For BMRB entry 18217: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.537 113.537 117.576 -4.039 RESID 3 (T): C 171.570 171.570 174.158 -2.588 RESID 3 (T): CA 59.163 59.163 62.806 -3.643 RESID 3 (T): CB 66.955 66.955 69.485 -2.530 RESID 3 (T): H 7.939 7.939 8.359 -0.420 RESID 4 (D): N 123.654 123.654 123.825 -0.171 RESID 4 (D): HA 4.638 4.638 4.784 -0.146 RESID 4 (D): C 173.571 173.571 175.368 -1.797 RESID 4 (D): CA 51.553 51.553 54.803 -3.250 RESID 4 (D): CB 38.343 38.343 40.692 -2.349 RESID 4 (D): H 8.398 8.398 8.237 0.161 RESID 5 (T): N 113.744 113.744 118.250 -4.506 RESID 5 (T): HA 4.287 4.287 4.550 -0.263 RESID 5 (T): C 172.510 172.510 174.212 -1.702 RESID 5 (T): CA 58.981 58.981 62.548 -3.567 RESID 5 (T): CB 66.609 66.609 69.599 -2.990 RESID 5 (T): H 7.989 7.989 8.050 -0.061 RESID 6 (G): N 111.570 111.570 117.050 -5.480 RESID 6 (G): C 171.199 171.199 174.229 -3.030 RESID 6 (G): CA 42.276 42.276 44.993 -2.717 RESID 6 (G): H 8.257 8.257 8.551 -0.294 RESID 7 (V): N 119.651 119.651 122.769 -3.118 RESID 7 (V): HA 3.950 3.950 4.143 -0.193 RESID 7 (V): C 172.797 172.797 175.306 -2.509 RESID 7 (V): CA 59.257 59.257 62.843 -3.586 RESID 7 (V): CB 30.196 30.196 30.878 -0.682 RESID 7 (V): H 7.812 7.812 8.170 -0.358 RESID 8 (S): N 120.560 120.560 119.178 1.382 RESID 8 (S): HA 4.151 4.151 4.642 -0.491 RESID 8 (S): C 171.074 171.074 172.910 -1.836 RESID 8 (S): CA 55.087 55.087 58.804 -3.717 RESID 8 (S): CB 60.773 60.773 64.108 -3.335 RESID 8 (S): H 8.267 8.267 8.147 0.120 RESID 9 (L): N 125.203 125.203 126.000 -0.797 RESID 9 (L): HA 4.497 4.497 4.558 -0.061 RESID 9 (L): C 178.103 178.103 174.673 3.430 RESID 9 (L): CA 51.037 51.037 54.737 -3.700 RESID 9 (L): H 8.369 8.369 8.144 0.225 RESID 11 (S): N 116.191 116.191 116.890 -0.699 RESID 11 (S): HA 4.368 4.368 4.514 -0.146 RESID 11 (S): C 171.547 171.547 172.891 -1.344 RESID 11 (S): CA 56.798 56.798 58.508 -1.710 RESID 11 (S): CB 61.173 61.173 64.149 -2.976 RESID 11 (S): H 8.137 8.137 7.945 0.192 RESID 13 (E): N 119.076 119.076 124.598 -5.522 RESID 13 (E): C 175.685 175.685 174.610 1.075 RESID 13 (E): CA 54.767 54.767 56.939 -2.172 RESID 13 (E): CB 24.848 24.848 30.435 -5.587 RESID 13 (E): H 8.175 8.175 8.816 -0.641 RESID 17 (G): N 107.976 107.976 110.658 -2.682 RESID 17 (G): C 172.237 172.237 176.126 -3.889 RESID 17 (G): CA 44.087 44.087 47.202 -3.115 RESID 17 (G): H 8.465 8.465 8.890 -0.425 RESID 18 (S): N 116.743 116.743 116.435 0.308 RESID 18 (S): HA 4.196 4.196 4.183 0.013 RESID 18 (S): C 170.614 170.614 176.770 -6.156 RESID 18 (S): CA 58.101 58.101 61.384 -3.283 RESID 18 (S): CB 60.283 60.283 62.593 -2.310 RESID 18 (S): H 8.171 8.171 8.229 -0.058 RESID 20 (L): N 120.650 120.650 118.621 2.029 RESID 20 (L): C 175.660 175.660 178.295 -2.635 RESID 20 (L): CA 54.767 54.767 57.373 -2.606 RESID 20 (L): CB 39.241 39.241 41.586 -2.345 RESID 20 (L): H 7.875 7.875 8.022 -0.147 RESID 21 (I): N 118.719 118.719 116.626 2.093 RESID 21 (I): C 174.739 174.739 175.763 -1.024 RESID 21 (I): CA 61.345 61.345 61.600 -0.255 RESID 21 (I): CB 34.751 34.751 38.626 -3.875 RESID 21 (I): H 7.918 7.918 7.416 0.502 RESID 22 (R): N 119.064 119.064 121.417 -2.353 RESID 22 (R): HA 3.952 3.952 4.157 -0.205 RESID 22 (R): C 176.041 176.041 175.416 0.625 RESID 22 (R): CA 56.525 56.525 56.970 -0.445 RESID 22 (R): CB 26.136 26.136 29.143 -3.007 RESID 22 (R): H 7.718 7.718 7.581 0.137 RESID 24 (A): N 124.725 124.725 124.817 -0.092 RESID 24 (A): C 173.303 173.303 177.107 -3.804 RESID 24 (A): CA 47.884 47.884 52.426 -4.542 RESID 24 (A): CB 15.313 15.313 19.102 -3.789 RESID 24 (A): H 7.485 7.485 8.140 -0.655 RESID 29 (F): N 122.535 122.535 120.641 1.894 RESID 29 (F): HA 4.316 4.316 4.492 -0.176 RESID 29 (F): C 173.309 173.309 176.274 -2.965 RESID 29 (F): CA 56.646 56.646 57.981 -1.335 RESID 29 (F): CB 35.970 35.970 38.388 -2.418 RESID 29 (F): H 8.155 8.155 8.088 0.067 RESID 30 (V): N 118.906 118.906 123.087 -4.181 RESID 30 (V): C 172.935 172.935 175.417 -2.482 RESID 30 (V): CB 26.970 26.970 28.979 -2.009 RESID 30 (V): H 7.676 7.676 7.795 -0.119 RESID 32 (V): N 118.717 118.717 120.529 -1.812 RESID 32 (V): C 174.458 174.458 177.986 -3.528 RESID 32 (V): CA 60.527 60.527 66.359 -5.832 RESID 32 (V): CB 29.298 29.298 31.392 -2.094 RESID 32 (V): H 7.651 7.651 7.523 0.128 RESID 33 (G): N 110.345 110.345 107.261 3.084 RESID 33 (G): C 172.161 172.161 177.051 -4.890 RESID 33 (G): CA 42.882 42.882 47.249 -4.367 RESID 33 (G): H 8.280 8.280 8.658 -0.378 RESID 34 (I): N 120.401 120.401 123.273 -2.872 RESID 34 (I): C 172.023 172.023 177.932 -5.909 RESID 34 (I): CB 35.007 35.007 36.857 -1.850 RESID 34 (I): H 8.186 8.186 8.157 0.029 RESID 35 (A): N 124.525 124.525 121.376 3.149 RESID 35 (A): HA 3.791 3.791 4.094 -0.303 RESID 35 (A): C 177.792 177.792 179.704 -1.912 RESID 35 (A): CA 51.553 51.553 55.575 -4.022 RESID 35 (A): CB 15.441 15.441 18.048 -2.607 RESID 35 (A): H 8.303 8.303 8.099 0.204 RESID 36 (G): N 107.031 107.031 107.793 -0.762 RESID 36 (G): C 173.045 173.045 175.693 -2.648 RESID 36 (G): CA 43.657 43.657 47.191 -3.534 RESID 36 (G): H 8.216 8.216 8.079 0.137 RESID 37 (F): N 122.323 122.323 123.623 -1.300 RESID 37 (F): C 174.383 174.383 176.986 -2.603 RESID 37 (F): CA 58.192 58.192 60.314 -2.122 RESID 37 (F): CB 36.162 36.162 38.868 -2.706 RESID 37 (F): H 8.136 8.136 8.338 -0.202 RESID 38 (A): N 121.349 121.349 121.236 0.113 RESID 38 (A): HA 3.855 3.855 3.571 0.284 RESID 38 (A): C 176.706 176.706 179.328 -2.622 RESID 38 (A): CA 52.614 52.614 55.147 -2.533 RESID 38 (A): CB 15.249 15.249 17.848 -2.599 RESID 38 (A): H 8.548 8.548 8.274 0.274 RESID 39 (A): N 119.651 119.651 121.939 -2.288 RESID 39 (A): HA 4.123 4.123 3.942 0.181 RESID 39 (A): CA 51.826 51.826 55.175 -3.349 RESID 39 (A): CB 14.864 14.864 18.244 -3.381 RESID 39 (A): H 7.817 7.817 8.289 -0.472 RESID 40 (I): N 120.010 120.010 119.159 0.851 RESID 40 (I): C 175.282 175.282 178.171 -2.889 RESID 40 (I): CA 61.558 61.558 64.109 -2.551 RESID 40 (I): CB 35.264 35.264 36.485 -1.221 RESID 40 (I): H 7.678 7.678 8.478 -0.800 RESID 41 (V): N 121.134 121.134 119.374 1.760 RESID 41 (V): HA 3.469 3.469 3.347 0.122 RESID 41 (V): C 174.825 174.825 177.852 -3.027 RESID 41 (V): CA 63.741 63.741 66.837 -3.096 RESID 41 (V): CB 29.490 29.490 30.914 -1.424 RESID 41 (V): H 7.930 7.930 8.246 -0.316 RESID 42 (A): N 121.239 121.239 122.106 -0.867 RESID 42 (A): HA 3.949 3.949 3.996 -0.047 RESID 42 (A): C 177.342 177.342 179.224 -1.882 RESID 42 (A): CA 52.371 52.371 55.314 -2.943 RESID 42 (A): CB 15.185 15.185 17.928 -2.743 RESID 42 (A): H 8.255 8.255 7.890 0.365 RESID 43 (Y): N 119.612 119.612 120.150 -0.538 RESID 43 (Y): HA 4.303 4.303 4.035 0.268 RESID 43 (Y): CA 58.253 58.253 62.011 -3.758 RESID 43 (Y): H 8.054 8.054 8.824 -0.770 RESID 44 (G): N 107.490 107.490 106.530 0.960 RESID 44 (G): C 172.495 172.495 175.620 -3.125 RESID 44 (G): CA 44.669 44.669 47.207 -2.538 RESID 44 (G): H 8.580 8.580 8.925 -0.345 RESID 45 (L): N 121.710 121.710 123.234 -1.524 RESID 45 (L): HA 3.995 3.995 3.884 0.111 RESID 45 (L): C 176.065 176.065 178.722 -2.657 RESID 45 (L): CA 54.948 54.948 57.941 -2.993 RESID 45 (L): CB 39.306 39.306 41.875 -2.569 RESID 45 (L): H 8.597 8.597 8.225 0.372 RESID 46 (Y): N 120.296 120.296 117.150 3.146 RESID 46 (Y): CA 57.910 57.910 61.325 -3.415 RESID 46 (Y): CB 35.136 35.136 38.195 -3.059 RESID 46 (Y): H 8.083 8.083 8.344 -0.261 RESID 47 (K): N 120.538 120.538 119.690 0.848 RESID 47 (K): C 176.556 176.556 178.667 -2.111 RESID 47 (K): CA 54.554 54.554 59.353 -4.799 RESID 47 (K): CB 29.362 29.362 32.512 -3.150 RESID 47 (K): H 8.118 8.118 8.212 -0.094 RESID 48 (L): N 120.392 120.392 119.155 1.237 RESID 48 (L): C 176.151 176.151 176.819 -0.668 RESID 48 (L): CA 55.279 55.279 57.557 -2.279 RESID 48 (L): CB 39.241 39.241 42.044 -2.803 RESID 48 (L): H 8.090 8.090 7.972 0.118 RESID 49 (K): N 118.795 118.795 118.613 0.182 RESID 49 (K): HA 3.995 3.995 4.147 -0.152 RESID 49 (K): C 175.464 175.464 176.276 -0.812 RESID 49 (K): CA 55.434 55.434 57.028 -1.594 RESID 49 (K): CB 29.490 29.490 33.187 -3.697 RESID 49 (K): H 8.016 8.016 7.674 0.342 RESID 50 (S): N 114.169 114.169 117.713 -3.544 RESID 50 (S): HA 4.262 4.262 4.257 0.005 RESID 50 (S): C 172.273 172.273 175.142 -2.869 RESID 50 (S): CA 56.555 56.555 60.799 -4.244 RESID 50 (S): CB 60.540 60.540 63.604 -3.064 RESID 50 (S): H 7.709 7.709 8.541 -0.832 RESID 51 (R): N 121.428 121.428 121.911 -0.483 RESID 51 (R): HA 4.270 4.270 4.189 0.081 RESID 51 (R): C 174.261 174.261 175.395 -1.134 RESID 51 (R): CA 53.493 53.493 56.346 -2.853 RESID 51 (R): CB 27.566 27.566 29.449 -1.883 RESID 51 (R): H 7.574 7.574 8.097 -0.523 RESID 52 (G): N 108.289 108.289 113.581 -5.292 RESID 52 (G): C 171.069 171.069 172.754 -1.685 RESID 52 (G): CA 42.594 42.594 44.853 -2.260 RESID 52 (G): H 8.082 8.082 8.192 -0.110 RESID 53 (N): N 118.991 118.991 118.302 0.689 RESID 53 (N): HA 4.738 4.738 4.380 0.358 RESID 53 (N): C 172.785 172.785 173.739 -0.954 RESID 53 (N): CA 50.401 50.401 54.048 -3.647 RESID 53 (N): CB 36.162 36.162 37.929 -1.767 RESID 53 (N): H 8.219 8.219 8.233 -0.014 RESID 54 (T): N 115.734 115.734 116.096 -0.362 RESID 54 (T): HA 4.196 4.196 4.385 -0.189 RESID 54 (T): C 171.744 171.744 173.313 -1.569 RESID 54 (T): CA 59.678 59.678 61.975 -2.297 RESID 54 (T): CB 66.891 66.891 70.597 -3.706 RESID 54 (T): H 8.059 8.059 8.228 -0.169 RESID 55 (K): N 123.495 123.495 126.283 -2.788 RESID 55 (K): HA 4.220 4.220 4.562 -0.342 RESID 55 (K): C 173.959 173.959 175.457 -1.498 RESID 55 (K): CA 54.253 54.253 56.683 -2.430 RESID 55 (K): CB 29.875 29.875 33.208 -3.333 RESID 55 (K): H 8.303 8.303 8.470 -0.167 RESID 56 (M): N 121.473 121.473 122.403 -0.930 RESID 56 (M): C 173.045 173.045 174.924 -1.879 RESID 56 (M): CA 53.129 53.129 55.206 -2.077 RESID 56 (M): CB 30.153 30.153 33.484 -3.331 RESID 56 (M): H 8.209 8.209 8.354 -0.145 RESID 57 (S): N 116.897 116.897 119.953 -3.056 RESID 57 (S): HA 4.413 4.413 4.632 -0.219 RESID 57 (S): CA 55.464 55.464 59.016 -3.552 RESID 57 (S): CB 60.698 60.698 63.871 -3.173 RESID 57 (S): H 7.974 7.974 8.684 -0.710 RESID 58 (I): N 122.373 122.373 126.865 -4.492 RESID 58 (I): C 176.409 176.409 174.546 1.863 RESID 58 (I): CA 61.181 61.181 61.720 -0.539 RESID 58 (I): CB 35.970 35.970 39.591 -3.621 RESID 58 (I): H 8.055 8.055 7.868 0.187 RESID 60 (L): N 121.281 121.281 123.666 -2.385 RESID 60 (L): C 176.151 176.151 176.294 -0.143 RESID 60 (L): CA 55.646 55.646 55.349 0.297 RESID 60 (L): CB 39.370 39.370 41.405 -2.035 RESID 60 (L): H 8.104 8.104 8.551 -0.447 RESID 64 (R): N 121.168 121.168 120.095 1.073 RESID 64 (R): HA 4.241 4.241 4.401 -0.160 RESID 64 (R): CA 53.227 53.227 57.609 -4.382 RESID 64 (R): CB 29.555 29.555 31.022 -1.467 RESID 64 (R): H 8.194 8.194 8.566 -0.372 RESID 65 (V): N 119.295 119.295 119.674 -0.379 RESID 65 (V): HA 3.877 3.877 3.712 0.165 RESID 65 (V): C 174.347 174.347 177.578 -3.231 RESID 65 (V): CA 62.015 62.015 65.847 -3.832 RESID 65 (V): CB 29.362 29.362 31.442 -2.079 RESID 65 (V): H 7.979 7.979 8.360 -0.381 RESID 66 (A): N 124.247 124.247 121.733 2.514 RESID 66 (A): HA 4.220 4.220 3.992 0.228 RESID 66 (A): C 177.256 177.256 179.335 -2.079 RESID 66 (A): CA 50.825 50.825 55.597 -4.772 RESID 66 (A): CB 15.762 15.762 17.863 -2.101 RESID 66 (A): H 8.008 8.008 7.874 0.134 RESID 68 (Q): N 117.231 117.231 118.793 -1.562 RESID 68 (Q): HA 4.123 4.123 4.122 0.001 RESID 68 (Q): CA 54.888 54.888 58.802 -3.914 RESID 68 (Q): CB 29.811 29.811 28.755 1.056 RESID 68 (Q): H 8.135 8.135 8.474 -0.339 RESID 69 (G): N 107.387 107.387 108.279 -0.892 RESID 69 (G): C 172.710 172.710 176.082 -3.372 RESID 69 (G): CA 43.454 43.454 47.093 -3.639 RESID 69 (G): H 8.173 8.173 8.347 -0.174 RESID 70 (F): N 121.437 121.437 122.891 -1.454 RESID 70 (F): HA 3.834 3.834 4.258 -0.424 RESID 70 (F): C 173.909 173.909 177.240 -3.331 RESID 70 (F): CA 57.222 57.222 61.180 -3.958 RESID 70 (F): CB 36.483 36.483 39.461 -2.978 RESID 70 (F): H 7.987 7.987 8.333 -0.346 RESID 71 (V): N 120.458 120.458 119.775 0.683 RESID 71 (V): HA 3.748 3.748 3.551 0.197 RESID 71 (V): C 173.909 173.909 177.688 -3.779 RESID 71 (V): CA 62.225 62.225 67.384 -5.159 RESID 71 (V): CB 29.298 29.298 32.004 -2.706 RESID 71 (V): H 7.871 7.871 8.128 -0.257 RESID 72 (V): N 121.160 121.160 117.551 3.609 RESID 72 (V): HA 3.941 3.941 3.633 0.308 RESID 72 (V): C 175.295 175.295 177.988 -2.693 RESID 72 (V): CA 62.507 62.507 66.234 -3.727 RESID 72 (V): CB 29.490 29.490 30.732 -1.242 RESID 72 (V): H 8.081 8.081 8.529 -0.448 RESID 73 (G): N 108.146 108.146 108.613 -0.467 RESID 73 (G): C 173.512 173.512 175.265 -1.753 RESID 73 (G): CA 44.374 44.374 46.983 -2.608 RESID 73 (G): H 8.283 8.283 8.157 0.126 RESID 74 (A): N 121.955 121.955 124.542 -2.587 RESID 74 (A): C 176.781 176.781 179.598 -2.817 RESID 74 (A): CA 55.282 55.282 54.991 0.291 RESID 74 (A): CB 14.919 14.919 18.133 -3.214 RESID 74 (A): H 8.117 8.117 7.917 0.200 RESID 75 (M): N 117.534 117.534 117.597 -0.063 RESID 75 (M): HA 4.270 4.270 4.121 0.149 RESID 75 (M): CA 54.979 54.979 59.153 -4.174 RESID 75 (M): CB 25.641 25.641 32.481 -6.840 RESID 75 (M): H 8.167 8.167 8.792 -0.625 RESID 76 (T): N 115.495 115.495 117.508 -2.013 RESID 76 (T): C 173.959 173.959 176.407 -2.448 RESID 76 (T): CA 62.073 62.073 67.333 -5.260 RESID 76 (T): CB 66.155 66.155 68.803 -2.648 RESID 76 (T): H 7.870 7.870 8.166 -0.296 RESID 77 (V): N 120.223 120.223 119.782 0.441 RESID 77 (V): HA 3.752 3.752 3.527 0.225 RESID 77 (V): C 175.956 175.956 177.896 -1.940 RESID 77 (V): CA 61.921 61.921 65.526 -3.605 RESID 77 (V): CB 29.234 29.234 30.164 -0.930 RESID 77 (V): H 8.030 8.030 8.080 -0.050 RESID 78 (G): N 110.572 110.572 108.085 2.487 RESID 78 (G): C 172.247 172.247 176.411 -4.164 RESID 78 (G): CA 44.117 44.117 47.375 -3.258 RESID 78 (G): H 8.236 8.236 8.433 -0.197 RESID 80 (G): N 108.176 108.176 107.408 0.768 RESID 80 (G): C 172.088 172.088 175.606 -3.518 RESID 80 (G): CA 44.152 44.152 46.950 -2.798 RESID 80 (G): H 8.333 8.333 8.356 -0.023 RESID 81 (Y): N 121.820 121.820 119.081 2.739 RESID 81 (Y): HA 4.368 4.368 4.487 -0.119 RESID 81 (Y): C 174.645 174.645 176.817 -2.172 RESID 81 (Y): CA 57.920 57.920 57.565 0.355 RESID 81 (Y): CB 35.521 35.521 38.580 -3.059 RESID 81 (Y): H 8.430 8.430 7.869 0.561 RESID 82 (S): N 115.592 115.592 114.880 0.712 RESID 82 (S): HA 4.048 4.048 4.129 -0.081 RESID 82 (S): CA 58.647 58.647 59.920 -1.273 RESID 82 (S): CB 59.258 59.258 61.878 -2.620 RESID 82 (S): H 8.238 8.238 8.166 0.072 RESID 83 (M): N 120.864 120.864 116.882 3.982 RESID 83 (M): C 174.629 174.629 175.413 -0.784 RESID 83 (M): CA 53.069 53.069 59.128 -6.059 RESID 83 (M): CB 29.747 29.747 32.184 -2.437 RESID 83 (M): H 8.165 8.165 8.160 0.005 RESID 84 (Y): N 120.529 120.529 119.497 1.032 RESID 84 (Y): CA 57.837 57.837 57.309 0.528 RESID 84 (Y): CB 35.777 35.777 39.222 -3.445 RESID 84 (Y): H 8.073 8.073 8.301 -0.228 RESID 85 (R): N 118.716 118.716 125.764 -7.048 RESID 85 (R): C 175.108 175.108 175.798 -0.690 RESID 85 (R): CA 55.130 55.130 57.586 -2.456 RESID 85 (R): CB 27.373 27.373 30.752 -3.379 RESID 85 (R): H 8.040 8.040 8.492 -0.452 RESID 86 (E): N 117.656 117.656 125.540 -7.884 RESID 86 (E): HA 3.909 3.909 4.549 -0.640 RESID 86 (E): C 174.727 174.727 175.655 -0.928 RESID 86 (E): CA 54.585 54.585 55.714 -1.129 RESID 86 (E): CB 26.283 26.283 31.373 -5.090 RESID 86 (E): H 7.879 7.879 8.879 -1.000 RESID 87 (F): N 116.747 116.747 126.311 -9.564 RESID 87 (F): HA 4.391 4.391 4.592 -0.201 RESID 87 (F): C 173.328 173.328 175.312 -1.984 RESID 87 (F): CA 56.677 56.677 58.782 -2.105 RESID 87 (F): CB 36.740 36.740 39.023 -2.283 RESID 87 (F): H 7.783 7.783 8.676 -0.893 RESID 88 (W): N 118.843 118.843 128.604 -9.761 RESID 88 (W): CA 55.279 55.279 57.434 -2.155 RESID 88 (W): CB 27.215 27.215 30.015 -2.800 RESID 88 (W): H 7.658 7.658 8.067 -0.409 RESID 89 (A): N 123.538 123.538 127.922 -4.384 RESID 89 (A): HA 4.220 4.220 4.236 -0.016 RESID 89 (A): C 174.175 174.175 176.211 -2.036 RESID 89 (A): CA 49.442 49.442 51.961 -2.519 RESID 89 (A): CB 16.211 16.211 20.739 -4.528 RESID 89 (A): H 7.504 7.504 7.576 -0.072 RESID 90 (K): N 122.026 122.026 120.042 1.984 RESID 90 (K): HA 4.456 4.456 4.056 0.400 RESID 90 (K): C 171.953 171.953 173.417 -1.464 RESID 90 (K): CA 51.189 51.189 54.998 -3.809 RESID 90 (K): CB 29.426 29.426 33.308 -3.882 RESID 90 (K): H 7.772 7.772 7.938 -0.166 RESID 92 (K): N 124.096 124.096 124.717 -0.621 RESID 92 (K): HA 4.348 4.348 4.458 -0.110 RESID 92 (K): C 171.437 171.437 175.694 -4.257 RESID 92 (K): CA 51.110 51.110 55.094 -3.984 RESID 92 (K): CB 29.362 29.362 32.217 -2.855 RESID 92 (K): H 8.274 8.274 7.904 0.370 N HA C CA CB H RESID 4 (D): -0.171 -0.146 -1.797 -3.250 -2.349 0.161 RESID 5 (T): -4.506 -0.263 -1.702 -3.567 -2.990 -0.061 RESID 6 (G): -5.480 ----- -3.030 -2.717 ----- -0.294 RESID 7 (V): -3.118 -0.193 -2.509 -3.586 -0.682 -0.358 RESID 8 (S): 1.382 -0.491 -1.836 -3.717 -3.335 0.120 RESID 9 (L): -0.797 -0.061 3.430 -3.700 ----- 0.225 RESID 11 (S): -0.699 -0.146 -1.344 -1.710 -2.976 0.192 RESID 13 (E): -5.522 ----- 1.075 -2.172 -5.587 -0.641 RESID 17 (G): -2.682 ----- -3.889 -3.115 ----- -0.425 RESID 18 (S): 0.308 0.013 -6.156 -3.283 -2.310 -0.058 RESID 20 (L): 2.029 ----- -2.635 -2.606 -2.345 -0.147 RESID 21 (I): 2.093 ----- -1.024 -0.255 -3.875 0.502 RESID 22 (R): -2.353 -0.205 0.625 -0.445 -3.007 0.137 RESID 24 (A): -0.092 ----- -3.804 -4.542 -3.789 -0.655 RESID 29 (F): 1.894 -0.176 -2.965 -1.335 -2.418 0.067 RESID 30 (V): -4.181 ----- -2.482 ----- -2.009 -0.119 RESID 32 (V): -1.812 ----- -3.528 -5.832 -2.094 0.128 RESID 33 (G): 3.084 ----- -4.890 -4.367 ----- -0.378 RESID 34 (I): -2.872 ----- -5.909 ----- -1.850 0.029 RESID 35 (A): 3.149 -0.303 -1.912 -4.022 -2.607 0.204 RESID 36 (G): -0.762 ----- -2.648 -3.534 ----- 0.137 RESID 37 (F): -1.300 ----- -2.603 -2.122 -2.706 -0.202 RESID 38 (A): 0.113 0.284 -2.622 -2.533 -2.599 0.274 RESID 39 (A): -2.288 0.181 ----- -3.349 -3.381 -0.472 RESID 40 (I): 0.851 ----- -2.889 -2.551 -1.221 -0.800 RESID 41 (V): 1.760 0.122 -3.027 -3.096 -1.424 -0.316 RESID 42 (A): -0.867 -0.047 -1.882 -2.943 -2.743 0.365 RESID 43 (Y): -0.538 0.268 ----- -3.758 ----- -0.770 RESID 44 (G): 0.960 ----- -3.125 -2.538 ----- -0.345 RESID 45 (L): -1.524 0.111 -2.657 -2.993 -2.569 0.372 RESID 46 (Y): 3.146 ----- ----- -3.415 -3.059 -0.261 RESID 47 (K): 0.848 ----- -2.111 -4.799 -3.150 -0.094 RESID 48 (L): 1.237 ----- -0.668 -2.279 -2.803 0.118 RESID 49 (K): 0.182 -0.152 -0.812 -1.594 -3.697 0.342 RESID 50 (S): -3.544 0.005 -2.869 -4.244 -3.064 -0.832 RESID 51 (R): -0.483 0.081 -1.134 -2.853 -1.883 -0.523 RESID 52 (G): -5.292 ----- -1.685 -2.260 ----- -0.110 RESID 53 (N): 0.689 0.358 -0.954 -3.647 -1.767 -0.014 RESID 54 (T): -0.362 -0.189 -1.569 -2.297 -3.706 -0.169 RESID 55 (K): -2.788 -0.342 -1.498 -2.430 -3.333 -0.167 RESID 56 (M): -0.930 ----- -1.879 -2.077 -3.331 -0.145 RESID 57 (S): -3.056 -0.219 ----- -3.552 -3.173 -0.710 RESID 58 (I): -4.492 ----- 1.863 -0.539 -3.621 0.187 RESID 60 (L): -2.385 ----- -0.143 0.297 -2.035 -0.447 RESID 64 (R): 1.073 -0.160 ----- -4.382 -1.467 -0.372 RESID 65 (V): -0.379 0.165 -3.231 -3.832 -2.079 -0.381 RESID 66 (A): 2.514 0.228 -2.079 -4.772 -2.101 0.134 RESID 68 (Q): -1.562 0.001 ----- -3.914 1.056 -0.339 RESID 69 (G): -0.892 ----- -3.372 -3.639 ----- -0.174 RESID 70 (F): -1.454 -0.424 -3.331 -3.958 -2.978 -0.346 RESID 71 (V): 0.683 0.197 -3.779 -5.159 -2.706 -0.257 RESID 72 (V): 3.609 0.308 -2.693 -3.727 -1.242 -0.448 RESID 73 (G): -0.467 ----- -1.753 -2.608 ----- 0.126 RESID 74 (A): -2.587 ----- -2.817 0.291 -3.214 0.200 RESID 75 (M): -0.063 0.149 ----- -4.174 -6.840 -0.625 RESID 76 (T): -2.013 ----- -2.448 -5.260 -2.648 -0.296 RESID 77 (V): 0.441 0.225 -1.940 -3.605 -0.930 -0.050 RESID 78 (G): 2.487 ----- -4.164 -3.258 ----- -0.197 RESID 80 (G): 0.768 ----- -3.518 -2.798 ----- -0.023 RESID 81 (Y): 2.739 -0.119 -2.172 0.355 -3.059 0.561 RESID 82 (S): 0.712 -0.081 ----- -1.273 -2.620 0.072 RESID 83 (M): 3.982 ----- -0.784 -6.059 -2.437 0.005 RESID 84 (Y): 1.032 ----- ----- 0.528 -3.445 -0.228 RESID 85 (R): -7.048 ----- -0.690 -2.456 -3.379 -0.452 RESID 86 (E): -7.884 -0.640 -0.928 -1.129 -5.090 -1.000 RESID 87 (F): -9.564 -0.201 -1.984 -2.105 -2.283 -0.893 RESID 88 (W): -9.761 ----- ----- -2.155 -2.800 -0.409 RESID 89 (A): -4.384 -0.016 -2.036 -2.519 -4.528 -0.072 RESID 90 (K): 1.984 0.400 -1.464 -3.809 -3.882 -0.166 RESID 92 (K): -0.621 -0.110 -4.257 -3.984 -2.855 0.370 DATA CS_STAT_INFO N RMS: 3.112 ppm Count: 71 Average Difference: 1.012 +/- 2.964 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 53 Average Difference: -0.016 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 2.702 ppm Count: 61 Average Difference: 2.184 +/- 1.605 ppm DATA CS_STAT_INFO CA RMS: 3.258 ppm Count: 69 Average Difference: 2.933 +/- 1.428 ppm DATA CS_STAT_INFO CB RMS: 3.004 ppm Count: 59 Average Difference: 2.772 +/- 1.167 ppm DATA CS_STAT_INFO HN RMS: 0.380 ppm Count: 71 Average Difference: 0.164 +/- 0.345 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.537 113.537 113.680 -0.143 RESID 3 (T): C 171.570 171.570 175.041 -3.471 RESID 3 (T): CA 59.163 59.163 63.215 -4.052 RESID 3 (T): CB 66.955 66.955 68.985 -2.030 RESID 3 (T): H 7.939 7.939 8.034 -0.096 RESID 4 (D): N 123.654 123.654 119.164 4.490 RESID 4 (D): HA 4.638 4.638 4.256 0.382 RESID 4 (D): C 173.571 173.571 176.448 -2.877 RESID 4 (D): CA 51.553 51.553 56.758 -5.205 RESID 4 (D): CB 38.343 38.343 39.262 -0.919 RESID 4 (D): H 8.398 8.398 8.658 -0.260 RESID 5 (T): N 113.744 113.744 115.345 -1.601 RESID 5 (T): HA 4.287 4.287 4.386 -0.099 RESID 5 (T): C 172.510 172.510 175.891 -3.381 RESID 5 (T): CA 58.981 58.981 62.755 -3.774 RESID 5 (T): CB 66.609 66.609 69.895 -3.286 RESID 5 (T): H 7.989 7.989 8.464 -0.475 RESID 6 (G): N 111.570 111.570 109.082 2.488 RESID 6 (G): C 171.199 171.199 172.999 -1.800 RESID 6 (G): CA 42.276 42.276 44.651 -2.375 RESID 6 (G): H 8.257 8.257 8.022 0.235 RESID 7 (V): N 119.651 119.651 123.103 -3.452 RESID 7 (V): HA 3.950 3.950 4.296 -0.346 RESID 7 (V): C 172.797 172.797 174.414 -1.617 RESID 7 (V): CA 59.257 59.257 61.311 -2.054 RESID 7 (V): CB 30.196 30.196 32.640 -2.444 RESID 7 (V): H 7.812 7.812 7.815 -0.003 RESID 8 (S): N 120.560 120.560 124.329 -3.769 RESID 8 (S): HA 4.151 4.151 4.712 -0.561 RESID 8 (S): C 171.074 171.074 173.703 -2.629 RESID 8 (S): CA 55.087 55.087 57.486 -2.399 RESID 8 (S): CB 60.773 60.773 63.700 -2.927 RESID 8 (S): H 8.267 8.267 8.494 -0.227 RESID 9 (L): N 125.203 125.203 127.938 -2.735 RESID 9 (L): HA 4.497 4.497 4.772 -0.275 RESID 9 (L): C 178.103 178.103 174.966 3.137 RESID 9 (L): CA 51.037 51.037 52.857 -1.820 RESID 9 (L): H 8.369 8.369 8.449 -0.080 RESID 11 (S): N 116.191 116.191 121.059 -4.868 RESID 11 (S): HA 4.368 4.368 4.172 0.196 RESID 11 (S): C 171.547 171.547 174.288 -2.741 RESID 11 (S): CA 56.798 56.798 59.007 -2.209 RESID 11 (S): CB 61.173 61.173 63.340 -2.167 RESID 11 (S): H 8.137 8.137 8.520 -0.383 RESID 13 (E): N 119.076 119.076 122.544 -3.468 RESID 13 (E): C 175.685 175.685 174.908 0.777 RESID 13 (E): CA 54.767 54.767 55.313 -0.546 RESID 13 (E): CB 24.848 24.848 31.440 -6.592 RESID 13 (E): H 8.175 8.175 8.055 0.120 RESID 17 (G): N 107.976 107.976 111.287 -3.311 RESID 17 (G): C 172.237 172.237 175.866 -3.629 RESID 17 (G): CA 44.087 44.087 47.352 -3.265 RESID 17 (G): H 8.465 8.465 8.769 -0.304 RESID 18 (S): N 116.743 116.743 116.657 0.086 RESID 18 (S): HA 4.196 4.196 4.101 0.095 RESID 18 (S): C 170.614 170.614 176.704 -6.090 RESID 18 (S): CA 58.101 58.101 61.192 -3.091 RESID 18 (S): CB 60.283 60.283 62.795 -2.512 RESID 18 (S): H 8.171 8.171 8.256 -0.085 RESID 20 (L): N 120.650 120.650 117.049 3.601 RESID 20 (L): C 175.660 175.660 177.673 -2.013 RESID 20 (L): CA 54.767 54.767 57.181 -2.414 RESID 20 (L): CB 39.241 39.241 42.467 -3.226 RESID 20 (L): H 7.875 7.875 7.789 0.086 RESID 21 (I): N 118.719 118.719 115.869 2.850 RESID 21 (I): C 174.739 174.739 176.094 -1.355 RESID 21 (I): CA 61.345 61.345 61.684 -0.339 RESID 21 (I): CB 34.751 34.751 38.462 -3.711 RESID 21 (I): H 7.918 7.918 7.359 0.559 RESID 22 (R): N 119.064 119.064 120.582 -1.518 RESID 22 (R): HA 3.952 3.952 4.166 -0.214 RESID 22 (R): C 176.041 176.041 175.577 0.464 RESID 22 (R): CA 56.525 56.525 57.508 -0.983 RESID 22 (R): CB 26.136 26.136 28.997 -2.861 RESID 22 (R): H 7.718 7.718 7.592 0.126 RESID 24 (A): N 124.725 124.725 123.386 1.339 RESID 24 (A): C 173.303 173.303 177.325 -4.022 RESID 24 (A): CA 47.884 47.884 52.759 -4.875 RESID 24 (A): CB 15.313 15.313 19.288 -3.975 RESID 24 (A): H 7.485 7.485 8.410 -0.925 RESID 29 (F): N 122.535 122.535 114.313 8.222 RESID 29 (F): HA 4.316 4.316 4.603 -0.287 RESID 29 (F): C 173.309 173.309 176.305 -2.996 RESID 29 (F): CA 56.646 56.646 58.741 -2.095 RESID 29 (F): CB 35.970 35.970 37.963 -1.993 RESID 29 (F): H 8.155 8.155 8.150 0.005 RESID 30 (V): N 118.906 118.906 123.450 -4.544 RESID 30 (V): C 172.935 172.935 175.279 -2.344 RESID 30 (V): CB 26.970 26.970 29.318 -2.348 RESID 30 (V): H 7.676 7.676 7.654 0.022 RESID 32 (V): N 118.717 118.717 120.395 -1.678 RESID 32 (V): C 174.458 174.458 178.057 -3.599 RESID 32 (V): CA 60.527 60.527 65.602 -5.075 RESID 32 (V): CB 29.298 29.298 31.181 -1.883 RESID 32 (V): H 7.651 7.651 7.564 0.087 RESID 33 (G): N 110.345 110.345 107.602 2.743 RESID 33 (G): C 172.161 172.161 177.096 -4.935 RESID 33 (G): CA 42.882 42.882 47.256 -4.374 RESID 33 (G): H 8.280 8.280 8.729 -0.449 RESID 34 (I): N 120.401 120.401 123.411 -3.010 RESID 34 (I): C 172.023 172.023 177.961 -5.938 RESID 34 (I): CB 35.007 35.007 36.804 -1.797 RESID 34 (I): H 8.186 8.186 8.144 0.042 RESID 35 (A): N 124.525 124.525 121.347 3.178 RESID 35 (A): HA 3.791 3.791 4.132 -0.341 RESID 35 (A): C 177.792 177.792 179.802 -2.010 RESID 35 (A): CA 51.553 51.553 55.608 -4.055 RESID 35 (A): CB 15.441 15.441 18.125 -2.683 RESID 35 (A): H 8.303 8.303 8.136 0.167 RESID 36 (G): N 107.031 107.031 107.627 -0.596 RESID 36 (G): C 173.045 173.045 175.632 -2.587 RESID 36 (G): CA 43.657 43.657 47.086 -3.429 RESID 36 (G): H 8.216 8.216 8.085 0.131 RESID 37 (F): N 122.323 122.323 123.745 -1.422 RESID 37 (F): C 174.383 174.383 176.972 -2.589 RESID 37 (F): CA 58.192 58.192 61.177 -2.985 RESID 37 (F): CB 36.162 36.162 39.033 -2.871 RESID 37 (F): H 8.136 8.136 8.416 -0.280 RESID 38 (A): N 121.349 121.349 121.301 0.048 RESID 38 (A): HA 3.855 3.855 3.799 0.056 RESID 38 (A): C 176.706 176.706 179.395 -2.689 RESID 38 (A): CA 52.614 52.614 55.201 -2.587 RESID 38 (A): CB 15.249 15.249 17.915 -2.666 RESID 38 (A): H 8.548 8.548 8.321 0.227 RESID 39 (A): N 119.651 119.651 121.954 -2.303 RESID 39 (A): HA 4.123 4.123 4.026 0.097 RESID 39 (A): CA 51.826 51.826 55.045 -3.219 RESID 39 (A): CB 14.864 14.864 18.328 -3.464 RESID 39 (A): H 7.817 7.817 8.210 -0.393 RESID 40 (I): N 120.010 120.010 119.502 0.508 RESID 40 (I): C 175.282 175.282 177.953 -2.671 RESID 40 (I): CA 61.558 61.558 65.593 -4.035 RESID 40 (I): CB 35.264 35.264 37.566 -2.302 RESID 40 (I): H 7.678 7.678 8.388 -0.710 RESID 41 (V): N 121.134 121.134 118.854 2.280 RESID 41 (V): HA 3.469 3.469 3.331 0.138 RESID 41 (V): C 174.825 174.825 177.639 -2.814 RESID 41 (V): CA 63.741 63.741 66.828 -3.087 RESID 41 (V): CB 29.490 29.490 31.123 -1.633 RESID 41 (V): H 7.930 7.930 8.066 -0.136 RESID 42 (A): N 121.239 121.239 122.336 -1.097 RESID 42 (A): HA 3.949 3.949 3.969 -0.020 RESID 42 (A): C 177.342 177.342 179.314 -1.972 RESID 42 (A): CA 52.371 52.371 55.320 -2.949 RESID 42 (A): CB 15.185 15.185 17.854 -2.669 RESID 42 (A): H 8.255 8.255 7.813 0.442 RESID 43 (Y): N 119.612 119.612 119.330 0.282 RESID 43 (Y): HA 4.303 4.303 3.961 0.342 RESID 43 (Y): CA 58.253 58.253 62.040 -3.787 RESID 43 (Y): H 8.054 8.054 8.804 -0.750 RESID 44 (G): N 107.490 107.490 107.146 0.344 RESID 44 (G): C 172.495 172.495 175.961 -3.466 RESID 44 (G): CA 44.669 44.669 47.352 -2.683 RESID 44 (G): H 8.580 8.580 8.899 -0.319 RESID 45 (L): N 121.710 121.710 123.148 -1.438 RESID 45 (L): HA 3.995 3.995 3.899 0.096 RESID 45 (L): C 176.065 176.065 178.859 -2.794 RESID 45 (L): CA 54.948 54.948 58.472 -3.524 RESID 45 (L): CB 39.306 39.306 41.806 -2.500 RESID 45 (L): H 8.597 8.597 8.325 0.272 RESID 46 (Y): N 120.296 120.296 118.056 2.240 RESID 46 (Y): CA 57.910 57.910 61.086 -3.176 RESID 46 (Y): CB 35.136 35.136 38.562 -3.426 RESID 46 (Y): H 8.083 8.083 8.296 -0.213 RESID 47 (K): N 120.538 120.538 117.978 2.560 RESID 47 (K): C 176.556 176.556 178.642 -2.086 RESID 47 (K): CA 54.554 54.554 59.234 -4.680 RESID 47 (K): CB 29.362 29.362 32.651 -3.289 RESID 47 (K): H 8.118 8.118 8.487 -0.369 RESID 48 (L): N 120.392 120.392 119.332 1.060 RESID 48 (L): C 176.151 176.151 176.005 0.146 RESID 48 (L): CA 55.279 55.279 57.593 -2.314 RESID 48 (L): CB 39.241 39.241 42.125 -2.884 RESID 48 (L): H 8.090 8.090 8.244 -0.154 RESID 49 (K): N 118.795 118.795 116.871 1.924 RESID 49 (K): HA 3.995 3.995 4.143 -0.148 RESID 49 (K): C 175.464 175.464 176.330 -0.866 RESID 49 (K): CA 55.434 55.434 56.755 -1.321 RESID 49 (K): CB 29.490 29.490 32.974 -3.484 RESID 49 (K): H 8.016 8.016 7.765 0.251 RESID 50 (S): N 114.169 114.169 117.869 -3.700 RESID 50 (S): HA 4.262 4.262 4.226 0.036 RESID 50 (S): C 172.273 172.273 175.211 -2.938 RESID 50 (S): CA 56.555 56.555 59.405 -2.850 RESID 50 (S): CB 60.540 60.540 63.617 -3.077 RESID 50 (S): H 7.709 7.709 8.625 -0.916 RESID 51 (R): N 121.428 121.428 123.478 -2.050 RESID 51 (R): HA 4.270 4.270 4.132 0.138 RESID 51 (R): C 174.261 174.261 175.874 -1.613 RESID 51 (R): CA 53.493 53.493 57.202 -3.709 RESID 51 (R): CB 27.566 27.566 29.871 -2.305 RESID 51 (R): H 7.574 7.574 8.146 -0.572 RESID 52 (G): N 108.289 108.289 111.485 -3.196 RESID 52 (G): C 171.069 171.069 173.355 -2.286 RESID 52 (G): CA 42.594 42.594 44.257 -1.663 RESID 52 (G): H 8.082 8.082 7.848 0.234 RESID 53 (N): N 118.991 118.991 118.660 0.331 RESID 53 (N): HA 4.738 4.738 4.609 0.129 RESID 53 (N): C 172.785 172.785 175.844 -3.059 RESID 53 (N): CA 50.401 50.401 54.867 -4.466 RESID 53 (N): CB 36.162 36.162 38.761 -2.599 RESID 53 (N): H 8.219 8.219 8.741 -0.522 RESID 54 (T): N 115.734 115.734 111.929 3.805 RESID 54 (T): HA 4.196 4.196 4.380 -0.184 RESID 54 (T): C 171.744 171.744 174.160 -2.416 RESID 54 (T): CA 59.678 59.678 62.304 -2.626 RESID 54 (T): CB 66.891 66.891 70.014 -3.123 RESID 54 (T): H 8.059 8.059 7.972 0.087 RESID 55 (K): N 123.495 123.495 126.688 -3.193 RESID 55 (K): HA 4.220 4.220 4.425 -0.205 RESID 55 (K): C 173.959 173.959 176.651 -2.692 RESID 55 (K): CA 54.253 54.253 56.431 -2.179 RESID 55 (K): CB 29.875 29.875 32.925 -3.050 RESID 55 (K): H 8.303 8.303 8.495 -0.192 RESID 56 (M): N 121.473 121.473 117.513 3.960 RESID 56 (M): C 173.045 173.045 173.870 -0.825 RESID 56 (M): CA 53.129 53.129 55.777 -2.648 RESID 56 (M): CB 30.153 30.153 32.795 -2.642 RESID 56 (M): H 8.209 8.209 8.168 0.041 RESID 57 (S): N 116.897 116.897 118.897 -2.000 RESID 57 (S): HA 4.413 4.413 4.624 -0.211 RESID 57 (S): CA 55.464 55.464 58.075 -2.611 RESID 57 (S): CB 60.698 60.698 63.808 -3.110 RESID 57 (S): H 7.974 7.974 8.373 -0.399 RESID 58 (I): N 122.373 122.373 126.167 -3.794 RESID 58 (I): C 176.409 176.409 174.230 2.179 RESID 58 (I): CA 61.181 61.181 61.812 -0.631 RESID 58 (I): CB 35.970 35.970 39.925 -3.955 RESID 58 (I): H 8.055 8.055 8.138 -0.083 RESID 60 (L): N 121.281 121.281 115.347 5.934 RESID 60 (L): C 176.151 176.151 176.191 -0.040 RESID 60 (L): CA 55.646 55.646 55.714 -0.068 RESID 60 (L): CB 39.370 39.370 41.743 -2.373 RESID 60 (L): H 8.104 8.104 8.032 0.072 RESID 64 (R): N 121.168 121.168 122.391 -1.223 RESID 64 (R): HA 4.241 4.241 4.021 0.220 RESID 64 (R): CA 53.227 53.227 59.998 -6.771 RESID 64 (R): CB 29.555 29.555 29.972 -0.417 RESID 64 (R): H 8.194 8.194 8.729 -0.535 RESID 65 (V): N 119.295 119.295 119.510 -0.215 RESID 65 (V): HA 3.877 3.877 3.868 0.009 RESID 65 (V): C 174.347 174.347 177.483 -3.136 RESID 65 (V): CA 62.015 62.015 65.545 -3.530 RESID 65 (V): CB 29.362 29.362 31.216 -1.855 RESID 65 (V): H 7.979 7.979 7.997 -0.018 RESID 66 (A): N 124.247 124.247 122.340 1.907 RESID 66 (A): HA 4.220 4.220 4.027 0.193 RESID 66 (A): C 177.256 177.256 179.375 -2.119 RESID 66 (A): CA 50.825 50.825 55.448 -4.623 RESID 66 (A): CB 15.762 15.762 17.972 -2.210 RESID 66 (A): H 8.008 8.008 8.329 -0.321 RESID 68 (Q): N 117.231 117.231 118.262 -1.031 RESID 68 (Q): HA 4.123 4.123 4.096 0.027 RESID 68 (Q): CA 54.888 54.888 58.833 -3.945 RESID 68 (Q): CB 29.811 29.811 28.526 1.285 RESID 68 (Q): H 8.135 8.135 7.583 0.552 RESID 69 (G): N 107.387 107.387 108.514 -1.127 RESID 69 (G): C 172.710 172.710 176.065 -3.355 RESID 69 (G): CA 43.454 43.454 47.061 -3.607 RESID 69 (G): H 8.173 8.173 8.417 -0.244 RESID 70 (F): N 121.437 121.437 122.916 -1.479 RESID 70 (F): HA 3.834 3.834 4.183 -0.349 RESID 70 (F): C 173.909 173.909 177.482 -3.573 RESID 70 (F): CA 57.222 57.222 61.825 -4.603 RESID 70 (F): CB 36.483 36.483 39.377 -2.893 RESID 70 (F): H 7.987 7.987 8.239 -0.252 RESID 71 (V): N 120.458 120.458 119.181 1.277 RESID 71 (V): HA 3.748 3.748 3.549 0.199 RESID 71 (V): C 173.909 173.909 177.858 -3.949 RESID 71 (V): CA 62.225 62.225 67.197 -4.971 RESID 71 (V): CB 29.298 29.298 31.807 -2.509 RESID 71 (V): H 7.871 7.871 8.248 -0.377 RESID 72 (V): N 121.160 121.160 119.423 1.737 RESID 72 (V): HA 3.941 3.941 3.597 0.344 RESID 72 (V): C 175.295 175.295 178.369 -3.074 RESID 72 (V): CA 62.507 62.507 66.732 -4.225 RESID 72 (V): CB 29.490 29.490 30.981 -1.491 RESID 72 (V): H 8.081 8.081 8.432 -0.351 RESID 73 (G): N 108.146 108.146 107.112 1.034 RESID 73 (G): C 173.512 173.512 175.415 -1.903 RESID 73 (G): CA 44.374 44.374 47.097 -2.723 RESID 73 (G): H 8.283 8.283 8.153 0.130 RESID 74 (A): N 121.955 121.955 124.673 -2.718 RESID 74 (A): C 176.781 176.781 179.503 -2.722 RESID 74 (A): CA 55.282 55.282 55.021 0.261 RESID 74 (A): CB 14.919 14.919 18.229 -3.310 RESID 74 (A): H 8.117 8.117 7.928 0.189 RESID 75 (M): N 117.534 117.534 117.567 -0.033 RESID 75 (M): HA 4.270 4.270 4.123 0.147 RESID 75 (M): CA 54.979 54.979 59.086 -4.107 RESID 75 (M): CB 25.641 25.641 32.631 -6.990 RESID 75 (M): H 8.167 8.167 8.758 -0.591 RESID 76 (T): N 115.495 115.495 117.791 -2.296 RESID 76 (T): C 173.959 173.959 176.368 -2.409 RESID 76 (T): CA 62.073 62.073 67.767 -5.694 RESID 76 (T): CB 66.155 66.155 68.788 -2.633 RESID 76 (T): H 7.870 7.870 8.091 -0.221 RESID 77 (V): N 120.223 120.223 119.217 1.006 RESID 77 (V): HA 3.752 3.752 3.710 0.042 RESID 77 (V): C 175.956 175.956 177.745 -1.789 RESID 77 (V): CA 61.921 61.921 66.563 -4.642 RESID 77 (V): CB 29.234 29.234 31.267 -2.033 RESID 77 (V): H 8.030 8.030 8.081 -0.051 RESID 78 (G): N 110.572 110.572 107.910 2.662 RESID 78 (G): C 172.247 172.247 175.879 -3.632 RESID 78 (G): CA 44.117 44.117 47.329 -3.212 RESID 78 (G): H 8.236 8.236 8.247 -0.011 RESID 80 (G): N 108.176 108.176 106.739 1.437 RESID 80 (G): C 172.088 172.088 175.581 -3.493 RESID 80 (G): CA 44.152 44.152 46.869 -2.717 RESID 80 (G): H 8.333 8.333 8.290 0.043 RESID 81 (Y): N 121.820 121.820 120.855 0.965 RESID 81 (Y): HA 4.368 4.368 4.775 -0.407 RESID 81 (Y): C 174.645 174.645 175.264 -0.619 RESID 81 (Y): CA 57.920 57.920 58.437 -0.517 RESID 81 (Y): CB 35.521 35.521 40.033 -4.512 RESID 81 (Y): H 8.430 8.430 7.942 0.488 RESID 82 (S): N 115.592 115.592 115.719 -0.127 RESID 82 (S): HA 4.048 4.048 4.173 -0.125 RESID 82 (S): CA 58.647 58.647 59.597 -0.950 RESID 82 (S): CB 59.258 59.258 61.923 -2.666 RESID 82 (S): H 8.238 8.238 7.790 0.448 RESID 83 (M): N 120.864 120.864 124.537 -3.673 RESID 83 (M): C 174.629 174.629 176.772 -2.143 RESID 83 (M): CA 53.069 53.069 56.597 -3.528 RESID 83 (M): CB 29.747 29.747 33.531 -3.784 RESID 83 (M): H 8.165 8.165 8.060 0.105 RESID 84 (Y): N 120.529 120.529 119.792 0.737 RESID 84 (Y): CA 57.837 57.837 59.327 -1.490 RESID 84 (Y): CB 35.777 35.777 37.629 -1.852 RESID 84 (Y): H 8.073 8.073 8.712 -0.639 RESID 85 (R): N 118.716 118.716 121.426 -2.710 RESID 85 (R): C 175.108 175.108 174.466 0.642 RESID 85 (R): CA 55.130 55.130 55.403 -0.273 RESID 85 (R): CB 27.373 27.373 32.489 -5.116 RESID 85 (R): H 8.040 8.040 7.979 0.061 RESID 86 (E): N 117.656 117.656 124.286 -6.630 RESID 86 (E): HA 3.909 3.909 4.225 -0.316 RESID 86 (E): C 174.727 174.727 174.938 -0.211 RESID 86 (E): CA 54.585 54.585 57.218 -2.633 RESID 86 (E): CB 26.283 26.283 29.418 -3.135 RESID 86 (E): H 7.879 7.879 8.609 -0.730 RESID 87 (F): N 116.747 116.747 127.871 -11.124 RESID 87 (F): HA 4.391 4.391 4.682 -0.291 RESID 87 (F): C 173.328 173.328 173.135 0.193 RESID 87 (F): CA 56.677 56.677 56.991 -0.314 RESID 87 (F): CB 36.740 36.740 41.251 -4.511 RESID 87 (F): H 7.783 7.783 7.933 -0.150 RESID 88 (W): N 118.843 118.843 126.353 -7.510 RESID 88 (W): CA 55.279 55.279 53.767 1.512 RESID 88 (W): CB 27.215 27.215 30.205 -2.990 RESID 88 (W): H 7.658 7.658 8.403 -0.745 RESID 89 (A): N 123.538 123.538 124.576 -1.038 RESID 89 (A): HA 4.220 4.220 4.004 0.216 RESID 89 (A): C 174.175 174.175 176.276 -2.101 RESID 89 (A): CA 49.442 49.442 53.249 -3.807 RESID 89 (A): CB 16.211 16.211 18.532 -2.321 RESID 89 (A): H 7.504 7.504 8.175 -0.671 RESID 90 (K): N 122.026 122.026 123.992 -1.966 RESID 90 (K): HA 4.456 4.456 4.211 0.245 RESID 90 (K): C 171.953 171.953 174.472 -2.519 RESID 90 (K): CA 51.189 51.189 54.117 -2.928 RESID 90 (K): CB 29.426 29.426 33.503 -4.077 RESID 90 (K): H 7.772 7.772 8.092 -0.320 RESID 92 (K): N 124.096 124.096 122.675 1.421 RESID 92 (K): HA 4.348 4.348 4.548 -0.200 RESID 92 (K): C 171.437 171.437 174.471 -3.034 RESID 92 (K): CA 51.110 51.110 54.011 -2.901 RESID 92 (K): CB 29.362 29.362 33.487 -4.125 RESID 92 (K): H 8.274 8.274 8.325 -0.051 N HA C CA CB H RESID 4 (D): 4.490 0.382 -2.877 -5.205 -0.919 -0.260 RESID 5 (T): -1.601 -0.099 -3.381 -3.774 -3.286 -0.475 RESID 6 (G): 2.488 ----- -1.800 -2.375 ----- 0.235 RESID 7 (V): -3.452 -0.346 -1.617 -2.054 -2.444 -0.003 RESID 8 (S): -3.769 -0.561 -2.629 -2.399 -2.927 -0.227 RESID 9 (L): -2.735 -0.275 3.137 -1.820 ----- -0.080 RESID 11 (S): -4.868 0.196 -2.741 -2.209 -2.167 -0.383 RESID 13 (E): -3.468 ----- 0.777 -0.546 -6.592 0.120 RESID 17 (G): -3.311 ----- -3.629 -3.265 ----- -0.304 RESID 18 (S): 0.086 0.095 -6.090 -3.091 -2.512 -0.085 RESID 20 (L): 3.601 ----- -2.013 -2.414 -3.226 0.086 RESID 21 (I): 2.850 ----- -1.355 -0.339 -3.711 0.559 RESID 22 (R): -1.518 -0.214 0.464 -0.983 -2.861 0.126 RESID 24 (A): 1.339 ----- -4.022 -4.875 -3.975 -0.925 RESID 29 (F): 8.222 -0.287 -2.996 -2.095 -1.993 0.005 RESID 30 (V): -4.544 ----- -2.344 ----- -2.348 0.022 RESID 32 (V): -1.678 ----- -3.599 -5.075 -1.883 0.087 RESID 33 (G): 2.743 ----- -4.935 -4.374 ----- -0.449 RESID 34 (I): -3.010 ----- -5.938 ----- -1.797 0.042 RESID 35 (A): 3.178 -0.341 -2.010 -4.055 -2.683 0.167 RESID 36 (G): -0.596 ----- -2.587 -3.429 ----- 0.131 RESID 37 (F): -1.422 ----- -2.589 -2.985 -2.871 -0.280 RESID 38 (A): 0.048 0.056 -2.689 -2.587 -2.666 0.227 RESID 39 (A): -2.303 0.097 ----- -3.219 -3.464 -0.393 RESID 40 (I): 0.508 ----- -2.671 -4.035 -2.302 -0.710 RESID 41 (V): 2.280 0.138 -2.814 -3.087 -1.633 -0.136 RESID 42 (A): -1.097 -0.020 -1.972 -2.949 -2.669 0.442 RESID 43 (Y): 0.282 0.342 ----- -3.787 ----- -0.750 RESID 44 (G): 0.344 ----- -3.466 -2.683 ----- -0.319 RESID 45 (L): -1.438 0.096 -2.794 -3.524 -2.500 0.272 RESID 46 (Y): 2.240 ----- ----- -3.176 -3.426 -0.213 RESID 47 (K): 2.560 ----- -2.086 -4.680 -3.289 -0.369 RESID 48 (L): 1.060 ----- 0.146 -2.314 -2.884 -0.154 RESID 49 (K): 1.924 -0.148 -0.866 -1.321 -3.484 0.251 RESID 50 (S): -3.700 0.036 -2.938 -2.850 -3.077 -0.916 RESID 51 (R): -2.050 0.138 -1.613 -3.709 -2.305 -0.572 RESID 52 (G): -3.196 ----- -2.286 -1.663 ----- 0.234 RESID 53 (N): 0.331 0.129 -3.059 -4.466 -2.599 -0.522 RESID 54 (T): 3.805 -0.184 -2.416 -2.626 -3.123 0.087 RESID 55 (K): -3.193 -0.205 -2.692 -2.179 -3.050 -0.192 RESID 56 (M): 3.960 ----- -0.825 -2.648 -2.642 0.041 RESID 57 (S): -2.000 -0.211 ----- -2.611 -3.110 -0.399 RESID 58 (I): -3.794 ----- 2.179 -0.631 -3.955 -0.083 RESID 60 (L): 5.934 ----- -0.040 -0.068 -2.373 0.072 RESID 64 (R): -1.223 0.220 ----- -6.771 -0.417 -0.535 RESID 65 (V): -0.215 0.009 -3.136 -3.530 -1.855 -0.018 RESID 66 (A): 1.907 0.193 -2.119 -4.623 -2.210 -0.321 RESID 68 (Q): -1.031 0.027 ----- -3.945 1.285 0.552 RESID 69 (G): -1.127 ----- -3.355 -3.607 ----- -0.244 RESID 70 (F): -1.479 -0.349 -3.573 -4.603 -2.893 -0.252 RESID 71 (V): 1.277 0.199 -3.949 -4.971 -2.509 -0.377 RESID 72 (V): 1.737 0.344 -3.074 -4.225 -1.491 -0.351 RESID 73 (G): 1.034 ----- -1.903 -2.723 ----- 0.130 RESID 74 (A): -2.718 ----- -2.722 0.261 -3.310 0.189 RESID 75 (M): -0.033 0.147 ----- -4.107 -6.990 -0.591 RESID 76 (T): -2.296 ----- -2.409 -5.694 -2.633 -0.221 RESID 77 (V): 1.006 0.042 -1.789 -4.642 -2.033 -0.051 RESID 78 (G): 2.662 ----- -3.632 -3.212 ----- -0.011 RESID 80 (G): 1.437 ----- -3.493 -2.717 ----- 0.043 RESID 81 (Y): 0.965 -0.407 -0.619 -0.517 -4.512 0.488 RESID 82 (S): -0.127 -0.125 ----- -0.950 -2.666 0.448 RESID 83 (M): -3.673 ----- -2.143 -3.528 -3.784 0.105 RESID 84 (Y): 0.737 ----- ----- -1.490 -1.852 -0.639 RESID 85 (R): -2.710 ----- 0.642 -0.273 -5.116 0.061 RESID 86 (E): -6.630 -0.316 -0.211 -2.633 -3.135 -0.730 RESID 87 (F): -11.124 -0.291 0.193 -0.314 -4.511 -0.150 RESID 88 (W): -7.510 ----- ----- 1.512 -2.990 -0.745 RESID 89 (A): -1.038 0.216 -2.101 -3.807 -2.321 -0.671 RESID 90 (K): -1.966 0.245 -2.519 -2.928 -4.077 -0.320 RESID 92 (K): 1.421 -0.200 -3.034 -2.901 -4.125 -0.051 DATA CS_STAT_INFO N RMS: 3.138 ppm Count: 71 Average Difference: 0.498 +/- 3.120 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 53 Average Difference: -0.021 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 2.773 ppm Count: 61 Average Difference: 2.231 +/- 1.661 ppm DATA CS_STAT_INFO CA RMS: 3.272 ppm Count: 69 Average Difference: 2.886 +/- 1.553 ppm DATA CS_STAT_INFO CB RMS: 3.119 ppm Count: 59 Average Difference: 2.863 +/- 1.249 ppm DATA CS_STAT_INFO HN RMS: 0.374 ppm Count: 71 Average Difference: 0.146 +/- 0.346 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.537 113.537 114.078 -0.541 RESID 3 (T): C 171.570 171.570 174.464 -2.894 RESID 3 (T): CA 59.163 59.163 63.630 -4.467 RESID 3 (T): CB 66.955 66.955 69.170 -2.215 RESID 3 (T): H 7.939 7.939 8.445 -0.506 RESID 4 (D): N 123.654 123.654 120.863 2.791 RESID 4 (D): HA 4.638 4.638 4.835 -0.197 RESID 4 (D): C 173.571 173.571 176.068 -2.497 RESID 4 (D): CA 51.553 51.553 53.482 -1.929 RESID 4 (D): CB 38.343 38.343 41.738 -3.395 RESID 4 (D): H 8.398 8.398 7.852 0.546 RESID 5 (T): N 113.744 113.744 114.036 -0.292 RESID 5 (T): HA 4.287 4.287 4.295 -0.008 RESID 5 (T): C 172.510 172.510 175.465 -2.955 RESID 5 (T): CA 58.981 58.981 63.420 -4.439 RESID 5 (T): CB 66.609 66.609 69.451 -2.842 RESID 5 (T): H 7.989 7.989 8.289 -0.300 RESID 6 (G): N 111.570 111.570 109.793 1.777 RESID 6 (G): C 171.199 171.199 173.451 -2.252 RESID 6 (G): CA 42.276 42.276 44.936 -2.660 RESID 6 (G): H 8.257 8.257 8.148 0.109 RESID 7 (V): N 119.651 119.651 119.979 -0.328 RESID 7 (V): HA 3.950 3.950 4.360 -0.410 RESID 7 (V): C 172.797 172.797 174.184 -1.387 RESID 7 (V): CA 59.257 59.257 62.067 -2.810 RESID 7 (V): CB 30.196 30.196 33.192 -2.996 RESID 7 (V): H 7.812 7.812 7.939 -0.127 RESID 8 (S): N 120.560 120.560 123.837 -3.277 RESID 8 (S): HA 4.151 4.151 4.731 -0.580 RESID 8 (S): C 171.074 171.074 172.654 -1.580 RESID 8 (S): CA 55.087 55.087 58.728 -3.641 RESID 8 (S): CB 60.773 60.773 63.502 -2.729 RESID 8 (S): H 8.267 8.267 8.493 -0.226 RESID 9 (L): N 125.203 125.203 125.182 0.021 RESID 9 (L): HA 4.497 4.497 4.648 -0.151 RESID 9 (L): C 178.103 178.103 174.923 3.180 RESID 9 (L): CA 51.037 51.037 53.974 -2.938 RESID 9 (L): H 8.369 8.369 7.946 0.423 RESID 11 (S): N 116.191 116.191 117.469 -1.278 RESID 11 (S): HA 4.368 4.368 4.113 0.255 RESID 11 (S): C 171.547 171.547 174.507 -2.960 RESID 11 (S): CA 56.798 56.798 61.240 -4.442 RESID 11 (S): CB 61.173 61.173 63.580 -2.407 RESID 11 (S): H 8.137 8.137 8.570 -0.433 RESID 13 (E): N 119.076 119.076 120.294 -1.218 RESID 13 (E): C 175.685 175.685 175.809 -0.124 RESID 13 (E): CA 54.767 54.767 55.836 -1.069 RESID 13 (E): CB 24.848 24.848 31.591 -6.743 RESID 13 (E): H 8.175 8.175 8.256 -0.081 RESID 17 (G): N 107.976 107.976 109.796 -1.820 RESID 17 (G): C 172.237 172.237 175.758 -3.521 RESID 17 (G): CA 44.087 44.087 47.880 -3.793 RESID 17 (G): H 8.465 8.465 8.712 -0.247 RESID 18 (S): N 116.743 116.743 116.596 0.147 RESID 18 (S): HA 4.196 4.196 4.033 0.163 RESID 18 (S): C 170.614 170.614 176.660 -6.046 RESID 18 (S): CA 58.101 58.101 62.173 -4.072 RESID 18 (S): CB 60.283 60.283 62.867 -2.584 RESID 18 (S): H 8.171 8.171 8.328 -0.157 RESID 20 (L): N 120.650 120.650 118.238 2.412 RESID 20 (L): C 175.660 175.660 177.288 -1.628 RESID 20 (L): CA 54.767 54.767 56.614 -1.847 RESID 20 (L): CB 39.241 39.241 41.560 -2.319 RESID 20 (L): H 7.875 7.875 7.931 -0.056 RESID 21 (I): N 118.719 118.719 115.094 3.625 RESID 21 (I): C 174.739 174.739 176.214 -1.475 RESID 21 (I): CA 61.345 61.345 61.618 -0.273 RESID 21 (I): CB 34.751 34.751 38.529 -3.779 RESID 21 (I): H 7.918 7.918 7.366 0.552 RESID 22 (R): N 119.064 119.064 120.714 -1.650 RESID 22 (R): HA 3.952 3.952 4.104 -0.152 RESID 22 (R): C 176.041 176.041 175.699 0.342 RESID 22 (R): CA 56.525 56.525 57.201 -0.676 RESID 22 (R): CB 26.136 26.136 28.685 -2.549 RESID 22 (R): H 7.718 7.718 7.591 0.127 RESID 24 (A): N 124.725 124.725 122.968 1.757 RESID 24 (A): C 173.303 173.303 176.947 -3.644 RESID 24 (A): CA 47.884 47.884 51.056 -3.172 RESID 24 (A): CB 15.313 15.313 19.851 -4.538 RESID 24 (A): H 7.485 7.485 8.273 -0.788 RESID 29 (F): N 122.535 122.535 118.247 4.288 RESID 29 (F): HA 4.316 4.316 4.553 -0.237 RESID 29 (F): C 173.309 173.309 176.804 -3.495 RESID 29 (F): CA 56.646 56.646 58.796 -2.150 RESID 29 (F): CB 35.970 35.970 39.493 -3.523 RESID 29 (F): H 8.155 8.155 8.349 -0.194 RESID 30 (V): N 118.906 118.906 122.012 -3.106 RESID 30 (V): C 172.935 172.935 175.145 -2.210 RESID 30 (V): CB 26.970 26.970 29.905 -2.935 RESID 30 (V): H 7.676 7.676 8.279 -0.603 RESID 32 (V): N 118.717 118.717 120.181 -1.464 RESID 32 (V): C 174.458 174.458 177.377 -2.919 RESID 32 (V): CA 60.527 60.527 66.498 -5.971 RESID 32 (V): CB 29.298 29.298 31.215 -1.917 RESID 32 (V): H 7.651 7.651 7.285 0.366 RESID 33 (G): N 110.345 110.345 106.863 3.482 RESID 33 (G): C 172.161 172.161 176.529 -4.368 RESID 33 (G): CA 42.882 42.882 46.812 -3.930 RESID 33 (G): H 8.280 8.280 7.857 0.423 RESID 34 (I): N 120.401 120.401 122.932 -2.531 RESID 34 (I): C 172.023 172.023 177.628 -5.605 RESID 34 (I): CB 35.007 35.007 37.864 -2.857 RESID 34 (I): H 8.186 8.186 8.090 0.096 RESID 35 (A): N 124.525 124.525 121.074 3.451 RESID 35 (A): HA 3.791 3.791 4.090 -0.299 RESID 35 (A): C 177.792 177.792 179.559 -1.767 RESID 35 (A): CA 51.553 51.553 55.569 -4.016 RESID 35 (A): CB 15.441 15.441 17.829 -2.388 RESID 35 (A): H 8.303 8.303 7.981 0.322 RESID 36 (G): N 107.031 107.031 107.681 -0.650 RESID 36 (G): C 173.045 173.045 176.005 -2.960 RESID 36 (G): CA 43.657 43.657 47.163 -3.506 RESID 36 (G): H 8.216 8.216 7.962 0.254 RESID 37 (F): N 122.323 122.323 123.145 -0.822 RESID 37 (F): C 174.383 174.383 176.921 -2.538 RESID 37 (F): CA 58.192 58.192 61.185 -2.993 RESID 37 (F): CB 36.162 36.162 39.114 -2.952 RESID 37 (F): H 8.136 8.136 8.079 0.057 RESID 38 (A): N 121.349 121.349 121.831 -0.482 RESID 38 (A): HA 3.855 3.855 3.885 -0.030 RESID 38 (A): C 176.706 176.706 179.381 -2.675 RESID 38 (A): CA 52.614 52.614 55.388 -2.774 RESID 38 (A): CB 15.249 15.249 17.841 -2.592 RESID 38 (A): H 8.548 8.548 8.315 0.233 RESID 39 (A): N 119.651 119.651 121.823 -2.172 RESID 39 (A): HA 4.123 4.123 3.833 0.290 RESID 39 (A): CA 51.826 51.826 55.042 -3.216 RESID 39 (A): CB 14.864 14.864 18.172 -3.308 RESID 39 (A): H 7.817 7.817 8.352 -0.535 RESID 40 (I): N 120.010 120.010 119.389 0.621 RESID 40 (I): C 175.282 175.282 178.295 -3.013 RESID 40 (I): CA 61.558 61.558 64.408 -2.850 RESID 40 (I): CB 35.264 35.264 36.688 -1.424 RESID 40 (I): H 7.678 7.678 8.359 -0.681 RESID 41 (V): N 121.134 121.134 119.942 1.192 RESID 41 (V): HA 3.469 3.469 3.554 -0.085 RESID 41 (V): C 174.825 174.825 178.464 -3.639 RESID 41 (V): CA 63.741 63.741 66.524 -2.783 RESID 41 (V): CB 29.490 29.490 30.544 -1.054 RESID 41 (V): H 7.930 7.930 8.276 -0.346 RESID 42 (A): N 121.239 121.239 123.084 -1.845 RESID 42 (A): HA 3.949 3.949 3.939 0.010 RESID 42 (A): C 177.342 177.342 179.375 -2.033 RESID 42 (A): CA 52.371 52.371 55.321 -2.950 RESID 42 (A): CB 15.185 15.185 17.758 -2.572 RESID 42 (A): H 8.255 8.255 8.104 0.151 RESID 43 (Y): N 119.612 119.612 118.961 0.651 RESID 43 (Y): HA 4.303 4.303 3.942 0.361 RESID 43 (Y): CA 58.253 58.253 60.675 -2.422 RESID 43 (Y): H 8.054 8.054 8.540 -0.486 RESID 44 (G): N 107.490 107.490 107.051 0.439 RESID 44 (G): C 172.495 172.495 175.982 -3.487 RESID 44 (G): CA 44.669 44.669 47.299 -2.630 RESID 44 (G): H 8.580 8.580 8.598 -0.018 RESID 45 (L): N 121.710 121.710 123.408 -1.698 RESID 45 (L): HA 3.995 3.995 3.942 0.053 RESID 45 (L): C 176.065 176.065 178.867 -2.802 RESID 45 (L): CA 54.948 54.948 58.512 -3.564 RESID 45 (L): CB 39.306 39.306 42.209 -2.904 RESID 45 (L): H 8.597 8.597 8.270 0.327 RESID 46 (Y): N 120.296 120.296 117.673 2.623 RESID 46 (Y): CA 57.910 57.910 60.888 -2.978 RESID 46 (Y): CB 35.136 35.136 38.141 -3.005 RESID 46 (Y): H 8.083 8.083 8.436 -0.353 RESID 47 (K): N 120.538 120.538 118.218 2.320 RESID 47 (K): C 176.556 176.556 178.569 -2.013 RESID 47 (K): CA 54.554 54.554 59.291 -4.737 RESID 47 (K): CB 29.362 29.362 32.877 -3.515 RESID 47 (K): H 8.118 8.118 8.283 -0.165 RESID 48 (L): N 120.392 120.392 119.071 1.321 RESID 48 (L): C 176.151 176.151 178.113 -1.962 RESID 48 (L): CA 55.279 55.279 57.773 -2.494 RESID 48 (L): CB 39.241 39.241 42.336 -3.095 RESID 48 (L): H 8.090 8.090 8.440 -0.350 RESID 49 (K): N 118.795 118.795 119.326 -0.531 RESID 49 (K): HA 3.995 3.995 4.095 -0.100 RESID 49 (K): C 175.464 175.464 176.003 -0.539 RESID 49 (K): CA 55.434 55.434 57.653 -2.219 RESID 49 (K): CB 29.490 29.490 32.842 -3.352 RESID 49 (K): H 8.016 8.016 7.672 0.344 RESID 50 (S): N 114.169 114.169 120.726 -6.557 RESID 50 (S): HA 4.262 4.262 4.539 -0.277 RESID 50 (S): C 172.273 172.273 173.970 -1.697 RESID 50 (S): CA 56.555 56.555 57.979 -1.424 RESID 50 (S): CB 60.540 60.540 63.039 -2.499 RESID 50 (S): H 7.709 7.709 8.800 -1.091 RESID 51 (R): N 121.428 121.428 124.776 -3.348 RESID 51 (R): HA 4.270 4.270 4.460 -0.190 RESID 51 (R): C 174.261 174.261 175.057 -0.796 RESID 51 (R): CA 53.493 53.493 56.309 -2.816 RESID 51 (R): CB 27.566 27.566 30.855 -3.288 RESID 51 (R): H 7.574 7.574 8.684 -1.110 RESID 52 (G): N 108.289 108.289 110.679 -2.390 RESID 52 (G): C 171.069 171.069 172.836 -1.767 RESID 52 (G): CA 42.594 42.594 44.483 -1.889 RESID 52 (G): H 8.082 8.082 8.121 -0.039 RESID 53 (N): N 118.991 118.991 120.910 -1.919 RESID 53 (N): HA 4.738 4.738 4.689 0.049 RESID 53 (N): C 172.785 172.785 174.891 -2.106 RESID 53 (N): CA 50.401 50.401 53.743 -3.342 RESID 53 (N): CB 36.162 36.162 38.638 -2.476 RESID 53 (N): H 8.219 8.219 8.390 -0.171 RESID 54 (T): N 115.734 115.734 117.772 -2.038 RESID 54 (T): HA 4.196 4.196 4.434 -0.238 RESID 54 (T): C 171.744 171.744 174.407 -2.663 RESID 54 (T): CA 59.678 59.678 61.561 -1.883 RESID 54 (T): CB 66.891 66.891 70.175 -3.284 RESID 54 (T): H 8.059 8.059 8.242 -0.183 RESID 55 (K): N 123.495 123.495 127.349 -3.854 RESID 55 (K): HA 4.220 4.220 4.362 -0.142 RESID 55 (K): C 173.959 173.959 174.725 -0.766 RESID 55 (K): CA 54.253 54.253 56.929 -2.676 RESID 55 (K): CB 29.875 29.875 33.213 -3.338 RESID 55 (K): H 8.303 8.303 8.533 -0.230 RESID 56 (M): N 121.473 121.473 123.436 -1.963 RESID 56 (M): C 173.045 173.045 175.013 -1.968 RESID 56 (M): CA 53.129 53.129 55.450 -2.321 RESID 56 (M): CB 30.153 30.153 32.727 -2.574 RESID 56 (M): H 8.209 8.209 8.464 -0.255 RESID 57 (S): N 116.897 116.897 118.600 -1.703 RESID 57 (S): HA 4.413 4.413 4.341 0.072 RESID 57 (S): CA 55.464 55.464 59.842 -4.378 RESID 57 (S): CB 60.698 60.698 63.783 -3.085 RESID 57 (S): H 7.974 7.974 8.495 -0.521 RESID 58 (I): N 122.373 122.373 123.071 -0.698 RESID 58 (I): C 176.409 176.409 174.337 2.072 RESID 58 (I): CA 61.181 61.181 61.528 -0.347 RESID 58 (I): CB 35.970 35.970 37.156 -1.186 RESID 58 (I): H 8.055 8.055 7.918 0.137 RESID 60 (L): N 121.281 121.281 127.338 -6.057 RESID 60 (L): C 176.151 176.151 175.856 0.295 RESID 60 (L): CA 55.646 55.646 55.097 0.549 RESID 60 (L): CB 39.370 39.370 42.995 -3.625 