For BMRB entry 18755: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (C): N 123.192 123.192 119.317 3.875 RESID 2 (C): H 8.252 8.252 9.246 -0.994 RESID 3 (N): N 123.749 123.749 119.184 4.565 RESID 3 (N): H 8.128 8.128 8.672 -0.544 RESID 6 (M): N 119.009 119.009 119.384 -0.375 RESID 6 (M): CA 43.265 43.265 54.391 -11.126 RESID 6 (M): CB 27.431 27.431 35.242 -7.811 RESID 6 (M): H 7.099 7.099 8.244 -1.145 RESID 7 (S): N 119.000 119.000 119.589 -0.589 RESID 7 (S): HA 4.337 4.337 4.495 -0.158 RESID 7 (S): C 177.600 177.600 173.976 3.624 RESID 7 (S): CA 57.850 57.850 59.058 -1.208 RESID 7 (S): CB 63.720 63.720 62.241 1.479 RESID 7 (S): H 8.246 8.246 8.506 -0.260 RESID 8 (V): N 126.800 126.800 124.869 1.931 RESID 8 (V): HA 4.290 4.290 4.456 -0.166 RESID 8 (V): C 180.600 180.600 173.703 6.897 RESID 8 (V): CA 55.790 55.790 59.667 -3.877 RESID 8 (V): CB 41.860 41.860 34.702 7.158 RESID 8 (V): H 7.988 7.988 7.867 0.121 RESID 9 (P): HA 4.351 4.351 4.748 -0.397 RESID 9 (P): C 176.757 176.757 176.412 0.345 RESID 10 (T): N 113.463 113.463 111.914 1.549 RESID 10 (T): HA 4.235 4.235 4.362 -0.127 RESID 10 (T): C 174.000 174.000 175.395 -1.395 RESID 10 (T): CA 61.265 61.265 64.208 -2.943 RESID 10 (T): CB 69.466 69.466 69.594 -0.128 RESID 10 (T): H 8.109 8.109 8.131 -0.022 RESID 11 (D): N 122.009 122.009 121.394 0.615 RESID 11 (D): HA 4.423 4.423 4.529 -0.106 RESID 11 (D): C 175.900 175.900 177.206 -1.306 RESID 11 (D): CA 54.245 54.245 54.141 0.104 RESID 11 (D): CB 40.957 40.957 40.103 0.854 RESID 11 (D): H 8.180 8.180 8.257 -0.077 RESID 12 (G): N 108.549 108.549 108.515 0.034 RESID 12 (G): C 171.700 171.700 172.609 -0.909 RESID 12 (G): CA 44.481 44.481 45.119 -0.638 RESID 12 (G): H 7.409 7.409 8.019 -0.610 RESID 13 (A): N 119.600 119.600 122.588 -2.988 RESID 13 (A): HA 4.302 4.302 3.439 0.863 RESID 13 (A): C 176.400 176.400 174.329 2.071 RESID 13 (A): CA 51.676 51.676 50.683 0.993 RESID 13 (A): CB 20.646 20.646 20.546 0.100 RESID 13 (A): H 7.288 7.288 6.453 0.835 RESID 14 (V): N 118.098 118.098 118.460 -0.362 RESID 14 (V): HA 4.548 4.548 4.423 0.125 RESID 14 (V): C 174.300 174.300 175.354 -1.054 RESID 14 (V): CA 60.637 60.637 60.717 -0.080 RESID 14 (V): CB 34.173 34.173 33.658 0.515 RESID 14 (V): H 8.091 8.091 8.706 -0.615 RESID 15 (T): N 116.900 116.900 117.724 -0.824 RESID 15 (T): HA 4.750 4.750 4.622 0.128 RESID 15 (T): C 173.364 173.364 173.029 0.335 RESID 15 (T): CA 60.011 60.011 61.840 -1.829 RESID 15 (T): CB 71.125 71.125 71.438 -0.313 RESID 15 (T): H 8.303 8.303 8.415 -0.112 RESID 16 (T): N 116.004 116.004 117.761 -1.757 RESID 16 (T): HA 4.678 4.678 4.291 0.387 RESID 16 (T): C 173.665 173.665 173.603 0.062 RESID 16 (T): CA 57.028 57.028 60.620 -3.592 RESID 16 (T): CB 67.263 67.263 71.764 -4.501 RESID 16 (T): H 8.352 8.352 8.160 0.192 RESID 17 (S): N 121.926 121.926 115.292 6.634 RESID 17 (S): HA 4.440 4.440 4.694 -0.254 RESID 17 (S): CA 58.639 58.639 59.267 -0.628 RESID 17 (S): CB 63.087 63.087 64.622 -1.535 RESID 17 (S): H 8.566 8.566 8.789 -0.223 RESID 18 (Q): N 121.238 121.238 119.790 1.448 RESID 18 (Q): HA 3.948 3.948 4.384 -0.436 RESID 18 (Q): C 174.237 174.237 174.591 -0.354 RESID 18 (Q): CA 57.485 57.485 57.350 0.135 RESID 18 (Q): CB 29.687 29.687 30.175 -0.489 RESID 18 (Q): H 9.115 9.115 8.608 0.507 RESID 19 (I): N 117.894 117.894 113.773 4.121 RESID 19 (I): HA 4.330 4.330 4.270 0.060 RESID 19 (I): C 173.200 173.200 172.751 0.449 RESID 19 (I): CA 54.716 54.716 58.754 -4.038 RESID 19 (I): CB 40.058 40.058 38.394 1.664 RESID 19 (I): H 6.487 6.487 8.139 -1.652 RESID 21 (A): N 128.900 128.900 121.233 7.667 RESID 21 (A): HA 3.890 3.890 3.960 -0.070 RESID 21 (A): C 180.600 180.600 179.568 1.032 RESID 21 (A): CA 55.908 55.908 55.527 0.381 RESID 21 (A): CB 17.767 17.767 18.426 -0.659 RESID 21 (A): H 8.867 8.867 8.070 0.797 RESID 22 (S): N 111.315 111.315 111.987 -0.672 RESID 22 (S): HA 3.787 3.787 4.096 -0.309 RESID 22 (S): C 178.400 178.400 175.832 2.568 RESID 22 (S): CA 61.138 61.138 61.138 0.000 RESID 22 (S): CB 60.854 60.854 62.660 -1.806 RESID 22 (S): H 8.752 8.752 8.231 0.521 RESID 23 (E): N 122.700 122.700 118.820 3.880 RESID 23 (E): HA 4.008 4.008 4.384 -0.376 RESID 23 (E): C 179.100 179.100 177.105 1.995 RESID 23 (E): CA 58.515 58.515 57.070 1.445 RESID 23 (E): CB 29.358 29.358 30.222 -0.864 RESID 23 (E): H 6.949 6.949 7.592 -0.643 RESID 24 (Q): N 118.007 118.007 115.919 2.088 RESID 24 (Q): HA 4.473 4.473 4.445 0.028 RESID 24 (Q): C 175.200 175.200 176.059 -0.859 RESID 24 (Q): CA 57.851 57.851 54.070 3.781 RESID 24 (Q): CB 29.025 29.025 29.167 -0.142 RESID 24 (Q): H 7.419 7.419 7.879 -0.460 RESID 25 (E): N 114.406 114.406 122.925 -8.519 RESID 25 (E): HA 4.296 4.296 4.334 -0.038 RESID 25 (E): C 175.500 175.500 175.276 0.224 RESID 25 (E): CA 54.850 54.850 55.568 -0.718 RESID 25 (E): CB 29.660 29.660 28.305 1.355 RESID 25 (E): H 7.148 7.148 8.327 -1.179 RESID 26 (T): N 116.297 116.297 117.597 -1.300 RESID 26 (T): HA 3.808 3.808 4.590 -0.782 RESID 26 (T): C 172.700 172.700 172.953 -0.253 RESID 26 (T): CA 64.750 64.750 61.770 2.981 RESID 26 (T): CB 69.899 69.899 70.810 -0.911 RESID 26 (T): H 7.178 7.178 8.347 -1.169 RESID 27 (L): N 128.394 128.394 129.957 -1.563 RESID 27 (L): HA 4.774 4.774 4.350 0.424 RESID 27 (L): C 176.600 176.600 174.762 1.838 RESID 27 (L): CA 54.566 54.566 55.642 -1.076 RESID 27 (L): CB 42.977 42.977 43.368 -0.391 RESID 27 (L): H 8.381 8.381 8.810 -0.429 RESID 28 (V): N 117.407 117.407 122.814 -5.407 RESID 28 (V): HA 5.108 5.108 5.377 -0.269 RESID 28 (V): C 173.600 173.600 174.534 -0.934 RESID 28 (V): CA 58.968 58.968 58.453 0.515 RESID 28 (V): CB 36.828 36.828 35.062 1.766 RESID 28 (V): H 9.682 9.682 8.857 0.825 RESID 29 (R): N 121.300 121.300 126.961 -5.661 RESID 29 (R): HA 5.236 5.236 4.743 0.493 RESID 29 (R): C 174.700 174.700 174.140 0.560 RESID 29 (R): CA 52.103 52.103 53.018 -0.915 RESID 29 (R): CB 32.119 32.119 31.053 1.066 RESID 29 (R): H 9.164 9.164 7.915 1.249 RESID 33 (L): N 118.497 118.497 121.051 -2.554 RESID 33 (L): HA 4.063 4.063 4.218 -0.155 RESID 33 (L): C 178.140 178.140 178.249 -0.109 RESID 33 (L): CA 57.855 57.855 57.254 0.601 RESID 33 (L): CB 41.146 41.146 41.826 -0.680 RESID 33 (L): H 8.807 8.807 8.430 0.377 RESID 34 (L): N 118.106 118.106 120.926 -2.820 RESID 34 (L): HA 3.927 3.927 3.911 0.016 RESID 34 (L): C 177.700 177.700 178.583 -0.883 RESID 34 (L): CA 56.526 56.526 57.974 -1.448 RESID 34 (L): CB 40.401 40.401 41.211 -0.810 RESID 34 (L): H 7.298 7.298 7.622 -0.324 RESID 35 (L): N 119.900 119.900 113.005 6.895 RESID 35 (L): HA 3.682 3.682 4.114 -0.432 RESID 35 (L): C 177.500 177.500 178.403 -0.903 RESID 35 (L): CA 57.820 57.820 56.718 1.102 RESID 35 (L): CB 41.257 41.257 40.146 1.111 RESID 35 (L): H 8.521 8.521 8.244 0.277 RESID 36 (K): N 118.000 118.000 119.901 -1.901 RESID 36 (K): HA 3.727 3.727 4.083 -0.356 RESID 36 (K): C 179.100 179.100 178.874 0.226 RESID 36 (K): CA 59.338 59.338 59.073 0.265 RESID 36 (K): CB 31.912 31.912 32.764 -0.852 RESID 36 (K): H 7.824 7.824 8.282 -0.458 RESID 37 (L): N 120.701 120.701 120.348 0.353 RESID 37 (L): HA 3.668 3.668 3.919 -0.251 RESID 37 (L): C 180.200 180.200 178.597 1.603 RESID 37 (L): CA 59.088 59.088 58.046 1.042 RESID 37 (L): CB 40.927 40.927 41.904 -0.977 RESID 37 (L): H 7.230 7.230 7.458 -0.228 RESID 38 (L): N 120.600 120.600 115.836 4.764 RESID 38 (L): HA 3.460 3.460 3.767 -0.307 RESID 38 (L): C 178.900 178.900 178.562 0.338 RESID 38 (L): CA 57.802 57.802 57.979 -0.177 RESID 38 (L): CB 39.284 39.284 40.577 -1.293 RESID 38 (L): H 8.124 8.124 7.524 0.600 RESID 39 (K): N 118.000 118.000 118.690 -0.690 RESID 39 (K): HA 4.163 4.163 4.052 0.111 RESID 39 (K): C 180.108 180.108 177.668 2.440 RESID 39 (K): CA 59.005 59.005 58.743 0.262 RESID 39 (K): CB 29.722 29.722 32.238 -2.516 RESID 39 (K): H 8.678 8.678 7.691 0.987 RESID 40 (S): N 116.993 116.993 113.417 3.576 RESID 40 (S): HA 4.269 4.269 4.349 -0.080 RESID 40 (S): C 175.000 175.000 175.880 -0.880 RESID 40 (S): CA 61.287 61.287 60.516 0.771 RESID 40 (S): CB 62.907 62.907 63.619 -0.712 RESID 40 (S): H 7.763 7.763 7.837 -0.074 RESID 41 (V): N 112.903 112.903 117.727 -4.824 RESID 41 (V): HA 4.667 4.667 4.377 0.290 RESID 41 (V): C 175.300 175.300 176.990 -1.690 RESID 41 (V): CA 60.235 60.235 63.012 -2.777 RESID 41 (V): CB 30.615 30.615 32.605 -1.990 RESID 41 (V): H 7.143 7.143 7.509 -0.366 RESID 42 (G): N 105.906 105.906 106.256 -0.350 RESID 42 (G): C 174.300 174.300 173.607 0.693 RESID 42 (G): CA 45.132 45.132 44.861 0.271 RESID 42 (G): H 7.354 7.354 7.574 -0.220 RESID 43 (A): N 125.097 125.097 125.121 -0.024 RESID 43 (A): HA 3.901 3.901 3.633 0.268 RESID 43 (A): C 177.900 177.900 177.060 0.840 RESID 43 (A): CA 53.000 53.000 52.097 0.903 RESID 43 (A): CB 18.064 18.064 17.276 0.788 RESID 43 (A): H 7.246 7.246 7.926 -0.680 RESID 44 (Q): N 118.000 118.000 123.057 -5.057 RESID 44 (Q): H 8.676 8.676 8.261 0.415 RESID 45 (K): N 117.985 117.985 120.083 -2.098 RESID 45 (K): H 7.247 7.247 7.539 -0.292 RESID 46 (D): HA 4.461 4.461 4.330 0.131 RESID 46 (D): CA 55.323 55.323 55.676 -0.353 RESID 47 (T): N 111.306 111.306 109.558 1.748 RESID 47 (T): HA 4.921 4.921 4.379 0.542 RESID 47 (T): C 171.900 171.900 172.518 -0.618 RESID 47 (T): CA 60.259 60.259 60.785 -0.526 RESID 47 (T): CB 71.478 71.478 70.657 0.821 RESID 47 (T): H 6.869 6.869 7.285 -0.416 RESID 48 (Y): N 119.895 119.895 121.105 -1.210 RESID 48 (Y): HA 4.722 4.722 5.012 -0.290 RESID 48 (Y): C 175.700 175.700 176.142 -0.442 RESID 48 (Y): CA 56.966 56.966 55.781 1.185 RESID 48 (Y): CB 45.567 45.567 41.530 4.037 RESID 48 (Y): H 8.614 8.614 8.530 0.084 RESID 49 (T): N 110.720 110.720 114.714 -3.994 RESID 49 (T): HA 5.318 5.318 4.789 0.529 RESID 49 (T): C 178.400 178.400 176.128 2.272 RESID 49 (T): CA 61.019 61.019 60.467 0.552 RESID 49 (T): CB 71.104 71.104 70.636 0.468 RESID 49 (T): H 8.761 8.761 8.870 -0.110 RESID 50 (M): N 121.906 121.906 122.907 -1.001 RESID 50 (M): HA 4.196 4.196 4.217 -0.021 RESID 50 (M): C 178.300 178.300 177.479 0.821 RESID 50 (M): CA 57.557 57.557 57.228 0.329 RESID 50 (M): CB 30.037 30.037 31.886 -1.849 RESID 50 (M): H 7.901 7.901 9.068 -1.167 RESID 51 (K): N 115.600 115.600 118.536 -2.936 RESID 51 (K): HA 4.285 4.285 4.196 0.089 RESID 51 (K): C 179.100 179.100 179.178 -0.078 RESID 51 (K): CA 59.322 59.322 59.412 -0.090 RESID 51 (K): CB 32.140 32.140 32.123 0.017 RESID 51 (K): H 8.413 8.413 7.628 0.785 RESID 52 (E): N 120.906 120.906 120.163 0.743 RESID 52 (E): HA 4.403 4.403 3.810 0.593 RESID 52 (E): C 178.200 178.200 178.326 -0.126 RESID 52 (E): CA 58.778 58.778 58.893 -0.115 RESID 52 (E): CB 31.790 31.790 29.538 2.252 RESID 52 (E): H 7.646 7.646 7.994 -0.348 RESID 53 (V): N 120.300 120.300 119.888 0.412 RESID 53 (V): HA 3.181 3.181 3.688 -0.507 RESID 53 (V): C 177.500 177.500 177.959 -0.459 RESID 53 (V): CA 67.425 67.425 66.742 0.683 RESID 53 (V): CB 30.360 30.360 31.017 -0.657 RESID 53 (V): H 7.972 7.972 8.338 -0.366 RESID 54 (L): N 120.594 120.594 117.489 3.105 RESID 54 (L): HA 3.684 3.684 4.017 -0.333 RESID 54 (L): C 178.900 178.900 179.754 -0.854 RESID 54 (L): CA 55.110 55.110 56.962 -1.852 RESID 54 (L): CB 39.237 39.237 39.620 -0.383 RESID 54 (L): H 8.063 8.063 7.615 0.448 RESID 55 (F): N 120.300 120.300 120.859 -0.559 RESID 55 (F): HA 3.951 3.951 4.079 -0.128 RESID 55 (F): C 177.900 177.900 177.122 0.778 RESID 55 (F): CA 61.017 61.017 62.047 -1.030 RESID 55 (F): CB 38.083 38.083 38.740 -0.657 RESID 55 (F): H 7.339 7.339 7.431 -0.092 RESID 56 (Y): N 119.500 119.500 117.033 2.467 RESID 56 (Y): HA 3.740 3.740 4.007 -0.267 RESID 56 (Y): C 178.200 178.200 178.347 -0.147 RESID 56 (Y): CA 62.737 62.737 60.680 2.057 RESID 56 (Y): CB 38.869 38.869 37.377 1.492 RESID 56 (Y): H 8.074 8.074 7.087 0.988 RESID 57 (L): N 119.895 119.895 119.603 0.292 RESID 57 (L): HA 3.858 3.858 3.940 -0.082 RESID 57 (L): C 178.800 178.800 179.684 -0.884 RESID 57 (L): CA 57.567 57.567 57.920 -0.353 RESID 57 (L): CB 42.158 42.158 41.258 0.900 RESID 57 (L): H 8.628 8.628 8.316 0.312 RESID 58 (G): N 107.015 107.015 106.513 0.502 RESID 58 (G): C 175.028 175.028 175.813 -0.785 RESID 58 (G): CA 47.103 47.103 46.794 0.309 RESID 58 (G): H 8.245 8.245 8.159 0.086 RESID 59 (Q): N 119.400 119.400 121.345 -1.945 RESID 59 (Q): HA 3.793 3.793 3.904 -0.111 RESID 59 (Q): C 178.900 178.900 177.178 1.722 RESID 59 (Q): CA 58.023 58.023 58.233 -0.210 RESID 59 (Q): CB 28.883 28.883 28.616 0.267 RESID 59 (Q): H 7.400 7.400 8.341 -0.941 RESID 60 (Y): N 123.589 123.589 121.644 1.945 RESID 60 (Y): HA 3.687 3.687 4.129 -0.442 RESID 60 (Y): C 175.700 175.700 177.491 -1.791 RESID 60 (Y): CA 62.621 62.621 61.657 0.964 RESID 60 (Y): CB 38.069 38.069 38.211 -0.142 RESID 60 (Y): H 8.521 8.521 8.175 0.346 RESID 61 (I): N 118.996 118.996 118.648 0.348 RESID 61 (I): HA 3.125 3.125 3.326 -0.201 RESID 61 (I): C 177.600 177.600 177.514 0.086 RESID 61 (I): CA 65.908 65.908 65.555 0.353 RESID 61 (I): CB 38.093 38.093 37.577 0.516 RESID 61 (I): H 8.240 8.240 7.554 0.686 RESID 62 (M): N 115.500 115.500 118.138 -2.638 RESID 62 (M): HA 4.333 4.333 3.912 0.421 RESID 62 (M): C 180.000 180.000 177.743 2.257 RESID 62 (M): CA 57.270 57.270 58.880 -1.610 RESID 62 (M): CB 30.961 30.961 32.692 -1.731 RESID 62 (M): H 7.750 7.750 7.270 0.480 RESID 63 (T): N 117.070 117.070 112.315 4.755 RESID 63 (T): HA 3.865 3.865 4.131 -0.266 RESID 63 (T): C 176.200 176.200 176.173 0.027 RESID 63 (T): CA 65.992 65.992 64.829 1.163 RESID 63 (T): CB 68.857 68.857 69.252 -0.395 RESID 63 (T): H 8.423 8.423 7.857 0.566 RESID 64 (K): N 118.512 118.512 119.121 -0.609 RESID 64 (K): HA 3.954 3.954 4.203 -0.249 RESID 64 (K): C 174.500 174.500 176.023 -1.523 RESID 64 (K): CA 55.027 55.027 55.271 -0.244 RESID 64 (K): CB 30.673 30.673 32.470 -1.797 RESID 64 (K): H 7.678 7.678 7.774 -0.096 RESID 65 (R): N 115.400 115.400 115.961 -0.561 RESID 65 (R): HA 3.764 3.764 3.983 -0.219 RESID 65 (R): C 175.900 175.900 176.480 -0.580 RESID 65 (R): CA 56.475 56.475 56.589 -0.114 RESID 65 (R): CB 25.911 25.911 27.069 -1.158 RESID 65 (R): H 7.467 7.467 7.622 -0.155 RESID 66 (L): N 115.591 115.591 116.746 -1.155 RESID 66 (L): HA 4.335 4.335 4.120 0.215 RESID 66 (L): C 175.400 175.400 176.506 -1.106 RESID 66 (L): CA 54.526 54.526 55.303 -0.777 RESID 66 (L): CB 41.682 41.682 41.471 0.211 RESID 66 (L): H 7.612 7.612 7.373 0.239 RESID 67 (Y): N 116.298 116.298 114.571 1.727 RESID 67 (Y): HA 4.751 4.751 4.196 0.555 RESID 67 (Y): C 173.576 173.576 175.144 -1.568 RESID 67 (Y): CA 55.334 55.334 54.569 0.764 RESID 67 (Y): CB 40.410 40.410 37.734 2.676 RESID 67 (Y): H 7.127 7.127 7.389 -0.262 RESID 68 (D): N 124.792 124.792 123.808 0.984 RESID 68 (D): C 175.741 175.741 174.881 0.860 RESID 68 (D): CA 53.209 53.209 53.709 -0.500 RESID 68 (D): CB 42.503 42.503 41.830 0.673 RESID 68 (D): H 8.205 8.205 8.130 0.075 RESID 69 (E): N 123.507 123.507 118.439 5.068 RESID 69 (E): HA 3.797 3.797 4.636 -0.839 RESID 69 (E): C 176.859 176.859 176.695 0.164 RESID 69 (E): CA 57.980 57.980 54.804 3.176 RESID 69 (E): CB 29.260 29.260 28.535 0.725 RESID 69 (E): H 8.440 8.440 8.057 0.383 RESID 70 (K): N 117.904 117.904 121.567 -3.663 RESID 70 (K): HA 4.325 4.325 3.815 0.510 RESID 70 (K): C 177.016 177.016 177.772 -0.756 RESID 70 (K): CA 57.040 57.040 58.538 -1.498 RESID 70 (K): CB 32.090 32.090 31.625 0.465 RESID 70 (K): H 8.208 8.208 8.591 -0.383 RESID 71 (Q): N 118.762 118.762 119.438 -0.676 RESID 71 (Q): HA 4.325 4.325 4.173 0.152 RESID 71 (Q): C 175.300 175.300 176.571 -1.271 RESID 71 (Q): CA 54.920 54.920 57.633 -2.713 RESID 71 (Q): CB 28.850 28.850 28.955 -0.105 RESID 71 (Q): H 7.934 7.934 8.028 -0.094 RESID 72 (Q): N 118.200 118.200 116.290 1.910 RESID 72 (Q): HA 4.035 4.035 4.253 -0.218 RESID 72 (Q): C 175.022 175.022 176.183 -1.161 RESID 72 (Q): CA 57.210 57.210 55.231 1.979 RESID 72 (Q): CB 27.880 27.880 30.202 -2.322 RESID 72 (Q): H 8.051 8.051 7.919 0.132 RESID 74 (I): N 120.607 120.607 121.452 -0.845 RESID 74 (I): HA 4.313 4.313 3.684 0.629 RESID 74 (I): C 174.400 174.400 175.084 -0.684 RESID 74 (I): CA 58.521 58.521 63.342 -4.821 RESID 74 (I): CB 38.242 38.242 39.095 -0.853 RESID 75 (V): N 126.197 126.197 120.015 6.182 RESID 75 (V): HA 3.760 3.760 4.186 -0.426 RESID 75 (V): C 174.100 174.100 173.912 0.188 RESID 75 (V): CA 60.538 60.538 59.526 1.012 RESID 75 (V): CB 31.759 31.759 34.716 -2.957 RESID 75 (V): H 8.274 8.274 7.516 0.758 RESID 76 (Y): N 126.301 126.301 123.949 2.352 RESID 76 (Y): HA 4.569 4.569 5.570 -1.001 RESID 76 (Y): C 175.000 175.000 175.889 -0.889 RESID 76 (Y): CA 57.648 57.648 55.017 2.631 RESID 76 (Y): CB 38.188 38.188 40.617 -2.429 RESID 76 (Y): H 8.110 8.110 7.863 0.247 RESID 77 (C): N 117.781 117.781 120.571 -2.790 RESID 77 (C): HA 4.782 4.782 4.848 -0.066 RESID 77 (C): C 173.429 173.429 174.221 -0.792 RESID 77 (C): CA 55.361 55.361 57.752 -2.391 RESID 77 (C): CB 29.255 29.255 28.715 0.540 RESID 77 (C): H 8.295 8.295 8.359 -0.064 RESID 78 (S): N 116.896 116.896 120.849 -3.953 RESID 78 (S): HA 4.182 4.182 4.703 -0.521 RESID 78 (S): CA 60.064 60.064 58.660 1.405 RESID 78 (S): CB 63.122 63.122 64.299 -1.177 RESID 78 (S): H 7.585 7.585 8.617 -1.032 RESID 79 (N): N 118.100 118.100 120.761 -2.661 RESID 79 (N): HA 4.631 4.631 4.922 -0.291 RESID 79 (N): C 172.700 172.700 173.592 -0.892 RESID 79 (N): CA 52.850 52.850 53.087 -0.237 RESID 79 (N): CB 37.796 37.796 39.248 -1.452 RESID 79 (N): H 8.609 8.609 8.396 0.213 RESID 80 (D): N 118.603 118.603 119.212 -0.609 RESID 80 (D): HA 4.774 4.774 5.029 -0.255 RESID 80 (D): C 174.900 174.900 177.048 -2.148 RESID 80 (D): CA 52.802 52.802 53.252 -0.450 RESID 80 (D): CB 47.221 47.221 44.354 2.867 RESID 80 (D): H 7.549 7.549 8.010 -0.461 RESID 81 (L): N 129.094 129.094 120.296 8.798 RESID 81 (L): HA 4.109 4.109 4.429 -0.320 RESID 81 (L): C 177.800 177.800 177.636 0.164 RESID 81 (L): CA 57.666 57.666 57.253 0.413 RESID 81 (L): CB 42.026 42.026 41.593 0.433 RESID 81 (L): H 8.411 8.411 9.072 -0.661 RESID 82 (L): N 118.601 118.601 121.310 -2.709 RESID 82 (L): HA 3.464 3.464 4.206 -0.742 RESID 82 (L): C 178.100 178.100 177.912 0.188 RESID 82 (L): CA 57.811 57.811 55.858 1.953 RESID 82 (L): CB 42.416 42.416 41.143 1.273 RESID 82 (L): H 9.777 9.777 8.208 1.569 RESID 83 (G): N 105.800 105.800 105.567 0.233 RESID 83 (G): C 176.900 176.900 175.223 1.677 RESID 83 (G): CA 47.554 47.554 46.414 1.140 RESID 83 (G): H 7.592 7.592 7.736 -0.144 RESID 84 (D): N 123.089 123.089 121.563 1.526 RESID 84 (D): HA 4.282 4.282 4.454 -0.172 RESID 84 (D): C 178.600 178.600 177.325 1.275 RESID 84 (D): CA 56.580 56.580 56.804 -0.224 RESID 84 (D): CB 39.895 39.895 40.575 -0.680 RESID 84 (D): H 7.366 7.366 8.238 -0.872 RESID 85 (L): N 118.800 118.800 118.666 0.134 RESID 85 (L): HA 3.987 3.987 3.925 0.062 RESID 85 (L): C 178.900 178.900 178.698 0.202 RESID 85 (L): CA 56.984 56.984 57.080 -0.096 RESID 85 (L): CB 41.221 41.221 41.722 -0.501 RESID 85 (L): H 7.981 7.981 7.257 0.724 RESID 86 (F): N 117.812 117.812 115.785 2.027 RESID 86 (F): HA 4.402 4.402 4.298 0.104 RESID 86 (F): C 176.400 176.400 177.354 -0.954 RESID 86 (F): CA 55.833 55.833 59.606 -3.773 RESID 86 (F): CB 37.328 37.328 39.306 -1.978 RESID 86 (F): H 8.531 8.531 7.447 1.084 RESID 87 (G): N 107.899 107.899 107.394 0.505 RESID 87 (G): C 173.800 173.800 173.997 -0.197 RESID 87 (G): CA 45.887 45.887 45.712 0.175 RESID 87 (G): H 8.150 8.150 7.998 0.152 RESID 88 (V): N 108.596 108.596 114.639 -6.043 RESID 88 (V): HA 4.897 4.897 4.788 0.109 RESID 88 (V): C 174.100 174.100 174.399 -0.299 RESID 88 (V): CA 56.703 56.703 57.903 -1.200 RESID 88 (V): CB 34.799 34.799 33.155 1.644 RESID 88 (V): H 7.073 7.073 7.610 -0.537 RESID 89 (P): HA 4.342 4.342 4.522 -0.180 RESID 89 (P): CA 62.880 62.880 64.280 -1.400 RESID 89 (P): CB 31.620 31.620 32.420 -0.800 RESID 90 (S): N 110.799 110.799 113.426 -2.627 RESID 90 (S): HA 5.362 5.362 5.218 0.144 RESID 90 (S): C 172.300 172.300 173.474 -1.174 RESID 90 (S): CA 56.470 56.470 56.507 -0.036 RESID 90 (S): CB 64.481 64.481 65.586 -1.105 RESID 90 (S): H 7.115 7.115 7.677 -0.562 RESID 91 (F): N 112.909 112.909 122.386 -9.477 RESID 91 (F): HA 4.761 4.761 4.803 -0.042 RESID 91 (F): C 171.600 171.600 174.734 -3.134 RESID 91 (F): CA 56.549 56.549 55.241 1.308 RESID 91 (F): CB 39.765 39.765 39.315 0.450 RESID 91 (F): H 8.008 8.008 8.026 -0.018 RESID 92 (S): N 113.293 113.293 120.646 -7.353 RESID 92 (S): HA 5.184 5.184 4.368 0.816 RESID 92 (S): C 177.900 177.900 175.128 2.772 RESID 92 (S): CA 55.256 55.256 58.133 -2.877 RESID 92 (S): CB 63.592 63.592 62.442 1.150 RESID 92 (S): H 8.708 8.708 8.883 -0.175 RESID 93 (V): N 121.309 121.309 127.458 -6.149 RESID 93 (V): HA 4.306 4.306 3.732 0.574 RESID 93 (V): C 173.760 173.760 175.077 -1.317 RESID 93 (V): CA 63.973 63.973 65.071 -1.098 RESID 93 (V): CB 31.402 31.402 32.318 -0.916 RESID 93 (V): H 8.879 8.879 8.008 0.871 RESID 94 (K): N 113.118 113.118 113.093 0.025 RESID 94 (K): HA 4.380 4.380 4.143 0.237 RESID 94 (K): C 177.300 177.300 176.256 1.044 RESID 94 (K): CA 55.036 55.036 56.721 -1.685 RESID 94 (K): CB 32.231 32.231 32.284 -0.053 RESID 94 (K): H 7.836 7.836 7.788 0.048 RESID 95 (E): N 119.700 119.700 120.581 -0.881 RESID 95 (E): HA 4.485 4.485 4.476 0.009 RESID 95 (E): C 176.100 176.100 176.477 -0.377 RESID 95 (E): CA 54.586 54.586 54.724 -0.138 RESID 95 (E): CB 27.942 27.942 27.902 0.040 RESID 95 (E): H 6.901 6.901 7.738 -0.837 RESID 96 (H): N 121.512 121.512 120.754 0.758 RESID 96 (H): HA 4.357 4.357 4.154 0.203 RESID 96 (H): C 177.300 177.300 177.113 0.187 RESID 96 (H): CA 58.495 58.495 61.469 -2.974 RESID 96 (H): CB 30.965 30.965 29.802 1.163 RESID 96 (H): H 7.568 7.568 6.739 0.829 RESID 97 (R): N 120.300 120.300 119.068 1.232 RESID 97 (R): HA 3.888 3.888 4.001 -0.113 RESID 97 (R): C 177.800 177.800 177.633 0.167 RESID 97 (R): CA 57.432 57.432 59.542 -2.110 RESID 97 (R): CB 25.850 25.850 29.870 -4.020 RESID 98 (K): N 120.600 120.600 119.395 1.205 RESID 98 (K): C 178.500 178.500 179.368 -0.868 RESID 98 (K): CA 60.070 60.070 59.506 0.564 RESID 98 (K): CB 31.820 31.820 32.720 -0.900 RESID 98 (K): H 7.741 7.741 8.009 -0.268 RESID 99 (I): N 119.394 119.394 118.487 0.907 RESID 99 (I): HA 3.017 3.017 4.114 -1.097 RESID 99 (I): C 177.000 177.000 178.320 -1.320 RESID 99 (I): CA 65.864 65.864 65.232 0.632 RESID 99 (I): CB 37.684 37.684 37.663 0.021 RESID 99 (I): H 7.585 7.585 8.224 -0.639 RESID 100 (Y): N 121.894 121.894 119.963 1.931 RESID 100 (Y): HA 3.193 3.193 4.283 -1.090 RESID 100 (Y): C 176.500 176.500 178.440 -1.940 RESID 100 (Y): CA 63.706 63.706 61.514 2.192 RESID 100 (Y): CB 37.142 37.142 37.845 -0.703 RESID 100 (Y): H 8.430 8.430 8.975 -0.545 RESID 101 (T): N 113.693 113.693 115.003 -1.310 RESID 101 (T): HA 3.805 3.805 4.113 -0.308 RESID 101 (T): C 176.100 176.100 175.938 0.162 RESID 101 (T): CA 67.003 67.003 66.462 0.541 RESID 101 (T): CB 68.496 68.496 68.660 -0.164 RESID 101 (T): H 8.232 8.232 7.921 0.311 RESID 102 (M): N 119.500 119.500 117.930 1.570 RESID 102 (M): C 178.000 178.000 178.852 -0.852 RESID 102 (M): CA 59.360 59.360 56.599 2.761 RESID 102 (M): CB 31.110 31.110 31.888 -0.778 RESID 102 (M): H 7.461 7.461 7.878 -0.417 RESID 103 (I): N 120.103 120.103 120.003 0.100 RESID 103 (I): HA 3.163 3.163 3.607 -0.444 RESID 103 (I): C 178.700 178.700 178.436 0.264 RESID 103 (I): CA 66.114 66.114 64.832 1.282 RESID 103 (I): CB 37.384 37.384 37.552 -0.168 RESID 103 (I): H 7.824 7.824 7.909 -0.085 RESID 104 (Y): N 119.500 119.500 118.304 1.196 RESID 104 (Y): HA 4.066 4.066 4.392 -0.326 RESID 104 (Y): C 177.300 177.300 175.418 1.882 RESID 104 (Y): CA 60.505 60.505 59.457 1.048 RESID 104 (Y): CB 37.643 37.643 38.749 -1.106 RESID 104 (Y): H 8.694 8.694 8.658 0.036 RESID 105 (R): N 114.400 114.400 116.197 -1.797 RESID 105 (R): HA 4.237 4.237 4.312 -0.075 RESID 105 (R): C 176.500 176.500 175.115 1.385 RESID 105 (R): CA 58.128 58.128 54.845 3.283 RESID 105 (R): CB 30.266 30.266 30.765 -0.499 RESID 105 (R): H 6.713 6.713 7.632 -0.919 RESID 106 (N): N 116.011 116.011 117.111 -1.100 RESID 106 (N): HA 4.834 4.834 4.880 -0.046 RESID 106 (N): C 171.800 171.800 173.578 -1.778 RESID 106 (N): CA 53.484 53.484 52.968 0.516 RESID 106 (N): CB 41.946 41.946 40.912 1.034 RESID 106 (N): H 8.396 8.396 7.594 0.802 RESID 107 (L): N 115.594 115.594 116.572 -0.978 RESID 107 (L): HA 4.779 4.779 4.883 -0.104 RESID 107 (L): C 173.500 173.500 174.856 -1.356 RESID 107 (L): CA 54.230 54.230 53.010 1.220 RESID 107 (L): CB 45.490 45.490 44.028 1.462 RESID 107 (L): H 7.551 7.551 7.329 0.222 RESID 108 (V): N 117.493 117.493 121.726 -4.233 RESID 108 (V): HA 4.314 4.314 4.305 0.009 RESID 108 (V): C 175.100 175.100 175.141 -0.041 RESID 108 (V): CA 60.620 60.620 60.898 -0.278 RESID 108 (V): CB 34.322 34.322 31.764 2.558 RESID 108 (V): H 7.906 7.906 8.607 -0.701 RESID 109 (V): N 128.100 128.100 124.059 4.041 RESID 109 (V): HA 3.979 3.979 4.233 -0.254 RESID 109 (V): C 176.000 176.000 175.412 0.588 RESID 109 (V): CA 63.319 63.319 62.689 0.630 RESID 109 (V): CB 31.909 31.909 32.024 -0.115 RESID 109 (V): H 8.740 8.740 8.498 0.242 RESID 110 (V): N 127.704 127.704 124.443 3.261 RESID 110 (V): HA 3.785 3.785 4.241 -0.456 RESID 110 (V): C 175.300 175.300 175.860 -0.560 RESID 110 (V): CB 31.890 31.890 32.818 -0.928 RESID 110 (V): H 8.283 8.283 8.775 -0.492 RESID 111 (N): N 122.500 122.500 118.937 3.563 RESID 111 (N): HA 4.626 4.626 4.838 -0.212 RESID 111 (N): C 174.728 174.728 173.928 0.800 RESID 111 (N): CA 52.818 52.818 52.435 0.383 RESID 111 (N): CB 38.664 38.664 39.666 -1.002 RESID 111 (N): H 8.488 8.488 8.253 0.235 RESID 112 (Q): N 121.700 121.700 120.439 1.261 RESID 112 (Q): HA 4.194 4.194 4.762 -0.568 RESID 112 (Q): C 175.600 175.600 175.891 -0.291 RESID 112 (Q): CA 55.958 55.958 55.162 0.796 RESID 112 (Q): CB 29.975 29.975 31.170 -1.195 RESID 112 (Q): H 8.366 8.366 8.410 -0.044 RESID 113 (Q): N 122.200 122.200 119.427 2.773 RESID 113 (Q): C 176.200 176.200 175.539 0.661 RESID 113 (Q): CA 56.500 56.500 57.047 -0.547 RESID 113 (Q): CB 30.030 30.030 29.394 0.636 RESID 113 (Q): H 8.331 8.331 8.601 -0.270 RESID 115 (S): N 116.889 116.889 114.796 2.093 RESID 115 (S): HA 4.392 4.392 4.708 -0.316 RESID 115 (S): C 174.412 174.412 174.308 0.104 RESID 115 (S): CA 57.837 57.837 58.048 -0.211 RESID 115 (S): CB 63.574 63.574 63.681 -0.107 RESID 115 (S): H 8.302 8.302 8.344 -0.042 RESID 116 (S): N 118.000 118.000 119.393 -1.393 RESID 116 (S): HA 4.381 4.381 4.712 -0.331 RESID 116 (S): C 174.100 174.100 173.198 0.902 RESID 116 (S): CA 58.062 58.062 57.666 0.396 RESID 116 (S): CB 63.460 63.460 64.266 -0.806 RESID 116 (S): H 8.350 8.350 8.427 -0.077 RESID 117 (D): N 122.400 122.400 120.944 1.456 RESID 117 (D): HA 4.551 4.551 4.652 -0.101 RESID 117 (D): C 176.200 176.200 174.979 1.221 RESID 117 (D): CA 54.140 54.140 54.204 -0.064 RESID 117 (D): CB 40.980 40.980 41.449 -0.469 RESID 117 (D): H 8.274 8.274 8.263 0.011 RESID 118 (S): N 116.593 116.593 116.933 -0.340 RESID 118 (S): HA 4.296 4.296 4.632 -0.336 RESID 118 (S): C 175.000 175.000 174.566 0.434 RESID 118 (S): CA 58.660 58.660 57.501 1.159 RESID 118 (S): CB 63.550 63.550 63.743 -0.193 RESID 118 (S): H 8.210 8.210 8.530 -0.320 RESID 119 (G): N 110.896 110.896 111.006 -0.110 RESID 119 (G): C 174.100 174.100 173.803 0.297 RESID 119 (G): CA 45.180 45.180 44.937 0.243 RESID 119 (G): H 8.376 8.376 8.225 0.151 RESID 120 (T): N 113.503 113.503 113.124 0.379 RESID 120 (T): HA 4.255 4.255 4.487 -0.232 RESID 120 (T): C 174.385 174.385 173.676 0.709 RESID 120 (T): CA 61.490 61.490 61.609 -0.119 RESID 120 (T): CB 69.690 69.690 69.269 0.421 RESID 120 (T): H 7.932 7.932 8.243 -0.311 RESID 121 (S): N 118.800 118.800 123.097 -4.297 RESID 121 (S): HA 4.354 4.354 4.747 -0.393 RESID 121 (S): C 174.120 174.120 172.887 1.233 RESID 121 (S): CA 57.876 57.876 57.497 0.379 RESID 121 (S): CB 63.650 63.650 65.081 -1.431 RESID 121 (S): H 8.284 8.284 8.482 -0.198 RESID 122 (V): N 121.801 121.801 118.355 3.446 RESID 122 (V): HA 4.070 4.070 4.403 -0.333 RESID 122 (V): C 175.900 175.900 174.240 1.660 RESID 122 (V): CA 61.859 61.859 61.630 0.230 RESID 122 (V): CB 32.315 32.315 32.696 -0.381 RESID 122 (V): H 8.131 8.131 8.342 -0.211 RESID 123 (S): N 119.593 119.593 121.620 -2.027 RESID 123 (S): HA 4.331 4.331 4.687 -0.356 RESID 123 (S): C 174.000 174.000 175.136 -1.136 RESID 123 (S): CA 57.780 57.780 56.769 1.011 RESID 123 (S): CB 63.720 63.720 65.326 -1.606 RESID 123 (S): H 8.277 8.277 8.398 -0.121 RESID 124 (E): N 123.501 123.501 122.730 0.771 RESID 124 (E): HA 4.186 4.186 3.995 0.191 RESID 124 (E): C 175.060 175.060 176.288 -1.228 RESID 124 (E): CA 56.200 56.200 58.686 -2.486 RESID 124 (E): CB 30.270 30.270 29.808 0.462 RESID 124 (E): H 8.378 8.378 8.794 -0.416 N HA C CA CB H RESID 3 (N): 4.565 ----- ----- ----- ----- -0.544 RESID 6 (M): -0.375 ----- ----- -11.126 -7.811 -1.145 RESID 7 (S): -0.589 -0.158 3.624 -1.208 1.479 -0.260 RESID 8 (V): 1.931 -0.166 6.897 -3.877 7.158 0.121 RESID 9 (P): ----- -0.397 0.345 ----- ----- ----- RESID 10 (T): 1.549 -0.127 -1.395 -2.943 -0.128 -0.022 RESID 11 (D): 0.615 -0.106 -1.306 0.104 0.854 -0.077 RESID 12 (G): 0.034 ----- -0.909 -0.638 ----- -0.610 RESID 13 (A): -2.988 0.863 2.071 0.993 0.100 0.835 RESID 14 (V): -0.362 0.125 -1.054 -0.080 0.515 -0.615 RESID 15 (T): -0.824 0.128 0.335 -1.829 -0.313 -0.112 RESID 16 (T): -1.757 0.387 0.062 -3.592 -4.501 0.192 RESID 17 (S): 6.634 -0.254 ----- -0.628 -1.535 -0.223 RESID 18 (Q): 1.448 -0.436 -0.354 0.135 -0.489 0.507 RESID 19 (I): 4.121 0.060 0.449 -4.038 1.664 -1.652 RESID 21 (A): 7.667 -0.070 1.032 0.381 -0.659 0.797 RESID 22 (S): -0.672 -0.309 2.568 0.000 -1.806 0.521 RESID 23 (E): 3.880 -0.376 1.995 1.445 -0.864 -0.643 RESID 24 (Q): 2.088 0.028 -0.859 3.781 -0.142 -0.460 RESID 25 (E): -8.519 -0.038 0.224 -0.718 1.355 -1.179 RESID 26 (T): -1.300 -0.782 -0.253 2.981 -0.911 -1.169 RESID 27 (L): -1.563 0.424 1.838 -1.076 -0.391 -0.429 RESID 28 (V): -5.407 -0.269 -0.934 0.515 1.766 0.825 RESID 29 (R): -5.661 0.493 0.560 -0.915 1.066 1.249 RESID 33 (L): -2.554 -0.155 -0.109 0.601 -0.680 0.377 RESID 34 (L): -2.820 0.016 -0.883 -1.448 -0.810 -0.324 RESID 35 (L): 6.895 -0.432 -0.903 1.102 1.111 0.277 RESID 36 (K): -1.901 -0.356 0.226 0.265 -0.852 -0.458 RESID 37 (L): 0.353 -0.251 1.603 1.042 -0.977 -0.228 RESID 38 (L): 4.764 -0.307 0.338 -0.177 -1.293 0.600 RESID 39 (K): -0.690 0.111 2.440 0.262 -2.516 0.987 RESID 40 (S): 3.576 -0.080 -0.880 0.771 -0.712 -0.074 RESID 41 (V): -4.824 0.290 -1.690 -2.777 -1.990 -0.366 RESID 42 (G): -0.350 ----- 0.693 0.271 ----- -0.220 RESID 43 (A): -0.024 0.268 0.840 0.903 0.788 -0.680 RESID 44 (Q): -5.057 ----- ----- ----- ----- 0.415 RESID 45 (K): -2.098 ----- ----- ----- ----- -0.292 RESID 46 (D): ----- 0.131 ----- -0.353 ----- ----- RESID 47 (T): 1.748 0.542 -0.618 -0.526 0.821 -0.416 RESID 48 (Y): -1.210 -0.290 -0.442 1.185 4.037 0.084 RESID 49 (T): -3.994 0.529 2.272 0.552 0.468 -0.110 RESID 50 (M): -1.001 -0.021 0.821 0.329 -1.849 -1.167 RESID 51 (K): -2.936 0.089 -0.078 -0.090 0.017 0.785 RESID 52 (E): 0.743 0.593 -0.126 -0.115 2.252 -0.348 RESID 53 (V): 0.412 -0.507 -0.459 0.683 -0.657 -0.366 RESID 54 (L): 3.105 -0.333 -0.854 -1.852 -0.383 0.448 RESID 55 (F): -0.559 -0.128 0.778 -1.030 -0.657 -0.092 RESID 56 (Y): 2.467 -0.267 -0.147 2.057 1.492 0.988 RESID 57 (L): 0.292 -0.082 -0.884 -0.353 0.900 0.312 RESID 58 (G): 0.502 ----- -0.785 0.309 ----- 0.086 RESID 59 (Q): -1.945 -0.111 1.722 -0.210 0.267 -0.941 RESID 60 (Y): 1.945 -0.442 -1.791 0.964 -0.142 0.346 RESID 61 (I): 0.348 -0.201 0.086 0.353 0.516 0.686 RESID 62 (M): -2.638 0.421 2.257 -1.610 -1.731 0.480 RESID 63 (T): 4.755 -0.266 0.027 1.163 -0.395 0.566 RESID 64 (K): -0.609 -0.249 -1.523 -0.244 -1.797 -0.096 RESID 65 (R): -0.561 -0.219 -0.580 -0.114 -1.158 -0.155 RESID 66 (L): -1.155 0.215 -1.106 -0.777 0.211 0.239 RESID 67 (Y): 1.727 0.555 -1.568 0.764 2.676 -0.262 RESID 68 (D): 0.984 ----- 0.860 -0.500 0.673 0.075 RESID 69 (E): 5.068 -0.839 0.164 3.176 0.725 0.383 RESID 70 (K): -3.663 0.510 -0.756 -1.498 0.465 -0.383 RESID 71 (Q): -0.676 0.152 -1.271 -2.713 -0.105 -0.094 RESID 72 (Q): 1.910 -0.218 -1.161 1.979 -2.322 0.132 RESID 74 (I): -0.845 0.629 -0.684 -4.821 -0.853 ----- RESID 75 (V): 6.182 -0.426 0.188 1.012 -2.957 0.758 RESID 76 (Y): 2.352 -1.001 -0.889 2.631 -2.429 0.247 RESID 77 (C): -2.790 -0.066 -0.792 -2.391 0.540 -0.064 RESID 78 (S): -3.953 -0.521 ----- 1.405 -1.177 -1.032 RESID 79 (N): -2.661 -0.291 -0.892 -0.237 -1.452 0.213 RESID 80 (D): -0.609 -0.255 -2.148 -0.450 2.867 -0.461 RESID 81 (L): 8.798 -0.320 0.164 0.413 0.433 -0.661 RESID 82 (L): -2.709 -0.742 0.188 1.953 1.273 1.569 RESID 83 (G): 0.233 ----- 1.677 1.140 ----- -0.144 RESID 84 (D): 1.526 -0.172 1.275 -0.224 -0.680 -0.872 RESID 85 (L): 0.134 0.062 0.202 -0.096 -0.501 0.724 RESID 86 (F): 2.027 0.104 -0.954 -3.773 -1.978 1.084 RESID 87 (G): 0.505 ----- -0.197 0.175 ----- 0.152 RESID 88 (V): -6.043 0.109 -0.299 -1.200 1.644 -0.537 RESID 89 (P): ----- -0.180 ----- -1.400 -0.800 ----- RESID 90 (S): -2.627 0.144 -1.174 -0.036 -1.105 -0.562 RESID 91 (F): -9.477 -0.042 -3.134 1.308 0.450 -0.018 RESID 92 (S): -7.353 0.816 2.772 -2.877 1.150 -0.175 RESID 93 (V): -6.149 0.574 -1.317 -1.098 -0.916 0.871 RESID 94 (K): 0.025 0.237 1.044 -1.685 -0.053 0.048 RESID 95 (E): -0.881 0.009 -0.377 -0.138 0.040 -0.837 RESID 96 (H): 0.758 0.203 0.187 -2.974 1.163 0.829 RESID 97 (R): 1.232 -0.113 0.167 -2.110 -4.020 ----- RESID 98 (K): 1.205 ----- -0.868 0.564 -0.900 -0.268 RESID 99 (I): 0.907 -1.097 -1.320 0.632 0.021 -0.639 RESID 100 (Y): 1.931 -1.090 -1.940 2.192 -0.703 -0.545 RESID 101 (T): -1.310 -0.308 0.162 0.541 -0.164 0.311 RESID 102 (M): 1.570 ----- -0.852 2.761 -0.778 -0.417 RESID 103 (I): 0.100 -0.444 0.264 1.282 -0.168 -0.085 RESID 104 (Y): 1.196 -0.326 1.882 1.048 -1.106 0.036 RESID 105 (R): -1.797 -0.075 1.385 3.283 -0.499 -0.919 RESID 106 (N): -1.100 -0.046 -1.778 0.516 1.034 0.802 RESID 107 (L): -0.978 -0.104 -1.356 1.220 1.462 0.222 RESID 108 (V): -4.233 0.009 -0.041 -0.278 2.558 -0.701 RESID 109 (V): 4.041 -0.254 0.588 0.630 -0.115 0.242 RESID 110 (V): 3.261 -0.456 -0.560 ----- -0.928 -0.492 RESID 111 (N): 3.563 -0.212 0.800 0.383 -1.002 0.235 RESID 112 (Q): 1.261 -0.568 -0.291 0.796 -1.195 -0.044 RESID 113 (Q): 2.773 ----- 0.661 -0.547 0.636 -0.270 RESID 115 (S): 2.093 -0.316 0.104 -0.211 -0.107 -0.042 RESID 116 (S): -1.393 -0.331 0.902 0.396 -0.806 -0.077 RESID 117 (D): 1.456 -0.101 1.221 -0.064 -0.469 0.011 RESID 118 (S): -0.340 -0.336 0.434 1.159 -0.193 -0.320 RESID 119 (G): -0.110 ----- 0.297 0.243 ----- 0.151 RESID 120 (T): 0.379 -0.232 0.709 -0.119 0.421 -0.311 RESID 121 (S): -4.297 -0.393 1.233 0.379 -1.431 -0.198 RESID 122 (V): 3.446 -0.333 1.660 0.230 -0.381 -0.211 RESID 123 (S): -2.027 -0.356 -1.136 1.011 -1.606 -0.121 RESID 124 (E): 0.771 0.191 -1.228 -2.486 0.462 -0.416 DATA CS_STAT_INFO N RMS: 3.200 ppm Count: 112 Average Difference: 0.011 +/- 3.214 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 110 Average Difference: 0.111 +/- 0.394 ppm DATA CS_STAT_INFO C RMS: 1.370 ppm Count: 106 Average Difference: -0.070 +/- 1.375 ppm DATA CS_STAT_INFO CA RMS: 1.907 ppm Count: 109 Average Difference: 0.183 +/- 1.907 ppm DATA CS_STAT_INFO CB RMS: 1.714 ppm Count: 103 Average Difference: 0.219 +/- 1.709 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 110 Average Difference: 0.062 +/- 0.580 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (C): N 123.192 123.192 117.435 5.757 RESID 2 (C): H 8.252 8.252 8.825 -0.573 RESID 3 (N): N 123.749 123.749 118.746 5.003 RESID 3 (N): H 8.128 8.128 8.114 0.014 RESID 6 (M): N 119.009 119.009 120.023 -1.014 RESID 6 (M): CA 43.265 43.265 55.366 -12.101 RESID 6 (M): CB 27.431 27.431 33.327 -5.896 RESID 6 (M): H 7.099 7.099 8.023 -0.924 RESID 7 (S): N 119.000 119.000 114.950 4.050 RESID 7 (S): HA 4.337 4.337 4.921 -0.584 RESID 7 (S): C 177.600 177.600 173.442 4.158 RESID 7 (S): CA 57.850 57.850 57.370 0.480 RESID 7 (S): CB 63.720 63.720 66.186 -2.466 RESID 7 (S): H 8.246 8.246 7.923 0.323 RESID 8 (V): N 126.800 126.800 114.735 12.065 RESID 8 (V): HA 4.290 4.290 3.913 0.377 RESID 8 (V): C 180.600 180.600 173.965 6.635 RESID 8 (V): CA 55.790 55.790 63.212 -7.422 RESID 8 (V): CB 41.860 41.860 29.797 12.063 RESID 8 (V): H 7.988 7.988 8.338 -0.350 RESID 9 (P): HA 4.351 4.351 4.829 -0.478 RESID 9 (P): C 176.757 176.757 176.611 0.146 RESID 10 (T): N 113.463 113.463 113.113 0.350 RESID 10 (T): HA 4.235 4.235 4.493 -0.258 RESID 10 (T): C 174.000 174.000 175.571 -1.571 RESID 10 (T): CA 61.265 61.265 63.728 -2.463 RESID 10 (T): CB 69.466 69.466 69.152 0.314 RESID 10 (T): H 8.109 8.109 8.346 -0.237 RESID 11 (D): N 122.009 122.009 121.288 0.721 RESID 11 (D): HA 4.423 4.423 4.673 -0.250 RESID 11 (D): C 175.900 175.900 176.956 -1.056 RESID 11 (D): CA 54.245 54.245 54.632 -0.387 RESID 11 (D): CB 40.957 40.957 41.504 -0.547 RESID 11 (D): H 8.180 8.180 8.462 -0.282 RESID 12 (G): N 108.549 108.549 107.231 1.318 RESID 12 (G): C 171.700 171.700 172.417 -0.717 RESID 12 (G): CA 44.481 44.481 44.740 -0.259 RESID 12 (G): H 7.409 7.409 8.103 -0.694 RESID 13 (A): N 119.600 119.600 120.379 -0.779 RESID 13 (A): HA 4.302 4.302 4.157 0.145 RESID 13 (A): C 176.400 176.400 174.297 2.103 RESID 13 (A): CA 51.676 51.676 51.187 0.489 RESID 13 (A): CB 20.646 20.646 20.164 0.482 RESID 13 (A): H 7.288 7.288 6.561 0.727 RESID 14 (V): N 118.098 118.098 118.818 -0.720 RESID 14 (V): HA 4.548 4.548 4.429 0.119 RESID 14 (V): C 174.300 174.300 175.276 -0.976 RESID 14 (V): CA 60.637 60.637 60.437 0.200 RESID 14 (V): CB 34.173 34.173 33.963 0.210 RESID 14 (V): H 8.091 8.091 8.599 -0.508 RESID 15 (T): N 116.900 116.900 111.952 4.948 RESID 15 (T): HA 4.750 4.750 4.555 0.195 RESID 15 (T): C 173.364 173.364 173.434 -0.070 RESID 15 (T): CA 60.011 60.011 61.044 -1.034 RESID 15 (T): CB 71.125 71.125 70.632 0.493 RESID 15 (T): H 8.303 8.303 8.252 0.051 RESID 16 (T): N 116.004 116.004 116.047 -0.043 RESID 16 (T): HA 4.678 4.678 4.078 0.600 RESID 16 (T): C 173.665 173.665 173.681 -0.016 RESID 16 (T): CA 57.028 57.028 60.926 -3.898 RESID 16 (T): CB 67.263 67.263 71.060 -3.797 RESID 16 (T): H 8.352 8.352 8.055 0.298 RESID 17 (S): N 121.926 121.926 115.947 5.979 RESID 17 (S): HA 4.440 4.440 4.719 -0.279 RESID 17 (S): CA 58.639 58.639 59.738 -1.099 RESID 17 (S): CB 63.087 63.087 64.675 -1.588 RESID 17 (S): H 8.566 8.566 9.028 -0.462 RESID 18 (Q): N 121.238 121.238 119.444 1.794 RESID 18 (Q): HA 3.948 3.948 4.428 -0.480 RESID 18 (Q): C 174.237 174.237 174.672 -0.435 RESID 18 (Q): CA 57.485 57.485 57.053 0.432 RESID 18 (Q): CB 29.687 29.687 30.267 -0.580 RESID 18 (Q): H 9.115 9.115 8.627 0.488 RESID 19 (I): N 117.894 117.894 115.181 2.713 RESID 19 (I): HA 4.330 4.330 4.517 -0.187 RESID 19 (I): C 173.200 173.200 172.977 0.223 RESID 19 (I): CA 54.716 54.716 59.287 -4.571 RESID 19 (I): CB 40.058 40.058 38.160 1.898 RESID 19 (I): H 6.487 6.487 7.950 -1.463 RESID 21 (A): N 128.900 128.900 122.034 6.866 RESID 21 (A): HA 3.890 3.890 3.967 -0.077 RESID 21 (A): C 180.600 180.600 179.259 1.341 RESID 21 (A): CA 55.908 55.908 55.032 0.876 RESID 21 (A): CB 17.767 17.767 18.317 -0.550 RESID 21 (A): H 8.867 8.867 8.732 0.135 RESID 22 (S): N 111.315 111.315 112.142 -0.827 RESID 22 (S): HA 3.787 3.787 4.144 -0.357 RESID 22 (S): C 178.400 178.400 175.444 2.956 RESID 22 (S): CA 61.138 61.138 60.485 0.653 RESID 22 (S): CB 60.854 60.854 62.663 -1.809 RESID 22 (S): H 8.752 8.752 8.190 0.562 RESID 23 (E): N 122.700 122.700 117.456 5.244 RESID 23 (E): HA 4.008 4.008 4.432 -0.424 RESID 23 (E): C 179.100 179.100 176.376 2.724 RESID 23 (E): CA 58.515 58.515 56.304 2.211 RESID 23 (E): CB 29.358 29.358 30.978 -1.620 RESID 23 (E): H 6.949 6.949 8.050 -1.101 RESID 24 (Q): N 118.007 118.007 115.967 2.040 RESID 24 (Q): HA 4.473 4.473 4.591 -0.118 RESID 24 (Q): C 175.200 175.200 175.277 -0.077 RESID 24 (Q): CA 57.851 57.851 54.735 3.116 RESID 24 (Q): CB 29.025 29.025 29.498 -0.473 RESID 24 (Q): H 7.419 7.419 7.805 -0.386 RESID 25 (E): N 114.406 114.406 120.312 -5.906 RESID 25 (E): HA 4.296 4.296 4.140 0.156 RESID 25 (E): C 175.500 175.500 175.892 -0.392 RESID 25 (E): CA 54.850 54.850 55.679 -0.829 RESID 25 (E): CB 29.660 29.660 27.473 2.187 RESID 25 (E): H 7.148 7.148 8.050 -0.902 RESID 26 (T): N 116.297 116.297 118.234 -1.937 RESID 26 (T): HA 3.808 3.808 4.473 -0.665 RESID 26 (T): C 172.700 172.700 173.611 -0.911 RESID 26 (T): CA 64.750 64.750 61.630 3.120 RESID 26 (T): CB 69.899 69.899 70.397 -0.498 RESID 26 (T): H 7.178 7.178 7.639 -0.461 RESID 27 (L): N 128.394 128.394 129.867 -1.473 RESID 27 (L): HA 4.774 4.774 4.308 0.466 RESID 27 (L): C 176.600 176.600 175.083 1.517 RESID 27 (L): CA 54.566 54.566 55.816 -1.250 RESID 27 (L): CB 42.977 42.977 43.442 -0.465 RESID 27 (L): H 8.381 8.381 8.879 -0.498 RESID 28 (V): N 117.407 117.407 121.547 -4.140 RESID 28 (V): HA 5.108 5.108 5.423 -0.315 RESID 28 (V): C 173.600 173.600 174.359 -0.759 RESID 28 (V): CA 58.968 58.968 59.025 -0.057 RESID 28 (V): CB 36.828 36.828 35.573 1.255 RESID 28 (V): H 9.682 9.682 8.944 0.738 RESID 29 (R): N 121.300 121.300 125.791 -4.491 RESID 29 (R): HA 5.236 5.236 4.683 0.553 RESID 29 (R): C 174.700 174.700 173.992 0.708 RESID 29 (R): CA 52.103 52.103 52.553 -0.450 RESID 29 (R): CB 32.119 32.119 31.348 0.771 RESID 29 (R): H 9.164 9.164 7.830 1.334 RESID 33 (L): N 118.497 118.497 119.118 -0.621 RESID 33 (L): HA 4.063 4.063 4.294 -0.231 RESID 33 (L): C 178.140 178.140 178.683 -0.543 RESID 33 (L): CA 57.855 57.855 56.182 1.673 RESID 33 (L): CB 41.146 41.146 42.307 -1.161 RESID 33 (L): H 8.807 8.807 8.268 0.539 RESID 34 (L): N 118.106 118.106 120.830 -2.724 RESID 34 (L): HA 3.927 3.927 3.932 -0.005 RESID 34 (L): C 177.700 177.700 178.750 -1.050 RESID 34 (L): CA 56.526 56.526 58.012 -1.486 RESID 34 (L): CB 40.401 40.401 41.268 -0.867 RESID 34 (L): H 7.298 7.298 7.930 -0.632 RESID 35 (L): N 119.900 119.900 112.563 7.337 RESID 35 (L): HA 3.682 3.682 4.253 -0.572 RESID 35 (L): C 177.500 177.500 178.830 -1.330 RESID 35 (L): CA 57.820 57.820 56.553 1.267 RESID 35 (L): CB 41.257 41.257 40.244 1.013 RESID 35 (L): H 8.521 8.521 8.214 0.307 RESID 36 (K): N 118.000 118.000 120.084 -2.084 RESID 36 (K): HA 3.727 3.727 4.101 -0.374 RESID 36 (K): C 179.100 179.100 178.119 0.981 RESID 36 (K): CA 59.338 59.338 58.885 0.453 RESID 36 (K): CB 31.912 31.912 32.949 -1.037 RESID 36 (K): H 7.824 7.824 8.326 -0.502 RESID 37 (L): N 120.701 120.701 120.311 0.390 RESID 37 (L): HA 3.668 3.668 3.958 -0.290 RESID 37 (L): C 180.200 180.200 178.607 1.593 RESID 37 (L): CA 59.088 59.088 58.113 0.975 RESID 37 (L): CB 40.927 40.927 41.888 -0.961 RESID 37 (L): H 7.230 7.230 7.410 -0.180 RESID 38 (L): N 120.600 120.600 115.605 4.995 RESID 38 (L): HA 3.460 3.460 3.781 -0.321 RESID 38 (L): C 178.900 178.900 178.605 0.295 RESID 38 (L): CA 57.802 57.802 57.905 -0.103 RESID 38 (L): CB 39.284 39.284 40.703 -1.419 RESID 38 (L): H 8.124 8.124 7.626 0.498 RESID 39 (K): N 118.000 118.000 119.325 -1.325 RESID 39 (K): HA 4.163 4.163 4.109 0.054 RESID 39 (K): C 180.108 180.108 177.661 2.447 RESID 39 (K): CA 59.005 59.005 58.688 0.317 RESID 39 (K): CB 29.722 29.722 32.267 -2.545 RESID 39 (K): H 8.678 8.678 7.645 1.033 RESID 40 (S): N 116.993 116.993 112.170 4.823 RESID 40 (S): HA 4.269 4.269 4.382 -0.113 RESID 40 (S): C 175.000 175.000 175.882 -0.882 RESID 40 (S): CA 61.287 61.287 60.142 1.145 RESID 40 (S): CB 62.907 62.907 63.702 -0.794 RESID 40 (S): H 7.763 7.763 7.976 -0.213 RESID 41 (V): N 112.903 112.903 117.050 -4.147 RESID 41 (V): HA 4.667 4.667 4.343 0.324 RESID 41 (V): C 175.300 175.300 177.037 -1.737 RESID 41 (V): CA 60.235 60.235 62.800 -2.565 RESID 41 (V): CB 30.615 30.615 32.220 -1.605 RESID 41 (V): H 7.143 7.143 7.357 -0.214 RESID 42 (G): N 105.906 105.906 106.940 -1.034 RESID 42 (G): C 174.300 174.300 173.530 0.770 RESID 42 (G): CA 45.132 45.132 44.912 0.220 RESID 42 (G): H 7.354 7.354 7.512 -0.158 RESID 43 (A): N 125.097 125.097 125.861 -0.764 RESID 43 (A): HA 3.901 3.901 3.479 0.422 RESID 43 (A): C 177.900 177.900 176.964 0.936 RESID 43 (A): CA 53.000 53.000 51.959 1.041 RESID 43 (A): CB 18.064 18.064 17.014 1.050 RESID 43 (A): H 7.246 7.246 7.851 -0.605 RESID 44 (Q): N 118.000 