 RESID 44 (Y): CB 35.850 35.850 37.598 -1.748 RESID 44 (Y): H 8.938 8.938 9.389 -0.451 RESID 45 (V): N 120.086 120.086 121.262 -1.176 RESID 45 (V): HA 4.351 4.351 4.208 0.143 RESID 45 (V): C 176.952 176.952 176.847 0.105 RESID 45 (V): CA 63.917 63.917 63.688 0.229 RESID 45 (V): CB 31.264 31.264 31.687 -0.423 RESID 45 (V): H 9.037 9.037 8.406 0.631 RESID 46 (D): N 118.427 118.427 120.824 -2.397 RESID 46 (D): HA 4.409 4.409 4.677 -0.268 RESID 46 (D): C 176.989 176.989 177.523 -0.534 RESID 46 (D): CA 54.745 54.745 55.547 -0.802 RESID 46 (D): CB 36.859 36.859 40.865 -4.006 RESID 46 (D): H 10.711 10.711 8.521 2.190 RESID 47 (K): N 119.396 119.396 118.296 1.100 RESID 47 (K): HA 4.542 4.542 4.261 0.281 RESID 47 (K): C 176.350 176.350 177.020 -0.670 RESID 47 (K): CA 55.020 55.020 57.386 -2.366 RESID 47 (K): CB 32.640 32.640 33.279 -0.639 RESID 47 (K): H 7.801 7.801 8.216 -0.415 RESID 48 (M): N 118.957 118.957 116.821 2.136 RESID 48 (M): C 177.500 177.500 176.923 0.577 RESID 48 (M): CA 54.928 54.928 53.766 1.162 RESID 48 (M): CB 36.492 36.492 34.894 1.598 RESID 48 (M): H 7.331 7.331 7.807 -0.476 RESID 49 (S): HA 4.260 4.260 4.125 0.135 RESID 49 (S): C 176.898 176.898 176.486 0.412 RESID 49 (S): CA 61.899 61.899 61.727 0.172 RESID 50 (E): N 121.350 121.350 121.208 0.142 RESID 50 (E): HA 4.750 4.750 4.181 0.569 RESID 50 (E): C 176.971 176.971 178.630 -1.659 RESID 50 (E): CA 56.487 56.487 58.213 -1.726 RESID 50 (E): CB 28.238 28.238 28.973 -0.735 RESID 50 (E): H 10.024 10.024 8.751 1.273 RESID 51 (G): N 109.546 109.546 107.619 1.927 RESID 51 (G): C 175.602 175.602 175.809 -0.207 RESID 51 (G): CA 48.875 48.875 47.260 1.615 RESID 51 (G): H 8.124 8.124 8.147 -0.023 RESID 52 (E): N 120.614 120.614 121.764 -1.150 RESID 52 (E): HA 4.202 4.202 4.065 0.137 RESID 52 (E): C 180.056 180.056 178.432 1.624 RESID 52 (E): CA 59.422 59.422 59.069 0.353 RESID 52 (E): CB 28.971 28.971 29.172 -0.201 RESID 52 (E): H 8.821 8.821 7.933 0.888 RESID 53 (Q): N 123.591 123.591 119.742 3.849 RESID 53 (Q): HA 4.144 4.144 4.086 0.058 RESID 53 (Q): C 179.600 179.600 178.258 1.342 RESID 53 (Q): CA 59.056 59.056 58.627 0.429 RESID 53 (Q): CB 27.687 27.687 28.642 -0.955 RESID 53 (Q): H 8.117 8.117 7.595 0.522 RESID 54 (L): N 120.960 120.960 120.010 0.950 RESID 54 (L): HA 4.011 4.011 3.935 0.076 RESID 54 (L): C 179.417 179.417 178.832 0.585 RESID 54 (L): CA 57.863 57.863 57.205 0.658 RESID 54 (L): CB 40.436 40.436 40.963 -0.527 RESID 54 (L): H 8.249 8.249 8.081 0.168 RESID 55 (R): N 118.038 118.038 119.442 -1.404 RESID 55 (R): HA 3.795 3.795 3.905 -0.110 RESID 55 (R): C 180.439 180.439 178.548 1.891 RESID 55 (R): CA 60.615 60.615 59.487 1.128 RESID 55 (R): CB 29.522 29.522 29.530 -0.009 RESID 55 (R): H 8.402 8.402 8.504 -0.102 RESID 56 (G): N 110.675 110.675 107.804 2.871 RESID 56 (G): C 176.350 176.350 175.969 0.381 RESID 56 (G): CA 47.224 47.224 47.005 0.218 RESID 56 (G): H 8.376 8.376 8.467 -0.091 RESID 57 (E): N 124.469 124.469 121.253 3.216 RESID 57 (E): HA 4.077 4.077 4.069 0.008 RESID 57 (E): C 180.184 180.184 179.095 1.089 RESID 57 (E): CA 59.606 59.606 58.781 0.825 RESID 57 (E): CB 29.980 29.980 29.075 0.905 RESID 57 (E): H 8.146 8.146 7.747 0.399 RESID 58 (I): N 121.352 121.352 120.056 1.296 RESID 58 (I): HA 3.687 3.687 3.831 -0.144 RESID 58 (I): C 178.030 178.030 177.766 0.264 RESID 58 (I): CA 65.568 65.568 64.819 0.749 RESID 58 (I): CB 38.327 38.327 37.687 0.640 RESID 58 (I): H 8.201 8.201 7.049 1.152 RESID 59 (Y): N 121.934 121.934 121.072 0.862 RESID 59 (Y): HA 4.135 4.135 4.232 -0.097 RESID 59 (Y): C 178.322 178.322 178.486 -0.164 RESID 59 (Y): CA 61.991 61.991 61.821 0.170 RESID 59 (Y): CB 37.960 37.960 38.723 -0.763 RESID 59 (Y): H 8.256 8.256 8.371 -0.115 RESID 60 (Q): N 119.694 119.694 118.262 1.432 RESID 60 (Q): HA 3.679 3.679 3.941 -0.262 RESID 60 (Q): C 177.336 177.336 177.477 -0.141 RESID 60 (Q): CA 58.780 58.780 58.764 0.016 RESID 60 (Q): CB 28.513 28.513 28.547 -0.034 RESID 60 (Q): H 8.512 8.512 8.278 0.234 RESID 61 (A): N 117.444 117.444 119.861 -2.417 RESID 61 (A): HA 3.969 3.969 3.947 0.022 RESID 61 (A): C 179.180 179.180 177.955 1.225 RESID 61 (A): CA 53.736 53.736 53.500 0.236 RESID 61 (A): CB 19.157 19.157 18.475 0.682 RESID 61 (A): H 7.749 7.749 7.472 0.277 RESID 62 (Y): N 113.265 113.265 115.034 -1.769 RESID 62 (Y): HA 4.525 4.525 4.504 0.021 RESID 62 (Y): C 175.036 175.036 174.947 0.089 RESID 62 (Y): CA 57.313 57.313 57.430 -0.117 RESID 62 (Y): CB 38.969 38.969 39.237 -0.268 RESID 62 (Y): H 7.801 7.801 8.035 -0.234 RESID 63 (K): N 117.584 117.584 115.616 1.968 RESID 63 (K): HA 3.504 3.504 2.722 0.782 RESID 63 (K): C 173.812 173.812 173.553 0.259 RESID 63 (K): CA 56.671 56.671 56.981 -0.310 RESID 63 (K): CB 28.513 28.513 28.997 -0.484 RESID 63 (K): H 8.098 8.098 7.598 0.500 RESID 64 (H): N 118.618 118.618 114.933 3.685 RESID 64 (H): HA 4.957 4.957 4.761 0.196 RESID 64 (H): C 175.985 175.985 174.059 1.926 RESID 64 (H): CA 55.754 55.754 55.170 0.584 RESID 64 (H): CB 34.933 34.933 33.465 1.468 RESID 64 (H): H 6.524 6.524 7.149 -0.625 RESID 65 (E): N 126.723 126.723 120.100 6.623 RESID 65 (E): HA 4.393 4.393 4.574 -0.181 RESID 65 (E): C 175.346 175.346 175.485 -0.139 RESID 65 (E): CA 56.946 56.946 56.786 0.160 RESID 65 (E): CB 32.273 32.273 31.543 0.730 RESID 65 (E): H 9.188 9.188 8.592 0.596 RESID 66 (T): N 108.043 108.043 107.400 0.643 RESID 66 (T): HA 4.393 4.393 4.528 -0.135 RESID 66 (T): C 174.579 174.579 173.229 1.350 RESID 66 (T): CA 59.698 59.698 60.245 -0.547 RESID 66 (T): CB 71.071 71.071 71.231 -0.160 RESID 66 (T): H 6.296 6.296 7.409 -1.113 RESID 67 (V): N 112.473 112.473 117.801 -5.328 RESID 67 (V): C 173.027 173.027 174.254 -1.227 RESID 67 (V): CA 58.047 58.047 61.976 -3.929 RESID 67 (V): CB 32.182 32.182 32.083 0.099 RESID 67 (V): H 7.688 7.688 8.805 -1.117 RESID 68 (P): HA 5.430 5.430 4.504 0.926 RESID 68 (P): C 176.405 176.405 175.520 0.885 RESID 68 (P): CA 61.807 61.807 62.918 -1.111 RESID 68 (P): CB 34.841 34.841 32.276 2.565 RESID 69 (A): N 124.309 124.309 121.999 2.310 RESID 69 (A): HA 4.808 4.808 4.766 0.042 RESID 69 (A): C 175.273 175.273 176.576 -1.303 RESID 69 (A): CA 51.351 51.351 51.288 0.063 RESID 69 (A): CB 21.725 21.725 20.679 1.046 RESID 69 (A): H 8.952 8.952 8.427 0.525 RESID 70 (I): N 124.569 124.569 123.118 1.451 RESID 70 (I): HA 4.550 4.550 4.778 -0.228 RESID 70 (I): C 172.553 172.553 174.220 -1.667 RESID 70 (I): CA 62.082 62.082 60.438 1.644 RESID 70 (I): CB 40.069 40.069 40.983 -0.914 RESID 70 (I): H 8.447 8.447 8.195 0.252 RESID 71 (F): N 127.490 127.490 125.261 2.229 RESID 71 (F): HA 5.223 5.223 5.680 -0.457 RESID 71 (F): C 174.798 174.798 174.891 -0.093 RESID 71 (F): CA 56.121 56.121 56.088 0.033 RESID 71 (F): CB 42.087 42.087 43.080 -0.993 RESID 71 (F): H 9.219 9.219 9.352 -0.133 RESID 72 (I): N 118.614 118.614 122.384 -3.770 RESID 72 (I): HA 5.107 5.107 4.868 0.239 RESID 72 (I): C 177.518 177.518 175.842 1.676 RESID 72 (I): CA 60.523 60.523 60.629 -0.106 RESID 72 (I): CB 40.987 40.987 40.888 0.099 RESID 72 (I): H 8.715 8.715 9.283 -0.568 RESID 73 (N): N 129.431 129.431 126.839 2.592 RESID 73 (N): HA 4.667 4.667 4.412 0.255 RESID 73 (N): C 175.273 175.273 175.865 -0.592 RESID 73 (N): CA 54.561 54.561 54.468 0.093 RESID 73 (N): CB 37.318 37.318 36.739 0.579 RESID 73 (N): H 10.691 10.691 9.253 1.438 RESID 74 (G): N 104.235 104.235 103.494 0.741 RESID 74 (G): C 172.754 172.754 174.046 -1.292 RESID 74 (G): CA 45.022 45.022 45.551 -0.529 RESID 74 (G): H 9.529 9.529 8.962 0.567 RESID 75 (N): N 119.009 119.009 119.611 -0.602 RESID 75 (N): HA 5.098 5.098 5.051 0.047 RESID 75 (N): C 174.269 174.269 173.722 0.547 RESID 75 (N): CA 51.626 51.626 52.578 -0.952 RESID 75 (N): CB 39.978 39.978 40.506 -0.528 RESID 75 (N): H 8.116 8.116 8.116 0.000 RESID 76 (F): N 124.901 124.901 123.233 1.668 RESID 76 (F): HA 3.654 3.654 4.621 -0.967 RESID 76 (F): C 175.273 175.273 174.776 0.497 RESID 76 (F): CA 57.863 57.863 57.035 0.828 RESID 76 (F): CB 38.877 38.877 39.775 -0.898 RESID 76 (F): H 9.004 9.004 8.599 0.405 RESID 77 (I): N 126.459 126.459 126.350 0.109 RESID 77 (I): C 174.506 174.506 173.289 1.217 RESID 77 (I): CA 58.505 58.505 59.732 -1.227 RESID 77 (I): CB 37.410 37.410 41.386 -3.976 RESID 77 (I): H 8.161 8.161 8.274 -0.113 RESID 78 (G): C 172.005 172.005 173.156 -1.151 RESID 78 (G): CA 43.555 43.555 43.593 -0.038 RESID 79 (G): N 109.745 109.745 112.980 -3.235 RESID 79 (G): C 174.981 174.981 174.806 0.175 RESID 79 (G): CA 43.463 43.463 44.234 -0.771 RESID 79 (G): H 9.114 9.114 7.773 1.341 RESID 80 (C): N 120.764 120.764 121.531 -0.767 RESID 80 (C): C 176.533 176.533 176.532 0.001 RESID 80 (C): CA 63.825 63.825 63.004 0.821 RESID 80 (C): CB 26.770 26.770 27.448 -0.678 RESID 80 (C): H 8.571 8.571 8.822 -0.251 RESID 81 (S): HA 3.903 3.903 4.145 -0.242 RESID 81 (S): C 177.318 177.318 175.934 1.384 RESID 81 (S): CA 61.440 61.440 61.534 -0.094 RESID 82 (D): N 122.226 122.226 122.204 0.022 RESID 82 (D): HA 4.351 4.351 4.407 -0.056 RESID 82 (D): C 177.993 177.993 178.008 -0.015 RESID 82 (D): CA 57.129 57.129 56.528 0.601 RESID 82 (D): CB 41.537 41.537 40.585 0.952 RESID 82 (D): H 7.060 7.060 7.268 -0.208 RESID 83 (L): N 121.542 121.542 120.927 0.615 RESID 83 (L): HA 3.787 3.787 4.004 -0.217 RESID 83 (L): C 177.957 177.957 178.311 -0.354 RESID 83 (L): CA 57.863 57.863 57.890 -0.027 RESID 83 (L): CB 42.087 42.087 41.981 0.106 RESID 83 (L): H 7.793 7.793 7.859 -0.066 RESID 84 (E): N 117.702 117.702 118.760 -1.058 RESID 84 (E): HA 3.820 3.820 3.878 -0.058 RESID 84 (E): C 179.161 179.161 178.732 0.429 RESID 84 (E): CA 59.698 59.698 59.355 0.343 RESID 84 (E): CB 29.522 29.522 29.312 0.210 RESID 84 (E): H 8.432 8.432 8.470 -0.038 RESID 85 (A): N 122.903 122.903 122.048 0.855 RESID 85 (A): HA 4.177 4.177 4.056 0.121 RESID 85 (A): C 179.892 179.892 179.543 0.349 RESID 85 (A): CA 55.295 55.295 55.179 0.116 RESID 85 (A): CB 17.781 17.781 18.128 -0.347 RESID 85 (A): H 7.890 7.890 8.015 -0.125 RESID 86 (L): N 118.087 118.087 118.057 0.030 RESID 86 (L): HA 4.019 4.019 3.959 0.060 RESID 86 (L): C 179.764 179.764 178.902 0.862 RESID 86 (L): CA 57.680 57.680 57.369 0.311 RESID 86 (L): CB 42.821 42.821 41.404 1.417 RESID 86 (L): H 7.567 7.567 7.494 0.073 RESID 87 (D): N 119.239 119.239 120.475 -1.236 RESID 87 (D): HA 4.501 4.501 4.372 0.129 RESID 87 (D): C 179.563 179.563 178.796 0.767 RESID 87 (D): CA 56.854 56.854 57.664 -0.810 RESID 87 (D): CB 41.996 41.996 40.933 1.063 RESID 87 (D): H 7.985 7.985 7.603 0.382 RESID 88 (K): N 121.741 121.741 119.310 2.431 RESID 88 (K): HA 4.036 4.036 4.127 -0.091 RESID 88 (K): C 178.778 178.778 179.032 -0.254 RESID 88 (K): CA 59.147 59.147 58.079 1.068 RESID 88 (K): CB 32.182 32.182 32.513 -0.331 RESID 88 (K): H 8.461 8.461 8.286 0.175 RESID 89 (E): N 115.496 115.496 117.354 -1.858 RESID 89 (E): HA 4.310 4.310 4.255 0.055 RESID 89 (E): C 176.806 176.806 177.480 -0.674 RESID 89 (E): CA 56.212 56.212 56.762 -0.550 RESID 89 (E): CB 30.347 30.347 29.947 0.400 RESID 89 (E): H 7.838 7.838 7.800 0.038 RESID 90 (G): N 108.622 108.622 107.419 1.203 RESID 90 (G): C 175.985 175.985 175.207 0.778 RESID 90 (G): CA 46.215 46.215 45.674 0.541 RESID 90 (G): H 7.992 7.992 7.984 0.008 RESID 91 (K): N 117.355 117.355 120.136 -2.781 RESID 91 (K): HA 4.326 4.326 4.303 0.023 RESID 91 (K): C 177.518 177.518 177.580 -0.062 RESID 91 (K): CA 56.487 56.487 57.087 -0.600 RESID 91 (K): CB 35.117 35.117 32.532 2.585 RESID 91 (K): H 8.047 8.047 7.543 0.504 RESID 92 (L): N 121.641 121.641 121.230 0.411 RESID 92 (L): HA 3.953 3.953 4.030 -0.077 RESID 92 (L): C 177.518 177.518 177.518 0.000 RESID 92 (L): CA 57.496 57.496 57.688 -0.192 RESID 92 (L): CB 41.170 41.170 41.748 -0.578 RESID 92 (L): H 7.582 7.582 7.817 -0.235 RESID 93 (D): N 118.032 118.032 118.908 -0.876 RESID 93 (D): HA 4.218 4.218 4.336 -0.118 RESID 93 (D): C 179.344 179.344 178.499 0.845 RESID 93 (D): CA 57.955 57.955 57.567 0.388 RESID 93 (D): CB 39.886 39.886 40.272 -0.386 RESID 93 (D): H 8.194 8.194 8.722 -0.528 RESID 94 (G): N 107.012 107.012 107.393 -0.381 RESID 94 (G): C 176.368 176.368 175.374 0.994 RESID 94 (G): CA 46.398 46.398 46.359 0.039 RESID 94 (G): H 8.271 8.271 7.374 0.897 RESID 95 (L): N 120.472 120.472 119.841 0.631 RESID 95 (L): HA 4.252 4.252 4.172 0.080 RESID 95 (L): C 178.285 178.285 178.469 -0.184 RESID 95 (L): CA 56.487 56.487 56.464 0.023 RESID 95 (L): CB 42.729 42.729 42.239 0.490 RESID 95 (L): H 7.475 7.475 7.386 0.089 RESID 96 (L): N 116.181 116.181 115.819 0.362 RESID 96 (L): HA 4.260 4.260 4.335 -0.075 RESID 96 (L): C 176.186 176.186 176.513 -0.327 RESID 96 (L): CA 54.561 54.561 54.597 -0.036 RESID 96 (L): CB 42.271 42.271 42.904 -0.633 RESID 96 (L): H 7.394 7.394 7.637 -0.243 N HA C CA CB H RESID 6 (I): 2.918 0.037 -0.340 -0.032 -0.082 0.414 RESID 7 (A): -1.058 0.013 0.156 0.422 0.374 -0.139 RESID 8 (S): -3.186 