For BMRB entry 25376: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 50 (E): N 120.583 120.583 120.671 -0.088 RESID 50 (E): HA 4.168 4.168 4.504 -0.336 RESID 50 (E): CA 56.824 56.824 56.087 0.737 RESID 50 (E): CB 29.718 29.718 30.477 -0.759 RESID 50 (E): H 8.300 8.300 8.317 -0.017 RESID 51 (E): N 121.142 121.142 120.966 0.176 RESID 51 (E): HA 4.124 4.124 4.198 -0.074 RESID 51 (E): CA 56.362 56.362 57.609 -1.248 RESID 51 (E): CB 29.727 29.727 29.956 -0.229 RESID 51 (E): H 8.140 8.140 8.782 -0.642 RESID 52 (F): N 120.500 120.500 116.484 4.016 RESID 52 (F): HA 4.515 4.515 4.880 -0.365 RESID 52 (F): CA 57.409 57.409 55.982 1.427 RESID 52 (F): CB 39.326 39.326 40.648 -1.322 RESID 52 (F): H 8.106 8.106 7.590 0.516 RESID 53 (Q): N 121.616 121.616 122.976 -1.360 RESID 53 (Q): HA 4.212 4.212 4.381 -0.169 RESID 53 (Q): CA 55.345 55.345 54.879 0.466 RESID 53 (Q): CB 29.357 29.357 27.549 1.808 RESID 53 (Q): H 8.047 8.047 8.711 -0.664 RESID 54 (F): N 120.217 120.217 120.086 0.131 RESID 54 (F): HA 4.648 4.648 4.843 -0.195 RESID 54 (F): CA 56.824 56.824 56.817 0.007 RESID 54 (F): CB 39.522 39.522 42.489 -2.967 RESID 54 (F): H 7.956 7.956 7.527 0.429 RESID 55 (L): N 123.391 123.391 121.893 1.498 RESID 55 (L): HA 4.386 4.386 4.533 -0.147 RESID 55 (L): CA 54.421 54.421 54.144 0.277 RESID 55 (L): CB 43.024 43.024 42.529 0.495 RESID 55 (L): H 8.567 8.567 8.219 0.348 RESID 56 (R): N 120.442 120.442 119.400 1.042 RESID 56 (R): HA 4.569 4.569 4.676 -0.107 RESID 56 (R): CA 54.553 54.553 55.111 -0.557 RESID 56 (R): CB 31.817 31.817 31.494 0.323 RESID 56 (R): H 8.101 8.101 8.233 -0.132 RESID 57 (C): N 123.891 123.891 127.150 -3.259 RESID 57 (C): HA 3.953 3.953 4.224 -0.271 RESID 57 (C): CA 59.135 59.135 60.040 -0.905 RESID 57 (C): CB 31.290 31.290 28.556 2.733 RESID 57 (C): H 8.828 8.828 8.505 0.323 RESID 58 (Q): N 128.172 128.172 127.062 1.110 RESID 58 (Q): HA 4.121 4.121 4.036 0.085 RESID 58 (Q): CA 58.528 58.528 57.396 1.132 RESID 58 (Q): CB 29.950 29.950 28.265 1.685 RESID 58 (Q): H 9.222 9.222 8.375 0.847 RESID 59 (Q): N 121.709 121.709 115.781 5.928 RESID 59 (Q): HA 4.589 4.589 4.326 0.263 RESID 59 (Q): CA 57.609 57.609 57.693 -0.084 RESID 59 (Q): CB 29.717 29.717 29.038 0.679 RESID 59 (Q): H 9.200 9.200 7.494 1.706 RESID 60 (C): N 119.482 119.482 117.553 1.929 RESID 60 (C): HA 4.794 4.794 4.688 0.106 RESID 60 (C): CA 59.458 59.458 59.486 -0.028 RESID 60 (C): CB 32.179 32.179 27.752 4.427 RESID 60 (C): H 8.566 8.566 7.677 0.889 RESID 61 (Q): N 115.153 115.153 114.828 0.325 RESID 61 (Q): HA 4.153 4.153 3.941 0.212 RESID 61 (Q): CA 57.979 57.979 56.566 1.413 RESID 61 (Q): CB 25.342 25.342 25.557 -0.215 RESID 61 (Q): H 7.672 7.672 8.476 -0.804 RESID 62 (A): N 124.669 124.669 120.147 4.522 RESID 62 (A): HA 4.437 4.437 4.567 -0.130 RESID 62 (A): CA 52.064 52.064 50.987 1.077 RESID 62 (A): CB 20.822 20.822 21.467 -0.645 RESID 62 (A): H 8.728 8.728 7.575 1.153 RESID 63 (E): N 119.649 119.649 118.979 0.670 RESID 63 (E): HA 4.037 4.037 4.308 -0.271 RESID 63 (E): CA 57.332 57.332 57.152 0.180 RESID 63 (E): CB 29.262 29.262 30.217 -0.955 RESID 63 (E): H 8.523 8.523 8.518 0.005 RESID 64 (A): N 128.762 128.762 128.388 0.374 RESID 64 (A): HA 4.386 4.386 4.582 -0.196 RESID 64 (A): CA 50.354 50.354 50.971 -0.617 RESID 64 (A): CB 18.335 18.335 19.540 -1.205 RESID 64 (A): H 8.581 8.581 8.522 0.059 RESID 65 (K): N 122.223 122.223 124.158 -1.935 RESID 65 (K): HA 4.081 4.081 4.363 -0.282 RESID 65 (K): CA 57.055 57.055 58.938 -1.883 RESID 65 (K): CB 32.306 32.306 32.902 -0.596 RESID 65 (K): H 8.175 8.175 8.708 -0.533 RESID 66 (C): N 117.296 117.296 117.060 0.236 RESID 66 (C): HA 4.692 4.692 4.736 -0.044 RESID 66 (C): CA 53.727 53.727 56.158 -2.431 RESID 66 (C): H 8.790 8.790 8.202 0.588 RESID 67 (P): HA 4.397 4.397 4.659 -0.262 RESID 67 (P): CA 62.829 62.829 62.727 0.102 RESID 67 (P): CB 31.785 31.785 32.296 -0.511 RESID 68 (K): N 121.724 121.724 118.851 2.873 RESID 68 (K): HA 4.285 4.285 4.651 -0.366 RESID 68 (K): CA 54.929 54.929 54.445 0.484 RESID 68 (K): CB 33.327 33.327 36.325 -2.998 RESID 68 (K): H 8.662 8.662 8.212 0.450 RESID 69 (L): N 125.851 125.851 123.188 2.663 RESID 69 (L): HA 4.474 4.474 5.033 -0.559 RESID 69 (L): CA 54.454 54.454 53.914 0.539 RESID 69 (L): CB 41.720 41.720 41.147 0.573 RESID 69 (L): H 8.320 8.320 8.552 -0.232 RESID 70 (L): N 128.488 128.488 125.751 2.737 RESID 70 (L): HA 4.648 4.648 4.182 0.466 RESID 70 (L): CA 53.127 53.127 54.943 -1.816 RESID 70 (L): CB 42.832 42.832 41.667 1.165 RESID 70 (L): H 8.677 8.677 7.979 0.698 RESID 71 (P): HA 4.276 4.276 4.344 -0.068 RESID 71 (P): CA 64.790 64.790 64.730 0.060 RESID 71 (P): CB 31.460 31.460 31.590 -0.130 RESID 72 (C): N 112.135 112.135 116.793 -4.658 RESID 72 (C): HA 4.274 4.274 4.605 -0.331 RESID 72 (C): CA 57.194 57.194 57.547 -0.353 RESID 72 (C): CB 31.085 31.085 25.712 5.372 RESID 72 (C): H 7.204 7.204 7.789 -0.585 RESID 73 (L): N 114.341 114.341 118.698 -4.357 RESID 73 (L): HA 3.868 3.868 4.031 -0.163 RESID 73 (L): CA 56.500 56.500 55.257 1.243 RESID 73 (L): CB 37.671 37.671 39.021 -1.350 RESID 73 (L): H 8.043 8.043 7.474 0.569 RESID 74 (H): N 120.386 120.386 116.727 3.659 RESID 74 (H): HA 4.990 4.990 5.047 -0.057 RESID 74 (H): CA 58.672 58.672 54.247 4.425 RESID 74 (H): CB 31.354 31.354 32.933 -1.579 RESID 74 (H): H 7.831 7.831 7.547 0.284 RESID 75 (T): N 118.963 118.963 117.368 1.595 RESID 75 (T): HA 4.730 4.730 4.716 0.014 RESID 75 (T): CA 62.185 62.185 62.078 0.107 RESID 75 (T): CB 69.640 69.640 69.753 -0.113 RESID 75 (T): H 8.889 8.889 8.291 0.598 RESID 76 (L): N 128.330 128.330 127.160 1.170 RESID 76 (L): HA 5.933 5.933 4.945 0.988 RESID 76 (L): CA 51.509 51.509 52.962 -1.453 RESID 76 (L): CB 46.194 46.194 47.226 -1.032 RESID 76 (L): H 8.767 8.767 8.135 0.632 RESID 77 (C): N 119.360 119.360 116.880 2.480 RESID 77 (C): HA 4.732 4.732 4.928 -0.196 RESID 77 (C): CA 56.870 56.870 56.329 0.541 RESID 77 (C): CB 31.698 31.698 29.256 2.442 RESID 77 (C): H 9.510 9.510 8.358 1.152 RESID 78 (S): N 114.841 114.841 117.382 -2.541 RESID 78 (S): HA 4.037 4.037 4.142 -0.105 RESID 78 (S): CA 61.756 61.756 62.230 -0.474 RESID 78 (S): CB 62.254 62.254 62.956 -0.702 RESID 78 (S): H 8.593 8.593 8.618 -0.025 RESID 79 (G): N 111.904 111.904 108.390 3.514 RESID 79 (G): CA 46.777 46.777 46.954 -0.177 RESID 79 (G): H 8.391 8.391 8.779 -0.388 RESID 80 (C): N 126.807 126.807 119.707 7.100 RESID 80 (C): HA 3.954 3.954 4.222 -0.268 RESID 80 (C): CA 65.189 65.189 62.240 2.949 RESID 80 (C): CB 28.846 28.846 26.059 2.787 RESID 80 (C): H 9.039 9.039 7.692 1.347 RESID 81 (L): N 120.440 120.440 121.338 -0.898 RESID 81 (L): HA 4.132 4.132 4.096 0.036 RESID 81 (L): CA 57.443 57.443 58.036 -0.593 RESID 81 (L): CB 41.782 41.782 41.678 0.104 RESID 81 (L): H 8.109 8.109 7.928 0.181 RESID 82 (E): N 120.149 120.149 119.369 0.780 RESID 82 (E): HA 4.037 4.037 4.145 -0.108 RESID 82 (E): CA 59.319 59.319 59.200 0.119 RESID 82 (E): CB 28.927 28.927 29.928 -1.001 RESID 82 (E): H 8.432 8.432 7.901 0.531 RESID 83 (A): N 120.334 120.334 123.006 -2.672 RESID 83 (A): HA 4.299 4.299 4.276 0.023 RESID 83 (A): CA 53.543 53.543 54.352 -0.809 RESID 83 (A): CB 18.334 18.334 19.039 -0.705 RESID 83 (A): H 7.715 7.715 8.163 -0.448 RESID 84 (S): N 112.368 112.368 114.177 -1.809 RESID 84 (S): HA 4.494 4.494 4.470 0.024 RESID 84 (S): CA 58.210 58.210 57.745 0.465 RESID 84 (S): CB 63.837 63.837 63.271 0.566 RESID 84 (S): H 7.570 7.570 7.793 -0.223 RESID 85 (G): N 110.612 110.612 109.368 1.244 RESID 85 (G): CA 46.841 46.841 46.079 0.762 RESID 85 (G): H 7.955 7.955 7.370 0.585 RESID 86 (M): N 113.856 113.856 112.793 1.063 RESID 86 (M): HA 3.804 3.804 3.948 -0.144 RESID 86 (M): CA 55.160 55.160 56.157 -0.998 RESID 86 (M): CB 28.494 28.494 29.789 -1.295 RESID 86 (M): H 8.489 8.489 7.979 0.510 RESID 87 (Q): N 116.394 116.394 117.548 -1.154 RESID 87 (Q): HA 4.449 4.449 4.187 0.262 RESID 87 (Q): CA 53.404 53.404 57.549 -4.145 RESID 87 (Q): CB 30.964 30.964 29.710 1.254 RESID 87 (Q): H 7.188 7.188 7.697 -0.509 RESID 88 (C): N 124.484 124.484 119.043 5.441 RESID 88 (C): HA 4.300 4.300 4.851 -0.551 RESID 88 (C): CA 57.101 57.101 57.213 -0.112 RESID 88 (C): CB 31.117 31.117 26.508 4.609 RESID 88 (C): H 8.616 8.616 8.654 -0.038 RESID 89 (P): HA 4.509 4.509 4.405 0.104 RESID 89 (P): CA 63.715 63.715 65.091 -1.376 RESID 89 (P): CB 31.717 31.717 32.194 -0.477 RESID 90 (I): N 123.484 123.484 115.753 7.731 RESID 90 (I): HA 3.783 3.783 3.753 0.030 RESID 90 (I): CA 62.878 62.878 60.788 2.090 RESID 90 (I): CB 37.483 37.483 35.395 2.088 RESID 90 (I): H 8.908 8.908 8.031 0.877 RESID 91 (C): N 120.890 120.890 117.304 3.586 RESID 91 (C): HA 4.517 4.517 4.300 0.217 RESID 91 (C): CA 60.891 60.891 60.076 0.815 RESID 91 (C): CB 31.244 31.244 25.761 5.483 RESID 91 (C): H 8.587 8.587 7.569 1.018 RESID 92 (Q): N 116.563 116.563 119.276 -2.713 RESID 92 (Q): HA 4.132 4.132 4.050 0.082 RESID 92 (Q): CA 56.824 56.824 57.825 -1.001 RESID 92 (Q): CB 27.216 27.216 29.068 -1.852 RESID 92 (Q): H 7.787 7.787 7.794 -0.007 RESID 93 (A): N 125.273 125.273 120.258 5.015 RESID 93 (A): HA 4.561 4.561 4.764 -0.203 RESID 93 (A): CA 50.862 50.862 49.513 1.349 RESID 93 (A): CB 18.415 18.415 20.634 -2.219 RESID 93 (A): H 8.031 8.031 7.416 0.615 RESID 94 (P): HA 4.538 4.538 4.594 -0.056 RESID 94 (P): CA 62.513 62.513 62.568 -0.055 RESID 94 (P): CB 31.684 31.684 29.954 1.730 RESID 95 (W): N 121.986 121.986 125.206 -3.220 RESID 95 (W): HA 5.042 5.042 4.767 0.275 RESID 95 (W): CA 54.005 54.005 53.985 0.020 RESID 95 (W): CB 28.846 28.846 28.125 0.721 RESID 95 (W): H 8.012 8.012 8.332 -0.320 RESID 96 (P): HA 4.490 4.490 4.184 0.306 RESID 96 (P): CA 62.900 62.900 62.523 0.377 RESID 96 (P): CB 31.550 31.550 31.693 -0.143 RESID 97 (L): N 122.075 122.075 123.661 -1.586 RESID 97 (L): HA 4.299 4.299 3.423 0.876 RESID 97 (L): CA 55.206 55.206 54.625 0.581 RESID 97 (L): CB 42.046 42.046 42.209 -0.163 RESID 97 (L): H 8.224 8.224 7.891 0.333 RESID 98 (G): N 110.020 110.020 106.400 3.620 RESID 98 (G): CA 45.085 45.085 44.794 0.291 RESID 98 (G): H 8.444 8.444 8.785 -0.341 RESID 99 (A): N 123.511 123.511 125.252 -1.741 RESID 99 (A): HA 4.299 4.299 4.657 -0.358 RESID 99 (A): CA 52.249 52.249 51.512 0.737 RESID 99 (A): CB 18.936 18.936 19.698 -0.762 RESID 99 (A): H 8.176 8.176 7.888 0.288 RESID 100 (D): N 119.098 119.098 119.991 -0.893 RESID 100 (D): HA 4.561 4.561 4.916 -0.355 RESID 100 (D): CA 53.912 53.912 54.098 -0.186 RESID 100 (D): CB 40.580 40.580 41.841 -1.261 RESID 100 (D): H 8.383 8.383 8.463 -0.080 RESID 101 (T): N 116.696 116.696 114.427 2.269 RESID 101 (T): HA 4.517 4.517 4.710 -0.193 RESID 101 (T): CA 59.551 59.551 59.239 0.312 RESID 101 (T): CB 69.589 69.589 70.662 -1.073 RESID 101 (T): H 8.017 8.017 8.039 -0.022 RESID 102 (P): HA 4.336 4.336 4.418 -0.082 RESID 102 (P): CA 62.884 62.884 62.520 0.364 RESID 102 (P): CB 31.767 31.767 32.527 -0.760 RESID 103 (A): N 125.184 125.184 121.592 3.592 RESID 103 (A): HA 4.285 4.285 4.328 -0.043 RESID 103 (A): CA 52.017 52.017 51.206 0.811 RESID 103 (A): CB 18.974 18.974 19.225 -0.251 RESID 103 (A): H 8.333 8.333 8.093 0.240 N HA C CA CB H RESID 51 (E): 0.176 -0.074 ----- -1.248 -0.229 -0.642 RESID 52 (F): 4.016 -0.365 ----- 1.427 -1.322 0.516 RESID 53 (Q): -1.360 -0.169 ----- 0.466 1.808 -0.664 RESID 54 (F): 0.131 -0.195 ----- 0.007 -2.967 0.429 RESID 55 (L): 1.498 -0.147 ----- 0.277 0.495 0.348 RESID 56 (R): 1.042 -0.107 ----- -0.557 0.323 -0.132 RESID 57 (C): -3.259 -0.271 ----- -0.905 2.733 0.323 RESID 58 (Q): 1.110 0.085 ----- 1.132 1.685 0.847 RESID 59 (Q): 5.928 0.263 ----- -0.084 0.679 1.706 RESID 60 (C): 1.929 0.106 ----- -0.028 4.427 0.889 RESID 61 (Q): 0.325 0.212 ----- 1.413 -0.215 -0.804 RESID 62 (A): 4.522 -0.130 ----- 1.077 -0.645 1.153 RESID 63 (E): 0.670 -0.271 ----- 0.180 -0.955 0.005 RESID 64 (A): 0.374 -0.196 ----- -0.617 -1.205 0.059 RESID 65 (K): -1.935 -0.282 ----- -1.883 -0.596 -0.533 RESID 66 (C): 0.236 -0.044 ----- -2.431 ----- 0.588 RESID 67 (P): ----- -0.262 ----- 0.102 -0.511 ----- RESID 68 (K): 2.873 -0.366 ----- 0.484 -2.998 0.450 RESID 69 (L): 2.663 -0.559 ----- 0.539 0.573 -0.232 RESID 70 (L): 2.737 0.466 ----- -1.816 1.165 0.698 RESID 71 (P): ----- -0.068 ----- 0.060 -0.130 ----- RESID 72 (C): -4.658 -0.331 ----- -0.353 5.372 -0.585 RESID 73 (L): -4.357 -0.163 ----- 1.243 -1.350 0.569 RESID 74 (H): 3.659 -0.057 ----- 4.425 -1.579 0.284 RESID 75 (T): 1.595 0.014 ----- 0.107 -0.113 0.598 RESID 76 (L): 1.170 0.988 ----- -1.453 -1.032 0.632 RESID 77 (C): 2.480 -0.196 ----- 0.541 2.442 1.152 RESID 78 (S): -2.541 -0.105 ----- -0.474 -0.702 -0.025 RESID 79 (G): 3.514 ----- ----- -0.177 ----- -0.388 RESID 80 (C): 7.100 -0.268 ----- 2.949 2.787 1.347 RESID 81 (L): -0.898 0.036 ----- -0.593 0.104 0.181 RESID 82 (E): 0.780 -0.108 ----- 0.119 -1.001 0.531 RESID 83 (A): -2.672 0.023 ----- -0.809 -0.705 -0.448 RESID 84 (S): -1.809 0.024 ----- 0.465 0.566 -0.223 RESID 85 (G): 1.244 ----- ----- 0.762 ----- 0.585 RESID 86 (M): 1.063 -0.144 ----- -0.998 -1.295 0.510 RESID 87 (Q): -1.154 0.262 ----- -4.145 1.254 -0.509 RESID 88 (C): 5.441 -0.551 ----- -0.112 4.609 -0.038 RESID 89 (P): ----- 0.104 ----- -1.376 -0.477 ----- RESID 90 (I): 7.731 0.030 ----- 2.090 2.088 0.877 RESID 91 (C): 3.586 0.217 ----- 0.815 5.483 1.018 RESID 92 (Q): -2.713 0.082 ----- -1.001 -1.852 -0.007 RESID 93 (A): 5.015 -0.203 ----- 1.349 -2.219 0.615 RESID 94 (P): ----- -0.056 ----- -0.055 1.730 ----- RESID 95 (W): -3.220 0.275 ----- 0.020 0.721 -0.320 RESID 96 (P): ----- 0.306 ----- 0.377 -0.143 ----- RESID 97 (L): -1.586 0.876 ----- 0.581 -0.163 0.333 RESID 98 (G): 3.620 ----- ----- 0.291 ----- -0.341 RESID 99 (A): -1.741 -0.358 ----- 0.737 -0.762 0.288 RESID 100 (D): -0.893 -0.355 ----- -0.186 -1.261 -0.080 RESID 101 (T): 2.269 -0.193 ----- 0.312 -1.073 -0.022 RESID 102 (P): ----- -0.082 ----- 0.364 -0.760 ----- RESID 103 (A): 3.592 -0.043 ----- 0.811 -0.251 0.240 DATA CS_STAT_INFO N RMS: 3.067 ppm Count: 48 Average Difference: -1.025 +/- 2.922 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 57 Average Difference: 0.021 +/- 0.295 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: 1.277 ppm Count: 54 Average Difference: -0.092 +/- 1.286 ppm DATA CS_STAT_INFO CB RMS: 1.922 ppm Count: 50 Average Difference: -0.236 +/- 1.926 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 48 Average Difference: -0.245 +/- 0.571 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 50 (E): N 120.583 120.583 121.154 -0.571 RESID 50 (E): HA 4.168 4.168 4.645 -0.477 RESID 50 (E): CA 56.824 56.824 56.082 0.742 RESID 50 (E): CB 29.718 29.718 30.789 -1.071 RESID 50 (E): H 8.300 8.300 8.570 -0.270 RESID 51 (E): N 121.142 121.142 120.332 0.810 RESID 51 (E): HA 4.124 4.124 4.358 -0.234 RESID 51 (E): CA 56.362 56.362 55.992 0.370 RESID 51 (E): CB 29.727 29.727 31.847 -2.120 RESID 51 (E): H 8.140 8.140 8.544 -0.404 RESID 52 (F): N 120.500 120.500 120.570 -0.070 RESID 52 (F): HA 4.515 4.515 4.779 -0.264 RESID 52 (F): CA 57.409 57.409 57.250 0.159 RESID 52 (F): CB 39.326 39.326 39.915 -0.589 RESID 52 (F): H 8.106 8.106 7.853 0.253 RESID 53 (Q): N 121.616 121.616 121.652 -0.036 RESID 53 (Q): HA 4.212 4.212 4.476 -0.264 RESID 53 (Q): CA 55.345 55.345 55.334 0.011 RESID 53 (Q): CB 29.357 29.357 27.047 2.310 RESID 53 (Q): H 8.047 8.047 8.845 -0.798 RESID 54 (F): N 120.217 120.217 119.821 0.396 RESID 54 (F): HA 4.648 4.648 4.826 -0.178 RESID 54 (F): CA 56.824 56.824 57.866 -1.042 RESID 54 (F): CB 39.522 39.522 42.119 -2.597 RESID 54 (F): H 7.956 7.956 7.951 0.005 RESID 55 (L): N 123.391 123.391 120.746 2.645 RESID 55 (L): HA 4.386 4.386 4.849 -0.463 RESID 55 (L): CA 54.421 54.421 53.727 0.694 RESID 55 (L): CB 43.024 43.024 43.319 -0.295 RESID 55 (L): H 8.567 8.567 8.984 -0.417 RESID 56 (R): N 120.442 120.442 119.669 0.773 RESID 56 (R): HA 4.569 4.569 4.671 -0.102 RESID 56 (R): CA 54.553 54.553 55.068 -0.515 RESID 56 (R): CB 31.817 31.817 31.518 0.299 RESID 56 (R): H 8.101 8.101 8.257 -0.156 RESID 57 (C): N 123.891 123.891 127.432 -3.541 RESID 57 (C): HA 3.953 3.953 4.329 -0.376 RESID 57 (C): CA 59.135 59.135 59.777 -0.642 RESID 57 (C): CB 31.290 31.290 28.248 3.042 RESID 57 (C): H 8.828 8.828 8.519 0.309 RESID 58 (Q): N 128.172 128.172 127.105 1.067 RESID 58 (Q): HA 4.121 4.121 4.055 0.066 RESID 58 (Q): CA 58.528 58.528 57.424 1.104 RESID 58 (Q): CB 29.950 29.950 27.739 2.211 RESID 58 (Q): H 9.222 9.222 8.380 0.842 RESID 59 (Q): N 121.709 121.709 115.071 6.638 RESID 59 (Q): HA 4.589 4.589 4.322 0.267 RESID 59 (Q): CA 57.609 57.609 57.537 0.072 RESID 59 (Q): CB 29.717 29.717 29.169 0.548 RESID 59 (Q): H 9.200 9.200 7.523 1.677 RESID 60 (C): N 119.482 119.482 117.562 1.920 RESID 60 (C): HA 4.794 4.794 4.728 0.066 RESID 60 (C): CA 59.458 59.458 58.927 0.531 RESID 60 (C): CB 32.179 32.179 27.892 4.287 RESID 60 (C): H 8.566 8.566 7.888 0.678 RESID 61 (Q): N 115.153 115.153 115.928 -0.775 RESID 61 (Q): HA 4.153 4.153 3.941 0.212 RESID 61 (Q): CA 57.979 57.979 56.821 1.158 RESID 61 (Q): CB 25.342 25.342 25.493 -0.151 RESID 61 (Q): H 7.672 7.672 8.284 -0.612 RESID 62 (A): N 124.669 124.669 118.931 5.738 RESID 62 (A): HA 4.437 4.437 4.612 -0.175 RESID 62 (A): CA 52.064 52.064 50.333 1.731 RESID 62 (A): CB 20.822 20.822 21.828 -1.006 RESID 62 (A): H 8.728 8.728 7.503 1.225 RESID 63 (E): N 119.649 119.649 119.768 -0.119 RESID 63 (E): HA 4.037 4.037 4.219 -0.182 RESID 63 (E): CA 57.332 57.332 56.740 0.592 RESID 63 (E): CB 29.262 29.262 30.341 -1.079 RESID 63 (E): H 8.523 8.523 8.489 0.034 RESID 64 (A): N 128.762 128.762 128.450 0.312 RESID 64 (A): HA 4.386 4.386 4.722 -0.336 RESID 64 (A): CA 50.354 50.354 50.891 -0.537 RESID 64 (A): CB 18.335 18.335 19.807 -1.472 RESID 64 (A): H 8.581 8.581 8.503 0.078 RESID 65 (K): N 122.223 122.223 124.357 -2.134 RESID 65 (K): HA 4.081 4.081 4.308 -0.227 RESID 65 (K): CA 57.055 57.055 59.279 -2.224 RESID 65 (K): CB 32.306 32.306 32.890 -0.584 RESID 65 (K): H 8.175 8.175 8.635 -0.460 RESID 66 (C): N 117.296 117.296 117.247 0.049 RESID 66 (C): HA 4.692 4.692 4.758 -0.066 RESID 66 (C): CA 53.727 53.727 56.098 -2.371 RESID 66 (C): H 8.790 8.790 8.293 0.497 RESID 67 (P): HA 4.397 4.397 4.588 -0.191 RESID 67 (P): CA 62.829 62.829 62.700 0.129 RESID 67 (P): CB 31.785 31.785 32.326 -0.541 RESID 68 (K): N 121.724 121.724 119.911 1.813 RESID 68 (K): HA 4.285 4.285 4.675 -0.390 RESID 68 (K): CA 54.929 54.929 54.827 0.102 RESID 68 (K): CB 33.327 33.327 36.068 -2.741 RESID 68 (K): H 8.662 8.662 8.163 0.499 RESID 69 (L): N 125.851 125.851 124.233 1.618 RESID 69 (L): HA 4.474 4.474 4.934 -0.460 RESID 69 (L): CA 54.454 54.454 53.627 0.827 RESID 69 (L): CB 41.720 41.720 41.896 -0.176 RESID 69 (L): H 8.320 8.320 8.588 -0.268 RESID 70 (L): N 128.488 128.488 125.691 2.797 RESID 70 (L): HA 4.648 4.648 4.212 0.436 RESID 70 (L): CA 53.127 53.127 54.823 -1.696 RESID 70 (L): CB 42.832 42.832 41.570 1.262 RESID 70 (L): H 8.677 8.677 7.844 0.833 RESID 71 (P): HA 4.276 4.276 4.368 -0.092 RESID 71 (P): CA 64.790 64.790 64.564 0.226 RESID 71 (P): CB 31.460 31.460 31.534 -0.074 RESID 72 (C): N 112.135 112.135 115.527 -3.392 RESID 72 (C): HA 4.274 4.274 4.573 -0.299 RESID 72 (C): CA 57.194 57.194 58.138 -0.944 RESID 72 (C): CB 31.085 31.085 25.857 5.228 RESID 72 (C): H 7.204 7.204 7.788 -0.584 RESID 73 (L): N 114.341 114.341 116.741 -2.400 RESID 73 (L): HA 3.868 3.868 3.970 -0.102 RESID 73 (L): CA 56.500 56.500 55.399 1.101 RESID 73 (L): CB 37.671 37.671 38.862 -1.192 RESID 73 (L): H 8.043 8.043 7.424 0.619 RESID 74 (H): N 120.386 120.386 117.782 2.604 RESID 74 (H): HA 4.990 4.990 5.038 -0.048 RESID 74 (H): CA 58.672 58.672 54.061 4.611 RESID 74 (H): CB 31.354 31.354 31.734 -0.380 RESID 74 (H): H 7.831 7.831 7.525 0.306 RESID 75 (T): N 118.963 118.963 117.500 1.463 RESID 75 (T): HA 4.730 4.730 4.574 0.156 RESID 75 (T): CA 62.185 62.185 62.256 -0.071 RESID 75 (T): CB 69.640 69.640 69.744 -0.104 RESID 75 (T): H 8.889 8.889 8.250 0.639 RESID 76 (L): N 128.330 128.330 127.605 0.725 RESID 76 (L): HA 5.933 5.933 4.879 1.054 RESID 76 (L): CA 51.509 51.509 53.015 -1.506 RESID 76 (L): CB 46.194 46.194 46.867 -0.673 RESID 76 (L): H 8.767 8.767 8.097 0.670 RESID 77 (C): N 119.360 119.360 117.122 2.238 RESID 77 (C): HA 4.732 4.732 4.972 -0.240 RESID 77 (C): CA 56.870 56.870 56.336 0.534 RESID 77 (C): CB 31.698 31.698 29.390 2.308 RESID 77 (C): H 9.510 9.510 8.400 1.110 RESID 78 (S): N 114.841 114.841 117.351 -2.510 RESID 78 (S): HA 4.037 4.037 4.142 -0.105 RESID 78 (S): CA 61.756 61.756 61.785 -0.029 RESID 78 (S): CB 62.254 62.254 63.010 -0.756 RESID 78 (S): H 8.593 8.593 8.624 -0.031 RESID 79 (G): N 111.904 111.904 108.895 3.009 RESID 79 (G): CA 46.777 46.777 46.986 -0.209 RESID 79 (G): H 8.391 8.391 8.788 -0.397 RESID 80 (C): N 126.807 126.807 120.291 6.516 RESID 80 (C): HA 3.954 3.954 4.493 -0.539 RESID 80 (C): CA 65.189 65.189 61.456 3.733 RESID 80 (C): CB 28.846 28.846 26.038 2.808 RESID 80 (C): H 9.039 9.039 7.825 1.214 RESID 81 (L): N 120.440 120.440 121.618 -1.178 RESID 81 (L): HA 4.132 4.132 4.033 0.099 RESID 81 (L): CA 57.443 57.443 57.928 -0.485 RESID 81 (L): CB 41.782 41.782 40.883 0.899 RESID 81 (L): H 8.109 8.109 8.049 0.060 RESID 82 (E): N 120.149 120.149 119.299 0.850 RESID 82 (E): HA 4.037 4.037 4.129 -0.092 RESID 82 (E): CA 59.319 59.319 59.278 0.041 RESID 82 (E): CB 28.927 28.927 29.956 -1.029 RESID 82 (E): H 8.432 8.432 7.915 0.517 RESID 83 (A): N 120.334 120.334 123.835 -3.501 RESID 83 (A): HA 4.299 4.299 4.199 0.100 RESID 83 (A): CA 53.543 53.543 54.867 -1.324 RESID 83 (A): CB 18.334 18.334 18.750 -0.416 RESID 83 (A): H 7.715 7.715 8.195 -0.480 RESID 84 (S): N 112.368 112.368 113.555 -1.187 RESID 84 (S): HA 4.494 4.494 4.545 -0.051 RESID 84 (S): CA 58.210 58.210 58.214 -0.004 RESID 84 (S): CB 63.837 63.837 63.456 0.381 RESID 84 (S): H 7.570 7.570 7.840 -0.270 RESID 85 (G): N 110.612 110.612 110.291 0.321 RESID 85 (G): CA 46.841 46.841 46.198 0.643 RESID 85 (G): H 7.955 7.955 7.538 0.417 RESID 86 (M): N 113.856 113.856 112.706 1.150 RESID 86 (M): HA 3.804 3.804 3.977 -0.173 RESID 86 (M): CA 55.160 55.160 56.202 -1.042 RESID 86 (M): CB 28.494 28.494 29.682 -1.188 RESID 86 (M): H 8.489 8.489 8.157 0.332 RESID 87 (Q): N 116.394 116.394 118.490 -2.096 RESID 87 (Q): HA 4.449 4.449 4.226 0.223 RESID 87 (Q): CA 53.404 53.404 57.383 -3.979 RESID 87 (Q): CB 30.964 30.964 29.901 1.063 RESID 87 (Q): H 7.188 7.188 7.812 -0.624 RESID 88 (C): N 124.484 124.484 120.649 3.835 RESID 88 (C): HA 4.300 4.300 4.980 -0.680 RESID 88 (C): CA 57.101 57.101 56.583 0.518 RESID 88 (C): CB 31.117 31.117 26.476 4.641 RESID 88 (C): H 8.616 8.616 8.605 0.011 RESID 89 (P): HA 4.509 4.509 4.336 0.173 RESID 89 (P): CA 63.715 63.715 65.089 -1.374 RESID 89 (P): CB 31.717 31.717 31.990 -0.273 RESID 90 (I): N 123.484 123.484 116.876 6.608 RESID 90 (I): HA 3.783 3.783 3.761 0.022 RESID 90 (I): CA 62.878 62.878 60.746 2.132 RESID 90 (I): CB 37.483 37.483 35.658 1.825 RESID 90 (I): H 8.908 8.908 7.963 0.945 RESID 91 (C): N 120.890 120.890 117.990 2.900 RESID 91 (C): HA 4.517 4.517 4.309 0.208 RESID 91 (C): CA 60.891 60.891 60.664 0.227 RESID 91 (C): CB 31.244 31.244 25.816 5.428 RESID 91 (C): H 8.587 8.587 7.684 0.903 RESID 92 (Q): N 116.563 116.563 119.489 -2.926 RESID 92 (Q): HA 4.132 4.132 4.144 -0.012 RESID 92 (Q): CA 56.824 56.824 57.702 -0.877 RESID 92 (Q): CB 27.216 27.216 29.264 -2.048 RESID 92 (Q): H 7.787 7.787 7.873 -0.086 RESID 93 (A): N 125.273 125.273 121.149 4.124 RESID 93 (A): HA 4.561 4.561 4.799 -0.238 RESID 93 (A): CA 50.862 50.862 49.322 1.540 RESID 93 (A): CB 18.415 18.415 20.117 -1.702 RESID 93 (A): H 8.031 8.031 7.457 0.574 RESID 94 (P): HA 4.538 4.538 4.602 -0.064 RESID 94 (P): CA 62.513 62.513 62.479 0.034 RESID 94 (P): CB 31.684 31.684 29.923 1.761 RESID 95 (W): N 121.986 121.986 124.493 -2.507 RESID 95 (W): HA 5.042 5.042 4.628 0.414 RESID 95 (W): CA 54.005 54.005 54.632 -0.627 RESID 95 (W): CB 28.846 28.846 28.158 0.688 RESID 95 (W): H 8.012 8.012 8.406 -0.394 RESID 96 (P): HA 4.490 4.490 4.061 0.429 RESID 96 (P): CA 62.900 62.900 62.351 0.549 RESID 96 (P): CB 31.550 31.550 31.662 -0.112 RESID 97 (L): N 122.075 122.075 123.016 -0.941 RESID 97 (L): HA 4.299 4.299 3.491 0.808 RESID 97 (L): CA 55.206 55.206 55.530 -0.324 RESID 97 (L): CB 42.046 42.046 41.898 0.148 RESID 97 (L): H 8.224 8.224 7.999 0.225 RESID 98 (G): N 110.020 110.020 109.597 0.423 RESID 98 (G): CA 45.085 45.085 45.145 -0.060 RESID 98 (G): H 8.444 8.444 8.817 -0.373 RESID 99 (A): N 123.511 123.511 123.718 -0.207 RESID 99 (A): HA 4.299 4.299 3.972 0.327 RESID 99 (A): CA 52.249 52.249 52.874 -0.625 RESID 99 (A): CB 18.936 18.936 17.600 1.336 RESID 99 (A): H 8.176 8.176 8.254 -0.078 RESID 100 (D): N 119.098 119.098 119.306 -0.208 RESID 100 (D): HA 4.561 4.561 4.665 -0.104 RESID 100 (D): CA 53.912 53.912 54.232 -0.320 RESID 100 (D): CB 40.580 40.580 41.464 -0.884 RESID 100 (D): H 8.383 8.383 8.303 0.080 RESID 101 (T): N 116.696 116.696 117.549 -0.853 RESID 101 (T): HA 4.517 4.517 4.370 0.147 RESID 101 (T): CA 59.551 59.551 60.557 -1.006 RESID 101 (T): CB 69.589 69.589 68.729 0.860 RESID 101 (T): H 8.017 8.017 8.116 -0.099 RESID 102 (P): HA 4.336 4.336 4.380 -0.044 RESID 102 (P): CA 62.884 62.884 62.604 0.280 RESID 102 (P): CB 31.767 31.767 32.367 -0.600 RESID 103 (A): N 125.184 125.184 123.200 1.984 RESID 103 (A): HA 4.285 4.285 4.294 -0.009 RESID 103 (A): CA 52.017 52.017 51.532 0.484 RESID 103 (A): CB 18.974 18.974 19.488 -0.514 RESID 103 (A): H 8.333 8.333 8.199 0.134 N HA C CA CB H RESID 51 (E): 0.810 -0.234 ----- 0.370 -2.120 -0.404 RESID 52 (F): -0.070 -0.264 ----- 0.159 -0.589 0.253 RESID 53 (Q): -0.036 -0.264 ----- 0.011 2.310 -0.798 RESID 54 (F): 0.396 -0.178 ----- -1.042 -2.597 0.005 RESID 55 (L): 2.645 -0.463 ----- 0.694 -0.295 -0.417 RESID 56 (R): 0.773 -0.102 ----- -0.515 0.299 -0.156 RESID 57 (C): -3.541 -0.376 ----- -0.642 3.042 0.309 RESID 58 (Q): 1.067 0.066 ----- 1.104 2.211 0.842 RESID 59 (Q): 6.638 0.267 ----- 0.072 0.548 1.677 RESID 60 (C): 1.920 0.066 ----- 0.531 4.287 0.678 RESID 61 (Q): -0.775 0.212 ----- 1.158 -0.151 -0.612 RESID 62 (A): 5.738 -0.175 ----- 1.731 -1.006 1.225 RESID 63 (E): -0.119 -0.182 ----- 0.592 -1.079 0.034 RESID 64 (A): 0.312 -0.336 ----- -0.537 -1.472 0.078 RESID 65 (K): -2.134 -0.227 ----- -2.224 -0.584 -0.460 RESID 66 (C): 0.049 -0.066 ----- -2.371 ----- 0.497 RESID 67 (P): ----- -0.191 ----- 0.129 -0.541 ----- RESID 68 (K): 1.813 -0.390 ----- 0.102 -2.741 0.499 RESID 69 (L): 1.618 -0.460 ----- 0.827 -0.176 -0.268 RESID 70 (L): 2.797 0.436 ----- -1.696 1.262 0.833 RESID 71 (P): ----- -0.092 ----- 0.226 -0.074 ----- RESID 72 (C): -3.392 -0.299 ----- -0.944 5.228 -0.584 RESID 73 (L): -2.400 -0.102 ----- 1.101 -1.192 0.619 RESID 74 (H): 2.604 -0.048 ----- 4.611 -0.380 0.306 RESID 75 (T): 1.463 0.156 ----- -0.071 -0.104 0.639 RESID 76 (L): 0.725 1.054 ----- -1.506 -0.673 0.670 RESID 77 (C): 2.238 -0.240 ----- 0.534 2.308 1.110 RESID 78 (S): -2.510 -0.105 ----- -0.029 -0.756 -0.031 RESID 79 (G): 3.009 ----- ----- -0.209 ----- -0.397 RESID 80 (C): 6.516 -0.539 ----- 3.733 2.808 1.214 RESID 81 (L): -1.178 0.099 ----- -0.485 0.899 0.060 RESID 82 (E): 0.850 -0.092 ----- 0.041 -1.029 0.517 RESID 83 (A): -3.501 0.100 ----- -1.324 -0.416 -0.480 RESID 84 (S): -1.187 -0.051 ----- -0.004 0.381 -0.270 RESID 85 (G): 0.321 ----- ----- 0.643 ----- 0.417 RESID 86 (M): 1.150 -0.173 ----- -1.042 -1.188 0.332 RESID 87 (Q): -2.096 0.223 ----- -3.979 1.063 -0.624 RESID 88 (C): 3.835 -0.680 ----- 0.518 4.641 0.011 RESID 89 (P): ----- 0.173 ----- -1.374 -0.273 ----- RESID 90 (I): 6.608 0.022 ----- 2.132 1.825 0.945 RESID 91 (C): 2.900 0.208 ----- 0.227 5.428 0.903 RESID 92 (Q): -2.926 -0.012 ----- -0.877 -2.048 -0.086 RESID 93 (A): 4.124 -0.238 ----- 1.540 -1.702 0.574 RESID 94 (P): ----- -0.064 ----- 0.034 1.761 ----- RESID 95 (W): -2.507 0.414 ----- -0.627 0.688 -0.394 RESID 96 (P): ----- 0.429 ----- 0.549 -0.112 ----- RESID 97 (L): -0.941 0.808 ----- -0.324 0.148 0.225 RESID 98 (G): 0.423 ----- ----- -0.060 ----- -0.373 RESID 99 (A): -0.207 0.327 ----- -0.625 1.336 -0.078 RESID 100 (D): -0.208 -0.104 ----- -0.320 -0.884 0.080 RESID 101 (T): -0.853 0.147 ----- -1.006 0.860 -0.099 RESID 102 (P): ----- -0.044 ----- 0.280 -0.600 ----- RESID 103 (A): 1.984 -0.009 ----- 0.484 -0.514 0.134 DATA CS_STAT_INFO N RMS: 2.652 ppm Count: 48 Average Difference: -0.712 +/- 2.582 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 57 Average Difference: 0.021 +/- 0.312 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: 1.329 ppm Count: 54 Average Difference: -0.019 +/- 1.341 ppm DATA CS_STAT_INFO CB RMS: 1.908 ppm Count: 50 Average Difference: -0.339 +/- 1.897 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 48 Average Difference: -0.185 +/- 0.567 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 50 (E): N 120.583 120.583 124.752 -4.169 RESID 50 (E): HA 4.168 4.168 4.320 -0.152 RESID 50 (E): CA 56.824 56.824 56.112 0.712 RESID 50 (E): CB 29.718 29.718 29.589 0.129 RESID 50 (E): H 8.300 8.300 8.460 -0.160 RESID 51 (E): N 121.142 121.142 124.698 -3.556 RESID 51 (E): HA 4.124 4.124 4.224 -0.100 RESID 51 (E): CA 56.362 56.362 56.305 0.057 RESID 51 (E): CB 29.727 29.727 30.292 -0.565 RESID 51 (E): H 8.140 8.140 8.735 -0.595 RESID 52 (F): N 120.500 120.500 119.036 1.464 RESID 52 (F): HA 4.515 4.515 4.603 -0.088 RESID 52 (F): CA 57.409 57.409 56.941 0.468 RESID 52 (F): CB 39.326 39.326 41.419 -2.093 RESID 52 (F): H 8.106 8.106 8.109 -0.003 RESID 53 (Q): N 121.616 121.616 124.941 -3.325 RESID 53 (Q): HA 4.212 4.212 4.063 0.149 RESID 53 (Q): CA 55.345 55.345 55.620 -0.275 RESID 53 (Q): CB 29.357 29.357 29.101 0.256 RESID 53 (Q): H 8.047 8.047 7.887 0.160 RESID 54 (F): N 120.217 120.217 118.697 1.520 RESID 54 (F): HA 4.648 4.648 5.012 -0.364 RESID 54 (F): CA 56.824 56.824 55.869 0.955 RESID 54 (F): CB 39.522 39.522 39.630 -0.108 RESID 54 (F): H 7.956 7.956 8.109 -0.153 RESID 55 (L): N 123.391 123.391 121.522 1.869 RESID 55 (L): HA 4.386 4.386 4.609 -0.223 RESID 55 (L): CA 54.421 54.421 54.537 -0.116 RESID 55 (L): CB 43.024 43.024 42.252 0.772 RESID 55 (L): H 8.567 8.567 8.723 -0.156 RESID 56 (R): N 120.442 120.442 119.310 1.132 RESID 56 (R): HA 4.569 4.569 4.651 -0.082 RESID 56 (R): CA 54.553 54.553 54.797 -0.244 RESID 56 (R): CB 31.817 31.817 31.621 0.196 RESID 56 (R): H 8.101 8.101 8.267 -0.166 RESID 57 (C): N 123.891 123.891 127.546 -3.655 RESID 57 (C): HA 3.953 3.953 4.333 -0.380 RESID 57 (C): CA 59.135 59.135 59.776 -0.641 RESID 57 (C): CB 31.290 31.290 28.217 3.073 RESID 57 (C): H 8.828 8.828 8.446 0.382 RESID 58 (Q): N 128.172 128.172 127.136 1.036 RESID 58 (Q): HA 4.121 4.121 4.007 0.114 RESID 58 (Q): CA 58.528 58.528 57.099 1.429 RESID 58 (Q): CB 29.950 29.950 27.384 2.566 RESID 58 (Q): H 9.222 9.222 8.394 0.828 RESID 59 (Q): N 121.709 121.709 114.944 6.765 RESID 59 (Q): HA 4.589 4.589 4.299 0.290 RESID 59 (Q): CA 57.609 57.609 57.436 0.173 RESID 59 (Q): CB 29.717 29.717 29.165 0.552 RESID 59 (Q): H 9.200 9.200 7.494 1.706 RESID 60 (C): N 119.482 119.482 117.442 2.040 RESID 60 (C): HA 4.794 4.794 4.678 0.116 RESID 60 (C): CA 59.458 59.458 59.413 0.045 RESID 60 (C): CB 32.179 32.179 27.808 4.372 RESID 60 (C): H 8.566 8.566 7.624 0.942 RESID 61 (Q): N 115.153 115.153 114.996 0.157 RESID 61 (Q): HA 4.153 4.153 3.902 0.251 RESID 61 (Q): CA 57.979 57.979 56.627 1.352 RESID 61 (Q): CB 25.342 25.342 25.491 -0.149 RESID 61 (Q): H 7.672 7.672 8.479 -0.807 RESID 62 (A): N 124.669 124.669 120.041 4.628 RESID 62 (A): HA 4.437 4.437 4.521 -0.084 RESID 62 (A): CA 52.064 52.064 50.928 1.136 RESID 62 (A): CB 20.822 20.822 21.463 -0.641 RESID 62 (A): H 8.728 8.728 7.523 1.205 RESID 63 (E): N 119.649 119.649 118.862 0.787 RESID 63 (E): HA 4.037 4.037 3.938 0.099 RESID 63 (E): CA 57.332 57.332 56.999 0.333 RESID 63 (E): CB 29.262 29.262 29.824 -0.562 RESID 63 (E): H 8.523 8.523 8.401 0.122 RESID 64 (A): N 128.762 128.762 129.038 -0.276 RESID 64 (A): HA 4.386 4.386 4.553 -0.167 RESID 64 (A): CA 50.354 50.354 50.936 -0.582 RESID 64 (A): CB 18.335 18.335 19.669 -1.334 RESID 64 (A): H 8.581 8.581 8.006 0.575 RESID 65 (K): N 122.223 122.223 124.918 -2.695 RESID 65 (K): HA 4.081 4.081 4.033 0.048 RESID 65 (K): CA 57.055 57.055 58.620 -1.565 RESID 65 (K): CB 32.306 32.306 32.655 -0.349 RESID 65 (K): H 8.175 8.175 8.537 -0.362 RESID 66 (C): N 117.296 117.296 118.082 -0.786 RESID 66 (C): HA 4.692 4.692 4.782 -0.090 RESID 66 (C): CA 53.727 53.727 56.425 -2.698 RESID 66 (C): H 8.790 8.790 8.310 0.480 RESID 67 (P): HA 4.397 4.397 4.640 -0.243 RESID 67 (P): CA 62.829 62.829 62.640 0.189 RESID 67 (P): CB 31.785 31.785 32.429 -0.644 RESID 68 (K): N 121.724 121.724 120.731 0.993 RESID 68 (K): HA 4.285 4.285 4.701 -0.416 RESID 68 (K): CA 54.929 54.929 53.804 1.125 RESID 68 (K): CB 33.327 33.327 35.825 -2.498 RESID 68 (K): H 8.662 8.662 8.308 0.354 RESID 69 (L): N 125.851 125.851 123.612 2.239 RESID 69 (L): HA 4.474 4.474 5.069 -0.595 RESID 69 (L): CA 54.454 54.454 53.586 0.869 RESID 69 (L): CB 41.720 41.720 41.468 0.252 RESID 69 (L): H 8.320 8.320 8.576 -0.256 RESID 70 (L): N 128.488 128.488 125.367 3.121 RESID 70 (L): HA 4.648 4.648 4.210 0.438 RESID 70 (L): CA 53.127 53.127 54.825 -1.698 RESID 70 (L): CB 42.832 42.832 41.674 1.158 RESID 70 (L): H 8.677 8.677 7.850 0.827 RESID 71 (P): HA 4.276 4.276 4.369 -0.093 RESID 71 (P): CA 64.790 64.790 64.538 0.252 RESID 71 (P): CB 31.460 31.460 31.524 -0.064 RESID 72 (C): N 112.135 112.135 115.377 -3.242 RESID 72 (C): HA 4.274 4.274 4.572 -0.298 RESID 72 (C): CA 57.194 57.194 58.349 -1.155 RESID 72 (C): CB 31.085 31.085 25.674 5.412 RESID 72 (C): H 7.204 7.204 7.815 -0.611 RESID 73 (L): N 114.341 114.341 116.113 -1.772 RESID 73 (L): HA 3.868 3.868 3.960 -0.092 RESID 73 (L): CA 56.500 56.500 55.404 1.096 RESID 73 (L): CB 37.671 37.671 38.889 -1.218 RESID 73 (L): H 8.043 8.043 7.407 0.636 RESID 74 (H): N 120.386 120.386 116.837 3.549 RESID 74 (H): HA 4.990 4.990 5.128 -0.138 RESID 74 (H): CA 58.672 58.672 54.210 4.462 RESID 74 (H): CB 31.354 31.354 32.089 -0.735 RESID 74 (H): H 7.831 7.831 7.510 0.321 RESID 75 (T): N 118.963 118.963 117.247 1.716 RESID 75 (T): HA 4.730 4.730 4.743 -0.013 RESID 75 (T): CA 62.185 62.185 62.144 0.041 RESID 75 (T): CB 69.640 69.640 69.274 0.366 RESID 75 (T): H 8.889 8.889 8.528 0.361 RESID 76 (L): N 128.330 128.330 127.199 1.131 RESID 76 (L): HA 5.933 5.933 4.940 0.993 RESID 76 (L): CA 51.509 51.509 53.092 -1.583 RESID 76 (L): CB 46.194 46.194 46.881 -0.687 RESID 76 (L): H 8.767 8.767 8.140 0.627 RESID 77 (C): N 119.360 119.360 116.056 3.304 RESID 77 (C): HA 4.732 4.732 4.926 -0.194 RESID 77 (C): CA 56.870 56.870 56.702 0.168 RESID 77 (C): CB 31.698 31.698 29.567 2.131 RESID 77 (C): H 9.510 9.510 8.282 1.228 RESID 78 (S): N 114.841 114.841 118.327 -3.486 RESID 78 (S): HA 4.037 4.037 4.082 -0.045 RESID 78 (S): CA 61.756 61.756 61.965 -0.209 RESID 78 (S): CB 62.254 62.254 62.958 -0.704 RESID 78 (S): H 8.593 8.593 8.657 -0.064 RESID 79 (G): N 111.904 111.904 108.640 3.264 RESID 79 (G): CA 46.777 46.777 46.968 -0.191 RESID 79 (G): H 8.391 8.391 8.724 -0.333 RESID 80 (C): N 126.807 126.807 119.525 7.282 RESID 80 (C): HA 3.954 3.954 4.260 -0.306 RESID 80 (C): CA 65.189 65.189 62.167 3.022 RESID 80 (C): CB 28.846 28.846 26.068 2.778 RESID 80 (C): H 9.039 9.039 7.897 1.142 RESID 81 (L): N 120.440 120.440 121.584 -1.144 RESID 81 (L): HA 4.132 4.132 4.037 0.095 RESID 81 (L): CA 57.443 57.443 57.819 -0.376 RESID 81 (L): CB 41.782 41.782 40.748 1.034 RESID 81 (L): H 8.109 8.109 7.995 0.114 RESID 82 (E): N 120.149 120.149 119.371 0.778 RESID 82 (E): HA 4.037 4.037 4.131 -0.094 RESID 82 (E): CA 59.319 59.319 59.191 0.127 RESID 82 (E): CB 28.927 28.927 29.951 -1.024 RESID 82 (E): H 8.432 8.432 7.937 0.495 RESID 83 (A): N 120.334 120.334 123.150 -2.816 RESID 83 (A): HA 4.299 4.299 4.237 0.062 RESID 83 (A): CA 53.543 53.543 54.582 -1.039 RESID 83 (A): CB 18.334 18.334 18.836 -0.502 