For BMRB entry 19444: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 59 (A): N 123.352 123.352 125.386 -2.034 RESID 59 (A): HA 4.284 4.284 4.603 -0.319 RESID 59 (A): CA 52.296 52.296 51.903 0.393 RESID 59 (A): CB 19.633 19.633 20.886 -1.253 RESID 59 (A): H 7.997 7.997 8.314 -0.317 RESID 60 (L): N 120.985 120.985 121.359 -0.374 RESID 60 (L): HA 4.453 4.453 4.459 -0.006 RESID 60 (L): CA 54.287 54.287 54.522 -0.235 RESID 60 (L): CB 43.255 43.255 43.150 0.105 RESID 60 (L): H 8.169 8.169 8.384 -0.215 RESID 61 (A): N 125.303 125.303 125.552 -0.249 RESID 61 (A): HA 4.497 4.497 4.540 -0.043 RESID 61 (A): CA 51.227 51.227 50.824 0.403 RESID 61 (A): CB 20.176 20.176 20.436 -0.259 RESID 61 (A): H 8.445 8.445 8.198 0.247 RESID 62 (A): N 127.804 127.804 126.752 1.052 RESID 62 (A): HA 4.316 4.316 4.609 -0.293 RESID 62 (A): CA 52.009 52.009 51.434 0.576 RESID 62 (A): CB 18.985 18.985 19.760 -0.775 RESID 62 (A): H 8.583 8.583 9.053 -0.470 RESID 63 (L): N 120.096 120.096 122.063 -1.967 RESID 63 (L): HA 4.884 4.884 5.000 -0.116 RESID 63 (L): CA 51.892 51.892 52.809 -0.917 RESID 63 (L): CB 44.132 44.132 45.223 -1.091 RESID 63 (L): H 8.077 8.077 8.296 -0.219 RESID 64 (H): N 122.245 122.245 118.929 3.316 RESID 64 (H): HA 4.240 4.240 4.592 -0.352 RESID 64 (H): CA 58.026 58.026 57.061 0.965 RESID 64 (H): CB 31.338 31.338 31.453 -0.115 RESID 64 (H): H 8.629 8.629 8.710 -0.081 RESID 65 (A): HA 4.350 4.350 4.303 0.047 RESID 65 (A): CA 53.349 53.349 53.133 0.216 RESID 65 (A): CB 19.718 19.718 19.709 0.009 RESID 66 (D): N 115.211 115.211 115.103 0.108 RESID 66 (D): HA 4.689 4.689 4.733 -0.044 RESID 66 (D): CA 52.522 52.522 53.252 -0.730 RESID 66 (D): CB 42.751 42.751 42.786 -0.035 RESID 66 (D): H 7.869 7.869 7.793 0.076 RESID 67 (G): N 105.349 105.349 109.742 -4.393 RESID 67 (G): CA 45.266 45.266 45.061 0.205 RESID 67 (G): H 8.441 8.441 8.378 0.063 RESID 68 (P): HA 4.119 4.119 4.252 -0.133 RESID 68 (P): CA 64.204 64.204 64.988 -0.784 RESID 68 (P): CB 31.521 31.521 31.606 -0.085 RESID 69 (H): N 116.893 116.893 115.352 1.541 RESID 69 (H): HA 4.685 4.685 4.725 -0.040 RESID 69 (H): CA 52.986 52.986 52.638 0.348 RESID 69 (H): CB 29.477 29.477 29.325 0.152 RESID 69 (H): H 8.503 8.503 8.115 0.388 RESID 70 (A): N 120.705 120.705 122.019 -1.314 RESID 70 (A): HA 3.567 3.567 4.108 -0.541 RESID 70 (A): CA 53.779 53.779 53.684 0.094 RESID 70 (A): CB 18.200 18.200 18.277 -0.077 RESID 70 (A): H 6.892 6.892 7.497 -0.605 RESID 71 (G): N 109.407 109.407 112.569 -3.162 RESID 71 (G): CA 45.346 45.346 44.994 0.352 RESID 71 (G): H 9.144 9.144 8.980 0.164 RESID 72 (L): N 119.969 119.969 122.795 -2.826 RESID 72 (L): HA 4.860 4.860 4.676 0.184 RESID 72 (L): CA 52.076 52.076 52.123 -0.047 RESID 72 (L): CB 41.464 41.464 41.547 -0.083 RESID 72 (L): H 8.255 8.255 8.119 0.136 RESID 73 (P): HA 4.838 4.838 4.647 0.191 RESID 73 (P): CA 61.510 61.510 62.790 -1.280 RESID 73 (P): CB 31.407 31.407 32.186 -0.779 RESID 74 (V): N 121.438 121.438 119.911 1.527 RESID 74 (V): HA 3.489 3.489 3.923 -0.434 RESID 74 (V): CA 65.653 65.653 64.345 1.308 RESID 74 (V): CB 31.323 31.323 32.261 -0.938 RESID 74 (V): H 7.729 7.729 8.364 -0.635 RESID 75 (T): N 108.826 108.826 109.163 -0.337 RESID 75 (T): HA 5.015 5.015 4.564 0.451 RESID 75 (T): CA 59.822 59.822 59.180 0.642 RESID 75 (T): CB 74.087 74.087 71.762 2.325 RESID 75 (T): H 8.763 8.763 8.100 0.663 RESID 76 (R): HA 3.930 3.930 3.762 0.168 RESID 77 (S): N 114.493 114.493 114.454 0.039 RESID 77 (S): HA 4.133 4.133 4.146 -0.013 RESID 77 (S): CA 60.600 60.600 61.599 -0.999 RESID 77 (S): CB 62.378 62.378 62.900 -0.522 RESID 77 (S): H 8.231 8.231 7.911 0.320 RESID 78 (D): N 120.698 120.698 122.794 -2.096 RESID 78 (D): HA 4.408 4.408 4.294 0.114 RESID 78 (D): CA 58.079 58.079 57.487 0.592 RESID 78 (D): CB 43.334 43.334 40.402 2.932 RESID 78 (D): H 7.388 7.388 8.039 -0.651 RESID 79 (A): N 120.570 120.570 122.593 -2.023 RESID 79 (A): HA 3.724 3.724 3.845 -0.121 RESID 79 (A): CA 54.901 54.901 55.081 -0.180 RESID 79 (A): CB 19.746 19.746 18.183 1.563 RESID 79 (A): H 7.873 7.873 8.258 -0.386 RESID 80 (R): N 116.347 116.347 118.979 -2.632 RESID 80 (R): HA 3.808 3.808 3.942 -0.134 RESID 80 (R): CA 61.567 61.567 59.506 2.061 RESID 80 (R): CB 30.431 30.431 30.201 0.230 RESID 80 (R): H 8.117 8.117 8.083 0.034 RESID 81 (V): N 119.158 119.158 120.426 -1.268 RESID 81 (V): HA 3.668 3.668 3.868 -0.200 RESID 81 (V): CA 66.913 66.913 66.747 0.166 RESID 81 (V): CB 31.772 31.772 31.747 0.025 RESID 81 (V): H 7.373 7.373 8.119 -0.746 RESID 82 (L): N 118.515 118.515 121.742 -3.227 RESID 82 (L): HA 4.112 4.112 3.865 0.247 RESID 82 (L): CA 58.255 58.255 58.687 -0.432 RESID 82 (L): CB 41.504 41.504 41.909 -0.405 RESID 82 (L): H 7.589 7.589 8.366 -0.777 RESID 83 (I): N 121.181 121.181 119.323 1.858 RESID 83 (I): HA 3.774 3.774 3.662 0.112 RESID 83 (I): CA 65.831 65.831 65.800 0.031 RESID 83 (I): CB 38.588 38.588 37.998 0.590 RESID 83 (I): H 8.755 8.755 8.286 0.469 RESID 84 (F): N 123.192 123.192 120.645 2.547 RESID 84 (F): HA 4.162 4.162 4.129 0.033 RESID 84 (F): CA 62.656 62.656 62.217 0.439 RESID 84 (F): CB 39.064 39.064 39.215 -0.151 RESID 84 (F): H 8.683 8.683 8.724 -0.041 RESID 85 (N): N 118.056 118.056 118.558 -0.502 RESID 85 (N): HA 4.465 4.465 4.295 0.170 RESID 85 (N): CA 56.147 56.147 56.434 -0.287 RESID 85 (N): CB 37.903 37.903 38.566 -0.663 RESID 85 (N): H 8.892 8.892 8.694 0.198 RESID 86 (D): N 120.374 120.374 120.986 -0.612 RESID 86 (D): HA 4.452 4.452 4.352 0.100 RESID 86 (D): CA 57.297 57.297 57.755 -0.458 RESID 86 (D): CB 42.267 42.267 40.965 1.302 RESID 86 (D): H 8.146 8.146 8.366 -0.220 RESID 87 (W): N 121.401 121.401 121.632 -0.231 RESID 87 (W): HA 3.957 3.957 4.110 -0.153 RESID 87 (W): CA 61.787 61.787 61.919 -0.132 RESID 87 (W): CB 27.946 27.946 29.582 -1.637 RESID 87 (W): H 8.121 8.121 8.500 -0.379 RESID 88 (E): N 117.779 117.779 118.095 -0.316 RESID 88 (E): HA 2.946 2.946 3.161 -0.215 RESID 88 (E): CA 59.670 59.670 59.721 -0.051 RESID 88 (E): CB 29.540 29.540 28.965 0.575 RESID 88 (E): H 8.613 8.613 8.448 0.165 RESID 89 (E): N 116.209 116.209 119.815 -3.606 RESID 89 (E): HA 4.001 4.001 3.871 0.130 RESID 89 (E): CA 58.490 58.490 59.364 -0.874 RESID 89 (E): CB 29.888 29.888 29.527 0.361 RESID 89 (E): H 7.456 7.456 7.976 -0.520 RESID 90 (R): N 119.957 119.957 118.421 1.536 RESID 90 (R): HA 3.953 3.953 3.969 -0.016 RESID 90 (R): CA 58.577 58.577 57.813 0.764 RESID 90 (R): CB 31.731 31.731 29.651 2.080 RESID 90 (R): H 8.134 8.134 8.173 -0.039 RESID 91 (K): N 118.871 118.871 120.336 -1.465 RESID 91 (K): HA 3.672 3.672 4.052 -0.380 RESID 91 (K): CA 57.710 57.710 58.141 -0.431 RESID 91 (K): CB 30.505 30.505 31.509 -1.004 RESID 91 (K): H 8.325 8.325 8.108 0.217 RESID 92 (R): N 117.453 117.453 118.686 -1.233 RESID 92 (R): HA 3.875 3.875 3.950 -0.075 RESID 92 (R): CA 58.881 58.881 58.433 0.448 RESID 92 (R): CB 29.785 29.785 30.082 -0.298 RESID 92 (R): H 7.069 7.069 7.878 -0.809 RESID 93 (S): N 110.842 110.842 113.839 -2.997 RESID 93 (S): HA 4.513 4.513 4.225 0.288 RESID 93 (S): CA 58.762 58.762 60.356 -1.594 RESID 93 (S): CB 64.164 64.164 63.938 0.226 RESID 93 (S): H 7.427 7.427 7.701 -0.274 RESID 94 (E): N 121.732 121.732 119.074 2.658 RESID 94 (E): HA 3.677 3.677 4.037 -0.360 RESID 94 (E): CA 52.886 52.886 52.651 0.235 RESID 94 (E): CB 30.054 30.054 30.110 -0.056 RESID 94 (E): H 7.629 7.629 7.704 -0.075 RESID 95 (P): HA 4.308 4.308 4.398 -0.090 RESID 95 (P): CA 64.631 64.631 63.951 0.680 RESID 95 (P): CB 31.484 31.484 32.041 -0.557 RESID 96 (W): N 115.321 115.321 116.185 -0.864 RESID 96 (W): HA 4.655 4.655 4.721 -0.066 RESID 96 (W): CA 56.766 56.766 54.240 2.526 RESID 96 (W): CB 28.016 28.016 28.383 -0.367 RESID 96 (W): H 6.840 6.840 6.885 -0.045 RESID 97 (L): N 125.159 125.159 123.510 1.649 RESID 97 (L): HA 4.177 4.177 4.264 -0.087 RESID 97 (L): CA 56.099 56.099 55.088 1.011 RESID 97 (L): CB 43.228 43.228 42.251 0.977 RESID 97 (L): H 7.287 7.287 7.293 -0.006 RESID 98 (R): N 128.515 128.515 127.955 0.560 RESID 98 (R): HA 4.588 4.588 4.530 0.058 RESID 98 (R): CA 55.090 55.090 54.413 0.677 RESID 98 (R): CB 31.336 31.336 31.095 0.241 RESID 98 (R): H 8.898 8.898 8.568 0.330 RESID 99 (L): N 127.834 127.834 123.831 4.003 RESID 99 (L): HA 3.596 3.596 4.199 -0.603 RESID 99 (L): CA 54.578 54.578 53.635 0.943 RESID 99 (L): CB 40.174 40.174 43.238 -3.064 RESID 99 (L): H 8.362 8.362 8.082 0.280 RESID 100 (D): N 127.038 127.038 126.533 0.505 RESID 100 (D): HA 4.712 4.712 4.551 0.161 RESID 100 (D): CA 53.014 53.014 53.803 -0.789 RESID 100 (D): CB 41.398 41.398 42.050 -0.652 RESID 100 (D): H 7.998 7.998 8.450 -0.452 RESID 101 (M): N 122.551 122.551 119.177 3.374 RESID 101 (M): HA 4.533 4.533 4.780 -0.247 RESID 101 (M): CA 53.583 53.583 54.665 -1.082 RESID 101 (M): CB 33.400 33.400 33.740 -0.340 RESID 101 (M): H 8.761 8.761 8.012 0.749 RESID 102 (S): N 116.261 116.261 116.777 -0.516 RESID 102 (S): HA 4.191 4.191 4.377 -0.186 RESID 102 (S): CA 58.655 58.655 58.158 0.497 RESID 102 (S): CB 64.764 64.764 64.344 0.420 RESID 102 (S): H 8.212 8.212 8.007 0.205 RESID 103 (D): N 121.700 121.700 123.101 -1.401 RESID 103 (D): HA 3.813 3.813 4.085 -0.272 RESID 103 (D): CA 57.468 57.468 58.450 -0.982 RESID 103 (D): CB 38.784 38.784 40.399 -1.615 RESID 103 (D): H 8.791 8.791 8.901 -0.110 RESID 104 (K): N 116.308 116.308 119.441 -3.133 RESID 104 (K): HA 3.781 3.781 4.167 -0.386 RESID 104 (K): CA 59.839 59.839 58.982 0.857 RESID 104 (K): CB 32.172 32.172 31.879 0.293 RESID 104 (K): H 7.886 7.886 8.194 -0.308 RESID 105 (A): N 122.364 122.364 122.056 0.308 RESID 105 (A): HA 3.960 3.960 4.156 -0.196 RESID 105 (A): CA 55.038 55.038 54.994 0.044 RESID 105 (A): CB 17.941 17.941 18.270 -0.329 RESID 105 (A): H 7.343 7.343 7.808 -0.465 RESID 106 (I): N 119.713 119.713 119.239 0.474 RESID 106 (I): HA 3.478 3.478 3.640 -0.162 RESID 106 (I): CA 66.198 66.198 65.690 0.508 RESID 106 (I): CB 37.523 37.523 37.756 -0.233 RESID 106 (I): H 8.124 8.124 8.178 -0.054 RESID 107 (F): N 117.557 117.557 118.649 -1.092 RESID 107 (F): HA 4.446 4.446 4.624 -0.178 RESID 107 (F): CA 56.927 56.927 59.561 -2.634 RESID 107 (F): CB 37.264 37.264 37.989 -0.725 RESID 107 (F): H 8.448 8.448 8.004 0.444 RESID 108 (R): N 117.407 117.407 118.840 -1.433 RESID 108 (R): HA 4.083 4.083 4.265 -0.182 RESID 108 (R): CA 58.629 58.629 58.072 0.557 RESID 108 (R): CB 30.460 30.460 29.950 0.510 RESID 108 (R): H 7.568 7.568 8.419 -0.851 RESID 109 (R): N 117.561 117.561 118.910 -1.349 RESID 109 (R): HA 3.998 3.998 4.084 -0.086 RESID 109 (R): CA 57.555 57.555 58.550 -0.995 RESID 109 (R): CB 31.587 31.587 31.240 0.347 RESID 109 (R): H 7.281 7.281 8.012 -0.731 RESID 110 (Y): N 116.115 116.115 117.298 -1.183 RESID 110 (Y): HA 5.328 5.328 5.120 0.208 RESID 110 (Y): CA 54.502 54.502 54.922 -0.420 RESID 110 (Y): CB 38.489 38.489 39.307 -0.818 RESID 110 (Y): H 8.877 8.877 8.258 0.619 RESID 111 (P): HA 4.479 4.479 4.679 -0.200 RESID 111 (P): CA 64.793 64.793 64.284 0.509 RESID 111 (P): CB 31.671 31.671 32.113 -0.442 RESID 112 (H): N 116.277 116.277 116.973 -0.696 RESID 112 (H): HA 4.432 4.432 4.515 -0.083 RESID 112 (H): CA 58.474 58.474 57.600 0.874 RESID 112 (H): CB 28.821 28.821 28.097 0.724 RESID 112 (H): H 8.300 8.300 8.463 -0.163 RESID 113 (L): N 120.770 120.770 119.237 1.533 RESID 113 (L): HA 4.101 4.101 4.118 -0.017 RESID 113 (L): CA 54.203 54.203 55.657 -1.454 RESID 113 (L): CB 41.877 41.877 40.682 1.195 RESID 113 (L): H 7.518 7.518 7.183 0.335 N HA C CA CB H RESID 60 (L): -0.374 -0.006 ----- -0.235 0.105 -0.215 RESID 61 (A): -0.249 -0.043 ----- 0.403 -0.259 0.247 RESID 62 (A): 1.052 -0.293 ----- 0.576 -0.775 -0.470 RESID 63 (L): -1.967 -0.116 ----- -0.917 -1.091 -0.219 RESID 64 (H): 3.316 -0.352 ----- 0.965 -0.115 -0.081 RESID 65 (A): ----- 0.047 ----- 0.216 0.009 ----- RESID 66 (D): 0.108 -0.044 ----- -0.730 -0.035 0.076 RESID 67 (G): -4.393 ----- ----- 0.205 ----- 0.063 RESID 68 (P): ----- -0.133 ----- -0.784 -0.085 ----- RESID 69 (H): 1.541 -0.040 ----- 0.348 0.152 0.388 RESID 70 (A): -1.314 -0.541 ----- 0.094 -0.077 -0.605 RESID 71 (G): -3.162 ----- ----- 0.352 ----- 0.164 RESID 72 (L): -2.826 0.184 ----- -0.047 -0.083 0.136 RESID 73 (P): ----- 0.191 ----- -1.280 -0.779 ----- RESID 74 (V): 1.527 -0.434 ----- 1.308 -0.938 -0.635 RESID 75 (T): -0.337 0.451 ----- 0.642 2.325 0.663 RESID 76 (R): ----- 0.168 ----- ----- ----- ----- RESID 77 (S): 0.039 -0.013 ----- -0.999 -0.522 0.320 RESID 78 (D): -2.096 0.114 ----- 0.592 2.932 -0.651 RESID 79 (A): -2.023 -0.121 ----- -0.180 1.563 -0.386 RESID 80 (R): -2.632 -0.134 ----- 2.061 0.230 0.034 RESID 81 (V): -1.268 -0.200 ----- 0.166 0.025 -0.746 RESID 82 (L): -3.227 0.247 ----- -0.432 -0.405 -0.777 RESID 83 (I): 1.858 0.112 ----- 0.031 0.590 0.469 RESID 84 (F): 2.547 0.033 ----- 0.439 -0.151 -0.041 RESID 85 (N): -0.502 0.170 ----- -0.287 -0.663 0.198 RESID 86 (D): -0.612 0.100 ----- -0.458 1.302 -0.220 RESID 87 (W): -0.231 -0.153 ----- -0.132 -1.637 -0.379 RESID 88 (E): -0.316 -0.215 ----- -0.051 0.575 0.165 RESID 89 (E): -3.606 0.130 ----- -0.874 0.361 -0.520 RESID 90 (R): 1.536 -0.016 ----- 0.764 2.080 -0.039 RESID 91 (K): -1.465 -0.380 ----- -0.431 -1.004 0.217 RESID 92 (R): -1.233 -0.075 ----- 0.448 -0.298 -0.809 RESID 93 (S): -2.997 0.288 ----- -1.594 0.226 -0.274 RESID 94 (E): 2.658 -0.360 ----- 0.235 -0.056 -0.075 RESID 95 (P): ----- -0.090 ----- 0.680 -0.557 ----- RESID 96 (W): -0.864 -0.066 ----- 2.526 -0.367 -0.045 RESID 97 (L): 1.649 -0.087 ----- 1.011 0.977 -0.006 RESID 98 (R): 0.560 0.058 ----- 0.677 0.241 0.330 RESID 99 (L): 4.003 -0.603 ----- 0.943 -3.064 0.280 RESID 100 (D): 0.505 0.161 ----- -0.789 -0.652 -0.452 RESID 101 (M): 3.374 -0.247 ----- -1.082 -0.340 0.749 RESID 102 (S): -0.516 -0.186 ----- 0.497 0.420 0.205 RESID 103 (D): -1.401 -0.272 ----- -0.982 -1.615 -0.110 RESID 104 (K): -3.133 -0.386 ----- 0.857 0.293 -0.308 RESID 105 (A): 0.308 -0.196 ----- 0.044 -0.329 -0.465 RESID 106 (I): 0.474 -0.162 ----- 0.508 -0.233 -0.054 RESID 107 (F): -1.092 -0.178 ----- -2.634 -0.725 0.444 RESID 108 (R): -1.433 -0.182 ----- 0.557 0.510 -0.851 RESID 109 (R): -1.349 -0.086 ----- -0.995 0.347 -0.731 RESID 110 (Y): -1.183 0.208 ----- -0.420 -0.818 0.619 RESID 111 (P): ----- -0.200 ----- 0.509 -0.442 ----- RESID 112 (H): -0.696 -0.083 ----- 0.874 0.724 -0.163 RESID 113 (L): 1.533 -0.017 ----- -1.454 1.195 0.335 DATA CS_STAT_INFO N RMS: 1.972 ppm Count: 49 Average Difference: 0.448 +/- 1.940 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 57 Average Difference: 0.045 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.894 ppm Count: 54 Average Difference: -0.040 +/- 0.902 ppm DATA CS_STAT_INFO CB RMS: 0.992 ppm Count: 52 Average Difference: 0.042 +/- 1.001 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 49 Average Difference: 0.093 +/- 0.412 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 59 (A): N 123.352 123.352 125.530 -2.178 RESID 59 (A): HA 4.284 4.284 4.575 -0.291 RESID 59 (A): CA 52.296 52.296 51.986 0.310 RESID 59 (A): CB 19.633 19.633 21.169 -1.536 RESID 59 (A): H 7.997 7.997 8.466 -0.469 RESID 60 (L): N 120.985 120.985 120.857 0.128 RESID 60 (L): HA 4.453 4.453 4.366 0.087 RESID 60 (L): CA 54.287 54.287 54.874 -0.588 RESID 60 (L): CB 43.255 43.255 42.833 0.422 RESID 60 (L): H 8.169 8.169 8.361 -0.192 RESID 61 (A): N 125.303 125.303 124.568 0.735 RESID 61 (A): HA 4.497 4.497 4.596 -0.099 RESID 61 (A): CA 51.227 51.227 50.690 0.537 RESID 61 (A): CB 20.176 20.176 21.531 -1.355 RESID 61 (A): H 8.445 8.445 8.000 0.445 RESID 62 (A): N 127.804 127.804 125.961 1.843 RESID 62 (A): HA 4.316 4.316 4.641 -0.325 RESID 62 (A): CA 52.009 52.009 51.222 0.787 RESID 62 (A): CB 18.985 18.985 19.854 -0.869 RESID 62 (A): H 8.583 8.583 9.027 -0.444 RESID 63 (L): N 120.096 120.096 121.488 -1.392 RESID 63 (L): HA 4.884 4.884 4.983 -0.099 RESID 63 (L): CA 51.892 51.892 52.822 -0.930 RESID 63 (L): CB 44.132 44.132 45.301 -1.169 RESID 63 (L): H 8.077 8.077 8.236 -0.159 RESID 64 (H): N 122.245 122.245 119.147 3.098 RESID 64 (H): HA 4.240 4.240 4.603 -0.363 RESID 64 (H): CA 58.026 58.026 57.003 1.023 RESID 64 (H): CB 31.338 31.338 31.275 0.063 RESID 64 (H): H 8.629 8.629 8.714 -0.085 RESID 65 (A): HA 4.350 4.350 4.283 0.067 RESID 65 (A): CA 53.349 53.349 53.265 0.084 RESID 65 (A): CB 19.718 19.718 19.670 0.048 RESID 66 (D): N 115.211 115.211 114.874 0.337 RESID 66 (D): HA 4.689 4.689 4.734 -0.045 RESID 66 (D): CA 52.522 52.522 53.253 -0.731 RESID 66 (D): CB 42.751 42.751 42.836 -0.085 RESID 66 (D): H 7.869 7.869 7.798 0.071 RESID 67 (G): N 105.349 105.349 109.716 -4.367 RESID 67 (G): CA 45.266 45.266 45.018 0.248 RESID 67 (G): H 8.441 8.441 8.368 0.073 RESID 68 (P): HA 4.119 4.119 4.245 -0.126 RESID 68 (P): CA 64.204 64.204 65.001 -0.797 RESID 68 (P): CB 31.521 31.521 31.616 -0.095 RESID 69 (H): N 116.893 116.893 115.440 1.453 RESID 69 (H): HA 4.685 4.685 4.729 -0.044 RESID 69 (H): CA 52.986 52.986 52.638 0.348 RESID 69 (H): CB 29.477 29.477 29.303 0.174 RESID 69 (H): H 8.503 8.503 8.180 0.323 RESID 70 (A): N 120.705 120.705 122.010 -1.305 RESID 70 (A): HA 3.567 3.567 4.119 -0.552 RESID 70 (A): CA 53.779 53.779 53.694 0.085 RESID 70 (A): CB 18.200 18.200 18.291 -0.091 RESID 70 (A): H 6.892 6.892 7.424 -0.532 RESID 71 (G): N 109.407 109.407 113.874 -4.467 RESID 71 (G): CA 45.346 45.346 44.997 0.349 RESID 71 (G): H 9.144 9.144 9.031 0.113 RESID 72 (L): N 119.969 119.969 121.839 -1.870 RESID 72 (L): HA 4.860 4.860 4.781 0.079 RESID 72 (L): CA 52.076 52.076 52.548 -0.472 RESID 72 (L): CB 41.464 41.464 41.725 -0.261 RESID 72 (L): H 8.255 8.255 8.209 0.046 RESID 73 (P): HA 4.838 4.838 4.679 0.159 RESID 73 (P): CA 61.510 61.510 62.809 -1.299 RESID 73 (P): CB 31.407 31.407 32.192 -0.785 RESID 74 (V): N 121.438 121.438 120.008 1.430 RESID 74 (V): HA 3.489 3.489 3.917 -0.428 RESID 74 (V): CA 65.653 65.653 64.055 1.598 RESID 74 (V): CB 31.323 31.323 32.147 -0.824 RESID 74 (V): H 7.729 7.729 8.251 -0.522 RESID 75 (T): N 108.826 108.826 108.800 0.026 RESID 75 (T): HA 5.015 5.015 4.560 0.455 RESID 75 (T): CA 59.822 59.822 59.200 0.622 RESID 75 (T): CB 74.087 74.087 71.841 2.246 RESID 75 (T): H 8.763 8.763 8.051 0.712 RESID 76 (R): HA 3.930 3.930 3.769 0.161 RESID 77 (S): N 114.493 114.493 113.621 0.872 RESID 77 (S): HA 4.133 4.133 4.138 -0.005 RESID 77 (S): CA 60.600 60.600 61.044 -0.444 RESID 77 (S): CB 62.378 62.378 62.774 -0.396 RESID 77 (S): H 8.231 8.231 8.310 -0.079 RESID 78 (D): N 120.698 120.698 124.001 -3.303 RESID 78 (D): HA 4.408 4.408 4.277 0.131 RESID 78 (D): CA 58.079 58.079 57.419 0.660 RESID 78 (D): CB 43.334 43.334 40.378 2.956 RESID 78 (D): H 7.388 7.388 8.202 -0.814 RESID 79 (A): N 120.570 120.570 122.393 -1.823 RESID 79 (A): HA 3.724 3.724 3.779 -0.055 RESID 79 (A): CA 54.901 54.901 55.091 -0.190 RESID 79 (A): CB 19.746 19.746 18.166 1.579 RESID 79 (A): H 7.873 7.873 8.192 -0.319 RESID 80 (R): N 116.347 116.347 119.003 -2.656 RESID 80 (R): HA 3.808 3.808 4.021 -0.213 RESID 80 (R): CA 61.567 61.567 59.325 2.242 RESID 80 (R): CB 30.431 30.431 30.308 0.123 RESID 80 (R): H 8.117 8.117 7.904 0.213 RESID 81 (V): N 119.158 119.158 120.063 -0.905 RESID 81 (V): HA 3.668 3.668 3.809 -0.141 RESID 81 (V): CA 66.913 66.913 66.875 0.038 RESID 81 (V): CB 31.772 31.772 31.589 0.183 RESID 81 (V): H 7.373 7.373 8.252 -0.879 RESID 82 (L): N 118.515 118.515 121.299 -2.784 RESID 82 (L): HA 4.112 4.112 3.863 0.249 RESID 82 (L): CA 58.255 58.255 58.624 -0.369 RESID 82 (L): CB 41.504 41.504 41.512 -0.008 RESID 82 (L): H 7.589 7.589 8.353 -0.764 RESID 83 (I): N 121.181 121.181 119.482 1.699 RESID 83 (I): HA 3.774 3.774 3.662 0.112 RESID 83 (I): CA 65.831 65.831 65.629 0.202 RESID 83 (I): CB 38.588 38.588 37.905 0.683 RESID 83 (I): H 8.755 8.755 8.200 0.555 RESID 84 (F): N 123.192 123.192 121.045 2.147 RESID 84 (F): HA 4.162 4.162 4.115 0.047 RESID 84 (F): CA 62.656 62.656 62.577 0.079 RESID 84 (F): CB 39.064 39.064 39.123 -0.059 RESID 84 (F): H 8.683 8.683 8.596 0.087 RESID 85 (N): N 118.056 118.056 117.796 0.260 RESID 85 (N): HA 4.465 4.465 4.336 0.129 RESID 85 (N): CA 56.147 56.147 56.038 0.109 RESID 85 (N): CB 37.903 37.903 37.734 0.169 RESID 85 (N): H 8.892 8.892 8.606 0.286 RESID 86 (D): N 120.374 120.374 121.841 -1.467 RESID 86 (D): HA 4.452 4.452 4.428 0.024 RESID 86 (D): CA 57.297 57.297 57.891 -0.593 RESID 86 (D): CB 42.267 42.267 40.876 1.391 RESID 86 (D): H 8.146 8.146 8.533 -0.387 RESID 87 (W): N 121.401 121.401 121.629 -0.228 RESID 87 (W): HA 3.957 3.957 4.126 -0.169 RESID 87 (W): CA 61.787 61.787 61.759 0.028 RESID 87 (W): CB 27.946 27.946 29.550 -1.605 RESID 87 (W): H 8.121 8.121 8.627 -0.506 RESID 88 (E): N 117.779 117.779 117.671 0.108 RESID 88 (E): HA 2.946 2.946 3.220 -0.274 RESID 88 (E): CA 59.670 59.670 59.861 -0.191 RESID 88 (E): CB 29.540 29.540 28.968 0.572 RESID 88 (E): H 8.613 8.613 8.408 0.205 RESID 89 (E): N 116.209 116.209 120.458 -4.249 RESID 89 (E): HA 4.001 4.001 3.930 0.071 RESID 89 (E): CA 58.490 58.490 59.319 -0.829 RESID 89 (E): CB 29.888 29.888 29.511 0.377 RESID 89 (E): H 7.456 7.456 8.017 -0.561 RESID 90 (R): N 119.957 119.957 118.529 1.428 RESID 90 (R): HA 3.953 3.953 3.925 0.028 RESID 90 (R): CA 58.577 58.577 58.844 -0.267 RESID 90 (R): CB 31.731 31.731 29.942 1.789 RESID 90 (R): H 8.134 8.134 8.395 -0.261 RESID 91 (K): N 118.871 118.871 120.275 -1.404 RESID 91 (K): HA 3.672 3.672 4.002 -0.330 RESID 91 (K): CA 57.710 57.710 58.731 -1.021 RESID 91 (K): CB 30.505 30.505 31.655 -1.150 RESID 91 (K): H 8.325 8.325 8.148 0.177 RESID 92 (R): N 117.453 117.453 118.544 -1.091 RESID 92 (R): HA 3.875 3.875 3.930 -0.055 RESID 92 (R): CA 58.881 58.881 58.455 0.426 RESID 92 (R): CB 29.785 29.785 30.112 -0.327 RESID 92 (R): H 7.069 7.069 7.744 -0.675 RESID 93 (S): N 110.842 110.842 113.917 -3.075 RESID 93 (S): HA 4.513 4.513 4.236 0.277 RESID 93 (S): CA 58.762 58.762 60.400 -1.638 RESID 93 (S): CB 64.164 64.164 63.988 0.176 RESID 93 (S): H 7.427 7.427 7.713 -0.286 RESID 94 (E): N 121.732 121.732 118.856 2.876 RESID 94 (E): HA 3.677 3.677 4.038 -0.361 RESID 94 (E): CA 52.886 52.886 52.823 0.063 RESID 94 (E): CB 30.054 30.054 30.480 -0.426 RESID 94 (E): H 7.629 7.629 7.726 -0.097 RESID 95 (P): HA 4.308 4.308 4.371 -0.063 RESID 95 (P): CA 64.631 64.631 64.112 0.519 RESID 95 (P): CB 31.484 31.484 31.861 -0.377 RESID 96 (W): N 115.321 115.321 117.237 -1.916 RESID 96 (W): HA 4.655 4.655 4.773 -0.118 RESID 96 (W): CA 56.766 56.766 53.636 3.130 RESID 96 (W): CB 28.016 28.016 28.367 -0.351 RESID 96 (W): H 6.840 6.840 6.936 -0.096 RESID 97 (L): N 125.159 125.159 124.094 1.065 RESID 97 (L): HA 4.177 4.177 4.617 -0.440 RESID 97 (L): CA 56.099 56.099 54.533 1.566 RESID 97 (L): CB 43.228 43.228 42.077 1.151 RESID 97 (L): H 7.287 7.287 7.249 0.038 RESID 98 (R): N 128.515 128.515 127.558 0.957 RESID 98 (R): HA 4.588 4.588 4.651 -0.063 RESID 98 (R): CA 55.090 55.090 55.453 -0.363 RESID 98 (R): CB 31.336 31.336 31.338 -0.002 RESID 98 (R): H 8.898 8.898 8.622 0.276 RESID 99 (L): N 127.834 127.834 124.393 3.441 RESID 99 (L): HA 3.596 3.596 4.270 -0.674 RESID 99 (L): CA 54.578 54.578 54.125 0.453 RESID 99 (L): CB 40.174 40.174 43.020 -2.846 RESID 99 (L): H 8.362 8.362 8.438 -0.076 RESID 100 (D): N 127.038 127.038 127.756 -0.718 RESID 100 (D): HA 4.712 4.712 4.974 -0.262 RESID 100 (D): CA 53.014 53.014 54.210 -1.196 RESID 100 (D): CB 41.398 41.398 44.431 -3.033 RESID 100 (D): H 7.998 7.998 8.543 -0.545 RESID 101 (M): N 122.551 122.551 117.785 4.766 RESID 101 (M): HA 4.533 4.533 4.679 -0.146 RESID 101 (M): CA 53.583 53.583 54.695 -1.112 RESID 101 (M): CB 33.400 33.400 34.069 -0.669 RESID 101 (M): H 8.761 8.761 8.796 -0.035 RESID 102 (S): N 116.261 116.261 116.837 -0.576 RESID 102 (S): HA 4.191 4.191 3.941 0.250 RESID 102 (S): CA 58.655 58.655 57.607 1.048 RESID 102 (S): CB 64.764 64.764 65.149 -0.385 RESID 102 (S): H 8.212 8.212 7.750 0.462 RESID 103 (D): N 121.700 121.700 120.949 0.751 RESID 103 (D): HA 3.813 3.813 3.935 -0.122 RESID 103 (D): CA 57.468 57.468 57.340 0.128 RESID 103 (D): CB 38.784 38.784 39.891 -1.107 RESID 103 (D): H 8.791 8.791 8.510 0.281 RESID 104 (K): N 116.308 116.308 119.788 -3.480 RESID 104 (K): HA 3.781 3.781 4.184 -0.403 RESID 104 (K): CA 59.839 59.839 59.131 0.708 RESID 104 (K): CB 32.172 32.172 32.127 0.045 RESID 104 (K): H 7.886 7.886 8.197 -0.311 RESID 105 (A): N 122.364 122.364 122.768 -0.404 RESID 105 (A): HA 3.960 3.960 4.046 -0.086 RESID 105 (A): CA 55.038 55.038 55.208 -0.170 RESID 105 (A): CB 17.941 17.941 18.259 -0.318 RESID 105 (A): H 7.343 7.343 7.565 -0.222 RESID 106 (I): N 119.713 119.713 119.082 0.631 RESID 106 (I): HA 3.478 3.478 3.743 -0.265 RESID 106 (I): CA 66.198 66.198 63.412 2.786 RESID 106 (I): CB 37.523 37.523 36.332 1.191 RESID 106 (I): H 8.124 8.124 8.468 -0.344 RESID 107 (F): N 117.557 117.557 118.595 -1.038 RESID 107 (F): HA 4.446 4.446 4.628 -0.182 RESID 107 (F): CA 56.927 56.927 59.417 -2.490 RESID 107 (F): CB 37.264 37.264 37.859 -0.596 RESID 107 (F): H 8.448 8.448 8.210 0.238 RESID 108 (R): N 117.407 117.407 119.138 -1.731 RESID 108 (R): HA 4.083 4.083 4.183 -0.100 RESID 108 (R): CA 58.629 58.629 58.261 0.368 RESID 108 (R): CB 30.460 30.460 29.898 0.562 RESID 108 (R): H 7.568 7.568 8.506 -0.938 RESID 109 (R): N 117.561 117.561 116.081 1.480 RESID 109 (R): HA 3.998 3.998 4.173 -0.175 RESID 109 (R): CA 57.555 57.555 57.912 -0.357 RESID 109 (R): CB 31.587 31.587 31.338 0.249 RESID 109 (R): H 7.281 7.281 7.937 -0.656 RESID 110 (Y): N 116.115 116.115 117.606 -1.491 RESID 110 (Y): HA 5.328 5.328 5.096 0.232 RESID 110 (Y): CA 54.502 54.502 55.294 -0.792 RESID 110 (Y): CB 38.489 38.489 39.179 -0.691 RESID 110 (Y): H 8.877 8.877 8.309 0.568 RESID 111 (P): HA 4.479 4.479 4.650 -0.171 RESID 111 (P): CA 64.793 64.793 64.309 0.484 RESID 111 (P): CB 31.671 31.671 32.088 -0.417 RESID 112 (H): N 116.277 116.277 117.084 -0.807 RESID 112 (H): HA 4.432 4.432 4.522 -0.090 RESID 112 (H): CA 58.474 58.474 57.680 0.794 RESID 112 (H): CB 28.821 28.821 28.191 0.630 RESID 112 (H): H 8.300 8.300 8.507 -0.207 RESID 113 (L): N 120.770 120.770 119.411 1.359 RESID 113 (L): HA 4.101 4.101 4.148 -0.047 RESID 113 (L): CA 54.203 54.203 55.473 -1.270 RESID 113 (L): CB 41.877 41.877 40.662 1.215 RESID 113 (L): H 7.518 7.518 7.189 0.329 N HA C CA CB H RESID 60 (L): 0.128 0.087 ----- -0.588 0.422 -0.192 RESID 61 (A): 0.735 -0.099 ----- 0.537 -1.355 0.445 RESID 62 (A): 1.843 -0.325 ----- 0.787 -0.869 -0.444 RESID 63 (L): -1.392 -0.099 ----- -0.930 -1.169 -0.159 RESID 64 (H): 3.098 -0.363 ----- 1.023 0.063 -0.085 RESID 65 (A): ----- 0.067 ----- 0.084 0.048 ----- RESID 66 (D): 0.337 -0.045 ----- -0.731 -0.085 0.071 RESID 67 (G): -4.367 ----- ----- 0.248 ----- 0.073 RESID 68 (P): ----- -0.126 ----- -0.797 -0.095 ----- RESID 69 (H): 1.453 -0.044 ----- 0.348 0.174 0.323 RESID 70 (A): -1.305 -0.552 ----- 0.085 -0.091 -0.532 RESID 71 (G): -4.467 ----- ----- 0.349 ----- 0.113 RESID 72 (L): -1.870 0.079 ----- -0.472 -0.261 0.046 RESID 73 (P): ----- 0.159 ----- -1.299 -0.785 ----- RESID 74 (V): 1.430 -0.428 ----- 1.598 -0.824 -0.522 RESID 75 (T): 0.026 0.455 ----- 0.622 2.246 0.712 RESID 76 (R): ----- 0.161 ----- ----- ----- ----- RESID 77 (S): 0.872 -0.005 ----- -0.444 -0.396 -0.079 RESID 78 (D): -3.303 0.131 ----- 0.660 2.956 -0.814 RESID 79 (A): -1.823 -0.055 ----- -0.190 1.579 -0.319 RESID 80 (R): -2.656 -0.213 ----- 2.242 0.123 0.213 RESID 81 (V): -0.905 -0.141 ----- 0.038 0.183 -0.879 RESID 82 (L): -2.784 0.249 ----- -0.369 -0.008 -0.764 RESID 83 (I): 1.699 0.112 ----- 0.202 0.683 0.555 RESID 84 (F): 2.147 0.047 ----- 0.079 -0.059 0.087 RESID 85 (N): 0.260 0.129 ----- 0.109 0.169 0.286 RESID 86 (D): -1.467 0.024 ----- -0.593 1.391 -0.387 RESID 87 (W): -0.228 -0.169 ----- 0.028 -1.605 -0.506 RESID 88 (E): 0.108 -0.274 ----- -0.191 0.572 0.205 RESID 89 (E): -4.249 0.071 ----- -0.829 0.377 -0.561 RESID 90 (R): 1.428 0.028 ----- -0.267 1.789 -0.261 RESID 91 (K): -1.404 -0.330 ----- -1.021 -1.150 0.177 RESID 92 (R): -1.091 -0.055 ----- 0.426 -0.327 -0.675 RESID 93 (S): -3.075 0.277 ----- -1.638 0.176 -0.286 RESID 94 (E): 2.876 -0.361 ----- 0.063 -0.426 -0.097 RESID 95 (P): ----- -0.063 ----- 0.519 -0.377 ----- RESID 96 (W): -1.916 -0.118 ----- 3.130 -0.351 -0.096 RESID 97 (L): 1.065 -0.440 ----- 1.566 1.151 0.038 RESID 98 (R): 0.957 -0.063 ----- -0.363 -0.002 0.276 RESID 99 (L): 3.441 -0.674 ----- 0.453 -2.846 -0.076 RESID 100 (D): -0.718 -0.262 ----- -1.196 -3.033 -0.545 RESID 101 (M): 4.766 -0.146 ----- -1.112 -0.669 -0.035 RESID 102 (S): -0.576 0.250 ----- 1.048 -0.385 0.462 RESID 103 (D): 0.751 -0.122 ----- 0.128 -1.107 0.281 RESID 104 (K): -3.480 -0.403 ----- 0.708 0.045 -0.311 RESID 105 (A): -0.404 -0.086 ----- -0.170 -0.318 -0.222 RESID 106 (I): 0.631 -0.265 ----- 2.786 1.191 -0.344 RESID 107 (F): -1.038 -0.182 ----- -2.490 -0.596 0.238 RESID 108 (R): -1.731 -0.100 ----- 0.368 0.562 -0.938 RESID 109 (R): 1.480 -0.175 ----- -0.357 0.249 -0.656 RESID 110 (Y): -1.491 0.232 ----- -0.792 -0.691 0.568 RESID 111 (P): ----- -0.171 ----- 0.484 -0.417 ----- RESID 112 (H): -0.807 -0.090 ----- 0.794 0.630 -0.207 RESID 113 (L): 1.359 -0.047 ----- -1.270 1.215 0.329 DATA CS_STAT_INFO N RMS: 2.097 ppm Count: 49 Average Difference: 0.364 +/- 2.086 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 57 Average Difference: 0.055 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.010 ppm Count: 54 Average Difference: -0.069 +/- 1.017 ppm DATA CS_STAT_INFO CB RMS: 1.076 ppm Count: 52 Average Difference: 0.074 +/- 1.084 ppm DATA CS_STAT_INFO HN RMS: 0.420 ppm Count: 49 Average Difference: 0.122 +/- 0.406 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 59 (A): N 123.352 123.352 122.600 0.752 RESID 59 (A): HA 4.284 4.284 4.779 -0.495 RESID 59 (A): CA 52.296 52.296 52.091 0.205 RESID 59 (A): CB 19.633 19.633 19.569 0.064 RESID 59 (A): H 7.997 7.997 8.159 -0.162 RESID 60 (L): N 120.985 120.985 122.136 -1.151 RESID 60 (L): HA 4.453 4.453 4.321 0.132 RESID 60 (L): CA 54.287 54.287 55.212 -0.925 RESID 60 (L): CB 43.255 43.255 42.499 0.756 RESID 60 (L): H 8.169 8.169 8.061 0.108 RESID 61 (A): N 125.303 125.303 126.625 -1.322 RESID 61 (A): HA 4.497 4.497 4.712 -0.215 RESID 61 (A): CA 51.227 51.227 50.787 0.440 RESID 61 (A): CB 20.176 20.176 21.716 -1.540 RESID 61 (A): H 8.445 8.445 8.105 0.340 RESID 62 (A): N 127.804 127.804 126.158 1.646 RESID 62 (A): HA 4.316 4.316 4.659 -0.343 RESID 62 (A): CA 52.009 52.009 51.171 0.838 RESID 62 (A): CB 18.985 18.985 19.904 -0.919 RESID 62 (A): H 8.583 8.583 9.109 -0.526 RESID 63 (L): N 120.096 120.096 121.282 -1.186 RESID 63 (L): HA 4.884 4.884 4.996 -0.112 RESID 63 (L): CA 51.892 51.892 52.814 -0.922 RESID 63 (L): CB 44.132 44.132 45.415 -1.283 RESID 63 (L): H 8.077 8.077 8.229 -0.152 RESID 64 (H): N 122.245 122.245 118.624 3.621 RESID 64 (H): HA 4.240 4.240 4.621 -0.381 RESID 64 (H): CA 58.026 58.026 56.734 1.292 RESID 64 (H): CB 31.338 31.338 31.711 -0.373 RESID 64 (H): H 8.629 8.629 8.655 -0.026 RESID 65 (A): HA 4.350 4.350 4.335 0.015 RESID 65 (A): CA 53.349 53.349 52.950 0.399 RESID 65 (A): CB 19.718 19.718 19.592 0.126 RESID 66 (D): N 115.211 115.211 115.093 0.118 RESID 66 (D): HA 4.689 4.689 4.670 0.019 RESID 66 (D): CA 52.522 52.522 53.069 -0.547 RESID 66 (D): CB 42.751 42.751 42.975 -0.224 RESID 66 (D): H 7.869 7.869 7.896 -0.028 RESID 67 (G): N 105.349 105.349 108.457 -3.108 RESID 67 (G): CA 45.266 45.266 44.905 0.361 RESID 67 (G): H 8.441 8.441 8.498 -0.057 RESID 68 (P): HA 4.119 4.119 4.254 -0.135 RESID 68 (P): CA 64.204 64.204 65.000 -0.796 RESID 68 (P): CB 31.521 31.521 31.616 -0.094 RESID 69 (H): N 116.893 116.893 115.404 1.489 RESID 69 (H): HA 4.685 4.685 4.731 -0.046 RESID 69 (H): CA 52.986 52.986 52.622 0.364 RESID 69 (H): CB 29.477 29.477 29.288 0.188 RESID 69 (H): H 8.503 8.503 8.094 0.409 RESID 70 (A): N 120.705 120.705 122.012 -1.307 RESID 70 (A): HA 3.567 3.567 4.113 -0.546 RESID 70 (A): CA 53.779 53.779 53.676 0.103 RESID 70 (A): CB 18.200 18.200 18.273 -0.073 RESID 70 (A): H 6.892 6.892 7.502 -0.610 RESID 71 (G): N 109.407 109.407 112.508 -3.101 RESID 71 (G): CA 45.346 45.346 45.004 0.342 RESID 71 (G): H 9.144 9.144 8.968 0.176 RESID 72 (L): N 119.969 119.969 122.664 -2.695 RESID 72 (L): HA 4.860 4.860 4.693 0.167 RESID 72 (L): CA 52.076 52.076 52.010 0.066 RESID 72 (L): CB 41.464 41.464 41.637 -0.173 RESID 72 (L): H 8.255 8.255 8.212 0.043 RESID 73 (P): HA 4.838 4.838 4.692 0.146 RESID 73 (P): CA 61.510 61.510 62.755 -1.245 RESID 73 (P): CB 31.407 31.407 32.200 -0.793 RESID 74 (V): N 121.438 121.438 120.055 1.383 RESID 74 (V): HA 3.489 3.489 3.943 -0.454 RESID 74 (V): CA 65.653 65.653 63.980 1.673 RESID 74 (V): CB 31.323 31.323 32.185 -0.862 RESID 74 (V): H 7.729 7.729 8.259 -0.530 RESID 75 (T): N 108.826 108.826 109.928 -1.102 RESID 75 (T): HA 5.015 5.015 4.612 0.403 RESID 75 (T): CA 59.822 59.822 59.227 0.595 RESID 75 (T): CB 74.087 74.087 71.932 2.155 RESID 75 (T): H 8.763 8.763 8.230 0.533 RESID 76 (R): HA 3.930 3.930 3.804 0.126 RESID 77 (S): N 114.493 114.493 115.188 -0.695 RESID 77 (S): HA 4.133 4.133 4.138 -0.005 RESID 77 (S): CA 60.600 60.600 62.020 -1.420 RESID 77 (S): CB 62.378 62.378 62.777 -0.399 RESID 77 (S): H 8.231 8.231 8.377 -0.146 RESID 78 (D): N 120.698 120.698 122.681 -1.983 RESID 78 (D): HA 4.408 4.408 4.328 0.080 RESID 78 (D): CA 58.079 58.079 57.389 0.690 RESID 78 (D): CB 43.334 43.334 40.373 2.961 RESID 78 (D): H 7.388 7.388 8.017 -0.629 RESID 79 (A): N 120.570 120.570 122.625 -2.055 RESID 79 (A): HA 3.724 3.724 3.821 -0.097 RESID 79 (A): CA 54.901 54.901 55.117 -0.216 RESID 79 (A): CB 19.746 19.746 18.227 1.519 RESID 79 (A): H 7.873 7.873 8.237 -0.364 RESID 80 (R): N 116.347 116.347 119.106 -2.759 RESID 80 (R): HA 3.808 3.808 3.962 -0.154 RESID 80 (R): CA 61.567 61.567 59.464 2.103 RESID 80 (R): CB 30.431 30.431 30.351 0.080 RESID 80 (R): H 8.117 8.117 8.123 -0.006 RESID 81 (V): N 119.158 119.158 119.970 -0.812 RESID 81 (V): HA 3.668 3.668 3.878 -0.210 RESID 81 (V): CA 66.913 66.913 66.852 0.061 RESID 81 (V): CB 31.772 31.772 31.678 0.094 RESID 81 (V): H 7.373 7.373 8.269 -0.896 RESID 82 (L): N 118.515 118.515 121.584 -3.069 RESID 82 (L): HA 4.112 4.112 3.887 0.225 RESID 82 (L): CA 58.255 58.255 58.618 -0.363 RESID 82 (L): CB 41.504 41.504 41.537 -0.033 RESID 82 (L): H 7.589 7.589 8.336 -0.747 RESID 83 (I): N 121.181 121.181 119.406 1.775 RESID 83 (I): HA 3.774 3.774 3.617 0.157 RESID 83 (I): CA 65.831 65.831 65.660 0.171 RESID 83 (I): CB 38.588 38.588 37.872 0.716 RESID 83 (I): H 8.755 8.755 8.233 0.522 RESID 84 (F): N 123.192 123.192 120.109 3.083 RESID 84 (F): HA 4.162 4.162 3.990 0.172 RESID 84 (F): CA 62.656 62.656 62.011 0.645 RESID 84 (F): CB 39.064 39.064 39.220 -0.156 RESID 84 (F): H 8.683 8.683 8.567 0.116 RESID 85 (N): N 118.056 118.056 118.505 -0.449 RESID 85 (N): HA 4.465 4.465 4.479 -0.014 RESID 85 (N): CA 56.147 56.147 56.224 -0.077 RESID 85 (N): CB 37.903 37.903 38.715 -0.812 RESID 85 (N): H 8.892 8.892 8.635 0.257 RESID 86 (D): N 120.374 120.374 122.083 -1.709 RESID 86 (D): HA 4.452 4.452 4.344 0.108 RESID 86 (D): CA 57.297 57.297 58.219 -0.922 RESID 86 (D): CB 42.267 42.267 40.928 1.339 RESID 86 (D): H 8.146 8.146 8.415 -0.269 RESID 87 (W): N 121.401 121.401 121.454 -0.053 RESID 87 (W): HA 3.957 3.957 4.086 -0.129 RESID 87 (W): CA 61.787 61.787 61.807 -0.021 RESID 87 (W): CB 27.946 27.946 29.489 -1.543 RESID 87 (W): H 8.121 8.121 8.305 -0.184 RESID 88 (E): N 117.779 117.779 118.188 -0.409 RESID 88 (E): HA 2.946 2.946 3.216 -0.270 RESID 88 (E): CA 59.670 59.670 59.713 -0.043 RESID 88 (E): CB 29.540 29.540 28.887 0.653 RESID 88 (E): H 8.613 8.613 8.415 0.198 RESID 89 (E): N 116.209 116.209 119.397 -3.188 RESID 89 (E): HA 4.001 4.001 3.944 0.057 RESID 89 (E): CA 58.490 58.490 59.097 -0.607 RESID 89 (E): CB 29.888 29.888 29.433 0.455 RESID 89 (E): H 7.456 7.456 7.872 -0.416 RESID 90 (R): N 119.957 119.957 118.273 1.684 RESID 90 (R): HA 3.953 3.953 3.936 0.017 RESID 90 (R): CA 58.577 58.577 58.741 -0.164 RESID 90 (R): CB 31.731 31.731 29.939 1.792 RESID 90 (R): H 8.134 8.134 8.334 -0.200 RESID 91 (K): N 118.871 118.871 120.527 -1.656 RESID 91 (K): HA 3.672 3.672 4.009 -0.337 RESID 91 (K): CA 57.710 57.710 58.626 -0.916 RESID 91 (K): CB 30.505 30.505 31.645 -1.140 RESID 91 (K): H 8.325 8.325 8.133 0.192 RESID 92 (R): N 117.453 117.453 118.358 -0.905 RESID 92 (R): HA 3.875 3.875 3.938 -0.063 RESID 92 (R): CA 58.881 58.881 58.455 0.426 RESID 92 (R): CB 29.785 29.785 30.036 -0.251 RESID 92 (R): H 7.069 7.069 7.835 -0.766 RESID 93 (S): N 110.842 110.842 113.951 -3.109 RESID 93 (S): HA 4.513 4.513 4.239 0.274 RESID 93 (S): CA 58.762 58.762 60.265 -1.503 RESID 93 (S): CB 64.164 64.164 63.841 0.323 RESID 93 (S): H 7.427 7.427 7.795 -0.368 RESID 94 (E): N 121.732 121.732 119.243 2.489 RESID 94 (E): HA 3.677 3.677 4.064 -0.387 RESID 94 (E): CA 52.886 52.886 52.783 0.103 RESID 94 (E): CB 30.054 30.054 30.487 -0.433 RESID 94 (E): H 7.629 7.629 7.865 -0.236 RESID 95 (P): HA 