RESID 60 (L): H 8.104 8.104 8.198 -0.094 RESID 64 (R): N 121.168 121.168 117.029 4.139 RESID 64 (R): HA 4.241 4.241 3.868 0.373 RESID 64 (R): CA 53.227 53.227 58.725 -5.498 RESID 64 (R): CB 29.555 29.555 28.749 0.806 RESID 64 (R): H 8.194 8.194 8.479 -0.285 RESID 65 (V): N 119.295 119.295 120.821 -1.526 RESID 65 (V): HA 3.877 3.877 3.681 0.196 RESID 65 (V): C 174.347 174.347 177.265 -2.918 RESID 65 (V): CA 62.015 62.015 66.196 -4.181 RESID 65 (V): CB 29.362 29.362 31.333 -1.971 RESID 65 (V): H 7.979 7.979 7.935 0.044 RESID 66 (A): N 124.247 124.247 121.942 2.305 RESID 66 (A): HA 4.220 4.220 4.059 0.161 RESID 66 (A): C 177.256 177.256 179.625 -2.369 RESID 66 (A): CA 50.825 50.825 55.329 -4.504 RESID 66 (A): CB 15.762 15.762 17.820 -2.058 RESID 66 (A): H 8.008 8.008 8.316 -0.308 RESID 68 (Q): N 117.231 117.231 118.511 -1.280 RESID 68 (Q): HA 4.123 4.123 4.113 0.010 RESID 68 (Q): CA 54.888 54.888 58.700 -3.812 RESID 68 (Q): CB 29.811 29.811 28.539 1.272 RESID 68 (Q): H 8.135 8.135 7.690 0.445 RESID 69 (G): N 107.387 107.387 108.334 -0.947 RESID 69 (G): C 172.710 172.710 176.010 -3.300 RESID 69 (G): CA 43.454 43.454 47.119 -3.665 RESID 69 (G): H 8.173 8.173 8.310 -0.137 RESID 70 (F): N 121.437 121.437 123.302 -1.865 RESID 70 (F): HA 3.834 3.834 4.284 -0.450 RESID 70 (F): C 173.909 173.909 177.651 -3.742 RESID 70 (F): CA 57.222 57.222 60.428 -3.206 RESID 70 (F): CB 36.483 36.483 39.202 -2.719 RESID 70 (F): H 7.987 7.987 8.344 -0.357 RESID 71 (V): N 120.458 120.458 118.689 1.769 RESID 71 (V): HA 3.748 3.748 3.679 0.069 RESID 71 (V): C 173.909 173.909 177.929 -4.020 RESID 71 (V): CA 62.225 62.225 67.048 -4.823 RESID 71 (V): CB 29.298 29.298 31.175 -1.877 RESID 71 (V): H 7.871 7.871 8.315 -0.444 RESID 72 (V): N 121.160 121.160 120.909 0.251 RESID 72 (V): HA 3.941 3.941 3.606 0.335 RESID 72 (V): C 175.295 175.295 177.697 -2.402 RESID 72 (V): CA 62.507 62.507 67.516 -5.009 RESID 72 (V): CB 29.490 29.490 31.473 -1.983 RESID 72 (V): H 8.081 8.081 8.157 -0.076 RESID 73 (G): N 108.146 108.146 106.676 1.470 RESID 73 (G): C 173.512 173.512 175.567 -2.055 RESID 73 (G): CA 44.374 44.374 47.547 -3.173 RESID 73 (G): H 8.283 8.283 8.344 -0.061 RESID 74 (A): N 121.955 121.955 125.060 -3.105 RESID 74 (A): C 176.781 176.781 179.472 -2.691 RESID 74 (A): CA 55.282 55.282 55.017 0.265 RESID 74 (A): CB 14.919 14.919 18.420 -3.501 RESID 74 (A): H 8.117 8.117 8.166 -0.049 RESID 75 (M): N 117.534 117.534 118.431 -0.897 RESID 75 (M): HA 4.270 4.270 4.000 0.270 RESID 75 (M): CA 54.979 54.979 58.970 -3.991 RESID 75 (M): CB 25.641 25.641 32.437 -6.796 RESID 75 (M): H 8.167 8.167 8.633 -0.466 RESID 76 (T): N 115.495 115.495 116.475 -0.980 RESID 76 (T): C 173.959 173.959 176.646 -2.687 RESID 76 (T): CA 62.073 62.073 67.216 -5.143 RESID 76 (T): CB 66.155 66.155 68.853 -2.698 RESID 76 (T): H 7.870 7.870 8.016 -0.146 RESID 77 (V): N 120.223 120.223 121.155 -0.932 RESID 77 (V): HA 3.752 3.752 3.616 0.136 RESID 77 (V): C 175.956 175.956 178.095 -2.139 RESID 77 (V): CA 61.921 61.921 67.368 -5.447 RESID 77 (V): CB 29.234 29.234 31.400 -2.166 RESID 77 (V): H 8.030 8.030 8.034 -0.004 RESID 78 (G): N 110.572 110.572 107.121 3.451 RESID 78 (G): C 172.247 172.247 175.897 -3.650 RESID 78 (G): CA 44.117 44.117 47.215 -3.098 RESID 78 (G): H 8.236 8.236 8.159 0.077 RESID 80 (G): N 108.176 108.176 106.713 1.463 RESID 80 (G): C 172.088 172.088 176.215 -4.127 RESID 80 (G): CA 44.152 44.152 47.018 -2.866 RESID 80 (G): H 8.333 8.333 8.310 0.023 RESID 81 (Y): N 121.820 121.820 121.261 0.559 RESID 81 (Y): HA 4.368 4.368 4.357 0.011 RESID 81 (Y): C 174.645 174.645 177.169 -2.524 RESID 81 (Y): CA 57.920 57.920 59.832 -1.912 RESID 81 (Y): CB 35.521 35.521 38.534 -3.013 RESID 81 (Y): H 8.430 8.430 8.200 0.230 RESID 82 (S): N 115.592 115.592 115.159 0.433 RESID 82 (S): HA 4.048 4.048 4.196 -0.148 RESID 82 (S): CA 58.647 58.647 60.888 -2.241 RESID 82 (S): CB 59.258 59.258 63.356 -4.098 RESID 82 (S): H 8.238 8.238 7.786 0.452 RESID 83 (M): N 120.864 120.864 118.645 2.219 RESID 83 (M): C 174.629 174.629 174.350 0.279 RESID 83 (M): CA 53.069 53.069 54.581 -1.512 RESID 83 (M): CB 29.747 29.747 34.815 -5.068 RESID 83 (M): H 8.165 8.165 7.295 0.870 RESID 84 (Y): N 120.529 120.529 122.553 -2.024 RESID 84 (Y): CA 57.837 57.837 58.540 -0.703 RESID 84 (Y): CB 35.777 35.777 38.704 -2.927 RESID 84 (Y): H 8.073 8.073 8.207 -0.134 RESID 85 (R): N 118.716 118.716 122.701 -3.985 RESID 85 (R): C 175.108 175.108 175.305 -0.197 RESID 85 (R): CA 55.130 55.130 55.257 -0.127 RESID 85 (R): CB 27.373 27.373 32.839 -5.466 RESID 85 (R): H 8.040 8.040 8.764 -0.724 RESID 86 (E): N 117.656 117.656 120.932 -3.276 RESID 86 (E): HA 3.909 3.909 4.105 -0.196 RESID 86 (E): C 174.727 174.727 175.408 -0.681 RESID 86 (E): CA 54.585 54.585 56.883 -2.298 RESID 86 (E): CB 26.283 26.283 28.069 -1.786 RESID 86 (E): H 7.879 7.879 8.686 -0.807 RESID 87 (F): N 116.747 116.747 120.630 -3.883 RESID 87 (F): HA 4.391 4.391 4.699 -0.308 RESID 87 (F): C 173.328 173.328 175.147 -1.819 RESID 87 (F): CA 56.677 56.677 59.128 -2.451 RESID 87 (F): CB 36.740 36.740 41.078 -4.338 RESID 87 (F): H 7.783 7.783 7.944 -0.161 RESID 88 (W): N 118.843 118.843 118.265 0.578 RESID 88 (W): CA 55.279 55.279 58.429 -3.151 RESID 88 (W): CB 27.215 27.215 28.810 -1.595 RESID 88 (W): H 7.658 7.658 7.915 -0.257 RESID 89 (A): N 123.538 123.538 124.642 -1.104 RESID 89 (A): HA 4.220 4.220 4.195 0.025 RESID 89 (A): C 174.175 174.175 177.427 -3.252 RESID 89 (A): CA 49.442 49.442 54.217 -4.775 RESID 89 (A): CB 16.211 16.211 18.986 -2.775 RESID 89 (A): H 7.504 7.504 8.245 -0.741 RESID 90 (K): N 122.026 122.026 119.776 2.250 RESID 90 (K): HA 4.456 4.456 4.675 -0.219 RESID 90 (K): C 171.953 171.953 174.415 -2.462 RESID 90 (K): CA 51.189 51.189 54.075 -2.886 RESID 90 (K): CB 29.426 29.426 33.136 -3.710 RESID 90 (K): H 7.772 7.772 8.138 -0.366 RESID 92 (K): N 124.096 124.096 120.431 3.665 RESID 92 (K): HA 4.348 4.348 4.837 -0.489 RESID 92 (K): C 171.437 171.437 175.784 -4.347 RESID 92 (K): CA 51.110 51.110 54.400 -3.290 RESID 92 (K): CB 29.362 29.362 32.553 -3.191 RESID 92 (K): H 8.274 8.274 8.543 -0.269 N HA C CA CB H RESID 4 (D): 2.791 -0.197 -2.497 -1.929 -3.395 0.546 RESID 5 (T): -0.292 -0.008 -2.955 -4.439 -2.842 -0.300 RESID 6 (G): 1.777 ----- -2.252 -2.660 ----- 0.109 RESID 7 (V): -0.328 -0.410 -1.387 -2.810 -2.996 -0.127 RESID 8 (S): -3.277 -0.580 -1.580 -3.641 -2.729 -0.226 RESID 9 (L): 0.021 -0.151 3.180 -2.938 ----- 0.423 RESID 11 (S): -1.278 0.255 -2.960 -4.442 -2.407 -0.433 RESID 13 (E): -1.218 ----- -0.124 -1.069 -6.743 -0.081 RESID 17 (G): -1.820 ----- -3.521 -3.793 ----- -0.247 RESID 18 (S): 0.147 0.163 -6.046 -4.072 -2.584 -0.157 RESID 20 (L): 2.412 ----- -1.628 -1.847 -2.319 -0.056 RESID 21 (I): 3.625 ----- -1.475 -0.273 -3.779 0.552 RESID 22 (R): -1.650 -0.152 0.342 -0.676 -2.549 0.127 RESID 24 (A): 1.757 ----- -3.644 -3.172 -4.538 -0.788 RESID 29 (F): 4.288 -0.237 -3.495 -2.150 -3.523 -0.194 RESID 30 (V): -3.106 ----- -2.210 ----- -2.935 -0.603 RESID 32 (V): -1.464 ----- -2.919 -5.971 -1.917 0.366 RESID 33 (G): 3.482 ----- -4.368 -3.930 ----- 0.423 RESID 34 (I): -2.531 ----- -5.605 ----- -2.857 0.096 RESID 35 (A): 3.451 -0.299 -1.767 -4.016 -2.388 0.322 RESID 36 (G): -0.650 ----- -2.960 -3.506 ----- 0.254 RESID 37 (F): -0.822 ----- -2.538 -2.993 -2.952 0.057 RESID 38 (A): -0.482 -0.030 -2.675 -2.774 -2.592 0.233 RESID 39 (A): -2.172 0.290 ----- -3.216 -3.308 -0.535 RESID 40 (I): 0.621 ----- -3.013 -2.850 -1.424 -0.681 RESID 41 (V): 1.192 -0.085 -3.639 -2.783 -1.054 -0.346 RESID 42 (A): -1.845 0.010 -2.033 -2.950 -2.572 0.151 RESID 43 (Y): 0.651 0.361 ----- -2.422 ----- -0.486 RESID 44 (G): 0.439 ----- -3.487 -2.630 ----- -0.018 RESID 45 (L): -1.698 0.053 -2.802 -3.564 -2.904 0.327 RESID 46 (Y): 2.623 ----- ----- -2.978 -3.005 -0.353 RESID 47 (K): 2.320 ----- -2.013 -4.737 -3.515 -0.165 RESID 48 (L): 1.321 ----- -1.962 -2.494 -3.095 -0.350 RESID 49 (K): -0.531 -0.100 -0.539 -2.219 -3.352 0.344 RESID 50 (S): -6.557 -0.277 -1.697 -1.424 -2.499 -1.091 RESID 51 (R): -3.348 -0.190 -0.796 -2.816 -3.288 -1.110 RESID 52 (G): -2.390 ----- -1.767 -1.889 ----- -0.039 RESID 53 (N): -1.919 0.049 -2.106 -3.342 -2.476 -0.171 RESID 54 (T): -2.038 -0.238 -2.663 -1.883 -3.284 -0.183 RESID 55 (K): -3.854 -0.142 -0.766 -2.676 -3.338 -0.230 RESID 56 (M): -1.963 ----- -1.968 -2.321 -2.574 -0.255 RESID 57 (S): -1.703 0.072 ----- -4.378 -3.085 -0.521 RESID 58 (I): -0.698 ----- 2.072 -0.347 -1.186 0.137 RESID 60 (L): -6.057 ----- 0.295 0.549 -3.625 -0.094 RESID 64 (R): 4.139 0.373 ----- -5.498 0.806 -0.285 RESID 65 (V): -1.526 0.196 -2.918 -4.181 -1.971 0.044 RESID 66 (A): 2.305 0.161 -2.369 -4.504 -2.058 -0.308 RESID 68 (Q): -1.280 0.010 ----- -3.812 1.272 0.445 RESID 69 (G): -0.947 ----- -3.300 -3.665 ----- -0.137 RESID 70 (F): -1.865 -0.450 -3.742 -3.206 -2.719 -0.357 RESID 71 (V): 1.769 0.069 -4.020 -4.823 -1.877 -0.444 RESID 72 (V): 0.251 0.335 -2.402 -5.009 -1.983 -0.076 RESID 73 (G): 1.470 ----- -2.055 -3.173 ----- -0.061 RESID 74 (A): -3.105 ----- -2.691 0.265 -3.501 -0.049 RESID 75 (M): -0.897 0.270 ----- -3.991 -6.796 -0.466 RESID 76 (T): -0.980 ----- -2.687 -5.143 -2.698 -0.146 RESID 77 (V): -0.932 0.136 -2.139 -5.447 -2.166 -0.004 RESID 78 (G): 3.451 ----- -3.650 -3.098 ----- 0.077 RESID 80 (G): 1.463 ----- -4.127 -2.866 ----- 0.023 RESID 81 (Y): 0.559 0.011 -2.524 -1.912 -3.013 0.230 RESID 82 (S): 0.433 -0.148 ----- -2.241 -4.098 0.452 RESID 83 (M): 2.219 ----- 0.279 -1.512 -5.068 0.870 RESID 84 (Y): -2.024 ----- ----- -0.703 -2.927 -0.134 RESID 85 (R): -3.985 ----- -0.197 -0.127 -5.466 -0.724 RESID 86 (E): -3.276 -0.196 -0.681 -2.298 -1.786 -0.807 RESID 87 (F): -3.883 -0.308 -1.819 -2.451 -4.338 -0.161 RESID 88 (W): 0.578 ----- ----- -3.151 -1.595 -0.257 RESID 89 (A): -1.104 0.025 -3.252 -4.775 -2.775 -0.741 RESID 90 (K): 2.250 -0.219 -2.462 -2.886 -3.710 -0.366 RESID 92 (K): 3.665 -0.489 -4.347 -3.290 -3.191 -0.269 DATA CS_STAT_INFO N RMS: 2.383 ppm Count: 71 Average Difference: 0.346 +/- 2.375 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 53 Average Difference: -0.005 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 2.754 ppm Count: 61 Average Difference: 2.262 +/- 1.584 ppm DATA CS_STAT_INFO CA RMS: 3.273 ppm Count: 69 Average Difference: 2.963 +/- 1.402 ppm DATA CS_STAT_INFO CB RMS: 3.159 ppm Count: 59 Average Difference: 2.873 +/- 1.324 ppm DATA CS_STAT_INFO HN RMS: 0.405 ppm Count: 71 Average Difference: 0.134 +/- 0.385 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.537 113.537 121.673 -8.136 RESID 3 (T): C 171.570 171.570 172.832 -1.262 RESID 3 (T): CA 59.163 59.163 61.979 -2.816 RESID 3 (T): CB 66.955 66.955 68.733 -1.778 RESID 3 (T): H 7.939 7.939 8.224 -0.285 RESID 4 (D): N 123.654 123.654 123.553 0.101 RESID 4 (D): HA 4.638 4.638 4.659 -0.021 RESID 4 (D): C 173.571 173.571 175.556 -1.985 RESID 4 (D): CA 51.553 51.553 53.798 -2.245 RESID 4 (D): CB 38.343 38.343 41.062 -2.720 RESID 4 (D): H 8.398 8.398 8.111 0.287 RESID 5 (T): N 113.744 113.744 115.087 -1.343 RESID 5 (T): HA 4.287 4.287 4.042 0.245 RESID 5 (T): C 172.510 172.510 174.497 -1.987 RESID 5 (T): CA 58.981 58.981 62.278 -3.297 RESID 5 (T): CB 66.609 66.609 68.977 -2.368 RESID 5 (T): H 7.989 7.989 8.309 -0.320 RESID 6 (G): N 111.570 111.570 107.583 3.987 RESID 6 (G): C 171.199 171.199 173.875 -2.676 RESID 6 (G): CA 42.276 42.276 44.429 -2.153 RESID 6 (G): H 8.257 8.257 7.836 0.421 RESID 7 (V): N 119.651 119.651 117.697 1.954 RESID 7 (V): HA 3.950 3.950 3.704 0.246 RESID 7 (V): C 172.797 172.797 175.190 -2.393 RESID 7 (V): CA 59.257 59.257 63.793 -4.536 RESID 7 (V): CB 30.196 30.196 31.474 -1.278 RESID 7 (V): H 7.812 7.812 8.335 -0.523 RESID 8 (S): N 120.560 120.560 114.451 6.109 RESID 8 (S): HA 4.151 4.151 4.732 -0.581 RESID 8 (S): C 171.074 171.074 172.905 -1.831 RESID 8 (S): CA 55.087 55.087 57.011 -1.923 RESID 8 (S): CB 60.773 60.773 64.874 -4.101 RESID 8 (S): H 8.267 8.267 8.046 0.221 RESID 9 (L): N 125.203 125.203 119.934 5.269 RESID 9 (L): HA 4.497 4.497 4.214 0.283 RESID 9 (L): C 178.103 178.103 174.867 3.236 RESID 9 (L): CA 51.037 51.037 54.955 -3.918 RESID 9 (L): H 8.369 8.369 8.614 -0.245 RESID 11 (S): N 116.191 116.191 116.573 -0.382 RESID 11 (S): HA 4.368 4.368 4.457 -0.089 RESID 11 (S): C 171.547 171.547 174.634 -3.087 RESID 11 (S): CA 56.798 56.798 58.374 -1.576 RESID 11 (S): CB 61.173 61.173 64.623 -3.450 RESID 11 (S): H 8.137 8.137 8.262 -0.125 RESID 13 (E): N 119.076 119.076 123.242 -4.166 RESID 13 (E): C 175.685 175.685 174.829 0.856 RESID 13 (E): CA 54.767 54.767 55.931 -1.164 RESID 13 (E): CB 24.848 24.848 30.786 -5.938 RESID 13 (E): H 8.175 8.175 8.484 -0.309 RESID 17 (G): N 107.976 107.976 110.544 -2.568 RESID 17 (G): C 172.237 172.237 176.093 -3.856 RESID 17 (G): CA 44.087 44.087 47.792 -3.705 RESID 17 (G): H 8.465 8.465 8.671 -0.206 RESID 18 (S): N 116.743 116.743 117.005 -0.262 RESID 18 (S): HA 4.196 4.196 4.000 0.196 RESID 18 (S): C 170.614 170.614 176.513 -5.899 RESID 18 (S): CA 58.101 58.101 61.456 -3.355 RESID 18 (S): CB 60.283 60.283 61.976 -1.693 RESID 18 (S): H 8.171 8.171 8.256 -0.085 RESID 20 (L): N 120.650 120.650 118.800 1.850 RESID 20 (L): C 175.660 175.660 177.932 -2.272 RESID 20 (L): CA 54.767 54.767 57.815 -3.047 RESID 20 (L): CB 39.241 39.241 42.312 -3.071 RESID 20 (L): H 7.875 7.875 7.926 -0.050 RESID 21 (I): N 118.719 118.719 117.199 1.520 RESID 21 (I): C 174.739 174.739 176.483 -1.744 RESID 21 (I): CA 61.345 61.345 62.529 -1.184 RESID 21 (I): CB 34.751 34.751 38.056 -3.305 RESID 21 (I): H 7.918 7.918 7.257 0.661 RESID 22 (R): N 119.064 119.064 121.823 -2.759 RESID 22 (R): HA 3.952 3.952 4.201 -0.249 RESID 22 (R): C 176.041 176.041 175.558 0.483 RESID 22 (R): CA 56.525 56.525 55.797 0.728 RESID 22 (R): CB 26.136 26.136 28.816 -2.680 RESID 22 (R): H 7.718 7.718 7.731 -0.013 RESID 24 (A): N 124.725 124.725 127.228 -2.503 RESID 24 (A): C 173.303 173.303 177.820 -4.517 RESID 24 (A): CA 47.884 47.884 52.575 -4.691 RESID 24 (A): CB 15.313 15.313 18.274 -2.961 RESID 24 (A): H 7.485 7.485 8.807 -1.322 RESID 29 (F): N 122.535 122.535 113.517 9.018 RESID 29 (F): HA 4.316 4.316 4.800 -0.484 RESID 29 (F): C 173.309 173.309 176.993 -3.684 RESID 29 (F): CA 56.646 56.646 58.351 -1.705 RESID 29 (F): CB 35.970 35.970 37.561 -1.591 RESID 29 (F): H 8.155 8.155 7.555 0.600 RESID 30 (V): N 118.906 118.906 123.084 -4.178 RESID 30 (V): C 172.935 172.935 175.486 -2.551 RESID 30 (V): CB 26.970 26.970 29.109 -2.139 RESID 30 (V): H 7.676 7.676 7.791 -0.115 RESID 32 (V): N 118.717 118.717 119.899 -1.182 RESID 32 (V): C 174.458 174.458 177.645 -3.187 RESID 32 (V): CA 60.527 60.527 66.713 -6.186 RESID 32 (V): CB 29.298 29.298 31.794 -2.496 RESID 32 (V): H 7.651 7.651 7.609 0.042 RESID 33 (G): N 110.345 110.345 107.667 2.678 RESID 33 (G): C 172.161 172.161 176.694 -4.533 RESID 33 (G): CA 42.882 42.882 47.279 -4.396 RESID 33 (G): H 8.280 8.280 8.588 -0.308 RESID 34 (I): N 120.401 120.401 122.925 -2.524 RESID 34 (I): C 172.023 172.023 178.025 -6.002 RESID 34 (I): CB 35.007 35.007 36.937 -1.929 RESID 34 (I): H 8.186 8.186 8.218 -0.032 RESID 35 (A): N 124.525 124.525 121.387 3.138 RESID 35 (A): HA 3.791 3.791 4.158 -0.367 RESID 35 (A): C 177.792 177.792 179.673 -1.881 RESID 35 (A): CA 51.553 51.553 55.598 -4.045 RESID 35 (A): CB 15.441 15.441 18.115 -2.674 RESID 35 (A): H 8.303 8.303 8.298 0.005 RESID 36 (G): N 107.031 107.031 107.901 -0.870 RESID 36 (G): C 173.045 173.045 176.346 -3.301 RESID 36 (G): CA 43.657 43.657 47.360 -3.703 RESID 36 (G): H 8.216 8.216 8.059 0.157 RESID 37 (F): N 122.323 122.323 122.769 -0.446 RESID 37 (F): C 174.383 174.383 177.689 -3.306 RESID 37 (F): CA 58.192 58.192 61.104 -2.912 RESID 37 (F): CB 36.162 36.162 38.691 -2.529 RESID 37 (F): H 8.136 8.136 8.320 -0.184 RESID 38 (A): N 121.349 121.349 122.121 -0.772 RESID 38 (A): HA 3.855 3.855 3.904 -0.049 RESID 38 (A): C 176.706 176.706 179.591 -2.885 RESID 38 (A): CA 52.614 52.614 55.400 -2.785 RESID 38 (A): CB 15.249 15.249 17.866 -2.617 RESID 38 (A): H 8.548 8.548 8.274 0.274 RESID 39 (A): N 119.651 119.651 121.450 -1.799 RESID 39 (A): HA 4.123 4.123 3.977 0.146 RESID 39 (A): CA 51.826 51.826 55.024 -3.198 RESID 39 (A): CB 14.864 14.864 18.259 -3.395 RESID 39 (A): H 7.817 7.817 8.398 -0.581 RESID 40 (I): N 120.010 120.010 119.828 0.182 RESID 40 (I): C 175.282 175.282 178.089 -2.807 RESID 40 (I): CA 61.558 61.558 65.624 -4.066 RESID 40 (I): CB 35.264 35.264 37.543 -2.279 RESID 40 (I): H 7.678 7.678 8.365 -0.687 RESID 41 (V): N 121.134 121.134 118.764 2.370 RESID 41 (V): HA 3.469 3.469 3.569 -0.100 RESID 41 (V): C 174.825 174.825 178.163 -3.338 RESID 41 (V): CA 63.741 63.741 66.114 -2.373 RESID 41 (V): CB 29.490 29.490 30.348 -0.858 RESID 41 (V): H 7.930 7.930 8.368 -0.438 RESID 42 (A): N 121.239 121.239 123.104 -1.865 RESID 42 (A): HA 3.949 3.949 4.008 -0.059 RESID 42 (A): C 177.342 177.342 179.446 -2.104 RESID 42 (A): CA 52.371 52.371 55.365 -2.994 RESID 42 (A): CB 15.185 15.185 17.995 -2.810 RESID 42 (A): H 8.255 8.255 8.020 0.235 RESID 43 (Y): N 119.612 119.612 120.154 -0.542 RESID 43 (Y): HA 4.303 4.303 4.067 0.236 RESID 43 (Y): CA 58.253 58.253 61.056 -2.803 RESID 43 (Y): H 8.054 8.054 8.769 -0.715 RESID 44 (G): N 107.490 107.490 106.964 0.526 RESID 44 (G): C 172.495 172.495 175.901 -3.406 RESID 44 (G): CA 44.669 44.669 47.414 -2.745 RESID 44 (G): H 8.580 8.580 8.818 -0.238 RESID 45 (L): N 121.710 121.710 123.425 -1.715 RESID 45 (L): HA 3.995 3.995 3.941 0.054 RESID 45 (L): C 176.065 176.065 178.356 -2.291 RESID 45 (L): CA 54.948 54.948 58.588 -3.640 RESID 45 (L): CB 39.306 39.306 42.087 -2.781 RESID 45 (L): H 8.597 8.597 8.299 0.298 RESID 46 (Y): N 120.296 120.296 119.280 1.016 RESID 46 (Y): CA 57.910 57.910 61.220 -3.310 RESID 46 (Y): CB 35.136 35.136 38.301 -3.165 RESID 46 (Y): H 8.083 8.083 8.149 -0.066 RESID 47 (K): N 120.538 120.538 117.196 3.342 RESID 47 (K): C 176.556 176.556 178.601 -2.045 RESID 47 (K): CA 54.554 54.554 58.715 -4.161 RESID 47 (K): CB 29.362 29.362 32.262 -2.900 RESID 47 (K): H 8.118 8.118 7.927 0.191 RESID 48 (L): N 120.392 120.392 118.444 1.948 RESID 48 (L): C 176.151 176.151 177.977 -1.826 RESID 48 (L): CA 55.279 55.279 57.270 -1.990 RESID 48 (L): CB 39.241 39.241 42.242 -3.001 RESID 48 (L): H 8.090 8.090 8.074 0.016 RESID 49 (K): N 118.795 118.795 118.462 0.333 RESID 49 (K): HA 3.995 3.995 4.102 -0.107 RESID 49 (K): C 175.464 175.464 175.412 0.052 RESID 49 (K): CA 55.434 55.434 56.686 -1.252 RESID 49 (K): CB 29.490 29.490 32.833 -3.343 RESID 49 (K): H 8.016 8.016 7.384 0.632 RESID 50 (S): N 114.169 114.169 118.541 -4.372 RESID 50 (S): HA 4.262 4.262 4.400 -0.138 RESID 50 (S): C 172.273 172.273 174.181 -1.908 RESID 50 (S): CA 56.555 56.555 58.636 -2.081 RESID 50 (S): CB 60.540 60.540 63.838 -3.298 RESID 50 (S): H 7.709 7.709 8.402 -0.693 RESID 51 (R): N 121.428 121.428 126.276 -4.848 RESID 51 (R): HA 4.270 4.270 4.438 -0.168 RESID 51 (R): C 174.261 174.261 175.610 -1.349 RESID 51 (R): CA 53.493 53.493 56.476 -2.983 RESID 51 (R): CB 27.566 27.566 31.142 -3.576 RESID 51 (R): H 7.574 7.574 8.664 -1.090 RESID 52 (G): N 108.289 108.289 108.340 -0.051 RESID 52 (G): C 171.069 171.069 173.082 -2.013 RESID 52 (G): CA 42.594 42.594 44.344 -1.750 RESID 52 (G): H 8.082 8.082 8.146 -0.064 RESID 53 (N): N 118.991 118.991 119.292 -0.301 RESID 53 (N): HA 4.738 4.738 4.691 0.047 RESID 53 (N): C 172.785 172.785 176.048 -3.263 RESID 53 (N): CA 50.401 50.401 53.591 -3.190 RESID 53 (N): CB 36.162 36.162 38.300 -2.139 RESID 53 (N): H 8.219 8.219 8.402 -0.183 RESID 54 (T): N 115.734 115.734 113.820 1.914 RESID 54 (T): HA 4.196 4.196 4.273 -0.077 RESID 54 (T): C 171.744 171.744 174.446 -2.702 RESID 54 (T): CA 59.678 59.678 61.577 -1.899 RESID 54 (T): CB 66.891 66.891 69.993 -3.102 RESID 54 (T): H 8.059 8.059 8.290 -0.231 RESID 55 (K): N 123.495 123.495 120.380 3.115 RESID 55 (K): HA 4.220 4.220 3.976 0.244 RESID 55 (K): C 173.959 173.959 175.626 -1.667 RESID 55 (K): CA 54.253 54.253 56.810 -2.557 RESID 55 (K): CB 29.875 29.875 33.005 -3.130 RESID 55 (K): H 8.303 8.303 8.191 0.112 RESID 56 (M): N 121.473 121.473 120.333 1.140 RESID 56 (M): C 173.045 173.045 174.976 -1.931 RESID 56 (M): CA 53.129 53.129 55.883 -2.754 RESID 56 (M): CB 30.153 30.153 32.880 -2.727 RESID 56 (M): H 8.209 8.209 8.373 -0.164 RESID 57 (S): N 116.897 116.897 117.101 -0.204 RESID 57 (S): HA 4.413 4.413 4.556 -0.143 RESID 57 (S): CA 55.464 55.464 59.183 -3.719 RESID 57 (S): CB 60.698 60.698 64.655 -3.957 RESID 57 (S): H 7.974 7.974 8.401 -0.427 RESID 58 (I): N 122.373 122.373 122.852 -0.479 RESID 58 (I): C 176.409 176.409 174.597 1.812 RESID 58 (I): CA 61.181 61.181 61.907 -0.726 RESID 58 (I): CB 35.970 35.970 36.567 -0.597 RESID 58 (I): H 8.055 8.055 8.113 -0.058 RESID 60 (L): N 121.281 121.281 122.740 -1.459 RESID 60 (L): C 176.151 176.151 175.682 0.469 RESID 60 (L): CA 55.646 55.646 54.556 1.090 RESID 60 (L): CB 39.370 39.370 41.942 -2.572 RESID 60 (L): H 8.104 8.104 8.643 -0.539 RESID 64 (R): N 121.168 121.168 120.558 0.610 RESID 64 (R): HA 4.241 4.241 4.404 -0.163 RESID 64 (R): CA 53.227 53.227 57.385 -4.158 RESID 64 (R): CB 29.555 29.555 32.467 -2.912 RESID 64 (R): H 8.194 8.194 8.392 -0.198 RESID 65 (V): N 119.295 119.295 121.029 -1.734 RESID 65 (V): HA 3.877 3.877 3.910 -0.033 RESID 65 (V): C 174.347 174.347 176.782 -2.435 RESID 65 (V): CA 62.015 62.015 64.651 -2.636 RESID 65 (V): CB 29.362 29.362 31.855 -2.494 RESID 65 (V): H 7.979 7.979 8.099 -0.120 RESID 66 (A): N 124.247 124.247 122.359 1.888 RESID 66 (A): HA 4.220 4.220 3.927 0.293 RESID 66 (A): C 177.256 177.256 179.305 -2.049 RESID 66 (A): CA 50.825 50.825 55.584 -4.758 RESID 66 (A): CB 15.762 15.762 17.818 -2.056 RESID 66 (A): H 8.008 8.008 7.661 0.347 RESID 68 (Q): N 117.231 117.231 118.353 -1.122 RESID 68 (Q): HA 4.123 4.123 4.098 0.025 RESID 68 (Q): CA 54.888 54.888 58.819 -3.931 RESID 68 (Q): CB 29.811 29.811 28.555 1.256 RESID 68 (Q): H 8.135 8.135 7.668 0.467 RESID 69 (G): N 107.387 107.387 108.369 -0.982 RESID 69 (G): C 172.710 172.710 175.982 -3.272 RESID 69 (G): CA 43.454 43.454 47.023 -3.568 RESID 69 (G): H 8.173 8.173 8.305 -0.132 RESID 70 (F): N 121.437 121.437 123.345 -1.908 RESID 70 (F): HA 3.834 3.834 4.239 -0.405 RESID 70 (F): C 173.909 173.909 177.572 -3.663 RESID 70 (F): CA 57.222 57.222 61.555 -4.333 RESID 70 (F): CB 36.483 36.483 39.607 -3.124 RESID 70 (F): H 7.987 7.987 8.315 -0.328 RESID 71 (V): N 120.458 120.458 117.240 3.218 RESID 71 (V): HA 3.748 3.748 3.778 -0.030 RESID 71 (V): C 173.909 173.909 177.765 -3.856 RESID 71 (V): CA 62.225 62.225 66.682 -4.457 RESID 71 (V): CB 29.298 29.298 31.155 -1.857 RESID 71 (V): H 7.871 7.871 8.488 -0.617 RESID 72 (V): N 121.160 121.160 122.459 -1.299 RESID 72 (V): HA 3.941 3.941 3.624 0.317 RESID 72 (V): C 175.295 175.295 177.887 -2.592 RESID 72 (V): CA 62.507 62.507 66.754 -4.247 RESID 72 (V): CB 29.490 29.490 30.814 -1.324 RESID 72 (V): H 8.081 8.081 8.393 -0.312 RESID 73 (G): N 108.146 108.146 106.964 1.182 RESID 73 (G): C 173.512 173.512 175.395 -1.883 RESID 73 (G): CA 44.374 44.374 47.207 -2.833 RESID 73 (G): H 8.283 8.283 8.244 0.039 RESID 74 (A): N 121.955 121.955 124.794 -2.839 RESID 74 (A): C 176.781 176.781 179.725 -2.944 RESID 74 (A): CA 55.282 55.282 55.231 0.051 RESID 74 (A): CB 14.919 14.919 18.314 -3.396 RESID 74 (A): H 8.117 8.117 8.107 0.010 RESID 75 (M): N 117.534 117.534 118.378 -0.844 RESID 75 (M): HA 4.270 4.270 4.040 0.230 RESID 75 (M): CA 54.979 54.979 58.481 -3.502 RESID 75 (M): CB 25.641 25.641 31.909 -6.268 RESID 75 (M): H 8.167 8.167 8.555 -0.388 RESID 76 (T): N 115.495 115.495 117.415 -1.920 RESID 76 (T): C 173.959 173.959 176.760 -2.801 RESID 76 (T): CA 62.073 62.073 67.138 -5.065 RESID 76 (T): CB 66.155 66.155 68.654 -2.499 RESID 76 (T): H 7.870 7.870 8.435 -0.565 RESID 77 (V): N 120.223 120.223 120.726 -0.503 RESID 77 (V): HA 3.752 3.752 3.567 0.185 RESID 77 (V): C 175.956 175.956 177.869 -1.913 RESID 77 (V): CA 61.921 61.921 66.657 -4.736 RESID 77 (V): CB 29.234 29.234 31.527 -2.293 RESID 77 (V): H 8.030 8.030 8.163 -0.133 RESID 78 (G): N 110.572 110.572 107.673 2.899 RESID 78 (G): C 172.247 172.247 176.353 -4.106 RESID 78 (G): CA 44.117 44.117 47.336 -3.219 RESID 78 (G): H 8.236 8.236 8.121 0.115 RESID 80 (G): N 108.176 108.176 107.458 0.718 RESID 80 (G): C 172.088 172.088 175.150 -3.062 RESID 80 (G): CA 44.152 44.152 46.926 -2.774 RESID 80 (G): H 8.333 8.333 8.253 0.080 RESID 81 (Y): N 121.820 121.820 119.945 1.875 RESID 81 (Y): HA 4.368 4.368 4.419 -0.051 RESID 81 (Y): C 174.645 174.645 174.566 0.079 RESID 81 (Y): CA 57.920 57.920 58.400 -0.480 RESID 81 (Y): CB 35.521 35.521 39.436 -3.915 RESID 81 (Y): H 8.430 8.430 7.980 0.450 RESID 82 (S): N 115.592 115.592 115.905 -0.313 RESID 82 (S): HA 4.048 4.048 4.194 -0.146 RESID 82 (S): CA 58.647 58.647 59.453 -0.806 RESID 82 (S): CB 59.258 59.258 62.238 -2.980 RESID 82 (S): H 8.238 8.238 7.381 0.857 RESID 83 (M): N 120.864 120.864 122.727 -1.863 RESID 83 (M): C 174.629 174.629 175.484 -0.855 RESID 83 (M): CA 53.069 53.069 56.491 -3.422 RESID 83 (M): CB 29.747 29.747 33.232 -3.485 RESID 83 (M): H 8.165 8.165 8.217 -0.052 RESID 84 (Y): N 120.529 120.529 118.114 2.415 RESID 84 (Y): CA 57.837 57.837 59.767 -1.930 RESID 84 (Y): CB 35.777 35.777 38.678 -2.901 RESID 84 (Y): H 8.073 8.073 8.190 -0.117 RESID 85 (R): N 118.716 118.716 118.666 0.050 RESID 85 (R): C 175.108 175.108 174.831 0.277 RESID 85 (R): CA 55.130 55.130 56.495 -1.365 RESID 85 (R): CB 27.373 27.373 30.230 -2.857 RESID 85 (R): H 8.040 8.040 8.472 -0.432 RESID 86 (E): N 117.656 117.656 121.626 -3.970 RESID 86 (E): HA 3.909 3.909 3.994 -0.085 RESID 86 (E): C 174.727 174.727 175.721 -0.994 RESID 86 (E): CA 54.585 54.585 57.424 -2.839 RESID 86 (E): CB 26.283 26.283 29.001 -2.718 RESID 86 (E): H 7.879 7.879 8.335 -0.456 RESID 87 (F): N 116.747 116.747 122.240 -5.493 RESID 87 (F): HA 4.391 4.391 4.439 -0.048 RESID 87 (F): C 173.328 173.328 175.049 -1.721 RESID 87 (F): CA 56.677 56.677 57.076 -0.399 RESID 87 (F): CB 36.740 36.740 39.801 -3.061 RESID 87 (F): H 7.783 7.783 7.654 0.129 RESID 88 (W): N 118.843 118.843 121.444 -2.601 RESID 88 (W): CA 55.279 55.279 57.960 -2.681 RESID 88 (W): CB 27.215 27.215 29.604 -2.389 RESID 88 (W): H 7.658 7.658 8.306 -0.648 RESID 89 (A): N 123.538 123.538 121.552 1.986 RESID 89 (A): HA 4.220 4.220 4.685 -0.465 RESID 89 (A): C 174.175 174.175 175.577 -1.402 RESID 89 (A): CA 49.442 49.442 51.651 -2.209 RESID 89 (A): CB 16.211 16.211 20.508 -4.297 RESID 89 (A): H 7.504 7.504 7.942 -0.438 RESID 90 (K): N 122.026 122.026 120.807 1.219 RESID 90 (K): HA 4.456 4.456 4.691 -0.235 RESID 90 (K): C 171.953 171.953 176.113 -4.160 RESID 90 (K): CA 51.189 51.189 55.225 -4.037 RESID 90 (K): CB 29.426 29.426 32.223 -2.797 RESID 90 (K): H 7.772 7.772 8.328 -0.556 RESID 92 (K): N 124.096 124.096 120.278 3.818 RESID 92 (K): HA 4.348 4.348 4.242 0.106 RESID 92 (K): C 171.437 171.437 175.038 -3.601 RESID 92 (K): CA 51.110 51.110 56.204 -5.094 RESID 92 (K): CB 29.362 29.362 32.342 -2.980 RESID 92 (K): H 8.274 8.274 8.382 -0.108 N HA C CA CB H RESID 4 (D): 0.101 -0.021 -1.985 -2.245 -2.720 0.287 RESID 5 (T): -1.343 0.245 -1.987 -3.297 -2.368 -0.320 RESID 6 (G): 3.987 ----- -2.676 -2.153 ----- 0.421 RESID 7 (V): 1.954 0.246 -2.393 -4.536 -1.278 -0.523 RESID 8 (S): 6.109 -0.581 -1.831 -1.923 -4.101 0.221 RESID 9 (L): 5.269 0.283 3.236 -3.918 ----- -0.245 RESID 11 (S): -0.382 -0.089 -3.087 -1.576 -3.450 -0.125 RESID 13 (E): -4.166 ----- 0.856 -1.164 -5.938 -0.309 RESID 17 (G): -2.568 ----- -3.856 -3.705 ----- -0.206 RESID 18 (S): -0.262 0.196 -5.899 -3.355 -1.693 -0.085 RESID 20 (L): 1.850 ----- -2.272 -3.047 -3.071 -0.050 RESID 21 (I): 1.520 ----- -1.744 -1.184 -3.305 0.661 RESID 22 (R): -2.759 -0.249 0.483 0.728 -2.680 -0.013 RESID 24 (A): -2.503 ----- -4.517 -4.691 -2.961 -1.322 RESID 29 (F): 9.018 -0.484 -3.684 -1.705 -1.591 0.600 RESID 30 (V): -4.178 ----- -2.551 ----- -2.139 -0.115 RESID 32 (V): -1.182 ----- -3.187 -6.186 -2.496 0.042 RESID 33 (G): 2.678 ----- -4.533 -4.396 ----- -0.308 RESID 34 (I): -2.524 ----- -6.002 ----- -1.929 -0.032 RESID 35 (A): 3.138 -0.367 -1.881 -4.045 -2.674 0.005 RESID 36 (G): -0.870 ----- -3.301 -3.703 ----- 0.157 RESID 37 (F): -0.446 ----- -3.306 -2.912 -2.529 -0.184 RESID 38 (A): -0.772 -0.049 -2.885 -2.785 -2.617 0.274 RESID 39 (A): -1.799 0.146 ----- -3.198 -3.395 -0.581 RESID 40 (I): 0.182 ----- -2.807 -4.066 -2.279 -0.687 RESID 41 (V): 2.370 -0.100 -3.338 -2.373 -0.858 -0.438 RESID 42 (A): -1.865 -0.059 -2.104 -2.994 -2.810 0.235 RESID 43 (Y): -0.542 0.236 ----- -2.803 ----- -0.715 RESID 44 (G): 0.526 ----- -3.406 -2.745 ----- -0.238 RESID 45 (L): -1.715 0.054 -2.291 -3.640 -2.781 0.298 RESID 46 (Y): 1.016 ----- ----- -3.310 -3.165 -0.066 RESID 47 (K): 3.342 ----- -2.045 -4.161 -2.900 0.191 RESID 48 (L): 1.948 ----- -1.826 -1.990 -3.001 0.016 RESID 49 (K): 0.333 -0.107 0.052 -1.252 -3.343 0.632 RESID 50 (S): -4.372 -0.138 -1.908 -2.081 -3.298 -0.693 RESID 51 (R): -4.848 -0.168 -1.349 -2.983 -3.576 -1.090 RESID 52 (G): -0.051 ----- -2.013 -1.750 ----- -0.064 RESID 53 (N): -0.301 0.047 -3.263 -3.190 -2.139 -0.183 RESID 54 (T): 1.914 -0.077 -2.702 -1.899 -3.102 -0.231 RESID 55 (K): 3.115 0.244 -1.667 -2.557 -3.130 0.112 RESID 56 (M): 1.140 ----- -1.931 -2.754 -2.727 -0.164 RESID 57 (S): -0.204 -0.143 ----- -3.719 -3.957 -0.427 RESID 58 (I): -0.479 ----- 1.812 -0.726 -0.597 -0.058 RESID 60 (L): -1.459 ----- 0.469 1.090 -2.572 -0.539 RESID 64 (R): 0.610 -0.163 ----- -4.158 -2.912 -0.198 RESID 65 (V): -1.734 -0.033 -2.435 -2.636 -2.494 -0.120 RESID 66 (A): 1.888 0.293 -2.049 -4.758 -2.056 0.347 RESID 68 (Q): -1.122 0.025 ----- -3.931 1.256 0.467 RESID 69 (G): -0.982 ----- -3.272 -3.568 ----- -0.132 RESID 70 (F): -1.908 -0.405 -3.663 -4.333 -3.124 -0.328 RESID 71 (V): 3.218 -0.030 -3.856 -4.457 -1.857 -0.617 RESID 72 (V): -1.299 0.317 -2.592 -4.247 -1.324 -0.312 RESID 73 (G): 1.182 ----- -1.883 -2.833 ----- 0.039 RESID 74 (A): -2.839 ----- -2.944 0.051 -3.396 0.010 RESID 75 (M): -0.844 0.230 ----- -3.502 -6.268 -0.388 RESID 76 (T): -1.920 ----- -2.801 -5.065 -2.499 -0.565 RESID 77 (V): -0.503 0.185 -1.913 -4.736 -2.293 -0.133 RESID 78 (G): 2.899 ----- -4.106 -3.219 ----- 0.115 RESID 80 (G): 0.718 ----- -3.062 -2.774 ----- 0.080 RESID 81 (Y): 1.875 -0.051 0.079 -0.480 -3.915 0.450 RESID 82 (S): -0.313 -0.146 ----- -0.806 -2.980 0.857 RESID 83 (M): -1.863 ----- -0.855 -3.422 -3.485 -0.052 RESID 84 (Y): 2.415 ----- ----- -1.930 -2.901 -0.117 RESID 85 (R): 0.050 ----- 0.277 -1.365 -2.857 -0.432 RESID 86 (E): -3.970 -0.085 -0.994 -2.839 -2.718 -0.456 RESID 87 (F): -5.493 -0.048 -1.721 -0.399 -3.061 0.129 RESID 88 (W): -2.601 ----- ----- -2.681 -2.389 -0.648 RESID 89 (A): 1.986 -0.465 -1.402 -2.209 -4.297 -0.438 RESID 90 (K): 1.219 -0.235 -4.160 -4.037 -2.797 -0.556 RESID 92 (K): 3.818 0.106 -3.601 -5.094 -2.980 -0.108 DATA CS_STAT_INFO N RMS: 2.776 ppm Count: 71 Average Difference: 0.053 +/- 2.795 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 53 Average Difference: -0.006 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 2.786 ppm Count: 61 Average Difference: 2.255 +/- 1.650 ppm DATA CS_STAT_INFO CA RMS: 3.184 ppm Count: 69 Average Difference: 2.857 +/- 1.415 ppm DATA CS_STAT_INFO CB RMS: 2.958 ppm Count: 59 Average Difference: 2.751 +/- 1.097 ppm DATA CS_STAT_INFO HN RMS: 0.411 ppm Count: 71 Average Difference: 0.130 +/- 0.393 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.537 113.537 114.703 -1.166 RESID 3 (T): C 171.570 171.570 174.317 -2.747 RESID 3 (T): CA 59.163 59.163 62.643 -3.480 RESID 3 (T): CB 66.955 66.955 68.918 -1.963 RESID 3 (T): H 7.939 7.939 8.275 -0.336 RESID 4 (D): N 123.654 123.654 120.451 3.203 RESID 4 (D): HA 4.638 4.638 4.472 0.166 RESID 4 (D): C 173.571 173.571 177.485 -3.914 RESID 4 (D): CA 51.553 51.553 56.151 -4.598 RESID 4 (D): CB 38.343 38.343 41.089 -2.746 RESID 4 (D): H 8.398 8.398 8.392 0.006 RESID 5 (T): N 113.744 113.744 110.755 2.989 RESID 5 (T): HA 4.287 4.287 4.515 -0.228 RESID 5 (T): C 172.510 172.510 175.118 -2.608 RESID 5 (T): CA 58.981 58.981 62.431 -3.450 RESID 5 (T): CB 66.609 66.609 69.758 -3.149 RESID 5 (T): H 7.989 7.989 8.036 -0.047 RESID 6 (G): N 111.570 111.570 110.584 0.986 RESID 6 (G): C 171.199 171.199 173.707 -2.508 RESID 6 (G): CA 42.276 42.276 45.131 -2.855 RESID 6 (G): H 8.257 8.257 7.921 0.336 RESID 7 (V): N 119.651 119.651 122.366 -2.715 RESID 7 (V): HA 3.950 3.950 4.378 -0.428 RESID 7 (V): C 172.797 172.797 174.369 -1.572 RESID 7 (V): CA 59.257 59.257 61.405 -2.148 RESID 7 (V): CB 30.196 30.196 33.182 -2.986 RESID 7 (V): H 7.812 7.812 8.058 -0.246 RESID 8 (S): N 120.560 120.560 122.478 -1.918 RESID 8 (S): HA 4.151 4.151 4.634 -0.483 RESID 8 (S): C 171.074 171.074 174.658 -3.584 RESID 8 (S): CA 55.087 55.087 57.513 -2.426 RESID 8 (S): CB 60.773 60.773 62.536 -1.763 RESID 8 (S): H 8.267 8.267 8.466 -0.199 RESID 9 (L): N 125.203 125.203 129.107 -3.904 RESID 9 (L): HA 4.497 4.497 4.136 0.361 RESID 9 (L): C 178.103 178.103 175.974 2.129 RESID 9 (L): CA 51.037 51.037 57.026 -5.989 RESID 9 (L): H 8.369 8.369 8.667 -0.298 RESID 11 (S): N 116.191 116.191 113.162 3.029 RESID 11 (S): HA 4.368 4.368 4.163 0.205 RESID 11 (S): C 171.547 171.547 173.286 -1.739 RESID 11 (S): CA 56.798 56.798 58.903 -2.105 RESID 11 (S): CB 61.173 61.173 62.719 -1.546 RESID 11 (S): H 8.137 8.137 8.294 -0.157 RESID 13 (E): N 119.076 119.076 124.130 -5.054 RESID 13 (E): C 175.685 175.685 176.736 -1.051 RESID 13 (E): CA 54.767 54.767 57.337 -2.570 RESID 13 (E): CB 24.848 24.848 30.936 -6.088 RESID 13 (E): H 8.175 8.175 8.643 -0.468 RESID 17 (G): N 107.976 107.976 110.342 -2.366 RESID 17 (G): C 172.237 172.237 175.652 -3.415 RESID 17 (G): CA 44.087 44.087 47.619 -3.532 RESID 17 (G): H 8.465 8.465 8.408 0.057 RESID 18 (S): N 116.743 116.743 117.351 -0.608 RESID 18 (S): HA 4.196 4.196 4.084 0.112 RESID 18 (S): C 170.614 170.614 176.765 -6.151 RESID 18 (S): CA 58.101 58.101 61.347 -3.246 RESID 18 (S): CB 60.283 60.283 62.096 -1.813 RESID 18 (S): H 8.171 8.171 8.280 -0.109 RESID 20 (L): N 120.650 120.650 118.829 1.821 RESID 20 (L): C 175.660 175.660 177.724 -2.064 RESID 20 (L): CA 54.767 54.767 57.664 -2.897 RESID 20 (L): CB 39.241 39.241 42.239 -2.998 RESID 20 (L): H 7.875 7.875 7.846 0.029 RESID 21 (I): N 118.719 118.719 116.112 2.607 RESID 21 (I): C 174.739 174.739 177.375 -2.636 RESID 21 (I): CA 61.345 61.345 62.522 -1.177 RESID 21 (I): CB 34.751 34.751 36.955 -2.204 RESID 21 (I): H 7.918 7.918 7.343 0.575 RESID 22 (R): N 119.064 119.064 119.968 -0.904 RESID 22 (R): HA 3.952 3.952 4.019 -0.067 RESID 22 (R): C 176.041 176.041 176.709 -0.668 RESID 22 (R): CA 56.525 56.525 57.666 -1.141 RESID 22 (R): CB 26.136 26.136 30.971 -4.835 RESID 22 (R): H 7.718 7.718 7.759 -0.041 RESID 24 (A): N 124.725 124.725 121.849 2.876 RESID 24 (A): C 173.303 173.303 178.141 -4.838 RESID 24 (A): CA 47.884 47.884 54.630 -6.746 RESID 24 (A): CB 15.313 15.313 19.145 -3.832 RESID 24 (A): H 7.485 7.485 8.367 -0.882 RESID 29 (F): N 122.535 122.535 116.325 6.210 RESID 29 (F): HA 4.316 4.316 4.509 -0.193 RESID 29 (F): C 173.309 173.309 177.395 -4.086 RESID 29 (F): CA 56.646 56.646 59.441 -2.796 RESID 29 (F): CB 35.970 35.970 38.943 -2.973 RESID 29 (F): H 8.155 8.155 8.403 -0.248 RESID 30 (V): N 118.906 118.906 121.739 -2.833 RESID 30 (V): C 172.935 172.935 175.479 -2.544 RESID 30 (V): CB 26.970 26.970 29.502 -2.532 RESID 30 (V): H 7.676 7.676 8.335 -0.659 RESID 32 (V): N 118.717 118.717 119.247 -0.530 RESID 32 (V): C 174.458 174.458 177.546 -3.088 RESID 32 (V): CA 60.527 60.527 64.999 -4.471 RESID 32 (V): CB 29.298 29.298 30.816 -1.518 RESID 32 (V): H 7.651 7.651 7.468 0.183 RESID 33 (G): N 110.345 110.345 107.493 2.852 RESID 33 (G): C 172.161 172.161 176.830 -4.669 RESID 33 (G): CA 42.882 42.882 47.169 -4.287 RESID 33 (G): H 8.280 8.280 8.500 -0.220 RESID 34 (I): N 120.401 120.401 123.062 -2.661 RESID 34 (I): C 172.023 172.023 177.723 -5.700 RESID 34 (I): CB 35.007 35.007 37.885 -2.878 RESID 34 (I): H 8.186 8.186 8.178 0.008 RESID 35 (A): N 124.525 124.525 121.325 3.200 RESID 35 (A): HA 3.791 3.791 4.064 -0.273 RESID 35 (A): C 177.792 177.792 179.570 -1.778 RESID 35 (A): CA 51.553 51.553 55.625 -4.072 RESID 35 (A): CB 15.441 15.441 17.786 -2.345 RESID 35 (A): H 8.303 8.303 8.002 0.301 RESID 36 (G): N 107.031 107.031 107.647 -0.616 RESID 36 (G): C 173.045 173.045 175.755 -2.710 RESID 36 (G): CA 43.657 43.657 47.141 -3.484 RESID 36 (G): H 8.216 8.216 7.991 0.225 RESID 37 (F): N 122.323 122.323 123.304 -0.981 RESID 37 (F): C 174.383 174.383 177.164 -2.781 RESID 37 (F): CA 58.192 58.192 60.900 -2.708 RESID 37 (F): CB 36.162 36.162 39.013 -2.851 RESID 37 (F): H 8.136 8.136 8.164 -0.028 RESID 38 (A): N 121.349 121.349 121.893 -0.544 RESID 38 (A): HA 3.855 3.855 3.872 -0.017 RESID 38 (A): C 176.706 176.706 179.304 -2.598 RESID 38 (A): CA 52.614 52.614 55.306 -2.692 RESID 38 (A): CB 15.249 15.249 17.886 -2.637 RESID 38 (A): H 8.548 8.548 8.265 0.283 RESID 39 (A): N 119.651 119.651 122.075 -2.424 RESID 39 (A): HA 4.123 4.123 3.944 0.179 RESID 39 (A): CA 51.826 51.826 55.130 -3.304 RESID 39 (A): CB 14.864 14.864 18.199 -3.335 RESID 39 (A): H 7.817 7.817 8.312 -0.495 RESID 40 (I): N 120.010 120.010 119.156 0.854 RESID 40 (I): C 175.282 175.282 178.229 -2.947 RESID 40 (I): CA 61.558 61.558 64.681 -3.123 RESID 40 (I): CB 35.264 35.264 36.457 -1.193 RESID 40 (I): H 7.678 7.678 8.481 -0.803 RESID 41 (V): N 121.134 121.134 120.245 0.889 RESID 41 (V): HA 3.469 3.469 3.475 -0.006 RESID 41 (V): C 174.825 174.825 178.603 -3.778 RESID 41 (V): CA 63.741 63.741 66.643 -2.902 RESID 41 (V): CB 29.490 29.490 30.621 -1.131 RESID 41 (V): H 7.930 7.930 8.213 -0.283 RESID 42 (A): N 121.239 121.239 122.651 -1.412 RESID 42 (A): HA 3.949 3.949 3.998 -0.049 RESID 42 (A): C 177.342 177.342 179.319 -1.977 RESID 42 (A): CA 52.371 52.371 55.348 -2.977 RESID 42 (A): CB 15.185 15.185 17.952 -2.767 RESID 42 (A): H 8.255 8.255 7.961 0.294 RESID 43 (Y): N 119.612 119.612 120.323 -0.711 RESID 43 (Y): HA 4.303 4.303 3.992 0.311 RESID 43 (Y): CA 58.253 58.253 60.408 -2.155 RESID 43 (Y): H 8.054 8.054 8.793 -0.739 RESID 44 (G): N 107.490 107.490 106.222 1.268 RESID 44 (G): C 172.495 172.495 175.711 -3.216 RESID 44 (G): CA 44.669 44.669 47.053 -2.384 RESID 44 (G): H 8.580 8.580 8.883 -0.303 RESID 45 (L): N 121.710 121.710 123.550 -1.840 RESID 45 (L): HA 3.995 3.995 3.933 0.062 RESID 45 (L): C 176.065 176.065 177.911 -1.846 RESID 45 (L): CA 54.948 54.948 57.742 -2.794 RESID 45 (L): CB 39.306 39.306 42.050 -2.744 RESID 45 (L): H 8.597 8.597 8.152 0.445 RESID 46 (Y): N 120.296 120.296 118.938 1.358 RESID 46 (Y): CA 57.910 57.910 61.117 -3.207 RESID 46 (Y): CB 35.136 35.136 38.519 -3.383 RESID 46 (Y): H 8.083 8.083 8.336 -0.253 RESID 47 (K): N 120.538 120.538 118.011 2.527 RESID 47 (K): C 176.556 176.556 179.375 -2.819 RESID 47 (K): CA 54.554 54.554 59.016 -4.462 RESID 47 (K): CB 29.362 29.362 32.446 -3.084 RESID 47 (K): H 8.118 8.118 8.113 0.005 RESID 48 (L): N 120.392 120.392 120.587 -0.195 RESID 48 (L): C 176.151 176.151 176.930 -0.779 RESID 48 (L): CA 55.279 55.279 57.424 -2.145 RESID 48 (L): CB 39.241 39.241 42.286 -3.045 RESID 48 (L): H 8.090 8.090 8.167 -0.077 RESID 49 (K): N 118.795 118.795 119.644 -0.849 RESID 49 (K): HA 3.995 3.995 4.158 -0.163 RESID 49 (K): C 175.464 175.464 175.593 -0.129 RESID 49 (K): CA 55.434 55.434 56.650 -1.216 RESID 49 (K): CB 29.490 29.490 32.813 -3.323 RESID 49 (K): H 8.016 8.016 7.542 0.474 RESID 50 (S): N 114.169 114.169 119.773 -5.604 RESID 50 (S): HA 4.262 4.262 4.560 -0.298 RESID 50 (S): C 172.273 172.273 174.234 -1.961 RESID 50 (S): CA 56.555 56.555 58.342 -1.787 RESID 50 (S): CB 60.540 60.540 63.070 -2.530 RESID 50 (S): H 7.709 7.709 8.432 -0.723 RESID 51 (R): N 121.428 121.428 127.578 -6.150 RESID 51 (R): HA 4.270 4.270 4.505 -0.235 RESID 51 (R): C 174.261 174.261 176.825 -2.564 RESID 51 (R): CA 53.493 53.493 56.469 -2.976 RESID 51 (R): CB 27.566 27.566 30.910 -3.344 RESID 51 (R): H 7.574 7.574 8.697 -1.123 RESID 52 (G): N 108.289 108.289 108.456 -0.167 RESID 52 (G): C 171.069 171.069 173.172 -2.103 RESID 52 (G): CA 42.594 42.594 44.099 -1.505 RESID 52 (G): H 8.082 8.082 8.365 -0.283 RESID 53 (N): N 118.991 118.991 118.161 0.830 RESID 53 (N): HA 4.738 4.738 4.841 -0.103 RESID 53 (N): C 172.785 172.785 174.280 -1.495 RESID 53 (N): CA 50.401 50.401 52.852 -2.451 RESID 53 (N): CB 36.162 36.162 39.190 -3.028 RESID 53 (N): H 8.219 8.219 8.395 -0.176 RESID 54 (T): N 115.734 115.734 115.542 0.192 RESID 54 (T): HA 4.196 4.196 4.318 -0.122 RESID 54 (T): C 171.744 171.744 173.181 -1.437 RESID 54 (T): CA 59.678 59.678 61.950 -2.272 RESID 54 (T): CB 66.891 66.891 69.547 -2.656 RESID 54 (T): H 8.059 8.059 8.243 -0.184 RESID 55 (K): N 123.495 123.495 125.457 -1.962 RESID 55 (K): HA 4.220 4.220 4.359 -0.139 RESID 55 (K): C 173.959 173.959 175.820 -1.861 RESID 55 (K): CA 54.253 54.253 57.030 -2.777 RESID 55 (K): CB 29.875 29.875 30.558 -0.683 RESID 55 (K): H 8.303 8.303 8.515 -0.212 RESID 56 (M): N 121.473 121.473 120.635 0.838 RESID 56 (M): C 173.045 173.045 174.817 -1.772 RESID 56 (M): CA 53.129 53.129 54.790 -1.661 RESID 56 (M): CB 30.153 30.153 35.465 -5.311 RESID 56 (M): H 8.209 8.209 8.016 0.193 RESID 57 (S): N 116.897 116.897 114.891 2.006 RESID 57 (S): HA 4.413 4.413 4.253 0.160 RESID 57 (S): CA 55.464 55.464 58.450 -2.986 RESID 57 (S): CB 60.698 60.698 62.991 -2.293 RESID 57 (S): H 7.974 7.974 8.457 -0.483 RESID 58 (I): N 122.373 122.373 120.703 1.670 RESID 58 (I): C 176.409 176.409 175.924 0.485 RESID 58 (I): CA 61.181 61.181 61.903 -0.722 RESID 58 (I): CB 35.970 35.970 38.469 -2.499 RESID 58 (I): H 8.055 8.055 8.007 0.048 RESID 60 (L): N 121.281 121.281 120.158 1.123 RESID 60 (L): C 176.151 176.151 175.651 0.500 RESID 60 (L): CA 55.646 55.646 54.121 1.525 RESID 60 (L): CB 39.370 39.370 43.776 -4.406 RESID 60 (L): H 8.104 8.104 7.584 0.520 RESID 64 (R): N 121.168 121.168 123.760 -2.592 RESID 64 (R): HA 4.241 4.241 4.312 -0.071 RESID 64 (R): CA 53.227 53.227 58.717 -5.490 RESID 64 (R): CB 29.555 29.555 30.580 -1.025 RESID 64 (R): H 8.194 8.194 8.771 -0.577 RESID 65 (V): N 119.295 119.295 119.807 -0.512 RESID 65 (V): HA 3.877 3.877 3.651 0.226 RESID 65 (V): C 174.347 174.347 177.775 -3.428 RESID 65 (V): CA 62.015 62.015 66.190 -4.175 RESID 65 (V): CB 29.362 29.362 31.231 -1.869 RESID 65 (V): H 7.979 7.979 8.127 -0.148 RESID 66 (A): N 124.247 124.247 121.197 3.050 RESID 66 (A): HA 4.220 4.220 3.970 0.250 RESID 66 (A): C 177.256 177.256 179.323 -2.067 RESID 66 (A): CA 50.825 50.825 55.296 -4.471 RESID 66 (A): CB 15.762 15.762 18.054 -2.292 RESID 66 (A): H 8.008 8.008 7.602 0.406 RESID 68 (Q): N 117.231 117.231 118.594 -1.363 RESID 68 (Q): HA 4.123 4.123 4.118 0.005 RESID 68 (Q): CA 54.888 54.888 58.883 -3.994 RESID 68 (Q): CB 29.811 29.811 28.813 0.998 RESID 68 (Q): H 8.135 8.135 8.622 -0.487 RESID 69 (G): N 107.387 107.387 107.855 -0.468 RESID 69 (G): C 172.710 172.710 176.163 -3.453 RESID 69 (G): CA 43.454 43.454 46.990 -3.536 RESID 69 (G): H 8.173 8.173 8.335 -0.162 RESID 70 (F): N 121.437 121.437 123.778 -2.341 RESID 70 (F): HA 3.834 3.834 4.290 -0.456 RESID 70 (F): C 173.909 173.909 177.429 -3.520 RESID 70 (F): CA 57.222 57.222 61.399 -4.177 RESID 70 (F): CB 36.483 36.483 39.703 -3.220 RESID 70 (F): H 7.987 7.987 8.209 -0.222 RESID 71 (V): N 120.458 120.458 117.350 3.108 RESID 71 (V): HA 3.748 3.748 3.734 0.014 RESID 71 (V): C 173.909 173.909 177.912 -4.003 RESID 71 (V): CA 62.225 62.225 66.764 -4.539 RESID 71 (V): CB 29.298 29.298 31.503 -2.205 RESID 71 (V): H 7.871 7.871 8.493 -0.622 RESID 72 (V): N 121.160 121.160 121.201 -0.041 RESID 72 (V): HA 3.941 3.941 3.728 0.213 RESID 72 (V): C 175.295 175.295 178.625 -3.330 RESID 72 (V): CA 62.507 62.507 66.800 -4.293 RESID 72 (V): CB 29.490 29.490 30.812 -1.322 RESID 72 (V): H 8.081 8.081 8.613 -0.532 RESID 73 (G): N 108.146 108.146 107.968 0.178 RESID 73 (G): C 173.512 173.512 175.423 -1.911 RESID 73 (G): CA 44.374 44.374 47.178 -2.804 RESID 73 (G): H 8.283 8.283 8.112 0.171 RESID 74 (A): N 121.955 121.955 124.626 -2.671 RESID 74 (A): C 176.781 176.781 179.589 -2.808 RESID 74 (A): CA 55.282 55.282 54.984 0.298 RESID 74 (A): CB 14.919 14.919 18.337 -3.418 RESID 74 (A): H 8.117 8.117 8.063 0.054 RESID 75 (M): N 117.534 117.534 117.463 0.071 RESID 75 (M): HA 4.270 4.270 4.159 0.111 RESID 75 (M): CA 54.979 54.979 59.282 -4.303 RESID 75 (M): CB 25.641 25.641 32.636 -6.995 RESID 75 (M): H 8.167 8.167 8.632 -0.465 RESID 76 (T): N 115.495 115.495 117.188 -1.693 RESID 76 (T): C 173.959 173.959 176.671 -2.712 RESID 76 (T): CA 62.073 62.073 67.887 -5.814 RESID 76 (T): CB 66.155 66.155 68.544 -2.389 RESID 76 (T): H 7.870 7.870 8.198 -0.328 RESID 77 (V): N 120.223 120.223 119.334 0.889 RESID 77 (V): HA 3.752 3.752 3.811 -0.059 RESID 77 (V): C 175.956 175.956 177.877 -1.921 RESID 77 (V): CA 61.921 61.921 66.369 -4.448 RESID 77 (V): CB 29.234 29.234 30.672 -1.438 RESID 77 (V): H 8.030 8.030 8.209 -0.179 RESID 78 (G): N 110.572 110.572 108.686 1.886 RESID 78 (G): C 172.247 172.247 176.032 -3.785 RESID 78 (G): CA 44.117 44.117 47.508 -3.391 RESID 78 (G): H 8.236 8.236 8.468 -0.232 RESID 80 (G): N 108.176 108.176 107.042 1.134 RESID 80 (G): C 172.088 172.088 175.631 -3.543 RESID 80 (G): CA 44.152 44.152 47.012 -2.860 RESID 80 (G): H 8.333 8.333 8.163 0.170 RESID 81 (Y): N 121.820 121.820 120.870 0.950 RESID 81 (Y): HA 4.368 4.368 4.447 -0.079 RESID 81 (Y): C 174.645 174.645 175.166 -0.521 RESID 81 (Y): CA 57.920 57.920 57.461 0.459 RESID 81 (Y): CB 35.521 35.521 39.808 -4.287 RESID 81 (Y): H 8.430 8.430 7.922 0.508 RESID 82 (S): N 115.592 115.592 116.560 -0.968 RESID 82 (S): HA 4.048 4.048 4.120 -0.072 RESID 82 (S): CA 58.647 58.647 58.586 0.061 RESID 82 (S): CB 59.258 59.258 61.970 -2.712 RESID 82 (S): H 8.238 8.238 7.833 0.405 RESID 83 (M): N 120.864 120.864 119.414 1.450 RESID 83 (M): C 174.629 174.629 174.814 -0.185 RESID 83 (M): CA 53.069 53.069 57.031 -3.962 RESID 83 (M): CB 29.747 29.747 31.907 -2.160 RESID 83 (M): H 8.165 8.165 7.804 0.361 RESID 84 (Y): N 120.529 120.529 121.556 -1.027 RESID 84 (Y): CA 57.837 57.837 59.548 -1.712 RESID 84 (Y): CB 35.777 35.777 37.888 -2.111 RESID 84 (Y): H 8.073 8.073 8.434 -0.361 RESID 85 (R): N 118.716 118.716 124.652 -5.936 RESID 85 (R): C 175.108 175.108 175.259 -0.151 RESID 85 (R): CA 55.130 55.130 56.557 -1.427 RESID 85 (R): CB 27.373 27.373 31.833 -4.460 RESID 85 (R): H 8.040 8.040 8.039 0.001 RESID 86 (E): N 117.656 117.656 122.963 -5.307 RESID 86 (E): HA 3.909 3.909 4.358 -0.449 RESID 86 (E): C 174.727 174.727 175.489 -0.762 RESID 86 (E): CA 54.585 54.585 56.271 -1.686 RESID 86 (E): CB 26.283 26.283 29.634 -3.351 RESID 86 (E): H 7.879 7.879 8.138 -0.259 RESID 87 (F): N 116.747 116.747 127.424 -10.677 RESID 87 (F): HA 4.391 4.391 4.741 -0.350 RESID 87 (F): C 173.328 173.328 174.849 -1.521 RESID 87 (F): CA 56.677 56.677 57.909 -1.232 RESID 87 (F): CB 36.740 36.740 39.606 -2.866 RESID 87 (F): H 7.783 7.783 8.826 -1.043 RESID 88 (W): N 118.843 118.843 127.394 -8.551 RESID 88 (W): CA 55.279 55.279 57.847 -2.568 RESID 88 (W): CB 27.215 27.215 30.544 -3.329 RESID 88 (W): H 7.658 7.658 8.517 -0.859 RESID 89 (A): N 123.538 123.538 123.081 0.457 RESID 89 (A): HA 4.220 4.220 4.024 0.196 RESID 89 (A): C 174.175 174.175 176.072 -1.897 RESID 89 (A): CA 49.442 49.442 52.167 -2.725 RESID 89 (A): CB 16.211 16.211 18.467 -2.256 RESID 89 (A): H 7.504 7.504 8.145 -0.641 RESID 90 (K): N 122.026 122.026 124.784 -2.758 RESID 90 (K): HA 4.456 4.456 4.267 0.189 RESID 90 (K): C 171.953 171.953 175.687 -3.734 RESID 90 (K): CA 51.189 51.189 55.662 -4.473 RESID 90 (K): CB 29.426 29.426 32.631 -3.205 RESID 90 (K): H 7.772 7.772 8.380 -0.608 RESID 92 (K): N 124.096 124.096 120.778 3.318 RESID 92 (K): HA 4.348 4.348 4.284 0.064 RESID 92 (K): C 171.437 171.437 176.054 -4.617 RESID 92 (K): CA 51.110 51.110 55.829 -4.719 RESID 92 (K): CB 29.362 29.362 32.138 -2.776 RESID 92 (K): H 8.274 8.274 8.075 0.199 N HA C CA CB H RESID 4 (D): 3.203 0.166 -3.914 -4.598 -2.746 0.006 RESID 5 (T): 2.989 -0.228 -2.608 -3.450 -3.149 -0.047 RESID 6 (G): 0.986 ----- -2.508 -2.855 ----- 0.336 RESID 7 (V): -2.715 -0.428 -1.572 -2.148 -2.986 -0.246 RESID 8 (S): -1.918 -0.483 -3.584 -2.426 -1.763 -0.199 RESID 9 (L): -3.904 0.361 2.129 -5.989 ----- -0.298 RESID 11 (S): 3.029 0.205 -1.739 -2.105 -1.546 -0.157 RESID 13 (E): -5.054 ----- -1.051 -2.570 -6.088 -0.468 RESID 17 (G): -2.366 ----- -3.415 -3.532 ----- 0.057 RESID 18 (S): -0.608 0.112 -6.151 -3.246 -1.813 -0.109 RESID 20 (L): 1.821 ----- -2.064 -2.897 -2.998 0.029 RESID 21 (I): 2.607 ----- -2.636 -1.177 -2.204 0.575 RESID 22 (R): -0.904 -0.067 -0.668 -1.141 -4.835 -0.041 RESID 24 (A): 2.876 ----- -4.838 -6.746 -3.832 -0.882 RESID 29 (F): 6.210 -0.193 -4.086 -2.796 -2.973 -0.248 RESID 30 (V): -2.833 ----- -2.544 ----- -2.532 -0.659 RESID 32 (V): -0.530 ----- -3.088 -4.471 -1.518 0.183 RESID 33 (G): 2.852 ----- -4.669 -4.287 ----- -0.220 RESID 34 (I): -2.661 ----- -5.700 ----- -2.878 0.008 RESID 35 (A): 3.200 -0.273 -1.778 -4.072 -2.345 0.301 RESID 36 (G): -0.616 ----- -2.710 -3.484 ----- 0.225 RESID 37 (F): -0.981 ----- -2.781 -2.708 -2.851 -0.028 RESID 38 (A): -0.544 -0.017 -2.598 -2.692 -2.637 0.283 RESID 39 (A): -2.424 0.179 ----- -3.304 -3.335 -0.495 RESID 40 (I): 0.854 ----- -2.947 -3.123 -1.193 -0.803 RESID 41 (V): 0.889 -0.006 -3.778 -2.902 -1.131 -0.283 RESID 42 (A): -1.412 -0.049 -1.977 -2.977 -2.767 0.294 RESID 43 (Y): -0.711 0.311 ----- -2.155 ----- -0.739 RESID 44 (G): 1.268 ----- -3.216 -2.384 ----- -0.303 RESID 45 (L): -1.840 0.062 -1.846 -2.794 -2.744 0.445 RESID 46 (Y): 1.358 ----- ----- -3.207 -3.383 -0.253 RESID 47 (K): 2.527 ----- -2.819 -4.462 -3.084 0.005 RESID 48 (L): -0.195 ----- -0.779 -2.145 -3.045 -0.077 RESID 49 (K): -0.849 -0.163 -0.129 -1.216 -3.323 0.474 RESID 50 (S): -5.604 -0.298 -1.961 -1.787 -2.530 -0.723 RESID 51 (R): -6.150 -0.235 -2.564 -2.976 -3.344 -1.123 RESID 52 (G): -0.167 ----- -2.103 -1.505 ----- -0.283 RESID 53 (N): 0.830 -0.103 -1.495 -2.451 -3.028 -0.176 RESID 54 (T): 0.192 -0.122 -1.437 -2.272 -2.656 -0.184 RESID 55 (K): -1.962 -0.139 -1.861 -2.777 -0.683 -0.212 RESID 56 (M): 0.838 ----- -1.772 -1.661 -5.311 0.193 RESID 57 (S): 2.006 0.160 ----- -2.986 -2.293 -0.483 RESID 58 (I): 1.670 ----- 0.485 -0.722 -2.499 0.048 RESID 60 (L): 1.123 ----- 0.500 1.525 -4.406 0.520 RESID 64 (R): -2.592 -0.071 ----- -5.490 -1.025 -0.577 RESID 65 (V): -0.512 0.226 -3.428 -4.175 -1.869 -0.148 RESID 66 (A): 3.050 0.250 -2.067 -4.471 -2.292 0.406 RESID 68 (Q): -1.363 0.005 ----- -3.994 0.998 -0.487 RESID 69 (G): -0.468 ----- -3.453 -3.536 ----- -0.162 RESID 70 (F): -2.341 -0.456 -3.520 -4.177 -3.220 -0.222 RESID 71 (V): 3.108 0.014 -4.003 -4.539 -2.205 -0.622 RESID 72 (V): -0.041 0.213 -3.330 -4.293 -1.322 -0.532 RESID 73 (G): 0.178 ----- -1.911 -2.804 ----- 0.171 RESID 74 (A): -2.671 ----- -2.808 0.298 -3.418 0.054 RESID 75 (M): 0.071 0.111 ----- -4.303 -6.995 -0.465 RESID 76 (T): -1.693 ----- -2.712 -5.814 -2.389 -0.328 RESID 77 (V): 0.889 -0.059 -1.921 -4.448 -1.438 -0.179 RESID 78 (G): 1.886 ----- -3.785 -3.391 ----- -0.232 RESID 80 (G): 1.134 ----- -3.543 -2.860 ----- 0.170 RESID 81 (Y): 0.950 -0.079 -0.521 0.459 -4.287 0.508 RESID 82 (S): -0.968 -0.072 ----- 0.061 -2.712 0.405 RESID 83 (M): 1.450 ----- -0.185 -3.962 -2.160 0.361 RESID 84 (Y): -1.027 ----- ----- -1.712 -2.111 -0.361 RESID 85 (R): -5.936 ----- -0.151 -1.427 -4.460 0.001 RESID 86 (E): -5.307 -0.449 -0.762 -1.686 -3.351 -0.259 RESID 87 (F): -10.677 -0.350 -1.521 -1.232 -2.866 -1.043 RESID 88 (W): -8.551 ----- ----- -2.568 -3.329 -0.859 RESID 89 (A): 0.457 0.196 -1.897 -2.725 -2.256 -0.641 RESID 90 (K): -2.758 0.189 -3.734 -4.473 -3.205 -0.608 RESID 92 (K): 3.318 0.064 -4.617 -4.719 -2.776 0.199 DATA CS_STAT_INFO N RMS: 2.935 ppm Count: 71 Average Difference: 0.496 +/- 2.914 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 53 Average Difference: -0.003 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 2.837 ppm Count: 61 Average Difference: 2.408 +/- 1.512 ppm DATA CS_STAT_INFO CA RMS: 3.305 ppm Count: 69 Average Difference: 2.944 +/- 1.513 ppm DATA CS_STAT_INFO CB RMS: 3.033 ppm Count: 59 Average Difference: 2.764 +/- 1.257 ppm DATA CS_STAT_INFO HN RMS: 0.422 ppm Count: 71 Average Difference: 