RESID 83 (A): H 7.715 7.715 8.063 -0.348 RESID 84 (S): N 112.368 112.368 114.073 -1.705 RESID 84 (S): HA 4.494 4.494 4.456 0.038 RESID 84 (S): CA 58.210 58.210 58.041 0.169 RESID 84 (S): CB 63.837 63.837 63.363 0.474 RESID 84 (S): H 7.570 7.570 7.854 -0.284 RESID 85 (G): N 110.612 110.612 109.599 1.013 RESID 85 (G): CA 46.841 46.841 46.066 0.775 RESID 85 (G): H 7.955 7.955 7.362 0.593 RESID 86 (M): N 113.856 113.856 113.189 0.667 RESID 86 (M): HA 3.804 3.804 3.959 -0.155 RESID 86 (M): CA 55.160 55.160 56.197 -1.036 RESID 86 (M): CB 28.494 28.494 29.967 -1.473 RESID 86 (M): H 8.489 8.489 8.191 0.298 RESID 87 (Q): N 116.394 116.394 117.481 -1.087 RESID 87 (Q): HA 4.449 4.449 4.190 0.259 RESID 87 (Q): CA 53.404 53.404 57.499 -4.095 RESID 87 (Q): CB 30.964 30.964 29.852 1.112 RESID 87 (Q): H 7.188 7.188 7.682 -0.494 RESID 88 (C): N 124.484 124.484 119.398 5.086 RESID 88 (C): HA 4.300 4.300 5.024 -0.724 RESID 88 (C): CA 57.101 57.101 56.306 0.795 RESID 88 (C): CB 31.117 31.117 26.786 4.331 RESID 88 (C): H 8.616 8.616 8.590 0.026 RESID 89 (P): HA 4.509 4.509 4.327 0.182 RESID 89 (P): CA 63.715 63.715 64.854 -1.139 RESID 89 (P): CB 31.717 31.717 31.996 -0.279 RESID 90 (I): N 123.484 123.484 117.956 5.528 RESID 90 (I): HA 3.783 3.783 3.712 0.071 RESID 90 (I): CA 62.878 62.878 60.720 2.158 RESID 90 (I): CB 37.483 37.483 35.572 1.911 RESID 90 (I): H 8.908 8.908 7.837 1.071 RESID 91 (C): N 120.890 120.890 118.950 1.940 RESID 91 (C): HA 4.517 4.517 4.341 0.176 RESID 91 (C): CA 60.891 60.891 61.024 -0.133 RESID 91 (C): CB 31.244 31.244 26.080 5.164 RESID 91 (C): H 8.587 8.587 8.291 0.296 RESID 92 (Q): N 116.563 116.563 118.716 -2.153 RESID 92 (Q): HA 4.132 4.132 4.345 -0.213 RESID 92 (Q): CA 56.824 56.824 56.363 0.461 RESID 92 (Q): CB 27.216 27.216 29.075 -1.859 RESID 92 (Q): H 7.787 7.787 7.744 0.043 RESID 93 (A): N 125.273 125.273 124.013 1.260 RESID 93 (A): HA 4.561 4.561 4.720 -0.159 RESID 93 (A): CA 50.862 50.862 49.142 1.720 RESID 93 (A): CB 18.415 18.415 19.104 -0.689 RESID 93 (A): H 8.031 8.031 7.409 0.622 RESID 94 (P): HA 4.538 4.538 4.596 -0.058 RESID 94 (P): CA 62.513 62.513 62.687 -0.174 RESID 94 (P): CB 31.684 31.684 30.388 1.296 RESID 95 (W): N 121.986 121.986 126.295 -4.309 RESID 95 (W): HA 5.042 5.042 4.922 0.120 RESID 95 (W): CA 54.005 54.005 53.670 0.335 RESID 95 (W): CB 28.846 28.846 28.283 0.563 RESID 95 (W): H 8.012 8.012 8.406 -0.394 RESID 96 (P): HA 4.490 4.490 4.195 0.295 RESID 96 (P): CA 62.900 62.900 62.621 0.279 RESID 96 (P): CB 31.550 31.550 31.388 0.162 RESID 97 (L): N 122.075 122.075 123.373 -1.298 RESID 97 (L): HA 4.299 4.299 4.147 0.152 RESID 97 (L): CA 55.206 55.206 53.234 1.972 RESID 97 (L): CB 42.046 42.046 40.087 1.959 RESID 97 (L): H 8.224 8.224 8.137 0.087 RESID 98 (G): N 110.020 110.020 109.393 0.627 RESID 98 (G): CA 45.085 45.085 46.356 -1.271 RESID 98 (G): H 8.444 8.444 7.296 1.148 RESID 99 (A): N 123.511 123.511 124.575 -1.064 RESID 99 (A): HA 4.299 4.299 4.409 -0.110 RESID 99 (A): CA 52.249 52.249 51.393 0.856 RESID 99 (A): CB 18.936 18.936 18.801 0.135 RESID 99 (A): H 8.176 8.176 8.032 0.144 RESID 100 (D): N 119.098 119.098 122.903 -3.805 RESID 100 (D): HA 4.561 4.561 4.911 -0.350 RESID 100 (D): CA 53.912 53.912 53.465 0.447 RESID 100 (D): CB 40.580 40.580 40.860 -0.280 RESID 100 (D): H 8.383 8.383 8.516 -0.133 RESID 101 (T): N 116.696 116.696 116.186 0.510 RESID 101 (T): HA 4.517 4.517 4.657 -0.140 RESID 101 (T): CA 59.551 59.551 58.886 0.665 RESID 101 (T): CB 69.589 69.589 70.632 -1.043 RESID 101 (T): H 8.017 8.017 7.956 0.061 RESID 102 (P): HA 4.336 4.336 4.485 -0.149 RESID 102 (P): CA 62.884 62.884 62.333 0.551 RESID 102 (P): CB 31.767 31.767 32.484 -0.717 RESID 103 (A): N 125.184 125.184 121.552 3.632 RESID 103 (A): HA 4.285 4.285 4.476 -0.191 RESID 103 (A): CA 52.017 52.017 51.472 0.545 RESID 103 (A): CB 18.974 18.974 19.526 -0.551 RESID 103 (A): H 8.333 8.333 8.218 0.115 N HA C CA CB H RESID 51 (E): -3.556 -0.100 ----- 0.057 -0.565 -0.595 RESID 52 (F): 1.464 -0.088 ----- 0.468 -2.093 -0.003 RESID 53 (Q): -3.325 0.149 ----- -0.275 0.256 0.160 RESID 54 (F): 1.520 -0.364 ----- 0.955 -0.108 -0.153 RESID 55 (L): 1.869 -0.223 ----- -0.116 0.772 -0.156 RESID 56 (R): 1.132 -0.082 ----- -0.244 0.196 -0.166 RESID 57 (C): -3.655 -0.380 ----- -0.641 3.073 0.382 RESID 58 (Q): 1.036 0.114 ----- 1.429 2.566 0.828 RESID 59 (Q): 6.765 0.290 ----- 0.173 0.552 1.706 RESID 60 (C): 2.040 0.116 ----- 0.045 4.372 0.942 RESID 61 (Q): 0.157 0.251 ----- 1.352 -0.149 -0.807 RESID 62 (A): 4.628 -0.084 ----- 1.136 -0.641 1.205 RESID 63 (E): 0.787 0.099 ----- 0.333 -0.562 0.122 RESID 64 (A): -0.276 -0.167 ----- -0.582 -1.334 0.575 RESID 65 (K): -2.695 0.048 ----- -1.565 -0.349 -0.362 RESID 66 (C): -0.786 -0.090 ----- -2.698 ----- 0.480 RESID 67 (P): ----- -0.243 ----- 0.189 -0.644 ----- RESID 68 (K): 0.993 -0.416 ----- 1.125 -2.498 0.354 RESID 69 (L): 2.239 -0.595 ----- 0.869 0.252 -0.256 RESID 70 (L): 3.121 0.438 ----- -1.698 1.158 0.827 RESID 71 (P): ----- -0.093 ----- 0.252 -0.064 ----- RESID 72 (C): -3.242 -0.298 ----- -1.155 5.412 -0.611 RESID 73 (L): -1.772 -0.092 ----- 1.096 -1.218 0.636 RESID 74 (H): 3.549 -0.138 ----- 4.462 -0.735 0.321 RESID 75 (T): 1.716 -0.013 ----- 0.041 0.366 0.361 RESID 76 (L): 1.131 0.993 ----- -1.583 -0.687 0.627 RESID 77 (C): 3.304 -0.194 ----- 0.168 2.131 1.228 RESID 78 (S): -3.486 -0.045 ----- -0.209 -0.704 -0.064 RESID 79 (G): 3.264 ----- ----- -0.191 ----- -0.333 RESID 80 (C): 7.282 -0.306 ----- 3.022 2.778 1.142 RESID 81 (L): -1.144 0.095 ----- -0.376 1.034 0.114 RESID 82 (E): 0.778 -0.094 ----- 0.127 -1.024 0.495 RESID 83 (A): -2.816 0.062 ----- -1.039 -0.502 -0.348 RESID 84 (S): -1.705 0.038 ----- 0.169 0.474 -0.284 RESID 85 (G): 1.013 ----- ----- 0.775 ----- 0.593 RESID 86 (M): 0.667 -0.155 ----- -1.036 -1.473 0.298 RESID 87 (Q): -1.087 0.259 ----- -4.095 1.112 -0.494 RESID 88 (C): 5.086 -0.724 ----- 0.795 4.331 0.026 RESID 89 (P): ----- 0.182 ----- -1.139 -0.279 ----- RESID 90 (I): 5.528 0.071 ----- 2.158 1.911 1.071 RESID 91 (C): 1.940 0.176 ----- -0.133 5.164 0.296 RESID 92 (Q): -2.153 -0.213 ----- 0.461 -1.859 0.043 RESID 93 (A): 1.260 -0.159 ----- 1.720 -0.689 0.622 RESID 94 (P): ----- -0.058 ----- -0.174 1.296 ----- RESID 95 (W): -4.309 0.120 ----- 0.335 0.563 -0.394 RESID 96 (P): ----- 0.295 ----- 0.279 0.162 ----- RESID 97 (L): -1.298 0.152 ----- 1.972 1.959 0.087 RESID 98 (G): 0.627 ----- ----- -1.271 ----- 1.148 RESID 99 (A): -1.064 -0.110 ----- 0.856 0.135 0.144 RESID 100 (D): -3.805 -0.350 ----- 0.447 -0.280 -0.133 RESID 101 (T): 0.510 -0.140 ----- 0.665 -1.043 0.061 RESID 102 (P): ----- -0.149 ----- 0.551 -0.717 ----- RESID 103 (A): 3.632 -0.191 ----- 0.545 -0.551 0.115 DATA CS_STAT_INFO N RMS: 2.920 ppm Count: 48 Average Difference: -0.473 +/- 2.912 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 57 Average Difference: 0.016 +/- 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: 1.319 ppm Count: 54 Average Difference: -0.176 +/- 1.319 ppm DATA CS_STAT_INFO CB RMS: 1.807 ppm Count: 50 Average Difference: -0.428 +/- 1.773 ppm DATA CS_STAT_INFO HN RMS: 0.603 ppm Count: 48 Average Difference: -0.244 +/- 0.557 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 50 (E): N 120.583 120.583 122.186 -1.603 RESID 50 (E): HA 4.168 4.168 4.754 -0.586 RESID 50 (E): CA 56.824 56.824 56.516 0.308 RESID 50 (E): CB 29.718 29.718 30.544 -0.826 RESID 50 (E): H 8.300 8.300 8.664 -0.364 RESID 51 (E): N 121.142 121.142 122.864 -1.722 RESID 51 (E): HA 4.124 4.124 4.536 -0.412 RESID 51 (E): CA 56.362 56.362 55.751 0.611 RESID 51 (E): CB 29.727 29.727 31.314 -1.587 RESID 51 (E): H 8.140 8.140 8.534 -0.394 RESID 52 (F): N 120.500 120.500 122.056 -1.556 RESID 52 (F): HA 4.515 4.515 4.671 -0.156 RESID 52 (F): CA 57.409 57.409 57.266 0.144 RESID 52 (F): CB 39.326 39.326 40.493 -1.167 RESID 52 (F): H 8.106 8.106 8.507 -0.401 RESID 53 (Q): N 121.616 121.616 127.776 -6.160 RESID 53 (Q): HA 4.212 4.212 4.257 -0.045 RESID 53 (Q): CA 55.345 55.345 56.774 -1.429 RESID 53 (Q): CB 29.357 29.357 28.803 0.554 RESID 53 (Q): H 8.047 8.047 8.355 -0.308 RESID 54 (F): N 120.217 120.217 121.643 -1.426 RESID 54 (F): HA 4.648 4.648 4.911 -0.263 RESID 54 (F): CA 56.824 56.824 55.929 0.895 RESID 54 (F): CB 39.522 39.522 40.330 -0.808 RESID 54 (F): H 7.956 7.956 8.162 -0.206 RESID 55 (L): N 123.391 123.391 120.003 3.388 RESID 55 (L): HA 4.386 4.386 4.472 -0.086 RESID 55 (L): CA 54.421 54.421 53.365 1.056 RESID 55 (L): CB 43.024 43.024 44.650 -1.626 RESID 55 (L): H 8.567 8.567 8.830 -0.263 RESID 56 (R): N 120.442 120.442 119.945 0.497 RESID 56 (R): HA 4.569 4.569 4.753 -0.184 RESID 56 (R): CA 54.553 54.553 54.730 -0.176 RESID 56 (R): CB 31.817 31.817 31.753 0.064 RESID 56 (R): H 8.101 8.101 8.155 -0.054 RESID 57 (C): N 123.891 123.891 127.469 -3.578 RESID 57 (C): HA 3.953 3.953 4.189 -0.236 RESID 57 (C): CA 59.135 59.135 59.848 -0.713 RESID 57 (C): CB 31.290 31.290 28.369 2.921 RESID 57 (C): H 8.828 8.828 8.409 0.419 RESID 58 (Q): N 128.172 128.172 127.064 1.108 RESID 58 (Q): HA 4.121 4.121 3.983 0.138 RESID 58 (Q): CA 58.528 58.528 57.294 1.234 RESID 58 (Q): CB 29.950 29.950 28.133 1.817 RESID 58 (Q): H 9.222 9.222 8.324 0.898 RESID 59 (Q): N 121.709 121.709 115.698 6.011 RESID 59 (Q): HA 4.589 4.589 4.333 0.256 RESID 59 (Q): CA 57.609 57.609 57.664 -0.055 RESID 59 (Q): CB 29.717 29.717 29.107 0.610 RESID 59 (Q): H 9.200 9.200 7.482 1.718 RESID 60 (C): N 119.482 119.482 117.469 2.013 RESID 60 (C): HA 4.794 4.794 4.690 0.104 RESID 60 (C): CA 59.458 59.458 59.451 0.007 RESID 60 (C): CB 32.179 32.179 27.850 4.329 RESID 60 (C): H 8.566 8.566 7.624 0.942 RESID 61 (Q): N 115.153 115.153 115.008 0.145 RESID 61 (Q): HA 4.153 4.153 3.934 0.219 RESID 61 (Q): CA 57.979 57.979 56.870 1.109 RESID 61 (Q): CB 25.342 25.342 25.671 -0.329 RESID 61 (Q): H 7.672 7.672 8.435 -0.763 RESID 62 (A): N 124.669 124.669 119.199 5.470 RESID 62 (A): HA 4.437 4.437 4.633 -0.196 RESID 62 (A): CA 52.064 52.064 51.135 0.929 RESID 62 (A): CB 20.822 20.822 21.602 -0.780 RESID 62 (A): H 8.728 8.728 7.626 1.102 RESID 63 (E): N 119.649 119.649 118.969 0.680 RESID 63 (E): HA 4.037 4.037 4.303 -0.266 RESID 63 (E): CA 57.332 57.332 57.284 0.048 RESID 63 (E): CB 29.262 29.262 30.283 -1.021 RESID 63 (E): H 8.523 8.523 8.534 -0.011 RESID 64 (A): N 128.762 128.762 128.900 -0.138 RESID 64 (A): HA 4.386 4.386 4.663 -0.277 RESID 64 (A): CA 50.354 50.354 50.958 -0.604 RESID 64 (A): CB 18.335 18.335 19.588 -1.254 RESID 64 (A): H 8.581 8.581 8.258 0.323 RESID 65 (K): N 122.223 122.223 125.022 -2.799 RESID 65 (K): HA 4.081 4.081 4.135 -0.054 RESID 65 (K): CA 57.055 57.055 59.352 -2.296 RESID 65 (K): CB 32.306 32.306 32.845 -0.539 RESID 65 (K): H 8.175 8.175 8.526 -0.351 RESID 66 (C): N 117.296 117.296 116.866 0.430 RESID 66 (C): HA 4.692 4.692 4.775 -0.083 RESID 66 (C): CA 53.727 53.727 56.139 -2.412 RESID 66 (C): H 8.790 8.790 8.243 0.547 RESID 67 (P): HA 4.397 4.397 4.638 -0.241 RESID 67 (P): CA 62.829 62.829 62.667 0.162 RESID 67 (P): CB 31.785 31.785 32.419 -0.634 RESID 68 (K): N 121.724 121.724 119.189 2.535 RESID 68 (K): HA 4.285 4.285 4.672 -0.387 RESID 68 (K): CA 54.929 54.929 53.571 1.358 RESID 68 (K): CB 33.327 33.327 35.121 -1.794 RESID 68 (K): H 8.662 8.662 8.246 0.416 RESID 69 (L): N 125.851 125.851 123.829 2.022 RESID 69 (L): HA 4.474 4.474 4.899 -0.425 RESID 69 (L): CA 54.454 54.454 53.546 0.908 RESID 69 (L): CB 41.720 41.720 41.327 0.393 RESID 69 (L): H 8.320 8.320 8.560 -0.240 RESID 70 (L): N 128.488 128.488 125.792 2.696 RESID 70 (L): HA 4.648 4.648 4.214 0.434 RESID 70 (L): CA 53.127 53.127 54.839 -1.712 RESID 70 (L): CB 42.832 42.832 41.625 1.207 RESID 70 (L): H 8.677 8.677 7.885 0.792 RESID 71 (P): HA 4.276 4.276 4.366 -0.090 RESID 71 (P): CA 64.790 64.790 64.569 0.221 RESID 71 (P): CB 31.460 31.460 31.549 -0.089 RESID 72 (C): N 112.135 112.135 115.501 -3.366 RESID 72 (C): HA 4.274 4.274 4.573 -0.299 RESID 72 (C): CA 57.194 57.194 58.122 -0.928 RESID 72 (C): CB 31.085 31.085 25.791 5.294 RESID 72 (C): H 7.204 7.204 7.799 -0.595 RESID 73 (L): N 114.341 114.341 115.462 -1.121 RESID 73 (L): HA 3.868 3.868 3.922 -0.054 RESID 73 (L): CA 56.500 56.500 55.610 0.890 RESID 73 (L): CB 37.671 37.671 39.214 -1.543 RESID 73 (L): H 8.043 8.043 7.400 0.643 RESID 74 (H): N 120.386 120.386 115.115 5.271 RESID 74 (H): HA 4.990 4.990 5.034 -0.044 RESID 74 (H): CA 58.672 58.672 53.868 4.804 RESID 74 (H): CB 31.354 31.354 31.692 -0.338 RESID 74 (H): H 7.831 7.831 7.890 -0.059 RESID 75 (T): N 118.963 118.963 117.021 1.942 RESID 75 (T): HA 4.730 4.730 4.655 0.075 RESID 75 (T): CA 62.185 62.185 62.142 0.043 RESID 75 (T): CB 69.640 69.640 69.479 0.161 RESID 75 (T): H 8.889 8.889 8.372 0.517 RESID 76 (L): N 128.330 128.330 127.261 1.069 RESID 76 (L): HA 5.933 5.933 4.902 1.031 RESID 76 (L): CA 51.509 51.509 53.051 -1.542 RESID 76 (L): CB 46.194 46.194 47.026 -0.832 RESID 76 (L): H 8.767 8.767 8.094 0.673 RESID 77 (C): N 119.360 119.360 116.610 2.750 RESID 77 (C): HA 4.732 4.732 4.946 -0.214 RESID 77 (C): CA 56.870 56.870 56.638 0.232 RESID 77 (C): CB 31.698 31.698 29.596 2.102 RESID 77 (C): H 9.510 9.510 8.346 1.164 RESID 78 (S): N 114.841 114.841 119.077 -4.236 RESID 78 (S): HA 4.037 4.037 4.072 -0.035 RESID 78 (S): CA 61.756 61.756 61.950 -0.194 RESID 78 (S): CB 62.254 62.254 63.056 -0.802 RESID 78 (S): H 8.593 8.593 8.756 -0.163 RESID 79 (G): N 111.904 111.904 108.563 3.341 RESID 79 (G): CA 46.777 46.777 47.052 -0.275 RESID 79 (G): H 8.391 8.391 8.516 -0.125 RESID 80 (C): N 126.807 126.807 120.259 6.548 RESID 80 (C): HA 3.954 3.954 4.502 -0.548 RESID 80 (C): CA 65.189 65.189 61.457 3.732 RESID 80 (C): CB 28.846 28.846 26.047 2.799 RESID 80 (C): H 9.039 9.039 7.873 1.166 RESID 81 (L): N 120.440 120.440 121.503 -1.063 RESID 81 (L): HA 4.132 4.132 4.038 0.094 RESID 81 (L): CA 57.443 57.443 57.803 -0.360 RESID 81 (L): CB 41.782 41.782 40.769 1.013 RESID 81 (L): H 8.109 8.109 8.011 0.098 RESID 82 (E): N 120.149 120.149 119.381 0.768 RESID 82 (E): HA 4.037 4.037 4.131 -0.094 RESID 82 (E): CA 59.319 59.319 59.220 0.099 RESID 82 (E): CB 28.927 28.927 29.914 -0.987 RESID 82 (E): H 8.432 8.432 7.964 0.468 RESID 83 (A): N 120.334 120.334 123.205 -2.871 RESID 83 (A): HA 4.299 4.299 4.205 0.094 RESID 83 (A): CA 53.543 53.543 54.737 -1.194 RESID 83 (A): CB 18.334 18.334 18.765 -0.430 RESID 83 (A): H 7.715 7.715 8.105 -0.390 RESID 84 (S): N 112.368 112.368 113.919 -1.551 RESID 84 (S): HA 4.494 4.494 4.482 0.012 RESID 84 (S): CA 58.210 58.210 57.727 0.483 RESID 84 (S): CB 63.837 63.837 63.506 0.331 RESID 84 (S): H 7.570 7.570 7.899 -0.329 RESID 85 (G): N 110.612 110.612 110.033 0.579 RESID 85 (G): CA 46.841 46.841 46.068 0.773 RESID 85 (G): H 7.955 7.955 7.507 0.448 RESID 86 (M): N 113.856 113.856 113.273 0.583 RESID 86 (M): HA 3.804 3.804 3.971 -0.167 RESID 86 (M): CA 55.160 55.160 56.180 -1.020 RESID 86 (M): CB 28.494 28.494 29.942 -1.448 RESID 86 (M): H 8.489 8.489 8.167 0.322 RESID 87 (Q): N 116.394 116.394 118.477 -2.083 RESID 87 (Q): HA 4.449 4.449 4.225 0.224 RESID 87 (Q): CA 53.404 53.404 57.317 -3.913 RESID 87 (Q): CB 30.964 30.964 30.007 0.957 RESID 87 (Q): H 7.188 7.188 7.749 -0.561 RESID 88 (C): N 124.484 124.484 120.670 3.814 RESID 88 (C): HA 4.300 4.300 4.984 -0.684 RESID 88 (C): CA 57.101 57.101 56.604 0.497 RESID 88 (C): CB 31.117 31.117 26.489 4.628 RESID 88 (C): H 8.616 8.616 8.603 0.013 RESID 89 (P): HA 4.509 4.509 4.337 0.172 RESID 89 (P): CA 63.715 63.715 65.110 -1.395 RESID 89 (P): CB 31.717 31.717 31.987 -0.270 RESID 90 (I): N 123.484 123.484 116.758 6.726 RESID 90 (I): HA 3.783 3.783 3.781 0.002 RESID 90 (I): CA 62.878 62.878 60.643 2.235 RESID 90 (I): CB 37.483 37.483 35.679 1.804 RESID 90 (I): H 8.908 8.908 7.961 0.947 RESID 91 (C): N 120.890 120.890 117.268 3.622 RESID 91 (C): HA 4.517 4.517 4.294 0.223 RESID 91 (C): CA 60.891 60.891 60.101 0.790 RESID 91 (C): CB 31.244 31.244 25.878 5.366 RESID 91 (C): H 8.587 8.587 7.607 0.980 RESID 92 (Q): N 116.563 116.563 118.856 -2.293 RESID 92 (Q): HA 4.132 4.132 4.083 0.049 RESID 92 (Q): CA 56.824 56.824 57.667 -0.843 RESID 92 (Q): CB 27.216 27.216 28.979 -1.763 RESID 92 (Q): H 7.787 7.787 7.711 0.076 RESID 93 (A): N 125.273 125.273 121.016 4.257 RESID 93 (A): HA 4.561 4.561 4.757 -0.196 RESID 93 (A): CA 50.862 50.862 49.659 1.203 RESID 93 (A): CB 18.415 18.415 20.625 -2.210 RESID 93 (A): H 8.031 8.031 7.413 0.618 RESID 94 (P): HA 4.538 4.538 4.576 -0.038 RESID 94 (P): CA 62.513 62.513 62.562 -0.049 RESID 94 (P): CB 31.684 31.684 30.004 1.680 RESID 95 (W): N 121.986 121.986 125.793 -3.807 RESID 95 (W): HA 5.042 5.042 4.790 0.252 RESID 95 (W): CA 54.005 54.005 54.262 -0.257 RESID 95 (W): CB 28.846 28.846 28.227 0.619 RESID 95 (W): H 8.012 8.012 8.243 -0.231 RESID 96 (P): HA 4.490 4.490 4.172 0.318 RESID 96 (P): CA 62.900 62.900 62.587 0.314 RESID 96 (P): CB 31.550 31.550 31.181 0.369 RESID 97 (L): N 122.075 122.075 123.173 -1.098 RESID 97 (L): HA 4.299 4.299 3.886 0.413 RESID 97 (L): CA 55.206 55.206 53.223 1.983 RESID 97 (L): CB 42.046 42.046 42.790 -0.744 RESID 97 (L): H 8.224 8.224 7.604 0.620 RESID 98 (G): N 110.020 110.020 105.298 4.722 RESID 98 (G): CA 45.085 45.085 44.934 0.151 RESID 98 (G): H 8.444 8.444 8.750 -0.306 RESID 99 (A): N 123.511 123.511 122.495 1.016 RESID 99 (A): HA 4.299 4.299 4.499 -0.200 RESID 99 (A): CA 52.249 52.249 50.948 1.301 RESID 99 (A): CB 18.936 18.936 19.643 -0.707 RESID 99 (A): H 8.176 8.176 8.026 0.150 RESID 100 (D): N 119.098 119.098 121.470 -2.372 RESID 100 (D): HA 4.561 4.561 4.505 0.056 RESID 100 (D): CA 53.912 53.912 55.136 -1.224 RESID 100 (D): CB 40.580 40.580 40.393 0.187 RESID 100 (D): H 8.383 8.383 8.388 -0.005 RESID 101 (T): N 116.696 116.696 118.118 -1.422 RESID 101 (T): HA 4.517 4.517 4.571 -0.054 RESID 101 (T): CA 59.551 59.551 59.154 0.397 RESID 101 (T): CB 69.589 69.589 69.873 -0.284 RESID 101 (T): H 8.017 8.017 7.836 0.181 RESID 102 (P): HA 4.336 4.336 4.548 -0.212 RESID 102 (P): CA 62.884 62.884 62.394 0.490 RESID 102 (P): CB 31.767 31.767 32.397 -0.630 RESID 103 (A): N 125.184 125.184 124.764 0.420 RESID 103 (A): HA 4.285 4.285 4.326 -0.041 RESID 103 (A): CA 52.017 52.017 52.071 -0.054 RESID 103 (A): CB 18.974 18.974 19.687 -0.713 RESID 103 (A): H 8.333 8.333 8.306 0.027 N HA C CA CB H RESID 51 (E): -1.722 -0.412 ----- 0.611 -1.587 -0.394 RESID 52 (F): -1.556 -0.156 ----- 0.144 -1.167 -0.401 RESID 53 (Q): -6.160 -0.045 ----- -1.429 0.554 -0.308 RESID 54 (F): -1.426 -0.263 ----- 0.895 -0.808 -0.206 RESID 55 (L): 3.388 -0.086 ----- 1.056 -1.626 -0.263 RESID 56 (R): 0.497 -0.184 ----- -0.176 0.064 -0.054 RESID 57 (C): -3.578 -0.236 ----- -0.713 2.921 0.419 RESID 58 (Q): 1.108 0.138 ----- 1.234 1.817 0.898 RESID 59 (Q): 6.011 0.256 ----- -0.055 0.610 1.718 RESID 60 (C): 2.013 0.104 ----- 0.007 4.329 0.942 RESID 61 (Q): 0.145 0.219 ----- 1.109 -0.329 -0.763 RESID 62 (A): 5.470 -0.196 ----- 0.929 -0.780 1.102 RESID 63 (E): 0.680 -0.266 ----- 0.048 -1.021 -0.011 RESID 64 (A): -0.138 -0.277 ----- -0.604 -1.254 0.323 RESID 65 (K): -2.799 -0.054 ----- -2.296 -0.539 -0.351 RESID 66 (C): 0.430 -0.083 ----- -2.412 ----- 0.547 RESID 67 (P): ----- -0.241 ----- 0.162 -0.634 ----- RESID 68 (K): 2.535 -0.387 ----- 1.358 -1.794 0.416 RESID 69 (L): 2.022 -0.425 ----- 0.908 0.393 -0.240 RESID 70 (L): 2.696 0.434 ----- -1.712 1.207 0.792 RESID 71 (P): ----- -0.090 ----- 0.221 -0.089 ----- RESID 72 (C): -3.366 -0.299 ----- -0.928 5.294 -0.595 RESID 73 (L): -1.121 -0.054 ----- 0.890 -1.543 0.643 RESID 74 (H): 5.271 -0.044 ----- 4.804 -0.338 -0.059 RESID 75 (T): 1.942 0.075 ----- 0.043 0.161 0.517 RESID 76 (L): 1.069 1.031 ----- -1.542 -0.832 0.673 RESID 77 (C): 2.750 -0.214 ----- 0.232 2.102 1.164 RESID 78 (S): -4.236 -0.035 ----- -0.194 -0.802 -0.163 RESID 79 (G): 3.341 ----- ----- -0.275 ----- -0.125 RESID 80 (C): 6.548 -0.548 ----- 3.732 2.799 1.166 RESID 81 (L): -1.063 0.094 ----- -0.360 1.013 0.098 RESID 82 (E): 0.768 -0.094 ----- 0.099 -0.987 0.468 RESID 83 (A): -2.871 0.094 ----- -1.194 -0.430 -0.390 RESID 84 (S): -1.551 0.012 ----- 0.483 0.331 -0.329 RESID 85 (G): 0.579 ----- ----- 0.773 ----- 0.448 RESID 86 (M): 0.583 -0.167 ----- -1.020 -1.448 0.322 RESID 87 (Q): -2.083 0.224 ----- -3.913 0.957 -0.561 RESID 88 (C): 3.814 -0.684 ----- 0.497 4.628 0.013 RESID 89 (P): ----- 0.172 ----- -1.395 -0.270 ----- RESID 90 (I): 6.726 0.002 ----- 2.235 1.804 0.947 RESID 91 (C): 3.622 0.223 ----- 0.790 5.366 0.980 RESID 92 (Q): -2.293 0.049 ----- -0.843 -1.763 0.076 RESID 93 (A): 4.257 -0.196 ----- 1.203 -2.210 0.618 RESID 94 (P): ----- -0.038 ----- -0.049 1.680 ----- RESID 95 (W): -3.807 0.252 ----- -0.257 0.619 -0.231 RESID 96 (P): ----- 0.318 ----- 0.314 0.369 ----- RESID 97 (L): -1.098 0.413 ----- 1.983 -0.744 0.620 RESID 98 (G): 4.722 ----- ----- 0.151 ----- -0.306 RESID 99 (A): 1.016 -0.200 ----- 1.301 -0.707 0.150 RESID 100 (D): -2.372 0.056 ----- -1.224 0.187 -0.005 RESID 101 (T): -1.422 -0.054 ----- 0.397 -0.284 0.181 RESID 102 (P): ----- -0.212 ----- 0.490 -0.630 ----- RESID 103 (A): 0.420 -0.041 ----- -0.054 -0.713 0.027 DATA CS_STAT_INFO N RMS: 3.080 ppm Count: 48 Average Difference: -0.587 +/- 3.056 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 57 Average Difference: 0.015 +/- 0.295 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: 1.384 ppm Count: 54 Average Difference: -0.125 +/- 1.391 ppm DATA CS_STAT_INFO CB RMS: 1.813 ppm Count: 50 Average Difference: -0.261 +/- 1.812 ppm DATA CS_STAT_INFO HN RMS: 0.593 ppm Count: 48 Average Difference: -0.211 +/- 0.559 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 50 (E): N 120.583 120.583 120.709 -0.126 RESID 50 (E): HA 4.168 4.168 5.063 -0.895 RESID 50 (E): CA 56.824 56.824 55.750 1.074 RESID 50 (E): CB 29.718 29.718 32.275 -2.557 RESID 50 (E): H 8.300 8.300 8.669 -0.369 RESID 51 (E): N 121.142 121.142 119.389 1.753 RESID 51 (E): HA 4.124 4.124 4.510 -0.386 RESID 51 (E): CA 56.362 56.362 55.797 0.564 RESID 51 (E): CB 29.727 29.727 30.649 -0.922 RESID 51 (E): H 8.140 8.140 8.785 -0.645 RESID 52 (F): N 120.500 120.500 119.475 1.025 RESID 52 (F): HA 4.515 4.515 4.918 -0.403 RESID 52 (F): CA 57.409 57.409 55.801 1.608 RESID 52 (F): CB 39.326 39.326 40.116 -0.790 RESID 52 (F): H 8.106 8.106 7.448 0.658 RESID 53 (Q): N 121.616 121.616 120.615 1.001 RESID 53 (Q): HA 4.212 4.212 4.614 -0.402 RESID 53 (Q): CA 55.345 55.345 55.340 0.005 RESID 53 (Q): CB 29.357 29.357 26.790 2.567 RESID 53 (Q): H 8.047 8.047 8.964 -0.917 RESID 54 (F): N 120.217 120.217 119.442 0.775 RESID 54 (F): HA 4.648 4.648 4.808 -0.160 RESID 54 (F): CA 56.824 56.824 58.326 -1.502 RESID 54 (F): CB 39.522 39.522 42.516 -2.994 RESID 54 (F): H 7.956 7.956 7.876 0.080 RESID 55 (L): N 123.391 123.391 120.369 3.022 RESID 55 (L): HA 4.386 4.386 4.908 -0.522 RESID 55 (L): CA 54.421 54.421 54.193 0.228 RESID 55 (L): CB 43.024 43.024 43.961 -0.937 RESID 55 (L): H 8.567 8.567 8.858 -0.291 RESID 56 (R): N 120.442 120.442 120.405 0.037 RESID 56 (R): HA 4.569 4.569 4.835 -0.266 RESID 56 (R): CA 54.553 54.553 54.966 -0.413 RESID 56 (R): CB 31.817 31.817 31.846 -0.029 RESID 56 (R): H 8.101 8.101 8.407 -0.306 RESID 57 (C): N 123.891 123.891 127.651 -3.760 RESID 57 (C): HA 3.953 3.953 4.230 -0.277 RESID 57 (C): CA 59.135 59.135 59.787 -0.652 RESID 57 (C): CB 31.290 31.290 28.167 3.123 RESID 57 (C): H 8.828 8.828 8.492 0.336 RESID 58 (Q): N 128.172 128.172 127.301 0.871 RESID 58 (Q): HA 4.121 4.121 4.076 0.045 RESID 58 (Q): CA 58.528 58.528 57.316 1.212 RESID 58 (Q): CB 29.950 29.950 27.774 2.176 RESID 58 (Q): H 9.222 9.222 8.362 0.860 RESID 59 (Q): N 121.709 121.709 115.026 6.683 RESID 59 (Q): HA 4.589 4.589 4.304 0.285 RESID 59 (Q): CA 57.609 57.609 57.545 0.064 RESID 59 (Q): CB 29.717 29.717 29.063 0.654 RESID 59 (Q): H 9.200 9.200 7.527 1.673 RESID 60 (C): N 119.482 119.482 117.462 2.020 RESID 60 (C): HA 4.794 4.794 4.689 0.105 RESID 60 (C): CA 59.458 59.458 59.458 0.000 RESID 60 (C): CB 32.179 32.179 27.945 4.234 RESID 60 (C): H 8.566 8.566 7.639 0.927 RESID 61 (Q): N 115.153 115.153 115.186 -0.033 RESID 61 (Q): HA 4.153 4.153 3.955 0.198 RESID 61 (Q): CA 57.979 57.979 56.905 1.074 RESID 61 (Q): CB 25.342 25.342 25.647 -0.305 RESID 61 (Q): H 7.672 7.672 8.504 -0.832 RESID 62 (A): N 124.669 124.669 119.212 5.457 RESID 62 (A): HA 4.437 4.437 4.643 -0.206 RESID 62 (A): CA 52.064 52.064 51.287 0.777 RESID 62 (A): CB 20.822 20.822 21.395 -0.573 RESID 62 (A): H 8.728 8.728 7.594 1.134 RESID 63 (E): N 119.649 119.649 118.948 0.701 RESID 63 (E): HA 4.037 4.037 4.239 -0.202 RESID 63 (E): CA 57.332 57.332 57.290 0.042 RESID 63 (E): CB 29.262 29.262 29.775 -0.513 RESID 63 (E): H 8.523 8.523 8.457 0.066 RESID 64 (A): N 128.762 128.762 129.122 -0.360 RESID 64 (A): HA 4.386 4.386 4.664 -0.278 RESID 64 (A): CA 50.354 50.354 51.077 -0.723 RESID 64 (A): CB 18.335 18.335 19.798 -1.463 RESID 64 (A): H 8.581 8.581 8.415 0.166 RESID 65 (K): N 122.223 122.223 124.699 -2.476 RESID 65 (K): HA 4.081 4.081 4.316 -0.235 RESID 65 (K): CA 57.055 57.055 58.766 -1.711 RESID 65 (K): CB 32.306 32.306 32.846 -0.540 RESID 65 (K): H 8.175 8.175 8.718 -0.543 RESID 66 (C): N 117.296 117.296 117.580 -0.284 RESID 66 (C): HA 4.692 4.692 4.802 -0.110 RESID 66 (C): CA 53.727 53.727 56.404 -2.677 RESID 66 (C): H 8.790 8.790 8.359 0.431 RESID 67 (P): HA 4.397 4.397 4.698 -0.301 RESID 67 (P): CA 62.829 62.829 62.742 0.086 RESID 67 (P): CB 31.785 31.785 32.260 -0.475 RESID 68 (K): N 121.724 121.724 120.933 0.791 RESID 68 (K): HA 4.285 4.285 4.739 -0.454 RESID 68 (K): CA 54.929 54.929 53.453 1.476 RESID 68 (K): CB 33.327 33.327 35.181 -1.854 RESID 68 (K): H 8.662 8.662 8.154 0.508 RESID 69 (L): N 125.851 125.851 124.149 1.702 RESID 69 (L): HA 4.474 4.474 5.028 -0.554 RESID 69 (L): CA 54.454 54.454 53.353 1.101 RESID 69 (L): CB 41.720 41.720 40.954 0.766 RESID 69 (L): H 8.320 8.320 8.608 -0.288 RESID 70 (L): N 128.488 128.488 126.241 2.247 RESID 70 (L): HA 4.648 4.648 4.226 0.422 RESID 70 (L): CA 53.127 53.127 54.882 -1.755 RESID 70 (L): CB 42.832 42.832 41.541 1.291 RESID 70 (L): H 8.677 8.677 7.883 0.794 RESID 71 (P): HA 4.276 4.276 4.370 -0.094 RESID 71 (P): CA 64.790 64.790 64.573 0.217 RESID 71 (P): CB 31.460 31.460 31.519 -0.059 RESID 72 (C): N 112.135 112.135 115.378 -3.243 RESID 72 (C): HA 4.274 4.274 4.579 -0.305 RESID 72 (C): CA 57.194 57.194 58.131 -0.937 RESID 72 (C): CB 31.085 31.085 25.967 5.118 RESID 72 (C): H 7.204 7.204 7.786 -0.582 RESID 73 (L): N 114.341 114.341 116.709 -2.368 RESID 73 (L): HA 3.868 3.868 3.970 -0.102 RESID 73 (L): CA 56.500 56.500 55.340 1.160 RESID 73 (L): CB 37.671 37.671 38.822 -1.151 RESID 73 (L): H 8.043 8.043 7.368 0.675 RESID 74 (H): N 120.386 120.386 117.911 2.475 RESID 74 (H): HA 4.990 4.990 5.180 -0.190 RESID 74 (H): CA 58.672 58.672 54.073 4.599 RESID 74 (H): CB 31.354 31.354 31.773 -0.418 RESID 74 (H): H 7.831 7.831 7.540 0.290 RESID 75 (T): N 118.963 118.963 117.429 1.534 RESID 75 (T): HA 4.730 4.730 4.620 0.110 RESID 75 (T): CA 62.185 62.185 62.345 -0.160 RESID 75 (T): CB 69.640 69.640 69.871 -0.231 RESID 75 (T): H 8.889 8.889 8.337 0.552 RESID 76 (L): N 128.330 128.330 127.627 0.703 RESID 76 (L): HA 5.933 5.933 4.872 1.061 RESID 76 (L): CA 51.509 51.509 53.074 -1.565 RESID 76 (L): CB 46.194 46.194 46.960 -0.766 RESID 76 (L): H 8.767 8.767 8.117 0.650 RESID 77 (C): N 119.360 119.360 117.311 2.049 RESID 77 (C): HA 4.732 4.732 4.983 -0.251 RESID 77 (C): CA 56.870 56.870 56.416 0.454 RESID 77 (C): CB 31.698 31.698 29.491 2.207 RESID 77 (C): H 9.510 9.510 8.444 1.066 RESID 78 (S): N 114.841 114.841 117.732 -2.891 RESID 78 (S): HA 4.037 4.037 4.140 -0.103 RESID 78 (S): CA 61.756 61.756 62.152 -0.396 RESID 78 (S): CB 62.254 62.254 62.908 -0.654 RESID 78 (S): H 8.593 8.593 8.677 -0.084 RESID 79 (G): N 111.904 111.904 109.258 2.646 RESID 79 (G): CA 46.777 46.777 47.022 -0.245 RESID 79 (G): H 8.391 8.391 8.811 -0.420 RESID 80 (C): N 126.807 126.807 119.627 7.180 RESID 80 (C): HA 3.954 3.954 4.250 -0.296 RESID 80 (C): CA 65.189 65.189 62.353 2.836 RESID 80 (C): CB 28.846 28.846 26.142 2.704 RESID 80 (C): H 9.039 9.039 7.833 1.206 RESID 81 (L): N 120.440 120.440 121.322 -0.882 RESID 81 (L): HA 4.132 4.132 4.078 0.054 RESID 81 (L): CA 57.443 57.443 58.011 -0.568 RESID 81 (L): CB 41.782 41.782 41.089 0.693 RESID 81 (L): H 8.109 8.109 8.035 0.074 RESID 82 (E): N 120.149 120.149 119.329 0.820 RESID 82 (E): HA 4.037 4.037 4.124 -0.087 RESID 82 (E): CA 59.319 59.319 59.244 0.075 RESID 82 (E): CB 28.927 28.927 29.876 -0.949 RESID 82 (E): H 8.432 8.432 7.911 0.521 RESID 83 (A): N 120.334 120.334 123.699 -3.365 RESID 83 (A): HA 4.299 4.299 4.193 0.106 RESID 83 (A): CA 53.543 53.543 54.834 -1.290 RESID 83 (A): CB 18.334 18.334 18.722 -0.388 RESID 83 (A): H 7.715 7.715 8.083 -0.368 RESID 84 (S): N 112.368 112.368 114.382 -2.014 RESID 84 (S): HA 4.494 4.494 4.413 0.081 RESID 84 (S): CA 58.210 58.210 57.837 0.373 RESID 84 (S): CB 63.837 63.837 63.396 0.441 RESID 84 (S): H 7.570 7.570 7.846 -0.276 RESID 85 (G): N 110.612 110.612 111.099 -0.487 RESID 85 (G): CA 46.841 46.841 46.234 0.607 RESID 85 (G): H 7.955 7.955 7.480 0.475 RESID 86 (M): N 113.856 113.856 113.173 0.683 RESID 86 (M): HA 3.804 3.804 3.963 -0.159 RESID 86 (M): CA 55.160 55.160 56.300 -1.140 RESID 86 (M): CB 28.494 28.494 29.412 -0.918 RESID 86 (M): H 8.489 8.489 8.168 0.321 RESID 87 (Q): N 116.394 116.394 118.753 -2.359 RESID 87 (Q): HA 4.449 4.449 4.226 0.223 RESID 87 (Q): CA 53.404 53.404 57.312 -3.908 RESID 87 (Q): CB 30.964 30.964 30.054 0.910 RESID 87 (Q): H 7.188 7.188 8.044 -0.856 RESID 88 (C): N 124.484 124.484 119.578 4.906 RESID 88 (C): HA 4.300 4.300 4.864 -0.564 RESID 88 (C): CA 57.101 57.101 57.028 0.073 RESID 88 (C): CB 31.117 31.117 26.311 4.806 RESID 88 (C): H 8.616 8.616 8.671 -0.055 RESID 89 (P): HA 4.509 4.509 4.325 0.184 RESID 89 (P): CA 63.715 63.715 65.107 -1.392 RESID 89 (P): CB 31.717 31.717 31.985 -0.268 RESID 90 (I): N 123.484 123.484 116.813 6.671 RESID 90 (I): HA 3.783 3.783 3.703 0.080 RESID 90 (I): CA 62.878 62.878 60.642 2.236 RESID 90 (I): CB 37.483 37.483 35.573 1.910 RESID 90 (I): H 8.908 8.908 7.933 0.975 RESID 91 (C): N 120.890 120.890 117.223 3.667 RESID 91 (C): HA 4.517 4.517 4.252 0.265 RESID 91 (C): CA 60.891 60.891 60.283 0.608 RESID 91 (C): CB 31.244 31.244 25.911 5.333 RESID 91 (C): H 8.587 8.587 7.596 0.991 RESID 92 (Q): N 116.563 116.563 118.833 -2.270 RESID 92 (Q): HA 4.132 4.132 4.085 0.047 RESID 92 (Q): CA 56.824 56.824 57.665 -0.841 RESID 92 (Q): CB 27.216 27.216 29.009 -1.793 RESID 92 (Q): H 7.787 7.787 7.696 0.091 RESID 93 (A): N 125.273 125.273 120.735 4.538 RESID 93 (A): HA 4.561 4.561 4.763 -0.202 RESID 93 (A): CA 50.862 50.862 49.727 1.135 RESID 93 (A): CB 18.415 18.415 20.562 -2.147 RESID 93 (A): H 8.031 8.031 7.404 0.627 RESID 94 (P): HA 4.538 4.538 4.576 -0.038 RESID 94 (P): CA 62.513 62.513 62.539 -0.026 RESID 94 (P): CB 31.684 31.684 30.111 1.573 RESID 95 (W): N 121.986 121.986 124.701 -2.715 RESID 95 (W): HA 5.042 5.042 4.683 0.359 RESID 95 (W): CA 54.005 54.005 54.201 -0.196 RESID 95 (W): CB 28.846 28.846 28.014 0.832 RESID 95 (W): H 8.012 8.012 8.398 -0.386 RESID 96 (P): HA 4.490 4.490 4.147 0.343 RESID 96 (P): CA 62.900 62.900 62.653 0.247 RESID 96 (P): CB 31.550 31.550 31.498 0.052 RESID 97 (L): N 122.075 122.075 121.682 0.393 RESID 97 (L): HA 4.299 4.299 4.081 0.218 RESID 97 (L): CA 55.206 55.206 53.451 1.755 RESID 97 (L): CB 42.046 42.046 42.540 -0.494 RESID 97 (L): H 8.224 8.224 7.741 0.483 RESID 98 (G): N 110.020 110.020 105.990 4.030 RESID 98 (G): CA 45.085 45.085 45.783 -0.698 RESID 98 (G): H 8.444 8.444 8.540 -0.096 RESID 99 (A): N 123.511 123.511 122.855 0.656 RESID 99 (A): HA 4.299 4.299 3.920 0.379 RESID 99 (A): CA 52.249 52.249 52.930 -0.681 RESID 99 (A): CB 18.936 18.936 18.023 0.913 RESID 99 (A): H 8.176 8.176 8.218 -0.042 RESID 100 (D): N 119.098 119.098 119.317 -0.219 RESID 100 (D): HA 4.561 4.561 4.520 0.041 RESID 100 (D): CA 53.912 53.912 54.756 -0.844 RESID 100 (D): CB 40.580 40.580 40.446 0.134 RESID 100 (D): H 8.383 8.383 8.249 0.134 RESID 101 (T): N 116.696 116.696 117.196 -0.500 RESID 101 (T): HA 4.517 4.517 4.378 0.139 RESID 101 (T): CA 59.551 59.551 60.424 -0.873 RESID 101 (T): CB 69.589 69.589 68.817 0.772 RESID 101 (T): H 8.017 8.017 8.034 -0.017 RESID 102 (P): HA 4.336 4.336 4.346 -0.010 RESID 102 (P): CA 62.884 62.884 62.456 0.427 RESID 102 (P): CB 31.767 31.767 32.343 -0.576 RESID 103 (A): N 125.184 125.184 122.407 2.777 RESID 103 (A): HA 4.285 4.285 4.316 -0.031 RESID 103 (A): CA 52.017 52.017 51.421 0.596 RESID 103 (A): CB 18.974 18.974 19.939 -0.965 RESID 103 (A): H 8.333 8.333 8.123 0.210 N HA C CA CB H RESID 51 (E): 1.753 -0.386 ----- 0.564 -0.922 -0.645 RESID 52 (F): 1.025 -0.403 ----- 1.608 -0.790 0.658 RESID 53 (Q): 1.001 -0.402 ----- 0.005 2.567 -0.917 RESID 54 (F): 0.775 -0.160 ----- -1.502 -2.994 0.080 RESID 55 (L): 3.022 -0.522 ----- 0.228 -0.937 -0.291 RESID 56 (R): 0.037 -0.266 ----- -0.413 -0.029 -0.306 RESID 57 (C): -3.760 -0.277 ----- -0.652 3.123 0.336 RESID 58 (Q): 0.871 0.045 ----- 1.212 2.176 0.860 RESID 59 (Q): 6.683 0.285 ----- 0.064 0.654 1.673 RESID 60 (C): 2.020 0.105 ----- 0.000 4.234 0.927 RESID 61 (Q): -0.033 0.198 ----- 1.074 -0.305 -0.832 RESID 62 (A): 5.457 -0.206 ----- 0.777 -0.573 1.134 RESID 63 (E): 0.701 -0.202 ----- 0.042 -0.513 0.066 RESID 64 (A): -0.360 -0.278 ----- -0.723 -1.463 0.166 RESID 65 (K): -2.476 -0.235 ----- -1.711 -0.540 -0.543 RESID 66 (C): -0.284 -0.110 ----- -2.677 ----- 0.431 RESID 67 (P): ----- -0.301 ----- 0.086 -0.475 ----- RESID 68 (K): 0.791 -0.454 ----- 1.476 -1.854 0.508 RESID 69 (L): 1.702 -0.554 ----- 1.101 0.766 -0.288 RESID 70 (L): 2.247 0.422 ----- -1.755 1.291 0.794 RESID 71 (P): ----- -0.094 ----- 0.217 -0.059 ----- RESID 72 (C): -3.243 -0.305 ----- -0.937 5.118 -0.582 RESID 73 (L): -2.368 -0.102 ----- 1.160 -1.151 0.675 RESID 74 (H): 2.475 -0.190 ----- 4.599 -0.418 0.290 RESID 75 (T): 1.534 0.110 ----- -0.160 -0.231 0.552 RESID 76 (L): 0.703 1.061 ----- -1.565 -0.766 0.650 RESID 77 (C): 2.049 -0.251 ----- 0.454 2.207 1.066 RESID 78 (S): -2.891 -0.103 ----- -0.396 -0.654 -0.084 RESID 79 (G): 2.646 ----- ----- -0.245 ----- -0.420 RESID 80 (C): 7.180 -0.296 ----- 2.836 2.704 1.206 RESID 81 (L): -0.882 0.054 ----- -0.568 0.693 0.074 RESID 82 (E): 0.820 -0.087 ----- 0.075 -0.949 0.521 RESID 83 (A): -3.365 0.106 ----- -1.290 -0.388 -0.368 RESID 84 (S): -2.014 0.081 ----- 0.373 0.441 -0.276 RESID 85 (G): -0.487 ----- ----- 0.607 ----- 0.475 RESID 86 (M): 0.683 -0.159 ----- -1.140 -0.918 0.321 RESID 87 (Q): -2.359 0.223 ----- -3.908 0.910 -0.856 RESID 88 (C): 4.906 -0.564 ----- 0.073 4.806 -0.055 RESID 89 (P): ----- 0.184 ----- -1.392 -0.268 ----- RESID 90 (I): 6.671 0.080 ----- 2.236 1.910 0.975 RESID 91 (C): 3.667 0.265 ----- 0.608 5.333 0.991 RESID 92 (Q): -2.270 0.047 ----- -0.841 -1.793 0.091 RESID 93 (A): 4.538 -0.202 ----- 1.135 -2.147 0.627 RESID 94 (P): ----- -0.038 ----- -0.026 1.573 ----- RESID 95 (W): -2.715 0.359 ----- -0.196 0.832 -0.386 RESID 96 (P): ----- 0.343 ----- 0.247 0.052 ----- RESID 97 (L): 0.393 0.218 ----- 1.755 -0.494 0.483 RESID 98 (G): 4.030 ----- ----- -0.698 ----- -0.096 RESID 99 (A): 0.656 0.379 ----- -0.681 0.913 -0.042 RESID 100 (D): -0.219 0.041 ----- -0.844 0.134 0.134 RESID 101 (T): -0.500 0.139 ----- -0.873 0.772 -0.017 RESID 102 (P): ----- -0.010 ----- 0.427 -0.576 ----- RESID 103 (A): 2.777 -0.031 ----- 0.596 -0.965 0.210 DATA CS_STAT_INFO N RMS: 2.825 ppm Count: 48 Average Difference: -0.905 +/- 2.704 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 57 Average Difference: 0.038 +/- 0.314 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: 1.335 ppm Count: 54 Average Difference: -0.028 +/- 1.347 ppm DATA CS_STAT_INFO CB RMS: 1.897 ppm Count: 50 Average Difference: -0.350 +/- 1.883 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 48 Average Difference: -0.200 +/- 0.598 