4.308 4.308 4.366 -0.058 RESID 95 (P): CA 64.631 64.631 64.197 0.434 RESID 95 (P): CB 31.484 31.484 31.837 -0.353 RESID 96 (W): N 115.321 115.321 117.009 -1.688 RESID 96 (W): HA 4.655 4.655 4.791 -0.136 RESID 96 (W): CA 56.766 56.766 53.562 3.204 RESID 96 (W): CB 28.016 28.016 28.396 -0.380 RESID 96 (W): H 6.840 6.840 6.860 -0.020 RESID 97 (L): N 125.159 125.159 123.334 1.825 RESID 97 (L): HA 4.177 4.177 4.378 -0.201 RESID 97 (L): CA 56.099 56.099 54.981 1.118 RESID 97 (L): CB 43.228 43.228 42.171 1.057 RESID 97 (L): H 7.287 7.287 7.103 0.184 RESID 98 (R): N 128.515 128.515 128.325 0.190 RESID 98 (R): HA 4.588 4.588 4.658 -0.070 RESID 98 (R): CA 55.090 55.090 55.774 -0.684 RESID 98 (R): CB 31.336 31.336 31.317 0.019 RESID 98 (R): H 8.898 8.898 8.566 0.332 RESID 99 (L): N 127.834 127.834 121.768 6.066 RESID 99 (L): HA 3.596 3.596 4.226 -0.630 RESID 99 (L): CA 54.578 54.578 54.138 0.440 RESID 99 (L): CB 40.174 40.174 43.138 -2.964 RESID 99 (L): H 8.362 8.362 8.313 0.049 RESID 100 (D): N 127.038 127.038 126.046 0.992 RESID 100 (D): HA 4.712 4.712 4.553 0.159 RESID 100 (D): CA 53.014 53.014 53.730 -0.716 RESID 100 (D): CB 41.398 41.398 43.112 -1.714 RESID 100 (D): H 7.998 7.998 8.321 -0.323 RESID 101 (M): N 122.551 122.551 118.683 3.868 RESID 101 (M): HA 4.533 4.533 4.400 0.133 RESID 101 (M): CA 53.583 53.583 54.378 -0.795 RESID 101 (M): CB 33.400 33.400 34.282 -0.881 RESID 101 (M): H 8.761 8.761 6.235 2.526 RESID 102 (S): N 116.261 116.261 115.840 0.421 RESID 102 (S): HA 4.191 4.191 4.215 -0.024 RESID 102 (S): CA 58.655 58.655 57.713 0.942 RESID 102 (S): CB 64.764 64.764 65.112 -0.348 RESID 102 (S): H 8.212 8.212 7.536 0.676 RESID 103 (D): N 121.700 121.700 122.722 -1.022 RESID 103 (D): HA 3.813 3.813 3.932 -0.119 RESID 103 (D): CA 57.468 57.468 57.877 -0.409 RESID 103 (D): CB 38.784 38.784 40.337 -1.553 RESID 103 (D): H 8.791 8.791 8.742 0.049 RESID 104 (K): N 116.308 116.308 118.997 -2.689 RESID 104 (K): HA 3.781 3.781 4.212 -0.431 RESID 104 (K): CA 59.839 59.839 58.954 0.885 RESID 104 (K): CB 32.172 32.172 31.624 0.548 RESID 104 (K): H 7.886 7.886 7.829 0.057 RESID 105 (A): N 122.364 122.364 122.476 -0.112 RESID 105 (A): HA 3.960 3.960 4.079 -0.119 RESID 105 (A): CA 55.038 55.038 54.908 0.130 RESID 105 (A): CB 17.941 17.941 18.064 -0.123 RESID 105 (A): H 7.343 7.343 7.706 -0.363 RESID 106 (I): N 119.713 119.713 119.202 0.511 RESID 106 (I): HA 3.478 3.478 3.603 -0.125 RESID 106 (I): CA 66.198 66.198 65.702 0.496 RESID 106 (I): CB 37.523 37.523 37.720 -0.197 RESID 106 (I): H 8.124 8.124 8.310 -0.186 RESID 107 (F): N 117.557 117.557 119.193 -1.636 RESID 107 (F): HA 4.446 4.446 4.513 -0.067 RESID 107 (F): CA 56.927 56.927 59.254 -2.327 RESID 107 (F): CB 37.264 37.264 37.899 -0.635 RESID 107 (F): H 8.448 8.448 8.036 0.412 RESID 108 (R): N 117.407 117.407 118.444 -1.037 RESID 108 (R): HA 4.083 4.083 4.145 -0.062 RESID 108 (R): CA 58.629 58.629 58.843 -0.214 RESID 108 (R): CB 30.460 30.460 30.247 0.213 RESID 108 (R): H 7.568 7.568 8.334 -0.766 RESID 109 (R): N 117.561 117.561 118.464 -0.903 RESID 109 (R): HA 3.998 3.998 4.104 -0.106 RESID 109 (R): CA 57.555 57.555 58.267 -0.712 RESID 109 (R): CB 31.587 31.587 31.550 0.037 RESID 109 (R): H 7.281 7.281 7.884 -0.603 RESID 110 (Y): N 116.115 116.115 117.414 -1.299 RESID 110 (Y): HA 5.328 5.328 5.099 0.229 RESID 110 (Y): CA 54.502 54.502 55.039 -0.537 RESID 110 (Y): CB 38.489 38.489 39.571 -1.082 RESID 110 (Y): H 8.877 8.877 8.271 0.606 RESID 111 (P): HA 4.479 4.479 4.569 -0.090 RESID 111 (P): CA 64.793 64.793 64.394 0.399 RESID 111 (P): CB 31.671 31.671 32.151 -0.480 RESID 112 (H): N 116.277 116.277 114.855 1.422 RESID 112 (H): HA 4.432 4.432 4.436 -0.004 RESID 112 (H): CA 58.474 58.474 57.147 1.327 RESID 112 (H): CB 28.821 28.821 27.709 1.112 RESID 112 (H): H 8.300 8.300 8.475 -0.175 RESID 113 (L): N 120.770 120.770 119.576 1.194 RESID 113 (L): HA 4.101 4.101 4.116 -0.015 RESID 113 (L): CA 54.203 54.203 55.337 -1.134 RESID 113 (L): CB 41.877 41.877 40.491 1.386 RESID 113 (L): H 7.518 7.518 7.070 0.448 N HA C CA CB H RESID 60 (L): -1.151 0.132 ----- -0.925 0.756 0.108 RESID 61 (A): -1.322 -0.215 ----- 0.440 -1.540 0.340 RESID 62 (A): 1.646 -0.343 ----- 0.838 -0.919 -0.526 RESID 63 (L): -1.186 -0.112 ----- -0.922 -1.283 -0.152 RESID 64 (H): 3.621 -0.381 ----- 1.292 -0.373 -0.026 RESID 65 (A): ----- 0.015 ----- 0.399 0.126 ----- RESID 66 (D): 0.118 0.019 ----- -0.547 -0.224 -0.028 RESID 67 (G): -3.108 ----- ----- 0.361 ----- -0.057 RESID 68 (P): ----- -0.135 ----- -0.796 -0.094 ----- RESID 69 (H): 1.489 -0.046 ----- 0.364 0.188 0.409 RESID 70 (A): -1.307 -0.546 ----- 0.103 -0.073 -0.610 RESID 71 (G): -3.101 ----- ----- 0.342 ----- 0.176 RESID 72 (L): -2.695 0.167 ----- 0.066 -0.173 0.043 RESID 73 (P): ----- 0.146 ----- -1.245 -0.793 ----- RESID 74 (V): 1.383 -0.454 ----- 1.673 -0.862 -0.530 RESID 75 (T): -1.102 0.403 ----- 0.595 2.155 0.533 RESID 76 (R): ----- 0.126 ----- ----- ----- ----- RESID 77 (S): -0.695 -0.005 ----- -1.420 -0.399 -0.146 RESID 78 (D): -1.983 0.080 ----- 0.690 2.961 -0.629 RESID 79 (A): -2.055 -0.097 ----- -0.216 1.519 -0.364 RESID 80 (R): -2.759 -0.154 ----- 2.103 0.080 -0.006 RESID 81 (V): -0.812 -0.210 ----- 0.061 0.094 -0.896 RESID 82 (L): -3.069 0.225 ----- -0.363 -0.033 -0.747 RESID 83 (I): 1.775 0.157 ----- 0.171 0.716 0.522 RESID 84 (F): 3.083 0.172 ----- 0.645 -0.156 0.116 RESID 85 (N): -0.449 -0.014 ----- -0.077 -0.812 0.257 RESID 86 (D): -1.709 0.108 ----- -0.922 1.339 -0.269 RESID 87 (W): -0.053 -0.129 ----- -0.021 -1.543 -0.184 RESID 88 (E): -0.409 -0.270 ----- -0.043 0.653 0.198 RESID 89 (E): -3.188 0.057 ----- -0.607 0.455 -0.416 RESID 90 (R): 1.684 0.017 ----- -0.164 1.792 -0.200 RESID 91 (K): -1.656 -0.337 ----- -0.916 -1.140 0.192 RESID 92 (R): -0.905 -0.063 ----- 0.426 -0.251 -0.766 RESID 93 (S): -3.109 0.274 ----- -1.503 0.323 -0.368 RESID 94 (E): 2.489 -0.387 ----- 0.103 -0.433 -0.236 RESID 95 (P): ----- -0.058 ----- 0.434 -0.353 ----- RESID 96 (W): -1.688 -0.136 ----- 3.204 -0.380 -0.020 RESID 97 (L): 1.825 -0.201 ----- 1.118 1.057 0.184 RESID 98 (R): 0.190 -0.070 ----- -0.684 0.019 0.332 RESID 99 (L): 6.066 -0.630 ----- 0.440 -2.964 0.049 RESID 100 (D): 0.992 0.159 ----- -0.716 -1.714 -0.323 RESID 101 (M): 3.868 0.133 ----- -0.795 -0.881 2.526 RESID 102 (S): 0.421 -0.024 ----- 0.942 -0.348 0.676 RESID 103 (D): -1.022 -0.119 ----- -0.409 -1.553 0.049 RESID 104 (K): -2.689 -0.431 ----- 0.885 0.548 0.057 RESID 105 (A): -0.112 -0.119 ----- 0.130 -0.123 -0.363 RESID 106 (I): 0.511 -0.125 ----- 0.496 -0.197 -0.186 RESID 107 (F): -1.636 -0.067 ----- -2.327 -0.635 0.412 RESID 108 (R): -1.037 -0.062 ----- -0.214 0.213 -0.766 RESID 109 (R): -0.903 -0.106 ----- -0.712 0.037 -0.603 RESID 110 (Y): -1.299 0.229 ----- -0.537 -1.082 0.606 RESID 111 (P): ----- -0.090 ----- 0.399 -0.480 ----- RESID 112 (H): 1.422 -0.004 ----- 1.327 1.112 -0.175 RESID 113 (L): 1.194 -0.015 ----- -1.134 1.386 0.448 DATA CS_STAT_INFO N RMS: 2.053 ppm Count: 49 Average Difference: 0.279 +/- 2.055 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 57 Average Difference: 0.038 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.940 ppm Count: 54 Average Difference: -0.038 +/- 0.948 ppm DATA CS_STAT_INFO CB RMS: 1.034 ppm Count: 52 Average Difference: 0.081 +/- 1.041 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 49 Average Difference: 0.031 +/- 0.539 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 59 (A): N 123.352 123.352 123.614 -0.262 RESID 59 (A): HA 4.284 4.284 4.550 -0.266 RESID 59 (A): CA 52.296 52.296 51.868 0.428 RESID 59 (A): CB 19.633 19.633 20.017 -0.384 RESID 59 (A): H 7.997 7.997 7.798 0.199 RESID 60 (L): N 120.985 120.985 120.703 0.282 RESID 60 (L): HA 4.453 4.453 4.429 0.024 RESID 60 (L): CA 54.287 54.287 54.458 -0.171 RESID 60 (L): CB 43.255 43.255 42.173 1.081 RESID 60 (L): H 8.169 8.169 8.252 -0.083 RESID 61 (A): N 125.303 125.303 125.272 0.031 RESID 61 (A): HA 4.497 4.497 4.484 0.013 RESID 61 (A): CA 51.227 51.227 50.932 0.295 RESID 61 (A): CB 20.176 20.176 20.345 -0.169 RESID 61 (A): H 8.445 8.445 8.175 0.270 RESID 62 (A): N 127.804 127.804 126.365 1.439 RESID 62 (A): HA 4.316 4.316 4.640 -0.324 RESID 62 (A): CA 52.009 52.009 51.361 0.648 RESID 62 (A): CB 18.985 18.985 19.782 -0.797 RESID 62 (A): H 8.583 8.583 9.066 -0.483 RESID 63 (L): N 120.096 120.096 122.154 -2.058 RESID 63 (L): HA 4.884 4.884 5.008 -0.124 RESID 63 (L): CA 51.892 51.892 52.791 -0.899 RESID 63 (L): CB 44.132 44.132 45.203 -1.071 RESID 63 (L): H 8.077 8.077 8.320 -0.243 RESID 64 (H): N 122.245 122.245 119.033 3.212 RESID 64 (H): HA 4.240 4.240 4.593 -0.353 RESID 64 (H): CA 58.026 58.026 57.096 0.930 RESID 64 (H): CB 31.338 31.338 31.377 -0.039 RESID 64 (H): H 8.629 8.629 8.707 -0.078 RESID 65 (A): HA 4.350 4.350 4.295 0.055 RESID 65 (A): CA 53.349 53.349 53.222 0.127 RESID 65 (A): CB 19.718 19.718 19.683 0.035 RESID 66 (D): N 115.211 115.211 114.952 0.259 RESID 66 (D): HA 4.689 4.689 4.735 -0.046 RESID 66 (D): CA 52.522 52.522 53.252 -0.730 RESID 66 (D): CB 42.751 42.751 42.801 -0.050 RESID 66 (D): H 7.869 7.869 7.801 0.068 RESID 67 (G): N 105.349 105.349 109.694 -4.345 RESID 67 (G): CA 45.266 45.266 45.033 0.233 RESID 67 (G): H 8.441 8.441 8.374 0.067 RESID 68 (P): HA 4.119 4.119 4.256 -0.137 RESID 68 (P): CA 64.204 64.204 64.985 -0.781 RESID 68 (P): CB 31.521 31.521 31.617 -0.096 RESID 69 (H): N 116.893 116.893 115.411 1.482 RESID 69 (H): HA 4.685 4.685 4.735 -0.050 RESID 69 (H): CA 52.986 52.986 52.632 0.354 RESID 69 (H): CB 29.477 29.477 29.317 0.160 RESID 69 (H): H 8.503 8.503 8.150 0.353 RESID 70 (A): N 120.705 120.705 122.009 -1.304 RESID 70 (A): HA 3.567 3.567 4.111 -0.544 RESID 70 (A): CA 53.779 53.779 53.702 0.077 RESID 70 (A): CB 18.200 18.200 18.299 -0.099 RESID 70 (A): H 6.892 6.892 7.502 -0.610 RESID 71 (G): N 109.407 109.407 112.567 -3.160 RESID 71 (G): CA 45.346 45.346 44.993 0.353 RESID 71 (G): H 9.144 9.144 8.997 0.147 RESID 72 (L): N 119.969 119.969 122.845 -2.876 RESID 72 (L): HA 4.860 4.860 4.685 0.175 RESID 72 (L): CA 52.076 52.076 52.147 -0.071 RESID 72 (L): CB 41.464 41.464 41.582 -0.118 RESID 72 (L): H 8.255 8.255 8.218 0.037 RESID 73 (P): HA 4.838 4.838 4.661 0.177 RESID 73 (P): CA 61.510 61.510 62.794 -1.284 RESID 73 (P): CB 31.407 31.407 32.210 -0.803 RESID 74 (V): N 121.438 121.438 120.182 1.256 RESID 74 (V): HA 3.489 3.489 3.900 -0.411 RESID 74 (V): CA 65.653 65.653 64.518 1.135 RESID 74 (V): CB 31.323 31.323 32.204 -0.881 RESID 74 (V): H 7.729 7.729 8.368 -0.639 RESID 75 (T): N 108.826 108.826 109.161 -0.335 RESID 75 (T): HA 5.015 5.015 4.634 0.381 RESID 75 (T): CA 59.822 59.822 59.090 0.732 RESID 75 (T): CB 74.087 74.087 71.822 2.265 RESID 75 (T): H 8.763 8.763 7.998 0.765 RESID 76 (R): HA 3.930 3.930 3.646 0.284 RESID 77 (S): N 114.493 114.493 114.397 0.096 RESID 77 (S): HA 4.133 4.133 4.098 0.035 RESID 77 (S): CA 60.600 60.600 61.709 -1.109 RESID 77 (S): CB 62.378 62.378 62.841 -0.463 RESID 77 (S): H 8.231 8.231 8.314 -0.083 RESID 78 (D): N 120.698 120.698 122.429 -1.731 RESID 78 (D): HA 4.408 4.408 4.326 0.082 RESID 78 (D): CA 58.079 58.079 57.382 0.697 RESID 78 (D): CB 43.334 43.334 40.395 2.939 RESID 78 (D): H 7.388 7.388 8.005 -0.617 RESID 79 (A): N 120.570 120.570 122.751 -2.181 RESID 79 (A): HA 3.724 3.724 3.865 -0.141 RESID 79 (A): CA 54.901 54.901 55.170 -0.269 RESID 79 (A): CB 19.746 19.746 18.182 1.564 RESID 79 (A): H 7.873 7.873 8.380 -0.507 RESID 80 (R): N 116.347 116.347 119.231 -2.884 RESID 80 (R): HA 3.808 3.808 4.026 -0.218 RESID 80 (R): CA 61.567 61.567 59.511 2.056 RESID 80 (R): CB 30.431 30.431 30.302 0.129 RESID 80 (R): H 8.117 8.117 8.053 0.064 RESID 81 (V): N 119.158 119.158 119.960 -0.802 RESID 81 (V): HA 3.668 3.668 3.873 -0.205 RESID 81 (V): CA 66.913 66.913 66.991 -0.078 RESID 81 (V): CB 31.772 31.772 31.742 0.029 RESID 81 (V): H 7.373 7.373 8.052 -0.679 RESID 82 (L): N 118.515 118.515 121.783 -3.268 RESID 82 (L): HA 4.112 4.112 3.865 0.247 RESID 82 (L): CA 58.255 58.255 58.685 -0.430 RESID 82 (L): CB 41.504 41.504 41.917 -0.413 RESID 82 (L): H 7.589 7.589 8.312 -0.723 RESID 83 (I): N 121.181 121.181 119.221 1.960 RESID 83 (I): HA 3.774 3.774 3.651 0.123 RESID 83 (I): CA 65.831 65.831 65.775 0.056 RESID 83 (I): CB 38.588 38.588 37.950 0.638 RESID 83 (I): H 8.755 8.755 8.216 0.539 RESID 84 (F): N 123.192 123.192 119.744 3.448 RESID 84 (F): HA 4.162 4.162 4.102 0.060 RESID 84 (F): CA 62.656 62.656 62.041 0.615 RESID 84 (F): CB 39.064 39.064 39.272 -0.208 RESID 84 (F): H 8.683 8.683 8.562 0.121 RESID 85 (N): N 118.056 118.056 118.727 -0.671 RESID 85 (N): HA 4.465 4.465 4.536 -0.071 RESID 85 (N): CA 56.147 56.147 56.241 -0.094 RESID 85 (N): CB 37.903 37.903 38.773 -0.870 RESID 85 (N): H 8.892 8.892 8.656 0.236 RESID 86 (D): N 120.374 120.374 121.894 -1.520 RESID 86 (D): HA 4.452 4.452 4.375 0.077 RESID 86 (D): CA 57.297 57.297 57.969 -0.672 RESID 86 (D): CB 42.267 42.267 40.882 1.385 RESID 86 (D): H 8.146 8.146 8.478 -0.332 RESID 87 (W): N 121.401 121.401 121.234 0.167 RESID 87 (W): HA 3.957 3.957 4.201 -0.244 RESID 87 (W): CA 61.787 61.787 61.326 0.461 RESID 87 (W): CB 27.946 27.946 29.664 -1.718 RESID 87 (W): H 8.121 8.121 8.211 -0.090 RESID 88 (E): N 117.779 117.779 117.858 -0.079 RESID 88 (E): HA 2.946 2.946 3.271 -0.325 RESID 88 (E): CA 59.670 59.670 59.475 0.195 RESID 88 (E): CB 29.540 29.540 28.971 0.569 RESID 88 (E): H 8.613 8.613 8.414 0.199 RESID 89 (E): N 116.209 116.209 120.664 -4.455 RESID 89 (E): HA 4.001 4.001 3.982 0.019 RESID 89 (E): CA 58.490 58.490 58.993 -0.503 RESID 89 (E): CB 29.888 29.888 29.337 0.551 RESID 89 (E): H 7.456 7.456 8.019 -0.563 RESID 90 (R): N 119.957 119.957 117.998 1.959 RESID 90 (R): HA 3.953 3.953 3.940 0.013 RESID 90 (R): CA 58.577 58.577 58.292 0.285 RESID 90 (R): CB 31.731 31.731 29.665 2.067 RESID 90 (R): H 8.134 8.134 8.406 -0.272 RESID 91 (K): N 118.871 118.871 120.526 -1.655 RESID 91 (K): HA 3.672 3.672 4.019 -0.347 RESID 91 (K): CA 57.710 57.710 58.755 -1.045 RESID 91 (K): CB 30.505 30.505 31.657 -1.152 RESID 91 (K): H 8.325 8.325 8.176 0.149 RESID 92 (R): N 117.453 117.453 118.368 -0.915 RESID 92 (R): HA 3.875 3.875 3.938 -0.063 RESID 92 (R): CA 58.881 58.881 58.405 0.476 RESID 92 (R): CB 29.785 29.785 30.118 -0.333 RESID 92 (R): H 7.069 7.069 7.752 -0.683 RESID 93 (S): N 110.842 110.842 114.062 -3.220 RESID 93 (S): HA 4.513 4.513 4.242 0.271 RESID 93 (S): CA 58.762 58.762 60.429 -1.667 RESID 93 (S): CB 64.164 64.164 63.995 0.169 RESID 93 (S): H 7.427 7.427 7.753 -0.326 RESID 94 (E): N 121.732 121.732 118.989 2.743 RESID 94 (E): HA 3.677 3.677 4.075 -0.398 RESID 94 (E): CA 52.886 52.886 52.715 0.171 RESID 94 (E): CB 30.054 30.054 30.589 -0.535 RESID 94 (E): H 7.629 7.629 7.699 -0.070 RESID 95 (P): HA 4.308 4.308 4.370 -0.062 RESID 95 (P): CA 64.631 64.631 63.557 1.074 RESID 95 (P): CB 31.484 31.484 32.061 -0.577 RESID 96 (W): N 115.321 115.321 116.272 -0.951 RESID 96 (W): HA 4.655 4.655 4.711 -0.056 RESID 96 (W): CA 56.766 56.766 55.135 1.631 RESID 96 (W): CB 28.016 28.016 28.536 -0.520 RESID 96 (W): H 6.840 6.840 6.756 0.084 RESID 97 (L): N 125.159 125.159 124.184 0.975 RESID 97 (L): HA 4.177 4.177 4.532 -0.355 RESID 97 (L): CA 56.099 56.099 54.784 1.315 RESID 97 (L): CB 43.228 43.228 41.970 1.258 RESID 97 (L): H 7.287 7.287 7.182 0.105 RESID 98 (R): N 128.515 128.515 127.916 0.599 RESID 98 (R): HA 4.588 4.588 4.560 0.028 RESID 98 (R): CA 55.090 55.090 54.952 0.139 RESID 98 (R): CB 31.336 31.336 31.001 0.335 RESID 98 (R): H 8.898 8.898 8.676 0.222 RESID 99 (L): N 127.834 127.834 127.229 0.605 RESID 99 (L): HA 3.596 3.596 4.234 -0.638 RESID 99 (L): CA 54.578 54.578 53.628 0.950 RESID 99 (L): CB 40.174 40.174 42.858 -2.683 RESID 99 (L): H 8.362 8.362 8.475 -0.113 RESID 100 (D): N 127.038 127.038 127.249 -0.211 RESID 100 (D): HA 4.712 4.712 4.058 0.654 RESID 100 (D): CA 53.014 53.014 53.446 -0.432 RESID 100 (D): CB 41.398 41.398 43.381 -1.983 RESID 100 (D): H 7.998 7.998 8.393 -0.395 RESID 101 (M): N 122.551 122.551 118.231 4.320 RESID 101 (M): HA 4.533 4.533 4.594 -0.061 RESID 101 (M): CA 53.583 53.583 54.878 -1.295 RESID 101 (M): CB 33.400 33.400 33.988 -0.588 RESID 101 (M): H 8.761 8.761 6.976 1.785 RESID 102 (S): N 116.261 116.261 119.400 -3.139 RESID 102 (S): HA 4.191 4.191 4.338 -0.147 RESID 102 (S): CA 58.655 58.655 59.339 -0.684 RESID 102 (S): CB 64.764 64.764 63.922 0.842 RESID 102 (S): H 8.212 8.212 7.905 0.307 RESID 103 (D): N 121.700 121.700 124.111 -2.411 RESID 103 (D): HA 3.813 3.813 4.144 -0.331 RESID 103 (D): CA 57.468 57.468 58.197 -0.729 RESID 103 (D): CB 38.784 38.784 40.950 -2.166 RESID 103 (D): H 8.791 8.791 9.057 -0.266 RESID 104 (K): N 116.308 116.308 119.329 -3.021 RESID 104 (K): HA 3.781 3.781 4.149 -0.368 RESID 104 (K): CA 59.839 59.839 59.168 0.671 RESID 104 (K): CB 32.172 32.172 31.170 1.002 RESID 104 (K): H 7.886 7.886 8.318 -0.432 RESID 105 (A): N 122.364 122.364 122.304 0.060 RESID 105 (A): HA 3.960 3.960 4.203 -0.243 RESID 105 (A): CA 55.038 55.038 54.820 0.218 RESID 105 (A): CB 17.941 17.941 17.956 -0.015 RESID 105 (A): H 7.343 7.343 7.141 0.202 RESID 106 (I): N 119.713 119.713 119.322 0.391 RESID 106 (I): HA 3.478 3.478 3.594 -0.116 RESID 106 (I): CA 66.198 66.198 65.647 0.551 RESID 106 (I): CB 37.523 37.523 37.681 -0.158 RESID 106 (I): H 8.124 8.124 8.103 0.021 RESID 107 (F): N 117.557 117.557 118.369 -0.812 RESID 107 (F): HA 4.446 4.446 4.582 -0.136 RESID 107 (F): CA 56.927 56.927 59.834 -2.908 RESID 107 (F): CB 37.264 37.264 38.189 -0.925 RESID 107 (F): H 8.448 8.448 8.046 0.402 RESID 108 (R): N 117.407 117.407 118.640 -1.233 RESID 108 (R): HA 4.083 4.083 4.260 -0.177 RESID 108 (R): CA 58.629 58.629 58.178 0.451 RESID 108 (R): CB 30.460 30.460 30.028 0.432 RESID 108 (R): H 7.568 7.568 8.444 -0.876 RESID 109 (R): N 117.561 117.561 118.511 -0.950 RESID 109 (R): HA 3.998 3.998 4.131 -0.133 RESID 109 (R): CA 57.555 57.555 58.364 -0.808 RESID 109 (R): CB 31.587 31.587 31.407 0.180 RESID 109 (R): H 7.281 7.281 8.016 -0.735 RESID 110 (Y): N 116.115 116.115 117.652 -1.537 RESID 110 (Y): HA 5.328 5.328 5.111 0.217 RESID 110 (Y): CA 54.502 54.502 55.033 -0.531 RESID 110 (Y): CB 38.489 38.489 39.269 -0.780 RESID 110 (Y): H 8.877 8.877 8.176 0.701 RESID 111 (P): HA 4.479 4.479 4.630 -0.151 RESID 111 (P): CA 64.793 64.793 64.423 0.370 RESID 111 (P): CB 31.671 31.671 32.127 -0.456 RESID 112 (H): N 116.277 116.277 115.051 1.226 RESID 112 (H): HA 4.432 4.432 4.449 -0.017 RESID 112 (H): CA 58.474 58.474 57.287 1.187 RESID 112 (H): CB 28.821 28.821 27.754 1.067 RESID 112 (H): H 8.300 8.300 8.477 -0.177 RESID 113 (L): N 120.770 120.770 119.370 1.400 RESID 113 (L): HA 4.101 4.101 4.105 -0.004 RESID 113 (L): CA 54.203 54.203 55.469 -1.266 RESID 113 (L): CB 41.877 41.877 40.404 1.472 RESID 113 (L): H 7.518 7.518 7.120 0.398 N HA C CA CB H RESID 60 (L): 0.282 0.024 ----- -0.171 1.081 -0.083 RESID 61 (A): 0.031 0.013 ----- 0.295 -0.169 0.270 RESID 62 (A): 1.439 -0.324 ----- 0.648 -0.797 -0.483 RESID 63 (L): -2.058 -0.124 ----- -0.899 -1.071 -0.243 RESID 64 (H): 3.212 -0.353 ----- 0.930 -0.039 -0.078 RESID 65 (A): ----- 0.055 ----- 0.127 0.035 ----- RESID 66 (D): 0.259 -0.046 ----- -0.730 -0.050 0.068 RESID 67 (G): -4.345 ----- ----- 0.233 ----- 0.067 RESID 68 (P): ----- -0.137 ----- -0.781 -0.096 ----- RESID 69 (H): 1.482 -0.050 ----- 0.354 0.160 0.353 RESID 70 (A): -1.304 -0.544 ----- 0.077 -0.099 -0.610 RESID 71 (G): -3.160 ----- ----- 0.353 ----- 0.147 RESID 72 (L): -2.876 0.175 ----- -0.071 -0.118 0.037 RESID 73 (P): ----- 0.177 ----- -1.284 -0.803 ----- RESID 74 (V): 1.256 -0.411 ----- 1.135 -0.881 -0.639 RESID 75 (T): -0.335 0.381 ----- 0.732 2.265 0.765 RESID 76 (R): ----- 0.284 ----- ----- ----- ----- RESID 77 (S): 0.096 0.035 ----- -1.109 -0.463 -0.083 RESID 78 (D): -1.731 0.082 ----- 0.697 2.939 -0.617 RESID 79 (A): -2.181 -0.141 ----- -0.269 1.564 -0.507 RESID 80 (R): -2.884 -0.218 ----- 2.056 0.129 0.064 RESID 81 (V): -0.802 -0.205 ----- -0.078 0.029 -0.679 RESID 82 (L): -3.268 0.247 ----- -0.430 -0.413 -0.723 RESID 83 (I): 1.960 0.123 ----- 0.056 0.638 0.539 RESID 84 (F): 3.448 0.060 ----- 0.615 -0.208 0.121 RESID 85 (N): -0.671 -0.071 ----- -0.094 -0.870 0.236 RESID 86 (D): -1.520 0.077 ----- -0.672 1.385 -0.332 RESID 87 (W): 0.167 -0.244 ----- 0.461 -1.718 -0.090 RESID 88 (E): -0.079 -0.325 ----- 0.195 0.569 0.199 RESID 89 (E): -4.455 0.019 ----- -0.503 0.551 -0.563 RESID 90 (R): 1.959 0.013 ----- 0.285 2.067 -0.272 RESID 91 (K): -1.655 -0.347 ----- -1.045 -1.152 0.149 RESID 92 (R): -0.915 -0.063 ----- 0.476 -0.333 -0.683 RESID 93 (S): -3.220 0.271 ----- -1.667 0.169 -0.326 RESID 94 (E): 2.743 -0.398 ----- 0.171 -0.535 -0.070 RESID 95 (P): ----- -0.062 ----- 1.074 -0.577 ----- RESID 96 (W): -0.951 -0.056 ----- 1.631 -0.520 0.084 RESID 97 (L): 0.975 -0.355 ----- 1.315 1.258 0.105 RESID 98 (R): 0.599 0.028 ----- 0.139 0.335 0.222 RESID 99 (L): 0.605 -0.638 ----- 0.950 -2.683 -0.113 RESID 100 (D): -0.211 0.654 ----- -0.432 -1.983 -0.395 RESID 101 (M): 4.320 -0.061 ----- -1.295 -0.588 1.785 RESID 102 (S): -3.139 -0.147 ----- -0.684 0.842 0.307 RESID 103 (D): -2.411 -0.331 ----- -0.729 -2.166 -0.266 RESID 104 (K): -3.021 -0.368 ----- 0.671 1.002 -0.432 RESID 105 (A): 0.060 -0.243 ----- 0.218 -0.015 0.202 RESID 106 (I): 0.391 -0.116 ----- 0.551 -0.158 0.021 RESID 107 (F): -0.812 -0.136 ----- -2.908 -0.925 0.402 RESID 108 (R): -1.233 -0.177 ----- 0.451 0.432 -0.876 RESID 109 (R): -0.950 -0.133 ----- -0.808 0.180 -0.735 RESID 110 (Y): -1.537 0.217 ----- -0.531 -0.780 0.701 RESID 111 (P): ----- -0.151 ----- 0.370 -0.456 ----- RESID 112 (H): 1.226 -0.017 ----- 1.187 1.067 -0.177 RESID 113 (L): 1.400 -0.004 ----- -1.266 1.472 0.398 DATA CS_STAT_INFO N RMS: 2.049 ppm Count: 49 Average Difference: 0.491 +/- 2.010 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 57 Average Difference: 0.045 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.882 ppm Count: 54 Average Difference: -0.008 +/- 0.890 ppm DATA CS_STAT_INFO CB RMS: 1.068 ppm Count: 52 Average Difference: 0.017 +/- 1.079 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 49 Average Difference: 0.054 +/- 0.477 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 59 (A): N 123.352 123.352 121.594 1.758 RESID 59 (A): HA 4.284 4.284 4.150 0.134 RESID 59 (A): CA 52.296 52.296 52.382 -0.086 RESID 59 (A): CB 19.633 19.633 19.284 0.349 RESID 59 (A): H 7.997 7.997 8.132 -0.135 RESID 60 (L): N 120.985 120.985 120.724 0.261 RESID 60 (L): HA 4.453 4.453 4.387 0.066 RESID 60 (L): CA 54.287 54.287 54.282 0.005 RESID 60 (L): CB 43.255 43.255 42.855 0.400 RESID 60 (L): H 8.169 8.169 8.260 -0.091 RESID 61 (A): N 125.303 125.303 124.179 1.124 RESID 61 (A): HA 4.497 4.497 4.468 0.029 RESID 61 (A): CA 51.227 51.227 51.175 0.052 RESID 61 (A): CB 20.176 20.176 19.819 0.357 RESID 61 (A): H 8.445 8.445 8.212 0.233 RESID 62 (A): N 127.804 127.804 127.092 0.712 RESID 62 (A): HA 4.316 4.316 4.603 -0.287 RESID 62 (A): CA 52.009 52.009 51.263 0.746 RESID 62 (A): CB 18.985 18.985 19.882 -0.897 RESID 62 (A): H 8.583 8.583 8.964 -0.381 RESID 63 (L): N 120.096 120.096 121.632 -1.536 RESID 63 (L): HA 4.884 4.884 5.008 -0.123 RESID 63 (L): CA 51.892 51.892 52.810 -0.918 RESID 63 (L): CB 44.132 44.132 45.375 -1.243 RESID 63 (L): H 8.077 8.077 8.280 -0.203 RESID 64 (H): N 122.245 122.245 118.743 3.502 RESID 64 (H): HA 4.240 4.240 4.632 -0.392 RESID 64 (H): CA 58.026 58.026 56.699 1.327 RESID 64 (H): CB 31.338 31.338 31.744 -0.406 RESID 64 (H): H 8.629 8.629 8.680 -0.051 RESID 65 (A): HA 4.350 4.350 4.337 0.013 RESID 65 (A): CA 53.349 53.349 52.966 0.383 RESID 65 (A): CB 19.718 19.718 19.597 0.121 RESID 66 (D): N 115.211 115.211 115.073 0.138 RESID 66 (D): HA 4.689 4.689 4.671 0.018 RESID 66 (D): CA 52.522 52.522 53.072 -0.550 RESID 66 (D): CB 42.751 42.751 42.968 -0.217 RESID 66 (D): H 7.869 7.869 7.901 -0.032 RESID 67 (G): N 105.349 105.349 108.446 -3.097 RESID 67 (G): CA 45.266 45.266 44.906 0.360 RESID 67 (G): H 8.441 8.441 8.498 -0.057 RESID 68 (P): HA 4.119 4.119 4.249 -0.130 RESID 68 (P): CA 64.204 64.204 64.998 -0.794 RESID 68 (P): CB 31.521 31.521 31.610 -0.089 RESID 69 (H): N 116.893 116.893 115.361 1.532 RESID 69 (H): HA 4.685 4.685 4.725 -0.040 RESID 69 (H): CA 52.986 52.986 52.660 0.327 RESID 69 (H): CB 29.477 29.477 29.330 0.147 RESID 69 (H): H 8.503 8.503 8.084 0.419 RESID 70 (A): N 120.705 120.705 122.006 -1.301 RESID 70 (A): HA 3.567 3.567 4.108 -0.541 RESID 70 (A): CA 53.779 53.779 53.691 0.088 RESID 70 (A): CB 18.200 18.200 18.305 -0.105 RESID 70 (A): H 6.892 6.892 7.490 -0.598 RESID 71 (G): N 109.407 109.407 112.560 -3.153 RESID 71 (G): CA 45.346 45.346 45.010 0.336 RESID 71 (G): H 9.144 9.144 8.988 0.156 RESID 72 (L): N 119.969 119.969 122.901 -2.932 RESID 72 (L): HA 4.860 4.860 4.704 0.156 RESID 72 (L): CA 52.076 52.076 52.200 -0.124 RESID 72 (L): CB 41.464 41.464 41.615 -0.151 RESID 72 (L): H 8.255 8.255 8.124 0.131 RESID 73 (P): HA 4.838 4.838 4.661 0.177 RESID 73 (P): CA 61.510 61.510 62.792 -1.282 RESID 73 (P): CB 31.407 31.407 32.175 -0.768 RESID 74 (V): N 121.438 121.438 120.336 1.102 RESID 74 (V): HA 3.489 3.489 3.906 -0.417 RESID 74 (V): CA 65.653 65.653 64.093 1.560 RESID 74 (V): CB 31.323 31.323 32.132 -0.809 RESID 74 (V): H 7.729 7.729 8.321 -0.592 RESID 75 (T): N 108.826 108.826 109.647 -0.821 RESID 75 (T): HA 5.015 5.015 4.574 0.441 RESID 75 (T): CA 59.822 59.822 59.168 0.654 RESID 75 (T): CB 74.087 74.087 71.855 2.232 RESID 75 (T): H 8.763 8.763 8.179 0.584 RESID 76 (R): HA 3.930 3.930 3.689 0.241 RESID 77 (S): N 114.493 114.493 114.818 -0.325 RESID 77 (S): HA 4.133 4.133 4.060 0.073 RESID 77 (S): CA 60.600 60.600 61.734 -1.135 RESID 77 (S): CB 62.378 62.378 62.788 -0.410 RESID 77 (S): H 8.231 8.231 8.280 -0.049 RESID 78 (D): N 120.698 120.698 122.519 -1.821 RESID 78 (D): HA 4.408 4.408 4.237 0.171 RESID 78 (D): CA 58.079 58.079 57.373 0.706 RESID 78 (D): CB 43.334 43.334 40.242 3.092 RESID 78 (D): H 7.388 7.388 8.030 -0.642 RESID 79 (A): N 120.570 120.570 122.448 -1.878 RESID 79 (A): HA 3.724 3.724 3.799 -0.075 RESID 79 (A): CA 54.901 54.901 55.050 -0.149 RESID 79 (A): CB 19.746 19.746 18.152 1.594 RESID 79 (A): H 7.873 7.873 8.140 -0.267 RESID 80 (R): N 116.347 116.347 119.172 -2.825 RESID 80 (R): HA 3.808 3.808 4.010 -0.202 RESID 80 (R): CA 61.567 61.567 59.330 2.237 RESID 80 (R): CB 30.431 30.431 30.284 0.147 RESID 80 (R): H 8.117 8.117 7.913 0.204 RESID 81 (V): N 119.158 119.158 120.393 -1.235 RESID 81 (V): HA 3.668 3.668 3.779 -0.111 RESID 81 (V): CA 66.913 66.913 67.240 -0.327 RESID 81 (V): CB 31.772 31.772 31.650 0.122 RESID 81 (V): H 7.373 7.373 8.344 -0.971 RESID 82 (L): N 118.515 118.515 120.657 -2.142 RESID 82 (L): HA 4.112 4.112 3.920 0.192 RESID 82 (L): CA 58.255 58.255 58.515 -0.260 RESID 82 (L): CB 41.504 41.504 41.561 -0.057 RESID 82 (L): H 7.589 7.589 8.190 -0.601 RESID 83 (I): N 121.181 121.181 119.476 1.705 RESID 83 (I): HA 3.774 3.774 3.694 0.080 RESID 83 (I): CA 65.831 65.831 65.690 0.141 RESID 83 (I): CB 38.588 38.588 37.949 0.639 RESID 83 (I): H 8.755 8.755 8.173 0.582 RESID 84 (F): N 123.192 123.192 120.140 3.052 RESID 84 (F): HA 4.162 4.162 4.146 0.016 RESID 84 (F): CA 62.656 62.656 62.020 0.636 RESID 84 (F): CB 39.064 39.064 39.022 0.042 RESID 84 (F): H 8.683 8.683 8.703 -0.020 RESID 85 (N): N 118.056 118.056 117.556 0.500 RESID 85 (N): HA 4.465 4.465 4.212 0.253 RESID 85 (N): CA 56.147 56.147 56.314 -0.167 RESID 85 (N): CB 37.903 37.903 38.169 -0.266 RESID 85 (N): H 8.892 8.892 8.541 0.351 RESID 86 (D): N 120.374 120.374 121.337 -0.963 RESID 86 (D): HA 4.452 4.452 4.396 0.056 RESID 86 (D): CA 57.297 57.297 57.793 -0.496 RESID 86 (D): CB 42.267 42.267 40.772 1.495 RESID 86 (D): H 8.146 8.146 8.309 -0.163 RESID 87 (W): N 121.401 121.401 121.909 -0.508 RESID 87 (W): HA 3.957 3.957 4.117 -0.160 RESID 87 (W): CA 61.787 61.787 61.448 0.339 RESID 87 (W): CB 27.946 27.946 29.482 -1.536 RESID 87 (W): H 8.121 8.121 8.510 -0.389 RESID 88 (E): N 117.779 117.779 118.751 -0.972 RESID 88 (E): HA 2.946 2.946 3.071 -0.126 RESID 88 (E): CA 59.670 59.670 59.503 0.167 RESID 88 (E): CB 29.540 29.540 28.677 0.863 RESID 88 (E): H 8.613 8.613 8.315 0.298 RESID 89 (E): N 116.209 116.209 119.345 -3.136 RESID 89 (E): HA 4.001 4.001 3.902 0.099 RESID 89 (E): CA 58.490 58.490 59.343 -0.853 RESID 89 (E): CB 29.888 29.888 29.547 0.341 RESID 89 (E): H 7.456 7.456 7.790 -0.334 RESID 90 (R): N 119.957 119.957 118.557 1.400 RESID 90 (R): HA 3.953 3.953 3.912 0.041 RESID 90 (R): CA 58.577 58.577 58.298 0.279 RESID 90 (R): CB 31.731 31.731 29.599 2.132 RESID 90 (R): H 8.134 8.134 8.522 -0.388 RESID 91 (K): N 118.871 118.871 120.422 -1.551 RESID 91 (K): HA 3.672 3.672 4.031 -0.359 RESID 91 (K): CA 57.710 57.710 58.612 -0.902 RESID 91 (K): CB 30.505 30.505 31.656 -1.151 RESID 91 (K): H 8.325 8.325 7.994 0.331 RESID 92 (R): N 117.453 117.453 118.338 -0.885 RESID 92 (R): HA 3.875 3.875 3.916 -0.041 RESID 92 (R): CA 58.881 58.881 58.508 0.373 RESID 92 (R): CB 29.785 29.785 29.969 -0.184 RESID 92 (R): H 7.069 7.069 7.793 -0.724 RESID 93 (S): N 110.842 110.842 113.756 -2.914 RESID 93 (S): HA 4.513 4.513 4.226 0.287 RESID 93 (S): CA 58.762 58.762 60.261 -1.499 RESID 93 (S): CB 64.164 64.164 63.940 0.224 RESID 93 (S): H 7.427 7.427 7.604 -0.177 RESID 94 (E): N 121.732 121.732 119.160 2.572 RESID 94 (E): HA 3.677 3.677 4.102 -0.425 RESID 94 (E): CA 52.886 52.886 52.695 0.191 RESID 94 (E): CB 30.054 30.054 30.515 -0.461 RESID 94 (E): H 7.629 7.629 7.843 -0.214 RESID 95 (P): HA 4.308 4.308 4.423 -0.115 RESID 95 (P): CA 64.631 64.631 64.286 0.345 RESID 95 (P): CB 31.484 31.484 32.098 -0.614 RESID 96 (W): N 115.321 115.321 116.983 -1.662 RESID 96 (W): HA 4.655 4.655 4.787 -0.132 RESID 96 (W): CA 56.766 56.766 54.614 2.152 RESID 96 (W): CB 28.016 28.016 28.538 -0.522 RESID 96 (W): H 6.840 6.840 7.012 -0.172 RESID 97 (L): N 125.159 125.159 124.348 0.811 RESID 97 (L): HA 4.177 4.177 4.439 -0.262 RESID 97 (L): CA 56.099 56.099 55.062 1.037 RESID 97 (L): CB 43.228 43.228 42.260 0.969 RESID 97 (L): H 7.287 7.287 7.277 0.010 RESID 98 (R): N 128.515 128.515 128.275 0.240 RESID 98 (R): HA 4.588 4.588 4.748 -0.160 RESID 98 (R): CA 55.090 55.090 55.581 -0.491 RESID 98 (R): CB 31.336 31.336 31.222 0.114 RESID 98 (R): H 8.898 8.898 8.626 0.272 RESID 99 (L): N 127.834 127.834 123.065 4.769 RESID 99 (L): HA 3.596 3.596 4.331 -0.735 RESID 99 (L): CA 54.578 54.578 54.074 0.504 RESID 99 (L): CB 40.174 40.174 42.829 -2.655 RESID 99 (L): H 8.362 8.362 8.344 0.018 RESID 100 (D): N 127.038 127.038 126.407 0.631 RESID 100 (D): HA 4.712 4.712 4.919 -0.207 RESID 100 (D): CA 53.014 53.014 54.081 -1.067 RESID 100 (D): CB 41.398 41.398 43.117 -1.720 RESID 100 (D): H 7.998 7.998 8.577 -0.579 RESID 101 (M): N 122.551 122.551 118.899 3.652 RESID 101 (M): HA 4.533 4.533 4.707 -0.174 RESID 101 (M): CA 53.583 53.583 54.767 -1.184 RESID 101 (M): CB 33.400 33.400 33.455 -0.055 RESID 101 (M): H 8.761 8.761 8.459 0.302 RESID 102 (S): N 116.261 116.261 116.659 -0.398 RESID 102 (S): HA 4.191 4.191 3.806 0.385 RESID 102 (S): CA 58.655 58.655 57.876 0.779 RESID 102 (S): CB 64.764 64.764 63.704 1.060 RESID 102 (S): H 8.212 8.212 7.848 0.364 RESID 103 (D): N 121.700 121.700 125.973 -4.273 RESID 103 (D): HA 3.813 3.813 3.985 -0.172 RESID 103 (D): CA 57.468 57.468 56.992 0.476 RESID 103 (D): CB 38.784 38.784 40.376 -1.592 RESID 103 (D): H 8.791 8.791 8.655 0.136 RESID 104 (K): N 116.308 116.308 119.615 -3.307 RESID 104 (K): HA 3.781 3.781 4.204 -0.423 RESID 104 (K): CA 59.839 59.839 59.066 0.773 RESID 104 (K): CB 32.172 32.172 32.236 -0.064 RESID 104 (K): H 7.886 7.886 7.629 0.257 RESID 105 (A): N 122.364 122.364 123.011 -0.647 RESID 105 (A): HA 3.960 3.960 4.152 -0.192 RESID 105 (A): CA 55.038 55.038 54.850 0.188 RESID 105 (A): CB 17.941 17.941 18.023 -0.083 RESID 105 (A): H 7.343 7.343 7.235 0.108 RESID 106 (I): N 119.713 119.713 119.439 0.274 RESID 106 (I): HA 3.478 3.478 3.688 -0.210 RESID 106 (I): CA 66.198 66.198 63.510 2.688 RESID 106 (I): CB 37.523 37.523 36.208 1.315 RESID 106 (I): H 8.124 8.124 8.238 -0.114 RESID 107 (F): N 117.557 117.557 118.327 -0.770 RESID 107 (F): HA 4.446 4.446 4.603 -0.157 RESID 107 (F): CA 56.927 56.927 59.905 -2.978 RESID 107 (F): CB 37.264 37.264 37.857 -0.593 RESID 107 (F): H 8.448 8.448 8.008 0.440 RESID 108 (R): N 117.407 117.407 118.830 -1.423 RESID 108 (R): HA 4.083 4.083 4.238 -0.155 RESID 108 (R): CA 58.629 58.629 58.227 0.402 RESID 108 (R): CB 30.460 30.460 29.900 0.560 RESID 108 (R): H 7.568 7.568 8.311 -0.743 RESID 109 (R): N 117.561 117.561 116.938 0.623 RESID 109 (R): HA 3.998 3.998 4.134 -0.136 RESID 109 (R): CA 57.555 57.555 58.213 -0.658 RESID 109 (R): CB 31.587 31.587 31.356 0.231 RESID 109 (R): H 7.281 7.281 7.942 -0.661 RESID 110 (Y): N 116.115 116.115 117.357 -1.242 RESID 110 (Y): HA 5.328 5.328 5.066 0.262 RESID 110 (Y): CA 54.502 54.502 55.291 -0.790 RESID 110 (Y): CB 38.489 38.489 39.526 -1.037 RESID 110 (Y): H 8.877 8.877 8.251 0.626 RESID 111 (P): HA 4.479 4.479 4.693 -0.214 RESID 111 (P): CA 64.793 64.793 64.256 0.537 RESID 111 (P): CB 31.671 31.671 32.197 -0.526 RESID 112 (H): N 116.277 116.277 116.944 -0.667 RESID 112 (H): HA 4.432 4.432 4.539 -0.107 RESID 112 (H): CA 58.474 58.474 57.521 0.953 RESID 112 (H): CB 28.821 28.821 28.121 0.700 RESID 112 (H): H 8.300 8.300 8.511 -0.211 RESID 113 (L): N 120.770 120.770 119.913 0.857 RESID 113 (L): HA 4.101 4.101 4.142 -0.041 RESID 113 (L): CA 54.203 54.203 55.367 -1.164 RESID 113 (L): CB 41.877 41.877 40.621 1.256 RESID 113 (L): H 7.518 7.518 7.172 0.346 N HA C CA CB H RESID 60 (L): 0.261 0.066 ----- 0.005 0.400 -0.091 RESID 61 (A): 1.124 0.029 ----- 0.052 0.357 0.233 RESID 62 (A): 0.712 -0.287 ----- 0.746 -0.897 -0.381 RESID 63 (L): -1.536 -0.123 ----- -0.918 -1.243 -0.203 RESID 64 (H): 3.502 -0.392 ----- 1.327 -0.406 -0.051 RESID 65 (A): ----- 0.013 ----- 0.383 0.121 ----- RESID 66 (D): 0.138 0.018 ----- -0.550 -0.217 -0.032 RESID 67 (G): -3.097 ----- ----- 0.360 ----- -0.057 RESID 68 (P): ----- -0.130 ----- -0.794 -0.089 ----- RESID 69 (H): 1.532 -0.040 ----- 0.327 0.147 0.419 RESID 70 (A): -1.301 -0.541 ----- 0.088 -0.105 -0.598 RESID 71 (G): -3.153 ----- ----- 0.336 ----- 0.156 RESID 72 (L): -2.932 0.156 ----- -0.124 -0.151 0.131 RESID 73 (P): ----- 0.177 ----- -1.282 -0.768 ----- RESID 74 (V): 1.102 -0.417 ----- 1.560 -0.809 -0.592 RESID 75 (T): -0.821 0.441 ----- 0.654 2.232 0.584 RESID 76 (R): ----- 0.241 ----- ----- ----- ----- RESID 77 (S): -0.325 0.073 ----- -1.135 -0.410 -0.049 RESID 78 (D): -1.821 0.171 ----- 0.706 3.092 -0.642 RESID 79 (A): -1.878 -0.075 ----- -0.149 1.594 -0.267 RESID 80 (R): -2.825 -0.202 ----- 2.237 0.147 0.204 RESID 81 (V): -1.235 -0.111 ----- -0.327 0.122 -0.971 RESID 82 (L): -2.142 0.192 ----- -0.260 -0.057 -0.601 RESID 83 (I): 1.705 0.080 ----- 0.141 0.639 0.582 RESID 84 (F): 3.052 0.016 ----- 0.636 0.042 -0.020 RESID 85 (N): 0.500 0.253 ----- -0.167 -0.266 0.351 RESID 86 (D): -0.963 0.056 ----- -0.496 1.495 -0.163 RESID 87 (W): -0.508 -0.160 ----- 0.339 -1.536 -0.389 RESID 88 (E): -0.972 -0.126 ----- 0.167 0.863 0.298 RESID 89 (E): -3.136 0.099 ----- -0.853 0.341 -0.334 RESID 90 (R): 1.400 0.041 ----- 0.279 2.132 -0.388 RESID 91 (K): -1.551 -0.359 ----- -0.902 -1.151 0.331 RESID 92 (R): -0.885 -0.041 ----- 0.373 -0.184 -0.724 RESID 93 (S): -2.914 0.287 ----- -1.499 0.224 -0.177 RESID 94 (E): 2.572 -0.425 ----- 0.191 -0.461 -0.214 RESID 95 (P): ----- -0.115 ----- 0.345 -0.614 ----- RESID 96 (W): -1.662 -0.132 ----- 2.152 -0.522 -0.172 RESID 97 (L): 0.811 -0.262 ----- 1.037 0.969 0.010 RESID 98 (R): 0.240 -0.160 ----- -0.491 0.114 0.272 RESID 99 (L): 4.769 -0.735 ----- 0.504 -2.655 0.018 RESID 100 (D): 0.631 -0.207 ----- -1.067 -1.720 -0.579 RESID 101 (M): 3.652 -0.174 ----- -1.184 -0.055 0.302 RESID 102 (S): -0.398 0.385 ----- 0.779 1.060 0.364 RESID 103 (D): -4.273 -0.172 ----- 0.476 -1.592 0.136 RESID 104 (K): -3.307 -0.423 ----- 0.773 -0.064 0.257 RESID 105 (A): -0.647 -0.192 ----- 0.188 -0.083 0.108 RESID 106 (I): 0.274 -0.210 ----- 2.688 1.315 -0.114 RESID 107 (F): -0.770 -0.157 ----- -2.978 -0.593 0.440 RESID 108 (R): -1.423 -0.155 ----- 0.402 0.560 -0.743 RESID 109 (R): 0.623 -0.136 ----- -0.658 0.231 -0.661 RESID 110 (Y): -1.242 0.262 ----- -0.790 -1.037 0.626 RESID 111 (P): ----- -0.214 ----- 0.537 -0.526 ----- RESID 112 (H): -0.667 -0.107 ----- 0.953 0.700 -0.211 RESID 113 (L): 0.857 -0.041 ----- -1.164 1.256 0.346 DATA CS_STAT_INFO N RMS: 1.994 ppm Count: 49 Average Difference: 0.350 +/- 1.984 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 57 Average Difference: 0.035 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.974 ppm Count: 54 Average Difference: -0.072 +/- 0.980 ppm DATA CS_STAT_INFO CB RMS: 1.027 ppm Count: 52 Average Difference: -0.044 +/- 1.036 ppm DATA CS_STAT_INFO HN RMS: 0.393 ppm Count: 49 Average Difference: 0.069 +/- 0.391 