0.005 0.664 -0.800 -0.240 -0.174 RESID 9 (M): 1.088 -0.067 3.034 0.408 2.231 0.083 RESID 10 (I): -1.195 -0.144 -2.429 3.117 1.367 0.639 RESID 11 (K): -1.035 0.222 0.244 -1.762 -0.014 -0.486 RESID 12 (G): -1.579 ----- -2.297 1.046 ----- -0.206 RESID 13 (N): -1.379 -0.360 0.059 -1.967 -0.836 -0.374 RESID 14 (K): 0.995 -0.145 0.471 1.182 -1.874 -0.275 RESID 15 (V): -0.361 -0.031 0.134 -0.400 -1.588 0.479 RESID 16 (V): 0.601 -0.089 -0.610 0.503 -0.098 -0.084 RESID 17 (V): 1.994 -0.163 -0.824 -0.360 -0.108 -0.534 RESID 18 (F): 0.646 -0.079 0.232 0.727 -2.620 -0.377 RESID 19 (S): 4.574 0.401 1.322 0.637 3.485 0.041 RESID 20 (W): 1.080 0.839 2.532 -1.657 1.456 -0.146 RESID 21 (V): 0.839 ----- 0.804 2.626 -0.164 1.619 RESID 22 (T): ----- -0.087 1.294 -0.736 -0.188 ----- RESID 23 (C): 1.190 ----- 0.668 1.457 2.050 -1.454 RESID 24 (P): ----- -0.012 3.569 -0.250 0.742 ----- RESID 25 (Y): 9.828 -0.249 1.067 2.454 0.274 2.097 RESID 26 (C): 8.110 -0.182 -0.038 2.204 1.913 1.410 RESID 27 (V): 0.259 -0.116 1.433 0.118 0.219 0.524 RESID 28 (R): 0.811 0.019 0.343 -0.155 0.731 -0.455 RESID 29 (A): -0.124 0.004 -0.414 -0.172 0.253 -0.328 RESID 30 (E): -1.454 -0.424 -1.172 0.933 -0.068 0.115 RESID 31 (K): -0.712 -0.085 0.688 0.326 -0.083 0.277 RESID 32 (L): -0.066 -0.017 0.325 0.677 0.877 -0.303 RESID 33 (L): -0.610 0.043 0.312 -0.077 0.974 -0.782 RESID 34 (H): 0.577 0.234 -1.225 -0.141 0.301 0.841 RESID 35 (A): -4.105 0.082 -0.471 -1.352 -0.305 -0.972 RESID 36 (R): 0.057 -0.215 0.610 0.295 1.907 -0.098 RESID 37 (T): 3.724 0.794 -3.067 -2.886 2.432 0.330 RESID 38 (K): -0.180 0.583 2.422 -0.677 0.427 0.118 RESID 39 (D): 2.174 0.395 -2.024 -0.727 0.047 0.319 RESID 40 (I): -7.624 0.507 -0.044 -2.227 0.405 -0.320 RESID 41 (T): 0.672 -0.397 -0.750 0.275 1.079 -0.060 RESID 42 (V): 0.536 -0.511 -0.224 0.535 -1.420 -0.136 RESID 43 (H): -1.160 -0.364 0.372 -0.271 -0.011 -0.158 RESID 44 (Y): -0.637 0.254 0.954 -0.838 -1.748 -0.451 RESID 45 (V): -1.176 0.143 0.105 0.229 -0.423 0.631 RESID 46 (D): -2.397 -0.268 -0.534 -0.802 -4.006 2.190 RESID 47 (K): 1.100 0.281 -0.670 -2.366 -0.639 -0.415 RESID 48 (M): 2.136 ----- 0.577 1.162 1.598 -0.476 RESID 49 (S): ----- 0.135 0.412 0.172 ----- ----- RESID 50 (E): 0.142 0.569 -1.659 -1.726 -0.735 1.273 RESID 51 (G): 1.927 ----- -0.207 1.615 ----- -0.023 RESID 52 (E): -1.150 0.137 1.624 0.353 -0.201 0.888 RESID 53 (Q): 3.849 0.058 1.342 0.429 -0.955 0.522 RESID 54 (L): 0.950 0.076 0.585 0.658 -0.527 0.168 RESID 55 (R): -1.404 -0.110 1.891 1.128 -0.009 -0.102 RESID 56 (G): 2.871 ----- 0.381 0.218 ----- -0.091 RESID 57 (E): 3.216 0.008 1.089 0.825 0.905 0.399 RESID 58 (I): 1.296 -0.144 0.264 0.749 0.640 1.152 RESID 59 (Y): 0.862 -0.097 -0.164 0.170 -0.763 -0.115 RESID 60 (Q): 1.432 -0.262 -0.141 0.016 -0.034 0.234 RESID 61 (A): -2.417 0.022 1.225 0.236 0.682 0.277 RESID 62 (Y): -1.769 0.021 0.089 -0.117 -0.268 -0.234 RESID 63 (K): 1.968 0.782 0.259 -0.310 -0.484 0.500 RESID 64 (H): 3.685 0.196 1.926 0.584 1.468 -0.625 RESID 65 (E): 6.623 -0.181 -0.139 0.160 0.730 0.596 RESID 66 (T): 0.643 -0.135 1.350 -0.547 -0.160 -1.113 RESID 67 (V): -5.328 ----- -1.227 -3.929 0.099 -1.117 RESID 68 (P): ----- 0.926 0.885 -1.111 2.565 ----- RESID 69 (A): 2.310 0.042 -1.303 0.063 1.046 0.525 RESID 70 (I): 1.451 -0.228 -1.667 1.644 -0.914 0.252 RESID 71 (F): 2.229 -0.457 -0.093 0.033 -0.993 -0.133 RESID 72 (I): -3.770 0.239 1.676 -0.106 0.099 -0.568 RESID 73 (N): 2.592 0.255 -0.592 0.093 0.579 1.438 RESID 74 (G): 0.741 ----- -1.292 -0.529 ----- 0.567 RESID 75 (N): -0.602 0.047 0.547 -0.952 -0.528 0.000 RESID 76 (F): 1.668 -0.967 0.497 0.828 -0.898 0.405 RESID 77 (I): 0.109 ----- 1.217 -1.227 -3.976 -0.113 RESID 78 (G): ----- ----- -1.151 -0.038 ----- ----- RESID 79 (G): -3.235 ----- 0.175 -0.771 ----- 1.341 RESID 80 (C): -0.767 ----- 0.001 0.821 -0.678 -0.251 RESID 81 (S): ----- -0.242 1.384 -0.094 ----- ----- RESID 82 (D): 0.022 -0.056 -0.015 0.601 0.952 -0.208 RESID 83 (L): 0.615 -0.217 -0.354 -0.027 0.106 -0.066 RESID 84 (E): -1.058 -0.058 0.429 0.343 0.210 -0.038 RESID 85 (A): 0.855 0.121 0.349 0.116 -0.347 -0.125 RESID 86 (L): 0.030 0.060 0.862 0.311 1.417 0.073 RESID 87 (D): -1.236 0.129 0.767 -0.810 1.063 0.382 RESID 88 (K): 2.431 -0.091 -0.254 1.068 -0.331 0.175 RESID 89 (E): -1.858 0.055 -0.674 -0.550 0.400 0.038 RESID 90 (G): 1.203 ----- 0.778 0.541 ----- 0.008 RESID 91 (K): -2.781 0.023 -0.062 -0.600 2.585 0.504 RESID 92 (L): 0.411 -0.077 0.000 -0.192 -0.578 -0.235 RESID 93 (D): -0.876 -0.118 0.845 0.388 -0.386 -0.528 RESID 94 (G): -0.381 ----- 0.994 0.039 ----- 0.897 RESID 95 (L): 0.631 0.080 -0.184 0.023 0.490 0.089 RESID 96 (L): 0.362 -0.075 -0.327 -0.036 -0.633 -0.243 DATA CS_STAT_INFO N RMS: 2.544 ppm Count: 85 Average Difference: -0.404 +/- 2.527 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 94 Average Difference: -0.044 +/- 0.397 ppm DATA CS_STAT_INFO C RMS: 1.129 ppm Count: 92 Average Difference: -0.216 +/- 1.115 ppm DATA CS_STAT_INFO CA RMS: 1.112 ppm Count: 92 Average Difference: -0.038 +/- 1.118 ppm DATA CS_STAT_INFO CB RMS: 1.249 ppm Count: 82 Average Difference: -0.122 +/- 1.251 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 85 Average Difference: -0.114 +/- 0.652 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 5 (S): HA 4.492 4.492 4.692 -0.200 RESID 5 (S): C 176.496 176.496 175.471 1.025 RESID 5 (S): CA 59.422 59.422 56.519 2.903 RESID 5 (S): CB 64.100 64.100 65.021 -0.921 RESID 6 (I): N 120.626 120.626 119.430 1.196 RESID 6 (I): HA 3.811 3.811 4.044 -0.233 RESID 6 (I): C 176.952 176.952 177.307 -0.355 RESID 6 (I): CA 64.100 64.100 63.373 0.727 RESID 6 (I): CB 37.410 37.410 37.720 -0.310 RESID 6 (I): H 9.168 9.168 8.601 0.567 RESID 7 (A): N 122.320 122.320 122.965 -0.645 RESID 7 (A): HA 3.894 3.894 3.873 0.021 RESID 7 (A): C 179.837 179.837 179.495 0.342 RESID 7 (A): CA 55.203 55.203 54.920 0.283 RESID 7 (A): CB 18.148 18.148 17.978 0.170 RESID 7 (A): H 7.882 7.882 7.795 0.087 RESID 8 (S): N 110.329 110.329 114.148 -3.819 RESID 8 (S): HA 4.227 4.227 4.158 0.069 RESID 8 (S): C 177.409 177.409 176.982 0.427 RESID 8 (S): CA 60.156 60.156 60.861 -0.705 RESID 8 (S): CB 62.908 62.908 63.083 -0.175 RESID 8 (S): H 7.647 7.647 7.691 -0.044 RESID 9 (M): N 122.133 122.133 121.385 0.748 RESID 9 (M): HA 4.127 4.127 4.170 -0.043 RESID 9 (M): C 180.841 180.841 178.369 2.472 RESID 9 (M): CA 59.147 59.147 58.729 0.418 RESID 9 (M): CB 35.025 35.025 32.655 2.370 RESID 9 (M): H 7.787 7.787 7.942 -0.155 RESID 10 (I): N 115.009 115.009 117.503 -2.494 RESID 10 (I): HA 3.762 3.762 3.761 0.001 RESID 10 (I): C 174.981 174.981 177.310 -2.329 RESID 10 (I): CA 65.293 65.293 63.937 1.356 RESID 10 (I): CB 37.776 37.776 36.721 1.055 RESID 10 (I): H 8.315 8.315 7.667 0.648 RESID 11 (K): N 117.153 117.153 118.475 -1.322 RESID 11 (K): HA 4.509 4.509 4.288 0.221 RESID 11 (K): C 177.774 177.774 177.886 -0.112 RESID 11 (K): CA 55.479 55.479 57.314 -1.835 RESID 11 (K): CB 32.273 32.273 32.127 0.145 RESID 11 (K): H 6.877 6.877 7.506 -0.629 RESID 12 (G): N 106.134 106.134 107.958 -1.824 RESID 12 (G): C 172.553 172.553 174.482 -1.929 RESID 12 (G): CA 46.306 46.306 45.543 0.763 RESID 12 (G): H 7.757 7.757 8.184 -0.427 RESID 13 (N): N 115.402 115.402 115.657 -0.255 RESID 13 (N): HA 4.592 4.592 5.040 -0.448 RESID 13 (N): C 174.068 174.068 174.208 -0.140 RESID 13 (N): CA 50.159 50.159 52.254 -2.095 RESID 13 (N): CB 40.895 40.895 41.827 -0.932 RESID 13 (N): H 7.214 7.214 7.370 -0.156 RESID 14 (K): N 122.033 122.033 120.684 1.349 RESID 14 (K): HA 4.069 4.069 4.168 -0.099 RESID 14 (K): C 176.533 176.533 176.319 0.214 RESID 14 (K): CA 59.973 59.973 58.455 1.518 RESID 14 (K): CB 31.540 31.540 33.547 -2.007 RESID 14 (K): H 8.351 8.351 8.627 -0.276 RESID 15 (V): N 117.450 117.450 116.122 1.328 RESID 15 (V): HA 5.024 5.024 5.163 -0.139 RESID 15 (V): C 174.543 174.543 174.460 0.083 RESID 15 (V): CA 60.340 60.340 60.413 -0.073 RESID 15 (V): CB 32.732 32.732 35.296 -2.564 RESID 15 (V): H 8.021 8.021 8.278 -0.257 RESID 16 (V): N 128.604 128.604 126.113 2.491 RESID 16 (V): HA 4.891 4.891 5.146 -0.255 RESID 16 (V): C 173.922 173.922 174.391 -0.469 RESID 16 (V): CA 61.349 61.349 60.063 1.286 RESID 16 (V): CB 35.208 35.208 35.460 -0.252 RESID 16 (V): H 8.909 8.909 8.995 -0.086 RESID 17 (V): N 126.814 126.814 125.368 1.446 RESID 17 (V): HA 5.015 5.015 5.028 -0.013 RESID 17 (V): C 173.593 173.593 174.321 -0.728 RESID 17 (V): CA 59.881 59.881 60.895 -1.014 RESID 17 (V): CB 35.483 35.483 35.623 -0.140 RESID 17 (V): H 8.359 8.359 8.870 -0.511 RESID 18 (F): N 125.697 125.697 126.042 -0.345 RESID 18 (F): HA 5.414 5.414 5.525 -0.111 RESID 18 (F): C 175.364 175.364 175.345 0.019 RESID 18 (F): CA 57.129 57.129 56.309 0.821 RESID 18 (F): CB 39.336 39.336 41.865 -2.529 RESID 18 (F): H 9.015 9.015 9.412 -0.397 RESID 19 (S): N 120.570 120.570 116.013 4.557 RESID 19 (S): HA 5.215 5.215 4.943 0.272 RESID 19 (S): C 173.539 173.539 172.596 0.943 RESID 19 (S): CA 57.863 57.863 57.049 0.814 RESID 19 (S): CB 69.512 69.512 66.180 3.332 RESID 19 (S): H 9.137 9.137 8.955 0.182 RESID 20 (W): N 122.520 122.520 120.777 1.743 RESID 20 (W): HA 5.945 5.945 5.037 0.908 RESID 20 (W): C 178.030 178.030 175.412 2.618 RESID 20 (W): CA 54.011 54.011 56.974 -2.963 RESID 20 (W): CB 33.190 33.190 32.387 0.803 RESID 20 (W): H 8.520 8.520 8.718 -0.198 RESID 21 (V): N 124.864 124.864 126.195 -1.331 RESID 21 (V): C 177.208 177.208 176.480 0.728 RESID 21 (V): CA 65.384 65.384 63.117 2.267 RESID 21 (V): CB 32.273 32.273 31.407 0.866 RESID 21 (V): H 9.956 9.956 8.376 1.580 RESID 22 (T): HA 4.542 4.542 4.666 -0.124 RESID 22 (T): C 174.269 174.269 173.771 0.498 RESID 22 (T): CA 60.982 60.982 61.636 -0.654 RESID 22 (T): CB 69.237 69.237 69.872 -0.635 RESID 23 (C): N 127.689 127.689 126.522 1.167 RESID 23 (C): C 175.054 175.054 174.044 1.010 RESID 23 (C): CA 56.396 56.396 56.900 -0.504 RESID 23 (C): CB 32.273 32.273 29.411 2.862 RESID 23 (C): H 7.013 7.013 8.743 -1.730 RESID 24 (P): HA 4.301 4.301 4.206 0.095 RESID 24 (P): C 180.202 180.202 177.066 3.136 RESID 24 (P): CA 64.467 64.467 64.656 -0.189 RESID 24 (P): CB 32.182 32.182 31.628 0.553 RESID 25 (Y): N 126.810 126.810 117.096 9.714 RESID 25 (Y): HA 4.310 4.310 4.469 -0.159 RESID 25 (Y): C 178.632 178.632 177.947 0.685 RESID 25 (Y): CA 61.715 61.715 60.338 1.377 RESID 25 (Y): CB 37.776 37.776 38.052 -0.276 RESID 25 (Y): H 9.569 9.569 8.011 1.558 RESID 26 (C): N 127.984 127.984 120.184 7.800 RESID 26 (C): HA 4.019 4.019 4.167 -0.148 RESID 26 (C): C 176.642 176.642 176.682 -0.040 RESID 26 (C): CA 64.559 64.559 62.577 1.982 RESID 26 (C): CB 28.238 28.238 26.309 1.929 RESID 26 (C): H 9.239 9.239 8.287 0.952 RESID 27 (V): N 121.054 121.054 120.881 0.173 RESID 27 (V): HA 3.587 3.587 3.636 -0.049 RESID 27 (V): C 178.614 178.614 177.001 1.613 RESID 27 (V): CA 66.760 66.760 66.830 -0.070 RESID 27 (V): CB 32.090 32.090 31.939 0.151 RESID 27 (V): H 8.402 8.402 7.683 0.719 RESID 28 (R): N 119.686 119.686 118.874 0.812 RESID 28 (R): HA 3.961 3.961 3.957 0.004 RESID 28 (R): C 178.742 178.742 178.486 0.256 RESID 28 (R): CA 59.606 59.606 59.591 0.015 RESID 28 (R): CB 30.622 30.622 29.810 0.812 RESID 28 (R): H 7.655 7.655 8.239 -0.584 RESID 29 (A): N 122.324 122.324 122.873 -0.549 RESID 29 (A): HA 4.011 4.011 4.045 -0.034 RESID 29 (A): C 178.906 178.906 179.221 -0.315 RESID 29 (A): CA 55.112 55.112 55.176 -0.064 RESID 29 (A): CB 18.607 18.607 18.405 0.202 RESID 29 (A): H 8.175 8.175 8.220 -0.045 RESID 30 (E): N 117.151 117.151 118.468 -1.317 RESID 30 (E): HA 3.537 3.537 4.013 -0.476 RESID 30 (E): C 178.030 178.030 179.252 -1.222 RESID 30 (E): CA 60.615 60.615 59.320 1.295 RESID 30 (E): CB 29.522 29.522 29.493 0.029 RESID 30 (E): H 8.689 8.689 8.583 0.106 RESID 31 (K): N 119.597 119.597 120.248 -0.651 RESID 31 (K): HA 4.036 4.036 4.033 0.003 RESID 31 (K): C 179.746 179.746 178.421 1.325 RESID 31 (K): CA 59.789 59.789 59.630 0.159 RESID 31 (K): CB 32.548 32.548 32.507 0.041 RESID 31 (K): H 8.359 8.359 8.007 0.352 RESID 32 (L): N 121.147 121.147 121.284 -0.137 RESID 32 (L): HA 4.052 4.052 4.084 -0.032 RESID 32 (L): C 179.198 179.198 178.738 0.460 RESID 32 (L): CA 58.505 58.505 57.781 0.724 RESID 32 (L): CB 42.179 42.179 41.438 0.741 RESID 32 (L): H 7.610 7.610 7.802 -0.192 RESID 33 (L): N 118.120 118.120 117.678 0.442 RESID 33 (L): HA 3.762 3.762 3.834 -0.072 RESID 33 (L): C 179.234 179.234 178.932 0.302 RESID 33 (L): CA 58.414 58.414 58.402 0.012 RESID 33 (L): CB 42.454 42.454 41.531 0.923 RESID 33 (L): H 7.904 7.904 8.631 -0.727 RESID 34 (H): N 117.939 117.939 117.167 0.772 RESID 34 (H): HA 4.633 4.633 4.383 0.250 RESID 34 (H): C 176.879 176.879 177.100 -0.221 RESID 34 (H): CA 59.422 59.422 58.828 0.595 RESID 34 (H): CB 30.072 30.072 30.193 -0.121 RESID 34 (H): H 8.876 8.876 7.688 1.188 RESID 35 (A): N 118.133 118.133 121.053 -2.920 RESID 35 (A): HA 4.285 4.285 4.216 0.069 RESID 35 (A): C 178.395 178.395 178.805 -0.410 RESID 35 (A): CA 53.185 53.185 54.165 -0.980 RESID 35 (A): CB 18.515 18.515 19.285 -0.770 RESID 35 (A): H 7.229 7.229 8.104 -0.875 RESID 36 (R): N 115.692 115.692 115.312 0.380 RESID 36 (R): HA 4.442 4.442 4.644 -0.203 RESID 36 (R): C 175.693 175.693 175.460 0.233 RESID 36 (R): CA 54.745 54.745 54.294 0.451 RESID 36 (R): CB 32.548 32.548 30.012 2.536 RESID 36 (R): H 7.647 7.647 8.091 -0.444 RESID 37 (T): N 114.964 114.964 109.561 5.403 RESID 37 (T): HA 4.651 4.651 3.850 0.801 RESID 37 (T): C 170.636 170.636 173.795 -3.159 RESID 37 (T): CA 60.523 60.523 63.441 -2.918 RESID 37 (T): CB 68.870 68.870 66.709 2.161 RESID 37 (T): H 8.087 8.087 8.009 0.078 RESID 38 (K): N 121.835 121.835 122.101 -0.266 RESID 38 (K): HA 4.667 4.667 4.124 0.543 RESID 38 (K): C 178.139 178.139 175.704 2.435 RESID 38 (K): CA 55.295 55.295 55.636 -0.341 RESID 38 (K): CB 32.732 32.732 32.037 0.695 RESID 38 (K): H 8.299 8.299 7.901 0.398 RESID 39 (D): N 128.517 128.517 126.315 2.202 RESID 39 (D): HA 4.883 4.883 4.389 0.494 RESID 39 (D): C 172.754 172.754 174.965 -2.211 RESID 39 (D): CA 54.103 54.103 54.905 -0.802 RESID 39 (D): CB 40.987 40.987 41.042 -0.055 RESID 39 (D): H 8.823 8.823 8.467 0.356 RESID 40 (I): N 116.959 116.959 125.017 -8.058 RESID 40 (I): HA 5.273 5.273 5.061 0.212 RESID 40 (I): C 174.470 174.470 174.650 -0.180 RESID 40 (I): CA 57.038 57.038 59.045 -2.007 RESID 40 (I): CB 41.720 41.720 41.736 -0.016 RESID 40 (I): H 7.273 7.273 7.668 -0.395 RESID 41 (T): N 125.545 125.545 123.343 2.202 RESID 41 (T): HA 4.260 4.260 4.723 -0.463 RESID 41 (T): C 171.476 171.476 172.236 -0.760 RESID 41 (T): CA 61.807 61.807 61.312 0.495 RESID 41 (T): CB 72.172 72.172 71.288 0.884 RESID 41 (T): H 8.564 8.564 8.347 0.217 RESID 42 (V): N 126.913 126.913 126.522 0.391 RESID 42 (V): HA 4.243 4.243 4.949 -0.706 RESID 42 (V): C 174.086 174.086 174.389 -0.303 RESID 42 (V): CA 60.248 60.248 59.398 0.850 RESID 42 (V): CB 32.824 32.824 33.883 -1.059 RESID 42 (V): H 8.271 8.271 8.473 -0.202 RESID 43 (H): N 127.392 127.392 129.317 -1.925 RESID 43 (H): HA 4.567 4.567 5.000 -0.433 RESID 43 (H): C 174.543 174.543 173.514 1.029 RESID 43 (H): CA 54.103 54.103 54.019 0.084 RESID 43 (H): CB 31.815 31.815 31.554 0.261 RESID 43 (H): H 8.829 8.829 9.053 -0.224 RESID 44 (Y): N 126.221 126.221 128.469 -2.248 RESID 44 (Y): HA 5.206 5.206 4.731 0.475 RESID 44 (Y): C 177.865 177.865 177.027 0.838 RESID 44 (Y): CA 57.313 57.313 58.009 -0.696 RESID 44 (Y): CB 35.850 35.850 37.874 -2.024 RESID 44 (Y): H 8.938 8.938 9.364 -0.426 RESID 45 (V): N 120.086 120.086 122.989 -2.903 RESID 45 (V): HA 4.351 4.351 3.749 0.602 RESID 45 (V): C 176.952 176.952 177.016 -0.064 RESID 45 (V): CA 63.917 63.917 64.368 -0.451 RESID 45 (V): CB 31.264 31.264 31.090 0.174 RESID 45 (V): H 9.037 9.037 8.479 0.558 RESID 46 (D): N 118.427 118.427 121.051 -2.624 RESID 46 (D): HA 4.409 4.409 4.299 0.110 RESID 46 (D): C 176.989 176.989 177.354 -0.365 RESID 46 (D): CA 54.745 54.745 55.980 -1.235 RESID 46 (D): CB 36.859 36.859 40.342 -3.483 RESID 46 (D): H 10.711 10.711 8.213 2.498 RESID 47 (K): N 119.396 119.396 118.019 1.377 RESID 47 (K): HA 4.542 4.542 4.212 0.330 RESID 47 (K): C 176.350 176.350 176.492 -0.142 RESID 47 (K): CA 55.020 55.020 57.024 -2.004 RESID 47 (K): CB 32.640 32.640 33.110 -0.470 RESID 47 (K): H 7.801 7.801 7.852 -0.051 RESID 48 (M): N 118.957 118.957 115.190 3.767 RESID 48 (M): C 177.500 177.500 176.253 1.247 RESID 48 (M): CA 54.928 54.928 54.760 0.168 RESID 48 (M): CB 36.492 36.492 35.003 1.489 RESID 48 (M): H 7.331 7.331 7.530 -0.199 RESID 49 (S): HA 4.260 4.260 4.146 0.114 RESID 49 (S): C 176.898 176.898 176.450 0.448 RESID 49 (S): CA 61.899 61.899 60.657 1.242 RESID 50 (E): N 121.350 121.350 121.707 -0.357 RESID 50 (E): HA 4.750 4.750 4.193 0.557 RESID 50 (E): C 176.971 176.971 178.464 -1.493 RESID 50 (E): CA 56.487 56.487 57.851 -1.364 RESID 50 (E): CB 28.238 28.238 29.265 -1.027 RESID 50 (E): H 10.024 10.024 8.747 1.277 RESID 51 (G): N 109.546 109.546 107.912 1.634 RESID 51 (G): C 175.602 175.602 176.226 -0.624 RESID 51 (G): CA 48.875 48.875 47.159 1.716 RESID 51 (G): H 8.124 8.124 7.860 0.264 RESID 52 (E): N 120.614 120.614 120.846 -0.232 RESID 52 (E): HA 4.202 4.202 4.126 0.076 RESID 52 (E): C 180.056 180.056 178.850 1.206 RESID 52 (E): CA 59.422 59.422 59.452 -0.029 RESID 52 (E): CB 28.971 28.971 29.299 -0.328 RESID 52 (E): H 8.821 8.821 7.761 1.060 RESID 53 (Q): N 123.591 123.591 119.990 3.601 RESID 53 (Q): HA 4.144 4.144 4.143 0.001 RESID 53 (Q): C 179.600 179.600 178.434 1.166 RESID 53 (Q): CA 59.056 59.056 58.804 0.251 RESID 53 (Q): CB 27.687 27.687 28.608 -0.921 RESID 53 (Q): H 8.117 8.117 7.815 0.302 RESID 54 (L): N 120.960 120.960 120.302 0.658 RESID 54 (L): HA 4.011 4.011 3.985 0.026 RESID 54 (L): C 179.417 179.417 179.070 0.347 RESID 54 (L): CA 57.863 57.863 57.338 0.525 RESID 54 (L): CB 40.436 40.436 40.977 -0.541 RESID 54 (L): H 8.249 8.249 7.848 0.401 RESID 55 (R): N 118.038 118.038 119.640 -1.602 RESID 55 (R): HA 3.795 3.795 3.993 -0.198 RESID 55 (R): C 180.439 180.439 178.719 1.720 RESID 55 (R): CA 60.615 60.615 59.458 1.157 RESID 55 (R): CB 29.522 29.522 30.056 -0.534 RESID 55 (R): H 8.402 8.402 8.484 -0.082 RESID 56 (G): N 110.675 110.675 107.839 2.836 RESID 56 (G): C 176.350 176.350 176.146 0.204 RESID 56 (G): CA 47.224 47.224 47.028 0.196 RESID 56 (G): H 8.376 8.376 8.139 0.237 RESID 57 (E): N 124.469 124.469 122.340 2.129 RESID 57 (E): HA 4.077 4.077 3.998 0.079 RESID 57 (E): C 180.184 180.184 179.175 1.009 RESID 57 (E): CA 59.606 59.606 59.346 0.260 RESID 57 (E): CB 29.980 29.980 29.325 0.655 RESID 57 (E): H 8.146 8.146 7.760 0.386 RESID 58 (I): N 121.352 121.352 119.833 1.519 RESID 58 (I): HA 3.687 3.687 3.836 -0.149 RESID 58 (I): C 178.030 178.030 177.792 0.238 RESID 58 (I): CA 65.568 65.568 65.249 0.319 RESID 58 (I): CB 38.327 38.327 37.918 0.409 RESID 58 (I): H 8.201 8.201 7.322 0.879 RESID 59 (Y): N 121.934 121.934 121.057 0.877 RESID 59 (Y): HA 4.135 4.135 4.293 -0.158 RESID 59 (Y): C 178.322 178.322 178.368 -0.046 RESID 59 (Y): CA 61.991 61.991 61.788 0.202 RESID 59 (Y): CB 37.960 37.960 38.736 -0.776 RESID 59 (Y): H 8.256 8.256 8.069 0.187 RESID 60 (Q): N 119.694 119.694 117.663 2.031 RESID 60 (Q): HA 3.679 3.679 3.936 -0.257 RESID 60 (Q): C 177.336 177.336 178.498 -1.162 RESID 60 (Q): CA 58.780 58.780 58.882 -0.102 RESID 60 (Q): CB 28.513 28.513 28.289 0.224 RESID 60 (Q): H 8.512 8.512 8.586 -0.074 RESID 61 (A): N 117.444 117.444 121.440 -3.996 RESID 61 (A): HA 3.969 3.969 3.964 0.005 RESID 61 (A): C 179.180 179.180 178.995 0.185 RESID 61 (A): CA 53.736 53.736 53.824 -0.088 RESID 61 (A): CB 19.157 19.157 18.451 0.706 RESID 61 (A): H 7.749 7.749 7.368 0.381 RESID 62 (Y): N 113.265 113.265 113.563 -0.298 RESID 62 (Y): HA 4.525 4.525 4.531 -0.006 RESID 62 (Y): C 175.036 175.036 175.313 -0.277 RESID 62 (Y): CA 57.313 57.313 56.186 1.127 RESID 62 (Y): CB 38.969 38.969 38.897 0.072 RESID 62 (Y): H 7.801 7.801 7.785 0.016 RESID 63 (K): N 117.584 117.584 115.010 2.574 RESID 63 (K): HA 3.504 3.504 2.893 0.611 RESID 63 (K): C 173.812 173.812 174.380 -0.568 RESID 63 (K): CA 56.671 56.671 56.922 -0.251 RESID 63 (K): CB 28.513 28.513 28.976 -0.463 RESID 63 (K): H 8.098 8.098 7.742 0.356 RESID 64 (H): N 118.618 118.618 115.600 3.018 RESID 64 (H): HA 4.957 4.957 4.595 0.362 RESID 64 (H): C 175.985 175.985 174.808 1.177 RESID 64 (H): CA 55.754 55.754 55.196 0.558 RESID 64 (H): CB 34.933 34.933 32.909 2.024 RESID 64 (H): H 6.524 6.524 7.134 -0.610 RESID 65 (E): N 126.723 126.723 120.050 6.673 RESID 65 (E): HA 4.393 4.393 4.510 -0.117 RESID 65 (E): C 175.346 175.346 176.774 -1.428 RESID 65 (E): CA 56.946 56.946 57.021 -0.075 RESID 65 (E): CB 32.273 32.273 31.070 1.203 RESID 65 (E): H 9.188 9.188 8.847 0.341 RESID 66 (T): N 108.043 108.043 111.673 -3.630 RESID 66 (T): HA 4.393 4.393 4.616 -0.223 RESID 66 (T): C 174.579 174.579 173.024 1.555 RESID 66 (T): CA 59.698 59.698 60.487 -0.789 RESID 66 (T): CB 71.071 71.071 70.465 0.606 RESID 66 (T): H 6.296 6.296 7.492 -1.196 RESID 67 (V): N 112.473 112.473 116.857 -4.384 RESID 67 (V): C 173.027 173.027 173.816 -0.789 RESID 67 (V): CA 58.047 58.047 61.947 -3.901 RESID 67 (V): CB 32.182 32.182 30.761 1.421 RESID 67 (V): H 7.688 7.688 8.621 -0.933 RESID 68 (P): HA 5.430 5.430 4.503 0.927 RESID 68 (P): C 176.405 176.405 176.011 0.394 RESID 68 (P): CA 61.807 61.807 62.570 -0.763 RESID 68 (P): CB 34.841 34.841 32.340 2.501 RESID 69 (A): N 124.309 124.309 121.501 2.808 RESID 69 (A): HA 4.808 4.808 4.655 0.153 RESID 69 (A): C 175.273 175.273 176.603 -1.330 RESID 69 (A): CA 51.351 51.351 51.329 0.022 RESID 69 (A): CB 21.725 21.725 20.468 1.256 RESID 69 (A): H 8.952 8.952 8.294 0.658 RESID 70 (I): N 124.569 124.569 123.337 1.232 RESID 70 (I): HA 4.550 4.550 4.787 -0.237 RESID 70 (I): C 172.553 172.553 174.214 -1.661 RESID 70 (I): CA 62.082 62.082 60.323 1.759 RESID 70 (I): CB 40.069 40.069 40.867 -0.798 RESID 70 (I): H 8.447 8.447 8.175 0.272 RESID 71 (F): N 127.490 127.490 124.674 2.816 RESID 71 (F): HA 5.223 5.223 5.581 -0.358 RESID 71 (F): C 174.798 174.798 174.861 -0.063 RESID 71 (F): CA 56.121 56.121 56.052 0.069 RESID 71 (F): CB 42.087 42.087 43.456 -1.369 RESID 71 (F): H 9.219 9.219 9.263 -0.044 RESID 72 (I): N 118.614 118.614 122.306 -3.692 RESID 72 (I): HA 5.107 5.107 4.933 0.174 RESID 72 (I): C 177.518 177.518 176.113 1.405 RESID 72 (I): CA 60.523 60.523 60.447 0.076 RESID 72 (I): CB 40.987 40.987 40.434 0.553 RESID 72 (I): H 8.715 8.715 9.095 -0.380 RESID 73 (N): N 129.431 129.431 126.923 2.508 RESID 73 (N): HA 4.667 4.667 4.387 0.280 RESID 73 (N): C 175.273 175.273 175.721 -0.448 RESID 73 (N): CA 54.561 54.561 54.529 0.032 RESID 73 (N): CB 37.318 37.318 36.794 0.524 RESID 73 (N): H 10.691 10.691 9.483 1.208 RESID 74 (G): N 104.235 104.235 103.198 1.037 RESID 74 (G): C 172.754 172.754 174.216 -1.462 RESID 74 (G): CA 45.022 45.022 45.354 -0.332 RESID 74 (G): H 9.529 9.529 8.904 0.625 RESID 75 (N): N 119.009 119.009 120.237 -1.228 RESID 75 (N): HA 5.098 5.098 5.005 0.093 RESID 75 (N): C 174.269 174.269 174.111 0.158 RESID 75 (N): CA 51.626 51.626 52.891 -1.265 RESID 75 (N): CB 39.978 39.978 39.876 0.102 RESID 75 (N): H 8.116 8.116 8.144 -0.028 RESID 76 (F): N 124.901 124.901 124.302 0.599 RESID 76 (F): HA 3.654 3.654 4.403 -0.749 RESID 76 (F): C 175.273 175.273 174.703 0.570 RESID 76 (F): CA 57.863 57.863 56.991 0.872 RESID 76 (F): CB 38.877 38.877 39.496 -0.619 RESID 76 (F): H 9.004 9.004 8.543 0.461 RESID 77 (I): N 126.459 126.459 126.138 0.321 RESID 77 (I): C 174.506 174.506 172.925 1.581 RESID 77 (I): CA 58.505 58.505 59.526 -1.021 RESID 77 (I): CB 37.410 37.410 41.878 -4.468 RESID 77 (I): H 8.161 8.161 7.980 0.181 RESID 78 (G): C 172.005 172.005 173.386 -1.381 RESID 78 (G): CA 43.555 43.555 43.775 -0.220 RESID 79 (G): N 109.745 109.745 111.733 -1.988 RESID 79 (G): C 174.981 174.981 174.083 0.898 RESID 79 (G): CA 43.463 43.463 44.692 -1.229 RESID 79 (G): H 9.114 9.114 7.861 1.253 RESID 80 (C): N 120.764 120.764 122.257 -1.493 RESID 80 (C): C 176.533 176.533 176.075 0.458 RESID 80 (C): CA 63.825 63.825 62.469 1.356 RESID 80 (C): CB 26.770 26.770 27.165 -0.395 RESID 80 (C): H 8.571 8.571 8.815 -0.244 RESID 81 (S): HA 3.903 3.903 4.089 -0.186 RESID 81 (S): C 177.318 177.318 175.776 1.542 RESID 81 (S): CA 61.440 61.440 61.585 -0.145 RESID 82 (D): N 122.226 122.226 121.822 0.404 RESID 82 (D): HA 4.351 4.351 4.446 -0.095 RESID 82 (D): C 177.993 177.993 178.435 -0.442 RESID 82 (D): CA 57.129 57.129 56.835 0.294 RESID 82 (D): CB 41.537 41.537 40.632 0.905 RESID 82 (D): H 7.060 7.060 7.979 -0.919 RESID 83 (L): N 121.542 121.542 121.251 0.291 RESID 83 (L): HA 3.787 3.787 4.008 -0.221 RESID 83 (L): C 177.957 177.957 178.355 -0.398 RESID 83 (L): CA 57.863 57.863 57.668 0.195 RESID 83 (L): CB 42.087 42.087 42.059 0.028 RESID 83 (L): H 7.793 7.793 7.959 -0.166 RESID 84 (E): N 117.702 117.702 118.624 -0.922 RESID 84 (E): HA 3.820 3.820 3.897 -0.077 RESID 84 (E): C 179.161 179.161 178.725 0.436 RESID 84 (E): CA 59.698 59.698 59.398 0.300 RESID 84 (E): CB 29.522 29.522 29.378 0.144 RESID 84 (E): H 8.432 8.432 8.255 0.177 RESID 85 (A): N 122.903 122.903 122.170 0.733 RESID 85 (A): HA 4.177 4.177 4.072 0.105 RESID 85 (A): C 179.892 179.892 179.666 0.226 RESID 85 (A): CA 55.295 55.295 55.171 0.124 RESID 85 (A): CB 17.781 17.781 18.187 -0.406 RESID 85 (A): H 7.890 7.890 8.006 -0.116 RESID 86 (L): N 118.087 118.087 118.003 0.084 RESID 86 (L): HA 4.019 4.019 3.971 0.048 RESID 86 (L): C 179.764 179.764 178.453 1.311 RESID 86 (L): CA 57.680 57.680 57.420 0.259 RESID 86 (L): CB 42.821 42.821 41.435 1.386 RESID 86 (L): H 7.567 7.567 7.648 -0.081 RESID 87 (D): N 119.239 119.239 119.612 -0.373 RESID 87 (D): HA 4.501 4.501 4.365 0.136 