118.000 123.474 -5.474 RESID 44 (Q): H 8.676 8.676 8.086 0.590 RESID 45 (K): N 117.985 117.985 122.484 -4.499 RESID 45 (K): H 7.247 7.247 8.051 -0.804 RESID 46 (D): HA 4.461 4.461 4.307 0.154 RESID 46 (D): CA 55.323 55.323 55.942 -0.619 RESID 47 (T): N 111.306 111.306 108.720 2.586 RESID 47 (T): HA 4.921 4.921 4.443 0.478 RESID 47 (T): C 171.900 171.900 172.793 -0.893 RESID 47 (T): CA 60.259 60.259 60.706 -0.447 RESID 47 (T): CB 71.478 71.478 71.565 -0.087 RESID 47 (T): H 6.869 6.869 7.366 -0.497 RESID 48 (Y): N 119.895 119.895 121.366 -1.471 RESID 48 (Y): HA 4.722 4.722 5.144 -0.422 RESID 48 (Y): C 175.700 175.700 176.092 -0.392 RESID 48 (Y): CA 56.966 56.966 55.488 1.478 RESID 48 (Y): CB 45.567 45.567 41.630 3.938 RESID 48 (Y): H 8.614 8.614 8.543 0.071 RESID 49 (T): N 110.720 110.720 112.940 -2.220 RESID 49 (T): HA 5.318 5.318 4.935 0.383 RESID 49 (T): C 178.400 178.400 176.006 2.394 RESID 49 (T): CA 61.019 61.019 60.353 0.666 RESID 49 (T): CB 71.104 71.104 70.973 0.131 RESID 49 (T): H 8.761 8.761 8.720 0.041 RESID 50 (M): N 121.906 121.906 122.207 -0.301 RESID 50 (M): HA 4.196 4.196 4.072 0.124 RESID 50 (M): C 178.300 178.300 177.556 0.744 RESID 50 (M): CA 57.557 57.557 59.589 -2.032 RESID 50 (M): CB 30.037 30.037 32.698 -2.661 RESID 50 (M): H 7.901 7.901 9.106 -1.205 RESID 51 (K): N 115.600 115.600 119.027 -3.427 RESID 51 (K): HA 4.285 4.285 4.415 -0.130 RESID 51 (K): C 179.100 179.100 178.834 0.266 RESID 51 (K): CA 59.322 59.322 58.550 0.772 RESID 51 (K): CB 32.140 32.140 31.916 0.224 RESID 51 (K): H 8.413 8.413 7.890 0.523 RESID 52 (E): N 120.906 120.906 120.346 0.560 RESID 52 (E): HA 4.403 4.403 3.871 0.532 RESID 52 (E): C 178.200 178.200 178.037 0.163 RESID 52 (E): CA 58.778 58.778 58.791 -0.013 RESID 52 (E): CB 31.790 31.790 29.675 2.115 RESID 52 (E): H 7.646 7.646 8.111 -0.465 RESID 53 (V): N 120.300 120.300 120.157 0.143 RESID 53 (V): HA 3.181 3.181 3.797 -0.616 RESID 53 (V): C 177.500 177.500 177.999 -0.499 RESID 53 (V): CA 67.425 67.425 66.911 0.514 RESID 53 (V): CB 30.360 30.360 31.066 -0.706 RESID 53 (V): H 7.972 7.972 8.475 -0.503 RESID 54 (L): N 120.594 120.594 117.300 3.294 RESID 54 (L): HA 3.684 3.684 4.055 -0.371 RESID 54 (L): C 178.900 178.900 179.744 -0.844 RESID 54 (L): CA 55.110 55.110 56.874 -1.764 RESID 54 (L): CB 39.237 39.237 39.695 -0.458 RESID 54 (L): H 8.063 8.063 7.760 0.303 RESID 55 (F): N 120.300 120.300 121.116 -0.816 RESID 55 (F): HA 3.951 3.951 4.062 -0.111 RESID 55 (F): C 177.900 177.900 176.737 1.163 RESID 55 (F): CA 61.017 61.017 61.760 -0.743 RESID 55 (F): CB 38.083 38.083 38.784 -0.701 RESID 55 (F): H 7.339 7.339 7.495 -0.156 RESID 56 (Y): N 119.500 119.500 117.118 2.382 RESID 56 (Y): HA 3.740 3.740 3.936 -0.196 RESID 56 (Y): C 178.200 178.200 178.161 0.039 RESID 56 (Y): CA 62.737 62.737 61.037 1.700 RESID 56 (Y): CB 38.869 38.869 37.308 1.561 RESID 56 (Y): H 8.074 8.074 7.412 0.662 RESID 57 (L): N 119.895 119.895 119.655 0.240 RESID 57 (L): HA 3.858 3.858 3.935 -0.077 RESID 57 (L): C 178.800 178.800 179.717 -0.917 RESID 57 (L): CA 57.567 57.567 57.940 -0.373 RESID 57 (L): CB 42.158 42.158 41.308 0.850 RESID 57 (L): H 8.628 8.628 8.151 0.477 RESID 58 (G): N 107.015 107.015 106.301 0.714 RESID 58 (G): C 175.028 175.028 176.024 -0.996 RESID 58 (G): CA 47.103 47.103 46.992 0.111 RESID 58 (G): H 8.245 8.245 8.282 -0.037 RESID 59 (Q): N 119.400 119.400 121.532 -2.132 RESID 59 (Q): HA 3.793 3.793 3.957 -0.164 RESID 59 (Q): C 178.900 178.900 177.357 1.543 RESID 59 (Q): CA 58.023 58.023 58.394 -0.371 RESID 59 (Q): CB 28.883 28.883 28.354 0.529 RESID 59 (Q): H 7.400 7.400 8.140 -0.740 RESID 60 (Y): N 123.589 123.589 121.295 2.294 RESID 60 (Y): HA 3.687 3.687 4.084 -0.397 RESID 60 (Y): C 175.700 175.700 177.559 -1.859 RESID 60 (Y): CA 62.621 62.621 61.594 1.027 RESID 60 (Y): CB 38.069 38.069 38.239 -0.170 RESID 60 (Y): H 8.521 8.521 8.035 0.486 RESID 61 (I): N 118.996 118.996 118.411 0.585 RESID 61 (I): HA 3.125 3.125 3.325 -0.200 RESID 61 (I): C 177.600 177.600 177.734 -0.134 RESID 61 (I): CA 65.908 65.908 65.306 0.602 RESID 61 (I): CB 38.093 38.093 37.458 0.635 RESID 61 (I): H 8.240 8.240 7.552 0.688 RESID 62 (M): N 115.500 115.500 118.411 -2.911 RESID 62 (M): HA 4.333 4.333 4.249 0.084 RESID 62 (M): C 180.000 180.000 177.965 2.035 RESID 62 (M): CA 57.270 57.270 58.698 -1.428 RESID 62 (M): CB 30.961 30.961 32.904 -1.943 RESID 62 (M): H 7.750 7.750 7.346 0.404 RESID 63 (T): N 117.070 117.070 112.457 4.613 RESID 63 (T): HA 3.865 3.865 4.164 -0.299 RESID 63 (T): C 176.200 176.200 176.238 -0.038 RESID 63 (T): CA 65.992 65.992 64.947 1.045 RESID 63 (T): CB 68.857 68.857 69.256 -0.399 RESID 63 (T): H 8.423 8.423 7.945 0.478 RESID 64 (K): N 118.512 118.512 119.327 -0.815 RESID 64 (K): HA 3.954 3.954 4.256 -0.302 RESID 64 (K): C 174.500 174.500 176.088 -1.588 RESID 64 (K): CA 55.027 55.027 55.353 -0.326 RESID 64 (K): CB 30.673 30.673 32.534 -1.861 RESID 64 (K): H 7.678 7.678 7.957 -0.279 RESID 65 (R): N 115.400 115.400 116.004 -0.604 RESID 65 (R): HA 3.764 3.764 4.258 -0.494 RESID 65 (R): C 175.900 175.900 176.780 -0.880 RESID 65 (R): CA 56.475 56.475 56.923 -0.448 RESID 65 (R): CB 25.911 25.911 26.775 -0.864 RESID 65 (R): H 7.467 7.467 7.770 -0.303 RESID 66 (L): N 115.591 115.591 116.430 -0.839 RESID 66 (L): HA 4.335 4.335 4.112 0.223 RESID 66 (L): C 175.400 175.400 177.423 -2.023 RESID 66 (L): CA 54.526 54.526 56.639 -2.113 RESID 66 (L): CB 41.682 41.682 42.152 -0.470 RESID 66 (L): H 7.612 7.612 7.352 0.260 RESID 67 (Y): N 116.298 116.298 115.984 0.314 RESID 67 (Y): HA 4.751 4.751 4.441 0.310 RESID 67 (Y): C 173.576 173.576 175.405 -1.829 RESID 67 (Y): CA 55.334 55.334 55.264 0.070 RESID 67 (Y): CB 40.410 40.410 37.219 3.191 RESID 67 (Y): H 7.127 7.127 7.698 -0.571 RESID 68 (D): N 124.792 124.792 124.021 0.771 RESID 68 (D): C 175.741 175.741 175.271 0.470 RESID 68 (D): CA 53.209 53.209 54.153 -0.944 RESID 68 (D): CB 42.503 42.503 41.976 0.527 RESID 68 (D): H 8.205 8.205 8.855 -0.650 RESID 69 (E): N 123.507 123.507 120.921 2.586 RESID 69 (E): HA 3.797 3.797 4.586 -0.789 RESID 69 (E): C 176.859 176.859 176.525 0.334 RESID 69 (E): CA 57.980 57.980 53.998 3.982 RESID 69 (E): CB 29.260 29.260 29.055 0.205 RESID 69 (E): H 8.440 8.440 8.341 0.099 RESID 70 (K): N 117.904 117.904 123.701 -5.797 RESID 70 (K): HA 4.325 4.325 3.984 0.341 RESID 70 (K): C 177.016 177.016 177.811 -0.795 RESID 70 (K): CA 57.040 57.040 58.444 -1.404 RESID 70 (K): CB 32.090 32.090 32.026 0.064 RESID 70 (K): H 8.208 8.208 8.582 -0.374 RESID 71 (Q): N 118.762 118.762 117.776 0.986 RESID 71 (Q): HA 4.325 4.325 4.025 0.300 RESID 71 (Q): C 175.300 175.300 176.604 -1.304 RESID 71 (Q): CA 54.920 54.920 57.736 -2.816 RESID 71 (Q): CB 28.850 28.850 29.424 -0.574 RESID 71 (Q): H 7.934 7.934 8.061 -0.127 RESID 72 (Q): N 118.200 118.200 116.082 2.118 RESID 72 (Q): HA 4.035 4.035 4.246 -0.211 RESID 72 (Q): C 175.022 175.022 174.596 0.426 RESID 72 (Q): CA 57.210 57.210 53.924 3.286 RESID 72 (Q): CB 27.880 27.880 31.522 -3.642 RESID 72 (Q): H 8.051 8.051 7.689 0.362 RESID 74 (I): N 120.607 120.607 121.508 -0.901 RESID 74 (I): HA 4.313 4.313 3.725 0.588 RESID 74 (I): C 174.400 174.400 174.628 -0.228 RESID 74 (I): CA 58.521 58.521 62.569 -4.048 RESID 74 (I): CB 38.242 38.242 39.058 -0.816 RESID 75 (V): N 126.197 126.197 122.618 3.579 RESID 75 (V): HA 3.760 3.760 4.567 -0.807 RESID 75 (V): C 174.100 174.100 173.438 0.662 RESID 75 (V): CA 60.538 60.538 59.164 1.374 RESID 75 (V): CB 31.759 31.759 35.096 -3.337 RESID 75 (V): H 8.274 8.274 7.397 0.877 RESID 76 (Y): N 126.301 126.301 124.862 1.439 RESID 76 (Y): HA 4.569 4.569 5.423 -0.854 RESID 76 (Y): C 175.000 175.000 176.122 -1.122 RESID 76 (Y): CA 57.648 57.648 56.681 0.967 RESID 76 (Y): CB 38.188 38.188 41.717 -3.529 RESID 76 (Y): H 8.110 8.110 7.795 0.315 RESID 77 (C): N 117.781 117.781 118.092 -0.311 RESID 77 (C): HA 4.782 4.782 4.709 0.073 RESID 77 (C): C 173.429 173.429 174.176 -0.747 RESID 77 (C): CA 55.361 55.361 58.876 -3.515 RESID 77 (C): CB 29.255 29.255 30.791 -1.536 RESID 77 (C): H 8.295 8.295 8.522 -0.227 RESID 78 (S): N 116.896 116.896 118.732 -1.836 RESID 78 (S): HA 4.182 4.182 4.684 -0.502 RESID 78 (S): CA 60.064 60.064 59.361 0.703 RESID 78 (S): CB 63.122 63.122 63.618 -0.496 RESID 78 (S): H 7.585 7.585 8.770 -1.185 RESID 79 (N): N 118.100 118.100 118.122 -0.022 RESID 79 (N): HA 4.631 4.631 4.908 -0.277 RESID 79 (N): C 172.700 172.700 173.555 -0.855 RESID 79 (N): CA 52.850 52.850 53.154 -0.304 RESID 79 (N): CB 37.796 37.796 39.678 -1.882 RESID 79 (N): H 8.609 8.609 8.199 0.410 RESID 80 (D): N 118.603 118.603 120.360 -1.757 RESID 80 (D): HA 4.774 4.774 4.810 -0.036 RESID 80 (D): C 174.900 174.900 177.975 -3.075 RESID 80 (D): CA 52.802 52.802 53.506 -0.704 RESID 80 (D): CB 47.221 47.221 41.985 5.236 RESID 80 (D): H 7.549 7.549 7.685 -0.136 RESID 81 (L): N 129.094 129.094 121.302 7.792 RESID 81 (L): HA 4.109 4.109 4.385 -0.276 RESID 81 (L): C 177.800 177.800 177.551 0.249 RESID 81 (L): CA 57.666 57.666 56.926 0.740 RESID 81 (L): CB 42.026 42.026 41.560 0.466 RESID 81 (L): H 8.411 8.411 9.040 -0.629 RESID 82 (L): N 118.601 118.601 121.443 -2.842 RESID 82 (L): HA 3.464 3.464 4.314 -0.850 RESID 82 (L): C 178.100 178.100 178.051 0.049 RESID 82 (L): CA 57.811 57.811 55.974 1.837 RESID 82 (L): CB 42.416 42.416 41.161 1.255 RESID 82 (L): H 9.777 9.777 8.304 1.473 RESID 83 (G): N 105.800 105.800 105.354 0.446 RESID 83 (G): C 176.900 176.900 175.760 1.140 RESID 83 (G): CA 47.554 47.554 46.346 1.208 RESID 83 (G): H 7.592 7.592 7.795 -0.203 RESID 84 (D): N 123.089 123.089 122.101 0.988 RESID 84 (D): HA 4.282 4.282 4.480 -0.198 RESID 84 (D): C 178.600 178.600 177.265 1.335 RESID 84 (D): CA 56.580 56.580 56.794 -0.214 RESID 84 (D): CB 39.895 39.895 40.621 -0.726 RESID 84 (D): H 7.366 7.366 8.303 -0.937 RESID 85 (L): N 118.800 118.800 118.358 0.442 RESID 85 (L): HA 3.987 3.987 3.974 0.013 RESID 85 (L): C 178.900 178.900 178.279 0.621 RESID 85 (L): CA 56.984 56.984 56.889 0.095 RESID 85 (L): CB 41.221 41.221 41.968 -0.747 RESID 85 (L): H 7.981 7.981 7.373 0.608 RESID 86 (F): N 117.812 117.812 115.720 2.092 RESID 86 (F): HA 4.402 4.402 4.278 0.124 RESID 86 (F): C 176.400 176.400 177.279 -0.879 RESID 86 (F): CA 55.833 55.833 59.270 -3.437 RESID 86 (F): CB 37.328 37.328 39.367 -2.039 RESID 86 (F): H 8.531 8.531 7.631 0.900 RESID 87 (G): N 107.899 107.899 107.490 0.409 RESID 87 (G): C 173.800 173.800 174.076 -0.276 RESID 87 (G): CA 45.887 45.887 45.632 0.255 RESID 87 (G): H 8.150 8.150 8.040 0.110 RESID 88 (V): N 108.596 108.596 113.629 -5.033 RESID 88 (V): HA 4.897 4.897 4.817 0.080 RESID 88 (V): C 174.100 174.100 174.268 -0.168 RESID 88 (V): CA 56.703 56.703 58.184 -1.481 RESID 88 (V): CB 34.799 34.799 33.610 1.189 RESID 88 (V): H 7.073 7.073 7.546 -0.473 RESID 89 (P): HA 4.342 4.342 4.535 -0.193 RESID 89 (P): CA 62.880 62.880 64.867 -1.987 RESID 89 (P): CB 31.620 31.620 32.003 -0.383 RESID 90 (S): N 110.799 110.799 114.169 -3.370 RESID 90 (S): HA 5.362 5.362 4.711 0.651 RESID 90 (S): C 172.300 172.300 173.104 -0.804 RESID 90 (S): CA 56.470 56.470 56.810 -0.340 RESID 90 (S): CB 64.481 64.481 64.978 -0.497 RESID 90 (S): H 7.115 7.115 7.582 -0.467 RESID 91 (F): N 112.909 112.909 120.473 -7.564 RESID 91 (F): HA 4.761 4.761 4.824 -0.063 RESID 91 (F): C 171.600 171.600 174.532 -2.932 RESID 91 (F): CA 56.549 56.549 55.638 0.911 RESID 91 (F): CB 39.765 39.765 40.934 -1.169 RESID 91 (F): H 8.008 8.008 7.640 0.368 RESID 92 (S): N 113.293 113.293 119.385 -6.092 RESID 92 (S): HA 5.184 5.184 4.498 0.686 RESID 92 (S): C 177.900 177.900 175.626 2.274 RESID 92 (S): CA 55.256 55.256 57.955 -2.699 RESID 92 (S): CB 63.592 63.592 62.103 1.489 RESID 92 (S): H 8.708 8.708 8.886 -0.178 RESID 93 (V): N 121.309 121.309 123.964 -2.655 RESID 93 (V): HA 4.306 4.306 3.816 0.490 RESID 93 (V): C 173.760 173.760 175.282 -1.522 RESID 93 (V): CA 63.973 63.973 65.745 -1.772 RESID 93 (V): CB 31.402 31.402 31.985 -0.583 RESID 93 (V): H 8.879 8.879 8.020 0.859 RESID 94 (K): N 113.118 113.118 112.856 0.262 RESID 94 (K): HA 4.380 4.380 4.016 0.364 RESID 94 (K): C 177.300 177.300 176.680 0.620 RESID 94 (K): CA 55.036 55.036 57.027 -1.991 RESID 94 (K): CB 32.231 32.231 31.891 0.340 RESID 94 (K): H 7.836 7.836 8.178 -0.342 RESID 95 (E): N 119.700 119.700 121.750 -2.050 RESID 95 (E): HA 4.485 4.485 4.454 0.031 RESID 95 (E): C 176.100 176.100 176.321 -0.221 RESID 95 (E): CA 54.586 54.586 54.782 -0.196 RESID 95 (E): CB 27.942 27.942 27.754 0.188 RESID 95 (E): H 6.901 6.901 7.985 -1.084 RESID 96 (H): N 121.512 121.512 120.350 1.162 RESID 96 (H): HA 4.357 4.357 4.131 0.226 RESID 96 (H): C 177.300 177.300 177.090 0.210 RESID 96 (H): CA 58.495 58.495 60.731 -2.236 RESID 96 (H): CB 30.965 30.965 29.718 1.247 RESID 96 (H): H 7.568 7.568 6.803 0.765 RESID 97 (R): N 120.300 120.300 118.916 1.384 RESID 97 (R): HA 3.888 3.888 4.025 -0.137 RESID 97 (R): C 177.800 177.800 177.470 0.330 RESID 97 (R): CA 57.432 57.432 59.261 -1.829 RESID 97 (R): CB 25.850 25.850 29.785 -3.935 RESID 98 (K): N 120.600 120.600 119.714 0.886 RESID 98 (K): C 178.500 178.500 179.156 -0.656 RESID 98 (K): CA 60.070 60.070 59.420 0.650 RESID 98 (K): CB 31.820 31.820 32.904 -1.084 RESID 98 (K): H 7.741 7.741 8.107 -0.366 RESID 99 (I): N 119.394 119.394 119.053 0.341 RESID 99 (I): HA 3.017 3.017 3.904 -0.887 RESID 99 (I): C 177.000 177.000 178.227 -1.227 RESID 99 (I): CA 65.864 65.864 65.290 0.574 RESID 99 (I): CB 37.684 37.684 37.522 0.162 RESID 99 (I): H 7.585 7.585 7.863 -0.278 RESID 100 (Y): N 121.894 121.894 120.222 1.672 RESID 100 (Y): HA 3.193 3.193 4.203 -1.010 RESID 100 (Y): C 176.500 176.500 178.302 -1.802 RESID 100 (Y): CA 63.706 63.706 62.365 1.341 RESID 100 (Y): CB 37.142 37.142 37.670 -0.528 RESID 100 (Y): H 8.430 8.430 8.842 -0.412 RESID 101 (T): N 113.693 113.693 113.252 0.441 RESID 101 (T): HA 3.805 3.805 4.239 -0.434 RESID 101 (T): C 176.100 176.100 175.744 0.356 RESID 101 (T): CA 67.003 67.003 66.908 0.095 RESID 101 (T): CB 68.496 68.496 68.542 -0.046 RESID 101 (T): H 8.232 8.232 8.284 -0.052 RESID 102 (M): N 119.500 119.500 118.045 1.455 RESID 102 (M): C 178.000 178.000 178.673 -0.673 RESID 102 (M): CA 59.360 59.360 57.253 2.107 RESID 102 (M): CB 31.110 31.110 32.056 -0.946 RESID 102 (M): H 7.461 7.461 7.601 -0.140 RESID 103 (I): N 120.103 120.103 120.260 -0.157 RESID 103 (I): HA 3.163 3.163 3.526 -0.363 RESID 103 (I): C 178.700 178.700 178.283 0.417 RESID 103 (I): CA 66.114 66.114 65.016 1.098 RESID 103 (I): CB 37.384 37.384 37.500 -0.116 RESID 103 (I): H 7.824 7.824 8.010 -0.186 RESID 104 (Y): N 119.500 119.500 118.142 1.358 RESID 104 (Y): HA 4.066 4.066 4.333 -0.267 RESID 104 (Y): C 177.300 177.300 175.582 1.718 RESID 104 (Y): CA 60.505 60.505 59.958 0.547 RESID 104 (Y): CB 37.643 37.643 38.576 -0.933 RESID 104 (Y): H 8.694 8.694 8.695 -0.001 RESID 105 (R): N 114.400 114.400 117.209 -2.809 RESID 105 (R): HA 4.237 4.237 4.085 0.151 RESID 105 (R): C 176.500 176.500 175.758 0.742 RESID 105 (R): CA 58.128 58.128 55.378 2.750 RESID 105 (R): CB 30.266 30.266 30.666 -0.400 RESID 105 (R): H 6.713 6.713 7.485 -0.772 RESID 106 (N): N 116.011 116.011 118.056 -2.045 RESID 106 (N): HA 4.834 4.834 4.777 0.057 RESID 106 (N): C 171.800 171.800 173.480 -1.680 RESID 106 (N): CA 53.484 53.484 52.839 0.645 RESID 106 (N): CB 41.946 41.946 40.465 1.481 RESID 106 (N): H 8.396 8.396 7.955 0.441 RESID 107 (L): N 115.594 115.594 116.271 -0.677 RESID 107 (L): HA 4.779 4.779 4.838 -0.059 RESID 107 (L): C 173.500 173.500 174.799 -1.299 RESID 107 (L): CA 54.230 54.230 52.847 1.383 RESID 107 (L): CB 45.490 45.490 43.464 2.026 RESID 107 (L): H 7.551 7.551 7.267 0.284 RESID 108 (V): N 117.493 117.493 121.254 -3.761 RESID 108 (V): HA 4.314 4.314 4.336 -0.022 RESID 108 (V): C 175.100 175.100 175.066 0.034 RESID 108 (V): CA 60.620 60.620 61.371 -0.751 RESID 108 (V): CB 34.322 34.322 30.901 3.421 RESID 108 (V): H 7.906 7.906 8.530 -0.624 RESID 109 (V): N 128.100 128.100 122.643 5.457 RESID 109 (V): HA 3.979 3.979 4.065 -0.086 RESID 109 (V): C 176.000 176.000 175.973 0.027 RESID 109 (V): CA 63.319 63.319 62.909 0.410 RESID 109 (V): CB 31.909 31.909 31.555 0.354 RESID 109 (V): H 8.740 8.740 8.444 0.296 RESID 110 (V): N 127.704 127.704 127.575 0.129 RESID 110 (V): HA 3.785 3.785 3.910 -0.125 RESID 110 (V): C 175.300 175.300 176.149 -0.849 RESID 110 (V): CB 31.890 31.890 32.087 -0.197 RESID 110 (V): H 8.283 8.283 8.781 -0.498 RESID 111 (N): N 122.500 122.500 116.694 5.806 RESID 111 (N): HA 4.626 4.626 4.991 -0.365 RESID 111 (N): C 174.728 174.728 173.140 1.588 RESID 111 (N): CA 52.818 52.818 52.909 -0.091 RESID 111 (N): CB 38.664 38.664 41.629 -2.965 RESID 111 (N): H 8.488 8.488 8.198 0.290 RESID 112 (Q): N 121.700 121.700 119.911 1.789 RESID 112 (Q): HA 4.194 4.194 4.679 -0.485 RESID 112 (Q): C 175.600 175.600 174.792 0.808 RESID 112 (Q): CA 55.958 55.958 54.930 1.028 RESID 112 (Q): CB 29.975 29.975 31.462 -1.487 RESID 112 (Q): H 8.366 8.366 8.267 0.099 RESID 113 (Q): N 122.200 122.200 120.264 1.936 RESID 113 (Q): C 176.200 176.200 175.681 0.519 RESID 113 (Q): CA 56.500 56.500 55.517 0.983 RESID 113 (Q): CB 30.030 30.030 30.296 -0.266 RESID 113 (Q): H 8.331 8.331 8.593 -0.262 RESID 115 (S): N 116.889 116.889 114.592 2.297 RESID 115 (S): HA 4.392 4.392 4.735 -0.343 RESID 115 (S): C 174.412 174.412 173.939 0.473 RESID 115 (S): CA 57.837 57.837 58.186 -0.349 RESID 115 (S): CB 63.574 63.574 64.017 -0.443 RESID 115 (S): H 8.302 8.302 8.190 0.112 RESID 116 (S): N 118.000 118.000 115.735 2.265 RESID 116 (S): HA 4.381 4.381 4.634 -0.253 RESID 116 (S): C 174.100 174.100 172.285 1.815 RESID 116 (S): CA 58.062 58.062 57.442 0.620 RESID 116 (S): CB 63.460 63.460 64.769 -1.309 RESID 116 (S): H 8.350 8.350 7.652 0.698 RESID 117 (D): N 122.400 122.400 121.759 0.641 RESID 117 (D): HA 4.551 4.551 4.956 -0.405 RESID 117 (D): C 176.200 176.200 175.389 0.811 RESID 117 (D): CA 54.140 54.140 54.051 0.089 RESID 117 (D): CB 40.980 40.980 41.232 -0.252 RESID 117 (D): H 8.274 8.274 8.612 -0.338 RESID 118 (S): N 116.593 116.593 117.552 -0.959 RESID 118 (S): HA 4.296 4.296 4.617 -0.321 RESID 118 (S): C 175.000 175.000 174.647 0.353 RESID 118 (S): CA 58.660 58.660 58.556 0.104 RESID 118 (S): CB 63.550 63.550 64.564 -1.014 RESID 118 (S): H 8.210 8.210 8.914 -0.704 RESID 119 (G): N 110.896 110.896 111.347 -0.451 RESID 119 (G): C 174.100 174.100 173.916 0.184 RESID 119 (G): CA 45.180 45.180 45.138 0.042 RESID 119 (G): H 8.376 8.376 8.498 -0.122 RESID 120 (T): N 113.503 113.503 112.458 1.045 RESID 120 (T): HA 4.255 4.255 4.691 -0.436 RESID 120 (T): C 174.385 174.385 174.015 0.370 RESID 120 (T): CA 61.490 61.490 60.790 0.700 RESID 120 (T): CB 69.690 69.690 71.041 -1.351 RESID 120 (T): H 7.932 7.932 7.805 0.127 RESID 121 (S): N 118.800 118.800 114.945 3.855 RESID 121 (S): HA 4.354 4.354 4.774 -0.420 RESID 121 (S): C 174.120 174.120 173.884 0.236 RESID 121 (S): CA 57.876 57.876 57.342 0.534 RESID 121 (S): CB 63.650 63.650 64.265 -0.615 RESID 121 (S): H 8.284 8.284 8.205 0.079 RESID 122 (V): N 121.801 121.801 120.807 0.994 RESID 122 (V): HA 4.070 4.070 4.540 -0.470 RESID 122 (V): C 175.900 175.900 174.217 1.683 RESID 122 (V): CA 61.859 61.859 60.996 0.863 RESID 122 (V): CB 32.315 32.315 34.388 -2.072 RESID 122 (V): H 8.131 8.131 9.107 -0.976 RESID 123 (S): N 119.593 119.593 120.619 -1.026 RESID 123 (S): HA 4.331 4.331 5.125 -0.794 RESID 123 (S): C 174.000 174.000 173.082 0.918 RESID 123 (S): CA 57.780 57.780 57.378 0.402 RESID 123 (S): CB 63.720 63.720 66.704 -2.984 RESID 123 (S): H 8.277 8.277 8.482 -0.205 RESID 124 (E): N 123.501 123.501 120.488 3.013 RESID 124 (E): HA 4.186 4.186 4.572 -0.386 RESID 124 (E): C 175.060 175.060 175.312 -0.252 RESID 124 (E): CA 56.200 56.200 55.298 0.902 RESID 124 (E): CB 30.270 30.270 31.134 -0.864 RESID 124 (E): H 8.378 8.378 8.818 -0.440 N HA C CA CB H RESID 3 (N): 5.003 ----- ----- ----- ----- 0.014 RESID 6 (M): -1.014 ----- ----- -12.101 -5.896 -0.924 RESID 7 (S): 4.050 -0.584 4.158 0.480 -2.466 0.323 RESID 8 (V): 12.065 0.377 6.635 -7.422 12.063 -0.350 RESID 9 (P): ----- -0.478 0.146 ----- ----- ----- RESID 10 (T): 0.350 -0.258 -1.571 -2.463 0.314 -0.237 RESID 11 (D): 0.721 -0.250 -1.056 -0.387 -0.547 -0.282 RESID 12 (G): 1.318 ----- -0.717 -0.259 ----- -0.694 RESID 13 (A): -0.779 0.145 2.103 0.489 0.482 0.727 RESID 14 (V): -0.720 0.119 -0.976 0.200 0.210 -0.508 RESID 15 (T): 4.948 0.195 -0.070 -1.034 0.493 0.051 RESID 16 (T): -0.043 0.600 -0.016 -3.898 -3.797 0.298 RESID 17 (S): 5.979 -0.279 ----- -1.099 -1.588 -0.462 RESID 18 (Q): 1.794 -0.480 -0.435 0.432 -0.580 0.488 RESID 19 (I): 2.713 -0.187 0.223 -4.571 1.898 -1.463 RESID 21 (A): 6.866 -0.077 1.341 0.876 -0.550 0.135 RESID 22 (S): -0.827 -0.357 2.956 0.653 -1.809 0.562 RESID 23 (E): 5.244 -0.424 2.724 2.211 -1.620 -1.101 RESID 24 (Q): 2.040 -0.118 -0.077 3.116 -0.473 -0.386 RESID 25 (E): -5.906 0.156 -0.392 -0.829 2.187 -0.902 RESID 26 (T): -1.937 -0.665 -0.911 3.120 -0.498 -0.461 RESID 27 (L): -1.473 0.466 1.517 -1.250 -0.465 -0.498 RESID 28 (V): -4.140 -0.315 -0.759 -0.057 1.255 0.738 RESID 29 (R): -4.491 0.553 0.708 -0.450 0.771 1.334 RESID 33 (L): -0.621 -0.231 -0.543 1.673 -1.161 0.539 RESID 34 (L): -2.724 -0.005 -1.050 -1.486 -0.867 -0.632 RESID 35 (L): 7.337 -0.572 -1.330 1.267 1.013 0.307 RESID 36 (K): -2.084 -0.374 0.981 0.453 -1.037 -0.502 RESID 37 (L): 0.390 -0.290 1.593 0.975 -0.961 -0.180 RESID 38 (L): 4.995 -0.321 0.295 -0.103 -1.419 0.498 RESID 39 (K): -1.325 0.054 2.447 0.317 -2.545 1.033 RESID 40 (S): 4.823 -0.113 -0.882 1.145 -0.794 -0.213 RESID 41 (V): -4.147 0.324 -1.737 -2.565 -1.605 -0.214 RESID 42 (G): -1.034 ----- 0.770 0.220 ----- -0.158 RESID 43 (A): -0.764 0.422 0.936 1.041 1.050 -0.605 RESID 44 (Q): -5.474 ----- ----- ----- ----- 0.590 RESID 45 (K): -4.499 ----- ----- ----- ----- -0.804 RESID 46 (D): ----- 0.154 ----- -0.619 ----- ----- RESID 47 (T): 2.586 0.478 -0.893 -0.447 -0.087 -0.497 RESID 48 (Y): -1.471 -0.422 -0.392 1.478 3.938 0.071 RESID 49 (T): -2.220 0.383 2.394 0.666 0.131 0.041 RESID 50 (M): -0.301 0.124 0.744 -2.032 -2.661 -1.205 