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 59 (A): N 123.352 123.352 122.969 0.383 RESID 59 (A): HA 4.284 4.284 4.527 -0.243 RESID 59 (A): CA 52.296 52.296 52.073 0.223 RESID 59 (A): CB 19.633 19.633 19.820 -0.187 RESID 59 (A): H 7.997 7.997 7.697 0.300 RESID 60 (L): N 120.985 120.985 119.790 1.195 RESID 60 (L): HA 4.453 4.453 4.618 -0.165 RESID 60 (L): CA 54.287 54.287 54.703 -0.416 RESID 60 (L): CB 43.255 43.255 43.387 -0.132 RESID 60 (L): H 8.169 8.169 8.196 -0.027 RESID 61 (A): N 125.303 125.303 123.632 1.671 RESID 61 (A): HA 4.497 4.497 4.735 -0.238 RESID 61 (A): CA 51.227 51.227 50.798 0.429 RESID 61 (A): CB 20.176 20.176 21.535 -1.359 RESID 61 (A): H 8.445 8.445 8.255 0.190 RESID 62 (A): N 127.804 127.804 125.430 2.374 RESID 62 (A): HA 4.316 4.316 4.749 -0.433 RESID 62 (A): CA 52.009 52.009 50.809 1.200 RESID 62 (A): CB 18.985 18.985 20.152 -1.167 RESID 62 (A): H 8.583 8.583 9.096 -0.513 RESID 63 (L): N 120.096 120.096 120.838 -0.742 RESID 63 (L): HA 4.884 4.884 4.975 -0.091 RESID 63 (L): CA 51.892 51.892 52.845 -0.953 RESID 63 (L): CB 44.132 44.132 45.499 -1.367 RESID 63 (L): H 8.077 8.077 8.271 -0.194 RESID 64 (H): N 122.245 122.245 118.786 3.459 RESID 64 (H): HA 4.240 4.240 4.606 -0.366 RESID 64 (H): CA 58.026 58.026 56.971 1.055 RESID 64 (H): CB 31.338 31.338 31.396 -0.059 RESID 64 (H): H 8.629 8.629 8.696 -0.067 RESID 65 (A): HA 4.350 4.350 4.302 0.048 RESID 65 (A): CA 53.349 53.349 53.147 0.202 RESID 65 (A): CB 19.718 19.718 19.712 0.006 RESID 66 (D): N 115.211 115.211 115.090 0.121 RESID 66 (D): HA 4.689 4.689 4.734 -0.045 RESID 66 (D): CA 52.522 52.522 53.259 -0.737 RESID 66 (D): CB 42.751 42.751 42.814 -0.063 RESID 66 (D): H 7.869 7.869 7.792 0.077 RESID 67 (G): N 105.349 105.349 109.765 -4.416 RESID 67 (G): CA 45.266 45.266 45.044 0.223 RESID 67 (G): H 8.441 8.441 8.374 0.067 RESID 68 (P): HA 4.119 4.119 4.254 -0.135 RESID 68 (P): CA 64.204 64.204 65.027 -0.823 RESID 68 (P): CB 31.521 31.521 31.622 -0.101 RESID 69 (H): N 116.893 116.893 115.389 1.504 RESID 69 (H): HA 4.685 4.685 4.737 -0.052 RESID 69 (H): CA 52.986 52.986 52.606 0.380 RESID 69 (H): CB 29.477 29.477 29.290 0.187 RESID 69 (H): H 8.503 8.503 8.169 0.334 RESID 70 (A): N 120.705 120.705 122.013 -1.308 RESID 70 (A): HA 3.567 3.567 4.112 -0.545 RESID 70 (A): CA 53.779 53.779 53.681 0.097 RESID 70 (A): CB 18.200 18.200 18.287 -0.087 RESID 70 (A): H 6.892 6.892 7.484 -0.592 RESID 71 (G): N 109.407 109.407 113.697 -4.290 RESID 71 (G): CA 45.346 45.346 45.024 0.322 RESID 71 (G): H 9.144 9.144 9.005 0.139 RESID 72 (L): N 119.969 119.969 121.633 -1.664 RESID 72 (L): HA 4.860 4.860 4.778 0.082 RESID 72 (L): CA 52.076 52.076 52.321 -0.245 RESID 72 (L): CB 41.464 41.464 41.777 -0.313 RESID 72 (L): H 8.255 8.255 8.184 0.071 RESID 73 (P): HA 4.838 4.838 4.703 0.135 RESID 73 (P): CA 61.510 61.510 62.704 -1.194 RESID 73 (P): CB 31.407 31.407 32.209 -0.802 RESID 74 (V): N 121.438 121.438 119.918 1.520 RESID 74 (V): HA 3.489 3.489 3.938 -0.449 RESID 74 (V): CA 65.653 65.653 63.914 1.739 RESID 74 (V): CB 31.323 31.323 32.175 -0.852 RESID 74 (V): H 7.729 7.729 8.154 -0.425 RESID 75 (T): N 108.826 108.826 109.760 -0.934 RESID 75 (T): HA 5.015 5.015 4.592 0.423 RESID 75 (T): CA 59.822 59.822 59.177 0.645 RESID 75 (T): CB 74.087 74.087 71.915 2.172 RESID 75 (T): H 8.763 8.763 8.160 0.603 RESID 76 (R): HA 3.930 3.930 3.727 0.203 RESID 77 (S): N 114.493 114.493 114.745 -0.252 RESID 77 (S): HA 4.133 4.133 4.099 0.034 RESID 77 (S): CA 60.600 60.600 61.838 -1.238 RESID 77 (S): CB 62.378 62.378 62.724 -0.346 RESID 77 (S): H 8.231 8.231 8.325 -0.094 RESID 78 (D): N 120.698 120.698 122.640 -1.942 RESID 78 (D): HA 4.408 4.408 4.312 0.096 RESID 78 (D): CA 58.079 58.079 57.382 0.697 RESID 78 (D): CB 43.334 43.334 40.346 2.988 RESID 78 (D): H 7.388 7.388 8.090 -0.702 RESID 79 (A): N 120.570 120.570 122.568 -1.998 RESID 79 (A): HA 3.724 3.724 3.781 -0.057 RESID 79 (A): CA 54.901 54.901 55.048 -0.147 RESID 79 (A): CB 19.746 19.746 18.150 1.596 RESID 79 (A): H 7.873 7.873 8.160 -0.287 RESID 80 (R): N 116.347 116.347 119.078 -2.731 RESID 80 (R): HA 3.808 3.808 4.053 -0.245 RESID 80 (R): CA 61.567 61.567 59.484 2.083 RESID 80 (R): CB 30.431 30.431 30.426 0.005 RESID 80 (R): H 8.117 8.117 8.244 -0.127 RESID 81 (V): N 119.158 119.158 120.076 -0.918 RESID 81 (V): HA 3.668 3.668 3.854 -0.186 RESID 81 (V): CA 66.913 66.913 66.795 0.118 RESID 81 (V): CB 31.772 31.772 31.690 0.082 RESID 81 (V): H 7.373 7.373 8.289 -0.916 RESID 82 (L): N 118.515 118.515 121.349 -2.834 RESID 82 (L): HA 4.112 4.112 3.943 0.169 RESID 82 (L): CA 58.255 58.255 58.675 -0.420 RESID 82 (L): CB 41.504 41.504 41.550 -0.046 RESID 82 (L): H 7.589 7.589 8.349 -0.760 RESID 83 (I): N 121.181 121.181 119.630 1.551 RESID 83 (I): HA 3.774 3.774 3.682 0.092 RESID 83 (I): CA 65.831 65.831 65.746 0.085 RESID 83 (I): CB 38.588 38.588 38.012 0.576 RESID 83 (I): H 8.755 8.755 8.247 0.508 RESID 84 (F): N 123.192 123.192 120.204 2.988 RESID 84 (F): HA 4.162 4.162 4.084 0.078 RESID 84 (F): CA 62.656 62.656 62.054 0.602 RESID 84 (F): CB 39.064 39.064 39.224 -0.160 RESID 84 (F): H 8.683 8.683 8.612 0.071 RESID 85 (N): N 118.056 118.056 117.801 0.255 RESID 85 (N): HA 4.465 4.465 4.252 0.213 RESID 85 (N): CA 56.147 56.147 56.824 -0.677 RESID 85 (N): CB 37.903 37.903 38.529 -0.626 RESID 85 (N): H 8.892 8.892 8.674 0.218 RESID 86 (D): N 120.374 120.374 121.471 -1.097 RESID 86 (D): HA 4.452 4.452 4.422 0.030 RESID 86 (D): CA 57.297 57.297 58.077 -0.780 RESID 86 (D): CB 42.267 42.267 40.817 1.450 RESID 86 (D): H 8.146 8.146 8.420 -0.274 RESID 87 (W): N 121.401 121.401 121.743 -0.342 RESID 87 (W): HA 3.957 3.957 4.125 -0.168 RESID 87 (W): CA 61.787 61.787 61.372 0.415 RESID 87 (W): CB 27.946 27.946 29.540 -1.594 RESID 87 (W): H 8.121 8.121 8.448 -0.327 RESID 88 (E): N 117.779 117.779 118.817 -1.038 RESID 88 (E): HA 2.946 2.946 3.128 -0.182 RESID 88 (E): CA 59.670 59.670 59.450 0.219 RESID 88 (E): CB 29.540 29.540 28.734 0.806 RESID 88 (E): H 8.613 8.613 8.358 0.255 RESID 89 (E): N 116.209 116.209 119.592 -3.383 RESID 89 (E): HA 4.001 4.001 3.918 0.083 RESID 89 (E): CA 58.490 58.490 59.230 -0.740 RESID 89 (E): CB 29.888 29.888 29.456 0.433 RESID 89 (E): H 7.456 7.456 7.898 -0.442 RESID 90 (R): N 119.957 119.957 118.371 1.586 RESID 90 (R): HA 3.953 3.953 3.975 -0.022 RESID 90 (R): CA 58.577 58.577 57.666 0.911 RESID 90 (R): CB 31.731 31.731 29.724 2.006 RESID 90 (R): H 8.134 8.134 8.219 -0.085 RESID 91 (K): N 118.871 118.871 120.787 -1.916 RESID 91 (K): HA 3.672 3.672 4.019 -0.347 RESID 91 (K): CA 57.710 57.710 58.552 -0.842 RESID 91 (K): CB 30.505 30.505 31.629 -1.124 RESID 91 (K): H 8.325 8.325 7.969 0.356 RESID 92 (R): N 117.453 117.453 118.471 -1.018 RESID 92 (R): HA 3.875 3.875 3.960 -0.085 RESID 92 (R): CA 58.881 58.881 58.582 0.299 RESID 92 (R): CB 29.785 29.785 30.127 -0.342 RESID 92 (R): H 7.069 7.069 7.819 -0.750 RESID 93 (S): N 110.842 110.842 113.645 -2.803 RESID 93 (S): HA 4.513 4.513 4.229 0.284 RESID 93 (S): CA 58.762 58.762 60.434 -1.672 RESID 93 (S): CB 64.164 64.164 63.927 0.237 RESID 93 (S): H 7.427 7.427 7.719 -0.292 RESID 94 (E): N 121.732 121.732 118.814 2.918 RESID 94 (E): HA 3.677 3.677 3.974 -0.297 RESID 94 (E): CA 52.886 52.886 52.804 0.082 RESID 94 (E): CB 30.054 30.054 30.156 -0.102 RESID 94 (E): H 7.629 7.629 7.669 -0.040 RESID 95 (P): HA 4.308 4.308 4.326 -0.018 RESID 95 (P): CA 64.631 64.631 64.317 0.314 RESID 95 (P): CB 31.484 31.484 31.815 -0.331 RESID 96 (W): N 115.321 115.321 116.060 -0.739 RESID 96 (W): HA 4.655 4.655 4.741 -0.086 RESID 96 (W): CA 56.766 56.766 54.563 2.203 RESID 96 (W): CB 28.016 28.016 28.860 -0.844 RESID 96 (W): H 6.840 6.840 7.051 -0.211 RESID 97 (L): N 125.159 125.159 124.384 0.775 RESID 97 (L): HA 4.177 4.177 4.481 -0.304 RESID 97 (L): CA 56.099 56.099 54.675 1.425 RESID 97 (L): CB 43.228 43.228 42.232 0.996 RESID 97 (L): H 7.287 7.287 7.302 -0.015 RESID 98 (R): N 128.515 128.515 128.242 0.273 RESID 98 (R): HA 4.588 4.588 4.736 -0.148 RESID 98 (R): CA 55.090 55.090 55.873 -0.783 RESID 98 (R): CB 31.336 31.336 31.250 0.086 RESID 98 (R): H 8.898 8.898 8.632 0.266 RESID 99 (L): N 127.834 127.834 123.753 4.081 RESID 99 (L): HA 3.596 3.596 4.207 -0.611 RESID 99 (L): CA 54.578 54.578 53.949 0.629 RESID 99 (L): CB 40.174 40.174 43.112 -2.938 RESID 99 (L): H 8.362 8.362 8.268 0.094 RESID 100 (D): N 127.038 127.038 127.375 -0.337 RESID 100 (D): HA 4.712 4.712 5.077 -0.365 RESID 100 (D): CA 53.014 53.014 53.954 -0.940 RESID 100 (D): CB 41.398 41.398 43.163 -1.765 RESID 100 (D): H 7.998 7.998 8.440 -0.442 RESID 101 (M): N 122.551 122.551 119.503 3.048 RESID 101 (M): HA 4.533 4.533 4.797 -0.264 RESID 101 (M): CA 53.583 53.583 55.313 -1.730 RESID 101 (M): CB 33.400 33.400 34.107 -0.707 RESID 101 (M): H 8.761 8.761 8.354 0.407 RESID 102 (S): N 116.261 116.261 118.021 -1.760 RESID 102 (S): HA 4.191 4.191 4.136 0.055 RESID 102 (S): CA 58.655 58.655 57.737 0.918 RESID 102 (S): CB 64.764 64.764 64.406 0.358 RESID 102 (S): H 8.212 8.212 8.091 0.121 RESID 103 (D): N 121.700 121.700 123.933 -2.233 RESID 103 (D): HA 3.813 3.813 4.067 -0.254 RESID 103 (D): CA 57.468 57.468 56.996 0.472 RESID 103 (D): CB 38.784 38.784 40.267 -1.483 RESID 103 (D): H 8.791 8.791 8.722 0.069 RESID 104 (K): N 116.308 116.308 119.732 -3.424 RESID 104 (K): HA 3.781 3.781 4.239 -0.458 RESID 104 (K): CA 59.839 59.839 59.163 0.676 RESID 104 (K): CB 32.172 32.172 32.374 -0.202 RESID 104 (K): H 7.886 7.886 7.772 0.114 RESID 105 (A): N 122.364 122.364 122.402 -0.038 RESID 105 (A): HA 3.960 3.960 4.172 -0.212 RESID 105 (A): CA 55.038 55.038 54.948 0.090 RESID 105 (A): CB 17.941 17.941 18.200 -0.259 RESID 105 (A): H 7.343 7.343 7.664 -0.321 RESID 106 (I): N 119.713 119.713 119.560 0.153 RESID 106 (I): HA 3.478 3.478 3.752 -0.274 RESID 106 (I): CA 66.198 66.198 63.479 2.719 RESID 106 (I): CB 37.523 37.523 36.253 1.270 RESID 106 (I): H 8.124 8.124 8.018 0.106 RESID 107 (F): N 117.557 117.557 118.633 -1.076 RESID 107 (F): HA 4.446 4.446 4.585 -0.139 RESID 107 (F): CA 56.927 56.927 59.771 -2.844 RESID 107 (F): CB 37.264 37.264 37.898 -0.634 RESID 107 (F): H 8.448 8.448 8.361 0.087 RESID 108 (R): N 117.407 117.407 118.402 -0.995 RESID 108 (R): HA 4.083 4.083 4.232 -0.149 RESID 108 (R): CA 58.629 58.629 58.050 0.579 RESID 108 (R): CB 30.460 30.460 29.860 0.600 RESID 108 (R): H 7.568 7.568 8.222 -0.654 RESID 109 (R): N 117.561 117.561 116.879 0.682 RESID 109 (R): HA 3.998 3.998 4.176 -0.178 RESID 109 (R): CA 57.555 57.555 58.050 -0.495 RESID 109 (R): CB 31.587 31.587 31.472 0.115 RESID 109 (R): H 7.281 7.281 7.924 -0.643 RESID 110 (Y): N 116.115 116.115 117.470 -1.355 RESID 110 (Y): HA 5.328 5.328 5.090 0.238 RESID 110 (Y): CA 54.502 54.502 55.329 -0.827 RESID 110 (Y): CB 38.489 38.489 39.471 -0.982 RESID 110 (Y): H 8.877 8.877 8.316 0.561 RESID 111 (P): HA 4.479 4.479 4.617 -0.138 RESID 111 (P): CA 64.793 64.793 64.387 0.406 RESID 111 (P): CB 31.671 31.671 32.199 -0.528 RESID 112 (H): N 116.277 116.277 114.939 1.338 RESID 112 (H): HA 4.432 4.432 4.462 -0.030 RESID 112 (H): CA 58.474 58.474 57.047 1.427 RESID 112 (H): CB 28.821 28.821 27.766 1.055 RESID 112 (H): H 8.300 8.300 8.490 -0.190 RESID 113 (L): N 120.770 120.770 119.635 1.135 RESID 113 (L): HA 4.101 4.101 4.136 -0.035 RESID 113 (L): CA 54.203 54.203 55.261 -1.058 RESID 113 (L): CB 41.877 41.877 40.381 1.496 RESID 113 (L): H 7.518 7.518 7.066 0.452 N HA C CA CB H RESID 60 (L): 1.195 -0.165 ----- -0.416 -0.132 -0.027 RESID 61 (A): 1.671 -0.238 ----- 0.429 -1.359 0.190 RESID 62 (A): 2.374 -0.433 ----- 1.200 -1.167 -0.513 RESID 63 (L): -0.742 -0.091 ----- -0.953 -1.367 -0.194 RESID 64 (H): 3.459 -0.366 ----- 1.055 -0.059 -0.067 RESID 65 (A): ----- 0.048 ----- 0.202 0.006 ----- RESID 66 (D): 0.121 -0.045 ----- -0.737 -0.063 0.077 RESID 67 (G): -4.416 ----- ----- 0.223 ----- 0.067 RESID 68 (P): ----- -0.135 ----- -0.823 -0.101 ----- RESID 69 (H): 1.504 -0.052 ----- 0.380 0.187 0.334 RESID 70 (A): -1.308 -0.545 ----- 0.097 -0.087 -0.592 RESID 71 (G): -4.290 ----- ----- 0.322 ----- 0.139 RESID 72 (L): -1.664 0.082 ----- -0.245 -0.313 0.071 RESID 73 (P): ----- 0.135 ----- -1.194 -0.802 ----- RESID 74 (V): 1.520 -0.449 ----- 1.739 -0.852 -0.425 RESID 75 (T): -0.934 0.423 ----- 0.645 2.172 0.603 RESID 76 (R): ----- 0.203 ----- ----- ----- ----- RESID 77 (S): -0.252 0.034 ----- -1.238 -0.346 -0.094 RESID 78 (D): -1.942 0.096 ----- 0.697 2.988 -0.702 RESID 79 (A): -1.998 -0.057 ----- -0.147 1.596 -0.287 RESID 80 (R): -2.731 -0.245 ----- 2.083 0.005 -0.127 RESID 81 (V): -0.918 -0.186 ----- 0.118 0.082 -0.916 RESID 82 (L): -2.834 0.169 ----- -0.420 -0.046 -0.760 RESID 83 (I): 1.551 0.092 ----- 0.085 0.576 0.508 RESID 84 (F): 2.988 0.078 ----- 0.602 -0.160 0.071 RESID 85 (N): 0.255 0.213 ----- -0.677 -0.626 0.218 RESID 86 (D): -1.097 0.030 ----- -0.780 1.450 -0.274 RESID 87 (W): -0.342 -0.168 ----- 0.415 -1.594 -0.327 RESID 88 (E): -1.038 -0.182 ----- 0.219 0.806 0.255 RESID 89 (E): -3.383 0.083 ----- -0.740 0.433 -0.442 RESID 90 (R): 1.586 -0.022 ----- 0.911 2.006 -0.085 RESID 91 (K): -1.916 -0.347 ----- -0.842 -1.124 0.356 RESID 92 (R): -1.018 -0.085 ----- 0.299 -0.342 -0.750 RESID 93 (S): -2.803 0.284 ----- -1.672 0.237 -0.292 RESID 94 (E): 2.918 -0.297 ----- 0.082 -0.102 -0.040 RESID 95 (P): ----- -0.018 ----- 0.314 -0.331 ----- RESID 96 (W): -0.739 -0.086 ----- 2.203 -0.844 -0.211 RESID 97 (L): 0.775 -0.304 ----- 1.425 0.996 -0.015 RESID 98 (R): 0.273 -0.148 ----- -0.783 0.086 0.266 RESID 99 (L): 4.081 -0.611 ----- 0.629 -2.938 0.094 RESID 100 (D): -0.337 -0.365 ----- -0.940 -1.765 -0.442 RESID 101 (M): 3.048 -0.264 ----- -1.730 -0.707 0.407 RESID 102 (S): -1.760 0.055 ----- 0.918 0.358 0.121 RESID 103 (D): -2.233 -0.254 ----- 0.472 -1.483 0.069 RESID 104 (K): -3.424 -0.458 ----- 0.676 -0.202 0.114 RESID 105 (A): -0.038 -0.212 ----- 0.090 -0.259 -0.321 RESID 106 (I): 0.153 -0.274 ----- 2.719 1.270 0.106 RESID 107 (F): -1.076 -0.139 ----- -2.844 -0.634 0.087 RESID 108 (R): -0.995 -0.149 ----- 0.579 0.600 -0.654 RESID 109 (R): 0.682 -0.178 ----- -0.495 0.115 -0.643 RESID 110 (Y): -1.355 0.238 ----- -0.827 -0.982 0.561 RESID 111 (P): ----- -0.138 ----- 0.406 -0.528 ----- RESID 112 (H): 1.338 -0.030 ----- 1.427 1.055 -0.190 RESID 113 (L): 1.135 -0.035 ----- -1.058 1.496 0.452 DATA CS_STAT_INFO N RMS: 2.010 ppm Count: 49 Average Difference: 0.297 +/- 2.009 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 57 Average Difference: 0.070 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.028 ppm Count: 54 Average Difference: -0.080 +/- 1.034 ppm DATA CS_STAT_INFO CB RMS: 1.058 ppm Count: 52 Average Difference: 0.057 +/- 1.066 ppm DATA CS_STAT_INFO HN RMS: 0.380 ppm Count: 49 Average Difference: 0.080 +/- 0.375 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 59 (A): N 123.352 123.352 121.865 1.487 RESID 59 (A): HA 4.284 4.284 4.128 0.156 RESID 59 (A): CA 52.296 52.296 52.436 -0.140 RESID 59 (A): CB 19.633 19.633 18.840 0.793 RESID 59 (A): H 7.997 7.997 8.165 -0.168 RESID 60 (L): N 120.985 120.985 120.981 0.004 RESID 60 (L): HA 4.453 4.453 4.349 0.104 RESID 60 (L): CA 54.287 54.287 55.083 -0.796 RESID 60 (L): CB 43.255 43.255 42.851 0.404 RESID 60 (L): H 8.169 8.169 8.233 -0.064 RESID 61 (A): N 125.303 125.303 124.299 1.004 RESID 61 (A): HA 4.497 4.497 4.587 -0.090 RESID 61 (A): CA 51.227 51.227 50.654 0.573 RESID 61 (A): CB 20.176 20.176 21.507 -1.331 RESID 61 (A): H 8.445 8.445 7.952 0.493 RESID 62 (A): N 127.804 127.804 125.520 2.284 RESID 62 (A): HA 4.316 4.316 4.671 -0.355 RESID 62 (A): CA 52.009 52.009 51.156 0.853 RESID 62 (A): CB 18.985 18.985 19.872 -0.887 RESID 62 (A): H 8.583 8.583 9.072 -0.489 RESID 63 (L): N 120.096 120.096 121.405 -1.309 RESID 63 (L): HA 4.884 4.884 5.005 -0.121 RESID 63 (L): CA 51.892 51.892 52.801 -0.909 RESID 63 (L): CB 44.132 44.132 45.485 -1.353 RESID 63 (L): H 8.077 8.077 8.259 -0.182 RESID 64 (H): N 122.245 122.245 118.760 3.485 RESID 64 (H): HA 4.240 4.240 4.603 -0.363 RESID 64 (H): CA 58.026 58.026 56.953 1.073 RESID 64 (H): CB 31.338 31.338 31.406 -0.068 RESID 64 (H): H 8.629 8.629 8.658 -0.029 RESID 65 (A): HA 4.350 4.350 4.302 0.048 RESID 65 (A): CA 53.349 53.349 53.115 0.234 RESID 65 (A): CB 19.718 19.718 19.721 -0.003 RESID 66 (D): N 115.211 115.211 115.147 0.064 RESID 66 (D): HA 4.689 4.689 4.732 -0.043 RESID 66 (D): CA 52.522 52.522 53.250 -0.728 RESID 66 (D): CB 42.751 42.751 42.786 -0.035 RESID 66 (D): H 7.869 7.869 7.789 0.080 RESID 67 (G): N 105.349 105.349 109.818 -4.469 RESID 67 (G): CA 45.266 45.266 45.084 0.182 RESID 67 (G): H 8.441 8.441 8.384 0.057 RESID 68 (P): HA 4.119 4.119 4.251 -0.132 RESID 68 (P): CA 64.204 64.204 65.011 -0.807 RESID 68 (P): CB 31.521 31.521 31.609 -0.088 RESID 69 (H): N 116.893 116.893 115.332 1.561 RESID 69 (H): HA 4.685 4.685 4.726 -0.041 RESID 69 (H): CA 52.986 52.986 52.647 0.340 RESID 69 (H): CB 29.477 29.477 29.336 0.141 RESID 69 (H): H 8.503 8.503 8.123 0.380 RESID 70 (A): N 120.705 120.705 122.015 -1.310 RESID 70 (A): HA 3.567 3.567 4.119 -0.552 RESID 70 (A): CA 53.779 53.779 53.666 0.113 RESID 70 (A): CB 18.200 18.200 18.284 -0.084 RESID 70 (A): H 6.892 6.892 7.483 -0.591 RESID 71 (G): N 109.407 109.407 113.759 -4.352 RESID 71 (G): CA 45.346 45.346 44.993 0.353 RESID 71 (G): H 9.144 9.144 8.998 0.146 RESID 72 (L): N 119.969 119.969 121.834 -1.865 RESID 72 (L): HA 4.860 4.860 4.724 0.136 RESID 72 (L): CA 52.076 52.076 52.434 -0.358 RESID 72 (L): CB 41.464 41.464 41.742 -0.278 RESID 72 (L): H 8.255 8.255 8.082 0.173 RESID 73 (P): HA 4.838 4.838 4.678 0.160 RESID 73 (P): CA 61.510 61.510 62.698 -1.188 RESID 73 (P): CB 31.407 31.407 32.194 -0.787 RESID 74 (V): N 121.438 121.438 120.397 1.041 RESID 74 (V): HA 3.489 3.489 3.907 -0.418 RESID 74 (V): CA 65.653 65.653 64.126 1.527 RESID 74 (V): CB 31.323 31.323 32.129 -0.806 RESID 74 (V): H 7.729 7.729 8.272 -0.543 RESID 75 (T): N 108.826 108.826 109.992 -1.166 RESID 75 (T): HA 5.015 5.015 4.593 0.422 RESID 75 (T): CA 59.822 59.822 59.265 0.557 RESID 75 (T): CB 74.087 74.087 71.871 2.216 RESID 75 (T): H 8.763 8.763 8.207 0.556 RESID 76 (R): HA 3.930 3.930 3.745 0.185 RESID 77 (S): N 114.493 114.493 115.225 -0.732 RESID 77 (S): HA 4.133 4.133 4.135 -0.002 RESID 77 (S): CA 60.600 60.600 61.397 -0.797 RESID 77 (S): CB 62.378 62.378 62.613 -0.235 RESID 77 (S): H 8.231 8.231 8.260 -0.029 RESID 78 (D): N 120.698 120.698 122.537 -1.839 RESID 78 (D): HA 4.408 4.408 4.317 0.091 RESID 78 (D): CA 58.079 58.079 57.347 0.732 RESID 78 (D): CB 43.334 43.334 40.356 2.978 RESID 78 (D): H 7.388 7.388 8.003 -0.615 RESID 79 (A): N 120.570 120.570 122.645 -2.075 RESID 79 (A): HA 3.724 3.724 3.831 -0.107 RESID 79 (A): CA 54.901 54.901 55.125 -0.224 RESID 79 (A): CB 19.746 19.746 18.197 1.549 RESID 79 (A): H 7.873 7.873 8.244 -0.371 RESID 80 (R): N 116.347 116.347 119.544 -3.197 RESID 80 (R): HA 3.808 3.808 4.029 -0.221 RESID 80 (R): CA 61.567 61.567 59.306 2.261 RESID 80 (R): CB 30.431 30.431 30.304 0.127 RESID 80 (R): H 8.117 8.117 8.115 0.002 RESID 81 (V): N 119.158 119.158 120.465 -1.307 RESID 81 (V): HA 3.668 3.668 4.102 -0.434 RESID 81 (V): CA 66.913 66.913 66.484 0.429 RESID 81 (V): CB 31.772 31.772 31.787 -0.015 RESID 81 (V): H 7.373 7.373 8.262 -0.889 RESID 82 (L): N 118.515 118.515 121.438 -2.923 RESID 82 (L): HA 4.112 4.112 3.882 0.230 RESID 82 (L): CA 58.255 58.255 58.700 -0.445 RESID 82 (L): CB 41.504 41.504 41.575 -0.071 RESID 82 (L): H 7.589 7.589 8.357 -0.768 RESID 83 (I): N 121.181 121.181 119.443 1.738 RESID 83 (I): HA 3.774 3.774 3.681 0.093 RESID 83 (I): CA 65.831 65.831 65.759 0.072 RESID 83 (I): CB 38.588 38.588 37.956 0.632 RESID 83 (I): H 8.755 8.755 8.269 0.486 RESID 84 (F): N 123.192 123.192 120.547 2.645 RESID 84 (F): HA 4.162 4.162 4.075 0.087 RESID 84 (F): CA 62.656 62.656 62.728 -0.073 RESID 84 (F): CB 39.064 39.064 39.191 -0.127 RESID 84 (F): H 8.683 8.683 8.634 0.049 RESID 85 (N): N 118.056 118.056 117.639 0.417 RESID 85 (N): HA 4.465 4.465 4.417 0.048 RESID 85 (N): CA 56.147 56.147 56.119 0.028 RESID 85 (N): CB 37.903 37.903 37.814 0.089 RESID 85 (N): H 8.892 8.892 8.741 0.151 RESID 86 (D): N 120.374 120.374 121.987 -1.613 RESID 86 (D): HA 4.452 4.452 4.440 0.012 RESID 86 (D): CA 57.297 57.297 58.031 -0.734 RESID 86 (D): CB 42.267 42.267 40.986 1.281 RESID 86 (D): H 8.146 8.146 8.534 -0.388 RESID 87 (W): N 121.401 121.401 121.900 -0.499 RESID 87 (W): HA 3.957 3.957 4.119 -0.162 RESID 87 (W): CA 61.787 61.787 61.671 0.116 RESID 87 (W): CB 27.946 27.946 29.477 -1.532 RESID 87 (W): H 8.121 8.121 8.511 -0.390 RESID 88 (E): N 117.779 117.779 118.573 -0.794 RESID 88 (E): HA 2.946 2.946 3.015 -0.069 RESID 88 (E): CA 59.670 59.670 59.472 0.198 RESID 88 (E): CB 29.540 29.540 29.118 0.422 RESID 88 (E): H 8.613 8.613 8.416 0.197 RESID 89 (E): N 116.209 116.209 119.687 -3.478 RESID 89 (E): HA 4.001 4.001 3.895 0.106 RESID 89 (E): CA 58.490 58.490 59.471 -0.981 RESID 89 (E): CB 29.888 29.888 29.526 0.362 RESID 89 (E): H 7.456 7.456 8.007 -0.551 RESID 90 (R): N 119.957 119.957 118.205 1.752 RESID 90 (R): HA 3.953 3.953 3.945 0.008 RESID 90 (R): CA 58.577 58.577 58.900 -0.323 RESID 90 (R): CB 31.731 31.731 30.176 1.555 RESID 90 (R): H 8.134 8.134 8.040 0.094 RESID 91 (K): N 118.871 118.871 120.405 -1.534 RESID 91 (K): HA 3.672 3.672 4.061 -0.389 RESID 91 (K): CA 57.710 57.710 58.461 -0.751 RESID 91 (K): CB 30.505 30.505 31.724 -1.220 RESID 91 (K): H 8.325 8.325 8.039 0.286 RESID 92 (R): N 117.453 117.453 118.565 -1.112 RESID 92 (R): HA 3.875 3.875 3.977 -0.102 RESID 92 (R): CA 58.881 58.881 58.106 0.775 RESID 92 (R): CB 29.785 29.785 29.625 0.160 RESID 92 (R): H 7.069 7.069 7.936 -0.867 RESID 93 (S): N 110.842 110.842 114.205 -3.363 RESID 93 (S): HA 4.513 4.513 4.248 0.265 RESID 93 (S): CA 58.762 58.762 60.483 -1.722 RESID 93 (S): CB 64.164 64.164 63.935 0.229 RESID 93 (S): H 7.427 7.427 7.624 -0.197 RESID 94 (E): N 121.732 121.732 118.719 3.013 RESID 94 (E): HA 3.677 3.677 4.071 -0.394 RESID 94 (E): CA 52.886 52.886 52.859 0.027 RESID 94 (E): CB 30.054 30.054 30.500 -0.446 RESID 94 (E): H 7.629 7.629 7.759 -0.130 RESID 95 (P): HA 4.308 4.308 4.366 -0.058 RESID 95 (P): CA 64.631 64.631 64.257 0.374 RESID 95 (P): CB 31.484 31.484 31.841 -0.357 RESID 96 (W): N 115.321 115.321 115.959 -0.638 RESID 96 (W): HA 4.655 4.655 4.761 -0.106 RESID 96 (W): CA 56.766 56.766 54.684 2.083 RESID 96 (W): CB 28.016 28.016 28.479 -0.463 RESID 96 (W): H 6.840 6.840 6.860 -0.020 RESID 97 (L): N 125.159 125.159 123.444 1.715 RESID 97 (L): HA 4.177 4.177 4.476 -0.299 RESID 97 (L): CA 56.099 56.099 54.649 1.450 RESID 97 (L): CB 43.228 43.228 42.385 0.843 RESID 97 (L): H 7.287 7.287 7.155 0.132 RESID 98 (R): N 128.515 128.515 127.818 0.697 RESID 98 (R): HA 4.588 4.588 4.527 0.061 RESID 98 (R): CA 55.090 55.090 56.287 -1.197 RESID 98 (R): CB 31.336 31.336 31.189 0.147 RESID 98 (R): H 8.898 8.898 8.574 0.324 RESID 99 (L): N 127.834 127.834 123.112 4.722 RESID 99 (L): HA 3.596 3.596 4.273 -0.677 RESID 99 (L): CA 54.578 54.578 54.066 0.512 RESID 99 (L): CB 40.174 40.174 41.838 -1.664 RESID 99 (L): H 8.362 8.362 8.372 -0.010 RESID 100 (D): N 127.038 127.038 128.600 -1.562 RESID 100 (D): HA 4.712 4.712 4.951 -0.239 RESID 100 (D): CA 53.014 53.014 54.047 -1.033 RESID 100 (D): CB 41.398 41.398 41.931 -0.533 RESID 100 (D): H 7.998 7.998 8.700 -0.702 RESID 101 (M): N 122.551 122.551 117.870 4.681 RESID 101 (M): HA 4.533 4.533 4.725 -0.192 RESID 101 (M): CA 53.583 53.583 54.792 -1.209 RESID 101 (M): CB 33.400 33.400 33.468 -0.068 RESID 101 (M): H 8.761 8.761 8.264 0.497 RESID 102 (S): N 116.261 116.261 117.129 -0.868 RESID 102 (S): HA 4.191 4.191 4.254 -0.063 RESID 102 (S): CA 58.655 58.655 57.719 0.936 RESID 102 (S): CB 64.764 64.764 64.886 -0.122 RESID 102 (S): H 8.212 8.212 8.114 0.098 RESID 103 (D): N 121.700 121.700 122.272 -0.572 RESID 103 (D): HA 3.813 3.813 3.897 -0.084 RESID 103 (D): CA 57.468 57.468 57.319 0.149 RESID 103 (D): CB 38.784 38.784 40.156 -1.372 RESID 103 (D): H 8.791 8.791 8.787 0.004 RESID 104 (K): N 116.308 116.308 120.866 -4.558 RESID 104 (K): HA 3.781 3.781 4.212 -0.431 RESID 104 (K): CA 59.839 59.839 59.031 0.808 RESID 104 (K): CB 32.172 32.172 32.195 -0.023 RESID 104 (K): H 7.886 7.886 8.005 -0.119 RESID 105 (A): N 122.364 122.364 122.052 0.312 RESID 105 (A): HA 3.960 3.960 3.803 0.157 RESID 105 (A): CA 55.038 55.038 54.764 0.274 RESID 105 (A): CB 17.941 17.941 18.131 -0.190 RESID 105 (A): H 7.343 7.343 7.700 -0.357 RESID 106 (I): N 119.713 119.713 119.426 0.287 RESID 106 (I): HA 3.478 3.478 3.565 -0.087 RESID 106 (I): CA 66.198 66.198 65.500 0.698 RESID 106 (I): CB 37.523 37.523 37.610 -0.087 RESID 106 (I): H 8.124 8.124 8.209 -0.085 RESID 107 (F): N 117.557 117.557 118.710 -1.153 RESID 107 (F): HA 4.446 4.446 4.557 -0.111 RESID 107 (F): CA 56.927 56.927 59.470 -2.543 RESID 107 (F): CB 37.264 37.264 37.977 -0.713 RESID 107 (F): H 8.448 8.448 8.035 0.413 RESID 108 (R): N 117.407 117.407 118.630 -1.223 RESID 108 (R): HA 4.083 4.083 4.180 -0.097 RESID 108 (R): CA 58.629 58.629 58.002 0.627 RESID 108 (R): CB 30.460 30.460 29.774 0.686 RESID 108 (R): H 7.568 7.568 8.183 -0.615 RESID 109 (R): N 117.561 117.561 117.323 0.238 RESID 109 (R): HA 3.998 3.998 4.035 -0.037 RESID 109 (R): CA 57.555 57.555 58.479 -0.924 RESID 109 (R): CB 31.587 31.587 31.143 0.444 RESID 109 (R): H 7.281 7.281 7.964 -0.683 RESID 110 (Y): N 116.115 116.115 116.675 -0.560 RESID 110 (Y): HA 5.328 5.328 5.057 0.271 RESID 110 (Y): CA 54.502 54.502 55.255 -0.754 RESID 110 (Y): CB 38.489 38.489 39.494 -1.005 RESID 110 (Y): H 8.877 8.877 8.096 0.781 RESID 111 (P): HA 4.479 4.479 4.613 -0.134 RESID 111 (P): CA 64.793 64.793 64.411 0.382 RESID 111 (P): CB 31.671 31.671 32.188 -0.517 RESID 112 (H): N 116.277 116.277 114.864 1.413 RESID 112 (H): HA 4.432 4.432 4.456 -0.024 RESID 112 (H): CA 58.474 58.474 57.052 1.422 RESID 112 (H): CB 28.821 28.821 27.669 1.152 RESID 112 (H): H 8.300 8.300 8.482 -0.182 RESID 113 (L): N 120.770 120.770 119.811 0.959 RESID 113 (L): HA 4.101 4.101 4.087 0.014 RESID 113 (L): CA 54.203 54.203 55.466 -1.263 RESID 113 (L): CB 41.877 41.877 40.433 1.444 RESID 113 (L): H 7.518 7.518 7.170 0.348 N HA C CA CB H RESID 60 (L): 0.004 0.104 ----- -0.796 0.404 -0.064 RESID 61 (A): 1.004 -0.090 ----- 0.573 -1.331 0.493 RESID 62 (A): 2.284 -0.355 ----- 0.853 -0.887 -0.489 RESID 63 (L): -1.309 -0.121 ----- -0.909 -1.353 -0.182 RESID 64 (H): 3.485 -0.363 ----- 1.073 -0.068 -0.029 RESID 65 (A): ----- 0.048 ----- 0.234 -0.003 ----- RESID 66 (D): 0.064 -0.043 ----- -0.728 -0.035 0.080 RESID 67 (G): -4.469 ----- ----- 0.182 ----- 0.057 RESID 68 (P): ----- -0.132 ----- -0.807 -0.088 ----- RESID 69 (H): 1.561 -0.041 ----- 0.340 0.141 0.380 RESID 70 (A): -1.310 -0.552 ----- 0.113 -0.084 -0.591 RESID 71 (G): -4.352 ----- ----- 0.353 ----- 0.146 RESID 72 (L): -1.865 0.136 ----- -0.358 -0.278 0.173 RESID 73 (P): ----- 0.160 ----- -1.188 -0.787 ----- RESID 74 (V): 1.041 -0.418 ----- 1.527 -0.806 -0.543 RESID 75 (T): -1.166 0.422 ----- 0.557 2.216 0.556 RESID 76 (R): ----- 0.185 ----- ----- ----- ----- RESID 77 (S): -0.732 -0.002 ----- -0.797 -0.235 -0.029 RESID 78 (D): -1.839 0.091 ----- 0.732 2.978 -0.615 RESID 79 (A): -2.075 -0.107 ----- -0.224 1.549 -0.371 RESID 80 (R): -3.197 -0.221 ----- 2.261 0.127 0.002 RESID 81 (V): -1.307 -0.434 ----- 0.429 -0.015 -0.889 RESID 82 (L): -2.923 0.230 ----- -0.445 -0.071 -0.768 RESID 83 (I): 1.738 0.093 ----- 0.072 0.632 0.486 RESID 84 (F): 2.645 0.087 ----- -0.073 -0.127 0.049 RESID 85 (N): 0.417 0.048 ----- 0.028 0.089 0.151 RESID 86 (D): -1.613 0.012 ----- -0.734 1.281 -0.388 RESID 87 (W): -0.499 -0.162 ----- 0.116 -1.532 -0.390 RESID 88 (E): -0.794 -0.069 ----- 0.198 0.422 0.197 RESID 89 (E): -3.478 0.106 ----- -0.981 0.362 -0.551 RESID 90 (R): 1.752 0.008 ----- -0.323 1.555 0.094 RESID 91 (K): -1.534 -0.389 ----- -0.751 -1.220 0.286 RESID 92 (R): -1.112 -0.102 ----- 0.775 0.160 -0.867 RESID 93 (S): -3.363 0.265 ----- -1.722 0.229 -0.197 RESID 94 (E): 3.013 -0.394 ----- 0.027 -0.446 -0.130 RESID 95 (P): ----- -0.058 ----- 0.374 -0.357 ----- RESID 96 (W): -0.638 -0.106 ----- 2.083 -0.463 -0.020 RESID 97 (L): 1.715 -0.299 ----- 1.450 0.843 0.132 RESID 98 (R): 0.697 0.061 ----- -1.197 0.147 0.324 RESID 99 (L): 4.722 -0.677 ----- 0.512 -1.664 -0.010 RESID 100 (D): -1.562 -0.239 ----- -1.033 -0.533 -0.702 RESID 101 (M): 4.681 -0.192 ----- -1.209 -0.068 0.497 RESID 102 (S): -0.868 -0.063 ----- 0.936 -0.122 0.098 RESID 103 (D): -0.572 -0.084 ----- 0.149 -1.372 0.004 RESID 104 (K): -4.558 -0.431 ----- 0.808 -0.023 -0.119 RESID 105 (A): 0.312 0.157 ----- 0.274 -0.190 -0.357 RESID 106 (I): 0.287 -0.087 ----- 0.698 -0.087 -0.085 RESID 107 (F): -1.153 -0.111 ----- -2.543 -0.713 0.413 RESID 108 (R): -1.223 -0.097 ----- 0.627 0.686 -0.615 RESID 109 (R): 0.238 -0.037 ----- -0.924 0.444 -0.683 RESID 110 (Y): -0.560 0.271 ----- -0.754 -1.005 0.781 RESID 111 (P): ----- -0.134 ----- 0.382 -0.517 ----- RESID 112 (H): 1.413 -0.024 ----- 1.422 1.152 -0.182 RESID 113 (L): 0.959 0.014 ----- -1.263 1.444 0.348 DATA CS_STAT_INFO N RMS: 2.173 ppm Count: 49 Average Difference: 0.297 +/- 2.175 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 57 Average Difference: 0.039 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.932 ppm Count: 54 Average Difference: -0.005 +/- 0.940 ppm DATA CS_STAT_INFO CB RMS: 0.916 ppm Count: 52 Average Difference: -0.023 +/- 0.925 ppm DATA CS_STAT_INFO HN RMS: 0.409 ppm Count: 49 Average Difference: 0.087 +/- 0.404 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 59 (A): N 123.352 123.352 121.614 1.738 RESID 59 (A): HA 4.284 4.284 4.046 0.238 RESID 59 (A): CA 52.296 52.296 52.422 -0.126 RESID 59 (A): CB 19.633 19.633 19.218 0.415 RESID 59 (A): H 7.997 7.997 8.104 -0.107 RESID 60 (L): N 120.985 120.985 121.497 -0.512 RESID 60 (L): HA 4.453 4.453 4.575 -0.122 RESID 60 (L): CA 54.287 54.287 54.552 -0.265 RESID 60 (L): CB 43.255 43.255 44.035 -0.780 RESID 60 (L): H 8.169 8.169 8.196 -0.027 RESID 61 (A): N 125.303 125.303 128.366 -3.063 RESID 61 (A): HA 4.497 4.497 4.581 -0.084 RESID 61 (A): CA 51.227 51.227 50.756 0.471 RESID 61 (A): CB 20.176 20.176 20.096 0.080 RESID 61 (A): H 8.445 8.445 8.244 0.201 RESID 62 (A): N 127.804 127.804 127.320 0.484 RESID 62 (A): HA 4.316 4.316 4.603 -0.287 RESID 62 (A): CA 52.009 52.009 51.351 0.658 RESID 62 (A): CB 18.985 18.985 19.833 -0.848 RESID 62 (A): H 8.583 8.583 9.073 -0.490 RESID 63 (L): N 120.096 120.096 121.984 -1.888 RESID 63 (L): HA 4.884 4.884 5.008 -0.124 RESID 63 (L): CA 51.892 51.892 52.818 -0.926 RESID 63 (L): CB 44.132 44.132 45.224 -1.092 RESID 63 (L): H 8.077 8.077 8.286 -0.209 RESID 64 (H): N 122.245 122.245 119.020 3.225 RESID 64 (H): HA 4.240 4.240 4.585 -0.345 RESID 64 (H): CA 58.026 58.026 57.126 0.900 RESID 64 (H): CB 31.338 31.338 31.478 -0.140 RESID 64 (H): H 8.629 8.629 8.751 -0.122 RESID 65 (A): HA 4.350 4.350 4.313 0.037 RESID 65 (A): CA 53.349 53.349 53.089 0.260 RESID 65 (A): CB 19.718 19.718 19.727 -0.009 RESID 66 (D): N 115.211 115.211 115.165 0.046 RESID 66 (D): HA 4.689 4.689 4.735 -0.046 RESID 66 (D): CA 52.522 52.522 53.273 -0.751 RESID 66 (D): CB 42.751 42.751 42.805 -0.054 RESID 66 (D): H 7.869 7.869 7.795 0.074 RESID 67 (G): N 105.349 105.349 109.722 -4.373 RESID 67 (G): CA 45.266 45.266 45.030 0.236 RESID 67 (G): H 8.441 8.441 8.369 0.072 RESID 68 (P): HA 4.119 4.119 4.244 -0.125 RESID 68 (P): CA 64.204 64.204 64.995 -0.791 RESID 68 (P): CB 31.521 31.521 31.603 -0.082 RESID 69 (H): N 116.893 116.893 115.340 1.553 RESID 69 (H): HA 4.685 4.685 4.716 -0.031 RESID 69 (H): CA 52.986 52.986 52.649 0.337 RESID 69 (H): CB 29.477 29.477 29.333 0.144 RESID 69 (H): H 8.503 8.503 8.121 0.382 RESID 70 (A): N 120.705 120.705 121.983 -1.278 RESID 70 (A): HA 3.567 3.567 4.094 -0.527 RESID 70 (A): CA 53.779 53.779 53.703 0.076 RESID 70 (A): CB 18.200 18.200 18.301 -0.101 RESID 70 (A): H 6.892 6.892 7.482 -0.590 RESID 71 (G): N 109.407 109.407 113.781 -4.374 RESID 71 (G): CA 45.346 45.346 45.003 0.343 RESID 71 (G): H 9.144 9.144 9.013 0.131 RESID 72 (L): N 119.969 119.969 121.857 -1.888 RESID 72 (L): HA 4.860 4.860 4.750 0.110 RESID 72 (L): CA 52.076 52.076 52.594 -0.518 RESID 72 (L): CB 41.464 41.464 41.661 -0.197 RESID 72 (L): H 8.255 8.255 8.090 0.165 RESID 73 (P): HA 4.838 4.838 4.625 0.213 RESID 73 (P): CA 61.510 61.510 62.817 -1.307 RESID 73 (P): CB 31.407 31.407 32.119 -0.712 RESID 74 (V): N 121.438 121.438 120.599 0.839 RESID 74 (V): HA 3.489 3.489 3.836 -0.347 RESID 74 (V): CA 65.653 65.653 64.208 1.445 RESID 74 (V): CB 31.323 31.323 32.085 -0.762 RESID 74 (V): H 7.729 7.729 8.390 -0.661 RESID 75 (T): N 108.826 108.826 109.665 -0.839 RESID 75 (T): HA 5.015 5.015 4.579 0.436 RESID 75 (T): CA 59.822 59.822 59.205 0.617 RESID 75 (T): CB 74.087 74.087 71.807 2.280 RESID 75 (T): H 8.763 8.763 8.093 0.670 RESID 76 (R): HA 3.930 3.930 3.698 0.232 RESID 77 (S): N 114.493 114.493 114.378 0.115 RESID 77 (S): HA 4.133 4.133 4.084 0.049 RESID 77 (S): CA 60.600 60.600 61.657 -1.057 RESID 77 (S): CB 62.378 62.378 62.816 -0.439 RESID 77 (S): H 8.231 8.231 8.299 -0.068 RESID 78 (D): N 120.698 120.698 122.624 -1.926 RESID 78 (D): HA 4.408 4.408 4.313 0.095 RESID 78 (D): CA 58.079 58.079 57.371 0.708 RESID 78 (D): CB 43.334 43.334 40.385 2.949 RESID 78 (D): H 7.388 7.388 8.012 -0.624 RESID 79 (A): N 120.570 120.570 122.635 -2.065 RESID 79 (A): HA 3.724 3.724 3.776 -0.052 RESID 79 (A): CA 54.901 54.901 55.097 -0.196 RESID 79 (A): CB 19.746 19.746 18.133 1.613 RESID 79 (A): H 7.873 7.873 8.291 -0.418 RESID 80 (R): N 116.347 116.347 119.079 -2.732 RESID 80 (R): HA 3.808 3.808 4.021 -0.213 RESID 80 (R): CA 61.567 61.567 59.441 2.126 RESID 80 (R): CB 30.431 30.431 30.340 0.091 RESID 80 (R): H 8.117 8.117 7.959 0.158 RESID 81 (V): N 119.158 119.158 119.980 -0.822 RESID 81 (V): HA 3.668 3.668 3.873 -0.205 RESID 81 (V): CA 66.913 66.913 66.682 0.231 RESID 81 (V): CB 31.772 31.772 31.663 0.109 RESID 81 (V): H 7.373 7.373 8.087 -0.714 RESID 82 (L): N 118.515 118.515 122.215 -3.700 RESID 82 (L): HA 4.112 4.112 3.891 0.221 RESID 82 (L): CA 58.255 58.255 58.718 -0.462 RESID 82 (L): CB 41.504 41.504 41.925 -0.421 RESID 82 (L): H 7.589 7.589 8.360 -0.771 RESID 83 (I): N 121.181 121.181 119.485 1.696 RESID 83 (I): HA 3.774 3.774 3.676 0.098 RESID 83 (I): CA 65.831 65.831 65.806 0.025 RESID 83 (I): CB 38.588 38.588 37.999 0.589 RESID 83 (I): H 8.755 8.755 8.248 0.507 RESID 84 (F): N 123.192 123.192 120.143 3.049 RESID 84 (F): HA 4.162 4.162 4.119 0.043 RESID 84 (F): CA 62.656 62.656 62.422 0.234 RESID 84 (F): CB 39.064 39.064 39.156 -0.092 RESID 84 (F): H 8.683 8.683 8.556 0.127 RESID 85 (N): N 118.056 118.056 118.458 -0.402 RESID 85 (N): HA 4.465 4.465 4.319 0.146 RESID 85 (N): CA 56.147 56.147 57.292 -1.145 RESID 85 (N): CB 37.903 37.903 38.313 -0.410 RESID 85 (N): H 8.892 8.892 8.560 0.332 RESID 86 (D): N 120.374 120.374 121.555 -1.181 RESID 86 (D): HA 4.452 4.452 4.372 0.080 RESID 86 (D): CA 57.297 57.297 57.769 -0.471 RESID 86 (D): CB 42.267 42.267 40.970 1.297 RESID 86 (D): H 8.146 8.146 8.367 -0.221 RESID 87 (W): N 121.401 121.401 121.617 -0.216 RESID 87 (W): HA 3.957 3.957 4.088 -0.131 RESID 87 (W): CA 61.787 61.787 61.750 0.037 RESID 87 (W): CB 27.946 27.946 29.441 -1.495 RESID 87 (W): H 8.121 8.121 8.631 -0.510 RESID 88 (E): N 117.779 117.779 118.431 -0.652 RESID 88 (E): HA 2.946 2.946 3.019 -0.073 RESID 88 (E): CA 59.670 59.670 59.802 -0.132 RESID 88 (E): CB 29.540 29.540 28.807 0.733 RESID 88 (E): H 8.613 8.613 8.452 0.161 RESID 89 (E): N 116.209 116.209 119.553 -3.344 RESID 89 (E): HA 4.001 4.001 3.891 0.110 RESID 89 (E): CA 58.490 58.490 59.232 -0.742 RESID 89 (E): CB 29.888 29.888 29.376 0.512 RESID 89 (E): H 7.456 7.456 7.850 -0.394 RESID 90 (R): N 119.957 119.957 117.662 2.295 RESID 90 (R): HA 3.953 3.953 4.036 -0.083 RESID 90 (R): CA 58.577 58.577 57.805 0.772 RESID 90 (R): CB 31.731 31.731 29.729 2.002 RESID 90 (R): H 8.134 8.134 8.380 -0.246 RESID 91 (K): N 118.871 118.871 120.852 -1.981 RESID 91 (K): HA 3.672 3.672 4.098 -0.426 RESID 91 (K): CA 57.710 57.710 58.498 -0.788 RESID 91 (K): CB 30.505 30.505 31.750 -1.245 RESID 91 (K): H 8.325 8.325 8.005 0.320 RESID 92 (R): N 117.453 117.453 118.507 -1.054 RESID 92 (R): HA 3.875 3.875 3.900 -0.025 RESID 92 (R): CA 58.881 58.881 58.444 0.437 RESID 92 (R): CB 29.785 29.785 30.163 -0.378 RESID 92 (R): H 7.069 7.069 8.140 -1.071 RESID 93 (S): N 110.842 110.842 113.407 -2.565 RESID 93 (S): HA 4.513 4.513 4.297 0.216 RESID 93 (S): CA 58.762 58.762 59.351 -0.589 RESID 93 (S): CB 64.164 64.164 64.258 -0.094 RESID 93 (S): H 7.427 7.427 7.819 -0.392 RESID 94 (E): N 121.732 121.732 121.383 0.349 RESID 94 (E): HA 3.677 3.677 4.163 -0.486 RESID 94 (E): CA 52.886 52.886 52.428 0.458 RESID 94 (E): CB 30.054 30.054 30.360 -0.306 RESID 94 (E): H 7.629 7.629 7.813 -0.184 RESID 95 (P): HA 4.308 4.308 4.447 -0.139 RESID 95 (P): CA 64.631 64.631 