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 50 (E): N 120.583 120.583 121.731 -1.148 RESID 50 (E): HA 4.168 4.168 4.560 -0.392 RESID 50 (E): CA 56.824 56.824 55.913 0.911 RESID 50 (E): CB 29.718 29.718 30.580 -0.862 RESID 50 (E): H 8.300 8.300 8.593 -0.293 RESID 51 (E): N 121.142 121.142 120.560 0.582 RESID 51 (E): HA 4.124 4.124 4.519 -0.395 RESID 51 (E): CA 56.362 56.362 56.052 0.310 RESID 51 (E): CB 29.727 29.727 30.791 -1.063 RESID 51 (E): H 8.140 8.140 8.730 -0.591 RESID 52 (F): N 120.500 120.500 121.380 -0.880 RESID 52 (F): HA 4.515 4.515 4.775 -0.260 RESID 52 (F): CA 57.409 57.409 57.504 -0.095 RESID 52 (F): CB 39.326 39.326 40.257 -0.931 RESID 52 (F): H 8.106 8.106 8.470 -0.364 RESID 53 (Q): N 121.616 121.616 126.861 -5.245 RESID 53 (Q): HA 4.212 4.212 4.507 -0.295 RESID 53 (Q): CA 55.345 55.345 55.005 0.340 RESID 53 (Q): CB 29.357 29.357 27.025 2.332 RESID 53 (Q): H 8.047 8.047 8.655 -0.608 RESID 54 (F): N 120.217 120.217 120.747 -0.530 RESID 54 (F): HA 4.648 4.648 4.578 0.070 RESID 54 (F): CA 56.824 56.824 57.638 -0.814 RESID 54 (F): CB 39.522 39.522 42.208 -2.686 RESID 54 (F): H 7.956 7.956 7.695 0.261 RESID 55 (L): N 123.391 123.391 121.957 1.434 RESID 55 (L): HA 4.386 4.386 5.103 -0.717 RESID 55 (L): CA 54.421 54.421 53.110 1.311 RESID 55 (L): CB 43.024 43.024 45.914 -2.890 RESID 55 (L): H 8.567 8.567 8.788 -0.221 RESID 56 (R): N 120.442 120.442 121.620 -1.178 RESID 56 (R): HA 4.569 4.569 4.903 -0.334 RESID 56 (R): CA 54.553 54.553 54.522 0.031 RESID 56 (R): CB 31.817 31.817 30.961 0.856 RESID 56 (R): H 8.101 8.101 8.489 -0.388 RESID 57 (C): N 123.891 123.891 127.741 -3.850 RESID 57 (C): HA 3.953 3.953 4.272 -0.319 RESID 57 (C): CA 59.135 59.135 60.142 -1.007 RESID 57 (C): CB 31.290 31.290 28.453 2.837 RESID 57 (C): H 8.828 8.828 8.707 0.121 RESID 58 (Q): N 128.172 128.172 127.381 0.791 RESID 58 (Q): HA 4.121 4.121 3.945 0.176 RESID 58 (Q): CA 58.528 58.528 57.419 1.109 RESID 58 (Q): CB 29.950 29.950 28.003 1.947 RESID 58 (Q): H 9.222 9.222 8.428 0.794 RESID 59 (Q): N 121.709 121.709 115.285 6.424 RESID 59 (Q): HA 4.589 4.589 4.304 0.285 RESID 59 (Q): CA 57.609 57.609 57.606 0.003 RESID 59 (Q): CB 29.717 29.717 29.162 0.555 RESID 59 (Q): H 9.200 9.200 7.533 1.667 RESID 60 (C): N 119.482 119.482 117.491 1.991 RESID 60 (C): HA 4.794 4.794 4.699 0.095 RESID 60 (C): CA 59.458 59.458 59.475 -0.017 RESID 60 (C): CB 32.179 32.179 27.836 4.343 RESID 60 (C): H 8.566 8.566 7.659 0.907 RESID 61 (Q): N 115.153 115.153 114.676 0.477 RESID 61 (Q): HA 4.153 4.153 3.960 0.193 RESID 61 (Q): CA 57.979 57.979 56.869 1.110 RESID 61 (Q): CB 25.342 25.342 25.698 -0.356 RESID 61 (Q): H 7.672 7.672 8.470 -0.798 RESID 62 (A): N 124.669 124.669 119.306 5.363 RESID 62 (A): HA 4.437 4.437 4.660 -0.223 RESID 62 (A): CA 52.064 52.064 51.088 0.976 RESID 62 (A): CB 20.822 20.822 21.534 -0.712 RESID 62 (A): H 8.728 8.728 7.619 1.109 RESID 63 (E): N 119.649 119.649 118.931 0.718 RESID 63 (E): HA 4.037 4.037 4.262 -0.225 RESID 63 (E): CA 57.332 57.332 57.697 -0.365 RESID 63 (E): CB 29.262 29.262 30.144 -0.882 RESID 63 (E): H 8.523 8.523 8.563 -0.040 RESID 64 (A): N 128.762 128.762 129.422 -0.660 RESID 64 (A): HA 4.386 4.386 4.687 -0.301 RESID 64 (A): CA 50.354 50.354 50.750 -0.396 RESID 64 (A): CB 18.335 18.335 19.665 -1.330 RESID 64 (A): H 8.581 8.581 8.650 -0.069 RESID 65 (K): N 122.223 122.223 124.739 -2.516 RESID 65 (K): HA 4.081 4.081 4.168 -0.087 RESID 65 (K): CA 57.055 57.055 59.380 -2.325 RESID 65 (K): CB 32.306 32.306 32.896 -0.590 RESID 65 (K): H 8.175 8.175 8.678 -0.503 RESID 66 (C): N 117.296 117.296 117.927 -0.631 RESID 66 (C): HA 4.692 4.692 4.809 -0.117 RESID 66 (C): CA 53.727 53.727 55.947 -2.220 RESID 66 (C): H 8.790 8.790 8.000 0.790 RESID 67 (P): HA 4.397 4.397 4.501 -0.104 RESID 67 (P): CA 62.829 62.829 62.897 -0.068 RESID 67 (P): CB 31.785 31.785 32.653 -0.868 RESID 68 (K): N 121.724 121.724 118.019 3.705 RESID 68 (K): HA 4.285 4.285 4.656 -0.371 RESID 68 (K): CA 54.929 54.929 54.400 0.529 RESID 68 (K): CB 33.327 33.327 36.063 -2.736 RESID 68 (K): H 8.662 8.662 8.366 0.296 RESID 69 (L): N 125.851 125.851 124.599 1.252 RESID 69 (L): HA 4.474 4.474 4.941 -0.467 RESID 69 (L): CA 54.454 54.454 53.503 0.951 RESID 69 (L): CB 41.720 41.720 42.096 -0.376 RESID 69 (L): H 8.320 8.320 8.539 -0.219 RESID 70 (L): N 128.488 128.488 126.491 1.997 RESID 70 (L): HA 4.648 4.648 4.231 0.416 RESID 70 (L): CA 53.127 53.127 54.703 -1.576 RESID 70 (L): CB 42.832 42.832 41.529 1.304 RESID 70 (L): H 8.677 8.677 7.960 0.717 RESID 71 (P): HA 4.276 4.276 4.362 -0.086 RESID 71 (P): CA 64.790 64.790 64.599 0.191 RESID 71 (P): CB 31.460 31.460 31.533 -0.073 RESID 72 (C): N 112.135 112.135 115.798 -3.663 RESID 72 (C): HA 4.274 4.274 4.650 -0.376 RESID 72 (C): CA 57.194 57.194 57.779 -0.585 RESID 72 (C): CB 31.085 31.085 25.728 5.357 RESID 72 (C): H 7.204 7.204 7.787 -0.583 RESID 73 (L): N 114.341 114.341 115.456 -1.115 RESID 73 (L): HA 3.868 3.868 4.051 -0.183 RESID 73 (L): CA 56.500 56.500 55.345 1.155 RESID 73 (L): CB 37.671 37.671 39.667 -1.996 RESID 73 (L): H 8.043 8.043 7.376 0.667 RESID 74 (H): N 120.386 120.386 114.715 5.671 RESID 74 (H): HA 4.990 4.990 5.047 -0.057 RESID 74 (H): CA 58.672 58.672 53.819 4.853 RESID 74 (H): CB 31.354 31.354 31.511 -0.157 RESID 74 (H): H 7.831 7.831 7.691 0.140 RESID 75 (T): N 118.963 118.963 116.775 2.188 RESID 75 (T): HA 4.730 4.730 4.838 -0.108 RESID 75 (T): CA 62.185 62.185 62.335 -0.150 RESID 75 (T): CB 69.640 69.640 69.695 -0.055 RESID 75 (T): H 8.889 8.889 8.486 0.403 RESID 76 (L): N 128.330 128.330 126.688 1.642 RESID 76 (L): HA 5.933 5.933 4.990 0.943 RESID 76 (L): CA 51.509 51.509 52.976 -1.467 RESID 76 (L): CB 46.194 46.194 47.041 -0.847 RESID 76 (L): H 8.767 8.767 8.113 0.654 RESID 77 (C): N 119.360 119.360 116.911 2.449 RESID 77 (C): HA 4.732 4.732 4.951 -0.219 RESID 77 (C): CA 56.870 56.870 56.256 0.614 RESID 77 (C): CB 31.698 31.698 29.168 2.530 RESID 77 (C): H 9.510 9.510 8.343 1.167 RESID 78 (S): N 114.841 114.841 117.443 -2.602 RESID 78 (S): HA 4.037 4.037 4.151 -0.114 RESID 78 (S): CA 61.756 61.756 61.256 0.500 RESID 78 (S): CB 62.254 62.254 63.316 -1.062 RESID 78 (S): H 8.593 8.593 8.407 0.186 RESID 79 (G): N 111.904 111.904 108.505 3.399 RESID 79 (G): CA 46.777 46.777 46.738 0.039 RESID 79 (G): H 8.391 8.391 8.510 -0.119 RESID 80 (C): N 126.807 126.807 119.252 7.555 RESID 80 (C): HA 3.954 3.954 4.262 -0.308 RESID 80 (C): CA 65.189 65.189 62.184 3.006 RESID 80 (C): CB 28.846 28.846 26.103 2.743 RESID 80 (C): H 9.039 9.039 7.659 1.380 RESID 81 (L): N 120.440 120.440 121.470 -1.030 RESID 81 (L): HA 4.132 4.132 4.022 0.110 RESID 81 (L): CA 57.443 57.443 57.887 -0.444 RESID 81 (L): CB 41.782 41.782 40.846 0.936 RESID 81 (L): H 8.109 8.109 8.010 0.099 RESID 82 (E): N 120.149 120.149 119.367 0.782 RESID 82 (E): HA 4.037 4.037 4.117 -0.080 RESID 82 (E): CA 59.319 59.319 59.224 0.095 RESID 82 (E): CB 28.927 28.927 29.915 -0.988 RESID 82 (E): H 8.432 8.432 7.928 0.504 RESID 83 (A): N 120.334 120.334 123.306 -2.972 RESID 83 (A): HA 4.299 4.299 4.189 0.110 RESID 83 (A): CA 53.543 53.543 54.722 -1.179 RESID 83 (A): CB 18.334 18.334 18.631 -0.297 RESID 83 (A): H 7.715 7.715 8.098 -0.383 RESID 84 (S): N 112.368 112.368 113.333 -0.965 RESID 84 (S): HA 4.494 4.494 4.504 -0.010 RESID 84 (S): CA 58.210 58.210 57.733 0.477 RESID 84 (S): CB 63.837 63.837 63.264 0.573 RESID 84 (S): H 7.570 7.570 7.845 -0.275 RESID 85 (G): N 110.612 110.612 110.049 0.563 RESID 85 (G): CA 46.841 46.841 46.098 0.743 RESID 85 (G): H 7.955 7.955 7.500 0.455 RESID 86 (M): N 113.856 113.856 113.016 0.840 RESID 86 (M): HA 3.804 3.804 3.982 -0.178 RESID 86 (M): CA 55.160 55.160 56.297 -1.137 RESID 86 (M): CB 28.494 28.494 29.677 -1.183 RESID 86 (M): H 8.489 8.489 8.099 0.390 RESID 87 (Q): N 116.394 116.394 117.720 -1.326 RESID 87 (Q): HA 4.449 4.449 4.176 0.273 RESID 87 (Q): CA 53.404 53.404 57.540 -4.136 RESID 87 (Q): CB 30.964 30.964 29.791 1.173 RESID 87 (Q): H 7.188 7.188 7.741 -0.553 RESID 88 (C): N 124.484 124.484 119.464 5.020 RESID 88 (C): HA 4.300 4.300 5.027 -0.727 RESID 88 (C): CA 57.101 57.101 56.730 0.372 RESID 88 (C): CB 31.117 31.117 26.921 4.196 RESID 88 (C): H 8.616 8.616 8.725 -0.109 RESID 89 (P): HA 4.509 4.509 4.336 0.173 RESID 89 (P): CA 63.715 63.715 65.105 -1.390 RESID 89 (P): CB 31.717 31.717 32.337 -0.620 RESID 90 (I): N 123.484 123.484 116.499 6.985 RESID 90 (I): HA 3.783 3.783 3.745 0.038 RESID 90 (I): CA 62.878 62.878 60.633 2.245 RESID 90 (I): CB 37.483 37.483 35.527 1.956 RESID 90 (I): H 8.908 8.908 7.935 0.973 RESID 91 (C): N 120.890 120.890 117.116 3.774 RESID 91 (C): HA 4.517 4.517 4.320 0.197 RESID 91 (C): CA 60.891 60.891 59.986 0.905 RESID 91 (C): CB 31.244 31.244 25.761 5.483 RESID 91 (C): H 8.587 8.587 7.565 1.022 RESID 92 (Q): N 116.563 116.563 119.209 -2.646 RESID 92 (Q): HA 4.132 4.132 4.052 0.080 RESID 92 (Q): CA 56.824 56.824 57.773 -0.949 RESID 92 (Q): CB 27.216 27.216 29.079 -1.863 RESID 92 (Q): H 7.787 7.787 7.735 0.052 RESID 93 (A): N 125.273 125.273 120.250 5.023 RESID 93 (A): HA 4.561 4.561 4.767 -0.206 RESID 93 (A): CA 50.862 50.862 49.584 1.278 RESID 93 (A): CB 18.415 18.415 20.548 -2.133 RESID 93 (A): H 8.031 8.031 7.409 0.622 RESID 94 (P): HA 4.538 4.538 4.584 -0.046 RESID 94 (P): CA 62.513 62.513 62.541 -0.028 RESID 94 (P): CB 31.684 31.684 29.818 1.866 RESID 95 (W): N 121.986 121.986 125.106 -3.120 RESID 95 (W): HA 5.042 5.042 4.692 0.350 RESID 95 (W): CA 54.005 54.005 54.841 -0.836 RESID 95 (W): CB 28.846 28.846 27.927 0.919 RESID 95 (W): H 8.012 8.012 8.318 -0.306 RESID 96 (P): HA 4.490 4.490 4.177 0.313 RESID 96 (P): CA 62.900 62.900 62.625 0.275 RESID 96 (P): CB 31.550 31.550 31.943 -0.393 RESID 97 (L): N 122.075 122.075 118.533 3.542 RESID 97 (L): HA 4.299 4.299 4.140 0.159 RESID 97 (L): CA 55.206 55.206 53.607 1.599 RESID 97 (L): CB 42.046 42.046 43.104 -1.058 RESID 97 (L): H 8.224 8.224 7.546 0.678 RESID 98 (G): N 110.020 110.020 105.311 4.709 RESID 98 (G): CA 45.085 45.085 44.651 0.434 RESID 98 (G): H 8.444 8.444 8.831 -0.387 RESID 99 (A): N 123.511 123.511 123.016 0.495 RESID 99 (A): HA 4.299 4.299 4.477 -0.178 RESID 99 (A): CA 52.249 52.249 51.534 0.715 RESID 99 (A): CB 18.936 18.936 20.158 -1.222 RESID 99 (A): H 8.176 8.176 7.742 0.434 RESID 100 (D): N 119.098 119.098 123.842 -4.744 RESID 100 (D): HA 4.561 4.561 4.936 -0.375 RESID 100 (D): CA 53.912 53.912 53.776 0.136 RESID 100 (D): CB 40.580 40.580 41.569 -0.989 RESID 100 (D): H 8.383 8.383 8.432 -0.049 RESID 101 (T): N 116.696 116.696 115.618 1.078 RESID 101 (T): HA 4.517 4.517 4.709 -0.192 RESID 101 (T): CA 59.551 59.551 59.827 -0.276 RESID 101 (T): CB 69.589 69.589 69.117 0.472 RESID 101 (T): H 8.017 8.017 8.352 -0.335 RESID 102 (P): HA 4.336 4.336 4.532 -0.196 RESID 102 (P): CA 62.884 62.884 62.412 0.472 RESID 102 (P): CB 31.767 31.767 32.717 -0.950 RESID 103 (A): N 125.184 125.184 123.997 1.187 RESID 103 (A): HA 4.285 4.285 4.377 -0.092 RESID 103 (A): CA 52.017 52.017 51.374 0.643 RESID 103 (A): CB 18.974 18.974 19.804 -0.830 RESID 103 (A): H 8.333 8.333 8.209 0.124 N HA C CA CB H RESID 51 (E): 0.582 -0.395 ----- 0.310 -1.063 -0.591 RESID 52 (F): -0.880 -0.260 ----- -0.095 -0.931 -0.364 RESID 53 (Q): -5.245 -0.295 ----- 0.340 2.332 -0.608 RESID 54 (F): -0.530 0.070 ----- -0.814 -2.686 0.261 RESID 55 (L): 1.434 -0.717 ----- 1.311 -2.890 -0.221 RESID 56 (R): -1.178 -0.334 ----- 0.031 0.856 -0.388 RESID 57 (C): -3.850 -0.319 ----- -1.007 2.837 0.121 RESID 58 (Q): 0.791 0.176 ----- 1.109 1.947 0.794 RESID 59 (Q): 6.424 0.285 ----- 0.003 0.555 1.667 RESID 60 (C): 1.991 0.095 ----- -0.017 4.343 0.907 RESID 61 (Q): 0.477 0.193 ----- 1.110 -0.356 -0.798 RESID 62 (A): 5.363 -0.223 ----- 0.976 -0.712 1.109 RESID 63 (E): 0.718 -0.225 ----- -0.365 -0.882 -0.040 RESID 64 (A): -0.660 -0.301 ----- -0.396 -1.330 -0.069 RESID 65 (K): -2.516 -0.087 ----- -2.325 -0.590 -0.503 RESID 66 (C): -0.631 -0.117 ----- -2.220 ----- 0.790 RESID 67 (P): ----- -0.104 ----- -0.068 -0.868 ----- RESID 68 (K): 3.705 -0.371 ----- 0.529 -2.736 0.296 RESID 69 (L): 1.252 -0.467 ----- 0.951 -0.376 -0.219 RESID 70 (L): 1.997 0.416 ----- -1.576 1.304 0.717 RESID 71 (P): ----- -0.086 ----- 0.191 -0.073 ----- RESID 72 (C): -3.663 -0.376 ----- -0.585 5.357 -0.583 RESID 73 (L): -1.115 -0.183 ----- 1.155 -1.996 0.667 RESID 74 (H): 5.671 -0.057 ----- 4.853 -0.157 0.140 RESID 75 (T): 2.188 -0.108 ----- -0.150 -0.055 0.403 RESID 76 (L): 1.642 0.943 ----- -1.467 -0.847 0.654 RESID 77 (C): 2.449 -0.219 ----- 0.614 2.530 1.167 RESID 78 (S): -2.602 -0.114 ----- 0.500 -1.062 0.186 RESID 79 (G): 3.399 ----- ----- 0.039 ----- -0.119 RESID 80 (C): 7.555 -0.308 ----- 3.006 2.743 1.380 RESID 81 (L): -1.030 0.110 ----- -0.444 0.936 0.099 RESID 82 (E): 0.782 -0.080 ----- 0.095 -0.988 0.504 RESID 83 (A): -2.972 0.110 ----- -1.179 -0.297 -0.383 RESID 84 (S): -0.965 -0.010 ----- 0.477 0.573 -0.275 RESID 85 (G): 0.563 ----- ----- 0.743 ----- 0.455 RESID 86 (M): 0.840 -0.178 ----- -1.137 -1.183 0.390 RESID 87 (Q): -1.326 0.273 ----- -4.136 1.173 -0.553 RESID 88 (C): 5.020 -0.727 ----- 0.372 4.196 -0.109 RESID 89 (P): ----- 0.173 ----- -1.390 -0.620 ----- RESID 90 (I): 6.985 0.038 ----- 2.245 1.956 0.973 RESID 91 (C): 3.774 0.197 ----- 0.905 5.483 1.022 RESID 92 (Q): -2.646 0.080 ----- -0.949 -1.863 0.052 RESID 93 (A): 5.023 -0.206 ----- 1.278 -2.133 0.622 RESID 94 (P): ----- -0.046 ----- -0.028 1.866 ----- RESID 95 (W): -3.120 0.350 ----- -0.836 0.919 -0.306 RESID 96 (P): ----- 0.313 ----- 0.275 -0.393 ----- RESID 97 (L): 3.542 0.159 ----- 1.599 -1.058 0.678 RESID 98 (G): 4.709 ----- ----- 0.434 ----- -0.387 RESID 99 (A): 0.495 -0.178 ----- 0.715 -1.222 0.434 RESID 100 (D): -4.744 -0.375 ----- 0.136 -0.989 -0.049 RESID 101 (T): 1.078 -0.192 ----- -0.276 0.472 -0.335 RESID 102 (P): ----- -0.196 ----- 0.472 -0.950 ----- RESID 103 (A): 1.187 -0.092 ----- 0.643 -0.830 0.124 DATA CS_STAT_INFO N RMS: 3.197 ppm Count: 48 Average Difference: -0.850 +/- 3.114 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 57 Average Difference: 0.047 +/- 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: 1.328 ppm Count: 54 Average Difference: -0.127 +/- 1.335 ppm DATA CS_STAT_INFO CB RMS: 1.962 ppm Count: 50 Average Difference: -0.188 +/- 1.972 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 48 Average Difference: -0.196 +/- 0.588 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 50 (E): N 120.583 120.583 122.792 -2.209 RESID 50 (E): HA 4.168 4.168 4.605 -0.437 RESID 50 (E): CA 56.824 56.824 55.712 1.112 RESID 50 (E): CB 29.718 29.718 30.848 -1.130 RESID 50 (E): H 8.300 8.300 8.483 -0.183 RESID 51 (E): N 121.142 121.142 121.306 -0.164 RESID 51 (E): HA 4.124 4.124 4.624 -0.500 RESID 51 (E): CA 56.362 56.362 55.565 0.797 RESID 51 (E): CB 29.727 29.727 30.963 -1.236 RESID 51 (E): H 8.140 8.140 8.584 -0.444 RESID 52 (F): N 120.500 120.500 123.490 -2.990 RESID 52 (F): HA 4.515 4.515 4.397 0.118 RESID 52 (F): CA 57.409 57.409 58.848 -1.439 RESID 52 (F): CB 39.326 39.326 40.072 -0.746 RESID 52 (F): H 8.106 8.106 8.895 -0.789 RESID 53 (Q): N 121.616 121.616 127.005 -5.389 RESID 53 (Q): HA 4.212 4.212 4.715 -0.503 RESID 53 (Q): CA 55.345 55.345 55.108 0.237 RESID 53 (Q): CB 29.357 29.357 27.725 1.632 RESID 53 (Q): H 8.047 8.047 8.743 -0.696 RESID 54 (F): N 120.217 120.217 119.040 1.177 RESID 54 (F): HA 4.648 4.648 5.051 -0.403 RESID 54 (F): CA 56.824 56.824 56.191 0.633 RESID 54 (F): CB 39.522 39.522 40.220 -0.698 RESID 54 (F): H 7.956 7.956 8.095 -0.139 RESID 55 (L): N 123.391 123.391 123.201 0.190 RESID 55 (L): HA 4.386 4.386 4.493 -0.107 RESID 55 (L): CA 54.421 54.421 53.766 0.655 RESID 55 (L): CB 43.024 43.024 42.769 0.255 RESID 55 (L): H 8.567 8.567 8.671 -0.104 RESID 56 (R): N 120.442 120.442 119.113 1.329 RESID 56 (R): HA 4.569 4.569 4.580 -0.011 RESID 56 (R): CA 54.553 54.553 55.046 -0.493 RESID 56 (R): CB 31.817 31.817 31.401 0.416 RESID 56 (R): H 8.101 8.101 8.057 0.044 RESID 57 (C): N 123.891 123.891 127.370 -3.479 RESID 57 (C): HA 3.953 3.953 4.323 -0.370 RESID 57 (C): CA 59.135 59.135 59.807 -0.673 RESID 57 (C): CB 31.290 31.290 28.295 2.995 RESID 57 (C): H 8.828 8.828 8.479 0.349 RESID 58 (Q): N 128.172 128.172 127.159 1.013 RESID 58 (Q): HA 4.121 4.121 4.086 0.035 RESID 58 (Q): CA 58.528 58.528 57.528 1.000 RESID 58 (Q): CB 29.950 29.950 27.906 2.044 RESID 58 (Q): H 9.222 9.222 8.387 0.835 RESID 59 (Q): N 121.709 121.709 115.559 6.150 RESID 59 (Q): HA 4.589 4.589 4.324 0.265 RESID 59 (Q): CA 57.609 57.609 57.599 0.011 RESID 59 (Q): CB 29.717 29.717 29.091 0.626 RESID 59 (Q): H 9.200 9.200 7.479 1.721 RESID 60 (C): N 119.482 119.482 117.443 2.039 RESID 60 (C): HA 4.794 4.794 4.689 0.105 RESID 60 (C): CA 59.458 59.458 59.497 -0.039 RESID 60 (C): CB 32.179 32.179 27.893 4.285 RESID 60 (C): H 8.566 8.566 7.651 0.915 RESID 61 (Q): N 115.153 115.153 114.859 0.294 RESID 61 (Q): HA 4.153 4.153 3.925 0.228 RESID 61 (Q): CA 57.979 57.979 56.590 1.389 RESID 61 (Q): CB 25.342 25.342 25.545 -0.203 RESID 61 (Q): H 7.672 7.672 8.492 -0.820 RESID 62 (A): N 124.669 124.669 119.903 4.766 RESID 62 (A): HA 4.437 4.437 4.597 -0.160 RESID 62 (A): CA 52.064 52.064 51.075 0.988 RESID 62 (A): CB 20.822 20.822 21.401 -0.579 RESID 62 (A): H 8.728 8.728 7.550 1.178 RESID 63 (E): N 119.649 119.649 118.894 0.755 RESID 63 (E): HA 4.037 4.037 4.314 -0.277 RESID 63 (E): CA 57.332 57.332 57.593 -0.261 RESID 63 (E): CB 29.262 29.262 29.987 -0.725 RESID 63 (E): H 8.523 8.523 8.531 -0.008 RESID 64 (A): N 128.762 128.762 128.676 0.086 RESID 64 (A): HA 4.386 4.386 4.671 -0.285 RESID 64 (A): CA 50.354 50.354 50.916 -0.562 RESID 64 (A): CB 18.335 18.335 19.689 -1.355 RESID 64 (A): H 8.581 8.581 8.496 0.085 RESID 65 (K): N 122.223 122.223 124.455 -2.232 RESID 65 (K): HA 4.081 4.081 4.188 -0.107 RESID 65 (K): CA 57.055 57.055 59.114 -2.059 RESID 65 (K): CB 32.306 32.306 32.862 -0.556 RESID 65 (K): H 8.175 8.175 8.625 -0.450 RESID 66 (C): N 117.296 117.296 117.078 0.218 RESID 66 (C): HA 4.692 4.692 4.785 -0.093 RESID 66 (C): CA 53.727 53.727 56.263 -2.536 RESID 66 (C): H 8.790 8.790 8.248 0.542 RESID 67 (P): HA 4.397 4.397 4.608 -0.211 RESID 67 (P): CA 62.829 62.829 62.539 0.289 RESID 67 (P): CB 31.785 31.785 32.610 -0.825 RESID 68 (K): N 121.724 121.724 120.315 1.409 RESID 68 (K): HA 4.285 4.285 4.668 -0.383 RESID 68 (K): CA 54.929 54.929 54.772 0.157 RESID 68 (K): CB 33.327 33.327 36.222 -2.895 RESID 68 (K): H 8.662 8.662 8.296 0.366 RESID 69 (L): N 125.851 125.851 123.372 2.479 RESID 69 (L): HA 4.474 4.474 4.997 -0.523 RESID 69 (L): CA 54.454 54.454 53.603 0.851 RESID 69 (L): CB 41.720 41.720 41.367 0.353 RESID 69 (L): H 8.320 8.320 8.588 -0.268 RESID 70 (L): N 128.488 128.488 125.281 3.207 RESID 70 (L): HA 4.648 4.648 4.185 0.463 RESID 70 (L): CA 53.127 53.127 54.911 -1.784 RESID 70 (L): CB 42.832 42.832 41.661 1.171 RESID 70 (L): H 8.677 8.677 7.790 0.887 RESID 71 (P): HA 4.276 4.276 4.363 -0.087 RESID 71 (P): CA 64.790 64.790 64.576 0.214 RESID 71 (P): CB 31.460 31.460 31.543 -0.083 RESID 72 (C): N 112.135 112.135 115.918 -3.783 RESID 72 (C): HA 4.274 4.274 4.661 -0.387 RESID 72 (C): CA 57.194 57.194 57.683 -0.489 RESID 72 (C): CB 31.085 31.085 25.798 5.287 RESID 72 (C): H 7.204 7.204 7.760 -0.556 RESID 73 (L): N 114.341 114.341 116.032 -1.691 RESID 73 (L): HA 3.868 3.868 4.000 -0.132 RESID 73 (L): CA 56.500 56.500 55.243 1.257 RESID 73 (L): CB 37.671 37.671 39.321 -1.650 RESID 73 (L): H 8.043 8.043 7.461 0.582 RESID 74 (H): N 120.386 120.386 116.733 3.653 RESID 74 (H): HA 4.990 4.990 4.907 0.083 RESID 74 (H): CA 58.672 58.672 53.850 4.822 RESID 74 (H): CB 31.354 31.354 31.909 -0.555 RESID 74 (H): H 7.831 7.831 7.556 0.275 RESID 75 (T): N 118.963 118.963 117.492 1.471 RESID 75 (T): HA 4.730 4.730 4.582 0.148 RESID 75 (T): CA 62.185 62.185 62.303 -0.118 RESID 75 (T): CB 69.640 69.640 69.645 -0.005 RESID 75 (T): H 8.889 8.889 8.275 0.614 RESID 76 (L): N 128.330 128.330 127.565 0.765 RESID 76 (L): HA 5.933 5.933 4.872 1.061 RESID 76 (L): CA 51.509 51.509 53.023 -1.514 RESID 76 (L): CB 46.194 46.194 46.740 -0.547 RESID 76 (L): H 8.767 8.767 8.080 0.687 RESID 77 (C): N 119.360 119.360 116.279 3.081 RESID 77 (C): HA 4.732 4.732 4.942 -0.210 RESID 77 (C): CA 56.870 56.870 56.578 0.291 RESID 77 (C): CB 31.698 31.698 29.537 2.161 RESID 77 (C): H 9.510 9.510 8.329 1.181 RESID 78 (S): N 114.841 114.841 118.186 -3.345 RESID 78 (S): HA 4.037 4.037 4.077 -0.040 RESID 78 (S): CA 61.756 61.756 61.699 0.057 RESID 78 (S): CB 62.254 62.254 63.017 -0.763 RESID 78 (S): H 8.593 8.593 8.679 -0.086 RESID 79 (G): N 111.904 111.904 108.867 3.037 RESID 79 (G): CA 46.777 46.777 46.991 -0.214 RESID 79 (G): H 8.391 8.391 8.775 -0.384 RESID 80 (C): N 126.807 126.807 119.505 7.302 RESID 80 (C): HA 3.954 3.954 4.269 -0.315 RESID 80 (C): CA 65.189 65.189 62.180 3.009 RESID 80 (C): CB 28.846 28.846 26.107 2.740 RESID 80 (C): H 9.039 9.039 7.853 1.186 RESID 81 (L): N 120.440 120.440 121.492 -1.052 RESID 81 (L): HA 4.132 4.132 4.035 0.097 RESID 81 (L): CA 57.443 57.443 57.819 -0.376 RESID 81 (L): CB 41.782 41.782 40.756 1.026 RESID 81 (L): H 8.109 8.109 8.029 0.080 RESID 82 (E): N 120.149 120.149 119.449 0.700 RESID 82 (E): HA 4.037 4.037 4.123 -0.086 RESID 82 (E): CA 59.319 59.319 59.272 0.047 RESID 82 (E): CB 28.927 28.927 29.873 -0.946 RESID 82 (E): H 8.432 8.432 7.980 0.452 RESID 83 (A): N 120.334 120.334 123.207 -2.873 RESID 83 (A): HA 4.299 4.299 4.195 0.104 RESID 83 (A): CA 53.543 53.543 54.708 -1.165 RESID 83 (A): CB 18.334 18.334 18.617 -0.283 RESID 83 (A): H 7.715 7.715 8.079 -0.364 RESID 84 (S): N 112.368 112.368 113.369 -1.001 RESID 84 (S): HA 4.494 4.494 4.506 -0.012 RESID 84 (S): CA 58.210 58.210 57.477 0.733 RESID 84 (S): CB 63.837 63.837 63.208 0.629 RESID 84 (S): H 7.570 7.570 7.871 -0.301 RESID 85 (G): N 110.612 110.612 109.791 0.821 RESID 85 (G): CA 46.841 46.841 46.064 0.777 RESID 85 (G): H 7.955 7.955 7.491 0.464 RESID 86 (M): N 113.856 113.856 113.245 0.611 RESID 86 (M): HA 3.804 3.804 3.959 -0.155 RESID 86 (M): CA 55.160 55.160 56.199 -1.039 RESID 86 (M): CB 28.494 28.494 29.925 -1.431 RESID 86 (M): H 8.489 8.489 8.218 0.271 RESID 87 (Q): N 116.394 116.394 117.498 -1.104 RESID 87 (Q): HA 4.449 4.449 4.179 0.270 RESID 87 (Q): CA 53.404 53.404 57.677 -4.273 RESID 87 (Q): CB 30.964 30.964 29.898 1.066 RESID 87 (Q): H 7.188 7.188 7.691 -0.503 RESID 88 (C): N 124.484 124.484 119.377 5.107 RESID 88 (C): HA 4.300 4.300 4.994 -0.694 RESID 88 (C): CA 57.101 57.101 56.663 0.439 RESID 88 (C): CB 31.117 31.117 26.680 4.437 RESID 88 (C): H 8.616 8.616 8.660 -0.044 RESID 89 (P): HA 4.509 4.509 4.429 0.080 RESID 89 (P): CA 63.715 63.715 65.037 -1.323 RESID 89 (P): CB 31.717 31.717 32.281 -0.564 RESID 90 (I): N 123.484 123.484 116.309 7.175 RESID 90 (I): HA 3.783 3.783 3.726 0.057 RESID 90 (I): CA 62.878 62.878 60.498 2.380 RESID 90 (I): CB 37.483 37.483 35.439 2.044 RESID 90 (I): H 8.908 8.908 7.908 1.000 RESID 91 (C): N 120.890 120.890 117.053 3.837 RESID 91 (C): HA 4.517 4.517 4.370 0.147 RESID 91 (C): CA 60.891 60.891 59.546 1.345 RESID 91 (C): CB 31.244 31.244 25.711 5.533 RESID 91 (C): H 8.587 8.587 7.498 1.089 RESID 92 (Q): N 116.563 116.563 119.180 -2.617 RESID 92 (Q): HA 4.132 4.132 4.038 0.094 RESID 92 (Q): CA 56.824 56.824 57.634 -0.810 RESID 92 (Q): CB 27.216 27.216 28.920 -1.704 RESID 92 (Q): H 7.787 7.787 7.704 0.083 RESID 93 (A): N 125.273 125.273 120.343 4.930 RESID 93 (A): HA 4.561 4.561 4.758 -0.197 RESID 93 (A): CA 50.862 50.862 49.555 1.307 RESID 93 (A): CB 18.415 18.415 20.454 -2.039 RESID 93 (A): H 8.031 8.031 7.384 0.647 RESID 94 (P): HA 4.538 4.538 4.578 -0.040 RESID 94 (P): CA 62.513 62.513 62.606 -0.093 RESID 94 (P): CB 31.684 31.684 29.892 1.792 RESID 95 (W): N 121.986 121.986 125.412 -3.426 RESID 95 (W): HA 5.042 5.042 4.801 0.241 RESID 95 (W): CA 54.005 54.005 54.170 -0.165 RESID 95 (W): CB 28.846 28.846 28.215 0.631 RESID 95 (W): H 8.012 8.012 8.380 -0.368 RESID 96 (P): HA 4.490 4.490 4.096 0.394 RESID 96 (P): CA 62.900 62.900 62.259 0.641 RESID 96 (P): CB 31.550 31.550 31.499 0.051 RESID 97 (L): N 122.075 122.075 124.190 -2.115 RESID 97 (L): HA 4.299 4.299 3.933 0.366 RESID 97 (L): CA 55.206 55.206 55.628 -0.422 RESID 97 (L): CB 42.046 42.046 42.551 -0.505 RESID 97 (L): H 8.224 8.224 8.006 0.218 RESID 98 (G): N 110.020 110.020 107.588 2.432 RESID 98 (G): CA 45.085 45.085 44.461 0.624 RESID 98 (G): H 8.444 8.444 8.380 0.064 RESID 99 (A): N 123.511 123.511 124.929 -1.418 RESID 99 (A): HA 4.299 4.299 4.333 -0.034 RESID 99 (A): CA 52.249 52.249 51.753 0.496 RESID 99 (A): CB 18.936 18.936 20.121 -1.185 RESID 99 (A): H 8.176 8.176 8.114 0.062 RESID 100 (D): N 119.098 119.098 122.279 -3.181 RESID 100 (D): HA 4.561 4.561 4.582 -0.021 RESID 100 (D): CA 53.912 53.912 55.051 -1.139 RESID 100 (D): CB 40.580 40.580 39.929 0.651 RESID 100 (D): H 8.383 8.383 8.409 -0.026 RESID 101 (T): N 116.696 116.696 118.822 -2.126 RESID 101 (T): HA 4.517 4.517 4.636 -0.119 RESID 101 (T): CA 59.551 59.551 59.742 -0.191 RESID 101 (T): CB 69.589 69.589 69.916 -0.327 RESID 101 (T): H 8.017 8.017 7.837 0.180 RESID 102 (P): HA 4.336 4.336 4.507 -0.171 RESID 102 (P): CA 62.884 62.884 62.484 0.400 RESID 102 (P): CB 31.767 31.767 32.349 -0.582 RESID 103 (A): N 125.184 125.184 124.218 0.966 RESID 103 (A): HA 4.285 4.285 4.296 -0.011 RESID 103 (A): CA 52.017 52.017 51.725 0.292 RESID 103 (A): CB 18.974 18.974 19.396 -0.422 RESID 103 (A): H 8.333 8.333 8.115 0.218 N HA C CA CB H RESID 51 (E): -0.164 -0.500 ----- 0.797 -1.236 -0.444 RESID 52 (F): -2.990 0.118 ----- -1.439 -0.746 -0.789 RESID 53 (Q): -5.389 -0.503 ----- 0.237 1.632 -0.696 RESID 54 (F): 1.177 -0.403 ----- 0.633 -0.698 -0.139 RESID 55 (L): 0.190 -0.107 ----- 0.655 0.255 -0.104 RESID 56 (R): 1.329 -0.011 ----- -0.493 0.416 0.044 RESID 57 (C): -3.479 -0.370 ----- -0.673 2.995 0.349 RESID 58 (Q): 1.013 0.035 ----- 1.000 2.044 0.835 RESID 59 (Q): 6.150 0.265 ----- 0.011 0.626 1.721 RESID 60 (C): 2.039 0.105 ----- -0.039 4.285 0.915 RESID 61 (Q): 0.294 0.228 ----- 1.389 -0.203 -0.820 RESID 62 (A): 4.766 -0.160 ----- 0.988 -0.579 1.178 RESID 63 (E): 0.755 -0.277 ----- -0.261 -0.725 -0.008 RESID 64 (A): 0.086 -0.285 ----- -0.562 -1.355 0.085 RESID 65 (K): -2.232 -0.107 ----- -2.059 -0.556 -0.450 RESID 66 (C): 0.218 -0.093 ----- -2.536 ----- 0.542 RESID 67 (P): ----- -0.211 ----- 0.289 -0.825 ----- RESID 68 (K): 1.409 -0.383 ----- 0.157 -2.895 0.366 RESID 69 (L): 2.479 -0.523 ----- 0.851 0.353 -0.268 RESID 70 (L): 3.207 0.463 ----- -1.784 1.171 0.887 RESID 71 (P): ----- -0.087 ----- 0.214 -0.083 ----- RESID 72 (C): -3.783 -0.387 ----- -0.489 5.287 -0.556 RESID 73 (L): -1.691 -0.132 ----- 1.257 -1.650 0.582 RESID 74 (H): 3.653 0.083 ----- 4.822 -0.555 0.275 RESID 75 (T): 1.471 0.148 ----- -0.118 -0.005 0.614 RESID 76 (L): 0.765 1.061 ----- -1.514 -0.547 0.687 RESID 77 (C): 3.081 -0.210 ----- 0.291 2.161 1.181 RESID 78 (S): -3.345 -0.040 ----- 0.057 -0.763 -0.086 RESID 79 (G): 3.037 ----- ----- -0.214 ----- -0.384 RESID 80 (C): 7.302 -0.315 ----- 3.009 2.740 1.186 RESID 81 (L): -1.052 0.097 ----- -0.376 1.026 0.080 RESID 82 (E): 0.700 -0.086 ----- 0.047 -0.946 0.452 RESID 83 (A): -2.873 0.104 ----- -1.165 -0.283 -0.364 RESID 84 (S): -1.001 -0.012 ----- 0.733 0.629 -0.301 RESID 85 (G): 0.821 ----- ----- 0.777 ----- 0.464 RESID 86 (M): 0.611 -0.155 ----- -1.039 -1.431 0.271 RESID 87 (Q): -1.104 0.270 ----- -4.273 1.066 -0.503 RESID 88 (C): 5.107 -0.694 ----- 0.439 4.437 -0.044 RESID 89 (P): ----- 0.080 ----- -1.323 -0.564 ----- RESID 90 (I): 7.175 0.057 ----- 2.380 2.044 1.000 RESID 91 (C): 3.837 0.147 ----- 1.345 5.533 1.089 RESID 92 (Q): -2.617 0.094 ----- -0.810 -1.704 0.083 RESID 93 (A): 4.930 -0.197 ----- 1.307 -2.039 0.647 RESID 94 (P): ----- -0.040 ----- -0.093 1.792 ----- RESID 95 (W): -3.426 0.241 ----- -0.165 0.631 -0.368 RESID 96 (P): ----- 0.394 ----- 0.641 0.051 ----- RESID 97 (L): -2.115 0.366 ----- -0.422 -0.505 0.218 RESID 98 (G): 2.432 ----- ----- 0.624 ----- 0.064 RESID 99 (A): -1.418 -0.034 ----- 0.496 -1.185 0.062 RESID 100 (D): -3.181 -0.021 ----- -1.139 0.651 -0.026 RESID 101 (T): -2.126 -0.119 ----- -0.191 -0.327 0.180 RESID 102 (P): ----- -0.171 ----- 0.400 -0.582 ----- RESID 103 (A): 0.966 -0.011 ----- 0.292 -0.422 0.218 DATA CS_STAT_INFO N RMS: 3.030 ppm Count: 48 Average Difference: -0.517 +/- 3.017 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 57 Average Difference: 0.022 +/- 0.298 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: 1.345 ppm Count: 54 Average Difference: -0.075 +/- 1.356 ppm DATA CS_STAT_INFO CB RMS: 1.844 ppm Count: 50 Average Difference: -0.346 +/- 1.830 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 48 Average Difference: -0.203 +/- 0.583 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 50 (E): N 120.583 120.583 120.361 0.222 RESID 50 (E): HA 4.168 4.168 4.465 -0.297 RESID 50 (E): CA 56.824 56.824 55.939 0.885 RESID 50 (E): CB 29.718 29.718 30.541 -0.823 RESID 50 (E): H 8.300 8.300 8.193 0.107 RESID 51 (E): N 121.142 121.142 119.808 1.334 RESID 51 (E): HA 4.124 4.124 4.324 -0.200 RESID 51 (E): CA 56.362 56.362 57.612 -1.250 RESID 51 (E): CB 29.727 29.727 30.313 -0.586 RESID 51 (E): H 8.140 8.140 8.616 -0.476 RESID 52 (F): N 120.500 120.500 116.321 4.179 RESID 52 (F): HA 4.515 4.515 4.682 -0.167 RESID 52 (F): CA 57.409 57.409 57.363 0.046 RESID 52 (F): CB 39.326 39.326 42.048 -2.722 RESID 52 (F): H 8.106 8.106 7.632 0.474 RESID 53 (Q): N 121.616 121.616 121.280 0.336 RESID 53 (Q): HA 4.212 4.212 4.474 -0.262 RESID 53 (Q): CA 55.345 55.345 54.868 0.477 RESID 53 (Q): CB 29.357 29.357 26.970 2.387 RESID 53 (Q): H 8.047 8.047 8.106 -0.059 RESID 54 (F): N 120.217 120.217 120.851 -0.634 RESID 54 (F): HA 4.648 4.648 4.657 -0.009 RESID 54 (F): CA 56.824 56.824 57.848 -1.024 RESID 54 (F): CB 39.522 39.522 42.399 -2.877 RESID 54 (F): H 7.956 7.956 7.862 0.094 RESID 55 (L): N 123.391 123.391 121.258 2.133 RESID 55 (L): HA 4.386 4.386 5.031 -0.645 RESID 55 (L): CA 54.421 54.421 53.179 1.242 RESID 55 (L): CB 43.024 43.024 45.664 -2.640 RESID 55 (L): H 8.567 8.567 8.679 -0.112 RESID 56 (R): N 120.442 120.442 119.964 0.478 RESID 56 (R): HA 4.569 4.569 4.870 -0.301 RESID 56 (R): CA 54.553 54.553 54.569 -0.016 RESID 56 (R): CB 31.817 31.817 31.509 0.308 RESID 56 (R): H 8.101 8.101 8.293 -0.192 RESID 57 (C): N 123.891 123.891 127.206 -3.315 RESID 57 (C): HA 3.953 3.953 4.329 -0.376 RESID 57 (C): CA 59.135 59.135 59.764 -0.629 RESID 57 (C): CB 31.290 31.290 28.646 2.643 RESID 57 (C): H 8.828 8.828 8.619 0.209 RESID 58 (Q): N 128.172 128.172 127.722 0.450 RESID 58 (Q): HA 4.121 4.121 4.138 -0.017 RESID 58 (Q): CA 58.528 58.528 57.463 1.065 RESID 58 (Q): CB 29.950 29.950 27.913 2.037 RESID 58 (Q): H 9.222 9.222 8.570 0.652 RESID 59 (Q): N 121.709 121.709 115.032 6.677 RESID 59 (Q): HA 4.589 4.589 4.387 0.202 RESID 59 (Q): CA 57.609 57.609 57.493 0.116 RESID 59 (Q): CB 29.717 29.717 29.232 0.485 RESID 59 (Q): H 9.200 9.200 7.598 1.602 RESID 60 (C): N 119.482 119.482 117.533 1.949 RESID 60 (C): HA 4.794 4.794 4.718 0.076 RESID 60 (C): CA 59.458 59.458 59.483 -0.025 RESID 60 (C): CB 32.179 32.179 27.805 4.374 RESID 60 (C): H 8.566 8.566 7.685 0.881 RESID 61 (Q): N 115.153 115.153 114.866 0.287 RESID 61 (Q): HA 4.153 4.153 3.981 0.172 RESID 61 (Q): CA 57.979 57.979 56.872 1.107 RESID 61 (Q): CB 25.342 25.342 25.729 -0.387 RESID 61 (Q): H 7.672 7.672 8.486 -0.814 RESID 62 (A): N 124.669 124.669 119.160 5.509 RESID 62 (A): HA 4.437 4.437 4.685 -0.248 RESID 62 (A): CA 52.064 52.064 51.224 0.840 RESID 62 (A): CB 20.822 20.822 21.470 -0.648 RESID 62 (A): H 8.728 8.728 7.593 1.135 RESID 63 (E): N 119.649 119.649 119.018 0.631 RESID 63 (E): HA 4.037 4.037 4.314 -0.277 RESID 63 (E): CA 57.332 57.332 57.870 -0.538 RESID 63 (E): CB 29.262 29.262 29.950 -0.688 RESID 63 (E): H 8.523 8.523 8.556 -0.033 RESID 64 (A): N 128.762 128.762 129.268 -0.506 RESID 64 (A): HA 4.386 4.386 4.768 -0.382 RESID 64 (A): CA 50.354 50.354 50.713 -0.359 RESID 64 (A): CB 18.335 18.335 19.778 -1.443 RESID 64 (A): H 8.581 8.581 8.767 -0.186 RESID 65 (K): N 122.223 122.223 124.938 -2.715 RESID 65 (K): HA 4.081 4.081 4.201 -0.120 RESID 65 (K): CA 57.055 57.055 59.703 -2.648 RESID 65 (K): CB 32.306 32.306 32.902 -0.596 RESID 65 (K): H 8.175 8.175 8.579 -0.404 RESID 66 (C): N 117.296 117.296 117.263 0.033 RESID 66 (C): HA 4.692 4.692 4.650 0.042 RESID 66 (C): CA 53.727 53.727 56.148 -2.421 RESID 66 (C): H 8.790 8.790 8.306 0.484 RESID 67 (P): HA 4.397 4.397 4.666 -0.269 RESID 67 (P): CA 62.829 62.829 62.894 -0.065 RESID 67 (P): CB 31.785 31.785 32.707 -0.922 RESID 68 (K): N 121.724 121.724 118.186 3.538 RESID 68 (K): HA 4.285 4.285 4.680 -0.395 RESID 68 (K): CA 54.929 54.929 54.502 0.427 RESID 68 (K): CB 33.327 33.327 36.421 -3.094 RESID 68 (K): H 8.662 8.662 8.431 0.231 RESID 69 (L): N 125.851 125.851 123.417 2.434 RESID 69 (L): HA 4.474 4.474 4.911 -0.437 RESID 69 (L): CA 54.454 54.454 53.798 0.656 RESID 69 (L): CB 41.720 41.720 42.415 -0.695 RESID 69 (L): H 8.320 8.320 8.526 -0.206 RESID 70 (L): N 128.488 128.488 126.186 2.302 RESID 70 (L): HA 4.648 4.648 4.333 0.315 RESID 70 (L): CA 53.127 53.127 54.170 -1.044 RESID 70 (L): CB 42.832 42.832 41.129 1.703 RESID 70 (L): H 8.677 8.677 8.306 0.371 RESID 71 (P): HA 4.276 4.276 4.401 -0.125 RESID 71 (P): CA 64.790 64.790 64.240 0.550 RESID 71 (P): CB 31.460 31.460 31.950 -0.490 RESID 72 (C): N 112.135 112.135 116.340 -4.205 RESID 72 (C): HA 4.274 4.274 4.562 -0.288 RESID 72 (C): CA 57.194 57.194 59.315 -2.121 RESID 72 (C): CB 31.085 31.085 29.274 1.811 RESID 72 (C): H 7.204 7.204 8.413 -1.209 RESID 73 (L): N 114.341 114.341 112.687 1.654 RESID 73 (L): HA 3.868 3.868 4.419 -0.551 RESID 73 (L): CA 56.500 56.500 54.909 1.591 RESID 73 (L): CB 37.671 37.671 41.189 -3.518 RESID 73 (L): H 8.043 8.043 7.646 0.397 RESID 74 (H): N 120.386 120.386 116.831 3.555 RESID 74 (H): HA 4.990 4.990 5.125 -0.135 RESID 74 (H): CA 58.672 58.672 54.645 4.027 RESID 74 (H): CB 31.354 31.354 34.225 -2.872 RESID 74 (H): H 7.831 7.831 7.857 -0.026 RESID 75 (T): N 118.963 118.963 117.019 1.944 RESID 75 (T): HA 4.730 4.730 5.015 -0.285 RESID 75 (T): CA 62.185 62.185 62.250 -0.065 RESID 75 (T): CB 69.640 69.640 69.930 -0.289 RESID 75 (T): H 8.889 8.889 8.714 0.175 RESID 76 (L): N 128.330 128.330 126.633 1.697 RESID 76 (L): HA 5.933 5.933 5.025 0.908 RESID 76 (L): CA 51.509 51.509 53.002 -1.493 RESID 76 (L): CB 46.194 46.194 47.124 -0.930 RESID 76 (L): H 8.767 8.767 8.371 0.396 RESID 77 (C): N 119.360 119.360 117.344 2.016 RESID 77 (C): HA 4.732 4.732 4.973 -0.241 RESID 77 (C): CA 56.870 56.870 56.486 0.384 RESID 77 (C): CB 31.698 31.698 29.418 2.280 RESID 77 (C): H 9.510 9.510 8.474 1.036 RESID 78 (S): N 114.841 114.841 117.902 -3.061 RESID 78 (S): HA 4.037 4.037 4.144 -0.107 RESID 78 (S): CA 61.756 61.756 61.990 -0.234 RESID 78 (S): CB 62.254 62.254 63.253 -0.999 RESID 78 (S): H 8.593 8.593 8.503 0.090 RESID 79 (G): N 111.904 111.904 108.431 3.473 RESID 79 (G): CA 46.777 46.777 47.062 -0.285 RESID 79 (G): H 8.391 8.391 8.542 -0.151 RESID 80 (C): N 126.807 126.807 120.259 6.548 RESID 80 (C): HA 3.954 3.954 4.473 -0.519 RESID 80 (C): CA 65.189 65.189 61.493 3.696 RESID 80 (C): CB 28.846 28.846 25.986 2.860 RESID 80 (C): H 9.039 9.039 7.885 1.154 RESID 81 (L): N 120.440 120.440 121.881 -1.441 RESID 81 (L): HA 4.132 4.132 4.054 0.078 RESID 81 (L): CA 57.443 57.443 58.041 -0.598 RESID 81 (L): CB 41.782 41.782 40.989 0.793 RESID 81 (L): H 8.109 8.109 8.092 0.017 RESID 82 (E): N 120.149 120.149 119.171 0.978 RESID 82 (E): HA 4.037 4.037 4.125 -0.088 RESID 82 (E): CA 59.319 59.319 59.219 0.100 RESID 82 (E): CB 28.927 28.927 29.891 -0.964 RESID 82 (E): H 8.432 8.432 7.914 0.518 RESID 83 (A): N 120.334 120.334 123.294 -2.960 RESID 83 (A): HA 4.299 4.299 4.229 0.070 RESID 83 (A): CA 53.543 53.543 54.595 -1.052 RESID 83 (A): CB 18.334 18.334 18.850 -0.516 RESID 83 (A): H 7.715 7.715 