0.163 +/- 0.393 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.537 113.537 116.987 -3.450 RESID 3 (T): C 171.570 171.570 174.266 -2.696 RESID 3 (T): CA 59.163 59.163 63.484 -4.321 RESID 3 (T): CB 66.955 66.955 69.584 -2.629 RESID 3 (T): H 7.939 7.939 8.423 -0.484 RESID 4 (D): N 123.654 123.654 120.827 2.827 RESID 4 (D): HA 4.638 4.638 4.735 -0.097 RESID 4 (D): C 173.571 173.571 175.151 -1.580 RESID 4 (D): CA 51.553 51.553 54.077 -2.524 RESID 4 (D): CB 38.343 38.343 42.068 -3.725 RESID 4 (D): H 8.398 8.398 7.862 0.536 RESID 5 (T): N 113.744 113.744 114.869 -1.125 RESID 5 (T): HA 4.287 4.287 4.007 0.280 RESID 5 (T): C 172.510 172.510 173.978 -1.468 RESID 5 (T): CA 58.981 58.981 63.367 -4.386 RESID 5 (T): CB 66.609 66.609 68.039 -1.430 RESID 5 (T): H 7.989 7.989 8.667 -0.678 RESID 6 (G): N 111.570 111.570 110.945 0.625 RESID 6 (G): C 171.199 171.199 173.260 -2.061 RESID 6 (G): CA 42.276 42.276 44.713 -2.437 RESID 6 (G): H 8.257 8.257 8.322 -0.065 RESID 7 (V): N 119.651 119.651 118.688 0.963 RESID 7 (V): HA 3.950 3.950 4.398 -0.448 RESID 7 (V): C 172.797 172.797 174.887 -2.090 RESID 7 (V): CA 59.257 59.257 62.225 -2.968 RESID 7 (V): CB 30.196 30.196 32.947 -2.751 RESID 7 (V): H 7.812 7.812 7.895 -0.083 RESID 8 (S): N 120.560 120.560 116.900 3.660 RESID 8 (S): HA 4.151 4.151 4.148 0.003 RESID 8 (S): C 171.074 171.074 173.080 -2.006 RESID 8 (S): CA 55.087 55.087 60.061 -4.974 RESID 8 (S): CB 60.773 60.773 62.361 -1.588 RESID 8 (S): H 8.267 8.267 8.566 -0.299 RESID 9 (L): N 125.203 125.203 121.248 3.955 RESID 9 (L): HA 4.497 4.497 4.511 -0.014 RESID 9 (L): C 178.103 178.103 174.889 3.214 RESID 9 (L): CA 51.037 51.037 54.253 -3.216 RESID 9 (L): H 8.369 8.369 8.048 0.321 RESID 11 (S): N 116.191 116.191 109.662 6.529 RESID 11 (S): HA 4.368 4.368 4.585 -0.217 RESID 11 (S): C 171.547 171.547 173.489 -1.942 RESID 11 (S): CA 56.798 56.798 57.906 -1.108 RESID 11 (S): CB 61.173 61.173 64.569 -3.396 RESID 11 (S): H 8.137 8.137 7.603 0.534 RESID 13 (E): N 119.076 119.076 119.934 -0.858 RESID 13 (E): C 175.685 175.685 175.369 0.316 RESID 13 (E): CA 54.767 54.767 56.634 -1.867 RESID 13 (E): CB 24.848 24.848 30.294 -5.446 RESID 13 (E): H 8.175 8.175 8.142 0.033 RESID 17 (G): N 107.976 107.976 110.105 -2.129 RESID 17 (G): C 172.237 172.237 176.080 -3.843 RESID 17 (G): CA 44.087 44.087 47.498 -3.411 RESID 17 (G): H 8.465 8.465 8.502 -0.037 RESID 18 (S): N 116.743 116.743 116.083 0.660 RESID 18 (S): HA 4.196 4.196 4.042 0.154 RESID 18 (S): C 170.614 170.614 176.645 -6.031 RESID 18 (S): CA 58.101 58.101 60.946 -2.845 RESID 18 (S): CB 60.283 60.283 63.033 -2.750 RESID 18 (S): H 8.171 8.171 8.306 -0.135 RESID 20 (L): N 120.650 120.650 118.579 2.071 RESID 20 (L): C 175.660 175.660 177.363 -1.703 RESID 20 (L): CA 54.767 54.767 57.337 -2.570 RESID 20 (L): CB 39.241 39.241 42.366 -3.125 RESID 20 (L): H 7.875 7.875 7.864 0.011 RESID 21 (I): N 118.719 118.719 114.967 3.752 RESID 21 (I): C 174.739 174.739 175.569 -0.830 RESID 21 (I): CA 61.345 61.345 61.272 0.073 RESID 21 (I): CB 34.751 34.751 38.452 -3.701 RESID 21 (I): H 7.918 7.918 7.346 0.572 RESID 22 (R): N 119.064 119.064 119.125 -0.061 RESID 22 (R): HA 3.952 3.952 3.994 -0.042 RESID 22 (R): C 176.041 176.041 175.640 0.401 RESID 22 (R): CA 56.525 56.525 56.347 0.178 RESID 22 (R): CB 26.136 26.136 28.822 -2.686 RESID 22 (R): H 7.718 7.718 7.686 0.032 RESID 24 (A): N 124.725 124.725 122.535 2.190 RESID 24 (A): C 173.303 173.303 176.550 -3.247 RESID 24 (A): CA 47.884 47.884 52.385 -4.501 RESID 24 (A): CB 15.313 15.313 17.160 -1.847 RESID 24 (A): H 7.485 7.485 8.457 -0.972 RESID 29 (F): N 122.535 122.535 123.490 -0.955 RESID 29 (F): HA 4.316 4.316 4.471 -0.155 RESID 29 (F): C 173.309 173.309 177.388 -4.079 RESID 29 (F): CA 56.646 56.646 60.071 -3.425 RESID 29 (F): CB 35.970 35.970 39.222 -3.252 RESID 29 (F): H 8.155 8.155 8.984 -0.829 RESID 30 (V): N 118.906 118.906 122.181 -3.275 RESID 30 (V): C 172.935 172.935 175.571 -2.636 RESID 30 (V): CB 26.970 26.970 29.452 -2.482 RESID 30 (V): H 7.676 7.676 8.372 -0.696 RESID 32 (V): N 118.717 118.717 119.479 -0.762 RESID 32 (V): C 174.458 174.458 177.889 -3.431 RESID 32 (V): CA 60.527 60.527 66.105 -5.578 RESID 32 (V): CB 29.298 29.298 31.226 -1.927 RESID 32 (V): H 7.651 7.651 7.688 -0.037 RESID 33 (G): N 110.345 110.345 107.935 2.410 RESID 33 (G): C 172.161 172.161 176.846 -4.685 RESID 33 (G): CA 42.882 42.882 47.383 -4.502 RESID 33 (G): H 8.280 8.280 8.752 -0.472 RESID 34 (I): N 120.401 120.401 123.271 -2.870 RESID 34 (I): C 172.023 172.023 178.105 -6.082 RESID 34 (I): CB 35.007 35.007 36.646 -1.639 RESID 34 (I): H 8.186 8.186 8.225 -0.039 RESID 35 (A): N 124.525 124.525 121.407 3.118 RESID 35 (A): HA 3.791 3.791 4.099 -0.308 RESID 35 (A): C 177.792 177.792 179.776 -1.984 RESID 35 (A): CA 51.553 51.553 55.565 -4.012 RESID 35 (A): CB 15.441 15.441 18.063 -2.622 RESID 35 (A): H 8.303 8.303 8.123 0.180 RESID 36 (G): N 107.031 107.031 107.922 -0.891 RESID 36 (G): C 173.045 173.045 175.869 -2.824 RESID 36 (G): CA 43.657 43.657 47.156 -3.499 RESID 36 (G): H 8.216 8.216 7.999 0.217 RESID 37 (F): N 122.323 122.323 123.313 -0.990 RESID 37 (F): C 174.383 174.383 177.294 -2.911 RESID 37 (F): CA 58.192 58.192 61.461 -3.269 RESID 37 (F): CB 36.162 36.162 39.016 -2.854 RESID 37 (F): H 8.136 8.136 8.597 -0.461 RESID 38 (A): N 121.349 121.349 121.617 -0.268 RESID 38 (A): HA 3.855 3.855 3.885 -0.030 RESID 38 (A): C 176.706 176.706 179.427 -2.721 RESID 38 (A): CA 52.614 52.614 55.413 -2.799 RESID 38 (A): CB 15.249 15.249 17.906 -2.657 RESID 38 (A): H 8.548 8.548 8.351 0.197 RESID 39 (A): N 119.651 119.651 121.940 -2.289 RESID 39 (A): HA 4.123 4.123 3.989 0.134 RESID 39 (A): CA 51.826 51.826 55.191 -3.365 RESID 39 (A): CB 14.864 14.864 18.309 -3.445 RESID 39 (A): H 7.817 7.817 8.495 -0.678 RESID 40 (I): N 120.010 120.010 119.511 0.499 RESID 40 (I): C 175.282 175.282 178.257 -2.975 RESID 40 (I): CA 61.558 61.558 64.041 -2.483 RESID 40 (I): CB 35.264 35.264 36.173 -0.909 RESID 40 (I): H 7.678 7.678 8.545 -0.867 RESID 41 (V): N 121.134 121.134 119.697 1.437 RESID 41 (V): HA 3.469 3.469 3.471 -0.002 RESID 41 (V): C 174.825 174.825 178.133 -3.308 RESID 41 (V): CA 63.741 63.741 66.553 -2.812 RESID 41 (V): CB 29.490 29.490 30.312 -0.822 RESID 41 (V): H 7.930 7.930 8.364 -0.434 RESID 42 (A): N 121.239 121.239 122.496 -1.257 RESID 42 (A): HA 3.949 3.949 3.995 -0.047 RESID 42 (A): C 177.342 177.342 179.348 -2.006 RESID 42 (A): CA 52.371 52.371 55.357 -2.986 RESID 42 (A): CB 15.185 15.185 18.011 -2.825 RESID 42 (A): H 8.255 8.255 7.973 0.282 RESID 43 (Y): N 119.612 119.612 120.033 -0.421 RESID 43 (Y): HA 4.303 4.303 3.977 0.326 RESID 43 (Y): CA 58.253 58.253 61.943 -3.690 RESID 43 (Y): H 8.054 8.054 8.803 -0.749 RESID 44 (G): N 107.490 107.490 107.088 0.402 RESID 44 (G): C 172.495 172.495 176.011 -3.516 RESID 44 (G): CA 44.669 44.669 47.195 -2.526 RESID 44 (G): H 8.580 8.580 8.982 -0.402 RESID 45 (L): N 121.710 121.710 123.591 -1.881 RESID 45 (L): HA 3.995 3.995 3.979 0.016 RESID 45 (L): C 176.065 176.065 178.830 -2.765 RESID 45 (L): CA 54.948 54.948 57.868 -2.920 RESID 45 (L): CB 39.306 39.306 41.101 -1.795 RESID 45 (L): H 8.597 8.597 8.400 0.197 RESID 46 (Y): N 120.296 120.296 118.789 1.507 RESID 46 (Y): CA 57.910 57.910 60.980 -3.070 RESID 46 (Y): CB 35.136 35.136 38.445 -3.309 RESID 46 (Y): H 8.083 8.083 8.425 -0.342 RESID 47 (K): N 120.538 120.538 118.352 2.186 RESID 47 (K): C 176.556 176.556 178.573 -2.017 RESID 47 (K): CA 54.554 54.554 59.267 -4.713 RESID 47 (K): CB 29.362 29.362 32.651 -3.289 RESID 47 (K): H 8.118 8.118 8.259 -0.141 RESID 48 (L): N 120.392 120.392 119.583 0.809 RESID 48 (L): C 176.151 176.151 176.673 -0.522 RESID 48 (L): CA 55.279 55.279 57.762 -2.483 RESID 48 (L): CB 39.241 39.241 42.244 -3.003 RESID 48 (L): H 8.090 8.090 8.014 0.076 RESID 49 (K): N 118.795 118.795 118.571 0.224 RESID 49 (K): HA 3.995 3.995 4.161 -0.166 RESID 49 (K): C 175.464 175.464 175.688 -0.224 RESID 49 (K): CA 55.434 55.434 57.041 -1.607 RESID 49 (K): CB 29.490 29.490 32.728 -3.238 RESID 49 (K): H 8.016 8.016 7.808 0.208 RESID 50 (S): N 114.169 114.169 118.895 -4.726 RESID 50 (S): HA 4.262 4.262 4.543 -0.281 RESID 50 (S): C 172.273 172.273 174.294 -2.021 RESID 50 (S): CA 56.555 56.555 58.443 -1.888 RESID 50 (S): CB 60.540 60.540 63.177 -2.637 RESID 50 (S): H 7.709 7.709 8.611 -0.902 RESID 51 (R): N 121.428 121.428 127.622 -6.194 RESID 51 (R): HA 4.270 4.270 4.432 -0.162 RESID 51 (R): C 174.261 174.261 174.641 -0.380 RESID 51 (R): CA 53.493 53.493 56.438 -2.945 RESID 51 (R): CB 27.566 27.566 30.631 -3.065 RESID 51 (R): H 7.574 7.574 8.658 -1.084 RESID 52 (G): N 108.289 108.289 110.914 -2.625 RESID 52 (G): C 171.069 171.069 172.616 -1.547 RESID 52 (G): CA 42.594 42.594 44.701 -2.107 RESID 52 (G): H 8.082 8.082 7.851 0.231 RESID 53 (N): N 118.991 118.991 119.351 -0.360 RESID 53 (N): HA 4.738 4.738 5.050 -0.312 RESID 53 (N): C 172.785 172.785 174.494 -1.709 RESID 53 (N): CA 50.401 50.401 53.414 -3.013 RESID 53 (N): CB 36.162 36.162 39.171 -3.009 RESID 53 (N): H 8.219 8.219 8.468 -0.249 RESID 54 (T): N 115.734 115.734 117.777 -2.043 RESID 54 (T): HA 4.196 4.196 4.482 -0.286 RESID 54 (T): C 171.744 171.744 173.547 -1.803 RESID 54 (T): CA 59.678 59.678 62.582 -2.904 RESID 54 (T): CB 66.891 66.891 70.440 -3.549 RESID 54 (T): H 8.059 8.059 8.388 -0.329 RESID 55 (K): N 123.495 123.495 128.948 -5.453 RESID 55 (K): HA 4.220 4.220 4.489 -0.269 RESID 55 (K): C 173.959 173.959 175.607 -1.648 RESID 55 (K): CA 54.253 54.253 56.260 -2.007 RESID 55 (K): CB 29.875 29.875 32.153 -2.278 RESID 55 (K): H 8.303 8.303 8.729 -0.426 RESID 56 (M): N 121.473 121.473 124.760 -3.287 RESID 56 (M): C 173.045 173.045 173.815 -0.770 RESID 56 (M): CA 53.129 53.129 56.218 -3.089 RESID 56 (M): CB 30.153 30.153 33.974 -3.821 RESID 56 (M): H 8.209 8.209 8.543 -0.334 RESID 57 (S): N 116.897 116.897 119.611 -2.714 RESID 57 (S): HA 4.413 4.413 4.726 -0.313 RESID 57 (S): CA 55.464 55.464 57.821 -2.357 RESID 57 (S): CB 60.698 60.698 63.775 -3.077 RESID 57 (S): H 7.974 7.974 8.257 -0.283 RESID 58 (I): N 122.373 122.373 123.864 -1.491 RESID 58 (I): C 176.409 176.409 177.110 -0.701 RESID 58 (I): CA 61.181 61.181 61.893 -0.712 RESID 58 (I): CB 35.970 35.970 38.502 -2.533 RESID 58 (I): H 8.055 8.055 8.350 -0.295 RESID 60 (L): N 121.281 121.281 119.490 1.791 RESID 60 (L): C 176.151 176.151 175.745 0.406 RESID 60 (L): CA 55.646 55.646 54.092 1.554 RESID 60 (L): CB 39.370 39.370 42.296 -2.926 RESID 60 (L): H 8.104 8.104 7.812 0.292 RESID 64 (R): N 121.168 121.168 117.225 3.943 RESID 64 (R): HA 4.241 4.241 3.796 0.445 RESID 64 (R): CA 53.227 53.227 59.118 -5.891 RESID 64 (R): CB 29.555 29.555 28.261 1.294 RESID 64 (R): H 8.194 8.194 8.487 -0.293 RESID 65 (V): N 119.295 119.295 118.885 0.410 RESID 65 (V): HA 3.877 3.877 3.715 0.162 RESID 65 (V): C 174.347 174.347 177.487 -3.140 RESID 65 (V): CA 62.015 62.015 65.343 -3.328 RESID 65 (V): CB 29.362 29.362 30.669 -1.307 RESID 65 (V): H 7.979 7.979 8.454 -0.475 RESID 66 (A): N 124.247 124.247 124.313 -0.066 RESID 66 (A): HA 4.220 4.220 3.990 0.230 RESID 66 (A): C 177.256 177.256 179.373 -2.117 RESID 66 (A): CA 50.825 50.825 55.433 -4.608 RESID 66 (A): CB 15.762 15.762 17.893 -2.131 RESID 66 (A): H 8.008 8.008 8.380 -0.372 RESID 68 (Q): N 117.231 117.231 118.608 -1.377 RESID 68 (Q): HA 4.123 4.123 4.124 -0.001 RESID 68 (Q): CA 54.888 54.888 58.835 -3.947 RESID 68 (Q): CB 29.811 29.811 28.419 1.392 RESID 68 (Q): H 8.135 8.135 7.634 0.501 RESID 69 (G): N 107.387 107.387 108.442 -1.055 RESID 69 (G): C 172.710 172.710 176.004 -3.294 RESID 69 (G): CA 43.454 43.454 47.136 -3.682 RESID 69 (G): H 8.173 8.173 8.407 -0.234 RESID 70 (F): N 121.437 121.437 123.118 -1.681 RESID 70 (F): HA 3.834 3.834 4.232 -0.398 RESID 70 (F): C 173.909 173.909 177.478 -3.569 RESID 70 (F): CA 57.222 57.222 61.294 -4.072 RESID 70 (F): CB 36.483 36.483 39.369 -2.886 RESID 70 (F): H 7.987 7.987 8.329 -0.342 RESID 71 (V): N 120.458 120.458 119.139 1.319 RESID 71 (V): HA 3.748 3.748 3.748 -0.000 RESID 71 (V): C 173.909 173.909 178.005 -4.096 RESID 71 (V): CA 62.225 62.225 66.063 -3.838 RESID 71 (V): CB 29.298 29.298 30.976 -1.678 RESID 71 (V): H 7.871 7.871 8.347 -0.476 RESID 72 (V): N 121.160 121.160 120.198 0.962 RESID 72 (V): HA 3.941 3.941 3.535 0.406 RESID 72 (V): C 175.295 175.295 177.879 -2.584 RESID 72 (V): CA 62.507 62.507 67.001 -4.494 RESID 72 (V): CB 29.490 29.490 31.326 -1.836 RESID 72 (V): H 8.081 8.081 8.543 -0.462 RESID 73 (G): N 108.146 108.146 106.518 1.628 RESID 73 (G): C 173.512 173.512 175.417 -1.905 RESID 73 (G): CA 44.374 44.374 47.342 -2.968 RESID 73 (G): H 8.283 8.283 8.312 -0.029 RESID 74 (A): N 121.955 121.955 124.982 -3.027 RESID 74 (A): C 176.781 176.781 179.433 -2.652 RESID 74 (A): CA 55.282 55.282 55.126 0.156 RESID 74 (A): CB 14.919 14.919 18.226 -3.307 RESID 74 (A): H 8.117 8.117 8.049 0.068 RESID 75 (M): N 117.534 117.534 118.174 -0.640 RESID 75 (M): HA 4.270 4.270 3.971 0.299 RESID 75 (M): CA 54.979 54.979 59.307 -4.328 RESID 75 (M): CB 25.641 25.641 32.689 -7.048 RESID 75 (M): H 8.167 8.167 8.788 -0.621 RESID 76 (T): N 115.495 115.495 116.301 -0.806 RESID 76 (T): C 173.959 173.959 176.878 -2.919 RESID 76 (T): CA 62.073 62.073 67.672 -5.599 RESID 76 (T): CB 66.155 66.155 68.550 -2.395 RESID 76 (T): H 7.870 7.870 8.316 -0.446 RESID 77 (V): N 120.223 120.223 121.422 -1.199 RESID 77 (V): HA 3.752 3.752 3.528 0.224 RESID 77 (V): C 175.956 175.956 178.064 -2.108 RESID 77 (V): CA 61.921 61.921 66.971 -5.050 RESID 77 (V): CB 29.234 29.234 31.388 -2.154 RESID 77 (V): H 8.030 8.030 8.138 -0.108 RESID 78 (G): N 110.572 110.572 107.490 3.082 RESID 78 (G): C 172.247 172.247 176.130 -3.883 RESID 78 (G): CA 44.117 44.117 47.416 -3.299 RESID 78 (G): H 8.236 8.236 8.084 0.152 RESID 80 (G): N 108.176 108.176 106.754 1.422 RESID 80 (G): C 172.088 172.088 176.175 -4.087 RESID 80 (G): CA 44.152 44.152 46.978 -2.826 RESID 80 (G): H 8.333 8.333 8.216 0.117 RESID 81 (Y): N 121.820 121.820 120.652 1.168 RESID 81 (Y): HA 4.368 4.368 4.332 0.036 RESID 81 (Y): C 174.645 174.645 176.244 -1.599 RESID 81 (Y): CA 57.920 57.920 60.232 -2.312 RESID 81 (Y): CB 35.521 35.521 39.092 -3.571 RESID 81 (Y): H 8.430 8.430 8.002 0.428 RESID 82 (S): N 115.592 115.592 115.422 0.170 RESID 82 (S): HA 4.048 4.048 4.714 -0.666 RESID 82 (S): CA 58.647 58.647 57.639 1.008 RESID 82 (S): CB 59.258 59.258 63.315 -4.057 RESID 82 (S): H 8.238 8.238 7.626 0.612 RESID 83 (M): N 120.864 120.864 120.408 0.456 RESID 83 (M): C 174.629 174.629 173.419 1.210 RESID 83 (M): CA 53.069 53.069 55.248 -2.179 RESID 83 (M): CB 29.747 29.747 35.104 -5.357 RESID 83 (M): H 8.165 8.165 7.645 0.520 RESID 84 (Y): N 120.529 120.529 121.200 -0.671 RESID 84 (Y): CA 57.837 57.837 58.432 -0.595 RESID 84 (Y): CB 35.777 35.777 38.264 -2.487 RESID 84 (Y): H 8.073 8.073 8.699 -0.626 RESID 85 (R): N 118.716 118.716 124.887 -6.171 RESID 85 (R): C 175.108 175.108 175.559 -0.451 RESID 85 (R): CA 55.130 55.130 55.928 -0.798 RESID 85 (R): CB 27.373 27.373 30.016 -2.643 RESID 85 (R): H 8.040 8.040 8.320 -0.280 RESID 86 (E): N 117.656 117.656 120.512 -2.856 RESID 86 (E): HA 3.909 3.909 3.920 -0.011 RESID 86 (E): C 174.727 174.727 175.853 -1.126 RESID 86 (E): CA 54.585 54.585 58.885 -4.300 RESID 86 (E): CB 26.283 26.283 29.921 -3.638 RESID 86 (E): H 7.879 7.879 8.417 -0.538 RESID 87 (F): N 116.747 116.747 112.812 3.935 RESID 87 (F): HA 4.391 4.391 4.858 -0.467 RESID 87 (F): C 173.328 173.328 174.556 -1.228 RESID 87 (F): CA 56.677 56.677 55.910 0.767 RESID 87 (F): CB 36.740 36.740 38.328 -1.589 RESID 87 (F): H 7.783 7.783 6.913 0.870 RESID 88 (W): N 118.843 118.843 120.280 -1.437 RESID 88 (W): CA 55.279 55.279 57.955 -2.676 RESID 88 (W): CB 27.215 27.215 28.843 -1.628 RESID 88 (W): H 7.658 7.658 7.707 -0.049 RESID 89 (A): N 123.538 123.538 122.194 1.344 RESID 89 (A): HA 4.220 4.220 4.534 -0.314 RESID 89 (A): C 174.175 174.175 176.090 -1.915 RESID 89 (A): CA 49.442 49.442 52.230 -2.788 RESID 89 (A): CB 16.211 16.211 19.907 -3.696 RESID 89 (A): H 7.504 7.504 8.348 -0.844 RESID 90 (K): N 122.026 122.026 120.742 1.284 RESID 90 (K): HA 4.456 4.456 4.224 0.232 RESID 90 (K): C 171.953 171.953 174.014 -2.061 RESID 90 (K): CA 51.189 51.189 56.035 -4.846 RESID 90 (K): CB 29.426 29.426 32.542 -3.116 RESID 90 (K): H 7.772 7.772 8.380 -0.608 RESID 92 (K): N 124.096 124.096 122.017 2.079 RESID 92 (K): HA 4.348 4.348 4.435 -0.087 RESID 92 (K): C 171.437 171.437 174.407 -2.970 RESID 92 (K): CA 51.110 51.110 56.562 -5.452 RESID 92 (K): CB 29.362 29.362 32.358 -2.996 RESID 92 (K): H 8.274 8.274 8.870 -0.596 N HA C CA CB H RESID 4 (D): 2.827 -0.097 -1.580 -2.524 -3.725 0.536 RESID 5 (T): -1.125 0.280 -1.468 -4.386 -1.430 -0.678 RESID 6 (G): 0.625 ----- -2.061 -2.437 ----- -0.065 RESID 7 (V): 0.963 -0.448 -2.090 -2.968 -2.751 -0.083 RESID 8 (S): 3.660 0.003 -2.006 -4.974 -1.588 -0.299 RESID 9 (L): 3.955 -0.014 3.214 -3.216 ----- 0.321 RESID 11 (S): 6.529 -0.217 -1.942 -1.108 -3.396 0.534 RESID 13 (E): -0.858 ----- 0.316 -1.867 -5.446 0.033 RESID 17 (G): -2.129 ----- -3.843 -3.411 ----- -0.037 RESID 18 (S): 0.660 0.154 -6.031 -2.845 -2.750 -0.135 RESID 20 (L): 2.071 ----- -1.703 -2.570 -3.125 0.011 RESID 21 (I): 3.752 ----- -0.830 0.073 -3.701 0.572 RESID 22 (R): -0.061 -0.042 0.401 0.178 -2.686 0.032 RESID 24 (A): 2.190 ----- -3.247 -4.501 -1.847 -0.972 RESID 29 (F): -0.955 -0.155 -4.079 -3.425 -3.252 -0.829 RESID 30 (V): -3.275 ----- -2.636 ----- -2.482 -0.696 RESID 32 (V): -0.762 ----- -3.431 -5.578 -1.927 -0.037 RESID 33 (G): 2.410 ----- -4.685 -4.502 ----- -0.472 RESID 34 (I): -2.870 ----- -6.082 ----- -1.639 -0.039 RESID 35 (A): 3.118 -0.308 -1.984 -4.012 -2.622 0.180 RESID 36 (G): -0.891 ----- -2.824 -3.499 ----- 0.217 RESID 37 (F): -0.990 ----- -2.911 -3.269 -2.854 -0.461 RESID 38 (A): -0.268 -0.030 -2.721 -2.799 -2.657 0.197 RESID 39 (A): -2.289 0.134 ----- -3.365 -3.445 -0.678 RESID 40 (I): 0.499 ----- -2.975 -2.483 -0.909 -0.867 RESID 41 (V): 1.437 -0.002 -3.308 -2.812 -0.822 -0.434 RESID 42 (A): -1.257 -0.047 -2.006 -2.986 -2.825 0.282 RESID 43 (Y): -0.421 0.326 ----- -3.690 ----- -0.749 RESID 44 (G): 0.402 ----- -3.516 -2.526 ----- -0.402 RESID 45 (L): -1.881 0.016 -2.765 -2.920 -1.795 0.197 RESID 46 (Y): 1.507 ----- ----- -3.070 -3.309 -0.342 RESID 47 (K): 2.186 ----- -2.017 -4.713 -3.289 -0.141 RESID 48 (L): 0.809 ----- -0.522 -2.483 -3.003 0.076 RESID 49 (K): 0.224 -0.166 -0.224 -1.607 -3.238 0.208 RESID 50 (S): -4.726 -0.281 -2.021 -1.888 -2.637 -0.902 RESID 51 (R): -6.194 -0.162 -0.380 -2.945 -3.065 -1.084 RESID 52 (G): -2.625 ----- -1.547 -2.107 ----- 0.231 RESID 53 (N): -0.360 -0.312 -1.709 -3.013 -3.009 -0.249 RESID 54 (T): -2.043 -0.286 -1.803 -2.904 -3.549 -0.329 RESID 55 (K): -5.453 -0.269 -1.648 -2.007 -2.278 -0.426 RESID 56 (M): -3.287 ----- -0.770 -3.089 -3.821 -0.334 RESID 57 (S): -2.714 -0.313 ----- -2.357 -3.077 -0.283 RESID 58 (I): -1.491 ----- -0.701 -0.712 -2.533 -0.295 RESID 60 (L): 1.791 ----- 0.406 1.554 -2.926 0.292 RESID 64 (R): 3.943 0.445 ----- -5.891 1.294 -0.293 RESID 65 (V): 0.410 0.162 -3.140 -3.328 -1.307 -0.475 RESID 66 (A): -0.066 0.230 -2.117 -4.608 -2.131 -0.372 RESID 68 (Q): -1.377 -0.001 ----- -3.947 1.392 0.501 RESID 69 (G): -1.055 ----- -3.294 -3.682 ----- -0.234 RESID 70 (F): -1.681 -0.398 -3.569 -4.072 -2.886 -0.342 RESID 71 (V): 1.319 -0.000 -4.096 -3.838 -1.678 -0.476 RESID 72 (V): 0.962 0.406 -2.584 -4.494 -1.836 -0.462 RESID 73 (G): 1.628 ----- -1.905 -2.968 ----- -0.029 RESID 74 (A): -3.027 ----- -2.652 0.156 -3.307 0.068 RESID 75 (M): -0.640 0.299 ----- -4.328 -7.048 -0.621 RESID 76 (T): -0.806 ----- -2.919 -5.599 -2.395 -0.446 RESID 77 (V): -1.199 0.224 -2.108 -5.050 -2.154 -0.108 RESID 78 (G): 3.082 ----- -3.883 -3.299 ----- 0.152 RESID 80 (G): 1.422 ----- -4.087 -2.826 ----- 0.117 RESID 81 (Y): 1.168 0.036 -1.599 -2.312 -3.571 0.428 RESID 82 (S): 0.170 -0.666 ----- 1.008 -4.057 0.612 RESID 83 (M): 0.456 ----- 1.210 -2.179 -5.357 0.520 RESID 84 (Y): -0.671 ----- ----- -0.595 -2.487 -0.626 RESID 85 (R): -6.171 ----- -0.451 -0.798 -2.643 -0.280 RESID 86 (E): -2.856 -0.011 -1.126 -4.300 -3.638 -0.538 RESID 87 (F): 3.935 -0.467 -1.228 0.767 -1.589 0.870 RESID 88 (W): -1.437 ----- ----- -2.676 -1.628 -0.049 RESID 89 (A): 1.344 -0.314 -1.915 -2.788 -3.696 -0.844 RESID 90 (K): 1.284 0.232 -2.061 -4.846 -3.116 -0.608 RESID 92 (K): 2.079 -0.087 -2.970 -5.452 -2.996 -0.596 DATA CS_STAT_INFO N RMS: 2.462 ppm Count: 71 Average Difference: 0.120 +/- 2.477 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 53 Average Difference: -0.005 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 2.661 ppm Count: 61 Average Difference: 2.146 +/- 1.585 ppm DATA CS_STAT_INFO CA RMS: 3.330 ppm Count: 69 Average Difference: 2.928 +/- 1.598 ppm DATA CS_STAT_INFO CB RMS: 2.987 ppm Count: 59 Average Difference: 2.693 +/- 1.303 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 71 Average Difference: 0.183 +/- 0.431 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.537 113.537 121.265 -7.728 RESID 3 (T): C 171.570 171.570 173.834 -2.264 RESID 3 (T): CA 59.163 59.163 64.545 -5.382 RESID 3 (T): CB 66.955 66.955 69.412 -2.457 RESID 3 (T): H 7.939 7.939 8.303 -0.364 RESID 4 (D): N 123.654 123.654 115.683 7.971 RESID 4 (D): HA 4.638 4.638 4.707 -0.069 RESID 4 (D): C 173.571 173.571 176.157 -2.586 RESID 4 (D): CA 51.553 51.553 53.582 -2.029 RESID 4 (D): CB 38.343 38.343 40.968 -2.625 RESID 4 (D): H 8.398 8.398 7.939 0.459 RESID 5 (T): N 113.744 113.744 116.325 -2.581 RESID 5 (T): HA 4.287 4.287 4.087 0.200 RESID 5 (T): C 172.510 172.510 175.810 -3.300 RESID 5 (T): CA 58.981 58.981 64.601 -5.620 RESID 5 (T): CB 66.609 66.609 69.098 -2.489 RESID 5 (T): H 7.989 7.989 8.383 -0.394 RESID 6 (G): N 111.570 111.570 109.918 1.652 RESID 6 (G): C 171.199 171.199 173.862 -2.663 RESID 6 (G): CA 42.276 42.276 44.827 -2.551 RESID 6 (G): H 8.257 8.257 8.005 0.252 RESID 7 (V): N 119.651 119.651 118.682 0.969 RESID 7 (V): HA 3.950 3.950 3.768 0.182 RESID 7 (V): C 172.797 172.797 174.628 -1.831 RESID 7 (V): CA 59.257 59.257 62.999 -3.742 RESID 7 (V): CB 30.196 30.196 32.164 -1.968 RESID 7 (V): H 7.812 7.812 8.035 -0.223 RESID 8 (S): N 120.560 120.560 118.961 1.599 RESID 8 (S): HA 4.151 4.151 4.619 -0.468 RESID 8 (S): C 171.074 171.074 174.056 -2.982 RESID 8 (S): CA 55.087 55.087 57.084 -1.997 RESID 8 (S): CB 60.773 60.773 64.419 -3.646 RESID 8 (S): H 8.267 8.267 7.911 0.356 RESID 9 (L): N 125.203 125.203 123.081 2.122 RESID 9 (L): HA 4.497 4.497 4.378 0.119 RESID 9 (L): C 178.103 178.103 176.204 1.899 RESID 9 (L): CA 51.037 51.037 54.165 -3.128 RESID 9 (L): H 8.369 8.369 8.484 -0.115 RESID 11 (S): N 116.191 116.191 116.117 0.074 RESID 11 (S): HA 4.368 4.368 4.470 -0.102 RESID 11 (S): C 171.547 171.547 174.401 -2.854 RESID 11 (S): CA 56.798 56.798 58.947 -2.149 RESID 11 (S): CB 61.173 61.173 63.279 -2.106 RESID 11 (S): H 8.137 8.137 8.634 -0.497 RESID 13 (E): N 119.076 119.076 118.569 0.507 RESID 13 (E): C 175.685 175.685 175.042 0.643 RESID 13 (E): CA 54.767 54.767 57.318 -2.551 RESID 13 (E): CB 24.848 24.848 28.518 -3.670 RESID 13 (E): H 8.175 8.175 8.802 -0.627 RESID 17 (G): N 107.976 107.976 113.344 -5.368 RESID 17 (G): C 172.237 172.237 175.684 -3.447 RESID 17 (G): CA 44.087 44.087 46.885 -2.798 RESID 17 (G): H 8.465 8.465 8.688 -0.223 RESID 18 (S): N 116.743 116.743 115.832 0.911 RESID 18 (S): HA 4.196 4.196 4.126 0.070 RESID 18 (S): C 170.614 170.614 176.853 -6.239 RESID 18 (S): CA 58.101 58.101 61.415 -3.314 RESID 18 (S): CB 60.283 60.283 62.994 -2.711 RESID 18 (S): H 8.171 8.171 8.228 -0.057 RESID 20 (L): N 120.650 120.650 118.335 2.315 RESID 20 (L): C 175.660 175.660 178.072 -2.412 RESID 20 (L): CA 54.767 54.767 57.508 -2.741 RESID 20 (L): CB 39.241 39.241 42.198 -2.957 RESID 20 (L): H 7.875 7.875 7.928 -0.053 RESID 21 (I): N 118.719 118.719 117.584 1.135 RESID 21 (I): C 174.739 174.739 177.613 -2.874 RESID 21 (I): CA 61.345 61.345 63.176 -1.831 RESID 21 (I): CB 34.751 34.751 37.942 -3.191 RESID 21 (I): H 7.918 7.918 7.540 0.378 RESID 22 (R): N 119.064 119.064 119.822 -0.758 RESID 22 (R): HA 3.952 3.952 4.097 -0.145 RESID 22 (R): C 176.041 176.041 178.256 -2.215 RESID 22 (R): CA 56.525 56.525 58.450 -1.925 RESID 22 (R): CB 26.136 26.136 29.814 -3.678 RESID 22 (R): H 7.718 7.718 7.919 -0.201 RESID 24 (A): N 124.725 124.725 119.793 4.932 RESID 24 (A): C 173.303 173.303 175.948 -2.645 RESID 24 (A): CA 47.884 47.884 51.690 -3.806 RESID 24 (A): CB 15.313 15.313 20.276 -4.963 RESID 24 (A): H 7.485 7.485 8.144 -0.659 RESID 29 (F): N 122.535 122.535 116.573 5.962 RESID 29 (F): HA 4.316 4.316 4.551 -0.235 RESID 29 (F): C 173.309 173.309 177.474 -4.165 RESID 29 (F): CA 56.646 56.646 59.334 -2.688 RESID 29 (F): CB 35.970 35.970 39.110 -3.140 RESID 29 (F): H 8.155 8.155 8.342 -0.187 RESID 30 (V): N 118.906 118.906 121.694 -2.788 RESID 30 (V): C 172.935 172.935 175.340 -2.405 RESID 30 (V): CB 26.970 26.970 30.013 -3.043 RESID 30 (V): H 7.676 7.676 8.241 -0.565 RESID 32 (V): N 118.717 118.717 119.896 -1.179 RESID 32 (V): C 174.458 174.458 177.958 -3.500 RESID 32 (V): CA 60.527 60.527 67.063 -6.536 RESID 32 (V): CB 29.298 29.298 31.357 -2.059 RESID 32 (V): H 7.651 7.651 7.605 0.046 RESID 33 (G): N 110.345 110.345 107.428 2.917 RESID 33 (G): C 172.161 172.161 177.085 -4.924 RESID 33 (G): CA 42.882 42.882 47.161 -4.279 RESID 33 (G): H 8.280 8.280 8.670 -0.390 RESID 34 (I): N 120.401 120.401 123.570 -3.169 RESID 34 (I): C 172.023 172.023 178.007 -5.984 RESID 34 (I): CB 35.007 35.007 37.108 -2.101 RESID 34 (I): H 8.186 8.186 8.145 0.041 RESID 35 (A): N 124.525 124.525 121.071 3.454 RESID 35 (A): HA 3.791 3.791 4.139 -0.348 RESID 35 (A): C 177.792 177.792 179.708 -1.916 RESID 35 (A): CA 51.553 51.553 55.520 -3.967 RESID 35 (A): CB 15.441 15.441 18.149 -2.708 RESID 35 (A): H 8.303 8.303 8.149 0.154 RESID 36 (G): N 107.031 107.031 107.880 -0.849 RESID 36 (G): C 173.045 173.045 175.799 -2.754 RESID 36 (G): CA 43.657 43.657 47.242 -3.585 RESID 36 (G): H 8.216 8.216 8.150 0.066 RESID 37 (F): N 122.323 122.323 123.330 -1.007 RESID 37 (F): C 174.383 174.383 177.046 -2.663 RESID 37 (F): CA 58.192 58.192 60.592 -2.400 RESID 37 (F): CB 36.162 36.162 39.034 -2.872 RESID 37 (F): H 8.136 8.136 8.430 -0.294 RESID 38 (A): N 121.349 121.349 122.040 -0.691 RESID 38 (A): HA 3.855 3.855 3.796 0.059 RESID 38 (A): C 176.706 176.706 179.338 -2.632 RESID 38 (A): CA 52.614 52.614 55.308 -2.694 RESID 38 (A): CB 15.249 15.249 17.856 -2.607 RESID 38 (A): H 8.548 8.548 8.265 0.283 RESID 39 (A): N 119.651 119.651 121.978 -2.327 RESID 39 (A): HA 4.123 4.123 3.987 0.136 RESID 39 (A): CA 51.826 51.826 55.155 -3.329 RESID 39 (A): CB 14.864 14.864 18.312 -3.449 RESID 39 (A): H 7.817 7.817 8.346 -0.529 RESID 40 (I): N 120.010 120.010 119.195 0.815 RESID 40 (I): C 175.282 175.282 178.254 -2.972 RESID 40 (I): CA 61.558 61.558 64.577 -3.019 RESID 40 (I): CB 35.264 35.264 36.635 -1.371 RESID 40 (I): H 7.678 7.678 8.427 -0.749 RESID 41 (V): N 121.134 121.134 119.973 1.161 RESID 41 (V): HA 3.469 3.469 3.638 -0.169 RESID 41 (V): C 174.825 174.825 178.393 -3.568 RESID 41 (V): CA 63.741 63.741 66.854 -3.113 RESID 41 (V): CB 29.490 29.490 30.858 -1.368 RESID 41 (V): H 7.930 7.930 8.196 -0.266 RESID 42 (A): N 121.239 121.239 122.703 -1.464 RESID 42 (A): HA 3.949 3.949 3.961 -0.012 RESID 42 (A): C 177.342 177.342 179.286 -1.944 RESID 42 (A): CA 52.371 52.371 55.361 -2.990 RESID 42 (A): CB 15.185 15.185 17.789 -2.604 RESID 42 (A): H 8.255 8.255 7.925 0.330 RESID 43 (Y): N 119.612 119.612 119.332 0.280 RESID 43 (Y): HA 4.303 4.303 3.950 0.353 RESID 43 (Y): CA 58.253 58.253 61.951 -3.698 RESID 43 (Y): H 8.054 8.054 8.760 -0.706 RESID 44 (G): N 107.490 107.490 106.948 0.542 RESID 44 (G): C 172.495 172.495 175.720 -3.225 RESID 44 (G): CA 44.669 44.669 47.071 -2.402 RESID 44 (G): H 8.580 8.580 8.569 0.011 RESID 45 (L): N 121.710 121.710 123.408 -1.698 RESID 45 (L): HA 3.995 3.995 3.883 0.112 RESID 45 (L): C 176.065 176.065 178.996 -2.931 RESID 45 (L): CA 54.948 54.948 58.268 -3.320 RESID 45 (L): CB 39.306 39.306 42.239 -2.933 RESID 45 (L): H 8.597 8.597 8.366 0.231 RESID 46 (Y): N 120.296 120.296 117.448 2.848 RESID 46 (Y): CA 57.910 57.910 61.234 -3.324 RESID 46 (Y): CB 35.136 35.136 38.166 -3.030 RESID 46 (Y): H 8.083 8.083 8.717 -0.634 RESID 47 (K): N 120.538 120.538 120.479 0.059 RESID 47 (K): C 176.556 176.556 179.068 -2.512 RESID 47 (K): CA 54.554 54.554 59.033 -4.479 RESID 47 (K): CB 29.362 29.362 32.192 -2.830 RESID 47 (K): H 8.118 8.118 8.561 -0.443 RESID 48 (L): N 120.392 120.392 118.826 1.566 RESID 48 (L): C 176.151 176.151 177.578 -1.427 RESID 48 (L): CA 55.279 55.279 57.401 -2.122 RESID 48 (L): CB 39.241 39.241 42.230 -2.989 RESID 48 (L): H 8.090 8.090 8.357 -0.267 RESID 49 (K): N 118.795 118.795 118.180 0.615 RESID 49 (K): HA 3.995 3.995 4.148 -0.153 RESID 49 (K): C 175.464 175.464 176.729 -1.265 RESID 49 (K): CA 55.434 55.434 56.594 -1.161 RESID 49 (K): CB 29.490 29.490 33.117 -3.627 RESID 49 (K): H 8.016 8.016 7.459 0.557 RESID 50 (S): N 114.169 114.169 118.724 -4.555 RESID 50 (S): HA 4.262 4.262 4.169 0.093 RESID 50 (S): C 172.273 172.273 175.100 -2.827 RESID 50 (S): CA 56.555 56.555 60.527 -3.972 RESID 50 (S): CB 60.540 60.540 63.362 -2.822 RESID 50 (S): H 7.709 7.709 8.449 -0.740 RESID 51 (R): N 121.428 121.428 123.549 -2.121 RESID 51 (R): HA 4.270 4.270 4.155 0.115 RESID 51 (R): C 174.261 174.261 175.804 -1.543 RESID 51 (R): CA 53.493 53.493 56.759 -3.266 RESID 51 (R): CB 27.566 27.566 29.031 -1.465 RESID 51 (R): H 7.574 7.574 8.052 -0.478 RESID 52 (G): N 108.289 108.289 111.368 -3.079 RESID 52 (G): C 171.069 171.069 172.763 -1.694 RESID 52 (G): CA 42.594 42.594 44.392 -1.798 RESID 52 (G): H 8.082 8.082 8.085 -0.003 RESID 53 (N): N 118.991 118.991 119.557 -0.566 RESID 53 (N): HA 4.738 4.738 4.543 0.195 RESID 53 (N): C 172.785 172.785 174.824 -2.039 RESID 53 (N): CA 50.401 50.401 54.431 -4.030 RESID 53 (N): CB 36.162 36.162 38.955 -2.793 RESID 53 (N): H 8.219 8.219 8.504 -0.285 RESID 54 (T): N 115.734 115.734 114.899 0.835 RESID 54 (T): HA 4.196 4.196 4.439 -0.243 RESID 54 (T): C 171.744 171.744 172.819 -1.075 RESID 54 (T): CA 59.678 59.678 62.136 -2.458 RESID 54 (T): CB 66.891 66.891 70.156 -3.265 RESID 54 (T): H 8.059 8.059 7.863 0.196 RESID 55 (K): N 123.495 123.495 123.223 0.272 RESID 55 (K): HA 4.220 4.220 4.578 -0.358 RESID 55 (K): C 173.959 173.959 174.829 -0.870 RESID 55 (K): CA 54.253 54.253 56.463 -2.210 RESID 55 (K): CB 29.875 29.875 33.270 -3.395 RESID 55 (K): H 8.303 8.303 8.683 -0.380 RESID 56 (M): N 121.473 121.473 120.416 1.057 RESID 56 (M): C 173.045 173.045 176.616 -3.571 RESID 56 (M): CA 53.129 53.129 56.353 -3.224 RESID 56 (M): CB 30.153 30.153 33.703 -3.550 RESID 56 (M): H 8.209 8.209 8.352 -0.143 RESID 57 (S): N 116.897 116.897 115.604 1.293 RESID 57 (S): HA 4.413 4.413 3.982 0.431 RESID 57 (S): CA 55.464 55.464 60.529 -5.065 RESID 57 (S): CB 60.698 60.698 62.872 -2.174 RESID 57 (S): H 7.974 7.974 8.485 -0.511 RESID 58 (I): N 122.373 122.373 121.587 0.786 RESID 58 (I): C 176.409 176.409 174.826 1.583 RESID 58 (I): CA 61.181 61.181 61.743 -0.562 RESID 58 (I): CB 35.970 35.970 34.632 1.338 RESID 58 (I): H 8.055 8.055 8.269 -0.214 RESID 60 (L): N 121.281 121.281 123.752 -2.471 RESID 60 (L): C 176.151 176.151 175.416 0.735 RESID 60 (L): CA 55.646 55.646 53.612 2.034 RESID 60 (L): CB 39.370 39.370 44.296 -4.926 RESID 60 (L): H 8.104 8.104 8.284 -0.180 RESID 64 (R): N 121.168 121.168 114.896 6.272 RESID 64 (R): HA 4.241 4.241 3.845 0.396 RESID 64 (R): CA 53.227 53.227 59.307 -6.080 RESID 64 (R): CB 29.555 29.555 28.445 1.111 RESID 64 (R): H 8.194 8.194 8.620 -0.426 RESID 65 (V): N 119.295 119.295 118.730 0.565 RESID 65 (V): HA 3.877 3.877 3.641 0.236 RESID 65 (V): C 174.347 174.347 177.005 -2.658 RESID 65 (V): CA 62.015 62.015 66.755 -4.740 RESID 65 (V): CB 29.362 29.362 31.096 -1.734 RESID 65 (V): H 7.979 7.979 8.152 -0.173 RESID 66 (A): N 124.247 124.247 122.451 1.796 RESID 66 (A): HA 4.220 4.220 3.971 0.249 RESID 66 (A): C 177.256 177.256 179.322 -2.066 RESID 66 (A): CA 50.825 50.825 55.303 -4.478 RESID 66 (A): CB 15.762 15.762 17.748 -1.986 RESID 66 (A): H 8.008 8.008 8.245 -0.237 RESID 68 (Q): N 117.231 117.231 118.761 -1.530 RESID 68 (Q): HA 4.123 4.123 4.110 0.013 RESID 68 (Q): CA 54.888 54.888 58.689 -3.801 RESID 68 (Q): CB 29.811 29.811 28.738 1.073 RESID 68 (Q): H 8.135 8.135 8.294 -0.159 RESID 69 (G): N 107.387 107.387 108.276 -0.889 RESID 69 (G): C 172.710 172.710 175.866 -3.156 RESID 69 (G): CA 43.454 43.454 47.009 -3.555 RESID 69 (G): H 8.173 8.173 8.273 -0.100 RESID 70 (F): N 121.437 121.437 123.178 -1.741 RESID 70 (F): HA 3.834 3.834 4.233 -0.399 RESID 70 (F): C 173.909 173.909 177.469 -3.560 RESID 70 (F): CA 57.222 57.222 61.712 -4.490 RESID 70 (F): CB 36.483 36.483 39.503 -3.020 RESID 70 (F): H 7.987 7.987 8.322 -0.335 RESID 71 (V): N 120.458 120.458 118.566 1.892 RESID 71 (V): HA 3.748 3.748 3.658 0.090 RESID 71 (V): C 173.909 173.909 178.173 -4.264 RESID 71 (V): CA 62.225 62.225 66.975 -4.750 RESID 71 (V): CB 29.298 29.298 31.471 -2.173 RESID 71 (V): H 7.871 7.871 8.404 -0.533 RESID 72 (V): N 121.160 121.160 120.399 0.761 RESID 72 (V): HA 3.941 3.941 3.741 0.200 RESID 72 (V): C 175.295 175.295 178.156 -2.861 RESID 72 (V): CA 62.507 62.507 66.706 -4.199 RESID 72 (V): CB 29.490 29.490 30.822 -1.332 RESID 72 (V): H 8.081 8.081 8.214 -0.133 RESID 73 (G): N 108.146 108.146 107.693 0.453 RESID 73 (G): C 173.512 173.512 175.432 -1.920 RESID 73 (G): CA 44.374 44.374 47.367 -2.993 RESID 73 (G): H 8.283 8.283 8.282 0.001 RESID 74 (A): N 121.955 121.955 124.048 -2.093 RESID 74 (A): C 176.781 176.781 179.537 -2.756 RESID 74 (A): CA 55.282 55.282 54.765 0.517 RESID 74 (A): CB 14.919 14.919 18.385 -3.466 RESID 74 (A): H 8.117 8.117 8.089 0.028 RESID 75 (M): N 117.534 117.534 118.554 -1.020 RESID 75 (M): HA 4.270 4.270 4.248 0.022 RESID 75 (M): CA 54.979 54.979 58.048 -3.069 RESID 75 (M): CB 25.641 25.641 32.346 -6.705 RESID 75 (M): H 8.167 8.167 8.349 -0.182 RESID 76 (T): N 115.495 115.495 115.532 -0.037 RESID 76 (T): C 173.959 173.959 176.688 -2.729 RESID 76 (T): CA 62.073 62.073 66.102 -4.029 RESID 76 (T): CB 66.155 66.155 67.939 -1.784 RESID 76 (T): H 7.870 7.870 8.531 -0.661 RESID 77 (V): N 120.223 120.223 119.963 0.260 RESID 77 (V): HA 3.752 3.752 3.783 -0.031 RESID 77 (V): C 175.956 175.956 178.017 -2.061 RESID 77 (V): CA 61.921 61.921 65.361 -3.439 RESID 77 (V): CB 29.234 29.234 30.107 -0.873 RESID 77 (V): H 8.030 8.030 8.105 -0.075 RESID 78 (G): N 110.572 110.572 107.833 2.739 RESID 78 (G): C 172.247 172.247 176.446 -4.199 RESID 78 (G): CA 44.117 44.117 47.410 -3.293 RESID 78 (G): H 8.236 8.236 8.283 -0.047 RESID 80 (G): N 108.176 108.176 106.711 1.465 RESID 80 (G): C 172.088 172.088 175.664 -3.576 RESID 80 (G): CA 44.152 44.152 47.326 -3.174 RESID 80 (G): H 8.333 8.333 8.431 -0.098 RESID 81 (Y): N 121.820 121.820 118.747 3.073 RESID 81 (Y): HA 4.368 4.368 4.456 -0.088 RESID 81 (Y): C 174.645 174.645 174.785 -0.140 RESID 81 (Y): CA 57.920 57.920 59.418 -1.498 RESID 81 (Y): CB 35.521 35.521 39.287 -3.766 RESID 81 (Y): H 8.430 8.430 7.955 0.475 RESID 82 (S): N 115.592 115.592 114.842 0.750 RESID 82 (S): HA 4.048 4.048 4.206 -0.158 RESID 82 (S): CA 58.647 58.647 59.618 -0.971 RESID 82 (S): CB 59.258 59.258 62.056 -2.799 RESID 82 (S): H 8.238 8.238 7.916 0.322 RESID 83 (M): N 120.864 120.864 119.534 1.330 RESID 83 (M): C 174.629 174.629 174.977 -0.348 RESID 83 (M): CA 53.069 53.069 56.401 -3.332 RESID 83 (M): CB 29.747 29.747 31.217 -1.470 RESID 83 (M): H 8.165 8.165 8.381 -0.216 RESID 84 (Y): N 120.529 120.529 114.510 6.019 RESID 84 (Y): CA 57.837 57.837 58.576 -0.739 RESID 84 (Y): CB 35.777 35.777 37.782 -2.005 RESID 84 (Y): H 8.073 8.073 8.215 -0.142 RESID 85 (R): N 118.716 118.716 122.904 -4.188 RESID 85 (R): C 175.108 175.108 176.945 -1.837 RESID 85 (R): CA 55.130 55.130 57.878 -2.748 RESID 85 (R): CB 27.373 27.373 30.703 -3.330 RESID 85 (R): H 8.040 8.040 8.545 -0.505 RESID 86 (E): N 117.656 117.656 118.396 -0.740 RESID 86 (E): HA 3.909 3.909 3.910 -0.001 RESID 86 (E): C 174.727 174.727 174.966 -0.239 RESID 86 (E): CA 54.585 54.585 57.150 -2.565 RESID 86 (E): CB 26.283 26.283 28.251 -1.968 RESID 86 (E): H 7.879 7.879 8.768 -0.889 RESID 87 (F): N 116.747 116.747 117.384 -0.637 RESID 87 (F): HA 4.391 4.391 4.693 -0.302 RESID 87 (F): C 173.328 173.328 176.626 -3.298 RESID 87 (F): CA 56.677 56.677 56.774 -0.097 RESID 87 (F): CB 36.740 36.740 39.022 -2.282 RESID 87 (F): H 7.783 7.783 8.037 -0.254 RESID 88 (W): N 118.843 118.843 127.111 -8.268 RESID 88 (W): CA 55.279 55.279 59.906 -4.627 RESID 88 (W): CB 27.215 27.215 29.879 -2.664 RESID 88 (W): H 7.658 7.658 8.560 -0.902 RESID 89 (A): N 123.538 123.538 117.867 5.671 RESID 89 (A): HA 4.220 4.220 4.894 -0.674 RESID 89 (A): C 174.175 174.175 176.019 -1.844 RESID 89 (A): CA 49.442 49.442 51.457 -2.015 RESID 89 (A): CB 16.211 16.211 20.968 -4.757 RESID 89 (A): H 7.504 7.504 8.157 -0.653 RESID 90 (K): N 122.026 122.026 120.223 1.803 RESID 90 (K): HA 4.456 4.456 4.449 0.007 RESID 90 (K): C 171.953 171.953 175.647 -3.694 RESID 90 (K): CA 51.189 51.189 54.913 -3.724 RESID 90 (K): CB 29.426 29.426 31.941 -2.515 RESID 90 (K): H 7.772 7.772 8.446 -0.674 RESID 92 (K): N 124.096 124.096 120.895 3.201 RESID 92 (K): HA 4.348 4.348 4.593 -0.245 RESID 92 (K): C 171.437 171.437 173.720 -2.283 RESID 92 (K): CA 51.110 51.110 55.230 -4.120 RESID 92 (K): CB 29.362 29.362 33.607 -4.245 RESID 92 (K): H 8.274 8.274 8.357 -0.083 N HA C CA CB H RESID 4 (D): 7.971 -0.069 -2.586 -2.029 -2.625 0.459 RESID 5 (T): -2.581 0.200 -3.300 -5.620 -2.489 -0.394 RESID 6 (G): 1.652 ----- -2.663 -2.551 ----- 0.252 RESID 7 (V): 0.969 0.182 -1.831 -3.742 -1.968 -0.223 RESID 8 (S): 1.599 -0.468 -2.982 -1.997 -3.646 0.356 RESID 9 (L): 2.122 0.119 1.899 -3.128 ----- -0.115 RESID 11 (S): 0.074 -0.102 -2.854 -2.149 -2.106 -0.497 RESID 13 (E): 0.507 ----- 0.643 -2.551 -3.670 -0.627 RESID 17 (G): -5.368 ----- -3.447 -2.798 ----- -0.223 RESID 18 (S): 0.911 0.070 -6.239 -3.314 -2.711 -0.057 RESID 20 (L): 2.315 ----- -2.412 -2.741 -2.957 -0.053 RESID 21 (I): 1.135 ----- -2.874 -1.831 -3.191 0.378 RESID 22 (R): -0.758 -0.145 -2.215 -1.925 -3.678 -0.201 RESID 24 (A): 4.932 ----- -2.645 -3.806 -4.963 -0.659 RESID 29 (F): 5.962 -0.235 -4.165 -2.688 -3.140 -0.187 RESID 30 (V): -2.788 ----- -2.405 ----- -3.043 -0.565 RESID 32 (V): -1.179 ----- -3.500 -6.536 -2.059 0.046 RESID 33 (G): 2.917 ----- -4.924 -4.279 ----- -0.390 RESID 34 (I): -3.169 ----- -5.984 ----- -2.101 0.041 RESID 35 (A): 3.454 -0.348 -1.916 -3.967 -2.708 0.154 RESID 36 (G): -0.849 ----- -2.754 -3.585 ----- 0.066 RESID 37 (F): -1.007 ----- -2.663 -2.400 -2.872 -0.294 RESID 38 (A): -0.691 0.059 -2.632 -2.694 -2.607 0.283 RESID 39 (A): -2.327 0.136 ----- -3.329 -3.449 -0.529 RESID 40 (I): 0.815 ----- -2.972 -3.019 -1.371 -0.749 RESID 41 (V): 1.161 -0.169 -3.568 -3.113 -1.368 -0.266 RESID 42 (A): -1.464 -0.012 -1.944 -2.990 -2.604 0.330 RESID 43 (Y): 0.280 0.353 ----- -3.698 ----- -0.706 RESID 44 (G): 0.542 ----- -3.225 -2.402 ----- 0.011 RESID 45 (L): -1.698 0.112 -2.931 -3.320 -2.933 0.231 RESID 46 (Y): 2.848 ----- ----- -3.324 -3.030 -0.634 RESID 47 (K): 0.059 ----- -2.512 -4.479 -2.830 -0.443 RESID 48 (L): 1.566 ----- -1.427 -2.122 -2.989 -0.267 RESID 49 (K): 0.615 -0.153 -1.265 -1.161 -3.627 0.557 RESID 50 (S): -4.555 0.093 -2.827 -3.972 -2.822 -0.740 RESID 51 (R): -2.121 0.115 -1.543 -3.266 -1.465 -0.478 RESID 52 (G): -3.079 ----- -1.694 -1.798 ----- -0.003 RESID 53 (N): -0.566 0.195 -2.039 -4.030 -2.793 -0.285 RESID 54 (T): 0.835 -0.243 -1.075 -2.458 -3.265 0.196 RESID 55 (K): 0.272 -0.358 -0.870 -2.210 -3.395 -0.380 RESID 56 (M): 1.057 ----- -3.571 -3.224 -3.550 -0.143 RESID 57 (S): 1.293 0.431 ----- -5.065 -2.174 -0.511 RESID 58 (I): 0.786 ----- 1.583 -0.562 1.338 -0.214 RESID 60 (L): -2.471 ----- 0.735 2.034 -4.926 -0.180 RESID 64 (R): 6.272 0.396 ----- -6.080 1.111 -0.426 RESID 65 (V): 0.565 0.236 -2.658 -4.740 -1.734 -0.173 RESID 66 (A): 1.796 0.249 -2.066 -4.478 -1.986 -0.237 RESID 68 (Q): -1.530 0.013 ----- -3.801 1.073 -0.159 RESID 69 (G): -0.889 ----- -3.156 -3.555 ----- -0.100 RESID 70 (F): -1.741 -0.399 -3.560 -4.490 -3.020 -0.335 RESID 71 (V): 1.892 0.090 -4.264 -4.750 -2.173 -0.533 RESID 72 (V): 0.761 0.200 -2.861 -4.199 -1.332 -0.133 RESID 73 (G): 0.453 ----- -1.920 -2.993 ----- 0.001 RESID 74 (A): -2.093 ----- -2.756 0.517 -3.466 0.028 RESID 75 (M): -1.020 0.022 ----- -3.069 -6.705 -0.182 RESID 76 (T): -0.037 ----- -2.729 -4.029 -1.784 -0.661 RESID 77 (V): 0.260 -0.031 -2.061 -3.439 -0.873 -0.075 RESID 78 (G): 2.739 ----- -4.199 -3.293 ----- -0.047 RESID 80 (G): 1.465 ----- -3.576 -3.174 ----- -0.098 RESID 81 (Y): 3.073 -0.088 -0.140 -1.498 -3.766 0.475 RESID 82 (S): 0.750 -0.158 ----- -0.971 -2.799 0.322 RESID 83 (M): 1.330 ----- -0.348 -3.332 -1.470 -0.216 RESID 84 (Y): 6.019 ----- ----- -0.739 -2.005 -0.142 RESID 85 (R): -4.188 ----- -1.837 -2.748 -3.330 -0.505 RESID 86 (E): -0.740 -0.001 -0.239 -2.565 -1.968 -0.889 RESID 87 (F): -0.637 -0.302 -3.298 -0.097 -2.282 -0.254 RESID 88 (W): -8.268 ----- ----- -4.627 -2.664 -0.902 RESID 89 (A): 5.671 -0.674 -1.844 -2.015 -4.757 -0.653 RESID 90 (K): 1.803 0.007 -3.694 -3.724 -2.515 -0.674 RESID 92 (K): 3.201 -0.245 -2.283 -4.120 -4.245 -0.083 DATA CS_STAT_INFO N RMS: 2.901 ppm Count: 71 Average Difference: -0.298 +/- 2.907 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 53 Average Difference: -0.031 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 2.839 ppm Count: 61 Average Difference: 2.416 +/- 1.503 ppm DATA CS_STAT_INFO CA RMS: 3.386 ppm Count: 69 Average Difference: 3.061 +/- 1.458 ppm DATA CS_STAT_INFO CB RMS: 2.943 ppm Count: 59 Average Difference: 2.626 +/- 1.339 ppm DATA CS_STAT_INFO HN RMS: 0.396 ppm Count: 71 Average Difference: 0.207 +/- 0.340 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.537 113.537 115.828 -2.291 RESID 3 (T): C 171.570 171.570 172.918 -1.348 RESID 3 (T): CA 59.163 59.163 61.856 -2.693 RESID 3 (T): CB 66.955 66.955 69.152 -2.197 RESID 3 (T): H 7.939 7.939 7.965 -0.026 RESID 4 (D): N 123.654 123.654 123.562 0.092 RESID 4 (D): HA 4.638 4.638 4.690 -0.052 RESID 4 (D): C 173.571 173.571 175.080 -1.509 RESID 4 (D): CA 51.553 51.553 53.678 -2.125 RESID 4 (D): CB 38.343 38.343 41.586 -3.243 RESID 4 (D): H 8.398 8.398 7.644 0.754 RESID 5 (T): N 113.744 113.744 112.761 0.983 RESID 5 (T): HA 4.287 4.287 4.464 -0.177 RESID 5 (T): C 172.510 172.510 174.323 -1.813 RESID 5 (T): CA 58.981 58.981 61.725 -2.744 RESID 5 (T): CB 66.609 66.609 70.303 -3.694 RESID 5 (T): H 7.989 7.989 8.017 -0.028 RESID 6 (G): N 111.570 111.570 110.519 1.051 RESID 6 (G): C 171.199 171.199 173.678 -2.479 RESID 6 (G): CA 42.276 42.276 44.700 -2.425 RESID 6 (G): H 8.257 8.257 8.223 0.034 RESID 7 (V): N 119.651 119.651 120.034 -0.383 RESID 7 (V): HA 3.950 3.950 4.227 -0.277 RESID 7 (V): C 172.797 172.797 175.824 -3.027 RESID 7 (V): CA 59.257 59.257 61.718 -2.462 RESID 7 (V): CB 30.196 30.196 33.175 -2.979 RESID 7 (V): H 7.812 7.812 8.164 -0.352 RESID 8 (S): N 120.560 120.560 118.441 2.119 RESID 8 (S): HA 4.151 4.151 4.458 -0.307 RESID 8 (S): C 171.074 171.074 174.151 -3.077 RESID 8 (S): CA 55.087 55.087 58.615 -3.528 RESID 8 (S): CB 60.773 60.773 63.694 -2.921 RESID 8 (S): H 8.267 8.267 8.036 0.231 RESID 9 (L): N 125.203 125.203 122.033 3.170 RESID 9 (L): HA 4.497 4.497 4.140 0.357 RESID 9 (L): C 178.103 178.103 174.316 3.787 RESID 9 (L): CA 51.037 51.037 54.366 -3.329 RESID 9 (L): H 8.369 8.369 8.032 0.337 RESID 11 (S): N 116.191 116.191 117.539 -1.348 RESID 11 (S): HA 4.368 4.368 4.145 0.223 RESID 11 (S): C 171.547 171.547 174.361 -2.814 RESID 11 (S): CA 56.798 56.798 59.174 -2.376 RESID 11 (S): CB 61.173 61.173 63.188 -2.015 RESID 11 (S): H 8.137 8.137 7.975 0.162 RESID 13 (E): N 119.076 119.076 119.532 -0.456 RESID 13 (E): C 175.685 175.685 175.452 0.233 RESID 13 (E): CA 54.767 54.767 55.633 -0.866 RESID 13 (E): CB 24.848 24.848 30.816 -5.968 RESID 13 (E): H 8.175 8.175 8.072 0.103 RESID 17 (G): N 107.976 107.976 112.237 -4.261 RESID 17 (G): C 172.237 172.237 176.171 -3.934 RESID 17 (G): CA 44.087 44.087 47.198 -3.111 RESID 17 (G): H 8.465 8.465 8.887 -0.422 RESID 18 (S): N 116.743 116.743 116.766 -0.023 RESID 18 (S): HA 4.196 4.196 4.028 0.168 RESID 18 (S): C 170.614 170.614 176.869 -6.255 RESID 18 (S): CA 58.101 58.101 62.078 -3.977 RESID 18 (S): CB 60.283 60.283 62.782 -2.499 RESID 18 (S): H 8.171 8.171 8.394 -0.223 RESID 20 (L): N 120.650 120.650 119.037 1.613 RESID 20 (L): C 175.660 175.660 177.310 -1.650 RESID 20 (L): CA 54.767 54.767 56.961 -2.194 RESID 20 (L): CB 39.241 39.241 41.383 -2.142 RESID 20 (L): H 7.875 7.875 7.964 -0.089 RESID 21 (I): N 118.719 118.719 115.794 2.925 RESID 21 (I): C 174.739 174.739 176.786 -2.047 RESID 21 (I): CA 61.345 61.345 62.263 -0.918 RESID 21 (I): CB 34.751 34.751 38.490 -3.739 RESID 21 (I): H 7.918 7.918 7.335 0.583 RESID 22 (R): N 119.064 119.064 120.817 -1.753 RESID 22 (R): HA 3.952 3.952 4.300 -0.348 RESID 22 (R): C 176.041 176.041 175.308 0.733 RESID 22 (R): CA 56.525 56.525 56.355 0.170 RESID 22 (R): CB 26.136 26.136 30.005 -3.869 RESID 22 (R): H 7.718 7.718 7.725 -0.007 RESID 24 (A): N 124.725 124.725 123.432 1.293 RESID 24 (A): C 173.303 173.303 178.222 -4.919 RESID 24 (A): CA 47.884 47.884 52.982 -5.098 RESID 24 (A): CB 15.313 15.313 19.078 -3.764 RESID 24 (A): H 7.485 7.485 8.411 -0.926 RESID 29 (F): N 122.535 122.535 117.285 5.250 RESID 29 (F): HA 4.316 4.316 4.575 -0.259 RESID 29 (F): C 173.309 173.309 176.474 -3.165 RESID 29 (F): CA 56.646 56.646 58.817 -2.171 RESID 29 (F): CB 35.970 35.970 39.538 -3.568 RESID 29 (F): H 8.155 8.155 8.284 -0.129 RESID 30 (V): N 118.906 118.906 122.250 -3.344 RESID 30 (V): C 172.935 172.935 175.167 -2.232 RESID 30 (V): CB 26.970 26.970 29.635 -2.665 RESID 30 (V): H 7.676 7.676 8.216 -0.540 RESID 32 (V): N 118.717 118.717 119.476 -0.759 RESID 32 (V): C 174.458 174.458 177.298 -2.840 RESID 32 (V): CA 60.527 60.527 65.882 -5.355 RESID 32 (V): CB 29.298 29.298 31.547 -2.249 RESID 32 (V): H 7.651 7.651 7.330 0.321 RESID 33 (G): N 110.345 110.345 107.368 2.977 RESID 33 (G): C 172.161 172.161 176.639 -4.478 RESID 33 (G): CA 42.882 42.882 46.868 -3.986 RESID 33 (G): H 8.280 8.280 8.018 0.262 RESID 34 (I): N 120.401 120.401 122.828 -2.427 RESID 34 (I): C 172.023 172.023 177.885 -5.862 RESID 34 (I): CB 35.007 35.007 36.888 -1.881 RESID 34 (I): H 8.186 8.186 7.997 0.189 RESID 35 (A): N 124.525 124.525 121.250 3.275 RESID 35 (A): HA 3.791 3.791 4.133 -0.342 RESID 35 (A): C 177.792 177.792 179.735 -1.943 RESID 35 (A): CA 51.553 51.553 55.590 -4.037 RESID 35 (A): CB 15.441 15.441 18.075 -2.634 RESID 35 (A): H 8.303 8.303 8.070 0.233 RESID 36 (G): N 107.031 107.031 107.528 -0.497 RESID 36 (G): C 173.045 173.045 176.066 -3.021 RESID 36 (G): CA 43.657 43.657 47.142 -3.485 RESID 36 (G): H 8.216 8.216 8.009 0.207 RESID 37 (F): N 122.323 122.323 123.514 -1.191 RESID 37 (F): C 174.383 174.383 176.684 -2.301 RESID 37 (F): CA 58.192 58.192 60.457 -2.265 RESID 37 (F): CB 36.162 36.162 38.975 -2.813 RESID 37 (F): H 8.136 8.136 8.165 -0.029 RESID 38 (A): N 121.349 121.349 121.565 -0.216 RESID 38 (A): HA 3.855 3.855 3.622 0.233 RESID 38 (A): C 176.706 176.706 179.414 -2.708 RESID 38 (A): CA 52.614 52.614 55.162 -2.548 RESID 38 (A): CB 15.249 15.249 17.890 -2.641 RESID 38 (A): H 8.548 8.548 8.299 0.249 RESID 39 (A): N 119.651 119.651 121.522 -1.871 RESID 39 (A): HA 4.123 4.123 3.986 0.137 RESID 39 (A): CA 51.826 51.826 55.090 -3.264 RESID 39 (A): CB 14.864 14.864 18.224 -3.360 RESID 39 (A): H 7.817 7.817 8.331 -0.514 RESID 40 (I): N 120.010 120.010 119.600 0.410 RESID 40 (I): C 175.282 175.282 177.910 -2.628 RESID 40 (I): CA 61.558 61.558 65.462 -3.904 RESID 40 (I): CB 35.264 35.264 37.815 -2.551 RESID 40 (I): H 7.678 7.678 8.201 -0.523 RESID 41 (V): N 121.134 121.134 118.641 2.493 RESID 41 (V): HA 3.469 3.469 3.529 -0.060 RESID 41 (V): C 174.825 174.825 178.159 -3.334 RESID 41 (V): CA 63.741 63.741 66.555 -2.814 RESID 41 (V): CB 29.490 29.490 31.137 -1.647 RESID 41 (V): H 7.930 7.930 8.105 -0.175 RESID 42 (A): N 121.239 121.239 122.520 -1.281 RESID 42 (A): HA 3.949 3.949 4.014 -0.065 RESID 42 (A): C 177.342 177.342 179.603 -2.261 RESID 42 (A): CA 52.371 52.371 55.090 -2.719 RESID 42 (A): CB 15.185 15.185 17.758 -2.573 RESID 42 (A): H 8.255 8.255 7.438 0.817 RESID 43 (Y): N 119.612 119.612 119.479 0.133 RESID 43 (Y): HA 4.303 4.303 4.092 0.211 RESID 43 (Y): CA 58.253 58.253 62.091 -3.838 RESID 43 (Y): H 8.054 8.054 8.828 -0.774 RESID 44 (G): N 107.490 107.490 106.761 0.729 RESID 44 (G): C 172.495 172.495 176.055 -3.560 RESID 44 (G): CA 44.669 44.669 47.367 -2.698 RESID 44 (G): H 8.580 8.580 8.902 -0.322 RESID 45 (L): N 121.710 121.710 123.209 -1.499 RESID 45 (L): HA 3.995 3.995 3.868 0.127 RESID 45 (L): C 176.065 176.065 178.797 -2.732 RESID 45 (L): CA 54.948 54.948 58.091 -3.143 RESID 45 (L): CB 39.306 39.306 42.038 -2.732 RESID 45 (L): H 8.597 8.597 8.012 0.585 RESID 46 (Y): N 120.296 120.296 118.529 1.767 RESID 46 (Y): CA 57.910 57.910 61.783 -3.873 RESID 46 (Y): CB 35.136 35.136 38.107 -2.971 RESID 46 (Y): H 8.083 8.083 8.256 -0.173 RESID 47 (K): N 120.538 120.538 118.407 2.131 RESID 47 (K): C 176.556 176.556 178.573 -2.017 RESID 47 (K): CA 54.554 54.554 59.558 -5.004 RESID 47 (K): CB 29.362 29.362 32.472 -3.110 RESID 47 (K): H 8.118 8.118 8.389 -0.271 RESID 48 (L): N 120.392 120.392 118.176 2.216 RESID 48 (L): C 176.151 176.151 177.764 -1.613 RESID 48 (L): CA 55.279 55.279 57.392 -2.113 RESID 48 (L): CB 39.241 39.241 42.157 -2.916 RESID 48 (L): H 8.090 8.090 8.315 -0.225 RESID 49 (K): N 118.795 118.795 119.078 -0.283 RESID 49 (K): HA 3.995 3.995 4.033 -0.038 RESID 49 (K): C 175.464 175.464 175.321 0.143 RESID 49 (K): CA 55.434 55.434 57.531 -2.097 RESID 49 (K): CB 29.490 29.490 33.156 -3.666 RESID 49 (K): H 8.016 8.016 7.467 0.549 RESID 50 (S): N 114.169 114.169 117.400 -3.231 RESID 50 (S): HA 4.262 4.262 4.633 -0.371 RESID 50 (S): C 172.273 172.273 175.465 -3.192 RESID 50 (S): CA 56.555 56.555 57.577 -1.022 RESID 50 (S): CB 60.540 60.540 64.406 -3.866 RESID 50 (S): H 7.709 7.709 8.412 -0.703 RESID 51 (R): N 121.428 121.428 122.646 -1.218 RESID 51 (R): HA 4.270 4.270 3.985 0.285 RESID 51 (R): C 174.261 174.261 176.960 -2.699 RESID 51 (R): CA 53.493 53.493 58.275 -4.782 RESID 51 (R): CB 27.566 27.566 29.356 -1.790 RESID 51 (R): H 7.574 7.574 8.929 -1.355 RESID 52 (G): N 108.289 108.289 109.640 -1.351 RESID 52 (G): C 171.069 171.069 174.086 -3.017 RESID 52 (G): CA 42.594 42.594 45.419 -2.825 RESID 52 (G): H 8.082 8.082 8.466 -0.384 RESID 53 (N): N 118.991 118.991 120.115 -1.124 RESID 53 (N): HA 4.738 4.738 4.352 0.386 RESID 53 (N): C 172.785 172.785 173.589 -0.804 RESID 53 (N): CA 50.401 50.401 54.197 -3.796 RESID 53 (N): CB 36.162 36.162 38.737 -2.575 RESID 53 (N): H 8.219 8.219 8.486 -0.267 RESID 54 (T): N 115.734 115.734 114.601 1.133 RESID 54 (T): HA 4.196 4.196 4.626 -0.430 RESID 54 (T): C 171.744 171.744 172.911 -1.167 RESID 54 (T): CA 59.678 59.678 61.923 -2.245 RESID 54 (T): CB 66.891 66.891 70.082 -3.191 RESID 54 (T): H 8.059 8.059 8.237 -0.178 RESID 55 (K): N 123.495 123.495 125.996 -2.501 RESID 55 (K): HA 4.220 4.220 4.578 -0.358 RESID 55 (K): C 173.959 173.959 177.466 -3.507 RESID 55 (K): CA 54.253 54.253 56.784 -2.531 RESID 55 (K): CB 29.875 29.875 33.413 -3.538 RESID 55 (K): H 8.303 8.303 8.449 -0.146 RESID 56 (M): N 121.473 121.473 120.228 1.245 RESID 56 (M): C 173.045 173.045 176.177 -3.132 RESID 56 (M): CA 53.129 53.129 56.010 -2.881 RESID 56 (M): CB 30.153 30.153 33.240 -3.087 RESID 56 (M): H 8.209 8.209 8.146 0.063 RESID 57 (S): N 116.897 116.897 113.998 2.899 RESID 57 (S): HA 4.413 4.413 4.559 -0.146 RESID 57 (S): CA 55.464 55.464 58.434 -2.970 RESID 57 (S): CB 60.698 60.698 64.920 -4.222 RESID 57 (S): H 7.974 7.974 8.325 -0.351 RESID 58 (I): N 122.373 122.373 123.144 -0.771 RESID 58 (I): C 176.409 176.409 174.289 2.120 RESID 58 (I): CA 61.181 61.181 61.872 -0.691 RESID 58 (I): CB 35.970 35.970 37.155 -1.185 RESID 58 (I): H 8.055 8.055 8.043 0.012 RESID 60 (L): N 121.281 121.281 127.033 -5.752 RESID 60 (L): C 176.151 176.151 175.710 0.441 RESID 60 (L): CA 55.646 55.646 55.667 -0.021 RESID 60 (L): CB 39.370 39.370 42.469 -3.099 RESID 60 (L): H 8.104 8.104 