64.290 0.341 RESID 95 (P): CB 31.484 31.484 32.146 -0.662 RESID 96 (W): N 115.321 115.321 115.227 0.094 RESID 96 (W): HA 4.655 4.655 4.674 -0.019 RESID 96 (W): CA 56.766 56.766 55.701 1.065 RESID 96 (W): CB 28.016 28.016 28.099 -0.083 RESID 96 (W): H 6.840 6.840 6.956 -0.116 RESID 97 (L): N 125.159 125.159 123.678 1.481 RESID 97 (L): HA 4.177 4.177 4.363 -0.186 RESID 97 (L): CA 56.099 56.099 54.867 1.232 RESID 97 (L): CB 43.228 43.228 42.474 0.754 RESID 97 (L): H 7.287 7.287 7.085 0.202 RESID 98 (R): N 128.515 128.515 127.127 1.388 RESID 98 (R): HA 4.588 4.588 3.566 1.022 RESID 98 (R): CA 55.090 55.090 55.281 -0.191 RESID 98 (R): CB 31.336 31.336 31.267 0.069 RESID 98 (R): H 8.898 8.898 8.571 0.327 RESID 99 (L): N 127.834 127.834 125.264 2.570 RESID 99 (L): HA 3.596 3.596 4.197 -0.601 RESID 99 (L): CA 54.578 54.578 54.146 0.432 RESID 99 (L): CB 40.174 40.174 41.897 -1.723 RESID 99 (L): H 8.362 8.362 7.644 0.718 RESID 100 (D): N 127.038 127.038 128.707 -1.669 RESID 100 (D): HA 4.712 4.712 4.861 -0.149 RESID 100 (D): CA 53.014 53.014 54.138 -1.124 RESID 100 (D): CB 41.398 41.398 42.784 -1.386 RESID 100 (D): H 7.998 7.998 8.426 -0.428 RESID 101 (M): N 122.551 122.551 120.928 1.623 RESID 101 (M): HA 4.533 4.533 4.608 -0.075 RESID 101 (M): CA 53.583 53.583 54.862 -1.279 RESID 101 (M): CB 33.400 33.400 33.581 -0.181 RESID 101 (M): H 8.761 8.761 8.099 0.662 RESID 102 (S): N 116.261 116.261 116.844 -0.583 RESID 102 (S): HA 4.191 4.191 4.404 -0.213 RESID 102 (S): CA 58.655 58.655 57.639 1.016 RESID 102 (S): CB 64.764 64.764 64.996 -0.232 RESID 102 (S): H 8.212 8.212 7.972 0.240 RESID 103 (D): N 121.700 121.700 123.566 -1.866 RESID 103 (D): HA 3.813 3.813 4.174 -0.361 RESID 103 (D): CA 57.468 57.468 57.175 0.293 RESID 103 (D): CB 38.784 38.784 40.514 -1.730 RESID 103 (D): H 8.791 8.791 8.866 -0.075 RESID 104 (K): N 116.308 116.308 119.533 -3.225 RESID 104 (K): HA 3.781 3.781 4.296 -0.515 RESID 104 (K): CA 59.839 59.839 58.918 0.921 RESID 104 (K): CB 32.172 32.172 31.977 0.195 RESID 104 (K): H 7.886 7.886 7.998 -0.112 RESID 105 (A): N 122.364 122.364 122.824 -0.460 RESID 105 (A): HA 3.960 3.960 4.141 -0.181 RESID 105 (A): CA 55.038 55.038 54.926 0.112 RESID 105 (A): CB 17.941 17.941 17.979 -0.038 RESID 105 (A): H 7.343 7.343 7.616 -0.273 RESID 106 (I): N 119.713 119.713 119.446 0.267 RESID 106 (I): HA 3.478 3.478 3.747 -0.269 RESID 106 (I): CA 66.198 66.198 63.459 2.740 RESID 106 (I): CB 37.523 37.523 36.239 1.284 RESID 106 (I): H 8.124 8.124 8.010 0.114 RESID 107 (F): N 117.557 117.557 118.600 -1.043 RESID 107 (F): HA 4.446 4.446 4.619 -0.173 RESID 107 (F): CA 56.927 56.927 59.930 -3.003 RESID 107 (F): CB 37.264 37.264 37.909 -0.645 RESID 107 (F): H 8.448 8.448 8.038 0.410 RESID 108 (R): N 117.407 117.407 118.543 -1.136 RESID 108 (R): HA 4.083 4.083 4.247 -0.164 RESID 108 (R): CA 58.629 58.629 58.129 0.500 RESID 108 (R): CB 30.460 30.460 29.936 0.524 RESID 108 (R): H 7.568 7.568 8.430 -0.862 RESID 109 (R): N 117.561 117.561 118.370 -0.809 RESID 109 (R): HA 3.998 3.998 4.127 -0.129 RESID 109 (R): CA 57.555 57.555 58.278 -0.723 RESID 109 (R): CB 31.587 31.587 31.528 0.059 RESID 109 (R): H 7.281 7.281 7.846 -0.565 RESID 110 (Y): N 116.115 116.115 117.485 -1.370 RESID 110 (Y): HA 5.328 5.328 5.105 0.223 RESID 110 (Y): CA 54.502 54.502 55.024 -0.522 RESID 110 (Y): CB 38.489 38.489 39.529 -1.040 RESID 110 (Y): H 8.877 8.877 8.344 0.533 RESID 111 (P): HA 4.479 4.479 4.690 -0.211 RESID 111 (P): CA 64.793 64.793 64.275 0.518 RESID 111 (P): CB 31.671 31.671 32.206 -0.535 RESID 112 (H): N 116.277 116.277 116.881 -0.604 RESID 112 (H): HA 4.432 4.432 4.539 -0.107 RESID 112 (H): CA 58.474 58.474 57.474 1.000 RESID 112 (H): CB 28.821 28.821 28.085 0.736 RESID 112 (H): H 8.300 8.300 8.530 -0.230 RESID 113 (L): N 120.770 120.770 119.884 0.886 RESID 113 (L): HA 4.101 4.101 4.172 -0.071 RESID 113 (L): CA 54.203 54.203 55.342 -1.139 RESID 113 (L): CB 41.877 41.877 40.658 1.219 RESID 113 (L): H 7.518 7.518 7.165 0.353 N HA C CA CB H RESID 60 (L): -0.512 -0.122 ----- -0.265 -0.780 -0.027 RESID 61 (A): -3.063 -0.084 ----- 0.471 0.080 0.201 RESID 62 (A): 0.484 -0.287 ----- 0.658 -0.848 -0.490 RESID 63 (L): -1.888 -0.124 ----- -0.926 -1.092 -0.209 RESID 64 (H): 3.225 -0.345 ----- 0.900 -0.140 -0.122 RESID 65 (A): ----- 0.037 ----- 0.260 -0.009 ----- RESID 66 (D): 0.046 -0.046 ----- -0.751 -0.054 0.074 RESID 67 (G): -4.373 ----- ----- 0.236 ----- 0.072 RESID 68 (P): ----- -0.125 ----- -0.791 -0.082 ----- RESID 69 (H): 1.553 -0.031 ----- 0.337 0.144 0.382 RESID 70 (A): -1.278 -0.527 ----- 0.076 -0.101 -0.590 RESID 71 (G): -4.374 ----- ----- 0.343 ----- 0.131 RESID 72 (L): -1.888 0.110 ----- -0.518 -0.197 0.165 RESID 73 (P): ----- 0.213 ----- -1.307 -0.712 ----- RESID 74 (V): 0.839 -0.347 ----- 1.445 -0.762 -0.661 RESID 75 (T): -0.839 0.436 ----- 0.617 2.280 0.670 RESID 76 (R): ----- 0.232 ----- ----- ----- ----- RESID 77 (S): 0.115 0.049 ----- -1.057 -0.439 -0.068 RESID 78 (D): -1.926 0.095 ----- 0.708 2.949 -0.624 RESID 79 (A): -2.065 -0.052 ----- -0.196 1.613 -0.418 RESID 80 (R): -2.732 -0.213 ----- 2.126 0.091 0.158 RESID 81 (V): -0.822 -0.205 ----- 0.231 0.109 -0.714 RESID 82 (L): -3.700 0.221 ----- -0.462 -0.421 -0.771 RESID 83 (I): 1.696 0.098 ----- 0.025 0.589 0.507 RESID 84 (F): 3.049 0.043 ----- 0.234 -0.092 0.127 RESID 85 (N): -0.402 0.146 ----- -1.145 -0.410 0.332 RESID 86 (D): -1.181 0.080 ----- -0.471 1.297 -0.221 RESID 87 (W): -0.216 -0.131 ----- 0.037 -1.495 -0.510 RESID 88 (E): -0.652 -0.073 ----- -0.132 0.733 0.161 RESID 89 (E): -3.344 0.110 ----- -0.742 0.512 -0.394 RESID 90 (R): 2.295 -0.083 ----- 0.772 2.002 -0.246 RESID 91 (K): -1.981 -0.426 ----- -0.788 -1.245 0.320 RESID 92 (R): -1.054 -0.025 ----- 0.437 -0.378 -1.071 RESID 93 (S): -2.565 0.216 ----- -0.589 -0.094 -0.392 RESID 94 (E): 0.349 -0.486 ----- 0.458 -0.306 -0.184 RESID 95 (P): ----- -0.139 ----- 0.341 -0.662 ----- RESID 96 (W): 0.094 -0.019 ----- 1.065 -0.083 -0.116 RESID 97 (L): 1.481 -0.186 ----- 1.232 0.754 0.202 RESID 98 (R): 1.388 1.022 ----- -0.191 0.069 0.327 RESID 99 (L): 2.570 -0.601 ----- 0.432 -1.723 0.718 RESID 100 (D): -1.669 -0.149 ----- -1.124 -1.386 -0.428 RESID 101 (M): 1.623 -0.075 ----- -1.279 -0.181 0.662 RESID 102 (S): -0.583 -0.213 ----- 1.016 -0.232 0.240 RESID 103 (D): -1.866 -0.361 ----- 0.293 -1.730 -0.075 RESID 104 (K): -3.225 -0.515 ----- 0.921 0.195 -0.112 RESID 105 (A): -0.460 -0.181 ----- 0.112 -0.038 -0.273 RESID 106 (I): 0.267 -0.269 ----- 2.740 1.284 0.114 RESID 107 (F): -1.043 -0.173 ----- -3.003 -0.645 0.410 RESID 108 (R): -1.136 -0.164 ----- 0.500 0.524 -0.862 RESID 109 (R): -0.809 -0.129 ----- -0.723 0.059 -0.565 RESID 110 (Y): -1.370 0.223 ----- -0.522 -1.040 0.533 RESID 111 (P): ----- -0.211 ----- 0.518 -0.535 ----- RESID 112 (H): -0.604 -0.107 ----- 1.000 0.736 -0.230 RESID 113 (L): 0.886 -0.071 ----- -1.139 1.219 0.353 DATA CS_STAT_INFO N RMS: 1.933 ppm Count: 49 Average Difference: 0.611 +/- 1.853 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 57 Average Difference: 0.035 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.933 ppm Count: 54 Average Difference: -0.042 +/- 0.940 ppm DATA CS_STAT_INFO CB RMS: 0.946 ppm Count: 52 Average Difference: 0.005 +/- 0.956 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 49 Average Difference: 0.074 +/- 0.427 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 59 (A): N 123.352 123.352 125.356 -2.004 RESID 59 (A): HA 4.284 4.284 4.549 -0.265 RESID 59 (A): CA 52.296 52.296 52.073 0.223 RESID 59 (A): CB 19.633 19.633 20.765 -1.131 RESID 59 (A): H 7.997 7.997 8.365 -0.368 RESID 60 (L): N 120.985 120.985 121.276 -0.291 RESID 60 (L): HA 4.453 4.453 4.449 0.004 RESID 60 (L): CA 54.287 54.287 54.438 -0.151 RESID 60 (L): CB 43.255 43.255 43.357 -0.102 RESID 60 (L): H 8.169 8.169 8.262 -0.093 RESID 61 (A): N 125.303 125.303 125.793 -0.490 RESID 61 (A): HA 4.497 4.497 4.497 -0.000 RESID 61 (A): CA 51.227 51.227 50.908 0.319 RESID 61 (A): CB 20.176 20.176 20.194 -0.018 RESID 61 (A): H 8.445 8.445 8.205 0.240 RESID 62 (A): N 127.804 127.804 126.670 1.134 RESID 62 (A): HA 4.316 4.316 4.642 -0.326 RESID 62 (A): CA 52.009 52.009 51.277 0.732 RESID 62 (A): CB 18.985 18.985 19.811 -0.827 RESID 62 (A): H 8.583 8.583 9.058 -0.475 RESID 63 (L): N 120.096 120.096 122.114 -2.018 RESID 63 (L): HA 4.884 4.884 4.985 -0.101 RESID 63 (L): CA 51.892 51.892 52.799 -0.907 RESID 63 (L): CB 44.132 44.132 45.192 -1.060 RESID 63 (L): H 8.077 8.077 8.318 -0.241 RESID 64 (H): N 122.245 122.245 119.006 3.239 RESID 64 (H): HA 4.240 4.240 4.584 -0.344 RESID 64 (H): CA 58.026 58.026 57.100 0.926 RESID 64 (H): CB 31.338 31.338 31.394 -0.056 RESID 64 (H): H 8.629 8.629 8.701 -0.072 RESID 65 (A): HA 4.350 4.350 4.294 0.056 RESID 65 (A): CA 53.349 53.349 53.191 0.157 RESID 65 (A): CB 19.718 19.718 19.683 0.035 RESID 66 (D): N 115.211 115.211 114.990 0.221 RESID 66 (D): HA 4.689 4.689 4.732 -0.043 RESID 66 (D): CA 52.522 52.522 53.257 -0.735 RESID 66 (D): CB 42.751 42.751 42.806 -0.055 RESID 66 (D): H 7.869 7.869 7.794 0.075 RESID 67 (G): N 105.349 105.349 109.718 -4.369 RESID 67 (G): CA 45.266 45.266 45.032 0.233 RESID 67 (G): H 8.441 8.441 8.371 0.070 RESID 68 (P): HA 4.119 4.119 4.252 -0.133 RESID 68 (P): CA 64.204 64.204 65.002 -0.798 RESID 68 (P): CB 31.521 31.521 31.620 -0.099 RESID 69 (H): N 116.893 116.893 115.415 1.478 RESID 69 (H): HA 4.685 4.685 4.731 -0.046 RESID 69 (H): CA 52.986 52.986 52.617 0.369 RESID 69 (H): CB 29.477 29.477 29.299 0.178 RESID 69 (H): H 8.503 8.503 8.159 0.344 RESID 70 (A): N 120.705 120.705 121.998 -1.293 RESID 70 (A): HA 3.567 3.567 4.105 -0.538 RESID 70 (A): CA 53.779 53.779 53.695 0.084 RESID 70 (A): CB 18.200 18.200 18.290 -0.090 RESID 70 (A): H 6.892 6.892 7.492 -0.600 RESID 71 (G): N 109.407 109.407 112.560 -3.153 RESID 71 (G): CA 45.346 45.346 44.998 0.348 RESID 71 (G): H 9.144 9.144 8.988 0.156 RESID 72 (L): N 119.969 119.969 122.789 -2.820 RESID 72 (L): HA 4.860 4.860 4.685 0.175 RESID 72 (L): CA 52.076 52.076 52.119 -0.043 RESID 72 (L): CB 41.464 41.464 41.561 -0.097 RESID 72 (L): H 8.255 8.255 8.217 0.038 RESID 73 (P): HA 4.838 4.838 4.645 0.193 RESID 73 (P): CA 61.510 61.510 62.766 -1.256 RESID 73 (P): CB 31.407 31.407 32.194 -0.787 RESID 74 (V): N 121.438 121.438 120.421 1.017 RESID 74 (V): HA 3.489 3.489 3.909 -0.420 RESID 74 (V): CA 65.653 65.653 64.100 1.553 RESID 74 (V): CB 31.323 31.323 32.149 -0.826 RESID 74 (V): H 7.729 7.729 8.314 -0.585 RESID 75 (T): N 108.826 108.826 109.942 -1.116 RESID 75 (T): HA 5.015 5.015 4.572 0.443 RESID 75 (T): CA 59.822 59.822 59.241 0.581 RESID 75 (T): CB 74.087 74.087 71.799 2.288 RESID 75 (T): H 8.763 8.763 8.093 0.670 RESID 76 (R): HA 3.930 3.930 3.685 0.245 RESID 77 (S): N 114.493 114.493 114.411 0.082 RESID 77 (S): HA 4.133 4.133 4.026 0.107 RESID 77 (S): CA 60.600 60.600 61.762 -1.162 RESID 77 (S): CB 62.378 62.378 62.835 -0.457 RESID 77 (S): H 8.231 8.231 8.343 -0.112 RESID 78 (D): N 120.698 120.698 122.411 -1.713 RESID 78 (D): HA 4.408 4.408 4.301 0.107 RESID 78 (D): CA 58.079 58.079 57.358 0.721 RESID 78 (D): CB 43.334 43.334 40.369 2.965 RESID 78 (D): H 7.388 7.388 7.983 -0.595 RESID 79 (A): N 120.570 120.570 122.717 -2.147 RESID 79 (A): HA 3.724 3.724 3.807 -0.083 RESID 79 (A): CA 54.901 54.901 55.051 -0.150 RESID 79 (A): CB 19.746 19.746 18.129 1.617 RESID 79 (A): H 7.873 7.873 8.287 -0.414 RESID 80 (R): N 116.347 116.347 119.127 -2.780 RESID 80 (R): HA 3.808 3.808 3.892 -0.084 RESID 80 (R): CA 61.567 61.567 59.419 2.148 RESID 80 (R): CB 30.431 30.431 30.221 0.210 RESID 80 (R): H 8.117 8.117 8.077 0.040 RESID 81 (V): N 119.158 119.158 119.989 -0.831 RESID 81 (V): HA 3.668 3.668 3.852 -0.184 RESID 81 (V): CA 66.913 66.913 66.710 0.202 RESID 81 (V): CB 31.772 31.772 31.733 0.039 RESID 81 (V): H 7.373 7.373 8.067 -0.694 RESID 82 (L): N 118.515 118.515 121.798 -3.283 RESID 82 (L): HA 4.112 4.112 3.847 0.265 RESID 82 (L): CA 58.255 58.255 58.684 -0.429 RESID 82 (L): CB 41.504 41.504 41.884 -0.380 RESID 82 (L): H 7.589 7.589 8.352 -0.763 RESID 83 (I): N 121.181 121.181 119.332 1.849 RESID 83 (I): HA 3.774 3.774 3.649 0.125 RESID 83 (I): CA 65.831 65.831 65.802 0.029 RESID 83 (I): CB 38.588 38.588 37.980 0.608 RESID 83 (I): H 8.755 8.755 8.180 0.575 RESID 84 (F): N 123.192 123.192 120.770 2.422 RESID 84 (F): HA 4.162 4.162 4.142 0.020 RESID 84 (F): CA 62.656 62.656 62.524 0.132 RESID 84 (F): CB 39.064 39.064 39.201 -0.137 RESID 84 (F): H 8.683 8.683 8.744 -0.061 RESID 85 (N): N 118.056 118.056 117.912 0.144 RESID 85 (N): HA 4.465 4.465 4.379 0.086 RESID 85 (N): CA 56.147 56.147 55.990 0.157 RESID 85 (N): CB 37.903 37.903 37.758 0.145 RESID 85 (N): H 8.892 8.892 8.681 0.211 RESID 86 (D): N 120.374 120.374 121.578 -1.204 RESID 86 (D): HA 4.452 4.452 4.393 0.059 RESID 86 (D): CA 57.297 57.297 57.720 -0.423 RESID 86 (D): CB 42.267 42.267 41.049 1.218 RESID 86 (D): H 8.146 8.146 8.312 -0.166 RESID 87 (W): N 121.401 121.401 121.704 -0.303 RESID 87 (W): HA 3.957 3.957 4.128 -0.171 RESID 87 (W): CA 61.787 61.787 61.747 0.040 RESID 87 (W): CB 27.946 27.946 29.556 -1.610 RESID 87 (W): H 8.121 8.121 8.549 -0.428 RESID 88 (E): N 117.779 117.779 117.634 0.145 RESID 88 (E): HA 2.946 2.946 3.159 -0.213 RESID 88 (E): CA 59.670 59.670 59.680 -0.010 RESID 88 (E): CB 29.540 29.540 28.952 0.588 RESID 88 (E): H 8.613 8.613 8.427 0.186 RESID 89 (E): N 116.209 116.209 120.488 -4.279 RESID 89 (E): HA 4.001 4.001 3.960 0.041 RESID 89 (E): CA 58.490 58.490 59.034 -0.544 RESID 89 (E): CB 29.888 29.888 29.336 0.552 RESID 89 (E): H 7.456 7.456 7.961 -0.505 RESID 90 (R): N 119.957 119.957 118.709 1.248 RESID 90 (R): HA 3.953 3.953 3.965 -0.012 RESID 90 (R): CA 58.577 58.577 58.139 0.438 RESID 90 (R): CB 31.731 31.731 29.720 2.011 RESID 90 (R): H 8.134 8.134 8.249 -0.115 RESID 91 (K): N 118.871 118.871 119.940 -1.069 RESID 91 (K): HA 3.672 3.672 4.099 -0.427 RESID 91 (K): CA 57.710 57.710 58.145 -0.435 RESID 91 (K): CB 30.505 30.505 31.597 -1.092 RESID 91 (K): H 8.325 8.325 8.172 0.153 RESID 92 (R): N 117.453 117.453 118.831 -1.378 RESID 92 (R): HA 3.875 3.875 3.933 -0.058 RESID 92 (R): CA 58.881 58.881 58.466 0.415 RESID 92 (R): CB 29.785 29.785 30.095 -0.310 RESID 92 (R): H 7.069 7.069 7.682 -0.613 RESID 93 (S): N 110.842 110.842 113.686 -2.844 RESID 93 (S): HA 4.513 4.513 4.216 0.297 RESID 93 (S): CA 58.762 58.762 60.399 -1.637 RESID 93 (S): CB 64.164 64.164 63.926 0.238 RESID 93 (S): H 7.427 7.427 7.693 -0.266 RESID 94 (E): N 121.732 121.732 118.929 2.803 RESID 94 (E): HA 3.677 3.677 3.996 -0.319 RESID 94 (E): CA 52.886 52.886 52.741 0.145 RESID 94 (E): CB 30.054 30.054 30.198 -0.144 RESID 94 (E): H 7.629 7.629 7.748 -0.119 RESID 95 (P): HA 4.308 4.308 4.409 -0.101 RESID 95 (P): CA 64.631 64.631 63.681 0.950 RESID 95 (P): CB 31.484 31.484 32.076 -0.592 RESID 96 (W): N 115.321 115.321 115.513 -0.192 RESID 96 (W): HA 4.655 4.655 4.704 -0.049 RESID 96 (W): CA 56.766 56.766 55.131 1.635 RESID 96 (W): CB 28.016 28.016 28.264 -0.248 RESID 96 (W): H 6.840 6.840 6.881 -0.041 RESID 97 (L): N 125.159 125.159 122.876 2.283 RESID 97 (L): HA 4.177 4.177 4.340 -0.163 RESID 97 (L): CA 56.099 56.099 55.257 0.842 RESID 97 (L): CB 43.228 43.228 42.568 0.660 RESID 97 (L): H 7.287 7.287 7.172 0.115 RESID 98 (R): N 128.515 128.515 123.892 4.623 RESID 98 (R): HA 4.588 4.588 4.704 -0.116 RESID 98 (R): CA 55.090 55.090 55.052 0.038 RESID 98 (R): CB 31.336 31.336 32.761 -1.425 RESID 98 (R): H 8.898 8.898 8.481 0.417 RESID 99 (L): N 127.834 127.834 124.371 3.463 RESID 99 (L): HA 3.596 3.596 4.465 -0.869 RESID 99 (L): CA 54.578 54.578 53.567 1.011 RESID 99 (L): CB 40.174 40.174 44.214 -4.040 RESID 99 (L): H 8.362 8.362 8.933 -0.571 RESID 100 (D): N 127.038 127.038 128.499 -1.461 RESID 100 (D): HA 4.712 4.712 4.894 -0.182 RESID 100 (D): CA 53.014 53.014 54.089 -1.075 RESID 100 (D): CB 41.398 41.398 41.944 -0.547 RESID 100 (D): H 7.998 7.998 8.698 -0.701 RESID 101 (M): N 122.551 122.551 118.387 4.164 RESID 101 (M): HA 4.533 4.533 4.586 -0.053 RESID 101 (M): CA 53.583 53.583 54.436 -0.853 RESID 101 (M): CB 33.400 33.400 33.746 -0.346 RESID 101 (M): H 8.761 8.761 7.765 0.996 RESID 102 (S): N 116.261 116.261 116.017 0.244 RESID 102 (S): HA 4.191 4.191 4.316 -0.125 RESID 102 (S): CA 58.655 58.655 57.861 0.794 RESID 102 (S): CB 64.764 64.764 64.493 0.271 RESID 102 (S): H 8.212 8.212 7.687 0.525 RESID 103 (D): N 121.700 121.700 121.230 0.470 RESID 103 (D): HA 3.813 3.813 4.092 -0.279 RESID 103 (D): CA 57.468 57.468 57.344 0.124 RESID 103 (D): CB 38.784 38.784 39.996 -1.212 RESID 103 (D): H 8.791 8.791 8.949 -0.158 RESID 104 (K): N 116.308 116.308 119.847 -3.539 RESID 104 (K): HA 3.781 3.781 4.265 -0.484 RESID 104 (K): CA 59.839 59.839 58.705 1.135 RESID 104 (K): CB 32.172 32.172 31.881 0.291 RESID 104 (K): H 7.886 7.886 8.244 -0.358 RESID 105 (A): N 122.364 122.364 123.649 -1.285 RESID 105 (A): HA 3.960 3.960 4.273 -0.313 RESID 105 (A): CA 55.038 55.038 54.980 0.058 RESID 105 (A): CB 17.941 17.941 18.404 -0.463 RESID 105 (A): H 7.343 7.343 7.793 -0.450 RESID 106 (I): N 119.713 119.713 119.214 0.499 RESID 106 (I): HA 3.478 3.478 3.608 -0.130 RESID 106 (I): CA 66.198 66.198 65.705 0.493 RESID 106 (I): CB 37.523 37.523 37.717 -0.194 RESID 106 (I): H 8.124 8.124 8.286 -0.162 RESID 107 (F): N 117.557 117.557 118.944 -1.387 RESID 107 (F): HA 4.446 4.446 4.608 -0.162 RESID 107 (F): CA 56.927 56.927 59.695 -2.768 RESID 107 (F): CB 37.264 37.264 38.061 -0.797 RESID 107 (F): H 8.448 8.448 8.080 0.368 RESID 108 (R): N 117.407 117.407 119.008 -1.601 RESID 108 (R): HA 4.083 4.083 4.153 -0.070 RESID 108 (R): CA 58.629 58.629 59.043 -0.414 RESID 108 (R): CB 30.460 30.460 30.266 0.194 RESID 108 (R): H 7.568 7.568 8.466 -0.898 RESID 109 (R): N 117.561 117.561 118.528 -0.967 RESID 109 (R): HA 3.998 3.998 4.114 -0.116 RESID 109 (R): CA 57.555 57.555 58.356 -0.801 RESID 109 (R): CB 31.587 31.587 31.453 0.134 RESID 109 (R): H 7.281 7.281 7.855 -0.574 RESID 110 (Y): N 116.115 116.115 117.357 -1.242 RESID 110 (Y): HA 5.328 5.328 5.105 0.223 RESID 110 (Y): CA 54.502 54.502 55.034 -0.532 RESID 110 (Y): CB 38.489 38.489 39.502 -1.012 RESID 110 (Y): H 8.877 8.877 8.302 0.575 RESID 111 (P): HA 4.479 4.479 4.616 -0.137 RESID 111 (P): CA 64.793 64.793 64.385 0.408 RESID 111 (P): CB 31.671 31.671 32.169 -0.498 RESID 112 (H): N 116.277 116.277 115.058 1.219 RESID 112 (H): HA 4.432 4.432 4.455 -0.023 RESID 112 (H): CA 58.474 58.474 57.201 1.273 RESID 112 (H): CB 28.821 28.821 27.778 1.043 RESID 112 (H): H 8.300 8.300 8.492 -0.192 RESID 113 (L): N 120.770 120.770 119.455 1.315 RESID 113 (L): HA 4.101 4.101 4.107 -0.006 RESID 113 (L): CA 54.203 54.203 55.426 -1.223 RESID 113 (L): CB 41.877 41.877 40.418 1.459 RESID 113 (L): H 7.518 7.518 7.103 0.415 N HA C CA CB H RESID 60 (L): -0.291 0.004 ----- -0.151 -0.102 -0.093 RESID 61 (A): -0.490 -0.000 ----- 0.319 -0.018 0.240 RESID 62 (A): 1.134 -0.326 ----- 0.732 -0.827 -0.475 RESID 63 (L): -2.018 -0.101 ----- -0.907 -1.060 -0.241 RESID 64 (H): 3.239 -0.344 ----- 0.926 -0.056 -0.072 RESID 65 (A): ----- 0.056 ----- 0.157 0.035 ----- RESID 66 (D): 0.221 -0.043 ----- -0.735 -0.055 0.075 RESID 67 (G): -4.369 ----- ----- 0.233 ----- 0.070 RESID 68 (P): ----- -0.133 ----- -0.798 -0.099 ----- RESID 69 (H): 1.478 -0.046 ----- 0.369 0.178 0.344 RESID 70 (A): -1.293 -0.538 ----- 0.084 -0.090 -0.600 RESID 71 (G): -3.153 ----- ----- 0.348 ----- 0.156 RESID 72 (L): -2.820 0.175 ----- -0.043 -0.097 0.038 RESID 73 (P): ----- 0.193 ----- -1.256 -0.787 ----- RESID 74 (V): 1.017 -0.420 ----- 1.553 -0.826 -0.585 RESID 75 (T): -1.116 0.443 ----- 0.581 2.288 0.670 RESID 76 (R): ----- 0.245 ----- ----- ----- ----- RESID 77 (S): 0.082 0.107 ----- -1.162 -0.457 -0.112 RESID 78 (D): -1.713 0.107 ----- 0.721 2.965 -0.595 RESID 79 (A): -2.147 -0.083 ----- -0.150 1.617 -0.414 RESID 80 (R): -2.780 -0.084 ----- 2.148 0.210 0.040 RESID 81 (V): -0.831 -0.184 ----- 0.202 0.039 -0.694 RESID 82 (L): -3.283 0.265 ----- -0.429 -0.380 -0.763 RESID 83 (I): 1.849 0.125 ----- 0.029 0.608 0.575 RESID 84 (F): 2.422 0.020 ----- 0.132 -0.137 -0.061 RESID 85 (N): 0.144 0.086 ----- 0.157 0.145 0.211 RESID 86 (D): -1.204 0.059 ----- -0.423 1.218 -0.166 RESID 87 (W): -0.303 -0.171 ----- 0.040 -1.610 -0.428 RESID 88 (E): 0.145 -0.213 ----- -0.010 0.588 0.186 RESID 89 (E): -4.279 0.041 ----- -0.544 0.552 -0.505 RESID 90 (R): 1.248 -0.012 ----- 0.438 2.011 -0.115 RESID 91 (K): -1.069 -0.427 ----- -0.435 -1.092 0.153 RESID 92 (R): -1.378 -0.058 ----- 0.415 -0.310 -0.613 RESID 93 (S): -2.844 0.297 ----- -1.637 0.238 -0.266 RESID 94 (E): 2.803 -0.319 ----- 0.145 -0.144 -0.119 RESID 95 (P): ----- -0.101 ----- 0.950 -0.592 ----- RESID 96 (W): -0.192 -0.049 ----- 1.635 -0.248 -0.041 RESID 97 (L): 2.283 -0.163 ----- 0.842 0.660 0.115 RESID 98 (R): 4.623 -0.116 ----- 0.038 -1.425 0.417 RESID 99 (L): 3.463 -0.869 ----- 1.011 -4.040 -0.571 RESID 100 (D): -1.461 -0.182 ----- -1.075 -0.547 -0.701 RESID 101 (M): 4.164 -0.053 ----- -0.853 -0.346 0.996 RESID 102 (S): 0.244 -0.125 ----- 0.794 0.271 0.525 RESID 103 (D): 0.470 -0.279 ----- 0.124 -1.212 -0.158 RESID 104 (K): -3.539 -0.484 ----- 1.135 0.291 -0.358 RESID 105 (A): -1.285 -0.313 ----- 0.058 -0.463 -0.450 RESID 106 (I): 0.499 -0.130 ----- 0.493 -0.194 -0.162 RESID 107 (F): -1.387 -0.162 ----- -2.768 -0.797 0.368 RESID 108 (R): -1.601 -0.070 ----- -0.414 0.194 -0.898 RESID 109 (R): -0.967 -0.116 ----- -0.801 0.134 -0.574 RESID 110 (Y): -1.242 0.223 ----- -0.532 -1.012 0.575 RESID 111 (P): ----- -0.137 ----- 0.408 -0.498 ----- RESID 112 (H): 1.219 -0.023 ----- 1.273 1.043 -0.192 RESID 113 (L): 1.315 -0.006 ----- -1.223 1.459 0.415 DATA CS_STAT_INFO N RMS: 2.132 ppm Count: 49 Average Difference: 0.347 +/- 2.126 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 57 Average Difference: 0.051 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.862 ppm Count: 54 Average Difference: -0.044 +/- 0.869 ppm DATA CS_STAT_INFO CB RMS: 1.063 ppm Count: 52 Average Difference: 0.075 +/- 1.070 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 49 Average Difference: 0.106 +/- 0.425 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 59 (A): N 123.352 123.352 122.294 1.058 RESID 59 (A): HA 4.284 4.284 4.504 -0.220 RESID 59 (A): CA 52.296 52.296 51.650 0.646 RESID 59 (A): CB 19.633 19.633 20.329 -0.696 RESID 59 (A): H 7.997 7.997 7.693 0.304 RESID 60 (L): N 120.985 120.985 119.982 1.003 RESID 60 (L): HA 4.453 4.453 4.514 -0.061 RESID 60 (L): CA 54.287 54.287 54.294 -0.007 RESID 60 (L): CB 43.255 43.255 43.040 0.215 RESID 60 (L): H 8.169 8.169 8.007 0.162 RESID 61 (A): N 125.303 125.303 123.516 1.787 RESID 61 (A): HA 4.497 4.497 4.709 -0.212 RESID 61 (A): CA 51.227 51.227 50.741 0.486 RESID 61 (A): CB 20.176 20.176 21.666 -1.490 RESID 61 (A): H 8.445 8.445 8.229 0.216 RESID 62 (A): N 127.804 127.804 125.194 2.610 RESID 62 (A): HA 4.316 4.316 4.741 -0.425 RESID 62 (A): CA 52.009 52.009 50.940 1.069 RESID 62 (A): CB 18.985 18.985 19.985 -1.000 RESID 62 (A): H 8.583 8.583 9.085 -0.502 RESID 63 (L): N 120.096 120.096 121.550 -1.454 RESID 63 (L): HA 4.884 4.884 4.973 -0.089 RESID 63 (L): CA 51.892 51.892 52.836 -0.944 RESID 63 (L): CB 44.132 44.132 45.318 -1.186 RESID 63 (L): H 8.077 8.077 8.309 -0.232 RESID 64 (H): N 122.245 122.245 118.828 3.417 RESID 64 (H): HA 4.240 4.240 4.588 -0.348 RESID 64 (H): CA 58.026 58.026 57.052 0.974 RESID 64 (H): CB 31.338 31.338 31.422 -0.084 RESID 64 (H): H 8.629 8.629 8.714 -0.085 RESID 65 (A): HA 4.350 4.350 4.298 0.052 RESID 65 (A): CA 53.349 53.349 53.154 0.195 RESID 65 (A): CB 19.718 19.718 19.697 0.021 RESID 66 (D): N 115.211 115.211 115.049 0.162 RESID 66 (D): HA 4.689 4.689 4.730 -0.041 RESID 66 (D): CA 52.522 52.522 53.253 -0.731 RESID 66 (D): CB 42.751 42.751 42.783 -0.032 RESID 66 (D): H 7.869 7.869 7.791 0.078 RESID 67 (G): N 105.349 105.349 109.750 -4.401 RESID 67 (G): CA 45.266 45.266 45.056 0.210 RESID 67 (G): H 8.441 8.441 8.377 0.064 RESID 68 (P): HA 4.119 4.119 4.254 -0.135 RESID 68 (P): CA 64.204 64.204 65.001 -0.797 RESID 68 (P): CB 31.521 31.521 31.615 -0.094 RESID 69 (H): N 116.893 116.893 115.357 1.536 RESID 69 (H): HA 4.685 4.685 4.726 -0.041 RESID 69 (H): CA 52.986 52.986 52.623 0.363 RESID 69 (H): CB 29.477 29.477 29.314 0.162 RESID 69 (H): H 8.503 8.503 8.130 0.373 RESID 70 (A): N 120.705 120.705 122.008 -1.303 RESID 70 (A): HA 3.567 3.567 4.102 -0.535 RESID 70 (A): CA 53.779 53.779 53.688 0.091 RESID 70 (A): CB 18.200 18.200 18.289 -0.089 RESID 70 (A): H 6.892 6.892 7.494 -0.602 RESID 71 (G): N 109.407 109.407 113.865 -4.458 RESID 71 (G): CA 45.346 45.346 44.996 0.350 RESID 71 (G): H 9.144 9.144 9.017 0.127 RESID 72 (L): N 119.969 119.969 121.816 -1.847 RESID 72 (L): HA 4.860 4.860 4.741 0.119 RESID 72 (L): CA 52.076 52.076 52.507 -0.431 RESID 72 (L): CB 41.464 41.464 41.698 -0.234 RESID 72 (L): H 8.255 8.255 8.197 0.058 RESID 73 (P): HA 4.838 4.838 4.654 0.184 RESID 73 (P): CA 61.510 61.510 62.742 -1.232 RESID 73 (P): CB 31.407 31.407 32.207 -0.800 RESID 74 (V): N 121.438 121.438 119.546 1.892 RESID 74 (V): HA 3.489 3.489 3.963 -0.474 RESID 74 (V): CA 65.653 65.653 64.210 1.443 RESID 74 (V): CB 31.323 31.323 32.276 -0.953 RESID 74 (V): H 7.729 7.729 8.184 -0.455 RESID 75 (T): N 108.826 108.826 109.624 -0.798 RESID 75 (T): HA 5.015 5.015 4.567 0.448 RESID 75 (T): CA 59.822 59.822 59.002 0.820 RESID 75 (T): CB 74.087 74.087 71.811 2.276 RESID 75 (T): H 8.763 8.763 8.080 0.683 RESID 76 (R): HA 3.930 3.930 3.666 0.264 RESID 77 (S): N 114.493 114.493 113.915 0.578 RESID 77 (S): HA 4.133 4.133 4.055 0.078 RESID 77 (S): CA 60.600 60.600 61.735 -1.135 RESID 77 (S): CB 62.378 62.378 62.764 -0.386 RESID 77 (S): H 8.231 8.231 8.041 0.190 RESID 78 (D): N 120.698 120.698 122.649 -1.951 RESID 78 (D): HA 4.408 4.408 4.278 0.130 RESID 78 (D): CA 58.079 58.079 57.395 0.684 RESID 78 (D): CB 43.334 43.334 40.367 2.967 RESID 78 (D): H 7.388 7.388 7.990 -0.602 RESID 79 (A): N 120.570 120.570 122.630 -2.060 RESID 79 (A): HA 3.724 3.724 3.780 -0.056 RESID 79 (A): CA 54.901 54.901 55.037 -0.136 RESID 79 (A): CB 19.746 19.746 18.145 1.601 RESID 79 (A): H 7.873 7.873 8.192 -0.319 RESID 80 (R): N 116.347 116.347 119.059 -2.712 RESID 80 (R): HA 3.808 3.808 3.902 -0.094 RESID 80 (R): CA 61.567 61.567 59.400 2.167 RESID 80 (R): CB 30.431 30.431 30.204 0.227 RESID 80 (R): H 8.117 8.117 8.095 0.022 RESID 81 (V): N 119.158 119.158 119.963 -0.805 RESID 81 (V): HA 3.668 3.668 3.833 -0.165 RESID 81 (V): CA 66.913 66.913 66.798 0.115 RESID 81 (V): CB 31.772 31.772 31.663 0.109 RESID 81 (V): H 7.373 7.373 8.205 -0.832 RESID 82 (L): N 118.515 118.515 121.851 -3.336 RESID 82 (L): HA 4.112 4.112 3.831 0.281 RESID 82 (L): CA 58.255 58.255 58.697 -0.442 RESID 82 (L): CB 41.504 41.504 41.856 -0.352 RESID 82 (L): H 7.589 7.589 8.291 -0.702 RESID 83 (I): N 121.181 121.181 119.300 1.881 RESID 83 (I): HA 3.774 3.774 3.643 0.131 RESID 83 (I): CA 65.831 65.831 65.784 0.047 RESID 83 (I): CB 38.588 38.588 37.965 0.623 RESID 83 (I): H 8.755 8.755 8.177 0.578 RESID 84 (F): N 123.192 123.192 119.948 3.244 RESID 84 (F): HA 4.162 4.162 4.099 0.063 RESID 84 (F): CA 62.656 62.656 62.356 0.300 RESID 84 (F): CB 39.064 39.064 39.057 0.007 RESID 84 (F): H 8.683 8.683 8.701 -0.018 RESID 85 (N): N 118.056 118.056 117.771 0.285 RESID 85 (N): HA 4.465 4.465 4.295 0.170 RESID 85 (N): CA 56.147 56.147 57.014 -0.867 RESID 85 (N): CB 37.903 37.903 38.454 -0.551 RESID 85 (N): H 8.892 8.892 8.676 0.216 RESID 86 (D): N 120.374 120.374 121.055 -0.681 RESID 86 (D): HA 4.452 4.452 4.362 0.090 RESID 86 (D): CA 57.297 57.297 57.831 -0.534 RESID 86 (D): CB 42.267 42.267 41.000 1.267 RESID 86 (D): H 8.146 8.146 8.267 -0.121 RESID 87 (W): N 121.401 121.401 121.935 -0.534 RESID 87 (W): HA 3.957 3.957 4.132 -0.175 RESID 87 (W): CA 61.787 61.787 61.434 0.353 RESID 87 (W): CB 27.946 27.946 29.557 -1.611 RESID 87 (W): H 8.121 8.121 8.646 -0.525 RESID 88 (E): N 117.779 117.779 118.937 -1.158 RESID 88 (E): HA 2.946 2.946 3.137 -0.191 RESID 88 (E): CA 59.670 59.670 59.504 0.166 RESID 88 (E): CB 29.540 29.540 28.729 0.811 RESID 88 (E): H 8.613 8.613 8.385 0.228 RESID 89 (E): N 116.209 116.209 119.557 -3.348 RESID 89 (E): HA 4.001 4.001 3.881 0.120 RESID 89 (E): CA 58.490 58.490 59.609 -1.119 RESID 89 (E): CB 29.888 29.888 29.527 0.361 RESID 89 (E): H 7.456 7.456 7.932 -0.476 RESID 90 (R): N 119.957 119.957 118.142 1.815 RESID 90 (R): HA 3.953 3.953 3.993 -0.040 RESID 90 (R): CA 58.577 58.577 57.761 0.816 RESID 90 (R): CB 31.731 31.731 29.748 1.983 RESID 90 (R): H 8.134 8.134 8.200 -0.066 RESID 91 (K): N 118.871 118.871 120.743 -1.872 RESID 91 (K): HA 3.672 3.672 4.006 -0.334 RESID 91 (K): CA 57.710 57.710 58.624 -0.914 RESID 91 (K): CB 30.505 30.505 31.700 -1.195 RESID 91 (K): H 8.325 8.325 8.059 0.266 RESID 92 (R): N 117.453 117.453 118.163 -0.710 RESID 92 (R): HA 3.875 3.875 3.993 -0.118 RESID 92 (R): CA 58.881 58.881 58.179 0.702 RESID 92 (R): CB 29.785 29.785 29.749 0.036 RESID 92 (R): H 7.069 7.069 7.996 -0.927 RESID 93 (S): N 110.842 110.842 114.061 -3.219 RESID 93 (S): HA 4.513 4.513 4.263 0.250 RESID 93 (S): CA 58.762 58.762 60.422 -1.661 RESID 93 (S): CB 64.164 64.164 63.978 0.186 RESID 93 (S): H 7.427 7.427 7.696 -0.269 RESID 94 (E): N 121.732 121.732 118.912 2.820 RESID 94 (E): HA 3.677 3.677 4.059 -0.382 RESID 94 (E): CA 52.886 52.886 52.816 0.070 RESID 94 (E): CB 30.054 30.054 30.305 -0.251 RESID 94 (E): H 7.629 7.629 7.673 -0.044 RESID 95 (P): HA 4.308 4.308 4.354 -0.046 RESID 95 (P): CA 64.631 64.631 64.245 0.386 RESID 95 (P): CB 31.484 31.484 31.810 -0.326 RESID 96 (W): N 115.321 115.321 116.227 -0.906 RESID 96 (W): HA 4.655 4.655 4.736 -0.081 RESID 96 (W): CA 56.766 56.766 54.546 2.220 RESID 96 (W): CB 28.016 28.016 28.780 -0.764 RESID 96 (W): H 6.840 6.840 6.955 -0.115 RESID 97 (L): N 125.159 125.159 124.166 0.993 RESID 97 (L): HA 4.177 4.177 4.447 -0.270 RESID 97 (L): CA 56.099 56.099 54.785 1.314 RESID 97 (L): CB 43.228 43.228 42.221 1.007 RESID 97 (L): H 7.287 7.287 7.332 -0.045 RESID 98 (R): N 128.515 128.515 128.164 0.351 RESID 98 (R): HA 4.588 4.588 4.665 -0.077 RESID 98 (R): CA 55.090 55.090 55.756 -0.666 RESID 98 (R): CB 31.336 31.336 31.449 -0.113 RESID 98 (R): H 8.898 8.898 8.679 0.219 RESID 99 (L): N 127.834 127.834 125.535 2.299 RESID 99 (L): HA 3.596 3.596 4.303 -0.707 RESID 99 (L): CA 54.578 54.578 54.246 0.332 RESID 99 (L): CB 40.174 40.174 43.108 -2.934 RESID 99 (L): H 8.362 8.362 8.391 -0.029 RESID 100 (D): N 127.038 127.038 127.263 -0.225 RESID 100 (D): HA 4.712 4.712 4.929 -0.217 RESID 100 (D): CA 53.014 53.014 54.178 -1.164 RESID 100 (D): CB 41.398 41.398 42.432 -1.034 RESID 100 (D): H 7.998 7.998 8.558 -0.560 RESID 101 (M): N 122.551 122.551 117.791 4.760 RESID 101 (M): HA 4.533 4.533 4.565 -0.032 RESID 101 (M): CA 53.583 53.583 54.489 -0.906 RESID 101 (M): CB 33.400 33.400 33.779 -0.379 RESID 101 (M): H 8.761 8.761 7.876 0.885 RESID 102 (S): N 116.261 116.261 115.889 0.372 RESID 102 (S): HA 4.191 4.191 4.317 -0.126 RESID 102 (S): CA 58.655 58.655 57.863 0.792 RESID 102 (S): CB 64.764 64.764 65.306 -0.542 RESID 102 (S): H 8.212 8.212 7.657 0.555 RESID 103 (D): N 121.700 121.700 121.291 0.409 RESID 103 (D): HA 3.813 3.813 3.961 -0.148 RESID 103 (D): CA 57.468 57.468 57.620 -0.152 RESID 103 (D): CB 38.784 38.784 40.258 -1.474 RESID 103 (D): H 8.791 8.791 8.953 -0.162 RESID 104 (K): N 116.308 116.308 120.870 -4.562 RESID 104 (K): HA 3.781 3.781 4.156 -0.375 RESID 104 (K): CA 59.839 59.839 58.949 0.890 RESID 104 (K): CB 32.172 32.172 31.966 0.206 RESID 104 (K): H 7.886 7.886 7.926 -0.040 RESID 105 (A): N 122.364 122.364 122.094 0.270 RESID 105 (A): HA 3.960 3.960 3.897 0.063 RESID 105 (A): CA 55.038 55.038 54.830 0.208 RESID 105 (A): CB 17.941 17.941 17.982 -0.041 RESID 105 (A): H 7.343 7.343 7.598 -0.255 RESID 106 (I): N 119.713 119.713 119.107 0.606 RESID 106 (I): HA 3.478 3.478 3.582 -0.104 RESID 106 (I): CA 66.198 66.198 65.697 0.501 RESID 106 (I): CB 37.523 37.523 37.734 -0.212 RESID 106 (I): H 8.124 8.124 8.237 -0.113 RESID 107 (F): N 117.557 117.557 118.784 -1.227 RESID 107 (F): HA 4.446 4.446 4.570 -0.124 RESID 107 (F): CA 56.927 56.927 59.671 -2.744 RESID 107 (F): CB 37.264 37.264 38.105 -0.841 RESID 107 (F): H 8.448 8.448 8.106 0.342 RESID 108 (R): N 117.407 117.407 118.582 -1.175 RESID 108 (R): HA 4.083 4.083 4.255 -0.172 RESID 108 (R): CA 58.629 58.629 58.127 0.502 RESID 108 (R): CB 30.460 30.460 29.975 0.485 RESID 108 (R): H 7.568 7.568 8.419 -0.851 RESID 109 (R): N 117.561 117.561 118.356 -0.795 RESID 109 (R): HA 3.998 3.998 4.101 -0.103 RESID 109 (R): CA 57.555 57.555 58.229 -0.674 RESID 109 (R): CB 31.587 31.587 31.422 0.165 RESID 109 (R): H 7.281 7.281 7.935 -0.654 RESID 110 (Y): N 116.115 116.115 117.626 -1.511 RESID 110 (Y): HA 5.328 5.328 5.101 0.227 RESID 110 (Y): CA 54.502 54.502 55.003 -0.501 RESID 110 (Y): CB 38.489 38.489 39.186 -0.697 RESID 110 (Y): H 8.877 8.877 8.287 0.590 RESID 111 (P): HA 4.479 4.479 4.611 -0.132 RESID 111 (P): CA 64.793 64.793 64.456 0.337 RESID 111 (P): CB 31.671 31.671 32.117 -0.446 RESID 112 (H): N 116.277 116.277 116.934 -0.657 RESID 112 (H): HA 4.432 4.432 4.483 -0.051 RESID 112 (H): CA 58.474 58.474 57.663 0.811 RESID 112 (H): CB 28.821 28.821 28.044 0.777 RESID 112 (H): H 8.300 8.300 8.470 -0.170 RESID 113 (L): N 120.770 120.770 119.655 1.115 RESID 113 (L): HA 4.101 4.101 4.078 0.023 RESID 113 (L): CA 54.203 54.203 55.574 -1.371 RESID 113 (L): CB 41.877 41.877 40.383 1.494 RESID 113 (L): H 7.518 7.518 7.145 0.373 N HA C CA CB H RESID 60 (L): 1.003 -0.061 ----- -0.007 0.215 0.162 RESID 61 (A): 1.787 -0.212 ----- 0.486 -1.490 0.216 RESID 62 (A): 2.610 -0.425 ----- 1.069 -1.000 -0.502 RESID 63 (L): -1.454 -0.089 ----- -0.944 -1.186 -0.232 RESID 64 (H): 3.417 -0.348 ----- 0.974 -0.084 -0.085 RESID 65 (A): ----- 0.052 ----- 0.195 0.021 ----- RESID 66 (D): 0.162 -0.041 ----- -0.731 -0.032 0.078 RESID 67 (G): -4.401 ----- ----- 0.210 ----- 0.064 RESID 68 (P): ----- -0.135 ----- -0.797 -0.094 ----- RESID 69 (H): 1.536 -0.041 ----- 0.363 0.162 0.373 RESID 70 (A): -1.303 -0.535 ----- 0.091 -0.089 -0.602 RESID 71 (G): -4.458 ----- ----- 0.350 ----- 0.127 RESID 72 (L): -1.847 0.119 ----- -0.431 -0.234 0.058 RESID 73 (P): ----- 0.184 ----- -1.232 -0.800 ----- RESID 74 (V): 1.892 -0.474 ----- 1.443 -0.953 -0.455 RESID 75 (T): -0.798 0.448 ----- 0.820 2.276 0.683 RESID 76 (R): ----- 0.264 ----- ----- ----- ----- RESID 77 (S): 0.578 0.078 ----- -1.135 -0.386 0.190 RESID 78 (D): -1.951 0.130 ----- 0.684 2.967 -0.602 RESID 79 (A): -2.060 -0.056 ----- -0.136 1.601 -0.319 RESID 80 (R): -2.712 -0.094 ----- 2.167 0.227 0.022 RESID 81 (V): -0.805 -0.165 ----- 0.115 0.109 -0.832 RESID 82 (L): -3.336 0.281 ----- -0.442 -0.352 -0.702 RESID 83 (I): 1.881 0.131 ----- 0.047 0.623 0.578 RESID 84 (F): 3.244 0.063 ----- 0.300 0.007 -0.018 RESID 85 (N): 0.285 0.170 ----- -0.867 -0.551 0.216 RESID 86 (D): -0.681 0.090 ----- -0.534 1.267 -0.121 RESID 87 (W): -0.534 -0.175 ----- 0.353 -1.611 -0.525 RESID 88 (E): -1.158 -0.191 ----- 0.166 0.811 0.228 RESID 89 (E): -3.348 0.120 ----- -1.119 0.361 -0.476 RESID 90 (R): 1.815 -0.040 ----- 0.816 1.983 -0.066 RESID 91 (K): -1.872 -0.334 ----- -0.914 -1.195 0.266 RESID 92 (R): -0.710 -0.118 ----- 0.702 0.036 -0.927 RESID 93 (S): -3.219 0.250 ----- -1.661 0.186 -0.269 RESID 94 (E): 2.820 -0.382 ----- 0.070 -0.251 -0.044 RESID 95 (P): ----- -0.046 ----- 0.386 -0.326 ----- RESID 96 (W): -0.906 -0.081 ----- 2.220 -0.764 -0.115 RESID 97 (L): 0.993 -0.270 ----- 1.314 1.007 -0.045 RESID 98 (R): 0.351 -0.077 ----- -0.666 -0.113 0.219 RESID 99 (L): 2.299 -0.707 ----- 0.332 -2.934 -0.029 RESID 100 (D): -0.225 -0.217 ----- -1.164 -1.034 -0.560 RESID 101 (M): 4.760 -0.032 ----- -0.906 -0.379 0.885 RESID 102 (S): 0.372 -0.126 ----- 0.792 -0.542 0.555 RESID 103 (D): 0.409 -0.148 ----- -0.152 -1.474 -0.162 RESID 104 (K): -4.562 -0.375 ----- 0.890 0.206 -0.040 RESID 105 (A): 0.270 0.063 ----- 0.208 -0.041 -0.255 RESID 106 (I): 0.606 -0.104 ----- 0.501 -0.212 -0.113 RESID 107 (F): -1.227 -0.124 ----- -2.744 -0.841 0.342 RESID 108 (R): -1.175 -0.172 ----- 0.502 0.485 -0.851 RESID 109 (R): -0.795 -0.103 ----- -0.674 0.165 -0.654 RESID 110 (Y): -1.511 0.227 ----- -0.501 -0.697 0.590 RESID 111 (P): ----- -0.132 ----- 0.337 -0.446 ----- RESID 112 (H): -0.657 -0.051 ----- 0.811 0.777 -0.170 RESID 113 (L): 1.115 0.023 ----- -1.371 1.494 0.373 DATA CS_STAT_INFO N RMS: 2.102 ppm Count: 49 Average Difference: 0.254 +/- 2.108 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 57 Average Difference: 0.043 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.923 ppm Count: 54 Average Difference: -0.023 +/- 0.931 ppm DATA CS_STAT_INFO CB RMS: 1.014 ppm Count: 52 Average Difference: 0.073 +/- 1.021 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 49 Average Difference: 0.066 +/- 0.420 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 