8.055 -0.340 RESID 84 (S): N 112.368 112.368 113.423 -1.055 RESID 84 (S): HA 4.494 4.494 4.471 0.023 RESID 84 (S): CA 58.210 58.210 57.785 0.425 RESID 84 (S): CB 63.837 63.837 63.234 0.603 RESID 84 (S): H 7.570 7.570 8.043 -0.473 RESID 85 (G): N 110.612 110.612 110.057 0.555 RESID 85 (G): CA 46.841 46.841 46.146 0.695 RESID 85 (G): H 7.955 7.955 7.493 0.462 RESID 86 (M): N 113.856 113.856 112.865 0.991 RESID 86 (M): HA 3.804 3.804 4.002 -0.198 RESID 86 (M): CA 55.160 55.160 56.229 -1.069 RESID 86 (M): CB 28.494 28.494 29.744 -1.250 RESID 86 (M): H 8.489 8.489 8.272 0.217 RESID 87 (Q): N 116.394 116.394 118.514 -2.120 RESID 87 (Q): HA 4.449 4.449 4.230 0.219 RESID 87 (Q): CA 53.404 53.404 57.205 -3.800 RESID 87 (Q): CB 30.964 30.964 30.308 0.656 RESID 87 (Q): H 7.188 7.188 7.836 -0.648 RESID 88 (C): N 124.484 124.484 117.921 6.563 RESID 88 (C): HA 4.300 4.300 4.732 -0.432 RESID 88 (C): CA 57.101 57.101 56.865 0.236 RESID 88 (C): CB 31.117 31.117 26.841 4.276 RESID 88 (C): H 8.616 8.616 8.491 0.125 RESID 89 (P): HA 4.509 4.509 4.346 0.163 RESID 89 (P): CA 63.715 63.715 65.082 -1.367 RESID 89 (P): CB 31.717 31.717 31.530 0.187 RESID 90 (I): N 123.484 123.484 117.154 6.330 RESID 90 (I): HA 3.783 3.783 3.869 -0.086 RESID 90 (I): CA 62.878 62.878 61.263 1.615 RESID 90 (I): CB 37.483 37.483 35.743 1.740 RESID 90 (I): H 8.908 8.908 8.120 0.788 RESID 91 (C): N 120.890 120.890 118.945 1.945 RESID 91 (C): HA 4.517 4.517 3.992 0.525 RESID 91 (C): CA 60.891 60.891 60.879 0.012 RESID 91 (C): CB 31.244 31.244 25.597 5.647 RESID 91 (C): H 8.587 8.587 7.440 1.147 RESID 92 (Q): N 116.563 116.563 118.846 -2.283 RESID 92 (Q): HA 4.132 4.132 4.178 -0.046 RESID 92 (Q): CA 56.824 56.824 56.858 -0.034 RESID 92 (Q): CB 27.216 27.216 29.078 -1.862 RESID 92 (Q): H 7.787 7.787 7.616 0.171 RESID 93 (A): N 125.273 125.273 123.260 2.013 RESID 93 (A): HA 4.561 4.561 4.726 -0.165 RESID 93 (A): CA 50.862 50.862 49.118 1.744 RESID 93 (A): CB 18.415 18.415 19.088 -0.673 RESID 93 (A): H 8.031 8.031 7.747 0.284 RESID 94 (P): HA 4.538 4.538 4.696 -0.158 RESID 94 (P): CA 62.513 62.513 62.981 -0.468 RESID 94 (P): CB 31.684 31.684 30.806 0.878 RESID 95 (W): N 121.986 121.986 126.888 -4.902 RESID 95 (W): HA 5.042 5.042 4.996 0.046 RESID 95 (W): CA 54.005 54.005 53.770 0.235 RESID 95 (W): CB 28.846 28.846 29.082 -0.236 RESID 95 (W): H 8.012 8.012 8.084 -0.072 RESID 96 (P): HA 4.490 4.490 4.237 0.253 RESID 96 (P): CA 62.900 62.900 62.807 0.093 RESID 96 (P): CB 31.550 31.550 31.663 -0.113 RESID 97 (L): N 122.075 122.075 121.606 0.469 RESID 97 (L): HA 4.299 4.299 3.837 0.462 RESID 97 (L): CA 55.206 55.206 54.464 0.742 RESID 97 (L): CB 42.046 42.046 42.456 -0.410 RESID 97 (L): H 8.224 8.224 7.801 0.423 RESID 98 (G): N 110.020 110.020 107.836 2.184 RESID 98 (G): CA 45.085 45.085 45.828 -0.743 RESID 98 (G): H 8.444 8.444 8.907 -0.463 RESID 99 (A): N 123.511 123.511 125.006 -1.495 RESID 99 (A): HA 4.299 4.299 4.646 -0.347 RESID 99 (A): CA 52.249 52.249 51.873 0.376 RESID 99 (A): CB 18.936 18.936 19.374 -0.438 RESID 99 (A): H 8.176 8.176 7.896 0.280 RESID 100 (D): N 119.098 119.098 123.051 -3.953 RESID 100 (D): HA 4.561 4.561 4.925 -0.364 RESID 100 (D): CA 53.912 53.912 54.400 -0.488 RESID 100 (D): CB 40.580 40.580 42.548 -1.968 RESID 100 (D): H 8.383 8.383 8.444 -0.061 RESID 101 (T): N 116.696 116.696 117.772 -1.076 RESID 101 (T): HA 4.517 4.517 4.645 -0.128 RESID 101 (T): CA 59.551 59.551 59.089 0.462 RESID 101 (T): CB 69.589 69.589 69.454 0.135 RESID 101 (T): H 8.017 8.017 8.238 -0.221 RESID 102 (P): HA 4.336 4.336 4.511 -0.175 RESID 102 (P): CA 62.884 62.884 62.412 0.472 RESID 102 (P): CB 31.767 31.767 32.418 -0.651 RESID 103 (A): N 125.184 125.184 124.035 1.149 RESID 103 (A): HA 4.285 4.285 4.384 -0.099 RESID 103 (A): CA 52.017 52.017 51.603 0.414 RESID 103 (A): CB 18.974 18.974 19.529 -0.555 RESID 103 (A): H 8.333 8.333 8.191 0.142 N HA C CA CB H RESID 51 (E): 1.334 -0.200 ----- -1.250 -0.586 -0.476 RESID 52 (F): 4.179 -0.167 ----- 0.046 -2.722 0.474 RESID 53 (Q): 0.336 -0.262 ----- 0.477 2.387 -0.059 RESID 54 (F): -0.634 -0.009 ----- -1.024 -2.877 0.094 RESID 55 (L): 2.133 -0.645 ----- 1.242 -2.640 -0.112 RESID 56 (R): 0.478 -0.301 ----- -0.016 0.308 -0.192 RESID 57 (C): -3.315 -0.376 ----- -0.629 2.643 0.209 RESID 58 (Q): 0.450 -0.017 ----- 1.065 2.037 0.652 RESID 59 (Q): 6.677 0.202 ----- 0.116 0.485 1.602 RESID 60 (C): 1.949 0.076 ----- -0.025 4.374 0.881 RESID 61 (Q): 0.287 0.172 ----- 1.107 -0.387 -0.814 RESID 62 (A): 5.509 -0.248 ----- 0.840 -0.648 1.135 RESID 63 (E): 0.631 -0.277 ----- -0.538 -0.688 -0.033 RESID 64 (A): -0.506 -0.382 ----- -0.359 -1.443 -0.186 RESID 65 (K): -2.715 -0.120 ----- -2.648 -0.596 -0.404 RESID 66 (C): 0.033 0.042 ----- -2.421 ----- 0.484 RESID 67 (P): ----- -0.269 ----- -0.065 -0.922 ----- RESID 68 (K): 3.538 -0.395 ----- 0.427 -3.094 0.231 RESID 69 (L): 2.434 -0.437 ----- 0.656 -0.695 -0.206 RESID 70 (L): 2.302 0.315 ----- -1.044 1.703 0.371 RESID 71 (P): ----- -0.125 ----- 0.550 -0.490 ----- RESID 72 (C): -4.205 -0.288 ----- -2.121 1.811 -1.209 RESID 73 (L): 1.654 -0.551 ----- 1.591 -3.518 0.397 RESID 74 (H): 3.555 -0.135 ----- 4.027 -2.872 -0.026 RESID 75 (T): 1.944 -0.285 ----- -0.065 -0.289 0.175 RESID 76 (L): 1.697 0.908 ----- -1.493 -0.930 0.396 RESID 77 (C): 2.016 -0.241 ----- 0.384 2.280 1.036 RESID 78 (S): -3.061 -0.107 ----- -0.234 -0.999 0.090 RESID 79 (G): 3.473 ----- ----- -0.285 ----- -0.151 RESID 80 (C): 6.548 -0.519 ----- 3.696 2.860 1.154 RESID 81 (L): -1.441 0.078 ----- -0.598 0.793 0.017 RESID 82 (E): 0.978 -0.088 ----- 0.100 -0.964 0.518 RESID 83 (A): -2.960 0.070 ----- -1.052 -0.516 -0.340 RESID 84 (S): -1.055 0.023 ----- 0.425 0.603 -0.473 RESID 85 (G): 0.555 ----- ----- 0.695 ----- 0.462 RESID 86 (M): 0.991 -0.198 ----- -1.069 -1.250 0.217 RESID 87 (Q): -2.120 0.219 ----- -3.800 0.656 -0.648 RESID 88 (C): 6.563 -0.432 ----- 0.236 4.276 0.125 RESID 89 (P): ----- 0.163 ----- -1.367 0.187 ----- RESID 90 (I): 6.330 -0.086 ----- 1.615 1.740 0.788 RESID 91 (C): 1.945 0.525 ----- 0.012 5.647 1.147 RESID 92 (Q): -2.283 -0.046 ----- -0.034 -1.862 0.171 RESID 93 (A): 2.013 -0.165 ----- 1.744 -0.673 0.284 RESID 94 (P): ----- -0.158 ----- -0.468 0.878 ----- RESID 95 (W): -4.902 0.046 ----- 0.235 -0.236 -0.072 RESID 96 (P): ----- 0.253 ----- 0.093 -0.113 ----- RESID 97 (L): 0.469 0.462 ----- 0.742 -0.410 0.423 RESID 98 (G): 2.184 ----- ----- -0.743 ----- -0.463 RESID 99 (A): -1.495 -0.347 ----- 0.376 -0.438 0.280 RESID 100 (D): -3.953 -0.364 ----- -0.488 -1.968 -0.061 RESID 101 (T): -1.076 -0.128 ----- 0.462 0.135 -0.221 RESID 102 (P): ----- -0.175 ----- 0.472 -0.651 ----- RESID 103 (A): 1.149 -0.099 ----- 0.414 -0.555 0.142 DATA CS_STAT_INFO N RMS: 2.953 ppm Count: 48 Average Difference: -0.851 +/- 2.858 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 57 Average Difference: 0.069 +/- 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: 1.298 ppm Count: 54 Average Difference: -0.017 +/- 1.311 ppm DATA CS_STAT_INFO CB RMS: 1.918 ppm Count: 50 Average Difference: 0.021 +/- 1.937 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 48 Average Difference: -0.165 +/- 0.542 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 50 (E): N 120.583 120.583 120.457 0.126 RESID 50 (E): HA 4.168 4.168 4.722 -0.554 RESID 50 (E): CA 56.824 56.824 56.012 0.812 RESID 50 (E): CB 29.718 29.718 31.648 -1.930 RESID 50 (E): H 8.300 8.300 8.375 -0.075 RESID 51 (E): N 121.142 121.142 119.645 1.497 RESID 51 (E): HA 4.124 4.124 4.717 -0.593 RESID 51 (E): CA 56.362 56.362 55.663 0.699 RESID 51 (E): CB 29.727 29.727 31.441 -1.714 RESID 51 (E): H 8.140 8.140 8.443 -0.303 RESID 52 (F): N 120.500 120.500 120.545 -0.045 RESID 52 (F): HA 4.515 4.515 4.863 -0.348 RESID 52 (F): CA 57.409 57.409 57.591 -0.182 RESID 52 (F): CB 39.326 39.326 41.934 -2.608 RESID 52 (F): H 8.106 8.106 8.736 -0.630 RESID 53 (Q): N 121.616 121.616 124.031 -2.415 RESID 53 (Q): HA 4.212 4.212 4.433 -0.221 RESID 53 (Q): CA 55.345 55.345 55.421 -0.076 RESID 53 (Q): CB 29.357 29.357 28.362 0.995 RESID 53 (Q): H 8.047 8.047 7.980 0.067 RESID 54 (F): N 120.217 120.217 121.166 -0.949 RESID 54 (F): HA 4.648 4.648 5.020 -0.372 RESID 54 (F): CA 56.824 56.824 55.984 0.840 RESID 54 (F): CB 39.522 39.522 40.051 -0.529 RESID 54 (F): H 7.956 7.956 7.461 0.495 RESID 55 (L): N 123.391 123.391 121.600 1.791 RESID 55 (L): HA 4.386 4.386 4.750 -0.364 RESID 55 (L): CA 54.421 54.421 54.169 0.252 RESID 55 (L): CB 43.024 43.024 43.244 -0.220 RESID 55 (L): H 8.567 8.567 8.968 -0.401 RESID 56 (R): N 120.442 120.442 119.981 0.461 RESID 56 (R): HA 4.569 4.569 4.764 -0.195 RESID 56 (R): CA 54.553 54.553 54.657 -0.104 RESID 56 (R): CB 31.817 31.817 31.597 0.220 RESID 56 (R): H 8.101 8.101 8.331 -0.230 RESID 57 (C): N 123.891 123.891 127.401 -3.510 RESID 57 (C): HA 3.953 3.953 4.160 -0.207 RESID 57 (C): CA 59.135 59.135 59.984 -0.849 RESID 57 (C): CB 31.290 31.290 28.429 2.861 RESID 57 (C): H 8.828 8.828 8.502 0.326 RESID 58 (Q): N 128.172 128.172 126.891 1.281 RESID 58 (Q): HA 4.121 4.121 4.009 0.112 RESID 58 (Q): CA 58.528 58.528 56.909 1.619 RESID 58 (Q): CB 29.950 29.950 27.124 2.826 RESID 58 (Q): H 9.222 9.222 8.234 0.988 RESID 59 (Q): N 121.709 121.709 115.634 6.075 RESID 59 (Q): HA 4.589 4.589 4.341 0.248 RESID 59 (Q): CA 57.609 57.609 57.627 -0.018 RESID 59 (Q): CB 29.717 29.717 29.095 0.622 RESID 59 (Q): H 9.200 9.200 7.456 1.744 RESID 60 (C): N 119.482 119.482 117.454 2.028 RESID 60 (C): HA 4.794 4.794 4.691 0.103 RESID 60 (C): CA 59.458 59.458 59.443 0.015 RESID 60 (C): CB 32.179 32.179 27.925 4.254 RESID 60 (C): H 8.566 8.566 7.616 0.950 RESID 61 (Q): N 115.153 115.153 115.001 0.152 RESID 61 (Q): HA 4.153 4.153 3.927 0.226 RESID 61 (Q): CA 57.979 57.979 56.579 1.400 RESID 61 (Q): CB 25.342 25.342 25.496 -0.154 RESID 61 (Q): H 7.672 7.672 8.523 -0.851 RESID 62 (A): N 124.669 124.669 120.067 4.602 RESID 62 (A): HA 4.437 4.437 4.547 -0.110 RESID 62 (A): CA 52.064 52.064 51.076 0.988 RESID 62 (A): CB 20.822 20.822 21.608 -0.786 RESID 62 (A): H 8.728 8.728 7.616 1.112 RESID 63 (E): N 119.649 119.649 118.868 0.781 RESID 63 (E): HA 4.037 4.037 4.249 -0.212 RESID 63 (E): CA 57.332 57.332 57.562 -0.230 RESID 63 (E): CB 29.262 29.262 30.170 -0.908 RESID 63 (E): H 8.523 8.523 8.460 0.063 RESID 64 (A): N 128.762 128.762 129.207 -0.445 RESID 64 (A): HA 4.386 4.386 4.658 -0.272 RESID 64 (A): CA 50.354 50.354 51.012 -0.658 RESID 64 (A): CB 18.335 18.335 19.809 -1.474 RESID 64 (A): H 8.581 8.581 8.195 0.386 RESID 65 (K): N 122.223 122.223 124.611 -2.388 RESID 65 (K): HA 4.081 4.081 4.112 -0.031 RESID 65 (K): CA 57.055 57.055 58.872 -1.817 RESID 65 (K): CB 32.306 32.306 32.740 -0.434 RESID 65 (K): H 8.175 8.175 8.551 -0.376 RESID 66 (C): N 117.296 117.296 117.853 -0.557 RESID 66 (C): HA 4.692 4.692 4.768 -0.076 RESID 66 (C): CA 53.727 53.727 55.586 -1.859 RESID 66 (C): H 8.790 8.790 8.298 0.492 RESID 67 (P): HA 4.397 4.397 4.634 -0.237 RESID 67 (P): CA 62.829 62.829 62.787 0.042 RESID 67 (P): CB 31.785 31.785 32.346 -0.561 RESID 68 (K): N 121.724 121.724 121.508 0.216 RESID 68 (K): HA 4.285 4.285 4.737 -0.452 RESID 68 (K): CA 54.929 54.929 53.811 1.118 RESID 68 (K): CB 33.327 33.327 35.351 -2.024 RESID 68 (K): H 8.662 8.662 8.048 0.614 RESID 69 (L): N 125.851 125.851 124.166 1.685 RESID 69 (L): HA 4.474 4.474 4.984 -0.510 RESID 69 (L): CA 54.454 54.454 53.529 0.925 RESID 69 (L): CB 41.720 41.720 42.109 -0.389 RESID 69 (L): H 8.320 8.320 8.567 -0.247 RESID 70 (L): N 128.488 128.488 125.645 2.843 RESID 70 (L): HA 4.648 4.648 4.195 0.453 RESID 70 (L): CA 53.127 53.127 54.880 -1.753 RESID 70 (L): CB 42.832 42.832 41.555 1.277 RESID 70 (L): H 8.677 8.677 7.849 0.828 RESID 71 (P): HA 4.276 4.276 4.364 -0.088 RESID 71 (P): CA 64.790 64.790 64.545 0.245 RESID 71 (P): CB 31.460 31.460 31.526 -0.066 RESID 72 (C): N 112.135 112.135 115.446 -3.311 RESID 72 (C): HA 4.274 4.274 4.562 -0.288 RESID 72 (C): CA 57.194 57.194 58.126 -0.932 RESID 72 (C): CB 31.085 31.085 25.871 5.214 RESID 72 (C): H 7.204 7.204 7.781 -0.577 RESID 73 (L): N 114.341 114.341 116.672 -2.331 RESID 73 (L): HA 3.868 3.868 3.934 -0.066 RESID 73 (L): CA 56.500 56.500 55.294 1.206 RESID 73 (L): CB 37.671 37.671 38.864 -1.193 RESID 73 (L): H 8.043 8.043 7.420 0.623 RESID 74 (H): N 120.386 120.386 116.649 3.737 RESID 74 (H): HA 4.990 4.990 5.087 -0.097 RESID 74 (H): CA 58.672 58.672 54.207 4.465 RESID 74 (H): CB 31.354 31.354 31.832 -0.478 RESID 74 (H): H 7.831 7.831 7.499 0.332 RESID 75 (T): N 118.963 118.963 116.907 2.056 RESID 75 (T): HA 4.730 4.730 4.579 0.151 RESID 75 (T): CA 62.185 62.185 62.255 -0.070 RESID 75 (T): CB 69.640 69.640 69.638 0.002 RESID 75 (T): H 8.889 8.889 8.261 0.628 RESID 76 (L): N 128.330 128.330 127.287 1.043 RESID 76 (L): HA 5.933 5.933 4.897 1.036 RESID 76 (L): CA 51.509 51.509 52.938 -1.429 RESID 76 (L): CB 46.194 46.194 47.206 -1.012 RESID 76 (L): H 8.767 8.767 8.029 0.738 RESID 77 (C): N 119.360 119.360 116.717 2.643 RESID 77 (C): HA 4.732 4.732 4.965 -0.233 RESID 77 (C): CA 56.870 56.870 56.363 0.507 RESID 77 (C): CB 31.698 31.698 29.593 2.104 RESID 77 (C): H 9.510 9.510 8.378 1.132 RESID 78 (S): N 114.841 114.841 117.879 -3.038 RESID 78 (S): HA 4.037 4.037 4.142 -0.105 RESID 78 (S): CA 61.756 61.756 61.811 -0.055 RESID 78 (S): CB 62.254 62.254 63.315 -1.061 RESID 78 (S): H 8.593 8.593 8.485 0.108 RESID 79 (G): N 111.904 111.904 108.602 3.302 RESID 79 (G): CA 46.777 46.777 47.009 -0.232 RESID 79 (G): H 8.391 8.391 8.535 -0.144 RESID 80 (C): N 126.807 126.807 120.129 6.678 RESID 80 (C): HA 3.954 3.954 4.486 -0.532 RESID 80 (C): CA 65.189 65.189 61.479 3.710 RESID 80 (C): CB 28.846 28.846 25.955 2.891 RESID 80 (C): H 9.039 9.039 7.719 1.320 RESID 81 (L): N 120.440 120.440 121.336 -0.896 RESID 81 (L): HA 4.132 4.132 4.036 0.096 RESID 81 (L): CA 57.443 57.443 57.847 -0.404 RESID 81 (L): CB 41.782 41.782 40.801 0.981 RESID 81 (L): H 8.109 8.109 7.975 0.134 RESID 82 (E): N 120.149 120.149 119.444 0.705 RESID 82 (E): HA 4.037 4.037 4.137 -0.100 RESID 82 (E): CA 59.319 59.319 59.217 0.102 RESID 82 (E): CB 28.927 28.927 29.919 -0.992 RESID 82 (E): H 8.432 8.432 7.902 0.530 RESID 83 (A): N 120.334 120.334 122.967 -2.633 RESID 83 (A): HA 4.299 4.299 4.226 0.073 RESID 83 (A): CA 53.543 53.543 54.700 -1.157 RESID 83 (A): CB 18.334 18.334 18.846 -0.512 RESID 83 (A): H 7.715 7.715 8.250 -0.535 RESID 84 (S): N 112.368 112.368 113.951 -1.583 RESID 84 (S): HA 4.494 4.494 4.585 -0.091 RESID 84 (S): CA 58.210 58.210 57.741 0.469 RESID 84 (S): CB 63.837 63.837 63.412 0.425 RESID 84 (S): H 7.570 7.570 7.863 -0.293 RESID 85 (G): N 110.612 110.612 110.028 0.584 RESID 85 (G): CA 46.841 46.841 46.006 0.835 RESID 85 (G): H 7.955 7.955 7.434 0.521 RESID 86 (M): N 113.856 113.856 112.762 1.094 RESID 86 (M): HA 3.804 3.804 3.953 -0.149 RESID 86 (M): CA 55.160 55.160 56.285 -1.125 RESID 86 (M): CB 28.494 28.494 29.609 -1.115 RESID 86 (M): H 8.489 8.489 8.165 0.324 RESID 87 (Q): N 116.394 116.394 118.128 -1.734 RESID 87 (Q): HA 4.449 4.449 4.215 0.234 RESID 87 (Q): CA 53.404 53.404 57.403 -3.998 RESID 87 (Q): CB 30.964 30.964 29.772 1.192 RESID 87 (Q): H 7.188 7.188 7.828 -0.640 RESID 88 (C): N 124.484 124.484 119.242 5.242 RESID 88 (C): HA 4.300 4.300 4.807 -0.507 RESID 88 (C): CA 57.101 57.101 56.804 0.297 RESID 88 (C): CB 31.117 31.117 26.547 4.570 RESID 88 (C): H 8.616 8.616 8.547 0.069 RESID 89 (P): HA 4.509 4.509 4.333 0.176 RESID 89 (P): CA 63.715 63.715 64.938 -1.223 RESID 89 (P): CB 31.717 31.717 31.990 -0.273 RESID 90 (I): N 123.484 123.484 118.989 4.495 RESID 90 (I): HA 3.783 3.783 3.783 0.000 RESID 90 (I): CA 62.878 62.878 61.430 1.448 RESID 90 (I): CB 37.483 37.483 35.816 1.667 RESID 90 (I): H 8.908 8.908 7.943 0.965 RESID 91 (C): N 120.890 120.890 116.362 4.528 RESID 91 (C): HA 4.517 4.517 4.261 0.256 RESID 91 (C): CA 60.891 60.891 60.327 0.564 RESID 91 (C): CB 31.244 31.244 26.504 4.740 RESID 91 (C): H 8.587 8.587 8.099 0.488 RESID 92 (Q): N 116.563 116.563 117.389 -0.826 RESID 92 (Q): HA 4.132 4.132 4.441 -0.309 RESID 92 (Q): CA 56.824 56.824 56.074 0.750 RESID 92 (Q): CB 27.216 27.216 30.071 -2.855 RESID 92 (Q): H 7.787 7.787 7.660 0.127 RESID 93 (A): N 125.273 125.273 123.265 2.008 RESID 93 (A): HA 4.561 4.561 4.493 0.068 RESID 93 (A): CA 50.862 50.862 50.471 0.391 RESID 93 (A): CB 18.415 18.415 18.803 -0.388 RESID 93 (A): H 8.031 8.031 7.045 0.986 RESID 94 (P): HA 4.538 4.538 4.389 0.149 RESID 94 (P): CA 62.513 62.513 63.139 -0.626 RESID 94 (P): CB 31.684 31.684 32.208 -0.524 RESID 95 (W): N 121.986 121.986 122.068 -0.082 RESID 95 (W): HA 5.042 5.042 4.454 0.588 RESID 95 (W): CA 54.005 54.005 54.845 -0.840 RESID 95 (W): CB 28.846 28.846 29.130 -0.284 RESID 95 (W): H 8.012 8.012 7.719 0.293 RESID 96 (P): HA 4.490 4.490 4.341 0.149 RESID 96 (P): CA 62.900 62.900 62.306 0.594 RESID 96 (P): CB 31.550 31.550 31.903 -0.353 RESID 97 (L): N 122.075 122.075 115.984 6.091 RESID 97 (L): HA 4.299 4.299 5.008 -0.709 RESID 97 (L): CA 55.206 55.206 53.953 1.253 RESID 97 (L): CB 42.046 42.046 43.279 -1.232 RESID 97 (L): H 8.224 8.224 8.048 0.176 RESID 98 (G): N 110.020 110.020 107.101 2.919 RESID 98 (G): CA 45.085 45.085 45.669 -0.584 RESID 98 (G): H 8.444 8.444 8.351 0.093 RESID 99 (A): N 123.511 123.511 121.496 2.015 RESID 99 (A): HA 4.299 4.299 4.673 -0.374 RESID 99 (A): CA 52.249 52.249 51.788 0.461 RESID 99 (A): CB 18.936 18.936 19.405 -0.469 RESID 99 (A): H 8.176 8.176 8.126 0.050 RESID 100 (D): N 119.098 119.098 122.165 -3.067 RESID 100 (D): HA 4.561 4.561 4.531 0.030 RESID 100 (D): CA 53.912 53.912 55.392 -1.480 RESID 100 (D): CB 40.580 40.580 41.140 -0.560 RESID 100 (D): H 8.383 8.383 7.997 0.386 RESID 101 (T): N 116.696 116.696 116.808 -0.112 RESID 101 (T): HA 4.517 4.517 4.491 0.026 RESID 101 (T): CA 59.551 59.551 60.070 -0.519 RESID 101 (T): CB 69.589 69.589 68.845 0.744 RESID 101 (T): H 8.017 8.017 7.952 0.065 RESID 102 (P): HA 4.336 4.336 4.399 -0.063 RESID 102 (P): CA 62.884 62.884 62.520 0.363 RESID 102 (P): CB 31.767 31.767 32.437 -0.670 RESID 103 (A): N 125.184 125.184 122.430 2.754 RESID 103 (A): HA 4.285 4.285 4.405 -0.120 RESID 103 (A): CA 52.017 52.017 51.626 0.391 RESID 103 (A): CB 18.974 18.974 19.689 -0.715 RESID 103 (A): H 8.333 8.333 8.206 0.127 N HA C CA CB H RESID 51 (E): 1.497 -0.593 ----- 0.699 -1.714 -0.303 RESID 52 (F): -0.045 -0.348 ----- -0.182 -2.608 -0.630 RESID 53 (Q): -2.415 -0.221 ----- -0.076 0.995 0.067 RESID 54 (F): -0.949 -0.372 ----- 0.840 -0.529 0.495 RESID 55 (L): 1.791 -0.364 ----- 0.252 -0.220 -0.401 RESID 56 (R): 0.461 -0.195 ----- -0.104 0.220 -0.230 RESID 57 (C): -3.510 -0.207 ----- -0.849 2.861 0.326 RESID 58 (Q): 1.281 0.112 ----- 1.619 2.826 0.988 RESID 59 (Q): 6.075 0.248 ----- -0.018 0.622 1.744 RESID 60 (C): 2.028 0.103 ----- 0.015 4.254 0.950 RESID 61 (Q): 0.152 0.226 ----- 1.400 -0.154 -0.851 RESID 62 (A): 4.602 -0.110 ----- 0.988 -0.786 1.112 RESID 63 (E): 0.781 -0.212 ----- -0.230 -0.908 0.063 RESID 64 (A): -0.445 -0.272 ----- -0.658 -1.474 0.386 RESID 65 (K): -2.388 -0.031 ----- -1.817 -0.434 -0.376 RESID 66 (C): -0.557 -0.076 ----- -1.859 ----- 0.492 RESID 67 (P): ----- -0.237 ----- 0.042 -0.561 ----- RESID 68 (K): 0.216 -0.452 ----- 1.118 -2.024 0.614 RESID 69 (L): 1.685 -0.510 ----- 0.925 -0.389 -0.247 RESID 70 (L): 2.843 0.453 ----- -1.753 1.277 0.828 RESID 71 (P): ----- -0.088 ----- 0.245 -0.066 ----- RESID 72 (C): -3.311 -0.288 ----- -0.932 5.214 -0.577 RESID 73 (L): -2.331 -0.066 ----- 1.206 -1.193 0.623 RESID 74 (H): 3.737 -0.097 ----- 4.465 -0.478 0.332 RESID 75 (T): 2.056 0.151 ----- -0.070 0.002 0.628 RESID 76 (L): 1.043 1.036 ----- -1.429 -1.012 0.738 RESID 77 (C): 2.643 -0.233 ----- 0.507 2.104 1.132 RESID 78 (S): -3.038 -0.105 ----- -0.055 -1.061 0.108 RESID 79 (G): 3.302 ----- ----- -0.232 ----- -0.144 RESID 80 (C): 6.678 -0.532 ----- 3.710 2.891 1.320 RESID 81 (L): -0.896 0.096 ----- -0.404 0.981 0.134 RESID 82 (E): 0.705 -0.100 ----- 0.102 -0.992 0.530 RESID 83 (A): -2.633 0.073 ----- -1.157 -0.512 -0.535 RESID 84 (S): -1.583 -0.091 ----- 0.469 0.425 -0.293 RESID 85 (G): 0.584 ----- ----- 0.835 ----- 0.521 RESID 86 (M): 1.094 -0.149 ----- -1.125 -1.115 0.324 RESID 87 (Q): -1.734 0.234 ----- -3.998 1.192 -0.640 RESID 88 (C): 5.242 -0.507 ----- 0.297 4.570 0.069 RESID 89 (P): ----- 0.176 ----- -1.223 -0.273 ----- RESID 90 (I): 4.495 0.000 ----- 1.448 1.667 0.965 RESID 91 (C): 4.528 0.256 ----- 0.564 4.740 0.488 RESID 92 (Q): -0.826 -0.309 ----- 0.750 -2.855 0.127 RESID 93 (A): 2.008 0.068 ----- 0.391 -0.388 0.986 RESID 94 (P): ----- 0.149 ----- -0.626 -0.524 ----- RESID 95 (W): -0.082 0.588 ----- -0.840 -0.284 0.293 RESID 96 (P): ----- 0.149 ----- 0.594 -0.353 ----- RESID 97 (L): 6.091 -0.709 ----- 1.253 -1.232 0.176 RESID 98 (G): 2.919 ----- ----- -0.584 ----- 0.093 RESID 99 (A): 2.015 -0.374 ----- 0.461 -0.469 0.050 RESID 100 (D): -3.067 0.030 ----- -1.480 -0.560 0.386 RESID 101 (T): -0.112 0.026 ----- -0.519 0.744 0.065 RESID 102 (P): ----- -0.063 ----- 0.363 -0.670 ----- RESID 103 (A): 2.754 -0.120 ----- 0.391 -0.715 0.127 DATA CS_STAT_INFO N RMS: 2.771 ppm Count: 48 Average Difference: -0.948 +/- 2.632 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 57 Average Difference: 0.056 +/- 0.313 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: 1.290 ppm Count: 54 Average Difference: -0.084 +/- 1.299 ppm DATA CS_STAT_INFO CB RMS: 1.827 ppm Count: 50 Average Difference: -0.182 +/- 1.836 ppm DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 48 Average Difference: -0.270 +/- 0.562 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 50 (E): N 120.583 120.583 121.349 -0.766 RESID 50 (E): HA 4.168 4.168 4.474 -0.306 RESID 50 (E): CA 56.824 56.824 56.000 0.824 RESID 50 (E): CB 29.718 29.718 30.702 -0.984 RESID 50 (E): H 8.300 8.300 8.417 -0.117 RESID 51 (E): N 121.142 121.142 119.793 1.349 RESID 51 (E): HA 4.124 4.124 4.059 0.065 RESID 51 (E): CA 56.362 56.362 56.366 -0.004 RESID 51 (E): CB 29.727 29.727 30.028 -0.301 RESID 51 (E): H 8.140 8.140 8.220 -0.080 RESID 52 (F): N 120.500 120.500 118.686 1.814 RESID 52 (F): HA 4.515 4.515 4.462 0.053 RESID 52 (F): CA 57.409 57.409 57.591 -0.182 RESID 52 (F): CB 39.326 39.326 39.387 -0.061 RESID 52 (F): H 8.106 8.106 7.654 0.452 RESID 53 (Q): N 121.616 121.616 120.144 1.472 RESID 53 (Q): HA 4.212 4.212 4.598 -0.386 RESID 53 (Q): CA 55.345 55.345 55.394 -0.049 RESID 53 (Q): CB 29.357 29.357 27.231 2.126 RESID 53 (Q): H 8.047 8.047 8.850 -0.803 RESID 54 (F): N 120.217 120.217 120.942 -0.725 RESID 54 (F): HA 4.648 4.648 4.754 -0.106 RESID 54 (F): CA 56.824 56.824 57.835 -1.011 RESID 54 (F): CB 39.522 39.522 42.484 -2.962 RESID 54 (F): H 7.956 7.956 7.979 -0.023 RESID 55 (L): N 123.391 123.391 121.760 1.631 RESID 55 (L): HA 4.386 4.386 4.553 -0.167 RESID 55 (L): CA 54.421 54.421 54.490 -0.069 RESID 55 (L): CB 43.024 43.024 43.534 -0.510 RESID 55 (L): H 8.567 8.567 8.827 -0.260 RESID 56 (R): N 120.442 120.442 119.725 0.717 RESID 56 (R): HA 4.569 4.569 4.743 -0.174 RESID 56 (R): CA 54.553 54.553 54.946 -0.393 RESID 56 (R): CB 31.817 31.817 31.518 0.299 RESID 56 (R): H 8.101 8.101 8.330 -0.229 RESID 57 (C): N 123.891 123.891 127.692 -3.801 RESID 57 (C): HA 3.953 3.953 4.363 -0.410 RESID 57 (C): CA 59.135 59.135 59.827 -0.692 RESID 57 (C): CB 31.290 31.290 28.315 2.975 RESID 57 (C): H 8.828 8.828 8.492 0.336 RESID 58 (Q): N 128.172 128.172 127.264 0.908 RESID 58 (Q): HA 4.121 4.121 4.106 0.015 RESID 58 (Q): CA 58.528 58.528 57.483 1.045 RESID 58 (Q): CB 29.950 29.950 28.493 1.457 RESID 58 (Q): H 9.222 9.222 8.516 0.706 RESID 59 (Q): N 121.709 121.709 115.324 6.385 RESID 59 (Q): HA 4.589 4.589 4.351 0.238 RESID 59 (Q): CA 57.609 57.609 57.594 0.015 RESID 59 (Q): CB 29.717 29.717 29.294 0.422 RESID 59 (Q): H 9.200 9.200 7.590 1.610 RESID 60 (C): N 119.482 119.482 117.557 1.925 RESID 60 (C): HA 4.794 4.794 4.753 0.041 RESID 60 (C): CA 59.458 59.458 58.900 0.558 RESID 60 (C): CB 32.179 32.179 27.757 4.422 RESID 60 (C): H 8.566 8.566 7.928 0.638 RESID 61 (Q): N 115.153 115.153 116.022 -0.869 RESID 61 (Q): HA 4.153 4.153 3.981 0.172 RESID 61 (Q): CA 57.979 57.979 56.872 1.107 RESID 61 (Q): CB 25.342 25.342 25.506 -0.164 RESID 61 (Q): H 7.672 7.672 8.283 -0.611 RESID 62 (A): N 124.669 124.669 119.216 5.453 RESID 62 (A): HA 4.437 4.437 4.679 -0.242 RESID 62 (A): CA 52.064 52.064 50.404 1.660 RESID 62 (A): CB 20.822 20.822 21.861 -1.039 RESID 62 (A): H 8.728 8.728 7.517 1.211 RESID 63 (E): N 119.649 119.649 120.153 -0.504 RESID 63 (E): HA 4.037 4.037 4.235 -0.198 RESID 63 (E): CA 57.332 57.332 56.766 0.566 RESID 63 (E): CB 29.262 29.262 29.773 -0.511 RESID 63 (E): H 8.523 8.523 8.446 0.077 RESID 64 (A): N 128.762 128.762 128.929 -0.167 RESID 64 (A): HA 4.386 4.386 4.691 -0.305 RESID 64 (A): CA 50.354 50.354 50.743 -0.389 RESID 64 (A): CB 18.335 18.335 20.240 -1.905 RESID 64 (A): H 8.581 8.581 8.133 0.448 RESID 65 (K): N 122.223 122.223 124.800 -2.577 RESID 65 (K): HA 4.081 4.081 4.283 -0.202 RESID 65 (K): CA 57.055 57.055 59.077 -2.022 RESID 65 (K): CB 32.306 32.306 32.837 -0.531 RESID 65 (K): H 8.175 8.175 8.697 -0.522 RESID 66 (C): N 117.296 117.296 118.644 -1.348 RESID 66 (C): HA 4.692 4.692 4.786 -0.094 RESID 66 (C): CA 53.727 53.727 56.391 -2.664 RESID 66 (C): H 8.790 8.790 8.191 0.599 RESID 67 (P): HA 4.397 4.397 4.680 -0.283 RESID 67 (P): CA 62.829 62.829 62.656 0.173 RESID 67 (P): CB 31.785 31.785 32.394 -0.609 RESID 68 (K): N 121.724 121.724 120.228 1.496 RESID 68 (K): HA 4.285 4.285 4.685 -0.400 RESID 68 (K): CA 54.929 54.929 53.907 1.022 RESID 68 (K): CB 33.327 33.327 35.977 -2.650 RESID 68 (K): H 8.662 8.662 8.276 0.386 RESID 69 (L): N 125.851 125.851 123.665 2.186 RESID 69 (L): HA 4.474 4.474 5.050 -0.576 RESID 69 (L): CA 54.454 54.454 53.486 0.968 RESID 69 (L): CB 41.720 41.720 41.603 0.117 RESID 69 (L): H 8.320 8.320 8.558 -0.238 RESID 70 (L): N 128.488 128.488 125.124 3.364 RESID 70 (L): HA 4.648 4.648 4.172 0.476 RESID 70 (L): CA 53.127 53.127 54.806 -1.679 RESID 70 (L): CB 42.832 42.832 41.584 1.248 RESID 70 (L): H 8.677 8.677 7.799 0.878 RESID 71 (P): HA 4.276 4.276 4.360 -0.084 RESID 71 (P): CA 64.790 64.790 64.533 0.257 RESID 71 (P): CB 31.460 31.460 31.501 -0.041 RESID 72 (C): N 112.135 112.135 115.300 -3.165 RESID 72 (C): HA 4.274 4.274 4.603 -0.329 RESID 72 (C): CA 57.194 57.194 58.058 -0.864 RESID 72 (C): CB 31.085 31.085 25.805 5.280 RESID 72 (C): H 7.204 7.204 7.741 -0.537 RESID 73 (L): N 114.341 114.341 116.687 -2.346 RESID 73 (L): HA 3.868 3.868 3.941 -0.073 RESID 73 (L): CA 56.500 56.500 55.301 1.199 RESID 73 (L): CB 37.671 37.671 39.051 -1.380 RESID 73 (L): H 8.043 8.043 7.467 0.576 RESID 74 (H): N 120.386 120.386 115.972 4.414 RESID 74 (H): HA 4.990 4.990 4.525 0.465 RESID 74 (H): CA 58.672 58.672 54.332 4.340 RESID 74 (H): CB 31.354 31.354 31.497 -0.143 RESID 74 (H): H 7.831 7.831 7.284 0.547 RESID 75 (T): N 118.963 118.963 117.348 1.615 RESID 75 (T): HA 4.730 4.730 4.808 -0.078 RESID 75 (T): CA 62.185 62.185 61.927 0.258 RESID 75 (T): CB 69.640 69.640 69.745 -0.105 RESID 75 (T): H 8.889 8.889 8.277 0.612 RESID 76 (L): N 128.330 128.330 127.067 1.263 RESID 76 (L): HA 5.933 5.933 4.968 0.965 RESID 76 (L): CA 51.509 51.509 52.951 -1.442 RESID 76 (L): CB 46.194 46.194 46.719 -0.525 RESID 76 (L): H 8.767 8.767 8.031 0.736 RESID 77 (C): N 119.360 119.360 116.637 2.723 RESID 77 (C): HA 4.732 4.732 4.979 -0.247 RESID 77 (C): CA 56.870 56.870 56.221 0.648 RESID 77 (C): CB 31.698 31.698 29.308 2.390 RESID 77 (C): H 9.510 9.510 8.300 1.210 RESID 78 (S): N 114.841 114.841 117.362 -2.521 RESID 78 (S): HA 4.037 4.037 4.182 -0.145 RESID 78 (S): CA 61.756 61.756 61.278 0.478 RESID 78 (S): CB 62.254 62.254 63.353 -1.099 RESID 78 (S): H 8.593 8.593 8.424 0.169 RESID 79 (G): N 111.904 111.904 108.666 3.238 RESID 79 (G): CA 46.777 46.777 46.791 -0.014 RESID 79 (G): H 8.391 8.391 8.489 -0.098 RESID 80 (C): N 126.807 126.807 120.133 6.674 RESID 80 (C): HA 3.954 3.954 4.486 -0.532 RESID 80 (C): CA 65.189 65.189 61.480 3.709 RESID 80 (C): CB 28.846 28.846 25.977 2.869 RESID 80 (C): H 9.039 9.039 7.724 1.315 RESID 81 (L): N 120.440 120.440 121.303 -0.863 RESID 81 (L): HA 4.132 4.132 4.087 0.045 RESID 81 (L): CA 57.443 57.443 57.909 -0.466 RESID 81 (L): CB 41.782 41.782 40.828 0.954 RESID 81 (L): H 8.109 8.109 8.058 0.051 RESID 82 (E): N 120.149 120.149 119.489 0.660 RESID 82 (E): HA 4.037 4.037 4.131 -0.094 RESID 82 (E): CA 59.319 59.319 59.215 0.104 RESID 82 (E): CB 28.927 28.927 29.968 -1.041 RESID 82 (E): H 8.432 8.432 7.927 0.505 RESID 83 (A): N 120.334 120.334 123.194 -2.860 RESID 83 (A): HA 4.299 4.299 4.202 0.097 RESID 83 (A): CA 53.543 53.543 54.752 -1.209 RESID 83 (A): CB 18.334 18.334 18.771 -0.438 RESID 83 (A): H 7.715 7.715 8.299 -0.584 RESID 84 (S): N 112.368 112.368 113.679 -1.311 RESID 84 (S): HA 4.494 4.494 4.492 0.002 RESID 84 (S): CA 58.210 58.210 57.453 0.757 RESID 84 (S): CB 63.837 63.837 63.147 0.690 RESID 84 (S): H 7.570 7.570 7.817 -0.247 RESID 85 (G): N 110.612 110.612 110.173 0.439 RESID 85 (G): CA 46.841 46.841 45.999 0.842 RESID 85 (G): H 7.955 7.955 7.506 0.449 RESID 86 (M): N 113.856 113.856 112.629 1.227 RESID 86 (M): HA 3.804 3.804 3.918 -0.114 RESID 86 (M): CA 55.160 55.160 56.192 -1.032 RESID 86 (M): CB 28.494 28.494 29.681 -1.187 RESID 86 (M): H 8.489 8.489 8.121 0.368 RESID 87 (Q): N 116.394 116.394 118.115 -1.721 RESID 87 (Q): HA 4.449 4.449 4.189 0.260 RESID 87 (Q): CA 53.404 53.404 57.364 -3.960 RESID 87 (Q): CB 30.964 30.964 29.723 1.241 RESID 87 (Q): H 7.188 7.188 7.863 -0.675 RESID 88 (C): N 124.484 124.484 119.319 5.165 RESID 88 (C): HA 4.300 4.300 4.829 -0.529 RESID 88 (C): CA 57.101 57.101 56.453 0.648 RESID 88 (C): CB 31.117 31.117 26.178 4.939 RESID 88 (C): H 8.616 8.616 8.566 0.050 RESID 89 (P): HA 4.509 4.509 4.319 0.190 RESID 89 (P): CA 63.715 63.715 65.074 -1.359 RESID 89 (P): CB 31.717 31.717 31.962 -0.245 RESID 90 (I): N 123.484 123.484 116.793 6.691 RESID 90 (I): HA 3.783 3.783 3.733 0.050 RESID 90 (I): CA 62.878 62.878 60.694 2.184 RESID 90 (I): CB 37.483 37.483 35.506 1.977 RESID 90 (I): H 8.908 8.908 7.906 1.002 RESID 91 (C): N 120.890 120.890 118.062 2.828 RESID 91 (C): HA 4.517 4.517 4.223 0.294 RESID 91 (C): CA 60.891 60.891 60.717 0.174 RESID 91 (C): CB 31.244 31.244 25.880 5.364 RESID 91 (C): H 8.587 8.587 7.590 0.997 RESID 92 (Q): N 116.563 116.563 119.351 -2.788 RESID 92 (Q): HA 4.132 4.132 4.286 -0.154 RESID 92 (Q): CA 56.824 56.824 56.800 0.024 RESID 92 (Q): CB 27.216 27.216 28.989 -1.773 RESID 92 (Q): H 7.787 7.787 7.847 -0.060 RESID 93 (A): N 125.273 125.273 122.840 2.433 RESID 93 (A): HA 4.561 4.561 4.801 -0.240 RESID 93 (A): CA 50.862 50.862 49.186 1.676 RESID 93 (A): CB 18.415 18.415 19.655 -1.240 RESID 93 (A): H 8.031 8.031 7.454 0.578 RESID 94 (P): HA 4.538 4.538 4.668 -0.130 RESID 94 (P): CA 62.513 62.513 62.626 -0.113 RESID 94 (P): CB 31.684 31.684 29.688 1.996 RESID 95 (W): N 121.986 121.986 124.772 -2.786 RESID 95 (W): HA 5.042 5.042 4.548 0.494 RESID 95 (W): CA 54.005 54.005 55.309 -1.304 RESID 95 (W): CB 28.846 28.846 28.617 0.229 RESID 95 (W): H 8.012 8.012 8.452 -0.440 RESID 96 (P): HA 4.490 4.490 4.125 0.365 RESID 96 (P): CA 62.900 62.900 62.572 0.328 RESID 96 (P): CB 31.550 31.550 31.854 -0.304 RESID 97 (L): N 122.075 122.075 123.225 -1.150 RESID 97 (L): HA 4.299 4.299 3.848 0.451 RESID 97 (L): CA 55.206 55.206 55.259 -0.053 RESID 97 (L): CB 42.046 42.046 42.362 -0.316 RESID 97 (L): H 8.224 8.224 7.962 0.262 RESID 98 (G): N 110.020 110.020 107.849 2.171 RESID 98 (G): CA 45.085 45.085 44.744 0.341 RESID 98 (G): H 8.444 8.444 8.966 -0.522 RESID 99 (A): N 123.511 123.511 124.881 -1.370 RESID 99 (A): HA 4.299 4.299 4.696 -0.397 RESID 99 (A): CA 52.249 52.249 51.665 0.584 RESID 99 (A): CB 18.936 18.936 19.883 -0.947 RESID 99 (A): H 8.176 8.176 7.900 0.276 RESID 100 (D): N 119.098 119.098 123.983 -4.885 RESID 100 (D): HA 4.561 4.561 5.073 -0.512 RESID 100 (D): CA 53.912 53.912 54.641 -0.729 RESID 100 (D): CB 40.580 40.580 43.590 -3.010 RESID 100 (D): H 8.383 8.383 8.645 -0.262 RESID 101 (T): N 116.696 116.696 116.044 0.652 RESID 101 (T): HA 4.517 4.517 4.851 -0.334 RESID 101 (T): CA 59.551 59.551 59.639 -0.088 RESID 101 (T): CB 69.589 69.589 70.214 -0.625 RESID 101 (T): H 8.017 8.017 8.101 -0.084 RESID 102 (P): HA 4.336 4.336 4.446 -0.110 RESID 102 (P): CA 62.884 62.884 62.437 0.447 RESID 102 (P): CB 31.767 31.767 32.524 -0.757 RESID 103 (A): N 125.184 125.184 121.657 3.527 RESID 103 (A): HA 4.285 4.285 4.362 -0.077 RESID 103 (A): CA 52.017 52.017 51.045 0.972 RESID 103 (A): CB 18.974 18.974 19.575 -0.601 RESID 103 (A): H 8.333 8.333 8.109 0.224 N HA C CA CB H RESID 51 (E): 1.349 0.065 ----- -0.004 -0.301 -0.080 RESID 52 (F): 1.814 0.053 ----- -0.182 -0.061 0.452 RESID 53 (Q): 1.472 -0.386 ----- -0.049 2.126 -0.803 RESID 54 (F): -0.725 -0.106 ----- -1.011 -2.962 -0.023 RESID 55 (L): 1.631 -0.167 ----- -0.069 -0.510 -0.260 RESID 56 (R): 0.717 -0.174 ----- -0.393 0.299 -0.229 RESID 57 (C): -3.801 -0.410 ----- -0.692 2.975 0.336 RESID 58 (Q): 0.908 0.015 ----- 1.045 1.457 0.706 RESID 59 (Q): 6.385 0.238 ----- 0.015 0.422 1.610 RESID 60 (C): 1.925 0.041 ----- 0.558 4.422 0.638 RESID 61 (Q): -0.869 0.172 ----- 1.107 -0.164 -0.611 RESID 62 (A): 5.453 -0.242 ----- 1.660 -1.039 1.211 RESID 63 (E): -0.504 -0.198 ----- 0.566 -0.511 0.077 RESID 64 (A): -0.167 -0.305 ----- -0.389 -1.905 0.448 RESID 65 (K): -2.577 -0.202 ----- -2.022 -0.531 -0.522 RESID 66 (C): -1.348 -0.094 ----- -2.664 ----- 0.599 RESID 67 (P): ----- -0.283 ----- 0.173 -0.609 ----- RESID 68 (K): 1.496 -0.400 ----- 1.022 -2.650 0.386 RESID 69 (L): 2.186 -0.576 ----- 0.968 0.117 -0.238 RESID 70 (L): 3.364 0.476 ----- -1.679 1.248 0.878 RESID 71 (P): ----- -0.084 ----- 0.257 -0.041 ----- RESID 72 (C): -3.165 -0.329 ----- -0.864 5.280 -0.537 RESID 73 (L): -2.346 -0.073 ----- 1.199 -1.380 0.576 RESID 74 (H): 4.414 0.465 ----- 4.340 -0.143 0.547 RESID 75 (T): 1.615 -0.078 ----- 0.258 -0.105 0.612 RESID 76 (L): 1.263 0.965 ----- -1.442 -0.525 0.736 RESID 77 (C): 2.723 -0.247 ----- 0.648 2.390 1.210 RESID 78 (S): -2.521 -0.145 ----- 0.478 -1.099 0.169 RESID 79 (G): 3.238 ----- ----- -0.014 ----- -0.098 RESID 80 (C): 6.674 -0.532 ----- 3.709 2.869 1.315 RESID 81 (L): -0.863 0.045 ----- -0.466 0.954 0.051 RESID 82 (E): 0.660 -0.094 ----- 0.104 -1.041 0.505 RESID 83 (A): -2.860 0.097 ----- -1.209 -0.438 -0.584 RESID 84 (S): -1.311 0.002 ----- 0.757 0.690 -0.247 RESID 85 (G): 0.439 ----- ----- 0.842 ----- 0.449 RESID 86 (M): 1.227 -0.114 ----- -1.032 -1.187 0.368 RESID 87 (Q): -1.721 0.260 ----- -3.960 1.241 -0.675 RESID 88 (C): 5.165 -0.529 ----- 0.648 4.939 0.050 RESID 89 (P): ----- 0.190 ----- -1.359 -0.245 ----- RESID 90 (I): 6.691 0.050 ----- 2.184 1.977 1.002 RESID 91 (C): 2.828 0.294 ----- 0.174 5.364 0.997 RESID 92 (Q): -2.788 -0.154 ----- 0.024 -1.773 -0.060 RESID 93 (A): 2.433 -0.240 ----- 1.676 -1.240 0.578 RESID 94 (P): ----- -0.130 ----- -0.113 1.996 ----- RESID 95 (W): -2.786 0.494 ----- -1.304 0.229 -0.440 RESID 96 (P): ----- 0.365 ----- 0.328 -0.304 ----- RESID 97 (L): -1.150 0.451 ----- -0.053 -0.316 0.262 RESID 98 (G): 2.171 ----- ----- 0.341 ----- -0.522 RESID 99 (A): -1.370 -0.397 ----- 0.584 -0.947 0.276 RESID 100 (D): -4.885 -0.512 ----- -0.729 -3.010 -0.262 RESID 101 (T): 0.652 -0.334 ----- -0.088 -0.625 -0.084 RESID 102 (P): ----- -0.110 ----- 0.447 -0.757 ----- RESID 103 (A): 3.527 -0.077 ----- 0.972 -0.601 0.224 DATA CS_STAT_INFO N RMS: 2.880 ppm Count: 48 Average Difference: -0.748 +/- 2.811 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 57 Average Difference: 0.028 +/- 0.312 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: 1.330 ppm Count: 54 Average Difference: -0.113 +/- 1.337 ppm DATA CS_STAT_INFO CB RMS: 1.938 ppm Count: 50 Average Difference: -0.260 +/- 1.940 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 48 Average Difference: -0.227 +/- 0.572 