RESID 87 (D): C 179.563 179.563 178.895 0.668 RESID 87 (D): CA 56.854 56.854 57.664 -0.810 RESID 87 (D): CB 41.996 41.996 40.728 1.268 RESID 87 (D): H 7.985 7.985 7.581 0.404 RESID 88 (K): N 121.741 121.741 119.808 1.933 RESID 88 (K): HA 4.036 4.036 4.117 -0.081 RESID 88 (K): C 178.778 178.778 178.478 0.300 RESID 88 (K): CA 59.147 59.147 58.485 0.662 RESID 88 (K): CB 32.182 32.182 32.448 -0.266 RESID 88 (K): H 8.461 8.461 8.154 0.307 RESID 89 (E): N 115.496 115.496 116.823 -1.327 RESID 89 (E): HA 4.310 4.310 4.365 -0.055 RESID 89 (E): C 176.806 176.806 176.545 0.261 RESID 89 (E): CA 56.212 56.212 55.942 0.270 RESID 89 (E): CB 30.347 30.347 29.539 0.808 RESID 89 (E): H 7.838 7.838 7.607 0.231 RESID 90 (G): N 108.622 108.622 107.268 1.354 RESID 90 (G): C 175.985 175.985 175.227 0.758 RESID 90 (G): CA 46.215 46.215 46.164 0.051 RESID 90 (G): H 7.992 7.992 7.886 0.106 RESID 91 (K): N 117.355 117.355 118.651 -1.296 RESID 91 (K): HA 4.326 4.326 4.510 -0.184 RESID 91 (K): C 177.518 177.518 177.097 0.421 RESID 91 (K): CA 56.487 56.487 56.308 0.179 RESID 91 (K): CB 35.117 35.117 33.070 2.047 RESID 91 (K): H 8.047 8.047 7.810 0.237 RESID 92 (L): N 121.641 121.641 121.017 0.624 RESID 92 (L): HA 3.953 3.953 4.075 -0.122 RESID 92 (L): C 177.518 177.518 177.341 0.177 RESID 92 (L): CA 57.496 57.496 57.465 0.031 RESID 92 (L): CB 41.170 41.170 41.933 -0.763 RESID 92 (L): H 7.582 7.582 7.530 0.052 RESID 93 (D): N 118.032 118.032 119.380 -1.348 RESID 93 (D): HA 4.218 4.218 4.348 -0.130 RESID 93 (D): C 179.344 179.344 178.250 1.094 RESID 93 (D): CA 57.955 57.955 57.438 0.517 RESID 93 (D): CB 39.886 39.886 40.172 -0.286 RESID 93 (D): H 8.194 8.194 8.579 -0.385 RESID 94 (G): N 107.012 107.012 108.358 -1.346 RESID 94 (G): C 176.368 176.368 175.830 0.538 RESID 94 (G): CA 46.398 46.398 46.570 -0.172 RESID 94 (G): H 8.271 8.271 8.064 0.207 RESID 95 (L): N 120.472 120.472 121.323 -0.851 RESID 95 (L): HA 4.252 4.252 4.068 0.184 RESID 95 (L): C 178.285 178.285 177.708 0.577 RESID 95 (L): CA 56.487 56.487 56.721 -0.234 RESID 95 (L): CB 42.729 42.729 41.947 0.782 RESID 95 (L): H 7.475 7.475 7.719 -0.244 RESID 96 (L): N 116.181 116.181 115.800 0.381 RESID 96 (L): HA 4.260 4.260 4.069 0.191 RESID 96 (L): C 176.186 176.186 177.018 -0.832 RESID 96 (L): CA 54.561 54.561 54.799 -0.238 RESID 96 (L): CB 42.271 42.271 41.165 1.106 RESID 96 (L): H 7.394 7.394 7.348 0.046 N HA C CA CB H RESID 6 (I): 1.196 -0.233 -0.355 0.727 -0.310 0.567 RESID 7 (A): -0.645 0.021 0.342 0.283 0.170 0.087 RESID 8 (S): -3.819 0.069 0.427 -0.705 -0.175 -0.044 RESID 9 (M): 0.748 -0.043 2.472 0.418 2.370 -0.155 RESID 10 (I): -2.494 0.001 -2.329 1.356 1.055 0.648 RESID 11 (K): -1.322 0.221 -0.112 -1.835 0.145 -0.629 RESID 12 (G): -1.824 ----- -1.929 0.763 ----- -0.427 RESID 13 (N): -0.255 -0.448 -0.140 -2.095 -0.932 -0.156 RESID 14 (K): 1.349 -0.099 0.214 1.518 -2.007 -0.276 RESID 15 (V): 1.328 -0.139 0.083 -0.073 -2.564 -0.257 RESID 16 (V): 2.491 -0.255 -0.469 1.286 -0.252 -0.086 RESID 17 (V): 1.446 -0.013 -0.728 -1.014 -0.140 -0.511 RESID 18 (F): -0.345 -0.111 0.019 0.821 -2.529 -0.397 RESID 19 (S): 4.557 0.272 0.943 0.814 3.332 0.182 RESID 20 (W): 1.743 0.908 2.618 -2.963 0.803 -0.198 RESID 21 (V): -1.331 ----- 0.728 2.267 0.866 1.580 RESID 22 (T): ----- -0.124 0.498 -0.654 -0.635 ----- RESID 23 (C): 1.167 ----- 1.010 -0.504 2.862 -1.730 RESID 24 (P): ----- 0.095 3.136 -0.189 0.553 ----- RESID 25 (Y): 9.714 -0.159 0.685 1.377 -0.276 1.558 RESID 26 (C): 7.800 -0.148 -0.040 1.982 1.929 0.952 RESID 27 (V): 0.173 -0.049 1.613 -0.070 0.151 0.719 RESID 28 (R): 0.812 0.004 0.256 0.015 0.812 -0.584 RESID 29 (A): -0.549 -0.034 -0.315 -0.064 0.202 -0.045 RESID 30 (E): -1.317 -0.476 -1.222 1.295 0.029 0.106 RESID 31 (K): -0.651 0.003 1.325 0.159 0.041 0.352 RESID 32 (L): -0.137 -0.032 0.460 0.724 0.741 -0.192 RESID 33 (L): 0.442 -0.072 0.302 0.012 0.923 -0.727 RESID 34 (H): 0.772 0.250 -0.221 0.595 -0.121 1.188 RESID 35 (A): -2.920 0.069 -0.410 -0.980 -0.770 -0.875 RESID 36 (R): 0.380 -0.203 0.233 0.451 2.536 -0.444 RESID 37 (T): 5.403 0.801 -3.159 -2.918 2.161 0.078 RESID 38 (K): -0.266 0.543 2.435 -0.341 0.695 0.398 RESID 39 (D): 2.202 0.494 -2.211 -0.802 -0.055 0.356 RESID 40 (I): -8.058 0.212 -0.180 -2.007 -0.016 -0.395 RESID 41 (T): 2.202 -0.463 -0.760 0.495 0.884 0.217 RESID 42 (V): 0.391 -0.706 -0.303 0.850 -1.059 -0.202 RESID 43 (H): -1.925 -0.433 1.029 0.084 0.261 -0.224 RESID 44 (Y): -2.248 0.475 0.838 -0.696 -2.024 -0.426 RESID 45 (V): -2.903 0.602 -0.064 -0.451 0.174 0.558 RESID 46 (D): -2.624 0.110 -0.365 -1.235 -3.483 2.498 RESID 47 (K): 1.377 0.330 -0.142 -2.004 -0.470 -0.051 RESID 48 (M): 3.767 ----- 1.247 0.168 1.489 -0.199 RESID 49 (S): ----- 0.114 0.448 1.242 ----- ----- RESID 50 (E): -0.357 0.557 -1.493 -1.364 -1.027 1.277 RESID 51 (G): 1.634 ----- -0.624 1.716 ----- 0.264 RESID 52 (E): -0.232 0.076 1.206 -0.029 -0.328 1.060 RESID 53 (Q): 3.601 0.001 1.166 0.251 -0.921 0.302 RESID 54 (L): 0.658 0.026 0.347 0.525 -0.541 0.401 RESID 55 (R): -1.602 -0.198 1.720 1.157 -0.534 -0.082 RESID 56 (G): 2.836 ----- 0.204 0.196 ----- 0.237 RESID 57 (E): 2.129 0.079 1.009 0.260 0.655 0.386 RESID 58 (I): 1.519 -0.149 0.238 0.319 0.409 0.879 RESID 59 (Y): 0.877 -0.158 -0.046 0.202 -0.776 0.187 RESID 60 (Q): 2.031 -0.257 -1.162 -0.102 0.224 -0.074 RESID 61 (A): -3.996 0.005 0.185 -0.088 0.706 0.381 RESID 62 (Y): -0.298 -0.006 -0.277 1.127 0.072 0.016 RESID 63 (K): 2.574 0.611 -0.568 -0.251 -0.463 0.356 RESID 64 (H): 3.018 0.362 1.177 0.558 2.024 -0.610 RESID 65 (E): 6.673 -0.117 -1.428 -0.075 1.203 0.341 RESID 66 (T): -3.630 -0.223 1.555 -0.789 0.606 -1.196 RESID 67 (V): -4.384 ----- -0.789 -3.901 1.421 -0.933 RESID 68 (P): ----- 0.927 0.394 -0.763 2.501 ----- RESID 69 (A): 2.808 0.153 -1.330 0.022 1.256 0.658 RESID 70 (I): 1.232 -0.237 -1.661 1.759 -0.798 0.272 RESID 71 (F): 2.816 -0.358 -0.063 0.069 -1.369 -0.044 RESID 72 (I): -3.692 0.174 1.405 0.076 0.553 -0.380 RESID 73 (N): 2.508 0.280 -0.448 0.032 0.524 1.208 RESID 74 (G): 1.037 ----- -1.462 -0.332 ----- 0.625 RESID 75 (N): -1.228 0.093 0.158 -1.265 0.102 -0.028 RESID 76 (F): 0.599 -0.749 0.570 0.872 -0.619 0.461 RESID 77 (I): 0.321 ----- 1.581 -1.021 -4.468 0.181 RESID 78 (G): ----- ----- -1.381 -0.220 ----- ----- RESID 79 (G): -1.988 ----- 0.898 -1.229 ----- 1.253 RESID 80 (C): -1.493 ----- 0.458 1.356 -0.395 -0.244 RESID 81 (S): ----- -0.186 1.542 -0.145 ----- ----- RESID 82 (D): 0.404 -0.095 -0.442 0.294 0.905 -0.919 RESID 83 (L): 0.291 -0.221 -0.398 0.195 0.028 -0.166 RESID 84 (E): -0.922 -0.077 0.436 0.300 0.144 0.177 RESID 85 (A): 0.733 0.105 0.226 0.124 -0.406 -0.116 RESID 86 (L): 0.084 0.048 1.311 0.259 1.386 -0.081 RESID 87 (D): -0.373 0.136 0.668 -0.810 1.268 0.404 RESID 88 (K): 1.933 -0.081 0.300 0.662 -0.266 0.307 RESID 89 (E): -1.327 -0.055 0.261 0.270 0.808 0.231 RESID 90 (G): 1.354 ----- 0.758 0.051 ----- 0.106 RESID 91 (K): -1.296 -0.184 0.421 0.179 2.047 0.237 RESID 92 (L): 0.624 -0.122 0.177 0.031 -0.763 0.052 RESID 93 (D): -1.348 -0.130 1.094 0.517 -0.286 -0.385 RESID 94 (G): -1.346 ----- 0.538 -0.172 ----- 0.207 RESID 95 (L): -0.851 0.184 0.577 -0.234 0.782 -0.244 RESID 96 (L): 0.381 0.191 -0.832 -0.238 1.106 0.046 DATA CS_STAT_INFO N RMS: 2.632 ppm Count: 85 Average Difference: -0.355 +/- 2.623 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 94 Average Difference: -0.057 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 1.096 ppm Count: 92 Average Difference: -0.186 +/- 1.086 ppm DATA CS_STAT_INFO CA RMS: 1.090 ppm Count: 92 Average Difference: -0.015 +/- 1.096 ppm DATA CS_STAT_INFO CB RMS: 1.315 ppm Count: 82 Average Difference: -0.161 +/- 1.313 ppm DATA CS_STAT_INFO HN RMS: 0.644 ppm Count: 85 Average Difference: -0.116 +/- 0.637 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 5 (S): HA 4.492 4.492 4.599 -0.107 RESID 5 (S): C 176.496 176.496 176.501 -0.005 RESID 5 (S): CA 59.422 59.422 56.791 2.631 RESID 5 (S): CB 64.100 64.100 64.815 -0.715 RESID 6 (I): N 120.626 120.626 119.424 1.202 RESID 6 (I): HA 3.811 3.811 3.793 0.018 RESID 6 (I): C 176.952 176.952 176.967 -0.015 RESID 6 (I): CA 64.100 64.100 63.899 0.201 RESID 6 (I): CB 37.410 37.410 37.081 0.329 RESID 6 (I): H 9.168 9.168 8.372 0.796 RESID 7 (A): N 122.320 122.320 123.097 -0.777 RESID 7 (A): HA 3.894 3.894 3.910 -0.016 RESID 7 (A): C 179.837 179.837 179.445 0.392 RESID 7 (A): CA 55.203 55.203 54.733 0.470 RESID 7 (A): CB 18.148 18.148 18.114 0.034 RESID 7 (A): H 7.882 7.882 8.063 -0.181 RESID 8 (S): N 110.329 110.329 113.110 -2.781 RESID 8 (S): HA 4.227 4.227 4.198 0.029 RESID 8 (S): C 177.409 177.409 177.027 0.382 RESID 8 (S): CA 60.156 60.156 60.789 -0.633 RESID 8 (S): CB 62.908 62.908 63.157 -0.249 RESID 8 (S): H 7.647 7.647 7.691 -0.044 RESID 9 (M): N 122.133 122.133 121.413 0.720 RESID 9 (M): HA 4.127 4.127 4.174 -0.047 RESID 9 (M): C 180.841 180.841 178.551 2.290 RESID 9 (M): CA 59.147 59.147 58.742 0.405 RESID 9 (M): CB 35.025 35.025 32.623 2.402 RESID 9 (M): H 7.787 7.787 7.774 0.013 RESID 10 (I): N 115.009 115.009 117.332 -2.323 RESID 10 (I): HA 3.762 3.762 3.808 -0.046 RESID 10 (I): C 174.981 174.981 177.145 -2.164 RESID 10 (I): CA 65.293 65.293 62.423 2.870 RESID 10 (I): CB 37.776 37.776 36.132 1.644 RESID 10 (I): H 8.315 8.315 7.651 0.664 RESID 11 (K): N 117.153 117.153 118.052 -0.899 RESID 11 (K): HA 4.509 4.509 4.304 0.205 RESID 11 (K): C 177.774 177.774 178.015 -0.241 RESID 11 (K): CA 55.479 55.479 57.339 -1.860 RESID 11 (K): CB 32.273 32.273 32.093 0.180 RESID 11 (K): H 6.877 6.877 7.407 -0.530 RESID 12 (G): N 106.134 106.134 107.565 -1.431 RESID 12 (G): C 172.553 172.553 174.700 -2.147 RESID 12 (G): CA 46.306 46.306 45.363 0.943 RESID 12 (G): H 7.757 7.757 7.961 -0.204 RESID 13 (N): N 115.402 115.402 116.665 -1.263 RESID 13 (N): HA 4.592 4.592 5.072 -0.480 RESID 13 (N): C 174.068 174.068 174.516 -0.448 RESID 13 (N): CA 50.159 50.159 52.156 -1.997 RESID 13 (N): CB 40.895 40.895 41.643 -0.748 RESID 13 (N): H 7.214 7.214 7.448 -0.234 RESID 14 (K): N 122.033 122.033 120.564 1.469 RESID 14 (K): HA 4.069 4.069 4.174 -0.105 RESID 14 (K): C 176.533 176.533 176.419 0.114 RESID 14 (K): CA 59.973 59.973 58.465 1.508 RESID 14 (K): CB 31.540 31.540 33.538 -1.998 RESID 14 (K): H 8.351 8.351 8.876 -0.525 RESID 15 (V): N 117.450 117.450 115.919 1.531 RESID 15 (V): HA 5.024 5.024 5.110 -0.086 RESID 15 (V): C 174.543 174.543 174.393 0.150 RESID 15 (V): CA 60.340 60.340 60.512 -0.172 RESID 15 (V): CB 32.732 32.732 35.531 -2.799 RESID 15 (V): H 8.021 8.021 8.153 -0.132 RESID 16 (V): N 128.604 128.604 126.832 1.772 RESID 16 (V): HA 4.891 4.891 5.143 -0.252 RESID 16 (V): C 173.922 173.922 174.517 -0.595 RESID 16 (V): CA 61.349 61.349 60.736 0.613 RESID 16 (V): CB 35.208 35.208 35.055 0.153 RESID 16 (V): H 8.909 8.909 9.196 -0.287 RESID 17 (V): N 126.814 126.814 125.059 1.755 RESID 17 (V): HA 5.015 5.015 5.040 -0.025 RESID 17 (V): C 173.593 173.593 174.324 -0.731 RESID 17 (V): CA 59.881 59.881 60.567 -0.686 RESID 17 (V): CB 35.483 35.483 35.995 -0.511 RESID 17 (V): H 8.359 8.359 8.967 -0.608 RESID 18 (F): N 125.697 125.697 124.629 1.068 RESID 18 (F): HA 5.414 5.414 5.456 -0.042 RESID 18 (F): C 175.364 175.364 175.457 -0.093 RESID 18 (F): CA 57.129 57.129 56.383 0.746 RESID 18 (F): CB 39.336 39.336 41.108 -1.772 RESID 18 (F): H 9.015 9.015 9.262 -0.247 RESID 19 (S): N 120.570 120.570 117.079 3.491 RESID 19 (S): HA 5.215 5.215 4.822 0.393 RESID 19 (S): C 173.539 173.539 173.008 0.531 RESID 19 (S): CA 57.863 57.863 57.024 0.839 RESID 19 (S): CB 69.512 69.512 65.487 4.025 RESID 19 (S): H 9.137 9.137 8.786 0.351 RESID 20 (W): N 122.520 122.520 121.803 0.717 RESID 20 (W): HA 5.945 5.945 4.990 0.955 RESID 20 (W): C 178.030 178.030 174.348 3.682 RESID 20 (W): CA 54.011 54.011 57.417 -3.406 RESID 20 (W): CB 33.190 33.190 33.083 0.107 RESID 20 (W): H 8.520 8.520 8.209 0.311 RESID 21 (V): N 124.864 124.864 123.439 1.425 RESID 21 (V): C 177.208 177.208 176.036 1.172 RESID 21 (V): CA 65.384 65.384 62.845 2.539 RESID 21 (V): CB 32.273 32.273 31.847 0.426 RESID 21 (V): H 9.956 9.956 7.843 2.113 RESID 22 (T): HA 4.542 4.542 4.715 -0.173 RESID 22 (T): C 174.269 174.269 173.382 0.887 RESID 22 (T): CA 60.982 60.982 60.813 0.169 RESID 22 (T): CB 69.237 69.237 70.198 -0.961 RESID 23 (C): N 127.689 127.689 126.422 1.267 RESID 23 (C): C 175.054 175.054 173.856 1.198 RESID 23 (C): CA 56.396 56.396 56.013 0.383 RESID 23 (C): CB 32.273 32.273 30.004 2.269 RESID 23 (C): H 7.013 7.013 8.823 -1.810 RESID 24 (P): HA 4.301 4.301 4.314 -0.013 RESID 24 (P): C 180.202 180.202 176.850 3.352 RESID 24 (P): CA 64.467 64.467 64.621 -0.154 RESID 24 (P): CB 32.182 32.182 31.347 0.835 RESID 25 (Y): N 126.810 126.810 117.887 8.923 RESID 25 (Y): HA 4.310 4.310 4.413 -0.103 RESID 25 (Y): C 178.632 178.632 177.837 0.795 RESID 25 (Y): CA 61.715 61.715 