59 (A): N 123.352 123.352 120.921 2.431 RESID 59 (A): HA 4.284 4.284 4.101 0.183 RESID 59 (A): CA 52.296 52.296 52.456 -0.160 RESID 59 (A): CB 19.633 19.633 19.016 0.617 RESID 59 (A): H 7.997 7.997 8.118 -0.121 RESID 60 (L): N 120.985 120.985 120.658 0.327 RESID 60 (L): HA 4.453 4.453 4.472 -0.019 RESID 60 (L): CA 54.287 54.287 54.766 -0.478 RESID 60 (L): CB 43.255 43.255 43.526 -0.271 RESID 60 (L): H 8.169 8.169 8.175 -0.006 RESID 61 (A): N 125.303 125.303 127.474 -2.171 RESID 61 (A): HA 4.497 4.497 4.554 -0.057 RESID 61 (A): CA 51.227 51.227 50.892 0.335 RESID 61 (A): CB 20.176 20.176 20.295 -0.119 RESID 61 (A): H 8.445 8.445 8.139 0.306 RESID 62 (A): N 127.804 127.804 126.283 1.521 RESID 62 (A): HA 4.316 4.316 4.660 -0.344 RESID 62 (A): CA 52.009 52.009 51.113 0.896 RESID 62 (A): CB 18.985 18.985 19.965 -0.980 RESID 62 (A): H 8.583 8.583 9.082 -0.499 RESID 63 (L): N 120.096 120.096 121.372 -1.276 RESID 63 (L): HA 4.884 4.884 5.012 -0.128 RESID 63 (L): CA 51.892 51.892 52.801 -0.909 RESID 63 (L): CB 44.132 44.132 45.442 -1.310 RESID 63 (L): H 8.077 8.077 8.266 -0.189 RESID 64 (H): N 122.245 122.245 118.832 3.413 RESID 64 (H): HA 4.240 4.240 4.602 -0.362 RESID 64 (H): CA 58.026 58.026 57.014 1.012 RESID 64 (H): CB 31.338 31.338 31.439 -0.101 RESID 64 (H): H 8.629 8.629 8.682 -0.053 RESID 65 (A): HA 4.350 4.350 4.359 -0.009 RESID 65 (A): CA 53.349 53.349 52.847 0.502 RESID 65 (A): CB 19.718 19.718 19.762 -0.044 RESID 66 (D): N 115.211 115.211 115.861 -0.650 RESID 66 (D): HA 4.689 4.689 4.777 -0.088 RESID 66 (D): CA 52.522 52.522 53.470 -0.948 RESID 66 (D): CB 42.751 42.751 44.176 -1.425 RESID 66 (D): H 7.869 7.869 7.887 -0.018 RESID 67 (G): N 105.349 105.349 108.878 -3.529 RESID 67 (G): CA 45.266 45.266 45.019 0.247 RESID 67 (G): H 8.441 8.441 8.390 0.051 RESID 68 (P): HA 4.119 4.119 4.249 -0.130 RESID 68 (P): CA 64.204 64.204 65.011 -0.807 RESID 68 (P): CB 31.521 31.521 31.616 -0.095 RESID 69 (H): N 116.893 116.893 115.417 1.476 RESID 69 (H): HA 4.685 4.685 4.729 -0.044 RESID 69 (H): CA 52.986 52.986 52.645 0.341 RESID 69 (H): CB 29.477 29.477 29.309 0.168 RESID 69 (H): H 8.503 8.503 8.154 0.349 RESID 70 (A): N 120.705 120.705 121.995 -1.290 RESID 70 (A): HA 3.567 3.567 4.105 -0.538 RESID 70 (A): CA 53.779 53.779 53.691 0.088 RESID 70 (A): CB 18.200 18.200 18.298 -0.098 RESID 70 (A): H 6.892 6.892 7.482 -0.590 RESID 71 (G): N 109.407 109.407 113.625 -4.218 RESID 71 (G): CA 45.346 45.346 45.019 0.327 RESID 71 (G): H 9.144 9.144 9.011 0.133 RESID 72 (L): N 119.969 119.969 121.747 -1.778 RESID 72 (L): HA 4.860 4.860 4.762 0.098 RESID 72 (L): CA 52.076 52.076 52.419 -0.343 RESID 72 (L): CB 41.464 41.464 41.736 -0.272 RESID 72 (L): H 8.255 8.255 8.079 0.176 RESID 73 (P): HA 4.838 4.838 4.676 0.162 RESID 73 (P): CA 61.510 61.510 62.722 -1.212 RESID 73 (P): CB 31.407 31.407 32.159 -0.752 RESID 74 (V): N 121.438 121.438 120.715 0.723 RESID 74 (V): HA 3.489 3.489 3.857 -0.368 RESID 74 (V): CA 65.653 65.653 64.212 1.442 RESID 74 (V): CB 31.323 31.323 32.099 -0.776 RESID 74 (V): H 7.729 7.729 8.272 -0.543 RESID 75 (T): N 108.826 108.826 109.983 -1.157 RESID 75 (T): HA 5.015 5.015 4.592 0.423 RESID 75 (T): CA 59.822 59.822 59.279 0.543 RESID 75 (T): CB 74.087 74.087 71.834 2.253 RESID 75 (T): H 8.763 8.763 8.220 0.543 RESID 76 (R): HA 3.930 3.930 3.851 0.079 RESID 77 (S): N 114.493 114.493 114.339 0.154 RESID 77 (S): HA 4.133 4.133 4.157 -0.024 RESID 77 (S): CA 60.600 60.600 61.197 -0.597 RESID 77 (S): CB 62.378 62.378 62.531 -0.153 RESID 77 (S): H 8.231 8.231 7.904 0.327 RESID 78 (D): N 120.698 120.698 121.909 -1.211 RESID 78 (D): HA 4.408 4.408 4.311 0.097 RESID 78 (D): CA 58.079 58.079 57.370 0.709 RESID 78 (D): CB 43.334 43.334 40.420 2.913 RESID 78 (D): H 7.388 7.388 8.002 -0.614 RESID 79 (A): N 120.570 120.570 122.605 -2.035 RESID 79 (A): HA 3.724 3.724 3.791 -0.067 RESID 79 (A): CA 54.901 54.901 55.062 -0.161 RESID 79 (A): CB 19.746 19.746 18.199 1.547 RESID 79 (A): H 7.873 7.873 8.264 -0.391 RESID 80 (R): N 116.347 116.347 119.347 -3.000 RESID 80 (R): HA 3.808 3.808 4.015 -0.207 RESID 80 (R): CA 61.567 61.567 59.505 2.062 RESID 80 (R): CB 30.431 30.431 30.302 0.129 RESID 80 (R): H 8.117 8.117 8.172 -0.055 RESID 81 (V): N 119.158 119.158 119.593 -0.435 RESID 81 (V): HA 3.668 3.668 3.885 -0.217 RESID 81 (V): CA 66.913 66.913 66.732 0.181 RESID 81 (V): CB 31.772 31.772 31.663 0.109 RESID 81 (V): H 7.373 7.373 8.265 -0.892 RESID 82 (L): N 118.515 118.515 121.459 -2.944 RESID 82 (L): HA 4.112 4.112 3.883 0.229 RESID 82 (L): CA 58.255 58.255 58.633 -0.378 RESID 82 (L): CB 41.504 41.504 41.587 -0.083 RESID 82 (L): H 7.589 7.589 8.329 -0.740 RESID 83 (I): N 121.181 121.181 119.644 1.537 RESID 83 (I): HA 3.774 3.774 3.689 0.085 RESID 83 (I): CA 65.831 65.831 65.761 0.070 RESID 83 (I): CB 38.588 38.588 37.977 0.611 RESID 83 (I): H 8.755 8.755 8.298 0.457 RESID 84 (F): N 123.192 123.192 120.264 2.928 RESID 84 (F): HA 4.162 4.162 4.101 0.061 RESID 84 (F): CA 62.656 62.656 62.344 0.312 RESID 84 (F): CB 39.064 39.064 39.095 -0.031 RESID 84 (F): H 8.683 8.683 8.611 0.072 RESID 85 (N): N 118.056 118.056 117.551 0.505 RESID 85 (N): HA 4.465 4.465 4.279 0.186 RESID 85 (N): CA 56.147 56.147 56.002 0.145 RESID 85 (N): CB 37.903 37.903 37.754 0.149 RESID 85 (N): H 8.892 8.892 8.704 0.188 RESID 86 (D): N 120.374 120.374 121.546 -1.172 RESID 86 (D): HA 4.452 4.452 4.398 0.054 RESID 86 (D): CA 57.297 57.297 57.731 -0.434 RESID 86 (D): CB 42.267 42.267 41.068 1.199 RESID 86 (D): H 8.146 8.146 8.419 -0.273 RESID 87 (W): N 121.401 121.401 121.827 -0.426 RESID 87 (W): HA 3.957 3.957 4.103 -0.146 RESID 87 (W): CA 61.787 61.787 61.742 0.045 RESID 87 (W): CB 27.946 27.946 29.561 -1.615 RESID 87 (W): H 8.121 8.121 8.328 -0.207 RESID 88 (E): N 117.779 117.779 118.828 -1.049 RESID 88 (E): HA 2.946 2.946 2.993 -0.047 RESID 88 (E): CA 59.670 59.670 59.569 0.100 RESID 88 (E): CB 29.540 29.540 28.975 0.565 RESID 88 (E): H 8.613 8.613 8.349 0.264 RESID 89 (E): N 116.209 116.209 119.605 -3.396 RESID 89 (E): HA 4.001 4.001 3.895 0.106 RESID 89 (E): CA 58.490 58.490 59.291 -0.801 RESID 89 (E): CB 29.888 29.888 29.342 0.546 RESID 89 (E): H 7.456 7.456 7.892 -0.436 RESID 90 (R): N 119.957 119.957 118.224 1.733 RESID 90 (R): HA 3.953 3.953 3.976 -0.023 RESID 90 (R): CA 58.577 58.577 57.788 0.789 RESID 90 (R): CB 31.731 31.731 29.722 2.009 RESID 90 (R): H 8.134 8.134 7.983 0.151 RESID 91 (K): N 118.871 118.871 120.407 -1.536 RESID 91 (K): HA 3.672 3.672 4.131 -0.459 RESID 91 (K): CA 57.710 57.710 57.798 -0.089 RESID 91 (K): CB 30.505 30.505 31.541 -1.036 RESID 91 (K): H 8.325 8.325 7.972 0.353 RESID 92 (R): N 117.453 117.453 118.779 -1.326 RESID 92 (R): HA 3.875 3.875 3.923 -0.048 RESID 92 (R): CA 58.881 58.881 58.490 0.391 RESID 92 (R): CB 29.785 29.785 29.965 -0.180 RESID 92 (R): H 7.069 7.069 7.991 -0.922 RESID 93 (S): N 110.842 110.842 113.872 -3.030 RESID 93 (S): HA 4.513 4.513 4.209 0.304 RESID 93 (S): CA 58.762 58.762 60.245 -1.483 RESID 93 (S): CB 64.164 64.164 63.734 0.430 RESID 93 (S): H 7.427 7.427 7.850 -0.423 RESID 94 (E): N 121.732 121.732 119.272 2.460 RESID 94 (E): HA 3.677 3.677 4.033 -0.356 RESID 94 (E): CA 52.886 52.886 52.586 0.301 RESID 94 (E): CB 30.054 30.054 30.312 -0.258 RESID 94 (E): H 7.629 7.629 7.773 -0.144 RESID 95 (P): HA 4.308 4.308 4.364 -0.056 RESID 95 (P): CA 64.631 64.631 64.318 0.313 RESID 95 (P): CB 31.484 31.484 31.833 -0.349 RESID 96 (W): N 115.321 115.321 116.669 -1.348 RESID 96 (W): HA 4.655 4.655 4.748 -0.093 RESID 96 (W): CA 56.766 56.766 55.004 1.762 RESID 96 (W): CB 28.016 28.016 28.175 -0.159 RESID 96 (W): H 6.840 6.840 6.831 0.009 RESID 97 (L): N 125.159 125.159 123.716 1.443 RESID 97 (L): HA 4.177 4.177 4.443 -0.266 RESID 97 (L): CA 56.099 56.099 54.658 1.441 RESID 97 (L): CB 43.228 43.228 42.839 0.389 RESID 97 (L): H 7.287 7.287 7.160 0.127 RESID 98 (R): N 128.515 128.515 128.435 0.080 RESID 98 (R): HA 4.588 4.588 4.618 -0.030 RESID 98 (R): CA 55.090 55.090 55.931 -0.841 RESID 98 (R): CB 31.336 31.336 31.299 0.037 RESID 98 (R): H 8.898 8.898 8.667 0.231 RESID 99 (L): N 127.834 127.834 124.470 3.364 RESID 99 (L): HA 3.596 3.596 4.337 -0.741 RESID 99 (L): CA 54.578 54.578 54.053 0.525 RESID 99 (L): CB 40.174 40.174 42.286 -2.112 RESID 99 (L): H 8.362 8.362 8.212 0.150 RESID 100 (D): N 127.038 127.038 128.544 -1.506 RESID 100 (D): HA 4.712 4.712 5.044 -0.332 RESID 100 (D): CA 53.014 53.014 54.323 -1.309 RESID 100 (D): CB 41.398 41.398 44.381 -2.983 RESID 100 (D): H 7.998 7.998 8.518 -0.520 RESID 101 (M): N 122.551 122.551 118.552 3.999 RESID 101 (M): HA 4.533 4.533 4.804 -0.271 RESID 101 (M): CA 53.583 53.583 55.465 -1.882 RESID 101 (M): CB 33.400 33.400 33.588 -0.188 RESID 101 (M): H 8.761 8.761 9.186 -0.425 RESID 102 (S): N 116.261 116.261 117.756 -1.495 RESID 102 (S): HA 4.191 4.191 4.617 -0.426 RESID 102 (S): CA 58.655 58.655 57.221 1.433 RESID 102 (S): CB 64.764 64.764 65.345 -0.581 RESID 102 (S): H 8.212 8.212 8.035 0.177 RESID 103 (D): N 121.700 121.700 121.663 0.037 RESID 103 (D): HA 3.813 3.813 4.090 -0.277 RESID 103 (D): CA 57.468 57.468 57.367 0.101 RESID 103 (D): CB 38.784 38.784 40.252 -1.468 RESID 103 (D): H 8.791 8.791 9.007 -0.216 RESID 104 (K): N 116.308 116.308 120.279 -3.971 RESID 104 (K): HA 3.781 3.781 4.270 -0.489 RESID 104 (K): CA 59.839 59.839 58.392 1.448 RESID 104 (K): CB 32.172 32.172 31.904 0.268 RESID 104 (K): H 7.886 7.886 8.203 -0.317 RESID 105 (A): N 122.364 122.364 121.909 0.455 RESID 105 (A): HA 3.960 3.960 4.223 -0.263 RESID 105 (A): CA 55.038 55.038 55.073 -0.035 RESID 105 (A): CB 17.941 17.941 18.244 -0.303 RESID 105 (A): H 7.343 7.343 7.891 -0.548 RESID 106 (I): N 119.713 119.713 119.320 0.393 RESID 106 (I): HA 3.478 3.478 3.636 -0.158 RESID 106 (I): CA 66.198 66.198 65.650 0.548 RESID 106 (I): CB 37.523 37.523 37.719 -0.196 RESID 106 (I): H 8.124 8.124 8.179 -0.055 RESID 107 (F): N 117.557 117.557 118.743 -1.186 RESID 107 (F): HA 4.446 4.446 4.613 -0.167 RESID 107 (F): CA 56.927 56.927 59.603 -2.676 RESID 107 (F): CB 37.264 37.264 38.005 -0.741 RESID 107 (F): H 8.448 8.448 8.158 0.290 RESID 108 (R): N 117.407 117.407 118.777 -1.370 RESID 108 (R): HA 4.083 4.083 4.273 -0.190 RESID 108 (R): CA 58.629 58.629 58.191 0.438 RESID 108 (R): CB 30.460 30.460 29.941 0.519 RESID 108 (R): H 7.568 7.568 8.374 -0.806 RESID 109 (R): N 117.561 117.561 116.920 0.641 RESID 109 (R): HA 3.998 3.998 4.160 -0.162 RESID 109 (R): CA 57.555 57.555 58.172 -0.617 RESID 109 (R): CB 31.587 31.587 31.390 0.197 RESID 109 (R): H 7.281 7.281 8.094 -0.813 RESID 110 (Y): N 116.115 116.115 117.411 -1.296 RESID 110 (Y): HA 5.328 5.328 5.059 0.269 RESID 110 (Y): CA 54.502 54.502 55.335 -0.833 RESID 110 (Y): CB 38.489 38.489 39.851 -1.362 RESID 110 (Y): H 8.877 8.877 8.207 0.670 RESID 111 (P): HA 4.479 4.479 4.746 -0.267 RESID 111 (P): CA 64.793 64.793 64.201 0.592 RESID 111 (P): CB 31.671 31.671 32.263 -0.592 RESID 112 (H): N 116.277 116.277 115.112 1.165 RESID 112 (H): HA 4.432 4.432 4.514 -0.082 RESID 112 (H): CA 58.474 58.474 56.962 1.512 RESID 112 (H): CB 28.821 28.821 27.864 0.957 RESID 112 (H): H 8.300 8.300 8.525 -0.225 RESID 113 (L): N 120.770 120.770 120.057 0.713 RESID 113 (L): HA 4.101 4.101 4.142 -0.041 RESID 113 (L): CA 54.203 54.203 55.450 -1.247 RESID 113 (L): CB 41.877 41.877 40.717 1.161 RESID 113 (L): H 7.518 7.518 7.185 0.333 N HA C CA CB H RESID 60 (L): 0.327 -0.019 ----- -0.478 -0.271 -0.006 RESID 61 (A): -2.171 -0.057 ----- 0.335 -0.119 0.306 RESID 62 (A): 1.521 -0.344 ----- 0.896 -0.980 -0.499 RESID 63 (L): -1.276 -0.128 ----- -0.909 -1.310 -0.189 RESID 64 (H): 3.413 -0.362 ----- 1.012 -0.101 -0.053 RESID 65 (A): ----- -0.009 ----- 0.502 -0.044 ----- RESID 66 (D): -0.650 -0.088 ----- -0.948 -1.425 -0.018 RESID 67 (G): -3.529 ----- ----- 0.247 ----- 0.051 RESID 68 (P): ----- -0.130 ----- -0.807 -0.095 ----- RESID 69 (H): 1.476 -0.044 ----- 0.341 0.168 0.349 RESID 70 (A): -1.290 -0.538 ----- 0.088 -0.098 -0.590 RESID 71 (G): -4.218 ----- ----- 0.327 ----- 0.133 RESID 72 (L): -1.778 0.098 ----- -0.343 -0.272 0.176 RESID 73 (P): ----- 0.162 ----- -1.212 -0.752 ----- RESID 74 (V): 0.723 -0.368 ----- 1.442 -0.776 -0.543 RESID 75 (T): -1.157 0.423 ----- 0.543 2.253 0.543 RESID 76 (R): ----- 0.079 ----- ----- ----- ----- RESID 77 (S): 0.154 -0.024 ----- -0.597 -0.153 0.327 RESID 78 (D): -1.211 0.097 ----- 0.709 2.913 -0.614 RESID 79 (A): -2.035 -0.067 ----- -0.161 1.547 -0.391 RESID 80 (R): -3.000 -0.207 ----- 2.062 0.129 -0.055 RESID 81 (V): -0.435 -0.217 ----- 0.181 0.109 -0.892 RESID 82 (L): -2.944 0.229 ----- -0.378 -0.083 -0.740 RESID 83 (I): 1.537 0.085 ----- 0.070 0.611 0.457 RESID 84 (F): 2.928 0.061 ----- 0.312 -0.031 0.072 RESID 85 (N): 0.505 0.186 ----- 0.145 0.149 0.188 RESID 86 (D): -1.172 0.054 ----- -0.434 1.199 -0.273 RESID 87 (W): -0.426 -0.146 ----- 0.045 -1.615 -0.207 RESID 88 (E): -1.049 -0.047 ----- 0.100 0.565 0.264 RESID 89 (E): -3.396 0.106 ----- -0.801 0.546 -0.436 RESID 90 (R): 1.733 -0.023 ----- 0.789 2.009 0.151 RESID 91 (K): -1.536 -0.459 ----- -0.089 -1.036 0.353 RESID 92 (R): -1.326 -0.048 ----- 0.391 -0.180 -0.922 RESID 93 (S): -3.030 0.304 ----- -1.483 0.430 -0.423 RESID 94 (E): 2.460 -0.356 ----- 0.301 -0.258 -0.144 RESID 95 (P): ----- -0.056 ----- 0.313 -0.349 ----- RESID 96 (W): -1.348 -0.093 ----- 1.762 -0.159 0.009 RESID 97 (L): 1.443 -0.266 ----- 1.441 0.389 0.127 RESID 98 (R): 0.080 -0.030 ----- -0.841 0.037 0.231 RESID 99 (L): 3.364 -0.741 ----- 0.525 -2.112 0.150 RESID 100 (D): -1.506 -0.332 ----- -1.309 -2.983 -0.520 RESID 101 (M): 3.999 -0.271 ----- -1.882 -0.188 -0.425 RESID 102 (S): -1.495 -0.426 ----- 1.433 -0.581 0.177 RESID 103 (D): 0.037 -0.277 ----- 0.101 -1.468 -0.216 RESID 104 (K): -3.971 -0.489 ----- 1.448 0.268 -0.317 RESID 105 (A): 0.455 -0.263 ----- -0.035 -0.303 -0.548 RESID 106 (I): 0.393 -0.158 ----- 0.548 -0.196 -0.055 RESID 107 (F): -1.186 -0.167 ----- -2.676 -0.741 0.290 RESID 108 (R): -1.370 -0.190 ----- 0.438 0.519 -0.806 RESID 109 (R): 0.641 -0.162 ----- -0.617 0.197 -0.813 RESID 110 (Y): -1.296 0.269 ----- -0.833 -1.362 0.670 RESID 111 (P): ----- -0.267 ----- 0.592 -0.592 ----- RESID 112 (H): 1.165 -0.082 ----- 1.512 0.957 -0.225 RESID 113 (L): 0.713 -0.041 ----- -1.247 1.161 0.333 DATA CS_STAT_INFO N RMS: 2.001 ppm Count: 49 Average Difference: 0.374 +/- 1.986 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 57 Average Difference: 0.068 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.933 ppm Count: 54 Average Difference: -0.050 +/- 0.941 ppm DATA CS_STAT_INFO CB RMS: 1.025 ppm Count: 52 Average Difference: 0.074 +/- 1.033 ppm DATA CS_STAT_INFO HN RMS: 0.413 ppm Count: 49 Average Difference: 0.116 +/- 0.400 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 59 (A): N 123.352 123.352 122.338 1.014 RESID 59 (A): HA 4.284 4.284 4.790 -0.506 RESID 59 (A): CA 52.296 52.296 51.687 0.609 RESID 59 (A): CB 19.633 19.633 20.634 -1.001 RESID 59 (A): H 7.997 7.997 7.868 0.129 RESID 60 (L): N 120.985 120.985 120.897 0.088 RESID 60 (L): HA 4.453 4.453 4.658 -0.205 RESID 60 (L): CA 54.287 54.287 54.665 -0.378 RESID 60 (L): CB 43.255 43.255 43.788 -0.533 RESID 60 (L): H 8.169 8.169 8.297 -0.128 RESID 61 (A): N 125.303 125.303 123.868 1.435 RESID 61 (A): HA 4.497 4.497 4.718 -0.221 RESID 61 (A): CA 51.227 51.227 50.818 0.409 RESID 61 (A): CB 20.176 20.176 21.035 -0.859 RESID 61 (A): H 8.445 8.445 8.270 0.175 RESID 62 (A): N 127.804 127.804 125.451 2.353 RESID 62 (A): HA 4.316 4.316 4.707 -0.391 RESID 62 (A): CA 52.009 52.009 50.969 1.040 RESID 62 (A): CB 18.985 18.985 20.003 -1.018 RESID 62 (A): H 8.583 8.583 9.005 -0.422 RESID 63 (L): N 120.096 120.096 121.528 -1.432 RESID 63 (L): HA 4.884 4.884 4.873 0.011 RESID 63 (L): CA 51.892 51.892 53.610 -1.718 RESID 63 (L): CB 44.132 44.132 46.077 -1.945 RESID 63 (L): H 8.077 8.077 8.300 -0.223 RESID 64 (H): N 122.245 122.245 119.519 2.726 RESID 64 (H): HA 4.240 4.240 4.626 -0.386 RESID 64 (H): CA 58.026 58.026 56.718 1.308 RESID 64 (H): CB 31.338 31.338 31.209 0.129 RESID 64 (H): H 8.629 8.629 8.705 -0.076 RESID 65 (A): HA 4.350 4.350 4.319 0.031 RESID 65 (A): CA 53.349 53.349 53.026 0.323 RESID 65 (A): CB 19.718 19.718 19.758 -0.040 RESID 66 (D): N 115.211 115.211 115.332 -0.121 RESID 66 (D): HA 4.689 4.689 4.741 -0.052 RESID 66 (D): CA 52.522 52.522 53.253 -0.731 RESID 66 (D): CB 42.751 42.751 42.853 -0.102 RESID 66 (D): H 7.869 7.869 7.798 0.071 RESID 67 (G): N 105.349 105.349 109.757 -4.408 RESID 67 (G): CA 45.266 45.266 45.020 0.246 RESID 67 (G): H 8.441 8.441 8.371 0.070 RESID 68 (P): HA 4.119 4.119 4.247 -0.128 RESID 68 (P): CA 64.204 64.204 64.989 -0.785 RESID 68 (P): CB 31.521 31.521 31.611 -0.090 RESID 69 (H): N 116.893 116.893 115.413 1.480 RESID 69 (H): HA 4.685 4.685 4.728 -0.043 RESID 69 (H): CA 52.986 52.986 52.654 0.332 RESID 69 (H): CB 29.477 29.477 29.316 0.161 RESID 69 (H): H 8.503 8.503 8.151 0.352 RESID 70 (A): N 120.705 120.705 121.971 -1.266 RESID 70 (A): HA 3.567 3.567 4.126 -0.559 RESID 70 (A): CA 53.779 53.779 53.671 0.108 RESID 70 (A): CB 18.200 18.200 18.303 -0.103 RESID 70 (A): H 6.892 6.892 7.478 -0.586 RESID 71 (G): N 109.407 109.407 113.501 -4.094 RESID 71 (G): CA 45.346 45.346 45.013 0.333 RESID 71 (G): H 9.144 9.144 8.980 0.164 RESID 72 (L): N 119.969 119.969 121.261 -1.292 RESID 72 (L): HA 4.860 4.860 4.842 0.018 RESID 72 (L): CA 52.076 52.076 51.997 0.079 RESID 72 (L): CB 41.464 41.464 42.083 -0.619 RESID 72 (L): H 8.255 8.255 8.132 0.123 RESID 73 (P): HA 4.838 4.838 4.608 0.230 RESID 73 (P): CA 61.510 61.510 62.856 -1.346 RESID 73 (P): CB 31.407 31.407 32.184 -0.777 RESID 74 (V): N 121.438 121.438 119.712 1.726 RESID 74 (V): HA 3.489 3.489 3.956 -0.467 RESID 74 (V): CA 65.653 65.653 64.027 1.626 RESID 74 (V): CB 31.323 31.323 32.201 -0.878 RESID 74 (V): H 7.729 7.729 8.247 -0.518 RESID 75 (T): N 108.826 108.826 109.983 -1.157 RESID 75 (T): HA 5.015 5.015 4.616 0.399 RESID 75 (T): CA 59.822 59.822 59.268 0.554 RESID 75 (T): CB 74.087 74.087 71.862 2.225 RESID 75 (T): H 8.763 8.763 8.260 0.503 RESID 76 (R): HA 3.930 3.930 3.751 0.179 RESID 77 (S): N 114.493 114.493 114.907 -0.414 RESID 77 (S): HA 4.133 4.133 4.062 0.071 RESID 77 (S): CA 60.600 60.600 61.877 -1.277 RESID 77 (S): CB 62.378 62.378 62.715 -0.338 RESID 77 (S): H 8.231 8.231 8.356 -0.125 RESID 78 (D): N 120.698 120.698 122.537 -1.839 RESID 78 (D): HA 4.408 4.408 4.324 0.084 RESID 78 (D): CA 58.079 58.079 57.338 0.741 RESID 78 (D): CB 43.334 43.334 40.330 3.004 RESID 78 (D): H 7.388 7.388 7.999 -0.611 RESID 79 (A): N 120.570 120.570 122.685 -2.115 RESID 79 (A): HA 3.724 3.724 3.827 -0.103 RESID 79 (A): CA 54.901 54.901 55.102 -0.201 RESID 79 (A): CB 19.746 19.746 18.195 1.551 RESID 79 (A): H 7.873 7.873 8.272 -0.399 RESID 80 (R): N 116.347 116.347 119.126 -2.779 RESID 80 (R): HA 3.808 3.808 4.032 -0.224 RESID 80 (R): CA 61.567 61.567 59.440 2.127 RESID 80 (R): CB 30.431 30.431 30.364 0.067 RESID 80 (R): H 8.117 8.117 8.104 0.013 RESID 81 (V): N 119.158 119.158 120.312 -1.154 RESID 81 (V): HA 3.668 3.668 3.803 -0.135 RESID 81 (V): CA 66.913 66.913 67.006 -0.093 RESID 81 (V): CB 31.772 31.772 31.716 0.056 RESID 81 (V): H 7.373 7.373 8.265 -0.892 RESID 82 (L): N 118.515 118.515 120.594 -2.079 RESID 82 (L): HA 4.112 4.112 3.953 0.159 RESID 82 (L): CA 58.255 58.255 58.440 -0.185 RESID 82 (L): CB 41.504 41.504 41.601 -0.097 RESID 82 (L): H 7.589 7.589 8.227 -0.638 RESID 83 (I): N 121.181 121.181 119.780 1.401 RESID 83 (I): HA 3.774 3.774 3.676 0.098 RESID 83 (I): CA 65.831 65.831 65.864 -0.033 RESID 83 (I): CB 38.588 38.588 37.987 0.601 RESID 83 (I): H 8.755 8.755 8.407 0.348 RESID 84 (F): N 123.192 123.192 119.701 3.491 RESID 84 (F): HA 4.162 4.162 4.121 0.041 RESID 84 (F): CA 62.656 62.656 62.101 0.555 RESID 84 (F): CB 39.064 39.064 39.209 -0.145 RESID 84 (F): H 8.683 8.683 8.578 0.105 RESID 85 (N): N 118.056 118.056 117.839 0.217 RESID 85 (N): HA 4.465 4.465 4.284 0.181 RESID 85 (N): CA 56.147 56.147 56.890 -0.743 RESID 85 (N): CB 37.903 37.903 38.529 -0.626 RESID 85 (N): H 8.892 8.892 8.723 0.169 RESID 86 (D): N 120.374 120.374 121.155 -0.781 RESID 86 (D): HA 4.452 4.452 4.454 -0.002 RESID 86 (D): CA 57.297 57.297 57.697 -0.400 RESID 86 (D): CB 42.267 42.267 40.806 1.461 RESID 86 (D): H 8.146 8.146 8.325 -0.179 RESID 87 (W): N 121.401 121.401 122.156 -0.755 RESID 87 (W): HA 3.957 3.957 4.133 -0.176 RESID 87 (W): CA 61.787 61.787 61.392 0.395 RESID 87 (W): CB 27.946 27.946 29.574 -1.628 RESID 87 (W): H 8.121 8.121 8.540 -0.419 RESID 88 (E): N 117.779 117.779 118.684 -0.905 RESID 88 (E): HA 2.946 2.946 3.056 -0.110 RESID 88 (E): CA 59.670 59.670 59.671 -0.001 RESID 88 (E): CB 29.540 29.540 28.955 0.585 RESID 88 (E): H 8.613 8.613 8.502 0.111 RESID 89 (E): N 116.209 116.209 119.631 -3.422 RESID 89 (E): HA 4.001 4.001 3.931 0.070 RESID 89 (E): CA 58.490 58.490 59.340 -0.850 RESID 89 (E): CB 29.888 29.888 29.537 0.351 RESID 89 (E): H 7.456 7.456 7.970 -0.514 RESID 90 (R): N 119.957 119.957 118.848 1.109 RESID 90 (R): HA 3.953 3.953 3.875 0.078 RESID 90 (R): CA 58.577 58.577 59.180 -0.603 RESID 90 (R): CB 31.731 31.731 30.122 1.609 RESID 90 (R): H 8.134 8.134 8.072 0.062 RESID 91 (K): N 118.871 118.871 120.290 -1.419 RESID 91 (K): HA 3.672 3.672 4.008 -0.336 RESID 91 (K): CA 57.710 57.710 58.550 -0.840 RESID 91 (K): CB 30.505 30.505 31.636 -1.131 RESID 91 (K): H 8.325 8.325 7.999 0.326 RESID 92 (R): N 117.453 117.453 118.647 -1.194 RESID 92 (R): HA 3.875 3.875 3.928 -0.053 RESID 92 (R): CA 58.881 58.881 58.501 0.381 RESID 92 (R): CB 29.785 29.785 30.118 -0.333 RESID 92 (R): H 7.069 7.069 7.904 -0.835 RESID 93 (S): N 110.842 110.842 113.676 -2.834 RESID 93 (S): HA 4.513 4.513 4.243 0.270 RESID 93 (S): CA 58.762 58.762 60.367 -1.605 RESID 93 (S): CB 64.164 64.164 63.998 0.166 RESID 93 (S): H 7.427 7.427 7.605 -0.178 RESID 94 (E): N 121.732 121.732 118.851 2.881 RESID 94 (E): HA 3.677 3.677 4.053 -0.376 RESID 94 (E): CA 52.886 52.886 52.877 0.009 RESID 94 (E): CB 30.054 30.054 30.383 -0.329 RESID 94 (E): H 7.629 7.629 7.772 -0.143 RESID 95 (P): HA 4.308 4.308 4.356 -0.048 RESID 95 (P): CA 64.631 64.631 64.254 0.377 RESID 95 (P): CB 31.484 31.484 31.834 -0.350 RESID 96 (W): N 115.321 115.321 116.103 -0.782 RESID 96 (W): HA 4.655 4.655 4.719 -0.064 RESID 96 (W): CA 56.766 56.766 55.082 1.684 RESID 96 (W): CB 28.016 28.016 28.173 -0.157 RESID 96 (W): H 6.840 6.840 6.831 0.009 RESID 97 (L): N 125.159 125.159 123.529 1.630 RESID 97 (L): HA 4.177 4.177 4.395 -0.218 RESID 97 (L): CA 56.099 56.099 54.799 1.300 RESID 97 (L): CB 43.228 43.228 42.562 0.666 RESID 97 (L): H 7.287 7.287 7.168 0.119 RESID 98 (R): N 128.515 128.515 128.861 -0.346 RESID 98 (R): HA 4.588 4.588 4.605 -0.017 RESID 98 (R): CA 55.090 55.090 55.827 -0.737 RESID 98 (R): CB 31.336 31.336 31.207 0.129 RESID 98 (R): H 8.898 8.898 8.660 0.238 RESID 99 (L): N 127.834 127.834 123.918 3.916 RESID 99 (L): HA 3.596 3.596 4.235 -0.639 RESID 99 (L): CA 54.578 54.578 54.089 0.489 RESID 99 (L): CB 40.174 40.174 43.125 -2.951 RESID 99 (L): H 8.362 8.362 8.237 0.125 RESID 100 (D): N 127.038 127.038 126.866 0.172 RESID 100 (D): HA 4.712 4.712 4.886 -0.174 RESID 100 (D): CA 53.014 53.014 54.265 -1.251 RESID 100 (D): CB 41.398 41.398 42.259 -0.861 RESID 100 (D): H 7.998 7.998 8.510 -0.512 RESID 101 (M): N 122.551 122.551 118.204 4.347 RESID 101 (M): HA 4.533 4.533 4.781 -0.248 RESID 101 (M): CA 53.583 53.583 55.199 -1.616 RESID 101 (M): CB 33.400 33.400 34.104 -0.704 RESID 101 (M): H 8.761 8.761 7.947 0.814 RESID 102 (S): N 116.261 116.261 119.280 -3.019 RESID 102 (S): HA 4.191 4.191 4.344 -0.153 RESID 102 (S): CA 58.655 58.655 58.869 -0.214 RESID 102 (S): CB 64.764 64.764 64.511 0.253 RESID 102 (S): H 8.212 8.212 8.005 0.207 RESID 103 (D): N 121.700 121.700 124.673 -2.973 RESID 103 (D): HA 3.813 3.813 4.104 -0.291 RESID 103 (D): CA 57.468 57.468 57.849 -0.382 RESID 103 (D): CB 38.784 38.784 40.429 -1.645 RESID 103 (D): H 8.791 8.791 8.896 -0.105 RESID 104 (K): N 116.308 116.308 119.376 -3.068 RESID 104 (K): HA 3.781 3.781 4.285 -0.504 RESID 104 (K): CA 59.839 59.839 59.211 0.628 RESID 104 (K): CB 32.172 32.172 31.804 0.368 RESID 104 (K): H 7.886 7.886 8.535 -0.649 RESID 105 (A): N 122.364 122.364 122.490 -0.126 RESID 105 (A): HA 3.960 3.960 4.170 -0.210 RESID 105 (A): CA 55.038 55.038 54.889 0.149 RESID 105 (A): CB 17.941 17.941 18.054 -0.113 RESID 105 (A): H 7.343 7.343 7.609 -0.266 RESID 106 (I): N 119.713 119.713 119.403 0.310 RESID 106 (I): HA 3.478 3.478 3.628 -0.150 RESID 106 (I): CA 66.198 66.198 65.587 0.611 RESID 106 (I): CB 37.523 37.523 37.635 -0.112 RESID 106 (I): H 8.124 8.124 8.026 0.098 RESID 107 (F): N 117.557 117.557 118.461 -0.904 RESID 107 (F): HA 4.446 4.446 4.587 -0.141 RESID 107 (F): CA 56.927 56.927 59.466 -2.539 RESID 107 (F): CB 37.264 37.264 37.951 -0.687 RESID 107 (F): H 8.448 8.448 8.251 0.197 RESID 108 (R): N 117.407 117.407 118.454 -1.047 RESID 108 (R): HA 4.083 4.083 4.237 -0.154 RESID 108 (R): CA 58.629 58.629 58.040 0.589 RESID 108 (R): CB 30.460 30.460 29.929 0.531 RESID 108 (R): H 7.568 7.568 8.209 -0.641 RESID 109 (R): N 117.561 117.561 117.272 0.289 RESID 109 (R): HA 3.998 3.998 4.150 -0.152 RESID 109 (R): CA 57.555 57.555 57.496 0.059 RESID 109 (R): CB 31.587 31.587 31.143 0.444 RESID 109 (R): H 7.281 7.281 8.055 -0.774 RESID 110 (Y): N 116.115 116.115 117.609 -1.494 RESID 110 (Y): HA 5.328 5.328 5.097 0.231 RESID 110 (Y): CA 54.502 54.502 55.315 -0.813 RESID 110 (Y): CB 38.489 38.489 39.500 -1.011 RESID 110 (Y): H 8.877 8.877 8.269 0.608 RESID 111 (P): HA 4.479 4.479 4.658 -0.179 RESID 111 (P): CA 64.793 64.793 64.379 0.414 RESID 111 (P): CB 31.671 31.671 32.185 -0.514 RESID 112 (H): N 116.277 116.277 116.974 -0.697 RESID 112 (H): HA 4.432 4.432 4.502 -0.070 RESID 112 (H): CA 58.474 58.474 57.558 0.916 RESID 112 (H): CB 28.821 28.821 27.988 0.834 RESID 112 (H): H 8.300 8.300 8.518 -0.218 RESID 113 (L): N 120.770 120.770 119.665 1.105 RESID 113 (L): HA 4.101 4.101 4.114 -0.013 RESID 113 (L): CA 54.203 54.203 55.361 -1.157 RESID 113 (L): CB 41.877 41.877 40.425 1.452 RESID 113 (L): H 7.518 7.518 7.155 0.363 N HA C CA CB H RESID 60 (L): 0.088 -0.205 ----- -0.378 -0.533 -0.128 RESID 61 (A): 1.435 -0.221 ----- 0.409 -0.859 0.175 RESID 62 (A): 2.353 -0.391 ----- 1.040 -1.018 -0.422 RESID 63 (L): -1.432 0.011 ----- -1.718 -1.945 -0.223 RESID 64 (H): 2.726 -0.386 ----- 1.308 0.129 -0.076 RESID 65 (A): ----- 0.031 ----- 0.323 -0.040 ----- RESID 66 (D): -0.121 -0.052 ----- -0.731 -0.102 0.071 RESID 67 (G): -4.408 ----- ----- 0.246 ----- 0.070 RESID 68 (P): ----- -0.128 ----- -0.785 -0.090 ----- RESID 69 (H): 1.480 -0.043 ----- 0.332 0.161 0.352 RESID 70 (A): -1.266 -0.559 ----- 0.108 -0.103 -0.586 RESID 71 (G): -4.094 ----- ----- 0.333 ----- 0.164 RESID 72 (L): -1.292 0.018 ----- 0.079 -0.619 0.123 RESID 73 (P): ----- 0.230 ----- -1.346 -0.777 ----- RESID 74 (V): 1.726 -0.467 ----- 1.626 -0.878 -0.518 RESID 75 (T): -1.157 0.399 ----- 0.554 2.225 0.503 RESID 76 (R): ----- 0.179 ----- ----- ----- ----- RESID 77 (S): -0.414 0.071 ----- -1.277 -0.338 -0.125 RESID 78 (D): -1.839 0.084 ----- 0.741 3.004 -0.611 RESID 79 (A): -2.115 -0.103 ----- -0.201 1.551 -0.399 RESID 80 (R): -2.779 -0.224 ----- 2.127 0.067 0.013 RESID 81 (V): -1.154 -0.135 ----- -0.093 0.056 -0.892 RESID 82 (L): -2.079 0.159 ----- -0.185 -0.097 -0.638 RESID 83 (I): 1.401 0.098 ----- -0.033 0.601 0.348 RESID 84 (F): 3.491 0.041 ----- 0.555 -0.145 0.105 RESID 85 (N): 0.217 0.181 ----- -0.743 -0.626 0.169 RESID 86 (D): -0.781 -0.002 ----- -0.400 1.461 -0.179 RESID 87 (W): -0.755 -0.176 ----- 0.395 -1.628 -0.419 RESID 88 (E): -0.905 -0.110 ----- -0.001 0.585 0.111 RESID 89 (E): -3.422 0.070 ----- -0.850 0.351 -0.514 RESID 90 (R): 1.109 0.078 ----- -0.603 1.609 0.062 RESID 91 (K): -1.419 -0.336 ----- -0.840 -1.131 0.326 RESID 92 (R): -1.194 -0.053 ----- 0.381 -0.333 -0.835 RESID 93 (S): -2.834 0.270 ----- -1.605 0.166 -0.178 RESID 94 (E): 2.881 -0.376 ----- 0.009 -0.329 -0.143 RESID 95 (P): ----- -0.048 ----- 0.377 -0.350 ----- RESID 96 (W): -0.782 -0.064 ----- 1.684 -0.157 0.009 RESID 97 (L): 1.630 -0.218 ----- 1.300 0.666 0.119 RESID 98 (R): -0.346 -0.017 ----- -0.737 0.129 0.238 RESID 99 (L): 3.916 -0.639 ----- 0.489 -2.951 0.125 RESID 100 (D): 0.172 -0.174 ----- -1.251 -0.861 -0.512 RESID 101 (M): 4.347 -0.248 ----- -1.616 -0.704 0.814 RESID 102 (S): -3.019 -0.153 ----- -0.214 0.253 0.207 RESID 103 (D): -2.973 -0.291 ----- -0.382 -1.645 -0.105 RESID 104 (K): -3.068 -0.504 ----- 0.628 0.368 -0.649 RESID 105 (A): -0.126 -0.210 ----- 0.149 -0.113 -0.266 RESID 106 (I): 0.310 -0.150 ----- 0.611 -0.112 0.098 RESID 107 (F): -0.904 -0.141 ----- -2.539 -0.687 0.197 RESID 108 (R): -1.047 -0.154 ----- 0.589 0.531 -0.641 RESID 109 (R): 0.289 -0.152 ----- 0.059 0.444 -0.774 RESID 110 (Y): -1.494 0.231 ----- -0.813 -1.011 0.608 RESID 111 (P): ----- -0.179 ----- 0.414 -0.514 ----- RESID 112 (H): -0.697 -0.070 ----- 0.916 0.834 -0.218 RESID 113 (L): 1.105 -0.013 ----- -1.157 1.452 0.363 DATA CS_STAT_INFO N RMS: 2.048 ppm Count: 49 Average Difference: 0.372 +/- 2.035 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 57 Average Difference: 0.070 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.919 ppm Count: 54 Average Difference: 0.039 +/- 0.927 ppm DATA CS_STAT_INFO CB RMS: 1.018 ppm Count: 52 Average Difference: 0.097 +/- 1.023 ppm DATA CS_STAT_INFO HN RMS: 0.398 ppm Count: 49 Average Difference: 0.093 +/- 0.391 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 59 (A): N 123.352 123.352 125.445 -2.093 RESID 59 (A): HA 4.284 4.284 4.652 -0.368 RESID 59 (A): CA 52.296 52.296 51.768 0.528 RESID 59 (A): CB 19.633 19.633 20.966 -1.333 RESID 59 (A): H 7.997 7.997 8.333 -0.336 RESID 60 (L): N 120.985 120.985 121.013 -0.028 RESID 60 (L): HA 4.453 4.453 4.443 0.010 RESID 60 (L): CA 54.287 54.287 54.648 -0.361 RESID 60 (L): CB 43.255 43.255 42.728 0.527 RESID 60 (L): H 8.169 8.169 8.346 -0.177 RESID 61 (A): N 125.303 125.303 124.132 1.171 RESID 61 (A): HA 4.497 4.497 4.620 -0.123 RESID 61 (A): CA 51.227 51.227 50.804 0.423 RESID 61 (A): CB 20.176 20.176 21.137 -0.961 RESID 61 (A): H 8.445 8.445 8.139 0.306 RESID 62 (A): N 127.804 127.804 126.445 1.359 RESID 62 (A): HA 4.316 4.316 4.647 -0.331 RESID 62 (A): CA 52.009 52.009 51.252 0.757 RESID 62 (A): CB 18.985 18.985 19.853 -0.868 RESID 62 (A): H 8.583 8.583 9.075 -0.492 RESID 63 (L): N 120.096 120.096 121.552 -1.456 RESID 63 (L): HA 4.884 4.884 5.007 -0.123 RESID 63 (L): CA 51.892 51.892 52.770 -0.878 RESID 63 (L): CB 44.132 44.132 45.420 -1.288 RESID 63 (L): H 8.077 8.077 8.258 -0.181 RESID 64 (H): N 122.245 122.245 118.875 3.370 RESID 64 (H): HA 4.240 4.240 4.599 -0.359 RESID 64 (H): CA 58.026 58.026 56.964 1.062 RESID 64 (H): CB 31.338 31.338 31.341 -0.003 RESID 64 (H): H 8.629 8.629 8.645 -0.016 RESID 65 (A): HA 4.350 4.350 4.286 0.064 RESID 65 (A): CA 53.349 53.349 53.221 0.127 RESID 65 (A): CB 19.718 19.718 19.673 0.045 RESID 66 (D): N 115.211 115.211 114.947 0.264 RESID 66 (D): HA 4.689 4.689 4.730 -0.041 RESID 66 (D): CA 52.522 52.522 53.253 -0.731 RESID 66 (D): CB 42.751 42.751 42.805 -0.054 RESID 66 (D): H 7.869 7.869 7.791 0.078 RESID 67 (G): N 105.349 105.349 109.793 -4.444 RESID 67 (G): CA 45.266 45.266 45.057 0.209 RESID 67 (G): H 8.441 8.441 8.377 0.064 RESID 68 (P): HA 4.119 4.119 4.249 -0.130 RESID 68 (P): CA 64.204 64.204 65.021 -0.817 RESID 68 (P): CB 31.521 31.521 31.615 -0.094 RESID 69 (H): N 116.893 116.893 115.378 1.515 RESID 69 (H): HA 4.685 4.685 4.728 -0.043 RESID 69 (H): CA 52.986 52.986 52.640 0.346 RESID 69 (H): CB 29.477 29.477 29.314 0.163 RESID 69 (H): H 8.503 8.503 8.162 0.341 RESID 70 (A): N 120.705 120.705 122.011 -1.306 RESID 70 (A): HA 3.567 3.567 4.120 -0.553 RESID 70 (A): CA 53.779 53.779 53.677 0.102 RESID 70 (A): CB 18.200 18.200 18.297 -0.096 RESID 70 (A): H 6.892 6.892 7.479 -0.587 RESID 71 (G): N 109.407 109.407 113.755 -4.348 RESID 71 (G): CA 45.346 45.346 44.999 0.346 RESID 71 (G): H 9.144 9.144 9.016 0.128 RESID 72 (L): N 119.969 119.969 121.876 -1.907 RESID 72 (L): HA 4.860 4.860 4.727 0.133 RESID 72 (L): CA 52.076 52.076 52.477 -0.401 RESID 72 (L): CB 41.464 41.464 41.729 -0.265 RESID 72 (L): H 8.255 8.255 8.086 0.169 RESID 73 (P): HA 4.838 4.838 4.685 0.153 RESID 73 (P): CA 61.510 61.510 62.708 -1.198 RESID 73 (P): CB 31.407 31.407 32.219 -0.812 RESID 74 (V): N 121.438 121.438 120.390 1.048 RESID 74 (V): HA 3.489 3.489 3.946 -0.457 RESID 74 (V): CA 65.653 65.653 64.089 1.564 RESID 74 (V): CB 31.323 31.323 32.145 -0.822 RESID 74 (V): H 7.729 7.729 8.312 -0.583 RESID 75 (T): N 108.826 108.826 110.118 -1.292 RESID 75 (T): HA 5.015 5.015 4.597 0.418 RESID 75 (T): CA 59.822 59.822 59.283 0.539 RESID 75 (T): CB 74.087 74.087 71.868 2.220 RESID 75 (T): H 8.763 8.763 8.230 0.533 RESID 76 (R): HA 3.930 3.930 3.779 0.151 RESID 77 (S): N 114.493 114.493 114.793 -0.300 RESID 77 (S): HA 4.133 4.133 4.081 0.052 RESID 77 (S): CA 60.600 60.600 62.103 -1.504 RESID 77 (S): CB 62.378 62.378 62.752 -0.374 RESID 77 (S): H 8.231 8.231 8.304 -0.073 RESID 78 (D): N 120.698 120.698 122.401 -1.703 RESID 78 (D): HA 4.408 4.408 4.304 0.104 RESID 78 (D): CA 58.079 58.079 57.405 0.674 RESID 78 (D): CB 43.334 43.334 40.385 2.949 RESID 78 (D): H 7.388 7.388 8.023 -0.635 RESID 79 (A): N 120.570 120.570 122.643 -2.073 RESID 79 (A): HA 3.724 3.724 3.869 -0.145 RESID 79 (A): CA 54.901 54.901 55.102 -0.201 RESID 79 (A): CB 19.746 19.746 18.219 1.527 RESID 79 (A): H 7.873 7.873 8.253 -0.380 RESID 80 (R): N 116.347 116.347 119.192 -2.845 RESID 80 (R): HA 3.808 3.808 4.025 -0.217 RESID 80 (R): CA 61.567 61.567 59.495 2.072 RESID 80 (R): CB 30.431 30.431 30.332 0.099 RESID 80 (R): H 8.117 8.117 8.161 -0.044 RESID 81 (V): N 119.158 119.158 120.239 -1.081 RESID 81 (V): HA 3.668 3.668 3.901 -0.233 RESID 81 (V): CA 66.913 66.913 66.691 0.222 RESID 81 (V): CB 31.772 31.772 31.747 0.025 RESID 81 (V): H 7.373 7.373 8.420 -1.047 RESID 82 (L): N 118.515 118.515 121.447 -2.932 RESID 82 (L): HA 4.112 4.112 3.882 0.230 RESID 82 (L): CA 58.255 58.255 58.639 -0.384 RESID 82 (L): CB 41.504 41.504 41.610 -0.106 RESID 82 (L): H 7.589 7.589 8.277 -0.688 RESID 83 (I): N 121.181 121.181 119.499 1.682 RESID 83 (I): HA 3.774 3.774 3.688 0.086 RESID 83 (I): CA 65.831 65.831 65.756 0.075 RESID 83 (I): CB 38.588 38.588 37.993 0.595 RESID 83 (I): H 8.755 8.755 8.244 0.511 RESID 84 (F): N 123.192 123.192 120.503 2.689 RESID 84 (F): HA 4.162 4.162 4.164 -0.002 RESID 84 (F): CA 62.656 62.656 62.157 0.499 RESID 84 (F): CB 39.064 39.064 39.185 -0.122 RESID 84 (F): H 8.683 8.683 8.803 -0.120 RESID 85 (N): N 118.056 118.056 117.330 0.726 RESID 85 (N): HA 4.465 4.465 4.253 0.212 RESID 85 (N): CA 56.147 56.147 56.728 -0.581 RESID 85 (N): CB 37.903 37.903 38.478 -0.575 RESID 85 (N): H 8.892 8.892 8.574 0.318 RESID 86 (D): N 120.374 120.374 121.205 -0.831 RESID 86 (D): HA 4.452 4.452 4.352 0.100 RESID 86 (D): CA 57.297 57.297 58.061 -0.764 RESID 86 (D): CB 42.267 42.267 41.027 1.240 RESID 86 (D): H 8.146 8.146 8.293 -0.147 RESID 87 (W): N 121.401 121.401 121.733 -0.332 RESID 87 (W): HA 3.957 3.957 4.131 -0.174 RESID 87 (W): CA 61.787 61.787 61.467 0.320 RESID 87 (W): CB 27.946 27.946 29.535 -1.589 RESID 87 (W): H 8.121 8.121 8.426 -0.305 RESID 88 (E): N 117.779 117.779 118.440 -0.661 RESID 88 (E): HA 2.946 2.946 3.087 -0.141 RESID 88 (E): CA 59.670 59.670 59.430 0.240 RESID 88 (E): CB 29.540 29.540 28.759 0.780 RESID 88 (E): H 8.613 8.613 8.359 0.254 RESID 89 (E): N 116.209 116.209 119.671 -3.462 RESID 89 (E): HA 4.001 4.001 3.871 0.130 RESID 89 (E): CA 58.490 58.490 59.448 -0.958 RESID 89 (E): CB 29.888 29.888 29.527 0.361 RESID 89 (E): H 7.456 7.456 7.899 -0.443 RESID 90 (R): N 119.957 119.957 117.696 2.261 RESID 90 (R): HA 3.953 3.953 4.009 -0.056 RESID 90 (R): CA 58.577 58.577 58.660 -0.083 RESID 90 (R): CB 31.731 31.731 29.993 1.738 RESID 90 (R): H 8.134 8.134 8.315 -0.181 RESID 91 (K): N 118.871 118.871 120.413 -1.542 RESID 91 (K): HA 3.672 3.672 4.088 -0.416 RESID 91 (K): CA 57.710 57.710 58.159 -0.449 RESID 91 (K): CB 30.505 30.505 31.614 -1.109 RESID 91 (K): H 8.325 8.325 8.086 0.239 RESID 92 (R): N 117.453 117.453 119.168 -1.715 RESID 92 (R): HA 3.875 3.875 3.955 -0.080 RESID 92 (R): CA 58.881 58.881 58.827 0.054 RESID 92 (R): CB 29.785 29.785 30.221 -0.436 RESID 92 (R): H 7.069 7.069 7.810 -0.741 RESID 93 (S): N 110.842 110.842 112.357 -1.515 RESID 93 (S): HA 4.513 4.513 4.309 0.204 RESID 93 (S): CA 58.762 58.762 59.327 -0.565 RESID 93 (S): CB 64.164 64.164 64.274 -0.110 RESID 93 (S): H 7.427 7.427 7.751 -0.324 RESID 94 (E): N 121.732 121.732 121.270 0.462 RESID 94 (E): HA 3.677 3.677 4.120 -0.443 RESID 94 (E): CA 52.886 52.886 52.423 0.463 RESID 94 (E): CB 30.054 30.054 30.269 -0.215 RESID 94 (E): H 7.629 7.629 7.822 -0.193 RESID 95 (P): HA 4.308 4.308 4.413 -0.105 RESID 95 (P): CA 64.631 64.631 