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 50 (E): N 120.583 120.583 123.419 -2.836 RESID 50 (E): HA 4.168 4.168 4.691 -0.523 RESID 50 (E): CA 56.824 56.824 55.694 1.130 RESID 50 (E): CB 29.718 29.718 31.363 -1.645 RESID 50 (E): H 8.300 8.300 8.543 -0.243 RESID 51 (E): N 121.142 121.142 120.034 1.108 RESID 51 (E): HA 4.124 4.124 4.784 -0.660 RESID 51 (E): CA 56.362 56.362 55.592 0.770 RESID 51 (E): CB 29.727 29.727 30.614 -0.887 RESID 51 (E): H 8.140 8.140 8.486 -0.346 RESID 52 (F): N 120.500 120.500 122.187 -1.687 RESID 52 (F): HA 4.515 4.515 4.646 -0.131 RESID 52 (F): CA 57.409 57.409 57.395 0.014 RESID 52 (F): CB 39.326 39.326 39.611 -0.285 RESID 52 (F): H 8.106 8.106 8.426 -0.320 RESID 53 (Q): N 121.616 121.616 125.527 -3.911 RESID 53 (Q): HA 4.212 4.212 4.531 -0.319 RESID 53 (Q): CA 55.345 55.345 54.770 0.575 RESID 53 (Q): CB 29.357 29.357 27.555 1.802 RESID 53 (Q): H 8.047 8.047 8.944 -0.897 RESID 54 (F): N 120.217 120.217 119.261 0.956 RESID 54 (F): HA 4.648 4.648 4.774 -0.126 RESID 54 (F): CA 56.824 56.824 57.462 -0.638 RESID 54 (F): CB 39.522 39.522 42.412 -2.890 RESID 54 (F): H 7.956 7.956 7.757 0.199 RESID 55 (L): N 123.391 123.391 121.059 2.332 RESID 55 (L): HA 4.386 4.386 5.007 -0.621 RESID 55 (L): CA 54.421 54.421 53.750 0.671 RESID 55 (L): CB 43.024 43.024 43.644 -0.620 RESID 55 (L): H 8.567 8.567 9.034 -0.467 RESID 56 (R): N 120.442 120.442 119.677 0.765 RESID 56 (R): HA 4.569 4.569 4.762 -0.193 RESID 56 (R): CA 54.553 54.553 54.902 -0.349 RESID 56 (R): CB 31.817 31.817 31.665 0.152 RESID 56 (R): H 8.101 8.101 8.321 -0.220 RESID 57 (C): N 123.891 123.891 127.462 -3.571 RESID 57 (C): HA 3.953 3.953 4.280 -0.327 RESID 57 (C): CA 59.135 59.135 59.876 -0.741 RESID 57 (C): CB 31.290 31.290 28.483 2.807 RESID 57 (C): H 8.828 8.828 8.541 0.287 RESID 58 (Q): N 128.172 128.172 127.167 1.005 RESID 58 (Q): HA 4.121 4.121 4.163 -0.042 RESID 58 (Q): CA 58.528 58.528 57.374 1.154 RESID 58 (Q): CB 29.950 29.950 27.910 2.040 RESID 58 (Q): H 9.222 9.222 8.465 0.757 RESID 59 (Q): N 121.709 121.709 115.206 6.503 RESID 59 (Q): HA 4.589 4.589 4.367 0.222 RESID 59 (Q): CA 57.609 57.609 57.546 0.063 RESID 59 (Q): CB 29.717 29.717 29.214 0.503 RESID 59 (Q): H 9.200 9.200 7.588 1.612 RESID 60 (C): N 119.482 119.482 117.420 2.062 RESID 60 (C): HA 4.794 4.794 4.712 0.082 RESID 60 (C): CA 59.458 59.458 59.364 0.094 RESID 60 (C): CB 32.179 32.179 27.819 4.360 RESID 60 (C): H 8.566 8.566 7.636 0.930 RESID 61 (Q): N 115.153 115.153 115.219 -0.066 RESID 61 (Q): HA 4.153 4.153 3.954 0.199 RESID 61 (Q): CA 57.979 57.979 56.959 1.020 RESID 61 (Q): CB 25.342 25.342 25.636 -0.294 RESID 61 (Q): H 7.672 7.672 8.510 -0.838 RESID 62 (A): N 124.669 124.669 119.239 5.430 RESID 62 (A): HA 4.437 4.437 4.631 -0.194 RESID 62 (A): CA 52.064 52.064 51.171 0.893 RESID 62 (A): CB 20.822 20.822 21.541 -0.719 RESID 62 (A): H 8.728 8.728 7.614 1.114 RESID 63 (E): N 119.649 119.649 118.925 0.724 RESID 63 (E): HA 4.037 4.037 4.233 -0.196 RESID 63 (E): CA 57.332 57.332 57.142 0.190 RESID 63 (E): CB 29.262 29.262 30.082 -0.820 RESID 63 (E): H 8.523 8.523 8.497 0.026 RESID 64 (A): N 128.762 128.762 128.904 -0.142 RESID 64 (A): HA 4.386 4.386 4.712 -0.326 RESID 64 (A): CA 50.354 50.354 50.887 -0.533 RESID 64 (A): CB 18.335 18.335 19.770 -1.435 RESID 64 (A): H 8.581 8.581 8.461 0.120 RESID 65 (K): N 122.223 122.223 124.122 -1.899 RESID 65 (K): HA 4.081 4.081 4.312 -0.231 RESID 65 (K): CA 57.055 57.055 59.357 -2.302 RESID 65 (K): CB 32.306 32.306 32.888 -0.582 RESID 65 (K): H 8.175 8.175 8.696 -0.521 RESID 66 (C): N 117.296 117.296 117.360 -0.064 RESID 66 (C): HA 4.692 4.692 4.820 -0.128 RESID 66 (C): CA 53.727 53.727 55.118 -1.391 RESID 66 (C): H 8.790 8.790 8.231 0.559 RESID 67 (P): HA 4.397 4.397 4.681 -0.284 RESID 67 (P): CA 62.829 62.829 62.745 0.084 RESID 67 (P): CB 31.785 31.785 32.477 -0.692 RESID 68 (K): N 121.724 121.724 119.071 2.653 RESID 68 (K): HA 4.285 4.285 4.682 -0.397 RESID 68 (K): CA 54.929 54.929 54.862 0.067 RESID 68 (K): CB 33.327 33.327 36.536 -3.209 RESID 68 (K): H 8.662 8.662 8.302 0.360 RESID 69 (L): N 125.851 125.851 123.408 2.443 RESID 69 (L): HA 4.474 4.474 4.804 -0.330 RESID 69 (L): CA 54.454 54.454 54.005 0.449 RESID 69 (L): CB 41.720 41.720 41.598 0.122 RESID 69 (L): H 8.320 8.320 8.575 -0.255 RESID 70 (L): N 128.488 128.488 126.598 1.890 RESID 70 (L): HA 4.648 4.648 4.259 0.389 RESID 70 (L): CA 53.127 53.127 54.737 -1.610 RESID 70 (L): CB 42.832 42.832 41.974 0.858 RESID 70 (L): H 8.677 8.677 7.859 0.819 RESID 71 (P): HA 4.276 4.276 4.357 -0.081 RESID 71 (P): CA 64.790 64.790 64.168 0.622 RESID 71 (P): CB 31.460 31.460 31.758 -0.298 RESID 72 (C): N 112.135 112.135 116.655 -4.520 RESID 72 (C): HA 4.274 4.274 4.465 -0.191 RESID 72 (C): CA 57.194 57.194 59.954 -2.760 RESID 72 (C): CB 31.085 31.085 28.770 2.315 RESID 72 (C): H 7.204 7.204 8.360 -1.156 RESID 73 (L): N 114.341 114.341 113.056 1.285 RESID 73 (L): HA 3.868 3.868 4.419 -0.551 RESID 73 (L): CA 56.500 56.500 55.165 1.335 RESID 73 (L): CB 37.671 37.671 40.683 -3.012 RESID 73 (L): H 8.043 8.043 7.616 0.427 RESID 74 (H): N 120.386 120.386 116.913 3.473 RESID 74 (H): HA 4.990 4.990 5.181 -0.191 RESID 74 (H): CA 58.672 58.672 54.580 4.093 RESID 74 (H): CB 31.354 31.354 33.606 -2.252 RESID 74 (H): H 7.831 7.831 7.713 0.118 RESID 75 (T): N 118.963 118.963 116.966 1.997 RESID 75 (T): HA 4.730 4.730 4.882 -0.152 RESID 75 (T): CA 62.185 62.185 62.221 -0.036 RESID 75 (T): CB 69.640 69.640 70.093 -0.453 RESID 75 (T): H 8.889 8.889 8.556 0.333 RESID 76 (L): N 128.330 128.330 126.630 1.700 RESID 76 (L): HA 5.933 5.933 4.966 0.967 RESID 76 (L): CA 51.509 51.509 52.987 -1.478 RESID 76 (L): CB 46.194 46.194 47.192 -0.998 RESID 76 (L): H 8.767 8.767 8.210 0.557 RESID 77 (C): N 119.360 119.360 116.505 2.855 RESID 77 (C): HA 4.732 4.732 4.971 -0.239 RESID 77 (C): CA 56.870 56.870 56.740 0.130 RESID 77 (C): CB 31.698 31.698 29.420 2.278 RESID 77 (C): H 9.510 9.510 8.384 1.126 RESID 78 (S): N 114.841 114.841 118.412 -3.571 RESID 78 (S): HA 4.037 4.037 4.083 -0.046 RESID 78 (S): CA 61.756 61.756 61.650 0.106 RESID 78 (S): CB 62.254 62.254 63.010 -0.756 RESID 78 (S): H 8.593 8.593 8.707 -0.114 RESID 79 (G): N 111.904 111.904 109.039 2.865 RESID 79 (G): CA 46.777 46.777 46.913 -0.136 RESID 79 (G): H 8.391 8.391 8.791 -0.400 RESID 80 (C): N 126.807 126.807 120.439 6.368 RESID 80 (C): HA 3.954 3.954 4.241 -0.287 RESID 80 (C): CA 65.189 65.189 62.363 2.826 RESID 80 (C): CB 28.846 28.846 26.067 2.779 RESID 80 (C): H 9.039 9.039 7.843 1.196 RESID 81 (L): N 120.440 120.440 121.153 -0.713 RESID 81 (L): HA 4.132 4.132 3.990 0.142 RESID 81 (L): CA 57.443 57.443 58.092 -0.649 RESID 81 (L): CB 41.782 41.782 40.707 1.075 RESID 81 (L): H 8.109 8.109 8.100 0.009 RESID 82 (E): N 120.149 120.149 119.328 0.821 RESID 82 (E): HA 4.037 4.037 4.133 -0.096 RESID 82 (E): CA 59.319 59.319 59.223 0.096 RESID 82 (E): CB 28.927 28.927 29.944 -1.016 RESID 82 (E): H 8.432 8.432 7.958 0.474 RESID 83 (A): N 120.334 120.334 123.431 -3.097 RESID 83 (A): HA 4.299 4.299 4.197 0.102 RESID 83 (A): CA 53.543 53.543 54.771 -1.228 RESID 83 (A): CB 18.334 18.334 18.660 -0.326 RESID 83 (A): H 7.715 7.715 8.156 -0.441 RESID 84 (S): N 112.368 112.368 113.553 -1.185 RESID 84 (S): HA 4.494 4.494 4.422 0.072 RESID 84 (S): CA 58.210 58.210 58.203 0.007 RESID 84 (S): CB 63.837 63.837 63.335 0.502 RESID 84 (S): H 7.570 7.570 7.903 -0.333 RESID 85 (G): N 110.612 110.612 109.887 0.725 RESID 85 (G): CA 46.841 46.841 46.095 0.746 RESID 85 (G): H 7.955 7.955 7.500 0.455 RESID 86 (M): N 113.856 113.856 112.882 0.974 RESID 86 (M): HA 3.804 3.804 3.985 -0.181 RESID 86 (M): CA 55.160 55.160 56.171 -1.011 RESID 86 (M): CB 28.494 28.494 29.830 -1.336 RESID 86 (M): H 8.489 8.489 8.168 0.321 RESID 87 (Q): N 116.394 116.394 117.668 -1.274 RESID 87 (Q): HA 4.449 4.449 4.182 0.267 RESID 87 (Q): CA 53.404 53.404 57.682 -4.278 RESID 87 (Q): CB 30.964 30.964 29.814 1.150 RESID 87 (Q): H 7.188 7.188 7.690 -0.502 RESID 88 (C): N 124.484 124.484 119.103 5.381 RESID 88 (C): HA 4.300 4.300 4.845 -0.545 RESID 88 (C): CA 57.101 57.101 56.398 0.703 RESID 88 (C): CB 31.117 31.117 26.623 4.494 RESID 88 (C): H 8.616 8.616 8.636 -0.020 RESID 89 (P): HA 4.509 4.509 4.300 0.209 RESID 89 (P): CA 63.715 63.715 64.648 -0.933 RESID 89 (P): CB 31.717 31.717 32.251 -0.534 RESID 90 (I): N 123.484 123.484 117.321 6.163 RESID 90 (I): HA 3.783 3.783 3.801 -0.018 RESID 90 (I): CA 62.878 62.878 60.810 2.067 RESID 90 (I): CB 37.483 37.483 35.820 1.663 RESID 90 (I): H 8.908 8.908 7.780 1.128 RESID 91 (C): N 120.890 120.890 119.261 1.629 RESID 91 (C): HA 4.517 4.517 3.998 0.519 RESID 91 (C): CA 60.891 60.891 60.971 -0.081 RESID 91 (C): CB 31.244 31.244 25.515 5.729 RESID 91 (C): H 8.587 8.587 8.091 0.496 RESID 92 (Q): N 116.563 116.563 119.975 -3.412 RESID 92 (Q): HA 4.132 4.132 4.108 0.024 RESID 92 (Q): CA 56.824 56.824 57.311 -0.487 RESID 92 (Q): CB 27.216 27.216 28.804 -1.588 RESID 92 (Q): H 7.787 7.787 7.775 0.012 RESID 93 (A): N 125.273 125.273 124.268 1.005 RESID 93 (A): HA 4.561 4.561 4.735 -0.174 RESID 93 (A): CA 50.862 50.862 48.913 1.949 RESID 93 (A): CB 18.415 18.415 19.183 -0.768 RESID 93 (A): H 8.031 8.031 7.838 0.193 RESID 94 (P): HA 4.538 4.538 4.693 -0.155 RESID 94 (P): CA 62.513 62.513 62.983 -0.470 RESID 94 (P): CB 31.684 31.684 31.728 -0.044 RESID 95 (W): N 121.986 121.986 127.685 -5.699 RESID 95 (W): HA 5.042 5.042 4.959 0.083 RESID 95 (W): CA 54.005 54.005 54.155 -0.150 RESID 95 (W): CB 28.846 28.846 29.222 -0.376 RESID 95 (W): H 8.012 8.012 8.278 -0.266 RESID 96 (P): HA 4.490 4.490 4.171 0.319 RESID 96 (P): CA 62.900 62.900 62.650 0.250 RESID 96 (P): CB 31.550 31.550 32.014 -0.464 RESID 97 (L): N 122.075 122.075 117.352 4.723 RESID 97 (L): HA 4.299 4.299 4.192 0.107 RESID 97 (L): CA 55.206 55.206 53.747 1.459 RESID 97 (L): CB 42.046 42.046 43.235 -1.189 RESID 97 (L): H 8.224 8.224 7.605 0.619 RESID 98 (G): N 110.020 110.020 109.028 0.992 RESID 98 (G): CA 45.085 45.085 45.162 -0.077 RESID 98 (G): H 8.444 8.444 8.564 -0.120 RESID 99 (A): N 123.511 123.511 122.290 1.221 RESID 99 (A): HA 4.299 4.299 4.633 -0.334 RESID 99 (A): CA 52.249 52.249 51.820 0.429 RESID 99 (A): CB 18.936 18.936 19.702 -0.766 RESID 99 (A): H 8.176 8.176 8.167 0.009 RESID 100 (D): N 119.098 119.098 121.386 -2.288 RESID 100 (D): HA 4.561 4.561 4.505 0.056 RESID 100 (D): CA 53.912 53.912 54.812 -0.900 RESID 100 (D): CB 40.580 40.580 40.000 0.580 RESID 100 (D): H 8.383 8.383 8.199 0.184 RESID 101 (T): N 116.696 116.696 117.525 -0.829 RESID 101 (T): HA 4.517 4.517 4.427 0.090 RESID 101 (T): CA 59.551 59.551 60.588 -1.037 RESID 101 (T): CB 69.589 69.589 68.508 1.081 RESID 101 (T): H 8.017 8.017 7.830 0.188 RESID 102 (P): HA 4.336 4.336 4.401 -0.065 RESID 102 (P): CA 62.884 62.884 62.463 0.421 RESID 102 (P): CB 31.767 31.767 32.313 -0.546 RESID 103 (A): N 125.184 125.184 121.664 3.520 RESID 103 (A): HA 4.285 4.285 4.397 -0.112 RESID 103 (A): CA 52.017 52.017 51.224 0.793 RESID 103 (A): CB 18.974 18.974 19.991 -1.018 RESID 103 (A): H 8.333 8.333 8.136 0.197 N HA C CA CB H RESID 51 (E): 1.108 -0.660 ----- 0.770 -0.887 -0.346 RESID 52 (F): -1.687 -0.131 ----- 0.014 -0.285 -0.320 RESID 53 (Q): -3.911 -0.319 ----- 0.575 1.802 -0.897 RESID 54 (F): 0.956 -0.126 ----- -0.638 -2.890 0.199 RESID 55 (L): 2.332 -0.621 ----- 0.671 -0.620 -0.467 RESID 56 (R): 0.765 -0.193 ----- -0.349 0.152 -0.220 RESID 57 (C): -3.571 -0.327 ----- -0.741 2.807 0.287 RESID 58 (Q): 1.005 -0.042 ----- 1.154 2.040 0.757 RESID 59 (Q): 6.503 0.222 ----- 0.063 0.503 1.612 RESID 60 (C): 2.062 0.082 ----- 0.094 4.360 0.930 RESID 61 (Q): -0.066 0.199 ----- 1.020 -0.294 -0.838 RESID 62 (A): 5.430 -0.194 ----- 0.893 -0.719 1.114 RESID 63 (E): 0.724 -0.196 ----- 0.190 -0.820 0.026 RESID 64 (A): -0.142 -0.326 ----- -0.533 -1.435 0.120 RESID 65 (K): -1.899 -0.231 ----- -2.302 -0.582 -0.521 RESID 66 (C): -0.064 -0.128 ----- -1.391 ----- 0.559 RESID 67 (P): ----- -0.284 ----- 0.084 -0.692 ----- RESID 68 (K): 2.653 -0.397 ----- 0.067 -3.209 0.360 RESID 69 (L): 2.443 -0.330 ----- 0.449 0.122 -0.255 RESID 70 (L): 1.890 0.389 ----- -1.610 0.858 0.819 RESID 71 (P): ----- -0.081 ----- 0.622 -0.298 ----- RESID 72 (C): -4.520 -0.191 ----- -2.760 2.315 -1.156 RESID 73 (L): 1.285 -0.551 ----- 1.335 -3.012 0.427 RESID 74 (H): 3.473 -0.191 ----- 4.093 -2.252 0.118 RESID 75 (T): 1.997 -0.152 ----- -0.036 -0.453 0.333 RESID 76 (L): 1.700 0.967 ----- -1.478 -0.998 0.557 RESID 77 (C): 2.855 -0.239 ----- 0.130 2.278 1.126 RESID 78 (S): -3.571 -0.046 ----- 0.106 -0.756 -0.114 RESID 79 (G): 2.865 ----- ----- -0.136 ----- -0.400 RESID 80 (C): 6.368 -0.287 ----- 2.826 2.779 1.196 RESID 81 (L): -0.713 0.142 ----- -0.649 1.075 0.009 RESID 82 (E): 0.821 -0.096 ----- 0.096 -1.016 0.474 RESID 83 (A): -3.097 0.102 ----- -1.228 -0.326 -0.441 RESID 84 (S): -1.185 0.072 ----- 0.007 0.502 -0.333 RESID 85 (G): 0.725 ----- ----- 0.746 ----- 0.455 RESID 86 (M): 0.974 -0.181 ----- -1.011 -1.336 0.321 RESID 87 (Q): -1.274 0.267 ----- -4.278 1.150 -0.502 RESID 88 (C): 5.381 -0.545 ----- 0.703 4.494 -0.020 RESID 89 (P): ----- 0.209 ----- -0.933 -0.534 ----- RESID 90 (I): 6.163 -0.018 ----- 2.067 1.663 1.128 RESID 91 (C): 1.629 0.519 ----- -0.081 5.729 0.496 RESID 92 (Q): -3.412 0.024 ----- -0.487 -1.588 0.012 RESID 93 (A): 1.005 -0.174 ----- 1.949 -0.768 0.193 RESID 94 (P): ----- -0.155 ----- -0.470 -0.044 ----- RESID 95 (W): -5.699 0.083 ----- -0.150 -0.376 -0.266 RESID 96 (P): ----- 0.319 ----- 0.250 -0.464 ----- RESID 97 (L): 4.723 0.107 ----- 1.459 -1.189 0.619 RESID 98 (G): 0.992 ----- ----- -0.077 ----- -0.120 RESID 99 (A): 1.221 -0.334 ----- 0.429 -0.766 0.009 RESID 100 (D): -2.288 0.056 ----- -0.900 0.580 0.184 RESID 101 (T): -0.829 0.090 ----- -1.037 1.081 0.188 RESID 102 (P): ----- -0.065 ----- 0.421 -0.546 ----- RESID 103 (A): 3.520 -0.112 ----- 0.793 -1.018 0.197 DATA CS_STAT_INFO N RMS: 2.988 ppm Count: 48 Average Difference: -0.725 +/- 2.930 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 57 Average Difference: 0.070 +/- 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: 1.297 ppm Count: 54 Average Difference: -0.036 +/- 1.309 ppm DATA CS_STAT_INFO CB RMS: 1.824 ppm Count: 50 Average Difference: -0.090 +/- 1.840 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 48 Average Difference: -0.153 +/- 0.580 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 50 (E): N 120.583 120.583 122.645 -2.062 RESID 50 (E): HA 4.168 4.168 4.612 -0.444 RESID 50 (E): CA 56.824 56.824 56.345 0.479 RESID 50 (E): CB 29.718 29.718 30.412 -0.694 RESID 50 (E): H 8.300 8.300 8.514 -0.214 RESID 51 (E): N 121.142 121.142 120.322 0.820 RESID 51 (E): HA 4.124 4.124 4.539 -0.415 RESID 51 (E): CA 56.362 56.362 55.359 1.003 RESID 51 (E): CB 29.727 29.727 30.736 -1.010 RESID 51 (E): H 8.140 8.140 8.706 -0.566 RESID 52 (F): N 120.500 120.500 117.730 2.770 RESID 52 (F): HA 4.515 4.515 4.899 -0.384 RESID 52 (F): CA 57.409 57.409 55.820 1.589 RESID 52 (F): CB 39.326 39.326 40.234 -0.908 RESID 52 (F): H 8.106 8.106 7.322 0.784 RESID 53 (Q): N 121.616 121.616 121.763 -0.147 RESID 53 (Q): HA 4.212 4.212 4.656 -0.444 RESID 53 (Q): CA 55.345 55.345 55.148 0.197 RESID 53 (Q): CB 29.357 29.357 27.425 1.932 RESID 53 (Q): H 8.047 8.047 8.854 -0.807 RESID 54 (F): N 120.217 120.217 118.842 1.375 RESID 54 (F): HA 4.648 4.648 4.767 -0.119 RESID 54 (F): CA 56.824 56.824 58.094 -1.270 RESID 54 (F): CB 39.522 39.522 42.530 -3.008 RESID 54 (F): H 7.956 7.956 7.884 0.072 RESID 55 (L): N 123.391 123.391 120.874 2.517 RESID 55 (L): HA 4.386 4.386 4.812 -0.426 RESID 55 (L): CA 54.421 54.421 53.810 0.611 RESID 55 (L): CB 43.024 43.024 43.649 -0.625 RESID 55 (L): H 8.567 8.567 8.904 -0.337 RESID 56 (R): N 120.442 120.442 119.545 0.897 RESID 56 (R): HA 4.569 4.569 4.757 -0.188 RESID 56 (R): CA 54.553 54.553 54.903 -0.350 RESID 56 (R): CB 31.817 31.817 31.706 0.111 RESID 56 (R): H 8.101 8.101 8.333 -0.232 RESID 57 (C): N 123.891 123.891 127.198 -3.307 RESID 57 (C): HA 3.953 3.953 4.267 -0.314 RESID 57 (C): CA 59.135 59.135 60.044 -0.909 RESID 57 (C): CB 31.290 31.290 28.603 2.687 RESID 57 (C): H 8.828 8.828 8.606 0.222 RESID 58 (Q): N 128.172 128.172 127.071 1.101 RESID 58 (Q): HA 4.121 4.121 4.100 0.021 RESID 58 (Q): CA 58.528 58.528 57.211 1.317 RESID 58 (Q): CB 29.950 29.950 27.552 2.397 RESID 58 (Q): H 9.222 9.222 8.402 0.820 RESID 59 (Q): N 121.709 121.709 115.684 6.025 RESID 59 (Q): HA 4.589 4.589 4.302 0.287 RESID 59 (Q): CA 57.609 57.609 57.626 -0.017 RESID 59 (Q): CB 29.717 29.717 29.094 0.623 RESID 59 (Q): H 9.200 9.200 7.492 1.708 RESID 60 (C): N 119.482 119.482 117.459 2.023 RESID 60 (C): HA 4.794 4.794 4.689 0.105 RESID 60 (C): CA 59.458 59.458 59.419 0.039 RESID 60 (C): CB 32.179 32.179 27.958 4.221 RESID 60 (C): H 8.566 8.566 7.627 0.939 RESID 61 (Q): N 115.153 115.153 115.099 0.054 RESID 61 (Q): HA 4.153 4.153 3.939 0.214 RESID 61 (Q): CA 57.979 57.979 56.574 1.405 RESID 61 (Q): CB 25.342 25.342 25.489 -0.147 RESID 61 (Q): H 7.672 7.672 8.557 -0.885 RESID 62 (A): N 124.669 124.669 119.850 4.819 RESID 62 (A): HA 4.437 4.437 4.555 -0.118 RESID 62 (A): CA 52.064 52.064 51.155 0.909 RESID 62 (A): CB 20.822 20.822 21.393 -0.571 RESID 62 (A): H 8.728 8.728 7.560 1.168 RESID 63 (E): N 119.649 119.649 118.906 0.743 RESID 63 (E): HA 4.037 4.037 4.253 -0.216 RESID 63 (E): CA 57.332 57.332 57.416 -0.084 RESID 63 (E): CB 29.262 29.262 29.851 -0.589 RESID 63 (E): H 8.523 8.523 8.460 0.063 RESID 64 (A): N 128.762 128.762 129.193 -0.431 RESID 64 (A): HA 4.386 4.386 4.675 -0.289 RESID 64 (A): CA 50.354 50.354 51.046 -0.692 RESID 64 (A): CB 18.335 18.335 19.995 -1.660 RESID 64 (A): H 8.581 8.581 8.399 0.182 RESID 65 (K): N 122.223 122.223 124.659 -2.436 RESID 65 (K): HA 4.081 4.081 4.318 -0.237 RESID 65 (K): CA 57.055 57.055 59.074 -2.019 RESID 65 (K): CB 32.306 32.306 32.847 -0.541 RESID 65 (K): H 8.175 8.175 8.820 -0.645 RESID 66 (C): N 117.296 117.296 118.844 -1.548 RESID 66 (C): HA 4.692 4.692 4.759 -0.067 RESID 66 (C): CA 53.727 53.727 55.409 -1.682 RESID 66 (C): H 8.790 8.790 8.122 0.668 RESID 67 (P): HA 4.397 4.397 4.661 -0.264 RESID 67 (P): CA 62.829 62.829 62.614 0.215 RESID 67 (P): CB 31.785 31.785 32.537 -0.752 RESID 68 (K): N 121.724 121.724 120.875 0.849 RESID 68 (K): HA 4.285 4.285 4.749 -0.464 RESID 68 (K): CA 54.929 54.929 53.920 1.009 RESID 68 (K): CB 33.327 33.327 35.964 -2.637 RESID 68 (K): H 8.662 8.662 8.111 0.551 RESID 69 (L): N 125.851 125.851 123.995 1.856 RESID 69 (L): HA 4.474 4.474 5.082 -0.608 RESID 69 (L): CA 54.454 54.454 53.523 0.931 RESID 69 (L): CB 41.720 41.720 42.403 -0.682 RESID 69 (L): H 8.320 8.320 8.543 -0.223 RESID 70 (L): N 128.488 128.488 125.820 2.668 RESID 70 (L): HA 4.648 4.648 4.253 0.395 RESID 70 (L): CA 53.127 53.127 54.359 -1.232 RESID 70 (L): CB 42.832 42.832 40.663 2.169 RESID 70 (L): H 8.677 8.677 7.897 0.780 RESID 71 (P): HA 4.276 4.276 4.411 -0.135 RESID 71 (P): CA 64.790 64.790 64.503 0.287 RESID 71 (P): CB 31.460 31.460 31.530 -0.070 RESID 72 (C): N 112.135 112.135 115.145 -3.010 RESID 72 (C): HA 4.274 4.274 4.603 -0.329 RESID 72 (C): CA 57.194 57.194 58.120 -0.926 RESID 72 (C): CB 31.085 31.085 26.385 4.700 RESID 72 (C): H 7.204 7.204 7.853 -0.649 RESID 73 (L): N 114.341 114.341 117.107 -2.766 RESID 73 (L): HA 3.868 3.868 3.967 -0.099 RESID 73 (L): CA 56.500 56.500 55.276 1.224 RESID 73 (L): CB 37.671 37.671 38.835 -1.164 RESID 73 (L): H 8.043 8.043 7.431 0.612 RESID 74 (H): N 120.386 120.386 116.794 3.592 RESID 74 (H): HA 4.990 4.990 5.151 -0.161 RESID 74 (H): CA 58.672 58.672 54.302 4.370 RESID 74 (H): CB 31.354 31.354 32.090 -0.736 RESID 74 (H): H 7.831 7.831 7.622 0.209 RESID 75 (T): N 118.963 118.963 116.774 2.189 RESID 75 (T): HA 4.730 4.730 4.687 0.043 RESID 75 (T): CA 62.185 62.185 62.454 -0.269 RESID 75 (T): CB 69.640 69.640 69.884 -0.244 RESID 75 (T): H 8.889 8.889 8.427 0.462 RESID 76 (L): N 128.330 128.330 126.989 1.341 RESID 76 (L): HA 5.933 5.933 4.936 0.997 RESID 76 (L): CA 51.509 51.509 53.156 -1.647 RESID 76 (L): CB 46.194 46.194 47.239 -1.045 RESID 76 (L): H 8.767 8.767 8.190 0.577 RESID 77 (C): N 119.360 119.360 116.726 2.634 RESID 77 (C): HA 4.732 4.732 4.995 -0.263 RESID 77 (C): CA 56.870 56.870 56.374 0.496 RESID 77 (C): CB 31.698 31.698 29.380 2.318 RESID 77 (C): H 9.510 9.510 8.295 1.215 RESID 78 (S): N 114.841 114.841 116.901 -2.060 RESID 78 (S): HA 4.037 4.037 4.282 -0.245 RESID 78 (S): CA 61.756 61.756 61.496 0.260 RESID 78 (S): CB 62.254 62.254 63.412 -1.158 RESID 78 (S): H 8.593 8.593 8.421 0.172 RESID 79 (G): N 111.904 111.904 108.570 3.334 RESID 79 (G): CA 46.777 46.777 46.755 0.022 RESID 79 (G): H 8.391 8.391 8.531 -0.140 RESID 80 (C): N 126.807 126.807 120.004 6.803 RESID 80 (C): HA 3.954 3.954 4.486 -0.532 RESID 80 (C): CA 65.189 65.189 61.391 3.799 RESID 80 (C): CB 28.846 28.846 25.955 2.891 RESID 80 (C): H 9.039 9.039 7.719 1.320 RESID 81 (L): N 120.440 120.440 121.545 -1.105 RESID 81 (L): HA 4.132 4.132 4.049 0.083 RESID 81 (L): CA 57.443 57.443 57.834 -0.391 RESID 81 (L): CB 41.782 41.782 40.758 1.024 RESID 81 (L): H 8.109 8.109 8.117 -0.008 RESID 82 (E): N 120.149 120.149 119.541 0.608 RESID 82 (E): HA 4.037 4.037 4.123 -0.086 RESID 82 (E): CA 59.319 59.319 59.272 0.047 RESID 82 (E): CB 28.927 28.927 29.874 -0.947 RESID 82 (E): H 8.432 8.432 7.976 0.456 RESID 83 (A): N 120.334 120.334 122.978 -2.644 RESID 83 (A): HA 4.299 4.299 4.218 0.081 RESID 83 (A): CA 53.543 53.543 54.715 -1.172 RESID 83 (A): CB 18.334 18.334 18.862 -0.528 RESID 83 (A): H 7.715 7.715 8.086 -0.371 RESID 84 (S): N 112.368 112.368 113.795 -1.427 RESID 84 (S): HA 4.494 4.494 4.597 -0.103 RESID 84 (S): CA 58.210 58.210 57.696 0.514 RESID 84 (S): CB 63.837 63.837 63.483 0.354 RESID 84 (S): H 7.570 7.570 7.875 -0.305 RESID 85 (G): N 110.612 110.612 110.107 0.505 RESID 85 (G): CA 46.841 46.841 46.053 0.788 RESID 85 (G): H 7.955 7.955 7.436 0.519 RESID 86 (M): N 113.856 113.856 113.350 0.506 RESID 86 (M): HA 3.804 3.804 3.950 -0.146 RESID 86 (M): CA 55.160 55.160 56.239 -1.079 RESID 86 (M): CB 28.494 28.494 29.818 -1.324 RESID 86 (M): H 8.489 8.489 8.236 0.253 RESID 87 (Q): N 116.394 116.394 118.341 -1.947 RESID 87 (Q): HA 4.449 4.449 4.243 0.206 RESID 87 (Q): CA 53.404 53.404 57.258 -3.854 RESID 87 (Q): CB 30.964 30.964 30.238 0.727 RESID 87 (Q): H 7.188 7.188 7.748 -0.560 RESID 88 (C): N 124.484 124.484 119.069 5.415 RESID 88 (C): HA 4.300 4.300 4.789 -0.489 RESID 88 (C): CA 57.101 57.101 57.332 -0.231 RESID 88 (C): CB 31.117 31.117 26.637 4.481 RESID 88 (C): H 8.616 8.616 8.601 0.015 RESID 89 (P): HA 4.509 4.509 4.323 0.186 RESID 89 (P): CA 63.715 63.715 65.184 -1.469 RESID 89 (P): CB 31.717 31.717 31.952 -0.235 RESID 90 (I): N 123.484 123.484 116.614 6.870 RESID 90 (I): HA 3.783 3.783 3.737 0.046 RESID 90 (I): CA 62.878 62.878 60.658 2.220 RESID 90 (I): CB 37.483 37.483 35.564 1.919 RESID 90 (I): H 8.908 8.908 7.937 0.971 RESID 91 (C): N 120.890 120.890 117.505 3.385 RESID 91 (C): HA 4.517 4.517 4.289 0.228 RESID 91 (C): CA 60.891 60.891 60.001 0.890 RESID 91 (C): CB 31.244 31.244 25.868 5.376 RESID 91 (C): H 8.587 8.587 7.609 0.978 RESID 92 (Q): N 116.563 116.563 118.832 -2.269 RESID 92 (Q): HA 4.132 4.132 4.080 0.052 RESID 92 (Q): CA 56.824 56.824 57.690 -0.866 RESID 92 (Q): CB 27.216 27.216 29.005 -1.789 RESID 92 (Q): H 7.787 7.787 7.750 0.037 RESID 93 (A): N 125.273 125.273 120.751 4.522 RESID 93 (A): HA 4.561 4.561 4.759 -0.198 RESID 93 (A): CA 50.862 50.862 49.753 1.109 RESID 93 (A): CB 18.415 18.415 20.482 -2.067 RESID 93 (A): H 8.031 8.031 7.389 0.642 RESID 94 (P): HA 4.538 4.538 4.578 -0.040 RESID 94 (P): CA 62.513 62.513 62.533 -0.020 RESID 94 (P): CB 31.684 31.684 29.789 1.895 RESID 95 (W): N 121.986 121.986 124.666 -2.680 RESID 95 (W): HA 5.042 5.042 4.692 0.350 RESID 95 (W): CA 54.005 54.005 54.402 -0.397 RESID 95 (W): CB 28.846 28.846 27.961 0.885 RESID 95 (W): H 8.012 8.012 8.376 -0.364 RESID 96 (P): HA 4.490 4.490 4.163 0.327 RESID 96 (P): CA 62.900 62.900 62.568 0.332 RESID 96 (P): CB 31.550 31.550 31.570 -0.020 RESID 97 (L): N 122.075 122.075 121.471 0.604 RESID 97 (L): HA 4.299 4.299 4.257 0.042 RESID 97 (L): CA 55.206 55.206 53.893 1.313 RESID 97 (L): CB 42.046 42.046 43.114 -1.068 RESID 97 (L): H 8.224 8.224 7.787 0.437 RESID 98 (G): N 110.020 110.020 106.807 3.213 RESID 98 (G): CA 45.085 45.085 45.431 -0.346 RESID 98 (G): H 8.444 8.444 8.308 0.136 RESID 99 (A): N 123.511 123.511 122.472 1.039 RESID 99 (A): HA 4.299 4.299 4.599 -0.300 RESID 99 (A): CA 52.249 52.249 51.652 0.597 RESID 99 (A): CB 18.936 18.936 19.578 -0.642 RESID 99 (A): H 8.176 8.176 8.173 0.003 RESID 100 (D): N 119.098 119.098 119.095 0.003 RESID 100 (D): HA 4.561 4.561 4.414 0.147 RESID 100 (D): CA 53.912 53.912 54.354 -0.442 RESID 100 (D): CB 40.580 40.580 39.990 0.590 RESID 100 (D): H 8.383 8.383 7.931 0.452 RESID 101 (T): N 116.696 116.696 115.610 1.086 RESID 101 (T): HA 4.517 4.517 4.400 0.117 RESID 101 (T): CA 59.551 59.551 60.440 -0.889 RESID 101 (T): CB 69.589 69.589 68.624 0.965 RESID 101 (T): H 8.017 8.017 7.963 0.054 RESID 102 (P): HA 4.336 4.336 4.395 -0.059 RESID 102 (P): CA 62.884 62.884 62.550 0.334 RESID 102 (P): CB 31.767 31.767 32.452 -0.684 RESID 103 (A): N 125.184 125.184 122.099 3.085 RESID 103 (A): HA 4.285 4.285 4.400 -0.115 RESID 103 (A): CA 52.017 52.017 51.225 0.792 RESID 103 (A): CB 18.974 18.974 19.897 -0.923 RESID 103 (A): H 8.333 8.333 8.161 0.172 N HA C CA CB H RESID 51 (E): 0.820 -0.415 ----- 1.003 -1.010 -0.566 RESID 52 (F): 2.770 -0.384 ----- 1.589 -0.908 0.784 RESID 53 (Q): -0.147 -0.444 ----- 0.197 1.932 -0.807 RESID 54 (F): 1.375 -0.119 ----- -1.270 -3.008 0.072 RESID 55 (L): 2.517 -0.426 ----- 0.611 -0.625 -0.337 RESID 56 (R): 0.897 -0.188 ----- -0.350 0.111 -0.232 RESID 57 (C): -3.307 -0.314 ----- -0.909 2.687 0.222 RESID 58 (Q): 1.101 0.021 ----- 1.317 2.397 0.820 RESID 59 (Q): 6.025 0.287 ----- -0.017 0.623 1.708 RESID 60 (C): 2.023 0.105 ----- 0.039 4.221 0.939 RESID 61 (Q): 0.054 0.214 ----- 1.405 -0.147 -0.885 RESID 62 (A): 4.819 -0.118 ----- 0.909 -0.571 1.168 RESID 63 (E): 0.743 -0.216 ----- -0.084 -0.589 0.063 RESID 64 (A): -0.431 -0.289 ----- -0.692 -1.660 0.182 RESID 65 (K): -2.436 -0.237 ----- -2.019 -0.541 -0.645 RESID 66 (C): -1.548 -0.067 ----- -1.682 ----- 0.668 RESID 67 (P): ----- -0.264 ----- 0.215 -0.752 ----- RESID 68 (K): 0.849 -0.464 ----- 1.009 -2.637 0.551 RESID 69 (L): 1.856 -0.608 ----- 0.931 -0.682 -0.223 RESID 70 (L): 2.668 0.395 ----- -1.232 2.169 0.780 RESID 71 (P): ----- -0.135 ----- 0.287 -0.070 ----- RESID 72 (C): -3.010 -0.329 ----- -0.926 4.700 -0.649 RESID 73 (L): -2.766 -0.099 ----- 1.224 -1.164 0.612 RESID 74 (H): 3.592 -0.161 ----- 4.370 -0.736 0.209 RESID 75 (T): 2.189 0.043 ----- -0.269 -0.244 0.462 RESID 76 (L): 1.341 0.997 ----- -1.647 -1.045 0.577 RESID 77 (C): 2.634 -0.263 ----- 0.496 2.318 1.215 RESID 78 (S): -2.060 -0.245 ----- 0.260 -1.158 0.172 RESID 79 (G): 3.334 ----- ----- 0.022 ----- -0.140 RESID 80 (C): 6.803 -0.532 ----- 3.799 2.891 1.320 RESID 81 (L): -1.105 0.083 ----- -0.391 1.024 -0.008 RESID 82 (E): 0.608 -0.086 ----- 0.047 -0.947 0.456 RESID 83 (A): -2.644 0.081 ----- -1.172 -0.528 -0.371 RESID 84 (S): -1.427 -0.103 ----- 0.514 0.354 -0.305 RESID 85 (G): 0.505 ----- ----- 0.788 ----- 0.519 RESID 86 (M): 0.506 -0.146 ----- -1.079 -1.324 0.253 RESID 87 (Q): -1.947 0.206 ----- -3.854 0.727 -0.560 RESID 88 (C): 5.415 -0.489 ----- -0.231 4.481 0.015 RESID 89 (P): ----- 0.186 ----- -1.469 -0.235 ----- RESID 90 (I): 6.870 0.046 ----- 2.220 1.919 0.971 RESID 91 (C): 3.385 0.228 ----- 0.890 5.376 0.978 RESID 92 (Q): -2.269 0.052 ----- -0.866 -1.789 0.037 RESID 93 (A): 4.522 -0.198 ----- 1.109 -2.067 0.642 RESID 94 (P): ----- -0.040 ----- -0.020 1.895 ----- RESID 95 (W): -2.680 0.350 ----- -0.397 0.885 -0.364 RESID 96 (P): ----- 0.327 ----- 0.332 -0.020 ----- RESID 97 (L): 0.604 0.042 ----- 1.313 -1.068 0.437 RESID 98 (G): 3.213 ----- ----- -0.346 ----- 0.136 RESID 99 (A): 1.039 -0.300 ----- 0.597 -0.642 0.003 RESID 100 (D): 0.003 0.147 ----- -0.442 0.590 0.452 RESID 101 (T): 1.086 0.117 ----- -0.889 0.965 0.054 RESID 102 (P): ----- -0.059 ----- 0.334 -0.684 ----- RESID 103 (A): 3.085 -0.115 ----- 0.792 -0.923 0.172 DATA CS_STAT_INFO N RMS: 2.816 ppm Count: 48 Average Difference: -1.029 +/- 2.649 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 57 Average Difference: 0.054 +/- 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: 1.317 ppm Count: 54 Average Difference: -0.127 +/- 1.323 ppm DATA CS_STAT_INFO CB RMS: 1.880 ppm Count: 50 Average Difference: -0.276 +/- 1.878 ppm DATA CS_STAT_INFO HN RMS: 0.629 ppm Count: 48 Average Difference: -0.236 +/- 0.589 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 50 (E): N 120.583 120.583 121.286 -0.703 RESID 50 (E): HA 4.168 4.168 4.541 -0.373 RESID 50 (E): CA 56.824 56.824 56.175 0.649 RESID 50 (E): CB 29.718 29.718 30.063 -0.345 RESID 50 (E): H 8.300 8.300 8.341 -0.041 RESID 51 (E): N 121.142 121.142 123.117 -1.975 RESID 51 (E): HA 4.124 4.124 4.327 -0.203 RESID 51 (E): CA 56.362 56.362 57.625 -1.263 RESID 51 (E): CB 29.727 29.727 30.469 -0.742 RESID 51 (E): H 8.140 8.140 8.925 -0.785 RESID 52 (F): N 120.500 120.500 119.046 1.454 RESID 52 (F): HA 4.515 4.515 4.701 -0.186 RESID 52 (F): CA 57.409 57.409 58.115 -0.706 RESID 52 (F): CB 39.326 39.326 40.684 -1.358 RESID 52 (F): H 8.106 8.106 7.764 0.342 RESID 53 (Q): N 121.616 121.616 125.076 -3.460 RESID 53 (Q): HA 4.212 4.212 4.366 -0.154 RESID 53 (Q): CA 55.345 55.345 54.904 0.441 RESID 53 (Q): CB 29.357 29.357 26.857 2.500 RESID 53 (Q): H 8.047 8.047 8.106 -0.059 RESID 54 (F): N 120.217 120.217 121.114 -0.897 RESID 54 (F): HA 4.648 4.648 4.588 0.060 RESID 54 (F): CA 56.824 56.824 56.988 -0.164 RESID 54 (F): CB 39.522 39.522 40.605 -1.083 RESID 54 (F): H 7.956 7.956 7.638 0.318 RESID 55 (L): N 123.391 123.391 124.816 -1.425 RESID 55 (L): HA 4.386 4.386 4.544 -0.158 RESID 55 (L): CA 54.421 54.421 54.153 0.268 RESID 55 (L): CB 43.024 43.024 42.428 0.595 RESID 55 (L): H 8.567 8.567 8.501 0.066 RESID 56 (R): N 120.442 120.442 119.062 1.380 RESID 56 (R): HA 4.569 4.569 4.612 -0.043 RESID 56 (R): CA 54.553 54.553 55.066 -0.513 RESID 56 (R): CB 31.817 31.817 31.444 0.373 RESID 56 (R): H 8.101 8.101 8.145 -0.044 RESID 57 (C): N 123.891 123.891 127.444 -3.553 RESID 57 (C): HA 3.953 3.953 4.300 -0.347 RESID 57 (C): CA 59.135 59.135 59.734 -0.599 RESID 57 (C): CB 31.290 31.290 28.092 3.198 RESID 57 (C): H 8.828 8.828 8.459 0.369 RESID 58 (Q): N 128.172 128.172 127.090 1.082 RESID 58 (Q): HA 4.121 4.121 3.954 0.167 RESID 58 (Q): CA 58.528 58.528 57.383 1.145 RESID 58 (Q): CB 29.950 29.950 28.007 1.943 RESID 58 (Q): H 9.222 9.222 8.310 0.912 RESID 59 (Q): N 121.709 121.709 115.373 6.336 RESID 59 (Q): HA 4.589 4.589 4.330 0.259 RESID 59 (Q): CA 57.609 57.609 57.624 -0.015 RESID 59 (Q): CB 29.717 29.717 29.184 0.532 RESID 59 (Q): H 9.200 9.200 7.550 1.650 RESID 60 (C): N 119.482 119.482 117.449 2.033 RESID 60 (C): HA 4.794 4.794 4.694 0.100 RESID 60 (C): CA 59.458 59.458 59.471 -0.013 RESID 60 (C): CB 32.179 32.179 27.969 4.210 RESID 60 (C): H 8.566 8.566 7.628 0.938 RESID 61 (Q): N 115.153 115.153 115.141 0.012 RESID 61 (Q): HA 4.153 4.153 3.936 0.217 RESID 61 (Q): CA 57.979 57.979 56.879 1.100 RESID 61 (Q): CB 25.342 25.342 25.637 -0.295 RESID 61 (Q): H 7.672 7.672 8.482 -0.810 RESID 62 (A): N 124.669 124.669 119.202 5.467 RESID 62 (A): HA 4.437 4.437 4.638 -0.201 RESID 62 (A): CA 52.064 52.064 51.242 0.822 RESID 62 (A): CB 20.822 20.822 21.392 -0.570 RESID 62 (A): H 8.728 8.728 7.579 1.149 RESID 63 (E): N 119.649 119.649 118.853 0.796 RESID 63 (E): HA 4.037 4.037 4.197 -0.160 RESID 63 (E): CA 57.332 57.332 57.447 -0.115 RESID 63 (E): CB 29.262 29.262 29.814 -0.552 RESID 63 (E): H 8.523 8.523 8.463 0.060 RESID 64 (A): N 128.762 128.762 128.770 -0.008 RESID 64 (A): HA 4.386 4.386 4.639 -0.253 RESID 64 (A): CA 50.354 50.354 50.896 -0.542 RESID 64 (A): CB 18.335 18.335 19.660 -1.325 RESID 64 (A): H 8.581 8.581 8.425 0.157 RESID 65 (K): N 122.223 122.223 124.717 -2.494 RESID 65 (K): HA 4.081 4.081 4.269 -0.188 RESID 65 (K): CA 57.055 57.055 58.999 -1.944 RESID 65 (K): CB 32.306 32.306 32.856 -0.550 RESID 65 (K): H 8.175 8.175 8.658 -0.483 RESID 66 (C): N 117.296 117.296 117.797 -0.501 RESID 66 (C): HA 4.692 4.692 4.792 -0.100 RESID 66 (C): CA 53.727 53.727 56.456 -2.729 RESID 66 (C): H 8.790 8.790 8.339 0.451 RESID 67 (P): HA 4.397 4.397 4.615 -0.218 RESID 67 (P): CA 62.829 62.829 62.517 0.311 RESID 67 (P): CB 31.785 31.785 32.416 -0.631 RESID 68 (K): N 121.724 121.724 118.565 3.159 RESID 68 (K): HA 4.285 4.285 4.654 -0.369 RESID 68 (K): CA 54.929 54.929 55.066 -0.137 RESID 68 (K): CB 33.327 33.327 36.621 -3.294 RESID 68 (K): H 8.662 8.662 8.230 0.432 RESID 69 (L): N 125.851 125.851 123.662 2.189 RESID 69 (L): HA 4.474 4.474 5.030 -0.556 RESID 69 (L): CA 54.454 54.454 53.675 0.779 RESID 69 (L): CB 41.720 41.720 41.266 0.454 RESID 69 (L): H 8.320 8.320 8.593 -0.273 RESID 70 (L): N 128.488 128.488 125.181 3.307 RESID 70 (L): HA 4.648 4.648 4.190 0.458 RESID 70 (L): CA 53.127 53.127 54.846 -1.719 RESID 70 (L): CB 42.832 42.832 41.666 1.166 RESID 70 (L): H 8.677 8.677 7.785 0.892 RESID 71 (P): HA 4.276 4.276 4.367 -0.091 RESID 71 (P): CA 64.790 64.790 64.542 0.248 RESID 71 (P): CB 31.460 31.460 31.509 -0.049 RESID 72 (C): N 112.135 112.135 115.320 -3.185 RESID 72 (C): HA 4.274 4.274 4.561 -0.287 RESID 72 (C): CA 57.194 57.194 58.152 -0.958 RESID 72 (C): CB 31.085 31.085 25.892 5.193 RESID 72 (C): H 7.204 7.204 7.787 -0.583 RESID 73 (L): N 114.341 114.341 116.172 -1.831 RESID 73 (L): HA 3.868 3.868 4.121 -0.253 RESID 73 (L): CA 56.500 56.500 55.329 1.171 RESID 73 (L): CB 37.671 37.671 38.932 -1.261 RESID 73 (L): H 8.043 8.043 7.438 0.605 RESID 74 (H): N 120.386 120.386 115.681 4.705 RESID 74 (H): HA 4.990 4.990 5.081 -0.091 RESID 74 (H): CA 58.672 58.672 53.542 5.130 RESID 74 (H): CB 31.354 31.354 32.048 -0.694 RESID 74 (H): H 7.831 7.831 7.309 0.522 RESID 75 (T): N 118.963 118.963 117.130 1.833 RESID 75 (T): HA 4.730 4.730 4.771 -0.041 RESID 75 (T): CA 62.185 62.185 62.392 -0.207 RESID 75 (T): CB 69.640 69.640 69.545 0.095 RESID 75 (T): H 8.889 8.889 8.320 0.569 RESID 76 (L): N 128.330 128.330 126.863 1.467 RESID 76 (L): HA 5.933 5.933 4.956 0.977 RESID 76 (L): CA 51.509 51.509 52.954 -1.445 RESID 76 (L): CB 46.194 46.194 46.980 -0.786 RESID 76 (L): H 8.767 8.767 8.046 0.721 RESID 77 (C): N 119.360 119.360 116.128 3.232 RESID 77 (C): HA 4.732 4.732 4.939 -0.207 RESID 77 (C): CA 56.870 56.870 56.776 0.094 RESID 77 (C): CB 31.698 31.698 29.559 2.139 RESID 77 (C): H 9.510 9.510 8.282 1.228 RESID 78 (S): N 114.841 114.841 118.748 -3.907 RESID 78 (S): HA 4.037 4.037 4.098 -0.061 RESID 78 (S): CA 61.756 61.756 62.001 -0.245 RESID 78 (S): CB 62.254 62.254 63.056 -0.802 RESID 78 (S): H 8.593 8.593 8.712 -0.119 RESID 79 (G): N 111.904 111.904 107.778 4.126 RESID 79 (G): CA 46.777 46.777 46.894 -0.117 RESID 79 (G): H 8.391 8.391 8.521 -0.130 RESID 80 (C): N 126.807 126.807 119.524 7.283 RESID 80 (C): HA 3.954 3.954 4.275 -0.321 RESID 80 (C): CA 65.189 65.189 62.168 3.021 RESID 80 (C): CB 28.846 28.846 26.102 2.744 RESID 80 (C): H 9.039 9.039 7.846 1.193 RESID 81 (L): N 120.440 120.440 121.558 -1.118 RESID 81 (L): HA 4.132 4.132 4.046 0.086 RESID 81 (L): CA 57.443 57.443 57.940 -0.497 RESID 81 (L): CB 41.782 41.782 40.861 0.921 RESID 81 (L): H 8.109 8.109 8.072 0.037 RESID 82 (E): N 120.149 120.149 119.337 0.812 RESID 82 (E): HA 4.037 4.037 4.129 -0.092 RESID 82 (E): CA 59.319 59.319 59.175 0.144 RESID 82 (E): CB 28.927 28.927 29.910 -0.983 RESID 82 (E): H 8.432 8.432 7.932 0.500 RESID 83 (A): N 120.334 120.334 123.103 -2.769 RESID 83 (A): HA 4.299 4.299 4.229 0.070 RESID 83 (A): CA 53.543 53.543 54.630 -1.087 RESID 83 (A): CB 18.334 18.334 18.787 -0.453 RESID 83 (A): H 7.715 7.715 8.026 -0.311 