8.816 -0.712 RESID 64 (R): N 121.168 121.168 121.969 -0.801 RESID 64 (R): HA 4.241 4.241 4.356 -0.115 RESID 64 (R): CA 53.227 53.227 57.615 -4.388 RESID 64 (R): CB 29.555 29.555 30.995 -1.440 RESID 64 (R): H 8.194 8.194 8.246 -0.052 RESID 65 (V): N 119.295 119.295 121.713 -2.418 RESID 65 (V): HA 3.877 3.877 3.948 -0.071 RESID 65 (V): C 174.347 174.347 177.166 -2.819 RESID 65 (V): CA 62.015 62.015 64.855 -2.840 RESID 65 (V): CB 29.362 29.362 31.664 -2.302 RESID 65 (V): H 7.979 7.979 8.375 -0.396 RESID 66 (A): N 124.247 124.247 122.661 1.586 RESID 66 (A): HA 4.220 4.220 3.927 0.293 RESID 66 (A): C 177.256 177.256 179.351 -2.095 RESID 66 (A): CA 50.825 50.825 55.467 -4.642 RESID 66 (A): CB 15.762 15.762 17.863 -2.101 RESID 66 (A): H 8.008 8.008 7.648 0.360 RESID 68 (Q): N 117.231 117.231 118.747 -1.516 RESID 68 (Q): HA 4.123 4.123 4.166 -0.043 RESID 68 (Q): CA 54.888 54.888 59.093 -4.205 RESID 68 (Q): CB 29.811 29.811 28.454 1.357 RESID 68 (Q): H 8.135 8.135 7.654 0.481 RESID 69 (G): N 107.387 107.387 108.498 -1.111 RESID 69 (G): C 172.710 172.710 176.094 -3.384 RESID 69 (G): CA 43.454 43.454 46.999 -3.546 RESID 69 (G): H 8.173 8.173 8.274 -0.101 RESID 70 (F): N 121.437 121.437 122.455 -1.018 RESID 70 (F): HA 3.834 3.834 4.212 -0.378 RESID 70 (F): C 173.909 173.909 177.333 -3.424 RESID 70 (F): CA 57.222 57.222 61.559 -4.337 RESID 70 (F): CB 36.483 36.483 39.475 -2.992 RESID 70 (F): H 7.987 7.987 8.346 -0.359 RESID 71 (V): N 120.458 120.458 120.074 0.384 RESID 71 (V): HA 3.748 3.748 3.707 0.041 RESID 71 (V): C 173.909 173.909 177.530 -3.621 RESID 71 (V): CA 62.225 62.225 67.633 -5.408 RESID 71 (V): CB 29.298 29.298 31.923 -2.625 RESID 71 (V): H 7.871 7.871 8.084 -0.213 RESID 72 (V): N 121.160 121.160 116.744 4.416 RESID 72 (V): HA 3.941 3.941 3.740 0.201 RESID 72 (V): C 175.295 175.295 177.694 -2.399 RESID 72 (V): CA 62.507 62.507 66.106 -3.599 RESID 72 (V): CB 29.490 29.490 31.120 -1.630 RESID 72 (V): H 8.081 8.081 8.393 -0.312 RESID 73 (G): N 108.146 108.146 108.738 -0.592 RESID 73 (G): C 173.512 173.512 175.116 -1.604 RESID 73 (G): CA 44.374 44.374 46.838 -2.464 RESID 73 (G): H 8.283 8.283 8.149 0.134 RESID 74 (A): N 121.955 121.955 124.546 -2.591 RESID 74 (A): C 176.781 176.781 179.798 -3.017 RESID 74 (A): CA 55.282 55.282 54.931 0.351 RESID 74 (A): CB 14.919 14.919 18.273 -3.354 RESID 74 (A): H 8.117 8.117 7.968 0.149 RESID 75 (M): N 117.534 117.534 117.511 0.023 RESID 75 (M): HA 4.270 4.270 4.146 0.124 RESID 75 (M): CA 54.979 54.979 59.548 -4.569 RESID 75 (M): CB 25.641 25.641 32.812 -7.171 RESID 75 (M): H 8.167 8.167 8.815 -0.648 RESID 76 (T): N 115.495 115.495 117.762 -2.267 RESID 76 (T): C 173.959 173.959 176.720 -2.761 RESID 76 (T): CA 62.073 62.073 67.834 -5.761 RESID 76 (T): CB 66.155 66.155 68.819 -2.664 RESID 76 (T): H 7.870 7.870 8.175 -0.305 RESID 77 (V): N 120.223 120.223 121.153 -0.930 RESID 77 (V): HA 3.752 3.752 3.681 0.071 RESID 77 (V): C 175.956 175.956 177.946 -1.990 RESID 77 (V): CA 61.921 61.921 67.522 -5.601 RESID 77 (V): CB 29.234 29.234 31.499 -2.265 RESID 77 (V): H 8.030 8.030 8.204 -0.174 RESID 78 (G): N 110.572 110.572 107.498 3.074 RESID 78 (G): C 172.247 172.247 176.579 -4.332 RESID 78 (G): CA 44.117 44.117 47.391 -3.274 RESID 78 (G): H 8.236 8.236 8.165 0.071 RESID 80 (G): N 108.176 108.176 106.400 1.776 RESID 80 (G): C 172.088 172.088 176.194 -4.106 RESID 80 (G): CA 44.152 44.152 47.398 -3.247 RESID 80 (G): H 8.333 8.333 8.480 -0.147 RESID 81 (Y): N 121.820 121.820 118.763 3.057 RESID 81 (Y): HA 4.368 4.368 4.517 -0.149 RESID 81 (Y): C 174.645 174.645 175.458 -0.813 RESID 81 (Y): CA 57.920 57.920 60.150 -2.230 RESID 81 (Y): CB 35.521 35.521 39.332 -3.811 RESID 81 (Y): H 8.430 8.430 8.035 0.395 RESID 82 (S): N 115.592 115.592 113.801 1.791 RESID 82 (S): HA 4.048 4.048 4.234 -0.186 RESID 82 (S): CA 58.647 58.647 60.045 -1.398 RESID 82 (S): CB 59.258 59.258 63.232 -3.974 RESID 82 (S): H 8.238 8.238 7.765 0.473 RESID 83 (M): N 120.864 120.864 122.244 -1.380 RESID 83 (M): C 174.629 174.629 175.169 -0.540 RESID 83 (M): CA 53.069 53.069 55.488 -2.419 RESID 83 (M): CB 29.747 29.747 33.209 -3.462 RESID 83 (M): H 8.165 8.165 8.471 -0.306 RESID 84 (Y): N 120.529 120.529 122.909 -2.380 RESID 84 (Y): CA 57.837 57.837 56.743 1.094 RESID 84 (Y): CB 35.777 35.777 40.478 -4.701 RESID 84 (Y): H 8.073 8.073 8.756 -0.683 RESID 85 (R): N 118.716 118.716 122.545 -3.829 RESID 85 (R): C 175.108 175.108 175.246 -0.138 RESID 85 (R): CA 55.130 55.130 57.309 -2.179 RESID 85 (R): CB 27.373 27.373 29.230 -1.857 RESID 85 (R): H 8.040 8.040 8.477 -0.437 RESID 86 (E): N 117.656 117.656 119.718 -2.062 RESID 86 (E): HA 3.909 3.909 4.088 -0.179 RESID 86 (E): C 174.727 174.727 175.240 -0.513 RESID 86 (E): CA 54.585 54.585 57.865 -3.280 RESID 86 (E): CB 26.283 26.283 28.171 -1.888 RESID 86 (E): H 7.879 7.879 8.561 -0.682 RESID 87 (F): N 116.747 116.747 122.484 -5.737 RESID 87 (F): HA 4.391 4.391 4.703 -0.312 RESID 87 (F): C 173.328 173.328 173.587 -0.259 RESID 87 (F): CA 56.677 56.677 57.267 -0.590 RESID 87 (F): CB 36.740 36.740 41.422 -4.682 RESID 87 (F): H 7.783 7.783 8.278 -0.495 RESID 88 (W): N 118.843 118.843 123.909 -5.066 RESID 88 (W): CA 55.279 55.279 55.841 -0.562 RESID 88 (W): CB 27.215 27.215 31.233 -4.018 RESID 88 (W): H 7.658 7.658 7.535 0.123 RESID 89 (A): N 123.538 123.538 128.009 -4.471 RESID 89 (A): HA 4.220 4.220 4.045 0.175 RESID 89 (A): C 174.175 174.175 174.518 -0.343 RESID 89 (A): CA 49.442 49.442 51.901 -2.459 RESID 89 (A): CB 16.211 16.211 20.064 -3.853 RESID 89 (A): H 7.504 7.504 8.277 -0.773 RESID 90 (K): N 122.026 122.026 122.756 -0.730 RESID 90 (K): HA 4.456 4.456 4.718 -0.262 RESID 90 (K): C 171.953 171.953 174.291 -2.338 RESID 90 (K): CA 51.189 51.189 53.690 -2.501 RESID 90 (K): CB 29.426 29.426 33.127 -3.701 RESID 90 (K): H 7.772 7.772 8.091 -0.319 RESID 92 (K): N 124.096 124.096 124.101 -0.005 RESID 92 (K): HA 4.348 4.348 4.653 -0.305 RESID 92 (K): C 171.437 171.437 174.756 -3.319 RESID 92 (K): CA 51.110 51.110 54.514 -3.404 RESID 92 (K): CB 29.362 29.362 32.687 -3.325 RESID 92 (K): H 8.274 8.274 8.517 -0.243 N HA C CA CB H RESID 4 (D): 0.092 -0.052 -1.509 -2.125 -3.243 0.754 RESID 5 (T): 0.983 -0.177 -1.813 -2.744 -3.694 -0.028 RESID 6 (G): 1.051 ----- -2.479 -2.425 ----- 0.034 RESID 7 (V): -0.383 -0.277 -3.027 -2.462 -2.979 -0.352 RESID 8 (S): 2.119 -0.307 -3.077 -3.528 -2.921 0.231 RESID 9 (L): 3.170 0.357 3.787 -3.329 ----- 0.337 RESID 11 (S): -1.348 0.223 -2.814 -2.376 -2.015 0.162 RESID 13 (E): -0.456 ----- 0.233 -0.866 -5.968 0.103 RESID 17 (G): -4.261 ----- -3.934 -3.111 ----- -0.422 RESID 18 (S): -0.023 0.168 -6.255 -3.977 -2.499 -0.223 RESID 20 (L): 1.613 ----- -1.650 -2.194 -2.142 -0.089 RESID 21 (I): 2.925 ----- -2.047 -0.918 -3.739 0.583 RESID 22 (R): -1.753 -0.348 0.733 0.170 -3.869 -0.007 RESID 24 (A): 1.293 ----- -4.919 -5.098 -3.764 -0.926 RESID 29 (F): 5.250 -0.259 -3.165 -2.171 -3.568 -0.129 RESID 30 (V): -3.344 ----- -2.232 ----- -2.665 -0.540 RESID 32 (V): -0.759 ----- -2.840 -5.355 -2.249 0.321 RESID 33 (G): 2.977 ----- -4.478 -3.986 ----- 0.262 RESID 34 (I): -2.427 ----- -5.862 ----- -1.881 0.189 RESID 35 (A): 3.275 -0.342 -1.943 -4.037 -2.634 0.233 RESID 36 (G): -0.497 ----- -3.021 -3.485 ----- 0.207 RESID 37 (F): -1.191 ----- -2.301 -2.265 -2.813 -0.029 RESID 38 (A): -0.216 0.233 -2.708 -2.548 -2.641 0.249 RESID 39 (A): -1.871 0.137 ----- -3.264 -3.360 -0.514 RESID 40 (I): 0.410 ----- -2.628 -3.904 -2.551 -0.523 RESID 41 (V): 2.493 -0.060 -3.334 -2.814 -1.647 -0.175 RESID 42 (A): -1.281 -0.065 -2.261 -2.719 -2.573 0.817 RESID 43 (Y): 0.133 0.211 ----- -3.838 ----- -0.774 RESID 44 (G): 0.729 ----- -3.560 -2.698 ----- -0.322 RESID 45 (L): -1.499 0.127 -2.732 -3.143 -2.732 0.585 RESID 46 (Y): 1.767 ----- ----- -3.873 -2.971 -0.173 RESID 47 (K): 2.131 ----- -2.017 -5.004 -3.110 -0.271 RESID 48 (L): 2.216 ----- -1.613 -2.113 -2.916 -0.225 RESID 49 (K): -0.283 -0.038 0.143 -2.097 -3.666 0.549 RESID 50 (S): -3.231 -0.371 -3.192 -1.022 -3.866 -0.703 RESID 51 (R): -1.218 0.285 -2.699 -4.782 -1.790 -1.355 RESID 52 (G): -1.351 ----- -3.017 -2.825 ----- -0.384 RESID 53 (N): -1.124 0.386 -0.804 -3.796 -2.575 -0.267 RESID 54 (T): 1.133 -0.430 -1.167 -2.245 -3.191 -0.178 RESID 55 (K): -2.501 -0.358 -3.507 -2.531 -3.538 -0.146 RESID 56 (M): 1.245 ----- -3.132 -2.881 -3.087 0.063 RESID 57 (S): 2.899 -0.146 ----- -2.970 -4.222 -0.351 RESID 58 (I): -0.771 ----- 2.120 -0.691 -1.185 0.012 RESID 60 (L): -5.752 ----- 0.441 -0.021 -3.099 -0.712 RESID 64 (R): -0.801 -0.115 ----- -4.388 -1.440 -0.052 RESID 65 (V): -2.418 -0.071 -2.819 -2.840 -2.302 -0.396 RESID 66 (A): 1.586 0.293 -2.095 -4.642 -2.101 0.360 RESID 68 (Q): -1.516 -0.043 ----- -4.205 1.357 0.481 RESID 69 (G): -1.111 ----- -3.384 -3.546 ----- -0.101 RESID 70 (F): -1.018 -0.378 -3.424 -4.337 -2.992 -0.359 RESID 71 (V): 0.384 0.041 -3.621 -5.408 -2.625 -0.213 RESID 72 (V): 4.416 0.201 -2.399 -3.599 -1.630 -0.312 RESID 73 (G): -0.592 ----- -1.604 -2.464 ----- 0.134 RESID 74 (A): -2.591 ----- -3.017 0.351 -3.354 0.149 RESID 75 (M): 0.023 0.124 ----- -4.569 -7.171 -0.648 RESID 76 (T): -2.267 ----- -2.761 -5.761 -2.664 -0.305 RESID 77 (V): -0.930 0.071 -1.990 -5.601 -2.265 -0.174 RESID 78 (G): 3.074 ----- -4.332 -3.274 ----- 0.071 RESID 80 (G): 1.776 ----- -4.106 -3.247 ----- -0.147 RESID 81 (Y): 3.057 -0.149 -0.813 -2.230 -3.811 0.395 RESID 82 (S): 1.791 -0.186 ----- -1.398 -3.974 0.473 RESID 83 (M): -1.380 ----- -0.540 -2.419 -3.462 -0.306 RESID 84 (Y): -2.380 ----- ----- 1.094 -4.701 -0.683 RESID 85 (R): -3.829 ----- -0.138 -2.179 -1.857 -0.437 RESID 86 (E): -2.062 -0.179 -0.513 -3.280 -1.888 -0.682 RESID 87 (F): -5.737 -0.312 -0.259 -0.590 -4.682 -0.495 RESID 88 (W): -5.066 ----- ----- -0.562 -4.018 0.123 RESID 89 (A): -4.471 0.175 -0.343 -2.459 -3.853 -0.773 RESID 90 (K): -0.730 -0.262 -2.338 -2.501 -3.701 -0.319 RESID 92 (K): -0.005 -0.305 -3.319 -3.404 -3.325 -0.243 DATA CS_STAT_INFO N RMS: 2.358 ppm Count: 71 Average Difference: 0.320 +/- 2.353 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 53 Average Difference: -0.002 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 2.806 ppm Count: 61 Average Difference: 2.220 +/- 1.730 ppm DATA CS_STAT_INFO CA RMS: 3.212 ppm Count: 69 Average Difference: 2.873 +/- 1.449 ppm DATA CS_STAT_INFO CB RMS: 3.208 ppm Count: 59 Average Difference: 2.983 +/- 1.190 ppm DATA CS_STAT_INFO HN RMS: 0.428 ppm Count: 71 Average Difference: 0.121 +/- 0.413 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.537 113.537 119.713 -6.176 RESID 3 (T): C 171.570 171.570 173.741 -2.171 RESID 3 (T): CA 59.163 59.163 62.905 -3.742 RESID 3 (T): CB 66.955 66.955 69.501 -2.546 RESID 3 (T): H 7.939 7.939 7.773 0.166 RESID 4 (D): N 123.654 123.654 123.764 -0.110 RESID 4 (D): HA 4.638 4.638 4.709 -0.071 RESID 4 (D): C 173.571 173.571 175.880 -2.309 RESID 4 (D): CA 51.553 51.553 53.763 -2.210 RESID 4 (D): CB 38.343 38.343 41.959 -3.616 RESID 4 (D): H 8.398 8.398 8.370 0.028 RESID 5 (T): N 113.744 113.744 115.868 -2.124 RESID 5 (T): HA 4.287 4.287 4.091 0.196 RESID 5 (T): C 172.510 172.510 174.559 -2.049 RESID 5 (T): CA 58.981 58.981 63.191 -4.210 RESID 5 (T): CB 66.609 66.609 68.153 -1.544 RESID 5 (T): H 7.989 7.989 8.527 -0.538 RESID 6 (G): N 111.570 111.570 110.498 1.072 RESID 6 (G): C 171.199 171.199 173.586 -2.387 RESID 6 (G): CA 42.276 42.276 45.036 -2.760 RESID 6 (G): H 8.257 8.257 8.646 -0.389 RESID 7 (V): N 119.651 119.651 120.822 -1.171 RESID 7 (V): HA 3.950 3.950 4.408 -0.458 RESID 7 (V): C 172.797 172.797 174.688 -1.891 RESID 7 (V): CA 59.257 59.257 61.958 -2.701 RESID 7 (V): CB 30.196 30.196 30.942 -0.746 RESID 7 (V): H 7.812 7.812 8.035 -0.223 RESID 8 (S): N 120.560 120.560 119.517 1.043 RESID 8 (S): HA 4.151 4.151 4.623 -0.472 RESID 8 (S): C 171.074 171.074 172.587 -1.513 RESID 8 (S): CA 55.087 55.087 58.888 -3.801 RESID 8 (S): CB 60.773 60.773 63.402 -2.629 RESID 8 (S): H 8.267 8.267 7.956 0.311 RESID 9 (L): N 125.203 125.203 125.521 -0.318 RESID 9 (L): HA 4.497 4.497 4.879 -0.382 RESID 9 (L): C 178.103 178.103 173.843 4.260 RESID 9 (L): CA 51.037 51.037 52.664 -1.627 RESID 9 (L): H 8.369 8.369 8.448 -0.079 RESID 11 (S): N 116.191 116.191 116.343 -0.152 RESID 11 (S): HA 4.368 4.368 4.499 -0.131 RESID 11 (S): C 171.547 171.547 173.797 -2.250 RESID 11 (S): CA 56.798 56.798 58.742 -1.944 RESID 11 (S): CB 61.173 61.173 64.356 -3.183 RESID 11 (S): H 8.137 8.137 8.627 -0.490 RESID 13 (E): N 119.076 119.076 123.931 -4.855 RESID 13 (E): C 175.685 175.685 175.635 0.050 RESID 13 (E): CA 54.767 54.767 58.600 -3.833 RESID 13 (E): CB 24.848 24.848 29.511 -4.663 RESID 13 (E): H 8.175 8.175 8.847 -0.672 RESID 17 (G): N 107.976 107.976 110.921 -2.945 RESID 17 (G): C 172.237 172.237 176.291 -4.054 RESID 17 (G): CA 44.087 44.087 47.239 -3.152 RESID 17 (G): H 8.465 8.465 8.516 -0.051 RESID 18 (S): N 116.743 116.743 116.497 0.246 RESID 18 (S): HA 4.196 4.196 4.164 0.032 RESID 18 (S): C 170.614 170.614 177.089 -6.475 RESID 18 (S): CA 58.101 58.101 61.536 -3.435 RESID 18 (S): CB 60.283 60.283 62.819 -2.535 RESID 18 (S): H 8.171 8.171 8.285 -0.114 RESID 20 (L): N 120.650 120.650 119.196 1.454 RESID 20 (L): C 175.660 175.660 177.709 -2.049 RESID 20 (L): CA 54.767 54.767 57.453 -2.686 RESID 20 (L): CB 39.241 39.241 42.248 -3.006 RESID 20 (L): H 7.875 7.875 7.896 -0.021 RESID 21 (I): N 118.719 118.719 115.941 2.778 RESID 21 (I): C 174.739 174.739 176.127 -1.388 RESID 21 (I): CA 61.345 61.345 61.763 -0.418 RESID 21 (I): CB 34.751 34.751 38.364 -3.613 RESID 21 (I): H 7.918 7.918 7.391 0.527 RESID 22 (R): N 119.064 119.064 118.609 0.455 RESID 22 (R): HA 3.952 3.952 3.890 0.062 RESID 22 (R): C 176.041 176.041 175.862 0.179 RESID 22 (R): CA 56.525 56.525 56.612 -0.087 RESID 22 (R): CB 26.136 26.136 28.248 -2.112 RESID 22 (R): H 7.718 7.718 7.817 -0.099 RESID 24 (A): N 124.725 124.725 123.319 1.406 RESID 24 (A): C 173.303 173.303 176.818 -3.515 RESID 24 (A): CA 47.884 47.884 53.056 -5.172 RESID 24 (A): CB 15.313 15.313 17.484 -2.171 RESID 24 (A): H 7.485 7.485 8.546 -1.061 RESID 29 (F): N 122.535 122.535 123.274 -0.739 RESID 29 (F): HA 4.316 4.316 4.493 -0.177 RESID 29 (F): C 173.309 173.309 176.459 -3.150 RESID 29 (F): CA 56.646 56.646 58.583 -1.937 RESID 29 (F): CB 35.970 35.970 38.129 -2.159 RESID 29 (F): H 8.155 8.155 8.412 -0.257 RESID 30 (V): N 118.906 118.906 123.464 -4.558 RESID 30 (V): C 172.935 172.935 175.309 -2.374 RESID 30 (V): CB 26.970 26.970 29.249 -2.279 RESID 30 (V): H 7.676 7.676 7.618 0.058 RESID 32 (V): N 118.717 118.717 119.109 -0.392 RESID 32 (V): C 174.458 174.458 177.736 -3.278 RESID 32 (V): CA 60.527 60.527 66.778 -6.251 RESID 32 (V): CB 29.298 29.298 31.421 -2.123 RESID 32 (V): H 7.651 7.651 7.676 -0.025 RESID 33 (G): N 110.345 110.345 107.768 2.577 RESID 33 (G): C 172.161 172.161 176.628 -4.467 RESID 33 (G): CA 42.882 42.882 47.180 -4.298 RESID 33 (G): H 8.280 8.280 8.574 -0.294 RESID 34 (I): N 120.401 120.401 123.207 -2.806 RESID 34 (I): C 172.023 172.023 177.736 -5.713 RESID 34 (I): CB 35.007 35.007 37.869 -2.862 RESID 34 (I): H 8.186 8.186 8.222 -0.036 RESID 35 (A): N 124.525 124.525 121.143 3.382 RESID 35 (A): HA 3.791 3.791 4.175 -0.384 RESID 35 (A): C 177.792 177.792 179.616 -1.824 RESID 35 (A): CA 51.553 51.553 55.548 -3.995 RESID 35 (A): CB 15.441 15.441 17.980 -2.539 RESID 35 (A): H 8.303 8.303 8.350 -0.047 RESID 36 (G): N 107.031 107.031 107.745 -0.714 RESID 36 (G): C 173.045 173.045 175.919 -2.874 RESID 36 (G): CA 43.657 43.657 47.045 -3.388 RESID 36 (G): H 8.216 8.216 8.089 0.127 RESID 37 (F): N 122.323 122.323 123.460 -1.137 RESID 37 (F): C 174.383 174.383 177.028 -2.645 RESID 37 (F): CA 58.192 58.192 61.051 -2.859 RESID 37 (F): CB 36.162 36.162 39.166 -3.003 RESID 37 (F): H 8.136 8.136 8.546 -0.410 RESID 38 (A): N 121.349 121.349 122.123 -0.774 RESID 38 (A): HA 3.855 3.855 4.006 -0.151 RESID 38 (A): C 176.706 176.706 179.358 -2.652 RESID 38 (A): CA 52.614 52.614 55.466 -2.852 RESID 38 (A): CB 15.249 15.249 17.955 -2.706 RESID 38 (A): H 8.548 8.548 8.432 0.116 RESID 39 (A): N 119.651 119.651 121.535 -1.884 RESID 39 (A): HA 4.123 4.123 3.979 0.144 RESID 39 (A): CA 51.826 51.826 55.088 -3.262 RESID 39 (A): CB 14.864 14.864 18.279 -3.414 RESID 39 (A): H 7.817 7.817 8.345 -0.528 RESID 40 (I): N 120.010 120.010 119.576 0.434 RESID 40 (I): C 175.282 175.282 178.109 -2.827 RESID 40 (I): CA 61.558 61.558 65.562 -4.004 RESID 40 (I): CB 35.264 35.264 37.658 -2.394 RESID 40 (I): H 7.678 7.678 8.313 -0.635 RESID 41 (V): N 121.134 121.134 119.160 1.974 RESID 41 (V): HA 3.469 3.469 3.443 0.026 RESID 41 (V): C 174.825 174.825 177.651 -2.826 RESID 41 (V): CA 63.741 63.741 67.100 -3.359 RESID 41 (V): CB 29.490 29.490 31.090 -1.600 RESID 41 (V): H 7.930 7.930 8.128 -0.198 RESID 42 (A): N 121.239 121.239 121.907 -0.668 RESID 42 (A): HA 3.949 3.949 3.951 -0.002 RESID 42 (A): C 177.342 177.342 179.422 -2.080 RESID 42 (A): CA 52.371 52.371 55.298 -2.927 RESID 42 (A): CB 15.185 15.185 17.949 -2.764 RESID 42 (A): H 8.255 8.255 7.967 0.288 RESID 43 (Y): N 119.612 119.612 119.531 0.081 RESID 43 (Y): HA 4.303 4.303 3.978 0.326 RESID 43 (Y): CA 58.253 58.253 61.325 -3.072 RESID 43 (Y): H 8.054 8.054 8.740 -0.686 RESID 44 (G): N 107.490 107.490 106.668 0.822 RESID 44 (G): C 172.495 172.495 175.652 -3.157 RESID 44 (G): CA 44.669 44.669 47.153 -2.484 RESID 44 (G): H 8.580 8.580 8.511 0.069 RESID 45 (L): N 121.710 121.710 123.813 -2.103 RESID 45 (L): HA 3.995 3.995 3.921 0.074 RESID 45 (L): C 176.065 176.065 178.382 -2.317 RESID 45 (L): CA 54.948 54.948 58.309 -3.361 RESID 45 (L): CB 39.306 39.306 41.972 -2.666 RESID 45 (L): H 8.597 8.597 8.287 0.310 RESID 46 (Y): N 120.296 120.296 118.552 1.744 RESID 46 (Y): CA 57.910 57.910 61.519 -3.609 RESID 46 (Y): CB 35.136 35.136 38.480 -3.344 RESID 46 (Y): H 8.083 8.083 8.515 -0.432 RESID 47 (K): N 120.538 120.538 118.503 2.035 RESID 47 (K): C 176.556 176.556 178.517 -1.961 RESID 47 (K): CA 54.554 54.554 59.279 -4.725 RESID 47 (K): CB 29.362 29.362 32.775 -3.413 RESID 47 (K): H 8.118 8.118 8.128 -0.010 RESID 48 (L): N 120.392 120.392 118.361 2.031 RESID 48 (L): C 176.151 176.151 177.706 -1.555 RESID 48 (L): CA 55.279 55.279 57.437 -2.158 RESID 48 (L): CB 39.241 39.241 42.327 -3.086 RESID 48 (L): H 8.090 8.090 8.436 -0.346 RESID 49 (K): N 118.795 118.795 118.414 0.381 RESID 49 (K): HA 3.995 3.995 4.062 -0.067 RESID 49 (K): C 175.464 175.464 176.169 -0.705 RESID 49 (K): CA 55.434 55.434 57.251 -1.817 RESID 49 (K): CB 29.490 29.490 32.892 -3.402 RESID 49 (K): H 8.016 8.016 7.377 0.639 RESID 50 (S): N 114.169 114.169 120.560 -6.391 RESID 50 (S): HA 4.262 4.262 4.500 -0.238 RESID 50 (S): C 172.273 172.273 173.687 -1.414 RESID 50 (S): CA 56.555 56.555 57.923 -1.368 RESID 50 (S): CB 60.540 60.540 61.999 -1.460 RESID 50 (S): H 7.709 7.709 8.664 -0.955 RESID 51 (R): N 121.428 121.428 127.907 -6.479 RESID 51 (R): HA 4.270 4.270 4.440 -0.170 RESID 51 (R): C 174.261 174.261 174.479 -0.218 RESID 51 (R): CA 53.493 53.493 55.967 -2.474 RESID 51 (R): CB 27.566 27.566 30.638 -3.072 RESID 51 (R): H 7.574 7.574 7.629 -0.055 RESID 52 (G): N 108.289 108.289 113.821 -5.532 RESID 52 (G): C 171.069 171.069 173.962 -2.893 RESID 52 (G): CA 42.594 42.594 44.357 -1.763 RESID 52 (G): H 8.082 8.082 8.521 -0.439 RESID 53 (N): N 118.991 118.991 119.002 -0.011 RESID 53 (N): HA 4.738 4.738 4.504 0.234 RESID 53 (N): C 172.785 172.785 173.850 -1.065 RESID 53 (N): CA 50.401 50.401 54.024 -3.623 RESID 53 (N): CB 36.162 36.162 39.043 -2.881 RESID 53 (N): H 8.219 8.219 8.501 -0.282 RESID 54 (T): N 115.734 115.734 113.690 2.044 RESID 54 (T): HA 4.196 4.196 4.534 -0.338 RESID 54 (T): C 171.744 171.744 173.996 -2.252 RESID 54 (T): CA 59.678 59.678 61.721 -2.043 RESID 54 (T): CB 66.891 66.891 70.358 -3.466 RESID 54 (T): H 8.059 8.059 8.192 -0.133 RESID 55 (K): N 123.495 123.495 126.929 -3.434 RESID 55 (K): HA 4.220 4.220 4.448 -0.228 RESID 55 (K): C 173.959 173.959 174.643 -0.684 RESID 55 (K): CA 54.253 54.253 56.985 -2.732 RESID 55 (K): CB 29.875 29.875 33.203 -3.328 RESID 55 (K): H 8.303 8.303 8.619 -0.316 RESID 56 (M): N 121.473 121.473 118.800 2.673 RESID 56 (M): C 173.045 173.045 174.250 -1.205 RESID 56 (M): CA 53.129 53.129 55.845 -2.716 RESID 56 (M): CB 30.153 30.153 34.849 -4.696 RESID 56 (M): H 8.209 8.209 8.016 0.193 RESID 57 (S): N 116.897 116.897 118.799 -1.902 RESID 57 (S): HA 4.413 4.413 4.651 -0.238 RESID 57 (S): CA 55.464 55.464 58.219 -2.755 RESID 57 (S): CB 60.698 60.698 63.601 -2.903 RESID 57 (S): H 7.974 7.974 8.408 -0.434 RESID 58 (I): N 122.373 122.373 125.324 -2.951 RESID 58 (I): C 176.409 176.409 176.681 -0.272 RESID 58 (I): CA 61.181 61.181 63.333 -2.152 RESID 58 (I): CB 35.970 35.970 37.655 -1.685 RESID 58 (I): H 8.055 8.055 8.661 -0.606 RESID 60 (L): N 121.281 121.281 124.975 -3.694 RESID 60 (L): C 176.151 176.151 176.286 -0.135 RESID 60 (L): CA 55.646 55.646 55.069 0.577 RESID 60 (L): CB 39.370 39.370 42.859 -3.489 RESID 60 (L): H 8.104 8.104 8.246 -0.142 RESID 64 (R): N 121.168 121.168 121.059 0.109 RESID 64 (R): HA 4.241 4.241 4.319 -0.078 RESID 64 (R): CA 53.227 53.227 57.238 -4.011 RESID 64 (R): CB 29.555 29.555 31.585 -2.030 RESID 64 (R): H 8.194 8.194 7.573 0.621 RESID 65 (V): N 119.295 119.295 121.830 -2.535 RESID 65 (V): HA 3.877 3.877 3.775 0.102 RESID 65 (V): C 174.347 174.347 177.288 -2.941 RESID 65 (V): CA 62.015 62.015 66.008 -3.993 RESID 65 (V): CB 29.362 29.362 31.957 -2.595 RESID 65 (V): H 7.979 7.979 8.559 -0.580 RESID 66 (A): N 124.247 124.247 122.190 2.057 RESID 66 (A): HA 4.220 4.220 3.935 0.285 RESID 66 (A): C 177.256 177.256 179.160 -1.904 RESID 66 (A): CA 50.825 50.825 55.274 -4.449 RESID 66 (A): CB 15.762 15.762 17.447 -1.685 RESID 66 (A): H 8.008 8.008 7.727 0.281 RESID 68 (Q): N 117.231 117.231 118.714 -1.483 RESID 68 (Q): HA 4.123 4.123 4.133 -0.010 RESID 68 (Q): CA 54.888 54.888 58.651 -3.763 RESID 68 (Q): CB 29.811 29.811 28.277 1.534 RESID 68 (Q): H 8.135 8.135 7.586 0.549 RESID 69 (G): N 107.387 107.387 108.361 -0.974 RESID 69 (G): C 172.710 172.710 175.591 -2.881 RESID 69 (G): CA 43.454 43.454 46.955 -3.501 RESID 69 (G): H 8.173 8.173 8.404 -0.231 RESID 70 (F): N 121.437 121.437 123.075 -1.638 RESID 70 (F): HA 3.834 3.834 4.174 -0.340 RESID 70 (F): C 173.909 173.909 177.263 -3.354 RESID 70 (F): CA 57.222 57.222 61.133 -3.911 RESID 70 (F): CB 36.483 36.483 39.329 -2.846 RESID 70 (F): H 7.987 7.987 8.296 -0.309 RESID 71 (V): N 120.458 120.458 119.425 1.033 RESID 71 (V): HA 3.748 3.748 3.689 0.059 RESID 71 (V): C 173.909 173.909 177.931 -4.022 RESID 71 (V): CA 62.225 62.225 67.242 -5.017 RESID 71 (V): CB 29.298 29.298 31.392 -2.094 RESID 71 (V): H 7.871 7.871 8.347 -0.476 RESID 72 (V): N 121.160 121.160 119.286 1.874 RESID 72 (V): HA 3.941 3.941 3.523 0.418 RESID 72 (V): C 175.295 175.295 178.128 -2.833 RESID 72 (V): CA 62.507 62.507 66.645 -4.138 RESID 72 (V): CB 29.490 29.490 30.767 -1.277 RESID 72 (V): H 8.081 8.081 8.246 -0.165 RESID 73 (G): N 108.146 108.146 106.633 1.513 RESID 73 (G): C 173.512 173.512 175.585 -2.073 RESID 73 (G): CA 44.374 44.374 47.432 -3.058 RESID 73 (G): H 8.283 8.283 8.182 0.101 RESID 74 (A): N 121.955 121.955 124.475 -2.520 RESID 74 (A): C 176.781 176.781 179.480 -2.699 RESID 74 (A): CA 55.282 55.282 54.926 0.356 RESID 74 (A): CB 14.919 14.919 18.085 -3.166 RESID 74 (A): H 8.117 8.117 7.775 0.342 RESID 75 (M): N 117.534 117.534 118.454 -0.920 RESID 75 (M): HA 4.270 4.270 4.027 0.243 RESID 75 (M): CA 54.979 54.979 58.693 -3.714 RESID 75 (M): CB 25.641 25.641 32.056 -6.415 RESID 75 (M): H 8.167 8.167 8.624 -0.457 RESID 76 (T): N 115.495 115.495 114.144 1.351 RESID 76 (T): C 173.959 173.959 176.779 -2.820 RESID 76 (T): CA 62.073 62.073 66.068 -3.995 RESID 76 (T): CB 66.155 66.155 68.217 -2.062 RESID 76 (T): H 7.870 7.870 8.166 -0.296 RESID 77 (V): N 120.223 120.223 122.006 -1.783 RESID 77 (V): HA 3.752 3.752 3.558 0.194 RESID 77 (V): C 175.956 175.956 178.363 -2.407 RESID 77 (V): CA 61.921 61.921 66.112 -4.191 RESID 77 (V): CB 29.234 29.234 30.748 -1.514 RESID 77 (V): H 8.030 8.030 7.990 0.040 RESID 78 (G): N 110.572 110.572 107.604 2.968 RESID 78 (G): C 172.247 172.247 176.227 -3.980 RESID 78 (G): CA 44.117 44.117 47.106 -2.989 RESID 78 (G): H 8.236 8.236 8.363 -0.127 RESID 80 (G): N 108.176 108.176 106.776 1.400 RESID 80 (G): C 172.088 172.088 175.413 -3.325 RESID 80 (G): CA 44.152 44.152 46.882 -2.730 RESID 80 (G): H 8.333 8.333 8.228 0.105 RESID 81 (Y): N 121.820 121.820 119.897 1.923 RESID 81 (Y): HA 4.368 4.368 4.384 -0.016 RESID 81 (Y): C 174.645 174.645 175.135 -0.490 RESID 81 (Y): CA 57.920 57.920 58.707 -0.787 RESID 81 (Y): CB 35.521 35.521 38.830 -3.309 RESID 81 (Y): H 8.430 8.430 7.955 0.475 RESID 82 (S): N 115.592 115.592 115.401 0.191 RESID 82 (S): HA 4.048 4.048 4.266 -0.218 RESID 82 (S): CA 58.647 58.647 59.066 -0.419 RESID 82 (S): CB 59.258 59.258 63.905 -4.647 RESID 82 (S): H 8.238 8.238 7.590 0.648 RESID 83 (M): N 120.864 120.864 123.244 -2.380 RESID 83 (M): C 174.629 174.629 177.265 -2.636 RESID 83 (M): CA 53.069 53.069 57.792 -4.723 RESID 83 (M): CB 29.747 29.747 32.191 -2.445 RESID 83 (M): H 8.165 8.165 8.517 -0.352 RESID 84 (Y): N 120.529 120.529 117.362 3.167 RESID 84 (Y): CA 57.837 57.837 60.690 -2.853 RESID 84 (Y): CB 35.777 35.777 38.015 -2.238 RESID 84 (Y): H 8.073 8.073 8.651 -0.578 RESID 85 (R): N 118.716 118.716 119.017 -0.301 RESID 85 (R): C 175.108 175.108 175.034 0.074 RESID 85 (R): CA 55.130 55.130 56.934 -1.804 RESID 85 (R): CB 27.373 27.373 30.094 -2.721 RESID 85 (R): H 8.040 8.040 8.629 -0.589 RESID 86 (E): N 117.656 117.656 118.356 -0.700 RESID 86 (E): HA 3.909 3.909 4.013 -0.104 RESID 86 (E): C 174.727 174.727 175.286 -0.559 RESID 86 (E): CA 54.585 54.585 57.368 -2.783 RESID 86 (E): CB 26.283 26.283 29.701 -3.418 RESID 86 (E): H 7.879 7.879 8.682 -0.803 RESID 87 (F): N 116.747 116.747 122.375 -5.628 RESID 87 (F): HA 4.391 4.391 4.907 -0.516 RESID 87 (F): C 173.328 173.328 175.791 -2.463 RESID 87 (F): CA 56.677 56.677 56.426 0.251 RESID 87 (F): CB 36.740 36.740 39.681 -2.941 RESID 87 (F): H 7.783 7.783 7.513 0.270 RESID 88 (W): N 118.843 118.843 122.456 -3.613 RESID 88 (W): CA 55.279 55.279 59.578 -4.299 RESID 88 (W): CB 27.215 27.215 29.091 -1.877 RESID 88 (W): H 7.658 7.658 8.278 -0.620 RESID 89 (A): N 123.538 123.538 122.719 0.819 RESID 89 (A): HA 4.220 4.220 4.295 -0.075 RESID 89 (A): C 174.175 174.175 176.521 -2.346 RESID 89 (A): CA 49.442 49.442 52.256 -2.814 RESID 89 (A): CB 16.211 16.211 17.867 -1.656 RESID 89 (A): H 7.504 7.504 8.118 -0.614 RESID 90 (K): N 122.026 122.026 120.225 1.801 RESID 90 (K): HA 4.456 4.456 4.127 0.329 RESID 90 (K): C 171.953 171.953 175.347 -3.394 RESID 90 (K): CA 51.189 51.189 56.444 -5.255 RESID 90 (K): CB 29.426 29.426 32.158 -2.732 RESID 90 (K): H 7.772 7.772 8.595 -0.823 RESID 92 (K): N 124.096 124.096 119.810 4.286 RESID 92 (K): HA 4.348 4.348 4.681 -0.333 RESID 92 (K): C 171.437 171.437 174.315 -2.878 RESID 92 (K): CA 51.110 51.110 54.154 -3.044 RESID 92 (K): CB 29.362 29.362 33.708 -4.346 RESID 92 (K): H 8.274 8.274 7.979 0.295 N HA C CA CB H RESID 4 (D): -0.110 -0.071 -2.309 -2.210 -3.616 0.028 RESID 5 (T): -2.124 0.196 -2.049 -4.210 -1.544 -0.538 RESID 6 (G): 1.072 ----- -2.387 -2.760 ----- -0.389 RESID 7 (V): -1.171 -0.458 -1.891 -2.701 -0.746 -0.223 RESID 8 (S): 1.043 -0.472 -1.513 -3.801 -2.629 0.311 RESID 9 (L): -0.318 -0.382 4.260 -1.627 ----- -0.079 RESID 11 (S): -0.152 -0.131 -2.250 -1.944 -3.183 -0.490 RESID 13 (E): -4.855 ----- 0.050 -3.833 -4.663 -0.672 RESID 17 (G): -2.945 ----- -4.054 -3.152 ----- -0.051 RESID 18 (S): 0.246 0.032 -6.475 -3.435 -2.535 -0.114 RESID 20 (L): 1.454 ----- -2.049 -2.686 -3.006 -0.021 RESID 21 (I): 2.778 ----- -1.388 -0.418 -3.613 0.527 RESID 22 (R): 0.455 0.062 0.179 -0.087 -2.112 -0.099 RESID 24 (A): 1.406 ----- -3.515 -5.172 -2.171 -1.061 RESID 29 (F): -0.739 -0.177 -3.150 -1.937 -2.159 -0.257 RESID 30 (V): -4.558 ----- -2.374 ----- -2.279 0.058 RESID 32 (V): -0.392 ----- -3.278 -6.251 -2.123 -0.025 RESID 33 (G): 2.577 ----- -4.467 -4.298 ----- -0.294 RESID 34 (I): -2.806 ----- -5.713 ----- -2.862 -0.036 RESID 35 (A): 3.382 -0.384 -1.824 -3.995 -2.539 -0.047 RESID 36 (G): -0.714 ----- -2.874 -3.388 ----- 0.127 RESID 37 (F): -1.137 ----- -2.645 -2.859 -3.003 -0.410 RESID 38 (A): -0.774 -0.151 -2.652 -2.852 -2.706 0.116 RESID 39 (A): -1.884 0.144 ----- -3.262 -3.414 -0.528 RESID 40 (I): 0.434 ----- -2.827 -4.004 -2.394 -0.635 RESID 41 (V): 1.974 0.026 -2.826 -3.359 -1.600 -0.198 RESID 42 (A): -0.668 -0.002 -2.080 -2.927 -2.764 0.288 RESID 43 (Y): 0.081 0.326 ----- -3.072 ----- -0.686 RESID 44 (G): 0.822 ----- -3.157 -2.484 ----- 0.069 RESID 45 (L): -2.103 0.074 -2.317 -3.361 -2.666 0.310 RESID 46 (Y): 1.744 ----- ----- -3.609 -3.344 -0.432 RESID 47 (K): 2.035 ----- -1.961 -4.725 -3.413 -0.010 RESID 48 (L): 2.031 ----- -1.555 -2.158 -3.086 -0.346 RESID 49 (K): 0.381 -0.067 -0.705 -1.817 -3.402 0.639 RESID 50 (S): -6.391 -0.238 -1.414 -1.368 -1.460 -0.955 RESID 51 (R): -6.479 -0.170 -0.218 -2.474 -3.072 -0.055 RESID 52 (G): -5.532 ----- -2.893 -1.763 ----- -0.439 RESID 53 (N): -0.011 0.234 -1.065 -3.623 -2.881 -0.282 RESID 54 (T): 2.044 -0.338 -2.252 -2.043 -3.466 -0.133 RESID 55 (K): -3.434 -0.228 -0.684 -2.732 -3.328 -0.316 RESID 56 (M): 2.673 ----- -1.205 -2.716 -4.696 0.193 RESID 57 (S): -1.902 -0.238 ----- -2.755 -2.903 -0.434 RESID 58 (I): -2.951 ----- -0.272 -2.152 -1.685 -0.606 RESID 60 (L): -3.694 ----- -0.135 0.577 -3.489 -0.142 RESID 64 (R): 0.109 -0.078 ----- -4.011 -2.030 0.621 RESID 65 (V): -2.535 0.102 -2.941 -3.993 -2.595 -0.580 RESID 66 (A): 2.057 0.285 -1.904 -4.449 -1.685 0.281 RESID 68 (Q): -1.483 -0.010 ----- -3.763 1.534 0.549 RESID 69 (G): -0.974 ----- -2.881 -3.501 ----- -0.231 RESID 70 (F): -1.638 -0.340 -3.354 -3.911 -2.846 -0.309 RESID 71 (V): 1.033 0.059 -4.022 -5.017 -2.094 -0.476 RESID 72 (V): 1.874 0.418 -2.833 -4.138 -1.277 -0.165 RESID 73 (G): 1.513 ----- -2.073 -3.058 ----- 0.101 RESID 74 (A): -2.520 ----- -2.699 0.356 -3.166 0.342 RESID 75 (M): -0.920 0.243 ----- -3.714 -6.415 -0.457 RESID 76 (T): 1.351 ----- -2.820 -3.995 -2.062 -0.296 RESID 77 (V): -1.783 0.194 -2.407 -4.191 -1.514 0.040 RESID 78 (G): 2.968 ----- -3.980 -2.989 ----- -0.127 RESID 80 (G): 1.400 ----- -3.325 -2.730 ----- 0.105 RESID 81 (Y): 1.923 -0.016 -0.490 -0.787 -3.309 0.475 RESID 82 (S): 0.191 -0.218 ----- -0.419 -4.647 0.648 RESID 83 (M): -2.380 ----- -2.636 -4.723 -2.445 -0.352 RESID 84 (Y): 3.167 ----- ----- -2.853 -2.238 -0.578 RESID 85 (R): -0.301 ----- 0.074 -1.804 -2.721 -0.589 RESID 86 (E): -0.700 -0.104 -0.559 -2.783 -3.418 -0.803 RESID 87 (F): -5.628 -0.516 -2.463 0.251 -2.941 0.270 RESID 88 (W): -3.613 ----- ----- -4.299 -1.877 -0.620 RESID 89 (A): 0.819 -0.075 -2.346 -2.814 -1.656 -0.614 RESID 90 (K): 1.801 0.329 -3.394 -5.255 -2.732 -0.823 RESID 92 (K): 4.286 -0.333 -2.878 -3.044 -4.346 0.295 DATA CS_STAT_INFO N RMS: 2.548 ppm Count: 71 Average Difference: 0.498 +/- 2.517 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 53 Average Difference: 0.006 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 2.681 ppm Count: 61 Average Difference: 2.197 +/- 1.549 ppm DATA CS_STAT_INFO CA RMS: 3.264 ppm Count: 69 Average Difference: 2.968 +/- 1.367 ppm DATA CS_STAT_INFO CB RMS: 2.920 ppm Count: 59 Average Difference: 2.705 +/- 1.111 ppm DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 71 Average Difference: 0.161 +/- 0.395 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.537 113.537 118.301 -4.764 RESID 3 (T): C 171.570 171.570 173.075 -1.505 RESID 3 (T): CA 59.163 59.163 62.260 -3.097 RESID 3 (T): CB 66.955 66.955 70.608 -3.653 RESID 3 (T): H 7.939 7.939 8.073 -0.134 RESID 4 (D): N 123.654 123.654 126.663 -3.009 RESID 4 (D): HA 4.638 4.638 4.879 -0.241 RESID 4 (D): C 173.571 173.571 175.229 -1.658 RESID 4 (D): CA 51.553 51.553 53.975 -2.422 RESID 4 (D): CB 38.343 38.343 41.857 -3.514 RESID 4 (D): H 8.398 8.398 8.525 -0.127 RESID 5 (T): N 113.744 113.744 113.173 0.571 RESID 5 (T): HA 4.287 4.287 4.584 -0.297 RESID 5 (T): C 172.510 172.510 174.982 -2.472 RESID 5 (T): CA 58.981 58.981 60.884 -1.903 RESID 5 (T): CB 66.609 66.609 69.450 -2.841 RESID 5 (T): H 7.989 7.989 7.930 0.059 RESID 6 (G): N 111.570 111.570 116.022 -4.452 RESID 6 (G): C 171.199 171.199 174.006 -2.807 RESID 6 (G): CA 42.276 42.276 45.043 -2.767 RESID 6 (G): H 8.257 8.257 8.450 -0.193 RESID 7 (V): N 119.651 119.651 122.620 -2.969 RESID 7 (V): HA 3.950 3.950 4.269 -0.319 RESID 7 (V): C 172.797 172.797 175.088 -2.291 RESID 7 (V): CA 59.257 59.257 60.909 -1.652 RESID 7 (V): CB 30.196 30.196 30.817 -0.621 RESID 7 (V): H 7.812 7.812 8.332 -0.520 RESID 8 (S): N 120.560 120.560 118.473 2.087 RESID 8 (S): HA 4.151 4.151 4.348 -0.197 RESID 8 (S): C 171.074 171.074 172.836 -1.762 RESID 8 (S): CA 55.087 55.087 58.268 -3.181 RESID 8 (S): CB 60.773 60.773 64.479 -3.706 RESID 8 (S): H 8.267 8.267 7.759 0.508 RESID 9 (L): N 125.203 125.203 120.820 4.383 RESID 9 (L): HA 4.497 4.497 4.186 0.311 RESID 9 (L): C 178.103 178.103 175.007 3.096 RESID 9 (L): CA 51.037 51.037 55.655 -4.618 RESID 9 (L): H 8.369 8.369 7.887 0.482 RESID 11 (S): N 116.191 116.191 113.636 2.555 RESID 11 (S): HA 4.368 4.368 4.353 0.015 RESID 11 (S): C 171.547 171.547 172.805 -1.258 RESID 11 (S): CA 56.798 56.798 58.516 -1.718 RESID 11 (S): CB 61.173 61.173 63.650 -2.477 RESID 11 (S): H 8.137 8.137 8.184 -0.047 RESID 13 (E): N 119.076 119.076 123.782 -4.706 RESID 13 (E): C 175.685 175.685 175.736 -0.051 RESID 13 (E): CA 54.767 54.767 56.539 -1.772 RESID 13 (E): CB 24.848 24.848 31.128 -6.280 RESID 13 (E): H 8.175 8.175 8.304 -0.129 RESID 17 (G): N 107.976 107.976 108.834 -0.858 RESID 17 (G): C 172.237 172.237 175.359 -3.122 RESID 17 (G): CA 44.087 44.087 46.998 -2.911 RESID 17 (G): H 8.465 8.465 8.611 -0.146 RESID 18 (S): N 116.743 116.743 116.943 -0.200 RESID 18 (S): HA 4.196 4.196 4.086 0.110 RESID 18 (S): C 170.614 170.614 176.752 -6.138 RESID 18 (S): CA 58.101 58.101 61.602 -3.501 RESID 18 (S): CB 60.283 60.283 62.597 -2.314 RESID 18 (S): H 8.171 8.171 8.303 -0.132 RESID 20 (L): N 120.650 120.650 118.233 2.417 RESID 20 (L): C 175.660 175.660 177.329 -1.669 RESID 20 (L): CA 54.767 54.767 57.157 -2.390 RESID 20 (L): CB 39.241 39.241 42.602 -3.361 RESID 20 (L): H 7.875 7.875 7.749 0.126 RESID 21 (I): N 118.719 118.719 115.155 3.564 RESID 21 (I): C 174.739 174.739 176.089 -1.350 RESID 21 (I): CA 61.345 61.345 61.401 -0.056 RESID 21 (I): CB 34.751 34.751 38.468 -3.716 RESID 21 (I): H 7.918 7.918 7.328 0.590 RESID 22 (R): N 119.064 119.064 122.360 -3.296 RESID 22 (R): HA 3.952 3.952 4.159 -0.207 RESID 22 (R): C 176.041 176.041 175.308 0.733 RESID 22 (R): CA 56.525 56.525 56.936 -0.411 RESID 22 (R): CB 26.136 26.136 29.762 -3.626 RESID 22 (R): H 7.718 7.718 7.670 0.048 RESID 24 (A): N 124.725 124.725 127.979 -3.254 RESID 24 (A): C 173.303 173.303 176.873 -3.570 RESID 24 (A): CA 47.884 47.884 52.984 -5.100 RESID 24 (A): CB 15.313 15.313 19.079 -3.767 RESID 24 (A): H 7.485 7.485 8.691 -1.206 RESID 29 (F): N 122.535 122.535 113.820 8.715 RESID 29 (F): HA 4.316 4.316 4.675 -0.359 RESID 29 (F): C 173.309 173.309 176.938 -3.629 RESID 29 (F): CA 56.646 56.646 58.987 -2.341 RESID 29 (F): CB 35.970 35.970 38.007 -2.037 RESID 29 (F): H 8.155 8.155 7.817 0.338 RESID 30 (V): N 118.906 118.906 122.445 -3.539 RESID 30 (V): C 172.935 172.935 175.256 -2.321 RESID 30 (V): CB 26.970 26.970 29.430 -2.461 RESID 30 (V): H 7.676 7.676 7.431 0.245 RESID 32 (V): N 118.717 118.717 119.790 -1.073 RESID 32 (V): C 174.458 174.458 177.872 -3.414 RESID 32 (V): CA 60.527 60.527 66.375 -5.848 RESID 32 (V): CB 29.298 29.298 31.307 -2.009 RESID 32 (V): H 7.651 7.651 7.521 0.130 RESID 33 (G): N 110.345 110.345 107.974 2.371 RESID 33 (G): C 172.161 172.161 176.721 -4.560 RESID 33 (G): CA 42.882 42.882 47.141 -4.259 RESID 33 (G): H 8.280 8.280 8.505 -0.225 RESID 34 (I): N 120.401 120.401 123.022 -2.621 RESID 34 (I): C 172.023 172.023 177.744 -5.721 RESID 34 (I): CB 35.007 35.007 37.908 -2.901 RESID 34 (I): H 8.186 8.186 8.170 0.016 RESID 35 (A): N 124.525 124.525 121.082 3.443 RESID 35 (A): HA 3.791 3.791 4.142 -0.351 RESID 35 (A): C 177.792 177.792 179.642 -1.850 RESID 35 (A): CA 51.553 51.553 55.634 -4.081 RESID 35 (A): CB 15.441 15.441 17.876 -2.435 RESID 35 (A): H 8.303 8.303 8.067 0.236 RESID 36 (G): N 107.031 107.031 107.773 -0.742 RESID 36 (G): C 173.045 173.045 176.219 -3.174 RESID 36 (G): CA 43.657 43.657 47.238 -3.581 RESID 36 (G): H 8.216 8.216 8.047 0.169 RESID 37 (F): N 122.323 122.323 123.497 -1.174 RESID 37 (F): C 174.383 174.383 176.899 -2.516 RESID 37 (F): CA 58.192 58.192 61.276 -3.084 RESID 37 (F): CB 36.162 36.162 39.065 -2.903 RESID 37 (F): H 8.136 8.136 8.153 -0.017 RESID 38 (A): N 121.349 121.349 121.827 -0.478 RESID 38 (A): HA 3.855 3.855 3.867 -0.012 RESID 38 (A): C 176.706 176.706 179.481 -2.775 RESID 38 (A): CA 52.614 52.614 55.410 -2.796 RESID 38 (A): CB 15.249 15.249 17.897 -2.648 RESID 38 (A): H 8.548 8.548 8.382 0.166 RESID 39 (A): N 119.651 119.651 121.460 -1.809 RESID 39 (A): HA 4.123 4.123 4.030 0.093 RESID 39 (A): CA 51.826 51.826 55.068 -3.242 RESID 39 (A): CB 14.864 14.864 18.234 -3.370 RESID 39 (A): H 7.817 7.817 8.321 -0.504 RESID 40 (I): N 120.010 120.010 119.753 0.257 RESID 40 (I): C 175.282 175.282 178.018 -2.736 RESID 40 (I): CA 61.558 61.558 65.361 -3.803 RESID 40 (I): CB 35.264 35.264 37.636 -2.372 RESID 40 (I): H 7.678 7.678 8.135 -0.457 RESID 41 (V): N 121.134 121.134 118.826 2.308 RESID 41 (V): HA 3.469 3.469 3.454 0.015 RESID 41 (V): C 174.825 174.825 178.130 -3.305 RESID 41 (V): CA 63.741 63.741 66.325 -2.584 RESID 41 (V): CB 29.490 29.490 30.441 -0.951 RESID 41 (V): H 7.930 7.930 8.199 -0.269 RESID 42 (A): N 121.239 121.239 122.836 -1.597 RESID 42 (A): HA 3.949 3.949 4.007 -0.058 RESID 42 (A): C 177.342 177.342 179.499 -2.157 RESID 42 (A): CA 52.371 52.371 55.344 -2.973 RESID 42 (A): CB 15.185 15.185 18.014 -2.829 RESID 42 (A): H 8.255 8.255 7.953 0.302 RESID 43 (Y): N 119.612 119.612 119.457 0.155 RESID 43 (Y): HA 4.303 4.303 4.014 0.289 RESID 43 (Y): CA 58.253 58.253 62.066 -3.812 RESID 43 (Y): H 8.054 8.054 8.871 -0.817 RESID 44 (G): N 107.490 107.490 106.575 0.915 RESID 44 (G): C 172.495 172.495 175.814 -3.319 RESID 44 (G): CA 44.669 44.669 47.223 -2.554 RESID 44 (G): H 8.580 8.580 8.845 -0.265 RESID 45 (L): N 121.710 121.710 123.124 -1.414 RESID 45 (L): HA 3.995 3.995 3.980 0.015 RESID 45 (L): C 176.065 176.065 178.071 -2.006 RESID 45 (L): CA 54.948 54.948 57.892 -2.944 RESID 45 (L): CB 39.306 39.306 42.084 -2.778 RESID 45 (L): H 8.597 8.597 8.032 0.565 RESID 46 (Y): N 120.296 120.296 118.748 1.548 RESID 46 (Y): CA 57.910 57.910 60.854 -2.944 RESID 46 (Y): CB 35.136 35.136 38.420 -3.284 RESID 46 (Y): H 8.083 8.083 8.365 -0.282 RESID 47 (K): N 120.538 120.538 118.230 2.308 RESID 47 (K): C 176.556 176.556 178.978 -2.422 RESID 47 (K): CA 54.554 54.554 59.051 -4.497 RESID 47 (K): CB 29.362 29.362 32.744 -3.382 RESID 47 (K): H 8.118 8.118 8.401 -0.283 RESID 48 (L): N 120.392 120.392 119.500 0.892 RESID 48 (L): C 176.151 176.151 176.954 -0.803 RESID 48 (L): CA 55.279 55.279 57.267 -1.988 RESID 48 (L): CB 39.241 39.241 42.252 -3.011 RESID 48 (L): H 8.090 8.090 8.004 0.086 RESID 49 (K): N 118.795 118.795 118.768 0.027 RESID 49 (K): HA 3.995 3.995 4.087 -0.092 RESID 49 (K): C 175.464 175.464 175.381 0.083 RESID 49 (K): CA 55.434 55.434 57.077 -1.643 RESID 49 (K): CB 29.490 29.490 32.929 -3.439 RESID 49 (K): H 8.016 8.016 7.881 0.135 RESID 50 (S): N 114.169 114.169 120.030 -5.861 RESID 50 (S): HA 4.262 4.262 4.497 -0.235 RESID 50 (S): C 172.273 172.273 175.023 -2.750 RESID 50 (S): CA 56.555 56.555 58.432 -1.877 RESID 50 (S): CB 60.540 60.540 63.552 -3.012 RESID 50 (S): H 7.709 7.709 8.352 -0.643 RESID 51 (R): N 121.428 121.428 121.283 0.145 RESID 51 (R): HA 4.270 4.270 4.035 0.235 RESID 51 (R): C 174.261 174.261 175.548 -1.287 RESID 51 (R): CA 53.493 53.493 57.168 -3.675 RESID 51 (R): CB 27.566 27.566 28.939 -1.373 RESID 51 (R): H 7.574 7.574 8.839 -1.265 RESID 52 (G): N 108.289 108.289 111.853 -3.564 RESID 52 (G): C 171.069 171.069 173.103 -2.034 RESID 52 (G): CA 42.594 42.594 44.905 -2.311 RESID 52 (G): H 8.082 8.082 8.690 -0.608 RESID 53 (N): N 118.991 118.991 117.985 1.006 RESID 53 (N): HA 4.738 4.738 4.556 0.182 RESID 53 (N): C 172.785 172.785 174.065 -1.280 RESID 53 (N): CA 50.401 50.401 53.904 -3.503 RESID 53 (N): CB 36.162 36.162 38.549 -2.387 RESID 53 (N): H 8.219 8.219 8.291 -0.072 RESID 54 (T): N 115.734 115.734 113.826 1.908 RESID 54 (T): HA 4.196 4.196 4.396 -0.200 RESID 54 (T): C 171.744 171.744 173.149 -1.405 RESID 54 (T): CA 59.678 59.678 61.129 -1.451 RESID 54 (T): CB 66.891 66.891 70.972 -4.080 RESID 54 (T): H 8.059 8.059 7.896 0.163 RESID 55 (K): N 123.495 123.495 120.246 3.249 RESID 55 (K): HA 4.220 4.220 4.475 -0.255 RESID 55 (K): C 173.959 173.959 175.372 -1.413 RESID 55 (K): CA 54.253 54.253 56.406 -2.153 RESID 55 (K): CB 29.875 29.875 33.130 -3.255 RESID 55 (K): H 8.303 8.303 8.378 -0.075 RESID 56 (M): N 121.473 121.473 121.862 -0.389 RESID 56 (M): C 173.045 173.045 174.062 -1.017 RESID 56 (M): CA 53.129 53.129 55.017 -1.888 RESID 56 (M): CB 30.153 30.153 34.000 -3.847 RESID 56 (M): H 8.209 8.209 8.025 0.184 RESID 57 (S): N 116.897 116.897 119.348 -2.451 RESID 57 (S): HA 4.413 4.413 4.706 -0.293 RESID 57 (S): CA 55.464 55.464 57.503 -2.039 RESID 57 (S): CB 60.698 60.698 64.065 -3.367 RESID 57 (S): H 7.974 7.974 8.272 -0.298 RESID 58 (I): N 122.373 122.373 124.535 -2.162 RESID 58 (I): C 176.409 176.409 177.388 -0.979 RESID 58 (I): CA 61.181 61.181 61.285 -0.104 RESID 58 (I): CB 35.970 35.970 38.159 -2.189 RESID 58 (I): H 8.055 8.055 8.481 -0.426 RESID 60 (L): N 121.281 121.281 115.486 5.795 RESID 60 (L): C 176.151 176.151 176.138 0.013 RESID 60 (L): CA 55.646 55.646 55.161 0.485 RESID 60 (L): CB 39.370 39.370 43.881 -4.511 RESID 60 (L): H 8.104 8.104 7.729 0.375 RESID 64 (R): N 121.168 121.168 121.961 -0.793 RESID 64 (R): HA 4.241 4.241 4.309 -0.068 RESID 64 (R): CA 53.227 53.227 58.779 -5.551 RESID 64 (R): CB 29.555 29.555 30.598 -1.043 RESID 64 (R): H 8.194 8.194 8.553 -0.359 RESID 65 (V): N 119.295 119.295 120.010 -0.715 RESID 65 (V): HA 3.877 3.877 3.622 0.255 RESID 65 (V): C 174.347 174.347 177.773 -3.426 RESID 65 (V): CA 62.015 62.015 65.778 -3.763 RESID 65 (V): CB 29.362 29.362 31.217 -1.855 RESID 65 (V): H 7.979 7.979 8.081 -0.102 RESID 66 (A): N 124.247 124.247 122.281 1.966 RESID 66 (A): HA 4.220 4.220 3.984 0.236 RESID 66 (A): C 177.256 177.256 178.965 -1.709 RESID 66 (A): CA 50.825 50.825 55.151 -4.326 RESID 66 (A): CB 15.762 15.762 17.930 -2.168 RESID 66 (A): H 8.008 8.008 8.260 -0.252 RESID 68 (Q): N 117.231 117.231 118.497 -1.266 RESID 68 (Q): HA 4.123 4.123 4.078 0.045 RESID 68 (Q): CA 54.888 54.888 58.771 -3.883 RESID 68 (Q): CB 29.811 29.811 28.774 1.037 RESID 68 (Q): H 8.135 8.135 8.378 -0.243 RESID 69 (G): N 107.387 107.387 108.306 -0.919 RESID 69 (G): C 172.710 172.710 175.727 -3.017 RESID 69 (G): CA 43.454 43.454 47.005 -3.551 RESID 69 (G): H 8.173 8.173 8.296 -0.123 RESID 70 (F): N 121.437 121.437 123.351 -1.914 RESID 70 (F): HA 3.834 3.834 4.218 -0.384 RESID 70 (F): C 173.909 173.909 177.399 -3.490 RESID 70 (F): CA 57.222 57.222 61.490 -4.268 RESID 70 (F): CB 36.483 36.483 39.412 -2.929 RESID 70 (F): H 7.987 7.987 8.376 -0.389 RESID 71 (V): N 120.458 120.458 118.798 1.660 RESID 71 (V): HA 3.748 3.748 3.594 0.154 RESID 71 (V): C 173.909 173.909 177.842 -3.933 RESID 71 (V): CA 62.225 62.225 66.781 -4.556 RESID 71 (V): CB 29.298 29.298 31.230 -1.932 RESID 71 (V): H 7.871 7.871 8.312 -0.441 RESID 72 (V): N 121.160 121.160 120.430 0.730 RESID 72 (V): HA 3.941 3.941 3.463 0.478 RESID 72 (V): C 175.295 175.295 177.654 -2.359 RESID 72 (V): CA 62.507 62.507 67.241 -4.734 RESID 72 (V): CB 29.490 29.490 31.439 -1.949 RESID 72 (V): H 8.081 8.081 8.061 0.020 RESID 73 (G): N 108.146 108.146 106.481 1.665 RESID 73 (G): C 173.512 173.512 175.422 -1.910 RESID 73 (G): CA 44.374 44.374 47.404 -3.030 RESID 73 (G): H 8.283 8.283 8.285 -0.002 RESID 74 (A): N 121.955 121.955 124.789 -2.834 RESID 74 (A): C 176.781 176.781 179.594 -2.813 RESID 74 (A): CA 55.282 55.282 55.006 0.276 RESID 74 (A): CB 14.919 14.919 18.094 -3.175 RESID 74 (A): H 8.117 8.117 7.904 0.213 RESID 75 (M): N 117.534 117.534 117.925 -0.391 RESID 75 (M): HA 4.270 4.270 3.912 0.358 RESID 75 (M): CA 54.979 54.979 59.400 -4.421 RESID 75 (M): CB 25.641 25.641 32.139 -6.498 RESID 75 (M): H 8.167 8.167 8.566 -0.399 RESID 76 (T): N 115.495 115.495 115.906 -0.411 RESID 76 (T): C 173.959 173.959 176.908 -2.949 RESID 76 (T): CA 62.073 62.073 66.830 -4.757 RESID 76 (T): CB 66.155 66.155 68.457 -2.302 RESID 76 (T): H 7.870 7.870 8.134 -0.264 RESID 77 (V): N 120.223 120.223 120.697 -0.474 RESID 77 (V): HA 3.752 3.752 3.623 0.129 RESID 77 (V): C 175.956 175.956 178.159 -2.203 RESID 77 (V): CA 61.921 61.921 67.102 -5.181 RESID 77 (V): CB 29.234 29.234 31.055 -1.821 RESID 77 (V): H 8.030 8.030 8.134 -0.104 RESID 78 (G): N 110.572 110.572 107.563 3.009 RESID 78 (G): C 172.247 172.247 176.246 -3.999 RESID 78 (G): CA 44.117 44.117 47.130 -3.014 RESID 78 (G): H 8.236 8.236 8.245 -0.009 RESID 80 (G): N 108.176 108.176 105.260 2.916 RESID 80 (G): C 172.088 172.088 176.568 -4.480 RESID 80 (G): CA 44.152 44.152 47.088 -2.936 RESID 80 (G): H 8.333 8.333 8.140 0.193 RESID 81 (Y): N 121.820 121.820 121.306 0.514 RESID 81 (Y): HA 4.368 4.368 4.230 0.138 RESID 81 (Y): C 174.645 174.645 177.465 -2.820 RESID 81 (Y): CA 57.920 57.920 60.349 -2.429 RESID 81 (Y): CB 35.521 35.521 38.646 -3.125 RESID 81 (Y): H 8.430 8.430 8.260 0.170 RESID 82 (S): N 115.592 115.592 114.595 0.997 RESID 82 (S): HA 4.048 4.048 4.147 -0.099 RESID 82 (S): CA 58.647 58.647 61.287 -2.640 RESID 82 (S): CB 59.258 59.258 63.404 -4.146 RESID 82 (S): H 8.238 8.238 8.000 0.238 RESID 83 (M): N 120.864 120.864 114.789 6.075 RESID 83 (M): C 174.629 174.629 174.357 0.272 RESID 83 (M): CA 53.069 53.069 56.052 -2.983 RESID 83 (M): CB 29.747 29.747 34.289 -4.542 RESID 83 (M): H 8.165 8.165 7.502 0.663 RESID 84 (Y): N 120.529 120.529 120.017 0.512 RESID 84 (Y): CA 57.837 57.837 59.571 -1.734 RESID 84 (Y): CB 35.777 35.777 38.836 -3.059 RESID 84 (Y): H 8.073 8.073 8.281 -0.208 RESID 85 (R): N 118.716 118.716 123.009 -4.293 RESID 85 (R): C 175.108 175.108 175.243 -0.135 RESID 85 (R): CA 55.130 55.130 55.927 -0.797 RESID 85 (R): CB 27.373 27.373 30.795 -3.422 RESID 85 (R): H 8.040 8.040 8.584 -0.544 RESID 86 (E): N 117.656 117.656 121.726 -4.070 RESID 86 (E): HA 3.909 3.909 4.420 -0.510 RESID 86 (E): C 174.727 174.727 175.271 -0.544 RESID 86 (E): CA 54.585 54.585 55.387 -0.802 RESID 86 (E): CB 26.283 26.283 29.434 -3.151 RESID 86 (E): H 7.879 7.879 8.499 -0.620 RESID 87 (F): N 116.747 116.747 119.128 -2.381 RESID 87 (F): HA 4.391 4.391 4.754 -0.363 RESID 87 (F): C 173.328 173.328 175.904 -2.576 RESID 87 (F): CA 56.677 56.677 57.346 -0.669 RESID 87 (F): CB 36.740 36.740 39.539 -2.799 RESID 87 (F): H 7.783 7.783 8.040 -0.257 RESID 88 (W): N 118.843 118.843 125.994 -7.151 RESID 88 (W): CA 55.279 55.279 56.880 -1.601 RESID 88 (W): CB 27.215 27.215 30.622 -3.408 RESID 88 (W): H 7.658 7.658 8.316 -0.658 RESID 89 (A): N 123.538 123.538 128.445 -4.907 RESID 89 (A): HA 4.220 4.220 4.739 -0.519 RESID 89 (A): C 174.175 174.175 176.817 -2.642 RESID 89 (A): CA 49.442 49.442 51.959 -2.517 RESID 89 (A): CB 16.211 16.211 18.479 -2.268 RESID 89 (A): H 7.504 7.504 8.330 -0.826 RESID 90 (K): N 122.026 122.026 125.110 -3.084 RESID 90 (K): HA 4.456 4.456 4.714 -0.258 RESID 90 (K): C 171.953 171.953 173.939 -1.986 RESID 90 (K): CA 51.189 51.189 54.063 -2.874 RESID 90 (K): CB 29.426 29.426 32.750 -3.324 RESID 90 (K): H 7.772 7.772 8.482 -0.710 RESID 92 (K): N 124.096 124.096 125.003 -0.907 RESID 92 (K): HA 4.348 4.348 4.183 0.165 RESID 92 (K): C 171.437 171.437 175.676 -4.239 RESID 92 (K): CA 51.110 51.110 56.047 -4.937 RESID 92 (K): CB 29.362 29.362 32.061 -2.699 RESID 92 (K): H 8.274 8.274 8.362 -0.088 N HA C CA CB H RESID 4 (D): -3.009 -0.241 -1.658 -2.422 -3.514 -0.127 RESID 5 (T): 0.571 -0.297 -2.472 -1.903 -2.841 0.059 RESID 6 (G): -4.452 ----- -2.807 -2.767 ----- -0.193 RESID 7 (V): -2.969 -0.319 -2.291 -1.652 -0.621 -0.520 RESID 8 (S): 2.087 -0.197 -1.762 -3.181 -3.706 0.508 RESID 9 (L): 4.383 0.311 3.096 -4.618 ----- 0.482 RESID 11 (S): 2.555 0.015 -1.258 -1.718 -2.477 -0.047 RESID 13 (E): -4.706 ----- -0.051 -1.772 -6.280 -0.129 RESID 17 (G): -0.858 ----- -3.122 -2.911 ----- -0.146 RESID 18 (S): -0.200 0.110 -6.138 -3.501 -2.314 -0.132 RESID 20 (L): 2.417 ----- -1.669 -2.390 -3.361 0.126 RESID 21 (I): 3.564 ----- -1.350 -0.056 -3.716 0.590 RESID 22 (R): -3.296 -0.207 0.733 -0.411 -3.626 0.048 RESID 24 (A): -3.254 ----- -3.570 -5.100 -3.767 -1.206 RESID 29 (F): 8.715 -0.359 -3.629 -2.341 -2.037 0.338 RESID 30 (V): -3.539 ----- -2.321 ----- -2.461 0.245 RESID 32 (V): -1.073 ----- -3.414 -5.848 -2.009 0.130 RESID 33 (G): 2.371 ----- -4.560 -4.259 ----- -0.225 RESID 34 (I): -2.621 ----- -5.721 ----- -2.901 0.016 RESID 35 (A): 3.443 -0.351 -1.850 -4.081 -2.435 0.236 RESID 36 (G): -0.742 ----- -3.174 -3.581 ----- 0.169 RESID 37 (F): -1.174 ----- -2.516 -3.084 -2.903 -0.017 RESID 38 (A): -0.478 -0.012 -2.775 -2.796 -2.648 0.166 RESID 39 (A): -1.809 0.093 ----- -3.242 -3.370 -0.504 RESID 40 (I): 0.257 ----- -2.736 -3.803 -2.372 -0.457 RESID 41 (V): 2.308 0.015 -3.305 -2.584 -0.951 -0.269 RESID 42 (A): -1.597 -0.058 -2.157 -2.973 -2.829 0.302 RESID 43 (Y): 0.155 0.289 ----- -3.812 ----- -0.817 RESID 44 (G): 0.915 ----- -3.319 -2.554 ----- -0.265 RESID 45 (L): -1.414 0.015 -2.006 -2.944 -2.778 0.565 RESID 46 (Y): 1.548 ----- ----- -2.944 -3.284 -0.282 RESID 47 (K): 2.308 ----- -2.422 -4.497 -3.382 -0.283 RESID 48 (L): 0.892 ----- -0.803 -1.988 -3.011 0.086 RESID 49 (K): 0.027 -0.092 0.083 -1.643 -3.439 0.135 RESID 50 (S): -5.861 -0.235 -2.750 -1.877 -3.012 -0.643 RESID 51 (R): 0.145 0.235 -1.287 -3.675 -1.373 -1.265 RESID 52 (G): -3.564 ----- -2.034 -2.311 ----- -0.608 RESID 53 (N): 1.006 0.182 -1.280 -3.503 -2.387 -0.072 RESID 54 (T): 1.908 -0.200 -1.405 -1.451 -4.080 0.163 RESID 55 (K): 3.249 -0.255 -1.413 -2.153 -3.255 -0.075 RESID 56 (M): -0.389 ----- -1.017 -1.888 -3.847 0.184 RESID 57 (S): -2.451 -0.293 ----- -2.039 -3.367 -0.298 RESID 58 (I): -2.162 ----- -0.979 -0.104 -2.189 -0.426 RESID 60 (L): 5.795 ----- 0.013 0.485 -4.511 0.375 RESID 64 (R): -0.793 -0.068 ----- -5.551 -1.043 -0.359 RESID 65 (V): -0.715 0.255 -3.426 -3.763 -1.855 -0.102 RESID 66 (A): 1.966 0.236 -1.709 -4.326 -2.168 -0.252 RESID 68 (Q): -1.266 0.045 ----- -3.883 1.037 -0.243 RESID 69 (G): -0.919 ----- -3.017 -3.551 ----- -0.123 RESID 70 (F): -1.914 -0.384 -3.490 -4.268 -2.929 -0.389 RESID 71 (V): 1.660 0.154 -3.933 -4.556 -1.932 -0.441 RESID 72 (V): 0.730 0.478 -2.359 -4.734 -1.949 0.020 RESID 73 (G): 1.665 ----- -1.910 -3.030 ----- -0.002 RESID 74 (A): -2.834 ----- -2.813 0.276 -3.175 0.213 RESID 75 (M): -0.391 0.358 ----- -4.421 -6.498 -0.399 RESID 76 (T): -0.411 ----- -2.949 -4.757 -2.302 -0.264 RESID 77 (V): -0.474 0.129 -2.203 -5.181 -1.821 -0.104 RESID 78 (G): 3.009 ----- -3.999 -3.014 ----- -0.009 RESID 80 (G): 2.916 ----- -4.480 -2.936 ----- 0.193 RESID 81 (Y): 0.514 0.138 -2.820 -2.429 -3.125 0.170 RESID 82 (S): 0.997 -0.099 ----- -2.640 -4.146 0.238 RESID 83 (M): 6.075 ----- 0.272 -2.983 -4.542 0.663 RESID 84 (Y): 0.512 ----- ----- -1.734 -3.059 -0.208 RESID 85 (R): -4.293 ----- -0.135 -0.797 -3.422 -0.544 RESID 86 (E): -4.070 -0.510 -0.544 -0.802 -3.151 -0.620 RESID 87 (F): -2.381 -0.363 -2.576 -0.669 -2.799 -0.257 RESID 88 (W): -7.151 ----- ----- -1.601 -3.408 -0.658 RESID 89 (A): -4.907 -0.519 -2.642 -2.517 -2.268 -0.826 RESID 90 (K): -3.084 -0.258 -1.986 -2.874 -3.324 -0.710 RESID 92 (K): -0.907 0.165 -4.239 -4.937 -2.699 -0.088 DATA CS_STAT_INFO N RMS: 2.924 ppm Count: 71 Average Difference: 0.313 +/- 2.928 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 53 Average Difference: -0.002 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 2.694 ppm Count: 61 Average Difference: 2.222 +/- 1.535 ppm DATA CS_STAT_INFO CA RMS: 3.176 ppm Count: 69 Average Difference: 2.850 +/- 1.412 ppm DATA CS_STAT_INFO CB RMS: 3.125 ppm Count: 59 Average Difference: 2.903 +/- 1.165 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 71 Average Difference: 