For BMRB entry 25143: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 50 (E): N 120.583 120.583 120.348 0.235 RESID 50 (E): HA 4.168 4.168 4.474 -0.306 RESID 50 (E): CA 56.824 56.824 56.577 0.247 RESID 50 (E): CB 29.718 29.718 30.573 -0.855 RESID 50 (E): H 8.300 8.300 8.407 -0.107 RESID 51 (E): N 121.142 121.142 122.295 -1.153 RESID 51 (E): HA 4.124 4.124 4.709 -0.585 RESID 51 (E): CA 56.362 56.362 55.652 0.710 RESID 51 (E): CB 29.727 29.727 30.801 -1.074 RESID 51 (E): H 8.140 8.140 8.408 -0.268 RESID 52 (F): N 120.500 120.500 119.844 0.656 RESID 52 (F): HA 4.515 4.515 4.688 -0.173 RESID 52 (F): CA 57.409 57.409 57.451 -0.042 RESID 52 (F): CB 39.326 39.326 40.392 -1.066 RESID 52 (F): H 8.106 8.106 8.450 -0.344 RESID 53 (Q): N 121.616 121.616 122.806 -1.190 RESID 53 (Q): HA 4.212 4.212 4.244 -0.032 RESID 53 (Q): CA 55.345 55.345 54.237 1.108 RESID 53 (Q): CB 29.357 29.357 31.864 -2.507 RESID 53 (Q): H 8.047 8.047 7.300 0.748 RESID 54 (F): N 120.217 120.217 121.228 -1.011 RESID 54 (F): HA 4.648 4.648 4.923 -0.275 RESID 54 (F): CA 56.824 56.824 57.519 -0.695 RESID 54 (F): CB 39.522 39.522 39.431 0.091 RESID 54 (F): H 7.956 7.956 8.628 -0.672 RESID 55 (L): N 123.391 123.391 126.185 -2.794 RESID 55 (L): HA 4.386 4.386 4.673 -0.287 RESID 55 (L): CA 54.421 54.421 55.668 -1.247 RESID 55 (L): CB 43.024 43.024 43.904 -0.880 RESID 55 (L): H 8.567 8.567 8.601 -0.034 RESID 56 (R): N 120.442 120.442 122.047 -1.605 RESID 56 (R): HA 4.569 4.569 4.617 -0.048 RESID 56 (R): CA 54.553 54.553 54.609 -0.056 RESID 56 (R): CB 31.817 31.817 32.236 -0.419 RESID 56 (R): H 8.101 8.101 8.162 -0.061 RESID 57 (C): N 123.891 123.891 120.316 3.575 RESID 57 (C): HA 3.953 3.953 4.480 -0.527 RESID 57 (C): CA 59.135 59.135 58.652 0.483 RESID 57 (C): CB 31.290 31.290 29.712 1.579 RESID 57 (C): H 8.828 8.828 8.284 0.544 RESID 58 (Q): N 128.172 128.172 128.760 -0.588 RESID 58 (Q): HA 4.121 4.121 4.154 -0.033 RESID 58 (Q): CA 58.528 58.528 58.407 0.121 RESID 58 (Q): CB 29.950 29.950 28.641 1.309 RESID 58 (Q): H 9.222 9.222 8.605 0.617 RESID 59 (Q): N 121.709 121.709 117.947 3.762 RESID 59 (Q): HA 4.589 4.589 4.278 0.311 RESID 59 (Q): CA 57.609 57.609 57.785 -0.176 RESID 59 (Q): CB 29.717 29.717 29.174 0.543 RESID 59 (Q): H 9.200 9.200 8.351 0.849 RESID 60 (C): N 119.482 119.482 116.307 3.175 RESID 60 (C): HA 4.794 4.794 4.735 0.059 RESID 60 (C): CA 59.458 59.458 58.630 0.828 RESID 60 (C): CB 32.179 32.179 29.982 2.197 RESID 60 (C): H 8.566 8.566 7.471 1.095 RESID 61 (Q): N 115.153 115.153 118.716 -3.563 RESID 61 (Q): HA 4.153 4.153 4.038 0.115 RESID 61 (Q): CA 57.979 57.979 57.092 0.887 RESID 61 (Q): CB 25.342 25.342 27.035 -1.693 RESID 61 (Q): H 7.672 7.672 8.369 -0.697 RESID 62 (A): N 124.669 