RESID 84 (S): N 112.368 112.368 113.686 -1.318 RESID 84 (S): HA 4.494 4.494 4.445 0.049 RESID 84 (S): CA 58.210 58.210 58.041 0.169 RESID 84 (S): CB 63.837 63.837 63.338 0.499 RESID 84 (S): H 7.570 7.570 7.898 -0.328 RESID 85 (G): N 110.612 110.612 109.697 0.915 RESID 85 (G): CA 46.841 46.841 46.074 0.767 RESID 85 (G): H 7.955 7.955 7.382 0.573 RESID 86 (M): N 113.856 113.856 113.252 0.604 RESID 86 (M): HA 3.804 3.804 3.970 -0.166 RESID 86 (M): CA 55.160 55.160 56.181 -1.021 RESID 86 (M): CB 28.494 28.494 29.938 -1.444 RESID 86 (M): H 8.489 8.489 8.180 0.309 RESID 87 (Q): N 116.394 116.394 117.523 -1.129 RESID 87 (Q): HA 4.449 4.449 4.196 0.253 RESID 87 (Q): CA 53.404 53.404 57.599 -4.195 RESID 87 (Q): CB 30.964 30.964 29.944 1.020 RESID 87 (Q): H 7.188 7.188 7.647 -0.459 RESID 88 (C): N 124.484 124.484 119.106 5.378 RESID 88 (C): HA 4.300 4.300 4.876 -0.576 RESID 88 (C): CA 57.101 57.101 56.978 0.123 RESID 88 (C): CB 31.117 31.117 26.928 4.189 RESID 88 (C): H 8.616 8.616 8.671 -0.055 RESID 89 (P): HA 4.509 4.509 4.339 0.170 RESID 89 (P): CA 63.715 63.715 64.951 -1.236 RESID 89 (P): CB 31.717 31.717 32.020 -0.303 RESID 90 (I): N 123.484 123.484 118.869 4.615 RESID 90 (I): HA 3.783 3.783 3.792 -0.009 RESID 90 (I): CA 62.878 62.878 61.995 0.883 RESID 90 (I): CB 37.483 37.483 35.771 1.712 RESID 90 (I): H 8.908 8.908 7.955 0.953 RESID 91 (C): N 120.890 120.890 116.387 4.503 RESID 91 (C): HA 4.517 4.517 4.199 0.318 RESID 91 (C): CA 60.891 60.891 60.800 0.091 RESID 91 (C): CB 31.244 31.244 26.124 5.120 RESID 91 (C): H 8.587 8.587 8.274 0.313 RESID 92 (Q): N 116.563 116.563 116.980 -0.417 RESID 92 (Q): HA 4.132 4.132 4.385 -0.253 RESID 92 (Q): CA 56.824 56.824 55.958 0.866 RESID 92 (Q): CB 27.216 27.216 30.078 -2.861 RESID 92 (Q): H 7.787 7.787 7.640 0.147 RESID 93 (A): N 125.273 125.273 122.809 2.464 RESID 93 (A): HA 4.561 4.561 4.453 0.108 RESID 93 (A): CA 50.862 50.862 50.423 0.439 RESID 93 (A): CB 18.415 18.415 18.834 -0.418 RESID 93 (A): H 8.031 8.031 7.182 0.849 RESID 94 (P): HA 4.538 4.538 4.375 0.163 RESID 94 (P): CA 62.513 62.513 63.269 -0.756 RESID 94 (P): CB 31.684 31.684 32.154 -0.470 RESID 95 (W): N 121.986 121.986 123.144 -1.158 RESID 95 (W): HA 5.042 5.042 4.552 0.490 RESID 95 (W): CA 54.005 54.005 55.040 -1.035 RESID 95 (W): CB 28.846 28.846 29.323 -0.477 RESID 95 (W): H 8.012 8.012 7.978 0.034 RESID 96 (P): HA 4.490 4.490 4.404 0.086 RESID 96 (P): CA 62.900 62.900 62.320 0.580 RESID 96 (P): CB 31.550 31.550 32.482 -0.932 RESID 97 (L): N 122.075 122.075 122.271 -0.196 RESID 97 (L): HA 4.299 4.299 4.015 0.284 RESID 97 (L): CA 55.206 55.206 56.521 -1.315 RESID 97 (L): CB 42.046 42.046 42.149 -0.103 RESID 97 (L): H 8.224 8.224 8.336 -0.112 RESID 98 (G): N 110.020 110.020 107.068 2.952 RESID 98 (G): CA 45.085 45.085 44.823 0.262 RESID 98 (G): H 8.444 8.444 8.885 -0.441 RESID 99 (A): N 123.511 123.511 127.240 -3.729 RESID 99 (A): HA 4.299 4.299 4.665 -0.366 RESID 99 (A): CA 52.249 52.249 51.465 0.784 RESID 99 (A): CB 18.936 18.936 19.714 -0.778 RESID 99 (A): H 8.176 8.176 7.698 0.478 RESID 100 (D): N 119.098 119.098 121.414 -2.316 RESID 100 (D): HA 4.561 4.561 4.993 -0.432 RESID 100 (D): CA 53.912 53.912 53.781 0.131 RESID 100 (D): CB 40.580 40.580 42.993 -2.413 RESID 100 (D): H 8.383 8.383 8.431 -0.048 RESID 101 (T): N 116.696 116.696 114.952 1.744 RESID 101 (T): HA 4.517 4.517 4.816 -0.299 RESID 101 (T): CA 59.551 59.551 59.531 0.020 RESID 101 (T): CB 69.589 69.589 70.268 -0.679 RESID 101 (T): H 8.017 8.017 8.142 -0.125 RESID 102 (P): HA 4.336 4.336 4.430 -0.094 RESID 102 (P): CA 62.884 62.884 62.234 0.650 RESID 102 (P): CB 31.767 31.767 32.465 -0.698 RESID 103 (A): N 125.184 125.184 123.615 1.569 RESID 103 (A): HA 4.285 4.285 4.315 -0.030 RESID 103 (A): CA 52.017 52.017 51.803 0.214 RESID 103 (A): CB 18.974 18.974 18.088 0.886 RESID 103 (A): H 8.333 8.333 8.222 0.111 N HA C CA CB H RESID 51 (E): -1.975 -0.203 ----- -1.263 -0.742 -0.785 RESID 52 (F): 1.454 -0.186 ----- -0.706 -1.358 0.342 RESID 53 (Q): -3.460 -0.154 ----- 0.441 2.500 -0.059 RESID 54 (F): -0.897 0.060 ----- -0.164 -1.083 0.318 RESID 55 (L): -1.425 -0.158 ----- 0.268 0.595 0.066 RESID 56 (R): 1.380 -0.043 ----- -0.513 0.373 -0.044 RESID 57 (C): -3.553 -0.347 ----- -0.599 3.198 0.369 RESID 58 (Q): 1.082 0.167 ----- 1.145 1.943 0.912 RESID 59 (Q): 6.336 0.259 ----- -0.015 0.532 1.650 RESID 60 (C): 2.033 0.100 ----- -0.013 4.210 0.938 RESID 61 (Q): 0.012 0.217 ----- 1.100 -0.295 -0.810 RESID 62 (A): 5.467 -0.201 ----- 0.822 -0.570 1.149 RESID 63 (E): 0.796 -0.160 ----- -0.115 -0.552 0.060 RESID 64 (A): -0.008 -0.253 ----- -0.542 -1.325 0.157 RESID 65 (K): -2.494 -0.188 ----- -1.944 -0.550 -0.483 RESID 66 (C): -0.501 -0.100 ----- -2.729 ----- 0.451 RESID 67 (P): ----- -0.218 ----- 0.311 -0.631 ----- RESID 68 (K): 3.159 -0.369 ----- -0.137 -3.294 0.432 RESID 69 (L): 2.189 -0.556 ----- 0.779 0.454 -0.273 RESID 70 (L): 3.307 0.458 ----- -1.719 1.166 0.892 RESID 71 (P): ----- -0.091 ----- 0.248 -0.049 ----- RESID 72 (C): -3.185 -0.287 ----- -0.958 5.193 -0.583 RESID 73 (L): -1.831 -0.253 ----- 1.171 -1.261 0.605 RESID 74 (H): 4.705 -0.091 ----- 5.130 -0.694 0.522 RESID 75 (T): 1.833 -0.041 ----- -0.207 0.095 0.569 RESID 76 (L): 1.467 0.977 ----- -1.445 -0.786 0.721 RESID 77 (C): 3.232 -0.207 ----- 0.094 2.139 1.228 RESID 78 (S): -3.907 -0.061 ----- -0.245 -0.802 -0.119 RESID 79 (G): 4.126 ----- ----- -0.117 ----- -0.130 RESID 80 (C): 7.283 -0.321 ----- 3.021 2.744 1.193 RESID 81 (L): -1.118 0.086 ----- -0.497 0.921 0.037 RESID 82 (E): 0.812 -0.092 ----- 0.144 -0.983 0.500 RESID 83 (A): -2.769 0.070 ----- -1.087 -0.453 -0.311 RESID 84 (S): -1.318 0.049 ----- 0.169 0.499 -0.328 RESID 85 (G): 0.915 ----- ----- 0.767 ----- 0.573 RESID 86 (M): 0.604 -0.166 ----- -1.021 -1.444 0.309 RESID 87 (Q): -1.129 0.253 ----- -4.195 1.020 -0.459 RESID 88 (C): 5.378 -0.576 ----- 0.123 4.189 -0.055 RESID 89 (P): ----- 0.170 ----- -1.236 -0.303 ----- RESID 90 (I): 4.615 -0.009 ----- 0.883 1.712 0.953 RESID 91 (C): 4.503 0.318 ----- 0.091 5.120 0.313 RESID 92 (Q): -0.417 -0.253 ----- 0.866 -2.861 0.147 RESID 93 (A): 2.464 0.108 ----- 0.439 -0.418 0.849 RESID 94 (P): ----- 0.163 ----- -0.756 -0.470 ----- RESID 95 (W): -1.158 0.490 ----- -1.035 -0.477 0.034 RESID 96 (P): ----- 0.086 ----- 0.580 -0.932 ----- RESID 97 (L): -0.196 0.284 ----- -1.315 -0.103 -0.112 RESID 98 (G): 2.952 ----- ----- 0.262 ----- -0.441 RESID 99 (A): -3.729 -0.366 ----- 0.784 -0.778 0.478 RESID 100 (D): -2.316 -0.432 ----- 0.131 -2.413 -0.048 RESID 101 (T): 1.744 -0.299 ----- 0.020 -0.679 -0.125 RESID 102 (P): ----- -0.094 ----- 0.650 -0.698 ----- RESID 103 (A): 1.569 -0.030 ----- 0.214 0.886 0.111 DATA CS_STAT_INFO N RMS: 2.909 ppm Count: 48 Average Difference: -0.778 +/- 2.833 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 57 Average Difference: 0.021 +/- 0.286 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: 1.296 ppm Count: 54 Average Difference: 0.061 +/- 1.307 ppm DATA CS_STAT_INFO CB RMS: 1.846 ppm Count: 50 Average Difference: -0.243 +/- 1.849 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 48 Average Difference: -0.243 +/- 0.549 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 50 (E): N 120.583 120.583 122.447 -1.864 RESID 50 (E): HA 4.168 4.168 4.559 -0.391 RESID 50 (E): CA 56.824 56.824 55.708 1.116 RESID 50 (E): CB 29.718 29.718 31.117 -1.399 RESID 50 (E): H 8.300 8.300 8.685 -0.385 RESID 51 (E): N 121.142 121.142 119.352 1.790 RESID 51 (E): HA 4.124 4.124 4.297 -0.173 RESID 51 (E): CA 56.362 56.362 58.022 -1.660 RESID 51 (E): CB 29.727 29.727 30.186 -0.459 RESID 51 (E): H 8.140 8.140 8.648 -0.508 RESID 52 (F): N 120.500 120.500 117.676 2.824 RESID 52 (F): HA 4.515 4.515 4.678 -0.163 RESID 52 (F): CA 57.409 57.409 58.056 -0.647 RESID 52 (F): CB 39.326 39.326 41.740 -2.414 RESID 52 (F): H 8.106 8.106 7.764 0.342 RESID 53 (Q): N 121.616 121.616 124.763 -3.147 RESID 53 (Q): HA 4.212 4.212 4.447 -0.235 RESID 53 (Q): CA 55.345 55.345 55.067 0.278 RESID 53 (Q): CB 29.357 29.357 29.150 0.207 RESID 53 (Q): H 8.047 8.047 8.017 0.030 RESID 54 (F): N 120.217 120.217 119.402 0.815 RESID 54 (F): HA 4.648 4.648 5.212 -0.564 RESID 54 (F): CA 56.824 56.824 55.692 1.132 RESID 54 (F): CB 39.522 39.522 40.305 -0.783 RESID 54 (F): H 7.956 7.956 7.644 0.312 RESID 55 (L): N 123.391 123.391 121.514 1.877 RESID 55 (L): HA 4.386 4.386 4.624 -0.238 RESID 55 (L): CA 54.421 54.421 54.196 0.225 RESID 55 (L): CB 43.024 43.024 43.067 -0.043 RESID 55 (L): H 8.567 8.567 8.774 -0.207 RESID 56 (R): N 120.442 120.442 120.951 -0.509 RESID 56 (R): HA 4.569 4.569 4.733 -0.164 RESID 56 (R): CA 54.553 54.553 54.965 -0.412 RESID 56 (R): CB 31.817 31.817 31.498 0.319 RESID 56 (R): H 8.101 8.101 8.285 -0.184 RESID 57 (C): N 123.891 123.891 127.428 -3.537 RESID 57 (C): HA 3.953 3.953 4.224 -0.271 RESID 57 (C): CA 59.135 59.135 60.012 -0.877 RESID 57 (C): CB 31.290 31.290 28.543 2.747 RESID 57 (C): H 8.828 8.828 8.538 0.290 RESID 58 (Q): N 128.172 128.172 127.130 1.042 RESID 58 (Q): HA 4.121 4.121 4.045 0.076 RESID 58 (Q): CA 58.528 58.528 57.552 0.976 RESID 58 (Q): CB 29.950 29.950 27.973 1.977 RESID 58 (Q): H 9.222 9.222 8.408 0.814 RESID 59 (Q): N 121.709 121.709 115.240 6.469 RESID 59 (Q): HA 4.589 4.589 4.325 0.264 RESID 59 (Q): CA 57.609 57.609 57.628 -0.019 RESID 59 (Q): CB 29.717 29.717 29.084 0.633 RESID 59 (Q): H 9.200 9.200 7.549 1.651 RESID 60 (C): N 119.482 119.482 117.427 2.055 RESID 60 (C): HA 4.794 4.794 4.688 0.106 RESID 60 (C): CA 59.458 59.458 59.402 0.056 RESID 60 (C): CB 32.179 32.179 27.841 4.338 RESID 60 (C): H 8.566 8.566 7.599 0.967 RESID 61 (Q): N 115.153 115.153 115.086 0.067 RESID 61 (Q): HA 4.153 4.153 3.950 0.203 RESID 61 (Q): CA 57.979 57.979 56.901 1.078 RESID 61 (Q): CB 25.342 25.342 25.630 -0.288 RESID 61 (Q): H 7.672 7.672 8.514 -0.842 RESID 62 (A): N 124.669 124.669 119.239 5.430 RESID 62 (A): HA 4.437 4.437 4.671 -0.234 RESID 62 (A): CA 52.064 52.064 51.252 0.812 RESID 62 (A): CB 20.822 20.822 21.403 -0.581 RESID 62 (A): H 8.728 8.728 7.597 1.131 RESID 63 (E): N 119.649 119.649 118.833 0.816 RESID 63 (E): HA 4.037 4.037 4.297 -0.260 RESID 63 (E): CA 57.332 57.332 57.517 -0.185 RESID 63 (E): CB 29.262 29.262 29.902 -0.640 RESID 63 (E): H 8.523 8.523 8.529 -0.006 RESID 64 (A): N 128.762 128.762 128.746 0.016 RESID 64 (A): HA 4.386 4.386 4.651 -0.265 RESID 64 (A): CA 50.354 50.354 50.871 -0.517 RESID 64 (A): CB 18.335 18.335 19.706 -1.371 RESID 64 (A): H 8.581 8.581 8.055 0.526 RESID 65 (K): N 122.223 122.223 122.902 -0.679 RESID 65 (K): HA 4.081 4.081 4.126 -0.045 RESID 65 (K): CA 57.055 57.055 58.868 -1.813 RESID 65 (K): CB 32.306 32.306 32.822 -0.516 RESID 65 (K): H 8.175 8.175 8.837 -0.662 RESID 66 (C): N 117.296 117.296 118.893 -1.597 RESID 66 (C): HA 4.692 4.692 4.932 -0.240 RESID 66 (C): CA 53.727 53.727 54.773 -1.046 RESID 66 (C): H 8.790 8.790 8.134 0.656 RESID 67 (P): HA 4.397 4.397 4.731 -0.334 RESID 67 (P): CA 62.829 62.829 62.567 0.262 RESID 67 (P): CB 31.785 31.785 32.471 -0.686 RESID 68 (K): N 121.724 121.724 119.828 1.896 RESID 68 (K): HA 4.285 4.285 4.723 -0.438 RESID 68 (K): CA 54.929 54.929 54.156 0.773 RESID 68 (K): CB 33.327 33.327 36.097 -2.771 RESID 68 (K): H 8.662 8.662 8.275 0.387 RESID 69 (L): N 125.851 125.851 122.835 3.016 RESID 69 (L): HA 4.474 4.474 4.737 -0.263 RESID 69 (L): CA 54.454 54.454 54.117 0.337 RESID 69 (L): CB 41.720 41.720 41.632 0.088 RESID 69 (L): H 8.320 8.320 8.532 -0.212 RESID 70 (L): N 128.488 128.488 126.950 1.538 RESID 70 (L): HA 4.648 4.648 4.279 0.369 RESID 70 (L): CA 53.127 53.127 54.368 -1.241 RESID 70 (L): CB 42.832 42.832 41.706 1.126 RESID 70 (L): H 8.677 8.677 8.112 0.565 RESID 71 (P): HA 4.276 4.276 4.373 -0.097 RESID 71 (P): CA 64.790 64.790 64.287 0.503 RESID 71 (P): CB 31.460 31.460 31.836 -0.376 RESID 72 (C): N 112.135 112.135 116.800 -4.665 RESID 72 (C): HA 4.274 4.274 4.545 -0.271 RESID 72 (C): CA 57.194 57.194 60.080 -2.886 RESID 72 (C): CB 31.085 31.085 29.009 2.076 RESID 72 (C): H 7.204 7.204 8.489 -1.285 RESID 73 (L): N 114.341 114.341 113.276 1.065 RESID 73 (L): HA 3.868 3.868 4.515 -0.647 RESID 73 (L): CA 56.500 56.500 54.991 1.509 RESID 73 (L): CB 37.671 37.671 40.679 -3.008 RESID 73 (L): H 8.043 8.043 8.015 0.028 RESID 74 (H): N 120.386 120.386 117.711 2.675 RESID 74 (H): HA 4.990 4.990 5.323 -0.333 RESID 74 (H): CA 58.672 58.672 54.075 4.597 RESID 74 (H): CB 31.354 31.354 33.224 -1.870 RESID 74 (H): H 7.831 7.831 7.885 -0.054 RESID 75 (T): N 118.963 118.963 116.491 2.472 RESID 75 (T): HA 4.730 4.730 4.976 -0.246 RESID 75 (T): CA 62.185 62.185 62.120 0.065 RESID 75 (T): CB 69.640 69.640 69.888 -0.248 RESID 75 (T): H 8.889 8.889 8.500 0.389 RESID 76 (L): N 128.330 128.330 125.858 2.472 RESID 76 (L): HA 5.933 5.933 4.888 1.045 RESID 76 (L): CA 51.509 51.509 53.168 -1.659 RESID 76 (L): CB 46.194 46.194 47.194 -1.000 RESID 76 (L): H 8.767 8.767 8.203 0.564 RESID 77 (C): N 119.360 119.360 116.759 2.601 RESID 77 (C): HA 4.732 4.732 4.965 -0.233 RESID 77 (C): CA 56.870 56.870 56.322 0.548 RESID 77 (C): CB 31.698 31.698 29.143 2.555 RESID 77 (C): H 9.510 9.510 8.301 1.209 RESID 78 (S): N 114.841 114.841 117.180 -2.339 RESID 78 (S): HA 4.037 4.037 4.230 -0.193 RESID 78 (S): CA 61.756 61.756 61.693 0.063 RESID 78 (S): CB 62.254 62.254 63.321 -1.067 RESID 78 (S): H 8.593 8.593 8.449 0.144 RESID 79 (G): N 111.904 111.904 108.368 3.536 RESID 79 (G): CA 46.777 46.777 46.705 0.072 RESID 79 (G): H 8.391 8.391 8.528 -0.137 RESID 80 (C): N 126.807 126.807 119.976 6.831 RESID 80 (C): HA 3.954 3.954 4.489 -0.535 RESID 80 (C): CA 65.189 65.189 61.448 3.741 RESID 80 (C): CB 28.846 28.846 26.025 2.821 RESID 80 (C): H 9.039 9.039 7.701 1.338 RESID 81 (L): N 120.440 120.440 121.382 -0.942 RESID 81 (L): HA 4.132 4.132 4.046 0.086 RESID 81 (L): CA 57.443 57.443 57.846 -0.403 RESID 81 (L): CB 41.782 41.782 40.811 0.971 RESID 81 (L): H 8.109 8.109 8.015 0.094 RESID 82 (E): N 120.149 120.149 119.574 0.575 RESID 82 (E): HA 4.037 4.037 4.126 -0.089 RESID 82 (E): CA 59.319 59.319 59.289 0.029 RESID 82 (E): CB 28.927 28.927 29.875 -0.948 RESID 82 (E): H 8.432 8.432 8.030 0.402 RESID 83 (A): N 120.334 120.334 123.278 -2.944 RESID 83 (A): HA 4.299 4.299 4.195 0.104 RESID 83 (A): CA 53.543 53.543 54.723 -1.180 RESID 83 (A): CB 18.334 18.334 18.692 -0.358 RESID 83 (A): H 7.715 7.715 8.125 -0.410 RESID 84 (S): N 112.368 112.368 113.514 -1.146 RESID 84 (S): HA 4.494 4.494 4.466 0.028 RESID 84 (S): CA 58.210 58.210 57.711 0.499 RESID 84 (S): CB 63.837 63.837 63.609 0.228 RESID 84 (S): H 7.570 7.570 7.872 -0.302 RESID 85 (G): N 110.612 110.612 110.353 0.259 RESID 85 (G): CA 46.841 46.841 46.101 0.740 RESID 85 (G): H 7.955 7.955 7.550 0.406 RESID 86 (M): N 113.856 113.856 112.828 1.028 RESID 86 (M): HA 3.804 3.804 3.964 -0.160 RESID 86 (M): CA 55.160 55.160 56.214 -1.054 RESID 86 (M): CB 28.494 28.494 29.743 -1.249 RESID 86 (M): H 8.489 8.489 8.174 0.315 RESID 87 (Q): N 116.394 116.394 118.430 -2.036 RESID 87 (Q): HA 4.449 4.449 4.198 0.251 RESID 87 (Q): CA 53.404 53.404 57.245 -3.841 RESID 87 (Q): CB 30.964 30.964 30.189 0.775 RESID 87 (Q): H 7.188 7.188 7.829 -0.641 RESID 88 (C): N 124.484 124.484 117.689 6.795 RESID 88 (C): HA 4.300 4.300 4.715 -0.415 RESID 88 (C): CA 57.101 57.101 56.450 0.651 RESID 88 (C): CB 31.117 31.117 26.640 4.478 RESID 88 (C): H 8.616 8.616 8.464 0.152 RESID 89 (P): HA 4.509 4.509 4.282 0.227 RESID 89 (P): CA 63.715 63.715 64.907 -1.192 RESID 89 (P): CB 31.717 31.717 32.128 -0.411 RESID 90 (I): N 123.484 123.484 116.761 6.723 RESID 90 (I): HA 3.783 3.783 3.783 -0.000 RESID 90 (I): CA 62.878 62.878 61.500 1.378 RESID 90 (I): CB 37.483 37.483 35.901 1.582 RESID 90 (I): H 8.908 8.908 7.882 1.026 RESID 91 (C): N 120.890 120.890 118.074 2.816 RESID 91 (C): HA 4.517 4.517 4.160 0.357 RESID 91 (C): CA 60.891 60.891 60.966 -0.075 RESID 91 (C): CB 31.244 31.244 25.689 5.556 RESID 91 (C): H 8.587 8.587 7.513 1.074 RESID 92 (Q): N 116.563 116.563 118.938 -2.375 RESID 92 (Q): HA 4.132 4.132 4.325 -0.193 RESID 92 (Q): CA 56.824 56.824 56.567 0.257 RESID 92 (Q): CB 27.216 27.216 29.016 -1.800 RESID 92 (Q): H 7.787 7.787 7.927 -0.140 RESID 93 (A): N 125.273 125.273 124.055 1.218 RESID 93 (A): HA 4.561 4.561 4.779 -0.218 RESID 93 (A): CA 50.862 50.862 49.183 1.679 RESID 93 (A): CB 18.415 18.415 19.204 -0.789 RESID 93 (A): H 8.031 8.031 7.453 0.578 RESID 94 (P): HA 4.538 4.538 4.618 -0.080 RESID 94 (P): CA 62.513 62.513 62.415 0.098 RESID 94 (P): CB 31.684 31.684 30.021 1.663 RESID 95 (W): N 121.986 121.986 124.683 -2.697 RESID 95 (W): HA 5.042 5.042 4.765 0.277 RESID 95 (W): CA 54.005 54.005 54.175 -0.169 RESID 95 (W): CB 28.846 28.846 28.101 0.745 RESID 95 (W): H 8.012 8.012 8.493 -0.481 RESID 96 (P): HA 4.490 4.490 4.154 0.336 RESID 96 (P): CA 62.900 62.900 62.567 0.333 RESID 96 (P): CB 31.550 31.550 31.734 -0.184 RESID 97 (L): N 122.075 122.075 123.721 -1.646 RESID 97 (L): HA 4.299 4.299 3.236 1.063 RESID 97 (L): CA 55.206 55.206 54.917 0.289 RESID 97 (L): CB 42.046 42.046 42.065 -0.019 RESID 97 (L): H 8.224 8.224 7.902 0.322 RESID 98 (G): N 110.020 110.020 108.031 1.989 RESID 98 (G): CA 45.085 45.085 45.862 -0.777 RESID 98 (G): H 8.444 8.444 8.290 0.154 RESID 99 (A): N 123.511 123.511 126.291 -2.780 RESID 99 (A): HA 4.299 4.299 4.649 -0.350 RESID 99 (A): CA 52.249 52.249 51.582 0.667 RESID 99 (A): CB 18.936 18.936 19.263 -0.327 RESID 99 (A): H 8.176 8.176 8.241 -0.065 RESID 100 (D): N 119.098 119.098 124.834 -5.736 RESID 100 (D): HA 4.561 4.561 5.016 -0.455 RESID 100 (D): CA 53.912 53.912 54.107 -0.195 RESID 100 (D): CB 40.580 40.580 42.027 -1.447 RESID 100 (D): H 8.383 8.383 8.609 -0.226 RESID 101 (T): N 116.696 116.696 116.019 0.677 RESID 101 (T): HA 4.517 4.517 4.682 -0.165 RESID 101 (T): CA 59.551 59.551 58.906 0.645 RESID 101 (T): CB 69.589 69.589 70.829 -1.240 RESID 101 (T): H 8.017 8.017 8.057 -0.040 RESID 102 (P): HA 4.336 4.336 4.472 -0.136 RESID 102 (P): CA 62.884 62.884 62.394 0.490 RESID 102 (P): CB 31.767 31.767 32.456 -0.689 RESID 103 (A): N 125.184 125.184 121.955 3.229 RESID 103 (A): HA 4.285 4.285 4.452 -0.167 RESID 103 (A): CA 52.017 52.017 51.350 0.667 RESID 103 (A): CB 18.974 18.974 20.189 -1.215 RESID 103 (A): H 8.333 8.333 8.165 0.168 N HA C CA CB H RESID 51 (E): 1.790 -0.173 ----- -1.660 -0.459 -0.508 RESID 52 (F): 2.824 -0.163 ----- -0.647 -2.414 0.342 RESID 53 (Q): -3.147 -0.235 ----- 0.278 0.207 0.030 RESID 54 (F): 0.815 -0.564 ----- 1.132 -0.783 0.312 RESID 55 (L): 1.877 -0.238 ----- 0.225 -0.043 -0.207 RESID 56 (R): -0.509 -0.164 ----- -0.412 0.319 -0.184 RESID 57 (C): -3.537 -0.271 ----- -0.877 2.747 0.290 RESID 58 (Q): 1.042 0.076 ----- 0.976 1.977 0.814 RESID 59 (Q): 6.469 0.264 ----- -0.019 0.633 1.651 RESID 60 (C): 2.055 0.106 ----- 0.056 4.338 0.967 RESID 61 (Q): 0.067 0.203 ----- 1.078 -0.288 -0.842 RESID 62 (A): 5.430 -0.234 ----- 0.812 -0.581 1.131 RESID 63 (E): 0.816 -0.260 ----- -0.185 -0.640 -0.006 RESID 64 (A): 0.016 -0.265 ----- -0.517 -1.371 0.526 RESID 65 (K): -0.679 -0.045 ----- -1.813 -0.516 -0.662 RESID 66 (C): -1.597 -0.240 ----- -1.046 ----- 0.656 RESID 67 (P): ----- -0.334 ----- 0.262 -0.686 ----- RESID 68 (K): 1.896 -0.438 ----- 0.773 -2.771 0.387 RESID 69 (L): 3.016 -0.263 ----- 0.337 0.088 -0.212 RESID 70 (L): 1.538 0.369 ----- -1.241 1.126 0.565 RESID 71 (P): ----- -0.097 ----- 0.503 -0.376 ----- RESID 72 (C): -4.665 -0.271 ----- -2.886 2.076 -1.285 RESID 73 (L): 1.065 -0.647 ----- 1.509 -3.008 0.028 RESID 74 (H): 2.675 -0.333 ----- 4.597 -1.870 -0.054 RESID 75 (T): 2.472 -0.246 ----- 0.065 -0.248 0.389 RESID 76 (L): 2.472 1.045 ----- -1.659 -1.000 0.564 RESID 77 (C): 2.601 -0.233 ----- 0.548 2.555 1.209 RESID 78 (S): -2.339 -0.193 ----- 0.063 -1.067 0.144 RESID 79 (G): 3.536 ----- ----- 0.072 ----- -0.137 RESID 80 (C): 6.831 -0.535 ----- 3.741 2.821 1.338 RESID 81 (L): -0.942 0.086 ----- -0.403 0.971 0.094 RESID 82 (E): 0.575 -0.089 ----- 0.029 -0.948 0.402 RESID 83 (A): -2.944 0.104 ----- -1.180 -0.358 -0.410 RESID 84 (S): -1.146 0.028 ----- 0.499 0.228 -0.302 RESID 85 (G): 0.259 ----- ----- 0.740 ----- 0.406 RESID 86 (M): 1.028 -0.160 ----- -1.054 -1.249 0.315 RESID 87 (Q): -2.036 0.251 ----- -3.841 0.775 -0.641 RESID 88 (C): 6.795 -0.415 ----- 0.651 4.478 0.152 RESID 89 (P): ----- 0.227 ----- -1.192 -0.411 ----- RESID 90 (I): 6.723 -0.000 ----- 1.378 1.582 1.026 RESID 91 (C): 2.816 0.357 ----- -0.075 5.556 1.074 RESID 92 (Q): -2.375 -0.193 ----- 0.257 -1.800 -0.140 RESID 93 (A): 1.218 -0.218 ----- 1.679 -0.789 0.578 RESID 94 (P): ----- -0.080 ----- 0.098 1.663 ----- RESID 95 (W): -2.697 0.277 ----- -0.169 0.745 -0.481 RESID 96 (P): ----- 0.336 ----- 0.333 -0.184 ----- RESID 97 (L): -1.646 1.063 ----- 0.289 -0.019 0.322 RESID 98 (G): 1.989 ----- ----- -0.777 ----- 0.154 RESID 99 (A): -2.780 -0.350 ----- 0.667 -0.327 -0.065 RESID 100 (D): -5.736 -0.455 ----- -0.195 -1.447 -0.226 RESID 101 (T): 0.677 -0.165 ----- 0.645 -1.240 -0.040 RESID 102 (P): ----- -0.136 ----- 0.490 -0.689 ----- RESID 103 (A): 3.229 -0.167 ----- 0.667 -1.215 0.168 DATA CS_STAT_INFO N RMS: 3.024 ppm Count: 48 Average Difference: -0.749 +/- 2.961 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 57 Average Difference: 0.053 +/- 0.335 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: 1.311 ppm Count: 54 Average Difference: -0.087 +/- 1.321 ppm DATA CS_STAT_INFO CB RMS: 1.767 ppm Count: 50 Average Difference: -0.094 +/- 1.783 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 48 Average Difference: -0.193 +/- 0.593 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 50 (E): N 120.583 120.583 121.953 -1.370 RESID 50 (E): HA 4.168 4.168 4.481 -0.313 RESID 50 (E): CA 56.824 56.824 56.373 0.451 RESID 50 (E): CB 29.718 29.718 30.694 -0.976 RESID 50 (E): H 8.300 8.300 8.440 -0.140 RESID 51 (E): N 121.142 121.142 123.155 -2.013 RESID 51 (E): HA 4.124 4.124 4.185 -0.061 RESID 51 (E): CA 56.362 56.362 55.680 0.682 RESID 51 (E): CB 29.727 29.727 29.670 0.057 RESID 51 (E): H 8.140 8.140 8.416 -0.276 RESID 52 (F): N 120.500 120.500 117.683 2.817 RESID 52 (F): HA 4.515 4.515 4.379 0.136 RESID 52 (F): CA 57.409 57.409 58.545 -1.136 RESID 52 (F): CB 39.326 39.326 39.316 0.011 RESID 52 (F): H 8.106 8.106 7.759 0.347 RESID 53 (Q): N 121.616 121.616 119.586 2.030 RESID 53 (Q): HA 4.212 4.212 4.569 -0.357 RESID 53 (Q): CA 55.345 55.345 54.981 0.364 RESID 53 (Q): CB 29.357 29.357 27.810 1.547 RESID 53 (Q): H 8.047 8.047 8.826 -0.779 RESID 54 (F): N 120.217 120.217 119.772 0.445 RESID 54 (F): HA 4.648 4.648 4.783 -0.135 RESID 54 (F): CA 56.824 56.824 57.642 -0.819 RESID 54 (F): CB 39.522 39.522 42.040 -2.518 RESID 54 (F): H 7.956 7.956 8.134 -0.178 RESID 55 (L): N 123.391 123.391 121.820 1.571 RESID 55 (L): HA 4.386 4.386 4.918 -0.532 RESID 55 (L): CA 54.421 54.421 53.741 0.680 RESID 55 (L): CB 43.024 43.024 43.872 -0.848 RESID 55 (L): H 8.567 8.567 9.077 -0.510 RESID 56 (R): N 120.442 120.442 120.112 0.330 RESID 56 (R): HA 4.569 4.569 4.749 -0.180 RESID 56 (R): CA 54.553 54.553 54.803 -0.250 RESID 56 (R): CB 31.817 31.817 31.701 0.116 RESID 56 (R): H 8.101 8.101 8.181 -0.080 RESID 57 (C): N 123.891 123.891 127.495 -3.604 RESID 57 (C): HA 3.953 3.953 4.370 -0.417 RESID 57 (C): CA 59.135 59.135 60.521 -1.386 RESID 57 (C): CB 31.290 31.290 28.612 2.678 RESID 57 (C): H 8.828 8.828 8.890 -0.062 RESID 58 (Q): N 128.172 128.172 127.672 0.500 RESID 58 (Q): HA 4.121 4.121 4.092 0.029 RESID 58 (Q): CA 58.528 58.528 57.815 0.713 RESID 58 (Q): CB 29.950 29.950 28.326 1.624 RESID 58 (Q): H 9.222 9.222 8.705 0.517 RESID 59 (Q): N 121.709 121.709 115.098 6.611 RESID 59 (Q): HA 4.589 4.589 4.372 0.217 RESID 59 (Q): CA 57.609 57.609 57.575 0.034 RESID 59 (Q): CB 29.717 29.717 29.230 0.487 RESID 59 (Q): H 9.200 9.200 7.586 1.614 RESID 60 (C): N 119.482 119.482 117.651 1.831 RESID 60 (C): HA 4.794 4.794 4.736 0.058 RESID 60 (C): CA 59.458 59.458 58.896 0.562 RESID 60 (C): CB 32.179 32.179 27.884 4.295 RESID 60 (C): H 8.566 8.566 7.876 0.690 RESID 61 (Q): N 115.153 115.153 116.672 -1.519 RESID 61 (Q): HA 4.153 4.153 3.998 0.155 RESID 61 (Q): CA 57.979 57.979 56.849 1.130 RESID 61 (Q): CB 25.342 25.342 25.794 -0.452 RESID 61 (Q): H 7.672 7.672 8.294 -0.622 RESID 62 (A): N 124.669 124.669 118.954 5.715 RESID 62 (A): HA 4.437 4.437 4.634 -0.197 RESID 62 (A): CA 52.064 52.064 50.758 1.306 RESID 62 (A): CB 20.822 20.822 21.718 -0.896 RESID 62 (A): H 8.728 8.728 7.443 1.285 RESID 63 (E): N 119.649 119.649 119.569 0.080 RESID 63 (E): HA 4.037 4.037 4.276 -0.239 RESID 63 (E): CA 57.332 57.332 57.158 0.174 RESID 63 (E): CB 29.262 29.262 30.184 -0.922 RESID 63 (E): H 8.523 8.523 8.511 0.012 RESID 64 (A): N 128.762 128.762 129.130 -0.368 RESID 64 (A): HA 4.386 4.386 4.731 -0.344 RESID 64 (A): CA 50.354 50.354 50.880 -0.526 RESID 64 (A): CB 18.335 18.335 20.093 -1.758 RESID 64 (A): H 8.581 8.581 8.233 0.348 RESID 65 (K): N 122.223 122.223 124.606 -2.383 RESID 65 (K): HA 4.081 4.081 4.328 -0.247 RESID 65 (K): CA 57.055 57.055 59.290 -2.235 RESID 65 (K): CB 32.306 32.306 32.972 -0.666 RESID 65 (K): H 8.175 8.175 8.757 -0.582 RESID 66 (C): N 117.296 117.296 118.423 -1.127 RESID 66 (C): HA 4.692 4.692 4.809 -0.117 RESID 66 (C): CA 53.727 53.727 55.898 -2.171 RESID 66 (C): H 8.790 8.790 8.049 0.741 RESID 67 (P): HA 4.397 4.397 4.652 -0.255 RESID 67 (P): CA 62.829 62.829 62.770 0.058 RESID 67 (P): CB 31.785 31.785 32.388 -0.603 RESID 68 (K): N 121.724 121.724 119.307 2.417 RESID 68 (K): HA 4.285 4.285 4.700 -0.415 RESID 68 (K): CA 54.929 54.929 54.543 0.386 RESID 68 (K): CB 33.327 33.327 36.367 -3.040 RESID 68 (K): H 8.662 8.662 8.371 0.291 RESID 69 (L): N 125.851 125.851 123.732 2.119 RESID 69 (L): HA 4.474 4.474 4.816 -0.342 RESID 69 (L): CA 54.454 54.454 53.883 0.570 RESID 69 (L): CB 41.720 41.720 42.439 -0.719 RESID 69 (L): H 8.320 8.320 8.565 -0.245 RESID 70 (L): N 128.488 128.488 126.709 1.779 RESID 70 (L): HA 4.648 4.648 4.361 0.287 RESID 70 (L): CA 53.127 53.127 53.613 -0.486 RESID 70 (L): CB 42.832 42.832 41.065 1.767 RESID 70 (L): H 8.677 8.677 8.116 0.561 RESID 71 (P): HA 4.276 4.276 4.380 -0.104 RESID 71 (P): CA 64.790 64.790 64.103 0.687 RESID 71 (P): CB 31.460 31.460 31.914 -0.454 RESID 72 (C): N 112.135 112.135 116.772 -4.637 RESID 72 (C): HA 4.274 4.274 4.460 -0.186 RESID 72 (C): CA 57.194 57.194 60.040 -2.846 RESID 72 (C): CB 31.085 31.085 28.840 2.245 RESID 72 (C): H 7.204 7.204 8.402 -1.198 RESID 73 (L): N 114.341 114.341 112.949 1.392 RESID 73 (L): HA 3.868 3.868 4.363 -0.495 RESID 73 (L): CA 56.500 56.500 54.981 1.519 RESID 73 (L): CB 37.671 37.671 40.688 -3.017 RESID 73 (L): H 8.043 8.043 7.747 0.296 RESID 74 (H): N 120.386 120.386 116.555 3.831 RESID 74 (H): HA 4.990 4.990 5.350 -0.360 RESID 74 (H): CA 58.672 58.672 54.545 4.127 RESID 74 (H): CB 31.354 31.354 33.627 -2.273 RESID 74 (H): H 7.831 7.831 7.799 0.032 RESID 75 (T): N 118.963 118.963 116.133 2.830 RESID 75 (T): HA 4.730 4.730 5.099 -0.369 RESID 75 (T): CA 62.185 62.185 62.010 0.175 RESID 75 (T): CB 69.640 69.640 70.996 -1.356 RESID 75 (T): H 8.889 8.889 8.534 0.355 RESID 76 (L): N 128.330 128.330 125.180 3.150 RESID 76 (L): HA 5.933 5.933 4.886 1.047 RESID 76 (L): CA 51.509 51.509 53.178 -1.669 RESID 76 (L): CB 46.194 46.194 47.278 -1.084 RESID 76 (L): H 8.767 8.767 8.545 0.222 RESID 77 (C): N 119.360 119.360 116.802 2.558 RESID 77 (C): HA 4.732 4.732 4.994 -0.262 RESID 77 (C): CA 56.870 56.870 56.325 0.545 RESID 77 (C): CB 31.698 31.698 29.177 2.521 RESID 77 (C): H 9.510 9.510 8.360 1.150 RESID 78 (S): N 114.841 114.841 117.348 -2.507 RESID 78 (S): HA 4.037 4.037 4.238 -0.201 RESID 78 (S): CA 61.756 61.756 61.742 0.014 RESID 78 (S): CB 62.254 62.254 63.261 -1.007 RESID 78 (S): H 8.593 8.593 8.500 0.093 RESID 79 (G): N 111.904 111.904 108.358 3.546 RESID 79 (G): CA 46.777 46.777 46.696 0.081 RESID 79 (G): H 8.391 8.391 8.562 -0.171 RESID 80 (C): N 126.807 126.807 119.259 7.548 RESID 80 (C): HA 3.954 3.954 4.283 -0.329 RESID 80 (C): CA 65.189 65.189 62.136 3.053 RESID 80 (C): CB 28.846 28.846 26.091 2.755 RESID 80 (C): H 9.039 9.039 7.694 1.345 RESID 81 (L): N 120.440 120.440 121.585 -1.145 RESID 81 (L): HA 4.132 4.132 4.054 0.078 RESID 81 (L): CA 57.443 57.443 57.797 -0.354 RESID 81 (L): CB 41.782 41.782 40.732 1.050 RESID 81 (L): H 8.109 8.109 8.020 0.089 RESID 82 (E): N 120.149 120.149 119.353 0.796 RESID 82 (E): HA 4.037 4.037 4.148 -0.111 RESID 82 (E): CA 59.319 59.319 59.309 0.010 RESID 82 (E): CB 28.927 28.927 29.900 -0.973 RESID 82 (E): H 8.432 8.432 7.932 0.500 RESID 83 (A): N 120.334 120.334 123.564 -3.230 RESID 83 (A): HA 4.299 4.299 4.209 0.090 RESID 83 (A): CA 53.543 53.543 54.611 -1.068 RESID 83 (A): CB 18.334 18.334 18.674 -0.340 RESID 83 (A): H 7.715 7.715 8.100 -0.385 RESID 84 (S): N 112.368 112.368 113.342 -0.974 RESID 84 (S): HA 4.494 4.494 4.513 -0.019 RESID 84 (S): CA 58.210 58.210 57.467 0.743 RESID 84 (S): CB 63.837 63.837 63.221 0.616 RESID 84 (S): H 7.570 7.570 7.861 -0.291 RESID 85 (G): N 110.612 110.612 110.046 0.566 RESID 85 (G): CA 46.841 46.841 46.110 0.731 RESID 85 (G): H 7.955 7.955 7.505 0.450 RESID 86 (M): N 113.856 113.856 112.903 0.953 RESID 86 (M): HA 3.804 3.804 3.992 -0.188 RESID 86 (M): CA 55.160 55.160 56.253 -1.093 RESID 86 (M): CB 28.494 28.494 29.617 -1.123 RESID 86 (M): H 8.489 8.489 8.221 0.268 RESID 87 (Q): N 116.394 116.394 117.485 -1.091 RESID 87 (Q): HA 4.449 4.449 4.172 0.277 RESID 87 (Q): CA 53.404 53.404 57.651 -4.247 RESID 87 (Q): CB 30.964 30.964 30.227 0.737 RESID 87 (Q): H 7.188 7.188 7.723 -0.535 RESID 88 (C): N 124.484 124.484 118.438 6.046 RESID 88 (C): HA 4.300 4.300 4.797 -0.497 RESID 88 (C): CA 57.101 57.101 56.593 0.508 RESID 88 (C): CB 31.117 31.117 27.200 3.917 RESID 88 (C): H 8.616 8.616 8.642 -0.026 RESID 89 (P): HA 4.509 4.509 4.449 0.060 RESID 89 (P): CA 63.715 63.715 64.682 -0.967 RESID 89 (P): CB 31.717 31.717 31.832 -0.115 RESID 90 (I): N 123.484 123.484 117.085 6.399 RESID 90 (I): HA 3.783 3.783 3.838 -0.055 RESID 90 (I): CA 62.878 62.878 61.528 1.350 RESID 90 (I): CB 37.483 37.483 35.798 1.685 RESID 90 (I): H 8.908 8.908 8.120 0.788 RESID 91 (C): N 120.890 120.890 117.801 3.089 RESID 91 (C): HA 4.517 4.517 3.949 0.568 RESID 91 (C): CA 60.891 60.891 60.792 0.099 RESID 91 (C): CB 31.244 31.244 25.680 5.564 RESID 91 (C): H 8.587 8.587 7.428 1.159 RESID 92 (Q): N 116.563 116.563 117.919 -1.356 RESID 92 (Q): HA 4.132 4.132 4.150 -0.018 RESID 92 (Q): CA 56.824 56.824 57.273 -0.449 RESID 92 (Q): CB 27.216 27.216 28.969 -1.753 RESID 92 (Q): H 7.787 7.787 7.467 0.320 RESID 93 (A): N 125.273 125.273 123.105 2.168 RESID 93 (A): HA 4.561 4.561 4.741 -0.180 RESID 93 (A): CA 50.862 50.862 48.981 1.881 RESID 93 (A): CB 18.415 18.415 19.140 -0.725 RESID 93 (A): H 8.031 8.031 7.799 0.232 RESID 94 (P): HA 4.538 4.538 4.626 -0.088 RESID 94 (P): CA 62.513 62.513 63.062 -0.548 RESID 94 (P): CB 31.684 31.684 30.612 1.072 RESID 95 (W): N 121.986 121.986 126.696 -4.710 RESID 95 (W): HA 5.042 5.042 4.995 0.047 RESID 95 (W): CA 54.005 54.005 53.904 0.101 RESID 95 (W): CB 28.846 28.846 28.968 -0.122 RESID 95 (W): H 8.012 8.012 8.088 -0.076 RESID 96 (P): HA 4.490 4.490 4.141 0.349 RESID 96 (P): CA 62.900 62.900 62.256 0.644 RESID 96 (P): CB 31.550 31.550 32.185 -0.635 RESID 97 (L): N 122.075 122.075 119.230 2.845 RESID 97 (L): HA 4.299 4.299 3.551 0.748 RESID 97 (L): CA 55.206 55.206 55.729 -0.523 RESID 97 (L): CB 42.046 42.046 42.107 -0.061 RESID 97 (L): H 8.224 8.224 7.921 0.303 RESID 98 (G): N 110.020 110.020 105.740 4.280 RESID 98 (G): CA 45.085 45.085 45.198 -0.113 RESID 98 (G): H 8.444 8.444 8.450 -0.006 RESID 99 (A): N 123.511 123.511 120.998 2.513 RESID 99 (A): HA 4.299 4.299 4.491 -0.192 RESID 99 (A): CA 52.249 52.249 52.223 0.026 RESID 99 (A): CB 18.936 18.936 19.728 -0.792 RESID 99 (A): H 8.176 8.176 8.485 -0.309 RESID 100 (D): N 119.098 119.098 121.219 -2.121 RESID 100 (D): HA 4.561 4.561 4.519 0.042 RESID 100 (D): CA 53.912 53.912 53.922 -0.010 RESID 100 (D): CB 40.580 40.580 39.641 0.939 RESID 100 (D): H 8.383 8.383 8.205 0.178 RESID 101 (T): N 116.696 116.696 117.174 -0.478 RESID 101 (T): HA 4.517 4.517 4.314 0.203 RESID 101 (T): CA 59.551 59.551 60.780 -1.229 RESID 101 (T): CB 69.589 69.589 68.380 1.208 RESID 101 (T): H 8.017 8.017 7.772 0.245 RESID 102 (P): HA 4.336 4.336 4.386 -0.050 RESID 102 (P): CA 62.884 62.884 62.672 0.211 RESID 102 (P): CB 31.767 31.767 32.389 -0.622 RESID 103 (A): N 125.184 125.184 123.280 1.904 RESID 103 (A): HA 4.285 4.285 4.367 -0.082 RESID 103 (A): CA 52.017 52.017 51.447 0.570 RESID 103 (A): CB 18.974 18.974 20.020 -1.046 RESID 103 (A): H 8.333 8.333 8.166 0.167 N HA C CA CB H RESID 51 (E): -2.013 -0.061 ----- 0.682 0.057 -0.276 RESID 52 (F): 2.817 0.136 ----- -1.136 0.011 0.347 RESID 53 (Q): 2.030 -0.357 ----- 0.364 1.547 -0.779 RESID 54 (F): 0.445 -0.135 ----- -0.819 -2.518 -0.178 RESID 55 (L): 1.571 -0.532 ----- 0.680 -0.848 -0.510 RESID 56 (R): 0.330 -0.180 ----- -0.250 0.116 -0.080 RESID 57 (C): -3.604 -0.417 ----- -1.386 2.678 -0.062 RESID 58 (Q): 0.500 0.029 ----- 0.713 1.624 0.517 RESID 59 (Q): 6.611 0.217 ----- 0.034 0.487 1.614 RESID 60 (C): 1.831 0.058 ----- 0.562 4.295 0.690 RESID 61 (Q): -1.519 0.155 ----- 1.130 -0.452 -0.622 RESID 62 (A): 5.715 -0.197 ----- 1.306 -0.896 1.285 RESID 63 (E): 0.080 -0.239 ----- 0.174 -0.922 0.012 RESID 64 (A): -0.368 -0.344 ----- -0.526 -1.758 0.348 RESID 65 (K): -2.383 -0.247 ----- -2.235 -0.666 -0.582 RESID 66 (C): -1.127 -0.117 ----- -2.171 ----- 0.741 RESID 67 (P): ----- -0.255 ----- 0.058 -0.603 ----- RESID 68 (K): 2.417 -0.415 ----- 0.386 -3.040 0.291 RESID 69 (L): 2.119 -0.342 ----- 0.570 -0.719 -0.245 RESID 70 (L): 1.779 0.287 ----- -0.486 1.767 0.561 RESID 71 (P): ----- -0.104 ----- 0.687 -0.454 ----- RESID 72 (C): -4.637 -0.186 ----- -2.846 2.245 -1.198 RESID 73 (L): 1.392 -0.495 ----- 1.519 -3.017 0.296 RESID 74 (H): 3.831 -0.360 ----- 4.127 -2.273 0.032 RESID 75 (T): 2.830 -0.369 ----- 0.175 -1.356 0.355 RESID 76 (L): 3.150 1.047 ----- -1.669 -1.084 0.222 RESID 77 (C): 2.558 -0.262 ----- 0.545 2.521 1.150 RESID 78 (S): -2.507 -0.201 ----- 0.014 -1.007 0.093 RESID 79 (G): 3.546 ----- ----- 0.081 ----- -0.171 RESID 80 (C): 7.548 -0.329 ----- 3.053 2.755 1.345 RESID 81 (L): -1.145 0.078 ----- -0.354 1.050 0.089 RESID 82 (E): 0.796 -0.111 ----- 0.010 -0.973 0.500 RESID 83 (A): -3.230 0.090 ----- -1.068 -0.340 -0.385 RESID 84 (S): -0.974 -0.019 ----- 0.743 0.616 -0.291 RESID 85 (G): 0.566 ----- ----- 0.731 ----- 0.450 RESID 86 (M): 0.953 -0.188 ----- -1.093 -1.123 0.268 RESID 87 (Q): -1.091 0.277 ----- -4.247 0.737 -0.535 RESID 88 (C): 6.046 -0.497 ----- 0.508 3.917 -0.026 RESID 89 (P): ----- 0.060 ----- -0.967 -0.115 ----- RESID 90 (I): 6.399 -0.055 ----- 1.350 1.685 0.788 RESID 91 (C): 3.089 0.568 ----- 0.099 5.564 1.159 RESID 92 (Q): -1.356 -0.018 ----- -0.449 -1.753 0.320 RESID 93 (A): 2.168 -0.180 ----- 1.881 -0.725 0.232 RESID 94 (P): ----- -0.088 ----- -0.548 1.072 ----- RESID 95 (W): -4.710 0.047 ----- 0.101 -0.122 -0.076 RESID 96 (P): ----- 0.349 ----- 0.644 -0.635 ----- RESID 97 (L): 2.845 0.748 ----- -0.523 -0.061 0.303 RESID 98 (G): 4.280 ----- ----- -0.113 ----- -0.006 RESID 99 (A): 2.513 -0.192 ----- 0.026 -0.792 -0.309 RESID 100 (D): -2.121 0.042 ----- -0.010 0.939 0.178 RESID 101 (T): -0.478 0.203 ----- -1.229 1.208 0.245 RESID 102 (P): ----- -0.050 ----- 0.211 -0.622 ----- RESID 103 (A): 1.904 -0.082 ----- 0.570 -1.046 0.167 DATA CS_STAT_INFO N RMS: 3.054 ppm Count: 48 Average Difference: -1.042 +/- 2.901 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 57 Average Difference: 0.059 +/- 0.309 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: 1.301 ppm Count: 54 Average Difference: -0.001 +/- 1.313 ppm DATA CS_STAT_INFO CB RMS: 1.778 ppm Count: 50 Average Difference: -0.120 +/- 1.792 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 48 Average Difference: -0.169 +/- 0.564 