63.611 1.020 RESID 95 (P): CB 31.484 31.484 32.003 -0.519 RESID 96 (W): N 115.321 115.321 116.287 -0.966 RESID 96 (W): HA 4.655 4.655 4.735 -0.080 RESID 96 (W): CA 56.766 56.766 55.218 1.548 RESID 96 (W): CB 28.016 28.016 28.615 -0.599 RESID 96 (W): H 6.840 6.840 6.758 0.082 RESID 97 (L): N 125.159 125.159 123.753 1.406 RESID 97 (L): HA 4.177 4.177 4.417 -0.240 RESID 97 (L): CA 56.099 56.099 54.799 1.300 RESID 97 (L): CB 43.228 43.228 42.262 0.966 RESID 97 (L): H 7.287 7.287 7.159 0.128 RESID 98 (R): N 128.515 128.515 127.952 0.563 RESID 98 (R): HA 4.588 4.588 4.567 0.021 RESID 98 (R): CA 55.090 55.090 56.071 -0.981 RESID 98 (R): CB 31.336 31.336 31.564 -0.227 RESID 98 (R): H 8.898 8.898 8.633 0.265 RESID 99 (L): N 127.834 127.834 126.428 1.406 RESID 99 (L): HA 3.596 3.596 4.311 -0.715 RESID 99 (L): CA 54.578 54.578 54.263 0.315 RESID 99 (L): CB 40.174 40.174 42.370 -2.196 RESID 99 (L): H 8.362 8.362 8.467 -0.105 RESID 100 (D): N 127.038 127.038 126.502 0.536 RESID 100 (D): HA 4.712 4.712 5.278 -0.566 RESID 100 (D): CA 53.014 53.014 53.916 -0.902 RESID 100 (D): CB 41.398 41.398 43.158 -1.760 RESID 100 (D): H 7.998 7.998 8.480 -0.482 RESID 101 (M): N 122.551 122.551 120.521 2.030 RESID 101 (M): HA 4.533 4.533 4.767 -0.234 RESID 101 (M): CA 53.583 53.583 54.971 -1.388 RESID 101 (M): CB 33.400 33.400 33.212 0.188 RESID 101 (M): H 8.761 8.761 8.420 0.341 RESID 102 (S): N 116.261 116.261 117.559 -1.298 RESID 102 (S): HA 4.191 4.191 4.455 -0.264 RESID 102 (S): CA 58.655 58.655 58.237 0.418 RESID 102 (S): CB 64.764 64.764 65.063 -0.299 RESID 102 (S): H 8.212 8.212 8.299 -0.087 RESID 103 (D): N 121.700 121.700 123.112 -1.412 RESID 103 (D): HA 3.813 3.813 4.040 -0.227 RESID 103 (D): CA 57.468 57.468 57.764 -0.296 RESID 103 (D): CB 38.784 38.784 40.173 -1.389 RESID 103 (D): H 8.791 8.791 8.925 -0.134 RESID 104 (K): N 116.308 116.308 119.569 -3.261 RESID 104 (K): HA 3.781 3.781 4.166 -0.385 RESID 104 (K): CA 59.839 59.839 58.811 1.028 RESID 104 (K): CB 32.172 32.172 31.861 0.311 RESID 104 (K): H 7.886 7.886 8.134 -0.248 RESID 105 (A): N 122.364 122.364 122.404 -0.040 RESID 105 (A): HA 3.960 3.960 4.038 -0.078 RESID 105 (A): CA 55.038 55.038 55.174 -0.136 RESID 105 (A): CB 17.941 17.941 18.298 -0.357 RESID 105 (A): H 7.343 7.343 7.940 -0.597 RESID 106 (I): N 119.713 119.713 119.451 0.262 RESID 106 (I): HA 3.478 3.478 3.637 -0.159 RESID 106 (I): CA 66.198 66.198 65.626 0.572 RESID 106 (I): CB 37.523 37.523 37.697 -0.174 RESID 106 (I): H 8.124 8.124 8.117 0.007 RESID 107 (F): N 117.557 117.557 118.876 -1.319 RESID 107 (F): HA 4.446 4.446 4.593 -0.147 RESID 107 (F): CA 56.927 56.927 59.112 -2.185 RESID 107 (F): CB 37.264 37.264 37.913 -0.649 RESID 107 (F): H 8.448 8.448 8.208 0.240 RESID 108 (R): N 117.407 117.407 118.453 -1.046 RESID 108 (R): HA 4.083 4.083 4.211 -0.128 RESID 108 (R): CA 58.629 58.629 58.248 0.381 RESID 108 (R): CB 30.460 30.460 29.951 0.509 RESID 108 (R): H 7.568 7.568 8.427 -0.859 RESID 109 (R): N 117.561 117.561 118.178 -0.617 RESID 109 (R): HA 3.998 3.998 4.147 -0.149 RESID 109 (R): CA 57.555 57.555 58.311 -0.756 RESID 109 (R): CB 31.587 31.587 31.570 0.017 RESID 109 (R): H 7.281 7.281 7.899 -0.618 RESID 110 (Y): N 116.115 116.115 117.676 -1.561 RESID 110 (Y): HA 5.328 5.328 5.106 0.222 RESID 110 (Y): CA 54.502 54.502 55.065 -0.563 RESID 110 (Y): CB 38.489 38.489 39.496 -1.008 RESID 110 (Y): H 8.877 8.877 8.295 0.582 RESID 111 (P): HA 4.479 4.479 4.621 -0.142 RESID 111 (P): CA 64.793 64.793 64.383 0.410 RESID 111 (P): CB 31.671 31.671 32.202 -0.531 RESID 112 (H): N 116.277 116.277 116.725 -0.448 RESID 112 (H): HA 4.432 4.432 4.503 -0.071 RESID 112 (H): CA 58.474 58.474 57.538 0.935 RESID 112 (H): CB 28.821 28.821 27.998 0.823 RESID 112 (H): H 8.300 8.300 8.497 -0.197 RESID 113 (L): N 120.770 120.770 119.794 0.976 RESID 113 (L): HA 4.101 4.101 4.146 -0.045 RESID 113 (L): CA 54.203 54.203 55.281 -1.078 RESID 113 (L): CB 41.877 41.877 40.528 1.349 RESID 113 (L): H 7.518 7.518 7.156 0.362 N HA C CA CB H RESID 60 (L): -0.028 0.010 ----- -0.361 0.527 -0.177 RESID 61 (A): 1.171 -0.123 ----- 0.423 -0.961 0.306 RESID 62 (A): 1.359 -0.331 ----- 0.757 -0.868 -0.492 RESID 63 (L): -1.456 -0.123 ----- -0.878 -1.288 -0.181 RESID 64 (H): 3.370 -0.359 ----- 1.062 -0.003 -0.016 RESID 65 (A): ----- 0.064 ----- 0.127 0.045 ----- RESID 66 (D): 0.264 -0.041 ----- -0.731 -0.054 0.078 RESID 67 (G): -4.444 ----- ----- 0.209 ----- 0.064 RESID 68 (P): ----- -0.130 ----- -0.817 -0.094 ----- RESID 69 (H): 1.515 -0.043 ----- 0.346 0.163 0.341 RESID 70 (A): -1.306 -0.553 ----- 0.102 -0.096 -0.587 RESID 71 (G): -4.348 ----- ----- 0.346 ----- 0.128 RESID 72 (L): -1.907 0.133 ----- -0.401 -0.265 0.169 RESID 73 (P): ----- 0.153 ----- -1.198 -0.812 ----- RESID 74 (V): 1.048 -0.457 ----- 1.564 -0.822 -0.583 RESID 75 (T): -1.292 0.418 ----- 0.539 2.220 0.533 RESID 76 (R): ----- 0.151 ----- ----- ----- ----- RESID 77 (S): -0.300 0.052 ----- -1.504 -0.374 -0.073 RESID 78 (D): -1.703 0.104 ----- 0.674 2.949 -0.635 RESID 79 (A): -2.073 -0.145 ----- -0.201 1.527 -0.380 RESID 80 (R): -2.845 -0.217 ----- 2.072 0.099 -0.044 RESID 81 (V): -1.081 -0.233 ----- 0.222 0.025 -1.047 RESID 82 (L): -2.932 0.230 ----- -0.384 -0.106 -0.688 RESID 83 (I): 1.682 0.086 ----- 0.075 0.595 0.511 RESID 84 (F): 2.689 -0.002 ----- 0.499 -0.122 -0.120 RESID 85 (N): 0.726 0.212 ----- -0.581 -0.575 0.318 RESID 86 (D): -0.831 0.100 ----- -0.764 1.240 -0.147 RESID 87 (W): -0.332 -0.174 ----- 0.320 -1.589 -0.305 RESID 88 (E): -0.661 -0.141 ----- 0.240 0.780 0.254 RESID 89 (E): -3.462 0.130 ----- -0.958 0.361 -0.443 RESID 90 (R): 2.261 -0.056 ----- -0.083 1.738 -0.181 RESID 91 (K): -1.542 -0.416 ----- -0.449 -1.109 0.239 RESID 92 (R): -1.715 -0.080 ----- 0.054 -0.436 -0.741 RESID 93 (S): -1.515 0.204 ----- -0.565 -0.110 -0.324 RESID 94 (E): 0.462 -0.443 ----- 0.463 -0.215 -0.193 RESID 95 (P): ----- -0.105 ----- 1.020 -0.519 ----- RESID 96 (W): -0.966 -0.080 ----- 1.548 -0.599 0.082 RESID 97 (L): 1.406 -0.240 ----- 1.300 0.966 0.128 RESID 98 (R): 0.563 0.021 ----- -0.981 -0.227 0.265 RESID 99 (L): 1.406 -0.715 ----- 0.315 -2.196 -0.105 RESID 100 (D): 0.536 -0.566 ----- -0.902 -1.760 -0.482 RESID 101 (M): 2.030 -0.234 ----- -1.388 0.188 0.341 RESID 102 (S): -1.298 -0.264 ----- 0.418 -0.299 -0.087 RESID 103 (D): -1.412 -0.227 ----- -0.296 -1.389 -0.134 RESID 104 (K): -3.261 -0.385 ----- 1.028 0.311 -0.248 RESID 105 (A): -0.040 -0.078 ----- -0.136 -0.357 -0.597 RESID 106 (I): 0.262 -0.159 ----- 0.572 -0.174 0.007 RESID 107 (F): -1.319 -0.147 ----- -2.185 -0.649 0.240 RESID 108 (R): -1.046 -0.128 ----- 0.381 0.509 -0.859 RESID 109 (R): -0.617 -0.149 ----- -0.756 0.017 -0.618 RESID 110 (Y): -1.561 0.222 ----- -0.563 -1.008 0.582 RESID 111 (P): ----- -0.142 ----- 0.410 -0.531 ----- RESID 112 (H): -0.448 -0.071 ----- 0.935 0.823 -0.197 RESID 113 (L): 0.976 -0.045 ----- -1.078 1.349 0.362 DATA CS_STAT_INFO N RMS: 1.823 ppm Count: 49 Average Difference: 0.533 +/- 1.762 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 57 Average Difference: 0.072 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.836 ppm Count: 54 Average Difference: -0.007 +/- 0.844 ppm DATA CS_STAT_INFO CB RMS: 0.973 ppm Count: 52 Average Difference: 0.087 +/- 0.979 ppm DATA CS_STAT_INFO HN RMS: 0.401 ppm Count: 49 Average Difference: 0.124 +/- 0.386 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 59 (A): N 123.352 123.352 122.291 1.061 RESID 59 (A): HA 4.284 4.284 4.720 -0.436 RESID 59 (A): CA 52.296 52.296 51.764 0.532 RESID 59 (A): CB 19.633 19.633 20.358 -0.725 RESID 59 (A): H 7.997 7.997 7.907 0.090 RESID 60 (L): N 120.985 120.985 121.345 -0.360 RESID 60 (L): HA 4.453 4.453 4.473 -0.020 RESID 60 (L): CA 54.287 54.287 54.537 -0.250 RESID 60 (L): CB 43.255 43.255 43.245 0.011 RESID 60 (L): H 8.169 8.169 8.334 -0.165 RESID 61 (A): N 125.303 125.303 124.487 0.816 RESID 61 (A): HA 4.497 4.497 4.512 -0.015 RESID 61 (A): CA 51.227 51.227 50.981 0.246 RESID 61 (A): CB 20.176 20.176 20.127 0.049 RESID 61 (A): H 8.445 8.445 8.164 0.281 RESID 62 (A): N 127.804 127.804 126.707 1.097 RESID 62 (A): HA 4.316 4.316 4.668 -0.352 RESID 62 (A): CA 52.009 52.009 51.133 0.876 RESID 62 (A): CB 18.985 18.985 19.918 -0.933 RESID 62 (A): H 8.583 8.583 9.028 -0.445 RESID 63 (L): N 120.096 120.096 121.883 -1.787 RESID 63 (L): HA 4.884 4.884 5.005 -0.121 RESID 63 (L): CA 51.892 51.892 52.833 -0.941 RESID 63 (L): CB 44.132 44.132 45.322 -1.190 RESID 63 (L): H 8.077 8.077 8.320 -0.243 RESID 64 (H): N 122.245 122.245 118.876 3.369 RESID 64 (H): HA 4.240 4.240 4.579 -0.339 RESID 64 (H): CA 58.026 58.026 57.135 0.892 RESID 64 (H): CB 31.338 31.338 31.482 -0.144 RESID 64 (H): H 8.629 8.629 8.715 -0.086 RESID 65 (A): HA 4.350 4.350 4.361 -0.011 RESID 65 (A): CA 53.349 53.349 52.810 0.539 RESID 65 (A): CB 19.718 19.718 19.769 -0.051 RESID 66 (D): N 115.211 115.211 115.887 -0.676 RESID 66 (D): HA 4.689 4.689 4.775 -0.086 RESID 66 (D): CA 52.522 52.522 53.472 -0.950 RESID 66 (D): CB 42.751 42.751 44.162 -1.411 RESID 66 (D): H 7.869 7.869 7.885 -0.016 RESID 67 (G): N 105.349 105.349 108.907 -3.558 RESID 67 (G): CA 45.266 45.266 45.045 0.221 RESID 67 (G): H 8.441 8.441 8.395 0.046 RESID 68 (P): HA 4.119 4.119 4.250 -0.131 RESID 68 (P): CA 64.204 64.204 64.992 -0.788 RESID 68 (P): CB 31.521 31.521 31.607 -0.086 RESID 69 (H): N 116.893 116.893 115.369 1.524 RESID 69 (H): HA 4.685 4.685 4.720 -0.035 RESID 69 (H): CA 52.986 52.986 52.657 0.329 RESID 69 (H): CB 29.477 29.477 29.333 0.144 RESID 69 (H): H 8.503 8.503 8.105 0.398 RESID 70 (A): N 120.705 120.705 121.984 -1.279 RESID 70 (A): HA 3.567 3.567 4.103 -0.536 RESID 70 (A): CA 53.779 53.779 53.687 0.092 RESID 70 (A): CB 18.200 18.200 18.297 -0.097 RESID 70 (A): H 6.892 6.892 7.488 -0.596 RESID 71 (G): N 109.407 109.407 112.539 -3.132 RESID 71 (G): CA 45.346 45.346 45.006 0.340 RESID 71 (G): H 9.144 9.144 8.971 0.173 RESID 72 (L): N 119.969 119.969 122.824 -2.855 RESID 72 (L): HA 4.860 4.860 4.668 0.192 RESID 72 (L): CA 52.076 52.076 52.133 -0.057 RESID 72 (L): CB 41.464 41.464 41.590 -0.126 RESID 72 (L): H 8.255 8.255 8.119 0.136 RESID 73 (P): HA 4.838 4.838 4.638 0.200 RESID 73 (P): CA 61.510 61.510 62.778 -1.268 RESID 73 (P): CB 31.407 31.407 32.152 -0.745 RESID 74 (V): N 121.438 121.438 120.816 0.622 RESID 74 (V): HA 3.489 3.489 3.869 -0.380 RESID 74 (V): CA 65.653 65.653 64.128 1.525 RESID 74 (V): CB 31.323 31.323 32.114 -0.791 RESID 74 (V): H 7.729 7.729 8.348 -0.619 RESID 75 (T): N 108.826 108.826 110.645 -1.819 RESID 75 (T): HA 5.015 5.015 4.560 0.455 RESID 75 (T): CA 59.822 59.822 59.425 0.397 RESID 75 (T): CB 74.087 74.087 71.764 2.323 RESID 75 (T): H 8.763 8.763 8.294 0.469 RESID 76 (R): HA 3.930 3.930 3.823 0.107 RESID 77 (S): N 114.493 114.493 115.371 -0.878 RESID 77 (S): HA 4.133 4.133 4.097 0.036 RESID 77 (S): CA 60.600 60.600 62.218 -1.618 RESID 77 (S): CB 62.378 62.378 62.789 -0.412 RESID 77 (S): H 8.231 8.231 8.310 -0.079 RESID 78 (D): N 120.698 120.698 122.174 -1.476 RESID 78 (D): HA 4.408 4.408 4.303 0.105 RESID 78 (D): CA 58.079 58.079 57.395 0.683 RESID 78 (D): CB 43.334 43.334 40.374 2.960 RESID 78 (D): H 7.388 7.388 8.038 -0.650 RESID 79 (A): N 120.570 120.570 122.689 -2.119 RESID 79 (A): HA 3.724 3.724 3.862 -0.139 RESID 79 (A): CA 54.901 54.901 55.122 -0.221 RESID 79 (A): CB 19.746 19.746 18.220 1.526 RESID 79 (A): H 7.873 7.873 8.221 -0.348 RESID 80 (R): N 116.347 116.347 119.191 -2.844 RESID 80 (R): HA 3.808 3.808 4.038 -0.230 RESID 80 (R): CA 61.567 61.567 59.420 2.147 RESID 80 (R): CB 30.431 30.431 30.367 0.064 RESID 80 (R): H 8.117 8.117 7.989 0.128 RESID 81 (V): N 119.158 119.158 120.224 -1.066 RESID 81 (V): HA 3.668 3.668 3.844 -0.176 RESID 81 (V): CA 66.913 66.913 66.990 -0.077 RESID 81 (V): CB 31.772 31.772 31.699 0.073 RESID 81 (V): H 7.373 7.373 8.401 -1.028 RESID 82 (L): N 118.515 118.515 121.332 -2.817 RESID 82 (L): HA 4.112 4.112 3.924 0.188 RESID 82 (L): CA 58.255 58.255 58.693 -0.438 RESID 82 (L): CB 41.504 41.504 41.827 -0.323 RESID 82 (L): H 7.589 7.589 8.268 -0.679 RESID 83 (I): N 121.181 121.181 119.379 1.802 RESID 83 (I): HA 3.774 3.774 3.670 0.104 RESID 83 (I): CA 65.831 65.831 65.883 -0.052 RESID 83 (I): CB 38.588 38.588 38.030 0.558 RESID 83 (I): H 8.755 8.755 8.228 0.527 RESID 84 (F): N 123.192 123.192 120.165 3.027 RESID 84 (F): HA 4.162 4.162 4.149 0.013 RESID 84 (F): CA 62.656 62.656 62.382 0.274 RESID 84 (F): CB 39.064 39.064 39.172 -0.108 RESID 84 (F): H 8.683 8.683 8.632 0.051 RESID 85 (N): N 118.056 118.056 117.506 0.550 RESID 85 (N): HA 4.465 4.465 4.274 0.191 RESID 85 (N): CA 56.147 56.147 56.856 -0.709 RESID 85 (N): CB 37.903 37.903 38.458 -0.555 RESID 85 (N): H 8.892 8.892 8.683 0.209 RESID 86 (D): N 120.374 120.374 121.040 -0.666 RESID 86 (D): HA 4.452 4.452 4.401 0.051 RESID 86 (D): CA 57.297 57.297 58.031 -0.733 RESID 86 (D): CB 42.267 42.267 40.931 1.336 RESID 86 (D): H 8.146 8.146 8.309 -0.163 RESID 87 (W): N 121.401 121.401 121.800 -0.399 RESID 87 (W): HA 3.957 3.957 4.138 -0.181 RESID 87 (W): CA 61.787 61.787 61.770 0.017 RESID 87 (W): CB 27.946 27.946 29.584 -1.638 RESID 87 (W): H 8.121 8.121 8.558 -0.437 RESID 88 (E): N 117.779 117.779 118.384 -0.605 RESID 88 (E): HA 2.946 2.946 3.120 -0.174 RESID 88 (E): CA 59.670 59.670 59.291 0.379 RESID 88 (E): CB 29.540 29.540 29.128 0.412 RESID 88 (E): H 8.613 8.613 8.412 0.201 RESID 89 (E): N 116.209 116.209 120.214 -4.005 RESID 89 (E): HA 4.001 4.001 3.913 0.088 RESID 89 (E): CA 58.490 58.490 59.502 -1.012 RESID 89 (E): CB 29.888 29.888 29.550 0.338 RESID 89 (E): H 7.456 7.456 8.040 -0.584 RESID 90 (R): N 119.957 119.957 117.774 2.183 RESID 90 (R): HA 3.953 3.953 3.974 -0.021 RESID 90 (R): CA 58.577 58.577 58.824 -0.247 RESID 90 (R): CB 31.731 31.731 30.188 1.543 RESID 90 (R): H 8.134 8.134 8.160 -0.026 RESID 91 (K): N 118.871 118.871 120.747 -1.876 RESID 91 (K): HA 3.672 3.672 4.019 -0.347 RESID 91 (K): CA 57.710 57.710 58.694 -0.984 RESID 91 (K): CB 30.505 30.505 31.668 -1.163 RESID 91 (K): H 8.325 8.325 8.040 0.285 RESID 92 (R): N 117.453 117.453 118.710 -1.257 RESID 92 (R): HA 3.875 3.875 3.920 -0.045 RESID 92 (R): CA 58.881 58.881 58.504 0.377 RESID 92 (R): CB 29.785 29.785 30.092 -0.307 RESID 92 (R): H 7.069 7.069 7.772 -0.703 RESID 93 (S): N 110.842 110.842 113.803 -2.961 RESID 93 (S): HA 4.513 4.513 4.215 0.298 RESID 93 (S): CA 58.762 58.762 60.470 -1.708 RESID 93 (S): CB 64.164 64.164 63.913 0.251 RESID 93 (S): H 7.427 7.427 7.608 -0.181 RESID 94 (E): N 121.732 121.732 118.584 3.148 RESID 94 (E): HA 3.677 3.677 4.052 -0.375 RESID 94 (E): CA 52.886 52.886 52.879 0.007 RESID 94 (E): CB 30.054 30.054 30.509 -0.455 RESID 94 (E): H 7.629 7.629 7.761 -0.132 RESID 95 (P): HA 4.308 4.308 4.363 -0.055 RESID 95 (P): CA 64.631 64.631 64.230 0.401 RESID 95 (P): CB 31.484 31.484 31.841 -0.357 RESID 96 (W): N 115.321 115.321 116.972 -1.651 RESID 96 (W): HA 4.655 4.655 4.819 -0.164 RESID 96 (W): CA 56.766 56.766 53.431 3.335 RESID 96 (W): CB 28.016 28.016 28.335 -0.319 RESID 96 (W): H 6.840 6.840 6.836 0.004 RESID 97 (L): N 125.159 125.159 124.592 0.567 RESID 97 (L): HA 4.177 4.177 4.465 -0.288 RESID 97 (L): CA 56.099 56.099 54.044 2.055 RESID 97 (L): CB 43.228 43.228 42.506 0.722 RESID 97 (L): H 7.287 7.287 7.429 -0.142 RESID 98 (R): N 128.515 128.515 126.894 1.621 RESID 98 (R): HA 4.588 4.588 4.575 0.013 RESID 98 (R): CA 55.090 55.090 55.141 -0.050 RESID 98 (R): CB 31.336 31.336 30.768 0.568 RESID 98 (R): H 8.898 8.898 8.674 0.224 RESID 99 (L): N 127.834 127.834 123.291 4.543 RESID 99 (L): HA 3.596 3.596 4.382 -0.786 RESID 99 (L): CA 54.578 54.578 53.705 0.873 RESID 99 (L): CB 40.174 40.174 44.258 -4.084 RESID 99 (L): H 8.362 8.362 8.171 0.191 RESID 100 (D): N 127.038 127.038 127.050 -0.012 RESID 100 (D): HA 4.712 4.712 4.957 -0.245 RESID 100 (D): CA 53.014 53.014 54.222 -1.208 RESID 100 (D): CB 41.398 41.398 42.879 -1.481 RESID 100 (D): H 7.998 7.998 8.537 -0.539 RESID 101 (M): N 122.551 122.551 119.239 3.312 RESID 101 (M): HA 4.533 4.533 4.670 -0.137 RESID 101 (M): CA 53.583 53.583 55.058 -1.475 RESID 101 (M): CB 33.400 33.400 33.870 -0.470 RESID 101 (M): H 8.761 8.761 8.052 0.709 RESID 102 (S): N 116.261 116.261 118.155 -1.894 RESID 102 (S): HA 4.191 4.191 4.389 -0.198 RESID 102 (S): CA 58.655 58.655 57.878 0.777 RESID 102 (S): CB 64.764 64.764 64.215 0.549 RESID 102 (S): H 8.212 8.212 7.929 0.283 RESID 103 (D): N 121.700 121.700 122.490 -0.790 RESID 103 (D): HA 3.813 3.813 4.082 -0.269 RESID 103 (D): CA 57.468 57.468 57.651 -0.183 RESID 103 (D): CB 38.784 38.784 40.340 -1.556 RESID 103 (D): H 8.791 8.791 8.861 -0.070 RESID 104 (K): N 116.308 116.308 119.285 -2.977 RESID 104 (K): HA 3.781 3.781 4.349 -0.568 RESID 104 (K): CA 59.839 59.839 58.439 1.400 RESID 104 (K): CB 32.172 32.172 32.029 0.143 RESID 104 (K): H 7.886 7.886 8.453 -0.567 RESID 105 (A): N 122.364 122.364 122.753 -0.389 RESID 105 (A): HA 3.960 3.960 4.158 -0.198 RESID 105 (A): CA 55.038 55.038 54.953 0.085 RESID 105 (A): CB 17.941 17.941 18.065 -0.124 RESID 105 (A): H 7.343 7.343 7.537 -0.194 RESID 106 (I): N 119.713 119.713 119.465 0.248 RESID 106 (I): HA 3.478 3.478 3.605 -0.127 RESID 106 (I): CA 66.198 66.198 65.674 0.523 RESID 106 (I): CB 37.523 37.523 37.660 -0.137 RESID 106 (I): H 8.124 8.124 8.096 0.028 RESID 107 (F): N 117.557 117.557 118.707 -1.150 RESID 107 (F): HA 4.446 4.446 4.565 -0.119 RESID 107 (F): CA 56.927 56.927 59.893 -2.966 RESID 107 (F): CB 37.264 37.264 38.042 -0.778 RESID 107 (F): H 8.448 8.448 8.074 0.374 RESID 108 (R): N 117.407 117.407 118.509 -1.102 RESID 108 (R): HA 4.083 4.083 4.162 -0.079 RESID 108 (R): CA 58.629 58.629 58.782 -0.153 RESID 108 (R): CB 30.460 30.460 30.291 0.168 RESID 108 (R): H 7.568 7.568 8.173 -0.605 RESID 109 (R): N 117.561 117.561 118.598 -1.037 RESID 109 (R): HA 3.998 3.998 4.148 -0.150 RESID 109 (R): CA 57.555 57.555 57.762 -0.207 RESID 109 (R): CB 31.587 31.587 31.349 0.238 RESID 109 (R): H 7.281 7.281 7.881 -0.600 RESID 110 (Y): N 116.115 116.115 118.062 -1.947 RESID 110 (Y): HA 5.328 5.328 5.117 0.211 RESID 110 (Y): CA 54.502 54.502 55.140 -0.638 RESID 110 (Y): CB 38.489 38.489 39.163 -0.674 RESID 110 (Y): H 8.877 8.877 8.309 0.568 RESID 111 (P): HA 4.479 4.479 4.637 -0.158 RESID 111 (P): CA 64.793 64.793 64.355 0.438 RESID 111 (P): CB 31.671 31.671 32.179 -0.508 RESID 112 (H): N 116.277 116.277 116.819 -0.542 RESID 112 (H): HA 4.432 4.432 4.506 -0.074 RESID 112 (H): CA 58.474 58.474 57.565 0.909 RESID 112 (H): CB 28.821 28.821 27.989 0.832 RESID 112 (H): H 8.300 8.300 8.501 -0.201 RESID 113 (L): N 120.770 120.770 119.595 1.175 RESID 113 (L): HA 4.101 4.101 4.233 -0.132 RESID 113 (L): CA 54.203 54.203 55.104 -0.901 RESID 113 (L): CB 41.877 41.877 40.362 1.515 RESID 113 (L): H 7.518 7.518 7.198 0.320 N HA C CA CB H RESID 60 (L): -0.360 -0.020 ----- -0.250 0.011 -0.165 RESID 61 (A): 0.816 -0.015 ----- 0.246 0.049 0.281 RESID 62 (A): 1.097 -0.352 ----- 0.876 -0.933 -0.445 RESID 63 (L): -1.787 -0.121 ----- -0.941 -1.190 -0.243 RESID 64 (H): 3.369 -0.339 ----- 0.892 -0.144 -0.086 RESID 65 (A): ----- -0.011 ----- 0.539 -0.051 ----- RESID 66 (D): -0.676 -0.086 ----- -0.950 -1.411 -0.016 RESID 67 (G): -3.558 ----- ----- 0.221 ----- 0.046 RESID 68 (P): ----- -0.131 ----- -0.788 -0.086 ----- RESID 69 (H): 1.524 -0.035 ----- 0.329 0.144 0.398 RESID 70 (A): -1.279 -0.536 ----- 0.092 -0.097 -0.596 RESID 71 (G): -3.132 ----- ----- 0.340 ----- 0.173 RESID 72 (L): -2.855 0.192 ----- -0.057 -0.126 0.136 RESID 73 (P): ----- 0.200 ----- -1.268 -0.745 ----- RESID 74 (V): 0.622 -0.380 ----- 1.525 -0.791 -0.619 RESID 75 (T): -1.819 0.455 ----- 0.397 2.323 0.469 RESID 76 (R): ----- 0.107 ----- ----- ----- ----- RESID 77 (S): -0.878 0.036 ----- -1.618 -0.412 -0.079 RESID 78 (D): -1.476 0.105 ----- 0.683 2.960 -0.650 RESID 79 (A): -2.119 -0.139 ----- -0.221 1.526 -0.348 RESID 80 (R): -2.844 -0.230 ----- 2.147 0.064 0.128 RESID 81 (V): -1.066 -0.176 ----- -0.077 0.073 -1.028 RESID 82 (L): -2.817 0.188 ----- -0.438 -0.323 -0.679 RESID 83 (I): 1.802 0.104 ----- -0.052 0.558 0.527 RESID 84 (F): 3.027 0.013 ----- 0.274 -0.108 0.051 RESID 85 (N): 0.550 0.191 ----- -0.709 -0.555 0.209 RESID 86 (D): -0.666 0.051 ----- -0.733 1.336 -0.163 RESID 87 (W): -0.399 -0.181 ----- 0.017 -1.638 -0.437 RESID 88 (E): -0.605 -0.174 ----- 0.379 0.412 0.201 RESID 89 (E): -4.005 0.088 ----- -1.012 0.338 -0.584 RESID 90 (R): 2.183 -0.021 ----- -0.247 1.543 -0.026 RESID 91 (K): -1.876 -0.347 ----- -0.984 -1.163 0.285 RESID 92 (R): -1.257 -0.045 ----- 0.377 -0.307 -0.703 RESID 93 (S): -2.961 0.298 ----- -1.708 0.251 -0.181 RESID 94 (E): 3.148 -0.375 ----- 0.007 -0.455 -0.132 RESID 95 (P): ----- -0.055 ----- 0.401 -0.357 ----- RESID 96 (W): -1.651 -0.164 ----- 3.335 -0.319 0.004 RESID 97 (L): 0.567 -0.288 ----- 2.055 0.722 -0.142 RESID 98 (R): 1.621 0.013 ----- -0.050 0.568 0.224 RESID 99 (L): 4.543 -0.786 ----- 0.873 -4.084 0.191 RESID 100 (D): -0.012 -0.245 ----- -1.208 -1.481 -0.539 RESID 101 (M): 3.312 -0.137 ----- -1.475 -0.470 0.709 RESID 102 (S): -1.894 -0.198 ----- 0.777 0.549 0.283 RESID 103 (D): -0.790 -0.269 ----- -0.183 -1.556 -0.070 RESID 104 (K): -2.977 -0.568 ----- 1.400 0.143 -0.567 RESID 105 (A): -0.389 -0.198 ----- 0.085 -0.124 -0.194 RESID 106 (I): 0.248 -0.127 ----- 0.523 -0.137 0.028 RESID 107 (F): -1.150 -0.119 ----- -2.966 -0.778 0.374 RESID 108 (R): -1.102 -0.079 ----- -0.153 0.168 -0.605 RESID 109 (R): -1.037 -0.150 ----- -0.207 0.238 -0.600 RESID 110 (Y): -1.947 0.211 ----- -0.638 -0.674 0.568 RESID 111 (P): ----- -0.158 ----- 0.438 -0.508 ----- RESID 112 (H): -0.542 -0.074 ----- 0.909 0.832 -0.201 RESID 113 (L): 1.175 -0.132 ----- -0.901 1.515 0.320 DATA CS_STAT_INFO N RMS: 2.015 ppm Count: 49 Average Difference: 0.434 +/- 1.988 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 57 Average Difference: 0.067 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.030 ppm Count: 54 Average Difference: -0.015 +/- 1.039 ppm DATA CS_STAT_INFO CB RMS: 1.071 ppm Count: 52 Average Difference: 0.104 +/- 1.076 ppm DATA CS_STAT_INFO HN RMS: 0.400 ppm Count: 49 Average Difference: 0.090 +/- 0.394 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 59 (A): N 123.352 123.352 123.300 0.052 RESID 59 (A): HA 4.284 4.284 4.498 -0.214 RESID 59 (A): CA 52.296 52.296 51.614 0.682 RESID 59 (A): CB 19.633 19.633 20.632 -0.999 RESID 59 (A): H 7.997 7.997 8.165 -0.168 RESID 60 (L): N 120.985 120.985 121.082 -0.097 RESID 60 (L): HA 4.453 4.453 4.444 0.009 RESID 60 (L): CA 54.287 54.287 54.751 -0.464 RESID 60 (L): CB 43.255 43.255 42.651 0.604 RESID 60 (L): H 8.169 8.169 8.346 -0.177 RESID 61 (A): N 125.303 125.303 124.054 1.249 RESID 61 (A): HA 4.497 4.497 4.629 -0.132 RESID 61 (A): CA 51.227 51.227 50.925 0.302 RESID 61 (A): CB 20.176 20.176 21.675 -1.499 RESID 61 (A): H 8.445 8.445 8.092 0.353 RESID 62 (A): N 127.804 127.804 126.125 1.679 RESID 62 (A): HA 4.316 4.316 4.672 -0.356 RESID 62 (A): CA 52.009 52.009 51.132 0.877 RESID 62 (A): CB 18.985 18.985 19.913 -0.928 RESID 62 (A): H 8.583 8.583 9.061 -0.478 RESID 63 (L): N 120.096 120.096 121.289 -1.193 RESID 63 (L): HA 4.884 4.884 4.992 -0.108 RESID 63 (L): CA 51.892 51.892 52.808 -0.916 RESID 63 (L): CB 44.132 44.132 45.398 -1.266 RESID 63 (L): H 8.077 8.077 8.251 -0.174 RESID 64 (H): N 122.245 122.245 118.858 3.387 RESID 64 (H): HA 4.240 4.240 4.592 -0.352 RESID 64 (H): CA 58.026 58.026 57.018 1.008 RESID 64 (H): CB 31.338 31.338 31.351 -0.013 RESID 64 (H): H 8.629 8.629 8.655 -0.026 RESID 65 (A): HA 4.350 4.350 4.285 0.065 RESID 65 (A): CA 53.349 53.349 53.219 0.129 RESID 65 (A): CB 19.718 19.718 19.672 0.046 RESID 66 (D): N 115.211 115.211 114.932 0.279 RESID 66 (D): HA 4.689 4.689 4.730 -0.041 RESID 66 (D): CA 52.522 52.522 53.253 -0.731 RESID 66 (D): CB 42.751 42.751 42.799 -0.048 RESID 66 (D): H 7.869 7.869 7.790 0.079 RESID 67 (G): N 105.349 105.349 109.779 -4.430 RESID 67 (G): CA 45.266 45.266 45.059 0.207 RESID 67 (G): H 8.441 8.441 8.378 0.063 RESID 68 (P): HA 4.119 4.119 4.256 -0.137 RESID 68 (P): CA 64.204 64.204 65.005 -0.801 RESID 68 (P): CB 31.521 31.521 31.618 -0.097 RESID 69 (H): N 116.893 116.893 115.417 1.476 RESID 69 (H): HA 4.685 4.685 4.728 -0.043 RESID 69 (H): CA 52.986 52.986 52.602 0.384 RESID 69 (H): CB 29.477 29.477 29.268 0.209 RESID 69 (H): H 8.503 8.503 8.155 0.348 RESID 70 (A): N 120.705 120.705 122.010 -1.305 RESID 70 (A): HA 3.567 3.567 4.113 -0.546 RESID 70 (A): CA 53.779 53.779 53.677 0.102 RESID 70 (A): CB 18.200 18.200 18.279 -0.079 RESID 70 (A): H 6.892 6.892 7.482 -0.590 RESID 71 (G): N 109.407 109.407 112.508 -3.101 RESID 71 (G): CA 45.346 45.346 45.008 0.339 RESID 71 (G): H 9.144 9.144 8.969 0.175 RESID 72 (L): N 119.969 119.969 122.676 -2.707 RESID 72 (L): HA 4.860 4.860 4.687 0.173 RESID 72 (L): CA 52.076 52.076 52.008 0.068 RESID 72 (L): CB 41.464 41.464 41.648 -0.184 RESID 72 (L): H 8.255 8.255 8.213 0.042 RESID 73 (P): HA 4.838 4.838 4.697 0.141 RESID 73 (P): CA 61.510 61.510 62.747 -1.237 RESID 73 (P): CB 31.407 31.407 32.219 -0.812 RESID 74 (V): N 121.438 121.438 119.814 1.624 RESID 74 (V): HA 3.489 3.489 3.965 -0.476 RESID 74 (V): CA 65.653 65.653 64.285 1.368 RESID 74 (V): CB 31.323 31.323 32.282 -0.959 RESID 74 (V): H 7.729 7.729 8.240 -0.511 RESID 75 (T): N 108.826 108.826 109.688 -0.862 RESID 75 (T): HA 5.015 5.015 4.633 0.382 RESID 75 (T): CA 59.822 59.822 59.129 0.693 RESID 75 (T): CB 74.087 74.087 71.885 2.201 RESID 75 (T): H 8.763 8.763 8.228 0.535 RESID 76 (R): HA 3.930 3.930 3.820 0.110 RESID 77 (S): N 114.493 114.493 115.509 -1.016 RESID 77 (S): HA 4.133 4.133 4.079 0.054 RESID 77 (S): CA 60.600 60.600 62.123 -1.523 RESID 77 (S): CB 62.378 62.378 62.751 -0.373 RESID 77 (S): H 8.231 8.231 8.407 -0.176 RESID 78 (D): N 120.698 120.698 122.603 -1.905 RESID 78 (D): HA 4.408 4.408 4.312 0.096 RESID 78 (D): CA 58.079 58.079 57.380 0.699 RESID 78 (D): CB 43.334 43.334 40.367 2.967 RESID 78 (D): H 7.388 7.388 7.985 -0.597 RESID 79 (A): N 120.570 120.570 122.630 -2.060 RESID 79 (A): HA 3.724 3.724 3.864 -0.140 RESID 79 (A): CA 54.901 54.901 55.121 -0.220 RESID 79 (A): CB 19.746 19.746 18.236 1.510 RESID 79 (A): H 7.873 7.873 8.169 -0.296 RESID 80 (R): N 116.347 116.347 119.101 -2.754 RESID 80 (R): HA 3.808 3.808 4.021 -0.213 RESID 80 (R): CA 61.567 61.567 59.483 2.084 RESID 80 (R): CB 30.431 30.431 30.365 0.066 RESID 80 (R): H 8.117 8.117 8.195 -0.078 RESID 81 (V): N 119.158 119.158 120.068 -0.910 RESID 81 (V): HA 3.668 3.668 3.837 -0.169 RESID 81 (V): CA 66.913 66.913 66.937 -0.024 RESID 81 (V): CB 31.772 31.772 31.698 0.074 RESID 81 (V): H 7.373 7.373 8.255 -0.882 RESID 82 (L): N 118.515 118.515 121.382 -2.867 RESID 82 (L): HA 4.112 4.112 3.872 0.240 RESID 82 (L): CA 58.255 58.255 58.591 -0.336 RESID 82 (L): CB 41.504 41.504 41.518 -0.014 RESID 82 (L): H 7.589 7.589 8.346 -0.757 RESID 83 (I): N 121.181 121.181 119.635 1.546 RESID 83 (I): HA 3.774 3.774 3.645 0.129 RESID 83 (I): CA 65.831 65.831 65.790 0.041 RESID 83 (I): CB 38.588 38.588 37.909 0.679 RESID 83 (I): H 8.755 8.755 8.203 0.552 RESID 84 (F): N 123.192 123.192 119.883 3.309 RESID 84 (F): HA 4.162 4.162 4.035 0.127 RESID 84 (F): CA 62.656 62.656 62.268 0.388 RESID 84 (F): CB 39.064 39.064 39.070 -0.006 RESID 84 (F): H 8.683 8.683 8.645 0.038 RESID 85 (N): N 118.056 118.056 117.496 0.560 RESID 85 (N): HA 4.465 4.465 4.306 0.159 RESID 85 (N): CA 56.147 56.147 56.292 -0.145 RESID 85 (N): CB 37.903 37.903 38.188 -0.285 RESID 85 (N): H 8.892 8.892 8.632 0.260 RESID 86 (D): N 120.374 120.374 121.211 -0.837 RESID 86 (D): HA 4.452 4.452 4.408 0.044 RESID 86 (D): CA 57.297 57.297 58.156 -0.859 RESID 86 (D): CB 42.267 42.267 40.864 1.403 RESID 86 (D): H 8.146 8.146 8.305 -0.159 RESID 87 (W): N 121.401 121.401 121.785 -0.384 RESID 87 (W): HA 3.957 3.957 4.107 -0.150 RESID 87 (W): CA 61.787 61.787 61.419 0.368 RESID 87 (W): CB 27.946 27.946 29.498 -1.552 RESID 87 (W): H 8.121 8.121 8.478 -0.357 RESID 88 (E): N 117.779 117.779 118.701 -0.922 RESID 88 (E): HA 2.946 2.946 3.166 -0.220 RESID 88 (E): CA 59.670 59.670 59.460 0.210 RESID 88 (E): CB 29.540 29.540 28.761 0.779 RESID 88 (E): H 8.613 8.613 8.266 0.347 RESID 89 (E): N 116.209 116.209 119.571 -3.362 RESID 89 (E): HA 4.001 4.001 3.927 0.074 RESID 89 (E): CA 58.490 58.490 59.295 -0.805 RESID 89 (E): CB 29.888 29.888 29.478 0.410 RESID 89 (E): H 7.456 7.456 7.911 -0.455 RESID 90 (R): N 119.957 119.957 118.193 1.764 RESID 90 (R): HA 3.953 3.953 4.004 -0.051 RESID 90 (R): CA 58.577 58.577 57.494 1.083 RESID 90 (R): CB 31.731 31.731 29.725 2.006 RESID 90 (R): H 8.134 8.134 8.231 -0.097 RESID 91 (K): N 118.871 118.871 121.025 -2.154 RESID 91 (K): HA 3.672 3.672 4.034 -0.362 RESID 91 (K): CA 57.710 57.710 58.621 -0.911 RESID 91 (K): CB 30.505 30.505 31.650 -1.145 RESID 91 (K): H 8.325 8.325 7.999 0.326 RESID 92 (R): N 117.453 117.453 118.577 -1.124 RESID 92 (R): HA 3.875 3.875 3.974 -0.099 RESID 92 (R): CA 58.881 58.881 58.641 0.240 RESID 92 (R): CB 29.785 29.785 30.145 -0.360 RESID 92 (R): H 7.069 7.069 7.841 -0.772 RESID 93 (S): N 110.842 110.842 113.727 -2.885 RESID 93 (S): HA 4.513 4.513 4.229 0.284 RESID 93 (S): CA 58.762 58.762 60.515 -1.753 RESID 93 (S): CB 64.164 64.164 63.923 0.241 RESID 93 (S): H 7.427 7.427 7.733 -0.306 RESID 94 (E): N 121.732 121.732 118.738 2.994 RESID 94 (E): HA 3.677 3.677 4.034 -0.357 RESID 94 (E): CA 52.886 52.886 52.849 0.037 RESID 94 (E): CB 30.054 30.054 30.241 -0.186 RESID 94 (E): H 7.629 7.629 7.766 -0.137 RESID 95 (P): HA 4.308 4.308 4.369 -0.061 RESID 95 (P): CA 64.631 64.631 63.590 1.042 RESID 95 (P): CB 31.484 31.484 32.127 -0.643 RESID 96 (W): N 115.321 115.321 114.969 0.352 RESID 96 (W): HA 4.655 4.655 4.784 -0.129 RESID 96 (W): CA 56.766 56.766 54.964 1.802 RESID 96 (W): CB 28.016 28.016 28.980 -0.964 RESID 96 (W): H 6.840 6.840 6.951 -0.111 RESID 97 (L): N 125.159 125.159 124.009 1.150 RESID 97 (L): HA 4.177 4.177 4.436 -0.259 RESID 97 (L): CA 56.099 56.099 54.773 1.326 RESID 97 (L): CB 43.228 43.228 42.221 1.007 RESID 97 (L): H 7.287 7.287 7.316 -0.029 RESID 98 (R): N 128.515 128.515 127.463 1.052 RESID 98 (R): HA 4.588 4.588 4.665 -0.077 RESID 98 (R): CA 55.090 55.090 55.709 -0.619 RESID 98 (R): CB 31.336 31.336 31.443 -0.107 RESID 98 (R): H 8.898 8.898 8.683 0.215 RESID 99 (L): N 127.834 127.834 126.006 1.828 RESID 99 (L): HA 3.596 3.596 4.252 -0.656 RESID 99 (L): CA 54.578 54.578 53.901 0.677 RESID 99 (L): CB 40.174 40.174 41.835 -1.661 RESID 99 (L): H 8.362 8.362 8.589 -0.227 RESID 100 (D): N 127.038 127.038 126.623 0.415 RESID 100 (D): HA 4.712 4.712 4.847 -0.135 RESID 100 (D): CA 53.014 53.014 54.070 -1.056 RESID 100 (D): CB 41.398 41.398 43.220 -1.822 RESID 100 (D): H 7.998 7.998 8.451 -0.453 RESID 101 (M): N 122.551 122.551 119.533 3.018 RESID 101 (M): HA 4.533 4.533 4.617 -0.084 RESID 101 (M): CA 53.583 53.583 54.877 -1.294 RESID 101 (M): CB 33.400 33.400 33.302 0.098 RESID 101 (M): H 8.761 8.761 7.928 0.833 RESID 102 (S): N 116.261 116.261 117.012 -0.751 RESID 102 (S): HA 4.191 4.191 4.443 -0.252 RESID 102 (S): CA 58.655 58.655 57.489 1.166 RESID 102 (S): CB 64.764 64.764 65.141 -0.377 RESID 102 (S): H 8.212 8.212 7.957 0.255 RESID 103 (D): N 121.700 121.700 124.173 -2.473 RESID 103 (D): HA 3.813 3.813 4.036 -0.223 RESID 103 (D): CA 57.468 57.468 57.383 0.085 RESID 103 (D): CB 38.784 38.784 40.505 -1.721 RESID 103 (D): H 8.791 8.791 8.791 0.000 RESID 104 (K): N 116.308 116.308 119.092 -2.784 RESID 104 (K): HA 3.781 3.781 4.219 -0.438 RESID 104 (K): CA 59.839 59.839 59.290 0.549 RESID 104 (K): CB 32.172 32.172 32.275 -0.103 RESID 104 (K): H 7.886 7.886 7.645 0.241 RESID 105 (A): N 122.364 122.364 122.866 -0.502 RESID 105 (A): HA 3.960 3.960 4.169 -0.209 RESID 105 (A): CA 55.038 55.038 54.769 0.269 RESID 105 (A): CB 17.941 17.941 17.999 -0.058 RESID 105 (A): H 7.343 7.343 7.362 -0.019 RESID 106 (I): N 119.713 119.713 119.278 0.435 RESID 106 (I): HA 3.478 3.478 3.639 -0.161 RESID 106 (I): CA 66.198 66.198 65.668 0.530 RESID 106 (I): CB 37.523 37.523 37.729 -0.206 RESID 106 (I): H 8.124 8.124 8.218 -0.094 RESID 107 (F): N 117.557 117.557 119.128 -1.571 RESID 107 (F): HA 4.446 4.446 4.531 -0.085 RESID 107 (F): CA 56.927 56.927 59.048 -2.121 RESID 107 (F): CB 37.264 37.264 37.908 -0.644 RESID 107 (F): H 8.448 8.448 8.090 0.358 RESID 108 (R): N 117.407 117.407 118.234 -0.827 RESID 108 (R): HA 4.083 4.083 4.173 -0.090 RESID 108 (R): CA 58.629 58.629 58.390 0.239 RESID 108 (R): CB 30.460 30.460 29.991 0.469 RESID 108 (R): H 7.568 7.568 8.363 -0.795 RESID 109 (R): N 117.561 117.561 118.051 -0.490 RESID 109 (R): HA 3.998 3.998 4.147 -0.149 RESID 109 (R): CA 57.555 57.555 58.275 -0.720 RESID 109 (R): CB 31.587 31.587 31.615 -0.028 RESID 109 (R): H 7.281 7.281 7.883 -0.602 RESID 110 (Y): N 116.115 116.115 117.623 -1.508 RESID 110 (Y): HA 5.328 5.328 5.113 0.215 RESID 110 (Y): CA 54.502 54.502 55.067 -0.565 RESID 110 (Y): CB 38.489 38.489 39.379 -0.890 RESID 110 (Y): H 8.877 8.877 8.302 0.575 RESID 111 (P): HA 4.479 4.479 4.546 -0.067 RESID 111 (P): CA 64.793 64.793 64.406 0.387 RESID 111 (P): CB 31.671 31.671 32.117 -0.446 RESID 112 (H): N 116.277 116.277 116.882 -0.605 RESID 112 (H): HA 4.432 4.432 4.472 -0.040 RESID 112 (H): CA 58.474 58.474 57.664 0.810 RESID 112 (H): CB 28.821 28.821 28.056 0.765 RESID 112 (H): H 8.300 8.300 8.458 -0.158 RESID 113 (L): N 120.770 120.770 119.645 1.125 RESID 113 (L): HA 4.101 4.101 4.133 -0.032 RESID 113 (L): CA 54.203 54.203 55.258 -1.055 RESID 113 (L): CB 41.877 41.877 40.498 1.379 RESID 113 (L): H 7.518 7.518 7.048 0.470 N HA C CA CB H RESID 60 (L): -0.097 0.009 ----- -0.464 0.604 -0.177 RESID 61 (A): 1.249 -0.132 ----- 0.302 -1.499 0.353 RESID 62 (A): 1.679 -0.356 ----- 0.877 -0.928 -0.478 RESID 63 (L): -1.193 -0.108 ----- -0.916 -1.266 -0.174 RESID 64 (H): 3.387 -0.352 ----- 1.008 -0.013 -0.026 RESID 65 (A): ----- 0.065 ----- 0.129 0.046 ----- RESID 66 (D): 0.279 -0.041 ----- -0.731 -0.048 0.079 RESID 67 (G): -4.430 ----- ----- 0.207 ----- 0.063 RESID 68 (P): ----- -0.137 ----- -0.801 -0.097 ----- RESID 69 (H): 1.476 -0.043 ----- 0.384 0.209 0.348 RESID 70 (A): -1.305 -0.546 ----- 0.102 -0.079 -0.590 RESID 71 (G): -3.101 ----- ----- 0.339 ----- 0.175 RESID 72 (L): -2.707 0.173 ----- 0.068 -0.184 0.042 RESID 73 (P): ----- 0.141 ----- -1.237 -0.812 ----- RESID 74 (V): 1.624 -0.476 ----- 1.368 -0.959 -0.511 RESID 75 (T): -0.862 0.382 ----- 0.693 2.201 0.535 RESID 76 (R): ----- 0.110 ----- ----- ----- ----- RESID 77 (S): -1.016 0.054 ----- -1.523 -0.373 -0.176 RESID 78 (D): -1.905 0.096 ----- 0.699 2.967 -0.597 RESID 79 (A): -2.060 -0.140 ----- -0.220 1.510 -0.296 RESID 80 (R): -2.754 -0.213 ----- 2.084 0.066 -0.078 RESID 81 (V): -0.910 -0.169 ----- -0.024 0.074 -0.882 RESID 82 (L): -2.867 0.240 ----- -0.336 -0.014 -0.757 RESID 83 (I): 1.546 0.129 ----- 0.041 0.679 0.552 RESID 84 (F): 3.309 0.127 ----- 0.388 -0.006 0.038 RESID 85 (N): 0.560 0.159 ----- -0.145 -0.285 0.260 RESID 86 (D): -0.837 0.044 ----- -0.859 1.403 -0.159 RESID 87 (W): -0.384 -0.150 ----- 0.368 -1.552 -0.357 RESID 88 (E): -0.922 -0.220 ----- 0.210 0.779 0.347 RESID 89 (E): -3.362 0.074 ----- -0.805 0.410 -0.455 RESID 90 (R): 1.764 -0.051 ----- 1.083 2.006 -0.097 RESID 91 (K): -2.154 -0.362 ----- -0.911 -1.145 0.326 RESID 92 (R): -1.124 -0.099 ----- 0.240 -0.360 -0.772 RESID 93 (S): -2.885 0.284 ----- -1.753 0.241 -0.306 RESID 94 (E): 2.994 -0.357 ----- 0.037 -0.186 -0.137 RESID 95 (P): ----- -0.061 ----- 1.042 -0.643 ----- RESID 96 (W): 0.352 -0.129 ----- 1.802 -0.964 -0.111 RESID 97 (L): 1.150 -0.259 ----- 1.326 1.007 -0.029 RESID 98 (R): 1.052 -0.077 ----- -0.619 -0.107 0.215 RESID 99 (L): 1.828 -0.656 ----- 0.677 -1.661 -0.227 RESID 100 (D): 0.415 -0.135 ----- -1.056 -1.822 -0.453 RESID 101 (M): 3.018 -0.084 ----- -1.294 0.098 0.833 RESID 102 (S): -0.751 -0.252 ----- 1.166 -0.377 0.255 RESID 103 (D): -2.473 -0.223 ----- 0.085 -1.721 0.000 RESID 104 (K): -2.784 -0.438 ----- 0.549 -0.103 0.241 RESID 105 (A): -0.502 -0.209 ----- 0.269 -0.058 -0.019 RESID 106 (I): 0.435 -0.161 ----- 0.530 -0.206 -0.094 RESID 107 (F): -1.571 -0.085 ----- -2.121 -0.644 0.358 RESID 108 (R): -0.827 -0.090 ----- 0.239 0.469 -0.795 RESID 109 (R): -0.490 -0.149 ----- -0.720 -0.028 -0.602 RESID 110 (Y): -1.508 0.215 ----- -0.565 -0.890 0.575 RESID 111 (P): ----- -0.067 ----- 0.387 -0.446 ----- RESID 112 (H): -0.605 -0.040 ----- 0.810 0.765 -0.158 RESID 113 (L): 1.125 -0.032 ----- -1.055 1.379 0.470 DATA CS_STAT_INFO N RMS: 1.901 ppm Count: 49 Average Difference: 0.390 +/- 1.880 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 57 Average Difference: 0.057 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.882 ppm Count: 54 Average Difference: -0.038 +/- 0.890 ppm DATA CS_STAT_INFO CB RMS: 0.989 ppm Count: 52 Average Difference: 0.069 +/- 0.996 ppm DATA CS_STAT_INFO HN RMS: 0.400 ppm Count: 49 Average Difference: 0.074 +/- 0.398 