0.131 +/- 0.387 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.537 113.537 119.048 -5.511 RESID 3 (T): C 171.570 171.570 174.084 -2.514 RESID 3 (T): CA 59.163 59.163 63.364 -4.202 RESID 3 (T): CB 66.955 66.955 69.703 -2.748 RESID 3 (T): H 7.939 7.939 8.088 -0.149 RESID 4 (D): N 123.654 123.654 128.322 -4.668 RESID 4 (D): HA 4.638 4.638 4.706 -0.068 RESID 4 (D): C 173.571 173.571 175.750 -2.179 RESID 4 (D): CA 51.553 51.553 54.532 -2.979 RESID 4 (D): CB 38.343 38.343 40.939 -2.596 RESID 4 (D): H 8.398 8.398 8.544 -0.146 RESID 5 (T): N 113.744 113.744 118.341 -4.597 RESID 5 (T): HA 4.287 4.287 4.617 -0.330 RESID 5 (T): C 172.510 172.510 174.044 -1.534 RESID 5 (T): CA 58.981 58.981 61.340 -2.359 RESID 5 (T): CB 66.609 66.609 68.593 -1.984 RESID 5 (T): H 7.989 7.989 8.323 -0.334 RESID 6 (G): N 111.570 111.570 114.324 -2.754 RESID 6 (G): C 171.199 171.199 173.025 -1.826 RESID 6 (G): CA 42.276 42.276 45.903 -3.627 RESID 6 (G): H 8.257 8.257 8.613 -0.356 RESID 7 (V): N 119.651 119.651 121.606 -1.955 RESID 7 (V): HA 3.950 3.950 4.253 -0.303 RESID 7 (V): C 172.797 172.797 174.286 -1.489 RESID 7 (V): CA 59.257 59.257 62.803 -3.546 RESID 7 (V): CB 30.196 30.196 32.362 -2.166 RESID 7 (V): H 7.812 7.812 8.004 -0.192 RESID 8 (S): N 120.560 120.560 119.504 1.056 RESID 8 (S): HA 4.151 4.151 4.535 -0.384 RESID 8 (S): C 171.074 171.074 173.174 -2.100 RESID 8 (S): CA 55.087 55.087 58.206 -3.119 RESID 8 (S): CB 60.773 60.773 63.509 -2.736 RESID 8 (S): H 8.267 8.267 8.461 -0.194 RESID 9 (L): N 125.203 125.203 123.522 1.681 RESID 9 (L): HA 4.497 4.497 4.658 -0.161 RESID 9 (L): C 178.103 178.103 176.322 1.781 RESID 9 (L): CA 51.037 51.037 53.659 -2.622 RESID 9 (L): H 8.369 8.369 7.879 0.490 RESID 11 (S): N 116.191 116.191 116.251 -0.060 RESID 11 (S): HA 4.368 4.368 4.406 -0.038 RESID 11 (S): C 171.547 171.547 173.474 -1.927 RESID 11 (S): CA 56.798 56.798 58.588 -1.790 RESID 11 (S): CB 61.173 61.173 63.600 -2.428 RESID 11 (S): H 8.137 8.137 7.926 0.211 RESID 13 (E): N 119.076 119.076 125.874 -6.798 RESID 13 (E): C 175.685 175.685 175.821 -0.136 RESID 13 (E): CA 54.767 54.767 57.009 -2.242 RESID 13 (E): CB 24.848 24.848 30.259 -5.411 RESID 13 (E): H 8.175 8.175 8.600 -0.425 RESID 17 (G): N 107.976 107.976 111.965 -3.989 RESID 17 (G): C 172.237 172.237 175.716 -3.479 RESID 17 (G): CA 44.087 44.087 47.798 -3.711 RESID 17 (G): H 8.465 8.465 8.717 -0.252 RESID 18 (S): N 116.743 116.743 116.858 -0.115 RESID 18 (S): HA 4.196 4.196 4.073 0.123 RESID 18 (S): C 170.614 170.614 176.754 -6.140 RESID 18 (S): CA 58.101 58.101 61.530 -3.429 RESID 18 (S): CB 60.283 60.283 62.603 -2.320 RESID 18 (S): H 8.171 8.171 8.336 -0.165 RESID 20 (L): N 120.650 120.650 118.659 1.991 RESID 20 (L): C 175.660 175.660 178.416 -2.756 RESID 20 (L): CA 54.767 54.767 57.426 -2.659 RESID 20 (L): CB 39.241 39.241 41.694 -2.453 RESID 20 (L): H 7.875 7.875 7.969 -0.094 RESID 21 (I): N 118.719 118.719 117.242 1.477 RESID 21 (I): C 174.739 174.739 177.631 -2.892 RESID 21 (I): CA 61.345 61.345 61.638 -0.293 RESID 21 (I): CB 34.751 34.751 37.421 -2.670 RESID 21 (I): H 7.918 7.918 7.544 0.374 RESID 22 (R): N 119.064 119.064 119.674 -0.610 RESID 22 (R): HA 3.952 3.952 4.015 -0.063 RESID 22 (R): C 176.041 176.041 178.452 -2.411 RESID 22 (R): CA 56.525 56.525 58.931 -2.406 RESID 22 (R): CB 26.136 26.136 30.227 -4.090 RESID 22 (R): H 7.718 7.718 7.910 -0.192 RESID 24 (A): N 124.725 124.725 116.911 7.814 RESID 24 (A): C 173.303 173.303 176.743 -3.440 RESID 24 (A): CA 47.884 47.884 51.097 -3.213 RESID 24 (A): CB 15.313 15.313 20.680 -5.367 RESID 24 (A): H 7.485 7.485 8.248 -0.763 RESID 29 (F): N 122.535 122.535 114.794 7.741 RESID 29 (F): HA 4.316 4.316 4.533 -0.217 RESID 29 (F): C 173.309 173.309 176.894 -3.585 RESID 29 (F): CA 56.646 56.646 58.926 -2.280 RESID 29 (F): CB 35.970 35.970 38.145 -2.175 RESID 29 (F): H 8.155 8.155 8.101 0.054 RESID 30 (V): N 118.906 118.906 122.859 -3.953 RESID 30 (V): C 172.935 172.935 175.590 -2.655 RESID 30 (V): CB 26.970 26.970 30.050 -3.080 RESID 30 (V): H 7.676 7.676 7.503 0.173 RESID 32 (V): N 118.717 118.717 120.452 -1.735 RESID 32 (V): C 174.458 174.458 177.878 -3.420 RESID 32 (V): CA 60.527 60.527 65.872 -5.345 RESID 32 (V): CB 29.298 29.298 31.265 -1.968 RESID 32 (V): H 7.651 7.651 7.459 0.192 RESID 33 (G): N 110.345 110.345 107.789 2.556 RESID 33 (G): C 172.161 172.161 176.993 -4.832 RESID 33 (G): CA 42.882 42.882 47.340 -4.458 RESID 33 (G): H 8.280 8.280 8.651 -0.371 RESID 34 (I): N 120.401 120.401 122.886 -2.485 RESID 34 (I): C 172.023 172.023 178.141 -6.118 RESID 34 (I): CB 35.007 35.007 36.994 -1.987 RESID 34 (I): H 8.186 8.186 8.253 -0.067 RESID 35 (A): N 124.525 124.525 121.414 3.111 RESID 35 (A): HA 3.791 3.791 4.129 -0.338 RESID 35 (A): C 177.792 177.792 179.694 -1.902 RESID 35 (A): CA 51.553 51.553 55.540 -3.987 RESID 35 (A): CB 15.441 15.441 18.067 -2.626 RESID 35 (A): H 8.303 8.303 8.091 0.212 RESID 36 (G): N 107.031 107.031 107.855 -0.824 RESID 36 (G): C 173.045 173.045 176.240 -3.195 RESID 36 (G): CA 43.657 43.657 47.289 -3.632 RESID 36 (G): H 8.216 8.216 8.018 0.198 RESID 37 (F): N 122.323 122.323 122.400 -0.077 RESID 37 (F): C 174.383 174.383 177.816 -3.433 RESID 37 (F): CA 58.192 58.192 60.748 -2.557 RESID 37 (F): CB 36.162 36.162 38.748 -2.586 RESID 37 (F): H 8.136 8.136 8.107 0.029 RESID 38 (A): N 121.349 121.349 122.600 -1.251 RESID 38 (A): HA 3.855 3.855 3.970 -0.115 RESID 38 (A): C 176.706 176.706 179.498 -2.792 RESID 38 (A): CA 52.614 52.614 55.384 -2.770 RESID 38 (A): CB 15.249 15.249 17.884 -2.635 RESID 38 (A): H 8.548 8.548 8.243 0.305 RESID 39 (A): N 119.651 119.651 122.014 -2.363 RESID 39 (A): HA 4.123 4.123 4.078 0.045 RESID 39 (A): CA 51.826 51.826 55.114 -3.288 RESID 39 (A): CB 14.864 14.864 18.299 -3.435 RESID 39 (A): H 7.817 7.817 8.424 -0.607 RESID 40 (I): N 120.010 120.010 119.020 0.990 RESID 40 (I): C 175.282 175.282 178.401 -3.119 RESID 40 (I): CA 61.558 61.558 64.493 -2.935 RESID 40 (I): CB 35.264 35.264 36.593 -1.329 RESID 40 (I): H 7.678 7.678 8.514 -0.836 RESID 41 (V): N 121.134 121.134 120.048 1.086 RESID 41 (V): HA 3.469 3.469 3.668 -0.199 RESID 41 (V): C 174.825 174.825 177.901 -3.076 RESID 41 (V): CA 63.741 63.741 67.307 -3.566 RESID 41 (V): CB 29.490 29.490 31.108 -1.618 RESID 41 (V): H 7.930 7.930 8.455 -0.525 RESID 42 (A): N 121.239 121.239 122.782 -1.543 RESID 42 (A): HA 3.949 3.949 4.013 -0.064 RESID 42 (A): C 177.342 177.342 179.447 -2.105 RESID 42 (A): CA 52.371 52.371 55.401 -3.030 RESID 42 (A): CB 15.185 15.185 18.011 -2.826 RESID 42 (A): H 8.255 8.255 7.964 0.291 RESID 43 (Y): N 119.612 119.612 120.194 -0.582 RESID 43 (Y): HA 4.303 4.303 4.144 0.159 RESID 43 (Y): CA 58.253 58.253 61.700 -3.446 RESID 43 (Y): H 8.054 8.054 8.887 -0.833 RESID 44 (G): N 107.490 107.490 106.861 0.629 RESID 44 (G): C 172.495 172.495 175.973 -3.478 RESID 44 (G): CA 44.669 44.669 47.230 -2.561 RESID 44 (G): H 8.580 8.580 8.945 -0.365 RESID 45 (L): N 121.710 121.710 123.592 -1.882 RESID 45 (L): HA 3.995 3.995 3.965 0.030 RESID 45 (L): C 176.065 176.065 178.824 -2.759 RESID 45 (L): CA 54.948 54.948 57.825 -2.877 RESID 45 (L): CB 39.306 39.306 41.123 -1.817 RESID 45 (L): H 8.597 8.597 8.337 0.260 RESID 46 (Y): N 120.296 120.296 117.735 2.561 RESID 46 (Y): CA 57.910 57.910 61.030 -3.120 RESID 46 (Y): CB 35.136 35.136 38.128 -2.992 RESID 46 (Y): H 8.083 8.083 8.430 -0.347 RESID 47 (K): N 120.538 120.538 117.194 3.344 RESID 47 (K): C 176.556 176.556 178.691 -2.135 RESID 47 (K): CA 54.554 54.554 59.025 -4.471 RESID 47 (K): CB 29.362 29.362 32.764 -3.402 RESID 47 (K): H 8.118 8.118 8.002 0.116 RESID 48 (L): N 120.392 120.392 119.116 1.276 RESID 48 (L): C 176.151 176.151 177.591 -1.440 RESID 48 (L): CA 55.279 55.279 57.478 -2.199 RESID 48 (L): CB 39.241 39.241 42.352 -3.111 RESID 48 (L): H 8.090 8.090 8.204 -0.114 RESID 49 (K): N 118.795 118.795 118.792 0.003 RESID 49 (K): HA 3.995 3.995 4.242 -0.247 RESID 49 (K): C 175.464 175.464 175.603 -0.139 RESID 49 (K): CA 55.434 55.434 56.778 -1.344 RESID 49 (K): CB 29.490 29.490 32.950 -3.460 RESID 49 (K): H 8.016 8.016 7.497 0.519 RESID 50 (S): N 114.169 114.169 118.659 -4.490 RESID 50 (S): HA 4.262 4.262 4.512 -0.250 RESID 50 (S): C 172.273 172.273 174.909 -2.636 RESID 50 (S): CA 56.555 56.555 58.900 -2.345 RESID 50 (S): CB 60.540 60.540 63.687 -3.147 RESID 50 (S): H 7.709 7.709 8.473 -0.764 RESID 51 (R): N 121.428 121.428 127.493 -6.065 RESID 51 (R): HA 4.270 4.270 4.302 -0.032 RESID 51 (R): C 174.261 174.261 175.719 -1.458 RESID 51 (R): CA 53.493 53.493 56.314 -2.821 RESID 51 (R): CB 27.566 27.566 30.357 -2.791 RESID 51 (R): H 7.574 7.574 8.892 -1.318 RESID 52 (G): N 108.289 108.289 111.867 -3.578 RESID 52 (G): C 171.069 171.069 173.947 -2.878 RESID 52 (G): CA 42.594 42.594 44.785 -2.191 RESID 52 (G): H 8.082 8.082 8.470 -0.388 RESID 53 (N): N 118.991 118.991 118.863 0.128 RESID 53 (N): HA 4.738 4.738 4.513 0.225 RESID 53 (N): C 172.785 172.785 174.245 -1.460 RESID 53 (N): CA 50.401 50.401 54.202 -3.801 RESID 53 (N): CB 36.162 36.162 38.734 -2.572 RESID 53 (N): H 8.219 8.219 8.552 -0.333 RESID 54 (T): N 115.734 115.734 116.698 -0.964 RESID 54 (T): HA 4.196 4.196 4.527 -0.331 RESID 54 (T): C 171.744 171.744 174.160 -2.416 RESID 54 (T): CA 59.678 59.678 61.820 -2.142 RESID 54 (T): CB 66.891 66.891 70.178 -3.287 RESID 54 (T): H 8.059 8.059 8.139 -0.080 RESID 55 (K): N 123.495 123.495 123.911 -0.416 RESID 55 (K): HA 4.220 4.220 4.004 0.216 RESID 55 (K): C 173.959 173.959 174.844 -0.885 RESID 55 (K): CA 54.253 54.253 57.290 -3.037 RESID 55 (K): CB 29.875 29.875 32.021 -2.146 RESID 55 (K): H 8.303 8.303 8.689 -0.386 RESID 56 (M): N 121.473 121.473 122.284 -0.811 RESID 56 (M): C 173.045 173.045 174.271 -1.226 RESID 56 (M): CA 53.129 53.129 55.150 -2.021 RESID 56 (M): CB 30.153 30.153 33.290 -3.137 RESID 56 (M): H 8.209 8.209 8.280 -0.071 RESID 57 (S): N 116.897 116.897 116.578 0.319 RESID 57 (S): HA 4.413 4.413 4.695 -0.282 RESID 57 (S): CA 55.464 55.464 58.709 -3.245 RESID 57 (S): CB 60.698 60.698 63.757 -3.059 RESID 57 (S): H 7.974 7.974 8.115 -0.141 RESID 58 (I): N 122.373 122.373 123.339 -0.966 RESID 58 (I): C 176.409 176.409 175.364 1.045 RESID 58 (I): CA 61.181 61.181 60.592 0.589 RESID 58 (I): CB 35.970 35.970 39.814 -3.844 RESID 58 (I): H 8.055 8.055 8.166 -0.111 RESID 60 (L): N 121.281 121.281 126.879 -5.598 RESID 60 (L): C 176.151 176.151 175.382 0.769 RESID 60 (L): CA 55.646 55.646 54.466 1.180 RESID 60 (L): CB 39.370 39.370 44.375 -5.005 RESID 60 (L): H 8.104 8.104 8.291 -0.187 RESID 64 (R): N 121.168 121.168 123.000 -1.832 RESID 64 (R): HA 4.241 4.241 4.475 -0.234 RESID 64 (R): CA 53.227 53.227 57.940 -4.713 RESID 64 (R): CB 29.555 29.555 30.205 -0.650 RESID 64 (R): H 8.194 8.194 8.569 -0.375 RESID 65 (V): N 119.295 119.295 118.819 0.476 RESID 65 (V): HA 3.877 3.877 4.467 -0.590 RESID 65 (V): C 174.347 174.347 177.659 -3.312 RESID 65 (V): CA 62.015 62.015 65.093 -3.078 RESID 65 (V): CB 29.362 29.362 31.101 -1.739 RESID 65 (V): H 7.979 7.979 7.999 -0.020 RESID 66 (A): N 124.247 124.247 123.430 0.817 RESID 66 (A): HA 4.220 4.220 4.082 0.138 RESID 66 (A): C 177.256 177.256 179.432 -2.176 RESID 66 (A): CA 50.825 50.825 55.408 -4.583 RESID 66 (A): CB 15.762 15.762 17.790 -2.028 RESID 66 (A): H 8.008 8.008 8.358 -0.350 RESID 68 (Q): N 117.231 117.231 118.474 -1.243 RESID 68 (Q): HA 4.123 4.123 4.146 -0.023 RESID 68 (Q): CA 54.888 54.888 58.817 -3.929 RESID 68 (Q): CB 29.811 29.811 28.581 1.230 RESID 68 (Q): H 8.135 8.135 7.676 0.459 RESID 69 (G): N 107.387 107.387 108.571 -1.184 RESID 69 (G): C 172.710 172.710 176.252 -3.542 RESID 69 (G): CA 43.454 43.454 47.097 -3.643 RESID 69 (G): H 8.173 8.173 8.340 -0.167 RESID 70 (F): N 121.437 121.437 122.623 -1.186 RESID 70 (F): HA 3.834 3.834 4.232 -0.398 RESID 70 (F): C 173.909 173.909 177.860 -3.951 RESID 70 (F): CA 57.222 57.222 61.711 -4.489 RESID 70 (F): CB 36.483 36.483 39.037 -2.554 RESID 70 (F): H 7.987 7.987 8.444 -0.457 RESID 71 (V): N 120.458 120.458 118.897 1.561 RESID 71 (V): HA 3.748 3.748 3.534 0.214 RESID 71 (V): C 173.909 173.909 177.791 -3.882 RESID 71 (V): CA 62.225 62.225 67.076 -4.851 RESID 71 (V): CB 29.298 29.298 31.633 -2.335 RESID 71 (V): H 7.871 7.871 8.323 -0.452 RESID 72 (V): N 121.160 121.160 119.613 1.547 RESID 72 (V): HA 3.941 3.941 3.452 0.489 RESID 72 (V): C 175.295 175.295 178.123 -2.828 RESID 72 (V): CA 62.507 62.507 67.132 -4.625 RESID 72 (V): CB 29.490 29.490 31.391 -1.901 RESID 72 (V): H 8.081 8.081 8.265 -0.184 RESID 73 (G): N 108.146 108.146 106.550 1.596 RESID 73 (G): C 173.512 173.512 175.298 -1.786 RESID 73 (G): CA 44.374 44.374 47.168 -2.794 RESID 73 (G): H 8.283 8.283 8.115 0.168 RESID 74 (A): N 121.955 121.955 124.907 -2.952 RESID 74 (A): C 176.781 176.781 179.784 -3.003 RESID 74 (A): CA 55.282 55.282 55.162 0.120 RESID 74 (A): CB 14.919 14.919 18.285 -3.365 RESID 74 (A): H 8.117 8.117 8.017 0.100 RESID 75 (M): N 117.534 117.534 117.372 0.162 RESID 75 (M): HA 4.270 4.270 4.128 0.142 RESID 75 (M): CA 54.979 54.979 58.801 -3.822 RESID 75 (M): CB 25.641 25.641 32.144 -6.503 RESID 75 (M): H 8.167 8.167 8.790 -0.623 RESID 76 (T): N 115.495 115.495 117.598 -2.103 RESID 76 (T): C 173.959 173.959 176.626 -2.667 RESID 76 (T): CA 62.073 62.073 67.855 -5.782 RESID 76 (T): CB 66.155 66.155 68.643 -2.488 RESID 76 (T): H 7.870 7.870 8.334 -0.464 RESID 77 (V): N 120.223 120.223 120.989 -0.766 RESID 77 (V): HA 3.752 3.752 3.596 0.156 RESID 77 (V): C 175.956 175.956 178.142 -2.186 RESID 77 (V): CA 61.921 61.921 66.952 -5.031 RESID 77 (V): CB 29.234 29.234 31.059 -1.825 RESID 77 (V): H 8.030 8.030 8.143 -0.113 RESID 78 (G): N 110.572 110.572 107.756 2.816 RESID 78 (G): C 172.247 172.247 176.678 -4.431 RESID 78 (G): CA 44.117 44.117 47.324 -3.207 RESID 78 (G): H 8.236 8.236 8.337 -0.101 RESID 80 (G): N 108.176 108.176 106.492 1.684 RESID 80 (G): C 172.088 172.088 176.167 -4.079 RESID 80 (G): CA 44.152 44.152 47.162 -3.010 RESID 80 (G): H 8.333 8.333 8.365 -0.032 RESID 81 (Y): N 121.820 121.820 120.139 1.681 RESID 81 (Y): HA 4.368 4.368 4.360 0.008 RESID 81 (Y): C 174.645 174.645 175.854 -1.209 RESID 81 (Y): CA 57.920 57.920 59.876 -1.956 RESID 81 (Y): CB 35.521 35.521 40.127 -4.606 RESID 81 (Y): H 8.430 8.430 8.145 0.285 RESID 82 (S): N 115.592 115.592 113.962 1.630 RESID 82 (S): HA 4.048 4.048 4.100 -0.052 RESID 82 (S): CA 58.647 58.647 61.401 -2.754 RESID 82 (S): CB 59.258 59.258 62.361 -3.103 RESID 82 (S): H 8.238 8.238 8.361 -0.123 RESID 83 (M): N 120.864 120.864 116.217 4.647 RESID 83 (M): C 174.629 174.629 174.881 -0.252 RESID 83 (M): CA 53.069 53.069 56.284 -3.215 RESID 83 (M): CB 29.747 29.747 35.023 -5.276 RESID 83 (M): H 8.165 8.165 8.341 -0.176 RESID 84 (Y): N 120.529 120.529 120.540 -0.011 RESID 84 (Y): CA 57.837 57.837 58.138 -0.301 RESID 84 (Y): CB 35.777 35.777 38.665 -2.888 RESID 84 (Y): H 8.073 8.073 8.299 -0.226 RESID 85 (R): N 118.716 118.716 122.144 -3.428 RESID 85 (R): C 175.108 175.108 175.067 0.041 RESID 85 (R): CA 55.130 55.130 56.146 -1.016 RESID 85 (R): CB 27.373 27.373 31.475 -4.102 RESID 85 (R): H 8.040 8.040 8.311 -0.271 RESID 86 (E): N 117.656 117.656 118.890 -1.234 RESID 86 (E): HA 3.909 3.909 3.780 0.129 RESID 86 (E): C 174.727 174.727 175.071 -0.344 RESID 86 (E): CA 54.585 54.585 57.076 -2.491 RESID 86 (E): CB 26.283 26.283 29.323 -3.041 RESID 86 (E): H 7.879 7.879 7.779 0.100 RESID 87 (F): N 116.747 116.747 119.754 -3.007 RESID 87 (F): HA 4.391 4.391 4.657 -0.266 RESID 87 (F): C 173.328 173.328 174.068 -0.740 RESID 87 (F): CA 56.677 56.677 56.687 -0.010 RESID 87 (F): CB 36.740 36.740 40.710 -3.970 RESID 87 (F): H 7.783 7.783 7.642 0.141 RESID 88 (W): N 118.843 118.843 122.540 -3.697 RESID 88 (W): CA 55.279 55.279 57.513 -2.234 RESID 88 (W): CB 27.215 27.215 30.545 -3.330 RESID 88 (W): H 7.658 7.658 7.675 -0.017 RESID 89 (A): N 123.538 123.538 121.076 2.462 RESID 89 (A): HA 4.220 4.220 4.537 -0.317 RESID 89 (A): C 174.175 174.175 175.616 -1.441 RESID 89 (A): CA 49.442 49.442 51.782 -2.340 RESID 89 (A): CB 16.211 16.211 19.643 -3.432 RESID 89 (A): H 7.504 7.504 7.402 0.102 RESID 90 (K): N 122.026 122.026 120.437 1.589 RESID 90 (K): HA 4.456 4.456 4.730 -0.274 RESID 90 (K): C 171.953 171.953 174.527 -2.574 RESID 90 (K): CA 51.189 51.189 55.164 -3.975 RESID 90 (K): CB 29.426 29.426 33.894 -4.468 RESID 90 (K): H 7.772 7.772 8.277 -0.505 RESID 92 (K): N 124.096 124.096 120.613 3.483 RESID 92 (K): HA 4.348 4.348 4.556 -0.208 RESID 92 (K): C 171.437 171.437 174.477 -3.040 RESID 92 (K): CA 51.110 51.110 54.988 -3.878 RESID 92 (K): CB 29.362 29.362 33.413 -4.051 RESID 92 (K): H 8.274 8.274 8.664 -0.390 N HA C CA CB H RESID 4 (D): -4.668 -0.068 -2.179 -2.979 -2.596 -0.146 RESID 5 (T): -4.597 -0.330 -1.534 -2.359 -1.984 -0.334 RESID 6 (G): -2.754 ----- -1.826 -3.627 ----- -0.356 RESID 7 (V): -1.955 -0.303 -1.489 -3.546 -2.166 -0.192 RESID 8 (S): 1.056 -0.384 -2.100 -3.119 -2.736 -0.194 RESID 9 (L): 1.681 -0.161 1.781 -2.622 ----- 0.490 RESID 11 (S): -0.060 -0.038 -1.927 -1.790 -2.428 0.211 RESID 13 (E): -6.798 ----- -0.136 -2.242 -5.411 -0.425 RESID 17 (G): -3.989 ----- -3.479 -3.711 ----- -0.252 RESID 18 (S): -0.115 0.123 -6.140 -3.429 -2.320 -0.165 RESID 20 (L): 1.991 ----- -2.756 -2.659 -2.453 -0.094 RESID 21 (I): 1.477 ----- -2.892 -0.293 -2.670 0.374 RESID 22 (R): -0.610 -0.063 -2.411 -2.406 -4.090 -0.192 RESID 24 (A): 7.814 ----- -3.440 -3.213 -5.367 -0.763 RESID 29 (F): 7.741 -0.217 -3.585 -2.280 -2.175 0.054 RESID 30 (V): -3.953 ----- -2.655 ----- -3.080 0.173 RESID 32 (V): -1.735 ----- -3.420 -5.345 -1.968 0.192 RESID 33 (G): 2.556 ----- -4.832 -4.458 ----- -0.371 RESID 34 (I): -2.485 ----- -6.118 ----- -1.987 -0.067 RESID 35 (A): 3.111 -0.338 -1.902 -3.987 -2.626 0.212 RESID 36 (G): -0.824 ----- -3.195 -3.632 ----- 0.198 RESID 37 (F): -0.077 ----- -3.433 -2.557 -2.586 0.029 RESID 38 (A): -1.251 -0.115 -2.792 -2.770 -2.635 0.305 RESID 39 (A): -2.363 0.045 ----- -3.288 -3.435 -0.607 RESID 40 (I): 0.990 ----- -3.119 -2.935 -1.329 -0.836 RESID 41 (V): 1.086 -0.199 -3.076 -3.566 -1.618 -0.525 RESID 42 (A): -1.543 -0.064 -2.105 -3.030 -2.826 0.291 RESID 43 (Y): -0.582 0.159 ----- -3.446 ----- -0.833 RESID 44 (G): 0.629 ----- -3.478 -2.561 ----- -0.365 RESID 45 (L): -1.882 0.030 -2.759 -2.877 -1.817 0.260 RESID 46 (Y): 2.561 ----- ----- -3.120 -2.992 -0.347 RESID 47 (K): 3.344 ----- -2.135 -4.471 -3.402 0.116 RESID 48 (L): 1.276 ----- -1.440 -2.199 -3.111 -0.114 RESID 49 (K): 0.003 -0.247 -0.139 -1.344 -3.460 0.519 RESID 50 (S): -4.490 -0.250 -2.636 -2.345 -3.147 -0.764 RESID 51 (R): -6.065 -0.032 -1.458 -2.821 -2.791 -1.318 RESID 52 (G): -3.578 ----- -2.878 -2.191 ----- -0.388 RESID 53 (N): 0.128 0.225 -1.460 -3.801 -2.572 -0.333 RESID 54 (T): -0.964 -0.331 -2.416 -2.142 -3.287 -0.080 RESID 55 (K): -0.416 0.216 -0.885 -3.037 -2.146 -0.386 RESID 56 (M): -0.811 ----- -1.226 -2.021 -3.137 -0.071 RESID 57 (S): 0.319 -0.282 ----- -3.245 -3.059 -0.141 RESID 58 (I): -0.966 ----- 1.045 0.589 -3.844 -0.111 RESID 60 (L): -5.598 ----- 0.769 1.180 -5.005 -0.187 RESID 64 (R): -1.832 -0.234 ----- -4.713 -0.650 -0.375 RESID 65 (V): 0.476 -0.590 -3.312 -3.078 -1.739 -0.020 RESID 66 (A): 0.817 0.138 -2.176 -4.583 -2.028 -0.350 RESID 68 (Q): -1.243 -0.023 ----- -3.929 1.230 0.459 RESID 69 (G): -1.184 ----- -3.542 -3.643 ----- -0.167 RESID 70 (F): -1.186 -0.398 -3.951 -4.489 -2.554 -0.457 RESID 71 (V): 1.561 0.214 -3.882 -4.851 -2.335 -0.452 RESID 72 (V): 1.547 0.489 -2.828 -4.625 -1.901 -0.184 RESID 73 (G): 1.596 ----- -1.786 -2.794 ----- 0.168 RESID 74 (A): -2.952 ----- -3.003 0.120 -3.365 0.100 RESID 75 (M): 0.162 0.142 ----- -3.822 -6.503 -0.623 RESID 76 (T): -2.103 ----- -2.667 -5.782 -2.488 -0.464 RESID 77 (V): -0.766 0.156 -2.186 -5.031 -1.825 -0.113 RESID 78 (G): 2.816 ----- -4.431 -3.207 ----- -0.101 RESID 80 (G): 1.684 ----- -4.079 -3.010 ----- -0.032 RESID 81 (Y): 1.681 0.008 -1.209 -1.956 -4.606 0.285 RESID 82 (S): 1.630 -0.052 ----- -2.754 -3.103 -0.123 RESID 83 (M): 4.647 ----- -0.252 -3.215 -5.276 -0.176 RESID 84 (Y): -0.011 ----- ----- -0.301 -2.888 -0.226 RESID 85 (R): -3.428 ----- 0.041 -1.016 -4.102 -0.271 RESID 86 (E): -1.234 0.129 -0.344 -2.491 -3.041 0.100 RESID 87 (F): -3.007 -0.266 -0.740 -0.010 -3.970 0.141 RESID 88 (W): -3.697 ----- ----- -2.234 -3.330 -0.017 RESID 89 (A): 2.462 -0.317 -1.441 -2.340 -3.432 0.102 RESID 90 (K): 1.589 -0.274 -2.574 -3.975 -4.468 -0.505 RESID 92 (K): 3.483 -0.208 -3.040 -3.878 -4.051 -0.390 DATA CS_STAT_INFO N RMS: 2.867 ppm Count: 71 Average Difference: 0.414 +/- 2.857 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 53 Average Difference: 0.021 +/- 0.238 ppm DATA CS_STAT_INFO C RMS: 2.764 ppm Count: 61 Average Difference: 2.324 +/- 1.509 ppm DATA CS_STAT_INFO CA RMS: 3.215 ppm Count: 69 Average Difference: 2.920 +/- 1.353 ppm DATA CS_STAT_INFO CB RMS: 3.180 ppm Count: 59 Average Difference: 2.939 +/- 1.223 ppm DATA CS_STAT_INFO HN RMS: 0.374 ppm Count: 71 Average Difference: 0.160 +/- 0.340 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.537 113.537 119.104 -5.567 RESID 3 (T): C 171.570 171.570 173.343 -1.773 RESID 3 (T): CA 59.163 59.163 63.341 -4.178 RESID 3 (T): CB 66.955 66.955 69.269 -2.314 RESID 3 (T): H 7.939 7.939 7.844 0.095 RESID 4 (D): N 123.654 123.654 124.241 -0.587 RESID 4 (D): HA 4.638 4.638 4.381 0.257 RESID 4 (D): C 173.571 173.571 177.046 -3.475 RESID 4 (D): CA 51.553 51.553 55.660 -4.107 RESID 4 (D): CB 38.343 38.343 41.263 -2.920 RESID 4 (D): H 8.398 8.398 8.121 0.277 RESID 5 (T): N 113.744 113.744 117.129 -3.385 RESID 5 (T): HA 4.287 4.287 4.060 0.227 RESID 5 (T): C 172.510 172.510 174.102 -1.592 RESID 5 (T): CA 58.981 58.981 63.224 -4.243 RESID 5 (T): CB 66.609 66.609 68.293 -1.684 RESID 5 (T): H 7.989 7.989 8.804 -0.815 RESID 6 (G): N 111.570 111.570 109.259 2.311 RESID 6 (G): C 171.199 171.199 173.179 -1.980 RESID 6 (G): CA 42.276 42.276 45.550 -3.274 RESID 6 (G): H 8.257 8.257 7.866 0.391 RESID 7 (V): N 119.651 119.651 122.653 -3.002 RESID 7 (V): HA 3.950 3.950 4.387 -0.437 RESID 7 (V): C 172.797 172.797 175.234 -2.437 RESID 7 (V): CA 59.257 59.257 60.694 -1.437 RESID 7 (V): CB 30.196 30.196 31.684 -1.488 RESID 7 (V): H 7.812 7.812 8.119 -0.307 RESID 8 (S): N 120.560 120.560 117.443 3.117 RESID 8 (S): HA 4.151 4.151 4.172 -0.021 RESID 8 (S): C 171.074 171.074 173.988 -2.914 RESID 8 (S): CA 55.087 55.087 58.905 -3.818 RESID 8 (S): CB 60.773 60.773 62.641 -1.868 RESID 8 (S): H 8.267 8.267 8.305 -0.038 RESID 9 (L): N 125.203 125.203 126.740 -1.537 RESID 9 (L): HA 4.497 4.497 4.607 -0.110 RESID 9 (L): C 178.103 178.103 176.537 1.566 RESID 9 (L): CA 51.037 51.037 53.421 -2.384 RESID 9 (L): H 8.369 8.369 8.116 0.253 RESID 11 (S): N 116.191 116.191 114.833 1.358 RESID 11 (S): HA 4.368 4.368 4.349 0.019 RESID 11 (S): C 171.547 171.547 174.040 -2.493 RESID 11 (S): CA 56.798 56.798 58.673 -1.875 RESID 11 (S): CB 61.173 61.173 63.827 -2.654 RESID 11 (S): H 8.137 8.137 7.791 0.346 RESID 13 (E): N 119.076 119.076 120.035 -0.959 RESID 13 (E): C 175.685 175.685 175.487 0.198 RESID 13 (E): CA 54.767 54.767 57.189 -2.422 RESID 13 (E): CB 24.848 24.848 30.551 -5.703 RESID 13 (E): H 8.175 8.175 8.701 -0.526 RESID 17 (G): N 107.976 107.976 114.373 -6.397 RESID 17 (G): C 172.237 172.237 176.462 -4.225 RESID 17 (G): CA 44.087 44.087 47.669 -3.582 RESID 17 (G): H 8.465 8.465 8.870 -0.405 RESID 18 (S): N 116.743 116.743 116.305 0.438 RESID 18 (S): HA 4.196 4.196 4.100 0.096 RESID 18 (S): C 170.614 170.614 176.607 -5.993 RESID 18 (S): CA 58.101 58.101 61.620 -3.519 RESID 18 (S): CB 60.283 60.283 62.921 -2.638 RESID 18 (S): H 8.171 8.171 8.287 -0.116 RESID 20 (L): N 120.650 120.650 117.447 3.203 RESID 20 (L): C 175.660 175.660 178.162 -2.502 RESID 20 (L): CA 54.767 54.767 57.325 -2.558 RESID 20 (L): CB 39.241 39.241 42.335 -3.094 RESID 20 (L): H 7.875 7.875 7.817 0.058 RESID 21 (I): N 118.719 118.719 114.358 4.361 RESID 21 (I): C 174.739 174.739 177.001 -2.262 RESID 21 (I): CA 61.345 61.345 62.503 -1.158 RESID 21 (I): CB 34.751 34.751 37.990 -3.239 RESID 21 (I): H 7.918 7.918 7.350 0.568 RESID 22 (R): N 119.064 119.064 119.205 -0.141 RESID 22 (R): HA 3.952 3.952 4.176 -0.224 RESID 22 (R): C 176.041 176.041 176.838 -0.797 RESID 22 (R): CA 56.525 56.525 57.828 -1.303 RESID 22 (R): CB 26.136 26.136 30.766 -4.630 RESID 22 (R): H 7.718 7.718 7.710 0.008 RESID 24 (A): N 124.725 124.725 123.899 0.826 RESID 24 (A): C 173.303 173.303 176.274 -2.971 RESID 24 (A): CA 47.884 47.884 51.699 -3.815 RESID 24 (A): CB 15.313 15.313 18.245 -2.932 RESID 24 (A): H 7.485 7.485 8.587 -1.102 RESID 29 (F): N 122.535 122.535 121.919 0.616 RESID 29 (F): HA 4.316 4.316 4.568 -0.252 RESID 29 (F): C 173.309 173.309 176.642 -3.333 RESID 29 (F): CA 56.646 56.646 58.146 -1.500 RESID 29 (F): CB 35.970 35.970 38.164 -2.194 RESID 29 (F): H 8.155 8.155 8.475 -0.320 RESID 30 (V): N 118.906 118.906 122.734 -3.828 RESID 30 (V): C 172.935 172.935 175.156 -2.221 RESID 30 (V): CB 26.970 26.970 29.493 -2.523 RESID 30 (V): H 7.676 7.676 7.832 -0.156 RESID 32 (V): N 118.717 118.717 119.669 -0.952 RESID 32 (V): C 174.458 174.458 177.657 -3.199 RESID 32 (V): CA 60.527 60.527 66.542 -6.015 RESID 32 (V): CB 29.298 29.298 31.530 -2.232 RESID 32 (V): H 7.651 7.651 7.490 0.161 RESID 33 (G): N 110.345 110.345 107.235 3.110 RESID 33 (G): C 172.161 172.161 176.455 -4.294 RESID 33 (G): CA 42.882 42.882 47.078 -4.197 RESID 33 (G): H 8.280 8.280 8.364 -0.084 RESID 34 (I): N 120.401 120.401 123.203 -2.802 RESID 34 (I): C 172.023 172.023 177.787 -5.764 RESID 34 (I): CB 35.007 35.007 37.759 -2.752 RESID 34 (I): H 8.186 8.186 8.116 0.070 RESID 35 (A): N 124.525 124.525 121.046 3.479 RESID 35 (A): HA 3.791 3.791 4.053 -0.262 RESID 35 (A): C 177.792 177.792 179.659 -1.867 RESID 35 (A): CA 51.553 51.553 55.573 -4.020 RESID 35 (A): CB 15.441 15.441 17.792 -2.351 RESID 35 (A): H 8.303 8.303 8.005 0.298 RESID 36 (G): N 107.031 107.031 107.765 -0.734 RESID 36 (G): C 173.045 173.045 176.412 -3.367 RESID 36 (G): CA 43.657 43.657 47.245 -3.588 RESID 36 (G): H 8.216 8.216 8.007 0.209 RESID 37 (F): N 122.323 122.323 123.015 -0.692 RESID 37 (F): C 174.383 174.383 177.831 -3.448 RESID 37 (F): CA 58.192 58.192 60.681 -2.489 RESID 37 (F): CB 36.162 36.162 38.571 -2.409 RESID 37 (F): H 8.136 8.136 8.172 -0.036 RESID 38 (A): N 121.349 121.349 121.930 -0.581 RESID 38 (A): HA 3.855 3.855 3.915 -0.060 RESID 38 (A): C 176.706 176.706 179.497 -2.791 RESID 38 (A): CA 52.614 52.614 55.423 -2.809 RESID 38 (A): CB 15.249 15.249 17.853 -2.604 RESID 38 (A): H 8.548 8.548 8.284 0.264 RESID 39 (A): N 119.651 119.651 121.483 -1.832 RESID 39 (A): HA 4.123 4.123 3.986 0.137 RESID 39 (A): CA 51.826 51.826 55.065 -3.239 RESID 39 (A): CB 14.864 14.864 18.178 -3.314 RESID 39 (A): H 7.817 7.817 8.293 -0.476 RESID 40 (I): N 120.010 120.010 119.634 0.376 RESID 40 (I): C 175.282 175.282 177.991 -2.709 RESID 40 (I): CA 61.558 61.558 65.496 -3.938 RESID 40 (I): CB 35.264 35.264 37.764 -2.500 RESID 40 (I): H 7.678 7.678 8.197 -0.519 RESID 41 (V): N 121.134 121.134 119.535 1.599 RESID 41 (V): HA 3.469 3.469 3.496 -0.027 RESID 41 (V): C 174.825 174.825 177.899 -3.074 RESID 41 (V): CA 63.741 63.741 67.086 -3.345 RESID 41 (V): CB 29.490 29.490 31.513 -2.023 RESID 41 (V): H 7.930 7.930 8.387 -0.457 RESID 42 (A): N 121.239 121.239 121.975 -0.736 RESID 42 (A): HA 3.949 3.949 3.975 -0.026 RESID 42 (A): C 177.342 177.342 179.227 -1.885 RESID 42 (A): CA 52.371 52.371 55.348 -2.977 RESID 42 (A): CB 15.185 15.185 17.889 -2.704 RESID 42 (A): H 8.255 8.255 7.931 0.324 RESID 43 (Y): N 119.612 119.612 119.899 -0.287 RESID 43 (Y): HA 4.303 4.303 3.964 0.339 RESID 43 (Y): CA 58.253 58.253 61.954 -3.701 RESID 43 (Y): H 8.054 8.054 8.789 -0.735 RESID 44 (G): N 107.490 107.490 106.808 0.682 RESID 44 (G): C 172.495 172.495 175.897 -3.402 RESID 44 (G): CA 44.669 44.669 47.325 -2.656 RESID 44 (G): H 8.580 8.580 8.886 -0.306 RESID 45 (L): N 121.710 121.710 123.518 -1.808 RESID 45 (L): HA 3.995 3.995 3.886 0.109 RESID 45 (L): C 176.065 176.065 178.702 -2.637 RESID 45 (L): CA 54.948 54.948 58.770 -3.821 RESID 45 (L): CB 39.306 39.306 41.941 -2.635 RESID 45 (L): H 8.597 8.597 8.567 0.030 RESID 46 (Y): N 120.296 120.296 118.338 1.958 RESID 46 (Y): CA 57.910 57.910 61.233 -3.322 RESID 46 (Y): CB 35.136 35.136 38.465 -3.329 RESID 46 (Y): H 8.083 8.083 8.321 -0.238 RESID 47 (K): N 120.538 120.538 117.276 3.262 RESID 47 (K): C 176.556 176.556 178.724 -2.168 RESID 47 (K): CA 54.554 54.554 59.156 -4.602 RESID 47 (K): CB 29.362 29.362 32.830 -3.467 RESID 47 (K): H 8.118 8.118 7.909 0.209 RESID 48 (L): N 120.392 120.392 118.806 1.586 RESID 48 (L): C 176.151 176.151 177.790 -1.639 RESID 48 (L): CA 55.279 55.279 57.403 -2.124 RESID 48 (L): CB 39.241 39.241 41.776 -2.535 RESID 48 (L): H 8.090 8.090 8.293 -0.203 RESID 49 (K): N 118.795 118.795 118.785 0.010 RESID 49 (K): HA 3.995 3.995 4.152 -0.157 RESID 49 (K): C 175.464 175.464 175.923 -0.459 RESID 49 (K): CA 55.434 55.434 56.415 -0.981 RESID 49 (K): CB 29.490 29.490 32.685 -3.195 RESID 49 (K): H 8.016 8.016 7.454 0.562 RESID 50 (S): N 114.169 114.169 119.006 -4.837 RESID 50 (S): HA 4.262 4.262 4.443 -0.181 RESID 50 (S): C 172.273 172.273 174.245 -1.972 RESID 50 (S): CA 56.555 56.555 58.078 -1.523 RESID 50 (S): CB 60.540 60.540 63.506 -2.966 RESID 50 (S): H 7.709 7.709 8.440 -0.731 RESID 51 (R): N 121.428 121.428 126.939 -5.511 RESID 51 (R): HA 4.270 4.270 4.454 -0.184 RESID 51 (R): C 174.261 174.261 176.864 -2.603 RESID 51 (R): CA 53.493 53.493 56.265 -2.772 RESID 51 (R): CB 27.566 27.566 31.082 -3.516 RESID 51 (R): H 7.574 7.574 8.774 -1.200 RESID 52 (G): N 108.289 108.289 109.586 -1.297 RESID 52 (G): C 171.069 171.069 174.083 -3.014 RESID 52 (G): CA 42.594 42.594 44.886 -2.292 RESID 52 (G): H 8.082 8.082 8.408 -0.326 RESID 53 (N): N 118.991 118.991 119.236 -0.245 RESID 53 (N): HA 4.738 4.738 4.965 -0.227 RESID 53 (N): C 172.785 172.785 174.229 -1.444 RESID 53 (N): CA 50.401 50.401 53.218 -2.817 RESID 53 (N): CB 36.162 36.162 38.534 -2.372 RESID 53 (N): H 8.219 8.219 8.512 -0.293 RESID 54 (T): N 115.734 115.734 117.735 -2.001 RESID 54 (T): HA 4.196 4.196 4.463 -0.267 RESID 54 (T): C 171.744 171.744 173.045 -1.301 RESID 54 (T): CA 59.678 59.678 61.891 -2.213 RESID 54 (T): CB 66.891 66.891 70.838 -3.947 RESID 54 (T): H 8.059 8.059 8.072 -0.013 RESID 55 (K): N 123.495 123.495 125.252 -1.757 RESID 55 (K): HA 4.220 4.220 4.786 -0.566 RESID 55 (K): C 173.959 173.959 175.093 -1.134 RESID 55 (K): CA 54.253 54.253 55.746 -1.493 RESID 55 (K): CB 29.875 29.875 33.868 -3.993 RESID 55 (K): H 8.303 8.303 8.420 -0.117 RESID 56 (M): N 121.473 121.473 121.111 0.362 RESID 56 (M): C 173.045 173.045 174.645 -1.600 RESID 56 (M): CA 53.129 53.129 56.016 -2.887 RESID 56 (M): CB 30.153 30.153 33.491 -3.338 RESID 56 (M): H 8.209 8.209 8.464 -0.255 RESID 57 (S): N 116.897 116.897 118.373 -1.476 RESID 57 (S): HA 4.413 4.413 4.778 -0.365 RESID 57 (S): CA 55.464 55.464 58.553 -3.089 RESID 57 (S): CB 60.698 60.698 64.582 -3.884 RESID 57 (S): H 7.974 7.974 8.372 -0.398 RESID 58 (I): N 122.373 122.373 125.495 -3.122 RESID 58 (I): C 176.409 176.409 175.967 0.442 RESID 58 (I): CA 61.181 61.181 62.019 -0.838 RESID 58 (I): CB 35.970 35.970 39.015 -3.045 RESID 58 (I): H 8.055 8.055 8.470 -0.415 RESID 60 (L): N 121.281 121.281 119.566 1.715 RESID 60 (L): C 176.151 176.151 175.900 0.251 RESID 60 (L): CA 55.646 55.646 55.360 0.286 RESID 60 (L): CB 39.370 39.370 43.411 -4.042 RESID 60 (L): H 8.104 8.104 7.824 0.280 RESID 64 (R): N 121.168 121.168 123.494 -2.326 RESID 64 (R): HA 4.241 4.241 3.872 0.369 RESID 64 (R): CA 53.227 53.227 58.961 -5.734 RESID 64 (R): CB 29.555 29.555 30.150 -0.595 RESID 64 (R): H 8.194 8.194 8.834 -0.640 RESID 65 (V): N 119.295 119.295 119.831 -0.536 RESID 65 (V): HA 3.877 3.877 3.751 0.126 RESID 65 (V): C 174.347 174.347 177.774 -3.427 RESID 65 (V): CA 62.015 62.015 65.972 -3.957 RESID 65 (V): CB 29.362 29.362 31.265 -1.903 RESID 65 (V): H 7.979 7.979 7.998 -0.019 RESID 66 (A): N 124.247 124.247 121.885 2.362 RESID 66 (A): HA 4.220 4.220 3.935 0.285 RESID 66 (A): C 177.256 177.256 179.505 -2.249 RESID 66 (A): CA 50.825 50.825 55.188 -4.363 RESID 66 (A): CB 15.762 15.762 18.004 -2.242 RESID 66 (A): H 8.008 8.008 7.860 0.148 RESID 68 (Q): N 117.231 117.231 118.281 -1.050 RESID 68 (Q): HA 4.123 4.123 4.123 0.000 RESID 68 (Q): CA 54.888 54.888 58.902 -4.014 RESID 68 (Q): CB 29.811 29.811 28.560 1.251 RESID 68 (Q): H 8.135 8.135 7.703 0.432 RESID 69 (G): N 107.387 107.387 108.459 -1.072 RESID 69 (G): C 172.710 172.710 176.329 -3.619 RESID 69 (G): CA 43.454 43.454 47.213 -3.759 RESID 69 (G): H 8.173 8.173 8.402 -0.229 RESID 70 (F): N 121.437 121.437 122.662 -1.225 RESID 70 (F): HA 3.834 3.834 4.245 -0.411 RESID 70 (F): C 173.909 173.909 177.461 -3.552 RESID 70 (F): CA 57.222 57.222 61.622 -4.400 RESID 70 (F): CB 36.483 36.483 39.478 -2.995 RESID 70 (F): H 7.987 7.987 8.283 -0.296 RESID 71 (V): N 120.458 120.458 119.503 0.955 RESID 71 (V): HA 3.748 3.748 3.629 0.119 RESID 71 (V): C 173.909 173.909 177.864 -3.955 RESID 71 (V): CA 62.225 62.225 67.483 -5.258 RESID 71 (V): CB 29.298 29.298 31.680 -2.382 RESID 71 (V): H 7.871 7.871 8.159 -0.288 RESID 72 (V): N 121.160 121.160 117.191 3.969 RESID 72 (V): HA 3.941 3.941 3.565 0.376 RESID 72 (V): C 175.295 175.295 177.768 -2.473 RESID 72 (V): CA 62.507 62.507 66.584 -4.077 RESID 72 (V): CB 29.490 29.490 30.848 -1.358 RESID 72 (V): H 8.081 8.081 8.503 -0.422 RESID 73 (G): N 108.146 108.146 108.348 -0.202 RESID 73 (G): C 173.512 173.512 175.113 -1.601 RESID 73 (G): CA 44.374 44.374 46.980 -2.606 RESID 73 (G): H 8.283 8.283 8.146 0.137 RESID 74 (A): N 121.955 121.955 124.225 -2.270 RESID 74 (A): C 176.781 176.781 179.929 -3.148 RESID 74 (A): CA 55.282 55.282 54.806 0.476 RESID 74 (A): CB 14.919 14.919 18.237 -3.318 RESID 74 (A): H 8.117 8.117 7.987 0.130 RESID 75 (M): N 117.534 117.534 117.937 -0.403 RESID 75 (M): HA 4.270 4.270 4.090 0.180 RESID 75 (M): CA 54.979 54.979 59.744 -4.765 RESID 75 (M): CB 25.641 25.641 32.582 -6.941 RESID 75 (M): H 8.167 8.167 8.651 -0.484 RESID 76 (T): N 115.495 115.495 114.917 0.578 RESID 76 (T): C 173.959 173.959 176.610 -2.651 RESID 76 (T): CA 62.073 62.073 65.906 -3.833 RESID 76 (T): CB 66.155 66.155 67.991 -1.836 RESID 76 (T): H 7.870 7.870 8.447 -0.577 RESID 77 (V): N 120.223 120.223 119.816 0.407 RESID 77 (V): HA 3.752 3.752 3.758 -0.006 RESID 77 (V): C 175.956 175.956 177.924 -1.968 RESID 77 (V): CA 61.921 61.921 65.876 -3.955 RESID 77 (V): CB 29.234 29.234 30.420 -1.186 RESID 77 (V): H 8.030 8.030 8.067 -0.037 RESID 78 (G): N 110.572 110.572 107.569 3.003 RESID 78 (G): C 172.247 172.247 176.076 -3.829 RESID 78 (G): CA 44.117 44.117 47.353 -3.236 RESID 78 (G): H 8.236 8.236 8.146 0.090 RESID 80 (G): N 108.176 108.176 106.754 1.422 RESID 80 (G): C 172.088 172.088 175.284 -3.196 RESID 80 (G): CA 44.152 44.152 46.918 -2.766 RESID 80 (G): H 8.333 8.333 8.270 0.063 RESID 81 (Y): N 121.820 121.820 119.709 2.111 RESID 81 (Y): HA 4.368 4.368 4.450 -0.082 RESID 81 (Y): C 174.645 174.645 175.837 -1.192 RESID 81 (Y): CA 57.920 57.920 58.547 -0.627 RESID 81 (Y): CB 35.521 35.521 40.098 -4.577 RESID 81 (Y): H 8.430 8.430 7.887 0.543 RESID 82 (S): N 115.592 115.592 117.465 -1.873 RESID 82 (S): HA 4.048 4.048 4.106 -0.058 RESID 82 (S): CA 58.647 58.647 58.554 0.093 RESID 82 (S): CB 59.258 59.258 62.081 -2.823 RESID 82 (S): H 8.238 8.238 7.771 0.467 RESID 83 (M): N 120.864 120.864 120.675 0.189 RESID 83 (M): C 174.629 174.629 176.015 -1.386 RESID 83 (M): CA 53.069 53.069 56.649 -3.580 RESID 83 (M): CB 29.747 29.747 32.766 -3.019 RESID 83 (M): H 8.165 8.165 8.445 -0.280 RESID 84 (Y): N 120.529 120.529 124.853 -4.324 RESID 84 (Y): CA 57.837 57.837 58.989 -1.152 RESID 84 (Y): CB 35.777 35.777 36.959 -1.182 RESID 84 (Y): H 8.073 8.073 8.859 -0.786 RESID 85 (R): N 118.716 118.716 119.869 -1.153 RESID 85 (R): C 175.108 175.108 175.336 -0.228 RESID 85 (R): CA 55.130 55.130 56.295 -1.165 RESID 85 (R): CB 27.373 27.373 32.402 -5.029 RESID 85 (R): H 8.040 8.040 7.808 0.232 RESID 86 (E): N 117.656 117.656 120.875 -3.219 RESID 86 (E): HA 3.909 3.909 4.449 -0.540 RESID 86 (E): C 174.727 174.727 175.025 -0.298 RESID 86 (E): CA 54.585 54.585 55.308 -0.723 RESID 86 (E): CB 26.283 26.283 31.024 -4.741 RESID 86 (E): H 7.879 7.879 8.338 -0.459 RESID 87 (F): N 116.747 116.747 127.565 -10.818 RESID 87 (F): HA 4.391 4.391 4.411 -0.020 RESID 87 (F): C 173.328 173.328 174.749 -1.421 RESID 87 (F): CA 56.677 56.677 57.890 -1.213 RESID 87 (F): CB 36.740 36.740 39.634 -2.894 RESID 87 (F): H 7.783 7.783 8.539 -0.756 RESID 88 (W): N 118.843 118.843 128.748 -9.905 RESID 88 (W): CA 55.279 55.279 56.386 -1.107 RESID 88 (W): CB 27.215 27.215 31.426 -4.211 RESID 88 (W): H 7.658 7.658 7.885 -0.227 RESID 89 (A): N 123.538 123.538 126.877 -3.339 RESID 89 (A): HA 4.220 4.220 4.427 -0.207 RESID 89 (A): C 174.175 174.175 176.804 -2.629 RESID 89 (A): CA 49.442 49.442 51.273 -1.831 RESID 89 (A): CB 16.211 16.211 20.251 -4.040 RESID 89 (A): H 7.504 7.504 7.977 -0.473 RESID 90 (K): N 122.026 122.026 122.408 -0.382 RESID 90 (K): HA 4.456 4.456 4.780 -0.324 RESID 90 (K): C 171.953 171.953 174.576 -2.623 RESID 90 (K): CA 51.189 51.189 53.410 -2.221 RESID 90 (K): CB 29.426 29.426 33.304 -3.878 RESID 90 (K): H 7.772 7.772 8.402 -0.630 RESID 92 (K): N 124.096 124.096 123.544 0.552 RESID 92 (K): HA 4.348 4.348 4.582 -0.234 RESID 92 (K): C 171.437 171.437 174.335 -2.898 RESID 92 (K): CA 51.110 51.110 53.592 -2.482 RESID 92 (K): CB 29.362 29.362 33.738 -4.376 RESID 92 (K): H 8.274 8.274 7.849 0.425 N HA C CA CB H RESID 4 (D): -0.587 0.257 -3.475 -4.107 -2.920 0.277 RESID 5 (T): -3.385 0.227 -1.592 -4.243 -1.684 -0.815 RESID 6 (G): 2.311 ----- -1.980 -3.274 ----- 0.391 RESID 7 (V): -3.002 -0.437 -2.437 -1.437 -1.488 -0.307 RESID 8 (S): 3.117 -0.021 -2.914 -3.818 -1.868 -0.038 RESID 9 (L): -1.537 -0.110 1.566 -2.384 ----- 0.253 RESID 11 (S): 1.358 0.019 -2.493 -1.875 -2.654 0.346 RESID 13 (E): -0.959 ----- 0.198 -2.422 -5.703 -0.526 RESID 17 (G): -6.397 ----- -4.225 -3.582 ----- -0.405 RESID 18 (S): 0.438 0.096 -5.993 -3.519 -2.638 -0.116 RESID 20 (L): 3.203 ----- -2.502 -2.558 -3.094 0.058 RESID 21 (I): 4.361 ----- -2.262 -1.158 -3.239 0.568 RESID 22 (R): -0.141 -0.224 -0.797 -1.303 -4.630 0.008 RESID 24 (A): 0.826 ----- -2.971 -3.815 -2.932 -1.102 RESID 29 (F): 0.616 -0.252 -3.333 -1.500 -2.194 -0.320 RESID 30 (V): -3.828 ----- -2.221 ----- -2.523 -0.156 RESID 32 (V): -0.952 ----- -3.199 -6.015 -2.232 0.161 RESID 33 (G): 3.110 ----- -4.294 -4.197 ----- -0.084 RESID 34 (I): -2.802 ----- -5.764 ----- -2.752 0.070 RESID 35 (A): 3.479 -0.262 -1.867 -4.020 -2.351 0.298 RESID 36 (G): -0.734 ----- -3.367 -3.588 ----- 0.209 RESID 37 (F): -0.692 ----- -3.448 -2.489 -2.409 -0.036 RESID 38 (A): -0.581 -0.060 -2.791 -2.809 -2.604 0.264 RESID 39 (A): -1.832 0.137 ----- -3.239 -3.314 -0.476 RESID 40 (I): 0.376 ----- -2.709 -3.938 -2.500 -0.519 RESID 41 (V): 1.599 -0.027 -3.074 -3.345 -2.023 -0.457 RESID 42 (A): -0.736 -0.026 -1.885 -2.977 -2.704 0.324 RESID 43 (Y): -0.287 0.339 ----- -3.701 ----- -0.735 RESID 44 (G): 0.682 ----- -3.402 -2.656 ----- -0.306 RESID 45 (L): -1.808 0.109 -2.637 -3.821 -2.635 0.030 RESID 46 (Y): 1.958 ----- ----- -3.322 -3.329 -0.238 RESID 47 (K): 3.262 ----- -2.168 -4.602 -3.467 0.209 RESID 48 (L): 1.586 ----- -1.639 -2.124 -2.535 -0.203 RESID 49 (K): 0.010 -0.157 -0.459 -0.981 -3.195 0.562 RESID 50 (S): -4.837 -0.181 -1.972 -1.523 -2.966 -0.731 RESID 51 (R): -5.511 -0.184 -2.603 -2.772 -3.516 -1.200 RESID 52 (G): -1.297 ----- -3.014 -2.292 ----- -0.326 RESID 53 (N): -0.245 -0.227 -1.444 -2.817 -2.372 -0.293 RESID 54 (T): -2.001 -0.267 -1.301 -2.213 -3.947 -0.013 RESID 55 (K): -1.757 -0.566 -1.134 -1.493 -3.993 -0.117 RESID 56 (M): 0.362 ----- -1.600 -2.887 -3.338 -0.255 RESID 57 (S): -1.476 -0.365 ----- -3.089 -3.884 -0.398 RESID 58 (I): -3.122 ----- 0.442 -0.838 -3.045 -0.415 RESID 60 (L): 1.715 ----- 0.251 0.286 -4.042 0.280 RESID 64 (R): -2.326 0.369 ----- -5.734 -0.595 -0.640 RESID 65 (V): -0.536 0.126 -3.427 -3.957 -1.903 -0.019 RESID 66 (A): 2.362 0.285 -2.249 -4.363 -2.242 0.148 RESID 68 (Q): -1.050 0.000 ----- -4.014 1.251 0.432 RESID 69 (G): -1.072 ----- -3.619 -3.759 ----- -0.229 RESID 70 (F): -1.225 -0.411 -3.552 -4.400 -2.995 -0.296 RESID 71 (V): 0.955 0.119 -3.955 -5.258 -2.382 -0.288 RESID 72 (V): 3.969 0.376 -2.473 -4.077 -1.358 -0.422 RESID 73 (G): -0.202 ----- -1.601 -2.606 ----- 0.137 RESID 74 (A): -2.270 ----- -3.148 0.476 -3.318 0.130 RESID 75 (M): -0.403 0.180 ----- -4.765 -6.941 -0.484 RESID 76 (T): 0.578 ----- -2.651 -3.833 -1.836 -0.577 RESID 77 (V): 0.407 -0.006 -1.968 -3.955 -1.186 -0.037 RESID 78 (G): 3.003 ----- -3.829 -3.236 ----- 0.090 RESID 80 (G): 1.422 ----- -3.196 -2.766 ----- 0.063 RESID 81 (Y): 2.111 -0.082 -1.192 -0.627 -4.577 0.543 RESID 82 (S): -1.873 -0.058 ----- 0.093 -2.823 0.467 RESID 83 (M): 0.189 ----- -1.386 -3.580 -3.019 -0.280 RESID 84 (Y): -4.324 ----- ----- -1.152 -1.182 -0.786 RESID 85 (R): -1.153 ----- -0.228 -1.165 -5.029 0.232 RESID 86 (E): -3.219 -0.540 -0.298 -0.723 -4.741 -0.459 RESID 87 (F): -10.818 -0.020 -1.421 -1.213 -2.894 -0.756 RESID 88 (W): -9.905 ----- ----- -1.107 -4.211 -0.227 RESID 89 (A): -3.339 -0.207 -2.629 -1.831 -4.040 -0.473 RESID 90 (K): -0.382 -0.324 -2.623 -2.221 -3.878 -0.630 RESID 92 (K): 0.552 -0.234 -2.898 -2.482 -4.376 0.425 DATA CS_STAT_INFO N RMS: 2.928 ppm Count: 71 Average Difference: 0.708 +/- 2.861 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 53 Average Difference: 0.009 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 2.704 ppm Count: 61 Average Difference: 2.338 +/- 1.370 ppm DATA CS_STAT_INFO CA RMS: 3.150 ppm Count: 69 Average Difference: 2.825 +/- 1.404 ppm DATA CS_STAT_INFO CB RMS: 3.192 ppm Count: 59 Average Difference: 2.937 +/- 1.260 ppm DATA CS_STAT_INFO HN RMS: 0.422 ppm Count: 71 Average Difference: 0.142 +/- 0.400 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.537 113.537 117.063 -3.526 RESID 3 (T): C 171.570 171.570 173.490 -1.920 RESID 3 (T): CA 59.163 59.163 62.361 -3.198 RESID 3 (T): CB 66.955 66.955 69.062 -2.107 RESID 3 (T): H 7.939 7.939 8.166 -0.227 RESID 4 (D): N 123.654 123.654 121.539 2.115 RESID 4 (D): HA 4.638 4.638 4.558 0.080 RESID 4 (D): C 173.571 173.571 177.234 -3.663 RESID 4 (D): CA 51.553 51.553 55.820 -4.267 RESID 4 (D): CB 38.343 38.343 41.170 -2.827 RESID 4 (D): H 8.398 8.398 8.497 -0.099 RESID 5 (T): N 113.744 113.744 112.891 0.853 RESID 5 (T): HA 4.287 4.287 4.576 -0.289 RESID 5 (T): C 172.510 172.510 175.300 -2.790 RESID 5 (T): CA 58.981 58.981 60.209 -1.228 RESID 5 (T): CB 66.609 66.609 70.181 -3.572 RESID 5 (T): H 7.989 7.989 7.546 0.443 RESID 6 (G): N 111.570 111.570 114.875 -3.305 RESID 6 (G): C 171.199 171.199 174.287 -3.088 RESID 6 (G): CA 42.276 42.276 45.948 -3.672 RESID 6 (G): H 8.257 8.257 8.631 -0.374 RESID 7 (V): N 119.651 119.651 119.920 -0.269 RESID 7 (V): HA 3.950 3.950 4.217 -0.267 RESID 7 (V): C 172.797 172.797 174.522 -1.725 RESID 7 (V): CA 59.257 59.257 62.015 -2.758 RESID 7 (V): CB 30.196 30.196 34.360 -4.164 RESID 7 (V): H 7.812 7.812 8.079 -0.267 RESID 8 (S): N 120.560 120.560 123.501 -2.941 RESID 8 (S): HA 4.151 4.151 4.691 -0.540 RESID 8 (S): C 171.074 171.074 173.794 -2.720 RESID 8 (S): CA 55.087 55.087 58.802 -3.715 RESID 8 (S): CB 60.773 60.773 63.567 -2.794 RESID 8 (S): H 8.267 8.267 8.418 -0.151 RESID 9 (L): N 125.203 125.203 128.671 -3.468 RESID 9 (L): HA 4.497 4.497 4.790 -0.293 RESID 9 (L): C 178.103 178.103 175.343 2.760 RESID 9 (L): CA 51.037 51.037 53.422 -2.385 RESID 9 (L): H 8.369 8.369 8.512 -0.143 RESID 11 (S): N 116.191 116.191 109.547 6.644 RESID 11 (S): HA 4.368 4.368 4.471 -0.103 RESID 11 (S): C 171.547 171.547 173.118 -1.571 RESID 11 (S): CA 56.798 56.798 58.404 -1.606 RESID 11 (S): CB 61.173 61.173 63.691 -2.518 RESID 11 (S): H 8.137 8.137 7.796 0.341 RESID 13 (E): N 119.076 119.076 124.536 -5.460 RESID 13 (E): C 175.685 175.685 176.857 -1.172 RESID 13 (E): CA 54.767 54.767 58.168 -3.401 RESID 13 (E): CB 24.848 24.848 29.845 -4.997 RESID 13 (E): H 8.175 8.175 8.558 -0.383 RESID 17 (G): N 107.976 107.976 110.490 -2.514 RESID 17 (G): C 172.237 172.237 176.125 -3.888 RESID 17 (G): CA 44.087 44.087 47.324 -3.237 RESID 17 (G): H 8.465 8.465 8.438 0.027 RESID 18 (S): N 116.743 116.743 117.129 -0.386 RESID 18 (S): HA 4.196 4.196 3.949 0.247 RESID 18 (S): C 170.614 170.614 176.770 -6.156 RESID 18 (S): CA 58.101 58.101 61.690 -3.589 RESID 18 (S): CB 60.283 60.283 63.034 -2.751 RESID 18 (S): H 8.171 8.171 8.058 0.113 RESID 20 (L): N 120.650 120.650 118.753 1.897 RESID 20 (L): C 175.660 175.660 177.897 -2.237 RESID 20 (L): CA 54.767 54.767 57.567 -2.800 RESID 20 (L): CB 39.241 39.241 42.163 -2.922 RESID 20 (L): H 7.875 7.875 7.975 -0.100 RESID 21 (I): N 118.719 118.719 116.036 2.683 RESID 21 (I): C 174.739 174.739 175.764 -1.025 RESID 21 (I): CA 61.345 61.345 61.012 0.333 RESID 21 (I): CB 34.751 34.751 38.588 -3.837 RESID 21 (I): H 7.918 7.918 7.551 0.367 RESID 22 (R): N 119.064 119.064 117.832 1.232 RESID 22 (R): HA 3.952 3.952 3.966 -0.014 RESID 22 (R): C 176.041 176.041 175.036 1.005 RESID 22 (R): CA 56.525 56.525 57.349 -0.824 RESID 22 (R): CB 26.136 26.136 30.535 -4.399 RESID 22 (R): H 7.718 7.718 7.632 0.086 RESID 24 (A): N 124.725 124.725 127.081 -2.356 RESID 24 (A): C 173.303 173.303 177.601 -4.298 RESID 24 (A): CA 47.884 47.884 52.478 -4.594 RESID 24 (A): CB 15.313 15.313 19.300 -3.987 RESID 24 (A): H 7.485 7.485 8.367 -0.882 RESID 29 (F): N 122.535 122.535 114.838 7.697 RESID 29 (F): HA 4.316 4.316 4.723 -0.407 RESID 29 (F): C 173.309 173.309 176.570 -3.261 RESID 29 (F): CA 56.646 56.646 58.825 -2.179 RESID 29 (F): CB 35.970 35.970 38.118 -2.148 RESID 29 (F): H 8.155 8.155 8.293 -0.138 RESID 30 (V): N 118.906 118.906 122.770 -3.864 RESID 30 (V): C 172.935 172.935 175.237 -2.302 RESID 30 (V): CB 26.970 26.970 29.495 -2.526 RESID 30 (V): H 7.676 7.676 7.746 -0.070 RESID 32 (V): N 118.717 118.717 119.833 -1.116 RESID 32 (V): C 174.458 174.458 177.672 -3.214 RESID 32 (V): CA 60.527 60.527 66.547 -6.020 RESID 32 (V): CB 29.298 29.298 31.794 -2.495 RESID 32 (V): H 7.651 7.651 7.579 0.072 RESID 33 (G): N 110.345 110.345 107.623 2.722 RESID 33 (G): C 172.161 172.161 176.697 -4.536 RESID 33 (G): CA 42.882 42.882 47.335 -4.453 RESID 33 (G): H 8.280 8.280 8.605 -0.325 RESID 34 (I): N 120.401 120.401 123.267 -2.866 RESID 34 (I): C 172.023 172.023 178.091 -6.068 RESID 34 (I): CB 35.007 35.007 36.701 -1.694 RESID 34 (I): H 8.186 8.186 8.197 -0.011 RESID 35 (A): N 124.525 124.525 121.339 3.186 RESID 35 (A): HA 3.791 3.791 4.122 -0.331 RESID 35 (A): C 177.792 177.792 179.752 -1.960 RESID 35 (A): CA 51.553 51.553 55.564 -4.011 RESID 35 (A): CB 15.441 15.441 18.118 -2.677 RESID 35 (A): H 8.303 8.303 8.147 0.156 RESID 36 (G): N 107.031 107.031 107.905 -0.874 RESID 36 (G): C 173.045 173.045 175.828 -2.783 RESID 36 (G): CA 43.657 43.657 47.186 -3.529 RESID 36 (G): H 8.216 8.216 8.044 0.172 RESID 37 (F): N 122.323 122.323 123.414 -1.091 RESID 37 (F): C 174.383 174.383 177.126 -2.743 RESID 37 (F): CA 58.192 58.192 60.453 -2.261 RESID 37 (F): CB 36.162 36.162 38.978 -2.816 RESID 37 (F): H 8.136 8.136 8.537 -0.401 RESID 38 (A): N 121.349 121.349 122.086 -0.737 RESID 38 (A): HA 3.855 3.855 3.990 -0.135 RESID 38 (A): C 176.706 176.706 179.474 -2.768 RESID 38 (A): CA 52.614 52.614 55.441 -2.827 RESID 38 (A): CB 15.249 15.249 17.938 -2.689 RESID 38 (A): H 8.548 8.548 8.309 0.239 RESID 39 (A): N 119.651 119.651 121.999 -2.348 RESID 39 (A): HA 4.123 4.123 3.986 0.137 RESID 39 (A): CA 51.826 51.826 55.197 -3.371 RESID 39 (A): CB 14.864 14.864 18.280 -3.416 RESID 39 (A): H 7.817 7.817 8.509 -0.692 RESID 40 (I): N 120.010 120.010 118.969 1.041 RESID 40 (I): C 175.282 175.282 178.203 -2.921 RESID 40 (I): CA 61.558 61.558 64.718 -3.160 RESID 40 (I): CB 35.264 35.264 36.693 -1.429 RESID 40 (I): H 7.678 7.678 8.430 -0.752 RESID 41 (V): N 121.134 121.134 120.237 0.897 RESID 41 (V): HA 3.469 3.469 3.548 -0.079 RESID 41 (V): C 174.825 174.825 178.142 -3.317 RESID 41 (V): CA 63.741 63.741 67.027 -3.286 RESID 41 (V): CB 29.490 29.490 31.573 -2.083 RESID 41 (V): H 7.930 7.930 8.456 -0.526 RESID 42 (A): N 121.239 121.239 122.344 -1.105 RESID 42 (A): HA 3.949 3.949 3.968 -0.019 RESID 42 (A): C 177.342 177.342 179.308 -1.966 RESID 42 (A): CA 52.371 52.371 55.326 -2.955 RESID 42 (A): CB 15.185 15.185 17.860 -2.675 RESID 42 (A): H 8.255 8.255 7.946 0.309 RESID 43 (Y): N 119.612 119.612 119.997 -0.385 RESID 43 (Y): HA 4.303 4.303 4.024 0.279 RESID 43 (Y): CA 58.253 58.253 60.867 -2.614 RESID 43 (Y): H 8.054 8.054 8.754 -0.700 RESID 44 (G): N 107.490 107.490 107.284 0.206 RESID 44 (G): C 172.495 172.495 175.909 -3.414 RESID 44 (G): CA 44.669 44.669 47.486 -2.817 RESID 44 (G): H 8.580 8.580 8.917 -0.337 RESID 45 (L): N 121.710 121.710 123.260 -1.550 RESID 45 (L): HA 3.995 3.995 3.997 -0.002 RESID 45 (L): C 176.065 176.065 178.826 -2.761 RESID 45 (L): CA 54.948 54.948 58.493 -3.545 RESID 45 (L): CB 39.306 39.306 42.047 -2.741 RESID 45 (L): H 8.597 8.597 8.476 0.121 RESID 46 (Y): N 120.296 120.296 118.790 1.506 RESID 46 (Y): CA 57.910 57.910 60.959 -3.049 RESID 46 (Y): CB 35.136 35.136 38.403 -3.267 RESID 46 (Y): H 8.083 8.083 8.344 -0.261 RESID 47 (K): N 120.538 120.538 118.031 2.507 RESID 47 (K): C 176.556 176.556 178.582 -2.026 RESID 47 (K): CA 54.554 54.554 59.521 -4.967 RESID 47 (K): CB 29.362 29.362 32.940 -3.578 RESID 47 (K): H 8.118 8.118 8.423 -0.305 RESID 48 (L): N 120.392 120.392 119.739 0.653 RESID 48 (L): C 176.151 176.151 177.513 -1.362 RESID 48 (L): CA 55.279 55.279 57.948 -2.669 RESID 48 (L): CB 39.241 39.241 42.362 -3.121 RESID 48 (L): H 8.090 8.090 8.240 -0.150 RESID 49 (K): N 118.795 118.795 119.683 -0.888 RESID 49 (K): HA 3.995 3.995 4.202 -0.207 RESID 49 (K): C 175.464 175.464 175.245 0.219 RESID 49 (K): CA 55.434 55.434 56.767 -1.333 RESID 49 (K): CB 29.490 29.490 32.951 -3.461 RESID 49 (K): H 8.016 8.016 7.837 0.179 RESID 50 (S): N 114.169 114.169 119.527 -5.358 RESID 50 (S): HA 4.262 4.262 4.519 -0.257 RESID 50 (S): C 172.273 172.273 174.762 -2.489 RESID 50 (S): CA 56.555 56.555 57.716 -1.161 RESID 50 (S): CB 60.540 60.540 63.357 -2.817 RESID 50 (S): H 7.709 7.709 8.446 -0.737 RESID 51 (R): N 121.428 121.428 125.009 -3.581 RESID 51 (R): HA 4.270 4.270 4.459 -0.189 RESID 51 (R): C 174.261 174.261 174.890 -0.629 RESID 51 (R): CA 53.493 53.493 56.503 -3.010 RESID 51 (R): CB 27.566 27.566 30.595 -3.029 RESID 51 (R): H 7.574 7.574 8.667 -1.093 RESID 52 (G): N 108.289 108.289 111.012 -2.723 RESID 52 (G): C 171.069 171.069 174.572 -3.503 RESID 52 (G): CA 42.594 42.594 44.776 -2.182 RESID 52 (G): H 8.082 8.082 8.020 0.062 RESID 53 (N): N 118.991 118.991 118.581 0.410 RESID 53 (N): HA 4.738 4.738 4.700 0.038 RESID 53 (N): C 172.785 172.785 175.266 -2.481 RESID 53 (N): CA 50.401 50.401 54.128 -3.727 RESID 53 (N): CB 36.162 36.162 38.845 -2.683 RESID 53 (N): H 8.219 8.219 8.678 -0.459 RESID 54 (T): N 115.734 115.734 113.243 2.491 RESID 54 (T): HA 4.196 4.196 4.126 0.070 RESID 54 (T): C 171.744 171.744 173.502 -1.758 RESID 54 (T): CA 59.678 59.678 62.771 -3.093 RESID 54 (T): CB 66.891 66.891 69.276 -2.385 RESID 54 (T): H 8.059 8.059 8.074 -0.015 RESID 55 (K): N 123.495 123.495 123.885 -0.390 RESID 55 (K): HA 4.220 4.220 4.439 -0.219 RESID 55 (K): C 173.959 173.959 177.057 -3.098 RESID 55 (K): CA 54.253 54.253 56.819 -2.566 RESID 55 (K): CB 29.875 29.875 33.209 -3.334 RESID 55 (K): H 8.303 8.303 8.188 0.115 RESID 56 (M): N 121.473 121.473 120.856 0.617 RESID 56 (M): C 173.045 173.045 175.951 -2.906 RESID 56 (M): CA 53.129 53.129 55.732 -2.603 RESID 56 (M): CB 30.153 30.153 33.452 -3.299 RESID 56 (M): H 8.209 8.209 8.021 0.188 RESID 57 (S): N 116.897 116.897 117.616 -0.719 RESID 57 (S): HA 4.413 4.413 4.479 -0.066 RESID 57 (S): CA 55.464 55.464 58.114 -2.650 RESID 57 (S): CB 60.698 60.698 64.210 -3.512 RESID 57 (S): H 7.974 7.974 8.264 -0.290 RESID 58 (I): N 122.373 122.373 123.078 -0.705 RESID 58 (I): C 176.409 176.409 174.924 1.485 RESID 58 (I): CA 61.181 61.181 61.360 -0.179 RESID 58 (I): CB 35.970 35.970 36.918 -0.948 RESID 58 (I): H 8.055 8.055 7.962 0.093 RESID 60 (L): N 121.281 121.281 127.863 -6.582 RESID 60 (L): C 176.151 176.151 175.681 0.470 RESID 60 (L): CA 55.646 55.646 54.855 0.791 RESID 60 (L): CB 39.370 39.370 