RESID 51 (K): -3.427 -0.130 0.266 0.772 0.224 0.523 RESID 52 (E): 0.560 0.532 0.163 -0.013 2.115 -0.465 RESID 53 (V): 0.143 -0.616 -0.499 0.514 -0.706 -0.503 RESID 54 (L): 3.294 -0.371 -0.844 -1.764 -0.458 0.303 RESID 55 (F): -0.816 -0.111 1.163 -0.743 -0.701 -0.156 RESID 56 (Y): 2.382 -0.196 0.039 1.700 1.561 0.662 RESID 57 (L): 0.240 -0.077 -0.917 -0.373 0.850 0.477 RESID 58 (G): 0.714 ----- -0.996 0.111 ----- -0.037 RESID 59 (Q): -2.132 -0.164 1.543 -0.371 0.529 -0.740 RESID 60 (Y): 2.294 -0.397 -1.859 1.027 -0.170 0.486 RESID 61 (I): 0.585 -0.200 -0.134 0.602 0.635 0.688 RESID 62 (M): -2.911 0.084 2.035 -1.428 -1.943 0.404 RESID 63 (T): 4.613 -0.299 -0.038 1.045 -0.399 0.478 RESID 64 (K): -0.815 -0.302 -1.588 -0.326 -1.861 -0.279 RESID 65 (R): -0.604 -0.494 -0.880 -0.448 -0.864 -0.303 RESID 66 (L): -0.839 0.223 -2.023 -2.113 -0.470 0.260 RESID 67 (Y): 0.314 0.310 -1.829 0.070 3.191 -0.571 RESID 68 (D): 0.771 ----- 0.470 -0.944 0.527 -0.650 RESID 69 (E): 2.586 -0.789 0.334 3.982 0.205 0.099 RESID 70 (K): -5.797 0.341 -0.795 -1.404 0.064 -0.374 RESID 71 (Q): 0.986 0.300 -1.304 -2.816 -0.574 -0.127 RESID 72 (Q): 2.118 -0.211 0.426 3.286 -3.642 0.362 RESID 74 (I): -0.901 0.588 -0.228 -4.048 -0.816 ----- RESID 75 (V): 3.579 -0.807 0.662 1.374 -3.337 0.877 RESID 76 (Y): 1.439 -0.854 -1.122 0.967 -3.529 0.315 RESID 77 (C): -0.311 0.073 -0.747 -3.515 -1.536 -0.227 RESID 78 (S): -1.836 -0.502 ----- 0.703 -0.496 -1.185 RESID 79 (N): -0.022 -0.277 -0.855 -0.304 -1.882 0.410 RESID 80 (D): -1.757 -0.036 -3.075 -0.704 5.236 -0.136 RESID 81 (L): 7.792 -0.276 0.249 0.740 0.466 -0.629 RESID 82 (L): -2.842 -0.850 0.049 1.837 1.255 1.473 RESID 83 (G): 0.446 ----- 1.140 1.208 ----- -0.203 RESID 84 (D): 0.988 -0.198 1.335 -0.214 -0.726 -0.937 RESID 85 (L): 0.442 0.013 0.621 0.095 -0.747 0.608 RESID 86 (F): 2.092 0.124 -0.879 -3.437 -2.039 0.900 RESID 87 (G): 0.409 ----- -0.276 0.255 ----- 0.110 RESID 88 (V): -5.033 0.080 -0.168 -1.481 1.189 -0.473 RESID 89 (P): ----- -0.193 ----- -1.987 -0.383 ----- RESID 90 (S): -3.370 0.651 -0.804 -0.340 -0.497 -0.467 RESID 91 (F): -7.564 -0.063 -2.932 0.911 -1.169 0.368 RESID 92 (S): -6.092 0.686 2.274 -2.699 1.489 -0.178 RESID 93 (V): -2.655 0.490 -1.522 -1.772 -0.583 0.859 RESID 94 (K): 0.262 0.364 0.620 -1.991 0.340 -0.342 RESID 95 (E): -2.050 0.031 -0.221 -0.196 0.188 -1.084 RESID 96 (H): 1.162 0.226 0.210 -2.236 1.247 0.765 RESID 97 (R): 1.384 -0.137 0.330 -1.829 -3.935 ----- RESID 98 (K): 0.886 ----- -0.656 0.650 -1.084 -0.366 RESID 99 (I): 0.341 -0.887 -1.227 0.574 0.162 -0.278 RESID 100 (Y): 1.672 -1.010 -1.802 1.341 -0.528 -0.412 RESID 101 (T): 0.441 -0.434 0.356 0.095 -0.046 -0.052 RESID 102 (M): 1.455 ----- -0.673 2.107 -0.946 -0.140 RESID 103 (I): -0.157 -0.363 0.417 1.098 -0.116 -0.186 RESID 104 (Y): 1.358 -0.267 1.718 0.547 -0.933 -0.001 RESID 105 (R): -2.809 0.151 0.742 2.750 -0.400 -0.772 RESID 106 (N): -2.045 0.057 -1.680 0.645 1.481 0.441 RESID 107 (L): -0.677 -0.059 -1.299 1.383 2.026 0.284 RESID 108 (V): -3.761 -0.022 0.034 -0.751 3.421 -0.624 RESID 109 (V): 5.457 -0.086 0.027 0.410 0.354 0.296 RESID 110 (V): 0.129 -0.125 -0.849 ----- -0.197 -0.498 RESID 111 (N): 5.806 -0.365 1.588 -0.091 -2.965 0.290 RESID 112 (Q): 1.789 -0.485 0.808 1.028 -1.487 0.099 RESID 113 (Q): 1.936 ----- 0.519 0.983 -0.266 -0.262 RESID 115 (S): 2.297 -0.343 0.473 -0.349 -0.443 0.112 RESID 116 (S): 2.265 -0.253 1.815 0.620 -1.309 0.698 RESID 117 (D): 0.641 -0.405 0.811 0.089 -0.252 -0.338 RESID 118 (S): -0.959 -0.321 0.353 0.104 -1.014 -0.704 RESID 119 (G): -0.451 ----- 0.184 0.042 ----- -0.122 RESID 120 (T): 1.045 -0.436 0.370 0.700 -1.351 0.127 RESID 121 (S): 3.855 -0.420 0.236 0.534 -0.615 0.079 RESID 122 (V): 0.994 -0.470 1.683 0.863 -2.072 -0.976 RESID 123 (S): -1.026 -0.794 0.918 0.402 -2.984 -0.205 RESID 124 (E): 3.013 -0.386 -0.252 0.902 -0.864 -0.440 DATA CS_STAT_INFO N RMS: 3.214 ppm Count: 112 Average Difference: -0.396 +/- 3.203 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 110 Average Difference: 0.131 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 1.398 ppm Count: 106 Average Difference: -0.103 +/- 1.400 ppm DATA CS_STAT_INFO CA RMS: 2.049 ppm Count: 109 Average Difference: 0.219 +/- 2.047 ppm DATA CS_STAT_INFO CB RMS: 2.077 ppm Count: 103 Average Difference: 0.313 +/- 2.063 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 110 Average Difference: 0.079 +/- 0.567 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (C): N 123.192 123.192 120.743 2.449 RESID 2 (C): H 8.252 8.252 8.178 0.074 RESID 3 (N): N 123.749 123.749 118.977 4.772 RESID 3 (N): H 8.128 8.128 8.697 -0.569 RESID 6 (M): N 119.009 119.009 118.846 0.163 RESID 6 (M): CA 43.265 43.265 55.484 -12.219 RESID 6 (M): CB 27.431 27.431 34.348 -6.917 RESID 6 (M): H 7.099 7.099 8.375 -1.276 RESID 7 (S): N 119.000 119.000 114.788 4.212 RESID 7 (S): HA 4.337 4.337 4.659 -0.322 RESID 7 (S): C 177.600 177.600 173.281 4.319 RESID 7 (S): CA 57.850 57.850 57.394 0.456 RESID 7 (S): CB 63.720 63.720 64.931 -1.211 RESID 7 (S): H 8.246 8.246 7.788 0.458 RESID 8 (V): N 126.800 126.800 122.395 4.405 RESID 8 (V): HA 4.290 4.290 4.517 -0.227 RESID 8 (V): C 180.600 180.600 175.257 5.343 RESID 8 (V): CA 55.790 55.790 59.538 -3.748 RESID 8 (V): CB 41.860 41.860 32.428 9.432 RESID 8 (V): H 7.988 7.988 8.410 -0.422 RESID 9 (P): HA 4.351 4.351 4.714 -0.363 RESID 9 (P): C 176.757 176.757 176.406 0.351 RESID 10 (T): N 113.463 113.463 111.812 1.651 RESID 10 (T): HA 4.235 4.235 4.430 -0.195 RESID 10 (T): C 174.000 174.000 174.683 -0.683 RESID 10 (T): CA 61.265 61.265 63.266 -2.001 RESID 10 (T): CB 69.466 69.466 69.092 0.374 RESID 10 (T): H 8.109 8.109 8.122 -0.013 RESID 11 (D): N 122.009 122.009 121.658 0.351 RESID 11 (D): HA 4.423 4.423 4.620 -0.197 RESID 11 (D): C 175.900 175.900 176.580 -0.680 RESID 11 (D): CA 54.245 54.245 53.482 0.763 RESID 11 (D): CB 40.957 40.957 40.514 0.443 RESID 11 (D): H 8.180 8.180 8.013 0.167 RESID 12 (G): N 108.549 108.549 108.767 -0.218 RESID 12 (G): C 171.700 171.700 172.823 -1.123 RESID 12 (G): CA 44.481 44.481 45.354 -0.873 RESID 12 (G): H 7.409 7.409 7.879 -0.470 RESID 13 (A): N 119.600 119.600 123.263 -3.663 RESID 13 (A): HA 4.302 4.302 3.520 0.782 RESID 13 (A): C 176.400 176.400 174.195 2.205 RESID 13 (A): CA 51.676 51.676 50.190 1.486 RESID 13 (A): CB 20.646 20.646 20.683 -0.037 RESID 13 (A): H 7.288 7.288 6.717 0.571 RESID 14 (V): N 118.098 118.098 117.872 0.226 RESID 14 (V): HA 4.548 4.548 4.353 0.195 RESID 14 (V): C 174.300 174.300 174.957 -0.657 RESID 14 (V): CA 60.637 60.637 60.648 -0.011 RESID 14 (V): CB 34.173 34.173 33.046 1.127 RESID 14 (V): H 8.091 8.091 8.414 -0.323 RESID 15 (T): N 116.900 116.900 116.664 0.236 RESID 15 (T): HA 4.750 4.750 4.620 0.130 RESID 15 (T): C 173.364 173.364 173.506 -0.142 RESID 15 (T): CA 60.011 60.011 61.301 -1.290 RESID 15 (T): CB 71.125 71.125 70.636 0.489 RESID 15 (T): H 8.303 8.303 8.382 -0.079 RESID 16 (T): N 116.004 116.004 117.674 -1.670 RESID 16 (T): HA 4.678 4.678 4.132 0.546 RESID 16 (T): C 173.665 173.665 173.428 0.237 RESID 16 (T): CA 57.028 57.028 60.764 -3.736 RESID 16 (T): CB 67.263 67.263 71.766 -4.503 RESID 16 (T): H 8.352 8.352 8.199 0.153 RESID 17 (S): N 121.926 121.926 116.384 5.542 RESID 17 (S): HA 4.440 4.440 4.701 -0.261 RESID 17 (S): CA 58.639 58.639 59.331 -0.692 RESID 17 (S): CB 63.087 63.087 64.642 -1.555 RESID 17 (S): H 8.566 8.566 8.872 -0.306 RESID 18 (Q): N 121.238 121.238 118.800 2.438 RESID 18 (Q): HA 3.948 3.948 4.396 -0.448 RESID 18 (Q): C 174.237 174.237 174.744 -0.507 RESID 18 (Q): CA 57.485 57.485 57.670 -0.185 RESID 18 (Q): CB 29.687 29.687 30.339 -0.652 RESID 18 (Q): H 9.115 9.115 8.736 0.379 RESID 19 (I): N 117.894 117.894 115.677 2.217 RESID 19 (I): HA 4.330 4.330 4.482 -0.152 RESID 19 (I): C 173.200 173.200 172.657 0.543 RESID 19 (I): CA 54.716 54.716 58.033 -3.317 RESID 19 (I): CB 40.058 40.058 38.683 1.375 RESID 19 (I): H 6.487 6.487 7.836 -1.349 RESID 21 (A): N 128.900 128.900 121.505 7.395 RESID 21 (A): HA 3.890 3.890 3.885 0.005 RESID 21 (A): C 180.600 180.600 179.112 1.488 RESID 21 (A): CA 55.908 55.908 55.498 0.410 RESID 21 (A): CB 17.767 17.767 17.812 -0.045 RESID 21 (A): H 8.867 8.867 8.762 0.105 RESID 22 (S): N 111.315 111.315 110.718 0.597 RESID 22 (S): HA 3.787 3.787 4.070 -0.283 RESID 22 (S): C 178.400 178.400 175.504 2.896 RESID 22 (S): CA 61.138 61.138 61.140 -0.002 RESID 22 (S): CB 60.854 60.854 62.453 -1.599 RESID 22 (S): H 8.752 8.752 8.617 0.135 RESID 23 (E): N 122.700 122.700 116.357 6.343 RESID 23 (E): HA 4.008 4.008 4.318 -0.310 RESID 23 (E): C 179.100 179.100 177.394 1.706 RESID 23 (E): CA 58.515 58.515 57.189 1.326 RESID 23 (E): CB 29.358 29.358 30.382 -1.024 RESID 23 (E): H 6.949 6.949 7.440 -0.491 RESID 24 (Q): N 118.007 118.007 116.333 1.674 RESID 24 (Q): HA 4.473 4.473 4.482 -0.009 RESID 24 (Q): C 175.200 175.200 176.337 -1.137 RESID 24 (Q): CA 57.851 57.851 54.452 3.399 RESID 24 (Q): CB 29.025 29.025 28.648 0.377 RESID 24 (Q): H 7.419 7.419 7.889 -0.470 RESID 25 (E): N 114.406 114.406 123.087 -8.681 RESID 25 (E): HA 4.296 4.296 4.311 -0.015 RESID 25 (E): C 175.500 175.500 175.226 0.274 RESID 25 (E): CA 54.850 54.850 55.711 -0.861 RESID 25 (E): CB 29.660 29.660 28.117 1.543 RESID 25 (E): H 7.148 7.148 8.492 -1.344 RESID 26 (T): N 116.297 116.297 116.703 -0.406 RESID 26 (T): HA 3.808 3.808 4.586 -0.778 RESID 26 (T): C 172.700 172.700 173.252 -0.552 RESID 26 (T): CA 64.750 64.750 61.411 3.339 RESID 26 (T): CB 69.899 69.899 70.051 -0.152 RESID 26 (T): H 7.178 7.178 8.216 -1.038 RESID 27 (L): N 128.394 128.394 129.990 -1.596 RESID 27 (L): HA 4.774 4.774 4.253 0.521 RESID 27 (L): C 176.600 176.600 175.093 1.507 RESID 27 (L): CA 54.566 54.566 55.858 -1.292 RESID 27 (L): CB 42.977 42.977 42.972 0.005 RESID 27 (L): H 8.381 8.381 8.981 -0.600 RESID 28 (V): N 117.407 117.407 121.854 -4.447 RESID 28 (V): HA 5.108 5.108 5.423 -0.315 RESID 28 (V): C 173.600 173.600 174.475 -0.875 RESID 28 (V): CA 58.968 58.968 59.083 -0.115 RESID 28 (V): CB 36.828 36.828 35.673 1.155 RESID 28 (V): H 9.682 9.682 8.861 0.821 RESID 29 (R): N 121.300 121.300 123.949 -2.649 RESID 29 (R): HA 5.236 5.236 4.710 0.526 RESID 29 (R): C 174.700 174.700 173.988 0.712 RESID 29 (R): CA 52.103 52.103 52.927 -0.824 RESID 29 (R): CB 32.119 32.119 31.180 0.939 RESID 29 (R): H 9.164 9.164 8.144 1.020 RESID 33 (L): N 118.497 118.497 121.150 -2.653 RESID 33 (L): HA 4.063 4.063 4.181 -0.118 RESID 33 (L): C 178.140 178.140 178.444 -0.304 RESID 33 (L): CA 57.855 57.855 57.290 0.565 RESID 33 (L): CB 41.146 41.146 41.594 -0.448 RESID 33 (L): H 8.807 8.807 8.464 0.343 RESID 34 (L): N 118.106 118.106 120.573 -2.467 RESID 34 (L): HA 3.927 3.927 3.945 -0.018 RESID 34 (L): C 177.700 177.700 178.873 -1.173 RESID 34 (L): CA 56.526 56.526 58.084 -1.558 RESID 34 (L): CB 40.401 40.401 41.200 -0.798 RESID 34 (L): H 7.298 7.298 7.673 -0.375 RESID 35 (L): N 119.900 119.900 112.862 7.038 RESID 35 (L): HA 3.682 3.682 4.226 -0.544 RESID 35 (L): C 177.500 177.500 178.950 -1.450 RESID 35 (L): CA 57.820 57.820 56.924 0.896 RESID 35 (L): CB 41.257 41.257 40.345 0.912 RESID 35 (L): H 8.521 8.521 8.303 0.218 RESID 36 (K): N 118.000 118.000 119.477 -1.477 RESID 36 (K): HA 3.727 3.727 4.144 -0.417 RESID 36 (K): C 179.100 179.100 178.602 0.498 RESID 36 (K): CA 59.338 59.338 58.822 0.516 RESID 36 (K): CB 31.912 31.912 32.854 -0.942 RESID 36 (K): H 7.824 7.824 8.260 -0.436 RESID 37 (L): N 120.701 120.701 121.066 -0.365 RESID 37 (L): HA 3.668 3.668 4.202 -0.534 RESID 37 (L): C 180.200 180.200 178.399 1.801 RESID 37 (L): CA 59.088 59.088 57.868 1.220 RESID 37 (L): CB 40.927 40.927 41.260 -0.333 RESID 37 (L): H 7.230 7.230 7.613 -0.383 RESID 38 (L): N 120.600 120.600 116.441 4.159 RESID 38 (L): HA 3.460 3.460 3.951 -0.491 RESID 38 (L): C 178.900 178.900 178.855 0.045 RESID 38 (L): CA 57.802 57.802 58.106 -0.304 RESID 38 (L): CB 39.284 39.284 40.515 -1.231 RESID 38 (L): H 8.124 8.124 7.666 0.458 RESID 39 (K): N 118.000 118.000 119.293 -1.293 RESID 39 (K): HA 4.163 4.163 4.051 0.112 RESID 39 (K): C 180.108 180.108 177.887 2.221 RESID 39 (K): CA 59.005 59.005 58.874 0.131 RESID 39 (K): CB 29.722 29.722 32.274 -2.552 RESID 39 (K): H 8.678 8.678 7.650 1.028 RESID 40 (S): N 116.993 116.993 112.510 4.483 RESID 40 (S): HA 4.269 4.269 4.281 -0.012 RESID 40 (S): C 175.000 175.000 176.023 -1.023 RESID 40 (S): CA 61.287 61.287 60.516 0.771 RESID 40 (S): CB 62.907 62.907 63.412 -0.505 RESID 40 (S): H 7.763 7.763 7.889 -0.126 RESID 41 (V): N 112.903 112.903 117.555 -4.652 RESID 41 (V): HA 4.667 4.667 4.010 0.657 RESID 41 (V): C 175.300 175.300 176.491 -1.191 RESID 41 (V): CA 60.235 60.235 62.410 -2.175 RESID 41 (V): CB 30.615 30.615 32.749 -2.134 RESID 41 (V): H 7.143 7.143 7.436 -0.293 RESID 42 (G): N 105.906 105.906 105.486 0.420 RESID 42 (G): C 174.300 174.300 173.410 0.890 RESID 42 (G): CA 45.132 45.132 44.882 0.250 RESID 42 (G): H 7.354 7.354 7.384 -0.030 RESID 43 (A): N 125.097 125.097 126.027 -0.930 RESID 43 (A): HA 3.901 3.901 3.415 0.486 RESID 43 (A): C 177.900 177.900 177.175 0.725 RESID 43 (A): CA 53.000 53.000 51.872 1.128 RESID 43 (A): CB 18.064 18.064 16.958 1.106 RESID 43 (A): H 7.246 7.246 7.842 -0.596 RESID 44 (Q): N 118.000 118.000 123.181 -5.181 RESID 44 (Q): H 8.676 8.676 8.056 0.620 RESID 45 (K): N 117.985 117.985 121.910 -3.925 RESID 45 (K): H 7.247 7.247 8.140 -0.893 RESID 46 (D): HA 4.461 4.461 4.333 0.128 RESID 46 (D): CA 55.323 55.323 55.974 -0.651 RESID 47 (T): N 111.306 111.306 108.265 3.041 RESID 47 (T): HA 4.921 4.921 4.376 0.545 RESID 47 (T): C 171.900 171.900 172.762 -0.862 RESID 47 (T): CA 60.259 60.259 60.619 -0.360 RESID 47 (T): CB 71.478 71.478 70.937 0.541 RESID 47 (T): H 6.869 6.869 7.311 -0.442 RESID 48 (Y): N 119.895 119.895 120.529 -0.634 RESID 48 (Y): HA 4.722 4.722 5.258 -0.536 RESID 48 (Y): C 175.700 175.700 176.021 -0.321 RESID 48 (Y): CA 56.966 56.966 55.460 1.506 RESID 48 (Y): CB 45.567 45.567 41.877 3.690 RESID 48 (Y): H 8.614 8.614 8.385 0.229 RESID 49 (T): N 110.720 110.720 113.021 -2.301 RESID 49 (T): HA 5.318 5.318 4.861 0.457 RESID 49 (T): C 178.400 178.400 175.938 2.462 RESID 49 (T): CA 61.019 61.019 60.501 0.518 RESID 49 (T): CB 71.104 71.104 70.916 0.188 RESID 49 (T): H 8.761 8.761 8.757 0.004 RESID 50 (M): N 121.906 121.906 121.347 0.559 RESID 50 (M): HA 4.196 4.196 4.179 0.017 RESID 50 (M): C 178.300 178.300 177.399 0.901 RESID 50 (M): CA 57.557 57.557 59.398 -1.841 RESID 50 (M): CB 30.037 30.037 32.535 -2.498 RESID 50 (M): H 7.901 7.901 8.963 -1.062 RESID 51 (K): N 115.600 115.600 119.179 -3.579 RESID 51 (K): HA 4.285 4.285 4.287 -0.002 RESID 51 (K): C 179.100 179.100 178.476 0.624 RESID 51 (K): CA 59.322 59.322 58.587 0.735 RESID 51 (K): CB 32.140 32.140 32.106 0.034 RESID 51 (K): H 8.413 8.413 7.553 0.860 RESID 52 (E): N 120.906 120.906 120.819 0.087 RESID 52 (E): HA 4.403 4.403 3.820 0.583 RESID 52 (E): C 178.200 178.200 178.195 0.005 RESID 52 (E): CA 58.778 58.778 58.937 -0.159 RESID 52 (E): CB 31.790 31.790 29.433 2.357 RESID 52 (E): H 7.646 7.646 7.914 -0.268 RESID 53 (V): N 120.300 120.300 119.630 0.670 RESID 53 (V): HA 3.181 3.181 3.781 -0.600 RESID 53 (V): C 177.500 177.500 177.941 -0.441 RESID 53 (V): CA 67.425 67.425 66.934 0.491 RESID 53 (V): CB 30.360 30.360 31.054 -0.694 RESID 53 (V): H 7.972 7.972 8.273 -0.301 RESID 54 (L): N 120.594 120.594 117.959 2.635 RESID 54 (L): HA 3.684 3.684 4.051 -0.367 RESID 54 (L): C 178.900 178.900 179.077 -0.177 RESID 54 (L): CA 55.110 55.110 56.679 -1.569 RESID 54 (L): CB 39.237 39.237 39.950 -0.713 RESID 54 (L): H 8.063 8.063 7.795 0.268 RESID 55 (F): N 120.300 120.300 119.857 0.443 RESID 55 (F): HA 3.951 3.951 4.065 -0.114 RESID 55 (F): C 177.900 177.900 177.497 0.403 RESID 55 (F): CA 61.017 61.017 62.203 -1.187 RESID 55 (F): CB 38.083 38.083 39.001 -0.918 RESID 55 (F): H 7.339 7.339 7.230 0.109 RESID 56 (Y): N 119.500 119.500 116.875 2.625 RESID 56 (Y): HA 3.740 3.740 3.954 -0.214 RESID 56 (Y): C 178.200 178.200 178.211 -0.011 RESID 56 (Y): CA 62.737 62.737 61.056 1.681 RESID 56 (Y): CB 38.869 38.869 37.438 1.431 RESID 56 (Y): H 8.074 8.074 7.447 0.627 RESID 57 (L): N 119.895 119.895 119.513 0.382 RESID 57 (L): HA 3.858 3.858 4.202 -0.344 RESID 57 (L): C 178.800 178.800 179.742 -0.942 RESID 57 (L): CA 57.567 57.567 58.169 -0.602 RESID 57 (L): CB 42.158 42.158 41.358 0.800 RESID 57 (L): H 8.628 8.628 8.362 0.266 RESID 58 (G): N 107.015 107.015 106.424 0.591 RESID 58 (G): C 175.028 175.028 176.070 -1.042 RESID 58 (G): CA 47.103 47.103 46.910 0.193 RESID 58 (G): H 8.245 8.245 8.153 0.092 RESID 59 (Q): N 119.400 119.400 121.383 -1.983 RESID 59 (Q): HA 3.793 3.793 3.986 -0.193 RESID 59 (Q): C 178.900 178.900 176.991 1.909 RESID 59 (Q): CA 58.023 58.023 57.866 0.157 RESID 59 (Q): CB 28.883 28.883 28.350 0.533 RESID 59 (Q): H 7.400 7.400 8.177 -0.777 RESID 60 (Y): N 123.589 123.589 122.385 1.204 RESID 60 (Y): HA 3.687 3.687 4.120 -0.433 RESID 60 (Y): C 175.700 175.700 177.673 -1.973 RESID 60 (Y): CA 62.621 62.621 60.585 2.036 RESID 60 (Y): CB 38.069 38.069 37.959 0.111 RESID 60 (Y): H 8.521 8.521 8.146 0.375 RESID 61 (I): N 118.996 118.996 118.428 0.568 RESID 61 (I): HA 3.125 3.125 3.277 -0.152 RESID 61 (I): C 177.600 177.600 177.927 -0.327 RESID 61 (I): CA 65.908 65.908 65.581 0.327 RESID 61 (I): CB 38.093 38.093 37.458 0.635 RESID 61 (I): H 8.240 8.240 7.458 0.782 RESID 62 (M): N 115.500 115.500 117.425 -1.925 RESID 62 (M): HA 4.333 4.333 3.832 0.501 RESID 62 (M): C 180.000 180.000 177.984 2.016 RESID 62 (M): CA 57.270 57.270 58.834 -1.564 RESID 62 (M): CB 30.961 30.961 32.360 -1.399 RESID 62 (M): H 7.750 7.750 7.252 0.498 RESID 63 (T): N 117.070 117.070 111.737 5.333 RESID 63 (T): HA 3.865 3.865 4.159 -0.294 RESID 63 (T): C 176.200 176.200 176.145 0.055 RESID 63 (T): CA 65.992 65.992 64.662 1.330 RESID 63 (T): CB 68.857 68.857 69.065 -0.208 RESID 63 (T): H 8.423 8.423 7.738 0.685 RESID 64 (K): N 118.512 118.512 119.586 -1.074 RESID 64 (K): HA 3.954 3.954 4.411 -0.457 RESID 64 (K): C 174.500 174.500 176.097 -1.597 RESID 64 (K): CA 55.027 55.027 55.480 -0.453 RESID 64 (K): CB 30.673 30.673 33.113 -2.440 RESID 64 (K): H 7.678 7.678 7.761 -0.083 RESID 65 (R): N 115.400 115.400 115.962 -0.562 RESID 65 (R): HA 3.764 3.764 4.087 -0.323 RESID 65 (R): C 175.900 175.900 176.604 -0.704 RESID 65 (R): CA 56.475 56.475 56.656 -0.181 RESID 65 (R): CB 25.911 25.911 26.950 -1.039 RESID 65 (R): H 7.467 7.467 8.265 -0.798 RESID 66 (L): N 115.591 115.591 116.690 -1.099 RESID 66 (L): HA 4.335 4.335 4.216 0.119 RESID 66 (L): C 175.400 175.400 176.697 -1.297 RESID 66 (L): CA 54.526 54.526 55.750 -1.224 RESID 66 (L): CB 41.682 41.682 41.622 0.060 RESID 66 (L): H 7.612 7.612 7.523 0.089 RESID 67 (Y): N 116.298 116.298 116.368 -0.070 RESID 67 (Y): HA 4.751 4.751 4.052 0.699 RESID 67 (Y): C 173.576 173.576 174.740 -1.164 RESID 67 (Y): CA 55.334 55.334 54.347 0.987 RESID 67 (Y): CB 40.410 40.410 37.937 2.473 RESID 67 (Y): H 7.127 7.127 7.316 -0.189 RESID 68 (D): N 124.792 124.792 123.617 1.175 RESID 68 (D): C 175.741 175.741 175.006 0.735 RESID 68 (D): CA 53.209 53.209 53.715 -0.506 RESID 68 (D): CB 42.503 42.503 41.807 0.696 RESID 68 (D): H 8.205 8.205 7.783 0.422 RESID 69 (E): N 123.507 123.507 123.073 0.434 RESID 69 (E): HA 3.797 3.797 4.737 -0.940 RESID 69 (E): C 176.859 176.859 176.429 0.430 RESID 69 (E): CA 57.980 57.980 54.743 3.237 RESID 69 (E): CB 29.260 29.260 29.709 -0.449 RESID 69 (E): H 8.440 8.440 8.351 0.089 RESID 70 (K): N 117.904 117.904 121.895 -3.991 RESID 70 (K): HA 4.325 4.325 4.013 0.312 RESID 70 (K): C 177.016 177.016 177.364 -0.348 RESID 70 (K): CA 57.040 57.040 58.501 -1.461 RESID 70 (K): CB 32.090 32.090 32.015 0.075 RESID 70 (K): H 8.208 8.208 8.632 -0.424 RESID 71 (Q): N 118.762 118.762 118.124 0.638 RESID 71 (Q): HA 4.325 4.325 4.359 -0.034 RESID 71 (Q): C 175.300 175.300 176.086 -0.786 RESID 71 (Q): CA 54.920 54.920 56.638 -1.718 RESID 71 (Q): CB 28.850 28.850 30.072 -1.222 RESID 71 (Q): H 7.934 7.934 8.132 -0.198 RESID 72 (Q): N 118.200 118.200 117.517 0.683 RESID 72 (Q): HA 4.035 4.035 4.112 -0.077 RESID 72 (Q): C 175.022 175.022 175.915 -0.893 RESID 72 (Q): CA 57.210 57.210 56.053 1.157 RESID 72 (Q): CB 27.880 27.880 29.604 -1.724 RESID 72 (Q): H 8.051 8.051 8.478 -0.427 RESID 74 (I): N 120.607 120.607 120.162 0.445 RESID 74 (I): HA 4.313 4.313 3.871 0.442 RESID 74 (I): C 174.400 174.400 175.096 -0.696 RESID 74 (I): CA 58.521 58.521 62.155 -3.634 RESID 74 (I): CB 38.242 38.242 39.197 -0.955 RESID 75 (V): N 126.197 126.197 121.886 4.311 RESID 75 (V): HA 3.760 3.760 4.252 -0.491 RESID 75 (V): C 174.100 174.100 173.616 0.484 RESID 75 (V): CA 60.538 60.538 58.740 1.798 RESID 75 (V): CB 31.759 31.759 34.843 -3.084 RESID 75 (V): H 8.274 8.274 7.665 0.609 RESID 76 (Y): N 126.301 126.301 123.164 3.137 RESID 76 (Y): HA 4.569 4.569 5.535 -0.966 RESID 76 (Y): C 175.000 175.000 175.944 -0.944 RESID 76 (Y): CA 57.648 57.648 54.992 2.656 RESID 76 (Y): CB 38.188 38.188 40.899 -2.711 RESID 76 (Y): H 8.110 8.110 7.461 0.649 RESID 77 (C): N 117.781 117.781 117.222 0.559 RESID 77 (C): HA 4.782 4.782 4.717 0.065 RESID 77 (C): C 173.429 173.429 173.844 -0.415 RESID 77 (C): CA 55.361 55.361 56.736 -1.375 RESID 77 (C): CB 29.255 29.255 30.810 -1.555 RESID 77 (C): H 8.295 8.295 8.657 -0.362 RESID 78 (S): N 116.896 116.896 115.992 0.904 RESID 78 (S): HA 4.182 4.182 4.704 -0.522 RESID 78 (S): CA 60.064 60.064 56.949 3.115 RESID 78 (S): CB 63.122 63.122 64.505 -1.383 RESID 78 (S): H 7.585 7.585 8.331 -0.746 RESID 79 (N): N 118.100 118.100 117.868 0.232 RESID 79 (N): HA 4.631 4.631 4.613 0.018 RESID 79 (N): C 172.700 172.700 174.777 -2.077 RESID 79 (N): CA 52.850 52.850 54.200 -1.349 RESID 79 (N): CB 37.796 37.796 38.285 -0.489 RESID 79 (N): H 8.609 8.609 8.597 0.012 RESID 80 (D): N 118.603 118.603 118.247 0.356 RESID 80 (D): HA 4.774 4.774 4.540 0.234 RESID 80 (D): C 174.900 174.900 178.116 -3.216 RESID 80 (D): CA 52.802 52.802 54.912 -2.110 RESID 80 (D): CB 47.221 47.221 41.187 6.034 RESID 80 (D): H 7.549 7.549 7.848 -0.299 RESID 81 (L): N 129.094 