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 50 (E): N 120.583 120.583 122.615 -2.032 RESID 50 (E): HA 4.168 4.168 4.702 -0.534 RESID 50 (E): CA 56.824 56.824 56.148 0.676 RESID 50 (E): CB 29.718 29.718 30.686 -0.968 RESID 50 (E): H 8.300 8.300 8.583 -0.283 RESID 51 (E): N 121.142 121.142 119.751 1.391 RESID 51 (E): HA 4.124 4.124 4.631 -0.507 RESID 51 (E): CA 56.362 56.362 55.617 0.745 RESID 51 (E): CB 29.727 29.727 31.008 -1.281 RESID 51 (E): H 8.140 8.140 8.638 -0.498 RESID 52 (F): N 120.500 120.500 119.315 1.185 RESID 52 (F): HA 4.515 4.515 4.748 -0.233 RESID 52 (F): CA 57.409 57.409 56.410 0.999 RESID 52 (F): CB 39.326 39.326 41.105 -1.779 RESID 52 (F): H 8.106 8.106 8.531 -0.425 RESID 53 (Q): N 121.616 121.616 121.900 -0.284 RESID 53 (Q): HA 4.212 4.212 4.420 -0.208 RESID 53 (Q): CA 55.345 55.345 54.799 0.546 RESID 53 (Q): CB 29.357 29.357 26.478 2.879 RESID 53 (Q): H 8.047 8.047 7.926 0.121 RESID 54 (F): N 120.217 120.217 119.146 1.071 RESID 54 (F): HA 4.648 4.648 4.656 -0.008 RESID 54 (F): CA 56.824 56.824 58.297 -1.473 RESID 54 (F): CB 39.522 39.522 42.682 -3.160 RESID 54 (F): H 7.956 7.956 7.670 0.286 RESID 55 (L): N 123.391 123.391 119.585 3.806 RESID 55 (L): HA 4.386 4.386 4.802 -0.416 RESID 55 (L): CA 54.421 54.421 53.598 0.823 RESID 55 (L): CB 43.024 43.024 43.246 -0.222 RESID 55 (L): H 8.567 8.567 8.918 -0.351 RESID 56 (R): N 120.442 120.442 119.343 1.099 RESID 56 (R): HA 4.569 4.569 4.718 -0.149 RESID 56 (R): CA 54.553 54.553 54.854 -0.301 RESID 56 (R): CB 31.817 31.817 31.428 0.389 RESID 56 (R): H 8.101 8.101 8.299 -0.198 RESID 57 (C): N 123.891 123.891 126.897 -3.006 RESID 57 (C): HA 3.953 3.953 4.244 -0.291 RESID 57 (C): CA 59.135 59.135 60.081 -0.946 RESID 57 (C): CB 31.290 31.290 28.790 2.500 RESID 57 (C): H 8.828 8.828 8.573 0.255 RESID 58 (Q): N 128.172 128.172 126.840 1.332 RESID 58 (Q): HA 4.121 4.121 4.049 0.072 RESID 58 (Q): CA 58.528 58.528 57.291 1.237 RESID 58 (Q): CB 29.950 29.950 27.596 2.354 RESID 58 (Q): H 9.222 9.222 8.452 0.770 RESID 59 (Q): N 121.709 121.709 115.263 6.446 RESID 59 (Q): HA 4.589 4.589 4.328 0.261 RESID 59 (Q): CA 57.609 57.609 57.718 -0.109 RESID 59 (Q): CB 29.717 29.717 29.006 0.711 RESID 59 (Q): H 9.200 9.200 7.543 1.657 RESID 60 (C): N 119.482 119.482 117.618 1.864 RESID 60 (C): HA 4.794 4.794 4.690 0.104 RESID 60 (C): CA 59.458 59.458 59.345 0.113 RESID 60 (C): CB 32.179 32.179 27.574 4.605 RESID 60 (C): H 8.566 8.566 7.605 0.961 RESID 61 (Q): N 115.153 115.153 115.022 0.131 RESID 61 (Q): HA 4.153 4.153 3.933 0.220 RESID 61 (Q): CA 57.979 57.979 56.935 1.044 RESID 61 (Q): CB 25.342 25.342 25.643 -0.301 RESID 61 (Q): H 7.672 7.672 8.447 -0.775 RESID 62 (A): N 124.669 124.669 119.293 5.376 RESID 62 (A): HA 4.437 4.437 4.604 -0.167 RESID 62 (A): CA 52.064 52.064 51.131 0.933 RESID 62 (A): CB 20.822 20.822 21.539 -0.717 RESID 62 (A): H 8.728 8.728 7.603 1.125 RESID 63 (E): N 119.649 119.649 119.025 0.624 RESID 63 (E): HA 4.037 4.037 4.184 -0.147 RESID 63 (E): CA 57.332 57.332 56.887 0.445 RESID 63 (E): CB 29.262 29.262 30.040 -0.778 RESID 63 (E): H 8.523 8.523 8.455 0.068 RESID 64 (A): N 128.762 128.762 129.200 -0.438 RESID 64 (A): HA 4.386 4.386 4.678 -0.292 RESID 64 (A): CA 50.354 50.354 50.878 -0.524 RESID 64 (A): CB 18.335 18.335 19.861 -1.526 RESID 64 (A): H 8.581 8.581 8.267 0.314 RESID 65 (K): N 122.223 122.223 125.074 -2.851 RESID 65 (K): HA 4.081 4.081 4.317 -0.236 RESID 65 (K): CA 57.055 57.055 59.578 -2.523 RESID 65 (K): CB 32.306 32.306 32.838 -0.532 RESID 65 (K): H 8.175 8.175 8.543 -0.368 RESID 66 (C): N 117.296 117.296 117.364 -0.068 RESID 66 (C): HA 4.692 4.692 4.790 -0.098 RESID 66 (C): CA 53.727 53.727 56.268 -2.541 RESID 66 (C): H 8.790 8.790 8.311 0.479 RESID 67 (P): HA 4.397 4.397 4.683 -0.286 RESID 67 (P): CA 62.829 62.829 62.877 -0.049 RESID 67 (P): CB 31.785 31.785 32.720 -0.935 RESID 68 (K): N 121.724 121.724 120.678 1.046 RESID 68 (K): HA 4.285 4.285 4.664 -0.379 RESID 68 (K): CA 54.929 54.929 54.448 0.481 RESID 68 (K): CB 33.327 33.327 35.633 -2.306 RESID 68 (K): H 8.662 8.662 8.167 0.495 RESID 69 (L): N 125.851 125.851 123.314 2.537 RESID 69 (L): HA 4.474 4.474 4.804 -0.330 RESID 69 (L): CA 54.454 54.454 54.001 0.453 RESID 69 (L): CB 41.720 41.720 41.967 -0.247 RESID 69 (L): H 8.320 8.320 8.536 -0.216 RESID 70 (L): N 128.488 128.488 126.380 2.108 RESID 70 (L): HA 4.648 4.648 4.248 0.400 RESID 70 (L): CA 53.127 53.127 54.282 -1.155 RESID 70 (L): CB 42.832 42.832 41.522 1.310 RESID 70 (L): H 8.677 8.677 8.190 0.487 RESID 71 (P): HA 4.276 4.276 4.393 -0.117 RESID 71 (P): CA 64.790 64.790 64.643 0.147 RESID 71 (P): CB 31.460 31.460 31.498 -0.039 RESID 72 (C): N 112.135 112.135 115.472 -3.337 RESID 72 (C): HA 4.274 4.274 4.585 -0.311 RESID 72 (C): CA 57.194 57.194 58.184 -0.990 RESID 72 (C): CB 31.085 31.085 26.423 4.662 RESID 72 (C): H 7.204 7.204 7.951 -0.747 RESID 73 (L): N 114.341 114.341 115.989 -1.648 RESID 73 (L): HA 3.868 3.868 3.943 -0.075 RESID 73 (L): CA 56.500 56.500 55.669 0.831 RESID 73 (L): CB 37.671 37.671 38.951 -1.280 RESID 73 (L): H 8.043 8.043 7.431 0.612 RESID 74 (H): N 120.386 120.386 115.975 4.411 RESID 74 (H): HA 4.990 4.990 5.100 -0.110 RESID 74 (H): CA 58.672 58.672 54.364 4.308 RESID 74 (H): CB 31.354 31.354 31.361 -0.007 RESID 74 (H): H 7.831 7.831 7.872 -0.041 RESID 75 (T): N 118.963 118.963 116.423 2.540 RESID 75 (T): HA 4.730 4.730 4.628 0.102 RESID 75 (T): CA 62.185 62.185 62.235 -0.050 RESID 75 (T): CB 69.640 69.640 70.182 -0.542 RESID 75 (T): H 8.889 8.889 8.149 0.740 RESID 76 (L): N 128.330 128.330 126.472 1.858 RESID 76 (L): HA 5.933 5.933 4.786 1.147 RESID 76 (L): CA 51.509 51.509 53.320 -1.811 RESID 76 (L): CB 46.194 46.194 47.361 -1.167 RESID 76 (L): H 8.767 8.767 8.096 0.671 RESID 77 (C): N 119.360 119.360 116.479 2.881 RESID 77 (C): HA 4.732 4.732 4.996 -0.264 RESID 77 (C): CA 56.870 56.870 56.560 0.310 RESID 77 (C): CB 31.698 31.698 29.667 2.031 RESID 77 (C): H 9.510 9.510 8.387 1.123 RESID 78 (S): N 114.841 114.841 118.192 -3.351 RESID 78 (S): HA 4.037 4.037 4.093 -0.056 RESID 78 (S): CA 61.756 61.756 61.685 0.071 RESID 78 (S): CB 62.254 62.254 63.034 -0.780 RESID 78 (S): H 8.593 8.593 8.705 -0.112 RESID 79 (G): N 111.904 111.904 108.894 3.010 RESID 79 (G): CA 46.777 46.777 46.985 -0.208 RESID 79 (G): H 8.391 8.391 8.776 -0.385 RESID 80 (C): N 126.807 126.807 120.276 6.531 RESID 80 (C): HA 3.954 3.954 4.479 -0.525 RESID 80 (C): CA 65.189 65.189 61.451 3.738 RESID 80 (C): CB 28.846 28.846 25.978 2.868 RESID 80 (C): H 9.039 9.039 7.891 1.148 RESID 81 (L): N 120.440 120.440 121.621 -1.181 RESID 81 (L): HA 4.132 4.132 4.059 0.073 RESID 81 (L): CA 57.443 57.443 57.935 -0.492 RESID 81 (L): CB 41.782 41.782 40.877 0.905 RESID 81 (L): H 8.109 8.109 8.086 0.023 RESID 82 (E): N 120.149 120.149 119.348 0.801 RESID 82 (E): HA 4.037 4.037 4.134 -0.097 RESID 82 (E): CA 59.319 59.319 59.190 0.129 RESID 82 (E): CB 28.927 28.927 29.939 -1.012 RESID 82 (E): H 8.432 8.432 7.949 0.483 RESID 83 (A): N 120.334 120.334 123.516 -3.182 RESID 83 (A): HA 4.299 4.299 4.237 0.062 RESID 83 (A): CA 53.543 53.543 54.701 -1.158 RESID 83 (A): CB 18.334 18.334 18.950 -0.616 RESID 83 (A): H 7.715 7.715 8.090 -0.375 RESID 84 (S): N 112.368 112.368 112.985 -0.617 RESID 84 (S): HA 4.494 4.494 4.490 0.004 RESID 84 (S): CA 58.210 58.210 58.106 0.104 RESID 84 (S): CB 63.837 63.837 63.117 0.720 RESID 84 (S): H 7.570 7.570 7.947 -0.377 RESID 85 (G): N 110.612 110.612 109.882 0.730 RESID 85 (G): CA 46.841 46.841 46.164 0.677 RESID 85 (G): H 7.955 7.955 7.410 0.545 RESID 86 (M): N 113.856 113.856 113.245 0.611 RESID 86 (M): HA 3.804 3.804 3.971 -0.167 RESID 86 (M): CA 55.160 55.160 56.196 -1.036 RESID 86 (M): CB 28.494 28.494 29.924 -1.429 RESID 86 (M): H 8.489 8.489 8.200 0.289 RESID 87 (Q): N 116.394 116.394 117.535 -1.141 RESID 87 (Q): HA 4.449 4.449 4.190 0.259 RESID 87 (Q): CA 53.404 53.404 57.489 -4.085 RESID 87 (Q): CB 30.964 30.964 30.205 0.759 RESID 87 (Q): H 7.188 7.188 7.741 -0.553 RESID 88 (C): N 124.484 124.484 118.715 5.769 RESID 88 (C): HA 4.300 4.300 4.860 -0.560 RESID 88 (C): CA 57.101 57.101 57.450 -0.349 RESID 88 (C): CB 31.117 31.117 26.626 4.491 RESID 88 (C): H 8.616 8.616 8.683 -0.067 RESID 89 (P): HA 4.509 4.509 4.627 -0.118 RESID 89 (P): CA 63.715 63.715 65.136 -1.421 RESID 89 (P): CB 31.717 31.717 32.367 -0.651 RESID 90 (I): N 123.484 123.484 117.677 5.807 RESID 90 (I): HA 3.783 3.783 3.738 0.045 RESID 90 (I): CA 62.878 62.878 61.905 0.973 RESID 90 (I): CB 37.483 37.483 35.953 1.530 RESID 90 (I): H 8.908 8.908 8.025 0.883 RESID 91 (C): N 120.890 120.890 118.470 2.420 RESID 91 (C): HA 4.517 4.517 4.214 0.303 RESID 91 (C): CA 60.891 60.891 61.646 -0.755 RESID 91 (C): CB 31.244 31.244 26.005 5.239 RESID 91 (C): H 8.587 8.587 7.924 0.663 RESID 92 (Q): N 116.563 116.563 119.768 -3.205 RESID 92 (Q): HA 4.132 4.132 4.150 -0.018 RESID 92 (Q): CA 56.824 56.824 57.932 -1.108 RESID 92 (Q): CB 27.216 27.216 29.156 -1.940 RESID 92 (Q): H 7.787 7.787 8.240 -0.453 RESID 93 (A): N 125.273 125.273 121.572 3.701 RESID 93 (A): HA 4.561 4.561 4.800 -0.239 RESID 93 (A): CA 50.862 50.862 48.972 1.890 RESID 93 (A): CB 18.415 18.415 19.609 -1.194 RESID 93 (A): H 8.031 8.031 7.609 0.422 RESID 94 (P): HA 4.538 4.538 4.516 0.022 RESID 94 (P): CA 62.513 62.513 62.358 0.155 RESID 94 (P): CB 31.684 31.684 30.048 1.636 RESID 95 (W): N 121.986 121.986 124.670 -2.684 RESID 95 (W): HA 5.042 5.042 4.661 0.381 RESID 95 (W): CA 54.005 54.005 54.284 -0.279 RESID 95 (W): CB 28.846 28.846 28.011 0.835 RESID 95 (W): H 8.012 8.012 8.364 -0.352 RESID 96 (P): HA 4.490 4.490 4.119 0.371 RESID 96 (P): CA 62.900 62.900 62.433 0.467 RESID 96 (P): CB 31.550 31.550 31.765 -0.215 RESID 97 (L): N 122.075 122.075 123.671 -1.596 RESID 97 (L): HA 4.299 4.299 3.537 0.762 RESID 97 (L): CA 55.206 55.206 55.470 -0.264 RESID 97 (L): CB 42.046 42.046 42.111 -0.065 RESID 97 (L): H 8.224 8.224 8.054 0.170 RESID 98 (G): N 110.020 110.020 108.888 1.132 RESID 98 (G): CA 45.085 45.085 45.264 -0.180 RESID 98 (G): H 8.444 8.444 8.328 0.116 RESID 99 (A): N 123.511 123.511 121.965 1.546 RESID 99 (A): HA 4.299 4.299 4.608 -0.309 RESID 99 (A): CA 52.249 52.249 51.634 0.615 RESID 99 (A): CB 18.936 18.936 19.536 -0.600 RESID 99 (A): H 8.176 8.176 8.187 -0.011 RESID 100 (D): N 119.098 119.098 121.099 -2.001 RESID 100 (D): HA 4.561 4.561 4.508 0.053 RESID 100 (D): CA 53.912 53.912 54.291 -0.379 RESID 100 (D): CB 40.580 40.580 40.745 -0.165 RESID 100 (D): H 8.383 8.383 8.050 0.333 RESID 101 (T): N 116.696 116.696 120.184 -3.488 RESID 101 (T): HA 4.517 4.517 4.396 0.121 RESID 101 (T): CA 59.551 59.551 59.977 -0.426 RESID 101 (T): CB 69.589 69.589 67.950 1.639 RESID 101 (T): H 8.017 8.017 7.849 0.168 RESID 102 (P): HA 4.336 4.336 4.398 -0.062 RESID 102 (P): CA 62.884 62.884 62.581 0.302 RESID 102 (P): CB 31.767 31.767 32.354 -0.587 RESID 103 (A): N 125.184 125.184 123.111 2.073 RESID 103 (A): HA 4.285 4.285 3.989 0.296 RESID 103 (A): CA 52.017 52.017 51.889 0.128 RESID 103 (A): CB 18.974 18.974 19.096 -0.122 RESID 103 (A): H 8.333 8.333 8.035 0.298 N HA C CA CB H RESID 51 (E): 1.391 -0.507 ----- 0.745 -1.281 -0.498 RESID 52 (F): 1.185 -0.233 ----- 0.999 -1.779 -0.425 RESID 53 (Q): -0.284 -0.208 ----- 0.546 2.879 0.121 RESID 54 (F): 1.071 -0.008 ----- -1.473 -3.160 0.286 RESID 55 (L): 3.806 -0.416 ----- 0.823 -0.222 -0.351 RESID 56 (R): 1.099 -0.149 ----- -0.301 0.389 -0.198 RESID 57 (C): -3.006 -0.291 ----- -0.946 2.500 0.255 RESID 58 (Q): 1.332 0.072 ----- 1.237 2.354 0.770 RESID 59 (Q): 6.446 0.261 ----- -0.109 0.711 1.657 RESID 60 (C): 1.864 0.104 ----- 0.113 4.605 0.961 RESID 61 (Q): 0.131 0.220 ----- 1.044 -0.301 -0.775 RESID 62 (A): 5.376 -0.167 ----- 0.933 -0.717 1.125 RESID 63 (E): 0.624 -0.147 ----- 0.445 -0.778 0.068 RESID 64 (A): -0.438 -0.292 ----- -0.524 -1.526 0.314 RESID 65 (K): -2.851 -0.236 ----- -2.523 -0.532 -0.368 RESID 66 (C): -0.068 -0.098 ----- -2.541 ----- 0.479 RESID 67 (P): ----- -0.286 ----- -0.049 -0.935 ----- RESID 68 (K): 1.046 -0.379 ----- 0.481 -2.306 0.495 RESID 69 (L): 2.537 -0.330 ----- 0.453 -0.247 -0.216 RESID 70 (L): 2.108 0.400 ----- -1.155 1.310 0.487 RESID 71 (P): ----- -0.117 ----- 0.147 -0.039 ----- RESID 72 (C): -3.337 -0.311 ----- -0.990 4.662 -0.747 RESID 73 (L): -1.648 -0.075 ----- 0.831 -1.280 0.612 RESID 74 (H): 4.411 -0.110 ----- 4.308 -0.007 -0.041 RESID 75 (T): 2.540 0.102 ----- -0.050 -0.542 0.740 RESID 76 (L): 1.858 1.147 ----- -1.811 -1.167 0.671 RESID 77 (C): 2.881 -0.264 ----- 0.310 2.031 1.123 RESID 78 (S): -3.351 -0.056 ----- 0.071 -0.780 -0.112 RESID 79 (G): 3.010 ----- ----- -0.208 ----- -0.385 RESID 80 (C): 6.531 -0.525 ----- 3.738 2.868 1.148 RESID 81 (L): -1.181 0.073 ----- -0.492 0.905 0.023 RESID 82 (E): 0.801 -0.097 ----- 0.129 -1.012 0.483 RESID 83 (A): -3.182 0.062 ----- -1.158 -0.616 -0.375 RESID 84 (S): -0.617 0.004 ----- 0.104 0.720 -0.377 RESID 85 (G): 0.730 ----- ----- 0.677 ----- 0.545 RESID 86 (M): 0.611 -0.167 ----- -1.036 -1.429 0.289 RESID 87 (Q): -1.141 0.259 ----- -4.085 0.759 -0.553 RESID 88 (C): 5.769 -0.560 ----- -0.349 4.491 -0.067 RESID 89 (P): ----- -0.118 ----- -1.421 -0.651 ----- RESID 90 (I): 5.807 0.045 ----- 0.973 1.530 0.883 RESID 91 (C): 2.420 0.303 ----- -0.755 5.239 0.663 RESID 92 (Q): -3.205 -0.018 ----- -1.108 -1.940 -0.453 RESID 93 (A): 3.701 -0.239 ----- 1.890 -1.194 0.422 RESID 94 (P): ----- 0.022 ----- 0.155 1.636 ----- RESID 95 (W): -2.684 0.381 ----- -0.279 0.835 -0.352 RESID 96 (P): ----- 0.371 ----- 0.467 -0.215 ----- RESID 97 (L): -1.596 0.762 ----- -0.264 -0.065 0.170 RESID 98 (G): 1.132 ----- ----- -0.180 ----- 0.116 RESID 99 (A): 1.546 -0.309 ----- 0.615 -0.600 -0.011 RESID 100 (D): -2.001 0.053 ----- -0.379 -0.165 0.333 RESID 101 (T): -3.488 0.121 ----- -0.426 1.639 0.168 RESID 102 (P): ----- -0.062 ----- 0.302 -0.587 ----- RESID 103 (A): 2.073 0.296 ----- 0.128 -0.122 0.298 DATA CS_STAT_INFO N RMS: 2.850 ppm Count: 48 Average Difference: -0.828 +/- 2.756 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 57 Average Difference: 0.024 +/- 0.312 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: 1.304 ppm Count: 54 Average Difference: 0.024 +/- 1.317 ppm DATA CS_STAT_INFO CB RMS: 1.872 ppm Count: 50 Average Difference: -0.298 +/- 1.867 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 48 Average Difference: -0.190 +/- 0.548 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 50 (E): N 120.583 120.583 121.415 -0.832 RESID 50 (E): HA 4.168 4.168 4.643 -0.475 RESID 50 (E): CA 56.824 56.824 55.926 0.898 RESID 50 (E): CB 29.718 29.718 30.789 -1.071 RESID 50 (E): H 8.300 8.300 8.271 0.029 RESID 51 (E): N 121.142 121.142 120.893 0.249 RESID 51 (E): HA 4.124 4.124 4.624 -0.500 RESID 51 (E): CA 56.362 56.362 56.001 0.361 RESID 51 (E): CB 29.727 29.727 30.724 -0.997 RESID 51 (E): H 8.140 8.140 8.756 -0.616 RESID 52 (F): N 120.500 120.500 119.422 1.078 RESID 52 (F): HA 4.515 4.515 4.633 -0.118 RESID 52 (F): CA 57.409 57.409 56.992 0.417 RESID 52 (F): CB 39.326 39.326 39.865 -0.539 RESID 52 (F): H 8.106 8.106 8.018 0.088 RESID 53 (Q): N 121.616 121.616 122.024 -0.408 RESID 53 (Q): HA 4.212 4.212 4.543 -0.331 RESID 53 (Q): CA 55.345 55.345 55.152 0.193 RESID 53 (Q): CB 29.357 29.357 27.054 2.303 RESID 53 (Q): H 8.047 8.047 8.825 -0.778 RESID 54 (F): N 120.217 120.217 120.211 0.006 RESID 54 (F): HA 4.648 4.648 4.815 -0.167 RESID 54 (F): CA 56.824 56.824 57.649 -0.825 RESID 54 (F): CB 39.522 39.522 41.660 -2.138 RESID 54 (F): H 7.956 7.956 7.907 0.049 RESID 55 (L): N 123.391 123.391 122.297 1.094 RESID 55 (L): HA 4.386 4.386 4.985 -0.599 RESID 55 (L): CA 54.421 54.421 53.773 0.648 RESID 55 (L): CB 43.024 43.024 43.996 -0.972 RESID 55 (L): H 8.567 8.567 9.091 -0.524 RESID 56 (R): N 120.442 120.442 120.150 0.292 RESID 56 (R): HA 4.569 4.569 4.772 -0.203 RESID 56 (R): CA 54.553 54.553 55.034 -0.481 RESID 56 (R): CB 31.817 31.817 31.892 -0.075 RESID 56 (R): H 8.101 8.101 8.373 -0.272 RESID 57 (C): N 123.891 123.891 127.280 -3.389 RESID 57 (C): HA 3.953 3.953 4.358 -0.405 RESID 57 (C): CA 59.135 59.135 59.913 -0.778 RESID 57 (C): CB 31.290 31.290 28.370 2.920 RESID 57 (C): H 8.828 8.828 8.556 0.272 RESID 58 (Q): N 128.172 128.172 127.045 1.127 RESID 58 (Q): HA 4.121 4.121 4.120 0.001 RESID 58 (Q): CA 58.528 58.528 57.453 1.075 RESID 58 (Q): CB 29.950 29.950 28.082 1.868 RESID 58 (Q): H 9.222 9.222 8.363 0.859 RESID 59 (Q): N 121.709 121.709 115.601 6.108 RESID 59 (Q): HA 4.589 4.589 4.317 0.272 RESID 59 (Q): CA 57.609 57.609 57.604 0.005 RESID 59 (Q): CB 29.717 29.717 29.054 0.663 RESID 59 (Q): H 9.200 9.200 7.499 1.701 RESID 60 (C): N 119.482 119.482 117.339 2.143 RESID 60 (C): HA 4.794 4.794 4.736 0.058 RESID 60 (C): CA 59.458 59.458 58.883 0.575 RESID 60 (C): CB 32.179 32.179 27.807 4.372 RESID 60 (C): H 8.566 8.566 7.885 0.681 RESID 61 (Q): N 115.153 115.153 116.002 -0.849 RESID 61 (Q): HA 4.153 4.153 3.988 0.165 RESID 61 (Q): CA 57.979 57.979 56.978 1.001 RESID 61 (Q): CB 25.342 25.342 25.968 -0.626 RESID 61 (Q): H 7.672 7.672 8.223 -0.551 RESID 62 (A): N 124.669 124.669 119.250 5.419 RESID 62 (A): HA 4.437 4.437 4.641 -0.204 RESID 62 (A): CA 52.064 52.064 50.374 1.690 RESID 62 (A): CB 20.822 20.822 21.292 -0.470 RESID 62 (A): H 8.728 8.728 7.471 1.257 RESID 63 (E): N 119.649 119.649 119.430 0.219 RESID 63 (E): HA 4.037 4.037 4.198 -0.161 RESID 63 (E): CA 57.332 57.332 57.388 -0.056 RESID 63 (E): CB 29.262 29.262 30.257 -0.995 RESID 63 (E): H 8.523 8.523 8.518 0.005 RESID 64 (A): N 128.762 128.762 128.209 0.553 RESID 64 (A): HA 4.386 4.386 4.713 -0.327 RESID 64 (A): CA 50.354 50.354 50.899 -0.545 RESID 64 (A): CB 18.335 18.335 19.764 -1.429 RESID 64 (A): H 8.581 8.581 8.511 0.070 RESID 65 (K): N 122.223 122.223 124.700 -2.477 RESID 65 (K): HA 4.081 4.081 4.363 -0.282 RESID 65 (K): CA 57.055 57.055 59.191 -2.136 RESID 65 (K): CB 32.306 32.306 32.919 -0.613 RESID 65 (K): H 8.175 8.175 8.752 -0.577 RESID 66 (C): N 117.296 117.296 117.086 0.210 RESID 66 (C): HA 4.692 4.692 4.809 -0.117 RESID 66 (C): CA 53.727 53.727 56.444 -2.717 RESID 66 (C): H 8.790 8.790 8.324 0.466 RESID 67 (P): HA 4.397 4.397 4.682 -0.285 RESID 67 (P): CA 62.829 62.829 62.786 0.043 RESID 67 (P): CB 31.785 31.785 32.741 -0.956 RESID 68 (K): N 121.724 121.724 118.202 3.522 RESID 68 (K): HA 4.285 4.285 4.612 -0.327 RESID 68 (K): CA 54.929 54.929 55.080 -0.151 RESID 68 (K): CB 33.327 33.327 36.134 -2.807 RESID 68 (K): H 8.662 8.662 8.464 0.198 RESID 69 (L): N 125.851 125.851 125.651 0.200 RESID 69 (L): HA 4.474 4.474 5.025 -0.551 RESID 69 (L): CA 54.454 54.454 53.758 0.696 RESID 69 (L): CB 41.720 41.720 41.334 0.386 RESID 69 (L): H 8.320 8.320 8.567 -0.247 RESID 70 (L): N 128.488 128.488 127.474 1.014 RESID 70 (L): HA 4.648 4.648 4.267 0.381 RESID 70 (L): CA 53.127 53.127 54.761 -1.634 RESID 70 (L): CB 42.832 42.832 41.441 1.391 RESID 70 (L): H 8.677 8.677 7.959 0.718 RESID 71 (P): HA 4.276 4.276 4.356 -0.080 RESID 71 (P): CA 64.790 64.790 64.626 0.164 RESID 71 (P): CB 31.460 31.460 31.542 -0.082 RESID 72 (C): N 112.135 112.135 115.863 -3.728 RESID 72 (C): HA 4.274 4.274 4.646 -0.372 RESID 72 (C): CA 57.194 57.194 57.700 -0.506 RESID 72 (C): CB 31.085 31.085 25.675 5.410 RESID 72 (C): H 7.204 7.204 7.763 -0.559 RESID 73 (L): N 114.341 114.341 115.943 -1.602 RESID 73 (L): HA 3.868 3.868 4.013 -0.145 RESID 73 (L): CA 56.500 56.500 55.310 1.190 RESID 73 (L): CB 37.671 37.671 39.555 -1.884 RESID 73 (L): H 8.043 8.043 7.332 0.711 RESID 74 (H): N 120.386 120.386 116.005 4.381 RESID 74 (H): HA 4.990 4.990 5.046 -0.056 RESID 74 (H): CA 58.672 58.672 54.325 4.347 RESID 74 (H): CB 31.354 31.354 31.463 -0.109 RESID 74 (H): H 7.831 7.831 7.954 -0.123 RESID 75 (T): N 118.963 118.963 117.058 1.905 RESID 75 (T): HA 4.730 4.730 4.799 -0.069 RESID 75 (T): CA 62.185 62.185 62.134 0.051 RESID 75 (T): CB 69.640 69.640 69.855 -0.215 RESID 75 (T): H 8.889 8.889 8.388 0.501 RESID 76 (L): N 128.330 128.330 126.966 1.364 RESID 76 (L): HA 5.933 5.933 4.969 0.964 RESID 76 (L): CA 51.509 51.509 52.942 -1.433 RESID 76 (L): CB 46.194 46.194 46.912 -0.718 RESID 76 (L): H 8.767 8.767 8.063 0.704 RESID 77 (C): N 119.360 119.360 117.022 2.338 RESID 77 (C): HA 4.732 4.732 4.946 -0.214 RESID 77 (C): CA 56.870 56.870 56.421 0.449 RESID 77 (C): CB 31.698 31.698 29.217 2.481 RESID 77 (C): H 9.510 9.510 8.346 1.164 RESID 78 (S): N 114.841 114.841 117.476 -2.635 RESID 78 (S): HA 4.037 4.037 4.163 -0.126 RESID 78 (S): CA 61.756 61.756 62.311 -0.555 RESID 78 (S): CB 62.254 62.254 62.896 -0.642 RESID 78 (S): H 8.593 8.593 8.653 -0.060 RESID 79 (G): N 111.904 111.904 108.576 3.328 RESID 79 (G): CA 46.777 46.777 47.099 -0.322 RESID 79 (G): H 8.391 8.391 8.778 -0.387 RESID 80 (C): N 126.807 126.807 119.111 7.696 RESID 80 (C): HA 3.954 3.954 4.246 -0.292 RESID 80 (C): CA 65.189 65.189 62.137 3.052 RESID 80 (C): CB 28.846 28.846 26.047 2.799 RESID 80 (C): H 9.039 9.039 7.687 1.352 RESID 81 (L): N 120.440 120.440 121.330 -0.890 RESID 81 (L): HA 4.132 4.132 4.125 0.007 RESID 81 (L): CA 57.443 57.443 57.790 -0.347 RESID 81 (L): CB 41.782 41.782 40.766 1.016 RESID 81 (L): H 8.109 8.109 8.094 0.015 RESID 82 (E): N 120.149 120.149 119.812 0.337 RESID 82 (E): HA 4.037 4.037 4.151 -0.114 RESID 82 (E): CA 59.319 59.319 59.244 0.075 RESID 82 (E): CB 28.927 28.927 29.930 -1.003 RESID 82 (E): H 8.432 8.432 8.053 0.379 RESID 83 (A): N 120.334 120.334 123.234 -2.900 RESID 83 (A): HA 4.299 4.299 4.214 0.085 RESID 83 (A): CA 53.543 53.543 54.721 -1.178 RESID 83 (A): CB 18.334 18.334 18.628 -0.294 RESID 83 (A): H 7.715 7.715 8.298 -0.583 RESID 84 (S): N 112.368 112.368 113.762 -1.394 RESID 84 (S): HA 4.494 4.494 4.523 -0.029 RESID 84 (S): CA 58.210 58.210 57.257 0.953 RESID 84 (S): CB 63.837 63.837 63.111 0.727 RESID 84 (S): H 7.570 7.570 7.740 -0.170 RESID 85 (G): N 110.612 110.612 110.394 0.218 RESID 85 (G): CA 46.841 46.841 45.771 1.070 RESID 85 (G): H 7.955 7.955 7.462 0.493 RESID 86 (M): N 113.856 113.856 111.443 2.413 RESID 86 (M): HA 3.804 3.804 3.903 -0.099 RESID 86 (M): CA 55.160 55.160 56.495 -1.335 RESID 86 (M): CB 28.494 28.494 30.684 -2.190 RESID 86 (M): H 8.489 8.489 8.227 0.262 RESID 87 (Q): N 116.394 116.394 117.688 -1.294 RESID 87 (Q): HA 4.449 4.449 4.195 0.254 RESID 87 (Q): CA 53.404 53.404 57.136 -3.732 RESID 87 (Q): CB 30.964 30.964 29.608 1.356 RESID 87 (Q): H 7.188 7.188 7.815 -0.627 RESID 88 (C): N 124.484 124.484 119.472 5.012 RESID 88 (C): HA 4.300 4.300 4.907 -0.607 RESID 88 (C): CA 57.101 57.101 56.561 0.540 RESID 88 (C): CB 31.117 31.117 26.285 4.832 RESID 88 (C): H 8.616 8.616 8.622 -0.006 RESID 89 (P): HA 4.509 4.509 4.327 0.182 RESID 89 (P): CA 63.715 63.715 65.098 -1.383 RESID 89 (P): CB 31.717 31.717 31.905 -0.188 RESID 90 (I): N 123.484 123.484 115.965 7.519 RESID 90 (I): HA 3.783 3.783 3.690 0.093 RESID 90 (I): CA 62.878 62.878 60.543 2.335 RESID 90 (I): CB 37.483 37.483 35.297 2.187 RESID 90 (I): H 8.908 8.908 7.971 0.937 RESID 91 (C): N 120.890 120.890 117.041 3.849 RESID 91 (C): HA 4.517 4.517 4.334 0.183 RESID 91 (C): CA 60.891 60.891 59.730 1.161 RESID 91 (C): CB 31.244 31.244 25.816 5.428 RESID 91 (C): H 8.587 8.587 7.497 1.090 RESID 92 (Q): N 116.563 116.563 118.838 -2.275 RESID 92 (Q): HA 4.132 4.132 4.079 0.053 RESID 92 (Q): CA 56.824 56.824 57.675 -0.851 RESID 92 (Q): CB 27.216 27.216 28.986 -1.770 RESID 92 (Q): H 7.787 7.787 7.661 0.126 RESID 93 (A): N 125.273 125.273 120.732 4.541 RESID 93 (A): HA 4.561 4.561 4.761 -0.200 RESID 93 (A): CA 50.862 50.862 49.802 1.060 RESID 93 (A): CB 18.415 18.415 20.393 -1.978 RESID 93 (A): H 8.031 8.031 7.376 0.655 RESID 94 (P): HA 4.538 4.538 4.584 -0.046 RESID 94 (P): CA 62.513 62.513 62.584 -0.071 RESID 94 (P): CB 31.684 31.684 29.811 1.873 RESID 95 (W): N 121.986 121.986 124.993 -3.007 RESID 95 (W): HA 5.042 5.042 4.744 0.298 RESID 95 (W): CA 54.005 54.005 54.417 -0.412 RESID 95 (W): CB 28.846 28.846 28.061 0.785 RESID 95 (W): H 8.012 8.012 8.398 -0.386 RESID 96 (P): HA 4.490 4.490 4.163 0.327 RESID 96 (P): CA 62.900 62.900 62.524 0.376 RESID 96 (P): CB 31.550 31.550 31.523 0.027 RESID 97 (L): N 122.075 122.075 119.990 2.085 RESID 97 (L): HA 4.299 4.299 4.260 0.039 RESID 97 (L): CA 55.206 55.206 53.577 1.629 RESID 97 (L): CB 42.046 42.046 43.115 -1.069 RESID 97 (L): H 8.224 8.224 7.722 0.502 RESID 98 (G): N 110.020 110.020 106.193 3.827 RESID 98 (G): CA 45.085 45.085 44.554 0.531 RESID 98 (G): H 8.444 8.444 8.576 -0.132 RESID 99 (A): N 123.511 123.511 124.287 -0.776 RESID 99 (A): HA 4.299 4.299 4.372 -0.073 RESID 99 (A): CA 52.249 52.249 51.754 0.495 RESID 99 (A): CB 18.936 18.936 19.766 -0.830 RESID 99 (A): H 8.176 8.176 7.873 0.303 RESID 100 (D): N 119.098 119.098 122.848 -3.750 RESID 100 (D): HA 4.561 4.561 4.577 -0.016 RESID 100 (D): CA 53.912 53.912 54.960 -1.048 RESID 100 (D): CB 40.580 40.580 40.236 0.344 RESID 100 (D): H 8.383 8.383 8.516 -0.133 RESID 101 (T): N 116.696 116.696 120.568 -3.872 RESID 101 (T): HA 4.517 4.517 4.643 -0.126 RESID 101 (T): CA 59.551 59.551 59.374 0.177 RESID 101 (T): CB 69.589 69.589 69.533 0.056 RESID 101 (T): H 8.017 8.017 7.887 0.130 RESID 102 (P): HA 4.336 4.336 4.496 -0.160 RESID 102 (P): CA 62.884 62.884 62.107 0.777 RESID 102 (P): CB 31.767 31.767 32.525 -0.758 RESID 103 (A): N 125.184 125.184 124.728 0.456 RESID 103 (A): HA 4.285 4.285 4.066 0.219 RESID 103 (A): CA 52.017 52.017 52.073 -0.056 RESID 103 (A): CB 18.974 18.974 18.089 0.885 RESID 103 (A): H 8.333 8.333 8.312 0.021 N HA C CA CB H RESID 51 (E): 0.249 -0.500 ----- 0.361 -0.997 -0.616 RESID 52 (F): 1.078 -0.118 ----- 0.417 -0.539 0.088 RESID 53 (Q): -0.408 -0.331 ----- 0.193 2.303 -0.778 RESID 54 (F): 0.006 -0.167 ----- -0.825 -2.138 0.049 RESID 55 (L): 1.094 -0.599 ----- 0.648 -0.972 -0.524 RESID 56 (R): 0.292 -0.203 ----- -0.481 -0.075 -0.272 RESID 57 (C): -3.389 -0.405 ----- -0.778 2.920 0.272 RESID 58 (Q): 1.127 0.001 ----- 1.075 1.868 0.859 RESID 59 (Q): 6.108 0.272 ----- 0.005 0.663 1.701 RESID 60 (C): 2.143 0.058 ----- 0.575 4.372 0.681 RESID 61 (Q): -0.849 0.165 ----- 1.001 -0.626 -0.551 RESID 62 (A): 5.419 -0.204 ----- 1.690 -0.470 1.257 RESID 63 (E): 0.219 -0.161 ----- -0.056 -0.995 0.005 RESID 64 (A): 0.553 -0.327 ----- -0.545 -1.429 0.070 RESID 65 (K): -2.477 -0.282 ----- -2.136 -0.613 -0.577 RESID 66 (C): 0.210 -0.117 ----- -2.717 ----- 0.466 RESID 67 (P): ----- -0.285 ----- 0.043 -0.956 ----- RESID 68 (K): 3.522 -0.327 ----- -0.151 -2.807 0.198 RESID 69 (L): 0.200 -0.551 ----- 0.696 0.386 -0.247 RESID 70 (L): 1.014 0.381 ----- -1.634 1.391 0.718 RESID 71 (P): ----- -0.080 ----- 0.164 -0.082 ----- RESID 72 (C): -3.728 -0.372 ----- -0.506 5.410 -0.559 RESID 73 (L): -1.602 -0.145 ----- 1.190 -1.884 0.711 RESID 74 (H): 4.381 -0.056 ----- 4.347 -0.109 -0.123 RESID 75 (T): 1.905 -0.069 ----- 0.051 -0.215 0.501 RESID 76 (L): 1.364 0.964 ----- -1.433 -0.718 0.704 RESID 77 (C): 2.338 -0.214 ----- 0.449 2.481 1.164 RESID 78 (S): -2.635 -0.126 ----- -0.555 -0.642 -0.060 RESID 79 (G): 3.328 ----- ----- -0.322 ----- -0.387 RESID 80 (C): 7.696 -0.292 ----- 3.052 2.799 1.352 RESID 81 (L): -0.890 0.007 ----- -0.347 1.016 0.015 RESID 82 (E): 0.337 -0.114 ----- 0.075 -1.003 0.379 RESID 83 (A): -2.900 0.085 ----- -1.178 -0.294 -0.583 RESID 84 (S): -1.394 -0.029 ----- 0.953 0.727 -0.170 RESID 85 (G): 0.218 ----- ----- 1.070 ----- 0.493 RESID 86 (M): 2.413 -0.099 ----- -1.335 -2.190 0.262 RESID 87 (Q): -1.294 0.254 ----- -3.732 1.356 -0.627 RESID 88 (C): 5.012 -0.607 ----- 0.540 4.832 -0.006 RESID 89 (P): ----- 0.182 ----- -1.383 -0.188 ----- RESID 90 (I): 7.519 0.093 ----- 2.335 2.187 0.937 RESID 91 (C): 3.849 0.183 ----- 1.161 5.428 1.090 RESID 92 (Q): -2.275 0.053 ----- -0.851 -1.770 0.126 RESID 93 (A): 4.541 -0.200 ----- 1.060 -1.978 0.655 RESID 94 (P): ----- -0.046 ----- -0.071 1.873 ----- RESID 95 (W): -3.007 0.298 ----- -0.412 0.785 -0.386 RESID 96 (P): ----- 0.327 ----- 0.376 0.027 ----- RESID 97 (L): 2.085 0.039 ----- 1.629 -1.069 0.502 RESID 98 (G): 3.827 ----- ----- 0.531 ----- -0.132 RESID 99 (A): -0.776 -0.073 ----- 0.495 -0.830 0.303 RESID 100 (D): -3.750 -0.016 ----- -1.048 0.344 -0.133 RESID 101 (T): -3.872 -0.126 ----- 0.177 0.056 0.130 RESID 102 (P): ----- -0.160 ----- 0.777 -0.758 ----- RESID 103 (A): 0.456 0.219 ----- -0.056 0.885 0.021 DATA CS_STAT_INFO N RMS: 2.996 ppm Count: 48 Average Difference: -0.801 +/- 2.918 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 57 Average Difference: 0.050 +/- 0.286 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: 1.304 ppm Count: 54 Average Difference: -0.102 +/- 1.312 ppm DATA CS_STAT_INFO CB RMS: 1.944 ppm Count: 50 Average Difference: -0.334 +/- 1.934 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 48 Average Difference: -0.188 +/- 0.585 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 50 (E): N 120.583 120.583 120.180 0.403 RESID 50 (E): HA 4.168 4.168 4.880 -0.712 RESID 50 (E): CA 56.824 56.824 55.467 1.357 RESID 50 (E): CB 29.718 29.718 31.422 -1.704 RESID 50 (E): H 8.300 8.300 8.153 0.147 RESID 51 (E): N 121.142 121.142 119.925 1.217 RESID 51 (E): HA 4.124 4.124 4.290 -0.166 RESID 51 (E): CA 56.362 56.362 56.924 -0.562 RESID 51 (E): CB 29.727 29.727 30.324 -0.597 RESID 51 (E): H 8.140 8.140 8.367 -0.227 RESID 52 (F): N 120.500 120.500 121.846 -1.346 RESID 52 (F): HA 4.515 4.515 4.662 -0.147 RESID 52 (F): CA 57.409 57.409 57.510 -0.101 RESID 52 (F): CB 39.326 39.326 40.194 -0.868 RESID 52 (F): H 8.106 8.106 8.570 -0.464 RESID 53 (Q): N 121.616 121.616 128.410 -6.794 RESID 53 (Q): HA 4.212 4.212 4.504 -0.292 RESID 53 (Q): CA 55.345 55.345 55.375 -0.030 RESID 53 (Q): CB 29.357 29.357 28.524 0.833 RESID 53 (Q): H 8.047 8.047 8.491 -0.444 RESID 54 (F): N 120.217 120.217 123.275 -3.058 RESID 54 (F): HA 4.648 4.648 4.887 -0.239 RESID 54 (F): CA 56.824 56.824 56.654 0.170 RESID 54 (F): CB 39.522 39.522 42.135 -2.613 RESID 54 (F): H 7.956 7.956 8.030 -0.074 RESID 55 (L): N 123.391 123.391 119.537 3.854 RESID 55 (L): HA 4.386 4.386 4.850 -0.464 RESID 55 (L): CA 54.421 54.421 53.430 0.991 RESID 55 (L): CB 43.024 43.024 42.855 0.169 RESID 55 (L): H 8.567 8.567 8.467 0.100 RESID 56 (R): N 120.442 120.442 119.780 0.662 RESID 56 (R): HA 4.569 4.569 4.668 -0.099 RESID 56 (R): CA 54.553 54.553 54.827 -0.274 RESID 56 (R): CB 31.817 31.817 32.400 -0.583 RESID 56 (R): H 8.101 8.101 8.079 0.022 RESID 57 (C): N 123.891 123.891 127.215 -3.324 RESID 57 (C): HA 3.953 3.953 4.339 -0.386 RESID 57 (C): CA 59.135 59.135 60.205 -1.070 RESID 57 (C): CB 31.290 31.290 28.165 3.125 RESID 57 (C): H 8.828 8.828 8.842 -0.014 RESID 58 (Q): N 128.172 128.172 127.511 0.661 RESID 58 (Q): HA 4.121 4.121 4.132 -0.011 RESID 58 (Q): CA 58.528 58.528 57.466 1.062 RESID 58 (Q): CB 29.950 29.950 27.852 2.098 RESID 58 (Q): H 9.222 9.222 8.515 0.707 RESID 59 (Q): N 121.709 121.709 115.369 6.340 RESID 59 (Q): HA 4.589 4.589 4.344 0.245 RESID 59 (Q): CA 57.609 57.609 57.632 -0.023 RESID 59 (Q): CB 29.717 29.717 29.097 0.620 RESID 59 (Q): H 9.200 9.200 7.492 1.708 RESID 60 (C): N 119.482 119.482 117.548 1.934 RESID 60 (C): HA 4.794 4.794 4.705 0.089 RESID 60 (C): CA 59.458 59.458 59.521 -0.063 RESID 60 (C): CB 32.179 32.179 27.841 4.338 RESID 60 (C): H 8.566 8.566 7.682 0.884 RESID 61 (Q): N 115.153 115.153 114.647 0.506 RESID 61 (Q): HA 4.153 4.153 3.962 0.191 RESID 61 (Q): CA 57.979 57.979 56.639 1.340 RESID 61 (Q): CB 25.342 25.342 25.617 -0.275 RESID 61 (Q): H 7.672 7.672 8.492 -0.820 RESID 62 (A): N 124.669 124.669 120.229 4.440 RESID 62 (A): HA 4.437 4.437 4.607 -0.170 RESID 62 (A): CA 52.064 52.064 50.929 1.135 RESID 62 (A): CB 20.822 20.822 21.419 -0.597 RESID 62 (A): H 8.728 8.728 7.592 1.136 RESID 63 (E): N 119.649 119.649 118.855 0.794 RESID 63 (E): HA 4.037 4.037 4.254 -0.217 RESID 63 (E): CA 57.332 57.332 57.462 -0.130 RESID 63 (E): CB 29.262 29.262 30.107 -0.845 RESID 63 (E): H 8.523 8.523 8.532 -0.009 RESID 64 (A): N 128.762 128.762 128.792 -0.030 RESID 64 (A): HA 4.386 4.386 4.643 -0.257 RESID 64 (A): CA 50.354 50.354 51.020 -0.666 RESID 64 (A): CB 18.335 18.335 19.854 -1.519 RESID 64 (A): H 8.581 8.581 8.472 0.109 RESID 65 (K): N 122.223 122.223 123.543 -1.320 RESID 65 (K): HA 4.081 4.081 4.399 -0.318 RESID 65 (K): CA 57.055 57.055 58.731 -1.676 RESID 65 (K): CB 32.306 32.306 33.038 -0.732 RESID 65 (K): H 8.175 8.175 8.764 -0.589 RESID 66 (C): N 117.296 117.296 119.560 -2.264 RESID 66 (C): HA 4.692 4.692 4.825 -0.133 RESID 66 (C): CA 53.727 53.727 55.317 -1.590 RESID 66 (C): H 8.790 8.790 8.215 0.575 RESID 67 (P): HA 4.397 4.397 4.533 -0.136 RESID 67 (P): CA 62.829 62.829 62.526 0.303 RESID 67 (P): CB 31.785 31.785 32.496 -0.711 RESID 68 (K): N 121.724 121.724 118.208 3.516 RESID 68 (K): HA 4.285 4.285 4.656 -0.371 RESID 68 (K): CA 54.929 54.929 55.081 -0.152 RESID 68 (K): CB 33.327 33.327 36.787 -3.460 RESID 68 (K): H 8.662 8.662 8.332 0.330 RESID 69 (L): N 125.851 125.851 123.322 2.529 RESID 69 (L): HA 4.474 4.474 5.030 -0.556 RESID 69 (L): CA 54.454 54.454 53.700 0.754 RESID 69 (L): CB 41.720 41.720 41.243 0.477 RESID 69 (L): H 8.320 8.320 8.575 -0.255 RESID 70 (L): N 128.488 128.488 124.844 3.644 RESID 70 (L): HA 4.648 4.648 4.200 0.448 RESID 70 (L): CA 53.127 53.127 54.811 -1.684 RESID 70 (L): CB 42.832 42.832 41.779 1.053 RESID 70 (L): H 8.677 8.677 7.862 0.815 RESID 71 (P): HA 4.276 4.276 4.333 -0.057 RESID 71 (P): CA 64.790 64.790 64.613 0.177 RESID 71 (P): CB 31.460 31.460 31.555 -0.095 RESID 72 (C): N 112.135 112.135 116.138 -4.003 RESID 72 (C): HA 4.274 4.274 4.583 -0.309 RESID 72 (C): CA 57.194 57.194 58.182 -0.988 RESID 72 (C): CB 31.085 31.085 25.426 5.659 RESID 72 (C): H 7.204 7.204 7.749 -0.545 RESID 73 (L): N 114.341 114.341 117.278 -2.937 RESID 73 (L): HA 3.868 3.868 3.992 -0.124 RESID 73 (L): CA 56.500 56.500 55.707 0.793 RESID 73 (L): CB 37.671 37.671 39.081 -1.410 RESID 73 (L): H 8.043 8.043 7.443 0.600 RESID 74 (H): N 120.386 120.386 117.121 3.265 RESID 74 (H): HA 4.990 4.990 4.678 0.312 RESID 74 (H): CA 58.672 58.672 54.104 4.568 RESID 74 (H): CB 31.354 31.354 31.498 -0.144 RESID 74 (H): H 7.831 7.831 7.417 0.414 RESID 75 (T): N 118.963 118.963 117.537 1.426 RESID 75 (T): HA 4.730 4.730 4.820 -0.090 RESID 75 (T): CA 62.185 62.185 62.059 0.126 RESID 75 (T): CB 69.640 69.640 69.794 -0.154 RESID 75 (T): H 8.889 8.889 8.232 0.657 RESID 76 (L): N 128.330 128.330 127.084 1.246 RESID 76 (L): HA 5.933 5.933 4.905 1.028 RESID 76 (L): CA 51.509 51.509 52.944 -1.435 RESID 76 (L): CB 46.194 46.194 46.564 -0.370 RESID 76 (L): H 8.767 8.767 8.002 0.765 RESID 77 (C): N 119.360 119.360 117.003 2.357 RESID 77 (C): HA 4.732 4.732 4.951 -0.219 RESID 77 (C): CA 56.870 56.870 56.380 0.490 RESID 77 (C): CB 31.698 31.698 29.136 2.562 RESID 77 (C): H 9.510 9.510 8.367 1.143 RESID 78 (S): N 114.841 114.841 117.721 -2.880 RESID 78 (S): HA 4.037 4.037 4.167 -0.130 RESID 78 (S): CA 61.756 61.756 61.379 0.377 RESID 78 (S): CB 62.254 62.254 63.319 -1.065 RESID 78 (S): H 8.593 8.593 8.472 0.121 RESID 79 (G): N 111.904 111.904 108.732 3.172 RESID 79 (G): CA 46.777 46.777 46.752 0.025 RESID 79 (G): H 8.391 8.391 8.528 -0.137 RESID 80 (C): N 126.807 126.807 120.110 6.697 RESID 80 (C): HA 3.954 3.954 4.233 -0.279 RESID 80 (C): CA 65.189 65.189 62.292 2.897 RESID 80 (C): CB 28.846 28.846 26.058 2.788 RESID 80 (C): H 9.039 9.039 7.539 1.500 RESID 81 (L): N 120.440 120.440 121.308 -0.868 RESID 81 (L): HA 4.132 4.132 4.036 0.096 RESID 81 (L): CA 57.443 57.443 58.090 -0.647 RESID 81 (L): CB 41.782 41.782 40.882 0.900 RESID 81 (L): H 8.109 8.109 8.162 -0.053 RESID 82 (E): N 120.149 120.149 119.177 0.972 RESID 82 (E): HA 4.037 4.037 4.124 -0.087 RESID 82 (E): CA 59.319 59.319 59.247 0.072 RESID 82 (E): CB 28.927 28.927 29.955 -1.028 RESID 82 (E): H 8.432 8.432 7.920 0.512 RESID 83 (A): N 120.334 120.334 123.349 -3.015 RESID 83 (A): HA 4.299 4.299 4.172 0.127 RESID 83 (A): CA 53.543 53.543 54.679 -1.136 RESID 83 (A): CB 18.334 18.334 18.642 -0.308 RESID 83 (A): H 7.715 7.715 