124.669 119.311 5.358 RESID 62 (A): HA 4.437 4.437 4.663 -0.226 RESID 62 (A): CA 52.064 52.064 50.712 1.352 RESID 62 (A): CB 20.822 20.822 21.523 -0.701 RESID 62 (A): H 8.728 8.728 7.464 1.264 RESID 63 (E): N 119.649 119.649 120.489 -0.840 RESID 63 (E): HA 4.037 4.037 4.195 -0.158 RESID 63 (E): CA 57.332 57.332 56.936 0.396 RESID 63 (E): CB 29.262 29.262 29.729 -0.467 RESID 63 (E): H 8.523 8.523 8.625 -0.102 RESID 64 (A): N 128.762 128.762 128.183 0.579 RESID 64 (A): HA 4.386 4.386 4.298 0.088 RESID 64 (A): CA 50.354 50.354 52.215 -1.861 RESID 64 (A): CB 18.335 18.335 19.427 -1.092 RESID 64 (A): H 8.581 8.581 8.519 0.062 RESID 65 (K): N 122.223 122.223 123.681 -1.458 RESID 65 (K): HA 4.081 4.081 4.028 0.053 RESID 65 (K): CA 57.055 57.055 58.588 -1.533 RESID 65 (K): CB 32.306 32.306 32.806 -0.500 RESID 65 (K): H 8.175 8.175 8.602 -0.427 RESID 66 (C): N 117.296 117.296 115.289 2.007 RESID 66 (C): HA 4.692 4.692 4.766 -0.075 RESID 66 (C): CA 53.727 53.727 55.745 -2.018 RESID 66 (C): H 8.790 8.790 7.797 0.993 RESID 67 (P): HA 4.397 4.397 4.403 -0.006 RESID 67 (P): CA 62.829 62.829 62.932 -0.103 RESID 67 (P): CB 31.785 31.785 30.958 0.827 RESID 68 (K): N 121.724 121.724 125.032 -3.308 RESID 68 (K): HA 4.285 4.285 4.577 -0.292 RESID 68 (K): CA 54.929 54.929 54.861 0.068 RESID 68 (K): CB 33.327 33.327 32.617 0.710 RESID 68 (K): H 8.662 8.662 7.963 0.699 RESID 69 (L): N 125.851 125.851 124.617 1.234 RESID 69 (L): HA 4.474 4.474 5.022 -0.548 RESID 69 (L): CA 54.454 54.454 54.593 -0.139 RESID 69 (L): CB 41.720 41.720 43.323 -1.603 RESID 69 (L): H 8.320 8.320 8.232 0.088 RESID 70 (L): N 128.488 128.488 122.216 6.272 RESID 70 (L): HA 4.648 4.648 4.924 -0.276 RESID 70 (L): CA 53.127 53.127 52.101 1.026 RESID 70 (L): CB 42.832 42.832 43.135 -0.303 RESID 70 (L): H 8.677 8.677 7.973 0.704 RESID 71 (P): HA 4.276 4.276 4.375 -0.099 RESID 71 (P): CA 64.790 64.790 65.007 -0.217 RESID 71 (P): CB 31.460 31.460 31.779 -0.319 RESID 72 (C): N 112.135 112.135 118.042 -5.907 RESID 72 (C): HA 4.274 4.274 4.590 -0.316 RESID 72 (C): CA 57.194 57.194 58.632 -1.438 RESID 72 (C): CB 31.085 31.085 27.251 3.834 RESID 72 (C): H 7.204 7.204 7.931 -0.727 RESID 73 (L): N 114.341 114.341 120.481 -6.140 RESID 73 (L): HA 3.868 3.868 3.985 -0.117 RESID 73 (L): CA 56.500 56.500 55.705 0.795 RESID 73 (L): CB 37.671 37.671 38.676 -1.005 RESID 73 (L): H 8.043 8.043 7.555 0.488 RESID 74 (H): N 120.386 120.386 116.870 3.516 RESID 74 (H): HA 4.990 4.990 4.824 0.166 RESID 74 (H): CA 58.672 58.672 54.977 3.695 RESID 74 (H): CB 31.354 31.354 34.636 -3.282 RESID 74 (H): H 7.831 7.831 7.595 0.236 RESID 75 (T): N 118.963 118.963 118.831 0.132 RESID 75 (T): HA 4.730 4.730 4.493 0.237 RESID 75 (T): CA 62.185 