42.892 -3.522 RESID 60 (L): H 8.104 8.104 8.671 -0.567 RESID 64 (R): N 121.168 121.168 116.030 5.138 RESID 64 (R): HA 4.241 4.241 3.834 0.407 RESID 64 (R): CA 53.227 53.227 59.025 -5.798 RESID 64 (R): CB 29.555 29.555 28.193 1.362 RESID 64 (R): H 8.194 8.194 8.621 -0.427 RESID 65 (V): N 119.295 119.295 121.438 -2.143 RESID 65 (V): HA 3.877 3.877 3.626 0.251 RESID 65 (V): C 174.347 174.347 176.823 -2.476 RESID 65 (V): CA 62.015 62.015 66.335 -4.320 RESID 65 (V): CB 29.362 29.362 31.598 -2.236 RESID 65 (V): H 7.979 7.979 8.364 -0.385 RESID 66 (A): N 124.247 124.247 121.930 2.317 RESID 66 (A): HA 4.220 4.220 3.886 0.334 RESID 66 (A): C 177.256 177.256 179.041 -1.785 RESID 66 (A): CA 50.825 50.825 55.474 -4.649 RESID 66 (A): CB 15.762 15.762 17.780 -2.018 RESID 66 (A): H 8.008 8.008 8.262 -0.254 RESID 68 (Q): N 117.231 117.231 118.575 -1.344 RESID 68 (Q): HA 4.123 4.123 4.068 0.055 RESID 68 (Q): CA 54.888 54.888 58.621 -3.733 RESID 68 (Q): CB 29.811 29.811 28.430 1.381 RESID 68 (Q): H 8.135 8.135 7.640 0.495 RESID 69 (G): N 107.387 107.387 108.434 -1.047 RESID 69 (G): C 172.710 172.710 176.031 -3.321 RESID 69 (G): CA 43.454 43.454 47.131 -3.677 RESID 69 (G): H 8.173 8.173 8.370 -0.197 RESID 70 (F): N 121.437 121.437 122.989 -1.552 RESID 70 (F): HA 3.834 3.834 4.204 -0.370 RESID 70 (F): C 173.909 173.909 177.583 -3.674 RESID 70 (F): CA 57.222 57.222 61.357 -4.135 RESID 70 (F): CB 36.483 36.483 39.295 -2.812 RESID 70 (F): H 7.987 7.987 8.319 -0.332 RESID 71 (V): N 120.458 120.458 119.006 1.452 RESID 71 (V): HA 3.748 3.748 3.609 0.139 RESID 71 (V): C 173.909 173.909 177.944 -4.035 RESID 71 (V): CA 62.225 62.225 66.089 -3.864 RESID 71 (V): CB 29.298 29.298 30.833 -1.535 RESID 71 (V): H 7.871 7.871 8.251 -0.380 RESID 72 (V): N 121.160 121.160 119.918 1.242 RESID 72 (V): HA 3.941 3.941 3.521 0.420 RESID 72 (V): C 175.295 175.295 177.902 -2.607 RESID 72 (V): CA 62.507 62.507 67.300 -4.793 RESID 72 (V): CB 29.490 29.490 31.174 -1.684 RESID 72 (V): H 8.081 8.081 8.473 -0.392 RESID 73 (G): N 108.146 108.146 106.339 1.807 RESID 73 (G): C 173.512 173.512 175.316 -1.804 RESID 73 (G): CA 44.374 44.374 47.247 -2.873 RESID 73 (G): H 8.283 8.283 8.122 0.161 RESID 74 (A): N 121.955 121.955 124.854 -2.899 RESID 74 (A): C 176.781 176.781 179.349 -2.568 RESID 74 (A): CA 55.282 55.282 54.999 0.283 RESID 74 (A): CB 14.919 14.919 18.051 -3.132 RESID 74 (A): H 8.117 8.117 7.879 0.238 RESID 75 (M): N 117.534 117.534 117.905 -0.371 RESID 75 (M): HA 4.270 4.270 3.905 0.365 RESID 75 (M): CA 54.979 54.979 59.060 -4.081 RESID 75 (M): CB 25.641 25.641 32.571 -6.930 RESID 75 (M): H 8.167 8.167 8.672 -0.505 RESID 76 (T): N 115.495 115.495 116.138 -0.643 RESID 76 (T): C 173.959 173.959 177.094 -3.135 RESID 76 (T): CA 62.073 62.073 66.614 -4.541 RESID 76 (T): CB 66.155 66.155 68.217 -2.062 RESID 76 (T): H 7.870 7.870 8.386 -0.516 RESID 77 (V): N 120.223 120.223 120.607 -0.384 RESID 77 (V): HA 3.752 3.752 3.596 0.156 RESID 77 (V): C 175.956 175.956 177.724 -1.768 RESID 77 (V): CA 61.921 61.921 66.672 -4.751 RESID 77 (V): CB 29.234 29.234 31.278 -2.044 RESID 77 (V): H 8.030 8.030 8.078 -0.048 RESID 78 (G): N 110.572 110.572 107.407 3.165 RESID 78 (G): C 172.247 172.247 176.086 -3.839 RESID 78 (G): CA 44.117 44.117 47.343 -3.226 RESID 78 (G): H 8.236 8.236 7.953 0.283 RESID 80 (G): N 108.176 108.176 107.050 1.126 RESID 80 (G): C 172.088 172.088 176.512 -4.424 RESID 80 (G): CA 44.152 44.152 47.195 -3.043 RESID 80 (G): H 8.333 8.333 8.252 0.081 RESID 81 (Y): N 121.820 121.820 119.629 2.191 RESID 81 (Y): HA 4.368 4.368 4.323 0.045 RESID 81 (Y): C 174.645 174.645 176.586 -1.941 RESID 81 (Y): CA 57.920 57.920 59.892 -1.972 RESID 81 (Y): CB 35.521 35.521 38.766 -3.245 RESID 81 (Y): H 8.430 8.430 8.128 0.302 RESID 82 (S): N 115.592 115.592 114.801 0.791 RESID 82 (S): HA 4.048 4.048 4.608 -0.560 RESID 82 (S): CA 58.647 58.647 57.728 0.919 RESID 82 (S): CB 59.258 59.258 62.740 -3.482 RESID 82 (S): H 8.238 8.238 7.564 0.674 RESID 83 (M): N 120.864 120.864 119.481 1.383 RESID 83 (M): C 174.629 174.629 174.981 -0.352 RESID 83 (M): CA 53.069 53.069 54.703 -1.635 RESID 83 (M): CB 29.747 29.747 36.692 -6.945 RESID 83 (M): H 8.165 8.165 7.602 0.563 RESID 84 (Y): N 120.529 120.529 121.272 -0.743 RESID 84 (Y): CA 57.837 57.837 58.363 -0.526 RESID 84 (Y): CB 35.777 35.777 36.866 -1.089 RESID 84 (Y): H 8.073 8.073 8.410 -0.337 RESID 85 (R): N 118.716 118.716 121.973 -3.257 RESID 85 (R): C 175.108 175.108 175.104 0.004 RESID 85 (R): CA 55.130 55.130 57.153 -2.023 RESID 85 (R): CB 27.373 27.373 28.331 -0.958 RESID 85 (R): H 8.040 8.040 8.377 -0.337 RESID 86 (E): N 117.656 117.656 120.513 -2.857 RESID 86 (E): HA 3.909 3.909 4.442 -0.533 RESID 86 (E): C 174.727 174.727 175.147 -0.420 RESID 86 (E): CA 54.585 54.585 55.728 -1.143 RESID 86 (E): CB 26.283 26.283 31.713 -5.430 RESID 86 (E): H 7.879 7.879 8.390 -0.511 RESID 87 (F): N 116.747 116.747 119.478 -2.731 RESID 87 (F): HA 4.391 4.391 4.742 -0.351 RESID 87 (F): C 173.328 173.328 174.903 -1.575 RESID 87 (F): CA 56.677 56.677 56.110 0.567 RESID 87 (F): CB 36.740 36.740 39.203 -2.463 RESID 87 (F): H 7.783 7.783 8.064 -0.281 RESID 88 (W): N 118.843 118.843 124.749 -5.906 RESID 88 (W): CA 55.279 55.279 56.577 -1.298 RESID 88 (W): CB 27.215 27.215 28.346 -1.131 RESID 88 (W): H 7.658 7.658 8.505 -0.847 RESID 89 (A): N 123.538 123.538 122.518 1.020 RESID 89 (A): HA 4.220 4.220 4.275 -0.055 RESID 89 (A): C 174.175 174.175 175.575 -1.400 RESID 89 (A): CA 49.442 49.442 51.355 -1.913 RESID 89 (A): CB 16.211 16.211 20.119 -3.908 RESID 89 (A): H 7.504 7.504 7.718 -0.214 RESID 90 (K): N 122.026 122.026 122.948 -0.922 RESID 90 (K): HA 4.456 4.456 4.713 -0.257 RESID 90 (K): C 171.953 171.953 175.616 -3.663 RESID 90 (K): CA 51.189 51.189 53.535 -2.346 RESID 90 (K): CB 29.426 29.426 32.913 -3.486 RESID 90 (K): H 7.772 7.772 8.115 -0.343 RESID 92 (K): N 124.096 124.096 125.173 -1.077 RESID 92 (K): HA 4.348 4.348 4.291 0.057 RESID 92 (K): C 171.437 171.437 175.591 -4.154 RESID 92 (K): CA 51.110 51.110 55.484 -4.375 RESID 92 (K): CB 29.362 29.362 31.625 -2.263 RESID 92 (K): H 8.274 8.274 7.835 0.439 N HA C CA CB H RESID 4 (D): 2.115 0.080 -3.663 -4.267 -2.827 -0.099 RESID 5 (T): 0.853 -0.289 -2.790 -1.228 -3.572 0.443 RESID 6 (G): -3.305 ----- -3.088 -3.672 ----- -0.374 RESID 7 (V): -0.269 -0.267 -1.725 -2.758 -4.164 -0.267 RESID 8 (S): -2.941 -0.540 -2.720 -3.715 -2.794 -0.151 RESID 9 (L): -3.468 -0.293 2.760 -2.385 ----- -0.143 RESID 11 (S): 6.644 -0.103 -1.571 -1.606 -2.518 0.341 RESID 13 (E): -5.460 ----- -1.172 -3.401 -4.997 -0.383 RESID 17 (G): -2.514 ----- -3.888 -3.237 ----- 0.027 RESID 18 (S): -0.386 0.247 -6.156 -3.589 -2.751 0.113 RESID 20 (L): 1.897 ----- -2.237 -2.800 -2.922 -0.100 RESID 21 (I): 2.683 ----- -1.025 0.333 -3.837 0.367 RESID 22 (R): 1.232 -0.014 1.005 -0.824 -4.399 0.086 RESID 24 (A): -2.356 ----- -4.298 -4.594 -3.987 -0.882 RESID 29 (F): 7.697 -0.407 -3.261 -2.179 -2.148 -0.138 RESID 30 (V): -3.864 ----- -2.302 ----- -2.526 -0.070 RESID 32 (V): -1.116 ----- -3.214 -6.020 -2.495 0.072 RESID 33 (G): 2.722 ----- -4.536 -4.453 ----- -0.325 RESID 34 (I): -2.866 ----- -6.068 ----- -1.694 -0.011 RESID 35 (A): 3.186 -0.331 -1.960 -4.011 -2.677 0.156 RESID 36 (G): -0.874 ----- -2.783 -3.529 ----- 0.172 RESID 37 (F): -1.091 ----- -2.743 -2.261 -2.816 -0.401 RESID 38 (A): -0.737 -0.135 -2.768 -2.827 -2.689 0.239 RESID 39 (A): -2.348 0.137 ----- -3.371 -3.416 -0.692 RESID 40 (I): 1.041 ----- -2.921 -3.160 -1.429 -0.752 RESID 41 (V): 0.897 -0.079 -3.317 -3.286 -2.083 -0.526 RESID 42 (A): -1.105 -0.019 -1.966 -2.955 -2.675 0.309 RESID 43 (Y): -0.385 0.279 ----- -2.614 ----- -0.700 RESID 44 (G): 0.206 ----- -3.414 -2.817 ----- -0.337 RESID 45 (L): -1.550 -0.002 -2.761 -3.545 -2.741 0.121 RESID 46 (Y): 1.506 ----- ----- -3.049 -3.267 -0.261 RESID 47 (K): 2.507 ----- -2.026 -4.967 -3.578 -0.305 RESID 48 (L): 0.653 ----- -1.362 -2.669 -3.121 -0.150 RESID 49 (K): -0.888 -0.207 0.219 -1.333 -3.461 0.179 RESID 50 (S): -5.358 -0.257 -2.489 -1.161 -2.817 -0.737 RESID 51 (R): -3.581 -0.189 -0.629 -3.010 -3.029 -1.093 RESID 52 (G): -2.723 ----- -3.503 -2.182 ----- 0.062 RESID 53 (N): 0.410 0.038 -2.481 -3.727 -2.683 -0.459 RESID 54 (T): 2.491 0.070 -1.758 -3.093 -2.385 -0.015 RESID 55 (K): -0.390 -0.219 -3.098 -2.566 -3.334 0.115 RESID 56 (M): 0.617 ----- -2.906 -2.603 -3.299 0.188 RESID 57 (S): -0.719 -0.066 ----- -2.650 -3.512 -0.290 RESID 58 (I): -0.705 ----- 1.485 -0.179 -0.948 0.093 RESID 60 (L): -6.582 ----- 0.470 0.791 -3.522 -0.567 RESID 64 (R): 5.138 0.407 ----- -5.798 1.362 -0.427 RESID 65 (V): -2.143 0.251 -2.476 -4.320 -2.236 -0.385 RESID 66 (A): 2.317 0.334 -1.785 -4.649 -2.018 -0.254 RESID 68 (Q): -1.344 0.055 ----- -3.733 1.381 0.495 RESID 69 (G): -1.047 ----- -3.321 -3.677 ----- -0.197 RESID 70 (F): -1.552 -0.370 -3.674 -4.135 -2.812 -0.332 RESID 71 (V): 1.452 0.139 -4.035 -3.864 -1.535 -0.380 RESID 72 (V): 1.242 0.420 -2.607 -4.793 -1.684 -0.392 RESID 73 (G): 1.807 ----- -1.804 -2.873 ----- 0.161 RESID 74 (A): -2.899 ----- -2.568 0.283 -3.132 0.238 RESID 75 (M): -0.371 0.365 ----- -4.081 -6.930 -0.505 RESID 76 (T): -0.643 ----- -3.135 -4.541 -2.062 -0.516 RESID 77 (V): -0.384 0.156 -1.768 -4.751 -2.044 -0.048 RESID 78 (G): 3.165 ----- -3.839 -3.226 ----- 0.283 RESID 80 (G): 1.126 ----- -4.424 -3.043 ----- 0.081 RESID 81 (Y): 2.191 0.045 -1.941 -1.972 -3.245 0.302 RESID 82 (S): 0.791 -0.560 ----- 0.919 -3.482 0.674 RESID 83 (M): 1.383 ----- -0.352 -1.635 -6.945 0.563 RESID 84 (Y): -0.743 ----- ----- -0.526 -1.089 -0.337 RESID 85 (R): -3.257 ----- 0.004 -2.023 -0.958 -0.337 RESID 86 (E): -2.857 -0.533 -0.420 -1.143 -5.430 -0.511 RESID 87 (F): -2.731 -0.351 -1.575 0.567 -2.463 -0.281 RESID 88 (W): -5.906 ----- ----- -1.298 -1.131 -0.847 RESID 89 (A): 1.020 -0.055 -1.400 -1.913 -3.908 -0.214 RESID 90 (K): -0.922 -0.257 -3.663 -2.346 -3.486 -0.343 RESID 92 (K): -1.077 0.057 -4.154 -4.375 -2.263 0.439 DATA CS_STAT_INFO N RMS: 2.689 ppm Count: 71 Average Difference: 0.394 +/- 2.679 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 53 Average Difference: -0.003 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 2.851 ppm Count: 61 Average Difference: 2.353 +/- 1.623 ppm DATA CS_STAT_INFO CA RMS: 3.182 ppm Count: 69 Average Difference: 2.802 +/- 1.519 ppm DATA CS_STAT_INFO CB RMS: 3.136 ppm Count: 59 Average Difference: 2.802 +/- 1.420 ppm DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 71 Average Difference: 0.147 +/- 0.369 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.537 113.537 117.812 -4.275 RESID 3 (T): C 171.570 171.570 175.208 -3.638 RESID 3 (T): CA 59.163 59.163 62.670 -3.507 RESID 3 (T): CB 66.955 66.955 69.158 -2.203 RESID 3 (T): H 7.939 7.939 7.947 -0.008 RESID 4 (D): N 123.654 123.654 120.260 3.394 RESID 4 (D): HA 4.638 4.638 4.712 -0.074 RESID 4 (D): C 173.571 173.571 176.439 -2.868 RESID 4 (D): CA 51.553 51.553 54.848 -3.295 RESID 4 (D): CB 38.343 38.343 41.134 -2.791 RESID 4 (D): H 8.398 8.398 7.982 0.416 RESID 5 (T): N 113.744 113.744 113.683 0.061 RESID 5 (T): HA 4.287 4.287 4.128 0.159 RESID 5 (T): C 172.510 172.510 174.141 -1.631 RESID 5 (T): CA 58.981 58.981 62.024 -3.043 RESID 5 (T): CB 66.609 66.609 68.712 -2.103 RESID 5 (T): H 7.989 7.989 7.861 0.128 RESID 6 (G): N 111.570 111.570 109.455 2.115 RESID 6 (G): C 171.199 171.199 172.770 -1.571 RESID 6 (G): CA 42.276 42.276 45.404 -3.128 RESID 6 (G): H 8.257 8.257 8.041 0.216 RESID 7 (V): N 119.651 119.651 121.909 -2.258 RESID 7 (V): HA 3.950 3.950 4.448 -0.498 RESID 7 (V): C 172.797 172.797 175.680 -2.883 RESID 7 (V): CA 59.257 59.257 61.139 -1.883 RESID 7 (V): CB 30.196 30.196 31.442 -1.246 RESID 7 (V): H 7.812 7.812 8.387 -0.575 RESID 8 (S): N 120.560 120.560 122.216 -1.656 RESID 8 (S): HA 4.151 4.151 4.331 -0.180 RESID 8 (S): C 171.074 171.074 175.467 -4.393 RESID 8 (S): CA 55.087 55.087 59.251 -4.164 RESID 8 (S): CB 60.773 60.773 63.553 -2.780 RESID 8 (S): H 8.267 8.267 8.517 -0.250 RESID 9 (L): N 125.203 125.203 122.934 2.269 RESID 9 (L): HA 4.497 4.497 4.449 0.048 RESID 9 (L): C 178.103 178.103 175.574 2.529 RESID 9 (L): CA 51.037 51.037 53.699 -2.662 RESID 9 (L): H 8.369 8.369 8.149 0.220 RESID 11 (S): N 116.191 116.191 117.099 -0.908 RESID 11 (S): HA 4.368 4.368 4.450 -0.082 RESID 11 (S): C 171.547 171.547 173.146 -1.599 RESID 11 (S): CA 56.798 56.798 58.064 -1.266 RESID 11 (S): CB 61.173 61.173 65.275 -4.101 RESID 11 (S): H 8.137 8.137 7.764 0.373 RESID 13 (E): N 119.076 119.076 122.581 -3.505 RESID 13 (E): C 175.685 175.685 176.204 -0.519 RESID 13 (E): CA 54.767 54.767 56.185 -1.419 RESID 13 (E): CB 24.848 24.848 30.707 -5.859 RESID 13 (E): H 8.175 8.175 8.396 -0.221 RESID 17 (G): N 107.976 107.976 109.961 -1.985 RESID 17 (G): C 172.237 172.237 176.027 -3.790 RESID 17 (G): CA 44.087 44.087 47.225 -3.138 RESID 17 (G): H 8.465 8.465 8.739 -0.274 RESID 18 (S): N 116.743 116.743 116.882 -0.139 RESID 18 (S): HA 4.196 4.196 4.006 0.190 RESID 18 (S): C 170.614 170.614 176.792 -6.178 RESID 18 (S): CA 58.101 58.101 61.304 -3.203 RESID 18 (S): CB 60.283 60.283 63.084 -2.801 RESID 18 (S): H 8.171 8.171 8.168 0.003 RESID 20 (L): N 120.650 120.650 118.533 2.117 RESID 20 (L): C 175.660 175.660 178.161 -2.501 RESID 20 (L): CA 54.767 54.767 57.945 -3.178 RESID 20 (L): CB 39.241 39.241 42.190 -2.949 RESID 20 (L): H 7.875 7.875 7.954 -0.079 RESID 21 (I): N 118.719 118.719 114.665 4.054 RESID 21 (I): C 174.739 174.739 176.972 -2.233 RESID 21 (I): CA 61.345 61.345 61.565 -0.220 RESID 21 (I): CB 34.751 34.751 37.270 -2.519 RESID 21 (I): H 7.918 7.918 7.488 0.430 RESID 22 (R): N 119.064 119.064 119.360 -0.296 RESID 22 (R): HA 3.952 3.952 4.058 -0.106 RESID 22 (R): C 176.041 176.041 178.447 -2.406 RESID 22 (R): CA 56.525 56.525 58.672 -2.147 RESID 22 (R): CB 26.136 26.136 30.203 -4.067 RESID 22 (R): H 7.718 7.718 7.655 0.063 RESID 24 (A): N 124.725 124.725 120.618 4.107 RESID 24 (A): C 173.303 173.303 175.572 -2.269 RESID 24 (A): CA 47.884 47.884 51.308 -3.424 RESID 24 (A): CB 15.313 15.313 20.866 -5.553 RESID 24 (A): H 7.485 7.485 8.120 -0.635 RESID 29 (F): N 122.535 122.535 117.222 5.313 RESID 29 (F): HA 4.316 4.316 4.552 -0.236 RESID 29 (F): C 173.309 173.309 176.787 -3.478 RESID 29 (F): CA 56.646 56.646 59.538 -2.892 RESID 29 (F): CB 35.970 35.970 39.602 -3.632 RESID 29 (F): H 8.155 8.155 8.191 -0.036 RESID 30 (V): N 118.906 118.906 121.594 -2.688 RESID 30 (V): C 172.935 172.935 175.179 -2.244 RESID 30 (V): CB 26.970 26.970 29.285 -2.315 RESID 30 (V): H 7.676 7.676 8.389 -0.713 RESID 32 (V): N 118.717 118.717 119.632 -0.915 RESID 32 (V): C 174.458 174.458 177.611 -3.153 RESID 32 (V): CA 60.527 60.527 65.974 -5.447 RESID 32 (V): CB 29.298 29.298 31.028 -1.730 RESID 32 (V): H 7.651 7.651 7.334 0.317 RESID 33 (G): N 110.345 110.345 107.760 2.585 RESID 33 (G): C 172.161 172.161 176.788 -4.627 RESID 33 (G): CA 42.882 42.882 46.964 -4.082 RESID 33 (G): H 8.280 8.280 8.091 0.189 RESID 34 (I): N 120.401 120.401 122.702 -2.301 RESID 34 (I): C 172.023 172.023 178.053 -6.030 RESID 34 (I): CB 35.007 35.007 36.807 -1.800 RESID 34 (I): H 8.186 8.186 8.035 0.151 RESID 35 (A): N 124.525 124.525 121.330 3.195 RESID 35 (A): HA 3.791 3.791 4.092 -0.301 RESID 35 (A): C 177.792 177.792 179.688 -1.896 RESID 35 (A): CA 51.553 51.553 55.510 -3.957 RESID 35 (A): CB 15.441 15.441 18.026 -2.585 RESID 35 (A): H 8.303 8.303 8.026 0.277 RESID 36 (G): N 107.031 107.031 107.671 -0.640 RESID 36 (G): C 173.045 173.045 176.074 -3.029 RESID 36 (G): CA 43.657 43.657 47.162 -3.505 RESID 36 (G): H 8.216 8.216 7.924 0.292 RESID 37 (F): N 122.323 122.323 122.949 -0.626 RESID 37 (F): C 174.383 174.383 177.176 -2.793 RESID 37 (F): CA 58.192 58.192 61.288 -3.096 RESID 37 (F): CB 36.162 36.162 39.069 -2.907 RESID 37 (F): H 8.136 8.136 8.211 -0.075 RESID 38 (A): N 121.349 121.349 122.123 -0.774 RESID 38 (A): HA 3.855 3.855 3.930 -0.075 RESID 38 (A): C 176.706 176.706 179.428 -2.722 RESID 38 (A): CA 52.614 52.614 55.401 -2.788 RESID 38 (A): CB 15.249 15.249 17.878 -2.629 RESID 38 (A): H 8.548 8.548 8.231 0.317 RESID 39 (A): N 119.651 119.651 121.660 -2.009 RESID 39 (A): HA 4.123 4.123 4.028 0.095 RESID 39 (A): CA 51.826 51.826 55.054 -3.228 RESID 39 (A): CB 14.864 14.864 18.277 -3.413 RESID 39 (A): H 7.817 7.817 8.344 -0.527 RESID 40 (I): N 120.010 120.010 119.525 0.485 RESID 40 (I): C 175.282 175.282 178.167 -2.885 RESID 40 (I): CA 61.558 61.558 65.593 -4.035 RESID 40 (I): CB 35.264 35.264 37.673 -2.409 RESID 40 (I): H 7.678 7.678 8.271 -0.593 RESID 41 (V): N 121.134 121.134 119.219 1.915 RESID 41 (V): HA 3.469 3.469 3.412 0.057 RESID 41 (V): C 174.825 174.825 177.877 -3.052 RESID 41 (V): CA 63.741 63.741 66.751 -3.010 RESID 41 (V): CB 29.490 29.490 31.430 -1.940 RESID 41 (V): H 7.930 7.930 8.200 -0.270 RESID 42 (A): N 121.239 121.239 122.636 -1.397 RESID 42 (A): HA 3.949 3.949 4.038 -0.089 RESID 42 (A): C 177.342 177.342 179.390 -2.048 RESID 42 (A): CA 52.371 52.371 55.348 -2.977 RESID 42 (A): CB 15.185 15.185 17.846 -2.661 RESID 42 (A): H 8.255 8.255 7.902 0.353 RESID 43 (Y): N 119.612 119.612 119.167 0.445 RESID 43 (Y): HA 4.303 4.303 3.933 0.370 RESID 43 (Y): CA 58.253 58.253 61.919 -3.666 RESID 43 (Y): H 8.054 8.054 8.790 -0.736 RESID 44 (G): N 107.490 107.490 106.524 0.966 RESID 44 (G): C 172.495 172.495 175.920 -3.425 RESID 44 (G): CA 44.669 44.669 47.062 -2.393 RESID 44 (G): H 8.580 8.580 8.721 -0.141 RESID 45 (L): N 121.710 121.710 123.304 -1.594 RESID 45 (L): HA 3.995 3.995 3.912 0.083 RESID 45 (L): C 176.065 176.065 178.896 -2.831 RESID 45 (L): CA 54.948 54.948 58.213 -3.265 RESID 45 (L): CB 39.306 39.306 42.108 -2.802 RESID 45 (L): H 8.597 8.597 8.143 0.454 RESID 46 (Y): N 120.296 120.296 117.367 2.929 RESID 46 (Y): CA 57.910 57.910 61.043 -3.133 RESID 46 (Y): CB 35.136 35.136 38.132 -2.996 RESID 46 (Y): H 8.083 8.083 8.173 -0.090 RESID 47 (K): N 120.538 120.538 117.931 2.607 RESID 47 (K): C 176.556 176.556 178.704 -2.148 RESID 47 (K): CA 54.554 54.554 58.915 -4.361 RESID 47 (K): CB 29.362 29.362 32.784 -3.422 RESID 47 (K): H 8.118 8.118 7.848 0.270 RESID 48 (L): N 120.392 120.392 118.421 1.971 RESID 48 (L): C 176.151 176.151 177.667 -1.516 RESID 48 (L): CA 55.279 55.279 57.274 -1.995 RESID 48 (L): CB 39.241 39.241 41.893 -2.652 RESID 48 (L): H 8.090 8.090 8.155 -0.065 RESID 49 (K): N 118.795 118.795 119.226 -0.431 RESID 49 (K): HA 3.995 3.995 4.285 -0.290 RESID 49 (K): C 175.464 175.464 175.444 0.020 RESID 49 (K): CA 55.434 55.434 55.440 -0.006 RESID 49 (K): CB 29.490 29.490 32.998 -3.508 RESID 49 (K): H 8.016 8.016 7.528 0.488 RESID 50 (S): N 114.169 114.169 118.547 -4.378 RESID 50 (S): HA 4.262 4.262 4.333 -0.071 RESID 50 (S): C 172.273 172.273 174.612 -2.339 RESID 50 (S): CA 56.555 56.555 59.054 -2.499 RESID 50 (S): CB 60.540 60.540 63.939 -3.399 RESID 50 (S): H 7.709 7.709 8.379 -0.670 RESID 51 (R): N 121.428 121.428 127.190 -5.762 RESID 51 (R): HA 4.270 4.270 4.458 -0.188 RESID 51 (R): C 174.261 174.261 174.885 -0.624 RESID 51 (R): CA 53.493 53.493 56.995 -3.502 RESID 51 (R): CB 27.566 27.566 31.104 -3.538 RESID 51 (R): H 7.574 7.574 8.495 -0.921 RESID 52 (G): N 108.289 108.289 112.283 -3.994 RESID 52 (G): C 171.069 171.069 172.755 -1.686 RESID 52 (G): CA 42.594 42.594 44.343 -1.749 RESID 52 (G): H 8.082 8.082 8.319 -0.237 RESID 53 (N): N 118.991 118.991 116.954 2.037 RESID 53 (N): HA 4.738 4.738 4.864 -0.126 RESID 53 (N): C 172.785 172.785 175.552 -2.767 RESID 53 (N): CA 50.401 50.401 53.160 -2.759 RESID 53 (N): CB 36.162 36.162 39.484 -3.322 RESID 53 (N): H 8.219 8.219 8.411 -0.192 RESID 54 (T): N 115.734 115.734 117.948 -2.214 RESID 54 (T): HA 4.196 4.196 4.114 0.082 RESID 54 (T): C 171.744 171.744 173.196 -1.452 RESID 54 (T): CA 59.678 59.678 63.882 -4.204 RESID 54 (T): CB 66.891 66.891 69.302 -2.411 RESID 54 (T): H 8.059 8.059 7.873 0.186 RESID 55 (K): N 123.495 123.495 124.214 -0.719 RESID 55 (K): HA 4.220 4.220 4.115 0.105 RESID 55 (K): C 173.959 173.959 174.923 -0.964 RESID 55 (K): CA 54.253 54.253 57.170 -2.917 RESID 55 (K): CB 29.875 29.875 32.796 -2.921 RESID 55 (K): H 8.303 8.303 8.534 -0.231 RESID 56 (M): N 121.473 121.473 120.514 0.959 RESID 56 (M): C 173.045 173.045 174.906 -1.861 RESID 56 (M): CA 53.129 53.129 54.883 -1.754 RESID 56 (M): CB 30.153 30.153 33.047 -2.894 RESID 56 (M): H 8.209 8.209 8.256 -0.047 RESID 57 (S): N 116.897 116.897 115.259 1.638 RESID 57 (S): HA 4.413 4.413 4.195 0.218 RESID 57 (S): CA 55.464 55.464 59.389 -3.925 RESID 57 (S): CB 60.698 60.698 63.650 -2.952 RESID 57 (S): H 7.974 7.974 8.326 -0.352 RESID 58 (I): N 122.373 122.373 124.528 -2.155 RESID 58 (I): C 176.409 176.409 175.756 0.653 RESID 58 (I): CA 61.181 61.181 61.677 -0.496 RESID 58 (I): CB 35.970 35.970 38.715 -2.745 RESID 58 (I): H 8.055 8.055 8.356 -0.301 RESID 60 (L): N 121.281 121.281 120.218 1.063 RESID 60 (L): C 176.151 176.151 175.023 1.128 RESID 60 (L): CA 55.646 55.646 55.373 0.273 RESID 60 (L): CB 39.370 39.370 43.276 -3.906 RESID 60 (L): H 8.104 8.104 7.889 0.215 RESID 64 (R): N 121.168 121.168 123.840 -2.672 RESID 64 (R): HA 4.241 4.241 4.140 0.101 RESID 64 (R): CA 53.227 53.227 59.873 -6.646 RESID 64 (R): CB 29.555 29.555 29.932 -0.377 RESID 64 (R): H 8.194 8.194 8.651 -0.457 RESID 65 (V): N 119.295 119.295 120.002 -0.707 RESID 65 (V): HA 3.877 3.877 3.692 0.185 RESID 65 (V): C 174.347 174.347 178.070 -3.723 RESID 65 (V): CA 62.015 62.015 65.699 -3.684 RESID 65 (V): CB 29.362 29.362 30.837 -1.475 RESID 65 (V): H 7.979 7.979 8.029 -0.050 RESID 66 (A): N 124.247 124.247 121.963 2.284 RESID 66 (A): HA 4.220 4.220 4.059 0.161 RESID 66 (A): C 177.256 177.256 179.616 -2.360 RESID 66 (A): CA 50.825 50.825 55.293 -4.468 RESID 66 (A): CB 15.762 15.762 18.041 -2.279 RESID 66 (A): H 8.008 8.008 8.211 -0.203 RESID 68 (Q): N 117.231 117.231 118.730 -1.499 RESID 68 (Q): HA 4.123 4.123 4.059 0.064 RESID 68 (Q): CA 54.888 54.888 58.973 -4.085 RESID 68 (Q): CB 29.811 29.811 28.640 1.171 RESID 68 (Q): H 8.135 8.135 8.435 -0.300 RESID 69 (G): N 107.387 107.387 108.172 -0.785 RESID 69 (G): C 172.710 172.710 175.894 -3.184 RESID 69 (G): CA 43.454 43.454 46.954 -3.500 RESID 69 (G): H 8.173 8.173 8.236 -0.063 RESID 70 (F): N 121.437 121.437 123.351 -1.914 RESID 70 (F): HA 3.834 3.834 4.236 -0.402 RESID 70 (F): C 173.909 173.909 177.599 -3.690 RESID 70 (F): CA 57.222 57.222 61.054 -3.832 RESID 70 (F): CB 36.483 36.483 39.281 -2.798 RESID 70 (F): H 7.987 7.987 8.349 -0.362 RESID 71 (V): N 120.458 120.458 118.718 1.740 RESID 71 (V): HA 3.748 3.748 3.757 -0.009 RESID 71 (V): C 173.909 173.909 178.241 -4.332 RESID 71 (V): CA 62.225 62.225 66.472 -4.247 RESID 71 (V): CB 29.298 29.298 31.061 -1.763 RESID 71 (V): H 7.871 7.871 8.340 -0.469 RESID 72 (V): N 121.160 121.160 120.361 0.799 RESID 72 (V): HA 3.941 3.941 3.606 0.335 RESID 72 (V): C 175.295 175.295 178.076 -2.781 RESID 72 (V): CA 62.507 62.507 67.048 -4.541 RESID 72 (V): CB 29.490 29.490 31.008 -1.518 RESID 72 (V): H 8.081 8.081 8.086 -0.005 RESID 73 (G): N 108.146 108.146 107.305 0.841 RESID 73 (G): C 173.512 173.512 175.607 -2.095 RESID 73 (G): CA 44.374 44.374 47.443 -3.069 RESID 73 (G): H 8.283 8.283 8.466 -0.183 RESID 74 (A): N 121.955 121.955 124.528 -2.573 RESID 74 (A): C 176.781 176.781 179.672 -2.891 RESID 74 (A): CA 55.282 55.282 55.136 0.146 RESID 74 (A): CB 14.919 14.919 18.342 -3.423 RESID 74 (A): H 8.117 8.117 8.243 -0.126 RESID 75 (M): N 117.534 117.534 117.816 -0.282 RESID 75 (M): HA 4.270 4.270 4.203 0.067 RESID 75 (M): CA 54.979 54.979 59.145 -4.167 RESID 75 (M): CB 25.641 25.641 32.659 -7.018 RESID 75 (M): H 8.167 8.167 8.710 -0.543 RESID 76 (T): N 115.495 115.495 117.570 -2.075 RESID 76 (T): C 173.959 173.959 176.332 -2.373 RESID 76 (T): CA 62.073 62.073 68.309 -6.236 RESID 76 (T): CB 66.155 66.155 68.721 -2.566 RESID 76 (T): H 7.870 7.870 8.365 -0.495 RESID 77 (V): N 120.223 120.223 119.184 1.039 RESID 77 (V): HA 3.752 3.752 3.714 0.038 RESID 77 (V): C 175.956 175.956 177.794 -1.838 RESID 77 (V): CA 61.921 61.921 66.639 -4.718 RESID 77 (V): CB 29.234 29.234 31.255 -2.021 RESID 77 (V): H 8.030 8.030 8.152 -0.122 RESID 78 (G): N 110.572 110.572 107.735 2.837 RESID 78 (G): C 172.247 172.247 176.232 -3.985 RESID 78 (G): CA 44.117 44.117 47.386 -3.269 RESID 78 (G): H 8.236 8.236 8.285 -0.049 RESID 80 (G): N 108.176 108.176 107.161 1.015 RESID 80 (G): C 172.088 172.088 175.332 -3.244 RESID 80 (G): CA 44.152 44.152 47.377 -3.225 RESID 80 (G): H 8.333 8.333 8.498 -0.165 RESID 81 (Y): N 121.820 121.820 119.489 2.331 RESID 81 (Y): HA 4.368 4.368 4.419 -0.051 RESID 81 (Y): C 174.645 174.645 175.352 -0.707 RESID 81 (Y): CA 57.920 57.920 59.510 -1.590 RESID 81 (Y): CB 35.521 35.521 39.647 -4.126 RESID 81 (Y): H 8.430 8.430 7.910 0.520 RESID 82 (S): N 115.592 115.592 114.858 0.734 RESID 82 (S): HA 4.048 4.048 4.250 -0.202 RESID 82 (S): CA 58.647 58.647 59.635 -0.988 RESID 82 (S): CB 59.258 59.258 62.329 -3.071 RESID 82 (S): H 8.238 8.238 7.856 0.382 RESID 83 (M): N 120.864 120.864 122.213 -1.349 RESID 83 (M): C 174.629 174.629 175.229 -0.600 RESID 83 (M): CA 53.069 53.069 56.139 -3.070 RESID 83 (M): CB 29.747 29.747 33.104 -3.357 RESID 83 (M): H 8.165 8.165 8.504 -0.339 RESID 84 (Y): N 120.529 120.529 121.592 -1.063 RESID 84 (Y): CA 57.837 57.837 61.330 -3.493 RESID 84 (Y): CB 35.777 35.777 38.555 -2.778 RESID 84 (Y): H 8.073 8.073 8.753 -0.680 RESID 85 (R): N 118.716 118.716 120.723 -2.007 RESID 85 (R): C 175.108 175.108 175.078 0.030 RESID 85 (R): CA 55.130 55.130 56.221 -1.091 RESID 85 (R): CB 27.373 27.373 29.217 -1.844 RESID 85 (R): H 8.040 8.040 8.369 -0.329 RESID 86 (E): N 117.656 117.656 122.209 -4.553 RESID 86 (E): HA 3.909 3.909 4.275 -0.366 RESID 86 (E): C 174.727 174.727 174.904 -0.177 RESID 86 (E): CA 54.585 54.585 56.162 -1.577 RESID 86 (E): CB 26.283 26.283 32.010 -5.727 RESID 86 (E): H 7.879 7.879 7.933 -0.054 RESID 87 (F): N 116.747 116.747 125.249 -8.502 RESID 87 (F): HA 4.391 4.391 4.598 -0.207 RESID 87 (F): C 173.328 173.328 174.955 -1.627 RESID 87 (F): CA 56.677 56.677 57.892 -1.215 RESID 87 (F): CB 36.740 36.740 39.157 -2.417 RESID 87 (F): H 7.783 7.783 8.648 -0.865 RESID 88 (W): N 118.843 118.843 127.361 -8.518 RESID 88 (W): CA 55.279 55.279 57.418 -2.139 RESID 88 (W): CB 27.215 27.215 30.509 -3.294 RESID 88 (W): H 7.658 7.658 8.274 -0.616 RESID 89 (A): N 123.538 123.538 126.312 -2.774 RESID 89 (A): HA 4.220 4.220 4.581 -0.361 RESID 89 (A): C 174.175 174.175 175.856 -1.681 RESID 89 (A): CA 49.442 49.442 52.049 -2.607 RESID 89 (A): CB 16.211 16.211 20.839 -4.628 RESID 89 (A): H 7.504 7.504 8.010 -0.506 RESID 90 (K): N 122.026 122.026 121.827 0.199 RESID 90 (K): HA 4.456 4.456 4.780 -0.324 RESID 90 (K): C 171.953 171.953 174.140 -2.187 RESID 90 (K): CA 51.189 51.189 53.832 -2.643 RESID 90 (K): CB 29.426 29.426 32.989 -3.563 RESID 90 (K): H 7.772 7.772 8.286 -0.514 RESID 92 (K): N 124.096 124.096 122.257 1.839 RESID 92 (K): HA 4.348 4.348 4.521 -0.173 RESID 92 (K): C 171.437 171.437 173.893 -2.456 RESID 92 (K): CA 51.110 51.110 55.274 -4.164 RESID 92 (K): CB 29.362 29.362 34.186 -4.824 RESID 92 (K): H 8.274 8.274 7.869 0.405 N HA C CA CB H RESID 4 (D): 3.394 -0.074 -2.868 -3.295 -2.791 0.416 RESID 5 (T): 0.061 0.159 -1.631 -3.043 -2.103 0.128 RESID 6 (G): 2.115 ----- -1.571 -3.128 ----- 0.216 RESID 7 (V): -2.258 -0.498 -2.883 -1.883 -1.246 -0.575 RESID 8 (S): -1.656 -0.180 -4.393 -4.164 -2.780 -0.250 RESID 9 (L): 2.269 0.048 2.529 -2.662 ----- 0.220 RESID 11 (S): -0.908 -0.082 -1.599 -1.266 -4.101 0.373 RESID 13 (E): -3.505 ----- -0.519 -1.419 -5.859 -0.221 RESID 17 (G): -1.985 ----- -3.790 -3.138 ----- -0.274 RESID 18 (S): -0.139 0.190 -6.178 -3.203 -2.801 0.003 RESID 20 (L): 2.117 ----- -2.501 -3.178 -2.949 -0.079 RESID 21 (I): 4.054 ----- -2.233 -0.220 -2.519 0.430 RESID 22 (R): -0.296 -0.106 -2.406 -2.147 -4.067 0.063 RESID 24 (A): 4.107 ----- -2.269 -3.424 -5.553 -0.635 RESID 29 (F): 5.313 -0.236 -3.478 -2.892 -3.632 -0.036 RESID 30 (V): -2.688 ----- -2.244 ----- -2.315 -0.713 RESID 32 (V): -0.915 ----- -3.153 -5.447 -1.730 0.317 RESID 33 (G): 2.585 ----- -4.627 -4.082 ----- 0.189 RESID 34 (I): -2.301 ----- -6.030 ----- -1.800 0.151 RESID 35 (A): 3.195 -0.301 -1.896 -3.957 -2.585 0.277 RESID 36 (G): -0.640 ----- -3.029 -3.505 ----- 0.292 RESID 37 (F): -0.626 ----- -2.793 -3.096 -2.907 -0.075 RESID 38 (A): -0.774 -0.075 -2.722 -2.788 -2.629 0.317 RESID 39 (A): -2.009 0.095 ----- -3.228 -3.413 -0.527 RESID 40 (I): 0.485 ----- -2.885 -4.035 -2.409 -0.593 RESID 41 (V): 1.915 0.057 -3.052 -3.010 -1.940 -0.270 RESID 42 (A): -1.397 -0.089 -2.048 -2.977 -2.661 0.353 RESID 43 (Y): 0.445 0.370 ----- -3.666 ----- -0.736 RESID 44 (G): 0.966 ----- -3.425 -2.393 ----- -0.141 RESID 45 (L): -1.594 0.083 -2.831 -3.265 -2.802 0.454 RESID 46 (Y): 2.929 ----- ----- -3.133 -2.996 -0.090 RESID 47 (K): 2.607 ----- -2.148 -4.361 -3.422 0.270 RESID 48 (L): 1.971 ----- -1.516 -1.995 -2.652 -0.065 RESID 49 (K): -0.431 -0.290 0.020 -0.006 -3.508 0.488 RESID 50 (S): -4.378 -0.071 -2.339 -2.499 -3.399 -0.670 RESID 51 (R): -5.762 -0.188 -0.624 -3.502 -3.538 -0.921 RESID 52 (G): -3.994 ----- -1.686 -1.749 ----- -0.237 RESID 53 (N): 2.037 -0.126 -2.767 -2.759 -3.322 -0.192 RESID 54 (T): -2.214 0.082 -1.452 -4.204 -2.411 0.186 RESID 55 (K): -0.719 0.105 -0.964 -2.917 -2.921 -0.231 RESID 56 (M): 0.959 ----- -1.861 -1.754 -2.894 -0.047 RESID 57 (S): 1.638 0.218 ----- -3.925 -2.952 -0.352 RESID 58 (I): -2.155 ----- 0.653 -0.496 -2.745 -0.301 RESID 60 (L): 1.063 ----- 1.128 0.273 -3.906 0.215 RESID 64 (R): -2.672 0.101 ----- -6.646 -0.377 -0.457 RESID 65 (V): -0.707 0.185 -3.723 -3.684 -1.475 -0.050 RESID 66 (A): 2.284 0.161 -2.360 -4.468 -2.279 -0.203 RESID 68 (Q): -1.499 0.064 ----- -4.085 1.171 -0.300 RESID 69 (G): -0.785 ----- -3.184 -3.500 ----- -0.063 RESID 70 (F): -1.914 -0.402 -3.690 -3.832 -2.798 -0.362 RESID 71 (V): 1.740 -0.009 -4.332 -4.247 -1.763 -0.469 RESID 72 (V): 0.799 0.335 -2.781 -4.541 -1.518 -0.005 RESID 73 (G): 0.841 ----- -2.095 -3.069 ----- -0.183 RESID 74 (A): -2.573 ----- -2.891 0.146 -3.423 -0.126 RESID 75 (M): -0.282 0.067 ----- -4.167 -7.018 -0.543 RESID 76 (T): -2.075 ----- -2.373 -6.236 -2.566 -0.495 RESID 77 (V): 1.039 0.038 -1.838 -4.718 -2.021 -0.122 RESID 78 (G): 2.837 ----- -3.985 -3.269 ----- -0.049 RESID 80 (G): 1.015 ----- -3.244 -3.225 ----- -0.165 RESID 81 (Y): 2.331 -0.051 -0.707 -1.590 -4.126 0.520 RESID 82 (S): 0.734 -0.202 ----- -0.988 -3.071 0.382 RESID 83 (M): -1.349 ----- -0.600 -3.070 -3.357 -0.339 RESID 84 (Y): -1.063 ----- ----- -3.493 -2.778 -0.680 RESID 85 (R): -2.007 ----- 0.030 -1.091 -1.844 -0.329 RESID 86 (E): -4.553 -0.366 -0.177 -1.577 -5.727 -0.054 RESID 87 (F): -8.502 -0.207 -1.627 -1.215 -2.417 -0.865 RESID 88 (W): -8.518 ----- ----- -2.139 -3.294 -0.616 RESID 89 (A): -2.774 -0.361 -1.681 -2.607 -4.628 -0.506 RESID 90 (K): 0.199 -0.324 -2.187 -2.643 -3.563 -0.514 RESID 92 (K): 1.839 -0.173 -2.456 -4.164 -4.824 0.405 DATA CS_STAT_INFO N RMS: 2.698 ppm Count: 71 Average Difference: 0.380 +/- 2.690 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 53 Average Difference: -0.005 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 2.743 ppm Count: 61 Average Difference: 2.289 +/- 1.525 ppm DATA CS_STAT_INFO CA RMS: 3.268 ppm Count: 69 Average Difference: 2.973 +/- 1.365 ppm DATA CS_STAT_INFO CB RMS: 3.214 ppm Count: 59 Average Difference: 2.952 +/- 1.283 ppm DATA CS_STAT_INFO HN RMS: 0.382 ppm Count: 71 Average Difference: 0.128 +/- 0.363 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.537 113.537 117.322 -3.785 RESID 3 (T): C 171.570 171.570 174.023 -2.453 RESID 3 (T): CA 59.163 59.163 63.980 -4.817 RESID 3 (T): CB 66.955 66.955 68.787 -1.832 RESID 3 (T): H 7.939 7.939 8.599 -0.660 RESID 4 (D): N 123.654 123.654 118.588 5.066 RESID 4 (D): HA 4.638 4.638 4.432 0.206 RESID 4 (D): C 173.571 173.571 175.995 -2.424 RESID 4 (D): CA 51.553 51.553 55.296 -3.743 RESID 4 (D): CB 38.343 38.343 41.369 -3.026 RESID 4 (D): H 8.398 8.398 8.362 0.036 RESID 5 (T): N 113.744 113.744 117.096 -3.352 RESID 5 (T): HA 4.287 4.287 4.391 -0.104 RESID 5 (T): C 172.510 172.510 174.698 -2.188 RESID 5 (T): CA 58.981 58.981 62.540 -3.559 RESID 5 (T): CB 66.609 66.609 69.722 -3.113 RESID 5 (T): H 7.989 7.989 8.351 -0.362 RESID 6 (G): N 111.570 111.570 112.202 -0.632 RESID 6 (G): C 171.199 171.199 175.010 -3.811 RESID 6 (G): CA 42.276 42.276 45.464 -3.188 RESID 6 (G): H 8.257 8.257 7.904 0.353 RESID 7 (V): N 119.651 119.651 119.489 0.162 RESID 7 (V): HA 3.950 3.950 3.636 0.314 RESID 7 (V): C 172.797 172.797 177.259 -4.462 RESID 7 (V): CA 59.257 59.257 64.709 -5.452 RESID 7 (V): CB 30.196 30.196 31.892 -1.696 RESID 7 (V): H 7.812 7.812 8.385 -0.573 RESID 8 (S): N 120.560 120.560 114.591 5.969 RESID 8 (S): HA 4.151 4.151 4.268 -0.117 RESID 8 (S): C 171.074 171.074 174.309 -3.235 RESID 8 (S): CA 55.087 55.087 60.174 -5.087 RESID 8 (S): CB 60.773 60.773 63.293 -2.520 RESID 8 (S): H 8.267 8.267 7.936 0.331 RESID 9 (L): N 125.203 125.203 116.942 8.261 RESID 9 (L): HA 4.497 4.497 4.157 0.340 RESID 9 (L): C 178.103 178.103 174.819 3.284 RESID 9 (L): CA 51.037 51.037 54.601 -3.564 RESID 9 (L): H 8.369 8.369 7.544 0.825 RESID 11 (S): N 116.191 116.191 113.875 2.316 RESID 11 (S): HA 4.368 4.368 4.411 -0.043 RESID 11 (S): C 171.547 171.547 173.134 -1.587 RESID 11 (S): CA 56.798 56.798 59.098 -2.300 RESID 11 (S): CB 61.173 61.173 63.768 -2.595 RESID 11 (S): H 8.137 8.137 7.860 0.277 RESID 13 (E): N 119.076 119.076 125.838 -6.762 RESID 13 (E): C 175.685 175.685 174.892 0.793 RESID 13 (E): CA 54.767 54.767 55.988 -1.221 RESID 13 (E): CB 24.848 24.848 31.100 -6.252 RESID 13 (E): H 8.175 8.175 8.141 0.034 RESID 17 (G): N 107.976 107.976 110.967 -2.991 RESID 17 (G): C 172.237 172.237 175.955 -3.718 RESID 17 (G): CA 44.087 44.087 47.220 -3.133 RESID 17 (G): H 8.465 8.465 8.755 -0.290 RESID 18 (S): N 116.743 116.743 116.064 0.679 RESID 18 (S): HA 4.196 4.196 4.103 0.093 RESID 18 (S): C 170.614 170.614 176.695 -6.081 RESID 18 (S): CA 58.101 58.101 61.425 -3.325 RESID 18 (S): CB 60.283 60.283 62.972 -2.689 RESID 18 (S): H 8.171 8.171 8.245 -0.074 RESID 20 (L): N 120.650 120.650 117.103 3.547 RESID 20 (L): C 175.660 175.660 178.174 -2.514 RESID 20 (L): CA 54.767 54.767 57.543 -2.776 RESID 20 (L): CB 39.241 39.241 42.152 -2.911 RESID 20 (L): H 7.875 7.875 7.802 0.073 RESID 21 (I): N 118.719 118.719 114.831 3.888 RESID 21 (I): C 174.739 174.739 176.679 -1.940 RESID 21 (I): CA 61.345 61.345 62.347 -1.002 RESID 21 (I): CB 34.751 34.751 37.871 -3.120 RESID 21 (I): H 7.918 7.918 7.377 0.541 RESID 22 (R): N 119.064 119.064 118.464 0.600 RESID 22 (R): HA 3.952 3.952 4.047 -0.095 RESID 22 (R): C 176.041 176.041 177.031 -0.990 RESID 22 (R): CA 56.525 56.525 58.464 -1.939 RESID 22 (R): CB 26.136 26.136 30.886 -4.750 RESID 22 (R): H 7.718 7.718 7.669 0.049 RESID 24 (A): N 124.725 124.725 123.411 1.314 RESID 24 (A): C 173.303 173.303 176.480 -3.177 RESID 24 (A): CA 47.884 47.884 52.304 -4.420 RESID 24 (A): CB 15.313 15.313 19.371 -4.058 RESID 24 (A): H 7.485 7.485 8.232 -0.747 RESID 29 (F): N 122.535 122.535 122.130 0.405 RESID 29 (F): HA 4.316 4.316 4.525 -0.209 RESID 29 (F): C 173.309 173.309 177.122 -3.813 RESID 29 (F): CA 56.646 56.646 59.109 -2.463 RESID 29 (F): CB 35.970 35.970 39.546 -3.576 RESID 29 (F): H 8.155 8.155 8.447 -0.292 RESID 30 (V): N 118.906 118.906 121.645 -2.739 RESID 30 (V): C 172.935 172.935 175.312 -2.377 RESID 30 (V): CB 26.970 26.970 29.347 -2.377 RESID 30 (V): H 7.676 7.676 8.417 -0.741 RESID 32 (V): N 118.717 118.717 120.029 -1.312 RESID 32 (V): C 174.458 174.458 177.500 -3.042 RESID 32 (V): CA 60.527 60.527 66.016 -5.489 RESID 32 (V): CB 29.298 29.298 31.013 -1.715 RESID 32 (V): H 7.651 7.651 7.338 0.313 RESID 33 (G): N 110.345 110.345 107.670 2.675 RESID 33 (G): C 172.161 172.161 176.791 -4.630 RESID 33 (G): CA 42.882 42.882 47.141 -4.259 RESID 33 (G): H 8.280 8.280 8.364 -0.084 RESID 34 (I): N 120.401 120.401 122.740 -2.339 RESID 34 (I): C 172.023 172.023 178.047 -6.024 RESID 34 (I): CB 35.007 35.007 37.081 -2.074 RESID 34 (I): H 8.186 8.186 8.146 0.040 RESID 35 (A): N 124.525 124.525 121.414 3.111 RESID 35 (A): HA 3.791 3.791 4.122 -0.331 RESID 35 (A): C 177.792 177.792 179.634 -1.842 RESID 35 (A): CA 51.553 51.553 55.522 -3.969 RESID 35 (A): CB 15.441 15.441 18.039 -2.598 RESID 35 (A): H 8.303 8.303 8.085 0.218 RESID 36 (G): N 107.031 107.031 107.714 -0.683 RESID 36 (G): C 173.045 173.045 176.018 -2.973 RESID 36 (G): CA 43.657 43.657 47.198 -3.541 RESID 36 (G): H 8.216 8.216 7.951 0.265 RESID 37 (F): N 122.323 122.323 123.352 -1.029 RESID 37 (F): C 174.383 174.383 177.287 -2.904 RESID 37 (F): CA 58.192 58.192 60.474 -2.281 RESID 37 (F): CB 36.162 36.162 38.941 -2.779 RESID 37 (F): H 8.136 8.136 8.107 0.029 RESID 38 (A): N 121.349 121.349 122.242 -0.893 RESID 38 (A): HA 3.855 3.855 3.809 0.046 RESID 38 (A): C 176.706 176.706 179.325 -2.619 RESID 38 (A): CA 52.614 52.614 55.278 -2.664 RESID 38 (A): CB 15.249 15.249 17.886 -2.637 RESID 38 (A): H 8.548 8.548 8.197 0.351 RESID 39 (A): N 119.651 119.651 121.910 -2.259 RESID 39 (A): HA 4.123 4.123 3.982 0.141 RESID 39 (A): CA 51.826 51.826 55.128 -3.302 RESID 39 (A): CB 14.864 14.864 18.274 -3.410 RESID 39 (A): H 7.817 7.817 8.402 -0.585 RESID 40 (I): N 120.010 120.010 119.206 0.804 RESID 40 (I): C 175.282 175.282 178.216 -2.934 RESID 40 (I): CA 61.558 61.558 64.838 -3.280 RESID 40 (I): CB 35.264 35.264 36.731 -1.467 RESID 40 (I): H 7.678 7.678 8.416 -0.738 RESID 41 (V): N 121.134 121.134 119.912 1.222 RESID 41 (V): HA 3.469 3.469 3.450 0.019 RESID 41 (V): C 174.825 174.825 178.340 -3.515 RESID 41 (V): CA 63.741 63.741 66.822 -3.080 RESID 41 (V): CB 29.490 29.490 30.803 -1.313 RESID 41 (V): H 7.930 7.930 8.231 -0.301 RESID 42 (A): N 121.239 121.239 122.557 -1.318 RESID 42 (A): HA 3.949 3.949 3.944 0.005 RESID 42 (A): C 177.342 177.342 179.310 -1.968 RESID 42 (A): CA 52.371 52.371 55.242 -2.871 RESID 42 (A): CB 15.185 15.185 17.806 -2.621 RESID 42 (A): H 8.255 8.255 7.849 0.406 RESID 43 (Y): N 119.612 119.612 119.178 0.434 RESID 43 (Y): HA 4.303 4.303 3.891 0.412 RESID 43 (Y): CA 58.253 58.253 61.883 -3.630 RESID 43 (Y): H 8.054 8.054 8.688 -0.634 RESID 44 (G): N 107.490 107.490 106.595 0.895 RESID 44 (G): C 172.495 172.495 175.912 -3.417 RESID 44 (G): CA 44.669 44.669 47.130 -2.461 RESID 44 (G): H 8.580 8.580 8.750 -0.170 RESID 45 (L): N 121.710 121.710 123.296 -1.586 RESID 45 (L): HA 3.995 3.995 3.860 0.135 RESID 45 (L): C 176.065 176.065 178.931 -2.866 RESID 45 (L): CA 54.948 54.948 57.921 -2.973 RESID 45 (L): CB 39.306 39.306 42.163 -2.857 RESID 45 (L): H 8.597 8.597 8.060 0.537 RESID 46 (Y): N 120.296 120.296 117.169 3.127 RESID 46 (Y): CA 57.910 57.910 60.453 -2.543 RESID 46 (Y): CB 35.136 35.136 38.142 -3.006 RESID 46 (Y): H 8.083 8.083 8.165 -0.082 RESID 47 (K): N 120.538 120.538 118.743 1.795 RESID 47 (K): C 176.556 176.556 179.136 -2.580 RESID 47 (K): CA 54.554 54.554 59.345 -4.791 RESID 47 (K): CB 29.362 29.362 32.779 -3.417 RESID 47 (K): H 8.118 8.118 8.198 -0.080 RESID 48 (L): N 120.392 120.392 119.033 1.359 RESID 48 (L): C 176.151 176.151 176.783 -0.632 RESID 48 (L): CA 55.279 55.279 58.071 -2.792 RESID 48 (L): CB 39.241 39.241 42.220 -2.979 RESID 48 (L): H 8.090 8.090 8.179 -0.089 RESID 49 (K): N 118.795 118.795 115.580 3.215 RESID 49 (K): HA 3.995 3.995 4.322 -0.327 RESID 49 (K): C 175.464 175.464 176.095 -0.631 RESID 49 (K): CA 55.434 55.434 55.810 -0.376 RESID 49 (K): CB 29.490 29.490 33.496 -4.006 RESID 49 (K): H 8.016 8.016 7.477 0.539 RESID 50 (S): N 114.169 114.169 115.544 -1.375 RESID 50 (S): HA 4.262 4.262 4.266 -0.004 RESID 50 (S): C 172.273 172.273 176.053 -3.780 RESID 50 (S): CA 56.555 56.555 60.771 -4.216 RESID 50 (S): CB 60.540 60.540 63.446 -2.906 RESID 50 (S): H 7.709 7.709 8.485 -0.776 RESID 51 (R): N 121.428 121.428 118.272 3.156 RESID 51 (R): HA 4.270 4.270 3.965 0.305 RESID 51 (R): C 174.261 174.261 175.852 -1.591 RESID 51 (R): CA 53.493 53.493 57.687 -4.194 RESID 51 (R): CB 27.566 27.566 29.476 -1.910 RESID 51 (R): H 7.574 7.574 8.243 -0.669 RESID 52 (G): N 108.289 108.289 109.145 -0.856 RESID 52 (G): C 171.069 171.069 172.538 -1.469 RESID 52 (G): CA 42.594 42.594 44.989 -2.395 RESID 52 (G): H 8.082 8.082 8.258 -0.176 RESID 53 (N): N 118.991 118.991 118.381 0.610 RESID 53 (N): HA 4.738 4.738 4.634 0.104 RESID 53 (N): C 172.785 172.785 173.527 -0.742 RESID 53 (N): CA 50.401 50.401 53.635 -3.234 RESID 53 (N): CB 36.162 36.162 38.591 -2.429 RESID 53 (N): H 8.219 8.219 8.202 0.017 RESID 54 (T): N 115.734 115.734 117.460 -1.726 RESID 54 (T): HA 4.196 4.196 4.381 -0.185 RESID 54 (T): C 171.744 171.744 172.886 -1.142 RESID 54 (T): CA 59.678 59.678 61.989 -2.311 RESID 54 (T): CB 66.891 66.891 69.841 -2.950 RESID 54 (T): H 8.059 8.059 7.931 0.128 RESID 55 (K): N 123.495 123.495 125.326 -1.831 RESID 55 (K): HA 4.220 4.220 4.667 -0.447 RESID 55 (K): C 173.959 173.959 175.927 -1.968 RESID 55 (K): CA 54.253 54.253 55.961 -1.708 RESID 55 (K): CB 29.875 29.875 31.781 -1.906 RESID 55 (K): H 8.303 8.303 8.493 -0.190 RESID 56 (M): N 121.473 121.473 120.695 0.778 RESID 56 (M): C 173.045 173.045 174.784 -1.739 RESID 56 (M): CA 53.129 53.129 55.438 -2.309 RESID 56 (M): CB 30.153 30.153 35.437 -5.284 RESID 56 (M): H 8.209 8.209 8.135 0.074 RESID 57 (S): N 116.897 116.897 118.532 -1.635 RESID 57 (S): HA 4.413 4.413 4.865 -0.452 RESID 57 (S): CA 55.464 55.464 57.945 -2.481 RESID 57 (S): CB 60.698 60.698 63.104 -2.406 RESID 57 (S): H 7.974 7.974 8.578 -0.604 RESID 58 (I): N 122.373 122.373 125.499 -3.126 RESID 58 (I): C 176.409 176.409 174.060 2.349 RESID 58 (I): CA 61.181 61.181 61.900 -0.719 RESID 58 (I): CB 35.970 35.970 38.666 -2.696 RESID 58 (I): H 8.055 8.055 8.237 -0.182 RESID 60 (L): N 121.281 121.281 120.893 0.388 RESID 60 (L): C 176.151 176.151 176.138 0.013 RESID 60 (L): CA 55.646 55.646 54.971 0.675 RESID 60 (L): CB 39.370 39.370 41.698 -2.328 RESID 60 (L): H 8.104 8.104 8.221 -0.117 RESID 64 (R): N 121.168 121.168 121.799 -0.631 RESID 64 (R): HA 4.241 4.241 4.368 -0.127 RESID 64 (R): CA 53.227 53.227 57.515 -4.288 RESID 64 (R): CB 29.555 29.555 30.380 -0.825 RESID 64 (R): H 8.194 8.194 8.457 -0.263 RESID 65 (V): N 119.295 119.295 120.862 -1.567 RESID 65 (V): HA 3.877 3.877 3.892 -0.015 RESID 65 (V): C 174.347 174.347 177.322 -2.975 RESID 65 (V): CA 62.015 62.015 64.569 -2.554 RESID 65 (V): CB 29.362 29.362 31.445 -2.083 RESID 65 (V): H 7.979 7.979 8.029 -0.050 RESID 66 (A): N 124.247 124.247 122.129 2.118 RESID 66 (A): HA 4.220 4.220 4.062 0.158 RESID 66 (A): C 177.256 177.256 179.239 -1.983 RESID 66 (A): CA 50.825 50.825 55.396 -4.571 RESID 66 (A): CB 15.762 15.762 17.888 -2.126 RESID 66 (A): H 8.008 8.008 8.371 -0.363 RESID 68 (Q): N 117.231 117.231 118.392 -1.161 RESID 68 (Q): HA 4.123 4.123 4.106 0.017 RESID 68 (Q): CA 54.888 54.888 58.629 -3.741 RESID 68 (Q): CB 29.811 29.811 28.587 1.224 RESID 68 (Q): H 8.135 8.135 7.750 0.385 RESID 69 (G): N 107.387 107.387 108.726 -1.339 RESID 69 (G): C 172.710 172.710 176.123 -3.413 RESID 69 (G): CA 43.454 43.454 47.125 -3.671 RESID 69 (G): H 8.173 8.173 8.399 -0.226 RESID 70 (F): N 121.437 121.437 122.794 -1.357 RESID 70 (F): HA 3.834 3.834 4.259 -0.425 RESID 70 (F): C 173.909 173.909 177.371 -3.462 RESID 70 (F): CA 57.222 57.222 61.561 -4.339 RESID 70 (F): CB 36.483 36.483 39.480 -2.997 RESID 70 (F): H 7.987 7.987 8.320 -0.333 RESID 71 (V): N 120.458 120.458 119.909 0.549 RESID 71 (V): HA 3.748 3.748 3.617 0.131 RESID 71 (V): C 173.909 173.909 177.512 -3.603 RESID 71 (V): CA 62.225 62.225 68.171 -5.946 RESID 71 (V): CB 29.298 29.298 31.957 -2.659 RESID 71 (V): H 7.871 7.871 8.221 -0.350 RESID 72 (V): N 121.160 121.160 117.352 3.808 RESID 72 (V): HA 3.941 3.941 3.675 0.266 RESID 72 (V): C 175.295 175.295 177.821 -2.526 RESID 72 (V): CA 62.507 62.507 66.739 -4.232 RESID 72 (V): CB 29.490 29.490 31.110 -1.621 RESID 72 (V): H 8.081 8.081 8.424 -0.343 RESID 73 (G): N 108.146 108.146 108.533 -0.387 RESID 73 (G): C 173.512 173.512 175.281 -1.769 RESID 73 (G): CA 44.374 44.374 47.079 -2.705 RESID 73 (G): H 8.283 8.283 8.149 0.134 RESID 74 (A): N 121.955 121.955 124.844 -2.889 RESID 74 (A): C 176.781 176.781 179.661 -2.880 RESID 74 (A): CA 55.282 55.282 55.198 0.084 RESID 74 (A): CB 14.919 14.919 18.318 -3.399 RESID 74 (A): H 8.117 8.117 8.116 0.001 RESID 75 (M): N 117.534 117.534 117.324 0.210 RESID 75 (M): HA 4.270 4.270 4.070 0.200 RESID 75 (M): CA 54.979 54.979 58.272 -3.293 RESID 75 (M): CB 25.641 25.641 31.727 -6.085 RESID 75 (M): H 8.167 8.167 8.854 -0.687 RESID 76 (T): N 115.495 115.495 117.064 -1.569 RESID 76 (T): C 173.959 173.959 176.875 -2.916 RESID 76 (T): CA 62.073 62.073 66.751 -4.678 RESID 76 (T): CB 66.155 66.155 68.263 -2.108 RESID 76 (T): H 7.870 7.870 8.280 -0.410 RESID 77 (V): N 120.223 120.223 121.432 -1.209 RESID 77 (V): HA 3.752 3.752 3.588 0.164 RESID 77 (V): C 175.956 175.956 178.113 -2.157 RESID 77 (V): CA 61.921 61.921 66.803 -4.882 RESID 77 (V): CB 29.234 29.234 31.259 -2.025 RESID 77 (V): H 8.030 8.030 8.192 -0.162 RESID 78 (G): N 110.572 110.572 107.742 2.830 RESID 78 (G): C 172.247 172.247 176.605 -4.358 RESID 78 (G): CA 44.117 44.117 47.474 -3.357 RESID 78 (G): H 8.236 8.236 8.597 -0.361 RESID 80 (G): N 108.176 108.176 107.687 0.489 RESID 80 (G): C 172.088 172.088 175.617 -3.529 RESID 80 (G): CA 44.152 44.152 46.944 -2.792 RESID 80 (G): H 8.333 8.333 8.458 -0.125 RESID 81 (Y): N 121.820 121.820 118.806 3.014 RESID 81 (Y): HA 4.368 4.368 4.525 -0.157 RESID 81 (Y): C 174.645 174.645 176.284 -1.639 RESID 81 (Y): CA 57.920 57.920 58.651 -0.731 RESID 81 (Y): CB 35.521 35.521 39.267 -3.746 RESID 81 (Y): H 8.430 8.430 7.892 0.538 RESID 82 (S): N 115.592 115.592 115.870 -0.278 RESID 82 (S): HA 4.048 4.048 4.212 -0.164 RESID 82 (S): CA 58.647 58.647 58.921 -0.274 RESID 82 (S): CB 59.258 59.258 62.038 -2.780 RESID 82 (S): H 8.238 8.238 8.030 0.208 RESID 83 (M): N 120.864 120.864 116.906 3.958 RESID 83 (M): C 174.629 174.629 174.788 -0.159 RESID 83 (M): CA 53.069 53.069 57.024 -3.955 RESID 83 (M): CB 29.747 29.747 31.910 -2.163 RESID 83 (M): H 8.165 8.165 8.482 -0.317 RESID 84 (Y): N 120.529 120.529 118.204 2.325 RESID 84 (Y): CA 57.837 57.837 57.279 0.558 RESID 84 (Y): CB 35.777 35.777 41.994 -6.217 RESID 84 (Y): H 8.073 8.073 7.811 0.262 RESID 85 (R): N 118.716 118.716 121.945 -3.229 RESID 85 (R): C 175.108 175.108 175.065 0.043 RESID 85 (R): CA 55.130 55.130 55.516 -0.386 RESID 85 (R): CB 27.373 27.373 31.005 -3.632 RESID 85 (R): H 8.040 8.040 8.173 -0.133 RESID 86 (E): N 117.656 117.656 122.870 -5.214 RESID 86 (E): HA 3.909 3.909 4.608 -0.699 RESID 86 (E): C 174.727 174.727 174.829 -0.102 RESID 86 (E): CA 54.585 54.585 55.992 -1.407 RESID 86 (E): CB 26.283 26.283 32.762 -6.479 RESID 86 (E): H 7.879 7.879 8.644 -0.765 RESID 87 (F): N 116.747 116.747 121.543 -4.796 RESID 87 (F): HA 4.391 4.391 4.696 -0.305 RESID 87 (F): C 173.328 173.328 175.577 -2.249 RESID 87 (F): CA 56.677 56.677 57.097 -0.420 RESID 87 (F): CB 36.740 36.740 39.567 -2.827 RESID 87 (F): H 7.783 7.783 8.787 -1.004 RESID 88 (W): N 118.843 118.843 124.807 -5.964 RESID 88 (W): CA 55.279 55.279 56.570 -1.291 RESID 88 (W): CB 27.215 27.215 28.463 -1.248 RESID 88 (W): H 7.658 7.658 8.331 -0.673 RESID 89 (A): N 123.538 123.538 129.225 -5.687 RESID 89 (A): HA 4.220 4.220 4.532 -0.312 RESID 89 (A): C 174.175 174.175 176.284 -2.109 RESID 89 (A): CA 49.442 49.442 52.066 -2.624 RESID 89 (A): CB 16.211 16.211 19.927 -3.716 RESID 89 (A): H 7.504 7.504 8.511 -1.007 RESID 90 (K): N 122.026 122.026 124.526 -2.500 RESID 90 (K): HA 4.456 4.456 4.613 -0.157 RESID 90 (K): C 171.953 171.953 174.024 -2.071 RESID 90 (K): CA 51.189 51.189 53.243 -2.054 RESID 90 (K): CB 29.426 29.426 33.318 -3.892 RESID 90 (K): H 7.772 7.772 8.354 -0.582 RESID 92 (K): N 124.096 124.096 125.453 -1.357 RESID 92 (K): HA 4.348 4.348 4.780 -0.432 RESID 92 (K): C 171.437 171.437 174.718 -3.281 RESID 92 (K): CA 51.110 51.110 54.339 -3.228 RESID 92 (K): CB 29.362 29.362 31.809 -2.447 RESID 92 (K): H 8.274 8.274 8.704 -0.430 N HA C CA CB H RESID 4 (D): 5.066 0.206 -2.424 -3.743 -3.026 0.036 RESID 5 (T): -3.352 -0.104 -2.188 -3.559 -3.113 -0.362 RESID 6 (G): -0.632 ----- -3.811 -3.188 ----- 0.353 RESID 7 (V): 0.162 0.314 -4.462 -5.452 -1.696 -0.573 RESID 8 (S): 5.969 -0.117 -3.235 -5.087 -2.520 0.331 RESID 9 (L): 8.261 0.340 3.284 -3.564 ----- 0.825 RESID 11 (S): 2.316 -0.043 -1.587 -2.300 -2.595 0.277 RESID 13 (E): -6.762 ----- 0.793 -1.221 -6.252 0.034 RESID 17 (G): -2.991 ----- -3.718 -3.133 ----- -0.290 RESID 18 (S): 0.679 0.093 -6.081 -3.325 -2.689 -0.074 RESID 20 (L): 3.547 ----- -2.514 -2.776 -2.911 0.073 RESID 21 (I): 3.888 ----- -1.940 -1.002 -3.120 0.541 RESID 22 (R): 0.600 -0.095 -0.990 -1.939 -4.750 0.049 RESID 24 (A): 1.314 ----- -3.177 -4.420 -4.058 -0.747 RESID 29 (F): 0.405 -0.209 -3.813 -2.463 -3.576 -0.292 RESID 30 (V): -2.739 ----- -2.377 ----- -2.377 -0.741 RESID 32 (V): -1.312 ----- -3.042 -5.489 -1.715 0.313 RESID 33 (G): 2.675 ----- -4.630 -4.259 ----- -0.084 RESID 34 (I): -2.339 ----- -6.024 ----- -2.074 0.040 RESID 35 (A): 3.111 -0.331 -1.842 -3.969 -2.598 0.218 RESID 36 (G): -0.683 ----- -2.973 -3.541 ----- 0.265 RESID 37 (F): -1.029 ----- -2.904 -2.281 -2.779 0.029 RESID 38 (A): -0.893 0.046 -2.619 -2.664 -2.637 0.351 RESID 39 (A): -2.259 0.141 ----- -3.302 -3.410 -0.585 RESID 40 (I): 0.804 ----- -2.934 -3.280 -1.467 -0.738 RESID 41 (V): 1.222 0.019 -3.515 -3.080 -1.313 -0.301 RESID 42 (A): -1.318 0.005 -1.968 -2.871 -2.621 0.406 RESID 43 (Y): 0.434 0.412 ----- -3.630 ----- -0.634 RESID 44 (G): 0.895 ----- -3.417 -2.461 ----- -0.170 RESID 45 (L): -1.586 0.135 -2.866 -2.973 -2.857 0.537 RESID 46 (Y): 3.127 ----- ----- -2.543 -3.006 -0.082 RESID 47 (K): 1.795 ----- -2.580 -4.791 -3.417 -0.080 RESID 48 (L): 1.359 ----- -0.632 -2.792 -2.979 -0.089 RESID 49 (K): 3.215 -0.327 -0.631 -0.376 -4.006 0.539 RESID 50 (S): -1.375 -0.004 -3.780 -4.216 -2.906 -0.776 RESID 51 (R): 3.156 0.305 -1.591 -4.194 -1.910 -0.669 RESID 52 (G): -0.856 ----- -1.469 -2.395 ----- -0.176 RESID 53 (N): 0.610 0.104 -0.742 -3.234 -2.429 0.017 RESID 54 (T): -1.726 -0.185 -1.142 -2.311 -2.950 0.128 RESID 55 (K): -1.831 -0.447 -1.968 -1.708 -1.906 -0.190 RESID 56 (M): 0.778 ----- -1.739 -2.309 -5.284 0.074 RESID 57 (S): -1.635 -0.452 ----- -2.481 -2.406 -0.604 RESID 58 (I): -3.126 ----- 2.349 -0.719 -2.696 -0.182 RESID 60 (L): 0.388 ----- 0.013 0.675 -2.328 -0.117 RESID 64 (R): -0.631 -0.127 ----- -4.288 -0.825 -0.263 RESID 65 (V): -1.567 -0.015 -2.975 -2.554 -2.083 -0.050 RESID 66 (A): 2.118 0.158 -1.983 -4.571 -2.126 -0.363 RESID 68 (Q): -1.161 0.017 ----- -3.741 1.224 0.385 RESID 69 (G): -1.339 ----- -3.413 -3.671 ----- -0.226 RESID 70 (F): -1.357 -0.425 -3.462 -4.339 -2.997 -0.333 RESID 71 (V): 0.549 0.131 -3.603 -5.946 -2.659 -0.350 RESID 72 (V): 3.808 0.266 -2.526 -4.232 -1.621 -0.343 RESID 73 (G): -0.387 ----- -1.769 -2.705 ----- 0.134 RESID 74 (A): -2.889 ----- -2.880 0.084 -3.399 0.001 RESID 75 (M): 0.210 0.200 ----- -3.293 -6.085 -0.687 RESID 76 (T): -1.569 ----- -2.916 -4.678 -2.108 -0.410 RESID 77 (V): -1.209 0.164 -2.157 -4.882 -2.025 -0.162 RESID 78 (G): 2.830 ----- -4.358 -3.357 ----- -0.361 RESID 80 (G): 0.489 ----- -3.529 -2.792 ----- -0.125 RESID 81 (Y): 3.014 -0.157 -1.639 -0.731 -3.746 0.538 RESID 82 (S): -0.278 -0.164 ----- -0.274 -2.780 0.208 RESID 83 (M): 3.958 ----- -0.159 -3.955 -2.163 -0.317 RESID 84 (Y): 2.325 ----- ----- 0.558 -6.217 0.262 RESID 85 (R): -3.229 ----- 0.043 -0.386 -3.632 -0.133 RESID 86 (E): -5.214 -0.699 -0.102 -1.407 -6.479 -0.765 RESID 87 (F): -4.796 -0.305 -2.249 -0.420 -2.827 -1.004 RESID 88 (W): -5.964 ----- ----- -1.291 -1.248 -0.673 RESID 89 (A): -5.687 -0.312 -2.109 -2.624 -3.716 -1.007 RESID 90 (K): -2.500 -0.157 -2.071 -2.054 -3.892 -0.582 RESID 92 (K): -1.357 -0.432 -3.281 -3.228 -2.447 -0.430 DATA CS_STAT_INFO N RMS: 2.820 ppm Count: 71 Average Difference: 0.117 +/- 2.838 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 53 Average Difference: -0.010 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 2.825 ppm Count: 61 Average Difference: 2.303 +/- 1.649 ppm DATA CS_STAT_INFO CA RMS: 3.254 ppm Count: 69 Average Difference: 2.898 +/- 1.490 ppm DATA CS_STAT_INFO CB RMS: 3.171 ppm Count: 59 Average Difference: 2.882 +/- 1.334 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 71 