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 59 (A): N 123.352 123.352 122.952 0.400 RESID 59 (A): HA 4.284 4.284 4.513 -0.229 RESID 59 (A): CA 52.296 52.296 52.354 -0.058 RESID 59 (A): CB 19.633 19.633 19.806 -0.173 RESID 59 (A): H 7.997 7.997 7.806 0.191 RESID 60 (L): N 120.985 120.985 120.551 0.434 RESID 60 (L): HA 4.453 4.453 4.471 -0.018 RESID 60 (L): CA 54.287 54.287 54.493 -0.206 RESID 60 (L): CB 43.255 43.255 43.587 -0.332 RESID 60 (L): H 8.169 8.169 8.034 0.135 RESID 61 (A): N 125.303 125.303 123.782 1.521 RESID 61 (A): HA 4.497 4.497 4.693 -0.196 RESID 61 (A): CA 51.227 51.227 50.818 0.409 RESID 61 (A): CB 20.176 20.176 20.742 -0.566 RESID 61 (A): H 8.445 8.445 8.274 0.171 RESID 62 (A): N 127.804 127.804 126.247 1.557 RESID 62 (A): HA 4.316 4.316 4.713 -0.397 RESID 62 (A): CA 52.009 52.009 50.901 1.108 RESID 62 (A): CB 18.985 18.985 20.102 -1.117 RESID 62 (A): H 8.583 8.583 9.046 -0.463 RESID 63 (L): N 120.096 120.096 121.166 -1.070 RESID 63 (L): HA 4.884 4.884 4.993 -0.109 RESID 63 (L): CA 51.892 51.892 52.847 -0.955 RESID 63 (L): CB 44.132 44.132 45.387 -1.255 RESID 63 (L): H 8.077 8.077 8.284 -0.207 RESID 64 (H): N 122.245 122.245 118.911 3.334 RESID 64 (H): HA 4.240 4.240 4.610 -0.370 RESID 64 (H): CA 58.026 58.026 57.000 1.026 RESID 64 (H): CB 31.338 31.338 31.424 -0.086 RESID 64 (H): H 8.629 8.629 8.719 -0.090 RESID 65 (A): HA 4.350 4.350 4.356 -0.006 RESID 65 (A): CA 53.349 53.349 52.892 0.457 RESID 65 (A): CB 19.718 19.718 19.757 -0.039 RESID 66 (D): N 115.211 115.211 115.767 -0.556 RESID 66 (D): HA 4.689 4.689 4.778 -0.089 RESID 66 (D): CA 52.522 52.522 53.465 -0.943 RESID 66 (D): CB 42.751 42.751 44.172 -1.421 RESID 66 (D): H 7.869 7.869 7.892 -0.023 RESID 67 (G): N 105.349 105.349 108.869 -3.520 RESID 67 (G): CA 45.266 45.266 45.021 0.245 RESID 67 (G): H 8.441 8.441 8.392 0.049 RESID 68 (P): HA 4.119 4.119 4.251 -0.132 RESID 68 (P): CA 64.204 64.204 64.999 -0.795 RESID 68 (P): CB 31.521 31.521 31.615 -0.094 RESID 69 (H): N 116.893 116.893 115.407 1.486 RESID 69 (H): HA 4.685 4.685 4.734 -0.049 RESID 69 (H): CA 52.986 52.986 52.648 0.338 RESID 69 (H): CB 29.477 29.477 29.320 0.157 RESID 69 (H): H 8.503 8.503 8.144 0.359 RESID 70 (A): N 120.705 120.705 122.004 -1.299 RESID 70 (A): HA 3.567 3.567 4.106 -0.539 RESID 70 (A): CA 53.779 53.779 53.697 0.082 RESID 70 (A): CB 18.200 18.200 18.298 -0.098 RESID 70 (A): H 6.892 6.892 7.487 -0.595 RESID 71 (G): N 109.407 109.407 112.544 -3.137 RESID 71 (G): CA 45.346 45.346 45.010 0.336 RESID 71 (G): H 9.144 9.144 8.974 0.170 RESID 72 (L): N 119.969 119.969 122.802 -2.833 RESID 72 (L): HA 4.860 4.860 4.690 0.170 RESID 72 (L): CA 52.076 52.076 52.134 -0.058 RESID 72 (L): CB 41.464 41.464 41.583 -0.119 RESID 72 (L): H 8.255 8.255 8.126 0.129 RESID 73 (P): HA 4.838 4.838 4.677 0.161 RESID 73 (P): CA 61.510 61.510 62.773 -1.264 RESID 73 (P): CB 31.407 31.407 32.196 -0.789 RESID 74 (V): N 121.438 121.438 120.452 0.986 RESID 74 (V): HA 3.489 3.489 3.852 -0.363 RESID 74 (V): CA 65.653 65.653 64.202 1.451 RESID 74 (V): CB 31.323 31.323 32.107 -0.784 RESID 74 (V): H 7.729 7.729 8.277 -0.548 RESID 75 (T): N 108.826 108.826 109.651 -0.825 RESID 75 (T): HA 5.015 5.015 4.611 0.404 RESID 75 (T): CA 59.822 59.822 59.232 0.590 RESID 75 (T): CB 74.087 74.087 71.836 2.251 RESID 75 (T): H 8.763 8.763 8.151 0.612 RESID 76 (R): HA 3.930 3.930 3.690 0.240 RESID 77 (S): N 114.493 114.493 114.026 0.467 RESID 77 (S): HA 4.133 4.133 4.178 -0.045 RESID 77 (S): CA 60.600 60.600 61.376 -0.776 RESID 77 (S): CB 62.378 62.378 62.661 -0.283 RESID 77 (S): H 8.231 8.231 8.314 -0.083 RESID 78 (D): N 120.698 120.698 122.656 -1.958 RESID 78 (D): HA 4.408 4.408 4.329 0.080 RESID 78 (D): CA 58.079 58.079 57.370 0.709 RESID 78 (D): CB 43.334 43.334 40.363 2.971 RESID 78 (D): H 7.388 7.388 8.013 -0.625 RESID 79 (A): N 120.570 120.570 122.618 -2.048 RESID 79 (A): HA 3.724 3.724 3.836 -0.112 RESID 79 (A): CA 54.901 54.901 55.101 -0.200 RESID 79 (A): CB 19.746 19.746 18.211 1.535 RESID 79 (A): H 7.873 7.873 8.312 -0.439 RESID 80 (R): N 116.347 116.347 119.104 -2.757 RESID 80 (R): HA 3.808 3.808 4.037 -0.229 RESID 80 (R): CA 61.567 61.567 59.465 2.102 RESID 80 (R): CB 30.431 30.431 30.395 0.036 RESID 80 (R): H 8.117 8.117 8.110 0.007 RESID 81 (V): N 119.158 119.158 120.144 -0.986 RESID 81 (V): HA 3.668 3.668 3.855 -0.187 RESID 81 (V): CA 66.913 66.913 66.957 -0.044 RESID 81 (V): CB 31.772 31.772 31.728 0.044 RESID 81 (V): H 7.373 7.373 8.243 -0.870 RESID 82 (L): N 118.515 118.515 121.131 -2.616 RESID 82 (L): HA 4.112 4.112 3.920 0.192 RESID 82 (L): CA 58.255 58.255 58.606 -0.351 RESID 82 (L): CB 41.504 41.504 41.541 -0.037 RESID 82 (L): H 7.589 7.589 8.315 -0.726 RESID 83 (I): N 121.181 121.181 119.459 1.722 RESID 83 (I): HA 3.774 3.774 3.653 0.121 RESID 83 (I): CA 65.831 65.831 65.704 0.127 RESID 83 (I): CB 38.588 38.588 37.955 0.633 RESID 83 (I): H 8.755 8.755 8.207 0.548 RESID 84 (F): N 123.192 123.192 119.643 3.549 RESID 84 (F): HA 4.162 4.162 4.031 0.131 RESID 84 (F): CA 62.656 62.656 61.852 0.804 RESID 84 (F): CB 39.064 39.064 39.153 -0.089 RESID 84 (F): H 8.683 8.683 8.544 0.138 RESID 85 (N): N 118.056 118.056 118.563 -0.507 RESID 85 (N): HA 4.465 4.465 4.463 0.002 RESID 85 (N): CA 56.147 56.147 56.228 -0.081 RESID 85 (N): CB 37.903 37.903 38.706 -0.804 RESID 85 (N): H 8.892 8.892 8.621 0.271 RESID 86 (D): N 120.374 120.374 121.955 -1.581 RESID 86 (D): HA 4.452 4.452 4.347 0.105 RESID 86 (D): CA 57.297 57.297 58.100 -0.803 RESID 86 (D): CB 42.267 42.267 40.893 1.374 RESID 86 (D): H 8.146 8.146 8.389 -0.243 RESID 87 (W): N 121.401 121.401 121.406 -0.005 RESID 87 (W): HA 3.957 3.957 4.096 -0.139 RESID 87 (W): CA 61.787 61.787 61.895 -0.108 RESID 87 (W): CB 27.946 27.946 29.513 -1.567 RESID 87 (W): H 8.121 8.121 8.253 -0.132 RESID 88 (E): N 117.779 117.779 118.073 -0.294 RESID 88 (E): HA 2.946 2.946 3.188 -0.242 RESID 88 (E): CA 59.670 59.670 59.695 -0.025 RESID 88 (E): CB 29.540 29.540 28.918 0.622 RESID 88 (E): H 8.613 8.613 8.389 0.224 RESID 89 (E): N 116.209 116.209 119.717 -3.508 RESID 89 (E): HA 4.001 4.001 3.877 0.124 RESID 89 (E): CA 58.490 58.490 59.261 -0.771 RESID 89 (E): CB 29.888 29.888 29.502 0.386 RESID 89 (E): H 7.456 7.456 7.919 -0.463 RESID 90 (R): N 119.957 119.957 118.327 1.630 RESID 90 (R): HA 3.953 3.953 3.908 0.045 RESID 90 (R): CA 58.577 58.577 58.705 -0.128 RESID 90 (R): CB 31.731 31.731 29.858 1.873 RESID 90 (R): H 8.134 8.134 8.423 -0.289 RESID 91 (K): N 118.871 118.871 120.393 -1.522 RESID 91 (K): HA 3.672 3.672 3.940 -0.268 RESID 91 (K): CA 57.710 57.710 58.652 -0.942 RESID 91 (K): CB 30.505 30.505 31.590 -1.085 RESID 91 (K): H 8.325 8.325 8.080 0.245 RESID 92 (R): N 117.453 117.453 118.452 -0.999 RESID 92 (R): HA 3.875 3.875 3.922 -0.047 RESID 92 (R): CA 58.881 58.881 58.470 0.411 RESID 92 (R): CB 29.785 29.785 30.103 -0.318 RESID 92 (R): H 7.069 7.069 7.864 -0.795 RESID 93 (S): N 110.842 110.842 113.666 -2.824 RESID 93 (S): HA 4.513 4.513 4.244 0.269 RESID 93 (S): CA 58.762 58.762 60.308 -1.546 RESID 93 (S): CB 64.164 64.164 63.996 0.168 RESID 93 (S): H 7.427 7.427 7.694 -0.267 RESID 94 (E): N 121.732 121.732 118.953 2.779 RESID 94 (E): HA 3.677 3.677 3.999 -0.322 RESID 94 (E): CA 52.886 52.886 52.808 0.078 RESID 94 (E): CB 30.054 30.054 30.140 -0.086 RESID 94 (E): H 7.629 7.629 7.670 -0.041 RESID 95 (P): HA 4.308 4.308 4.324 -0.016 RESID 95 (P): CA 64.631 64.631 64.213 0.418 RESID 95 (P): CB 31.484 31.484 31.795 -0.311 RESID 96 (W): N 115.321 115.321 116.421 -1.100 RESID 96 (W): HA 4.655 4.655 4.688 -0.033 RESID 96 (W): CA 56.766 56.766 54.826 1.940 RESID 96 (W): CB 28.016 28.016 28.220 -0.204 RESID 96 (W): H 6.840 6.840 6.905 -0.065 RESID 97 (L): N 125.159 125.159 123.274 1.885 RESID 97 (L): HA 4.177 4.177 4.348 -0.171 RESID 97 (L): CA 56.099 56.099 54.700 1.399 RESID 97 (L): CB 43.228 43.228 42.441 0.787 RESID 97 (L): H 7.287 7.287 7.065 0.222 RESID 98 (R): N 128.515 128.515 127.517 0.998 RESID 98 (R): HA 4.588 4.588 4.734 -0.146 RESID 98 (R): CA 55.090 55.090 55.281 -0.191 RESID 98 (R): CB 31.336 31.336 31.634 -0.298 RESID 98 (R): H 8.898 8.898 8.639 0.259 RESID 99 (L): N 127.834 127.834 124.328 3.506 RESID 99 (L): HA 3.596 3.596 4.490 -0.894 RESID 99 (L): CA 54.578 54.578 53.493 1.085 RESID 99 (L): CB 40.174 40.174 44.317 -4.143 RESID 99 (L): H 8.362 8.362 9.041 -0.679 RESID 100 (D): N 127.038 127.038 128.477 -1.439 RESID 100 (D): HA 4.712 4.712 4.987 -0.275 RESID 100 (D): CA 53.014 53.014 54.011 -0.997 RESID 100 (D): CB 41.398 41.398 41.740 -0.342 RESID 100 (D): H 7.998 7.998 8.685 -0.687 RESID 101 (M): N 122.551 122.551 118.931 3.620 RESID 101 (M): HA 4.533 4.533 4.734 -0.201 RESID 101 (M): CA 53.583 53.583 54.571 -0.988 RESID 101 (M): CB 33.400 33.400 33.936 -0.536 RESID 101 (M): H 8.761 8.761 7.656 1.105 RESID 102 (S): N 116.261 116.261 117.334 -1.073 RESID 102 (S): HA 4.191 4.191 4.440 -0.249 RESID 102 (S): CA 58.655 58.655 57.651 1.004 RESID 102 (S): CB 64.764 64.764 64.294 0.470 RESID 102 (S): H 8.212 8.212 7.971 0.241 RESID 103 (D): N 121.700 121.700 124.778 -3.078 RESID 103 (D): HA 3.813 3.813 4.142 -0.329 RESID 103 (D): CA 57.468 57.468 58.246 -0.778 RESID 103 (D): CB 38.784 38.784 40.657 -1.873 RESID 103 (D): H 8.791 8.791 9.012 -0.221 RESID 104 (K): N 116.308 116.308 119.254 -2.946 RESID 104 (K): HA 3.781 3.781 4.277 -0.496 RESID 104 (K): CA 59.839 59.839 58.834 1.005 RESID 104 (K): CB 32.172 32.172 31.899 0.273 RESID 104 (K): H 7.886 7.886 8.058 -0.172 RESID 105 (A): N 122.364 122.364 122.616 -0.252 RESID 105 (A): HA 3.960 3.960 4.167 -0.207 RESID 105 (A): CA 55.038 55.038 54.885 0.153 RESID 105 (A): CB 17.941 17.941 18.017 -0.076 RESID 105 (A): H 7.343 7.343 7.553 -0.210 RESID 106 (I): N 119.713 119.713 119.399 0.314 RESID 106 (I): HA 3.478 3.478 3.599 -0.121 RESID 106 (I): CA 66.198 66.198 65.653 0.545 RESID 106 (I): CB 37.523 37.523 37.631 -0.108 RESID 106 (I): H 8.124 8.124 8.026 0.098 RESID 107 (F): N 117.557 117.557 118.483 -0.926 RESID 107 (F): HA 4.446 4.446 4.665 -0.219 RESID 107 (F): CA 56.927 56.927 59.617 -2.690 RESID 107 (F): CB 37.264 37.264 38.106 -0.842 RESID 107 (F): H 8.448 8.448 7.958 0.490 RESID 108 (R): N 117.407 117.407 118.835 -1.428 RESID 108 (R): HA 4.083 4.083 4.203 -0.120 RESID 108 (R): CA 58.629 58.629 58.841 -0.212 RESID 108 (R): CB 30.460 30.460 30.279 0.181 RESID 108 (R): H 7.568 7.568 8.379 -0.811 RESID 109 (R): N 117.561 117.561 118.755 -1.194 RESID 109 (R): HA 3.998 3.998 4.115 -0.117 RESID 109 (R): CA 57.555 57.555 58.386 -0.831 RESID 109 (R): CB 31.587 31.587 31.470 0.117 RESID 109 (R): H 7.281 7.281 7.819 -0.538 RESID 110 (Y): N 116.115 116.115 117.308 -1.193 RESID 110 (Y): HA 5.328 5.328 5.104 0.224 RESID 110 (Y): CA 54.502 54.502 55.057 -0.555 RESID 110 (Y): CB 38.489 38.489 39.719 -1.230 RESID 110 (Y): H 8.877 8.877 8.217 0.660 RESID 111 (P): HA 4.479 4.479 4.659 -0.180 RESID 111 (P): CA 64.793 64.793 64.354 0.439 RESID 111 (P): CB 31.671 31.671 32.248 -0.577 RESID 112 (H): N 116.277 116.277 114.898 1.379 RESID 112 (H): HA 4.432 4.432 4.463 -0.031 RESID 112 (H): CA 58.474 58.474 57.149 1.325 RESID 112 (H): CB 28.821 28.821 27.724 1.097 RESID 112 (H): H 8.300 8.300 8.534 -0.234 RESID 113 (L): N 120.770 120.770 119.466 1.304 RESID 113 (L): HA 4.101 4.101 4.143 -0.042 RESID 113 (L): CA 54.203 54.203 55.309 -1.105 RESID 113 (L): CB 41.877 41.877 40.510 1.367 RESID 113 (L): H 7.518 7.518 7.118 0.400 N HA C CA CB H RESID 60 (L): 0.434 -0.018 ----- -0.206 -0.332 0.135 RESID 61 (A): 1.521 -0.196 ----- 0.409 -0.566 0.171 RESID 62 (A): 1.557 -0.397 ----- 1.108 -1.117 -0.463 RESID 63 (L): -1.070 -0.109 ----- -0.955 -1.255 -0.207 RESID 64 (H): 3.334 -0.370 ----- 1.026 -0.086 -0.090 RESID 65 (A): ----- -0.006 ----- 0.457 -0.039 ----- RESID 66 (D): -0.556 -0.089 ----- -0.943 -1.421 -0.023 RESID 67 (G): -3.520 ----- ----- 0.245 ----- 0.049 RESID 68 (P): ----- -0.132 ----- -0.795 -0.094 ----- RESID 69 (H): 1.486 -0.049 ----- 0.338 0.157 0.359 RESID 70 (A): -1.299 -0.539 ----- 0.082 -0.098 -0.595 RESID 71 (G): -3.137 ----- ----- 0.336 ----- 0.170 RESID 72 (L): -2.833 0.170 ----- -0.058 -0.119 0.129 RESID 73 (P): ----- 0.161 ----- -1.264 -0.789 ----- RESID 74 (V): 0.986 -0.363 ----- 1.451 -0.784 -0.548 RESID 75 (T): -0.825 0.404 ----- 0.590 2.251 0.612 RESID 76 (R): ----- 0.240 ----- ----- ----- ----- RESID 77 (S): 0.467 -0.045 ----- -0.776 -0.283 -0.083 RESID 78 (D): -1.958 0.080 ----- 0.709 2.971 -0.625 RESID 79 (A): -2.048 -0.112 ----- -0.200 1.535 -0.439 RESID 80 (R): -2.757 -0.229 ----- 2.102 0.036 0.007 RESID 81 (V): -0.986 -0.187 ----- -0.044 0.044 -0.870 RESID 82 (L): -2.616 0.192 ----- -0.351 -0.037 -0.726 RESID 83 (I): 1.722 0.121 ----- 0.127 0.633 0.548 RESID 84 (F): 3.549 0.131 ----- 0.804 -0.089 0.138 RESID 85 (N): -0.507 0.002 ----- -0.081 -0.804 0.271 RESID 86 (D): -1.581 0.105 ----- -0.803 1.374 -0.243 RESID 87 (W): -0.005 -0.139 ----- -0.108 -1.567 -0.132 RESID 88 (E): -0.294 -0.242 ----- -0.025 0.622 0.224 RESID 89 (E): -3.508 0.124 ----- -0.771 0.386 -0.463 RESID 90 (R): 1.630 0.045 ----- -0.128 1.873 -0.289 RESID 91 (K): -1.522 -0.268 ----- -0.942 -1.085 0.245 RESID 92 (R): -0.999 -0.047 ----- 0.411 -0.318 -0.795 RESID 93 (S): -2.824 0.269 ----- -1.546 0.168 -0.267 RESID 94 (E): 2.779 -0.322 ----- 0.078 -0.086 -0.041 RESID 95 (P): ----- -0.016 ----- 0.418 -0.311 ----- RESID 96 (W): -1.100 -0.033 ----- 1.940 -0.204 -0.065 RESID 97 (L): 1.885 -0.171 ----- 1.399 0.787 0.222 RESID 98 (R): 0.998 -0.146 ----- -0.191 -0.298 0.259 RESID 99 (L): 3.506 -0.894 ----- 1.085 -4.143 -0.679 RESID 100 (D): -1.439 -0.275 ----- -0.997 -0.342 -0.687 RESID 101 (M): 3.620 -0.201 ----- -0.988 -0.536 1.105 RESID 102 (S): -1.073 -0.249 ----- 1.004 0.470 0.241 RESID 103 (D): -3.078 -0.329 ----- -0.778 -1.873 -0.221 RESID 104 (K): -2.946 -0.496 ----- 1.005 0.273 -0.172 RESID 105 (A): -0.252 -0.207 ----- 0.153 -0.076 -0.210 RESID 106 (I): 0.314 -0.121 ----- 0.545 -0.108 0.098 RESID 107 (F): -0.926 -0.219 ----- -2.690 -0.842 0.490 RESID 108 (R): -1.428 -0.120 ----- -0.212 0.181 -0.811 RESID 109 (R): -1.194 -0.117 ----- -0.831 0.117 -0.538 RESID 110 (Y): -1.193 0.224 ----- -0.555 -1.230 0.660 RESID 111 (P): ----- -0.180 ----- 0.439 -0.577 ----- RESID 112 (H): 1.379 -0.031 ----- 1.325 1.097 -0.234 RESID 113 (L): 1.304 -0.042 ----- -1.105 1.367 0.400 DATA CS_STAT_INFO N RMS: 1.977 ppm Count: 49 Average Difference: 0.339 +/- 1.968 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 57 Average Difference: 0.068 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.903 ppm Count: 54 Average Difference: -0.022 +/- 0.911 ppm DATA CS_STAT_INFO CB RMS: 1.089 ppm Count: 52 Average Difference: 0.103 +/- 1.094 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 49 Average Difference: 0.077 +/- 0.434 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 59 (A): N 123.352 123.352 124.742 -1.390 RESID 59 (A): HA 4.284 4.284 4.525 -0.241 RESID 59 (A): CA 52.296 52.296 51.878 0.418 RESID 59 (A): CB 19.633 19.633 20.724 -1.091 RESID 59 (A): H 7.997 7.997 8.272 -0.275 RESID 60 (L): N 120.985 120.985 121.413 -0.428 RESID 60 (L): HA 4.453 4.453 4.458 -0.005 RESID 60 (L): CA 54.287 54.287 54.547 -0.260 RESID 60 (L): CB 43.255 43.255 43.135 0.120 RESID 60 (L): H 8.169 8.169 8.368 -0.199 RESID 61 (A): N 125.303 125.303 125.428 -0.125 RESID 61 (A): HA 4.497 4.497 4.553 -0.056 RESID 61 (A): CA 51.227 51.227 50.781 0.447 RESID 61 (A): CB 20.176 20.176 20.639 -0.463 RESID 61 (A): H 8.445 8.445 8.179 0.266 RESID 62 (A): N 127.804 127.804 126.585 1.219 RESID 62 (A): HA 4.316 4.316 4.621 -0.305 RESID 62 (A): CA 52.009 52.009 51.406 0.603 RESID 62 (A): CB 18.985 18.985 19.756 -0.771 RESID 62 (A): H 8.583 8.583 9.066 -0.483 RESID 63 (L): N 120.096 120.096 122.122 -2.026 RESID 63 (L): HA 4.884 4.884 4.993 -0.109 RESID 63 (L): CA 51.892 51.892 52.775 -0.883 RESID 63 (L): CB 44.132 44.132 45.173 -1.041 RESID 63 (L): H 8.077 8.077 8.291 -0.214 RESID 64 (H): N 122.245 122.245 119.063 3.182 RESID 64 (H): HA 4.240 4.240 4.591 -0.351 RESID 64 (H): CA 58.026 58.026 57.049 0.977 RESID 64 (H): CB 31.338 31.338 31.345 -0.007 RESID 64 (H): H 8.629 8.629 8.703 -0.074 RESID 65 (A): HA 4.350 4.350 4.285 0.065 RESID 65 (A): CA 53.349 53.349 53.249 0.099 RESID 65 (A): CB 19.718 19.718 19.665 0.053 RESID 66 (D): N 115.211 115.211 114.878 0.333 RESID 66 (D): HA 4.689 4.689 4.731 -0.042 RESID 66 (D): CA 52.522 52.522 53.251 -0.729 RESID 66 (D): CB 42.751 42.751 42.803 -0.052 RESID 66 (D): H 7.869 7.869 7.795 0.074 RESID 67 (G): N 105.349 105.349 109.717 -4.368 RESID 67 (G): CA 45.266 45.266 45.041 0.225 RESID 67 (G): H 8.441 8.441 8.374 0.067 RESID 68 (P): HA 4.119 4.119 4.250 -0.131 RESID 68 (P): CA 64.204 64.204 65.002 -0.798 RESID 68 (P): CB 31.521 31.521 31.615 -0.094 RESID 69 (H): N 116.893 116.893 115.384 1.509 RESID 69 (H): HA 4.685 4.685 4.728 -0.043 RESID 69 (H): CA 52.986 52.986 52.635 0.351 RESID 69 (H): CB 29.477 29.477 29.318 0.159 RESID 69 (H): H 8.503 8.503 8.154 0.349 RESID 70 (A): N 120.705 120.705 122.006 -1.301 RESID 70 (A): HA 3.567 3.567 4.108 -0.541 RESID 70 (A): CA 53.779 53.779 53.701 0.078 RESID 70 (A): CB 18.200 18.200 18.298 -0.098 RESID 70 (A): H 6.892 6.892 7.489 -0.597 RESID 71 (G): N 109.407 109.407 112.567 -3.160 RESID 71 (G): CA 45.346 45.346 44.989 0.357 RESID 71 (G): H 9.144 9.144 8.997 0.147 RESID 72 (L): N 119.969 119.969 122.875 -2.906 RESID 72 (L): HA 4.860 4.860 4.665 0.195 RESID 72 (L): CA 52.076 52.076 52.146 -0.070 RESID 72 (L): CB 41.464 41.464 41.574 -0.110 RESID 72 (L): H 8.255 8.255 8.213 0.042 RESID 73 (P): HA 4.838 4.838 4.644 0.194 RESID 73 (P): CA 61.510 61.510 62.807 -1.297 RESID 73 (P): CB 31.407 31.407 32.197 -0.790 RESID 74 (V): N 121.438 121.438 120.209 1.229 RESID 74 (V): HA 3.489 3.489 3.925 -0.436 RESID 74 (V): CA 65.653 65.653 64.489 1.164 RESID 74 (V): CB 31.323 31.323 32.233 -0.910 RESID 74 (V): H 7.729 7.729 8.375 -0.646 RESID 75 (T): N 108.826 108.826 109.591 -0.765 RESID 75 (T): HA 5.015 5.015 4.608 0.407 RESID 75 (T): CA 59.822 59.822 59.168 0.654 RESID 75 (T): CB 74.087 74.087 71.745 2.342 RESID 75 (T): H 8.763 8.763 8.075 0.688 RESID 76 (R): HA 3.930 3.930 3.687 0.243 RESID 77 (S): N 114.493 114.493 114.293 0.200 RESID 77 (S): HA 4.133 4.133 4.148 -0.015 RESID 77 (S): CA 60.600 60.600 61.410 -0.810 RESID 77 (S): CB 62.378 62.378 62.652 -0.274 RESID 77 (S): H 8.231 8.231 8.297 -0.066 RESID 78 (D): N 120.698 120.698 122.599 -1.901 RESID 78 (D): HA 4.408 4.408 4.308 0.100 RESID 78 (D): CA 58.079 58.079 57.382 0.697 RESID 78 (D): CB 43.334 43.334 40.383 2.951 RESID 78 (D): H 7.388 7.388 7.978 -0.590 RESID 79 (A): N 120.570 120.570 122.752 -2.182 RESID 79 (A): HA 3.724 3.724 3.844 -0.120 RESID 79 (A): CA 54.901 54.901 55.170 -0.269 RESID 79 (A): CB 19.746 19.746 18.177 1.569 RESID 79 (A): H 7.873 7.873 8.357 -0.484 RESID 80 (R): N 116.347 116.347 119.175 -2.828 RESID 80 (R): HA 3.808 3.808 4.005 -0.197 RESID 80 (R): CA 61.567 61.567 59.358 2.209 RESID 80 (R): CB 30.431 30.431 30.310 0.121 RESID 80 (R): H 8.117 8.117 8.095 0.022 RESID 81 (V): N 119.158 119.158 120.481 -1.323 RESID 81 (V): HA 3.668 3.668 3.820 -0.152 RESID 81 (V): CA 66.913 66.913 66.837 0.076 RESID 81 (V): CB 31.772 31.772 31.761 0.011 RESID 81 (V): H 7.373 7.373 8.076 -0.703 RESID 82 (L): N 118.515 118.515 121.750 -3.235 RESID 82 (L): HA 4.112 4.112 3.857 0.255 RESID 82 (L): CA 58.255 58.255 58.700 -0.445 RESID 82 (L): CB 41.504 41.504 41.918 -0.414 RESID 82 (L): H 7.589 7.589 8.371 -0.782 RESID 83 (I): N 121.181 121.181 119.111 2.070 RESID 83 (I): HA 3.774 3.774 3.655 0.119 RESID 83 (I): CA 65.831 65.831 65.781 0.050 RESID 83 (I): CB 38.588 38.588 37.964 0.624 RESID 83 (I): H 8.755 8.755 8.254 0.501 RESID 84 (F): N 123.192 123.192 120.142 3.050 RESID 84 (F): HA 4.162 4.162 4.051 0.111 RESID 84 (F): CA 62.656 62.656 62.390 0.266 RESID 84 (F): CB 39.064 39.064 39.028 0.036 RESID 84 (F): H 8.683 8.683 8.601 0.082 RESID 85 (N): N 118.056 118.056 118.447 -0.391 RESID 85 (N): HA 4.465 4.465 4.307 0.158 RESID 85 (N): CA 56.147 56.147 56.456 -0.309 RESID 85 (N): CB 37.903 37.903 38.564 -0.661 RESID 85 (N): H 8.892 8.892 8.569 0.323 RESID 86 (D): N 120.374 120.374 120.972 -0.598 RESID 86 (D): HA 4.452 4.452 4.354 0.098 RESID 86 (D): CA 57.297 57.297 57.872 -0.575 RESID 86 (D): CB 42.267 42.267 41.017 1.250 RESID 86 (D): H 8.146 8.146 8.370 -0.224 RESID 87 (W): N 121.401 121.401 121.564 -0.163 RESID 87 (W): HA 3.957 3.957 4.150 -0.193 RESID 87 (W): CA 61.787 61.787 61.756 0.031 RESID 87 (W): CB 27.946 27.946 29.621 -1.675 RESID 87 (W): H 8.121 8.121 8.549 -0.428 RESID 88 (E): N 117.779 117.779 118.169 -0.390 RESID 88 (E): HA 2.946 2.946 3.153 -0.207 RESID 88 (E): CA 59.670 59.670 59.583 0.087 RESID 88 (E): CB 29.540 29.540 28.954 0.586 RESID 88 (E): H 8.613 8.613 8.487 0.126 RESID 89 (E): N 116.209 116.209 119.775 -3.566 RESID 89 (E): HA 4.001 4.001 3.930 0.071 RESID 89 (E): CA 58.490 58.490 59.041 -0.551 RESID 89 (E): CB 29.888 29.888 29.350 0.538 RESID 89 (E): H 7.456 7.456 8.015 -0.559 RESID 90 (R): N 119.957 119.957 118.286 1.671 RESID 90 (R): HA 3.953 3.953 4.051 -0.098 RESID 90 (R): CA 58.577 58.577 58.645 -0.068 RESID 90 (R): CB 31.731 31.731 30.218 1.513 RESID 90 (R): H 8.134 8.134 8.070 0.064 RESID 91 (K): N 118.871 118.871 120.965 -2.094 RESID 91 (K): HA 3.672 3.672 3.993 -0.321 RESID 91 (K): CA 57.710 57.710 58.634 -0.924 RESID 91 (K): CB 30.505 30.505 31.673 -1.168 RESID 91 (K): H 8.325 8.325 8.008 0.317 RESID 92 (R): N 117.453 117.453 118.735 -1.282 RESID 92 (R): HA 3.875 3.875 3.929 -0.054 RESID 92 (R): CA 58.881 58.881 58.528 0.353 RESID 92 (R): CB 29.785 29.785 30.216 -0.431 RESID 92 (R): H 7.069 7.069 8.012 -0.943 RESID 93 (S): N 110.842 110.842 113.185 -2.343 RESID 93 (S): HA 4.513 4.513 4.300 0.213 RESID 93 (S): CA 58.762 58.762 59.454 -0.692 RESID 93 (S): CB 64.164 64.164 64.245 -0.081 RESID 93 (S): H 7.427 7.427 7.775 -0.348 RESID 94 (E): N 121.732 121.732 121.019 0.713 RESID 94 (E): HA 3.677 3.677 4.102 -0.425 RESID 94 (E): CA 52.886 52.886 52.621 0.265 RESID 94 (E): CB 30.054 30.054 30.472 -0.418 RESID 94 (E): H 7.629 7.629 7.884 -0.255 RESID 95 (P): HA 4.308 4.308 4.361 -0.053 RESID 95 (P): CA 64.631 64.631 64.159 0.472 RESID 95 (P): CB 31.484 31.484 31.818 -0.334 RESID 96 (W): N 115.321 115.321 116.878 -1.557 RESID 96 (W): HA 4.655 4.655 4.749 -0.094 RESID 96 (W): CA 56.766 56.766 54.986 1.780 RESID 96 (W): CB 28.016 28.016 28.113 -0.097 RESID 96 (W): H 6.840 6.840 6.819 0.021 RESID 97 (L): N 125.159 125.159 122.777 2.382 RESID 97 (L): HA 4.177 4.177 4.469 -0.292 RESID 97 (L): CA 56.099 56.099 54.982 1.117 RESID 97 (L): CB 43.228 43.228 42.590 0.638 RESID 97 (L): H 7.287 7.287 7.013 0.274 RESID 98 (R): N 128.515 128.515 127.293 1.222 RESID 98 (R): HA 4.588 4.588 4.465 0.123 RESID 98 (R): CA 55.090 55.090 55.996 -0.906 RESID 98 (R): CB 31.336 31.336 31.323 0.013 RESID 98 (R): H 8.898 8.898 8.672 0.226 RESID 99 (L): N 127.834 127.834 124.368 3.466 RESID 99 (L): HA 3.596 3.596 4.306 -0.710 RESID 99 (L): CA 54.578 54.578 53.976 0.602 RESID 99 (L): CB 40.174 40.174 42.375 -2.201 RESID 99 (L): H 8.362 8.362 8.431 -0.069 RESID 100 (D): N 127.038 127.038 128.921 -1.883 RESID 100 (D): HA 4.712 4.712 4.998 -0.286 RESID 100 (D): CA 53.014 53.014 54.098 -1.084 RESID 100 (D): CB 41.398 41.398 41.023 0.375 RESID 100 (D): H 7.998 7.998 8.911 -0.913 RESID 101 (M): N 122.551 122.551 116.923 5.628 RESID 101 (M): HA 4.533 4.533 4.645 -0.112 RESID 101 (M): CA 53.583 53.583 54.428 -0.845 RESID 101 (M): CB 33.400 33.400 33.790 -0.390 RESID 101 (M): H 8.761 8.761 7.804 0.957 RESID 102 (S): N 116.261 116.261 117.695 -1.434 RESID 102 (S): HA 4.191 4.191 3.712 0.479 RESID 102 (S): CA 58.655 58.655 57.212 1.443 RESID 102 (S): CB 64.764 64.764 64.366 0.398 RESID 102 (S): H 8.212 8.212 8.043 0.169 RESID 103 (D): N 121.700 121.700 123.799 -2.099 RESID 103 (D): HA 3.813 3.813 4.089 -0.276 RESID 103 (D): CA 57.468 57.468 57.235 0.233 RESID 103 (D): CB 38.784 38.784 40.383 -1.599 RESID 103 (D): H 8.791 8.791 8.728 0.063 RESID 104 (K): N 116.308 116.308 119.909 -3.601 RESID 104 (K): HA 3.781 3.781 4.191 -0.410 RESID 104 (K): CA 59.839 59.839 59.062 0.777 RESID 104 (K): CB 32.172 32.172 32.296 -0.124 RESID 104 (K): H 7.886 7.886 7.951 -0.065 RESID 105 (A): N 122.364 122.364 122.378 -0.014 RESID 105 (A): HA 3.960 3.960 3.991 -0.031 RESID 105 (A): CA 55.038 55.038 54.591 0.447 RESID 105 (A): CB 17.941 17.941 17.728 0.213 RESID 105 (A): H 7.343 7.343 7.269 0.074 RESID 106 (I): N 119.713 119.713 119.343 0.370 RESID 106 (I): HA 3.478 3.478 3.563 -0.085 RESID 106 (I): CA 66.198 66.198 65.589 0.609 RESID 106 (I): CB 37.523 37.523 37.631 -0.108 RESID 106 (I): H 8.124 8.124 8.078 0.046 RESID 107 (F): N 117.557 117.557 118.583 -1.026 RESID 107 (F): HA 4.446 4.446 4.622 -0.176 RESID 107 (F): CA 56.927 56.927 59.542 -2.615 RESID 107 (F): CB 37.264 37.264 38.206 -0.942 RESID 107 (F): H 8.448 8.448 8.136 0.312 RESID 108 (R): N 117.407 117.407 118.480 -1.073 RESID 108 (R): HA 4.083 4.083 4.215 -0.132 RESID 108 (R): CA 58.629 58.629 58.211 0.418 RESID 108 (R): CB 30.460 30.460 29.976 0.484 RESID 108 (R): H 7.568 7.568 8.320 -0.752 RESID 109 (R): N 117.561 117.561 118.278 -0.717 RESID 109 (R): HA 3.998 3.998 4.125 -0.127 RESID 109 (R): CA 57.555 57.555 58.309 -0.754 RESID 109 (R): CB 31.587 31.587 31.560 0.027 RESID 109 (R): H 7.281 7.281 7.876 -0.595 RESID 110 (Y): N 116.115 116.115 117.186 -1.071 RESID 110 (Y): HA 5.328 5.328 5.105 0.223 RESID 110 (Y): CA 54.502 54.502 55.083 -0.581 RESID 110 (Y): CB 38.489 38.489 39.613 -1.124 RESID 110 (Y): H 8.877 8.877 8.192 0.685 RESID 111 (P): HA 4.479 4.479 4.602 -0.123 RESID 111 (P): CA 64.793 64.793 64.437 0.356 RESID 111 (P): CB 31.671 31.671 32.140 -0.469 RESID 112 (H): N 116.277 116.277 115.151 1.126 RESID 112 (H): HA 4.432 4.432 4.446 -0.014 RESID 112 (H): CA 58.474 58.474 57.397 1.077 RESID 112 (H): CB 28.821 28.821 27.781 1.040 RESID 112 (H): H 8.300 8.300 8.505 -0.205 RESID 113 (L): N 120.770 120.770 119.313 1.457 RESID 113 (L): HA 4.101 4.101 4.099 0.002 RESID 113 (L): CA 54.203 54.203 55.581 -1.378 RESID 113 (L): CB 41.877 41.877 40.482 1.395 RESID 113 (L): H 7.518 7.518 7.111 0.407 N HA C CA CB H RESID 60 (L): -0.428 -0.005 ----- -0.260 0.120 -0.199 RESID 61 (A): -0.125 -0.056 ----- 0.447 -0.463 0.266 RESID 62 (A): 1.219 -0.305 ----- 0.603 -0.771 -0.483 RESID 63 (L): -2.026 -0.109 ----- -0.883 -1.041 -0.214 RESID 64 (H): 3.182 -0.351 ----- 0.977 -0.007 -0.074 RESID 65 (A): ----- 0.065 ----- 0.099 0.053 ----- RESID 66 (D): 0.333 -0.042 ----- -0.729 -0.052 0.074 RESID 67 (G): -4.368 ----- ----- 0.225 ----- 0.067 RESID 68 (P): ----- -0.131 ----- -0.798 -0.094 ----- RESID 69 (H): 1.509 -0.043 ----- 0.351 0.159 0.349 RESID 70 (A): -1.301 -0.541 ----- 0.078 -0.098 -0.597 RESID 71 (G): -3.160 ----- ----- 0.357 ----- 0.147 RESID 72 (L): -2.906 0.195 ----- -0.070 -0.110 0.042 RESID 73 (P): ----- 0.194 ----- -1.297 -0.790 ----- RESID 74 (V): 1.229 -0.436 ----- 1.164 -0.910 -0.646 RESID 75 (T): -0.765 0.407 ----- 0.654 2.342 0.688 RESID 76 (R): ----- 0.243 ----- ----- ----- ----- RESID 77 (S): 0.200 -0.015 ----- -0.810 -0.274 -0.066 RESID 78 (D): -1.901 0.100 ----- 0.697 2.951 -0.590 RESID 79 (A): -2.182 -0.120 ----- -0.269 1.569 -0.484 RESID 80 (R): -2.828 -0.197 ----- 2.209 0.121 0.022 RESID 81 (V): -1.323 -0.152 ----- 0.076 0.011 -0.703 RESID 82 (L): -3.235 0.255 ----- -0.445 -0.414 -0.782 RESID 83 (I): 2.070 0.119 ----- 0.050 0.624 0.501 RESID 84 (F): 3.050 0.111 ----- 0.266 0.036 0.082 RESID 85 (N): -0.391 0.158 ----- -0.309 -0.661 0.323 RESID 86 (D): -0.598 0.098 ----- -0.575 1.250 -0.224 RESID 87 (W): -0.163 -0.193 ----- 0.031 -1.675 -0.428 RESID 88 (E): -0.390 -0.207 ----- 0.087 0.586 0.126 RESID 89 (E): -3.566 0.071 ----- -0.551 0.538 -0.559 RESID 90 (R): 1.671 -0.098 ----- -0.068 1.513 0.064 RESID 91 (K): -2.094 -0.321 ----- -0.924 -1.168 0.317 RESID 92 (R): -1.282 -0.054 ----- 0.353 -0.431 -0.943 RESID 93 (S): -2.343 0.213 ----- -0.692 -0.081 -0.348 RESID 94 (E): 0.713 -0.425 ----- 0.265 -0.418 -0.255 RESID 95 (P): ----- -0.053 ----- 0.472 -0.334 ----- RESID 96 (W): -1.557 -0.094 ----- 1.780 -0.097 0.021 RESID 97 (L): 2.382 -0.292 ----- 1.117 0.638 0.274 RESID 98 (R): 1.222 0.123 ----- -0.906 0.013 0.226 RESID 99 (L): 3.466 -0.710 ----- 0.602 -2.201 -0.069 RESID 100 (D): -1.883 -0.286 ----- -1.084 0.375 -0.913 RESID 101 (M): 5.628 -0.112 ----- -0.845 -0.390 0.957 RESID 102 (S): -1.434 0.479 ----- 1.443 0.398 0.169 RESID 103 (D): -2.099 -0.276 ----- 0.233 -1.599 0.063 RESID 104 (K): -3.601 -0.410 ----- 0.777 -0.124 -0.065 RESID 105 (A): -0.014 -0.031 ----- 0.447 0.213 0.074 RESID 106 (I): 0.370 -0.085 ----- 0.609 -0.108 0.046 RESID 107 (F): -1.026 -0.176 ----- -2.615 -0.942 0.312 RESID 108 (R): -1.073 -0.132 ----- 0.418 0.484 -0.752 RESID 109 (R): -0.717 -0.127 ----- -0.754 0.027 -0.595 RESID 110 (Y): -1.071 0.223 ----- -0.581 -1.124 0.685 RESID 111 (P): ----- -0.123 ----- 0.356 -0.469 ----- RESID 112 (H): 1.126 -0.014 ----- 1.077 1.040 -0.205 RESID 113 (L): 1.457 0.002 ----- -1.378 1.395 0.407 DATA CS_STAT_INFO N RMS: 2.098 ppm Count: 49 Average Difference: 0.457 +/- 2.068 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 57 Average Difference: 0.038 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.842 ppm Count: 54 Average Difference: -0.035 +/- 0.849 ppm DATA CS_STAT_INFO CB RMS: 0.935 ppm Count: 52 Average Difference: 0.028 +/- 0.944 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 49 Average Difference: 0.085 +/- 0.431 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 59 (A): N 123.352 123.352 125.196 -1.844 RESID 59 (A): HA 4.284 4.284 4.609 -0.325 RESID 59 (A): CA 52.296 52.296 51.861 0.435 RESID 59 (A): CB 19.633 19.633 20.858 -1.225 RESID 59 (A): H 7.997 7.997 8.352 -0.355 RESID 60 (L): N 120.985 120.985 121.062 -0.077 RESID 60 (L): HA 4.453 4.453 4.441 0.012 RESID 60 (L): CA 54.287 54.287 54.706 -0.419 RESID 60 (L): CB 43.255 43.255 42.684 0.572 RESID 60 (L): H 8.169 8.169 8.335 -0.166 RESID 61 (A): N 125.303 125.303 123.715 1.588 RESID 61 (A): HA 4.497 4.497 4.607 -0.110 RESID 61 (A): CA 51.227 51.227 50.833 0.394 RESID 61 (A): CB 20.176 20.176 21.507 -1.331 RESID 61 (A): H 8.445 8.445 8.084 0.361 RESID 62 (A): N 127.804 127.804 125.858 1.946 RESID 62 (A): HA 4.316 4.316 4.672 -0.356 RESID 62 (A): CA 52.009 52.009 51.260 0.749 RESID 62 (A): CB 18.985 18.985 19.796 -0.811 RESID 62 (A): H 8.583 8.583 9.102 -0.519 RESID 63 (L): N 120.096 120.096 122.155 -2.059 RESID 63 (L): HA 4.884 4.884 5.004 -0.120 RESID 63 (L): CA 51.892 51.892 52.836 -0.944 RESID 63 (L): CB 44.132 44.132 45.143 -1.011 RESID 63 (L): H 8.077 8.077 8.314 -0.237 RESID 64 (H): N 122.245 122.245 119.099 3.146 RESID 64 (H): HA 4.240 4.240 4.585 -0.345 RESID 64 (H): CA 58.026 58.026 57.133 0.894 RESID 64 (H): CB 31.338 31.338 31.410 -0.072 RESID 64 (H): H 8.629 8.629 8.723 -0.094 RESID 65 (A): HA 4.350 4.350 4.299 0.051 RESID 65 (A): CA 53.349 53.349 53.186 0.163 RESID 65 (A): CB 19.718 19.718 19.689 0.029 RESID 66 (D): N 115.211 115.211 115.002 0.209 RESID 66 (D): HA 4.689 4.689 4.734 -0.045 RESID 66 (D): CA 52.522 52.522 53.267 -0.745 RESID 66 (D): CB 42.751 42.751 42.799 -0.048 RESID 66 (D): H 7.869 7.869 7.799 0.070 RESID 67 (G): N 105.349 105.349 109.729 -4.380 RESID 67 (G): CA 45.266 45.266 45.037 0.229 RESID 67 (G): H 8.441 8.441 8.374 0.067 RESID 68 (P): HA 4.119 4.119 4.246 -0.127 RESID 68 (P): CA 64.204 64.204 64.990 -0.786 RESID 68 (P): CB 31.521 31.521 31.608 -0.087 RESID 69 (H): N 116.893 116.893 115.374 1.519 RESID 69 (H): HA 4.685 4.685 4.727 -0.042 RESID 69 (H): CA 52.986 52.986 52.665 0.321 RESID 69 (H): CB 29.477 29.477 29.351 0.126 RESID 69 (H): H 8.503 8.503 8.139 0.364 RESID 70 (A): N 120.705 120.705 121.999 -1.294 RESID 70 (A): HA 3.567 3.567 4.107 -0.540 RESID 70 (A): CA 53.779 53.779 53.706 0.073 RESID 70 (A): CB 18.200 18.200 18.297 -0.097 RESID 70 (A): H 6.892 6.892 7.487 -0.595 RESID 71 (G): N 109.407 109.407 112.578 -3.171 RESID 71 (G): CA 45.346 45.346 44.991 0.355 RESID 71 (G): H 9.144 9.144 8.990 0.154 RESID 72 (L): N 119.969 119.969 122.920 -2.951 RESID 72 (L): HA 4.860 4.860 4.693 0.167 RESID 72 (L): CA 52.076 52.076 52.206 -0.130 RESID 72 (L): CB 41.464 41.464 41.583 -0.118 RESID 72 (L): H 8.255 8.255 8.228 0.027 RESID 73 (P): HA 4.838 4.838 4.634 0.204 RESID 73 (P): CA 61.510 61.510 62.847 -1.337 RESID 73 (P): CB 31.407 31.407 32.165 -0.758 RESID 74 (V): N 121.438 121.438 120.743 0.695 RESID 74 (V): HA 3.489 3.489 3.872 -0.383 RESID 74 (V): CA 65.653 65.653 64.246 1.407 RESID 74 (V): CB 31.323 31.323 32.120 -0.797 RESID 74 (V): H 7.729 7.729 8.390 -0.661 RESID 75 (T): N 108.826 108.826 109.841 -1.015 RESID 75 (T): HA 5.015 5.015 4.587 0.428 RESID 75 (T): CA 59.822 59.822 59.286 0.535 RESID 75 (T): CB 74.087 74.087 71.784 2.304 RESID 75 (T): H 8.763 8.763 8.146 0.617 RESID 76 (R): HA 3.930 3.930 3.718 0.212 RESID 77 (S): N 114.493 114.493 113.501 0.992 RESID 77 (S): HA 4.133 4.133 4.109 0.024 RESID 77 (S): CA 60.600 60.600 61.372 -0.772 RESID 77 (S): CB 62.378 62.378 62.788 -0.410 RESID 77 (S): H 8.231 8.231 7.888 0.343 RESID 78 (D): N 120.698 120.698 122.048 -1.350 RESID 78 (D): HA 4.408 4.408 4.289 0.119 RESID 78 (D): CA 58.079 58.079 57.413 0.666 RESID 78 (D): CB 43.334 43.334 40.436 2.898 RESID 78 (D): H 7.388 7.388 7.970 -0.582 RESID 79 (A): N 120.570 120.570 122.665 -2.095 RESID 79 (A): HA 3.724 3.724 3.825 -0.101 RESID 79 (A): CA 54.901 54.901 55.098 -0.197 RESID 79 (A): CB 19.746 19.746 18.165 1.581 RESID 79 (A): H 7.873 7.873 8.347 -0.474 RESID 80 (R): N 116.347 116.347 119.178 -2.831 RESID 80 (R): HA 3.808 3.808 3.993 -0.185 RESID 80 (R): CA 61.567 61.567 59.447 2.120 RESID 80 (R): CB 30.431 30.431 30.336 0.095 RESID 80 (R): H 8.117 8.117 7.975 0.142 RESID 81 (V): N 119.158 119.158 120.030 -0.872 RESID 81 (V): HA 3.668 3.668 3.839 -0.171 RESID 81 (V): CA 66.913 66.913 66.947 -0.034 RESID 81 (V): CB 31.772 31.772 31.694 0.078 RESID 81 (V): H 7.373 7.373 8.246 -0.874 RESID 82 (L): N 118.515 118.515 121.820 -3.305 RESID 82 (L): HA 4.112 4.112 3.857 0.255 RESID 82 (L): CA 58.255 58.255 58.683 -0.428 RESID 82 (L): CB 41.504 41.504 41.885 -0.381 RESID 82 (L): H 7.589 7.589 8.325 -0.736 RESID 83 (I): N 121.181 121.181 119.235 1.946 RESID 83 (I): HA 3.774 3.774 3.671 0.103 RESID 83 (I): CA 65.831 65.831 65.775 0.056 RESID 83 (I): CB 38.588 38.588 37.961 0.627 RESID 83 (I): H 8.755 8.755 8.150 0.605 RESID 84 (F): N 123.192 123.192 120.398 2.794 RESID 84 (F): HA 4.162 4.162 4.084 0.078 RESID 84 (F): CA 62.656 62.656 62.138 0.518 RESID 84 (F): CB 39.064 39.064 39.198 -0.134 RESID 84 (F): H 8.683 8.683 8.671 0.012 RESID 85 (N): N 118.056 118.056 118.536 -0.480 RESID 85 (N): HA 4.465 4.465 4.511 -0.046 RESID 85 (N): CA 56.147 56.147 56.210 -0.063 RESID 85 (N): CB 37.903 37.903 38.733 -0.830 RESID 85 (N): H 8.892 8.892 8.674 0.218 RESID 86 (D): N 120.374 120.374 122.562 -2.188 RESID 86 (D): HA 4.452 4.452 4.395 0.057 RESID 86 (D): CA 57.297 57.297 57.732 -0.435 RESID 86 (D): CB 42.267 42.267 40.816 1.452 RESID 86 (D): H 8.146 8.146 8.407 -0.261 RESID 87 (W): N 121.401 121.401 121.339 0.062 RESID 87 (W): HA 3.957 3.957 4.156 -0.199 RESID 87 (W): CA 61.787 61.787 61.370 0.417 RESID 87 (W): CB 27.946 27.946 29.604 -1.658 RESID 87 (W): H 8.121 8.121 8.360 -0.239 RESID 88 (E): N 117.779 117.779 117.887 -0.108 RESID 88 (E): HA 2.946 2.946 3.128 -0.182 RESID 88 (E): CA 59.670 59.670 59.653 0.017 RESID 88 (E): CB 29.540 29.540 28.890 0.650 RESID 88 (E): H 8.613 8.613 8.493 0.120 RESID 89 (E): N 116.209 116.209 119.667 -3.458 RESID 89 (E): HA 4.001 4.001 3.891 0.110 RESID 89 (E): CA 58.490 58.490 59.304 -0.814 RESID 89 (E): CB 29.888 29.888 29.566 0.322 RESID 89 (E): H 7.456 7.456 7.880 -0.424 RESID 90 (R): N 119.957 119.957 117.881 2.076 RESID 90 (R): HA 3.953 3.953 4.039 -0.086 RESID 90 (R): CA 58.577 58.577 58.011 0.566 RESID 90 (R): CB 31.731 31.731 29.771 1.960 RESID 90 (R): H 8.134 8.134 8.472 -0.338 RESID 91 (K): N 118.871 118.871 120.496 -1.625 RESID 91 (K): HA 3.672 3.672 4.076 -0.404 RESID 91 (K): CA 57.710 57.710 58.418 -0.708 RESID 91 (K): CB 30.505 30.505 31.641 -1.136 RESID 91 (K): H 8.325 8.325 8.117 0.208 RESID 92 (R): N 117.453 117.453 119.239 -1.786 RESID 92 (R): HA 3.875 3.875 3.947 -0.072 RESID 92 (R): CA 58.881 58.881 58.672 0.209 RESID 92 (R): CB 29.785 29.785 30.263 -0.478 RESID 92 (R): H 7.069 7.069 7.768 -0.699 RESID 93 (S): N 110.842 110.842 112.373 -1.531 RESID 93 (S): HA 4.513 4.513 4.312 0.201 RESID 93 (S): CA 58.762 58.762 59.391 -0.629 RESID 93 (S): CB 64.164 64.164 64.257 -0.093 RESID 93 (S): H 7.427 7.427 7.751 -0.324 RESID 94 (E): N 121.732 121.732 121.211 0.521 RESID 94 (E): HA 3.677 3.677 4.128 -0.451 RESID 94 (E): CA 52.886 52.886 52.453 0.433 RESID 94 (E): CB 30.054 30.054 30.323 -0.269 RESID 94 (E): H 7.629 7.629 7.846 -0.217 RESID 95 (P): HA 4.308 4.308 4.407 -0.099 