62.185 62.171 0.014 RESID 75 (T): CB 69.640 69.640 69.353 0.287 RESID 75 (T): H 8.889 8.889 8.563 0.326 RESID 76 (L): N 128.330 128.330 127.528 0.802 RESID 76 (L): HA 5.933 5.933 4.915 1.018 RESID 76 (L): CA 51.509 51.509 53.477 -1.968 RESID 76 (L): CB 46.194 46.194 47.392 -1.198 RESID 76 (L): H 8.767 8.767 8.344 0.423 RESID 77 (C): N 119.360 119.360 116.344 3.016 RESID 77 (C): HA 4.732 4.732 5.326 -0.594 RESID 77 (C): CA 56.870 56.870 55.307 1.563 RESID 77 (C): CB 31.698 31.698 30.371 1.327 RESID 77 (C): H 9.510 9.510 8.230 1.280 RESID 78 (S): N 114.841 114.841 117.469 -2.628 RESID 78 (S): HA 4.037 4.037 4.090 -0.053 RESID 78 (S): CA 61.756 61.756 62.525 -0.769 RESID 78 (S): CB 62.254 62.254 62.866 -0.612 RESID 78 (S): H 8.593 8.593 9.010 -0.417 RESID 79 (G): N 111.904 111.904 110.605 1.299 RESID 79 (G): CA 46.777 46.777 47.124 -0.347 RESID 79 (G): H 8.391 8.391 8.818 -0.427 RESID 80 (C): N 126.807 126.807 120.432 6.375 RESID 80 (C): HA 3.954 3.954 4.237 -0.283 RESID 80 (C): CA 65.189 65.189 62.142 3.047 RESID 80 (C): CB 28.846 28.846 26.666 2.180 RESID 80 (C): H 9.039 9.039 7.458 1.581 RESID 81 (L): N 120.440 120.440 123.346 -2.906 RESID 81 (L): HA 4.132 4.132 4.227 -0.095 RESID 81 (L): CA 57.443 57.443 58.338 -0.895 RESID 81 (L): CB 41.782 41.782 42.201 -0.419 RESID 81 (L): H 8.109 8.109 8.094 0.015 RESID 82 (E): N 120.149 120.149 117.427 2.722 RESID 82 (E): HA 4.037 4.037 4.042 -0.005 RESID 82 (E): CA 59.319 59.319 58.937 0.382 RESID 82 (E): CB 28.927 28.927 29.434 -0.507 RESID 82 (E): H 8.432 8.432 8.245 0.187 RESID 83 (A): N 120.334 120.334 121.800 -1.466 RESID 83 (A): HA 4.299 4.299 4.276 0.023 RESID 83 (A): CA 53.543 53.543 53.660 -0.117 RESID 83 (A): CB 18.334 18.334 19.569 -1.235 RESID 83 (A): H 7.715 7.715 7.476 0.239 RESID 84 (S): N 112.368 112.368 113.516 -1.148 RESID 84 (S): HA 4.494 4.494 4.713 -0.219 RESID 84 (S): CA 58.210 58.210 56.818 1.392 RESID 84 (S): CB 63.837 63.837 63.321 0.517 RESID 84 (S): H 7.570 7.570 8.181 -0.611 RESID 85 (G): N 110.612 110.612 111.083 -0.471 RESID 85 (G): CA 46.841 46.841 45.584 1.257 RESID 85 (G): H 7.955 7.955 7.851 0.104 RESID 86 (M): N 113.856 113.856 119.472 -5.616 RESID 86 (M): HA 3.804 3.804 4.544 -0.740 RESID 86 (M): CA 55.160 55.160 55.522 -0.362 RESID 86 (M): CB 28.494 28.494 31.740 -3.246 RESID 86 (M): H 8.489 8.489 8.177 0.312 RESID 87 (Q): N 116.394 116.394 119.645 -3.251 RESID 87 (Q): HA 4.449 4.449 4.425 0.024 RESID 87 (Q): CA 53.404 53.404 55.230 -1.826 RESID 87 (Q): CB 30.964 30.964 31.770 -0.806 RESID 87 (Q): H 7.188 7.188 7.522 -0.334 RESID 88 (C): N 124.484 124.484 121.294 3.190 RESID 88 (C): HA 4.300 4.300 4.750 -0.450 RESID 88 (C): CA 57.101 57.101 55.199 1.902 RESID 88 (C): CB 31.117 31.117 