Average Difference: 0.153 +/- 0.407 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.537 113.537 110.727 2.810 RESID 3 (T): C 171.570 171.570 175.324 -3.754 RESID 3 (T): CA 59.163 59.163 63.377 -4.215 RESID 3 (T): CB 66.955 66.955 69.795 -2.840 RESID 3 (T): H 7.939 7.939 7.833 0.106 RESID 4 (D): N 123.654 123.654 120.899 2.755 RESID 4 (D): HA 4.638 4.638 4.316 0.322 RESID 4 (D): C 173.571 173.571 176.452 -2.881 RESID 4 (D): CA 51.553 51.553 56.727 -5.174 RESID 4 (D): CB 38.343 38.343 40.057 -1.714 RESID 4 (D): H 8.398 8.398 8.696 -0.298 RESID 5 (T): N 113.744 113.744 111.693 2.051 RESID 5 (T): HA 4.287 4.287 4.329 -0.042 RESID 5 (T): C 172.510 172.510 173.444 -0.934 RESID 5 (T): CA 58.981 58.981 62.906 -3.925 RESID 5 (T): CB 66.609 66.609 70.181 -3.572 RESID 5 (T): H 7.989 7.989 8.455 -0.466 RESID 6 (G): N 111.570 111.570 107.935 3.635 RESID 6 (G): C 171.199 171.199 173.354 -2.155 RESID 6 (G): CA 42.276 42.276 46.121 -3.845 RESID 6 (G): H 8.257 8.257 7.700 0.557 RESID 7 (V): N 119.651 119.651 120.280 -0.629 RESID 7 (V): HA 3.950 3.950 4.279 -0.329 RESID 7 (V): C 172.797 172.797 175.137 -2.340 RESID 7 (V): CA 59.257 59.257 61.651 -2.394 RESID 7 (V): CB 30.196 30.196 32.315 -2.119 RESID 7 (V): H 7.812 7.812 8.348 -0.536 RESID 8 (S): N 120.560 120.560 118.659 1.901 RESID 8 (S): HA 4.151 4.151 4.409 -0.258 RESID 8 (S): C 171.074 171.074 173.733 -2.659 RESID 8 (S): CA 55.087 55.087 59.879 -4.792 RESID 8 (S): CB 60.773 60.773 63.273 -2.500 RESID 8 (S): H 8.267 8.267 7.964 0.303 RESID 9 (L): N 125.203 125.203 128.264 -3.061 RESID 9 (L): HA 4.497 4.497 4.844 -0.347 RESID 9 (L): C 178.103 178.103 174.997 3.106 RESID 9 (L): CA 51.037 51.037 51.942 -0.905 RESID 9 (L): H 8.369 8.369 8.116 0.253 RESID 11 (S): N 116.191 116.191 118.632 -2.441 RESID 11 (S): HA 4.368 4.368 4.596 -0.228 RESID 11 (S): C 171.547 171.547 174.015 -2.468 RESID 11 (S): CA 56.798 56.798 58.516 -1.718 RESID 11 (S): CB 61.173 61.173 64.651 -3.478 RESID 11 (S): H 8.137 8.137 8.675 -0.538 RESID 13 (E): N 119.076 119.076 120.313 -1.237 RESID 13 (E): C 175.685 175.685 174.869 0.816 RESID 13 (E): CA 54.767 54.767 57.073 -2.306 RESID 13 (E): CB 24.848 24.848 29.977 -5.129 RESID 13 (E): H 8.175 8.175 8.544 -0.369 RESID 17 (G): N 107.976 107.976 110.259 -2.283 RESID 17 (G): C 172.237 172.237 176.134 -3.897 RESID 17 (G): CA 44.087 44.087 47.351 -3.264 RESID 17 (G): H 8.465 8.465 8.789 -0.324 RESID 18 (S): N 116.743 116.743 116.345 0.398 RESID 18 (S): HA 4.196 4.196 4.013 0.183 RESID 18 (S): C 170.614 170.614 176.695 -6.081 RESID 18 (S): CA 58.101 58.101 61.333 -3.232 RESID 18 (S): CB 60.283 60.283 62.761 -2.478 RESID 18 (S): H 8.171 8.171 8.384 -0.213 RESID 20 (L): N 120.650 120.650 119.247 1.403 RESID 20 (L): C 175.660 175.660 177.703 -2.043 RESID 20 (L): CA 54.767 54.767 57.842 -3.075 RESID 20 (L): CB 39.241 39.241 42.157 -2.916 RESID 20 (L): H 7.875 7.875 7.966 -0.091 RESID 21 (I): N 118.719 118.719 113.743 4.976 RESID 21 (I): C 174.739 174.739 175.627 -0.888 RESID 21 (I): CA 61.345 61.345 60.814 0.531 RESID 21 (I): CB 34.751 34.751 37.499 -2.748 RESID 21 (I): H 7.918 7.918 7.463 0.455 RESID 22 (R): N 119.064 119.064 119.871 -0.807 RESID 22 (R): HA 3.952 3.952 3.948 0.004 RESID 22 (R): C 176.041 176.041 175.413 0.628 RESID 22 (R): CA 56.525 56.525 56.511 0.014 RESID 22 (R): CB 26.136 26.136 28.038 -1.902 RESID 22 (R): H 7.718 7.718 7.641 0.077 RESID 24 (A): N 124.725 124.725 122.952 1.773 RESID 24 (A): C 173.303 173.303 176.852 -3.549 RESID 24 (A): CA 47.884 47.884 53.308 -5.424 RESID 24 (A): CB 15.313 15.313 19.300 -3.987 RESID 24 (A): H 7.485 7.485 8.098 -0.613 RESID 29 (F): N 122.535 122.535 113.884 8.651 RESID 29 (F): HA 4.316 4.316 4.571 -0.255 RESID 29 (F): C 173.309 173.309 176.370 -3.061 RESID 29 (F): CA 56.646 56.646 58.793 -2.147 RESID 29 (F): CB 35.970 35.970 37.848 -1.878 RESID 29 (F): H 8.155 8.155 7.925 0.230 RESID 30 (V): N 118.906 118.906 123.102 -4.196 RESID 30 (V): C 172.935 172.935 175.416 -2.481 RESID 30 (V): CB 26.970 26.970 28.965 -1.995 RESID 30 (V): H 7.676 7.676 7.707 -0.031 RESID 32 (V): N 118.717 118.717 120.026 -1.309 RESID 32 (V): C 174.458 174.458 177.650 -3.192 RESID 32 (V): CA 60.527 60.527 66.607 -6.080 RESID 32 (V): CB 29.298 29.298 31.766 -2.468 RESID 32 (V): H 7.651 7.651 7.495 0.156 RESID 33 (G): N 110.345 110.345 107.496 2.849 RESID 33 (G): C 172.161 172.161 176.608 -4.447 RESID 33 (G): CA 42.882 42.882 47.226 -4.344 RESID 33 (G): H 8.280 8.280 8.558 -0.278 RESID 34 (I): N 120.401 120.401 123.005 -2.604 RESID 34 (I): C 172.023 172.023 177.803 -5.780 RESID 34 (I): CB 35.007 35.007 37.172 -2.165 RESID 34 (I): H 8.186 8.186 8.207 -0.021 RESID 35 (A): N 124.525 124.525 121.070 3.455 RESID 35 (A): HA 3.791 3.791 4.154 -0.363 RESID 35 (A): C 177.792 177.792 179.884 -2.092 RESID 35 (A): CA 51.553 51.553 55.360 -3.807 RESID 35 (A): CB 15.441 15.441 18.138 -2.697 RESID 35 (A): H 8.303 8.303 8.116 0.187 RESID 36 (G): N 107.031 107.031 107.671 -0.640 RESID 36 (G): C 173.045 173.045 175.955 -2.910 RESID 36 (G): CA 43.657 43.657 46.931 -3.274 RESID 36 (G): H 8.216 8.216 8.045 0.171 RESID 37 (F): N 122.323 122.323 123.788 -1.465 RESID 37 (F): C 174.383 174.383 176.959 -2.576 RESID 37 (F): CA 58.192 58.192 60.521 -2.329 RESID 37 (F): CB 36.162 36.162 39.096 -2.934 RESID 37 (F): H 8.136 8.136 8.396 -0.260 RESID 38 (A): N 121.349 121.349 121.570 -0.221 RESID 38 (A): HA 3.855 3.855 3.811 0.044 RESID 38 (A): C 176.706 176.706 179.414 -2.708 RESID 38 (A): CA 52.614 52.614 55.314 -2.700 RESID 38 (A): CB 15.249 15.249 17.941 -2.692 RESID 38 (A): H 8.548 8.548 8.399 0.149 RESID 39 (A): N 119.651 119.651 121.516 -1.865 RESID 39 (A): HA 4.123 4.123 3.965 0.158 RESID 39 (A): CA 51.826 51.826 54.984 -3.158 RESID 39 (A): CB 14.864 14.864 18.185 -3.321 RESID 39 (A): H 7.817 7.817 8.245 -0.428 RESID 40 (I): N 120.010 120.010 119.494 0.516 RESID 40 (I): C 175.282 175.282 178.046 -2.764 RESID 40 (I): CA 61.558 61.558 65.323 -3.765 RESID 40 (I): CB 35.264 35.264 37.798 -2.534 RESID 40 (I): H 7.678 7.678 8.218 -0.540 RESID 41 (V): N 121.134 121.134 118.887 2.247 RESID 41 (V): HA 3.469 3.469 3.417 0.052 RESID 41 (V): C 174.825 174.825 177.716 -2.891 RESID 41 (V): CA 63.741 63.741 66.816 -3.075 RESID 41 (V): CB 29.490 29.490 31.092 -1.602 RESID 41 (V): H 7.930 7.930 7.907 0.023 RESID 42 (A): N 121.239 121.239 122.720 -1.481 RESID 42 (A): HA 3.949 3.949 3.985 -0.036 RESID 42 (A): C 177.342 177.342 179.398 -2.056 RESID 42 (A): CA 52.371 52.371 55.325 -2.954 RESID 42 (A): CB 15.185 15.185 17.896 -2.711 RESID 42 (A): H 8.255 8.255 7.921 0.334 RESID 43 (Y): N 119.612 119.612 119.995 -0.383 RESID 43 (Y): HA 4.303 4.303 4.040 0.263 RESID 43 (Y): CA 58.253 58.253 60.548 -2.295 RESID 43 (Y): H 8.054 8.054 8.789 -0.735 RESID 44 (G): N 107.490 107.490 107.083 0.407 RESID 44 (G): C 172.495 172.495 176.044 -3.549 RESID 44 (G): CA 44.669 44.669 47.387 -2.718 RESID 44 (G): H 8.580 8.580 8.677 -0.097 RESID 45 (L): N 121.710 121.710 122.539 -0.829 RESID 45 (L): HA 3.995 3.995 3.980 0.015 RESID 45 (L): C 176.065 176.065 178.376 -2.311 RESID 45 (L): CA 54.948 54.948 58.416 -3.467 RESID 45 (L): CB 39.306 39.306 42.014 -2.708 RESID 45 (L): H 8.597 8.597 7.990 0.607 RESID 46 (Y): N 120.296 120.296 118.209 2.087 RESID 46 (Y): CA 57.910 57.910 61.133 -3.223 RESID 46 (Y): CB 35.136 35.136 38.756 -3.620 RESID 46 (Y): H 8.083 8.083 8.019 0.064 RESID 47 (K): N 120.538 120.538 119.368 1.170 RESID 47 (K): C 176.556 176.556 177.910 -1.354 RESID 47 (K): CA 54.554 54.554 59.717 -5.163 RESID 47 (K): CB 29.362 29.362 31.964 -2.602 RESID 47 (K): H 8.118 8.118 8.417 -0.299 RESID 48 (L): N 120.392 120.392 116.971 3.421 RESID 48 (L): C 176.151 176.151 176.824 -0.673 RESID 48 (L): CA 55.279 55.279 56.955 -1.676 RESID 48 (L): CB 39.241 39.241 42.298 -3.057 RESID 48 (L): H 8.090 8.090 7.620 0.470 RESID 49 (K): N 118.795 118.795 116.474 2.321 RESID 49 (K): HA 3.995 3.995 3.813 0.182 RESID 49 (K): C 175.464 175.464 175.590 -0.126 RESID 49 (K): CA 55.434 55.434 56.818 -1.384 RESID 49 (K): CB 29.490 29.490 31.601 -2.111 RESID 49 (K): H 8.016 8.016 7.860 0.156 RESID 50 (S): N 114.169 114.169 113.214 0.955 RESID 50 (S): HA 4.262 4.262 4.172 0.090 RESID 50 (S): C 172.273 172.273 173.914 -1.641 RESID 50 (S): CA 56.555 56.555 59.529 -2.974 RESID 50 (S): CB 60.540 60.540 62.847 -2.307 RESID 50 (S): H 7.709 7.709 8.595 -0.886 RESID 51 (R): N 121.428 121.428 118.341 3.087 RESID 51 (R): HA 4.270 4.270 4.417 -0.147 RESID 51 (R): C 174.261 174.261 175.300 -1.039 RESID 51 (R): CA 53.493 53.493 56.769 -3.276 RESID 51 (R): CB 27.566 27.566 30.953 -3.387 RESID 51 (R): H 7.574 7.574 8.068 -0.494 RESID 52 (G): N 108.289 108.289 108.754 -0.465 RESID 52 (G): C 171.069 171.069 172.226 -1.157 RESID 52 (G): CA 42.594 42.594 44.081 -1.487 RESID 52 (G): H 8.082 8.082 8.145 -0.063 RESID 53 (N): N 118.991 118.991 116.882 2.109 RESID 53 (N): HA 4.738 4.738 4.933 -0.195 RESID 53 (N): C 172.785 172.785 174.946 -2.161 RESID 53 (N): CA 50.401 50.401 52.743 -2.342 RESID 53 (N): CB 36.162 36.162 39.982 -3.820 RESID 53 (N): H 8.219 8.219 8.444 -0.225 RESID 54 (T): N 115.734 115.734 114.599 1.135 RESID 54 (T): HA 4.196 4.196 4.260 -0.064 RESID 54 (T): C 171.744 171.744 173.552 -1.808 RESID 54 (T): CA 59.678 59.678 62.907 -3.229 RESID 54 (T): CB 66.891 66.891 69.451 -2.560 RESID 54 (T): H 8.059 8.059 8.148 -0.089 RESID 55 (K): N 123.495 123.495 121.651 1.844 RESID 55 (K): HA 4.220 4.220 4.420 -0.200 RESID 55 (K): C 173.959 173.959 173.711 0.248 RESID 55 (K): CA 54.253 54.253 56.736 -2.483 RESID 55 (K): CB 29.875 29.875 33.287 -3.412 RESID 55 (K): H 8.303 8.303 7.763 0.540 RESID 56 (M): N 121.473 121.473 122.849 -1.376 RESID 56 (M): C 173.045 173.045 174.558 -1.513 RESID 56 (M): CA 53.129 53.129 55.135 -2.006 RESID 56 (M): CB 30.153 30.153 34.624 -4.471 RESID 56 (M): H 8.209 8.209 8.423 -0.214 RESID 57 (S): N 116.897 116.897 117.149 -0.252 RESID 57 (S): HA 4.413 4.413 4.177 0.236 RESID 57 (S): CA 55.464 55.464 59.270 -3.806 RESID 57 (S): CB 60.698 60.698 63.499 -2.801 RESID 57 (S): H 7.974 7.974 8.554 -0.580 RESID 58 (I): N 122.373 122.373 126.585 -4.212 RESID 58 (I): C 176.409 176.409 174.474 1.935 RESID 58 (I): CA 61.181 61.181 62.429 -1.248 RESID 58 (I): CB 35.970 35.970 38.383 -2.413 RESID 58 (I): H 8.055 8.055 8.415 -0.360 RESID 60 (L): N 121.281 121.281 117.748 3.533 RESID 60 (L): C 176.151 176.151 175.982 0.169 RESID 60 (L): CA 55.646 55.646 56.354 -0.708 RESID 60 (L): CB 39.370 39.370 40.723 -1.353 RESID 60 (L): H 8.104 8.104 8.136 -0.032 RESID 64 (R): N 121.168 121.168 115.097 6.071 RESID 64 (R): HA 4.241 4.241 4.037 0.204 RESID 64 (R): CA 53.227 53.227 56.964 -3.737 RESID 64 (R): CB 29.555 29.555 30.743 -1.188 RESID 64 (R): H 8.194 8.194 8.011 0.183 RESID 65 (V): N 119.295 119.295 121.316 -2.021 RESID 65 (V): HA 3.877 3.877 3.987 -0.110 RESID 65 (V): C 174.347 174.347 177.821 -3.474 RESID 65 (V): CA 62.015 62.015 65.541 -3.526 RESID 65 (V): CB 29.362 29.362 31.737 -2.375 RESID 65 (V): H 7.979 7.979 8.208 -0.229 RESID 66 (A): N 124.247 124.247 122.664 1.583 RESID 66 (A): HA 4.220 4.220 3.991 0.229 RESID 66 (A): C 177.256 177.256 179.358 -2.102 RESID 66 (A): CA 50.825 50.825 55.336 -4.511 RESID 66 (A): CB 15.762 15.762 17.849 -2.087 RESID 66 (A): H 8.008 8.008 8.193 -0.185 RESID 68 (Q): N 117.231 117.231 118.698 -1.467 RESID 68 (Q): HA 4.123 4.123 4.116 0.007 RESID 68 (Q): CA 54.888 54.888 58.890 -4.002 RESID 68 (Q): CB 29.811 29.811 28.351 1.460 RESID 68 (Q): H 8.135 8.135 7.681 0.454 RESID 69 (G): N 107.387 107.387 108.524 -1.137 RESID 69 (G): C 172.710 172.710 176.043 -3.333 RESID 69 (G): CA 43.454 43.454 46.901 -3.447 RESID 69 (G): H 8.173 8.173 8.323 -0.150 RESID 70 (F): N 121.437 121.437 122.463 -1.026 RESID 70 (F): HA 3.834 3.834 4.209 -0.375 RESID 70 (F): C 173.909 173.909 177.871 -3.962 RESID 70 (F): CA 57.222 57.222 62.401 -5.179 RESID 70 (F): CB 36.483 36.483 39.228 -2.745 RESID 70 (F): H 7.987 7.987 8.366 -0.379 RESID 71 (V): N 120.458 120.458 118.865 1.593 RESID 71 (V): HA 3.748 3.748 3.628 0.120 RESID 71 (V): C 173.909 173.909 177.813 -3.904 RESID 71 (V): CA 62.225 62.225 67.032 -4.807 RESID 71 (V): CB 29.298 29.298 31.789 -2.491 RESID 71 (V): H 7.871 7.871 8.317 -0.446 RESID 72 (V): N 121.160 121.160 119.952 1.208 RESID 72 (V): HA 3.941 3.941 3.624 0.317 RESID 72 (V): C 175.295 175.295 178.200 -2.905 RESID 72 (V): CA 62.507 62.507 66.814 -4.307 RESID 72 (V): CB 29.490 29.490 31.061 -1.571 RESID 72 (V): H 8.081 8.081 8.039 0.042 RESID 73 (G): N 108.146 108.146 106.625 1.521 RESID 73 (G): C 173.512 173.512 175.498 -1.986 RESID 73 (G): CA 44.374 44.374 47.148 -2.773 RESID 73 (G): H 8.283 8.283 8.260 0.023 RESID 74 (A): N 121.955 121.955 125.034 -3.079 RESID 74 (A): C 176.781 176.781 179.774 -2.993 RESID 74 (A): CA 55.282 55.282 55.102 0.180 RESID 74 (A): CB 14.919 14.919 18.332 -3.413 RESID 74 (A): H 8.117 8.117 8.029 0.088 RESID 75 (M): N 117.534 117.534 117.980 -0.446 RESID 75 (M): HA 4.270 4.270 3.956 0.314 RESID 75 (M): CA 54.979 54.979 59.727 -4.747 RESID 75 (M): CB 25.641 25.641 32.660 -7.019 RESID 75 (M): H 8.167 8.167 8.668 -0.501 RESID 76 (T): N 115.495 115.495 117.068 -1.573 RESID 76 (T): C 173.959 173.959 176.694 -2.735 RESID 76 (T): CA 62.073 62.073 67.251 -5.178 RESID 76 (T): CB 66.155 66.155 68.685 -2.530 RESID 76 (T): H 7.870 7.870 8.485 -0.615 RESID 77 (V): N 120.223 120.223 120.730 -0.507 RESID 77 (V): HA 3.752 3.752 3.780 -0.028 RESID 77 (V): C 175.956 175.956 178.275 -2.319 RESID 77 (V): CA 61.921 61.921 65.852 -3.931 RESID 77 (V): CB 29.234 29.234 30.934 -1.700 RESID 77 (V): H 8.030 8.030 8.038 -0.008 RESID 78 (G): N 110.572 110.572 107.888 2.684 RESID 78 (G): C 172.247 172.247 176.298 -4.051 RESID 78 (G): CA 44.117 44.117 47.398 -3.281 RESID 78 (G): H 8.236 8.236 8.162 0.074 RESID 80 (G): N 108.176 108.176 106.855 1.321 RESID 80 (G): C 172.088 172.088 175.649 -3.561 RESID 80 (G): CA 44.152 44.152 47.099 -2.947 RESID 80 (G): H 8.333 8.333 8.344 -0.011 RESID 81 (Y): N 121.820 121.820 118.737 3.083 RESID 81 (Y): HA 4.368 4.368 4.555 -0.187 RESID 81 (Y): C 174.645 174.645 175.908 -1.263 RESID 81 (Y): CA 57.920 57.920 59.785 -1.865 RESID 81 (Y): CB 35.521 35.521 39.404 -3.883 RESID 81 (Y): H 8.430 8.430 7.997 0.433 RESID 82 (S): N 115.592 115.592 115.359 0.233 RESID 82 (S): HA 4.048 4.048 4.247 -0.199 RESID 82 (S): CA 58.647 58.647 59.413 -0.766 RESID 82 (S): CB 59.258 59.258 62.422 -3.164 RESID 82 (S): H 8.238 8.238 7.943 0.295 RESID 83 (M): N 120.864 120.864 124.333 -3.469 RESID 83 (M): C 174.629 174.629 177.583 -2.954 RESID 83 (M): CA 53.069 53.069 59.458 -6.389 RESID 83 (M): CB 29.747 29.747 32.581 -2.834 RESID 83 (M): H 8.165 8.165 8.809 -0.644 RESID 84 (Y): N 120.529 120.529 117.139 3.390 RESID 84 (Y): CA 57.837 57.837 60.324 -2.487 RESID 84 (Y): CB 35.777 35.777 38.714 -2.937 RESID 84 (Y): H 8.073 8.073 8.170 -0.097 RESID 85 (R): N 118.716 118.716 118.914 -0.198 RESID 85 (R): C 175.108 175.108 176.298 -1.190 RESID 85 (R): CA 55.130 55.130 54.820 0.310 RESID 85 (R): CB 27.373 27.373 31.372 -3.999 RESID 85 (R): H 8.040 8.040 8.271 -0.231 RESID 86 (E): N 117.656 117.656 123.997 -6.341 RESID 86 (E): HA 3.909 3.909 3.996 -0.087 RESID 86 (E): C 174.727 174.727 176.132 -1.405 RESID 86 (E): CA 54.585 54.585 59.395 -4.810 RESID 86 (E): CB 26.283 26.283 29.965 -3.682 RESID 86 (E): H 7.879 7.879 8.663 -0.784 RESID 87 (F): N 116.747 116.747 113.035 3.712 RESID 87 (F): HA 4.391 4.391 4.850 -0.459 RESID 87 (F): C 173.328 173.328 174.628 -1.300 RESID 87 (F): CA 56.677 56.677 55.864 0.813 RESID 87 (F): CB 36.740 36.740 40.353 -3.613 RESID 87 (F): H 7.783 7.783 6.913 0.870 RESID 88 (W): N 118.843 118.843 123.896 -5.053 RESID 88 (W): CA 55.279 55.279 56.730 -1.451 RESID 88 (W): CB 27.215 27.215 30.510 -3.295 RESID 88 (W): H 7.658 7.658 8.841 -1.183 RESID 89 (A): N 123.538 123.538 127.315 -3.777 RESID 89 (A): HA 4.220 4.220 4.555 -0.335 RESID 89 (A): C 174.175 174.175 177.363 -3.188 RESID 89 (A): CA 49.442 49.442 51.991 -2.549 RESID 89 (A): CB 16.211 16.211 19.358 -3.147 RESID 89 (A): H 7.504 7.504 8.561 -1.057 RESID 90 (K): N 122.026 122.026 125.153 -3.127 RESID 90 (K): HA 4.456 4.456 4.681 -0.225 RESID 90 (K): C 171.953 171.953 174.646 -2.693 RESID 90 (K): CA 51.189 51.189 54.169 -2.980 RESID 90 (K): CB 29.426 29.426 31.888 -2.462 RESID 90 (K): H 7.772 7.772 8.566 -0.794 RESID 92 (K): N 124.096 124.096 125.621 -1.525 RESID 92 (K): HA 4.348 4.348 4.482 -0.134 RESID 92 (K): C 171.437 171.437 175.546 -4.109 RESID 92 (K): CA 51.110 51.110 54.702 -3.592 RESID 92 (K): CB 29.362 29.362 32.676 -3.314 RESID 92 (K): H 8.274 8.274 8.353 -0.079 N HA C CA CB H RESID 4 (D): 2.755 0.322 -2.881 -5.174 -1.714 -0.298 RESID 5 (T): 2.051 -0.042 -0.934 -3.925 -3.572 -0.466 RESID 6 (G): 3.635 ----- -2.155 -3.845 ----- 0.557 RESID 7 (V): -0.629 -0.329 -2.340 -2.394 -2.119 -0.536 RESID 8 (S): 1.901 -0.258 -2.659 -4.792 -2.500 0.303 RESID 9 (L): -3.061 -0.347 3.106 -0.905 ----- 0.253 RESID 11 (S): -2.441 -0.228 -2.468 -1.718 -3.478 -0.538 RESID 13 (E): -1.237 ----- 0.816 -2.306 -5.129 -0.369 RESID 17 (G): -2.283 ----- -3.897 -3.264 ----- -0.324 RESID 18 (S): 0.398 0.183 -6.081 -3.232 -2.478 -0.213 RESID 20 (L): 1.403 ----- -2.043 -3.075 -2.916 -0.091 RESID 21 (I): 4.976 ----- -0.888 0.531 -2.748 0.455 RESID 22 (R): -0.807 0.004 0.628 0.014 -1.902 0.077 RESID 24 (A): 1.773 ----- -3.549 -5.424 -3.987 -0.613 RESID 29 (F): 8.651 -0.255 -3.061 -2.147 -1.878 0.230 RESID 30 (V): -4.196 ----- -2.481 ----- -1.995 -0.031 RESID 32 (V): -1.309 ----- -3.192 -6.080 -2.468 0.156 RESID 33 (G): 2.849 ----- -4.447 -4.344 ----- -0.278 RESID 34 (I): -2.604 ----- -5.780 ----- -2.165 -0.021 RESID 35 (A): 3.455 -0.363 -2.092 -3.807 -2.697 0.187 RESID 36 (G): -0.640 ----- -2.910 -3.274 ----- 0.171 RESID 37 (F): -1.465 ----- -2.576 -2.329 -2.934 -0.260 RESID 38 (A): -0.221 0.044 -2.708 -2.700 -2.692 0.149 RESID 39 (A): -1.865 0.158 ----- -3.158 -3.321 -0.428 RESID 40 (I): 0.516 ----- -2.764 -3.765 -2.534 -0.540 RESID 41 (V): 2.247 0.052 -2.891 -3.075 -1.602 0.023 RESID 42 (A): -1.481 -0.036 -2.056 -2.954 -2.711 0.334 RESID 43 (Y): -0.383 0.263 ----- -2.295 ----- -0.735 RESID 44 (G): 0.407 ----- -3.549 -2.718 ----- -0.097 RESID 45 (L): -0.829 0.015 -2.311 -3.467 -2.708 0.607 RESID 46 (Y): 2.087 ----- ----- -3.223 -3.620 0.064 RESID 47 (K): 1.170 ----- -1.354 -5.163 -2.602 -0.299 RESID 48 (L): 3.421 ----- -0.673 -1.676 -3.057 0.470 RESID 49 (K): 2.321 0.182 -0.126 -1.384 -2.111 0.156 RESID 50 (S): 0.955 0.090 -1.641 -2.974 -2.307 -0.886 RESID 51 (R): 3.087 -0.147 -1.039 -3.276 -3.387 -0.494 RESID 52 (G): -0.465 ----- -1.157 -1.487 ----- -0.063 RESID 53 (N): 2.109 -0.195 -2.161 -2.342 -3.820 -0.225 RESID 54 (T): 1.135 -0.064 -1.808 -3.229 -2.560 -0.089 RESID 55 (K): 1.844 -0.200 0.248 -2.483 -3.412 0.540 RESID 56 (M): -1.376 ----- -1.513 -2.006 -4.471 -0.214 RESID 57 (S): -0.252 0.236 ----- -3.806 -2.801 -0.580 RESID 58 (I): -4.212 ----- 1.935 -1.248 -2.413 -0.360 RESID 60 (L): 3.533 ----- 0.169 -0.708 -1.353 -0.032 RESID 64 (R): 6.071 0.204 ----- -3.737 -1.188 0.183 RESID 65 (V): -2.021 -0.110 -3.474 -3.526 -2.375 -0.229 RESID 66 (A): 1.583 0.229 -2.102 -4.511 -2.087 -0.185 RESID 68 (Q): -1.467 0.007 ----- -4.002 1.460 0.454 RESID 69 (G): -1.137 ----- -3.333 -3.447 ----- -0.150 RESID 70 (F): -1.026 -0.375 -3.962 -5.179 -2.745 -0.379 RESID 71 (V): 1.593 0.120 -3.904 -4.807 -2.491 -0.446 RESID 72 (V): 1.208 0.317 -2.905 -4.307 -1.571 0.042 RESID 73 (G): 1.521 ----- -1.986 -2.773 ----- 0.023 RESID 74 (A): -3.079 ----- -2.993 0.180 -3.413 0.088 RESID 75 (M): -0.446 0.314 ----- -4.747 -7.019 -0.501 RESID 76 (T): -1.573 ----- -2.735 -5.178 -2.530 -0.615 RESID 77 (V): -0.507 -0.028 -2.319 -3.931 -1.700 -0.008 RESID 78 (G): 2.684 ----- -4.051 -3.281 ----- 0.074 RESID 80 (G): 1.321 ----- -3.561 -2.947 ----- -0.011 RESID 81 (Y): 3.083 -0.187 -1.263 -1.865 -3.883 0.433 RESID 82 (S): 0.233 -0.199 ----- -0.766 -3.164 0.295 RESID 83 (M): -3.469 ----- -2.954 -6.389 -2.834 -0.644 RESID 84 (Y): 3.390 ----- ----- -2.487 -2.937 -0.097 RESID 85 (R): -0.198 ----- -1.190 0.310 -3.999 -0.231 RESID 86 (E): -6.341 -0.087 -1.405 -4.810 -3.682 -0.784 RESID 87 (F): 3.712 -0.459 -1.300 0.813 -3.613 0.870 RESID 88 (W): -5.053 ----- ----- -1.451 -3.295 -1.183 RESID 89 (A): -3.777 -0.335 -3.188 -2.549 -3.147 -1.057 RESID 90 (K): -3.127 -0.225 -2.693 -2.980 -2.462 -0.794 RESID 92 (K): -1.525 -0.134 -4.109 -3.592 -3.314 -0.079 DATA CS_STAT_INFO N RMS: 2.692 ppm Count: 71 Average Difference: -0.301 +/- 2.695 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 53 Average Difference: 0.023 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 2.758 ppm Count: 61 Average Difference: 2.237 +/- 1.626 ppm DATA CS_STAT_INFO CA RMS: 3.372 ppm Count: 69 Average Difference: 2.997 +/- 1.558 ppm DATA CS_STAT_INFO CB RMS: 3.002 ppm Count: 59 Average Difference: 2.796 +/- 1.100 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 71 Average Difference: 0.129 +/- 0.409 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.537 113.537 119.535 -5.998 RESID 3 (T): C 171.570 171.570 173.297 -1.727 RESID 3 (T): CA 59.163 59.163 62.416 -3.253 RESID 3 (T): CB 66.955 66.955 67.584 -0.629 RESID 3 (T): H 7.939 7.939 8.553 -0.614 RESID 4 (D): N 123.654 123.654 124.217 -0.563 RESID 4 (D): HA 4.638 4.638 4.818 -0.180 RESID 4 (D): C 173.571 173.571 175.163 -1.592 RESID 4 (D): CA 51.553 51.553 55.220 -3.667 RESID 4 (D): CB 38.343 38.343 42.210 -3.867 RESID 4 (D): H 8.398 8.398 7.978 0.420 RESID 5 (T): N 113.744 113.744 114.633 -0.889 RESID 5 (T): HA 4.287 4.287 4.485 -0.198 RESID 5 (T): C 172.510 172.510 173.826 -1.316 RESID 5 (T): CA 58.981 58.981 62.669 -3.688 RESID 5 (T): CB 66.609 66.609 69.493 -2.885 RESID 5 (T): H 7.989 7.989 8.449 -0.460 RESID 6 (G): N 111.570 111.570 109.754 1.816 RESID 6 (G): C 171.199 171.199 173.168 -1.969 RESID 6 (G): CA 42.276 42.276 45.350 -3.074 RESID 6 (G): H 8.257 8.257 7.892 0.365 RESID 7 (V): N 119.651 119.651 119.096 0.555 RESID 7 (V): HA 3.950 3.950 3.467 0.483 RESID 7 (V): C 172.797 172.797 175.330 -2.533 RESID 7 (V): CA 59.257 59.257 62.379 -3.122 RESID 7 (V): CB 30.196 30.196 30.124 0.072 RESID 7 (V): H 7.812 7.812 8.441 -0.629 RESID 8 (S): N 120.560 120.560 114.708 5.852 RESID 8 (S): HA 4.151 4.151 4.418 -0.267 RESID 8 (S): C 171.074 171.074 175.336 -4.262 RESID 8 (S): CA 55.087 55.087 58.167 -3.080 RESID 8 (S): CB 60.773 60.773 64.425 -3.652 RESID 8 (S): H 8.267 8.267 7.932 0.335 RESID 9 (L): N 125.203 125.203 122.363 2.840 RESID 9 (L): HA 4.497 4.497 4.218 0.279 RESID 9 (L): C 178.103 178.103 175.727 2.376 RESID 9 (L): CA 51.037 51.037 57.706 -6.669 RESID 9 (L): H 8.369 8.369 8.500 -0.131 RESID 11 (S): N 116.191 116.191 114.852 1.339 RESID 11 (S): HA 4.368 4.368 4.287 0.081 RESID 11 (S): C 171.547 171.547 174.560 -3.013 RESID 11 (S): CA 56.798 56.798 59.843 -3.045 RESID 11 (S): CB 61.173 61.173 63.544 -2.371 RESID 11 (S): H 8.137 8.137 8.423 -0.286 RESID 13 (E): N 119.076 119.076 119.454 -0.378 RESID 13 (E): C 175.685 175.685 175.289 0.396 RESID 13 (E): CA 54.767 54.767 56.036 -1.269 RESID 13 (E): CB 24.848 24.848 30.898 -6.050 RESID 13 (E): H 8.175 8.175 7.869 0.306 RESID 17 (G): N 107.976 107.976 110.439 -2.463 RESID 17 (G): C 172.237 172.237 176.044 -3.807 RESID 17 (G): CA 44.087 44.087 47.547 -3.460 RESID 17 (G): H 8.465 8.465 8.874 -0.409 RESID 18 (S): N 116.743 116.743 116.921 -0.178 RESID 18 (S): HA 4.196 4.196 4.098 0.098 RESID 18 (S): C 170.614 170.614 176.737 -6.123 RESID 18 (S): CA 58.101 58.101 61.493 -3.392 RESID 18 (S): CB 60.283 60.283 62.993 -2.710 RESID 18 (S): H 8.171 8.171 8.314 -0.143 RESID 20 (L): N 120.650 120.650 118.079 2.571 RESID 20 (L): C 175.660 175.660 178.293 -2.633 RESID 20 (L): CA 54.767 54.767 57.840 -3.074 RESID 20 (L): CB 39.241 39.241 42.343 -3.102 RESID 20 (L): H 7.875 7.875 7.839 0.036 RESID 21 (I): N 118.719 118.719 115.789 2.930 RESID 21 (I): C 174.739 174.739 176.681 -1.942 RESID 21 (I): CA 61.345 61.345 62.781 -1.436 RESID 21 (I): CB 34.751 34.751 37.680 -2.929 RESID 21 (I): H 7.918 7.918 7.331 0.587 RESID 22 (R): N 119.064 119.064 119.686 -0.622 RESID 22 (R): HA 3.952 3.952 3.990 -0.038 RESID 22 (R): C 176.041 176.041 177.607 -1.566 RESID 22 (R): CA 56.525 56.525 58.772 -2.247 RESID 22 (R): CB 26.136 26.136 30.167 -4.031 RESID 22 (R): H 7.718 7.718 7.644 0.074 RESID 24 (A): N 124.725 124.725 120.473 4.252 RESID 24 (A): C 173.303 173.303 176.473 -3.170 RESID 24 (A): CA 47.884 47.884 52.707 -4.823 RESID 24 (A): CB 15.313 15.313 19.384 -4.071 RESID 24 (A): H 7.485 7.485 8.238 -0.753 RESID 29 (F): N 122.535 122.535 113.693 8.842 RESID 29 (F): HA 4.316 4.316 4.563 -0.247 RESID 29 (F): C 173.309 173.309 176.744 -3.435 RESID 29 (F): CA 56.646 56.646 58.101 -1.455 RESID 29 (F): CB 35.970 35.970 37.627 -1.657 RESID 29 (F): H 8.155 8.155 7.698 0.457 RESID 30 (V): N 118.906 118.906 123.667 -4.761 RESID 30 (V): C 172.935 172.935 175.382 -2.447 RESID 30 (V): CB 26.970 26.970 29.424 -2.454 RESID 30 (V): H 7.676 7.676 7.612 0.064 RESID 32 (V): N 118.717 118.717 120.436 -1.719 RESID 32 (V): C 174.458 174.458 177.899 -3.441 RESID 32 (V): CA 60.527 60.527 66.019 -5.492 RESID 32 (V): CB 29.298 29.298 31.362 -2.064 RESID 32 (V): H 7.651 7.651 7.563 0.088 RESID 33 (G): N 110.345 110.345 107.499 2.846 RESID 33 (G): C 172.161 172.161 176.677 -4.516 RESID 33 (G): CA 42.882 42.882 47.184 -4.302 RESID 33 (G): H 8.280 8.280 8.540 -0.260 RESID 34 (I): N 120.401 120.401 123.029 -2.628 RESID 34 (I): C 172.023 172.023 177.753 -5.730 RESID 34 (I): CB 35.007 35.007 37.838 -2.831 RESID 34 (I): H 8.186 8.186 8.238 -0.052 RESID 35 (A): N 124.525 124.525 121.312 3.213 RESID 35 (A): HA 3.791 3.791 4.119 -0.328 RESID 35 (A): C 177.792 177.792 179.563 -1.771 RESID 35 (A): CA 51.553 51.553 55.615 -4.062 RESID 35 (A): CB 15.441 15.441 17.875 -2.434 RESID 35 (A): H 8.303 8.303 8.058 0.245 RESID 36 (G): N 107.031 107.031 107.745 -0.714 RESID 36 (G): C 173.045 173.045 175.905 -2.860 RESID 36 (G): CA 43.657 43.657 47.191 -3.534 RESID 36 (G): H 8.216 8.216 8.030 0.186 RESID 37 (F): N 122.323 122.323 123.141 -0.818 RESID 37 (F): C 174.383 174.383 177.236 -2.853 RESID 37 (F): CA 58.192 58.192 61.337 -3.145 RESID 37 (F): CB 36.162 36.162 39.084 -2.922 RESID 37 (F): H 8.136 8.136 8.149 -0.013 RESID 38 (A): N 121.349 121.349 121.948 -0.599 RESID 38 (A): HA 3.855 3.855 3.927 -0.072 RESID 38 (A): C 176.706 176.706 179.465 -2.759 RESID 38 (A): CA 52.614 52.614 55.451 -2.837 RESID 38 (A): CB 15.249 15.249 17.909 -2.660 RESID 38 (A): H 8.548 8.548 8.293 0.255 RESID 39 (A): N 119.651 119.651 121.591 -1.940 RESID 39 (A): HA 4.123 4.123 4.008 0.115 RESID 39 (A): CA 51.826 51.826 55.047 -3.220 RESID 39 (A): CB 14.864 14.864 18.302 -3.438 RESID 39 (A): H 7.817 7.817 8.447 -0.630 RESID 40 (I): N 120.010 120.010 119.080 0.930 RESID 40 (I): C 175.282 175.282 178.213 -2.931 RESID 40 (I): CA 61.558 61.558 65.322 -3.764 RESID 40 (I): CB 35.264 35.264 37.512 -2.248 RESID 40 (I): H 7.678 7.678 8.411 -0.733 RESID 41 (V): N 121.134 121.134 120.017 1.117 RESID 41 (V): HA 3.469 3.469 3.642 -0.173 RESID 41 (V): C 174.825 174.825 177.859 -3.034 RESID 41 (V): CA 63.741 63.741 66.629 -2.888 RESID 41 (V): CB 29.490 29.490 31.200 -1.710 RESID 41 (V): H 7.930 7.930 8.191 -0.261 RESID 42 (A): N 121.239 121.239 122.623 -1.384 RESID 42 (A): HA 3.949 3.949 4.067 -0.118 RESID 42 (A): C 177.342 177.342 179.610 -2.268 RESID 42 (A): CA 52.371 52.371 55.407 -3.036 RESID 42 (A): CB 15.185 15.185 18.041 -2.856 RESID 42 (A): H 8.255 8.255 7.982 0.273 RESID 43 (Y): N 119.612 119.612 119.984 -0.372 RESID 43 (Y): HA 4.303 4.303 4.017 0.286 RESID 43 (Y): CA 58.253 58.253 61.691 -3.438 RESID 43 (Y): H 8.054 8.054 8.841 -0.787 RESID 44 (G): N 107.490 107.490 106.862 0.628 RESID 44 (G): C 172.495 172.495 176.112 -3.617 RESID 44 (G): CA 44.669 44.669 47.403 -2.734 RESID 44 (G): H 8.580 8.580 8.672 -0.092 RESID 45 (L): N 121.710 121.710 122.778 -1.068 RESID 45 (L): HA 3.995 3.995 4.065 -0.070 RESID 45 (L): C 176.065 176.065 178.298 -2.233 RESID 45 (L): CA 54.948 54.948 57.839 -2.891 RESID 45 (L): CB 39.306 39.306 42.115 -2.809 RESID 45 (L): H 8.597 8.597 8.025 0.572 RESID 46 (Y): N 120.296 120.296 118.854 1.442 RESID 46 (Y): CA 57.910 57.910 62.032 -4.122 RESID 46 (Y): CB 35.136 35.136 38.345 -3.209 RESID 46 (Y): H 8.083 8.083 8.389 -0.306 RESID 47 (K): N 120.538 120.538 118.834 1.704 RESID 47 (K): C 176.556 176.556 178.463 -1.907 RESID 47 (K): CA 54.554 54.554 59.034 -4.480 RESID 47 (K): CB 29.362 29.362 31.772 -2.410 RESID 47 (K): H 8.118 8.118 8.354 -0.236 RESID 48 (L): N 120.392 120.392 120.183 0.209 RESID 48 (L): C 176.151 176.151 177.415 -1.264 RESID 48 (L): CA 55.279 55.279 57.383 -2.104 RESID 48 (L): CB 39.241 39.241 42.234 -2.993 RESID 48 (L): H 8.090 8.090 7.503 0.587 RESID 49 (K): N 118.795 118.795 117.618 1.177 RESID 49 (K): HA 3.995 3.995 4.255 -0.260 RESID 49 (K): C 175.464 175.464 176.045 -0.581 RESID 49 (K): CA 55.434 55.434 56.871 -1.437 RESID 49 (K): CB 29.490 29.490 32.850 -3.361 RESID 49 (K): H 8.016 8.016 7.605 0.411 RESID 50 (S): N 114.169 114.169 118.193 -4.024 RESID 50 (S): HA 4.262 4.262 4.162 0.100 RESID 50 (S): C 172.273 172.273 175.478 -3.205 RESID 50 (S): CA 56.555 56.555 60.378 -3.823 RESID 50 (S): CB 60.540 60.540 63.628 -3.088 RESID 50 (S): H 7.709 7.709 8.551 -0.842 RESID 51 (R): N 121.428 121.428 122.385 -0.957 RESID 51 (R): HA 4.270 4.270 4.159 0.111 RESID 51 (R): C 174.261 174.261 176.117 -1.856 RESID 51 (R): CA 53.493 53.493 57.074 -3.581 RESID 51 (R): CB 27.566 27.566 28.650 -1.084 RESID 51 (R): H 7.574 7.574 8.195 -0.622 RESID 52 (G): N 108.289 108.289 111.465 -3.176 RESID 52 (G): C 171.069 171.069 172.519 -1.450 RESID 52 (G): CA 42.594 42.594 44.639 -2.045 RESID 52 (G): H 8.082 8.082 8.347 -0.265 RESID 53 (N): N 118.991 118.991 117.619 1.372 RESID 53 (N): HA 4.738 4.738 4.443 0.295 RESID 53 (N): C 172.785 172.785 173.938 -1.153 RESID 53 (N): CA 50.401 50.401 53.720 -3.319 RESID 53 (N): CB 36.162 36.162 37.771 -1.609 RESID 53 (N): H 8.219 8.219 8.275 -0.056 RESID 54 (T): N 115.734 115.734 110.530 5.204 RESID 54 (T): HA 4.196 4.196 4.471 -0.275 RESID 54 (T): C 171.744 171.744 173.841 -2.097 RESID 54 (T): CA 59.678 59.678 61.223 -1.545 RESID 54 (T): CB 66.891 66.891 70.894 -4.003 RESID 54 (T): H 8.059 8.059 7.984 0.075 RESID 55 (K): N 123.495 123.495 126.480 -2.985 RESID 55 (K): HA 4.220 4.220 4.518 -0.298 RESID 55 (K): C 173.959 173.959 174.980 -1.021 RESID 55 (K): CA 54.253 54.253 56.163 -1.910 RESID 55 (K): CB 29.875 29.875 32.466 -2.591 RESID 55 (K): H 8.303 8.303 8.492 -0.189 RESID 56 (M): N 121.473 121.473 116.688 4.785 RESID 56 (M): C 173.045 173.045 174.742 -1.697 RESID 56 (M): CA 53.129 53.129 54.861 -1.732 RESID 56 (M): CB 30.153 30.153 33.988 -3.835 RESID 56 (M): H 8.209 8.209 7.612 0.597 RESID 57 (S): N 116.897 116.897 116.646 0.251 RESID 57 (S): HA 4.413 4.413 4.597 -0.184 RESID 57 (S): CA 55.464 55.464 58.014 -2.550 RESID 57 (S): CB 60.698 60.698 64.280 -3.582 RESID 57 (S): H 7.974 7.974 8.402 -0.428 RESID 58 (I): N 122.373 122.373 121.545 0.828 RESID 58 (I): C 176.409 176.409 174.244 2.165 RESID 58 (I): CA 61.181 61.181 61.680 -0.499 RESID 58 (I): CB 35.970 35.970 37.337 -1.367 RESID 58 (I): H 8.055 8.055 8.118 -0.063 RESID 60 (L): N 121.281 121.281 122.828 -1.547 RESID 60 (L): C 176.151 176.151 177.435 -1.284 RESID 60 (L): CA 55.646 55.646 57.099 -1.452 RESID 60 (L): CB 39.370 39.370 41.194 -1.824 RESID 60 (L): H 8.104 8.104 8.393 -0.289 RESID 64 (R): N 121.168 121.168 115.144 6.024 RESID 64 (R): HA 4.241 4.241 4.309 -0.068 RESID 64 (R): CA 53.227 53.227 57.637 -4.410 RESID 64 (R): CB 29.555 29.555 30.365 -0.810 RESID 64 (R): H 8.194 8.194 8.011 0.183 RESID 65 (V): N 119.295 119.295 117.847 1.448 RESID 65 (V): HA 3.877 3.877 3.881 -0.004 RESID 65 (V): C 174.347 174.347 177.755 -3.408 RESID 65 (V): CA 62.015 62.015 64.824 -2.809 RESID 65 (V): CB 29.362 29.362 30.798 -1.436 RESID 65 (V): H 7.979 7.979 8.240 -0.261 RESID 66 (A): N 124.247 124.247 124.104 0.143 RESID 66 (A): HA 4.220 4.220 3.990 0.230 RESID 66 (A): C 177.256 177.256 179.231 -1.975 RESID 66 (A): CA 50.825 50.825 55.307 -4.482 RESID 66 (A): CB 15.762 15.762 18.012 -2.250 RESID 66 (A): H 8.008 8.008 8.220 -0.212 RESID 68 (Q): N 117.231 117.231 118.590 -1.359 RESID 68 (Q): HA 4.123 4.123 4.067 0.056 RESID 68 (Q): CA 54.888 54.888 58.547 -3.659 RESID 68 (Q): CB 29.811 29.811 28.458 1.353 RESID 68 (Q): H 8.135 8.135 7.670 0.465 RESID 69 (G): N 107.387 107.387 108.280 -0.893 RESID 69 (G): C 172.710 172.710 175.849 -3.139 RESID 69 (G): CA 43.454 43.454 47.097 -3.643 RESID 69 (G): H 8.173 8.173 8.334 -0.161 RESID 70 (F): N 121.437 121.437 123.077 -1.640 RESID 70 (F): HA 3.834 3.834 4.237 -0.403 RESID 70 (F): C 173.909 173.909 177.594 -3.685 RESID 70 (F): CA 57.222 57.222 61.403 -4.181 RESID 70 (F): CB 36.483 36.483 39.311 -2.828 RESID 70 (F): H 7.987 7.987 8.229 -0.242 RESID 71 (V): N 120.458 120.458 118.439 2.019 RESID 71 (V): HA 3.748 3.748 3.563 0.185 RESID 71 (V): C 173.909 173.909 177.980 -4.071 RESID 71 (V): CA 62.225 62.225 66.518 -4.293 RESID 71 (V): CB 29.298 29.298 31.326 -2.028 RESID 71 (V): H 7.871 7.871 8.284 -0.413 RESID 72 (V): N 121.160 121.160 120.362 0.798 RESID 72 (V): HA 3.941 3.941 3.588 0.353 RESID 72 (V): C 175.295 175.295 178.131 -2.836 RESID 72 (V): CA 62.507 62.507 67.159 -4.652 RESID 72 (V): CB 29.490 29.490 31.092 -1.602 RESID 72 (V): H 8.081 8.081 8.400 -0.320 RESID 73 (G): N 108.146 108.146 106.727 1.419 RESID 73 (G): C 173.512 173.512 175.586 -2.074 RESID 73 (G): CA 44.374 44.374 47.497 -3.123 RESID 73 (G): H 8.283 8.283 8.220 0.063 RESID 74 (A): N 121.955 121.955 124.619 -2.664 RESID 74 (A): C 176.781 176.781 179.670 -2.889 RESID 74 (A): CA 55.282 55.282 54.948 0.334 RESID 74 (A): CB 14.919 14.919 18.420 -3.501 RESID 74 (A): H 8.117 8.117 8.045 0.072 RESID 75 (M): N 117.534 117.534 117.873 -0.339 RESID 75 (M): HA 4.270 4.270 4.087 0.183 RESID 75 (M): CA 54.979 54.979 58.424 -3.445 RESID 75 (M): CB 25.641 25.641 32.050 -6.409 RESID 75 (M): H 8.167 8.167 8.442 -0.275 RESID 76 (T): N 115.495 115.495 117.145 -1.650 RESID 76 (T): C 173.959 173.959 176.731 -2.772 RESID 76 (T): CA 62.073 62.073 67.643 -5.570 RESID 76 (T): CB 66.155 66.155 68.697 -2.542 RESID 76 (T): H 7.870 7.870 8.108 -0.238 RESID 77 (V): N 120.223 120.223 119.306 0.917 RESID 77 (V): HA 3.752 3.752 3.807 -0.055 RESID 77 (V): C 175.956 175.956 177.931 -1.975 RESID 77 (V): CA 61.921 61.921 65.557 -3.636 RESID 77 (V): CB 29.234 29.234 30.034 -0.800 RESID 77 (V): H 8.030 8.030 8.131 -0.101 RESID 78 (G): N 110.572 110.572 108.228 2.344 RESID 78 (G): C 172.247 172.247 175.977 -3.730 RESID 78 (G): CA 44.117 44.117 47.311 -3.194 RESID 78 (G): H 8.236 8.236 8.188 0.048 RESID 80 (G): N 108.176 108.176 107.118 1.058 RESID 80 (G): C 172.088 172.088 176.337 -4.249 RESID 80 (G): CA 44.152 44.152 47.428 -3.276 RESID 80 (G): H 8.333 8.333 8.381 -0.048 RESID 81 (Y): N 121.820 121.820 119.005 2.815 RESID 81 (Y): HA 4.368 4.368 4.417 -0.049 RESID 81 (Y): C 174.645 174.645 176.731 -2.086 RESID 81 (Y): CA 57.920 57.920 60.306 -2.386 RESID 81 (Y): CB 35.521 35.521 38.660 -3.139 RESID 81 (Y): H 8.430 8.430 8.246 0.184 RESID 82 (S): N 115.592 115.592 113.681 1.911 RESID 82 (S): HA 4.048 4.048 4.796 -0.748 RESID 82 (S): CA 58.647 58.647 58.103 0.544 RESID 82 (S): CB 59.258 59.258 62.549 -3.291 RESID 82 (S): H 8.238 8.238 7.924 0.314 RESID 83 (M): N 120.864 120.864 120.657 0.207 RESID 83 (M): C 174.629 174.629 176.114 -1.485 RESID 83 (M): CA 53.069 53.069 56.839 -3.770 RESID 83 (M): CB 29.747 29.747 34.800 -5.053 RESID 83 (M): H 8.165 8.165 8.224 -0.059 RESID 84 (Y): N 120.529 120.529 118.287 2.242 RESID 84 (Y): CA 57.837 57.837 59.569 -1.732 RESID 84 (Y): CB 35.777 35.777 40.279 -4.502 RESID 84 (Y): H 8.073 8.073 7.984 0.089 RESID 85 (R): N 118.716 118.716 120.965 -2.249 RESID 85 (R): C 175.108 175.108 174.328 0.780 RESID 85 (R): CA 55.130 55.130 56.330 -1.200 RESID 85 (R): CB 27.373 27.373 32.533 -5.160 RESID 85 (R): H 8.040 8.040 8.206 -0.166 RESID 86 (E): N 117.656 117.656 125.468 -7.812 RESID 86 (E): HA 3.909 3.909 4.047 -0.138 RESID 86 (E): C 174.727 174.727 176.560 -1.833 RESID 86 (E): CA 54.585 54.585 57.360 -2.775 RESID 86 (E): CB 26.283 26.283 29.447 -3.164 RESID 86 (E): H 7.879 7.879 8.507 -0.628 RESID 87 (F): N 116.747 116.747 121.868 -5.121 RESID 87 (F): HA 4.391 4.391 4.294 0.097 RESID 87 (F): C 173.328 173.328 175.834 -2.506 RESID 87 (F): CA 56.677 56.677 58.453 -1.776 RESID 87 (F): CB 36.740 36.740 39.357 -2.617 RESID 87 (F): H 7.783 7.783 8.327 -0.544 RESID 88 (W): N 118.843 118.843 121.446 -2.603 RESID 88 (W): CA 55.279 55.279 57.482 -2.203 RESID 88 (W): CB 27.215 27.215 30.117 -2.902 RESID 88 (W): H 7.658 7.658 7.489 0.169 RESID 89 (A): N 123.538 123.538 122.173 1.365 RESID 89 (A): HA 4.220 4.220 4.503 -0.283 RESID 89 (A): C 174.175 174.175 175.834 -1.659 RESID 89 (A): CA 49.442 49.442 51.344 -1.902 RESID 89 (A): CB 16.211 16.211 19.432 -3.221 RESID 89 (A): H 7.504 7.504 6.981 0.523 RESID 90 (K): N 122.026 122.026 121.667 0.359 RESID 90 (K): HA 4.456 4.456 3.885 0.571 RESID 90 (K): C 171.953 171.953 174.852 -2.899 RESID 90 (K): CA 51.189 51.189 55.503 -4.314 RESID 90 (K): CB 29.426 29.426 32.351 -2.925 RESID 90 (K): H 7.772 7.772 8.127 -0.355 RESID 92 (K): N 124.096 124.096 122.986 1.110 RESID 92 (K): HA 4.348 4.348 4.040 0.308 RESID 92 (K): C 171.437 171.437 175.014 -3.577 RESID 92 (K): CA 51.110 51.110 56.446 -5.336 RESID 92 (K): CB 29.362 29.362 31.777 -2.415 RESID 92 (K): H 8.274 8.274 7.988 0.286 N HA C CA CB H RESID 4 (D): -0.563 -0.180 -1.592 -3.667 -3.867 0.420 RESID 5 (T): -0.889 -0.198 -1.316 -3.688 -2.885 -0.460 RESID 6 (G): 1.816 ----- -1.969 -3.074 ----- 0.365 RESID 7 (V): 0.555 0.483 -2.533 -3.122 0.072 -0.629 RESID 8 (S): 5.852 -0.267 -4.262 -3.080 -3.652 0.335 RESID 9 (L): 2.840 0.279 2.376 -6.669 ----- -0.131 RESID 11 (S): 1.339 0.081 -3.013 -3.045 -2.371 -0.286 RESID 13 (E): -0.378 ----- 0.396 -1.269 -6.050 0.306 RESID 17 (G): -2.463 ----- -3.807 -3.460 ----- -0.409 RESID 18 (S): -0.178 0.098 -6.123 -3.392 -2.710 -0.143 RESID 20 (L): 2.571 ----- -2.633 -3.074 -3.102 0.036 RESID 21 (I): 2.930 ----- -1.942 -1.436 -2.929 0.587 RESID 22 (R): -0.622 -0.038 -1.566 -2.247 -4.031 0.074 RESID 24 (A): 4.252 ----- -3.170 -4.823 -4.071 -0.753 RESID 29 (F): 8.842 -0.247 -3.435 -1.455 -1.657 0.457 RESID 30 (V): -4.761 ----- -2.447 ----- -2.454 0.064 RESID 32 (V): -1.719 ----- -3.441 -5.492 -2.064 0.088 RESID 33 (G): 2.846 ----- -4.516 -4.302 ----- -0.260 RESID 34 (I): -2.628 ----- -5.730 ----- -2.831 -0.052 RESID 35 (A): 3.213 -0.328 -1.771 -4.062 -2.434 0.245 RESID 36 (G): -0.714 ----- -2.860 -3.534 ----- 0.186 RESID 37 (F): -0.818 ----- -2.853 -3.145 -2.922 -0.013 RESID 38 (A): -0.599 -0.072 -2.759 -2.837 -2.660 0.255 RESID 39 (A): -1.940 0.115 ----- -3.220 -3.438 -0.630 RESID 40 (I): 0.930 ----- -2.931 -3.764 -2.248 -0.733 RESID 41 (V): 1.117 -0.173 -3.034 -2.888 -1.710 -0.261 RESID 42 (A): -1.384 -0.118 -2.268 -3.036 -2.856 0.273 RESID 43 (Y): -0.372 0.286 ----- -3.438 ----- -0.787 RESID 44 (G): 0.628 ----- -3.617 -2.734 ----- -0.092 RESID 45 (L): -1.068 -0.070 -2.233 -2.891 -2.809 0.572 RESID 46 (Y): 1.442 ----- ----- -4.122 -3.209 -0.306 RESID 47 (K): 1.704 ----- -1.907 -4.480 -2.410 -0.236 RESID 48 (L): 0.209 ----- -1.264 -2.104 -2.993 0.587 RESID 49 (K): 1.177 -0.260 -0.581 -1.437 -3.361 0.411 RESID 50 (S): -4.024 0.100 -3.205 -3.823 -3.088 -0.842 RESID 51 (R): -0.957 0.111 -1.856 -3.581 -1.084 -0.622 RESID 52 (G): -3.176 ----- -1.450 -2.045 ----- -0.265 RESID 53 (N): 1.372 0.295 -1.153 -3.319 -1.609 -0.056 RESID 54 (T): 5.204 -0.275 -2.097 -1.545 -4.003 0.075 RESID 55 (K): -2.985 -0.298 -1.021 -1.910 -2.591 -0.189 RESID 56 (M): 4.785 ----- -1.697 -1.732 -3.835 0.597 RESID 57 (S): 0.251 -0.184 ----- -2.550 -3.582 -0.428 RESID 58 (I): 0.828 ----- 2.165 -0.499 -1.367 -0.063 RESID 60 (L): -1.547 ----- -1.284 -1.452 -1.824 -0.289 RESID 64 (R): 6.024 -0.068 ----- -4.410 -0.810 0.183 RESID 65 (V): 1.448 -0.004 -3.408 -2.809 -1.436 -0.261 RESID 66 (A): 0.143 0.230 -1.975 -4.482 -2.250 -0.212 RESID 68 (Q): -1.359 0.056 ----- -3.659 1.353 0.465 RESID 69 (G): -0.893 ----- -3.139 -3.643 ----- -0.161 RESID 70 (F): -1.640 -0.403 -3.685 -4.181 -2.828 -0.242 RESID 71 (V): 2.019 0.185 -4.071 -4.293 -2.028 -0.413 RESID 72 (V): 0.798 0.353 -2.836 -4.652 -1.602 -0.320 RESID 73 (G): 1.419 ----- -2.074 -3.123 ----- 0.063 RESID 74 (A): -2.664 ----- -2.889 0.334 -3.501 0.072 RESID 75 (M): -0.339 0.183 ----- -3.445 -6.409 -0.275 RESID 76 (T): -1.650 ----- -2.772 -5.570 -2.542 -0.238 RESID 77 (V): 0.917 -0.055 -1.975 -3.636 -0.800 -0.101 RESID 78 (G): 2.344 ----- -3.730 -3.194 ----- 0.048 RESID 80 (G): 1.058 ----- -4.249 -3.276 ----- -0.048 RESID 81 (Y): 2.815 -0.049 -2.086 -2.386 -3.139 0.184 RESID 82 (S): 1.911 -0.748 ----- 0.544 -3.291 0.314 RESID 83 (M): 0.207 ----- -1.485 -3.770 -5.053 -0.059 RESID 84 (Y): 2.242 ----- ----- -1.732 -4.502 0.089 RESID 85 (R): -2.249 ----- 0.780 -1.200 -5.160 -0.166 RESID 86 (E): -7.812 -0.138 -1.833 -2.775 -3.164 -0.628 RESID 87 (F): -5.121 0.097 -2.506 -1.776 -2.617 -0.544 RESID 88 (W): -2.603 ----- ----- -2.203 -2.902 0.169 RESID 89 (A): 1.365 -0.283 -1.659 -1.902 -3.221 0.523 RESID 90 (K): 0.359 0.571 -2.899 -4.314 -2.925 -0.355 RESID 92 (K): 1.110 0.308 -3.577 -5.336 -2.415 0.286 DATA CS_STAT_INFO N RMS: 2.781 ppm Count: 71 Average Difference: -0.236 +/- 2.791 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 53 Average Difference: -0.024 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 2.789 ppm Count: 61 Average Difference: 2.364 +/- 1.493 ppm DATA CS_STAT_INFO CA RMS: 3.332 ppm Count: 69 Average Difference: 3.066 +/- 1.313 ppm DATA CS_STAT_INFO CB RMS: 3.051 ppm Count: 59 Average Difference: 2.754 +/- 1.323 ppm DATA CS_STAT_INFO HN RMS: 0.374 ppm Count: 71 Average Difference: 0.074 +/- 0.369 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.537 113.537 118.128 -4.591 RESID 3 (T): C 171.570 171.570 172.624 -1.054 RESID 3 (T): CA 59.163 59.163 62.525 -3.362 RESID 3 (T): CB 66.955 66.955 70.547 -3.592 RESID 3 (T): H 7.939 7.939 8.079 -0.140 RESID 4 (D): N 123.654 123.654 127.678 -4.024 RESID 4 (D): HA 4.638 4.638 4.806 -0.168 RESID 4 (D): C 173.571 173.571 174.980 -1.409 RESID 4 (D): CA 51.553 51.553 54.617 -3.064 RESID 4 (D): CB 38.343 38.343 41.721 -3.378 RESID 4 (D): H 8.398 8.398 8.592 -0.194 RESID 5 (T): N 113.744 113.744 119.360 -5.616 RESID 5 (T): HA 4.287 4.287 4.060 0.227 RESID 5 (T): C 172.510 172.510 174.376 -1.866 RESID 5 (T): CA 58.981 58.981 63.227 -4.245 RESID 5 (T): CB 66.609 66.609 68.272 -1.663 RESID 5 (T): H 7.989 7.989 8.647 -0.658 RESID 6 (G): N 111.570 111.570 110.096 1.474 RESID 6 (G): C 171.199 171.199 173.082 -1.883 RESID 6 (G): CA 42.276 42.276 44.502 -2.226 RESID 6 (G): H 8.257 8.257 7.998 0.259 RESID 7 (V): N 119.651 119.651 118.968 0.683 RESID 7 (V): HA 3.950 3.950 3.736 0.214 RESID 7 (V): C 172.797 172.797 175.083 -2.286 RESID 7 (V): CA 59.257 59.257 63.323 -4.066 RESID 7 (V): CB 30.196 30.196 31.407 -1.211 RESID 7 (V): H 7.812 7.812 8.258 -0.446 RESID 8 (S): N 120.560 120.560 118.282 2.278 RESID 8 (S): HA 4.151 4.151 4.703 -0.552 RESID 8 (S): C 171.074 171.074 173.840 -2.766 RESID 8 (S): CA 55.087 55.087 56.696 -1.609 RESID 8 (S): CB 60.773 60.773 64.966 -4.192 RESID 8 (S): H 8.267 8.267 7.955 0.312 RESID 9 (L): N 125.203 125.203 125.859 -0.656 RESID 9 (L): HA 4.497 4.497 4.288 0.209 RESID 9 (L): C 178.103 178.103 175.444 2.659 RESID 9 (L): CA 51.037 51.037 55.408 -4.371 RESID 9 (L): H 8.369 8.369 8.772 -0.403 RESID 11 (S): N 116.191 116.191 112.116 4.075 RESID 11 (S): HA 4.368 4.368 4.240 0.128 RESID 11 (S): C 171.547 171.547 173.637 -2.090 RESID 11 (S): CA 56.798 56.798 58.989 -2.192 RESID 11 (S): CB 61.173 61.173 62.617 -1.444 RESID 11 (S): H 8.137 8.137 7.854 0.283 RESID 13 (E): N 119.076 119.076 122.057 -2.981 RESID 13 (E): C 175.685 175.685 175.289 0.396 RESID 13 (E): CA 54.767 54.767 57.290 -2.523 RESID 13 (E): CB 24.848 24.848 29.323 -4.475 RESID 13 (E): H 8.175 8.175 8.618 -0.443 RESID 17 (G): N 107.976 107.976 113.485 -5.509 RESID 17 (G): C 172.237 172.237 175.789 -3.552 RESID 17 (G): CA 44.087 44.087 47.491 -3.404 RESID 17 (G): H 8.465 8.465 9.021 -0.556 RESID 18 (S): N 116.743 116.743 116.464 0.279 RESID 18 (S): HA 4.196 4.196 4.175 0.021 RESID 18 (S): C 170.614 170.614 176.728 -6.114 RESID 18 (S): CA 58.101 58.101 61.552 -3.451 RESID 18 (S): CB 60.283 60.283 62.690 -2.407 RESID 18 (S): H 8.171 8.171 8.228 -0.057 RESID 20 (L): N 120.650 120.650 119.028 1.622 RESID 20 (L): C 175.660 175.660 178.133 -2.473 RESID 20 (L): CA 54.767 54.767 57.716 -2.949 RESID 20 (L): CB 39.241 39.241 42.322 -3.081 RESID 20 (L): H 7.875 7.875 7.893 -0.018 RESID 21 (I): N 118.719 118.719 116.933 1.786 RESID 21 (I): C 174.739 174.739 177.042 -2.303 RESID 21 (I): CA 61.345 61.345 62.960 -1.615 RESID 21 (I): CB 34.751 34.751 38.088 -3.337 RESID 21 (I): H 7.918 7.918 7.567 0.351 RESID 22 (R): N 119.064 119.064 120.841 -1.777 RESID 22 (R): HA 3.952 3.952 4.054 -0.102 RESID 22 (R): C 176.041 176.041 176.823 -0.782 RESID 22 (R): CA 56.525 56.525 58.182 -1.657 RESID 22 (R): CB 26.136 26.136 30.345 -4.209 RESID 22 (R): H 7.718 7.718 7.710 0.008 RESID 24 (A): N 124.725 124.725 126.613 -1.888 RESID 24 (A): C 173.303 173.303 176.907 -3.604 RESID 24 (A): CA 47.884 47.884 52.847 -4.963 RESID 24 (A): CB 15.313 15.313 19.148 -3.835 RESID 24 (A): H 7.485 7.485 7.768 -0.283 RESID 29 (F): N 122.535 122.535 113.364 9.171 RESID 29 (F): HA 4.316 4.316 4.623 -0.307 RESID 29 (F): C 173.309 173.309 176.452 -3.143 RESID 29 (F): CA 56.646 56.646 58.394 -1.748 RESID 29 (F): CB 35.970 35.970 37.631 -1.661 RESID 29 (F): H 8.155 8.155 7.742 0.413 RESID 30 (V): N 118.906 118.906 123.614 -4.708 RESID 30 (V): C 172.935 172.935 175.469 -2.534 RESID 30 (V): CB 26.970 26.970 29.381 -2.411 RESID 30 (V): H 7.676 7.676 7.645 0.031 RESID 32 (V): N 118.717 118.717 119.717 -1.000 RESID 32 (V): C 174.458 174.458 177.947 -3.489 RESID 32 (V): CA 60.527 60.527 66.791 -6.264 RESID 32 (V): CB 29.298 29.298 31.354 -2.056 RESID 32 (V): H 7.651 7.651 7.709 -0.058 RESID 33 (G): N 110.345 110.345 107.956 2.389 RESID 33 (G): C 172.161 172.161 176.891 -4.730 RESID 33 (G): CA 42.882 42.882 47.285 -4.403 RESID 33 (G): H 8.280 8.280 8.718 -0.438 RESID 34 (I): N 120.401 120.401 123.304 -2.903 RESID 34 (I): C 172.023 172.023 178.149 -6.126 RESID 34 (I): CB 35.007 35.007 37.068 -2.061 RESID 34 (I): H 8.186 8.186 8.206 -0.020 RESID 35 (A): N 124.525 124.525 121.175 3.350 RESID 35 (A): HA 3.791 3.791 4.159 -0.368 RESID 35 (A): C 177.792 177.792 179.669 -1.877 RESID 35 (A): CA 51.553 51.553 55.506 -3.953 RESID 35 (A): CB 15.441 15.441 18.139 -2.698 RESID 35 (A): H 8.303 8.303 8.396 -0.093 RESID 36 (G): N 107.031 107.031 107.883 -0.852 RESID 36 (G): C 173.045 173.045 175.913 -2.868 RESID 36 (G): CA 43.657 43.657 47.141 -3.484 RESID 36 (G): H 8.216 8.216 8.043 0.173 RESID 37 (F): N 122.323 122.323 123.030 -0.707 RESID 37 (F): C 174.383 174.383 177.262 -2.879 RESID 37 (F): CA 58.192 58.192 60.879 -2.687 RESID 37 (F): CB 36.162 36.162 39.131 -2.969 RESID 37 (F): H 8.136 8.136 8.594 -0.458 RESID 38 (A): N 121.349 121.349 122.635 -1.286 RESID 38 (A): HA 3.855 3.855 4.012 -0.157 RESID 38 (A): C 176.706 176.706 179.384 -2.678 RESID 38 (A): CA 52.614 52.614 55.464 -2.850 RESID 38 (A): CB 15.249 15.249 17.935 -2.686 RESID 38 (A): H 8.548 8.548 8.280 0.268 RESID 39 (A): N 119.651 119.651 121.879 -2.228 RESID 39 (A): HA 4.123 4.123 4.078 0.045 RESID 39 (A): CA 51.826 51.826 55.096 -3.271 RESID 39 (A): CB 14.864 14.864 18.272 -3.408 RESID 39 (A): H 7.817 7.817 8.506 -0.689 RESID 40 (I): N 120.010 120.010 119.139 0.871 RESID 40 (I): C 175.282 175.282 178.161 -2.879 RESID 40 (I): CA 61.558 61.558 64.557 -2.999 RESID 40 (I): CB 35.264 35.264 36.680 -1.416 RESID 40 (I): H 7.678 7.678 8.307 -0.629 RESID 41 (V): N 121.134 121.134 119.351 1.783 RESID 41 (V): HA 3.469 3.469 3.432 0.037 RESID 41 (V): C 174.825 174.825 177.682 -2.857 RESID 41 (V): CA 63.741 63.741 67.002 -3.261 RESID 41 (V): CB 29.490 29.490 31.367 -1.877 RESID 41 (V): H 7.930 7.930 8.304 -0.374 RESID 42 (A): N 121.239 121.239 122.467 -1.228 RESID 42 (A): HA 3.949 3.949 4.028 -0.079 RESID 42 (A): C 177.342 177.342 179.589 -2.247 RESID 42 (A): CA 52.371 52.371 55.496 -3.125 RESID 42 (A): CB 15.185 15.185 18.057 -2.872 RESID 42 (A): H 8.255 8.255 7.943 0.312 RESID 43 (Y): N 119.612 119.612 119.322 0.290 RESID 43 (Y): HA 4.303 4.303 4.098 0.205 RESID 43 (Y): CA 58.253 58.253 61.061 -2.808 RESID 43 (Y): H 8.054 8.054 8.910 -0.856 RESID 44 (G): N 107.490 107.490 107.329 0.161 RESID 44 (G): C 172.495 172.495 175.967 -3.472 RESID 44 (G): CA 44.669 44.669 47.441 -2.772 RESID 44 (G): H 8.580 8.580 8.924 -0.344 RESID 45 (L): N 121.710 121.710 123.456 -1.746 RESID 45 (L): HA 3.995 3.995 3.852 0.143 RESID 45 (L): C 176.065 176.065 179.127 -3.062 RESID 45 (L): CA 54.948 54.948 59.000 -4.052 RESID 45 (L): CB 39.306 39.306 41.832 -2.526 RESID 45 (L): H 8.597 8.597 8.625 -0.028 RESID 46 (Y): N 120.296 120.296 117.811 2.485 RESID 46 (Y): CA 57.910 57.910 61.482 -3.572 RESID 46 (Y): CB 35.136 35.136 38.152 -3.016 RESID 46 (Y): H 8.083 8.083 8.176 -0.093 RESID 47 (K): N 120.538 120.538 117.223 3.315 RESID 47 (K): C 176.556 176.556 178.473 -1.917 RESID 47 (K): CA 54.554 54.554 59.157 -4.603 RESID 47 (K): CB 29.362 29.362 32.719 -3.357 RESID 47 (K): H 8.118 8.118 8.125 -0.007 RESID 48 (L): N 120.392 120.392 119.784 0.608 RESID 48 (L): C 176.151 176.151 177.498 -1.347 RESID 48 (L): CA 55.279 55.279 57.430 -2.151 RESID 48 (L): CB 39.241 39.241 42.204 -2.963 RESID 48 (L): H 8.090 8.090 8.261 -0.171 RESID 49 (K): N 118.795 118.795 119.462 -0.667 RESID 49 (K): HA 3.995 3.995 4.172 -0.177 RESID 49 (K): C 175.464 175.464 175.849 -0.385 RESID 49 (K): CA 55.434 55.434 56.936 -1.502 RESID 49 (K): CB 29.490 29.490 32.538 -3.048 RESID 49 (K): H 8.016 8.016 7.601 0.415 RESID 50 (S): N 114.169 114.169 119.826 -5.657 RESID 50 (S): HA 4.262 4.262 4.500 -0.238 RESID 50 (S): C 172.273 172.273 174.546 -2.273 RESID 50 (S): CA 56.555 56.555 58.393 -1.838 RESID 50 (S): CB 60.540 60.540 62.760 -2.220 RESID 50 (S): H 7.709 7.709 8.568 -0.859 RESID 51 (R): N 121.428 121.428 124.370 -2.942 RESID 51 (R): HA 4.270 4.270 4.408 -0.138 RESID 51 (R): C 174.261 174.261 174.795 -0.534 RESID 51 (R): CA 53.493 53.493 56.285 -2.792 RESID 51 (R): CB 27.566 27.566 30.776 -3.210 RESID 51 (R): H 7.574 7.574 8.520 -0.946 RESID 52 (G): N 108.289 108.289 110.401 -2.112 RESID 52 (G): C 171.069 171.069 172.401 -1.332 RESID 52 (G): CA 42.594 42.594 44.403 -1.809 RESID 52 (G): H 8.082 8.082 8.165 -0.083 RESID 53 (N): N 118.991 118.991 117.983 1.008 RESID 53 (N): HA 4.738 4.738 4.716 0.022 RESID 53 (N): C 172.785 172.785 174.667 -1.882 RESID 53 (N): CA 50.401 50.401 52.820 -2.419 RESID 53 (N): CB 36.162 36.162 38.901 -2.740 RESID 53 (N): H 8.219 8.219 8.351 -0.132 RESID 54 (T): N 115.734 115.734 115.745 -0.011 RESID 54 (T): HA 4.196 4.196 4.372 -0.176 RESID 54 (T): C 171.744 171.744 173.277 -1.533 RESID 54 (T): CA 59.678 59.678 62.008 -2.330 RESID 54 (T): CB 66.891 66.891 70.153 -3.262 RESID 54 (T): H 8.059 8.059 8.320 -0.261 RESID 55 (K): N 123.495 123.495 124.973 -1.478 RESID 55 (K): HA 4.220 4.220 4.536 -0.316 RESID 55 (K): C 173.959 173.959 176.542 -2.583 RESID 55 (K): CA 54.253 54.253 55.826 -1.573 RESID 55 (K): CB 29.875 29.875 33.641 -3.766 RESID 55 (K): H 8.303 8.303 8.508 -0.205 RESID 56 (M): N 121.473 121.473 119.507 1.966 RESID 56 (M): C 173.045 173.045 175.337 -2.292 RESID 56 (M): CA 53.129 53.129 56.059 -2.930 RESID 56 (M): CB 30.153 30.153 33.238 -3.085 RESID 56 (M): H 8.209 8.209 8.541 -0.332 RESID 57 (S): N 116.897 116.897 115.704 1.193 RESID 57 (S): HA 4.413 4.413 4.806 -0.393 RESID 57 (S): CA 55.464 55.464 56.812 -1.348 RESID 57 (S): CB 60.698 60.698 62.818 -2.120 RESID 57 (S): H 7.974 7.974 8.451 -0.477 RESID 58 (I): N 122.373 122.373 122.110 0.263 RESID 58 (I): C 176.409 176.409 177.189 -0.780 RESID 58 (I): CA 61.181 61.181 63.278 -2.097 RESID 58 (I): CB 35.970 35.970 38.489 -2.519 RESID 58 (I): H 8.055 8.055 8.043 0.012 RESID 60 (L): N 121.281 121.281 123.947 -2.666 RESID 60 (L): C 176.151 176.151 176.617 -0.466 RESID 60 (L): CA 55.646 55.646 55.577 0.069 RESID 60 (L): CB 39.370 39.370 43.659 -4.289 RESID 60 (L): H 