129.094 119.151 9.943 RESID 81 (L): HA 4.109 4.109 4.362 -0.253 RESID 81 (L): C 177.800 177.800 178.106 -0.306 RESID 81 (L): CA 57.666 57.666 56.828 0.838 RESID 81 (L): CB 42.026 42.026 41.368 0.658 RESID 81 (L): H 8.411 8.411 8.960 -0.549 RESID 82 (L): N 118.601 118.601 121.846 -3.245 RESID 82 (L): HA 3.464 3.464 4.162 -0.698 RESID 82 (L): C 178.100 178.100 178.554 -0.454 RESID 82 (L): CA 57.811 57.811 56.445 1.366 RESID 82 (L): CB 42.416 42.416 40.581 1.835 RESID 82 (L): H 9.777 9.777 8.175 1.602 RESID 83 (G): N 105.800 105.800 105.938 -0.138 RESID 83 (G): C 176.900 176.900 175.646 1.254 RESID 83 (G): CA 47.554 47.554 46.530 1.024 RESID 83 (G): H 7.592 7.592 7.863 -0.271 RESID 84 (D): N 123.089 123.089 121.951 1.138 RESID 84 (D): HA 4.282 4.282 4.468 -0.186 RESID 84 (D): C 178.600 178.600 177.283 1.317 RESID 84 (D): CA 56.580 56.580 56.851 -0.271 RESID 84 (D): CB 39.895 39.895 40.674 -0.779 RESID 84 (D): H 7.366 7.366 8.303 -0.937 RESID 85 (L): N 118.800 118.800 118.526 0.274 RESID 85 (L): HA 3.987 3.987 3.944 0.043 RESID 85 (L): C 178.900 178.900 178.107 0.793 RESID 85 (L): CA 56.984 56.984 57.127 -0.143 RESID 85 (L): CB 41.221 41.221 41.884 -0.663 RESID 85 (L): H 7.981 7.981 7.414 0.567 RESID 86 (F): N 117.812 117.812 114.397 3.415 RESID 86 (F): HA 4.402 4.402 4.367 0.035 RESID 86 (F): C 176.400 176.400 177.589 -1.189 RESID 86 (F): CA 55.833 55.833 58.590 -2.757 RESID 86 (F): CB 37.328 37.328 39.406 -2.078 RESID 86 (F): H 8.531 8.531 7.298 1.233 RESID 87 (G): N 107.899 107.899 107.823 0.076 RESID 87 (G): C 173.800 173.800 173.942 -0.142 RESID 87 (G): CA 45.887 45.887 45.752 0.135 RESID 87 (G): H 8.150 8.150 8.144 0.006 RESID 88 (V): N 108.596 108.596 112.793 -4.197 RESID 88 (V): HA 4.897 4.897 4.792 0.105 RESID 88 (V): C 174.100 174.100 174.188 -0.088 RESID 88 (V): CA 56.703 56.703 58.259 -1.556 RESID 88 (V): CB 34.799 34.799 33.599 1.200 RESID 88 (V): H 7.073 7.073 7.513 -0.440 RESID 89 (P): HA 4.342 4.342 4.626 -0.284 RESID 89 (P): CA 62.880 62.880 64.468 -1.588 RESID 89 (P): CB 31.620 31.620 32.091 -0.471 RESID 90 (S): N 110.799 110.799 114.719 -3.920 RESID 90 (S): HA 5.362 5.362 5.014 0.348 RESID 90 (S): C 172.300 172.300 173.397 -1.097 RESID 90 (S): CA 56.470 56.470 57.105 -0.635 RESID 90 (S): CB 64.481 64.481 65.514 -1.033 RESID 90 (S): H 7.115 7.115 7.733 -0.618 RESID 91 (F): N 112.909 112.909 121.641 -8.732 RESID 91 (F): HA 4.761 4.761 4.937 -0.176 RESID 91 (F): C 171.600 171.600 175.059 -3.459 RESID 91 (F): CA 56.549 56.549 55.724 0.825 RESID 91 (F): CB 39.765 39.765 40.673 -0.909 RESID 91 (F): H 8.008 8.008 8.143 -0.135 RESID 92 (S): N 113.293 113.293 120.317 -7.024 RESID 92 (S): HA 5.184 5.184 4.485 0.699 RESID 92 (S): C 177.900 177.900 175.527 2.373 RESID 92 (S): CA 55.256 55.256 58.153 -2.897 RESID 92 (S): CB 63.592 63.592 62.640 0.952 RESID 92 (S): H 8.708 8.708 8.959 -0.251 RESID 93 (V): N 121.309 121.309 125.999 -4.690 RESID 93 (V): HA 4.306 4.306 3.757 0.548 RESID 93 (V): C 173.760 173.760 175.767 -2.007 RESID 93 (V): CA 63.973 63.973 66.159 -2.186 RESID 93 (V): CB 31.402 31.402 32.040 -0.638 RESID 93 (V): H 8.879 8.879 7.962 0.917 RESID 94 (K): N 113.118 113.118 113.718 -0.600 RESID 94 (K): HA 4.380 4.380 3.880 0.500 RESID 94 (K): C 177.300 177.300 176.332 0.968 RESID 94 (K): CA 55.036 55.036 57.488 -2.452 RESID 94 (K): CB 32.231 32.231 31.753 0.478 RESID 94 (K): H 7.836 7.836 8.117 -0.281 RESID 95 (E): N 119.700 119.700 119.847 -0.147 RESID 95 (E): HA 4.485 4.485 4.472 0.013 RESID 95 (E): C 176.100 176.100 176.675 -0.575 RESID 95 (E): CA 54.586 54.586 54.663 -0.077 RESID 95 (E): CB 27.942 27.942 27.919 0.023 RESID 95 (E): H 6.901 6.901 7.862 -0.961 RESID 96 (H): N 121.512 121.512 120.204 1.308 RESID 96 (H): HA 4.357 4.357 4.231 0.126 RESID 96 (H): C 177.300 177.300 177.248 0.052 RESID 96 (H): CA 58.495 58.495 61.038 -2.543 RESID 96 (H): CB 30.965 30.965 29.775 1.190 RESID 96 (H): H 7.568 7.568 7.022 0.546 RESID 97 (R): N 120.300 120.300 119.197 1.103 RESID 97 (R): HA 3.888 3.888 3.957 -0.069 RESID 97 (R): C 177.800 177.800 177.657 0.143 RESID 97 (R): CA 57.432 57.432 59.659 -2.227 RESID 97 (R): CB 25.850 25.850 29.887 -4.037 RESID 98 (K): N 120.600 120.600 119.472 1.128 RESID 98 (K): C 178.500 178.500 179.079 -0.579 RESID 98 (K): CA 60.070 60.070 59.701 0.369 RESID 98 (K): CB 31.820 31.820 32.650 -0.830 RESID 98 (K): H 7.741 7.741 8.051 -0.310 RESID 99 (I): N 119.394 119.394 117.740 1.654 RESID 99 (I): HA 3.017 3.017 3.867 -0.850 RESID 99 (I): C 177.000 177.000 178.385 -1.385 RESID 99 (I): CA 65.864 65.864 65.009 0.855 RESID 99 (I): CB 37.684 37.684 37.528 0.156 RESID 99 (I): H 7.585 7.585 8.002 -0.417 RESID 100 (Y): N 121.894 121.894 119.167 2.727 RESID 100 (Y): HA 3.193 3.193 4.220 -1.027 RESID 100 (Y): C 176.500 176.500 178.476 -1.976 RESID 100 (Y): CA 63.706 63.706 62.729 0.977 RESID 100 (Y): CB 37.142 37.142 38.062 -0.920 RESID 100 (Y): H 8.430 8.430 9.141 -0.711 RESID 101 (T): N 113.693 113.693 115.568 -1.875 RESID 101 (T): HA 3.805 3.805 4.170 -0.365 RESID 101 (T): C 176.100 176.100 176.010 0.090 RESID 101 (T): CA 67.003 67.003 66.677 0.326 RESID 101 (T): CB 68.496 68.496 68.771 -0.275 RESID 101 (T): H 8.232 8.232 7.649 0.583 RESID 102 (M): N 119.500 119.500 116.458 3.042 RESID 102 (M): C 178.000 178.000 178.996 -0.996 RESID 102 (M): CA 59.360 59.360 58.392 0.968 RESID 102 (M): CB 31.110 31.110 32.413 -1.302 RESID 102 (M): H 7.461 7.461 7.496 -0.035 RESID 103 (I): N 120.103 120.103 121.408 -1.305 RESID 103 (I): HA 3.163 3.163 3.554 -0.391 RESID 103 (I): C 178.700 178.700 178.635 0.065 RESID 103 (I): CA 66.114 66.114 65.025 1.089 RESID 103 (I): CB 37.384 37.384 37.531 -0.147 RESID 103 (I): H 7.824 7.824 8.044 -0.220 RESID 104 (Y): N 119.500 119.500 119.553 -0.053 RESID 104 (Y): HA 4.066 4.066 4.295 -0.230 RESID 104 (Y): C 177.300 177.300 175.638 1.662 RESID 104 (Y): CA 60.505 60.505 59.763 0.742 RESID 104 (Y): CB 37.643 37.643 38.344 -0.701 RESID 104 (Y): H 8.694 8.694 8.678 0.016 RESID 105 (R): N 114.400 114.400 117.197 -2.797 RESID 105 (R): HA 4.237 4.237 4.385 -0.148 RESID 105 (R): C 176.500 176.500 175.635 0.865 RESID 105 (R): CA 58.128 58.128 54.997 3.131 RESID 105 (R): CB 30.266 30.266 30.472 -0.206 RESID 105 (R): H 6.713 6.713 7.705 -0.992 RESID 106 (N): N 116.011 116.011 118.238 -2.227 RESID 106 (N): HA 4.834 4.834 4.859 -0.025 RESID 106 (N): C 171.800 171.800 173.351 -1.551 RESID 106 (N): CA 53.484 53.484 53.204 0.280 RESID 106 (N): CB 41.946 41.946 40.648 1.298 RESID 106 (N): H 8.396 8.396 8.099 0.297 RESID 107 (L): N 115.594 115.594 116.805 -1.211 RESID 107 (L): HA 4.779 4.779 4.891 -0.112 RESID 107 (L): C 173.500 173.500 174.789 -1.289 RESID 107 (L): CA 54.230 54.230 52.867 1.363 RESID 107 (L): CB 45.490 45.490 44.403 1.087 RESID 107 (L): H 7.551 7.551 7.404 0.147 RESID 108 (V): N 117.493 117.493 119.601 -2.108 RESID 108 (V): HA 4.314 4.314 4.478 -0.164 RESID 108 (V): C 175.100 175.100 175.404 -0.304 RESID 108 (V): CA 60.620 60.620 60.494 0.126 RESID 108 (V): CB 34.322 34.322 31.247 3.075 RESID 108 (V): H 7.906 7.906 8.595 -0.689 RESID 109 (V): N 128.100 128.100 123.268 4.832 RESID 109 (V): HA 3.979 3.979 4.208 -0.229 RESID 109 (V): C 176.000 176.000 175.527 0.473 RESID 109 (V): CA 63.319 63.319 62.296 1.023 RESID 109 (V): CB 31.909 31.909 32.333 -0.424 RESID 109 (V): H 8.740 8.740 8.436 0.304 RESID 110 (V): N 127.704 127.704 123.412 4.292 RESID 110 (V): HA 3.785 3.785 4.222 -0.437 RESID 110 (V): C 175.300 175.300 176.176 -0.876 RESID 110 (V): CB 31.890 31.890 32.731 -0.841 RESID 110 (V): H 8.283 8.283 8.784 -0.501 RESID 111 (N): N 122.500 122.500 118.286 4.214 RESID 111 (N): HA 4.626 4.626 4.944 -0.318 RESID 111 (N): C 174.728 174.728 173.525 1.203 RESID 111 (N): CA 52.818 52.818 52.845 -0.027 RESID 111 (N): CB 38.664 38.664 40.728 -2.064 RESID 111 (N): H 8.488 8.488 8.174 0.314 RESID 112 (Q): N 121.700 121.700 120.132 1.568 RESID 112 (Q): HA 4.194 4.194 4.641 -0.447 RESID 112 (Q): C 175.600 175.600 175.129 0.471 RESID 112 (Q): CA 55.958 55.958 54.775 1.183 RESID 112 (Q): CB 29.975 29.975 31.225 -1.250 RESID 112 (Q): H 8.366 8.366 8.499 -0.133 RESID 113 (Q): N 122.200 122.200 119.411 2.789 RESID 113 (Q): C 176.200 176.200 175.125 1.075 RESID 113 (Q): CA 56.500 56.500 56.487 0.013 RESID 113 (Q): CB 30.030 30.030 30.216 -0.186 RESID 113 (Q): H 8.331 8.331 8.605 -0.274 RESID 115 (S): N 116.889 116.889 115.264 1.625 RESID 115 (S): HA 4.392 4.392 4.233 0.159 RESID 115 (S): C 174.412 174.412 174.441 -0.029 RESID 115 (S): CA 57.837 57.837 59.998 -2.161 RESID 115 (S): CB 63.574 63.574 63.280 0.294 RESID 115 (S): H 8.302 8.302 8.462 -0.160 RESID 116 (S): N 118.000 118.000 116.204 1.796 RESID 116 (S): HA 4.381 4.381 4.549 -0.168 RESID 116 (S): C 174.100 174.100 172.927 1.173 RESID 116 (S): CA 58.062 58.062 56.844 1.218 RESID 116 (S): CB 63.460 63.460 64.985 -1.525 RESID 116 (S): H 8.350 8.350 7.576 0.774 RESID 117 (D): N 122.400 122.400 125.206 -2.806 RESID 117 (D): HA 4.551 4.551 4.387 0.164 RESID 117 (D): C 176.200 176.200 176.294 -0.094 RESID 117 (D): CA 54.140 54.140 56.465 -2.325 RESID 117 (D): CB 40.980 40.980 41.460 -0.480 RESID 117 (D): H 8.274 8.274 8.570 -0.296 RESID 118 (S): N 116.593 116.593 119.796 -3.203 RESID 118 (S): HA 4.296 4.296 4.745 -0.449 RESID 118 (S): C 175.000 175.000 174.502 0.498 RESID 118 (S): CA 58.660 58.660 58.063 0.597 RESID 118 (S): CB 63.550 63.550 65.437 -1.887 RESID 118 (S): H 8.210 8.210 8.115 0.095 RESID 119 (G): N 110.896 110.896 112.007 -1.111 RESID 119 (G): C 174.100 174.100 175.060 -0.960 RESID 119 (G): CA 45.180 45.180 46.238 -1.058 RESID 119 (G): H 8.376 8.376 8.573 -0.197 RESID 120 (T): N 113.503 113.503 111.966 1.537 RESID 120 (T): HA 4.255 4.255 4.350 -0.095 RESID 120 (T): C 174.385 174.385 174.008 0.377 RESID 120 (T): CA 61.490 61.490 61.611 -0.121 RESID 120 (T): CB 69.690 69.690 69.599 0.091 RESID 120 (T): H 7.932 7.932 8.168 -0.236 RESID 121 (S): N 118.800 118.800 118.567 0.233 RESID 121 (S): HA 4.354 4.354 4.644 -0.290 RESID 121 (S): C 174.120 174.120 173.371 0.749 RESID 121 (S): CA 57.876 57.876 58.109 -0.233 RESID 121 (S): CB 63.650 63.650 64.191 -0.541 RESID 121 (S): H 8.284 8.284 7.950 0.334 RESID 122 (V): N 121.801 121.801 124.207 -2.406 RESID 122 (V): HA 4.070 4.070 4.391 -0.321 RESID 122 (V): C 175.900 175.900 174.508 1.392 RESID 122 (V): CA 61.859 61.859 62.222 -0.363 RESID 122 (V): CB 32.315 32.315 32.791 -0.476 RESID 122 (V): H 8.131 8.131 8.463 -0.332 RESID 123 (S): N 119.593 119.593 122.381 -2.788 RESID 123 (S): HA 4.331 4.331 4.866 -0.535 RESID 123 (S): C 174.000 174.000 173.758 0.242 RESID 123 (S): CA 57.780 57.780 57.425 0.355 RESID 123 (S): CB 63.720 63.720 65.905 -2.185 RESID 123 (S): H 8.277 8.277 8.291 -0.014 RESID 124 (E): N 123.501 123.501 120.905 2.596 RESID 124 (E): HA 4.186 4.186 4.547 -0.361 RESID 124 (E): C 175.060 175.060 176.036 -0.976 RESID 124 (E): CA 56.200 56.200 56.692 -0.492 RESID 124 (E): CB 30.270 30.270 29.659 0.611 RESID 124 (E): H 8.378 8.378 8.744 -0.366 N HA C CA CB H RESID 3 (N): 4.772 ----- ----- ----- ----- -0.569 RESID 6 (M): 0.163 ----- ----- -12.219 -6.917 -1.276 RESID 7 (S): 4.212 -0.322 4.319 0.456 -1.211 0.458 RESID 8 (V): 4.405 -0.227 5.343 -3.748 9.432 -0.422 RESID 9 (P): ----- -0.363 0.351 ----- ----- ----- RESID 10 (T): 1.651 -0.195 -0.683 -2.001 0.374 -0.013 RESID 11 (D): 0.351 -0.197 -0.680 0.763 0.443 0.167 RESID 12 (G): -0.218 ----- -1.123 -0.873 ----- -0.470 RESID 13 (A): -3.663 0.782 2.205 1.486 -0.037 0.571 RESID 14 (V): 0.226 0.195 -0.657 -0.011 1.127 -0.323 RESID 15 (T): 0.236 0.130 -0.142 -1.290 0.489 -0.079 RESID 16 (T): -1.670 0.546 0.237 -3.736 -4.503 0.153 RESID 17 (S): 5.542 -0.261 ----- -0.692 -1.555 -0.306 RESID 18 (Q): 2.438 -0.448 -0.507 -0.185 -0.652 0.379 RESID 19 (I): 2.217 -0.152 0.543 -3.317 1.375 -1.349 RESID 21 (A): 7.395 0.005 1.488 0.410 -0.045 0.105 RESID 22 (S): 0.597 -0.283 2.896 -0.002 -1.599 0.135 RESID 23 (E): 6.343 -0.310 1.706 1.326 -1.024 -0.491 RESID 24 (Q): 1.674 -0.009 -1.137 3.399 0.377 -0.470 RESID 25 (E): -8.681 -0.015 0.274 -0.861 1.543 -1.344 RESID 26 (T): -0.406 -0.778 -0.552 3.339 -0.152 -1.038 RESID 27 (L): -1.596 0.521 1.507 -1.292 0.005 -0.600 RESID 28 (V): -4.447 -0.315 -0.875 -0.115 1.155 0.821 RESID 29 (R): -2.649 0.526 0.712 -0.824 0.939 1.020 RESID 33 (L): -2.653 -0.118 -0.304 0.565 -0.448 0.343 RESID 34 (L): -2.467 -0.018 -1.173 -1.558 -0.798 -0.375 RESID 35 (L): 7.038 -0.544 -1.450 0.896 0.912 0.218 RESID 36 (K): -1.477 -0.417 0.498 0.516 -0.942 -0.436 RESID 37 (L): -0.365 -0.534 1.801 1.220 -0.333 -0.383 RESID 38 (L): 4.159 -0.491 0.045 -0.304 -1.231 0.458 RESID 39 (K): -1.293 0.112 2.221 0.131 -2.552 1.028 RESID 40 (S): 4.483 -0.012 -1.023 0.771 -0.505 -0.126 RESID 41 (V): -4.652 0.657 -1.191 -2.175 -2.134 -0.293 RESID 42 (G): 0.420 ----- 0.890 0.250 ----- -0.030 RESID 43 (A): -0.930 0.486 0.725 1.128 1.106 -0.596 RESID 44 (Q): -5.181 ----- ----- ----- ----- 0.620 RESID 45 (K): -3.925 ----- ----- ----- ----- -0.893 RESID 46 (D): ----- 0.128 ----- -0.651 ----- ----- RESID 47 (T): 3.041 0.545 -0.862 -0.360 0.541 -0.442 RESID 48 (Y): -0.634 -0.536 -0.321 1.506 3.690 0.229 RESID 49 (T): -2.301 0.457 2.462 0.518 0.188 0.004 RESID 50 (M): 0.559 0.017 0.901 -1.841 -2.498 -1.062 RESID 51 (K): -3.579 -0.002 0.624 0.735 0.034 0.860 RESID 52 (E): 0.087 0.583 0.005 -0.159 2.357 -0.268 RESID 53 (V): 0.670 -0.600 -0.441 0.491 -0.694 -0.301 RESID 54 (L): 2.635 -0.367 -0.177 -1.569 -0.713 0.268 RESID 55 (F): 0.443 -0.114 0.403 -1.187 -0.918 0.109 RESID 56 (Y): 2.625 -0.214 -0.011 1.681 1.431 0.627 RESID 57 (L): 0.382 -0.344 -0.942 -0.602 0.800 0.266 RESID 58 (G): 0.591 ----- -1.042 0.193 ----- 0.092 RESID 59 (Q): -1.983 -0.193 1.909 0.157 0.533 -0.777 RESID 60 (Y): 1.204 -0.433 -1.973 2.036 0.111 0.375 RESID 61 (I): 0.568 -0.152 -0.327 0.327 0.635 0.782 RESID 62 (M): -1.925 0.501 2.016 -1.564 -1.399 0.498 RESID 63 (T): 5.333 -0.294 0.055 1.330 -0.208 0.685 RESID 64 (K): -1.074 -0.457 -1.597 -0.453 -2.440 -0.083 RESID 65 (R): -0.562 -0.323 -0.704 -0.181 -1.039 -0.798 RESID 66 (L): -1.099 0.119 -1.297 -1.224 0.060 0.089 RESID 67 (Y): -0.070 0.699 -1.164 0.987 2.473 -0.189 RESID 68 (D): 1.175 ----- 0.735 -0.506 0.696 0.422 RESID 69 (E): 0.434 -0.940 0.430 3.237 -0.449 0.089 RESID 70 (K): -3.991 0.312 -0.348 -1.461 0.075 -0.424 RESID 71 (Q): 0.638 -0.034 -0.786 -1.718 -1.222 -0.198 RESID 72 (Q): 0.683 -0.077 -0.893 1.157 -1.724 -0.427 RESID 74 (I): 0.445 0.442 -0.696 -3.634 -0.955 ----- RESID 75 (V): 4.311 -0.491 0.484 1.798 -3.084 0.609 RESID 76 (Y): 3.137 -0.966 -0.944 2.656 -2.711 0.649 RESID 77 (C): 0.559 0.065 -0.415 -1.375 -1.555 -0.362 RESID 78 (S): 0.904 -0.522 ----- 3.115 -1.383 -0.746 RESID 79 (N): 0.232 0.018 -2.077 -1.349 -0.489 0.012 RESID 80 (D): 0.356 0.234 -3.216 -2.110 6.034 -0.299 RESID 81 (L): 9.943 -0.253 -0.306 0.838 0.658 -0.549 RESID 82 (L): -3.245 -0.698 -0.454 1.366 1.835 1.602 RESID 83 (G): -0.138 ----- 1.254 1.024 ----- -0.271 RESID 84 (D): 1.138 -0.186 1.317 -0.271 -0.779 -0.937 RESID 85 (L): 0.274 0.043 0.793 -0.143 -0.663 0.567 RESID 86 (F): 3.415 0.035 -1.189 -2.757 -2.078 1.233 RESID 87 (G): 0.076 ----- -0.142 0.135 ----- 0.006 RESID 88 (V): -4.197 0.105 -0.088 -1.556 1.200 -0.440 RESID 89 (P): ----- -0.284 ----- -1.588 -0.471 ----- RESID 90 (S): -3.920 0.348 -1.097 -0.635 -1.033 -0.618 RESID 91 (F): -8.732 -0.176 -3.459 0.825 -0.909 -0.135 RESID 92 (S): -7.024 0.699 2.373 -2.897 0.952 -0.251 RESID 93 (V): -4.690 0.548 -2.007 -2.186 -0.638 0.917 RESID 94 (K): -0.600 0.500 0.968 -2.452 0.478 -0.281 RESID 95 (E): -0.147 0.013 -0.575 -0.077 0.023 -0.961 RESID 96 (H): 1.308 0.126 0.052 -2.543 1.190 0.546 RESID 97 (R): 1.103 -0.069 0.143 -2.227 -4.037 ----- RESID 98 (K): 1.128 ----- -0.579 0.369 -0.830 -0.310 RESID 99 (I): 1.654 -0.850 -1.385 0.855 0.156 -0.417 RESID 100 (Y): 2.727 -1.027 -1.976 0.977 -0.920 -0.711 RESID 101 (T): -1.875 -0.365 0.090 0.326 -0.275 0.583 RESID 102 (M): 3.042 ----- -0.996 0.968 -1.302 -0.035 RESID 103 (I): -1.305 -0.391 0.065 1.089 -0.147 -0.220 RESID 104 (Y): -0.053 -0.230 1.662 0.742 -0.701 0.016 RESID 105 (R): -2.797 -0.148 0.865 3.131 -0.206 -0.992 RESID 106 (N): -2.227 -0.025 -1.551 0.280 1.298 0.297 RESID 107 (L): -1.211 -0.112 -1.289 1.363 1.087 0.147 RESID 108 (V): -2.108 -0.164 -0.304 0.126 3.075 -0.689 RESID 109 (V): 4.832 -0.229 0.473 1.023 -0.424 0.304 RESID 110 (V): 4.292 -0.437 -0.876 ----- -0.841 -0.501 RESID 111 (N): 4.214 -0.318 1.203 -0.027 -2.064 0.314 RESID 112 (Q): 1.568 -0.447 0.471 1.183 -1.250 -0.133 RESID 113 (Q): 2.789 ----- 1.075 0.013 -0.186 -0.274 RESID 115 (S): 1.625 0.159 -0.029 -2.161 0.294 -0.160 RESID 116 (S): 1.796 -0.168 1.173 1.218 -1.525 0.774 RESID 117 (D): -2.806 0.164 -0.094 -2.325 -0.480 -0.296 RESID 118 (S): -3.203 -0.449 0.498 0.597 -1.887 0.095 RESID 119 (G): -1.111 ----- -0.960 -1.058 ----- -0.197 RESID 120 (T): 1.537 -0.095 0.377 -0.121 0.091 -0.236 RESID 121 (S): 0.233 -0.290 0.749 -0.233 -0.541 0.334 RESID 122 (V): -2.406 -0.321 1.392 -0.363 -0.476 -0.332 RESID 123 (S): -2.788 -0.535 0.242 0.355 -2.185 -0.014 RESID 124 (E): 2.596 -0.361 -0.976 -0.492 0.611 -0.366 DATA CS_STAT_INFO N RMS: 3.133 ppm Count: 112 Average Difference: -0.205 +/- 3.140 ppm DATA CS_STAT_INFO HA RMS: 0.428 ppm Count: 110 Average Difference: 0.111 +/- 0.415 ppm DATA CS_STAT_INFO C RMS: 1.344 ppm Count: 106 Average Difference: -0.028 +/- 1.350 ppm DATA CS_STAT_INFO CA RMS: 1.922 ppm Count: 109 Average Difference: 0.237 +/- 1.916 ppm DATA CS_STAT_INFO CB RMS: 1.888 ppm Count: 103 Average Difference: 0.244 +/- 1.881 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 110 Average Difference: 0.069 +/- 0.560 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (C): N 123.192 123.192 121.187 2.005 RESID 2 (C): H 8.252 8.252 8.695 -0.443 RESID 3 (N): N 123.749 123.749 121.401 2.348 RESID 3 (N): H 8.128 8.128 8.364 -0.236 RESID 6 (M): N 119.009 119.009 120.806 -1.797 RESID 6 (M): CA 43.265 43.265 54.986 -11.721 RESID 6 (M): CB 27.431 27.431 34.501 -7.070 RESID 6 (M): H 7.099 7.099 8.134 -1.035 RESID 7 (S): N 119.000 119.000 117.845 1.155 RESID 7 (S): HA 4.337 4.337 4.343 -0.006 RESID 7 (S): C 177.600 177.600 174.140 3.460 RESID 7 (S): CA 57.850 57.850 59.838 -1.988 RESID 7 (S): CB 63.720 63.720 63.313 0.407 RESID 7 (S): H 8.246 8.246 8.606 -0.360 RESID 8 (V): N 126.800 126.800 120.882 5.918 RESID 8 (V): HA 4.290 4.290 4.356 -0.066 RESID 8 (V): C 180.600 180.600 173.208 7.392 RESID 8 (V): CA 55.790 55.790 60.790 -5.000 RESID 8 (V): CB 41.860 41.860 32.325 9.535 RESID 8 (V): H 7.988 7.988 7.864 0.124 RESID 9 (P): HA 4.351 4.351 4.803 -0.452 RESID 9 (P): C 176.757 176.757 176.891 -0.134 RESID 10 (T): N 113.463 113.463 113.305 0.158 RESID 10 (T): HA 4.235 4.235 4.465 -0.231 RESID 10 (T): C 174.000 174.000 174.769 -0.769 RESID 10 (T): CA 61.265 61.265 64.171 -2.906 RESID 10 (T): CB 69.466 69.466 69.295 0.171 RESID 10 (T): H 8.109 8.109 8.681 -0.572 RESID 11 (D): N 122.009 122.009 119.045 2.964 RESID 11 (D): HA 4.423 4.423 4.804 -0.381 RESID 11 (D): C 175.900 175.900 176.747 -0.847 RESID 11 (D): CA 54.245 54.245 53.822 0.423 RESID 11 (D): CB 40.957 40.957 42.165 -1.208 RESID 11 (D): H 8.180 8.180 8.612 -0.432 RESID 12 (G): N 108.549 108.549 108.708 -0.159 RESID 12 (G): C 171.700 171.700 172.193 -0.493 RESID 12 (G): CA 44.481 44.481 44.905 -0.424 RESID 12 (G): H 7.409 7.409 8.182 -0.773 RESID 13 (A): N 119.600 119.600 119.622 -0.022 RESID 13 (A): HA 4.302 4.302 3.393 0.909 RESID 13 (A): C 176.400 176.400 174.225 2.175 RESID 13 (A): CA 51.676 51.676 50.809 0.867 RESID 13 (A): CB 20.646 20.646 20.068 0.578 RESID 13 (A): H 7.288 7.288 6.928 0.360 RESID 14 (V): N 118.098 118.098 118.229 -0.131 RESID 14 (V): HA 4.548 4.548 4.363 0.185 RESID 14 (V): C 174.300 174.300 175.525 -1.225 RESID 14 (V): CA 60.637 60.637 60.835 -0.198 RESID 14 (V): CB 34.173 34.173 33.230 0.943 RESID 14 (V): H 8.091 8.091 8.427 -0.336 RESID 15 (T): N 116.900 116.900 116.508 0.392 RESID 15 (T): HA 4.750 4.750 4.594 0.156 RESID 15 (T): C 173.364 173.364 173.182 0.182 RESID 15 (T): CA 60.011 60.011 61.654 -1.643 RESID 15 (T): CB 71.125 71.125 71.380 -0.256 RESID 15 (T): H 8.303 8.303 8.328 -0.025 RESID 16 (T): N 116.004 116.004 116.352 -0.348 RESID 16 (T): HA 4.678 4.678 4.204 0.474 RESID 16 (T): C 173.665 173.665 173.301 0.364 RESID 16 (T): CA 57.028 57.028 60.838 -3.810 RESID 16 (T): CB 67.263 67.263 71.062 -3.799 RESID 16 (T): H 8.352 8.352 8.140 0.212 RESID 17 (S): N 121.926 121.926 115.947 5.979 RESID 17 (S): HA 4.440 4.440 4.649 -0.209 RESID 17 (S): CA 58.639 58.639 59.513 -0.874 RESID 17 (S): CB 63.087 63.087 64.197 -1.110 RESID 17 (S): H 8.566 8.566 8.957 -0.391 RESID 18 (Q): N 121.238 121.238 120.133 1.105 RESID 18 (Q): HA 3.948 3.948 4.368 -0.420 RESID 18 (Q): C 174.237 174.237 175.436 -1.199 RESID 18 (Q): CA 57.485 57.485 57.497 -0.012 RESID 18 (Q): CB 29.687 29.687 29.947 -0.260 RESID 18 (Q): H 9.115 9.115 8.666 0.449 RESID 19 (I): N 117.894 117.894 116.053 1.841 RESID 19 (I): HA 4.330 4.330 4.127 0.203 RESID 19 (I): C 173.200 173.200 173.265 -0.065 RESID 19 (I): CA 54.716 54.716 59.023 -4.306 RESID 19 (I): CB 40.058 40.058 38.305 1.753 RESID 19 (I): H 6.487 6.487 7.927 -1.440 RESID 21 (A): N 128.900 128.900 122.007 6.893 RESID 21 (A): HA 3.890 3.890 3.959 -0.069 RESID 21 (A): C 180.600 180.600 179.600 1.000 RESID 21 (A): CA 55.908 55.908 55.307 0.601 RESID 21 (A): CB 17.767 17.767 18.352 -0.585 RESID 21 (A): H 8.867 8.867 8.764 0.103 RESID 22 (S): N 111.315 111.315 112.829 -1.514 RESID 22 (S): HA 3.787 3.787 4.094 -0.307 RESID 22 (S): C 178.400 178.400 175.485 2.915 RESID 22 (S): CA 61.138 61.138 60.775 0.363 RESID 22 (S): CB 60.854 60.854 62.596 -1.742 RESID 22 (S): H 8.752 8.752 8.306 0.446 RESID 23 (E): N 122.700 122.700 118.841 3.859 RESID 23 (E): HA 4.008 4.008 4.413 -0.405 RESID 23 (E): C 179.100 179.100 176.951 2.149 RESID 23 (E): CA 58.515 58.515 56.917 1.598 RESID 23 (E): CB 29.358 29.358 30.228 -0.870 RESID 23 (E): H 6.949 6.949 7.600 -0.651 RESID 24 (Q): N 118.007 118.007 116.060 1.947 RESID 24 (Q): HA 4.473 4.473 4.544 -0.071 RESID 24 (Q): C 175.200 175.200 176.226 -1.026 RESID 24 (Q): CA 57.851 57.851 54.082 3.769 RESID 24 (Q): CB 29.025 29.025 29.035 -0.010 RESID 24 (Q): H 7.419 7.419 7.962 -0.542 RESID 25 (E): N 114.406 114.406 122.965 -8.559 RESID 25 (E): HA 4.296 4.296 4.350 -0.054 RESID 25 (E): C 175.500 175.500 175.290 0.210 RESID 25 (E): CA 54.850 54.850 55.422 -0.572 RESID 25 (E): CB 29.660 29.660 28.260 1.400 RESID 25 (E): H 7.148 7.148 8.264 -1.116 RESID 26 (T): N 116.297 116.297 118.310 -2.013 RESID 26 (T): HA 3.808 3.808 4.599 -0.791 RESID 26 (T): C 172.700 172.700 173.240 -0.540 RESID 26 (T): CA 64.750 64.750 61.441 3.309 RESID 26 (T): CB 69.899 69.899 70.316 -0.417 RESID 26 (T): H 7.178 7.178 8.258 -1.080 RESID 27 (L): N 128.394 128.394 129.933 -1.539 RESID 27 (L): HA 4.774 4.774 4.418 0.356 RESID 27 (L): C 176.600 176.600 175.495 1.105 RESID 27 (L): CA 54.566 54.566 55.743 -1.177 RESID 27 (L): CB 42.977 42.977 43.305 -0.328 RESID 27 (L): H 8.381 8.381 8.920 -0.539 RESID 28 (V): N 117.407 117.407 121.695 -4.288 RESID 28 (V): HA 5.108 5.108 5.384 -0.276 RESID 28 (V): C 173.600 173.600 174.818 -1.218 RESID 28 (V): CA 58.968 58.968 58.651 0.317 RESID 28 (V): CB 36.828 36.828 34.964 1.864 RESID 28 (V): H 9.682 9.682 9.160 0.522 RESID 29 (R): N 121.300 121.300 123.601 -2.301 RESID 29 (R): HA 5.236 5.236 4.754 0.482 RESID 29 (R): C 174.700 174.700 174.067 0.633 RESID 29 (R): CA 52.103 52.103 52.944 -0.841 RESID 29 (R): CB 32.119 32.119 31.298 0.821 RESID 29 (R): H 9.164 9.164 8.479 0.685 RESID 33 (L): N 118.497 118.497 119.449 -0.952 RESID 33 (L): HA 4.063 4.063 4.279 -0.216 RESID 33 (L): C 178.140 178.140 178.662 -0.522 RESID 33 (L): CA 57.855 57.855 56.405 1.450 RESID 33 (L): CB 41.146 41.146 42.005 -0.859 RESID 33 (L): H 8.807 8.807 8.435 0.372 RESID 34 (L): N 118.106 118.106 120.716 -2.610 RESID 34 (L): HA 3.927 3.927 3.990 -0.063 RESID 34 (L): C 177.700 177.700 178.768 -1.068 RESID 34 (L): CA 56.526 56.526 57.983 -1.457 RESID 34 (L): CB 40.401 40.401 41.265 -0.864 RESID 34 (L): H 7.298 7.298 7.674 -0.376 RESID 35 (L): N 119.900 119.900 112.973 6.927 RESID 35 (L): HA 3.682 3.682 4.242 -0.560 RESID 35 (L): C 177.500 177.500 178.897 -1.397 RESID 35 (L): CA 57.820 57.820 56.821 0.999 RESID 35 (L): CB 41.257 41.257 40.304 0.953 RESID 35 (L): H 8.521 8.521 8.276 0.245 RESID 36 (K): N 118.000 118.000 119.947 -1.947 RESID 36 (K): HA 3.727 3.727 4.103 -0.376 RESID 36 (K): C 179.100 179.100 178.590 0.510 RESID 36 (K): CA 59.338 59.338 59.047 0.291 RESID 36 (K): CB 31.912 31.912 32.740 -0.828 RESID 36 (K): H 7.824 7.824 8.286 -0.462 RESID 37 (L): N 120.701 120.701 120.146 0.555 RESID 37 (L): HA 3.668 3.668 4.166 -0.498 RESID 37 (L): C 180.200 180.200 178.839 1.361 RESID 37 (L): CA 59.088 59.088 58.224 0.865 RESID 37 (L): CB 40.927 40.927 42.191 -1.264 RESID 37 (L): H 7.230 7.230 7.543 -0.313 RESID 38 (L): N 120.600 120.600 116.093 4.507 RESID 38 (L): HA 3.460 3.460 3.944 -0.484 RESID 38 (L): C 178.900 178.900 178.667 0.233 RESID 38 (L): CA 57.802 57.802 58.046 -0.244 RESID 38 (L): CB 39.284 39.284 40.831 -1.547 RESID 38 (L): H 8.124 8.124 7.718 0.406 RESID 39 (K): N 118.000 118.000 118.939 -0.939 RESID 39 (K): HA 4.163 4.163 4.105 0.058 RESID 39 (K): C 180.108 180.108 177.584 2.524 RESID 39 (K): CA 59.005 59.005 58.722 0.283 RESID 39 (K): CB 29.722 29.722 32.268 -2.546 RESID 39 (K): H 8.678 8.678 7.695 0.983 RESID 40 (S): N 116.993 116.993 113.395 3.598 RESID 40 (S): HA 4.269 4.269 4.279 -0.010 RESID 40 (S): C 175.000 175.000 175.686 -0.686 RESID 40 (S): CA 61.287 61.287 60.271 1.016 RESID 40 (S): CB 62.907 62.907 63.311 -0.404 RESID 40 (S): H 7.763 7.763 7.830 -0.067 RESID 41 (V): N 112.903 112.903 117.458 -4.555 RESID 41 (V): HA 4.667 4.667 3.985 0.682 RESID 41 (V): C 175.300 175.300 176.867 -1.567 RESID 41 (V): CA 60.235 60.235 62.642 -2.406 RESID 41 (V): CB 30.615 30.615 32.466 -1.851 RESID 41 (V): H 7.143 7.143 7.444 -0.301 RESID 42 (G): N 105.906 105.906 106.184 -0.278 RESID 42 (G): C 174.300 174.300 173.519 0.781 RESID 42 (G): CA 45.132 45.132 44.904 0.228 RESID 42 (G): H 7.354 7.354 7.507 -0.153 RESID 43 (A): N 125.097 125.097 125.877 -0.780 RESID 43 (A): HA 3.901 3.901 3.595 0.306 RESID 43 (A): C 177.900 177.900 177.335 0.565 RESID 43 (A): CA 53.000 53.000 52.180 0.820 RESID 43 (A): CB 18.064 18.064 16.984 1.080 RESID 43 (A): H 7.246 7.246 7.869 -0.623 RESID 44 (Q): N 118.000 118.000 122.878 -4.878 RESID 44 (Q): H 8.676 8.676 8.104 0.572 RESID 45 (K): N 117.985 117.985 121.452 -3.467 RESID 45 (K): H 7.247 7.247 8.078 -0.831 RESID 46 (D): HA 4.461 4.461 4.347 0.114 RESID 46 (D): CA 55.323 55.323 55.673 -0.350 RESID 47 (T): N 111.306 111.306 108.294 3.012 RESID 47 (T): HA 4.921 4.921 4.140 0.781 RESID 47 (T): C 171.900 171.900 172.592 -0.692 RESID 47 (T): CA 60.259 60.259 60.460 -0.201 RESID 47 (T): CB 71.478 71.478 71.234 0.244 RESID 47 (T): H 6.869 6.869 7.217 -0.348 RESID 48 (Y): N 119.895 119.895 119.417 0.478 RESID 48 (Y): HA 4.722 4.722 5.092 -0.370 RESID 48 (Y): C 175.700 175.700 175.993 -0.293 RESID 48 (Y): CA 56.966 56.966 55.390 1.576 RESID 48 (Y): CB 45.567 45.567 41.521 4.046 RESID 48 (Y): H 8.614 8.614 8.046 0.568 RESID 49 (T): N 110.720 110.720 113.163 -2.443 RESID 49 (T): HA 5.318 5.318 4.902 0.416 RESID 49 (T): C 178.400 178.400 176.310 2.090 RESID 49 (T): CA 61.019 61.019 59.987 1.032 RESID 49 (T): CB 71.104 71.104 71.062 0.042 RESID 49 (T): H 8.761 8.761 8.854 -0.093 RESID 50 (M): N 121.906 121.906 122.015 -0.109 RESID 50 (M): HA 4.196 4.196 4.156 0.040 RESID 50 (M): C 178.300 178.300 177.420 0.880 RESID 50 (M): CA 57.557 57.557 58.903 -1.345 RESID 50 (M): CB 30.037 30.037 32.424 -2.387 RESID 50 (M): H 7.901 7.901 9.003 -1.102 RESID 51 (K): N 115.600 115.600 118.585 -2.985 RESID 51 (K): HA 4.285 4.285 4.230 0.055 RESID 51 (K): C 179.100 179.100 179.034 0.066 RESID 51 (K): CA 59.322 59.322 59.380 -0.058 RESID 51 (K): CB 32.140 32.140 32.171 -0.031 RESID 51 (K): H 8.413 8.413 7.592 0.821 RESID 52 (E): N 120.906 120.906 120.174 0.732 RESID 52 (E): HA 4.403 4.403 3.802 0.601 RESID 52 (E): C 178.200 178.200 178.321 -0.121 RESID 52 (E): CA 58.778 58.778 58.907 -0.129 RESID 52 (E): CB 31.790 31.790 29.513 2.277 RESID 52 (E): H 7.646 7.646 8.046 -0.400 RESID 53 (V): N 120.300 120.300 119.919 0.381 RESID 53 (V): HA 3.181 3.181 3.740 -0.559 RESID 53 (V): C 177.500 177.500 178.021 -0.521 RESID 53 (V): CA 67.425 67.425 66.750 0.675 RESID 53 (V): CB 30.360 30.360 30.978 -0.618 RESID 53 (V): H 7.972 7.972 8.337 -0.365 RESID 54 (L): N 120.594 120.594 117.516 3.078 RESID 54 (L): HA 3.684 3.684 4.008 -0.324 RESID 54 (L): C 178.900 178.900 179.062 -0.162 RESID 54 (L): CA 55.110 55.110 57.037 -1.927 RESID 54 (L): CB 39.237 39.237 39.818 -0.581 RESID 54 (L): H 8.063 8.063 7.676 0.387 RESID 55 (F): N 120.300 120.300 119.350 0.950 RESID 55 (F): HA 3.951 3.951 4.086 -0.135 RESID 55 (F): C 177.900 177.900 177.471 0.429 RESID 55 (F): CA 61.017 61.017 61.924 -0.907 RESID 55 (F): CB 38.083 38.083 38.921 -0.838 RESID 55 (F): H 7.339 7.339 7.391 -0.052 RESID 56 (Y): N 119.500 119.500 117.147 2.353 RESID 56 (Y): HA 3.740 3.740 3.966 -0.226 RESID 56 (Y): C 178.200 178.200 178.261 -0.061 RESID 56 (Y): CA 62.737 62.737 60.986 1.751 RESID 56 (Y): CB 38.869 38.869 37.293 1.576 RESID 56 (Y): H 8.074 8.074 7.338 0.736 RESID 57 (L): N 119.895 119.895 119.606 0.289 RESID 57 (L): HA 3.858 3.858 4.201 -0.343 RESID 57 (L): C 178.800 178.800 179.802 -1.002 RESID 57 (L): CA 57.567 57.567 58.008 -0.441 RESID 57 (L): CB 42.158 42.158 41.414 0.744 RESID 57 (L): H 8.628 8.628 8.291 0.337 RESID 58 (G): N 107.015 107.015 106.927 0.088 RESID 58 (G): C 175.028 175.028 175.915 -0.887 RESID 58 (G): CA 47.103 47.103 46.935 0.168 RESID 58 (G): H 8.245 8.245 8.234 0.011 RESID 59 (Q): N 119.400 119.400 120.765 -1.365 RESID 59 (Q): HA 3.793 3.793 3.902 -0.109 RESID 59 (Q): C 178.900 178.900 177.275 1.625 RESID 59 (Q): CA 58.023 58.023 58.101 -0.078 RESID 59 (Q): CB 28.883 28.883 28.608 0.275 RESID 59 (Q): H 7.400 7.400 8.252 -0.852 RESID 60 (Y): N 123.589 123.589 122.119 1.470 RESID 60 (Y): HA 3.687 3.687 4.142 -0.455 RESID 60 (Y): C 175.700 175.700 177.508 -1.808 RESID 60 (Y): CA 62.621 62.621 59.975 2.646 RESID 60 (Y): CB 38.069 38.069 37.943 0.126 RESID 60 (Y): H 8.521 8.521 7.923 0.598 RESID 61 (I): N 118.996 118.996 118.649 0.347 RESID 61 (I): HA 3.125 3.125 3.315 -0.190 RESID 61 (I): C 177.600 177.600 177.997 -0.397 RESID 61 (I): CA 65.908 65.908 65.735 0.173 RESID 61 (I): CB 38.093 38.093 37.493 0.600 RESID 61 (I): H 8.240 8.240 7.428 0.812 RESID 62 (M): N 115.500 115.500 117.222 -1.722 RESID 62 (M): HA 4.333 4.333 3.590 0.743 RESID 62 (M): C 180.000 180.000 177.821 2.179 RESID 62 (M): CA 57.270 57.270 58.616 -1.346 RESID 62 (M): CB 30.961 30.961 32.509 -1.548 RESID 62 (M): H 7.750 7.750 7.244 0.506 RESID 63 (T): N 117.070 117.070 112.102 4.968 RESID 63 (T): HA 3.865 3.865 4.162 -0.297 RESID 63 (T): C 176.200 176.200 176.076 0.124 RESID 63 (T): CA 65.992 65.992 64.661 1.331 RESID 63 (T): CB 68.857 68.857 69.144 -0.287 RESID 63 (T): H 8.423 8.423 7.901 0.522 RESID 64 (K): N 118.512 118.512 119.114 -0.602 RESID 64 (K): HA 3.954 3.954 4.454 -0.500 RESID 64 (K): C 174.500 174.500 176.181 -1.681 RESID 64 (K): CA 55.027 55.027 55.571 -0.544 RESID 64 (K): CB 30.673 30.673 33.342 -2.669 RESID 64 (K): H 7.678 7.678 7.758 -0.080 RESID 65 (R): N 115.400 115.400 116.493 -1.093 RESID 65 (R): HA 3.764 3.764 4.072 -0.308 RESID 65 (R): C 175.900 175.900 176.496 -0.596 RESID 65 (R): CA 56.475 56.475 56.666 -0.191 RESID 65 (R): CB 25.911 25.911 27.280 -1.369 RESID 65 (R): H 7.467 7.467 8.034 -0.567 RESID 66 (L): N 115.591 115.591 115.827 -0.236 RESID 66 (L): HA 4.335 4.335 4.233 0.102 RESID 66 (L): C 175.400 175.400 177.049 -1.649 RESID 66 (L): CA 54.526 54.526 54.894 -0.368 RESID 66 (L): CB 41.682 41.682 41.229 0.453 RESID 66 (L): H 7.612 7.612 7.967 -0.355 RESID 67 (Y): N 116.298 116.298 115.412 0.886 RESID 67 (Y): HA 4.751 4.751 4.764 -0.013 RESID 67 (Y): C 173.576 173.576 174.665 -1.089 RESID 67 (Y): CA 55.334 55.334 53.650 1.684 RESID 67 (Y): CB 40.410 40.410 38.299 2.111 RESID 67 (Y): H 7.127 7.127 7.570 -0.443 RESID 68 (D): N 124.792 124.792 126.023 -1.231 RESID 68 (D): C 175.741 175.741 176.373 -0.632 RESID 68 (D): CA 53.209 53.209 52.571 0.638 RESID 68 (D): CB 42.503 42.503 40.433 2.070 RESID 68 (D): H 8.205 8.205 8.906 -0.701 RESID 69 (E): N 123.507 123.507 123.873 -0.366 RESID 69 (E): HA 3.797 3.797 4.353 -0.556 RESID 69 (E): C 176.859 176.859 176.186 0.673 RESID 69 (E): CA 57.980 57.980 55.629 2.351 RESID 69 (E): CB 29.260 29.260 27.990 1.270 RESID 69 (E): H 8.440 8.440 8.193 0.247 RESID 70 (K): N 117.904 117.904 118.694 -0.790 RESID 70 (K): HA 4.325 4.325 4.037 0.288 RESID 70 (K): C 177.016 177.016 177.171 -0.155 RESID 70 (K): CA 57.040 57.040 58.624 -1.584 RESID 70 (K): CB 32.090 32.090 32.566 -0.475 RESID 70 (K): H 8.208 8.208 7.894 0.314 RESID 71 (Q): N 118.762 118.762 114.619 4.143 RESID 71 (Q): HA 4.325 4.325 4.393 -0.068 RESID 71 (Q): C 175.300 175.300 176.462 -1.162 RESID 71 (Q): CA 54.920 54.920 56.188 -1.268 RESID 71 (Q): CB 28.850 28.850 29.010 -0.160 RESID 71 (Q): H 7.934 7.934 8.173 -0.239 RESID 72 (Q): N 118.200 118.200 119.089 -0.889 RESID 72 (Q): HA 4.035 4.035 4.462 -0.427 RESID 72 (Q): C 175.022 175.022 176.134 -1.112 RESID 72 (Q): CA 57.210 57.210 54.503 2.707 RESID 72 (Q): CB 27.880 27.880 30.626 -2.746 RESID 72 (Q): H 8.051 8.051 7.964 0.087 RESID 74 (I): N 120.607 120.607 120.870 -0.263 RESID 74 (I): HA 4.313 4.313 3.712 0.601 RESID 74 (I): C 174.400 174.400 175.126 -0.726 RESID 74 (I): CA 58.521 58.521 62.642 -4.121 RESID 74 (I): CB 38.242 38.242 39.004 -0.762 RESID 75 (V): N 126.197 126.197 125.783 0.414 RESID 75 (V): HA 3.760 3.760 4.501 -0.741 RESID 75 (V): C 174.100 174.100 173.521 0.579 RESID 75 (V): CA 60.538 60.538 59.064 1.474 RESID 75 (V): CB 31.759 31.759 34.264 -2.505 RESID 75 (V): H 8.274 8.274 7.900 0.374 RESID 76 (Y): N 126.301 126.301 126.989 -0.688 RESID 76 (Y): HA 4.569 4.569 5.474 -0.905 RESID 76 (Y): C 175.000 175.000 176.133 -1.133 RESID 76 (Y): CA 57.648 57.648 57.246 0.402 RESID 76 (Y): CB 38.188 38.188 41.079 -2.891 RESID 76 (Y): H 8.110 8.110 7.985 0.125 RESID 77 (C): N 117.781 117.781 117.265 0.516 RESID 77 (C): HA 4.782 4.782 4.785 -0.003 RESID 77 (C): C 173.429 173.429 173.768 -0.339 RESID 77 (C): CA 55.361 55.361 56.722 -1.361 RESID 77 (C): CB 29.255 29.255 31.013 -1.758 RESID 77 (C): H 8.295 8.295 8.564 -0.269 RESID 78 (S): N 116.896 116.896 115.699 1.197 RESID 78 (S): HA 4.182 4.182 4.691 -0.509 RESID 78 (S): CA 60.064 60.064 57.053 3.011 RESID 78 (S): CB 63.122 63.122 65.383 -2.261 RESID 78 (S): H 7.585 7.585 8.380 -0.795 RESID 79 (N): N 118.100 118.100 117.769 0.331 RESID 79 (N): HA 4.631 4.631 4.611 0.020 RESID 79 (N): C 172.700 172.700 174.768 -2.068 RESID 79 (N): CA 52.850 52.850 54.293 -1.443 RESID 79 (N): CB 37.796 37.796 38.357 -0.561 RESID 79 (N): H 8.609 8.609 8.599 0.010 RESID 80 (D): N 118.603 118.603 118.162 0.441 RESID 80 (D): HA 4.774 4.774 4.545 0.229 RESID 80 (D): C 174.900 174.900 178.107 -3.207 RESID 80 (D): CA 52.802 52.802 54.894 -2.092 RESID 80 (D): CB 47.221 47.221 41.219 6.002 RESID 80 (D): H 7.549 7.549 7.793 -0.244 RESID 81 (L): N 129.094 129.094 118.785 10.309 RESID 81 (L): HA 4.109 4.109 4.375 -0.266 RESID 81 (L): C 177.800 177.800 178.003 -0.203 RESID 81 (L): CA 57.666 57.666 57.042 0.624 RESID 81 (L): CB 42.026 42.026 41.285 0.741 RESID 81 (L): H 8.411 8.411 8.948 -0.537 RESID 82 (L): N 118.601 118.601 121.716 -3.115 RESID 82 (L): HA 3.464 3.464 4.248 -0.784 RESID 82 (L): C 178.100 178.100 178.436 -0.336 RESID 82 (L): CA 57.811 57.811 55.903 1.908 RESID 82 (L): CB 42.416 42.416 40.618 1.798 RESID 82 (L): H 9.777 9.777 8.144 1.633 RESID 83 (G): N 105.800 105.800 106.641 -0.841 RESID 83 (G): C 176.900 176.900 175.112 1.788 RESID 83 (G): CA 47.554 47.554 46.586 0.968 RESID 83 (G): H 7.592 7.592 7.816 -0.224 RESID 84 (D): N 123.089 123.089 121.486 1.603 RESID 84 (D): HA 4.282 4.282 4.445 -0.163 RESID 84 (D): C 178.600 178.600 177.200 1.400 RESID 84 (D): CA 56.580 56.580 56.755 -0.175 RESID 84 (D): CB 39.895 39.895 40.571 -0.676 RESID 84 (D): H 7.366 7.366 8.310 -0.944 RESID 85 (L): N 118.800 118.800 117.889 0.911 RESID 85 (L): HA 3.987 3.987 3.974 0.013 RESID 85 (L): C 178.900 178.900 178.193 0.707 RESID 85 (L): CA 56.984 56.984 56.812 0.172 RESID 85 (L): CB 41.221 41.221 42.004 -0.783 RESID 85 (L): H 7.981 7.981 7.358 0.623 RESID 86 (F): N 117.812 117.812 115.526 2.286 RESID 86 (F): HA 4.402 4.402 4.225 0.177 RESID 86 (F): C 176.400 176.400 177.281 -0.881 RESID 86 (F): CA 55.833 55.833 59.422 -3.589 RESID 86 (F): CB 37.328 37.328 39.256 -1.928 RESID 86 (F): H 8.531 8.531 7.345 1.186 RESID 87 (G): N 107.899 107.899 107.232 0.667 RESID 87 (G): C 173.800 173.800 173.856 -0.056 RESID 87 (G): CA 45.887 45.887 45.696 0.192 RESID 87 (G): H 8.150 8.150 7.967 0.183 RESID 88 (V): N 108.596 108.596 113.929 -5.333 RESID 88 (V): HA 4.897 4.897 4.763 0.134 RESID 88 (V): C 174.100 174.100 174.214 -0.114 RESID 88 (V): CA 56.703 56.703 57.989 -1.286 RESID 88 (V): CB 34.799 34.799 33.565 1.234 RESID 88 (V): H 7.073 7.073 7.533 -0.460 RESID 89 (P): HA 4.342 4.342 4.686 -0.344 RESID 89 (P): CA 62.880 62.880 64.414 -1.534 RESID 89 (P): CB 31.620 31.620 32.265 -0.645 RESID 90 (S): N 110.799 110.799 114.655 -3.856 RESID 90 (S): HA 5.362 5.362 4.788 0.574 RESID 90 (S): C 172.300 172.300 173.251 -0.951 RESID 90 (S): CA 56.470 56.470 56.505 -0.035 RESID 90 (S): CB 64.481 64.481 64.681 -0.200 RESID 90 (S): H 7.115 7.115 7.569 -0.454 RESID 91 (F): N 112.909 112.909 120.192 -7.283 RESID 91 (F): HA 4.761 4.761 4.795 -0.034 RESID 91 (F): C 171.600 171.600 174.610 -3.010 RESID 91 (F): CA 56.549 56.549 55.141 1.408 RESID 91 (F): CB 39.765 39.765 40.513 -0.748 RESID 91 (F): H 8.008 8.008 8.525 -0.517 RESID 92 (S): N 113.293 113.293 119.656 -6.363 RESID 92 (S): HA 5.184 5.184 4.375 0.809 RESID 92 (S): C 177.900 177.900 175.799 2.101 RESID 92 (S): CA 55.256 55.256 58.291 -3.035 RESID 92 (S): CB 63.592 63.592 63.094 0.498 RESID 92 (S): H 8.708 8.708 8.668 0.040 RESID 93 (V): N 121.309 121.309 126.821 -5.512 RESID 93 (V): HA 4.306 4.306 3.785 0.521 RESID 93 (V): C 173.760 173.760 175.650 -1.890 RESID 93 (V): CA 63.973 63.973 65.275 -1.302 RESID 93 (V): CB 31.402 31.402 32.137 -0.735 RESID 93 (V): H 8.879 8.879 8.085 0.794 RESID 94 (K): N 113.118 113.118 114.054 -0.936 RESID 94 (K): HA 4.380 4.380 3.854 0.526 RESID 94 (K): C 177.300 177.300 177.216 0.084 RESID 94 (K): CA 55.036 55.036 56.901 -1.865 RESID 94 (K): CB 32.231 32.231 31.904 0.327 RESID 94 (K): H 7.836 7.836 7.915 -0.079 RESID 95 (E): N 119.700 119.700 120.533 -0.833 RESID 95 (E): HA 4.485 4.485 4.393 0.092 RESID 95 (E): C 176.100 176.100 176.471 -0.371 RESID 95 (E): CA 54.586 54.586 54.960 -0.374 RESID 95 (E): CB 27.942 27.942 27.529 0.413 RESID 95 (E): H 6.901 6.901 7.965 -1.064 RESID 96 (H): N 121.512 121.512 120.959 0.553 RESID 96 (H): HA 4.357 4.357 4.145 0.212 RESID 96 (H): C 177.300 177.300 177.068 0.232 RESID 96 (H): CA 58.495 58.495 60.452 -1.957 RESID 96 (H): CB 30.965 30.965 29.521 1.444 RESID 96 (H): H 7.568 7.568 6.959 0.609 RESID 97 (R): N 120.300 120.300 119.034 1.266 RESID 97 (R): HA 3.888 3.888 3.977 -0.089 RESID 97 (R): C 177.800 177.800 177.667 0.133 RESID 97 (R): CA 57.432 57.432 58.858 -1.427 RESID 97 (R): CB 25.850 25.850 29.502 -3.652 RESID 98 (K): N 120.600 120.600 119.103 1.497 RESID 98 (K): C 178.500 178.500 179.139 -0.639 RESID 98 (K): CA 60.070 60.070 59.579 0.491 RESID 98 (K): CB 31.820 31.820 32.700 -0.880 RESID 98 (K): H 7.741 7.741 8.153 -0.412 RESID 99 (I): N 119.394 119.394 118.899 0.495 RESID 99 (I): HA 3.017 3.017 3.963 -0.946 RESID 99 (I): C 177.000 177.000 178.286 -1.286 RESID 99 (I): CA 65.864 65.864 65.401 0.463 RESID 99 (I): CB 37.684 37.684 37.584 0.100 RESID 99 (I): H 7.585 7.585 8.087 -0.502 RESID 100 (Y): N 121.894 121.894 120.475 1.419 RESID 100 (Y): HA 3.193 3.193 4.204 -1.011 RESID 100 (Y): C 176.500 176.500 178.408 -1.908 RESID 100 (Y): CA 63.706 63.706 62.209 1.497 RESID 100 (Y): CB 37.142 37.142 37.746 -0.604 RESID 100 (Y): H 8.430 8.430 8.841 -0.411 RESID 101 (T): N 113.693 113.693 114.047 -0.354 RESID 101 (T): HA 3.805 3.805 4.015 -0.210 RESID 101 (T): C 176.100 176.100 175.613 0.487 RESID 101 (T): CA 67.003 67.003 66.194 0.809 RESID 101 (T): CB 68.496 68.496 68.695 -0.199 RESID 101 (T): H 8.232 8.232 8.058 0.174 RESID 102 (M): N 119.500 119.500 119.395 0.105 RESID 102 (M): C 178.000 178.000 178.152 -0.152 RESID 102 (M): CA 59.360 59.360 57.317 2.043 RESID 102 (M): CB 31.110 31.110 32.446 -1.336 RESID 102 (M): H 7.461 7.461 7.559 -0.098 RESID 103 (I): N 120.103 120.103 120.102 0.001 RESID 103 (I): HA 3.163 3.163 3.535 -0.372 RESID 103 (I): C 178.700 178.700 178.261 0.439 RESID 103 (I): CA 66.114 66.114 65.164 0.950 RESID 103 (I): CB 37.384 37.384 37.732 -0.348 RESID 103 (I): H 7.824 7.824 8.185 -0.361 RESID 104 (Y): N 119.500 119.500 118.528 0.972 RESID 104 (Y): HA 4.066 4.066 4.298 -0.232 RESID 104 (Y): C 177.300 177.300 175.178 2.122 RESID 104 (Y): CA 60.505 60.505 59.851 0.654 RESID 104 (Y): CB 37.643 37.643 38.466 -0.823 RESID 104 (Y): H 8.694 8.694 8.640 0.054 RESID 105 (R): N 114.400 114.400 117.694 -3.294 RESID 105 (R): HA 4.237 4.237 4.194 0.043 RESID 105 (R): C 176.500 176.500 176.157 0.343 RESID 105 (R): CA 58.128 58.128 56.339 1.789 RESID 105 (R): CB 30.266 30.266 31.270 -1.004 RESID 105 (R): H 6.713 6.713 7.649 -0.936 RESID 106 (N): N 116.011 116.011 118.904 -2.893 RESID 106 (N): HA 4.834 4.834 4.768 0.066 RESID 106 (N): C 171.800 171.800 173.144 -1.344 RESID 106 (N): CA 53.484 53.484 53.407 0.077 RESID 106 (N): CB 41.946 41.946 40.195 1.751 RESID 106 (N): H 8.396 8.396 7.967 0.429 RESID 107 (L): N 115.594 115.594 115.899 -0.305 RESID 107 (L): HA 4.779 4.779 4.856 -0.077 RESID 107 (L): C 173.500 173.500 174.813 -1.313 RESID 107 (L): CA 54.230 54.230 52.943 1.287 RESID 107 (L): CB 45.490 45.490 44.220 1.270 RESID 107 (L): H 7.551 7.551 7.245 0.306 RESID 108 (V): N 117.493 117.493 123.084 -5.591 RESID 108 (V): HA 4.314 4.314 4.406 -0.092 RESID 108 (V): C 175.100 175.100 174.606 0.494 RESID 108 (V): CA 60.620 60.620 60.324 0.296 RESID 108 (V): CB 34.322 34.322 32.325 1.997 RESID 108 (V): H 7.906 7.906 8.612 -0.706 RESID 109 (V): N 128.100 128.100 125.798 2.302 RESID 109 (V): HA 3.979 3.979 4.410 -0.431 RESID 109 (V): C 176.000 176.000 175.458 0.542 RESID 109 (V): CA 63.319 63.319 62.478 0.841 RESID 109 (V): CB 31.909 31.909 32.352 -0.443 RESID 109 (V): H 8.740 8.740 8.502 0.238 RESID 110 (V): N 127.704 127.704 123.185 4.519 RESID 110 (V): HA 3.785 3.785 4.184 -0.399 RESID 110 (V): C 175.300 175.300 176.483 -1.183 RESID 110 (V): CB 31.890 31.890 32.504 -0.614 RESID 110 (V): H 8.283 8.283 8.700 -0.417 RESID 111 (N): N 122.500 122.500 117.971 4.529 RESID 111 (N): HA 4.626 4.626 4.935 -0.309 RESID 111 (N): C 174.728 174.728 173.584 1.144 RESID 111 (N): CA 52.818 52.818 52.923 -0.105 RESID 111 (N): CB 38.664 38.664 40.771 -2.107 RESID 111 (N): H 8.488 8.488 8.303 0.185 RESID 112 (Q): N 121.700 121.700 119.850 1.850 RESID 112 (Q): HA 4.194 4.194 4.700 -0.506 RESID 112 (Q): C 175.600 175.600 175.468 0.132 RESID 112 (Q): CA 55.958 55.958 55.069 0.889 RESID 112 (Q): CB 29.975 29.975 31.081 -1.106 RESID 112 (Q): H 8.366 8.366 8.415 -0.049 RESID 113 (Q): N 122.200 122.200 120.113 2.087 RESID 113 (Q): C 176.200 176.200 175.126 1.074 RESID 113 (Q): CA 56.500 56.500 56.548 -0.048 RESID 113 (Q): CB 30.030 30.030 29.620 0.410 RESID 113 (Q): H 8.331 8.331 8.636 -0.305 RESID 115 (S): N 116.889 116.889 115.699 1.190 RESID 115 (S): HA 4.392 4.392 4.597 -0.205 RESID 115 (S): C 174.412 174.412 175.234 -0.822 RESID 115 (S): CA 57.837 57.837 58.934 -1.097 RESID 115 (S): CB 63.574 63.574 64.096 -0.522 RESID 115 (S): H 8.302 8.302 8.694 -0.392 RESID 116 (S): N 118.000 118.000 115.388 2.612 RESID 116 (S): HA 4.381 4.381 4.586 -0.205 RESID 116 (S): C 174.100 174.100 173.189 0.911 RESID 116 (S): CA 58.062 58.062 57.113 0.949 RESID 116 (S): CB 63.460 63.460 