60.502 1.213 RESID 25 (Y): CB 37.776 37.776 37.591 0.185 RESID 25 (Y): H 9.569 9.569 7.497 2.072 RESID 26 (C): N 127.984 127.984 118.591 9.393 RESID 26 (C): HA 4.019 4.019 4.217 -0.198 RESID 26 (C): C 176.642 176.642 176.715 -0.073 RESID 26 (C): CA 64.559 64.559 64.011 0.548 RESID 26 (C): CB 28.238 28.238 27.349 0.889 RESID 26 (C): H 9.239 9.239 8.389 0.850 RESID 27 (V): N 121.054 121.054 118.853 2.201 RESID 27 (V): HA 3.587 3.587 3.664 -0.077 RESID 27 (V): C 178.614 178.614 177.137 1.477 RESID 27 (V): CA 66.760 66.760 66.453 0.307 RESID 27 (V): CB 32.090 32.090 31.121 0.969 RESID 27 (V): H 8.402 8.402 7.668 0.734 RESID 28 (R): N 119.686 119.686 120.277 -0.591 RESID 28 (R): HA 3.961 3.961 3.979 -0.018 RESID 28 (R): C 178.742 178.742 178.642 0.100 RESID 28 (R): CA 59.606 59.606 59.288 0.318 RESID 28 (R): CB 30.622 30.622 29.775 0.847 RESID 28 (R): H 7.655 7.655 8.157 -0.502 RESID 29 (A): N 122.324 122.324 122.730 -0.406 RESID 29 (A): HA 4.011 4.011 4.077 -0.066 RESID 29 (A): C 178.906 178.906 179.414 -0.508 RESID 29 (A): CA 55.112 55.112 55.076 0.036 RESID 29 (A): CB 18.607 18.607 18.410 0.197 RESID 29 (A): H 8.175 8.175 7.826 0.349 RESID 30 (E): N 117.151 117.151 118.766 -1.615 RESID 30 (E): HA 3.537 3.537 3.957 -0.420 RESID 30 (E): C 178.030 178.030 179.136 -1.106 RESID 30 (E): CA 60.615 60.615 59.661 0.954 RESID 30 (E): CB 29.522 29.522 29.557 -0.035 RESID 30 (E): H 8.689 8.689 8.415 0.274 RESID 31 (K): N 119.597 119.597 120.118 -0.521 RESID 31 (K): HA 4.036 4.036 4.035 0.001 RESID 31 (K): C 179.746 179.746 178.607 1.139 RESID 31 (K): CA 59.789 59.789 59.790 -0.001 RESID 31 (K): CB 32.548 32.548 32.516 0.032 RESID 31 (K): H 8.359 8.359 8.446 -0.087 RESID 32 (L): N 121.147 121.147 121.607 -0.460 RESID 32 (L): HA 4.052 4.052 4.098 -0.046 RESID 32 (L): C 179.198 179.198 178.679 0.519 RESID 32 (L): CA 58.505 58.505 57.579 0.926 RESID 32 (L): CB 42.179 42.179 41.282 0.897 RESID 32 (L): H 7.610 7.610 7.686 -0.076 RESID 33 (L): N 118.120 118.120 118.720 -0.600 RESID 33 (L): HA 3.762 3.762 3.756 0.006 RESID 33 (L): C 179.234 179.234 178.992 0.242 RESID 33 (L): CA 58.414 58.414 58.606 -0.192 RESID 33 (L): CB 42.454 42.454 41.549 0.905 RESID 33 (L): H 7.904 7.904 8.742 -0.838 RESID 34 (H): N 117.939 117.939 118.014 -0.075 RESID 34 (H): HA 4.633 4.633 4.306 0.327 RESID 34 (H): C 176.879 176.879 178.122 -1.243 RESID 34 (H): CA 59.422 59.422 59.764 -0.342 RESID 34 (H): CB 30.072 30.072 29.932 0.140 RESID 34 (H): H 8.876 8.876 8.068 0.808 RESID 35 (A): N 118.133 118.133 122.100 -3.967 RESID 35 (A): HA 4.285 4.285 4.216 0.069 RESID 35 (A): C 178.395 178.395 178.783 -0.388 RESID 35 (A): CA 53.185 53.185 54.518 -1.333 RESID 35 (A): CB 18.515 18.515 18.887 -0.371 RESID 35 (A): H 7.229 7.229 8.204 -0.975 RESID 36 (R): N 115.692 115.692 116.154 -0.462 RESID 36 (R): HA 4.442 4.442 4.674 -0.232 RESID 36 (R): C 175.693 175.693 175.018 0.675 RESID 36 (R): CA 54.745 54.745 54.445 0.300 RESID 36 (R): CB 32.548 32.548 30.255 2.293 RESID 36 (R): H 7.647 7.647 7.933 -0.286 RESID 37 (T): N 114.964 114.964 111.030 3.934 RESID 37 (T): HA 4.651 4.651 3.795 0.856 RESID 37 (T): C 170.636 170.636 173.593 -2.957 RESID 37 (T): CA 60.523 60.523 63.068 -2.545 RESID 37 (T): CB 68.870 68.870 66.752 2.118 RESID 37 (T): H 8.087 8.087 7.880 0.207 RESID 38 (K): N 121.835 121.835 121.910 -0.075 RESID 38 (K): HA 4.667 4.667 4.240 0.427 RESID 38 (K): C 178.139 178.139 175.680 2.459 RESID 38 (K): CA 55.295 55.295 55.121 0.174 RESID 38 (K): CB 32.732 32.732 32.296 0.436 RESID 38 (K): H 8.299 8.299 8.043 0.256 RESID 39 (D): N 128.517 128.517 126.142 2.375 RESID 39 (D): HA 4.883 4.883 4.368 0.515 RESID 39 (D): C 172.754 172.754 175.051 -2.297 RESID 39 (D): CA 54.103 54.103 54.907 -0.805 RESID 39 (D): CB 40.987 40.987 40.971 0.015 RESID 39 (D): H 8.823 8.823 8.480 0.343 RESID 40 (I): N 116.959 116.959 125.439 -8.480 RESID 40 (I): HA 5.273 5.273 4.880 0.393 RESID 40 (I): C 174.470 174.470 174.878 -0.408 RESID 40 (I): CA 57.038 57.038 59.295 -2.257 RESID 40 (I): CB 41.720 41.720 41.241 0.479 RESID 40 (I): H 7.273 7.273 7.684 -0.411 RESID 41 (T): N 125.545 125.545 124.560 0.985 RESID 41 (T): HA 4.260 4.260 4.742 -0.481 RESID 41 (T): C 171.476 171.476 172.272 -0.796 RESID 41 (T): CA 61.807 61.807 61.412 0.395 RESID 41 (T): CB 72.172 72.172 71.059 1.113 RESID 41 (T): H 8.564 8.564 8.468 0.096 RESID 42 (V): N 126.913 126.913 126.109 0.804 RESID 42 (V): HA 4.243 4.243 4.898 -0.655 RESID 42 (V): C 174.086 174.086 174.264 -0.178 RESID 42 (V): CA 60.248 60.248 59.626 0.622 RESID 42 (V): CB 32.824 32.824 34.569 -1.744 RESID 42 (V): H 8.271 8.271 8.478 -0.207 RESID 43 (H): N 127.392 127.392 128.715 -1.323 RESID 43 (H): HA 4.567 4.567 5.007 -0.440 RESID 43 (H): C 174.543 174.543 173.965 0.578 RESID 43 (H): CA 54.103 54.103 54.323 -0.220 RESID 43 (H): CB 31.815 31.815 32.606 -0.791 RESID 43 (H): H 8.829 8.829 9.045 -0.216 RESID 44 (Y): N 126.221 126.221 128.752 -2.531 RESID 44 (Y): HA 5.206 5.206 4.949 0.257 RESID 44 (Y): C 177.865 177.865 177.128 0.737 RESID 44 (Y): CA 57.313 57.313 57.675 -0.362 RESID 44 (Y): CB 35.850 35.850 37.691 -1.841 RESID 44 (Y): H 8.938 8.938 9.086 -0.148 RESID 45 (V): N 120.086 120.086 122.912 -2.826 RESID 45 (V): HA 4.351 4.351 4.147 0.204 RESID 45 (V): C 176.952 176.952 177.346 -0.394 RESID 45 (V): CA 63.917 63.917 64.770 -0.853 RESID 45 (V): CB 31.264 31.264 31.437 -0.173 RESID 45 (V): H 9.037 9.037 8.259 0.778 RESID 46 (D): N 118.427 118.427 118.441 -0.014 RESID 46 (D): HA 4.409 4.409 4.544 -0.135 RESID 46 (D): C 176.989 176.989 177.277 -0.288 RESID 46 (D): CA 54.745 54.745 56.001 -1.256 RESID 46 (D): CB 36.859 36.859 40.614 -3.755 RESID 46 (D): H 10.711 10.711 8.690 2.021 RESID 47 (K): N 119.396 119.396 117.974 1.422 RESID 47 (K): HA 4.542 4.542 4.225 0.317 RESID 47 (K): C 176.350 176.350 176.704 -0.354 RESID 47 (K): CA 55.020 55.020 56.849 -1.829 RESID 47 (K): CB 32.640 32.640 33.070 -0.430 RESID 47 (K): H 7.801 7.801 8.042 -0.241 RESID 48 (M): N 118.957 118.957 119.717 -0.760 RESID 48 (M): C 177.500 177.500 176.767 0.733 RESID 48 (M): CA 54.928 54.928 54.705 0.224 RESID 48 (M): CB 36.492 36.492 34.588 1.904 RESID 48 (M): H 7.331 7.331 7.629 -0.298 RESID 49 (S): HA 4.260 4.260 4.221 0.039 RESID 49 (S): C 176.898 176.898 176.360 0.538 RESID 49 (S): CA 61.899 61.899 60.919 0.980 RESID 50 (E): N 121.350 121.350 122.167 -0.817 RESID 50 (E): HA 4.750 4.750 4.332 0.418 RESID 50 (E): C 176.971 176.971 178.467 -1.496 RESID 50 (E): CA 56.487 56.487 56.960 -0.473 RESID 50 (E): CB 28.238 28.238 29.548 -1.310 RESID 50 (E): H 10.024 10.024 8.523 1.501 RESID 51 (G): N 109.546 109.546 108.504 1.042 RESID 51 (G): C 175.602 175.602 175.882 -0.280 RESID 51 (G): CA 48.875 48.875 47.292 1.583 RESID 51 (G): H 8.124 8.124 8.392 -0.268 RESID 52 (E): N 120.614 120.614 120.930 -0.316 RESID 52 (E): HA 4.202 4.202 4.067 0.135 RESID 52 (E): C 180.056 180.056 178.862 1.194 RESID 52 (E): CA 59.422 59.422 59.507 -0.085 RESID 52 (E): CB 28.971 28.971 29.212 -0.241 RESID 52 (E): H 8.821 8.821 8.292 0.529 RESID 53 (Q): N 123.591 123.591 119.477 4.114 RESID 53 (Q): HA 4.144 4.144 4.129 0.015 RESID 53 (Q): C 179.600 179.600 178.531 1.069 RESID 53 (Q): CA 59.056 59.056 58.767 0.289 RESID 53 (Q): CB 27.687 27.687 28.684 -0.997 RESID 53 (Q): H 8.117 8.117 8.084 0.033 RESID 54 (L): N 120.960 120.960 119.565 1.395 RESID 54 (L): HA 4.011 4.011 4.055 -0.044 RESID 54 (L): C 179.417 179.417 178.998 0.419 RESID 54 (L): CA 57.863 57.863 56.868 0.995 RESID 54 (L): CB 40.436 40.436 40.783 -0.347 RESID 54 (L): H 8.249 8.249 7.420 0.829 RESID 55 (R): N 118.038 118.038 120.111 -2.073 RESID 55 (R): HA 3.795 3.795 3.838 -0.043 RESID 55 (R): C 180.439 180.439 178.493 1.946 RESID 55 (R): CA 60.615 60.615 59.629 0.986 RESID 55 (R): CB 29.522 29.522 30.117 -0.595 RESID 55 (R): H 8.402 8.402 8.801 -0.399 RESID 56 (G): N 110.675 110.675 107.300 3.375 RESID 56 (G): C 176.350 176.350 175.986 0.364 RESID 56 (G): CA 47.224 47.224 47.105 0.119 RESID 56 (G): H 8.376 8.376 8.184 0.192 RESID 57 (E): N 124.469 124.469 121.993 2.476 RESID 57 (E): HA 4.077 4.077 4.012 0.065 RESID 57 (E): C 180.184 180.184 179.055 1.129 RESID 57 (E): CA 59.606 59.606 59.214 0.392 RESID 57 (E): CB 29.980 29.980 29.202 0.778 RESID 57 (E): H 8.146 8.146 7.370 0.776 RESID 58 (I): N 121.352 121.352 120.296 1.056 RESID 58 (I): HA 3.687 3.687 3.787 -0.100 RESID 58 (I): C 178.030 178.030 177.802 0.228 RESID 58 (I): CA 65.568 65.568 65.588 -0.021 RESID 58 (I): CB 38.327 38.327 37.797 0.530 RESID 58 (I): H 8.201 8.201 7.466 0.735 RESID 59 (Y): N 121.934 121.934 120.662 1.272 RESID 59 (Y): HA 4.135 4.135 4.473 -0.338 RESID 59 (Y): C 178.322 178.322 178.394 -0.072 RESID 59 (Y): CA 61.991 61.991 61.624 0.367 RESID 59 (Y): CB 37.960 37.960 38.815 -0.855 RESID 59 (Y): H 8.256 8.256 7.769 0.487 RESID 60 (Q): N 119.694 119.694 117.685 2.009 RESID 60 (Q): HA 3.679 3.679 3.919 -0.240 RESID 60 (Q): C 177.336 177.336 177.481 -0.145 RESID 60 (Q): CA 58.780 58.780 58.529 0.251 RESID 60 (Q): CB 28.513 28.513 28.735 -0.222 RESID 60 (Q): H 8.512 8.512 8.389 0.123 RESID 61 (A): N 117.444 117.444 120.162 -2.718 RESID 61 (A): HA 3.969 3.969 3.957 0.012 RESID 61 (A): C 179.180 179.180 178.644 0.536 RESID 61 (A): CA 53.736 53.736 53.610 0.126 RESID 61 (A): CB 19.157 19.157 18.612 0.545 RESID 61 (A): H 7.749 7.749 7.501 0.248 RESID 62 (Y): N 113.265 113.265 115.183 -1.918 RESID 62 (Y): HA 4.525 4.525 4.475 0.050 RESID 62 (Y): C 175.036 175.036 175.582 -0.546 RESID 62 (Y): CA 57.313 57.313 56.680 0.633 RESID 62 (Y): CB 38.969 38.969 39.217 -0.248 RESID 62 (Y): H 7.801 7.801 7.811 -0.010 RESID 63 (K): N 117.584 117.584 117.063 0.521 RESID 63 (K): HA 3.504 3.504 3.491 0.013 RESID 63 (K): C 173.812 173.812 174.372 -0.560 RESID 63 (K): CA 56.671 56.671 57.262 -0.591 RESID 63 (K): CB 28.513 28.513 29.517 -1.004 RESID 63 (K): H 8.098 8.098 7.905 0.193 RESID 64 (H): N 118.618 118.618 114.677 3.941 RESID 64 (H): HA 4.957 4.957 4.477 0.480 RESID 64 (H): C 175.985 175.985 173.033 2.952 RESID 64 (H): CA 55.754 55.754 54.849 0.905 RESID 64 (H): CB 34.933 34.933 33.054 1.879 RESID 64 (H): H 6.524 6.524 7.159 -0.635 RESID 65 (E): N 126.723 126.723 120.655 6.068 RESID 65 (E): HA 4.393 4.393 4.641 -0.248 RESID 65 (E): C 175.346 175.346 176.329 -0.983 RESID 65 (E): CA 56.946 56.946 54.726 2.220 RESID 65 (E): CB 32.273 32.273 32.446 -0.173 RESID 65 (E): H 9.188 9.188 8.102 1.086 RESID 66 (T): N 108.043 108.043 112.698 -4.655 RESID 66 (T): HA 4.393 4.393 4.556 -0.163 RESID 66 (T): C 174.579 174.579 174.039 0.540 RESID 66 (T): CA 59.698 59.698 61.675 -1.977 RESID 66 (T): CB 71.071 71.071 70.099 0.972 RESID 66 (T): H 6.296 6.296 8.259 -1.963 RESID 67 (V): N 112.473 112.473 115.117 -2.644 RESID 67 (V): C 173.027 173.027 173.598 -0.571 RESID 67 (V): CA 58.047 58.047 61.299 -3.252 RESID 67 (V): CB 32.182 32.182 31.579 0.603 RESID 67 (V): H 7.688 7.688 8.569 -0.881 RESID 68 (P): HA 5.430 5.430 4.592 0.838 RESID 68 (P): C 176.405 176.405 175.627 0.778 RESID 68 (P): CA 61.807 61.807 62.447 -0.640 RESID 68 (P): CB 34.841 34.841 32.575 2.266 RESID 69 (A): N 124.309 124.309 120.925 3.384 RESID 69 (A): HA 4.808 4.808 4.699 0.109 RESID 69 (A): C 175.273 175.273 176.502 -1.229 RESID 69 (A): CA 51.351 51.351 51.411 -0.060 RESID 69 (A): CB 21.725 21.725 20.530 1.195 RESID 69 (A): H 8.952 8.952 8.042 0.910 RESID 70 (I): N 124.569 124.569 122.724 1.845 RESID 70 (I): HA 4.550 4.550 4.764 -0.214 RESID 70 (I): C 172.553 172.553 174.182 -1.629 RESID 70 (I): CA 62.082 62.082 60.269 1.813 RESID 70 (I): CB 40.069 40.069 40.914 -0.845 RESID 70 (I): H 8.447 8.447 8.169 0.278 RESID 71 (F): N 127.490 127.490 124.593 2.897 RESID 71 (F): HA 5.223 5.223 5.485 -0.262 RESID 71 (F): C 174.798 174.798 174.746 0.052 RESID 71 (F): CA 56.121 56.121 56.250 -0.129 RESID 71 (F): CB 42.087 42.087 42.864 -0.777 RESID 71 (F): H 9.219 9.219 9.287 -0.068 RESID 72 (I): N 118.614 118.614 122.610 -3.996 RESID 72 (I): HA 5.107 5.107 4.966 0.141 RESID 72 (I): C 177.518 177.518 176.119 1.399 RESID 72 (I): CA 60.523 60.523 60.396 0.127 RESID 72 (I): CB 40.987 40.987 40.390 0.597 RESID 72 (I): H 8.715 8.715 9.139 -0.424 RESID 73 (N): N 129.431 129.431 126.570 2.861 RESID 73 (N): HA 4.667 4.667 4.385 0.282 RESID 73 (N): C 175.273 175.273 175.819 -0.546 RESID 73 (N): CA 54.561 54.561 54.401 0.161 RESID 73 (N): CB 37.318 37.318 36.657 0.661 RESID 73 (N): H 10.691 10.691 9.488 1.203 RESID 74 (G): N 104.235 104.235 103.204 1.031 RESID 74 (G): C 172.754 172.754 174.039 -1.285 RESID 74 (G): CA 45.022 45.022 45.420 -0.398 RESID 74 (G): H 9.529 9.529 8.897 0.632 RESID 75 (N): N 119.009 119.009 119.841 -0.832 RESID 75 (N): HA 5.098 5.098 5.038 0.060 RESID 75 (N): C 174.269 174.269 174.075 0.194 RESID 75 (N): CA 51.626 51.626 52.741 -1.115 RESID 75 (N): CB 39.978 39.978 40.419 -0.441 RESID 75 (N): H 8.116 8.116 8.173 -0.057 RESID 76 (F): N 124.901 124.901 124.798 0.103 RESID 76 (F): HA 3.654 3.654 4.586 -0.932 RESID 76 (F): C 175.273 175.273 174.578 0.695 RESID 76 (F): CA 57.863 57.863 57.178 0.685 RESID 76 (F): CB 38.877 38.877 39.690 -0.813 RESID 76 (F): H 9.004 9.004 8.543 0.461 RESID 77 (I): N 126.459 126.459 126.497 -0.038 RESID 77 (I): C 174.506 174.506 172.964 1.542 RESID 77 (I): CA 58.505 58.505 58.746 -0.241 RESID 77 (I): CB 37.410 37.410 41.998 -4.588 RESID 77 (I): H 8.161 8.161 8.066 0.095 RESID 78 (G): C 172.005 172.005 173.376 -1.371 RESID 78 (G): CA 43.555 43.555 43.668 -0.113 RESID 79 (G): N 109.745 109.745 111.558 -1.813 RESID 79 (G): C 174.981 174.981 174.216 0.765 RESID 79 (G): CA 43.463 43.463 44.896 -1.433 RESID 79 (G): H 9.114 9.114 7.939 1.175 RESID 80 (C): N 120.764 120.764 120.653 0.111 RESID 80 (C): C 176.533 176.533 176.689 -0.156 RESID 80 (C): CA 63.825 63.825 63.371 0.454 RESID 80 (C): CB 26.770 26.770 27.717 -0.947 RESID 80 (C): H 8.571 8.571 8.783 -0.212 RESID 81 (S): HA 3.903 3.903 4.250 -0.347 RESID 81 (S): C 177.318 177.318 176.316 1.002 RESID 81 (S): CA 61.440 61.440 61.343 0.097 RESID 82 (D): N 122.226 122.226 121.164 1.062 RESID 82 (D): HA 4.351 4.351 4.361 -0.010 RESID 82 (D): C 177.993 177.993 178.685 -0.692 RESID 82 (D): CA 57.129 57.129 57.028 0.101 RESID 82 (D): CB 41.537 41.537 40.633 0.904 RESID 82 (D): H 7.060 7.060 8.231 -1.171 RESID 83 (L): N 121.542 121.542 120.764 0.778 RESID 83 (L): HA 3.787 3.787 4.026 -0.239 RESID 83 (L): C 177.957 177.957 178.328 -0.371 RESID 83 (L): CA 57.863 57.863 57.681 0.182 RESID 83 (L): CB 42.087 42.087 42.057 0.030 RESID 83 (L): H 7.793 7.793 8.024 -0.231 RESID 84 (E): N 117.702 117.702 119.038 -1.336 RESID 84 (E): HA 3.820 3.820 3.892 -0.072 RESID 84 (E): C 179.161 179.161 178.771 0.390 RESID 84 (E): CA 59.698 59.698 59.339 0.359 RESID 84 (E): CB 29.522 29.522 29.386 0.136 RESID 84 (E): H 8.432 8.432 7.884 0.548 RESID 85 (A): N 122.903 122.903 122.002 0.901 RESID 85 (A): HA 4.177 4.177 3.976 0.201 RESID 85 (A): C 179.892 179.892 179.206 0.686 RESID 85 (A): CA 55.295 55.295 55.344 -0.049 RESID 85 (A): CB 17.781 17.781 18.386 -0.605 RESID 85 (A): H 7.890 7.890 8.293 -0.403 RESID 86 (L): N 118.087 118.087 118.197 -0.110 RESID 86 (L): HA 4.019 4.019 3.892 0.127 RESID 86 (L): C 179.764 179.764 178.735 1.029 RESID 86 (L): CA 57.680 57.680 57.243 0.437 RESID 86 (L): CB 42.821 42.821 41.519 1.302 RESID 86 (L): H 7.567 7.567 7.556 0.011 RESID 87 (D): N 119.239 119.239 118.881 0.358 RESID 87 (D): HA 4.501 4.501 4.353 0.148 RESID 87 (D): C 179.563 179.563 178.657 0.906 RESID 87 (D): CA 56.854 56.854 57.177 -0.323 RESID 87 (D): CB 41.996 41.996 40.794 1.202 RESID 87 (D): H 7.985 7.985 7.663 0.322 RESID 88 (K): N 121.741 121.741 119.382 2.359 RESID 88 (K): HA 4.036 4.036 4.160 -0.124 RESID 88 (K): C 178.778 178.778 178.510 0.268 RESID 88 (K): CA 59.147 59.147 58.365 0.782 RESID 88 (K): CB 32.182 32.182 32.613 -0.431 RESID 88 (K): H 8.461 8.461 7.894 0.567 RESID 89 (E): N 115.496 115.496 117.445 -1.949 RESID 89 (E): HA 4.310 4.310 4.397 -0.087 RESID 89 (E): C 176.806 176.806 177.076 -0.270 RESID 89 (E): CA 56.212 56.212 55.740 0.472 RESID 89 (E): CB 30.347 30.347 29.392 0.955 RESID 89 (E): H 7.838 7.838 7.728 0.110 RESID 90 (G): N 108.622 108.622 107.802 0.820 RESID 90 (G): C 175.985 175.985 175.435 0.550 RESID 90 (G): CA 46.215 46.215 46.000 0.215 RESID 90 (G): H 7.992 7.992 8.124 -0.132 RESID 91 (K): N 117.355 117.355 119.475 -2.120 RESID 91 (K): HA 4.326 4.326 4.315 0.011 RESID 91 (K): C 177.518 177.518 176.515 1.003 RESID 91 (K): CA 56.487 56.487 57.307 -0.820 RESID 91 (K): CB 35.117 35.117 32.711 2.406 RESID 91 (K): H 8.047 8.047 7.722 0.325 RESID 92 (L): N 121.641 121.641 120.360 1.281 RESID 92 (L): HA 3.953 3.953 4.359 -0.406 RESID 92 (L): C 177.518 177.518 177.278 0.240 RESID 92 (L): CA 57.496 57.496 56.831 0.665 RESID 92 (L): CB 41.170 41.170 42.859 -1.689 RESID 92 (L): H 7.582 7.582 7.550 0.032 RESID 93 (D): N 118.032 118.032 120.460 -2.428 RESID 93 (D): HA 4.218 4.218 4.283 -0.065 RESID 93 (D): C 179.344 179.344 178.392 0.952 RESID 93 (D): CA 57.955 57.955 57.802 0.153 RESID 93 (D): CB 39.886 39.886 40.182 -0.296 RESID 93 (D): H 8.194 8.194 8.583 -0.389 RESID 94 (G): N 107.012 107.012 106.620 0.392 RESID 94 (G): C 176.368 176.368 175.404 0.964 RESID 94 (G): CA 46.398 46.398 46.410 -0.012 RESID 94 (G): H 8.271 8.271 7.898 0.373 RESID 95 (L): N 120.472 120.472 120.534 -0.062 RESID 95 (L): HA 4.252 4.252 4.275 -0.023 RESID 95 (L): C 178.285 178.285 178.120 0.165 RESID 95 (L): CA 56.487 56.487 56.071 0.416 RESID 95 (L): CB 42.729 42.729 42.326 0.403 RESID 95 (L): H 7.475 7.475 7.330 0.145 RESID 96 (L): N 116.181 116.181 116.988 -0.807 RESID 96 (L): HA 4.260 4.260 4.056 0.204 RESID 96 (L): C 176.186 176.186 177.065 -0.879 RESID 96 (L): CA 54.561 54.561 57.381 -2.820 RESID 96 (L): CB 42.271 42.271 42.777 -0.506 RESID 96 (L): H 7.394 7.394 7.597 -0.203 N HA C CA CB H RESID 6 (I): 1.202 0.018 -0.015 0.201 0.329 0.796 RESID 7 (A): -0.777 -0.016 0.392 0.470 0.034 -0.181 RESID 8 (S): -2.781 0.029 0.382 -0.633 -0.249 -0.044 RESID 9 (M): 0.720 -0.047 2.290 0.405 2.402 0.013 RESID 10 (I): -2.323 -0.046 -2.164 2.870 1.644 0.664 RESID 11 (K): -0.899 0.205 -0.241 -1.860 0.180 -0.530 RESID 12 (G): -1.431 ----- -2.147 0.943 ----- -0.204 RESID 13 (N): -1.263 -0.480 -0.448 -1.997 -0.748 -0.234 RESID 14 (K): 1.469 -0.105 0.114 1.508 -1.998 -0.525 RESID 15 (V): 1.531 -0.086 0.150 -0.172 -2.799 -0.132 RESID 16 (V): 1.772 -0.252 -0.595 0.613 0.153 -0.287 RESID 17 (V): 1.755 -0.025 -0.731 -0.686 -0.511 -0.608 RESID 18 (F): 1.068 -0.042 -0.093 0.746 -1.772 -0.247 RESID 19 (S): 3.491 0.393 0.531 0.839 4.025 0.351 RESID 20 (W): 0.717 0.955 3.682 -3.406 0.107 0.311 RESID 21 (V): 1.425 ----- 1.172 2.539 0.426 2.113 RESID 22 (T): ----- -0.173 0.887 0.169 -0.961 ----- RESID 23 (C): 1.267 ----- 1.198 0.383 2.269 -1.810 RESID 24 (P): ----- -0.013 3.352 -0.154 0.835 ----- RESID 25 (Y): 8.923 -0.103 0.795 1.213 0.185 2.072 RESID 26 (C): 9.393 -0.198 -0.073 0.548 0.889 0.850 RESID 27 (V): 2.201 -0.077 1.477 0.307 0.969 0.734 RESID 28 (R): -0.591 -0.018 0.100 0.318 0.847 -0.502 RESID 29 (A): -0.406 -0.066 -0.508 0.036 0.197 0.349 RESID 30 (E): -1.615 -0.420 -1.106 0.954 -0.035 0.274 RESID 31 (K): -0.521 0.001 1.139 -0.001 0.032 -0.087 RESID 32 (L): -0.460 -0.046 0.519 0.926 0.897 -0.076 RESID 33 (L): -0.600 0.006 0.242 -0.192 0.905 -0.838 RESID 34 (H): -0.075 0.327 -1.243 -0.342 0.140 0.808 RESID 35 (A): -3.967 0.069 -0.388 -1.333 -0.371 -0.975 RESID 36 (R): -0.462 -0.232 0.675 0.300 2.293 -0.286 RESID 37 (T): 3.934 0.856 -2.957 -2.545 2.118 0.207 RESID 38 (K): -0.075 0.427 2.459 0.174 0.436 0.256 RESID 39 (D): 2.375 0.515 -2.297 -0.805 0.015 0.343 RESID 40 (I): -8.480 0.393 -0.408 -2.257 0.479 -0.411 RESID 41 (T): 0.985 -0.481 -0.796 0.395 1.113 0.096 RESID 42 (V): 0.804 -0.655 -0.178 0.622 -1.744 -0.207 RESID 43 (H): -1.323 -0.440 0.578 -0.220 -0.791 -0.216 RESID 44 (Y): -2.531 0.257 0.737 -0.362 -1.841 -0.148 RESID 45 (V): -2.826 0.204 -0.394 -0.853 -0.173 0.778 RESID 46 (D): -0.014 -0.135 -0.288 -1.256 -3.755 2.021 RESID 47 (K): 1.422 0.317 -0.354 -1.829 -0.430 -0.241 RESID 48 (M): -0.760 ----- 0.733 0.224 1.904 -0.298 RESID 49 (S): ----- 0.039 0.538 0.980 ----- ----- RESID 50 (E): -0.817 0.418 -1.496 -0.473 -1.310 1.501 RESID 51 (G): 1.042 ----- -0.280 1.583 ----- -0.268 RESID 52 (E): -0.316 0.135 1.194 -0.085 -0.241 0.529 RESID 53 (Q): 4.114 0.015 1.069 0.289 -0.997 0.033 RESID 54 (L): 1.395 -0.044 0.419 0.995 -0.347 0.829 RESID 55 (R): -2.073 -0.043 1.946 0.986 -0.595 -0.399 RESID 56 (G): 3.375 ----- 0.364 0.119 ----- 0.192 RESID 57 (E): 2.476 0.065 1.129 0.392 0.778 0.776 RESID 58 (I): 1.056 -0.100 0.228 -0.021 0.530 0.735 RESID 59 (Y): 1.272 -0.338 -0.072 0.367 -0.855 0.487 RESID 60 (Q): 2.009 -0.240 -0.145 0.251 -0.222 0.123 RESID 61 (A): -2.718 0.012 0.536 0.126 0.545 0.248 RESID 62 (Y): -1.918 0.050 -0.546 0.633 -0.248 -0.010 RESID 63 (K): 0.521 0.013 -0.560 -0.591 -1.004 0.193 RESID 64 (H): 3.941 0.480 2.952 0.905 1.879 -0.635 RESID 65 (E): 6.068 -0.248 -0.983 2.220 -0.173 1.086 RESID 66 (T): -4.655 -0.163 0.540 -1.977 0.972 -1.963 RESID 67 (V): -2.644 ----- -0.571 -3.252 0.603 -0.881 RESID 68 (P): ----- 0.838 0.778 -0.640 2.266 ----- RESID 69 (A): 3.384 0.109 -1.229 -0.060 1.195 0.910 RESID 70 (I): 1.845 -0.214 -1.629 1.813 -0.845 0.278 RESID 71 (F): 2.897 -0.262 0.052 -0.129 -0.777 -0.068 RESID 72 (I): -3.996 0.141 1.399 0.127 0.597 -0.424 RESID 73 (N): 2.861 0.282 -0.546 0.161 0.661 1.203 RESID 74 (G): 1.031 ----- -1.285 -0.398 ----- 0.632 RESID 75 (N): -0.832 0.060 0.194 -1.115 -0.441 -0.057 RESID 76 (F): 0.103 -0.932 0.695 0.685 -0.813 0.461 RESID 77 (I): -0.038 ----- 1.542 -0.241 -4.588 0.095 RESID 78 (G): ----- ----- -1.371 -0.113 ----- ----- RESID 79 (G): -1.813 ----- 0.765 -1.433 ----- 1.175 RESID 80 (C): 0.111 ----- -0.156 0.454 -0.947 -0.212 RESID 81 (S): ----- -0.347 1.002 0.097 ----- ----- RESID 82 (D): 1.062 -0.010 -0.692 0.101 0.904 -1.171 RESID 83 (L): 0.778 -0.239 -0.371 0.182 0.030 -0.231 RESID 84 (E): -1.336 -0.072 0.390 0.359 0.136 0.548 RESID 85 (A): 0.901 0.201 0.686 -0.049 -0.605 -0.403 RESID 86 (L): -0.110 0.127 1.029 0.437 1.302 0.011 RESID 87 (D): 0.358 0.148 0.906 -0.323 1.202 0.322 RESID 88 (K): 2.359 -0.124 0.268 0.782 -0.431 0.567 RESID 89 (E): -1.949 -0.087 -0.270 0.472 0.955 0.110 RESID 90 (G): 0.820 ----- 0.550 0.215 ----- -0.132 RESID 91 (K): -2.120 0.011 1.003 -0.820 2.406 0.325 RESID 92 (L): 1.281 -0.406 0.240 0.665 -1.689 0.032 RESID 93 (D): -2.428 -0.065 0.952 0.153 -0.296 -0.389 RESID 94 (G): 0.392 ----- 0.964 -0.012 ----- 0.373 RESID 95 (L): -0.062 -0.023 0.165 0.416 0.403 0.145 RESID 96 (L): -0.807 0.204 -0.879 -2.820 -0.506 -0.203 DATA CS_STAT_INFO N RMS: 2.603 ppm Count: 85 Average Difference: -0.342 +/- 2.595 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 94 Average Difference: -0.035 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 1.140 ppm Count: 92 Average Difference: -0.191 +/- 1.130 ppm DATA CS_STAT_INFO CA RMS: 1.128 ppm Count: 92 Average Difference: -0.020 +/- 1.134 ppm DATA CS_STAT_INFO CB RMS: 1.335 ppm Count: 82 Average Difference: -0.078 +/- 1.341 ppm DATA CS_STAT_INFO HN RMS: 0.708 ppm Count: 85 Average Difference: -0.123 +/- 0.701 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 5 (S): HA 4.492 4.492 4.765 -0.273 RESID 5 (S): C 176.496 176.496 175.284 1.212 RESID 5 (S): CA 59.422 59.422 56.303 3.119 RESID 5 (S): CB 64.100 64.100 65.953 -1.853 RESID 6 (I): N 120.626 120.626 119.230 1.396 RESID 6 (I): HA 3.811 3.811 3.877 -0.066 RESID 6 (I): C 176.952 176.952 176.758 0.194 RESID 6 (I): CA 64.100 64.100 64.022 0.078 RESID 6 (I): CB 37.410 37.410 37.701 -0.291 RESID 6 (I): H 9.168 9.168 8.536 0.632 RESID 7 (A): N 122.320 122.320 123.137 -0.817 RESID 7 (A): HA 3.894 3.894 3.777 0.117 RESID 7 (A): C 179.837 179.837 179.670 0.167 RESID 7 (A): CA 55.203 55.203 54.900 0.303 RESID 7 (A): CB 18.148 18.148 17.803 0.345 RESID 7 (A): H 7.882 7.882 8.376 -0.494 RESID 8 (S): N 110.329 110.329 113.505 -3.176 RESID 8 (S): HA 4.227 4.227 4.144 0.083 RESID 8 (S): C 177.409 177.409 176.777 0.632 RESID 8 (S): CA 60.156 60.156 61.914 -1.758 RESID 8 (S): CB 62.908 62.908 63.093 -0.185 RESID 8 (S): H 7.647 7.647 8.149 -0.502 RESID 9 (M): N 122.133 122.133 121.336 0.797 RESID 9 (M): HA 4.127 4.127 4.122 0.005 RESID 9 (M): C 180.841 180.841 178.407 2.434 RESID 9 (M): CA 59.147 59.147 58.894 0.253 RESID 9 (M): CB 35.025 35.025 32.433 2.592 RESID 9 (M): H 7.787 7.787 7.679 0.108 RESID 10 (I): N 115.009 115.009 117.606 -2.597 RESID 10 (I): HA 3.762 3.762 3.831 -0.069 RESID 10 (I): C 174.981 174.981 177.182 -2.201 RESID 10 (I): CA 65.293 65.293 62.286 3.007 RESID 10 (I): CB 37.776 37.776 35.961 1.815 RESID 10 (I): H 8.315 8.315 7.628 0.687 RESID 11 (K): N 117.153 117.153 117.975 -0.822 RESID 11 (K): HA 4.509 4.509 4.341 0.168 RESID 11 (K): C 177.774 177.774 177.933 -0.159 RESID 11 (K): CA 55.479 55.479 57.176 -1.697 RESID 11 (K): CB 32.273 32.273 32.205 0.068 RESID 11 (K): H 6.877 6.877 7.558 -0.681 RESID 12 (G): N 106.134 106.134 107.211 -1.077 RESID 12 (G): C 172.553 172.553 174.711 -2.158 RESID 12 (G): CA 46.306 46.306 45.229 1.077 RESID 12 (G): H 7.757 7.757 8.009 -0.252 RESID 13 (N): N 115.402 115.402 116.709 -1.307 RESID 13 (N): HA 4.592 4.592 4.832 -0.240 RESID 13 (N): C 174.068 174.068 174.189 -0.121 RESID 13 (N): CA 50.159 50.159 52.485 -2.326 RESID 13 (N): CB 40.895 40.895 41.583 -0.688 RESID 13 (N): H 7.214 7.214 7.395 -0.181 RESID 14 (K): N 122.033 122.033 121.241 0.792 RESID 14 (K): HA 4.069 4.069 4.256 -0.187 RESID 14 (K): C 176.533 176.533 175.925 0.608 RESID 14 (K): CA 59.973 59.973 58.727 1.246 RESID 14 (K): CB 31.540 31.540 33.451 -1.911 RESID 14 (K): H 8.351 8.351 8.440 -0.089 RESID 15 (V): N 