27.107 4.010 RESID 88 (C): H 8.616 8.616 8.610 0.006 RESID 89 (P): HA 4.509 4.509 4.369 0.140 RESID 89 (P): CA 63.715 63.715 64.386 -0.671 RESID 89 (P): CB 31.717 31.717 32.311 -0.594 RESID 90 (I): N 123.484 123.484 117.821 5.663 RESID 90 (I): HA 3.783 3.783 3.786 -0.003 RESID 90 (I): CA 62.878 62.878 64.357 -1.479 RESID 90 (I): CB 37.483 37.483 37.569 -0.085 RESID 90 (I): H 8.908 8.908 7.933 0.975 RESID 91 (C): N 120.890 120.890 114.654 6.236 RESID 91 (C): HA 4.517 4.517 4.181 0.336 RESID 91 (C): CA 60.891 60.891 60.771 0.120 RESID 91 (C): CB 31.244 31.244 28.026 3.218 RESID 91 (C): H 8.587 8.587 7.525 1.062 RESID 92 (Q): N 116.563 116.563 119.369 -2.806 RESID 92 (Q): HA 4.132 4.132 4.191 -0.059 RESID 92 (Q): CA 56.824 56.824 57.418 -0.594 RESID 92 (Q): CB 27.216 27.216 29.122 -1.906 RESID 92 (Q): H 7.787 7.787 7.703 0.084 RESID 93 (A): N 125.273 125.273 123.781 1.492 RESID 93 (A): HA 4.561 4.561 4.296 0.265 RESID 93 (A): CA 50.862 50.862 51.231 -0.369 RESID 93 (A): CB 18.415 18.415 18.721 -0.306 RESID 93 (A): H 8.031 8.031 7.547 0.484 RESID 94 (P): HA 4.538 4.538 4.430 0.108 RESID 94 (P): CA 62.513 62.513 63.250 -0.737 RESID 94 (P): CB 31.684 31.684 31.396 0.288 RESID 95 (W): N 121.986 121.986 127.480 -5.494 RESID 95 (W): HA 5.042 5.042 4.878 0.164 RESID 95 (W): CA 54.005 54.005 55.406 -1.401 RESID 95 (W): CB 28.846 28.846 30.375 -1.530 RESID 95 (W): H 8.012 8.012 8.566 -0.554 RESID 96 (P): CA 62.690 62.690 62.903 -0.213 RESID 96 (P): CB 31.770 31.770 33.426 -1.656 RESID 97 (L): N 122.075 122.075 118.671 3.404 RESID 97 (L): HA 4.299 4.299 4.594 -0.295 RESID 97 (L): CA 55.206 55.206 54.953 0.253 RESID 97 (L): CB 42.046 42.046 43.647 -1.601 RESID 97 (L): H 8.145 8.145 7.994 0.151 RESID 98 (G): N 110.020 110.020 107.732 2.288 RESID 98 (G): CA 45.085 45.085 44.976 0.109 RESID 98 (G): H 8.444 8.444 8.344 0.100 RESID 99 (A): N 123.511 123.511 124.820 -1.309 RESID 99 (A): HA 4.299 4.299 4.097 0.202 RESID 99 (A): CA 52.249 52.249 52.060 0.189 RESID 99 (A): CB 18.936 18.936 19.393 -0.457 RESID 99 (A): H 8.176 8.176 8.112 0.064 RESID 100 (D): N 119.098 119.098 121.200 -2.102 RESID 100 (D): HA 4.561 4.561 4.548 0.013 RESID 100 (D): CA 53.912 53.912 54.691 -0.779 RESID 100 (D): CB 40.580 40.580 41.379 -0.799 RESID 100 (D): H 8.383 8.383 8.386 -0.003 RESID 101 (T): N 116.696 116.696 118.500 -1.804 RESID 101 (T): HA 4.517 4.517 4.678 -0.161 RESID 101 (T): CA 59.551 59.551 60.609 -1.058 RESID 101 (T): CB 69.589 69.589 68.453 1.137 RESID 101 (T): H 8.017 8.017 8.103 -0.086 RESID 102 (P): HA 4.336 4.336 4.501 -0.165 RESID 102 (P): CA 62.884 62.884 62.589 0.295 RESID 102 (P): CB 31.767 31.767 32.363 -0.596 RESID 103 (A): N 125.184 125.184 121.716 3.468 RESID 103 (A): HA 