8.104 8.104 8.200 -0.096 RESID 64 (R): N 121.168 121.168 118.156 3.012 RESID 64 (R): HA 4.241 4.241 3.814 0.427 RESID 64 (R): CA 53.227 53.227 59.244 -6.017 RESID 64 (R): CB 29.555 29.555 27.965 1.589 RESID 64 (R): H 8.194 8.194 8.269 -0.075 RESID 65 (V): N 119.295 119.295 119.979 -0.684 RESID 65 (V): HA 3.877 3.877 3.687 0.190 RESID 65 (V): C 174.347 174.347 177.622 -3.275 RESID 65 (V): CA 62.015 62.015 66.047 -4.032 RESID 65 (V): CB 29.362 29.362 31.207 -1.845 RESID 65 (V): H 7.979 7.979 8.560 -0.581 RESID 66 (A): N 124.247 124.247 121.219 3.028 RESID 66 (A): HA 4.220 4.220 3.884 0.336 RESID 66 (A): C 177.256 177.256 178.951 -1.695 RESID 66 (A): CA 50.825 50.825 55.152 -4.327 RESID 66 (A): CB 15.762 15.762 17.586 -1.824 RESID 66 (A): H 8.008 8.008 8.188 -0.180 RESID 68 (Q): N 117.231 117.231 118.300 -1.069 RESID 68 (Q): HA 4.123 4.123 4.105 0.018 RESID 68 (Q): CA 54.888 54.888 58.349 -3.461 RESID 68 (Q): CB 29.811 29.811 28.446 1.365 RESID 68 (Q): H 8.135 8.135 8.176 -0.041 RESID 69 (G): N 107.387 107.387 108.481 -1.094 RESID 69 (G): C 172.710 172.710 176.447 -3.737 RESID 69 (G): CA 43.454 43.454 47.202 -3.748 RESID 69 (G): H 8.173 8.173 8.371 -0.198 RESID 70 (F): N 121.437 121.437 122.459 -1.022 RESID 70 (F): HA 3.834 3.834 4.231 -0.397 RESID 70 (F): C 173.909 173.909 177.779 -3.870 RESID 70 (F): CA 57.222 57.222 61.599 -4.377 RESID 70 (F): CB 36.483 36.483 39.063 -2.580 RESID 70 (F): H 7.987 7.987 8.316 -0.329 RESID 71 (V): N 120.458 120.458 119.150 1.308 RESID 71 (V): HA 3.748 3.748 3.588 0.160 RESID 71 (V): C 173.909 173.909 177.625 -3.716 RESID 71 (V): CA 62.225 62.225 67.730 -5.505 RESID 71 (V): CB 29.298 29.298 31.727 -2.429 RESID 71 (V): H 7.871 7.871 8.266 -0.395 RESID 72 (V): N 121.160 121.160 120.270 0.890 RESID 72 (V): HA 3.941 3.941 3.488 0.453 RESID 72 (V): C 175.295 175.295 177.826 -2.531 RESID 72 (V): CA 62.507 62.507 67.631 -5.124 RESID 72 (V): CB 29.490 29.490 31.511 -2.021 RESID 72 (V): H 8.081 8.081 8.508 -0.427 RESID 73 (G): N 108.146 108.146 106.768 1.378 RESID 73 (G): C 173.512 173.512 175.314 -1.802 RESID 73 (G): CA 44.374 44.374 47.201 -2.827 RESID 73 (G): H 8.283 8.283 8.100 0.183 RESID 74 (A): N 121.955 121.955 124.972 -3.017 RESID 74 (A): C 176.781 176.781 179.788 -3.007 RESID 74 (A): CA 55.282 55.282 55.199 0.083 RESID 74 (A): CB 14.919 14.919 18.232 -3.313 RESID 74 (A): H 8.117 8.117 8.039 0.078 RESID 75 (M): N 117.534 117.534 117.724 -0.190 RESID 75 (M): HA 4.270 4.270 3.981 0.289 RESID 75 (M): CA 54.979 54.979 59.469 -4.490 RESID 75 (M): CB 25.641 25.641 32.306 -6.665 RESID 75 (M): H 8.167 8.167 8.686 -0.519 RESID 76 (T): N 115.495 115.495 116.753 -1.258 RESID 76 (T): C 173.959 173.959 176.644 -2.685 RESID 76 (T): CA 62.073 62.073 67.255 -5.182 RESID 76 (T): CB 66.155 66.155 68.368 -2.212 RESID 76 (T): H 7.870 7.870 8.483 -0.613 RESID 77 (V): N 120.223 120.223 120.669 -0.446 RESID 77 (V): HA 3.752 3.752 3.710 0.042 RESID 77 (V): C 175.956 175.956 178.090 -2.134 RESID 77 (V): CA 61.921 61.921 66.563 -4.642 RESID 77 (V): CB 29.234 29.234 31.133 -1.899 RESID 77 (V): H 8.030 8.030 8.177 -0.147 RESID 78 (G): N 110.572 110.572 107.503 3.069 RESID 78 (G): C 172.247 172.247 176.065 -3.818 RESID 78 (G): CA 44.117 44.117 47.328 -3.211 RESID 78 (G): H 8.236 8.236 8.088 0.148 RESID 80 (G): N 108.176 108.176 107.011 1.165 RESID 80 (G): C 172.088 172.088 174.943 -2.855 RESID 80 (G): CA 44.152 44.152 46.631 -2.479 RESID 80 (G): H 8.333 8.333 8.214 0.119 RESID 81 (Y): N 121.820 121.820 118.233 3.587 RESID 81 (Y): HA 4.368 4.368 4.172 0.196 RESID 81 (Y): C 174.645 174.645 175.247 -0.602 RESID 81 (Y): CA 57.920 57.920 58.519 -0.599 RESID 81 (Y): CB 35.521 35.521 39.286 -3.765 RESID 81 (Y): H 8.430 8.430 7.561 0.869 RESID 82 (S): N 115.592 115.592 115.964 -0.372 RESID 82 (S): HA 4.048 4.048 4.033 0.015 RESID 82 (S): CA 58.647 58.647 58.441 0.207 RESID 82 (S): CB 59.258 59.258 61.858 -2.599 RESID 82 (S): H 8.238 8.238 7.678 0.560 RESID 83 (M): N 120.864 120.864 119.278 1.586 RESID 83 (M): C 174.629 174.629 175.346 -0.717 RESID 83 (M): CA 53.069 53.069 56.447 -3.378 RESID 83 (M): CB 29.747 29.747 32.943 -3.196 RESID 83 (M): H 8.165 8.165 7.886 0.279 RESID 84 (Y): N 120.529 120.529 121.873 -1.344 RESID 84 (Y): CA 57.837 57.837 59.944 -2.107 RESID 84 (Y): CB 35.777 35.777 38.103 -2.326 RESID 84 (Y): H 8.073 8.073 8.257 -0.184 RESID 85 (R): N 118.716 118.716 123.747 -5.031 RESID 85 (R): C 175.108 175.108 175.267 -0.159 RESID 85 (R): CA 55.130 55.130 56.084 -0.954 RESID 85 (R): CB 27.373 27.373 31.828 -4.455 RESID 85 (R): H 8.040 8.040 8.493 -0.453 RESID 86 (E): N 117.656 117.656 120.247 -2.591 RESID 86 (E): HA 3.909 3.909 4.233 -0.324 RESID 86 (E): C 174.727 174.727 175.094 -0.367 RESID 86 (E): CA 54.585 54.585 57.229 -2.644 RESID 86 (E): CB 26.283 26.283 29.013 -2.730 RESID 86 (E): H 7.879 7.879 8.661 -0.782 RESID 87 (F): N 116.747 116.747 124.865 -8.118 RESID 87 (F): HA 4.391 4.391 4.610 -0.219 RESID 87 (F): C 173.328 173.328 173.697 -0.369 RESID 87 (F): CA 56.677 56.677 57.261 -0.584 RESID 87 (F): CB 36.740 36.740 39.800 -3.060 RESID 87 (F): H 7.783 7.783 8.337 -0.554 RESID 88 (W): N 118.843 118.843 127.219 -8.376 RESID 88 (W): CA 55.279 55.279 55.672 -0.393 RESID 88 (W): CB 27.215 27.215 31.314 -4.099 RESID 88 (W): H 7.658 7.658 7.916 -0.258 RESID 89 (A): N 123.538 123.538 125.147 -1.609 RESID 89 (A): HA 4.220 4.220 4.302 -0.082 RESID 89 (A): C 174.175 174.175 176.342 -2.167 RESID 89 (A): CA 49.442 49.442 52.355 -2.913 RESID 89 (A): CB 16.211 16.211 19.274 -3.063 RESID 89 (A): H 7.504 7.504 8.341 -0.837 RESID 90 (K): N 122.026 122.026 119.609 2.417 RESID 90 (K): HA 4.456 4.456 4.182 0.274 RESID 90 (K): C 171.953 171.953 174.996 -3.043 RESID 90 (K): CA 51.189 51.189 55.980 -4.791 RESID 90 (K): CB 29.426 29.426 32.118 -2.692 RESID 90 (K): H 7.772 7.772 8.270 -0.498 RESID 92 (K): N 124.096 124.096 120.410 3.686 RESID 92 (K): HA 4.348 4.348 4.205 0.143 RESID 92 (K): C 171.437 171.437 175.092 -3.655 RESID 92 (K): CA 51.110 51.110 55.952 -4.842 RESID 92 (K): CB 29.362 29.362 32.518 -3.156 RESID 92 (K): H 8.274 8.274 8.303 -0.029 N HA C CA CB H RESID 4 (D): -4.024 -0.168 -1.409 -3.064 -3.378 -0.194 RESID 5 (T): -5.616 0.227 -1.866 -4.245 -1.663 -0.658 RESID 6 (G): 1.474 ----- -1.883 -2.226 ----- 0.259 RESID 7 (V): 0.683 0.214 -2.286 -4.066 -1.211 -0.446 RESID 8 (S): 2.278 -0.552 -2.766 -1.609 -4.192 0.312 RESID 9 (L): -0.656 0.209 2.659 -4.371 ----- -0.403 RESID 11 (S): 4.075 0.128 -2.090 -2.192 -1.444 0.283 RESID 13 (E): -2.981 ----- 0.396 -2.523 -4.475 -0.443 RESID 17 (G): -5.509 ----- -3.552 -3.404 ----- -0.556 RESID 18 (S): 0.279 0.021 -6.114 -3.451 -2.407 -0.057 RESID 20 (L): 1.622 ----- -2.473 -2.949 -3.081 -0.018 RESID 21 (I): 1.786 ----- -2.303 -1.615 -3.337 0.351 RESID 22 (R): -1.777 -0.102 -0.782 -1.657 -4.209 0.008 RESID 24 (A): -1.888 ----- -3.604 -4.963 -3.835 -0.283 RESID 29 (F): 9.171 -0.307 -3.143 -1.748 -1.661 0.413 RESID 30 (V): -4.708 ----- -2.534 ----- -2.411 0.031 RESID 32 (V): -1.000 ----- -3.489 -6.264 -2.056 -0.058 RESID 33 (G): 2.389 ----- -4.730 -4.403 ----- -0.438 RESID 34 (I): -2.903 ----- -6.126 ----- -2.061 -0.020 RESID 35 (A): 3.350 -0.368 -1.877 -3.953 -2.698 -0.093 RESID 36 (G): -0.852 ----- -2.868 -3.484 ----- 0.173 RESID 37 (F): -0.707 ----- -2.879 -2.687 -2.969 -0.458 RESID 38 (A): -1.286 -0.157 -2.678 -2.850 -2.686 0.268 RESID 39 (A): -2.228 0.045 ----- -3.271 -3.408 -0.689 RESID 40 (I): 0.871 ----- -2.879 -2.999 -1.416 -0.629 RESID 41 (V): 1.783 0.037 -2.857 -3.261 -1.877 -0.374 RESID 42 (A): -1.228 -0.079 -2.247 -3.125 -2.872 0.312 RESID 43 (Y): 0.290 0.205 ----- -2.808 ----- -0.856 RESID 44 (G): 0.161 ----- -3.472 -2.772 ----- -0.344 RESID 45 (L): -1.746 0.143 -3.062 -4.052 -2.526 -0.028 RESID 46 (Y): 2.485 ----- ----- -3.572 -3.016 -0.093 RESID 47 (K): 3.315 ----- -1.917 -4.603 -3.357 -0.007 RESID 48 (L): 0.608 ----- -1.347 -2.151 -2.963 -0.171 RESID 49 (K): -0.667 -0.177 -0.385 -1.502 -3.048 0.415 RESID 50 (S): -5.657 -0.238 -2.273 -1.838 -2.220 -0.859 RESID 51 (R): -2.942 -0.138 -0.534 -2.792 -3.210 -0.946 RESID 52 (G): -2.112 ----- -1.332 -1.809 ----- -0.083 RESID 53 (N): 1.008 0.022 -1.882 -2.419 -2.740 -0.132 RESID 54 (T): -0.011 -0.176 -1.533 -2.330 -3.262 -0.261 RESID 55 (K): -1.478 -0.316 -2.583 -1.573 -3.766 -0.205 RESID 56 (M): 1.966 ----- -2.292 -2.930 -3.085 -0.332 RESID 57 (S): 1.193 -0.393 ----- -1.348 -2.120 -0.477 RESID 58 (I): 0.263 ----- -0.780 -2.097 -2.519 0.012 RESID 60 (L): -2.666 ----- -0.466 0.069 -4.289 -0.096 RESID 64 (R): 3.012 0.427 ----- -6.017 1.589 -0.075 RESID 65 (V): -0.684 0.190 -3.275 -4.032 -1.845 -0.581 RESID 66 (A): 3.028 0.336 -1.695 -4.327 -1.824 -0.180 RESID 68 (Q): -1.069 0.018 ----- -3.461 1.365 -0.041 RESID 69 (G): -1.094 ----- -3.737 -3.748 ----- -0.198 RESID 70 (F): -1.022 -0.397 -3.870 -4.377 -2.580 -0.329 RESID 71 (V): 1.308 0.160 -3.716 -5.505 -2.429 -0.395 RESID 72 (V): 0.890 0.453 -2.531 -5.124 -2.021 -0.427 RESID 73 (G): 1.378 ----- -1.802 -2.827 ----- 0.183 RESID 74 (A): -3.017 ----- -3.007 0.083 -3.313 0.078 RESID 75 (M): -0.190 0.289 ----- -4.490 -6.665 -0.519 RESID 76 (T): -1.258 ----- -2.685 -5.182 -2.212 -0.613 RESID 77 (V): -0.446 0.042 -2.134 -4.642 -1.899 -0.147 RESID 78 (G): 3.069 ----- -3.818 -3.211 ----- 0.148 RESID 80 (G): 1.165 ----- -2.855 -2.479 ----- 0.119 RESID 81 (Y): 3.587 0.196 -0.602 -0.599 -3.765 0.869 RESID 82 (S): -0.372 0.015 ----- 0.207 -2.599 0.560 RESID 83 (M): 1.586 ----- -0.717 -3.378 -3.196 0.279 RESID 84 (Y): -1.344 ----- ----- -2.107 -2.326 -0.184 RESID 85 (R): -5.031 ----- -0.159 -0.954 -4.455 -0.453 RESID 86 (E): -2.591 -0.324 -0.367 -2.644 -2.730 -0.782 RESID 87 (F): -8.118 -0.219 -0.369 -0.584 -3.060 -0.554 RESID 88 (W): -8.376 ----- ----- -0.393 -4.099 -0.258 RESID 89 (A): -1.609 -0.082 -2.167 -2.913 -3.063 -0.837 RESID 90 (K): 2.417 0.274 -3.043 -4.791 -2.692 -0.498 RESID 92 (K): 3.686 0.143 -3.655 -4.842 -3.156 -0.029 DATA CS_STAT_INFO N RMS: 2.976 ppm Count: 71 Average Difference: 0.412 +/- 2.969 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 53 Average Difference: -0.072 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 2.679 ppm Count: 61 Average Difference: 2.254 +/- 1.459 ppm DATA CS_STAT_INFO CA RMS: 3.322 ppm Count: 69 Average Difference: 2.994 +/- 1.449 ppm DATA CS_STAT_INFO CB RMS: 3.003 ppm Count: 59 Average Difference: 2.746 +/- 1.226 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 71 Average Difference: 0.181 +/- 0.366 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.537 113.537 117.332 -3.795 RESID 3 (T): C 171.570 171.570 173.357 -1.787 RESID 3 (T): CA 59.163 59.163 61.069 -1.907 RESID 3 (T): CB 66.955 66.955 69.648 -2.693 RESID 3 (T): H 7.939 7.939 7.768 0.171 RESID 4 (D): N 123.654 123.654 126.345 -2.691 RESID 4 (D): HA 4.638 4.638 4.888 -0.250 RESID 4 (D): C 173.571 173.571 174.905 -1.334 RESID 4 (D): CA 51.553 51.553 54.534 -2.981 RESID 4 (D): CB 38.343 38.343 40.933 -2.590 RESID 4 (D): H 8.398 8.398 8.535 -0.137 RESID 5 (T): N 113.744 113.744 116.983 -3.239 RESID 5 (T): HA 4.287 4.287 4.330 -0.043 RESID 5 (T): C 172.510 172.510 174.552 -2.042 RESID 5 (T): CA 58.981 58.981 62.175 -3.194 RESID 5 (T): CB 66.609 66.609 69.243 -2.634 RESID 5 (T): H 7.989 7.989 8.268 -0.279 RESID 6 (G): N 111.570 111.570 116.209 -4.639 RESID 6 (G): C 171.199 171.199 174.366 -3.167 RESID 6 (G): CA 42.276 42.276 44.758 -2.482 RESID 6 (G): H 8.257 8.257 8.540 -0.283 RESID 7 (V): N 119.651 119.651 120.502 -0.851 RESID 7 (V): HA 3.950 3.950 3.804 0.146 RESID 7 (V): C 172.797 172.797 176.462 -3.665 RESID 7 (V): CA 59.257 59.257 63.026 -3.769 RESID 7 (V): CB 30.196 30.196 31.678 -1.482 RESID 7 (V): H 7.812 7.812 8.399 -0.587 RESID 8 (S): N 120.560 120.560 119.967 0.593 RESID 8 (S): HA 4.151 4.151 4.312 -0.161 RESID 8 (S): C 171.074 171.074 174.861 -3.787 RESID 8 (S): CA 55.087 55.087 58.092 -3.005 RESID 8 (S): CB 60.773 60.773 64.122 -3.349 RESID 8 (S): H 8.267 8.267 8.265 0.002 RESID 9 (L): N 125.203 125.203 121.527 3.676 RESID 9 (L): HA 4.497 4.497 4.163 0.334 RESID 9 (L): C 178.103 178.103 174.933 3.170 RESID 9 (L): CA 51.037 51.037 53.997 -2.960 RESID 9 (L): H 8.369 8.369 8.295 0.074 RESID 11 (S): N 116.191 116.191 114.071 2.120 RESID 11 (S): HA 4.368 4.368 4.513 -0.145 RESID 11 (S): C 171.547 171.547 173.271 -1.724 RESID 11 (S): CA 56.798 56.798 58.182 -1.384 RESID 11 (S): CB 61.173 61.173 63.516 -2.343 RESID 11 (S): H 8.137 8.137 8.015 0.122 RESID 13 (E): N 119.076 119.076 122.912 -3.836 RESID 13 (E): C 175.685 175.685 175.263 0.422 RESID 13 (E): CA 54.767 54.767 56.316 -1.549 RESID 13 (E): CB 24.848 24.848 30.255 -5.407 RESID 13 (E): H 8.175 8.175 8.293 -0.118 RESID 17 (G): N 107.976 107.976 108.994 -1.018 RESID 17 (G): C 172.237 172.237 175.614 -3.377 RESID 17 (G): CA 44.087 44.087 47.441 -3.353 RESID 17 (G): H 8.465 8.465 8.883 -0.418 RESID 18 (S): N 116.743 116.743 116.506 0.237 RESID 18 (S): HA 4.196 4.196 3.997 0.199 RESID 18 (S): C 170.614 170.614 176.654 -6.040 RESID 18 (S): CA 58.101 58.101 61.309 -3.208 RESID 18 (S): CB 60.283 60.283 62.584 -2.301 RESID 18 (S): H 8.171 8.171 8.234 -0.063 RESID 20 (L): N 120.650 120.650 119.002 1.648 RESID 20 (L): C 175.660 175.660 178.084 -2.424 RESID 20 (L): CA 54.767 54.767 57.296 -2.529 RESID 20 (L): CB 39.241 39.241 41.443 -2.202 RESID 20 (L): H 7.875 7.875 8.026 -0.151 RESID 21 (I): N 118.719 118.719 116.629 2.090 RESID 21 (I): C 174.739 174.739 176.163 -1.424 RESID 21 (I): CA 61.345 61.345 60.807 0.538 RESID 21 (I): CB 34.751 34.751 37.974 -3.223 RESID 21 (I): H 7.918 7.918 7.466 0.452 RESID 22 (R): N 119.064 119.064 122.128 -3.064 RESID 22 (R): HA 3.952 3.952 4.118 -0.166 RESID 22 (R): C 176.041 176.041 175.278 0.763 RESID 22 (R): CA 56.525 56.525 57.358 -0.833 RESID 22 (R): CB 26.136 26.136 29.149 -3.013 RESID 22 (R): H 7.718 7.718 7.539 0.179 RESID 24 (A): N 124.725 124.725 123.687 1.038 RESID 24 (A): C 173.303 173.303 177.618 -4.315 RESID 24 (A): CA 47.884 47.884 52.062 -4.178 RESID 24 (A): CB 15.313 15.313 18.918 -3.605 RESID 24 (A): H 7.485 7.485 8.294 -0.809 RESID 29 (F): N 122.535 122.535 119.664 2.871 RESID 29 (F): HA 4.316 4.316 4.472 -0.156 RESID 29 (F): C 173.309 173.309 177.541 -4.232 RESID 29 (F): CA 56.646 56.646 58.521 -1.875 RESID 29 (F): CB 35.970 35.970 38.902 -2.932 RESID 29 (F): H 8.155 8.155 8.629 -0.474 RESID 30 (V): N 118.906 118.906 122.047 -3.141 RESID 30 (V): C 172.935 172.935 175.421 -2.486 RESID 30 (V): CB 26.970 26.970 29.769 -2.799 RESID 30 (V): H 7.676 7.676 8.212 -0.536 RESID 32 (V): N 118.717 118.717 119.627 -0.910 RESID 32 (V): C 174.458 174.458 177.506 -3.048 RESID 32 (V): CA 60.527 60.527 66.107 -5.580 RESID 32 (V): CB 29.298 29.298 31.445 -2.147 RESID 32 (V): H 7.651 7.651 7.504 0.147 RESID 33 (G): N 110.345 110.345 107.856 2.489 RESID 33 (G): C 172.161 172.161 176.604 -4.443 RESID 33 (G): CA 42.882 42.882 47.220 -4.338 RESID 33 (G): H 8.280 8.280 8.495 -0.215 RESID 34 (I): N 120.401 120.401 122.802 -2.401 RESID 34 (I): C 172.023 172.023 178.032 -6.009 RESID 34 (I): CB 35.007 35.007 36.863 -1.856 RESID 34 (I): H 8.186 8.186 8.182 0.004 RESID 35 (A): N 124.525 124.525 121.171 3.354 RESID 35 (A): HA 3.791 3.791 4.150 -0.359 RESID 35 (A): C 177.792 177.792 179.696 -1.904 RESID 35 (A): CA 51.553 51.553 55.553 -4.000 RESID 35 (A): CB 15.441 15.441 18.082 -2.641 RESID 35 (A): H 8.303 8.303 8.113 0.190 RESID 36 (G): N 107.031 107.031 107.857 -0.826 RESID 36 (G): C 173.045 173.045 176.239 -3.194 RESID 36 (G): CA 43.657 43.657 47.281 -3.624 RESID 36 (G): H 8.216 8.216 8.002 0.214 RESID 37 (F): N 122.323 122.323 123.042 -0.719 RESID 37 (F): C 174.383 174.383 177.132 -2.749 RESID 37 (F): CA 58.192 58.192 61.031 -2.839 RESID 37 (F): CB 36.162 36.162 39.032 -2.870 RESID 37 (F): H 8.136 8.136 8.269 -0.133 RESID 38 (A): N 121.349 121.349 121.804 -0.455 RESID 38 (A): HA 3.855 3.855 3.853 0.002 RESID 38 (A): C 176.706 176.706 179.535 -2.829 RESID 38 (A): CA 52.614 52.614 55.484 -2.870 RESID 38 (A): CB 15.249 15.249 17.906 -2.657 RESID 38 (A): H 8.548 8.548 8.338 0.210 RESID 39 (A): N 119.651 119.651 121.181 -1.530 RESID 39 (A): HA 4.123 4.123 4.103 0.020 RESID 39 (A): CA 51.826 51.826 54.943 -3.117 RESID 39 (A): CB 14.864 14.864 18.384 -3.521 RESID 39 (A): H 7.817 7.817 8.420 -0.603 RESID 40 (I): N 120.010 120.010 119.140 0.870 RESID 40 (I): C 175.282 175.282 178.507 -3.225 RESID 40 (I): CA 61.558 61.558 65.276 -3.718 RESID 40 (I): CB 35.264 35.264 37.778 -2.514 RESID 40 (I): H 7.678 7.678 8.172 -0.494 RESID 41 (V): N 121.134 121.134 119.438 1.696 RESID 41 (V): HA 3.469 3.469 3.462 0.007 RESID 41 (V): C 174.825 174.825 177.303 -2.478 RESID 41 (V): CA 63.741 63.741 67.225 -3.484 RESID 41 (V): CB 29.490 29.490 31.487 -1.997 RESID 41 (V): H 7.930 7.930 8.161 -0.231 RESID 42 (A): N 121.239 121.239 122.480 -1.241 RESID 42 (A): HA 3.949 3.949 3.962 -0.013 RESID 42 (A): C 177.342 177.342 179.587 -2.245 RESID 42 (A): CA 52.371 52.371 55.327 -2.956 RESID 42 (A): CB 15.185 15.185 17.928 -2.743 RESID 42 (A): H 8.255 8.255 7.871 0.384 RESID 43 (Y): N 119.612 119.612 118.629 0.983 RESID 43 (Y): HA 4.303 4.303 4.038 0.265 RESID 43 (Y): CA 58.253 58.253 61.869 -3.616 RESID 43 (Y): H 8.054 8.054 8.837 -0.783 RESID 44 (G): N 107.490 107.490 107.999 -0.509 RESID 44 (G): C 172.495 172.495 176.453 -3.958 RESID 44 (G): CA 44.669 44.669 47.462 -2.793 RESID 44 (G): H 8.580 8.580 8.573 0.007 RESID 45 (L): N 121.710 121.710 122.698 -0.988 RESID 45 (L): HA 3.995 3.995 4.022 -0.028 RESID 45 (L): C 176.065 176.065 178.866 -2.801 RESID 45 (L): CA 54.948 54.948 57.770 -2.822 RESID 45 (L): CB 39.306 39.306 40.917 -1.611 RESID 45 (L): H 8.597 8.597 8.361 0.236 RESID 46 (Y): N 120.296 120.296 119.412 0.884 RESID 46 (Y): CA 57.910 57.910 61.633 -3.723 RESID 46 (Y): CB 35.136 35.136 38.644 -3.508 RESID 46 (Y): H 8.083 8.083 8.192 -0.109 RESID 47 (K): N 120.538 120.538 118.370 2.168 RESID 47 (K): C 176.556 176.556 178.887 -2.331 RESID 47 (K): CA 54.554 54.554 59.088 -4.534 RESID 47 (K): CB 29.362 29.362 32.690 -3.328 RESID 47 (K): H 8.118 8.118 8.304 -0.186 RESID 48 (L): N 120.392 120.392 118.487 1.905 RESID 48 (L): C 176.151 176.151 178.125 -1.974 RESID 48 (L): CA 55.279 55.279 58.103 -2.824 RESID 48 (L): CB 39.241 39.241 42.341 -3.100 RESID 48 (L): H 8.090 8.090 8.328 -0.238 RESID 49 (K): N 118.795 118.795 116.414 2.381 RESID 49 (K): HA 3.995 3.995 3.941 0.054 RESID 49 (K): C 175.464 175.464 175.908 -0.444 RESID 49 (K): CA 55.434 55.434 57.555 -2.121 RESID 49 (K): CB 29.490 29.490 32.231 -2.741 RESID 49 (K): H 8.016 8.016 7.452 0.564 RESID 50 (S): N 114.169 114.169 115.066 -0.897 RESID 50 (S): HA 4.262 4.262 4.498 -0.236 RESID 50 (S): C 172.273 172.273 173.862 -1.589 RESID 50 (S): CA 56.555 56.555 59.297 -2.743 RESID 50 (S): CB 60.540 60.540 64.785 -4.245 RESID 50 (S): H 7.709 7.709 8.492 -0.783 RESID 51 (R): N 121.428 121.428 119.261 2.167 RESID 51 (R): HA 4.270 4.270 4.443 -0.173 RESID 51 (R): C 174.261 174.261 174.905 -0.644 RESID 51 (R): CA 53.493 53.493 55.941 -2.448 RESID 51 (R): CB 27.566 27.566 31.205 -3.639 RESID 51 (R): H 7.574 7.574 7.604 -0.030 RESID 52 (G): N 108.289 108.289 113.165 -4.876 RESID 52 (G): C 171.069 171.069 172.973 -1.904 RESID 52 (G): CA 42.594 42.594 45.925 -3.331 RESID 52 (G): H 8.082 8.082 8.484 -0.402 RESID 53 (N): N 118.991 118.991 119.596 -0.605 RESID 53 (N): HA 4.738 4.738 4.768 -0.030 RESID 53 (N): C 172.785 172.785 175.927 -3.142 RESID 53 (N): CA 50.401 50.401 54.207 -3.806 RESID 53 (N): CB 36.162 36.162 38.523 -2.361 RESID 53 (N): H 8.219 8.219 8.470 -0.251 RESID 54 (T): N 115.734 115.734 114.006 1.728 RESID 54 (T): HA 4.196 4.196 4.390 -0.194 RESID 54 (T): C 171.744 171.744 173.634 -1.890 RESID 54 (T): CA 59.678 59.678 61.633 -1.955 RESID 54 (T): CB 66.891 66.891 69.893 -3.002 RESID 54 (T): H 8.059 8.059 7.880 0.179 RESID 55 (K): N 123.495 123.495 120.034 3.461 RESID 55 (K): HA 4.220 4.220 4.479 -0.259 RESID 55 (K): C 173.959 173.959 174.836 -0.877 RESID 55 (K): CA 54.253 54.253 56.373 -2.120 RESID 55 (K): CB 29.875 29.875 34.968 -5.093 RESID 55 (K): H 8.303 8.303 8.295 0.008 RESID 56 (M): N 121.473 121.473 122.523 -1.050 RESID 56 (M): C 173.045 173.045 174.144 -1.099 RESID 56 (M): CA 53.129 53.129 56.018 -2.889 RESID 56 (M): CB 30.153 30.153 34.242 -4.089 RESID 56 (M): H 8.209 8.209 8.444 -0.235 RESID 57 (S): N 116.897 116.897 115.572 1.325 RESID 57 (S): HA 4.413 4.413 4.634 -0.221 RESID 57 (S): CA 55.464 55.464 58.411 -2.947 RESID 57 (S): CB 60.698 60.698 65.364 -4.666 RESID 57 (S): H 7.974 7.974 8.525 -0.551 RESID 58 (I): N 122.373 122.373 119.496 2.877 RESID 58 (I): C 176.409 176.409 175.256 1.153 RESID 58 (I): CA 61.181 61.181 61.692 -0.511 RESID 58 (I): CB 35.970 35.970 37.827 -1.857 RESID 58 (I): H 8.055 8.055 7.861 0.194 RESID 60 (L): N 121.281 121.281 120.453 0.828 RESID 60 (L): C 176.151 176.151 176.904 -0.753 RESID 60 (L): CA 55.646 55.646 55.605 0.041 RESID 60 (L): CB 39.370 39.370 42.493 -3.123 RESID 60 (L): H 8.104 8.104 7.780 0.324 RESID 64 (R): N 121.168 121.168 121.863 -0.695 RESID 64 (R): HA 4.241 4.241 4.381 -0.140 RESID 64 (R): CA 53.227 53.227 57.071 -3.844 RESID 64 (R): CB 29.555 29.555 32.274 -2.719 RESID 64 (R): H 8.194 8.194 8.114 0.080 RESID 65 (V): N 119.295 119.295 121.669 -2.374 RESID 65 (V): HA 3.877 3.877 3.780 0.097 RESID 65 (V): C 174.347 174.347 177.417 -3.070 RESID 65 (V): CA 62.015 62.015 66.002 -3.987 RESID 65 (V): CB 29.362 29.362 31.807 -2.445 RESID 65 (V): H 7.979 7.979 8.239 -0.260 RESID 66 (A): N 124.247 124.247 122.713 1.534 RESID 66 (A): HA 4.220 4.220 3.940 0.280 RESID 66 (A): C 177.256 177.256 178.883 -1.627 RESID 66 (A): CA 50.825 50.825 55.537 -4.712 RESID 66 (A): CB 15.762 15.762 18.008 -2.246 RESID 66 (A): H 8.008 8.008 7.887 0.121 RESID 68 (Q): N 117.231 117.231 118.994 -1.763 RESID 68 (Q): HA 4.123 4.123 4.074 0.049 RESID 68 (Q): CA 54.888 54.888 59.215 -4.327 RESID 68 (Q): CB 29.811 29.811 28.353 1.458 RESID 68 (Q): H 8.135 8.135 7.714 0.421 RESID 69 (G): N 107.387 107.387 108.560 -1.173 RESID 69 (G): C 172.710 172.710 175.988 -3.278 RESID 69 (G): CA 43.454 43.454 47.106 -3.652 RESID 69 (G): H 8.173 8.173 8.426 -0.253 RESID 70 (F): N 121.437 121.437 123.032 -1.595 RESID 70 (F): HA 3.834 3.834 4.184 -0.350 RESID 70 (F): C 173.909 173.909 177.645 -3.736 RESID 70 (F): CA 57.222 57.222 61.782 -4.561 RESID 70 (F): CB 36.483 36.483 39.401 -2.918 RESID 70 (F): H 7.987 7.987 8.318 -0.331 RESID 71 (V): N 120.458 120.458 118.973 1.485 RESID 71 (V): HA 3.748 3.748 3.556 0.192 RESID 71 (V): C 173.909 173.909 177.786 -3.877 RESID 71 (V): CA 62.225 62.225 67.592 -5.367 RESID 71 (V): CB 29.298 29.298 31.812 -2.514 RESID 71 (V): H 7.871 7.871 8.251 -0.380 RESID 72 (V): N 121.160 121.160 119.787 1.373 RESID 72 (V): HA 3.941 3.941 3.521 0.420 RESID 72 (V): C 175.295 175.295 178.038 -2.743 RESID 72 (V): CA 62.507 62.507 67.010 -4.503 RESID 72 (V): CB 29.490 29.490 31.080 -1.590 RESID 72 (V): H 8.081 8.081 8.384 -0.303 RESID 73 (G): N 108.146 108.146 106.384 1.762 RESID 73 (G): C 173.512 173.512 175.411 -1.899 RESID 73 (G): CA 44.374 44.374 47.180 -2.806 RESID 73 (G): H 8.283 8.283 8.217 0.066 RESID 74 (A): N 121.955 121.955 124.982 -3.027 RESID 74 (A): C 176.781 176.781 179.501 -2.720 RESID 74 (A): CA 55.282 55.282 54.895 0.387 RESID 74 (A): CB 14.919 14.919 18.229 -3.310 RESID 74 (A): H 8.117 8.117 7.824 0.293 RESID 75 (M): N 117.534 117.534 118.103 -0.569 RESID 75 (M): HA 4.270 4.270 3.924 0.346 RESID 75 (M): CA 54.979 54.979 59.429 -4.450 RESID 75 (M): CB 25.641 25.641 32.561 -6.920 RESID 75 (M): H 8.167 8.167 8.652 -0.485 RESID 76 (T): N 115.495 115.495 115.958 -0.463 RESID 76 (T): C 173.959 173.959 176.638 -2.679 RESID 76 (T): CA 62.073 62.073 66.975 -4.902 RESID 76 (T): CB 66.155 66.155 68.352 -2.197 RESID 76 (T): H 7.870 7.870 8.033 -0.163 RESID 77 (V): N 120.223 120.223 120.715 -0.492 RESID 77 (V): HA 3.752 3.752 3.668 0.084 RESID 77 (V): C 175.956 175.956 178.085 -2.129 RESID 77 (V): CA 61.921 61.921 66.855 -4.934 RESID 77 (V): CB 29.234 29.234 31.111 -1.877 RESID 77 (V): H 8.030 8.030 8.028 0.002 RESID 78 (G): N 110.572 110.572 107.171 3.401 RESID 78 (G): C 172.247 172.247 175.884 -3.637 RESID 78 (G): CA 44.117 44.117 47.180 -3.063 RESID 78 (G): H 8.236 8.236 8.020 0.216 RESID 80 (G): N 108.176 108.176 105.630 2.546 RESID 80 (G): C 172.088 172.088 175.954 -3.866 RESID 80 (G): CA 44.152 44.152 47.258 -3.106 RESID 80 (G): H 8.333 8.333 8.139 0.194 RESID 81 (Y): N 121.820 121.820 119.045 2.775 RESID 81 (Y): HA 4.368 4.368 4.351 0.017 RESID 81 (Y): C 174.645 174.645 177.162 -2.517 RESID 81 (Y): CA 57.920 57.920 60.032 -2.112 RESID 81 (Y): CB 35.521 35.521 38.187 -2.666 RESID 81 (Y): H 8.430 8.430 8.186 0.244 RESID 82 (S): N 115.592 115.592 114.427 1.165 RESID 82 (S): HA 4.048 4.048 4.179 -0.131 RESID 82 (S): CA 58.647 58.647 60.392 -1.745 RESID 82 (S): CB 59.258 59.258 63.336 -4.077 RESID 82 (S): H 8.238 8.238 7.817 0.421 RESID 83 (M): N 120.864 120.864 118.359 2.505 RESID 83 (M): C 174.629 174.629 175.267 -0.638 RESID 83 (M): CA 53.069 53.069 54.138 -1.069 RESID 83 (M): CB 29.747 29.747 34.022 -4.275 RESID 83 (M): H 8.165 8.165 7.825 0.340 RESID 84 (Y): N 120.529 120.529 124.671 -4.142 RESID 84 (Y): CA 57.837 57.837 59.641 -1.804 RESID 84 (Y): CB 35.777 35.777 38.002 -2.224 RESID 84 (Y): H 8.073 8.073 8.588 -0.515 RESID 85 (R): N 118.716 118.716 127.512 -8.796 RESID 85 (R): C 175.108 175.108 174.436 0.672 RESID 85 (R): CA 55.130 55.130 56.312 -1.182 RESID 85 (R): CB 27.373 27.373 31.583 -4.210 RESID 85 (R): H 8.040 8.040 7.870 0.170 RESID 86 (E): N 117.656 117.656 123.652 -5.996 RESID 86 (E): HA 3.909 3.909 4.497 -0.588 RESID 86 (E): C 174.727 174.727 175.177 -0.450 RESID 86 (E): CA 54.585 54.585 56.182 -1.597 RESID 86 (E): CB 26.283 26.283 29.643 -3.361 RESID 86 (E): H 7.879 7.879 8.255 -0.376 RESID 87 (F): N 116.747 116.747 119.716 -2.969 RESID 87 (F): HA 4.391 4.391 4.652 -0.261 RESID 87 (F): C 173.328 173.328 174.641 -1.313 RESID 87 (F): CA 56.677 56.677 57.918 -1.241 RESID 87 (F): CB 36.740 36.740 39.484 -2.744 RESID 87 (F): H 7.783 7.783 8.231 -0.448 RESID 88 (W): N 118.843 118.843 123.577 -4.734 RESID 88 (W): CA 55.279 55.279 58.087 -2.808 RESID 88 (W): CB 27.215 27.215 29.706 -2.491 RESID 88 (W): H 7.658 7.658 8.092 -0.434 RESID 89 (A): N 123.538 123.538 125.841 -2.303 RESID 89 (A): HA 4.220 4.220 4.548 -0.328 RESID 89 (A): C 174.175 174.175 176.005 -1.830 RESID 89 (A): CA 49.442 49.442 51.743 -2.301 RESID 89 (A): CB 16.211 16.211 18.757 -2.546 RESID 89 (A): H 7.504 7.504 8.297 -0.793 RESID 90 (K): N 122.026 122.026 119.298 2.728 RESID 90 (K): HA 4.456 4.456 4.135 0.321 RESID 90 (K): C 171.953 171.953 173.980 -2.027 RESID 90 (K): CA 51.189 51.189 56.187 -4.998 RESID 90 (K): CB 29.426 29.426 31.611 -2.185 RESID 90 (K): H 7.772 7.772 8.091 -0.319 RESID 92 (K): N 124.096 124.096 125.198 -1.102 RESID 92 (K): HA 4.348 4.348 4.584 -0.236 RESID 92 (K): C 171.437 171.437 174.245 -2.808 RESID 92 (K): CA 51.110 51.110 54.297 -3.187 RESID 92 (K): CB 29.362 29.362 33.188 -3.826 RESID 92 (K): H 8.274 8.274 8.134 0.140 N HA C CA CB H RESID 4 (D): -2.691 -0.250 -1.334 -2.981 -2.590 -0.137 RESID 5 (T): -3.239 -0.043 -2.042 -3.194 -2.634 -0.279 RESID 6 (G): -4.639 ----- -3.167 -2.482 ----- -0.283 RESID 7 (V): -0.851 0.146 -3.665 -3.769 -1.482 -0.587 RESID 8 (S): 0.593 -0.161 -3.787 -3.005 -3.349 0.002 RESID 9 (L): 3.676 0.334 3.170 -2.960 ----- 0.074 RESID 11 (S): 2.120 -0.145 -1.724 -1.384 -2.343 0.122 RESID 13 (E): -3.836 ----- 0.422 -1.549 -5.407 -0.118 RESID 17 (G): -1.018 ----- -3.377 -3.353 ----- -0.418 RESID 18 (S): 0.237 0.199 -6.040 -3.208 -2.301 -0.063 RESID 20 (L): 1.648 ----- -2.424 -2.529 -2.202 -0.151 RESID 21 (I): 2.090 ----- -1.424 0.538 -3.223 0.452 RESID 22 (R): -3.064 -0.166 0.763 -0.833 -3.013 0.179 RESID 24 (A): 1.038 ----- -4.315 -4.178 -3.605 -0.809 RESID 29 (F): 2.871 -0.156 -4.232 -1.875 -2.932 -0.474 RESID 30 (V): -3.141 ----- -2.486 ----- -2.799 -0.536 RESID 32 (V): -0.910 ----- -3.048 -5.580 -2.147 0.147 RESID 33 (G): 2.489 ----- -4.443 -4.338 ----- -0.215 RESID 34 (I): -2.401 ----- -6.009 ----- -1.856 0.004 RESID 35 (A): 3.354 -0.359 -1.904 -4.000 -2.641 0.190 RESID 36 (G): -0.826 ----- -3.194 -3.624 ----- 0.214 RESID 37 (F): -0.719 ----- -2.749 -2.839 -2.870 -0.133 RESID 38 (A): -0.455 0.002 -2.829 -2.870 -2.657 0.210 RESID 39 (A): -1.530 0.020 ----- -3.117 -3.521 -0.603 RESID 40 (I): 0.870 ----- -3.225 -3.718 -2.514 -0.494 RESID 41 (V): 1.696 0.007 -2.478 -3.484 -1.997 -0.231 RESID 42 (A): -1.241 -0.013 -2.245 -2.956 -2.743 0.384 RESID 43 (Y): 0.983 0.265 ----- -3.616 ----- -0.783 RESID 44 (G): -0.509 ----- -3.958 -2.793 ----- 0.007 RESID 45 (L): -0.988 -0.028 -2.801 -2.822 -1.611 0.236 RESID 46 (Y): 0.884 ----- ----- -3.723 -3.508 -0.109 RESID 47 (K): 2.168 ----- -2.331 -4.534 -3.328 -0.186 RESID 48 (L): 1.905 ----- -1.974 -2.824 -3.100 -0.238 RESID 49 (K): 2.381 0.054 -0.444 -2.121 -2.741 0.564 RESID 50 (S): -0.897 -0.236 -1.589 -2.743 -4.245 -0.783 RESID 51 (R): 2.167 -0.173 -0.644 -2.448 -3.639 -0.030 RESID 52 (G): -4.876 ----- -1.904 -3.331 ----- -0.402 RESID 53 (N): -0.605 -0.030 -3.142 -3.806 -2.361 -0.251 RESID 54 (T): 1.728 -0.194 -1.890 -1.955 -3.002 0.179 RESID 55 (K): 3.461 -0.259 -0.877 -2.120 -5.093 0.008 RESID 56 (M): -1.050 ----- -1.099 -2.889 -4.089 -0.235 RESID 57 (S): 1.325 -0.221 ----- -2.947 -4.666 -0.551 RESID 58 (I): 2.877 ----- 1.153 -0.511 -1.857 0.194 RESID 60 (L): 0.828 ----- -0.753 0.041 -3.123 0.324 RESID 64 (R): -0.695 -0.140 ----- -3.844 -2.719 0.080 RESID 65 (V): -2.374 0.097 -3.070 -3.987 -2.445 -0.260 RESID 66 (A): 1.534 0.280 -1.627 -4.712 -2.246 0.121 RESID 68 (Q): -1.763 0.049 ----- -4.327 1.458 0.421 RESID 69 (G): -1.173 ----- -3.278 -3.652 ----- -0.253 RESID 70 (F): -1.595 -0.350 -3.736 -4.561 -2.918 -0.331 RESID 71 (V): 1.485 0.192 -3.877 -5.367 -2.514 -0.380 RESID 72 (V): 1.373 0.420 -2.743 -4.503 -1.590 -0.303 RESID 73 (G): 1.762 ----- -1.899 -2.806 ----- 0.066 RESID 74 (A): -3.027 ----- -2.720 0.387 -3.310 0.293 RESID 75 (M): -0.569 0.346 ----- -4.450 -6.920 -0.485 RESID 76 (T): -0.463 ----- -2.679 -4.902 -2.197 -0.163 RESID 77 (V): -0.492 0.084 -2.129 -4.934 -1.877 0.002 RESID 78 (G): 3.401 ----- -3.637 -3.063 ----- 0.216 RESID 80 (G): 2.546 ----- -3.866 -3.106 ----- 0.194 RESID 81 (Y): 2.775 0.017 -2.517 -2.112 -2.666 0.244 RESID 82 (S): 1.165 -0.131 ----- -1.745 -4.077 0.421 RESID 83 (M): 2.505 ----- -0.638 -1.069 -4.275 0.340 RESID 84 (Y): -4.142 ----- ----- -1.804 -2.224 -0.515 RESID 85 (R): -8.796 ----- 0.672 -1.182 -4.210 0.170 RESID 86 (E): -5.996 -0.588 -0.450 -1.597 -3.361 -0.376 RESID 87 (F): -2.969 -0.261 -1.313 -1.241 -2.744 -0.448 RESID 88 (W): -4.734 ----- ----- -2.808 -2.491 -0.434 RESID 89 (A): -2.303 -0.328 -1.830 -2.301 -2.546 -0.793 RESID 90 (K): 2.728 0.321 -2.027 -4.998 -2.185 -0.319 RESID 92 (K): -1.102 -0.236 -2.808 -3.187 -3.826 0.140 DATA CS_STAT_INFO N RMS: 2.579 ppm Count: 71 Average Difference: 0.293 +/- 2.581 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 53 Average Difference: -0.014 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 2.767 ppm Count: 61 Average Difference: 2.262 +/- 1.606 ppm DATA CS_STAT_INFO CA RMS: 3.210 ppm Count: 69 Average Difference: 2.931 +/- 1.320 ppm DATA CS_STAT_INFO CB RMS: 3.124 ppm Count: 59 Average Difference: 2.911 +/- 1.144 ppm DATA CS_STAT_INFO HN RMS: 0.350 ppm Count: 71 Average Difference: 0.110 +/- 0.335 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.537 113.537 114.133 -0.596 RESID 3 (T): C 171.570 171.570 173.595 -2.025 RESID 3 (T): CA 59.163 59.163 61.886 -2.723 RESID 3 (T): CB 66.955 66.955 69.859 -2.905 RESID 3 (T): H 7.939 7.939 8.097 -0.158 RESID 4 (D): N 123.654 123.654 122.385 1.269 RESID 4 (D): HA 4.638 4.638 4.681 -0.043 RESID 4 (D): C 173.571 173.571 176.738 -3.167 RESID 4 (D): CA 51.553 51.553 55.222 -3.669 RESID 4 (D): CB 38.343 38.343 41.469 -3.126 RESID 4 (D): H 8.398 8.398 8.822 -0.424 RESID 5 (T): N 113.744 113.744 116.689 -2.945 RESID 5 (T): HA 4.287 4.287 4.331 -0.044 RESID 5 (T): C 172.510 172.510 175.335 -2.825 RESID 5 (T): CA 58.981 58.981 63.712 -4.731 RESID 5 (T): CB 66.609 66.609 69.361 -2.752 RESID 5 (T): H 7.989 7.989 8.223 -0.234 RESID 6 (G): N 111.570 111.570 109.785 1.785 RESID 6 (G): C 171.199 171.199 174.404 -3.205 RESID 6 (G): CA 42.276 42.276 44.478 -2.202 RESID 6 (G): H 8.257 8.257 8.051 0.206 RESID 7 (V): N 119.651 119.651 119.394 0.257 RESID 7 (V): HA 3.950 3.950 3.965 -0.015 RESID 7 (V): C 172.797 172.797 175.737 -2.940 RESID 7 (V): CA 59.257 59.257 63.397 -4.140 RESID 7 (V): CB 30.196 30.196 32.489 -2.293 RESID 7 (V): H 7.812 7.812 8.230 -0.418 RESID 8 (S): N 120.560 120.560 122.953 -2.393 RESID 8 (S): HA 4.151 4.151 4.462 -0.311 RESID 8 (S): C 171.074 171.074 174.283 -3.209 RESID 8 (S): CA 55.087 55.087 58.510 -3.423 RESID 8 (S): CB 60.773 60.773 63.471 -2.697 RESID 8 (S): H 8.267 8.267 8.638 -0.371 RESID 9 (L): N 125.203 125.203 124.093 1.110 RESID 9 (L): HA 4.497 4.497 4.599 -0.102 RESID 9 (L): C 178.103 178.103 175.377 2.726 RESID 9 (L): CA 51.037 51.037 53.303 -2.266 RESID 9 (L): H 8.369 8.369 7.732 0.637 RESID 11 (S): N 116.191 116.191 118.573 -2.382 RESID 11 (S): HA 4.368 4.368 4.694 -0.326 RESID 11 (S): C 171.547 171.547 173.588 -2.041 RESID 11 (S): CA 56.798 56.798 57.477 -0.680 RESID 11 (S): CB 61.173 61.173 64.595 -3.422 RESID 11 (S): H 8.137 8.137 8.477 -0.340 RESID 13 (E): N 119.076 119.076 125.851 -6.775 RESID 13 (E): C 175.685 175.685 175.792 -0.107 RESID 13 (E): CA 54.767 54.767 56.051 -1.284 RESID 13 (E): CB 24.848 24.848 29.728 -4.880 RESID 13 (E): H 8.175 8.175 8.441 -0.266 RESID 17 (G): N 107.976 107.976 110.479 -2.503 RESID 17 (G): C 172.237 172.237 176.127 -3.890 RESID 17 (G): CA 44.087 44.087 47.523 -3.436 RESID 17 (G): H 8.465 8.465 8.732 -0.267 RESID 18 (S): N 116.743 116.743 116.720 0.023 RESID 18 (S): HA 4.196 4.196 4.122 0.074 RESID 18 (S): C 170.614 170.614 177.012 -6.398 RESID 18 (S): CA 58.101 58.101 61.664 -3.563 RESID 18 (S): CB 60.283 60.283 62.703 -2.420 RESID 18 (S): H 8.171 8.171 8.276 -0.105 RESID 20 (L): N 120.650 120.650 117.984 2.666 RESID 20 (L): C 175.660 175.660 177.609 -1.949 RESID 20 (L): CA 54.767 54.767 57.888 -3.121 RESID 20 (L): CB 39.241 39.241 42.036 -2.795 RESID 20 (L): H 7.875 7.875 7.896 -0.021 RESID 21 (I): N 118.719 118.719 115.984 2.735 RESID 21 (I): C 174.739 174.739 176.680 -1.941 RESID 21 (I): CA 61.345 61.345 61.064 0.281 RESID 21 (I): CB 34.751 34.751 37.121 -2.370 RESID 21 (I): H 7.918 7.918 7.474 0.444 RESID 22 (R): N 119.064 119.064 121.249 -2.185 RESID 22 (R): HA 3.952 3.952 4.166 -0.214 RESID 22 (R): C 176.041 176.041 175.281 0.760 RESID 22 (R): CA 56.525 56.525 56.341 0.184 RESID 22 (R): CB 26.136 26.136 29.225 -3.089 RESID 22 (R): H 7.718 7.718 7.779 -0.061 RESID 24 (A): N 124.725 124.725 122.825 1.900 RESID 24 (A): C 173.303 173.303 178.265 -4.962 RESID 24 (A): CA 47.884 47.884 51.289 -3.405 RESID 24 (A): CB 15.313 15.313 19.658 -4.345 RESID 24 (A): H 7.485 7.485 8.228 -0.743 RESID 29 (F): N 122.535 122.535 117.946 4.589 RESID 29 (F): HA 4.316 4.316 4.642 -0.326 RESID 29 (F): C 173.309 173.309 176.659 -3.350 RESID 29 (F): CA 56.646 56.646 58.333 -1.687 RESID 29 (F): CB 35.970 35.970 39.146 -3.176 RESID 29 (F): H 8.155 8.155 8.339 -0.184 RESID 30 (V): N 118.906 118.906 122.374 -3.468 RESID 30 (V): C 172.935 172.935 175.217 -2.282 RESID 30 (V): CB 26.970 26.970 29.906 -2.936 RESID 30 (V): H 7.676 7.676 8.302 -0.626 RESID 32 (V): N 118.717 118.717 119.437 -0.720 RESID 32 (V): C 174.458 174.458 177.363 -2.905 RESID 32 (V): CA 60.527 60.527 66.701 -6.174 RESID 32 (V): CB 29.298 29.298 31.085 -1.787 RESID 32 (V): H 7.651 7.651 7.426 0.225 RESID 33 (G): N 110.345 110.345 107.044 3.301 RESID 33 (G): C 172.161 172.161 176.742 -4.581 RESID 33 (G): CA 42.882 42.882 46.841 -3.959 RESID 33 (G): H 8.280 8.280 7.827 0.453 RESID 34 (I): N 120.401 120.401 123.204 -2.803 RESID 34 (I): C 172.023 172.023 177.984 -5.961 RESID 34 (I): CB 35.007 35.007 36.944 -1.937 RESID 34 (I): H 8.186 8.186 8.041 0.145 RESID 35 (A): N 124.525 124.525 121.212 3.313 RESID 35 (A): HA 3.791 3.791 4.115 -0.324 RESID 35 (A): C 177.792 177.792 179.624 -1.832 RESID 35 (A): CA 51.553 51.553 55.501 -3.948 RESID 35 (A): CB 15.441 15.441 18.095 -2.654 RESID 35 (A): H 8.303 8.303 8.290 0.013 RESID 36 (G): N 107.031 107.031 107.783 -0.752 RESID 36 (G): C 173.045 173.045 175.670 -2.625 RESID 36 (G): CA 43.657 43.657 47.054 -3.397 RESID 36 (G): H 8.216 8.216 7.936 0.280 RESID 37 (F): N 122.323 122.323 123.146 -0.823 RESID 37 (F): C 174.383 174.383 176.906 -2.523 RESID 37 (F): CA 58.192 58.192 61.266 -3.074 RESID 37 (F): CB 36.162 36.162 39.023 -2.861 RESID 37 (F): H 8.136 8.136 8.483 -0.347 RESID 38 (A): N 121.349 121.349 122.063 -0.714 RESID 38 (A): HA 3.855 3.855 3.974 -0.119 RESID 38 (A): C 176.706 176.706 179.368 -2.662 RESID 38 (A): CA 52.614 52.614 55.423 -2.809 RESID 38 (A): CB 15.249 15.249 17.904 -2.655 RESID 38 (A): H 8.548 8.548 8.275 0.273 RESID 39 (A): N 119.651 119.651 121.723 -2.072 RESID 39 (A): HA 4.123 4.123 3.986 0.137 RESID 39 (A): CA 51.826 51.826 55.045 -3.219 RESID 39 (A): CB 14.864 14.864 18.258 -3.394 RESID 39 (A): H 7.817 7.817 8.400 -0.583 RESID 40 (I): N 120.010 120.010 119.602 0.408 RESID 40 (I): C 175.282 175.282 177.998 -2.716 RESID 40 (I): CA 61.558 61.558 65.500 -3.942 RESID 40 (I): CB 35.264 35.264 37.507 -2.243 RESID 40 (I): H 7.678 7.678 8.326 -0.648 RESID 41 (V): N 121.134 121.134 118.767 2.367 RESID 41 (V): HA 3.469 3.469 3.398 0.071 RESID 41 (V): C 174.825 174.825 177.899 -3.074 RESID 41 (V): CA 63.741 63.741 66.851 -3.110 RESID 41 (V): CB 29.490 29.490 31.062 -1.572 RESID 41 (V): H 7.930 7.930 8.172 -0.242 RESID 42 (A): N 121.239 121.239 122.315 -1.076 RESID 42 (A): HA 3.949 3.949 3.977 -0.028 RESID 42 (A): C 177.342 177.342 179.364 -2.022 RESID 42 (A): CA 52.371 52.371 55.332 -2.961 RESID 42 (A): CB 15.185 15.185 17.953 -2.768 RESID 42 (A): H 8.255 8.255 7.938 0.317 RESID 43 (Y): N 119.612 119.612 119.806 -0.194 RESID 43 (Y): HA 4.303 4.303 3.953 0.350 RESID 43 (Y): CA 58.253 58.253 61.884 -3.631 RESID 43 (Y): H 8.054 8.054 8.776 -0.722 RESID 44 (G): N 107.490 107.490 106.724 0.766 RESID 44 (G): C 172.495 172.495 175.909 -3.414 RESID 44 (G): CA 44.669 44.669 47.303 -2.634 RESID 44 (G): H 8.580 8.580 8.556 0.024 RESID 45 (L): N 121.710 121.710 123.137 -1.427 RESID 45 (L): HA 3.995 3.995 3.876 0.119 RESID 45 (L): C 176.065 176.065 178.807 -2.742 RESID 45 (L): CA 54.948 54.948 58.103 -3.155 RESID 45 (L): CB 39.306 39.306 42.072 -2.766 RESID 45 (L): H 8.597 8.597 8.079 0.518 RESID 46 (Y): N 120.296 120.296 118.481 1.815 RESID 46 (Y): CA 57.910 57.910 61.236 -3.326 RESID 46 (Y): CB 35.136 35.136 38.504 -3.368 RESID 46 (Y): H 8.083 8.083 8.315 -0.232 RESID 47 (K): N 120.538 120.538 117.507 3.031 RESID 47 (K): C 176.556 176.556 178.326 -1.770 RESID 47 (K): CA 54.554 54.554 59.104 -4.550 RESID 47 (K): CB 29.362 29.362 32.733 -3.371 RESID 47 (K): H 8.118 8.118 8.004 0.114 RESID 48 (L): N 120.392 120.392 118.554 1.838 RESID 48 (L): C 176.151 176.151 177.583 -1.432 RESID 48 (L): CA 55.279 55.279 57.280 -2.001 RESID 48 (L): CB 39.241 39.241 42.363 -3.122 RESID 48 (L): H 8.090 8.090 7.988 0.102 RESID 49 (K): N 118.795 118.795 118.725 0.070 RESID 49 (K): HA 3.995 3.995 4.146 -0.151 RESID 49 (K): C 175.464 175.464 175.499 -0.035 RESID 49 (K): CA 55.434 55.434 56.647 -1.213 RESID 49 (K): CB 29.490 29.490 32.732 -3.242 RESID 49 (K): H 8.016 8.016 7.672 0.344 RESID 50 (S): N 114.169 114.169 120.007 -5.838 RESID 50 (S): HA 4.262 4.262 4.501 -0.239 RESID 50 (S): C 172.273 172.273 174.388 -2.115 RESID 50 (S): CA 56.555 56.555 58.213 -1.658 RESID 50 (S): CB 60.540 60.540 63.373 -2.833 RESID 50 (S): H 7.709 7.709 8.473 -0.764 RESID 51 (R): N 121.428 121.428 127.686 -6.258 RESID 51 (R): HA 4.270 4.270 4.366 -0.096 RESID 51 (R): C 174.261 174.261 174.795 -0.534 RESID 51 (R): CA 53.493 53.493 56.394 -2.901 RESID 51 (R): CB 27.566 27.566 30.339 -2.773 RESID 51 (R): H 7.574 7.574 8.706 -1.132 RESID 52 (G): N 108.289 108.289 110.769 -2.480 RESID 52 (G): C 171.069 171.069 172.542 -1.473 RESID 52 (G): CA 42.594 42.594 44.901 -2.307 RESID 52 (G): H 8.082 8.082 7.942 0.140 RESID 53 (N): N 118.991 118.991 120.877 -1.886 RESID 53 (N): HA 4.738 4.738 4.774 -0.036 RESID 53 (N): C 172.785 172.785 174.811 -2.026 RESID 53 (N): CA 50.401 50.401 52.585 -2.184 RESID 53 (N): CB 36.162 36.162 38.169 -2.007 RESID 53 (N): H 8.219 8.219 8.451 -0.232 RESID 54 (T): N 115.734 115.734 116.740 -1.006 RESID 54 (T): HA 4.196 4.196 4.607 -0.411 RESID 54 (T): C 171.744 171.744 173.658 -1.914 RESID 54 (T): CA 59.678 59.678 61.928 -2.250 RESID 54 (T): CB 66.891 66.891 70.264 -3.373 RESID 54 (T): H 8.059 8.059 8.258 -0.199 RESID 55 (K): N 123.495 123.495 123.777 -0.282 RESID 55 (K): HA 4.220 4.220 4.491 -0.271 RESID 55 (K): C 173.959 173.959 174.503 -0.544 RESID 55 (K): CA 54.253 54.253 56.028 -1.775 RESID 55 (K): CB 29.875 29.875 33.946 -4.071 RESID 55 (K): H 8.303 8.303 8.458 -0.155 RESID 56 (M): N 121.473 121.473 120.373 1.100 RESID 56 (M): C 173.045 173.045 174.194 -1.149 RESID 56 (M): CA 53.129 53.129 55.733 -2.604 RESID 56 (M): CB 30.153 30.153 32.724 -2.571 RESID 56 (M): H 8.209 8.209 8.259 -0.050 RESID 57 (S): N 116.897 116.897 117.877 -0.980 RESID 57 (S): HA 4.413 4.413 4.589 -0.176 RESID 57 (S): CA 55.464 55.464 58.617 -3.154 RESID 57 (S): CB 60.698 60.698 63.468 -2.771 RESID 57 (S): H 7.974 7.974 8.077 -0.103 RESID 58 (I): N 122.373 122.373 124.031 -1.658 RESID 58 (I): C 176.409 176.409 174.196 2.213 RESID 58 (I): CA 61.181 61.181 62.099 -0.918 RESID 58 (I): CB 35.970 35.970 38.566 -2.596 RESID 58 (I): H 8.055 8.055 8.169 -0.114 RESID 60 (L): N 121.281 121.281 121.530 -0.249 RESID 60 (L): C 176.151 176.151 177.173 -1.022 RESID 60 (L): CA 55.646 55.646 55.444 0.202 RESID 60 (L): CB 39.370 39.370 42.145 -2.776 RESID 60 (L): H 8.104 8.104 7.980 0.124 RESID 64 (R): N 121.168 121.168 116.087 5.081 RESID 64 (R): HA 4.241 4.241 4.382 -0.141 RESID 64 (R): CA 53.227 53.227 56.969 -3.742 RESID 64 (R): CB 29.555 29.555 29.833 -0.278 RESID 64 (R): H 8.194 8.194 8.044 0.150 RESID 65 (V): N 119.295 119.295 122.716 -3.421 RESID 65 (V): HA 3.877 3.877 3.734 0.143 RESID 65 (V): C 174.347 174.347 178.013 -3.666 RESID 65 (V): CA 62.015 62.015 65.765 -3.750 RESID 65 (V): CB 29.362 29.362 30.921 -1.559 RESID 65 (V): H 7.979 7.979 8.264 -0.285 RESID 66 (A): N 124.247 124.247 122.269 1.978 RESID 66 (A): HA 4.220 4.220 3.968 0.252 RESID 66 (A): C 177.256 177.256 179.362 -2.106 RESID 66 (A): CA 50.825 50.825 55.250 -4.425 RESID 66 (A): CB 15.762 15.762 17.805 -2.043 RESID 66 (A): H 8.008 8.008 8.287 -0.279 RESID 68 (Q): N 117.231 117.231 118.768 -1.537 RESID 68 (Q): HA 4.123 4.123 4.014 0.109 RESID 68 (Q): CA 54.888 54.888 58.898 -4.010 RESID 68 (Q): CB 29.811 29.811 28.695 1.116 RESID 68 (Q): H 8.135 8.135 8.496 -0.361 RESID 69 (G): N 107.387 107.387 108.145 -0.758 RESID 69 (G): C 172.710 172.710 175.732 -3.022 RESID 69 (G): CA 43.454 43.454 47.153 -3.699 RESID 69 (G): H 8.173 8.173 8.408 -0.235 RESID 70 (F): N 121.437 121.437 123.376 -1.939 RESID 70 (F): HA 3.834 3.834 4.290 -0.456 RESID 70 (F): C 173.909 173.909 177.133 -3.224 RESID 70 (F): CA 57.222 57.222 60.799 -3.577 RESID 70 (F): CB 36.483 36.483 39.624 -3.141 RESID 70 (F): H 7.987 7.987 8.241 -0.254 RESID 71 (V): N 120.458 120.458 117.688 2.770 RESID 71 (V): HA 3.748 3.748 3.789 -0.041 RESID 71 (V): C 173.909 173.909 177.828 -3.919 RESID 71 (V): CA 62.225 62.225 66.412 -4.187 RESID 71 (V): CB 29.298 29.298 30.811 -1.513 RESID 71 (V): H 7.871 7.871 8.517 -0.646 RESID 72 (V): N 121.160 121.160 121.949 -0.789 RESID 72 (V): HA 3.941 3.941 3.639 0.302 RESID 72 (V): C 175.295 175.295 178.071 -2.776 RESID 72 (V): CA 62.507 62.507 66.614 -4.107 RESID 72 (V): CB 29.490 29.490 31.513 -2.023 RESID 72 (V): H 8.081 8.081 8.523 -0.442 RESID 73 (G): N 108.146 108.146 106.766 1.380 RESID 73 (G): C 173.512 173.512 175.512 -2.000 RESID 73 (G): CA 44.374 44.374 47.531 -3.156 RESID 73 (G): H 8.283 8.283 8.118 0.165 RESID 74 (A): N 121.955 121.955 124.556 -2.601 RESID 74 (A): C 176.781 176.781 179.606 -2.825 RESID 74 (A): CA 55.282 55.282 54.901 0.381 RESID 74 (A): CB 14.919 14.919 18.168 -3.249 RESID 74 (A): H 8.117 8.117 7.848 0.269 RESID 75 (M): N 117.534 117.534 118.025 -0.491 RESID 75 (M): HA 4.270 4.270 3.924 0.346 RESID 75 (M): CA 54.979 54.979 59.519 -4.540 RESID 75 (M): CB 25.641 25.641 32.512 -6.871 RESID 75 (M): H 8.167 8.167 8.554 -0.387 RESID 76 (T): N 115.495 115.495 116.014 -0.519 RESID 76 (T): C 173.959 173.959 176.899 -2.940 RESID 76 (T): CA 62.073 62.073 66.725 -4.652 RESID 76 (T): CB 66.155 66.155 68.174 -2.018 RESID 76 (T): H 7.870 7.870 8.322 -0.452 RESID 77 (V): N 120.223 120.223 120.735 -0.512 RESID 77 (V): HA 3.752 3.752 3.529 0.223 RESID 77 (V): C 175.956 175.956 177.902 -1.946 RESID 77 (V): CA 61.921 61.921 66.673 -4.752 RESID 77 (V): CB 29.234 29.234 31.340 -2.106 RESID 77 (V): H 8.030 8.030 8.028 0.002 RESID 78 (G): N 110.572 110.572 107.447 3.125 RESID 78 (G): C 172.247 172.247 176.066 -3.819 RESID 78 (G): CA 44.117 44.117 47.325 -3.208 RESID 78 (G): H 8.236 8.236 8.118 0.118 RESID 80 (G): N 108.176 108.176 105.636 2.540 RESID 80 (G): C 172.088 172.088 175.934 -3.846 RESID 80 (G): CA 44.152 44.152 47.264 -3.112 RESID 80 (G): H 8.333 8.333 8.130 0.203 RESID 81 (Y): N 121.820 121.820 120.902 0.918 RESID 81 (Y): HA 4.368 4.368 4.423 -0.055 RESID 81 (Y): C 174.645 174.645 175.681 -1.036 RESID 81 (Y): CA 57.920 57.920 60.498 -2.578 RESID 81 (Y): CB 35.521 35.521 39.197 -3.676 RESID 81 (Y): H 8.430 8.430 7.986 0.444 RESID 82 (S): N 115.592 115.592 113.265 2.327 RESID 82 (S): HA 4.048 4.048 4.779 -0.731 RESID 82 (S): CA 58.647 58.647 57.921 0.726 RESID 82 (S): CB 59.258 59.258 64.788 -5.530 RESID 82 (S): H 8.238 8.238 7.741 0.497 RESID 83 (M): N 120.864 120.864 117.035 3.829 RESID 83 (M): C 174.629 174.629 175.774 -1.145 RESID 83 (M): CA 53.069 53.069 57.988 -4.919 RESID 83 (M): CB 29.747 29.747 31.555 -1.808 RESID 83 (M): H 8.165 8.165 8.669 -0.504 RESID 84 (Y): N 120.529 120.529 120.678 -0.149 RESID 84 (Y): CA 57.837 57.837 57.919 -0.082 RESID 84 (Y): CB 35.777 35.777 39.487 -3.710 RESID 84 (Y): H 8.073 8.073 8.159 -0.086 RESID 85 (R): N 118.716 118.716 124.940 -6.224 RESID 85 (R): C 175.108 175.108 175.618 -0.510 RESID 85 (R): CA 55.130 55.130 56.237 -1.107 RESID 85 (R): CB 27.373 27.373 29.729 -2.356 RESID 85 (R): H 8.040 8.040 8.507 -0.467 RESID 86 (E): N 117.656 117.656 121.450 -3.794 RESID 86 (E): HA 3.909 3.909 3.988 -0.079 RESID 86 (E): C 174.727 174.727 175.069 -0.342 RESID 86 (E): CA 54.585 54.585 57.618 -3.033 RESID 86 (E): CB 26.283 26.283 28.883 -2.600 RESID 86 (E): H 7.879 7.879 8.607 -0.728 RESID 87 (F): N 116.747 116.747 123.107 -6.360 RESID 87 (F): HA 4.391 4.391 4.364 0.026 RESID 87 (F): C 173.328 173.328 176.649 -3.321 RESID 87 (F): CA 56.677 56.677 59.295 -2.618 RESID 87 (F): CB 36.740 36.740 39.550 -2.810 RESID 87 (F): H 7.783 7.783 8.700 -0.917 RESID 88 (W): N 118.843 118.843 129.114 -10.271 RESID 88 (W): CA 55.279 55.279 58.074 -2.795 RESID 88 (W): CB 27.215 27.215 29.977 -2.762 RESID 88 (W): H 7.658 7.658 8.322 -0.664 RESID 89 (A): N 123.538 123.538 120.907 2.631 RESID 89 (A): HA 4.220 4.220 4.720 -0.500 RESID 89 (A): C 174.175 174.175 174.871 -0.696 RESID 89 (A): CA 49.442 49.442 51.435 -1.993 RESID 89 (A): CB 16.211 16.211 21.108 -4.897 RESID 89 (A): H 7.504 7.504 7.762 -0.258 RESID 90 (K): N 122.026 122.026 119.864 2.162 RESID 90 (K): HA 4.456 4.456 4.673 -0.217 RESID 90 (K): C 171.953 171.953 174.408 -2.455 RESID 90 (K): CA 51.189 51.189 53.459 -2.270 RESID 90 (K): CB 29.426 29.426 32.024 -2.598 RESID 90 (K): H 7.772 7.772 8.297 -0.525 RESID 92 (K): N 124.096 124.096 122.687 1.409 RESID 92 (K): HA 4.348 4.348 4.148 0.200 RESID 92 (K): C 171.437 171.437 174.950 -3.513 RESID 92 (K): CA 51.110 51.110 56.217 -5.107 RESID 92 (K): CB 29.362 29.362 31.965 -2.603 RESID 92 (K): H 8.274 8.274 8.124 0.150 N HA C CA CB H RESID 4 (D): 1.269 -0.043 -3.167 -3.669 -3.126 -0.424 RESID 5 (T): -2.945 -0.044 -2.825 -4.731 -2.752 -0.234 RESID 6 (G): 1.785 ----- -3.205 -2.202 ----- 0.206 RESID 7 (V): 0.257 -0.015 -2.940 -4.140 -2.293 -0.418 RESID 8 (S): -2.393 -0.311 -3.209 -3.423 -2.697 -0.371 RESID 9 (L): 1.110 -0.102 2.726 -2.266 ----- 0.637 RESID 11 (S): -2.382 -0.326 -2.041 -0.680 -3.422 -0.340 RESID 13 (E): -6.775 ----- -0.107 -1.284 -4.880 -0.266 RESID 17 (G): -2.503 ----- -3.890 -3.436 ----- -0.267 RESID 18 (S): 0.023 0.074 -6.398 -3.563 -2.420 -0.105 RESID 20 (L): 2.666 ----- -1.949 -3.121 -2.795 -0.021 RESID 21 (I): 2.735 ----- -1.941 0.281 -2.370 0.444 RESID 22 (R): -2.185 -0.214 0.760 0.184 -3.089 -0.061 RESID 24 (A): 1.900 ----- -4.962 -3.405 -4.345 -0.743 RESID 29 (F): 4.589 -0.326 -3.350 -1.687 -3.176 -0.184 RESID 30 (V): -3.468 ----- -2.282 ----- -2.936 -0.626 RESID 32 (V): -0.720 ----- -2.905 -6.174 -1.787 0.225 RESID 33 (G): 3.301 ----- -4.581 -3.959 ----- 0.453 RESID 34 (I): -2.803 ----- -5.961 ----- -1.937 0.145 RESID 35 (A): 3.313 -0.324 -1.832 -3.948 -2.654 0.013 RESID 36 (G): -0.752 ----- -2.625 -3.397 ----- 0.280 RESID 37 (F): -0.823 ----- -2.523 -3.074 -2.861 -0.347 RESID 38 (A): -0.714 -0.119 -2.662 -2.809 -2.655 0.273 RESID 39 (A): -2.072 0.137 ----- -3.219 -3.394 -0.583 RESID 40 (I): 0.408 ----- -2.716 -3.942 -2.243 -0.648 RESID 41 (V): 2.367 0.071 -3.074 -3.110 -1.572 -0.242 RESID 42 (A): -1.076 -0.028 -2.022 -2.961 -2.768 0.317 RESID 43 (Y): -0.194 0.350 ----- -3.631 ----- -0.722 RESID 44 (G): 0.766 ----- -3.414 -2.634 ----- 0.024 RESID 45 (L): -1.427 0.119 -2.742 -3.155 -2.766 0.518 RESID 46 (Y): 1.815 ----- ----- -3.326 -3.368 -0.232 RESID 47 (K): 3.031 ----- -1.770 -4.550 -3.371 0.114 RESID 48 (L): 1.838 ----- -1.432 -2.001 -3.122 0.102 RESID 49 (K): 0.070 -0.151 -0.035 -1.213 -3.242 0.344 RESID 50 (S): -5.838 -0.239 -2.115 -1.658 -2.833 -0.764 RESID 51 (R): -6.258 -0.096 -0.534 -2.901 -2.773 -1.132 RESID 52 (G): -2.480 ----- -1.473 -2.307 ----- 0.140 RESID 53 (N): -1.886 -0.036 -2.026 -2.184 -2.007 -0.232 RESID 54 (T): -1.006 -0.411 -1.914 -2.250 -3.373 -0.199 RESID 55 (K): -0.282 -0.271 -0.544 -1.775 -4.071 -0.155 RESID 56 (M): 1.100 ----- -1.149 -2.604 -2.571 -0.050 RESID 57 (S): -0.980 -0.176 ----- -3.154 -2.771 -0.103 RESID 58 (I): -1.658 ----- 2.213 -0.918 -2.596 -0.114 RESID 60 (L): -0.249 ----- -1.022 0.202 -2.776 0.124 RESID 64 (R): 5.081 -0.141 ----- -3.742 -0.278 0.150 RESID 65 (V): -3.421 0.143 -3.666 -3.750 -1.559 -0.285 RESID 66 (A): 1.978 0.252 -2.106 -4.425 -2.043 -0.279 RESID 68 (Q): -1.537 0.109 ----- -4.010 1.116 -0.361 RESID 69 (G): -0.758 ----- -3.022 -3.699 ----- -0.235 RESID 70 (F): -1.939 -0.456 -3.224 -3.577 -3.141 -0.254 RESID 71 (V): 2.770 -0.041 -3.919 -4.187 -1.513 -0.646 RESID 72 (V): -0.789 0.302 -2.776 -4.107 -2.023 -0.442 RESID 73 (G): 1.380 ----- -2.000 -3.156 ----- 0.165 RESID 74 (A): -2.601 ----- -2.825 0.381 -3.249 0.269 RESID 75 (M): -0.491 0.346 ----- -4.540 -6.871 -0.387 RESID 76 (T): -0.519 ----- -2.940 -4.652 -2.018 -0.452 RESID 77 (V): -0.512 0.223 -1.946 -4.752 -2.106 0.002 RESID 78 (G): 3.125 ----- -3.819 -3.208 ----- 0.118 RESID 80 (G): 2.540 ----- -3.846 -3.112 ----- 0.203 RESID 81 (Y): 0.918 -0.055 -1.036 -2.578 -3.676 0.444 RESID 82 (S): 2.327 -0.731 ----- 0.726 -5.530 0.497 RESID 83 (M): 3.829 ----- -1.145 -4.919 -1.808 -0.504 RESID 84 (Y): -0.149 ----- ----- -0.082 -3.710 -0.086 RESID 85 (R): -6.224 ----- -0.510 -1.107 -2.356 -0.467 RESID 86 (E): -3.794 -0.079 -0.342 -3.033 -2.600 -0.728 RESID 87 (F): -6.360 0.026 -3.321 -2.618 -2.810 -0.917 RESID 88 (W): -10.271 ----- ----- -2.795 -2.762 -0.664 RESID 89 (A): 2.631 -0.500 -0.696 -1.993 -4.897 -0.258 RESID 90 (K): 2.162 -0.217 -2.455 -2.270 -2.598 -0.525 RESID 92 (K): 1.409 0.200 -3.513 -5.107 -2.603 0.150 DATA CS_STAT_INFO N RMS: 2.910 ppm Count: 71 Average Difference: 0.413 +/- 2.901 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 53 Average Difference: 0.011 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 2.780 ppm Count: 61 Average Difference: 2.275 +/- 1.610 ppm DATA CS_STAT_INFO CA RMS: 3.188 ppm Count: 69 Average Difference: 2.853 +/- 1.433 ppm DATA CS_STAT_INFO CB RMS: 3.026 ppm Count: 59 Average Difference: 2.809 +/- 1.133 ppm DATA CS_STAT_INFO HN RMS: 0.405 ppm Count: 71 Average Difference: 0.153 +/- 0.377 ppm