117.450 117.450 117.733 -0.283 RESID 15 (V): HA 5.024 5.024 4.997 0.027 RESID 15 (V): C 174.543 174.543 174.372 0.171 RESID 15 (V): CA 60.340 60.340 60.810 -0.470 RESID 15 (V): CB 32.732 32.732 34.590 -1.858 RESID 15 (V): H 8.021 8.021 7.471 0.550 RESID 16 (V): N 128.604 128.604 127.547 1.057 RESID 16 (V): HA 4.891 4.891 5.115 -0.224 RESID 16 (V): C 173.922 173.922 174.752 -0.830 RESID 16 (V): CA 61.349 61.349 60.249 1.100 RESID 16 (V): CB 35.208 35.208 34.359 0.848 RESID 16 (V): H 8.909 8.909 9.038 -0.129 RESID 17 (V): N 126.814 126.814 125.358 1.456 RESID 17 (V): HA 5.015 5.015 4.960 0.055 RESID 17 (V): C 173.593 173.593 174.255 -0.662 RESID 17 (V): CA 59.881 59.881 60.020 -0.139 RESID 17 (V): CB 35.483 35.483 36.090 -0.607 RESID 17 (V): H 8.359 8.359 8.636 -0.277 RESID 18 (F): N 125.697 125.697 123.816 1.881 RESID 18 (F): HA 5.414 5.414 5.388 0.026 RESID 18 (F): C 175.364 175.364 175.172 0.192 RESID 18 (F): CA 57.129 57.129 56.568 0.561 RESID 18 (F): CB 39.336 39.336 40.985 -1.649 RESID 18 (F): H 9.015 9.015 8.199 0.816 RESID 19 (S): N 120.570 120.570 116.531 4.039 RESID 19 (S): HA 5.215 5.215 5.005 0.210 RESID 19 (S): C 173.539 173.539 173.040 0.499 RESID 19 (S): CA 57.863 57.863 57.072 0.791 RESID 19 (S): CB 69.512 69.512 66.933 2.579 RESID 19 (S): H 9.137 9.137 8.920 0.217 RESID 20 (W): N 122.520 122.520 120.194 2.326 RESID 20 (W): HA 5.945 5.945 5.072 0.873 RESID 20 (W): C 178.030 178.030 176.796 1.234 RESID 20 (W): CA 54.011 54.011 55.868 -1.857 RESID 20 (W): CB 33.190 33.190 31.032 2.158 RESID 20 (W): H 8.520 8.520 8.606 -0.086 RESID 21 (V): N 124.864 124.864 121.225 3.639 RESID 21 (V): C 177.208 177.208 175.931 1.277 RESID 21 (V): CA 65.384 65.384 62.946 2.438 RESID 21 (V): CB 32.273 32.273 33.023 -0.750 RESID 21 (V): H 9.956 9.956 8.528 1.428 RESID 22 (T): HA 4.542 4.542 4.733 -0.191 RESID 22 (T): C 174.269 174.269 174.112 0.157 RESID 22 (T): CA 60.982 60.982 63.567 -2.585 RESID 22 (T): CB 69.237 69.237 69.146 0.091 RESID 23 (C): N 127.689 127.689 126.880 0.809 RESID 23 (C): C 175.054 175.054 174.021 1.033 RESID 23 (C): CA 56.396 56.396 56.065 0.331 RESID 23 (C): CB 32.273 32.273 29.630 2.643 RESID 23 (C): H 7.013 7.013 8.859 -1.846 RESID 24 (P): HA 4.301 4.301 4.194 0.107 RESID 24 (P): C 180.202 180.202 177.491 2.711 RESID 24 (P): CA 64.467 64.467 65.125 -0.658 RESID 24 (P): CB 32.182 32.182 31.667 0.515 RESID 25 (Y): N 126.810 126.810 117.823 8.987 RESID 25 (Y): HA 4.310 4.310 4.553 -0.243 RESID 25 (Y): C 178.632 178.632 178.116 0.516 RESID 25 (Y): CA 61.715 61.715 60.424 1.291 RESID 25 (Y): CB 37.776 37.776 37.437 0.339 RESID 25 (Y): H 9.569 9.569 7.975 1.594 RESID 26 (C): N 127.984 127.984 119.382 8.602 RESID 26 (C): HA 4.019 4.019 4.219 -0.200 RESID 26 (C): C 176.642 176.642 177.206 -0.564 RESID 26 (C): CA 64.559 64.559 63.028 1.531 RESID 26 (C): CB 28.238 28.238 26.667 1.571 RESID 26 (C): H 9.239 9.239 8.599 0.640 RESID 27 (V): N 121.054 121.054 120.458 0.596 RESID 27 (V): HA 3.587 3.587 3.688 -0.101 RESID 27 (V): C 178.614 178.614 177.002 1.612 RESID 27 (V): CA 66.760 66.760 66.430 0.330 RESID 27 (V): CB 32.090 32.090 31.526 0.564 RESID 27 (V): H 8.402 8.402 7.932 0.470 RESID 28 (R): N 119.686 119.686 118.873 0.813 RESID 28 (R): HA 3.961 3.961 3.970 -0.009 RESID 28 (R): C 178.742 178.742 178.353 0.389 RESID 28 (R): CA 59.606 59.606 59.839 -0.233 RESID 28 (R): CB 30.622 30.622 29.838 0.784 RESID 28 (R): H 7.655 7.655 8.234 -0.579 RESID 29 (A): N 122.324 122.324 122.243 0.081 RESID 29 (A): HA 4.011 4.011 4.060 -0.049 RESID 29 (A): C 178.906 178.906 179.502 -0.596 RESID 29 (A): CA 55.112 55.112 55.169 -0.057 RESID 29 (A): CB 18.607 18.607 18.373 0.234 RESID 29 (A): H 8.175 8.175 7.817 0.358 RESID 30 (E): N 117.151 117.151 118.305 -1.154 RESID 30 (E): HA 3.537 3.537 3.986 -0.449 RESID 30 (E): C 178.030 178.030 179.242 -1.212 RESID 30 (E): CA 60.615 60.615 59.479 1.136 RESID 30 (E): CB 29.522 29.522 29.535 -0.013 RESID 30 (E): H 8.689 8.689 8.549 0.140 RESID 31 (K): N 119.597 119.597 120.377 -0.780 RESID 31 (K): HA 4.036 4.036 4.127 -0.091 RESID 31 (K): C 179.746 179.746 178.912 0.834 RESID 31 (K): CA 59.789 59.789 59.285 0.504 RESID 31 (K): CB 32.548 32.548 32.684 -0.136 RESID 31 (K): H 8.359 8.359 7.944 0.415 RESID 32 (L): N 121.147 121.147 121.476 -0.329 RESID 32 (L): HA 4.052 4.052 4.061 -0.009 RESID 32 (L): C 179.198 179.198 178.889 0.309 RESID 32 (L): CA 58.505 58.505 57.892 0.613 RESID 32 (L): CB 42.179 42.179 41.309 0.869 RESID 32 (L): H 7.610 7.610 8.025 -0.415 RESID 33 (L): N 118.120 118.120 117.963 0.157 RESID 33 (L): HA 3.762 3.762 3.745 0.017 RESID 33 (L): C 179.234 179.234 178.779 0.455 RESID 33 (L): CA 58.414 58.414 58.538 -0.124 RESID 33 (L): CB 42.454 42.454 41.588 0.866 RESID 33 (L): H 7.904 7.904 8.709 -0.805 RESID 34 (H): N 117.939 117.939 117.330 0.609 RESID 34 (H): HA 4.633 4.633 4.378 0.255 RESID 34 (H): C 176.879 176.879 177.960 -1.081 RESID 34 (H): CA 59.422 59.422 59.457 -0.035 RESID 34 (H): CB 30.072 30.072 29.961 0.111 RESID 34 (H): H 8.876 8.876 7.714 1.162 RESID 35 (A): N 118.133 118.133 122.502 -4.369 RESID 35 (A): HA 4.285 4.285 4.204 0.081 RESID 35 (A): C 178.395 178.395 178.797 -0.402 RESID 35 (A): CA 53.185 53.185 54.357 -1.172 RESID 35 (A): CB 18.515 18.515 18.918 -0.403 RESID 35 (A): H 7.229 7.229 8.076 -0.847 RESID 36 (R): N 115.692 115.692 115.321 0.371 RESID 36 (R): HA 4.442 4.442 4.560 -0.118 RESID 36 (R): C 175.693 175.693 175.675 0.018 RESID 36 (R): CA 54.745 54.745 54.190 0.555 RESID 36 (R): CB 32.548 32.548 29.685 2.863 RESID 36 (R): H 7.647 7.647 7.971 -0.324 RESID 37 (T): N 114.964 114.964 109.271 5.693 RESID 37 (T): HA 4.651 4.651 3.780 0.871 RESID 37 (T): C 170.636 170.636 173.565 -2.929 RESID 37 (T): CA 60.523 60.523 63.450 -2.927 RESID 37 (T): CB 68.870 68.870 67.178 1.692 RESID 37 (T): H 8.087 8.087 7.835 0.252 RESID 38 (K): N 121.835 121.835 122.433 -0.598 RESID 38 (K): HA 4.667 4.667 4.137 0.530 RESID 38 (K): C 178.139 178.139 175.826 2.313 RESID 38 (K): CA 55.295 55.295 55.803 -0.508 RESID 38 (K): CB 32.732 32.732 32.372 0.360 RESID 38 (K): H 8.299 8.299 7.909 0.390 RESID 39 (D): N 128.517 128.517 125.436 3.081 RESID 39 (D): HA 4.883 4.883 4.404 0.479 RESID 39 (D): C 172.754 172.754 174.880 -2.126 RESID 39 (D): CA 54.103 54.103 54.910 -0.806 RESID 39 (D): CB 40.987 40.987 40.925 0.062 RESID 39 (D): H 8.823 8.823 8.540 0.283 RESID 40 (I): N 116.959 116.959 124.671 -7.712 RESID 40 (I): HA 5.273 5.273 4.603 0.670 RESID 40 (I): C 174.470 174.470 174.552 -0.082 RESID 40 (I): CA 57.038 57.038 59.447 -2.409 RESID 40 (I): CB 41.720 41.720 40.922 0.798 RESID 40 (I): H 7.273 7.273 7.630 -0.357 RESID 41 (T): N 125.545 125.545 124.543 1.002 RESID 41 (T): HA 4.260 4.260 4.659 -0.399 RESID 41 (T): C 171.476 171.476 172.306 -0.830 RESID 41 (T): CA 61.807 61.807 61.376 0.431 RESID 41 (T): CB 72.172 72.172 70.438 1.734 RESID 41 (T): H 8.564 8.564 8.741 -0.177 RESID 42 (V): N 126.913 126.913 127.056 -0.143 RESID 42 (V): HA 4.243 4.243 4.760 -0.517 RESID 42 (V): C 174.086 174.086 174.284 -0.198 RESID 42 (V): CA 60.248 60.248 59.387 0.861 RESID 42 (V): CB 32.824 32.824 33.435 -0.612 RESID 42 (V): H 8.271 8.271 8.397 -0.126 RESID 43 (H): N 127.392 127.392 129.030 -1.638 RESID 43 (H): HA 4.567 4.567 4.737 -0.170 RESID 43 (H): C 174.543 174.543 173.507 1.036 RESID 43 (H): CA 54.103 54.103 54.153 -0.049 RESID 43 (H): CB 31.815 31.815 31.743 0.072 RESID 43 (H): H 8.829 8.829 8.790 0.039 RESID 44 (Y): N 126.221 126.221 127.271 -1.050 RESID 44 (Y): HA 5.206 5.206 4.978 0.228 RESID 44 (Y): C 177.865 177.865 176.364 1.501 RESID 44 (Y): CA 57.313 57.313 55.939 1.374 RESID 44 (Y): CB 35.850 35.850 37.366 -1.516 RESID 44 (Y): H 8.938 8.938 9.007 -0.069 RESID 45 (V): N 120.086 120.086 120.454 -0.368 RESID 45 (V): HA 4.351 4.351 3.909 0.442 RESID 45 (V): C 176.952 176.952 176.444 0.508 RESID 45 (V): CA 63.917 63.917 63.719 0.198 RESID 45 (V): CB 31.264 31.264 31.509 -0.245 RESID 45 (V): H 9.037 9.037 8.440 0.597 RESID 46 (D): N 118.427 118.427 119.466 -1.039 RESID 46 (D): HA 4.409 4.409 4.720 -0.311 RESID 46 (D): C 176.989 176.989 177.024 -0.035 RESID 46 (D): CA 54.745 54.745 54.824 -0.079 RESID 46 (D): CB 36.859 36.859 41.543 -4.684 RESID 46 (D): H 10.711 10.711 8.569 2.142 RESID 47 (K): N 119.396 119.396 118.805 0.591 RESID 47 (K): HA 4.542 4.542 4.186 0.356 RESID 47 (K): C 176.350 176.350 177.055 -0.705 RESID 47 (K): CA 55.020 55.020 57.547 -2.526 RESID 47 (K): CB 32.640 32.640 32.491 0.149 RESID 47 (K): H 7.801 7.801 7.844 -0.043 RESID 48 (M): N 118.957 118.957 120.264 -1.307 RESID 48 (M): C 177.500 177.500 176.829 0.671 RESID 48 (M): CA 54.928 54.928 54.349 0.579 RESID 48 (M): CB 36.492 36.492 32.934 3.558 RESID 48 (M): H 7.331 7.331 8.046 -0.715 RESID 49 (S): HA 4.260 4.260 4.171 0.089 RESID 49 (S): C 176.898 176.898 176.593 0.305 RESID 49 (S): CA 61.899 61.899 61.189 0.710 RESID 50 (E): N 121.350 121.350 121.924 -0.574 RESID 50 (E): HA 4.750 4.750 4.165 0.585 RESID 50 (E): C 176.971 176.971 178.546 -1.575 RESID 50 (E): CA 56.487 56.487 57.503 -1.016 RESID 50 (E): CB 28.238 28.238 29.434 -1.196 RESID 50 (E): H 10.024 10.024 8.780 1.244 RESID 51 (G): N 109.546 109.546 107.721 1.825 RESID 51 (G): C 175.602 175.602 175.803 -0.201 RESID 51 (G): CA 48.875 48.875 47.019 1.856 RESID 51 (G): H 8.124 8.124 8.107 0.017 RESID 52 (E): N 120.614 120.614 121.264 -0.650 RESID 52 (E): HA 4.202 4.202 3.963 0.239 RESID 52 (E): C 180.056 180.056 178.737 1.319 RESID 52 (E): CA 59.422 59.422 59.095 0.327 RESID 52 (E): CB 28.971 28.971 29.420 -0.449 RESID 52 (E): H 8.821 8.821 8.101 0.720 RESID 53 (Q): N 123.591 123.591 119.792 3.799 RESID 53 (Q): HA 4.144 4.144 4.055 0.089 RESID 53 (Q): C 179.600 179.600 178.027 1.573 RESID 53 (Q): CA 59.056 59.056 58.989 0.067 RESID 53 (Q): CB 27.687 27.687 28.743 -1.056 RESID 53 (Q): H 8.117 8.117 8.364 -0.247 RESID 54 (L): N 120.960 120.960 119.565 1.395 RESID 54 (L): HA 4.011 4.011 4.068 -0.057 RESID 54 (L): C 179.417 179.417 179.359 0.058 RESID 54 (L): CA 57.863 57.863 56.800 1.063 RESID 54 (L): CB 40.436 40.436 40.752 -0.316 RESID 54 (L): H 8.249 8.249 7.537 0.712 RESID 55 (R): N 118.038 118.038 119.420 -1.382 RESID 55 (R): HA 3.795 3.795 3.966 -0.171 RESID 55 (R): C 180.439 180.439 179.098 1.341 RESID 55 (R): CA 60.615 60.615 59.922 0.693 RESID 55 (R): CB 29.522 29.522 29.950 -0.428 RESID 55 (R): H 8.402 8.402 8.665 -0.263 RESID 56 (G): N 110.675 110.675 107.304 3.371 RESID 56 (G): C 176.350 176.350 176.158 0.192 RESID 56 (G): CA 47.224 47.224 47.129 0.095 RESID 56 (G): H 8.376 8.376 8.108 0.268 RESID 57 (E): N 124.469 124.469 122.057 2.412 RESID 57 (E): HA 4.077 4.077 4.013 0.064 RESID 57 (E): C 180.184 180.184 179.272 0.912 RESID 57 (E): CA 59.606 59.606 58.972 0.634 RESID 57 (E): CB 29.980 29.980 29.126 0.854 RESID 57 (E): H 8.146 8.146 7.646 0.500 RESID 58 (I): N 121.352 121.352 120.306 1.046 RESID 58 (I): HA 3.687 3.687 3.771 -0.084 RESID 58 (I): C 178.030 178.030 177.780 0.250 RESID 58 (I): CA 65.568 65.568 65.241 0.327 RESID 58 (I): CB 38.327 38.327 37.856 0.471 RESID 58 (I): H 8.201 8.201 7.456 0.745 RESID 59 (Y): N 121.934 121.934 121.313 0.621 RESID 59 (Y): HA 4.135 4.135 4.364 -0.229 RESID 59 (Y): C 178.322 178.322 178.501 -0.179 RESID 59 (Y): CA 61.991 61.991 61.782 0.209 RESID 59 (Y): CB 37.960 37.960 38.750 -0.790 RESID 59 (Y): H 8.256 8.256 8.636 -0.380 RESID 60 (Q): N 119.694 119.694 117.097 2.597 RESID 60 (Q): HA 3.679 3.679 4.027 -0.348 RESID 60 (Q): C 177.336 177.336 177.145 0.191 RESID 60 (Q): CA 58.780 58.780 57.982 0.798 RESID 60 (Q): CB 28.513 28.513 28.253 0.260 RESID 60 (Q): H 8.512 8.512 8.503 0.009 RESID 61 (A): N 117.444 117.444 120.488 -3.044 RESID 61 (A): HA 3.969 3.969 3.987 -0.018 RESID 61 (A): C 179.180 179.180 178.031 1.149 RESID 61 (A): CA 53.736 53.736 53.458 0.278 RESID 61 (A): CB 19.157 19.157 18.952 0.205 RESID 61 (A): H 7.749 7.749 7.343 0.406 RESID 62 (Y): N 113.265 113.265 115.236 -1.971 RESID 62 (Y): HA 4.525 4.525 4.558 -0.033 RESID 62 (Y): C 175.036 175.036 175.429 -0.393 RESID 62 (Y): CA 57.313 57.313 56.521 0.792 RESID 62 (Y): CB 38.969 38.969 39.662 -0.693 RESID 62 (Y): H 7.801 7.801 7.890 -0.089 RESID 63 (K): N 117.584 117.584 116.940 0.644 RESID 63 (K): HA 3.504 3.504 2.938 0.566 RESID 63 (K): C 173.812 173.812 174.000 -0.188 RESID 63 (K): CA 56.671 56.671 56.911 -0.240 RESID 63 (K): CB 28.513 28.513 29.668 -1.155 RESID 63 (K): H 8.098 8.098 7.725 0.373 RESID 64 (H): N 118.618 118.618 115.483 3.135 RESID 64 (H): HA 4.957 4.957 4.639 0.318 RESID 64 (H): C 175.985 175.985 174.362 1.623 RESID 64 (H): CA 55.754 55.754 54.893 0.861 RESID 64 (H): CB 34.933 34.933 33.867 1.066 RESID 64 (H): H 6.524 6.524 7.201 -0.677 RESID 65 (E): N 126.723 126.723 119.370 7.353 RESID 65 (E): HA 4.393 4.393 4.479 -0.086 RESID 65 (E): C 175.346 175.346 176.225 -0.879 RESID 65 (E): CA 56.946 56.946 57.081 -0.136 RESID 65 (E): CB 32.273 32.273 31.105 1.168 RESID 65 (E): H 9.188 9.188 8.745 0.443 RESID 66 (T): N 108.043 108.043 108.405 -0.362 RESID 66 (T): HA 4.393 4.393 4.589 -0.196 RESID 66 (T): C 174.579 174.579 172.937 1.642 RESID 66 (T): CA 59.698 59.698 60.887 -1.189 RESID 66 (T): CB 71.071 71.071 71.892 -0.821 RESID 66 (T): H 6.296 6.296 7.555 -1.259 RESID 67 (V): N 112.473 112.473 117.629 -5.156 RESID 67 (V): C 173.027 173.027 174.210 -1.183 RESID 67 (V): CA 58.047 58.047 62.705 -4.658 RESID 67 (V): CB 32.182 32.182 31.585 0.596 RESID 67 (V): H 7.688 7.688 8.696 -1.008 RESID 68 (P): HA 5.430 5.430 4.472 0.958 RESID 68 (P): C 176.405 176.405 175.168 1.237 RESID 68 (P): CA 61.807 61.807 62.468 -0.661 RESID 68 (P): CB 34.841 34.841 32.436 2.405 RESID 69 (A): N 124.309 124.309 121.625 2.684 RESID 69 (A): HA 4.808 4.808 4.598 0.210 RESID 69 (A): C 175.273 175.273 176.288 -1.015 RESID 69 (A): CA 51.351 51.351 51.329 0.022 RESID 69 (A): CB 21.725 21.725 20.463 1.262 RESID 69 (A): H 8.952 8.952 8.251 0.701 RESID 70 (I): N 124.569 124.569 122.086 2.483 RESID 70 (I): HA 4.550 4.550 4.831 -0.281 RESID 70 (I): C 172.553 172.553 174.033 -1.480 RESID 70 (I): CA 62.082 62.082 60.185 1.897 RESID 70 (I): CB 40.069 40.069 41.017 -0.948 RESID 70 (I): H 8.447 8.447 8.087 0.360 RESID 71 (F): N 127.490 127.490 124.940 2.550 RESID 71 (F): HA 5.223 5.223 5.700 -0.477 RESID 71 (F): C 174.798 174.798 174.773 0.025 RESID 71 (F): CA 56.121 56.121 56.071 0.050 RESID 71 (F): CB 42.087 42.087 43.347 -1.260 RESID 71 (F): H 9.219 9.219 9.190 0.029 RESID 72 (I): N 118.614 118.614 121.841 -3.227 RESID 72 (I): HA 5.107 5.107 5.002 0.105 RESID 72 (I): C 177.518 177.518 176.007 1.511 RESID 72 (I): CA 60.523 60.523 60.499 0.024 RESID 72 (I): CB 40.987 40.987 40.836 0.151 RESID 72 (I): H 8.715 8.715 9.075 -0.360 RESID 73 (N): N 129.431 129.431 126.505 2.926 RESID 73 (N): HA 4.667 4.667 4.410 0.257 RESID 73 (N): C 175.273 175.273 175.849 -0.576 RESID 73 (N): CA 54.561 54.561 54.513 0.048 RESID 73 (N): CB 37.318 37.318 36.883 0.435 RESID 73 (N): H 10.691 10.691 9.229 1.462 RESID 74 (G): N 104.235 104.235 103.467 0.768 RESID 74 (G): C 172.754 172.754 174.042 -1.288 RESID 74 (G): CA 45.022 45.022 45.435 -0.413 RESID 74 (G): H 9.529 9.529 8.900 0.629 RESID 75 (N): N 119.009 119.009 119.631 -0.622 RESID 75 (N): HA 5.098 5.098 5.016 0.082 RESID 75 (N): C 174.269 174.269 174.061 0.208 RESID 75 (N): CA 51.626 51.626 52.897 -1.271 RESID 75 (N): CB 39.978 39.978 40.108 -0.129 RESID 75 (N): H 8.116 8.116 8.121 -0.005 RESID 76 (F): N 124.901 124.901 123.967 0.934 RESID 76 (F): HA 3.654 3.654 4.808 -1.154 RESID 76 (F): C 175.273 175.273 174.715 0.558 RESID 76 (F): CA 57.863 57.863 57.124 0.739 RESID 76 (F): CB 38.877 38.877 40.183 -1.306 RESID 76 (F): H 9.004 9.004 8.691 0.313 RESID 77 (I): N 126.459 126.459 126.815 -0.356 RESID 77 (I): C 174.506 174.506 172.974 1.532 RESID 77 (I): CA 58.505 58.505 58.860 -0.355 RESID 77 (I): CB 37.410 37.410 41.039 -3.629 RESID 77 (I): H 8.161 8.161 8.390 -0.229 RESID 78 (G): C 172.005 172.005 173.420 -1.415 RESID 78 (G): CA 43.555 43.555 43.538 0.016 RESID 79 (G): N 109.745 109.745 111.861 -2.116 RESID 79 (G): C 174.981 174.981 174.163 0.818 RESID 79 (G): CA 43.463 43.463 44.899 -1.436 RESID 79 (G): H 9.114 9.114 7.726 1.388 RESID 80 (C): N 120.764 120.764 121.433 -0.669 RESID 80 (C): C 176.533 176.533 176.660 -0.127 RESID 80 (C): CA 63.825 63.825 62.996 0.829 RESID 80 (C): CB 26.770 26.770 27.666 -0.896 RESID 80 (C): H 8.571 8.571 8.748 -0.177 RESID 81 (S): HA 3.903 3.903 4.200 -0.297 RESID 81 (S): C 177.318 177.318 175.781 1.537 RESID 81 (S): CA 61.440 61.440 61.008 0.432 RESID 82 (D): N 122.226 122.226 121.856 0.370 RESID 82 (D): HA 4.351 4.351 4.349 0.002 RESID 82 (D): C 177.993 177.993 178.217 -0.224 RESID 82 (D): CA 57.129 57.129 57.663 -0.534 RESID 82 (D): CB 41.537 41.537 40.524 1.013 RESID 82 (D): H 7.060 7.060 8.162 -1.102 RESID 83 (L): N 121.542 121.542 120.269 1.273 RESID 83 (L): HA 3.787 3.787 4.017 -0.230 RESID 83 (L): C 177.957 177.957 178.095 -0.138 RESID 83 (L): CA 57.863 57.863 57.923 -0.060 RESID 83 (L): CB 42.087 42.087 41.983 0.104 RESID 83 (L): H 7.793 7.793 7.838 -0.045 RESID 84 (E): N 117.702 117.702 118.923 -1.221 RESID 84 (E): HA 3.820 3.820 3.890 -0.070 RESID 84 (E): C 179.161 179.161 178.734 0.427 RESID 84 (E): CA 59.698 59.698 59.287 0.411 RESID 84 (E): CB 29.522 29.522 29.369 0.152 RESID 84 (E): H 8.432 8.432 7.779 0.653 RESID 85 (A): N 122.903 122.903 122.118 0.785 RESID 85 (A): HA 4.177 4.177 4.063 0.114 RESID 85 (A): C 179.892 179.892 179.593 0.299 RESID 85 (A): CA 55.295 55.295 55.148 0.147 RESID 85 (A): CB 17.781 17.781 18.205 -0.424 RESID 85 (A): H 7.890 7.890 8.210 -0.320 RESID 86 (L): N 118.087 118.087 117.745 0.342 RESID 86 (L): HA 4.019 4.019 3.950 0.069 RESID 86 (L): C 179.764 179.764 178.233 1.531 RESID 86 (L): CA 57.680 57.680 57.305 0.375 RESID 86 (L): CB 42.821 42.821 41.526 1.295 RESID 86 (L): H 7.567 7.567 7.585 -0.018 RESID 87 (D): N 119.239 119.239 119.974 -0.735 RESID 87 (D): HA 4.501 4.501 4.372 0.129 RESID 87 (D): C 179.563 179.563 178.994 0.569 RESID 87 (D): CA 56.854 56.854 57.594 -0.740 RESID 87 (D): CB 41.996 41.996 40.764 1.232 RESID 87 (D): H 7.985 7.985 7.655 0.330 RESID 88 (K): N 121.741 121.741 119.818 1.923 RESID 88 (K): HA 4.036 4.036 4.143 -0.107 RESID 88 (K): C 178.778 178.778 178.503 0.275 RESID 88 (K): CA 59.147 59.147 58.463 0.684 RESID 88 (K): CB 32.182 32.182 32.446 -0.264 RESID 88 (K): H 8.461 8.461 8.198 0.263 RESID 89 (E): N 115.496 115.496 117.312 -1.816 RESID 89 (E): HA 4.310 4.310 4.304 0.006 RESID 89 (E): C 176.806 176.806 176.939 -0.133 RESID 89 (E): CA 56.212 56.212 56.272 -0.060 RESID 89 (E): CB 30.347 30.347 29.971 0.376 RESID 89 (E): H 7.838 7.838 7.764 0.074 RESID 90 (G): N 108.622 108.622 107.303 1.319 RESID 90 (G): C 175.985 175.985 175.064 0.921 RESID 90 (G): CA 46.215 46.215 45.787 0.428 RESID 90 (G): H 7.992 7.992 7.680 0.312 RESID 91 (K): N 117.355 117.355 118.584 -1.229 RESID 91 (K): HA 4.326 4.326 4.468 -0.142 RESID 91 (K): C 177.518 177.518 177.177 0.341 RESID 91 (K): CA 56.487 56.487 56.175 0.312 RESID 91 (K): CB 35.117 35.117 32.929 2.188 RESID 91 (K): H 8.047 8.047 7.897 0.150 RESID 92 (L): N 121.641 121.641 120.819 0.822 RESID 92 (L): HA 3.953 3.953 4.089 -0.136 RESID 92 (L): C 177.518 177.518 177.348 0.170 RESID 92 (L): CA 57.496 57.496 57.216 0.280 RESID 92 (L): CB 41.170 41.170 41.976 -0.806 RESID 92 (L): H 7.582 7.582 7.470 0.112 RESID 93 (D): N 118.032 118.032 119.577 -1.545 RESID 93 (D): HA 4.218 4.218 4.356 -0.138 RESID 93 (D): C 179.344 179.344 178.102 1.242 RESID 93 (D): CA 57.955 57.955 57.348 0.607 RESID 93 (D): CB 39.886 39.886 40.223 -0.337 RESID 93 (D): H 8.194 8.194 8.489 -0.295 RESID 94 (G): N 107.012 107.012 107.221 -0.209 RESID 94 (G): C 176.368 176.368 175.920 0.448 RESID 94 (G): CA 46.398 46.398 46.140 0.258 RESID 94 (G): H 8.271 8.271 8.533 -0.262 RESID 95 (L): N 120.472 120.472 121.123 -0.651 RESID 95 (L): HA 4.252 4.252 4.210 0.042 RESID 95 (L): C 178.285 178.285 177.512 0.773 RESID 95 (L): CA 56.487 56.487 56.121 0.366 RESID 95 (L): CB 42.729 42.729 42.213 0.516 RESID 95 (L): H 7.475 7.475 7.217 0.258 RESID 96 (L): N 116.181 116.181 117.335 -1.154 RESID 96 (L): HA 4.260 4.260 4.301 -0.041 RESID 96 (L): C 176.186 176.186 176.975 -0.789 RESID 96 (L): CA 54.561 54.561 54.088 0.473 RESID 96 (L): CB 42.271 42.271 40.610 1.661 RESID 96 (L): H 7.394 7.394 7.421 -0.027 N HA C CA CB H RESID 6 (I): 1.396 -0.066 0.194 0.078 -0.291 0.632 RESID 7 (A): -0.817 0.117 0.167 0.303 0.345 -0.494 RESID 8 (S): -3.176 0.083 0.632 -1.758 -0.185 -0.502 RESID 9 (M): 0.797 0.005 2.434 0.253 2.592 0.108 RESID 10 (I): -2.597 -0.069 -2.201 3.007 1.815 0.687 RESID 11 (K): -0.822 0.168 -0.159 -1.697 0.068 -0.681 RESID 12 (G): -1.077 ----- -2.158 1.077 ----- -0.252 RESID 13 (N): -1.307 -0.240 -0.121 -2.326 -0.688 -0.181 RESID 14 (K): 0.792 -0.187 0.608 1.246 -1.911 -0.089 RESID 15 (V): -0.283 0.027 0.171 -0.470 -1.858 0.550 RESID 16 (V): 1.057 -0.224 -0.830 1.100 0.848 -0.129 RESID 17 (V): 1.456 0.055 -0.662 -0.139 -0.607 -0.277 RESID 18 (F): 1.881 0.026 0.192 0.561 -1.649 0.816 RESID 19 (S): 4.039 0.210 0.499 0.791 2.579 0.217 RESID 20 (W): 2.326 0.873 1.234 -1.857 2.158 -0.086 RESID 21 (V): 3.639 ----- 1.277 2.438 -0.750 1.428 RESID 22 (T): ----- -0.191 0.157 -2.585 0.091 ----- RESID 23 (C): 0.809 ----- 1.033 0.331 2.643 -1.846 RESID 24 (P): ----- 0.107 2.711 -0.658 0.515 ----- RESID 25 (Y): 8.987 -0.243 0.516 1.291 0.339 1.594 RESID 26 (C): 8.602 -0.200 -0.564 1.531 1.571 0.640 RESID 27 (V): 0.596 -0.101 1.612 0.330 0.564 0.470 RESID 28 (R): 0.813 -0.009 0.389 -0.233 0.784 -0.579 RESID 29 (A): 0.081 -0.049 -0.596 -0.057 0.234 0.358 RESID 30 (E): -1.154 -0.449 -1.212 1.136 -0.013 0.140 RESID 31 (K): -0.780 -0.091 0.834 0.504 -0.136 0.415 RESID 32 (L): -0.329 -0.009 0.309 0.613 0.869 -0.415 RESID 33 (L): 0.157 0.017 0.455 -0.124 0.866 -0.805 RESID 34 (H): 0.609 0.255 -1.081 -0.035 0.111 1.162 RESID 35 (A): -4.369 0.081 -0.402 -1.172 -0.403 -0.847 RESID 36 (R): 0.371 -0.118 0.018 0.555 2.863 -0.324 RESID 37 (T): 5.693 0.871 -2.929 -2.927 1.692 0.252 RESID 38 (K): -0.598 0.530 2.313 -0.508 0.360 0.390 RESID 39 (D): 3.081 0.479 -2.126 -0.806 0.062 0.283 RESID 40 (I): -7.712 0.670 -0.082 -2.409 0.798 -0.357 RESID 41 (T): 1.002 -0.399 -0.830 0.431 1.734 -0.177 RESID 42 (V): -0.143 -0.517 -0.198 0.861 -0.612 -0.126 RESID 43 (H): -1.638 -0.170 1.036 -0.049 0.072 0.039 RESID 44 (Y): -1.050 0.228 1.501 1.374 -1.516 -0.069 RESID 45 (V): -0.368 0.442 0.508 0.198 -0.245 0.597 RESID 46 (D): -1.039 -0.311 -0.035 -0.079 -4.684 2.142 RESID 47 (K): 0.591 0.356 -0.705 -2.526 0.149 -0.043 RESID 48 (M): -1.307 ----- 0.671 0.579 3.558 -0.715 RESID 49 (S): ----- 0.089 0.305 0.710 ----- ----- RESID 50 (E): -0.574 0.585 -1.575 -1.016 -1.196 1.244 RESID 51 (G): 1.825 ----- -0.201 1.856 ----- 0.017 RESID 52 (E): -0.650 0.239 1.319 0.327 -0.449 0.720 RESID 53 (Q): 3.799 0.089 1.573 0.067 -1.056 -0.247 RESID 54 (L): 1.395 -0.057 0.058 1.063 -0.316 0.712 RESID 55 (R): -1.382 -0.171 1.341 0.693 -0.428 -0.263 RESID 56 (G): 3.371 ----- 0.192 0.095 ----- 0.268 RESID 57 (E): 2.412 0.064 0.912 0.634 0.854 0.500 RESID 58 (I): 1.046 -0.084 0.250 0.327 0.471 0.745 RESID 59 (Y): 0.621 -0.229 -0.179 0.209 -0.790 -0.380 RESID 60 (Q): 2.597 -0.348 0.191 0.798 0.260 0.009 RESID 61 (A): -3.044 -0.018 1.149 0.278 0.205 0.406 RESID 62 (Y): -1.971 -0.033 -0.393 0.792 -0.693 -0.089 RESID 63 (K): 0.644 0.566 -0.188 -0.240 -1.155 0.373 RESID 64 (H): 3.135 0.318 1.623 0.861 1.066 -0.677 RESID 65 (E): 7.353 -0.086 -0.879 -0.136 1.168 0.443 RESID 66 (T): -0.362 -0.196 1.642 -1.189 -0.821 -1.259 RESID 67 (V): -5.156 ----- -1.183 -4.658 0.596 -1.008 RESID 68 (P): ----- 0.958 1.237 -0.661 2.405 ----- RESID 69 (A): 2.684 0.210 -1.015 0.022 1.262 0.701 RESID 70 (I): 2.483 -0.281 -1.480 1.897 -0.948 0.360 RESID 71 (F): 2.550 -0.477 0.025 0.050 -1.260 0.029 RESID 72 (I): -3.227 0.105 1.511 0.024 0.151 -0.360 RESID 73 (N): 2.926 0.257 -0.576 0.048 0.435 1.462 RESID 74 (G): 0.768 ----- -1.288 -0.413 ----- 0.629 RESID 75 (N): -0.622 0.082 0.208 -1.271 -0.129 -0.005 RESID 76 (F): 0.934 -1.154 0.558 0.739 -1.306 0.313 RESID 77 (I): -0.356 ----- 1.532 -0.355 -3.629 -0.229 RESID 78 (G): ----- ----- -1.415 0.016 ----- ----- RESID 79 (G): -2.116 ----- 0.818 -1.436 ----- 1.388 RESID 80 (C): -0.669 ----- -0.127 0.829 -0.896 -0.177 RESID 81 (S): ----- -0.297 1.537 0.432 ----- ----- RESID 82 (D): 0.370 0.002 -0.224 -0.534 1.013 -1.102 RESID 83 (L): 1.273 -0.230 -0.138 -0.060 0.104 -0.045 RESID 84 (E): -1.221 -0.070 0.427 0.411 0.152 0.653 RESID 85 (A): 0.785 0.114 0.299 0.147 -0.424 -0.320 RESID 86 (L): 0.342 0.069 1.531 0.375 1.295 -0.018 RESID 87 (D): -0.735 0.129 0.569 -0.740 1.232 0.330 RESID 88 (K): 1.923 -0.107 0.275 0.684 -0.264 0.263 RESID 89 (E): -1.816 0.006 -0.133 -0.060 0.376 0.074 RESID 90 (G): 1.319 ----- 0.921 0.428 ----- 0.312 RESID 91 (K): -1.229 -0.142 0.341 0.312 2.188 0.150 RESID 92 (L): 0.822 -0.136 0.170 0.280 -0.806 0.112 RESID 93 (D): -1.545 -0.138 1.242 0.607 -0.337 -0.295 RESID 94 (G): -0.209 ----- 0.448 0.258 ----- -0.262 RESID 95 (L): -0.651 0.042 0.773 0.366 0.516 0.258 RESID 96 (L): -1.154 -0.041 -0.789 0.473 1.661 -0.027 DATA CS_STAT_INFO N RMS: 2.593 ppm Count: 85 Average Difference: -0.434 +/- 2.571 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 94 Average Difference: -0.048 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 1.066 ppm Count: 92 Average Difference: -0.206 +/- 1.051 ppm DATA CS_STAT_INFO CA RMS: 1.186 ppm Count: 92 Average Difference: -0.061 +/- 1.191 ppm DATA CS_STAT_INFO CB RMS: 1.356 ppm Count: 82 Average Difference: -0.163 +/- 1.354 ppm DATA CS_STAT_INFO HN RMS: 0.653 ppm Count: 85 Average Difference: -0.113 +/- 0.647 ppm