8.069 -0.354 RESID 84 (S): N 112.368 112.368 114.586 -2.218 RESID 84 (S): HA 4.494 4.494 4.542 -0.048 RESID 84 (S): CA 58.210 58.210 57.877 0.333 RESID 84 (S): CB 63.837 63.837 63.665 0.172 RESID 84 (S): H 7.570 7.570 7.965 -0.395 RESID 85 (G): N 110.612 110.612 110.986 -0.374 RESID 85 (G): CA 46.841 46.841 46.158 0.683 RESID 85 (G): H 7.955 7.955 7.588 0.366 RESID 86 (M): N 113.856 113.856 112.632 1.224 RESID 86 (M): HA 3.804 3.804 3.896 -0.092 RESID 86 (M): CA 55.160 55.160 56.248 -1.087 RESID 86 (M): CB 28.494 28.494 29.272 -0.778 RESID 86 (M): H 8.489 8.489 8.134 0.355 RESID 87 (Q): N 116.394 116.394 118.572 -2.178 RESID 87 (Q): HA 4.449 4.449 4.204 0.245 RESID 87 (Q): CA 53.404 53.404 57.358 -3.954 RESID 87 (Q): CB 30.964 30.964 29.766 1.198 RESID 87 (Q): H 7.188 7.188 7.706 -0.518 RESID 88 (C): N 124.484 124.484 119.555 4.929 RESID 88 (C): HA 4.300 4.300 4.868 -0.568 RESID 88 (C): CA 57.101 57.101 56.632 0.469 RESID 88 (C): CB 31.117 31.117 26.061 5.056 RESID 88 (C): H 8.616 8.616 8.604 0.012 RESID 89 (P): HA 4.509 4.509 4.316 0.193 RESID 89 (P): CA 63.715 63.715 65.129 -1.414 RESID 89 (P): CB 31.717 31.717 31.927 -0.210 RESID 90 (I): N 123.484 123.484 116.637 6.847 RESID 90 (I): HA 3.783 3.783 3.711 0.072 RESID 90 (I): CA 62.878 62.878 60.633 2.245 RESID 90 (I): CB 37.483 37.483 35.417 2.066 RESID 90 (I): H 8.908 8.908 7.910 0.998 RESID 91 (C): N 120.890 120.890 117.990 2.900 RESID 91 (C): HA 4.517 4.517 4.205 0.312 RESID 91 (C): CA 60.891 60.891 60.596 0.295 RESID 91 (C): CB 31.244 31.244 25.698 5.546 RESID 91 (C): H 8.587 8.587 7.551 1.036 RESID 92 (Q): N 116.563 116.563 119.729 -3.166 RESID 92 (Q): HA 4.132 4.132 4.097 0.035 RESID 92 (Q): CA 56.824 56.824 57.703 -0.879 RESID 92 (Q): CB 27.216 27.216 29.136 -1.920 RESID 92 (Q): H 7.787 7.787 7.929 -0.142 RESID 93 (A): N 125.273 125.273 121.041 4.232 RESID 93 (A): HA 4.561 4.561 4.815 -0.254 RESID 93 (A): CA 50.862 50.862 49.075 1.787 RESID 93 (A): CB 18.415 18.415 19.855 -1.440 RESID 93 (A): H 8.031 8.031 7.448 0.583 RESID 94 (P): HA 4.538 4.538 4.626 -0.088 RESID 94 (P): CA 62.513 62.513 62.539 -0.026 RESID 94 (P): CB 31.684 31.684 29.662 2.022 RESID 95 (W): N 121.986 121.986 125.211 -3.225 RESID 95 (W): HA 5.042 5.042 4.618 0.424 RESID 95 (W): CA 54.005 54.005 55.118 -1.113 RESID 95 (W): CB 28.846 28.846 28.664 0.182 RESID 95 (W): H 8.012 8.012 8.428 -0.416 RESID 96 (P): HA 4.490 4.490 4.090 0.400 RESID 96 (P): CA 62.900 62.900 62.508 0.392 RESID 96 (P): CB 31.550 31.550 31.737 -0.187 RESID 97 (L): N 122.075 122.075 125.188 -3.113 RESID 97 (L): HA 4.299 4.299 3.696 0.603 RESID 97 (L): CA 55.206 55.206 54.801 0.405 RESID 97 (L): CB 42.046 42.046 42.270 -0.224 RESID 97 (L): H 8.224 8.224 7.855 0.369 RESID 98 (G): N 110.020 110.020 108.674 1.346 RESID 98 (G): CA 45.085 45.085 43.986 1.099 RESID 98 (G): H 8.444 8.444 8.598 -0.154 RESID 99 (A): N 123.511 123.511 122.527 0.984 RESID 99 (A): HA 4.299 4.299 4.057 0.242 RESID 99 (A): CA 52.249 52.249 52.454 -0.205 RESID 99 (A): CB 18.936 18.936 19.065 -0.129 RESID 99 (A): H 8.176 8.176 8.300 -0.124 RESID 100 (D): N 119.098 119.098 118.873 0.225 RESID 100 (D): HA 4.561 4.561 4.824 -0.263 RESID 100 (D): CA 53.912 53.912 53.910 0.002 RESID 100 (D): CB 40.580 40.580 41.931 -1.351 RESID 100 (D): H 8.383 8.383 8.229 0.154 RESID 101 (T): N 116.696 116.696 114.251 2.445 RESID 101 (T): HA 4.517 4.517 4.685 -0.168 RESID 101 (T): CA 59.551 59.551 58.739 0.812 RESID 101 (T): CB 69.589 69.589 70.762 -1.173 RESID 101 (T): H 8.017 8.017 7.816 0.201 RESID 102 (P): HA 4.336 4.336 4.413 -0.077 RESID 102 (P): CA 62.884 62.884 62.329 0.555 RESID 102 (P): CB 31.767 31.767 32.370 -0.603 RESID 103 (A): N 125.184 125.184 121.211 3.973 RESID 103 (A): HA 4.285 4.285 4.069 0.216 RESID 103 (A): CA 52.017 52.017 51.432 0.585 RESID 103 (A): CB 18.974 18.974 19.044 -0.070 RESID 103 (A): H 8.333 8.333 7.956 0.377 N HA C CA CB H RESID 51 (E): 1.217 -0.166 ----- -0.562 -0.597 -0.227 RESID 52 (F): -1.346 -0.147 ----- -0.101 -0.868 -0.464 RESID 53 (Q): -6.794 -0.292 ----- -0.030 0.833 -0.444 RESID 54 (F): -3.058 -0.239 ----- 0.170 -2.613 -0.074 RESID 55 (L): 3.854 -0.464 ----- 0.991 0.169 0.100 RESID 56 (R): 0.662 -0.099 ----- -0.274 -0.583 0.022 RESID 57 (C): -3.324 -0.386 ----- -1.070 3.125 -0.014 RESID 58 (Q): 0.661 -0.011 ----- 1.062 2.098 0.707 RESID 59 (Q): 6.340 0.245 ----- -0.023 0.620 1.708 RESID 60 (C): 1.934 0.089 ----- -0.063 4.338 0.884 RESID 61 (Q): 0.506 0.191 ----- 1.340 -0.275 -0.820 RESID 62 (A): 4.440 -0.170 ----- 1.135 -0.597 1.136 RESID 63 (E): 0.794 -0.217 ----- -0.130 -0.845 -0.009 RESID 64 (A): -0.030 -0.257 ----- -0.666 -1.519 0.109 RESID 65 (K): -1.320 -0.318 ----- -1.676 -0.732 -0.589 RESID 66 (C): -2.264 -0.133 ----- -1.590 ----- 0.575 RESID 67 (P): ----- -0.136 ----- 0.303 -0.711 ----- RESID 68 (K): 3.516 -0.371 ----- -0.152 -3.460 0.330 RESID 69 (L): 2.529 -0.556 ----- 0.754 0.477 -0.255 RESID 70 (L): 3.644 0.448 ----- -1.684 1.053 0.815 RESID 71 (P): ----- -0.057 ----- 0.177 -0.095 ----- RESID 72 (C): -4.003 -0.309 ----- -0.988 5.659 -0.545 RESID 73 (L): -2.937 -0.124 ----- 0.793 -1.410 0.600 RESID 74 (H): 3.265 0.312 ----- 4.568 -0.144 0.414 RESID 75 (T): 1.426 -0.090 ----- 0.126 -0.154 0.657 RESID 76 (L): 1.246 1.028 ----- -1.435 -0.370 0.765 RESID 77 (C): 2.357 -0.219 ----- 0.490 2.562 1.143 RESID 78 (S): -2.880 -0.130 ----- 0.377 -1.065 0.121 RESID 79 (G): 3.172 ----- ----- 0.025 ----- -0.137 RESID 80 (C): 6.697 -0.279 ----- 2.897 2.788 1.500 RESID 81 (L): -0.868 0.096 ----- -0.647 0.900 -0.053 RESID 82 (E): 0.972 -0.087 ----- 0.072 -1.028 0.512 RESID 83 (A): -3.015 0.127 ----- -1.136 -0.308 -0.354 RESID 84 (S): -2.218 -0.048 ----- 0.333 0.172 -0.395 RESID 85 (G): -0.374 ----- ----- 0.683 ----- 0.366 RESID 86 (M): 1.224 -0.092 ----- -1.087 -0.778 0.355 RESID 87 (Q): -2.178 0.245 ----- -3.954 1.198 -0.518 RESID 88 (C): 4.929 -0.568 ----- 0.469 5.056 0.012 RESID 89 (P): ----- 0.193 ----- -1.414 -0.210 ----- RESID 90 (I): 6.847 0.072 ----- 2.245 2.066 0.998 RESID 91 (C): 2.900 0.312 ----- 0.295 5.546 1.036 RESID 92 (Q): -3.166 0.035 ----- -0.879 -1.920 -0.142 RESID 93 (A): 4.232 -0.254 ----- 1.787 -1.440 0.583 RESID 94 (P): ----- -0.088 ----- -0.026 2.022 ----- RESID 95 (W): -3.225 0.424 ----- -1.113 0.182 -0.416 RESID 96 (P): ----- 0.400 ----- 0.392 -0.187 ----- RESID 97 (L): -3.113 0.603 ----- 0.405 -0.224 0.369 RESID 98 (G): 1.346 ----- ----- 1.099 ----- -0.154 RESID 99 (A): 0.984 0.242 ----- -0.205 -0.129 -0.124 RESID 100 (D): 0.225 -0.263 ----- 0.002 -1.351 0.154 RESID 101 (T): 2.445 -0.168 ----- 0.812 -1.173 0.201 RESID 102 (P): ----- -0.077 ----- 0.555 -0.603 ----- RESID 103 (A): 3.973 0.216 ----- 0.585 -0.070 0.377 DATA CS_STAT_INFO N RMS: 3.133 ppm Count: 48 Average Difference: -0.680 +/- 3.091 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 57 Average Difference: 0.013 +/- 0.313 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: 1.261 ppm Count: 54 Average Difference: -0.100 +/- 1.269 ppm DATA CS_STAT_INFO CB RMS: 1.954 ppm Count: 50 Average Difference: -0.274 +/- 1.955 ppm DATA CS_STAT_INFO HN RMS: 0.607 ppm Count: 48 Average Difference: -0.228 +/- 0.568 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 50 (E): N 120.583 120.583 121.302 -0.719 RESID 50 (E): HA 4.168 4.168 4.520 -0.352 RESID 50 (E): CA 56.824 56.824 56.397 0.427 RESID 50 (E): CB 29.718 29.718 30.485 -0.767 RESID 50 (E): H 8.300 8.300 8.460 -0.160 RESID 51 (E): N 121.142 121.142 122.012 -0.870 RESID 51 (E): HA 4.124 4.124 4.211 -0.087 RESID 51 (E): CA 56.362 56.362 56.291 0.071 RESID 51 (E): CB 29.727 29.727 30.192 -0.465 RESID 51 (E): H 8.140 8.140 8.476 -0.336 RESID 52 (F): N 120.500 120.500 117.309 3.191 RESID 52 (F): HA 4.515 4.515 4.812 -0.297 RESID 52 (F): CA 57.409 57.409 56.775 0.634 RESID 52 (F): CB 39.326 39.326 40.095 -0.769 RESID 52 (F): H 8.106 8.106 7.539 0.567 RESID 53 (Q): N 121.616 121.616 122.374 -0.758 RESID 53 (Q): HA 4.212 4.212 4.285 -0.073 RESID 53 (Q): CA 55.345 55.345 56.999 -1.654 RESID 53 (Q): CB 29.357 29.357 29.043 0.314 RESID 53 (Q): H 8.047 8.047 8.593 -0.546 RESID 54 (F): N 120.217 120.217 120.893 -0.676 RESID 54 (F): HA 4.648 4.648 4.883 -0.235 RESID 54 (F): CA 56.824 56.824 55.830 0.994 RESID 54 (F): CB 39.522 39.522 40.365 -0.843 RESID 54 (F): H 7.956 7.956 8.102 -0.146 RESID 55 (L): N 123.391 123.391 123.026 0.365 RESID 55 (L): HA 4.386 4.386 4.381 0.005 RESID 55 (L): CA 54.421 54.421 54.098 0.323 RESID 55 (L): CB 43.024 43.024 42.748 0.276 RESID 55 (L): H 8.567 8.567 8.762 -0.195 RESID 56 (R): N 120.442 120.442 119.192 1.250 RESID 56 (R): HA 4.569 4.569 4.550 0.019 RESID 56 (R): CA 54.553 54.553 54.703 -0.150 RESID 56 (R): CB 31.817 31.817 31.421 0.396 RESID 56 (R): H 8.101 8.101 8.125 -0.024 RESID 57 (C): N 123.891 123.891 127.464 -3.573 RESID 57 (C): HA 3.953 3.953 4.398 -0.445 RESID 57 (C): CA 59.135 59.135 59.868 -0.733 RESID 57 (C): CB 31.290 31.290 28.481 2.809 RESID 57 (C): H 8.828 8.828 8.465 0.363 RESID 58 (Q): N 128.172 128.172 126.952 1.220 RESID 58 (Q): HA 4.121 4.121 4.178 -0.057 RESID 58 (Q): CA 58.528 58.528 57.360 1.168 RESID 58 (Q): CB 29.950 29.950 28.058 1.892 RESID 58 (Q): H 9.222 9.222 8.450 0.772 RESID 59 (Q): N 121.709 121.709 115.230 6.479 RESID 59 (Q): HA 4.589 4.589 4.373 0.216 RESID 59 (Q): CA 57.609 57.609 57.507 0.102 RESID 59 (Q): CB 29.717 29.717 29.262 0.455 RESID 59 (Q): H 9.200 9.200 7.607 1.593 RESID 60 (C): N 119.482 119.482 117.342 2.140 RESID 60 (C): HA 4.794 4.794 4.754 0.040 RESID 60 (C): CA 59.458 59.458 58.874 0.584 RESID 60 (C): CB 32.179 32.179 27.756 4.423 RESID 60 (C): H 8.566 8.566 7.907 0.659 RESID 61 (Q): N 115.153 115.153 115.524 -0.371 RESID 61 (Q): HA 4.153 4.153 3.951 0.202 RESID 61 (Q): CA 57.979 57.979 56.923 1.056 RESID 61 (Q): CB 25.342 25.342 25.619 -0.277 RESID 61 (Q): H 7.672 7.672 8.211 -0.539 RESID 62 (A): N 124.669 124.669 119.121 5.548 RESID 62 (A): HA 4.437 4.437 4.662 -0.225 RESID 62 (A): CA 52.064 52.064 50.068 1.996 RESID 62 (A): CB 20.822 20.822 21.683 -0.861 RESID 62 (A): H 8.728 8.728 7.554 1.174 RESID 63 (E): N 119.649 119.649 119.743 -0.094 RESID 63 (E): HA 4.037 4.037 4.295 -0.258 RESID 63 (E): CA 57.332 57.332 57.736 -0.404 RESID 63 (E): CB 29.262 29.262 29.953 -0.691 RESID 63 (E): H 8.523 8.523 8.607 -0.085 RESID 64 (A): N 128.762 128.762 129.412 -0.650 RESID 64 (A): HA 4.386 4.386 4.580 -0.194 RESID 64 (A): CA 50.354 50.354 51.278 -0.924 RESID 64 (A): CB 18.335 18.335 19.396 -1.061 RESID 64 (A): H 8.581 8.581 8.037 0.544 RESID 65 (K): N 122.223 122.223 125.020 -2.797 RESID 65 (K): HA 4.081 4.081 4.251 -0.170 RESID 65 (K): CA 57.055 57.055 58.922 -1.867 RESID 65 (K): CB 32.306 32.306 32.872 -0.566 RESID 65 (K): H 8.175 8.175 8.540 -0.365 RESID 66 (C): N 117.296 117.296 117.756 -0.460 RESID 66 (C): HA 4.692 4.692 4.832 -0.140 RESID 66 (C): CA 53.727 53.727 56.510 -2.783 RESID 66 (C): H 8.790 8.790 8.306 0.484 RESID 67 (P): HA 4.397 4.397 4.698 -0.301 RESID 67 (P): CA 62.829 62.829 62.754 0.075 RESID 67 (P): CB 31.785 31.785 32.561 -0.776 RESID 68 (K): N 121.724 121.724 119.201 2.523 RESID 68 (K): HA 4.285 4.285 4.732 -0.447 RESID 68 (K): CA 54.929 54.929 54.195 0.734 RESID 68 (K): CB 33.327 33.327 35.739 -2.413 RESID 68 (K): H 8.662 8.662 8.253 0.409 RESID 69 (L): N 125.851 125.851 121.842 4.009 RESID 69 (L): HA 4.474 4.474 4.639 -0.165 RESID 69 (L): CA 54.454 54.454 54.159 0.295 RESID 69 (L): CB 41.720 41.720 42.578 -0.858 RESID 69 (L): H 8.320 8.320 8.453 -0.133 RESID 70 (L): N 128.488 128.488 122.485 6.003 RESID 70 (L): HA 4.648 4.648 4.805 -0.157 RESID 70 (L): CA 53.127 53.127 52.359 0.768 RESID 70 (L): CB 42.832 42.832 43.569 -0.737 RESID 70 (L): H 8.677 8.677 8.019 0.658 RESID 71 (P): HA 4.276 4.276 4.325 -0.049 RESID 71 (P): CA 64.790 64.790 64.574 0.216 RESID 71 (P): CB 31.460 31.460 31.681 -0.221 RESID 72 (C): N 112.135 112.135 116.435 -4.300 RESID 72 (C): HA 4.274 4.274 4.458 -0.184 RESID 72 (C): CA 57.194 57.194 59.506 -2.312 RESID 72 (C): CB 31.085 31.085 28.788 2.297 RESID 72 (C): H 7.204 7.204 8.267 -1.063 RESID 73 (L): N 114.341 114.341 113.673 0.668 RESID 73 (L): HA 3.868 3.868 4.417 -0.549 RESID 73 (L): CA 56.500 56.500 55.119 1.381 RESID 73 (L): CB 37.671 37.671 40.963 -3.292 RESID 73 (L): H 8.043 8.043 7.419 0.624 RESID 74 (H): N 120.386 120.386 118.425 1.961 RESID 74 (H): HA 4.990 4.990 5.128 -0.139 RESID 74 (H): CA 58.672 58.672 54.351 4.321 RESID 74 (H): CB 31.354 31.354 33.301 -1.947 RESID 74 (H): H 7.831 7.831 7.597 0.234 RESID 75 (T): N 118.963 118.963 117.203 1.760 RESID 75 (T): HA 4.730 4.730 4.914 -0.184 RESID 75 (T): CA 62.185 62.185 62.107 0.078 RESID 75 (T): CB 69.640 69.640 69.671 -0.031 RESID 75 (T): H 8.889 8.889 8.634 0.255 RESID 76 (L): N 128.330 128.330 127.028 1.302 RESID 76 (L): HA 5.933 5.933 4.987 0.946 RESID 76 (L): CA 51.509 51.509 53.010 -1.501 RESID 76 (L): CB 46.194 46.194 46.448 -0.254 RESID 76 (L): H 8.767 8.767 8.083 0.684 RESID 77 (C): N 119.360 119.360 116.828 2.532 RESID 77 (C): HA 4.732 4.732 4.931 -0.199 RESID 77 (C): CA 56.870 56.870 56.465 0.405 RESID 77 (C): CB 31.698 31.698 29.197 2.501 RESID 77 (C): H 9.510 9.510 8.327 1.183 RESID 78 (S): N 114.841 114.841 117.437 -2.596 RESID 78 (S): HA 4.037 4.037 4.156 -0.119 RESID 78 (S): CA 61.756 61.756 62.339 -0.583 RESID 78 (S): CB 62.254 62.254 62.961 -0.707 RESID 78 (S): H 8.593 8.593 8.648 -0.055 RESID 79 (G): N 111.904 111.904 108.287 3.617 RESID 79 (G): CA 46.777 46.777 47.040 -0.263 RESID 79 (G): H 8.391 8.391 8.787 -0.396 RESID 80 (C): N 126.807 126.807 120.935 5.872 RESID 80 (C): HA 3.954 3.954 4.523 -0.569 RESID 80 (C): CA 65.189 65.189 61.370 3.819 RESID 80 (C): CB 28.846 28.846 25.986 2.860 RESID 80 (C): H 9.039 9.039 7.627 1.412 RESID 81 (L): N 120.440 120.440 121.281 -0.841 RESID 81 (L): HA 4.132 4.132 4.096 0.036 RESID 81 (L): CA 57.443 57.443 57.968 -0.525 RESID 81 (L): CB 41.782 41.782 40.701 1.081 RESID 81 (L): H 8.109 8.109 8.214 -0.105 RESID 82 (E): N 120.149 120.149 119.732 0.417 RESID 82 (E): HA 4.037 4.037 4.157 -0.120 RESID 82 (E): CA 59.319 59.319 59.224 0.095 RESID 82 (E): CB 28.927 28.927 29.924 -0.997 RESID 82 (E): H 8.432 8.432 8.059 0.373 RESID 83 (A): N 120.334 120.334 123.524 -3.190 RESID 83 (A): HA 4.299 4.299 4.218 0.081 RESID 83 (A): CA 53.543 53.543 54.746 -1.203 RESID 83 (A): CB 18.334 18.334 18.717 -0.383 RESID 83 (A): H 7.715 7.715 8.226 -0.511 RESID 84 (S): N 112.368 112.368 113.415 -1.047 RESID 84 (S): HA 4.494 4.494 4.543 -0.049 RESID 84 (S): CA 58.210 58.210 57.887 0.323 RESID 84 (S): CB 63.837 63.837 63.468 0.369 RESID 84 (S): H 7.570 7.570 7.812 -0.242 RESID 85 (G): N 110.612 110.612 110.407 0.205 RESID 85 (G): CA 46.841 46.841 45.845 0.996 RESID 85 (G): H 7.955 7.955 7.517 0.438 RESID 86 (M): N 113.856 113.856 111.353 2.503 RESID 86 (M): HA 3.804 3.804 3.907 -0.103 RESID 86 (M): CA 55.160 55.160 56.628 -1.468 RESID 86 (M): CB 28.494 28.494 30.412 -1.918 RESID 86 (M): H 8.489 8.489 8.277 0.212 RESID 87 (Q): N 116.394 116.394 117.979 -1.585 RESID 87 (Q): HA 4.449 4.449 4.175 0.274 RESID 87 (Q): CA 53.404 53.404 57.210 -3.806 RESID 87 (Q): CB 30.964 30.964 29.673 1.291 RESID 87 (Q): H 7.188 7.188 7.836 -0.648 RESID 88 (C): N 124.484 124.484 119.464 5.020 RESID 88 (C): HA 4.300 4.300 4.821 -0.521 RESID 88 (C): CA 57.101 57.101 56.040 1.061 RESID 88 (C): CB 31.117 31.117 26.365 4.752 RESID 88 (C): H 8.616 8.616 8.525 0.091 RESID 89 (P): HA 4.509 4.509 4.309 0.200 RESID 89 (P): CA 63.715 63.715 64.785 -1.070 RESID 89 (P): CB 31.717 31.717 31.962 -0.245 RESID 90 (I): N 123.484 123.484 117.624 5.860 RESID 90 (I): HA 3.783 3.783 3.830 -0.047 RESID 90 (I): CA 62.878 62.878 60.778 2.100 RESID 90 (I): CB 37.483 37.483 35.871 1.612 RESID 90 (I): H 8.908 8.908 7.772 1.136 RESID 91 (C): N 120.890 120.890 118.421 2.469 RESID 91 (C): HA 4.517 4.517 4.025 0.492 RESID 91 (C): CA 60.891 60.891 60.719 0.172 RESID 91 (C): CB 31.244 31.244 25.838 5.406 RESID 91 (C): H 8.587 8.587 7.921 0.666 RESID 92 (Q): N 116.563 116.563 117.001 -0.438 RESID 92 (Q): HA 4.132 4.132 4.164 -0.032 RESID 92 (Q): CA 56.824 56.824 56.999 -0.175 RESID 92 (Q): CB 27.216 27.216 28.813 -1.597 RESID 92 (Q): H 7.787 7.787 7.446 0.341 RESID 93 (A): N 125.273 125.273 123.475 1.798 RESID 93 (A): HA 4.561 4.561 4.714 -0.153 RESID 93 (A): CA 50.862 50.862 49.199 1.663 RESID 93 (A): CB 18.415 18.415 19.249 -0.834 RESID 93 (A): H 8.031 8.031 7.796 0.235 RESID 94 (P): HA 4.538 4.538 4.644 -0.106 RESID 94 (P): CA 62.513 62.513 63.071 -0.558 RESID 94 (P): CB 31.684 31.684 30.729 0.955 RESID 95 (W): N 121.986 121.986 126.537 -4.551 RESID 95 (W): HA 5.042 5.042 5.021 0.021 RESID 95 (W): CA 54.005 54.005 54.138 -0.133 RESID 95 (W): CB 28.846 28.846 29.056 -0.210 RESID 95 (W): H 8.012 8.012 8.280 -0.268 RESID 96 (P): HA 4.490 4.490 4.443 0.047 RESID 96 (P): CA 62.900 62.900 62.347 0.553 RESID 96 (P): CB 31.550 31.550 33.586 -2.036 RESID 97 (L): N 122.075 122.075 115.808 6.267 RESID 97 (L): HA 4.299 4.299 4.136 0.163 RESID 97 (L): CA 55.206 55.206 53.407 1.799 RESID 97 (L): CB 42.046 42.046 43.807 -1.762 RESID 97 (L): H 8.224 8.224 7.599 0.625 RESID 98 (G): N 110.020 110.020 107.679 2.341 RESID 98 (G): CA 45.085 45.085 46.047 -0.962 RESID 98 (G): H 8.444 8.444 8.519 -0.075 RESID 99 (A): N 123.511 123.511 125.859 -2.348 RESID 99 (A): HA 4.299 4.299 4.644 -0.345 RESID 99 (A): CA 52.249 52.249 51.767 0.482 RESID 99 (A): CB 18.936 18.936 19.163 -0.227 RESID 99 (A): H 8.176 8.176 8.019 0.157 RESID 100 (D): N 119.098 119.098 125.229 -6.131 RESID 100 (D): HA 4.561 4.561 4.924 -0.363 RESID 100 (D): CA 53.912 53.912 53.769 0.143 RESID 100 (D): CB 40.580 40.580 42.100 -1.520 RESID 100 (D): H 8.383 8.383 8.477 -0.094 RESID 101 (T): N 116.696 116.696 116.560 0.136 RESID 101 (T): HA 4.517 4.517 4.652 -0.135 RESID 101 (T): CA 59.551 59.551 58.810 0.741 RESID 101 (T): CB 69.589 69.589 70.426 -0.837 RESID 101 (T): H 8.017 8.017 8.118 -0.101 RESID 102 (P): HA 4.336 4.336 4.493 -0.157 RESID 102 (P): CA 62.884 62.884 62.515 0.369 RESID 102 (P): CB 31.767 31.767 32.442 -0.675 RESID 103 (A): N 125.184 125.184 122.433 2.751 RESID 103 (A): HA 4.285 4.285 4.561 -0.276 RESID 103 (A): CA 52.017 52.017 51.081 0.936 RESID 103 (A): CB 18.974 18.974 18.937 0.037 RESID 103 (A): H 8.333 8.333 8.290 0.043 N HA C CA CB H RESID 51 (E): -0.870 -0.087 ----- 0.071 -0.465 -0.336 RESID 52 (F): 3.191 -0.297 ----- 0.634 -0.769 0.567 RESID 53 (Q): -0.758 -0.073 ----- -1.654 0.314 -0.546 RESID 54 (F): -0.676 -0.235 ----- 0.994 -0.843 -0.146 RESID 55 (L): 0.365 0.005 ----- 0.323 0.276 -0.195 RESID 56 (R): 1.250 0.019 ----- -0.150 0.396 -0.024 RESID 57 (C): -3.573 -0.445 ----- -0.733 2.809 0.363 RESID 58 (Q): 1.220 -0.057 ----- 1.168 1.892 0.772 RESID 59 (Q): 6.479 0.216 ----- 0.102 0.455 1.593 RESID 60 (C): 2.140 0.040 ----- 0.584 4.423 0.659 RESID 61 (Q): -0.371 0.202 ----- 1.056 -0.277 -0.539 RESID 62 (A): 5.548 -0.225 ----- 1.996 -0.861 1.174 RESID 63 (E): -0.094 -0.258 ----- -0.404 -0.691 -0.085 RESID 64 (A): -0.650 -0.194 ----- -0.924 -1.061 0.544 RESID 65 (K): -2.797 -0.170 ----- -1.867 -0.566 -0.365 RESID 66 (C): -0.460 -0.140 ----- -2.783 ----- 0.484 RESID 67 (P): ----- -0.301 ----- 0.075 -0.776 ----- RESID 68 (K): 2.523 -0.447 ----- 0.734 -2.413 0.409 RESID 69 (L): 4.009 -0.165 ----- 0.295 -0.858 -0.133 RESID 70 (L): 6.003 -0.157 ----- 0.768 -0.737 0.658 RESID 71 (P): ----- -0.049 ----- 0.216 -0.221 ----- RESID 72 (C): -4.300 -0.184 ----- -2.312 2.297 -1.063 RESID 73 (L): 0.668 -0.549 ----- 1.381 -3.292 0.624 RESID 74 (H): 1.961 -0.139 ----- 4.321 -1.947 0.234 RESID 75 (T): 1.760 -0.184 ----- 0.078 -0.031 0.255 RESID 76 (L): 1.302 0.946 ----- -1.501 -0.254 0.684 RESID 77 (C): 2.532 -0.199 ----- 0.405 2.501 1.183 RESID 78 (S): -2.596 -0.119 ----- -0.583 -0.707 -0.055 RESID 79 (G): 3.617 ----- ----- -0.263 ----- -0.396 RESID 80 (C): 5.872 -0.569 ----- 3.819 2.860 1.412 RESID 81 (L): -0.841 0.036 ----- -0.525 1.081 -0.105 RESID 82 (E): 0.417 -0.120 ----- 0.095 -0.997 0.373 RESID 83 (A): -3.190 0.081 ----- -1.203 -0.383 -0.511 RESID 84 (S): -1.047 -0.049 ----- 0.323 0.369 -0.242 RESID 85 (G): 0.205 ----- ----- 0.996 ----- 0.438 RESID 86 (M): 2.503 -0.103 ----- -1.468 -1.918 0.212 RESID 87 (Q): -1.585 0.274 ----- -3.806 1.291 -0.648 RESID 88 (C): 5.020 -0.521 ----- 1.061 4.752 0.091 RESID 89 (P): ----- 0.200 ----- -1.070 -0.245 ----- RESID 90 (I): 5.860 -0.047 ----- 2.100 1.612 1.136 RESID 91 (C): 2.469 0.492 ----- 0.172 5.406 0.666 RESID 92 (Q): -0.438 -0.032 ----- -0.175 -1.597 0.341 RESID 93 (A): 1.798 -0.153 ----- 1.663 -0.834 0.235 RESID 94 (P): ----- -0.106 ----- -0.558 0.955 ----- RESID 95 (W): -4.551 0.021 ----- -0.133 -0.210 -0.268 RESID 96 (P): ----- 0.047 ----- 0.553 -2.036 ----- RESID 97 (L): 6.267 0.163 ----- 1.799 -1.762 0.625 RESID 98 (G): 2.341 ----- ----- -0.962 ----- -0.075 RESID 99 (A): -2.348 -0.345 ----- 0.482 -0.227 0.157 RESID 100 (D): -6.131 -0.363 ----- 0.143 -1.520 -0.094 RESID 101 (T): 0.136 -0.135 ----- 0.741 -0.837 -0.101 RESID 102 (P): ----- -0.157 ----- 0.369 -0.675 ----- RESID 103 (A): 2.751 -0.276 ----- 0.936 0.037 0.043 DATA CS_STAT_INFO N RMS: 3.120 ppm Count: 48 Average Difference: -0.879 +/- 3.025 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 57 Average Difference: 0.077 +/- 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: 1.389 ppm Count: 54 Average Difference: -0.145 +/- 1.395 ppm DATA CS_STAT_INFO CB RMS: 1.768 ppm Count: 50 Average Difference: -0.059 +/- 1.785 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 48 Average Difference: -0.205 +/- 0.559 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 50 (E): N 120.583 120.583 122.813 -2.230 RESID 50 (E): HA 4.168 4.168 4.572 -0.404 RESID 50 (E): CA 56.824 56.824 55.587 1.237 RESID 50 (E): CB 29.718 29.718 30.978 -1.260 RESID 50 (E): H 8.300 8.300 8.489 -0.189 RESID 51 (E): N 121.142 121.142 120.571 0.571 RESID 51 (E): HA 4.124 4.124 4.259 -0.135 RESID 51 (E): CA 56.362 56.362 57.819 -1.457 RESID 51 (E): CB 29.727 29.727 30.212 -0.485 RESID 51 (E): H 8.140 8.140 8.410 -0.270 RESID 52 (F): N 120.500 120.500 117.541 2.959 RESID 52 (F): HA 4.515 4.515 4.565 -0.050 RESID 52 (F): CA 57.409 57.409 57.653 -0.244 RESID 52 (F): CB 39.326 39.326 40.747 -1.421 RESID 52 (F): H 8.106 8.106 7.611 0.495 RESID 53 (Q): N 121.616 121.616 127.428 -5.812 RESID 53 (Q): HA 4.212 4.212 4.407 -0.195 RESID 53 (Q): CA 55.345 55.345 56.504 -1.159 RESID 53 (Q): CB 29.357 29.357 28.641 0.716 RESID 53 (Q): H 8.047 8.047 8.181 -0.134 RESID 54 (F): N 120.217 120.217 122.455 -2.238 RESID 54 (F): HA 4.648 4.648 4.957 -0.309 RESID 54 (F): CA 56.824 56.824 55.910 0.914 RESID 54 (F): CB 39.522 39.522 40.089 -0.567 RESID 54 (F): H 7.956 7.956 8.206 -0.250 RESID 55 (L): N 123.391 123.391 121.414 1.977 RESID 55 (L): HA 4.386 4.386 4.487 -0.101 RESID 55 (L): CA 54.421 54.421 53.564 0.857 RESID 55 (L): CB 43.024 43.024 42.961 0.063 RESID 55 (L): H 8.567 8.567 8.819 -0.252 RESID 56 (R): N 120.442 120.442 119.226 1.216 RESID 56 (R): HA 4.569 4.569 4.566 0.003 RESID 56 (R): CA 54.553 54.553 54.856 -0.303 RESID 56 (R): CB 31.817 31.817 31.244 0.573 RESID 56 (R): H 8.101 8.101 8.122 -0.021 RESID 57 (C): N 123.891 123.891 127.561 -3.670 RESID 57 (C): HA 3.953 3.953 4.326 -0.373 RESID 57 (C): CA 59.135 59.135 59.895 -0.760 RESID 57 (C): CB 31.290 31.290 28.194 3.096 RESID 57 (C): H 8.828 8.828 8.478 0.350 RESID 58 (Q): N 128.172 128.172 127.315 0.857 RESID 58 (Q): HA 4.121 4.121 4.139 -0.018 RESID 58 (Q): CA 58.528 58.528 57.812 0.716 RESID 58 (Q): CB 29.950 29.950 28.380 1.571 RESID 58 (Q): H 9.222 9.222 8.416 0.806 RESID 59 (Q): N 121.709 121.709 115.126 6.583 RESID 59 (Q): HA 4.589 4.589 4.355 0.234 RESID 59 (Q): CA 57.609 57.609 57.606 0.003 RESID 59 (Q): CB 29.717 29.717 29.154 0.563 RESID 59 (Q): H 9.200 9.200 7.578 1.622 RESID 60 (C): N 119.482 119.482 117.582 1.900 RESID 60 (C): HA 4.794 4.794 4.740 0.054 RESID 60 (C): CA 59.458 59.458 59.004 0.454 RESID 60 (C): CB 32.179 32.179 27.982 4.197 RESID 60 (C): H 8.566 8.566 7.917 0.649 RESID 61 (Q): N 115.153 115.153 116.016 -0.863 RESID 61 (Q): HA 4.153 4.153 3.966 0.187 RESID 61 (Q): CA 57.979 57.979 56.810 1.169 RESID 61 (Q): CB 25.342 25.342 25.510 -0.168 RESID 61 (Q): H 7.672 7.672 8.326 -0.654 RESID 62 (A): N 124.669 124.669 118.832 5.837 RESID 62 (A): HA 4.437 4.437 4.678 -0.241 RESID 62 (A): CA 52.064 52.064 50.395 1.669 RESID 62 (A): CB 20.822 20.822 21.837 -1.015 RESID 62 (A): H 8.728 8.728 7.520 1.208 RESID 63 (E): N 119.649 119.649 119.650 -0.001 RESID 63 (E): HA 4.037 4.037 4.402 -0.365 RESID 63 (E): CA 57.332 57.332 57.313 0.019 RESID 63 (E): CB 29.262 29.262 30.349 -1.087 RESID 63 (E): H 8.523 8.523 8.584 -0.061 RESID 64 (A): N 128.762 128.762 129.208 -0.446 RESID 64 (A): HA 4.386 4.386 4.667 -0.281 RESID 64 (A): CA 50.354 50.354 50.984 -0.630 RESID 64 (A): CB 18.335 18.335 19.738 -1.403 RESID 64 (A): H 8.581 8.581 8.407 0.174 RESID 65 (K): N 122.223 122.223 124.710 -2.487 RESID 65 (K): HA 4.081 4.081 4.221 -0.140 RESID 65 (K): CA 57.055 57.055 58.925 -1.870 RESID 65 (K): CB 32.306 32.306 32.847 -0.541 RESID 65 (K): H 8.175 8.175 8.773 -0.598 RESID 66 (C): N 117.296 117.296 118.490 -1.194 RESID 66 (C): HA 4.692 4.692 4.858 -0.166 RESID 66 (C): CA 53.727 53.727 55.995 -2.268 RESID 66 (C): H 8.790 8.790 8.206 0.584 RESID 67 (P): HA 4.397 4.397 4.691 -0.294 RESID 67 (P): CA 62.829 62.829 62.630 0.199 RESID 67 (P): CB 31.785 31.785 32.354 -0.569 RESID 68 (K): N 121.724 121.724 120.216 1.508 RESID 68 (K): HA 4.285 4.285 4.757 -0.472 RESID 68 (K): CA 54.929 54.929 53.667 1.262 RESID 68 (K): CB 33.327 33.327 35.740 -2.413 RESID 68 (K): H 8.662 8.662 8.139 0.523 RESID 69 (L): N 125.851 125.851 124.412 1.439 RESID 69 (L): HA 4.474 4.474 4.991 -0.517 RESID 69 (L): CA 54.454 54.454 53.477 0.977 RESID 69 (L): CB 41.720 41.720 42.142 -0.422 RESID 69 (L): H 8.320 8.320 8.573 -0.253 RESID 70 (L): N 128.488 128.488 125.568 2.920 RESID 70 (L): HA 4.648 4.648 4.173 0.475 RESID 70 (L): CA 53.127 53.127 54.829 -1.702 RESID 70 (L): CB 42.832 42.832 41.466 1.366 RESID 70 (L): H 8.677 8.677 7.816 0.861 RESID 71 (P): HA 4.276 4.276 4.356 -0.080 RESID 71 (P): CA 64.790 64.790 64.511 0.279 RESID 71 (P): CB 31.460 31.460 31.506 -0.046 RESID 72 (C): N 112.135 112.135 115.465 -3.330 RESID 72 (C): HA 4.274 4.274 4.578 -0.304 RESID 72 (C): CA 57.194 57.194 58.049 -0.855 RESID 72 (C): CB 31.085 31.085 25.839 5.246 RESID 72 (C): H 7.204 7.204 7.733 -0.529 RESID 73 (L): N 114.341 114.341 116.767 -2.426 RESID 73 (L): HA 3.868 3.868 3.933 -0.065 RESID 73 (L): CA 56.500 56.500 55.356 1.144 RESID 73 (L): CB 37.671 37.671 39.044 -1.373 RESID 73 (L): H 8.043 8.043 7.435 0.608 RESID 74 (H): N 120.386 120.386 116.839 3.547 RESID 74 (H): HA 4.990 4.990 4.600 0.390 RESID 74 (H): CA 58.672 58.672 54.096 4.576 RESID 74 (H): CB 31.354 31.354 31.388 -0.034 RESID 74 (H): H 7.831 7.831 7.299 0.532 RESID 75 (T): N 118.963 118.963 117.122 1.841 RESID 75 (T): HA 4.730 4.730 4.656 0.074 RESID 75 (T): CA 62.185 62.185 62.158 0.027 RESID 75 (T): CB 69.640 69.640 69.161 0.479 RESID 75 (T): H 8.889 8.889 8.386 0.503 RESID 76 (L): N 128.330 128.330 127.166 1.164 RESID 76 (L): HA 5.933 5.933 4.952 0.981 RESID 76 (L): CA 51.509 51.509 53.048 -1.539 RESID 76 (L): CB 46.194 46.194 46.848 -0.654 RESID 76 (L): H 8.767 8.767 8.070 0.697 RESID 77 (C): N 119.360 119.360 117.008 2.352 RESID 77 (C): HA 4.732 4.732 4.970 -0.238 RESID 77 (C): CA 56.870 56.870 56.337 0.532 RESID 77 (C): CB 31.698 31.698 29.390 2.308 RESID 77 (C): H 9.510 9.510 8.362 1.148 RESID 78 (S): N 114.841 114.841 117.746 -2.905 RESID 78 (S): HA 4.037 4.037 4.134 -0.097 RESID 78 (S): CA 61.756 61.756 61.811 -0.055 RESID 78 (S): CB 62.254 62.254 62.627 -0.372 RESID 78 (S): H 8.593 8.593 8.714 -0.121 RESID 79 (G): N 111.904 111.904 109.660 2.244 RESID 79 (G): CA 46.777 46.777 47.011 -0.234 RESID 79 (G): H 8.391 8.391 8.825 -0.434 RESID 80 (C): N 126.807 126.807 120.107 6.700 RESID 80 (C): HA 3.954 3.954 4.484 -0.530 RESID 80 (C): CA 65.189 65.189 61.461 3.728 RESID 80 (C): CB 28.846 28.846 25.976 2.870 RESID 80 (C): H 9.039 9.039 7.713 1.326 RESID 81 (L): N 120.440 120.440 121.306 -0.866 RESID 81 (L): HA 4.132 4.132 4.044 0.088 RESID 81 (L): CA 57.443 57.443 57.797 -0.353 RESID 81 (L): CB 41.782 41.782 40.761 1.021 RESID 81 (L): H 8.109 8.109 8.071 0.038 RESID 82 (E): N 120.149 120.149 119.555 0.594 RESID 82 (E): HA 4.037 4.037 4.127 -0.090 RESID 82 (E): CA 59.319 59.319 59.303 0.016 RESID 82 (E): CB 28.927 28.927 29.887 -0.960 RESID 82 (E): H 8.432 8.432 7.984 0.448 RESID 83 (A): N 120.334 120.334 123.544 -3.210 RESID 83 (A): HA 4.299 4.299 4.212 0.087 RESID 83 (A): CA 53.543 53.543 54.804 -1.262 RESID 83 (A): CB 18.334 18.334 18.682 -0.348 RESID 83 (A): H 7.715 7.715 8.265 -0.550 RESID 84 (S): N 112.368 112.368 113.729 -1.361 RESID 84 (S): HA 4.494 4.494 4.456 0.038 RESID 84 (S): CA 58.210 58.210 58.241 -0.031 RESID 84 (S): CB 63.837 63.837 63.517 0.320 RESID 84 (S): H 7.570 7.570 7.827 -0.257 RESID 85 (G): N 110.612 110.612 110.077 0.535 RESID 85 (G): CA 46.841 46.841 46.145 0.695 RESID 85 (G): H 7.955 7.955 7.529 0.426 RESID 86 (M): N 113.856 113.856 113.111 0.745 RESID 86 (M): HA 3.804 3.804 3.941 -0.137 RESID 86 (M): CA 55.160 55.160 56.161 -1.001 RESID 86 (M): CB 28.494 28.494 29.881 -1.387 RESID 86 (M): H 8.489 8.489 8.159 0.330 RESID 87 (Q): N 116.394 116.394 118.425 -2.031 RESID 87 (Q): HA 4.449 4.449 4.189 0.260 RESID 87 (Q): CA 53.404 53.404 57.373 -3.969 RESID 87 (Q): CB 30.964 30.964 29.915 1.049 RESID 87 (Q): H 7.188 7.188 7.826 -0.638 RESID 88 (C): N 124.484 124.484 118.865 5.619 RESID 88 (C): HA 4.300 4.300 4.744 -0.444 RESID 88 (C): CA 57.101 57.101 57.130 -0.029 RESID 88 (C): CB 31.117 31.117 26.438 4.679 RESID 88 (C): H 8.616 8.616 8.547 0.069 RESID 89 (P): HA 4.509 4.509 4.306 0.203 RESID 89 (P): CA 63.715 63.715 65.085 -1.370 RESID 89 (P): CB 31.717 31.717 31.959 -0.242 RESID 90 (I): N 123.484 123.484 116.790 6.694 RESID 90 (I): HA 3.783 3.783 3.714 0.069 RESID 90 (I): CA 62.878 62.878 60.749 2.129 RESID 90 (I): CB 37.483 37.483 35.506 1.977 RESID 90 (I): H 8.908 8.908 7.896 1.012 RESID 91 (C): N 120.890 120.890 117.945 2.945 RESID 91 (C): HA 4.517 4.517 4.163 0.354 RESID 91 (C): CA 60.891 60.891 60.545 0.346 RESID 91 (C): CB 31.244 31.244 25.770 5.474 RESID 91 (C): H 8.587 8.587 7.507 1.080 RESID 92 (Q): N 116.563 116.563 119.546 -2.983 RESID 92 (Q): HA 4.132 4.132 4.244 -0.112 RESID 92 (Q): CA 56.824 56.824 56.972 -0.148 RESID 92 (Q): CB 27.216 27.216 29.003 -1.786 RESID 92 (Q): H 7.787 7.787 7.871 -0.084 RESID 93 (A): N 125.273 125.273 122.081 3.192 RESID 93 (A): HA 4.561 4.561 4.804 -0.243 RESID 93 (A): CA 50.862 50.862 49.261 1.601 RESID 93 (A): CB 18.415 18.415 19.816 -1.401 RESID 93 (A): H 8.031 8.031 7.426 0.605 RESID 94 (P): HA 4.538 4.538 4.630 -0.092 RESID 94 (P): CA 62.513 62.513 62.475 0.038 RESID 94 (P): CB 31.684 31.684 29.586 2.098 RESID 95 (W): N 121.986 121.986 124.584 -2.598 RESID 95 (W): HA 5.042 5.042 4.534 0.508 RESID 95 (W): CA 54.005 54.005 55.375 -1.370 RESID 95 (W): CB 28.846 28.846 28.648 0.198 RESID 95 (W): H 8.012 8.012 8.415 -0.403 RESID 96 (P): HA 4.490 4.490 4.013 0.477 RESID 96 (P): CA 62.900 62.900 62.431 0.469 RESID 96 (P): CB 31.550 31.550 31.670 -0.120 RESID 97 (L): N 122.075 122.075 123.630 -1.555 RESID 97 (L): HA 4.299 4.299 3.539 0.760 RESID 97 (L): CA 55.206 55.206 55.286 -0.080 RESID 97 (L): CB 42.046 42.046 42.110 -0.064 RESID 97 (L): H 8.224 8.224 7.952 0.272 RESID 98 (G): N 110.020 110.020 110.938 -0.918 RESID 98 (G): CA 45.085 45.085 45.213 -0.128 RESID 98 (G): H 8.444 8.444 8.094 0.350 RESID 99 (A): N 123.511 123.511 122.036 1.475 RESID 99 (A): HA 4.299 4.299 4.554 -0.255 RESID 99 (A): CA 52.249 52.249 51.867 0.382 RESID 99 (A): CB 18.936 18.936 19.460 -0.524 RESID 99 (A): H 8.176 8.176 8.121 0.055 RESID 100 (D): N 119.098 119.098 120.824 -1.726 RESID 100 (D): HA 4.561 4.561 4.454 0.107 RESID 100 (D): CA 53.912 53.912 54.245 -0.333 RESID 100 (D): CB 40.580 40.580 40.751 -0.171 RESID 100 (D): H 8.383 8.383 7.953 0.430 RESID 101 (T): N 116.696 116.696 118.393 -1.697 RESID 101 (T): HA 4.517 4.517 4.450 0.067 RESID 101 (T): CA 59.551 59.551 60.282 -0.731 RESID 101 (T): CB 69.589 69.589 68.187 1.402 RESID 101 (T): H 8.017 8.017 7.752 0.265 RESID 102 (P): HA 4.336 4.336 4.365 -0.029 RESID 102 (P): CA 62.884 62.884 62.539 0.345 RESID 102 (P): CB 31.767 31.767 32.459 -0.692 RESID 103 (A): N 125.184 125.184 122.097 3.087 RESID 103 (A): HA 4.285 4.285 4.473 -0.188 RESID 103 (A): CA 52.017 52.017 51.259 0.758 RESID 103 (A): CB 18.974 18.974 20.187 -1.213 RESID 103 (A): H 8.333 8.333 8.159 0.174 N HA C CA CB H RESID 51 (E): 0.571 -0.135 ----- -1.457 -0.485 -0.270 RESID 52 (F): 2.959 -0.050 ----- -0.244 -1.421 0.495 RESID 53 (Q): -5.812 -0.195 ----- -1.159 0.716 -0.134 RESID 54 (F): -2.238 -0.309 ----- 0.914 -0.567 -0.250 RESID 55 (L): 1.977 -0.101 ----- 0.857 0.063 -0.252 RESID 56 (R): 1.216 0.003 ----- -0.303 0.573 -0.021 RESID 57 (C): -3.670 -0.373 ----- -0.760 3.096 0.350 RESID 58 (Q): 0.857 -0.018 ----- 0.716 1.571 0.806 RESID 59 (Q): 6.583 0.234 ----- 0.003 0.563 1.622 RESID 60 (C): 1.900 0.054 ----- 0.454 4.197 0.649 RESID 61 (Q): -0.863 0.187 ----- 1.169 -0.168 -0.654 RESID 62 (A): 5.837 -0.241 ----- 1.669 -1.015 1.208 RESID 63 (E): -0.001 -0.365 ----- 0.019 -1.087 -0.061 RESID 64 (A): -0.446 -0.281 ----- -0.630 -1.403 0.174 RESID 65 (K): -2.487 -0.140 ----- -1.870 -0.541 -0.598 RESID 66 (C): -1.194 -0.166 ----- -2.268 ----- 0.584 RESID 67 (P): ----- -0.294 ----- 0.199 -0.569 ----- RESID 68 (K): 1.508 -0.472 ----- 1.262 -2.413 0.523 RESID 69 (L): 1.439 -0.517 ----- 0.977 -0.422 -0.253 RESID 70 (L): 2.920 0.475 ----- -1.702 1.366 0.861 RESID 71 (P): ----- -0.080 ----- 0.279 -0.046 ----- RESID 72 (C): -3.330 -0.304 ----- -0.855 5.246 -0.529 RESID 73 (L): -2.426 -0.065 ----- 1.144 -1.373 0.608 RESID 74 (H): 3.547 0.390 ----- 4.576 -0.034 0.532 RESID 75 (T): 1.841 0.074 ----- 0.027 0.479 0.503 RESID 76 (L): 1.164 0.981 ----- -1.539 -0.654 0.697 RESID 77 (C): 2.352 -0.238 ----- 0.532 2.308 1.148 RESID 78 (S): -2.905 -0.097 ----- -0.055 -0.372 -0.121 RESID 79 (G): 2.244 ----- ----- -0.234 ----- -0.434 RESID 80 (C): 6.700 -0.530 ----- 3.728 2.870 1.326 RESID 81 (L): -0.866 0.088 ----- -0.353 1.021 0.038 RESID 82 (E): 0.594 -0.090 ----- 0.016 -0.960 0.448 RESID 83 (A): -3.210 0.087 ----- -1.262 -0.348 -0.550 RESID 84 (S): -1.361 0.038 ----- -0.031 0.320 -0.257 RESID 85 (G): 0.535 ----- ----- 0.695 ----- 0.426 RESID 86 (M): 0.745 -0.137 ----- -1.001 -1.387 0.330 RESID 87 (Q): -2.031 0.260 ----- -3.969 1.049 -0.638 RESID 88 (C): 5.619 -0.444 ----- -0.029 4.679 0.069 RESID 89 (P): ----- 0.203 ----- -1.370 -0.242 ----- RESID 90 (I): 6.694 0.069 ----- 2.129 1.977 1.012 RESID 91 (C): 2.945 0.354 ----- 0.346 5.474 1.080 RESID 92 (Q): -2.983 -0.112 ----- -0.148 -1.786 -0.084 RESID 93 (A): 3.192 -0.243 ----- 1.601 -1.401 0.605 RESID 94 (P): ----- -0.092 ----- 0.038 2.098 ----- RESID 95 (W): -2.598 0.508 ----- -1.370 0.198 -0.403 RESID 96 (P): ----- 0.477 ----- 0.469 -0.120 ----- RESID 97 (L): -1.555 0.760 ----- -0.080 -0.064 0.272 RESID 98 (G): -0.918 ----- ----- -0.128 ----- 0.350 RESID 99 (A): 1.475 -0.255 ----- 0.382 -0.524 0.055 RESID 100 (D): -1.726 0.107 ----- -0.333 -0.171 0.430 RESID 101 (T): -1.697 0.067 ----- -0.731 1.402 0.265 RESID 102 (P): ----- -0.029 ----- 0.345 -0.692 ----- RESID 103 (A): 3.087 -0.188 ----- 0.758 -1.213 0.174 DATA CS_STAT_INFO N RMS: 2.969 ppm Count: 48 Average Difference: -0.499 +/- 2.957 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 57 Average Difference: 0.010 +/- 0.306 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: 1.347 ppm Count: 54 Average Difference: -0.049 +/- 1.359 ppm DATA CS_STAT_INFO CB RMS: 1.824 ppm Count: 50 Average Difference: -0.371 +/- 1.804 ppm DATA CS_STAT_INFO HN RMS: 0.603 ppm Count: 48 Average Difference: -0.249 +/- 0.555 ppm