64.389 -0.929 RESID 116 (S): H 8.350 8.350 7.759 0.591 RESID 117 (D): N 122.400 122.400 121.511 0.889 RESID 117 (D): HA 4.551 4.551 4.592 -0.041 RESID 117 (D): C 176.200 176.200 175.510 0.690 RESID 117 (D): CA 54.140 54.140 55.083 -0.943 RESID 117 (D): CB 40.980 40.980 41.129 -0.149 RESID 117 (D): H 8.274 8.274 8.389 -0.115 RESID 118 (S): N 116.593 116.593 120.196 -3.603 RESID 118 (S): HA 4.296 4.296 4.684 -0.388 RESID 118 (S): C 175.000 175.000 174.796 0.204 RESID 118 (S): CA 58.660 58.660 57.449 1.211 RESID 118 (S): CB 63.550 63.550 64.102 -0.552 RESID 118 (S): H 8.210 8.210 8.422 -0.212 RESID 119 (G): N 110.896 110.896 112.307 -1.411 RESID 119 (G): C 174.100 174.100 174.439 -0.339 RESID 119 (G): CA 45.180 45.180 46.207 -1.027 RESID 119 (G): H 8.376 8.376 8.736 -0.360 RESID 120 (T): N 113.503 113.503 111.717 1.786 RESID 120 (T): HA 4.255 4.255 4.418 -0.163 RESID 120 (T): C 174.385 174.385 173.451 0.934 RESID 120 (T): CA 61.490 61.490 60.704 0.786 RESID 120 (T): CB 69.690 69.690 71.196 -1.506 RESID 120 (T): H 7.932 7.932 7.552 0.380 RESID 121 (S): N 118.800 118.800 114.939 3.861 RESID 121 (S): HA 4.354 4.354 4.665 -0.311 RESID 121 (S): C 174.120 174.120 173.993 0.127 RESID 121 (S): CA 57.876 57.876 57.708 0.168 RESID 121 (S): CB 63.650 63.650 64.133 -0.483 RESID 121 (S): H 8.284 8.284 8.138 0.146 RESID 122 (V): N 121.801 121.801 121.088 0.713 RESID 122 (V): HA 4.070 4.070 4.418 -0.348 RESID 122 (V): C 175.900 175.900 175.034 0.866 RESID 122 (V): CA 61.859 61.859 61.360 0.499 RESID 122 (V): CB 32.315 32.315 34.225 -1.910 RESID 122 (V): H 8.131 8.131 8.477 -0.346 RESID 123 (S): N 119.593 119.593 122.748 -3.155 RESID 123 (S): HA 4.331 4.331 4.735 -0.404 RESID 123 (S): C 174.000 174.000 173.923 0.077 RESID 123 (S): CA 57.780 57.780 57.853 -0.073 RESID 123 (S): CB 63.720 63.720 65.813 -2.093 RESID 123 (S): H 8.277 8.277 8.513 -0.236 RESID 124 (E): N 123.501 123.501 120.292 3.209 RESID 124 (E): HA 4.186 4.186 4.401 -0.215 RESID 124 (E): C 175.060 175.060 176.068 -1.008 RESID 124 (E): CA 56.200 56.200 56.634 -0.434 RESID 124 (E): CB 30.270 30.270 30.002 0.268 RESID 124 (E): H 8.378 8.378 8.837 -0.459 N HA C CA CB H RESID 3 (N): 2.348 ----- ----- ----- ----- -0.236 RESID 6 (M): -1.797 ----- ----- -11.721 -7.070 -1.035 RESID 7 (S): 1.155 -0.006 3.460 -1.988 0.407 -0.360 RESID 8 (V): 5.918 -0.066 7.392 -5.000 9.535 0.124 RESID 9 (P): ----- -0.452 -0.134 ----- ----- ----- RESID 10 (T): 0.158 -0.231 -0.769 -2.906 0.171 -0.572 RESID 11 (D): 2.964 -0.381 -0.847 0.423 -1.208 -0.432 RESID 12 (G): -0.159 ----- -0.493 -0.424 ----- -0.773 RESID 13 (A): -0.022 0.909 2.175 0.867 0.578 0.360 RESID 14 (V): -0.131 0.185 -1.225 -0.198 0.943 -0.336 RESID 15 (T): 0.392 0.156 0.182 -1.643 -0.256 -0.025 RESID 16 (T): -0.348 0.474 0.364 -3.810 -3.799 0.212 RESID 17 (S): 5.979 -0.209 ----- -0.874 -1.110 -0.391 RESID 18 (Q): 1.105 -0.420 -1.199 -0.012 -0.260 0.449 RESID 19 (I): 1.841 0.203 -0.065 -4.306 1.753 -1.440 RESID 21 (A): 6.893 -0.069 1.000 0.601 -0.585 0.103 RESID 22 (S): -1.514 -0.307 2.915 0.363 -1.742 0.446 RESID 23 (E): 3.859 -0.405 2.149 1.598 -0.870 -0.651 RESID 24 (Q): 1.947 -0.071 -1.026 3.769 -0.010 -0.542 RESID 25 (E): -8.559 -0.054 0.210 -0.572 1.400 -1.116 RESID 26 (T): -2.013 -0.791 -0.540 3.309 -0.417 -1.080 RESID 27 (L): -1.539 0.356 1.105 -1.177 -0.328 -0.539 RESID 28 (V): -4.288 -0.276 -1.218 0.317 1.864 0.522 RESID 29 (R): -2.301 0.482 0.633 -0.841 0.821 0.685 RESID 33 (L): -0.952 -0.216 -0.522 1.450 -0.859 0.372 RESID 34 (L): -2.610 -0.063 -1.068 -1.457 -0.864 -0.376 RESID 35 (L): 6.927 -0.560 -1.397 0.999 0.953 0.245 RESID 36 (K): -1.947 -0.376 0.510 0.291 -0.828 -0.462 RESID 37 (L): 0.555 -0.498 1.361 0.865 -1.264 -0.313 RESID 38 (L): 4.507 -0.484 0.233 -0.244 -1.547 0.406 RESID 39 (K): -0.939 0.058 2.524 0.283 -2.546 0.983 RESID 40 (S): 3.598 -0.010 -0.686 1.016 -0.404 -0.067 RESID 41 (V): -4.555 0.682 -1.567 -2.406 -1.851 -0.301 RESID 42 (G): -0.278 ----- 0.781 0.228 ----- -0.153 RESID 43 (A): -0.780 0.306 0.565 0.820 1.080 -0.623 RESID 44 (Q): -4.878 ----- ----- ----- ----- 0.572 RESID 45 (K): -3.467 ----- ----- ----- ----- -0.831 RESID 46 (D): ----- 0.114 ----- -0.350 ----- ----- RESID 47 (T): 3.012 0.781 -0.692 -0.201 0.244 -0.348 RESID 48 (Y): 0.478 -0.370 -0.293 1.576 4.046 0.568 RESID 49 (T): -2.443 0.416 2.090 1.032 0.042 -0.093 RESID 50 (M): -0.109 0.040 0.880 -1.345 -2.387 -1.102 RESID 51 (K): -2.985 0.055 0.066 -0.058 -0.031 0.821 RESID 52 (E): 0.732 0.601 -0.121 -0.129 2.277 -0.400 RESID 53 (V): 0.381 -0.559 -0.521 0.675 -0.618 -0.365 RESID 54 (L): 3.078 -0.324 -0.162 -1.927 -0.581 0.387 RESID 55 (F): 0.950 -0.135 0.429 -0.907 -0.838 -0.052 RESID 56 (Y): 2.353 -0.226 -0.061 1.751 1.576 0.736 RESID 57 (L): 0.289 -0.343 -1.002 -0.441 0.744 0.337 RESID 58 (G): 0.088 ----- -0.887 0.168 ----- 0.011 RESID 59 (Q): -1.365 -0.109 1.625 -0.078 0.275 -0.852 RESID 60 (Y): 1.470 -0.455 -1.808 2.646 0.126 0.598 RESID 61 (I): 0.347 -0.190 -0.397 0.173 0.600 0.812 RESID 62 (M): -1.722 0.743 2.179 -1.346 -1.548 0.506 RESID 63 (T): 4.968 -0.297 0.124 1.331 -0.287 0.522 RESID 64 (K): -0.602 -0.500 -1.681 -0.544 -2.669 -0.080 RESID 65 (R): -1.093 -0.308 -0.596 -0.191 -1.369 -0.567 RESID 66 (L): -0.236 0.102 -1.649 -0.368 0.453 -0.355 RESID 67 (Y): 0.886 -0.013 -1.089 1.684 2.111 -0.443 RESID 68 (D): -1.231 ----- -0.632 0.638 2.070 -0.701 RESID 69 (E): -0.366 -0.556 0.673 2.351 1.270 0.247 RESID 70 (K): -0.790 0.288 -0.155 -1.584 -0.475 0.314 RESID 71 (Q): 4.143 -0.068 -1.162 -1.268 -0.160 -0.239 RESID 72 (Q): -0.889 -0.427 -1.112 2.707 -2.746 0.087 RESID 74 (I): -0.263 0.601 -0.726 -4.121 -0.762 ----- RESID 75 (V): 0.414 -0.741 0.579 1.474 -2.505 0.374 RESID 76 (Y): -0.688 -0.905 -1.133 0.402 -2.891 0.125 RESID 77 (C): 0.516 -0.003 -0.339 -1.361 -1.758 -0.269 RESID 78 (S): 1.197 -0.509 ----- 3.011 -2.261 -0.795 RESID 79 (N): 0.331 0.020 -2.068 -1.443 -0.561 0.010 RESID 80 (D): 0.441 0.229 -3.207 -2.092 6.002 -0.244 RESID 81 (L): 10.309 -0.266 -0.203 0.624 0.741 -0.537 RESID 82 (L): -3.115 -0.784 -0.336 1.908 1.798 1.633 RESID 83 (G): -0.841 ----- 1.788 0.968 ----- -0.224 RESID 84 (D): 1.603 -0.163 1.400 -0.175 -0.676 -0.944 RESID 85 (L): 0.911 0.013 0.707 0.172 -0.783 0.623 RESID 86 (F): 2.286 0.177 -0.881 -3.589 -1.928 1.186 RESID 87 (G): 0.667 ----- -0.056 0.192 ----- 0.183 RESID 88 (V): -5.333 0.134 -0.114 -1.286 1.234 -0.460 RESID 89 (P): ----- -0.344 ----- -1.534 -0.645 ----- RESID 90 (S): -3.856 0.574 -0.951 -0.035 -0.200 -0.454 RESID 91 (F): -7.283 -0.034 -3.010 1.408 -0.748 -0.517 RESID 92 (S): -6.363 0.809 2.101 -3.035 0.498 0.040 RESID 93 (V): -5.512 0.521 -1.890 -1.302 -0.735 0.794 RESID 94 (K): -0.936 0.526 0.084 -1.865 0.327 -0.079 RESID 95 (E): -0.833 0.092 -0.371 -0.374 0.413 -1.064 RESID 96 (H): 0.553 0.212 0.232 -1.957 1.444 0.609 RESID 97 (R): 1.266 -0.089 0.133 -1.427 -3.652 ----- RESID 98 (K): 1.497 ----- -0.639 0.491 -0.880 -0.412 RESID 99 (I): 0.495 -0.946 -1.286 0.463 0.100 -0.502 RESID 100 (Y): 1.419 -1.011 -1.908 1.497 -0.604 -0.411 RESID 101 (T): -0.354 -0.210 0.487 0.809 -0.199 0.174 RESID 102 (M): 0.105 ----- -0.152 2.043 -1.336 -0.098 RESID 103 (I): 0.001 -0.372 0.439 0.950 -0.348 -0.361 RESID 104 (Y): 0.972 -0.232 2.122 0.654 -0.823 0.054 RESID 105 (R): -3.294 0.043 0.343 1.789 -1.004 -0.936 RESID 106 (N): -2.893 0.066 -1.344 0.077 1.751 0.429 RESID 107 (L): -0.305 -0.077 -1.313 1.287 1.270 0.306 RESID 108 (V): -5.591 -0.092 0.494 0.296 1.997 -0.706 RESID 109 (V): 2.302 -0.431 0.542 0.841 -0.443 0.238 RESID 110 (V): 4.519 -0.399 -1.183 ----- -0.614 -0.417 RESID 111 (N): 4.529 -0.309 1.144 -0.105 -2.107 0.185 RESID 112 (Q): 1.850 -0.506 0.132 0.889 -1.106 -0.049 RESID 113 (Q): 2.087 ----- 1.074 -0.048 0.410 -0.305 RESID 115 (S): 1.190 -0.205 -0.822 -1.097 -0.522 -0.392 RESID 116 (S): 2.612 -0.205 0.911 0.949 -0.929 0.591 RESID 117 (D): 0.889 -0.041 0.690 -0.943 -0.149 -0.115 RESID 118 (S): -3.603 -0.388 0.204 1.211 -0.552 -0.212 RESID 119 (G): -1.411 ----- -0.339 -1.027 ----- -0.360 RESID 120 (T): 1.786 -0.163 0.934 0.786 -1.506 0.380 RESID 121 (S): 3.861 -0.311 0.127 0.168 -0.483 0.146 RESID 122 (V): 0.713 -0.348 0.866 0.499 -1.910 -0.346 RESID 123 (S): -3.155 -0.404 0.077 -0.073 -2.093 -0.236 RESID 124 (E): 3.209 -0.215 -1.008 -0.434 0.268 -0.459 DATA CS_STAT_INFO N RMS: 2.972 ppm Count: 112 Average Difference: -0.155 +/- 2.981 ppm DATA CS_STAT_INFO HA RMS: 0.424 ppm Count: 110 Average Difference: 0.106 +/- 0.412 ppm DATA CS_STAT_INFO C RMS: 1.390 ppm Count: 106 Average Difference: -0.011 +/- 1.397 ppm DATA CS_STAT_INFO CA RMS: 1.928 ppm Count: 109 Average Difference: 0.182 +/- 1.928 ppm DATA CS_STAT_INFO CB RMS: 1.902 ppm Count: 103 Average Difference: 0.249 +/- 1.895 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 110 Average Difference: 0.101 +/- 0.545 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (C): N 123.192 123.192 119.109 4.083 RESID 2 (C): H 8.252 8.252 8.374 -0.122 RESID 3 (N): N 123.749 123.749 123.880 -0.131 RESID 3 (N): H 8.128 8.128 8.798 -0.670 RESID 6 (M): N 119.009 119.009 120.678 -1.669 RESID 6 (M): CA 43.265 43.265 53.448 -10.183 RESID 6 (M): CB 27.431 27.431 34.724 -7.293 RESID 6 (M): H 7.099 7.099 8.562 -1.462 RESID 7 (S): N 119.000 119.000 115.934 3.066 RESID 7 (S): HA 4.337 4.337 4.327 0.010 RESID 7 (S): C 177.600 177.600 174.534 3.066 RESID 7 (S): CA 57.850 57.850 58.790 -0.940 RESID 7 (S): CB 63.720 63.720 63.195 0.525 RESID 7 (S): H 8.246 8.246 8.472 -0.226 RESID 8 (V): N 126.800 126.800 119.620 7.180 RESID 8 (V): HA 4.290 4.290 3.854 0.436 RESID 8 (V): C 180.600 180.600 174.824 5.776 RESID 8 (V): CA 55.790 55.790 62.007 -6.217 RESID 8 (V): CB 41.860 41.860 30.281 11.579 RESID 8 (V): H 7.988 7.988 8.587 -0.599 RESID 9 (P): HA 4.351 4.351 4.665 -0.314 RESID 9 (P): C 176.757 176.757 176.973 -0.216 RESID 10 (T): N 113.463 113.463 114.195 -0.732 RESID 10 (T): HA 4.235 4.235 4.480 -0.245 RESID 10 (T): C 174.000 174.000 174.343 -0.343 RESID 10 (T): CA 61.265 61.265 63.788 -2.522 RESID 10 (T): CB 69.466 69.466 69.653 -0.187 RESID 10 (T): H 8.109 8.109 8.759 -0.650 RESID 11 (D): N 122.009 122.009 120.293 1.716 RESID 11 (D): HA 4.423 4.423 4.724 -0.301 RESID 11 (D): C 175.900 175.900 176.583 -0.683 RESID 11 (D): CA 54.245 54.245 53.853 0.392 RESID 11 (D): CB 40.957 40.957 42.490 -1.533 RESID 11 (D): H 8.180 8.180 8.361 -0.181 RESID 12 (G): N 108.549 108.549 108.276 0.273 RESID 12 (G): C 171.700 171.700 171.949 -0.249 RESID 12 (G): CA 44.481 44.481 45.234 -0.753 RESID 12 (G): H 7.409 7.409 7.751 -0.342 RESID 13 (A): N 119.600 119.600 119.754 -0.154 RESID 13 (A): HA 4.302 4.302 3.208 1.094 RESID 13 (A): C 176.400 176.400 173.938 2.462 RESID 13 (A): CA 51.676 51.676 50.866 0.810 RESID 13 (A): CB 20.646 20.646 20.344 0.302 RESID 13 (A): H 7.288 7.288 7.151 0.137 RESID 14 (V): N 118.098 118.098 117.615 0.483 RESID 14 (V): HA 4.548 4.548 4.256 0.292 RESID 14 (V): C 174.300 174.300 174.445 -0.145 RESID 14 (V): CA 60.637 60.637 61.294 -0.657 RESID 14 (V): CB 34.173 34.173 33.474 0.699 RESID 14 (V): H 8.091 8.091 8.281 -0.190 RESID 15 (T): N 116.900 116.900 114.760 2.140 RESID 15 (T): HA 4.750 4.750 4.582 0.168 RESID 15 (T): C 173.364 173.364 173.184 0.180 RESID 15 (T): CA 60.011 60.011 61.339 -1.328 RESID 15 (T): CB 71.125 71.125 71.286 -0.161 RESID 15 (T): H 8.303 8.303 8.339 -0.036 RESID 16 (T): N 116.004 116.004 117.075 -1.071 RESID 16 (T): HA 4.678 4.678 4.105 0.573 RESID 16 (T): C 173.665 173.665 173.577 0.088 RESID 16 (T): CA 57.028 57.028 60.682 -3.654 RESID 16 (T): CB 67.263 67.263 71.262 -3.999 RESID 16 (T): H 8.352 8.352 8.154 0.198 RESID 17 (S): N 121.926 121.926 116.420 5.506 RESID 17 (S): HA 4.440 4.440 4.689 -0.249 RESID 17 (S): CA 58.639 58.639 59.198 -0.559 RESID 17 (S): CB 63.087 63.087 64.497 -1.410 RESID 17 (S): H 8.566 8.566 8.874 -0.308 RESID 18 (Q): N 121.238 121.238 118.657 2.581 RESID 18 (Q): HA 3.948 3.948 4.348 -0.400 RESID 18 (Q): C 174.237 174.237 174.650 -0.413 RESID 18 (Q): CA 57.485 57.485 57.259 0.226 RESID 18 (Q): CB 29.687 29.687 30.251 -0.564 RESID 18 (Q): H 9.115 9.115 8.394 0.721 RESID 19 (I): N 117.894 117.894 114.568 3.326 RESID 19 (I): HA 4.330 4.330 4.615 -0.285 RESID 19 (I): C 173.200 173.200 172.870 0.330 RESID 19 (I): CA 54.716 54.716 58.719 -4.003 RESID 19 (I): CB 40.058 40.058 38.138 1.920 RESID 19 (I): H 6.487 6.487 7.799 -1.312 RESID 21 (A): N 128.900 128.900 120.991 7.909 RESID 21 (A): HA 3.890 3.890 4.008 -0.118 RESID 21 (A): C 180.600 180.600 179.503 1.097 RESID 21 (A): CA 55.908 55.908 55.491 0.417 RESID 21 (A): CB 17.767 17.767 18.194 -0.427 RESID 21 (A): H 8.867 8.867 8.736 0.131 RESID 22 (S): N 111.315 111.315 112.320 -1.005 RESID 22 (S): HA 3.787 3.787 4.416 -0.629 RESID 22 (S): C 178.400 178.400 175.606 2.794 RESID 22 (S): CA 61.138 61.138 60.727 0.411 RESID 22 (S): CB 60.854 60.854 62.620 -1.766 RESID 22 (S): H 8.752 8.752 8.435 0.317 RESID 23 (E): N 122.700 122.700 119.442 3.258 RESID 23 (E): HA 4.008 4.008 4.437 -0.429 RESID 23 (E): C 179.100 179.100 177.058 2.042 RESID 23 (E): CA 58.515 58.515 57.265 1.250 RESID 23 (E): CB 29.358 29.358 30.455 -1.097 RESID 23 (E): H 6.949 6.949 7.751 -0.802 RESID 24 (Q): N 118.007 118.007 117.783 0.224 RESID 24 (Q): HA 4.473 4.473 4.593 -0.120 RESID 24 (Q): C 175.200 175.200 175.648 -0.448 RESID 24 (Q): CA 57.851 57.851 55.460 2.391 RESID 24 (Q): CB 29.025 29.025 29.322 -0.297 RESID 24 (Q): H 7.419 7.419 8.241 -0.822 RESID 25 (E): N 114.406 114.406 121.654 -7.248 RESID 25 (E): HA 4.296 4.296 4.259 0.037 RESID 25 (E): C 175.500 175.500 175.671 -0.171 RESID 25 (E): CA 54.850 54.850 55.907 -1.057 RESID 25 (E): CB 29.660 29.660 28.013 1.647 RESID 25 (E): H 7.148 7.148 8.215 -1.067 RESID 26 (T): N 116.297 116.297 117.885 -1.588 RESID 26 (T): HA 3.808 3.808 4.626 -0.818 RESID 26 (T): C 172.700 172.700 173.296 -0.596 RESID 26 (T): CA 64.750 64.750 61.629 3.121 RESID 26 (T): CB 69.899 69.899 70.658 -0.759 RESID 26 (T): H 7.178 7.178 8.134 -0.956 RESID 27 (L): N 128.394 128.394 130.109 -1.715 RESID 27 (L): HA 4.774 4.774 4.358 0.416 RESID 27 (L): C 176.600 176.600 175.431 1.169 RESID 27 (L): CA 54.566 54.566 55.969 -1.403 RESID 27 (L): CB 42.977 42.977 43.240 -0.263 RESID 27 (L): H 8.381 8.381 8.915 -0.534 RESID 28 (V): N 117.407 117.407 120.949 -3.542 RESID 28 (V): HA 5.108 5.108 5.424 -0.316 RESID 28 (V): C 173.600 173.600 174.672 -1.072 RESID 28 (V): CA 58.968 58.968 58.434 0.534 RESID 28 (V): CB 36.828 36.828 35.179 1.649 RESID 28 (V): H 9.682 9.682 9.135 0.547 RESID 29 (R): N 121.300 121.300 124.344 -3.044 RESID 29 (R): HA 5.236 5.236 4.753 0.483 RESID 29 (R): C 174.700 174.700 173.982 0.718 RESID 29 (R): CA 52.103 52.103 52.737 -0.634 RESID 29 (R): CB 32.119 32.119 31.675 0.444 RESID 29 (R): H 9.164 9.164 8.164 1.000 RESID 33 (L): N 118.497 118.497 120.474 -1.977 RESID 33 (L): HA 4.063 4.063 4.203 -0.140 RESID 33 (L): C 178.140 178.140 178.421 -0.281 RESID 33 (L): CA 57.855 57.855 56.889 0.966 RESID 33 (L): CB 41.146 41.146 41.599 -0.453 RESID 33 (L): H 8.807 8.807 8.505 0.302 RESID 34 (L): N 118.106 118.106 120.765 -2.659 RESID 34 (L): HA 3.927 3.927 3.914 0.013 RESID 34 (L): C 177.700 177.700 178.643 -0.943 RESID 34 (L): CA 56.526 56.526 57.802 -1.276 RESID 34 (L): CB 40.401 40.401 41.189 -0.788 RESID 34 (L): H 7.298 7.298 7.545 -0.247 RESID 35 (L): N 119.900 119.900 113.625 6.275 RESID 35 (L): HA 3.682 3.682 4.063 -0.381 RESID 35 (L): C 177.500 177.500 178.941 -1.441 RESID 35 (L): CA 57.820 57.820 57.168 0.652 RESID 35 (L): CB 41.257 41.257 40.254 1.003 RESID 35 (L): H 8.521 8.521 8.214 0.307 RESID 36 (K): N 118.000 118.000 119.256 -1.256 RESID 36 (K): HA 3.727 3.727 4.068 -0.341 RESID 36 (K): C 179.100 179.100 178.276 0.824 RESID 36 (K): CA 59.338 59.338 58.876 0.462 RESID 36 (K): CB 31.912 31.912 32.837 -0.926 RESID 36 (K): H 7.824 7.824 8.126 -0.302 RESID 37 (L): N 120.701 120.701 120.860 -0.159 RESID 37 (L): HA 3.668 3.668 3.994 -0.326 RESID 37 (L): C 180.200 180.200 178.470 1.730 RESID 37 (L): CA 59.088 59.088 58.205 0.883 RESID 37 (L): CB 40.927 40.927 41.440 -0.513 RESID 37 (L): H 7.230 7.230 7.537 -0.307 RESID 38 (L): N 120.600 120.600 116.660 3.940 RESID 38 (L): HA 3.460 3.460 3.697 -0.237 RESID 38 (L): C 178.900 178.900 178.701 0.199 RESID 38 (L): CA 57.802 57.802 57.986 -0.184 RESID 38 (L): CB 39.284 39.284 40.442 -1.158 RESID 38 (L): H 8.124 8.124 7.532 0.592 RESID 39 (K): N 118.000 118.000 119.488 -1.488 RESID 39 (K): HA 4.163 4.163 4.035 0.128 RESID 39 (K): C 180.108 180.108 177.868 2.240 RESID 39 (K): CA 59.005 59.005 58.631 0.374 RESID 39 (K): CB 29.722 29.722 32.092 -2.370 RESID 39 (K): H 8.678 8.678 7.663 1.015 RESID 40 (S): N 116.993 116.993 112.028 4.965 RESID 40 (S): HA 4.269 4.269 4.319 -0.050 RESID 40 (S): C 175.000 175.000 175.883 -0.883 RESID 40 (S): CA 61.287 61.287 60.414 0.873 RESID 40 (S): CB 62.907 62.907 63.631 -0.724 RESID 40 (S): H 7.763 7.763 8.065 -0.302 RESID 41 (V): N 112.903 112.903 117.117 -4.214 RESID 41 (V): HA 4.667 4.667 4.184 0.483 RESID 41 (V): C 175.300 175.300 176.893 -1.593 RESID 41 (V): CA 60.235 60.235 62.708 -2.473 RESID 41 (V): CB 30.615 30.615 32.068 -1.453 RESID 41 (V): H 7.143 7.143 7.383 -0.240 RESID 42 (G): N 105.906 105.906 106.650 -0.744 RESID 42 (G): C 174.300 174.300 173.605 0.695 RESID 42 (G): CA 45.132 45.132 44.875 0.257 RESID 42 (G): H 7.354 7.354 7.489 -0.135 RESID 43 (A): N 125.097 125.097 124.778 0.319 RESID 43 (A): HA 3.901 3.901 3.571 0.330 RESID 43 (A): C 177.900 177.900 176.671 1.229 RESID 43 (A): CA 53.000 53.000 52.300 0.701 RESID 43 (A): CB 18.064 18.064 16.970 1.094 RESID 43 (A): H 7.246 7.246 7.876 -0.630 RESID 44 (Q): N 118.000 118.000 123.493 -5.493 RESID 44 (Q): H 8.676 8.676 8.500 0.176 RESID 45 (K): N 117.985 117.985 120.689 -2.704 RESID 45 (K): H 7.247 7.247 7.761 -0.514 RESID 46 (D): HA 4.461 4.461 4.301 0.160 RESID 46 (D): CA 55.323 55.323 56.103 -0.780 RESID 47 (T): N 111.306 111.306 110.012 1.294 RESID 47 (T): HA 4.921 4.921 4.189 0.732 RESID 47 (T): C 171.900 171.900 172.534 -0.634 RESID 47 (T): CA 60.259 60.259 60.517 -0.258 RESID 47 (T): CB 71.478 71.478 71.066 0.412 RESID 47 (T): H 6.869 6.869 7.345 -0.476 RESID 48 (Y): N 119.895 119.895 120.245 -0.350 RESID 48 (Y): HA 4.722 4.722 4.986 -0.264 RESID 48 (Y): C 175.700 175.700 176.008 -0.308 RESID 48 (Y): CA 56.966 56.966 55.583 1.383 RESID 48 (Y): CB 45.567 45.567 41.643 3.924 RESID 48 (Y): H 8.614 8.614 8.177 0.437 RESID 49 (T): N 110.720 110.720 112.253 -1.533 RESID 49 (T): HA 5.318 5.318 4.842 0.476 RESID 49 (T): C 178.400 178.400 176.067 2.333 RESID 49 (T): CA 61.019 61.019 60.058 0.961 RESID 49 (T): CB 71.104 71.104 70.810 0.294 RESID 49 (T): H 8.761 8.761 8.594 0.168 RESID 50 (M): N 121.906 121.906 122.112 -0.206 RESID 50 (M): HA 4.196 4.196 3.896 0.300 RESID 50 (M): C 178.300 178.300 177.225 1.075 RESID 50 (M): CA 57.557 57.557 59.718 -2.161 RESID 50 (M): CB 30.037 30.037 32.517 -2.481 RESID 50 (M): H 7.901 7.901 9.069 -1.168 RESID 51 (K): N 115.600 115.600 118.636 -3.036 RESID 51 (K): HA 4.285 4.285 4.051 0.234 RESID 51 (K): C 179.100 179.100 178.674 0.426 RESID 51 (K): CA 59.322 59.322 59.035 0.287 RESID 51 (K): CB 32.140 32.140 32.151 -0.011 RESID 51 (K): H 8.413 8.413 7.809 0.604 RESID 52 (E): N 120.906 120.906 120.466 0.440 RESID 52 (E): HA 4.403 4.403 3.790 0.613 RESID 52 (E): C 178.200 178.200 178.461 -0.261 RESID 52 (E): CA 58.778 58.778 59.074 -0.296 RESID 52 (E): CB 31.790 31.790 29.418 2.372 RESID 52 (E): H 7.646 7.646 7.941 -0.295 RESID 53 (V): N 120.300 120.300 119.795 0.505 RESID 53 (V): HA 3.181 3.181 3.761 -0.580 RESID 53 (V): C 177.500 177.500 177.850 -0.350 RESID 53 (V): CA 67.425 67.425 66.800 0.625 RESID 53 (V): CB 30.360 30.360 30.984 -0.624 RESID 53 (V): H 7.972 7.972 8.507 -0.535 RESID 54 (L): N 120.594 120.594 117.543 3.051 RESID 54 (L): HA 3.684 3.684 4.112 -0.428 RESID 54 (L): C 178.900 178.900 179.101 -0.201 RESID 54 (L): CA 55.110 55.110 57.095 -1.985 RESID 54 (L): CB 39.237 39.237 40.017 -0.780 RESID 54 (L): H 8.063 8.063 7.854 0.209 RESID 55 (F): N 120.300 120.300 119.682 0.618 RESID 55 (F): HA 3.951 3.951 4.168 -0.216 RESID 55 (F): C 177.900 177.900 177.423 0.477 RESID 55 (F): CA 61.017 61.017 61.750 -0.733 RESID 55 (F): CB 38.083 38.083 39.103 -1.020 RESID 55 (F): H 7.339 7.339 7.524 -0.185 RESID 56 (Y): N 119.500 119.500 117.369 2.131 RESID 56 (Y): HA 3.740 3.740 3.974 -0.234 RESID 56 (Y): C 178.200 178.200 178.287 -0.087 RESID 56 (Y): CA 62.737 62.737 61.107 1.630 RESID 56 (Y): CB 38.869 38.869 37.484 1.385 RESID 56 (Y): H 8.074 8.074 7.325 0.749 RESID 57 (L): N 119.895 119.895 119.462 0.433 RESID 57 (L): HA 3.858 3.858 3.978 -0.120 RESID 57 (L): C 178.800 178.800 179.672 -0.872 RESID 57 (L): CA 57.567 57.567 57.901 -0.334 RESID 57 (L): CB 42.158 42.158 41.438 0.720 RESID 57 (L): H 8.628 8.628 8.244 0.384 RESID 58 (G): N 107.015 107.015 106.182 0.833 RESID 58 (G): C 175.028 175.028 176.206 -1.178 RESID 58 (G): CA 47.103 47.103 46.945 0.158 RESID 58 (G): H 8.245 8.245 8.355 -0.110 RESID 59 (Q): N 119.400 119.400 120.510 -1.110 RESID 59 (Q): HA 3.793 3.793 4.037 -0.244 RESID 59 (Q): C 178.900 178.900 177.437 1.463 RESID 59 (Q): CA 58.023 58.023 57.941 0.082 RESID 59 (Q): CB 28.883 28.883 28.591 0.292 RESID 59 (Q): H 7.400 7.400 8.123 -0.723 RESID 60 (Y): N 123.589 123.589 122.550 1.039 RESID 60 (Y): HA 3.687 3.687 4.081 -0.394 RESID 60 (Y): C 175.700 175.700 177.450 -1.750 RESID 60 (Y): CA 62.621 62.621 61.564 1.057 RESID 60 (Y): CB 38.069 38.069 38.165 -0.096 RESID 60 (Y): H 8.521 8.521 8.351 0.170 RESID 61 (I): N 118.996 118.996 118.137 0.859 RESID 61 (I): HA 3.125 3.125 3.340 -0.215 RESID 61 (I): C 177.600 177.600 177.425 0.175 RESID 61 (I): CA 65.908 65.908 65.534 0.374 RESID 61 (I): CB 38.093 38.093 37.523 0.570 RESID 61 (I): H 8.240 8.240 7.626 0.614 RESID 62 (M): N 115.500 115.500 118.560 -3.060 RESID 62 (M): HA 4.333 4.333 4.061 0.272 RESID 62 (M): C 180.000 180.000 178.706 1.294 RESID 62 (M): CA 57.270 57.270 59.142 -1.872 RESID 62 (M): CB 30.961 30.961 32.626 -1.665 RESID 62 (M): H 7.750 7.750 7.499 0.251 RESID 63 (T): N 