RESID 95 (P): CA 64.631 64.631 64.275 0.356 RESID 95 (P): CB 31.484 31.484 31.854 -0.370 RESID 96 (W): N 115.321 115.321 116.213 -0.892 RESID 96 (W): HA 4.655 4.655 4.765 -0.110 RESID 96 (W): CA 56.766 56.766 54.763 2.003 RESID 96 (W): CB 28.016 28.016 28.511 -0.495 RESID 96 (W): H 6.840 6.840 6.925 -0.085 RESID 97 (L): N 125.159 125.159 124.181 0.978 RESID 97 (L): HA 4.177 4.177 4.545 -0.368 RESID 97 (L): CA 56.099 56.099 54.360 1.739 RESID 97 (L): CB 43.228 43.228 42.317 0.911 RESID 97 (L): H 7.287 7.287 7.213 0.074 RESID 98 (R): N 128.515 128.515 128.002 0.513 RESID 98 (R): HA 4.588 4.588 4.600 -0.012 RESID 98 (R): CA 55.090 55.090 56.288 -1.198 RESID 98 (R): CB 31.336 31.336 31.384 -0.047 RESID 98 (R): H 8.898 8.898 8.611 0.287 RESID 99 (L): N 127.834 127.834 127.997 -0.163 RESID 99 (L): HA 3.596 3.596 4.396 -0.800 RESID 99 (L): CA 54.578 54.578 53.938 0.640 RESID 99 (L): CB 40.174 40.174 43.036 -2.862 RESID 99 (L): H 8.362 8.362 8.573 -0.211 RESID 100 (D): N 127.038 127.038 124.746 2.292 RESID 100 (D): HA 4.712 4.712 5.011 -0.299 RESID 100 (D): CA 53.014 53.014 53.475 -0.461 RESID 100 (D): CB 41.398 41.398 43.036 -1.638 RESID 100 (D): H 7.998 7.998 8.548 -0.550 RESID 101 (M): N 122.551 122.551 117.564 4.987 RESID 101 (M): HA 4.533 4.533 4.674 -0.141 RESID 101 (M): CA 53.583 53.583 54.676 -1.093 RESID 101 (M): CB 33.400 33.400 33.102 0.298 RESID 101 (M): H 8.761 8.761 8.427 0.334 RESID 102 (S): N 116.261 116.261 117.970 -1.709 RESID 102 (S): HA 4.191 4.191 3.832 0.359 RESID 102 (S): CA 58.655 58.655 58.312 0.343 RESID 102 (S): CB 64.764 64.764 64.646 0.118 RESID 102 (S): H 8.212 8.212 7.868 0.344 RESID 103 (D): N 121.700 121.700 124.582 -2.882 RESID 103 (D): HA 3.813 3.813 4.153 -0.340 RESID 103 (D): CA 57.468 57.468 57.176 0.292 RESID 103 (D): CB 38.784 38.784 40.423 -1.639 RESID 103 (D): H 8.791 8.791 8.753 0.038 RESID 104 (K): N 116.308 116.308 119.577 -3.269 RESID 104 (K): HA 3.781 3.781 4.229 -0.448 RESID 104 (K): CA 59.839 59.839 59.048 0.791 RESID 104 (K): CB 32.172 32.172 31.878 0.294 RESID 104 (K): H 7.886 7.886 7.735 0.151 RESID 105 (A): N 122.364 122.364 122.311 0.053 RESID 105 (A): HA 3.960 3.960 3.929 0.031 RESID 105 (A): CA 55.038 55.038 54.674 0.364 RESID 105 (A): CB 17.941 17.941 17.768 0.173 RESID 105 (A): H 7.343 7.343 7.427 -0.084 RESID 106 (I): N 119.713 119.713 119.331 0.382 RESID 106 (I): HA 3.478 3.478 3.561 -0.083 RESID 106 (I): CA 66.198 66.198 65.609 0.589 RESID 106 (I): CB 37.523 37.523 37.614 -0.091 RESID 106 (I): H 8.124 8.124 7.954 0.170 RESID 107 (F): N 117.557 117.557 118.651 -1.094 RESID 107 (F): HA 4.446 4.446 4.576 -0.130 RESID 107 (F): CA 56.927 56.927 59.836 -2.909 RESID 107 (F): CB 37.264 37.264 38.082 -0.818 RESID 107 (F): H 8.448 8.448 8.126 0.322 RESID 108 (R): N 117.407 117.407 118.688 -1.281 RESID 108 (R): HA 4.083 4.083 4.142 -0.059 RESID 108 (R): CA 58.629 58.629 58.894 -0.265 RESID 108 (R): CB 30.460 30.460 30.176 0.284 RESID 108 (R): H 7.568 7.568 8.355 -0.787 RESID 109 (R): N 117.561 117.561 116.999 0.562 RESID 109 (R): HA 3.998 3.998 4.148 -0.150 RESID 109 (R): CA 57.555 57.555 58.018 -0.463 RESID 109 (R): CB 31.587 31.587 31.592 -0.005 RESID 109 (R): H 7.281 7.281 7.744 -0.463 RESID 110 (Y): N 116.115 116.115 117.789 -1.674 RESID 110 (Y): HA 5.328 5.328 5.064 0.265 RESID 110 (Y): CA 54.502 54.502 55.343 -0.841 RESID 110 (Y): CB 38.489 38.489 39.544 -1.055 RESID 110 (Y): H 8.877 8.877 8.240 0.637 RESID 111 (P): HA 4.479 4.479 4.663 -0.184 RESID 111 (P): CA 64.793 64.793 64.266 0.527 RESID 111 (P): CB 31.671 31.671 32.182 -0.511 RESID 112 (H): N 116.277 116.277 115.064 1.213 RESID 112 (H): HA 4.432 4.432 4.482 -0.050 RESID 112 (H): CA 58.474 58.474 57.166 1.308 RESID 112 (H): CB 28.821 28.821 27.831 0.990 RESID 112 (H): H 8.300 8.300 8.516 -0.216 RESID 113 (L): N 120.770 120.770 119.313 1.457 RESID 113 (L): HA 4.101 4.101 4.132 -0.031 RESID 113 (L): CA 54.203 54.203 55.472 -1.269 RESID 113 (L): CB 41.877 41.877 40.627 1.250 RESID 113 (L): H 7.518 7.518 7.200 0.318 N HA C CA CB H RESID 60 (L): -0.077 0.012 ----- -0.419 0.572 -0.166 RESID 61 (A): 1.588 -0.110 ----- 0.394 -1.331 0.361 RESID 62 (A): 1.946 -0.356 ----- 0.749 -0.811 -0.519 RESID 63 (L): -2.059 -0.120 ----- -0.944 -1.011 -0.237 RESID 64 (H): 3.146 -0.345 ----- 0.894 -0.072 -0.094 RESID 65 (A): ----- 0.051 ----- 0.163 0.029 ----- RESID 66 (D): 0.209 -0.045 ----- -0.745 -0.048 0.070 RESID 67 (G): -4.380 ----- ----- 0.229 ----- 0.067 RESID 68 (P): ----- -0.127 ----- -0.786 -0.087 ----- RESID 69 (H): 1.519 -0.042 ----- 0.321 0.126 0.364 RESID 70 (A): -1.294 -0.540 ----- 0.073 -0.097 -0.595 RESID 71 (G): -3.171 ----- ----- 0.355 ----- 0.154 RESID 72 (L): -2.951 0.167 ----- -0.130 -0.118 0.027 RESID 73 (P): ----- 0.204 ----- -1.337 -0.758 ----- RESID 74 (V): 0.695 -0.383 ----- 1.407 -0.797 -0.661 RESID 75 (T): -1.015 0.428 ----- 0.535 2.304 0.617 RESID 76 (R): ----- 0.212 ----- ----- ----- ----- RESID 77 (S): 0.992 0.024 ----- -0.772 -0.410 0.343 RESID 78 (D): -1.350 0.119 ----- 0.666 2.898 -0.582 RESID 79 (A): -2.095 -0.101 ----- -0.197 1.581 -0.474 RESID 80 (R): -2.831 -0.185 ----- 2.120 0.095 0.142 RESID 81 (V): -0.872 -0.171 ----- -0.034 0.078 -0.874 RESID 82 (L): -3.305 0.255 ----- -0.428 -0.381 -0.736 RESID 83 (I): 1.946 0.103 ----- 0.056 0.627 0.605 RESID 84 (F): 2.794 0.078 ----- 0.518 -0.134 0.012 RESID 85 (N): -0.480 -0.046 ----- -0.063 -0.830 0.218 RESID 86 (D): -2.188 0.057 ----- -0.435 1.452 -0.261 RESID 87 (W): 0.062 -0.199 ----- 0.417 -1.658 -0.239 RESID 88 (E): -0.108 -0.182 ----- 0.017 0.650 0.120 RESID 89 (E): -3.458 0.110 ----- -0.814 0.322 -0.424 RESID 90 (R): 2.076 -0.086 ----- 0.566 1.960 -0.338 RESID 91 (K): -1.625 -0.404 ----- -0.708 -1.136 0.208 RESID 92 (R): -1.786 -0.072 ----- 0.209 -0.478 -0.699 RESID 93 (S): -1.531 0.201 ----- -0.629 -0.093 -0.324 RESID 94 (E): 0.521 -0.451 ----- 0.433 -0.269 -0.217 RESID 95 (P): ----- -0.099 ----- 0.356 -0.370 ----- RESID 96 (W): -0.892 -0.110 ----- 2.003 -0.495 -0.085 RESID 97 (L): 0.978 -0.368 ----- 1.739 0.911 0.074 RESID 98 (R): 0.513 -0.012 ----- -1.198 -0.047 0.287 RESID 99 (L): -0.163 -0.800 ----- 0.640 -2.862 -0.211 RESID 100 (D): 2.292 -0.299 ----- -0.461 -1.638 -0.550 RESID 101 (M): 4.987 -0.141 ----- -1.093 0.298 0.334 RESID 102 (S): -1.709 0.359 ----- 0.343 0.118 0.344 RESID 103 (D): -2.882 -0.340 ----- 0.292 -1.639 0.038 RESID 104 (K): -3.269 -0.448 ----- 0.791 0.294 0.151 RESID 105 (A): 0.053 0.031 ----- 0.364 0.173 -0.084 RESID 106 (I): 0.382 -0.083 ----- 0.589 -0.091 0.170 RESID 107 (F): -1.094 -0.130 ----- -2.909 -0.818 0.322 RESID 108 (R): -1.281 -0.059 ----- -0.265 0.284 -0.787 RESID 109 (R): 0.562 -0.150 ----- -0.463 -0.005 -0.463 RESID 110 (Y): -1.674 0.265 ----- -0.841 -1.055 0.637 RESID 111 (P): ----- -0.184 ----- 0.527 -0.511 ----- RESID 112 (H): 1.213 -0.050 ----- 1.308 0.990 -0.216 RESID 113 (L): 1.457 -0.031 ----- -1.269 1.250 0.318 DATA CS_STAT_INFO N RMS: 2.017 ppm Count: 49 Average Difference: 0.438 +/- 1.989 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 57 Average Difference: 0.056 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.878 ppm Count: 54 Average Difference: -0.048 +/- 0.885 ppm DATA CS_STAT_INFO CB RMS: 1.025 ppm Count: 52 Average Difference: 0.082 +/- 1.032 ppm DATA CS_STAT_INFO HN RMS: 0.397 ppm Count: 49 Average Difference: 0.086 +/- 0.391 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 59 (A): N 123.352 123.352 124.654 -1.302 RESID 59 (A): HA 4.284 4.284 4.594 -0.310 RESID 59 (A): CA 52.296 52.296 52.050 0.246 RESID 59 (A): CB 19.633 19.633 21.106 -1.473 RESID 59 (A): H 7.997 7.997 8.296 -0.299 RESID 60 (L): N 120.985 120.985 121.349 -0.364 RESID 60 (L): HA 4.453 4.453 4.588 -0.135 RESID 60 (L): CA 54.287 54.287 54.399 -0.112 RESID 60 (L): CB 43.255 43.255 43.831 -0.576 RESID 60 (L): H 8.169 8.169 8.297 -0.128 RESID 61 (A): N 125.303 125.303 128.100 -2.797 RESID 61 (A): HA 4.497 4.497 4.541 -0.044 RESID 61 (A): CA 51.227 51.227 51.008 0.219 RESID 61 (A): CB 20.176 20.176 20.136 0.041 RESID 61 (A): H 8.445 8.445 8.249 0.196 RESID 62 (A): N 127.804 127.804 126.504 1.300 RESID 62 (A): HA 4.316 4.316 4.673 -0.357 RESID 62 (A): CA 52.009 52.009 51.132 0.877 RESID 62 (A): CB 18.985 18.985 19.930 -0.945 RESID 62 (A): H 8.583 8.583 9.055 -0.472 RESID 63 (L): N 120.096 120.096 121.861 -1.765 RESID 63 (L): HA 4.884 4.884 5.007 -0.123 RESID 63 (L): CA 51.892 51.892 52.814 -0.922 RESID 63 (L): CB 44.132 44.132 45.282 -1.150 RESID 63 (L): H 8.077 8.077 8.313 -0.236 RESID 64 (H): N 122.245 122.245 118.974 3.271 RESID 64 (H): HA 4.240 4.240 4.588 -0.348 RESID 64 (H): CA 58.026 58.026 57.094 0.932 RESID 64 (H): CB 31.338 31.338 31.443 -0.105 RESID 64 (H): H 8.629 8.629 8.744 -0.115 RESID 65 (A): HA 4.350 4.350 4.354 -0.004 RESID 65 (A): CA 53.349 53.349 52.894 0.455 RESID 65 (A): CB 19.718 19.718 19.741 -0.023 RESID 66 (D): N 115.211 115.211 115.732 -0.521 RESID 66 (D): HA 4.689 4.689 4.775 -0.086 RESID 66 (D): CA 52.522 52.522 53.471 -0.949 RESID 66 (D): CB 42.751 42.751 44.165 -1.414 RESID 66 (D): H 7.869 7.869 7.891 -0.022 RESID 67 (G): N 105.349 105.349 108.858 -3.509 RESID 67 (G): CA 45.266 45.266 45.005 0.261 RESID 67 (G): H 8.441 8.441 8.386 0.055 RESID 68 (P): HA 4.119 4.119 4.243 -0.124 RESID 68 (P): CA 64.204 64.204 64.994 -0.790 RESID 68 (P): CB 31.521 31.521 31.611 -0.090 RESID 69 (H): N 116.893 116.893 115.400 1.493 RESID 69 (H): HA 4.685 4.685 4.717 -0.032 RESID 69 (H): CA 52.986 52.986 52.657 0.329 RESID 69 (H): CB 29.477 29.477 29.320 0.157 RESID 69 (H): H 8.503 8.503 8.142 0.361 RESID 70 (A): N 120.705 120.705 121.974 -1.269 RESID 70 (A): HA 3.567 3.567 4.089 -0.522 RESID 70 (A): CA 53.779 53.779 53.712 0.066 RESID 70 (A): CB 18.200 18.200 18.321 -0.121 RESID 70 (A): H 6.892 6.892 7.480 -0.588 RESID 71 (G): N 109.407 109.407 113.737 -4.330 RESID 71 (G): CA 45.346 45.346 45.009 0.337 RESID 71 (G): H 9.144 9.144 9.029 0.115 RESID 72 (L): N 119.969 119.969 121.872 -1.903 RESID 72 (L): HA 4.860 4.860 4.751 0.109 RESID 72 (L): CA 52.076 52.076 52.538 -0.462 RESID 72 (L): CB 41.464 41.464 41.730 -0.266 RESID 72 (L): H 8.255 8.255 8.194 0.061 RESID 73 (P): HA 4.838 4.838 4.636 0.202 RESID 73 (P): CA 61.510 61.510 62.810 -1.300 RESID 73 (P): CB 31.407 31.407 32.142 -0.735 RESID 74 (V): N 121.438 121.438 120.699 0.739 RESID 74 (V): HA 3.489 3.489 3.884 -0.395 RESID 74 (V): CA 65.653 65.653 64.096 1.557 RESID 74 (V): CB 31.323 31.323 32.132 -0.808 RESID 74 (V): H 7.729 7.729 8.309 -0.580 RESID 75 (T): N 108.826 108.826 110.695 -1.869 RESID 75 (T): HA 5.015 5.015 4.553 0.462 RESID 75 (T): CA 59.822 59.822 59.459 0.363 RESID 75 (T): CB 74.087 74.087 71.698 2.389 RESID 75 (T): H 8.763 8.763 8.252 0.511 RESID 76 (R): HA 3.930 3.930 3.800 0.130 RESID 77 (S): N 114.493 114.493 115.041 -0.548 RESID 77 (S): HA 4.133 4.133 4.066 0.067 RESID 77 (S): CA 60.600 60.600 62.101 -1.501 RESID 77 (S): CB 62.378 62.378 62.759 -0.381 RESID 77 (S): H 8.231 8.231 8.360 -0.129 RESID 78 (D): N 120.698 120.698 122.538 -1.840 RESID 78 (D): HA 4.408 4.408 4.304 0.104 RESID 78 (D): CA 58.079 58.079 57.441 0.638 RESID 78 (D): CB 43.334 43.334 40.394 2.940 RESID 78 (D): H 7.388 7.388 8.048 -0.660 RESID 79 (A): N 120.570 120.570 122.639 -2.069 RESID 79 (A): HA 3.724 3.724 3.839 -0.115 RESID 79 (A): CA 54.901 54.901 55.115 -0.214 RESID 79 (A): CB 19.746 19.746 18.233 1.513 RESID 79 (A): H 7.873 7.873 8.236 -0.363 RESID 80 (R): N 116.347 116.347 118.847 -2.500 RESID 80 (R): HA 3.808 3.808 3.982 -0.174 RESID 80 (R): CA 61.567 61.567 59.645 1.923 RESID 80 (R): CB 30.431 30.431 30.285 0.146 RESID 80 (R): H 8.117 8.117 8.048 0.069 RESID 81 (V): N 119.158 119.158 120.016 -0.858 RESID 81 (V): HA 3.668 3.668 3.871 -0.203 RESID 81 (V): CA 66.913 66.913 66.941 -0.028 RESID 81 (V): CB 31.772 31.772 31.743 0.029 RESID 81 (V): H 7.373 7.373 8.284 -0.911 RESID 82 (L): N 118.515 118.515 121.915 -3.400 RESID 82 (L): HA 4.112 4.112 3.873 0.239 RESID 82 (L): CA 58.255 58.255 58.739 -0.484 RESID 82 (L): CB 41.504 41.504 41.931 -0.427 RESID 82 (L): H 7.589 7.589 8.280 -0.691 RESID 83 (I): N 121.181 121.181 119.210 1.971 RESID 83 (I): HA 3.774 3.774 3.690 0.084 RESID 83 (I): CA 65.831 65.831 65.764 0.067 RESID 83 (I): CB 38.588 38.588 37.996 0.592 RESID 83 (I): H 8.755 8.755 8.223 0.532 RESID 84 (F): N 123.192 123.192 120.365 2.827 RESID 84 (F): HA 4.162 4.162 4.098 0.064 RESID 84 (F): CA 62.656 62.656 62.100 0.556 RESID 84 (F): CB 39.064 39.064 39.214 -0.150 RESID 84 (F): H 8.683 8.683 8.566 0.117 RESID 85 (N): N 118.056 118.056 118.534 -0.478 RESID 85 (N): HA 4.465 4.465 4.484 -0.019 RESID 85 (N): CA 56.147 56.147 56.279 -0.132 RESID 85 (N): CB 37.903 37.903 38.713 -0.810 RESID 85 (N): H 8.892 8.892 8.666 0.226 RESID 86 (D): N 120.374 120.374 122.021 -1.647 RESID 86 (D): HA 4.452 4.452 4.350 0.102 RESID 86 (D): CA 57.297 57.297 58.170 -0.873 RESID 86 (D): CB 42.267 42.267 40.947 1.319 RESID 86 (D): H 8.146 8.146 8.347 -0.201 RESID 87 (W): N 121.401 121.401 121.500 -0.099 RESID 87 (W): HA 3.957 3.957 4.129 -0.172 RESID 87 (W): CA 61.787 61.787 61.905 -0.118 RESID 87 (W): CB 27.946 27.946 29.581 -1.635 RESID 87 (W): H 8.121 8.121 8.418 -0.297 RESID 88 (E): N 117.779 117.779 118.305 -0.526 RESID 88 (E): HA 2.946 2.946 3.169 -0.223 RESID 88 (E): CA 59.670 59.670 59.711 -0.041 RESID 88 (E): CB 29.540 29.540 28.850 0.690 RESID 88 (E): H 8.613 8.613 8.460 0.153 RESID 89 (E): N 116.209 116.209 119.240 -3.031 RESID 89 (E): HA 4.001 4.001 3.930 0.071 RESID 89 (E): CA 58.490 58.490 59.166 -0.676 RESID 89 (E): CB 29.888 29.888 29.440 0.448 RESID 89 (E): H 7.456 7.456 7.861 -0.405 RESID 90 (R): N 119.957 119.957 118.050 1.907 RESID 90 (R): HA 3.953 3.953 3.964 -0.011 RESID 90 (R): CA 58.577 58.577 58.863 -0.286 RESID 90 (R): CB 31.731 31.731 30.030 1.701 RESID 90 (R): H 8.134 8.134 8.208 -0.074 RESID 91 (K): N 118.871 118.871 120.130 -1.259 RESID 91 (K): HA 3.672 3.672 4.106 -0.434 RESID 91 (K): CA 57.710 57.710 58.055 -0.345 RESID 91 (K): CB 30.505 30.505 31.571 -1.066 RESID 91 (K): H 8.325 8.325 8.131 0.194 RESID 92 (R): N 117.453 117.453 118.635 -1.182 RESID 92 (R): HA 3.875 3.875 3.950 -0.075 RESID 92 (R): CA 58.881 58.881 58.465 0.416 RESID 92 (R): CB 29.785 29.785 30.004 -0.219 RESID 92 (R): H 7.069 7.069 7.825 -0.756 RESID 93 (S): N 110.842 110.842 113.946 -3.104 RESID 93 (S): HA 4.513 4.513 4.224 0.289 RESID 93 (S): CA 58.762 58.762 60.288 -1.526 RESID 93 (S): CB 64.164 64.164 63.774 0.390 RESID 93 (S): H 7.427 7.427 7.800 -0.373 RESID 94 (E): N 121.732 121.732 119.242 2.490 RESID 94 (E): HA 3.677 3.677 4.079 -0.402 RESID 94 (E): CA 52.886 52.886 52.663 0.223 RESID 94 (E): CB 30.054 30.054 30.464 -0.410 RESID 94 (E): H 7.629 7.629 7.819 -0.190 RESID 95 (P): HA 4.308 4.308 4.397 -0.089 RESID 95 (P): CA 64.631 64.631 63.626 1.005 RESID 95 (P): CB 31.484 31.484 32.018 -0.534 RESID 96 (W): N 115.321 115.321 116.396 -1.075 RESID 96 (W): HA 4.655 4.655 4.737 -0.082 RESID 96 (W): CA 56.766 56.766 55.002 1.764 RESID 96 (W): CB 28.016 28.016 28.275 -0.259 RESID 96 (W): H 6.840 6.840 6.669 0.171 RESID 97 (L): N 125.159 125.159 123.923 1.236 RESID 97 (L): HA 4.177 4.177 4.465 -0.288 RESID 97 (L): CA 56.099 56.099 54.425 1.674 RESID 97 (L): CB 43.228 43.228 42.482 0.746 RESID 97 (L): H 7.287 7.287 7.242 0.045 RESID 98 (R): N 128.515 128.515 127.829 0.686 RESID 98 (R): HA 4.588 4.588 4.612 -0.024 RESID 98 (R): CA 55.090 55.090 55.447 -0.357 RESID 98 (R): CB 31.336 31.336 31.278 0.058 RESID 98 (R): H 8.898 8.898 8.623 0.275 RESID 99 (L): N 127.834 127.834 122.933 4.901 RESID 99 (L): HA 3.596 3.596 4.309 -0.713 RESID 99 (L): CA 54.578 54.578 54.162 0.416 RESID 99 (L): CB 40.174 40.174 42.673 -2.499 RESID 99 (L): H 8.362 8.362 8.272 0.090 RESID 100 (D): N 127.038 127.038 127.293 -0.255 RESID 100 (D): HA 4.712 4.712 4.851 -0.139 RESID 100 (D): CA 53.014 53.014 54.201 -1.187 RESID 100 (D): CB 41.398 41.398 42.779 -1.381 RESID 100 (D): H 7.998 7.998 8.646 -0.648 RESID 101 (M): N 122.551 122.551 116.749 5.802 RESID 101 (M): HA 4.533 4.533 4.675 -0.142 RESID 101 (M): CA 53.583 53.583 54.415 -0.832 RESID 101 (M): CB 33.400 33.400 33.574 -0.174 RESID 101 (M): H 8.761 8.761 8.125 0.636 RESID 102 (S): N 116.261 116.261 115.965 0.296 RESID 102 (S): HA 4.191 4.191 4.219 -0.028 RESID 102 (S): CA 58.655 58.655 57.805 0.850 RESID 102 (S): CB 64.764 64.764 65.759 -0.995 RESID 102 (S): H 8.212 8.212 7.732 0.480 RESID 103 (D): N 121.700 121.700 120.764 0.936 RESID 103 (D): HA 3.813 3.813 3.987 -0.174 RESID 103 (D): CA 57.468 57.468 57.456 0.011 RESID 103 (D): CB 38.784 38.784 39.823 -1.039 RESID 103 (D): H 8.791 8.791 8.922 -0.131 RESID 104 (K): N 116.308 116.308 119.746 -3.438 RESID 104 (K): HA 3.781 3.781 4.144 -0.363 RESID 104 (K): CA 59.839 59.839 58.582 1.257 RESID 104 (K): CB 32.172 32.172 31.448 0.724 RESID 104 (K): H 7.886 7.886 7.990 -0.104 RESID 105 (A): N 122.364 122.364 122.389 -0.025 RESID 105 (A): HA 3.960 3.960 4.172 -0.212 RESID 105 (A): CA 55.038 55.038 54.946 0.092 RESID 105 (A): CB 17.941 17.941 18.016 -0.075 RESID 105 (A): H 7.343 7.343 7.725 -0.382 RESID 106 (I): N 119.713 119.713 119.311 0.402 RESID 106 (I): HA 3.478 3.478 3.655 -0.177 RESID 106 (I): CA 66.198 66.198 65.785 0.413 RESID 106 (I): CB 37.523 37.523 37.760 -0.236 RESID 106 (I): H 8.124 8.124 8.376 -0.252 RESID 107 (F): N 117.557 117.557 118.931 -1.374 RESID 107 (F): HA 4.446 4.446 4.586 -0.140 RESID 107 (F): CA 56.927 56.927 59.524 -2.597 RESID 107 (F): CB 37.264 37.264 37.995 -0.731 RESID 107 (F): H 8.448 8.448 8.090 0.358 RESID 108 (R): N 117.407 117.407 118.523 -1.116 RESID 108 (R): HA 4.083 4.083 4.237 -0.154 RESID 108 (R): CA 58.629 58.629 58.216 0.413 RESID 108 (R): CB 30.460 30.460 29.936 0.524 RESID 108 (R): H 7.568 7.568 8.324 -0.756 RESID 109 (R): N 117.561 117.561 117.041 0.520 RESID 109 (R): HA 3.998 3.998 4.134 -0.136 RESID 109 (R): CA 57.555 57.555 58.310 -0.755 RESID 109 (R): CB 31.587 31.587 31.376 0.211 RESID 109 (R): H 7.281 7.281 8.040 -0.759 RESID 110 (Y): N 116.115 116.115 117.006 -0.891 RESID 110 (Y): HA 5.328 5.328 5.083 0.245 RESID 110 (Y): CA 54.502 54.502 55.297 -0.795 RESID 110 (Y): CB 38.489 38.489 39.618 -1.129 RESID 110 (Y): H 8.877 8.877 8.291 0.586 RESID 111 (P): HA 4.479 4.479 4.668 -0.189 RESID 111 (P): CA 64.793 64.793 64.276 0.517 RESID 111 (P): CB 31.671 31.671 32.217 -0.546 RESID 112 (H): N 116.277 116.277 115.249 1.028 RESID 112 (H): HA 4.432 4.432 4.496 -0.064 RESID 112 (H): CA 58.474 58.474 57.249 1.225 RESID 112 (H): CB 28.821 28.821 27.869 0.952 RESID 112 (H): H 8.300 8.300 8.596 -0.296 RESID 113 (L): N 120.770 120.770 119.678 1.092 RESID 113 (L): HA 4.101 4.101 4.281 -0.180 RESID 113 (L): CA 54.203 54.203 54.897 -0.694 RESID 113 (L): CB 41.877 41.877 40.670 1.207 RESID 113 (L): H 7.518 7.518 7.301 0.217 N HA C CA CB H RESID 60 (L): -0.364 -0.135 ----- -0.112 -0.576 -0.128 RESID 61 (A): -2.797 -0.044 ----- 0.219 0.041 0.196 RESID 62 (A): 1.300 -0.357 ----- 0.877 -0.945 -0.472 RESID 63 (L): -1.765 -0.123 ----- -0.922 -1.150 -0.236 RESID 64 (H): 3.271 -0.348 ----- 0.932 -0.105 -0.115 RESID 65 (A): ----- -0.004 ----- 0.455 -0.023 ----- RESID 66 (D): -0.521 -0.086 ----- -0.949 -1.414 -0.022 RESID 67 (G): -3.509 ----- ----- 0.261 ----- 0.055 RESID 68 (P): ----- -0.124 ----- -0.790 -0.090 ----- RESID 69 (H): 1.493 -0.032 ----- 0.329 0.157 0.361 RESID 70 (A): -1.269 -0.522 ----- 0.066 -0.121 -0.588 RESID 71 (G): -4.330 ----- ----- 0.337 ----- 0.115 RESID 72 (L): -1.903 0.109 ----- -0.462 -0.266 0.061 RESID 73 (P): ----- 0.202 ----- -1.300 -0.735 ----- RESID 74 (V): 0.739 -0.395 ----- 1.557 -0.808 -0.580 RESID 75 (T): -1.869 0.462 ----- 0.363 2.389 0.511 RESID 76 (R): ----- 0.130 ----- ----- ----- ----- RESID 77 (S): -0.548 0.067 ----- -1.501 -0.381 -0.129 RESID 78 (D): -1.840 0.104 ----- 0.638 2.940 -0.660 RESID 79 (A): -2.069 -0.115 ----- -0.214 1.513 -0.363 RESID 80 (R): -2.500 -0.174 ----- 1.923 0.146 0.069 RESID 81 (V): -0.858 -0.203 ----- -0.028 0.029 -0.911 RESID 82 (L): -3.400 0.239 ----- -0.484 -0.427 -0.691 RESID 83 (I): 1.971 0.084 ----- 0.067 0.592 0.532 RESID 84 (F): 2.827 0.064 ----- 0.556 -0.150 0.117 RESID 85 (N): -0.478 -0.019 ----- -0.132 -0.810 0.226 RESID 86 (D): -1.647 0.102 ----- -0.873 1.319 -0.201 RESID 87 (W): -0.099 -0.172 ----- -0.118 -1.635 -0.297 RESID 88 (E): -0.526 -0.223 ----- -0.041 0.690 0.153 RESID 89 (E): -3.031 0.071 ----- -0.676 0.448 -0.405 RESID 90 (R): 1.907 -0.011 ----- -0.286 1.701 -0.074 RESID 91 (K): -1.259 -0.434 ----- -0.345 -1.066 0.194 RESID 92 (R): -1.182 -0.075 ----- 0.416 -0.219 -0.756 RESID 93 (S): -3.104 0.289 ----- -1.526 0.390 -0.373 RESID 94 (E): 2.490 -0.402 ----- 0.223 -0.410 -0.190 RESID 95 (P): ----- -0.089 ----- 1.005 -0.534 ----- RESID 96 (W): -1.075 -0.082 ----- 1.764 -0.259 0.171 RESID 97 (L): 1.236 -0.288 ----- 1.674 0.746 0.045 RESID 98 (R): 0.686 -0.024 ----- -0.357 0.058 0.275 RESID 99 (L): 4.901 -0.713 ----- 0.416 -2.499 0.090 RESID 100 (D): -0.255 -0.139 ----- -1.187 -1.381 -0.648 RESID 101 (M): 5.802 -0.142 ----- -0.832 -0.174 0.636 RESID 102 (S): 0.296 -0.028 ----- 0.850 -0.995 0.480 RESID 103 (D): 0.936 -0.174 ----- 0.011 -1.039 -0.131 RESID 104 (K): -3.438 -0.363 ----- 1.257 0.724 -0.104 RESID 105 (A): -0.025 -0.212 ----- 0.092 -0.075 -0.382 RESID 106 (I): 0.402 -0.177 ----- 0.413 -0.236 -0.252 RESID 107 (F): -1.374 -0.140 ----- -2.597 -0.731 0.358 RESID 108 (R): -1.116 -0.154 ----- 0.413 0.524 -0.756 RESID 109 (R): 0.520 -0.136 ----- -0.755 0.211 -0.759 RESID 110 (Y): -0.891 0.245 ----- -0.795 -1.129 0.586 RESID 111 (P): ----- -0.189 ----- 0.517 -0.546 ----- RESID 112 (H): 1.028 -0.064 ----- 1.225 0.952 -0.296 RESID 113 (L): 1.092 -0.180 ----- -0.694 1.207 0.217 DATA CS_STAT_INFO N RMS: 2.126 ppm Count: 49 Average Difference: 0.356 +/- 2.118 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 57 Average Difference: 0.064 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.884 ppm Count: 54 Average Difference: -0.021 +/- 0.892 ppm DATA CS_STAT_INFO CB RMS: 1.001 ppm Count: 52 Average Difference: 0.108 +/- 1.005 ppm DATA CS_STAT_INFO HN RMS: 0.405 ppm Count: 49 Average Difference: 0.110 +/- 0.394 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 59 (A): N 123.352 123.352 122.285 1.067 RESID 59 (A): HA 4.284 4.284 4.700 -0.416 RESID 59 (A): CA 52.296 52.296 51.841 0.455 RESID 59 (A): CB 19.633 19.633 20.963 -1.330 RESID 59 (A): H 7.997 7.997 8.056 -0.059 RESID 60 (L): N 120.985 120.985 120.896 0.089 RESID 60 (L): HA 4.453 4.453 4.520 -0.067 RESID 60 (L): CA 54.287 54.287 54.281 0.007 RESID 60 (L): CB 43.255 43.255 44.013 -0.758 RESID 60 (L): H 8.169 8.169 8.294 -0.125 RESID 61 (A): N 125.303 125.303 125.514 -0.211 RESID 61 (A): HA 4.497 4.497 4.465 0.032 RESID 61 (A): CA 51.227 51.227 51.055 0.172 RESID 61 (A): CB 20.176 20.176 20.194 -0.018 RESID 61 (A): H 8.445 8.445 8.171 0.274 RESID 62 (A): N 127.804 127.804 125.814 1.990 RESID 62 (A): HA 4.316 4.316 4.685 -0.369 RESID 62 (A): CA 52.009 52.009 51.163 0.846 RESID 62 (A): CB 18.985 18.985 19.882 -0.897 RESID 62 (A): H 8.583 8.583 9.039 -0.456 RESID 63 (L): N 120.096 120.096 121.961 -1.865 RESID 63 (L): HA 4.884 4.884 4.994 -0.110 RESID 63 (L): CA 51.892 51.892 52.805 -0.913 RESID 63 (L): CB 44.132 44.132 45.250 -1.118 RESID 63 (L): H 8.077 8.077 8.329 -0.252 RESID 64 (H): N 122.245 122.245 118.755 3.490 RESID 64 (H): HA 4.240 4.240 4.598 -0.358 RESID 64 (H): CA 58.026 58.026 56.876 1.150 RESID 64 (H): CB 31.338 31.338 31.727 -0.390 RESID 64 (H): H 8.629 8.629 8.680 -0.051 RESID 65 (A): HA 4.350 4.350 4.337 0.013 RESID 65 (A): CA 53.349 53.349 52.986 0.363 RESID 65 (A): CB 19.718 19.718 19.580 0.138 RESID 66 (D): N 115.211 115.211 115.056 0.155 RESID 66 (D): HA 4.689 4.689 4.673 0.016 RESID 66 (D): CA 52.522 52.522 53.077 -0.555 RESID 66 (D): CB 42.751 42.751 42.934 -0.183 RESID 66 (D): H 7.869 7.869 7.907 -0.038 RESID 67 (G): N 105.349 105.349 108.388 -3.039 RESID 67 (G): CA 45.266 45.266 44.867 0.399 RESID 67 (G): H 8.441 8.441 8.489 -0.048 RESID 68 (P): HA 4.119 4.119 4.254 -0.135 RESID 68 (P): CA 64.204 64.204 64.997 -0.793 RESID 68 (P): CB 31.521 31.521 31.626 -0.105 RESID 69 (H): N 116.893 116.893 115.442 1.451 RESID 69 (H): HA 4.685 4.685 4.733 -0.048 RESID 69 (H): CA 52.986 52.986 52.614 0.372 RESID 69 (H): CB 29.477 29.477 29.285 0.192 RESID 69 (H): H 8.503 8.503 8.129 0.374 RESID 70 (A): N 120.705 120.705 121.985 -1.280 RESID 70 (A): HA 3.567 3.567 4.098 -0.531 RESID 70 (A): CA 53.779 53.779 53.705 0.074 RESID 70 (A): CB 18.200 18.200 18.306 -0.106 RESID 70 (A): H 6.892 6.892 7.506 -0.614 RESID 71 (G): N 109.407 109.407 112.536 -3.129 RESID 71 (G): CA 45.346 45.346 45.018 0.328 RESID 71 (G): H 9.144 9.144 8.959 0.185 RESID 72 (L): N 119.969 119.969 122.763 -2.794 RESID 72 (L): HA 4.860 4.860 4.713 0.147 RESID 72 (L): CA 52.076 52.076 52.115 -0.039 RESID 72 (L): CB 41.464 41.464 41.601 -0.137 RESID 72 (L): H 8.255 8.255 8.221 0.034 RESID 73 (P): HA 4.838 4.838 4.653 0.185 RESID 73 (P): CA 61.510 61.510 62.769 -1.259 RESID 73 (P): CB 31.407 31.407 32.175 -0.768 RESID 74 (V): N 121.438 121.438 120.637 0.801 RESID 74 (V): HA 3.489 3.489 3.871 -0.382 RESID 74 (V): CA 65.653 65.653 64.201 1.452 RESID 74 (V): CB 31.323 31.323 32.108 -0.785 RESID 74 (V): H 7.729 7.729 8.160 -0.431 RESID 75 (T): N 108.826 108.826 109.641 -0.815 RESID 75 (T): HA 5.015 5.015 4.583 0.432 RESID 75 (T): CA 59.822 59.822 59.230 0.592 RESID 75 (T): CB 74.087 74.087 71.803 2.284 RESID 75 (T): H 8.763 8.763 7.948 0.815 RESID 76 (R): HA 3.930 3.930 3.656 0.274 RESID 77 (S): N 114.493 114.493 114.425 0.068 RESID 77 (S): HA 4.133 4.133 4.041 0.092 RESID 77 (S): CA 60.600 60.600 61.748 -1.148 RESID 77 (S): CB 62.378 62.378 62.808 -0.430 RESID 77 (S): H 8.231 8.231 8.340 -0.109 RESID 78 (D): N 120.698 120.698 122.412 -1.714 RESID 78 (D): HA 4.408 4.408 4.332 0.076 RESID 78 (D): CA 58.079 58.079 57.254 0.825 RESID 78 (D): CB 43.334 43.334 40.434 2.900 RESID 78 (D): H 7.388 7.388 8.008 -0.620 RESID 79 (A): N 120.570 120.570 122.662 -2.092 RESID 79 (A): HA 3.724 3.724 3.783 -0.059 RESID 79 (A): CA 54.901 54.901 55.043 -0.142 RESID 79 (A): CB 19.746 19.746 18.157 1.589 RESID 79 (A): H 7.873 7.873 8.291 -0.418 RESID 80 (R): N 116.347 116.347 118.778 -2.431 RESID 80 (R): HA 3.808 3.808 3.920 -0.112 RESID 80 (R): CA 61.567 61.567 59.620 1.947 RESID 80 (R): CB 30.431 30.431 30.270 0.161 RESID 80 (R): H 8.117 8.117 8.094 0.023 RESID 81 (V): N 119.158 119.158 120.095 -0.937 RESID 81 (V): HA 3.668 3.668 3.887 -0.219 RESID 81 (V): CA 66.913 66.913 66.596 0.318 RESID 81 (V): CB 31.772 31.772 31.724 0.048 RESID 81 (V): H 7.373 7.373 8.077 -0.704 RESID 82 (L): N 118.515 118.515 121.762 -3.247 RESID 82 (L): HA 4.112 4.112 3.872 0.240 RESID 82 (L): CA 58.255 58.255 58.635 -0.380 RESID 82 (L): CB 41.504 41.504 41.914 -0.410 RESID 82 (L): H 7.589 7.589 8.267 -0.678 RESID 83 (I): N 121.181 121.181 119.422 1.759 RESID 83 (I): HA 3.774 3.774 3.681 0.093 RESID 83 (I): CA 65.831 65.831 65.832 -0.001 RESID 83 (I): CB 38.588 38.588 37.972 0.616 RESID 83 (I): H 8.755 8.755 8.256 0.499 RESID 84 (F): N 123.192 123.192 120.064 3.128 RESID 84 (F): HA 4.162 4.162 4.109 0.053 RESID 84 (F): CA 62.656 62.656 62.283 0.373 RESID 84 (F): CB 39.064 39.064 39.101 -0.037 RESID 84 (F): H 8.683 8.683 8.605 0.078 RESID 85 (N): N 118.056 118.056 117.767 0.289 RESID 85 (N): HA 4.465 4.465 4.261 0.204 RESID 85 (N): CA 56.147 56.147 57.088 -0.941 RESID 85 (N): CB 37.903 37.903 38.244 -0.341 RESID 85 (N): H 8.892 8.892 8.455 0.437 RESID 86 (D): N 120.374 120.374 121.707 -1.333 RESID 86 (D): HA 4.452 4.452 4.434 0.019 RESID 86 (D): CA 57.297 57.297 57.967 -0.670 RESID 86 (D): CB 42.267 42.267 40.932 1.335 RESID 86 (D): H 8.146 8.146 8.453 -0.307 RESID 87 (W): N 121.401 121.401 122.020 -0.619 RESID 87 (W): HA 3.957 3.957 4.129 -0.172 RESID 87 (W): CA 61.787 61.787 61.794 -0.007 RESID 87 (W): CB 27.946 27.946 29.565 -1.619 RESID 87 (W): H 8.121 8.121 8.628 -0.507 RESID 88 (E): N 117.779 117.779 118.631 -0.852 RESID 88 (E): HA 2.946 2.946 3.005 -0.059 RESID 88 (E): CA 59.670 59.670 59.545 0.125 RESID 88 (E): CB 29.540 29.540 29.056 0.484 RESID 88 (E): H 8.613 8.613 8.514 0.099 RESID 89 (E): N 116.209 116.209 119.638 -3.429 RESID 89 (E): HA 4.001 4.001 3.882 0.119 RESID 89 (E): CA 58.490 58.490 59.485 -0.995 RESID 89 (E): CB 29.888 29.888 29.510 0.378 RESID 89 (E): H 7.456 7.456 7.985 -0.529 RESID 90 (R): N 119.957 119.957 117.874 2.083 RESID 90 (R): HA 3.953 3.953 3.935 0.018 RESID 90 (R): CA 58.577 58.577 59.086 -0.509 RESID 90 (R): CB 31.731 31.731 30.203 1.528 RESID 90 (R): H 8.134 8.134 7.999 0.135 RESID 91 (K): N 118.871 118.871 120.425 -1.554 RESID 91 (K): HA 3.672 3.672 4.187 -0.515 RESID 91 (K): CA 57.710 57.710 57.841 -0.131 RESID 91 (K): CB 30.505 30.505 31.613 -1.107 RESID 91 (K): H 8.325 8.325 8.071 0.254 RESID 92 (R): N 117.453 117.453 118.787 -1.334 RESID 92 (R): HA 3.875 3.875 3.939 -0.064 RESID 92 (R): CA 58.881 58.881 58.567 0.314 RESID 92 (R): CB 29.785 29.785 30.006 -0.221 RESID 92 (R): H 7.069 7.069 7.966 -0.897 RESID 93 (S): N 110.842 110.842 114.388 -3.546 RESID 93 (S): HA 4.513 4.513 4.274 0.239 RESID 93 (S): CA 58.762 58.762 60.726 -1.964 RESID 93 (S): CB 64.164 64.164 64.006 0.158 RESID 93 (S): H 7.427 7.427 7.675 -0.248 RESID 94 (E): N 121.732 121.732 119.421 2.311 RESID 94 (E): HA 3.677 3.677 4.151 -0.474 RESID 94 (E): CA 52.886 52.886 52.717 0.169 RESID 94 (E): CB 30.054 30.054 30.194 -0.140 RESID 94 (E): H 7.629 7.629 7.828 -0.199 RESID 95 (P): HA 4.308 4.308 4.445 -0.137 RESID 95 (P): CA 64.631 64.631 64.159 0.472 RESID 95 (P): CB 31.484 31.484 31.967 -0.483 RESID 96 (W): N 115.321 115.321 116.840 -1.519 RESID 96 (W): HA 4.655 4.655 4.809 -0.154 RESID 96 (W): CA 56.766 56.766 54.419 2.347 RESID 96 (W): CB 28.016 28.016 28.201 -0.185 RESID 96 (W): H 6.840 6.840 6.728 0.112 RESID 97 (L): N 125.159 125.159 123.505 1.654 RESID 97 (L): HA 4.177 4.177 4.535 -0.358 RESID 97 (L): CA 56.099 56.099 54.465 1.634 RESID 97 (L): CB 43.228 43.228 42.746 0.482 RESID 97 (L): H 7.287 7.287 7.098 0.189 RESID 98 (R): N 128.515 128.515 126.682 1.833 RESID 98 (R): HA 4.588 4.588 4.626 -0.038 RESID 98 (R): CA 55.090 55.090 56.125 -1.035 RESID 98 (R): CB 31.336 31.336 31.261 0.075 RESID 98 (R): H 8.898 8.898 8.649 0.249 RESID 99 (L): N 127.834 127.834 123.172 4.662 RESID 99 (L): HA 3.596 3.596 4.443 -0.847 RESID 99 (L): CA 54.578 54.578 54.123 0.455 RESID 99 (L): CB 40.174 40.174 43.515 -3.341 RESID 99 (L): H 8.362 8.362 8.572 -0.210 RESID 100 (D): N 127.038 127.038 127.786 -0.748 RESID 100 (D): HA 4.712 4.712 5.086 -0.374 RESID 100 (D): CA 53.014 53.014 53.735 -0.721 RESID 100 (D): CB 41.398 41.398 41.512 -0.114 RESID 100 (D): H 7.998 7.998 8.599 -0.601 RESID 101 (M): N 122.551 122.551 117.560 4.991 RESID 101 (M): HA 4.533 4.533 4.701 -0.168 RESID 101 (M): CA 53.583 53.583 54.463 -0.880 RESID 101 (M): CB 33.400 33.400 33.844 -0.444 RESID 101 (M): H 8.761 8.761 8.020 0.741 RESID 102 (S): N 116.261 116.261 115.951 0.310 RESID 102 (S): HA 4.191 4.191 3.769 0.422 RESID 102 (S): CA 58.655 58.655 57.462 1.193 RESID 102 (S): CB 64.764 64.764 64.890 -0.126 RESID 102 (S): H 8.212 8.212 7.935 0.277 RESID 103 (D): N 121.700 121.700 121.637 0.063 RESID 103 (D): HA 3.813 3.813 3.953 -0.140 RESID 103 (D): CA 57.468 57.468 57.383 0.085 RESID 103 (D): CB 38.784 38.784 40.317 -1.533 RESID 103 (D): H 8.791 8.791 8.915 -0.124 RESID 104 (K): N 116.308 116.308 121.245 -4.937 RESID 104 (K): HA 3.781 3.781 4.259 -0.478 RESID 104 (K): CA 59.839 59.839 59.447 0.392 RESID 104 (K): CB 32.172 32.172 32.436 -0.264 RESID 104 (K): H 7.886 7.886 7.858 0.028 RESID 105 (A): N 122.364 122.364 122.463 -0.099 RESID 105 (A): HA 3.960 3.960 4.079 -0.119 RESID 105 (A): CA 55.038 55.038 55.064 -0.026 RESID 105 (A): CB 17.941 17.941 18.348 -0.407 RESID 105 (A): H 7.343 7.343 8.156 -0.813 RESID 106 (I): N 119.713 119.713 119.227 0.486 RESID 106 (I): HA 3.478 3.478 3.620 -0.142 RESID 106 (I): CA 66.198 66.198 65.748 0.450 RESID 106 (I): CB 37.523 37.523 37.753 -0.230 RESID 106 (I): H 8.124 8.124 8.222 -0.098 RESID 107 (F): N 117.557 117.557 118.410 -0.853 RESID 107 (F): HA 4.446 4.446 4.559 -0.113 RESID 107 (F): CA 56.927 56.927 59.644 -2.717 RESID 107 (F): CB 37.264 37.264 38.010 -0.746 RESID 107 (F): H 8.448 8.448 8.170 0.278 RESID 108 (R): N 117.407 117.407 118.839 -1.432 RESID 108 (R): HA 4.083 4.083 4.223 -0.140 RESID 108 (R): CA 58.629 58.629 58.200 0.429 RESID 108 (R): CB 30.460 30.460 29.892 0.568 RESID 108 (R): H 7.568 7.568 8.319 -0.751 RESID 109 (R): N 117.561 117.561 116.289 1.272 RESID 109 (R): HA 3.998 3.998 4.198 -0.200 RESID 109 (R): CA 57.555 57.555 57.692 -0.137 RESID 109 (R): CB 31.587 31.587 31.517 0.070 RESID 109 (R): H 7.281 7.281 7.975 -0.694 RESID 110 (Y): N 116.115 116.115 118.276 -2.161 RESID 110 (Y): HA 5.328 5.328 5.067 0.261 RESID 110 (Y): CA 54.502 54.502 55.368 -0.866 RESID 110 (Y): CB 38.489 38.489 39.309 -0.820 RESID 110 (Y): H 8.877 8.877 8.257 0.620 RESID 111 (P): HA 4.479 4.479 4.655 -0.176 RESID 111 (P): CA 64.793 64.793 64.360 0.433 RESID 111 (P): CB 31.671 31.671 32.133 -0.462 RESID 112 (H): N 116.277 116.277 117.121 -0.844 RESID 112 (H): HA 4.432 4.432 4.495 -0.063 RESID 112 (H): CA 58.474 58.474 57.647 0.827 RESID 112 (H): CB 28.821 28.821 28.121 0.700 RESID 112 (H): H 8.300 8.300 8.489 -0.189 RESID 113 (L): N 120.770 120.770 119.662 1.108 RESID 113 (L): HA 4.101 4.101 4.123 -0.022 RESID 113 (L): CA 54.203 54.203 55.455 -1.252 RESID 113 (L): CB 41.877 41.877 40.391 1.486 RESID 113 (L): H 7.518 7.518 7.150 0.368 N HA C CA CB H RESID 60 (L): 0.089 -0.067 ----- 0.007 -0.758 -0.125 RESID 61 (A): -0.211 0.032 ----- 0.172 -0.018 0.274 RESID 62 (A): 1.990 -0.369 ----- 0.846 -0.897 -0.456 RESID 63 (L): -1.865 -0.110 ----- -0.913 -1.118 -0.252 RESID 64 (H): 3.490 -0.358 ----- 1.150 -0.390 -0.051 RESID 65 (A): ----- 0.013 ----- 0.363 0.138 ----- RESID 66 (D): 0.155 0.016 ----- -0.555 -0.183 -0.038 RESID 67 (G): -3.039 ----- ----- 0.399 ----- -0.048 RESID 68 (P): ----- -0.135 ----- -0.793 -0.105 ----- RESID 69 (H): 1.451 -0.048 ----- 0.372 0.192 0.374 RESID 70 (A): -1.280 -0.531 ----- 0.074 -0.106 -0.614 RESID 71 (G): -3.129 ----- ----- 0.328 ----- 0.185 RESID 72 (L): -2.794 0.147 ----- -0.039 -0.137 0.034 RESID 73 (P): ----- 0.185 ----- -1.259 -0.768 ----- RESID 74 (V): 0.801 -0.382 ----- 1.452 -0.785 -0.431 RESID 75 (T): -0.815 0.432 ----- 0.592 2.284 0.815 RESID 76 (R): ----- 0.274 ----- ----- ----- ----- RESID 77 (S): 0.068 0.092 ----- -1.148 -0.430 -0.109 RESID 78 (D): -1.714 0.076 ----- 0.825 2.900 -0.620 RESID 79 (A): -2.092 -0.059 ----- -0.142 1.589 -0.418 RESID 80 (R): -2.431 -0.112 ----- 1.947 0.161 0.023 RESID 81 (V): -0.937 -0.219 ----- 0.318 0.048 -0.704 RESID 82 (L): -3.247 0.240 ----- -0.380 -0.410 -0.678 RESID 83 (I): 1.759 0.093 ----- -0.001 0.616 0.499 RESID 84 (F): 3.128 0.053 ----- 0.373 -0.037 0.078 RESID 85 (N): 0.289 0.204 ----- -0.941 -0.341 0.437 RESID 86 (D): -1.333 0.019 ----- -0.670 1.335 -0.307 RESID 87 (W): -0.619 -0.172 ----- -0.007 -1.619 -0.507 RESID 88 (E): -0.852 -0.059 ----- 0.125 0.484 0.099 RESID 89 (E): -3.429 0.119 ----- -0.995 0.378 -0.529 RESID 90 (R): 2.083 0.018 ----- -0.509 1.528 0.135 RESID 91 (K): -1.554 -0.515 ----- -0.131 -1.107 0.254 RESID 92 (R): -1.334 -0.064 ----- 0.314 -0.221 -0.897 RESID 93 (S): -3.546 0.239 ----- -1.964 0.158 -0.248 RESID 94 (E): 2.311 -0.474 ----- 0.169 -0.140 -0.199 RESID 95 (P): ----- -0.137 ----- 0.472 -0.483 ----- RESID 96 (W): -1.519 -0.154 ----- 2.347 -0.185 0.112 RESID 97 (L): 1.654 -0.358 ----- 1.634 0.482 0.189 RESID 98 (R): 1.833 -0.038 ----- -1.035 0.075 0.249 RESID 99 (L): 4.662 -0.847 ----- 0.455 -3.341 -0.210 RESID 100 (D): -0.748 -0.374 ----- -0.721 -0.114 -0.601 RESID 101 (M): 4.991 -0.168 ----- -0.880 -0.444 0.741 RESID 102 (S): 0.310 0.422 ----- 1.193 -0.126 0.277 RESID 103 (D): 0.063 -0.140 ----- 0.085 -1.533 -0.124 RESID 104 (K): -4.937 -0.478 ----- 0.392 -0.264 0.028 RESID 105 (A): -0.099 -0.119 ----- -0.026 -0.407 -0.813 RESID 106 (I): 0.486 -0.142 ----- 0.450 -0.230 -0.098 RESID 107 (F): -0.853 -0.113 ----- -2.717 -0.746 0.278 RESID 108 (R): -1.432 -0.140 ----- 0.429 0.568 -0.751 RESID 109 (R): 1.272 -0.200 ----- -0.137 0.070 -0.694 RESID 110 (Y): -2.161 0.261 ----- -0.866 -0.820 0.620 RESID 111 (P): ----- -0.176 ----- 0.433 -0.462 ----- RESID 112 (H): -0.844 -0.063 ----- 0.827 0.700 -0.189 RESID 113 (L): 1.108 -0.022 ----- -1.252 1.486 0.368 DATA CS_STAT_INFO N RMS: 2.132 ppm Count: 49 Average Difference: 0.281 +/- 2.135 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 57 Average Difference: 0.052 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.913 ppm Count: 54 Average Difference: -0.017 +/- 0.921 ppm DATA CS_STAT_INFO CB RMS: 0.984 ppm Count: 52 Average Difference: 0.094 +/- 0.989 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 49 Average Difference: 0.096 +/- 0.419 ppm