117.070 117.070 114.182 2.888 RESID 63 (T): HA 3.865 3.865 4.080 -0.215 RESID 63 (T): C 176.200 176.200 176.029 0.171 RESID 63 (T): CA 65.992 65.992 65.095 0.897 RESID 63 (T): CB 68.857 68.857 68.762 0.095 RESID 63 (T): H 8.423 8.423 8.239 0.184 RESID 64 (K): N 118.512 118.512 118.663 -0.151 RESID 64 (K): HA 3.954 3.954 4.287 -0.333 RESID 64 (K): C 174.500 174.500 175.739 -1.239 RESID 64 (K): CA 55.027 55.027 54.651 0.376 RESID 64 (K): CB 30.673 30.673 32.393 -1.720 RESID 64 (K): H 7.678 7.678 7.911 -0.233 RESID 65 (R): N 115.400 115.400 116.791 -1.391 RESID 65 (R): HA 3.764 3.764 4.082 -0.318 RESID 65 (R): C 175.900 175.900 176.702 -0.802 RESID 65 (R): CA 56.475 56.475 57.029 -0.554 RESID 65 (R): CB 25.911 25.911 26.954 -1.043 RESID 65 (R): H 7.467 7.467 7.486 -0.019 RESID 66 (L): N 115.591 115.591 116.902 -1.311 RESID 66 (L): HA 4.335 4.335 4.124 0.211 RESID 66 (L): C 175.400 175.400 177.990 -2.590 RESID 66 (L): CA 54.526 54.526 57.062 -2.536 RESID 66 (L): CB 41.682 41.682 42.385 -0.703 RESID 66 (L): H 7.612 7.612 7.557 0.055 RESID 67 (Y): N 116.298 116.298 115.786 0.512 RESID 67 (Y): HA 4.751 4.751 4.340 0.411 RESID 67 (Y): C 173.576 173.576 175.731 -2.155 RESID 67 (Y): CA 55.334 55.334 56.217 -0.883 RESID 67 (Y): CB 40.410 40.410 37.116 3.294 RESID 67 (Y): H 7.127 7.127 7.451 -0.324 RESID 68 (D): N 124.792 124.792 123.948 0.844 RESID 68 (D): C 175.741 175.741 174.975 0.766 RESID 68 (D): CA 53.209 53.209 53.918 -0.709 RESID 68 (D): CB 42.503 42.503 41.979 0.524 RESID 68 (D): H 8.205 8.205 8.779 -0.574 RESID 69 (E): N 123.507 123.507 119.965 3.542 RESID 69 (E): HA 3.797 3.797 4.690 -0.893 RESID 69 (E): C 176.859 176.859 176.388 0.471 RESID 69 (E): CA 57.980 57.980 54.404 3.576 RESID 69 (E): CB 29.260 29.260 29.897 -0.637 RESID 69 (E): H 8.440 8.440 8.358 0.082 RESID 70 (K): N 117.904 117.904 124.604 -6.700 RESID 70 (K): HA 4.325 4.325 4.015 0.310 RESID 70 (K): C 177.016 177.016 177.828 -0.812 RESID 70 (K): CA 57.040 57.040 58.825 -1.784 RESID 70 (K): CB 32.090 32.090 32.068 0.022 RESID 70 (K): H 8.208 8.208 8.813 -0.605 RESID 71 (Q): N 118.762 118.762 118.890 -0.128 RESID 71 (Q): HA 4.325 4.325 4.067 0.258 RESID 71 (Q): C 175.300 175.300 176.427 -1.127 RESID 71 (Q): CA 54.920 54.920 57.393 -2.473 RESID 71 (Q): CB 28.850 28.850 28.867 -0.017 RESID 71 (Q): H 7.934 7.934 8.550 -0.616 RESID 72 (Q): N 118.200 118.200 118.597 -0.397 RESID 72 (Q): HA 4.035 4.035 4.111 -0.076 RESID 72 (Q): C 175.022 175.022 175.411 -0.389 RESID 72 (Q): CA 57.210 57.210 56.008 1.202 RESID 72 (Q): CB 27.880 27.880 29.734 -1.854 RESID 72 (Q): H 8.051 8.051 7.977 0.074 RESID 74 (I): N 120.607 120.607 121.191 -0.584 RESID 74 (I): HA 4.313 4.313 3.729 0.584 RESID 74 (I): C 174.400 174.400 174.748 -0.348 RESID 74 (I): CA 58.521 58.521 62.179 -3.658 RESID 74 (I): CB 38.242 38.242 39.089 -0.847 RESID 75 (V): N 126.197 126.197 123.617 2.580 RESID 75 (V): HA 3.760 3.760 4.460 -0.700 RESID 75 (V): C 174.100 174.100 173.372 0.728 RESID 75 (V): CA 60.538 60.538 58.698 1.840 RESID 75 (V): CB 31.759 31.759 34.659 -2.900 RESID 75 (V): H 8.274 8.274 7.676 0.598 RESID 76 (Y): N 126.301 126.301 125.478 0.823 RESID 76 (Y): HA 4.569 4.569 5.383 -0.814 RESID 76 (Y): C 175.000 175.000 176.516 -1.516 RESID 76 (Y): CA 57.648 57.648 56.560 1.088 RESID 76 (Y): CB 38.188 38.188 41.016 -2.828 RESID 76 (Y): H 8.110 8.110 8.012 0.098 RESID 77 (C): N 117.781 117.781 119.564 -1.783 RESID 77 (C): HA 4.782 4.782 4.838 -0.056 RESID 77 (C): C 173.429 173.429 174.608 -1.179 RESID 77 (C): CA 55.361 55.361 58.522 -3.161 RESID 77 (C): CB 29.255 29.255 29.398 -0.144 RESID 77 (C): H 8.295 8.295 8.549 -0.254 RESID 78 (S): N 116.896 116.896 120.094 -3.198 RESID 78 (S): HA 4.182 4.182 4.591 -0.409 RESID 78 (S): CA 60.064 60.064 57.504 2.561 RESID 78 (S): CB 63.122 63.122 63.695 -0.573 RESID 78 (S): H 7.585 7.585 8.703 -1.118 RESID 79 (N): N 118.100 118.100 120.377 -2.277 RESID 79 (N): HA 4.631 4.631 4.718 -0.087 RESID 79 (N): C 172.700 172.700 173.903 -1.203 RESID 79 (N): CA 52.850 52.850 53.542 -0.692 RESID 79 (N): CB 37.796 37.796 38.149 -0.353 RESID 79 (N): H 8.609 8.609 8.604 0.005 RESID 80 (D): N 118.603 118.603 118.488 0.115 RESID 80 (D): HA 4.774 4.774 4.945 -0.171 RESID 80 (D): C 174.900 174.900 177.036 -2.136 RESID 80 (D): CA 52.802 52.802 53.049 -0.247 RESID 80 (D): CB 47.221 47.221 44.129 3.092 RESID 80 (D): H 7.549 7.549 7.876 -0.327 RESID 81 (L): N 129.094 129.094 119.946 9.148 RESID 81 (L): HA 4.109 4.109 4.454 -0.345 RESID 81 (L): C 177.800 177.800 177.863 -0.063 RESID 81 (L): CA 57.666 57.666 57.207 0.459 RESID 81 (L): CB 42.026 42.026 41.434 0.592 RESID 81 (L): H 8.411 8.411 9.052 -0.641 RESID 82 (L): N 118.601 118.601 122.042 -3.441 RESID 82 (L): HA 3.464 3.464 4.194 -0.730 RESID 82 (L): C 178.100 178.100 178.755 -0.655 RESID 82 (L): CA 57.811 57.811 56.938 0.873 RESID 82 (L): CB 42.416 42.416 41.142 1.274 RESID 82 (L): H 9.777 9.777 8.409 1.368 RESID 83 (G): N 105.800 105.800 106.107 -0.307 RESID 83 (G): C 176.900 176.900 175.748 1.152 RESID 83 (G): CA 47.554 47.554 46.549 1.005 RESID 83 (G): H 7.592 7.592 7.896 -0.304 RESID 84 (D): N 123.089 123.089 121.863 1.226 RESID 84 (D): HA 4.282 4.282 4.435 -0.153 RESID 84 (D): C 178.600 178.600 177.663 0.937 RESID 84 (D): CA 56.580 56.580 56.765 -0.185 RESID 84 (D): CB 39.895 39.895 40.585 -0.690 RESID 84 (D): H 7.366 7.366 8.467 -1.101 RESID 85 (L): N 118.800 118.800 119.299 -0.499 RESID 85 (L): HA 3.987 3.987 3.804 0.183 RESID 85 (L): C 178.900 178.900 178.025 0.875 RESID 85 (L): CA 56.984 56.984 57.007 -0.023 RESID 85 (L): CB 41.221 41.221 41.706 -0.485 RESID 85 (L): H 7.981 7.981 7.390 0.591 RESID 86 (F): N 117.812 117.812 114.528 3.284 RESID 86 (F): HA 4.402 4.402 4.318 0.084 RESID 86 (F): C 176.400 176.400 177.558 -1.158 RESID 86 (F): CA 55.833 55.833 59.242 -3.409 RESID 86 (F): CB 37.328 37.328 39.350 -2.022 RESID 86 (F): H 8.531 8.531 7.360 1.171 RESID 87 (G): N 107.899 107.899 107.844 0.055 RESID 87 (G): C 173.800 173.800 174.218 -0.418 RESID 87 (G): CA 45.887 45.887 45.731 0.156 RESID 87 (G): H 8.150 8.150 8.010 0.140 RESID 88 (V): N 108.596 108.596 115.466 -6.870 RESID 88 (V): HA 4.897 4.897 4.802 0.095 RESID 88 (V): C 174.100 174.100 174.640 -0.540 RESID 88 (V): CA 56.703 56.703 58.111 -1.408 RESID 88 (V): CB 34.799 34.799 33.151 1.648 RESID 88 (V): H 7.073 7.073 7.635 -0.562 RESID 89 (P): HA 4.342 4.342 4.696 -0.354 RESID 89 (P): CA 62.880 62.880 64.391 -1.511 RESID 89 (P): CB 31.620 31.620 32.401 -0.781 RESID 90 (S): N 110.799 110.799 113.927 -3.128 RESID 90 (S): HA 5.362 5.362 4.795 0.567 RESID 90 (S): C 172.300 172.300 173.404 -1.104 RESID 90 (S): CA 56.470 56.470 56.366 0.104 RESID 90 (S): CB 64.481 64.481 64.661 -0.180 RESID 90 (S): H 7.115 7.115 7.619 -0.504 RESID 91 (F): N 112.909 112.909 121.782 -8.873 RESID 91 (F): HA 4.761 4.761 4.782 -0.021 RESID 91 (F): C 171.600 171.600 174.635 -3.035 RESID 91 (F): CA 56.549 56.549 55.145 1.404 RESID 91 (F): CB 39.765 39.765 40.083 -0.318 RESID 91 (F): H 8.008 8.008 8.237 -0.229 RESID 92 (S): N 113.293 113.293 119.877 -6.584 RESID 92 (S): HA 5.184 5.184 4.402 0.782 RESID 92 (S): C 177.900 177.900 174.990 2.910 RESID 92 (S): CA 55.256 55.256 57.874 -2.618 RESID 92 (S): CB 63.592 63.592 62.414 1.177 RESID 92 (S): H 8.708 8.708 8.869 -0.161 RESID 93 (V): N 121.309 121.309 124.549 -3.240 RESID 93 (V): HA 4.306 4.306 3.793 0.513 RESID 93 (V): C 173.760 173.760 175.565 -1.805 RESID 93 (V): CA 63.973 63.973 64.742 -0.769 RESID 93 (V): CB 31.402 31.402 31.932 -0.530 RESID 93 (V): H 8.879 8.879 7.674 1.205 RESID 94 (K): N 113.118 113.118 112.269 0.849 RESID 94 (K): HA 4.380 4.380 4.062 0.318 RESID 94 (K): C 177.300 177.300 175.838 1.462 RESID 94 (K): CA 55.036 55.036 56.489 -1.453 RESID 94 (K): CB 32.231 32.231 31.857 0.374 RESID 94 (K): H 7.836 7.836 8.052 -0.216 RESID 95 (E): N 119.700 119.700 121.766 -2.066 RESID 95 (E): HA 4.485 4.485 4.508 -0.023 RESID 95 (E): C 176.100 176.100 175.940 0.160 RESID 95 (E): CA 54.586 54.586 54.605 -0.019 RESID 95 (E): CB 27.942 27.942 27.921 0.021 RESID 95 (E): H 6.901 6.901 7.774 -0.873 RESID 96 (H): N 121.512 121.512 120.321 1.191 RESID 96 (H): HA 4.357 4.357 4.027 0.330 RESID 96 (H): C 177.300 177.300 176.978 0.322 RESID 96 (H): CA 58.495 58.495 60.921 -2.426 RESID 96 (H): CB 30.965 30.965 29.567 1.398 RESID 96 (H): H 7.568 7.568 6.706 0.862 RESID 97 (R): N 120.300 120.300 119.049 1.251 RESID 97 (R): HA 3.888 3.888 3.952 -0.064 RESID 97 (R): C 177.800 177.800 177.582 0.218 RESID 97 (R): CA 57.432 57.432 59.401 -1.969 RESID 97 (R): CB 25.850 25.850 29.766 -3.916 RESID 98 (K): N 120.600 120.600 119.620 0.980 RESID 98 (K): C 178.500 178.500 179.252 -0.752 RESID 98 (K): CA 60.070 60.070 59.582 0.488 RESID 98 (K): CB 31.820 31.820 32.674 -0.854 RESID 98 (K): H 7.741 7.741 7.960 -0.219 RESID 99 (I): N 119.394 119.394 118.345 1.049 RESID 99 (I): HA 3.017 3.017 4.076 -1.059 RESID 99 (I): C 177.000 177.000 178.157 -1.157 RESID 99 (I): CA 65.864 65.864 65.314 0.550 RESID 99 (I): CB 37.684 37.684 37.774 -0.090 RESID 99 (I): H 7.585 7.585 8.189 -0.604 RESID 100 (Y): N 121.894 121.894 120.162 1.732 RESID 100 (Y): HA 3.193 3.193 4.196 -1.003 RESID 100 (Y): C 176.500 176.500 178.184 -1.684 RESID 100 (Y): CA 63.706 63.706 62.826 0.880 RESID 100 (Y): CB 37.142 37.142 38.523 -1.381 RESID 100 (Y): H 8.430 8.430 8.938 -0.508 RESID 101 (T): N 113.693 113.693 114.682 -0.989 RESID 101 (T): HA 3.805 3.805 4.168 -0.363 RESID 101 (T): C 176.100 176.100 176.113 -0.013 RESID 101 (T): CA 67.003 67.003 66.971 0.032 RESID 101 (T): CB 68.496 68.496 68.704 -0.208 RESID 101 (T): H 8.232 8.232 7.892 0.340 RESID 102 (M): N 119.500 119.500 118.865 0.635 RESID 102 (M): C 178.000 178.000 179.146 -1.146 RESID 102 (M): CA 59.360 59.360 57.724 1.636 RESID 102 (M): CB 31.110 31.110 31.900 -0.790 RESID 102 (M): H 7.461 7.461 7.769 -0.308 RESID 103 (I): N 120.103 120.103 120.053 0.050 RESID 103 (I): HA 3.163 3.163 3.488 -0.325 RESID 103 (I): C 178.700 178.700 178.193 0.507 RESID 103 (I): CA 66.114 66.114 64.924 1.190 RESID 103 (I): CB 37.384 37.384 37.462 -0.078 RESID 103 (I): H 7.824 7.824 8.065 -0.241 RESID 104 (Y): N 119.500 119.500 119.744 -0.244 RESID 104 (Y): HA 4.066 4.066 4.190 -0.124 RESID 104 (Y): C 177.300 177.300 176.023 1.277 RESID 104 (Y): CA 60.505 60.505 60.624 -0.119 RESID 104 (Y): CB 37.643 37.643 38.354 -0.711 RESID 104 (Y): H 8.694 8.694 8.608 0.086 RESID 105 (R): N 114.400 114.400 117.985 -3.585 RESID 105 (R): HA 4.237 4.237 4.036 0.201 RESID 105 (R): C 176.500 176.500 175.732 0.768 RESID 105 (R): CA 58.128 58.128 56.447 1.681 RESID 105 (R): CB 30.266 30.266 31.004 -0.738 RESID 105 (R): H 6.713 6.713 7.386 -0.673 RESID 106 (N): N 116.011 116.011 117.868 -1.857 RESID 106 (N): HA 4.834 4.834 4.793 0.041 RESID 106 (N): C 171.800 171.800 173.018 -1.218 RESID 106 (N): CA 53.484 53.484 53.022 0.462 RESID 106 (N): CB 41.946 41.946 40.625 1.321 RESID 106 (N): H 8.396 8.396 7.912 0.484 RESID 107 (L): N 115.594 115.594 115.467 0.127 RESID 107 (L): HA 4.779 4.779 4.725 0.054 RESID 107 (L): C 173.500 173.500 174.976 -1.476 RESID 107 (L): CA 54.230 54.230 53.039 1.191 RESID 107 (L): CB 45.490 45.490 44.178 1.312 RESID 107 (L): H 7.551 7.551 7.225 0.326 RESID 108 (V): N 117.493 117.493 122.798 -5.305 RESID 108 (V): HA 4.314 4.314 4.304 0.010 RESID 108 (V): C 175.100 175.100 175.142 -0.042 RESID 108 (V): CA 60.620 60.620 60.862 -0.242 RESID 108 (V): CB 34.322 34.322 30.832 3.490 RESID 108 (V): H 7.906 7.906 8.613 -0.707 RESID 109 (V): N 128.100 128.100 122.947 5.153 RESID 109 (V): HA 3.979 3.979 4.286 -0.307 RESID 109 (V): C 176.000 176.000 175.394 0.606 RESID 109 (V): CA 63.319 63.319 62.787 0.532 RESID 109 (V): CB 31.909 31.909 32.081 -0.172 RESID 109 (V): H 8.740 8.740 8.409 0.331 RESID 110 (V): N 127.704 127.704 123.342 4.362 RESID 110 (V): HA 3.785 3.785 4.240 -0.455 RESID 110 (V): C 175.300 175.300 176.383 -1.083 RESID 110 (V): CB 31.890 31.890 32.597 -0.707 RESID 110 (V): H 8.283 8.283 8.812 -0.529 RESID 111 (N): N 122.500 122.500 118.680 3.820 RESID 111 (N): HA 4.626 4.626 4.963 -0.337 RESID 111 (N): C 174.728 174.728 173.764 0.964 RESID 111 (N): CA 52.818 52.818 52.626 0.192 RESID 111 (N): CB 38.664 38.664 40.468 -1.804 RESID 111 (N): H 8.488 8.488 8.253 0.235 RESID 112 (Q): N 121.700 121.700 120.071 1.629 RESID 112 (Q): HA 4.194 4.194 4.757 -0.563 RESID 112 (Q): C 175.600 175.600 175.542 0.058 RESID 112 (Q): CA 55.958 55.958 54.906 1.052 RESID 112 (Q): CB 29.975 29.975 31.508 -1.533 RESID 112 (Q): H 8.366 8.366 8.394 -0.028 RESID 113 (Q): N 122.200 122.200 119.162 3.038 RESID 113 (Q): C 176.200 176.200 174.803 1.397 RESID 113 (Q): CA 56.500 56.500 55.670 0.830 RESID 113 (Q): CB 30.030 30.030 29.187 0.843 RESID 113 (Q): H 8.331 8.331 8.566 -0.235 RESID 115 (S): N 116.889 116.889 114.833 2.056 RESID 115 (S): HA 4.392 4.392 4.796 -0.404 RESID 115 (S): C 174.412 174.412 173.871 0.541 RESID 115 (S): CA 57.837 57.837 57.564 0.273 RESID 115 (S): CB 63.574 63.574 64.059 -0.485 RESID 115 (S): H 8.302 8.302 7.739 0.563 RESID 116 (S): N 118.000 118.000 116.331 1.669 RESID 116 (S): HA 4.381 4.381 4.458 -0.077 RESID 116 (S): C 174.100 174.100 173.991 0.109 RESID 116 (S): CA 58.062 58.062 58.022 0.040 RESID 116 (S): CB 63.460 63.460 63.764 -0.304 RESID 116 (S): H 8.350 8.350 8.269 0.081 RESID 117 (D): N 122.400 122.400 121.784 0.616 RESID 117 (D): HA 4.551 4.551 4.874 -0.323 RESID 117 (D): C 176.200 176.200 175.570 0.630 RESID 117 (D): CA 54.140 54.140 53.383 0.757 RESID 117 (D): CB 40.980 40.980 41.937 -0.957 RESID 117 (D): H 8.274 8.274 8.572 -0.298 RESID 118 (S): N 116.593 116.593 114.688 1.905 RESID 118 (S): HA 4.296 4.296 4.779 -0.483 RESID 118 (S): C 175.000 175.000 174.128 0.872 RESID 118 (S): CA 58.660 58.660 58.190 0.470 RESID 118 (S): CB 63.550 63.550 64.712 -1.162 RESID 118 (S): H 8.210 8.210 8.724 -0.514 RESID 119 (G): N 110.896 110.896 111.374 -0.478 RESID 119 (G): C 174.100 174.100 172.807 1.293 RESID 119 (G): CA 45.180 45.180 44.420 0.760 RESID 119 (G): H 8.376 8.376 8.210 0.166 RESID 120 (T): N 113.503 113.503 115.379 -1.876 RESID 120 (T): HA 4.255 4.255 4.840 -0.585 RESID 120 (T): C 174.385 174.385 174.957 -0.572 RESID 120 (T): CA 61.490 61.490 61.615 -0.125 RESID 120 (T): CB 69.690 69.690 70.981 -1.291 RESID 120 (T): H 7.932 7.932 8.754 -0.822 RESID 121 (S): N 118.800 118.800 117.796 1.004 RESID 121 (S): HA 4.354 4.354 4.806 -0.452 RESID 121 (S): C 174.120 174.120 173.416 0.704 RESID 121 (S): CA 57.876 57.876 57.460 0.416 RESID 121 (S): CB 63.650 63.650 64.108 -0.458 RESID 121 (S): H 8.284 8.284 8.286 -0.002 RESID 122 (V): N 121.801 121.801 120.642 1.159 RESID 122 (V): HA 4.070 4.070 4.378 -0.308 RESID 122 (V): C 175.900 175.900 175.260 0.640 RESID 122 (V): CA 61.859 61.859 62.272 -0.413 RESID 122 (V): CB 32.315 32.315 32.952 -0.637 RESID 122 (V): H 8.131 8.131 8.147 -0.016 RESID 123 (S): N 119.593 119.593 122.197 -2.604 RESID 123 (S): HA 4.331 4.331 4.627 -0.296 RESID 123 (S): C 174.000 174.000 173.800 0.200 RESID 123 (S): CA 57.780 57.780 58.668 -0.888 RESID 123 (S): CB 63.720 63.720 63.467 0.253 RESID 123 (S): H 8.277 8.277 8.531 -0.254 RESID 124 (E): N 123.501 123.501 123.125 0.376 RESID 124 (E): HA 4.186 4.186 4.534 -0.348 RESID 124 (E): C 175.060 175.060 176.124 -1.064 RESID 124 (E): CA 56.200 56.200 55.924 0.276 RESID 124 (E): CB 30.270 30.270 30.412 -0.142 RESID 124 (E): H 8.378 8.378 8.489 -0.111 N HA C CA CB H RESID 3 (N): -0.131 ----- ----- ----- ----- -0.670 RESID 6 (M): -1.669 ----- ----- -10.183 -7.293 -1.462 RESID 7 (S): 3.066 0.010 3.066 -0.940 0.525 -0.226 RESID 8 (V): 7.180 0.436 5.776 -6.217 11.579 -0.599 RESID 9 (P): ----- -0.314 -0.216 ----- ----- ----- RESID 10 (T): -0.732 -0.245 -0.343 -2.522 -0.187 -0.650 RESID 11 (D): 1.716 -0.301 -0.683 0.392 -1.533 -0.181 RESID 12 (G): 0.273 ----- -0.249 -0.753 ----- -0.342 RESID 13 (A): -0.154 1.094 2.462 0.810 0.302 0.137 RESID 14 (V): 0.483 0.292 -0.145 -0.657 0.699 -0.190 RESID 15 (T): 2.140 0.168 0.180 -1.328 -0.161 -0.036 RESID 16 (T): -1.071 0.573 0.088 -3.654 -3.999 0.198 RESID 17 (S): 5.506 -0.249 ----- -0.559 -1.410 -0.308 RESID 18 (Q): 2.581 -0.400 -0.413 0.226 -0.564 0.721 RESID 19 (I): 3.326 -0.285 0.330 -4.003 1.920 -1.312 RESID 21 (A): 7.909 -0.118 1.097 0.417 -0.427 0.131 RESID 22 (S): -1.005 -0.629 2.794 0.411 -1.766 0.317 RESID 23 (E): 3.258 -0.429 2.042 1.250 -1.097 -0.802 RESID 24 (Q): 0.224 -0.120 -0.448 2.391 -0.297 -0.822 RESID 25 (E): -7.248 0.037 -0.171 -1.057 1.647 -1.067 RESID 26 (T): -1.588 -0.818 -0.596 3.121 -0.759 -0.956 RESID 27 (L): -1.715 0.416 1.169 -1.403 -0.263 -0.534 RESID 28 (V): -3.542 -0.316 -1.072 0.534 1.649 0.547 RESID 29 (R): -3.044 0.483 0.718 -0.634 0.444 1.000 RESID 33 (L): -1.977 -0.140 -0.281 0.966 -0.453 0.302 RESID 34 (L): -2.659 0.013 -0.943 -1.276 -0.788 -0.247 RESID 35 (L): 6.275 -0.381 -1.441 0.652 1.003 0.307 RESID 36 (K): -1.256 -0.341 0.824 0.462 -0.926 -0.302 RESID 37 (L): -0.159 -0.326 1.730 0.883 -0.513 -0.307 RESID 38 (L): 3.940 -0.237 0.199 -0.184 -1.158 0.592 RESID 39 (K): -1.488 0.128 2.240 0.374 -2.370 1.015 RESID 40 (S): 4.965 -0.050 -0.883 0.873 -0.724 -0.302 RESID 41 (V): -4.214 0.483 -1.593 -2.473 -1.453 -0.240 RESID 42 (G): -0.744 ----- 0.695 0.257 ----- -0.135 RESID 43 (A): 0.319 0.330 1.229 0.701 1.094 -0.630 RESID 44 (Q): -5.493 ----- ----- ----- ----- 0.176 RESID 45 (K): -2.704 ----- ----- ----- ----- -0.514 RESID 46 (D): ----- 0.160 ----- -0.780 ----- ----- RESID 47 (T): 1.294 0.732 -0.634 -0.258 0.412 -0.476 RESID 48 (Y): -0.350 -0.264 -0.308 1.383 3.924 0.437 RESID 49 (T): -1.533 0.476 2.333 0.961 0.294 0.168 RESID 50 (M): -0.206 0.300 1.075 -2.161 -2.481 -1.168 RESID 51 (K): -3.036 0.234 0.426 0.287 -0.011 0.604 RESID 52 (E): 0.440 0.613 -0.261 -0.296 2.372 -0.295 RESID 53 (V): 0.505 -0.580 -0.350 0.625 -0.624 -0.535 RESID 54 (L): 3.051 -0.428 -0.201 -1.985 -0.780 0.209 RESID 55 (F): 0.618 -0.216 0.477 -0.733 -1.020 -0.185 RESID 56 (Y): 2.131 -0.234 -0.087 1.630 1.385 0.749 RESID 57 (L): 0.433 -0.120 -0.872 -0.334 0.720 0.384 RESID 58 (G): 0.833 ----- -1.178 0.158 ----- -0.110 RESID 59 (Q): -1.110 -0.244 1.463 0.082 0.292 -0.723 RESID 60 (Y): 1.039 -0.394 -1.750 1.057 -0.096 0.170 RESID 61 (I): 0.859 -0.215 0.175 0.374 0.570 0.614 RESID 62 (M): -3.060 0.272 1.294 -1.872 -1.665 0.251 RESID 63 (T): 2.888 -0.215 0.171 0.897 0.095 0.184 RESID 64 (K): -0.151 -0.333 -1.239 0.376 -1.720 -0.233 RESID 65 (R): -1.391 -0.318 -0.802 -0.554 -1.043 -0.019 RESID 66 (L): -1.311 0.211 -2.590 -2.536 -0.703 0.055 RESID 67 (Y): 0.512 0.411 -2.155 -0.883 3.294 -0.324 RESID 68 (D): 0.844 ----- 0.766 -0.709 0.524 -0.574 RESID 69 (E): 3.542 -0.893 0.471 3.576 -0.637 0.082 RESID 70 (K): -6.700 0.310 -0.812 -1.784 0.022 -0.605 RESID 71 (Q): -0.128 0.258 -1.127 -2.473 -0.017 -0.616 RESID 72 (Q): -0.397 -0.076 -0.389 1.202 -1.854 0.074 RESID 74 (I): -0.584 0.584 -0.348 -3.658 -0.847 ----- RESID 75 (V): 2.580 -0.700 0.728 1.840 -2.900 0.598 RESID 76 (Y): 0.823 -0.814 -1.516 1.088 -2.828 0.098 RESID 77 (C): -1.783 -0.056 -1.179 -3.161 -0.144 -0.254 RESID 78 (S): -3.198 -0.409 ----- 2.561 -0.573 -1.118 RESID 79 (N): -2.277 -0.087 -1.203 -0.692 -0.353 0.005 RESID 80 (D): 0.115 -0.171 -2.136 -0.247 3.092 -0.327 RESID 81 (L): 9.148 -0.345 -0.063 0.459 0.592 -0.641 RESID 82 (L): -3.441 -0.730 -0.655 0.873 1.274 1.368 RESID 83 (G): -0.307 ----- 1.152 1.005 ----- -0.304 RESID 84 (D): 1.226 -0.153 0.937 -0.185 -0.690 -1.101 RESID 85 (L): -0.499 0.183 0.875 -0.023 -0.485 0.591 RESID 86 (F): 3.284 0.084 -1.158 -3.409 -2.022 1.171 RESID 87 (G): 0.055 ----- -0.418 0.156 ----- 0.140 RESID 88 (V): -6.870 0.095 -0.540 -1.408 1.648 -0.562 RESID 89 (P): ----- -0.354 ----- -1.511 -0.781 ----- RESID 90 (S): -3.128 0.567 -1.104 0.104 -0.180 -0.504 RESID 91 (F): -8.873 -0.021 -3.035 1.404 -0.318 -0.229 RESID 92 (S): -6.584 0.782 2.910 -2.618 1.177 -0.161 RESID 93 (V): -3.240 0.513 -1.805 -0.769 -0.530 1.205 RESID 94 (K): 0.849 0.318 1.462 -1.453 0.374 -0.216 RESID 95 (E): -2.066 -0.023 0.160 -0.019 0.021 -0.873 RESID 96 (H): 1.191 0.330 0.322 -2.426 1.398 0.862 RESID 97 (R): 1.251 -0.064 0.218 -1.969 -3.916 ----- RESID 98 (K): 0.980 ----- -0.752 0.488 -0.854 -0.219 RESID 99 (I): 1.049 -1.059 -1.157 0.550 -0.090 -0.604 RESID 100 (Y): 1.732 -1.003 -1.684 0.880 -1.381 -0.508 RESID 101 (T): -0.989 -0.363 -0.013 0.032 -0.208 0.340 RESID 102 (M): 0.635 ----- -1.146 1.636 -0.790 -0.308 RESID 103 (I): 0.050 -0.325 0.507 1.190 -0.078 -0.241 RESID 104 (Y): -0.244 -0.124 1.277 -0.119 -0.711 0.086 RESID 105 (R): -3.585 0.201 0.768 1.681 -0.738 -0.673 RESID 106 (N): -1.857 0.041 -1.218 0.462 1.321 0.484 RESID 107 (L): 0.127 0.054 -1.476 1.191 1.312 0.326 RESID 108 (V): -5.305 0.010 -0.042 -0.242 3.490 -0.707 RESID 109 (V): 5.153 -0.307 0.606 0.532 -0.172 0.331 RESID 110 (V): 4.362 -0.455 -1.083 ----- -0.707 -0.529 RESID 111 (N): 3.820 -0.337 0.964 0.192 -1.804 0.235 RESID 112 (Q): 1.629 -0.563 0.058 1.052 -1.533 -0.028 RESID 113 (Q): 3.038 ----- 1.397 0.830 0.843 -0.235 RESID 115 (S): 2.056 -0.404 0.541 0.273 -0.485 0.563 RESID 116 (S): 1.669 -0.077 0.109 0.040 -0.304 0.081 RESID 117 (D): 0.616 -0.323 0.630 0.757 -0.957 -0.298 RESID 118 (S): 1.905 -0.483 0.872 0.470 -1.162 -0.514 RESID 119 (G): -0.478 ----- 1.293 0.760 ----- 0.166 RESID 120 (T): -1.876 -0.585 -0.572 -0.125 -1.291 -0.822 RESID 121 (S): 1.004 -0.452 0.704 0.416 -0.458 -0.002 RESID 122 (V): 1.159 -0.308 0.640 -0.413 -0.637 -0.016 RESID 123 (S): -2.604 -0.296 0.200 -0.888 0.253 -0.254 RESID 124 (E): 0.376 -0.348 -1.064 0.276 -0.142 -0.111 DATA CS_STAT_INFO N RMS: 3.037 ppm Count: 112 Average Difference: -0.057 +/- 3.051 ppm DATA CS_STAT_INFO HA RMS: 0.448 ppm Count: 110 Average Difference: 0.112 +/- 0.436 ppm DATA CS_STAT_INFO C RMS: 1.300 ppm Count: 106 Average Difference: -0.047 +/- 1.305 ppm DATA CS_STAT_INFO CA RMS: 1.812 ppm Count: 109 Average Difference: 0.275 +/- 1.799 ppm DATA CS_STAT_INFO CB RMS: 1.921 ppm Count: 103 Average Difference: 0.197 +/- 1.920 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 110 Average Difference: 0.119 +/- 0.548 ppm