4.285 4.285 4.646 -0.361 RESID 103 (A): CA 52.017 52.017 51.836 0.181 RESID 103 (A): CB 18.974 18.974 20.326 -1.353 RESID 103 (A): H 8.333 8.333 8.355 -0.022 N HA C CA CB H RESID 51 (E): -1.153 -0.585 ----- 0.710 -1.074 -0.268 RESID 52 (F): 0.656 -0.173 ----- -0.042 -1.066 -0.344 RESID 53 (Q): -1.190 -0.032 ----- 1.108 -2.507 0.748 RESID 54 (F): -1.011 -0.275 ----- -0.695 0.091 -0.672 RESID 55 (L): -2.794 -0.287 ----- -1.247 -0.880 -0.034 RESID 56 (R): -1.605 -0.048 ----- -0.056 -0.419 -0.061 RESID 57 (C): 3.575 -0.527 ----- 0.483 1.579 0.544 RESID 58 (Q): -0.588 -0.033 ----- 0.121 1.309 0.617 RESID 59 (Q): 3.762 0.311 ----- -0.176 0.543 0.849 RESID 60 (C): 3.175 0.059 ----- 0.828 2.197 1.095 RESID 61 (Q): -3.563 0.115 ----- 0.887 -1.693 -0.697 RESID 62 (A): 5.358 -0.226 ----- 1.352 -0.701 1.264 RESID 63 (E): -0.840 -0.158 ----- 0.396 -0.467 -0.102 RESID 64 (A): 0.579 0.088 ----- -1.861 -1.092 0.062 RESID 65 (K): -1.458 0.053 ----- -1.533 -0.500 -0.427 RESID 66 (C): 2.007 -0.075 ----- -2.018 ----- 0.993 RESID 67 (P): ----- -0.006 ----- -0.103 0.827 ----- RESID 68 (K): -3.308 -0.292 ----- 0.068 0.710 0.699 RESID 69 (L): 1.234 -0.548 ----- -0.139 -1.603 0.088 RESID 70 (L): 6.272 -0.276 ----- 1.026 -0.303 0.704 RESID 71 (P): ----- -0.099 ----- -0.217 -0.319 ----- RESID 72 (C): -5.907 -0.316 ----- -1.438 3.834 -0.727 RESID 73 (L): -6.140 -0.117 ----- 0.795 -1.005 0.488 RESID 74 (H): 3.516 0.166 ----- 3.695 -3.282 0.236 RESID 75 (T): 0.132 0.237 ----- 0.014 0.287 0.326 RESID 76 (L): 0.802 1.018 ----- -1.968 -1.198 0.423 RESID 77 (C): 3.016 -0.594 ----- 1.563 1.327 1.280 RESID 78 (S): -2.628 -0.053 ----- -0.769 -0.612 -0.417 RESID 79 (G): 1.299 ----- ----- -0.347 ----- -0.427 RESID 80 (C): 6.375 -0.283 ----- 3.047 2.180 1.581 RESID 81 (L): -2.906 -0.095 ----- -0.895 -0.419 0.015 RESID 82 (E): 2.722 -0.005 ----- 0.382 -0.507 0.187 RESID 83 (A): -1.466 0.023 ----- -0.117 -1.235 0.239 RESID 84 (S): -1.148 -0.219 ----- 1.392 0.517 -0.611 RESID 85 (G): -0.471 ----- ----- 1.257 ----- 0.104 RESID 86 (M): -5.616 -0.740 ----- -0.362 -3.246 0.312 RESID 87 (Q): -3.251 0.024 ----- -1.826 -0.806 -0.334 RESID 88 (C): 3.190 -0.450 ----- 1.902 4.010 0.006 RESID 89 (P): ----- 0.140 ----- -0.671 -0.594 ----- RESID 90 (I): 5.663 -0.003 ----- -1.479 -0.085 0.975 RESID 91 (C): 6.236 0.336 ----- 0.120 3.218 1.062 RESID 92 (Q): -2.806 -0.059 ----- -0.594 -1.906 0.084 RESID 93 (A): 1.492 0.265 ----- -0.369 -0.306 0.484 RESID 94 (P): ----- 0.108 ----- -0.737 0.288 ----- RESID 95 (W): -5.494 0.164 ----- -1.401 -1.530 -0.554 RESID 96 (P): ----- ----- ----- -0.213 -1.656 ----- RESID 97 (L): 3.404 -0.295 ----- 0.253 -1.601 0.151 RESID 98 (G): 2.288 ----- ----- 0.109 ----- 0.100 RESID 99 (A): -1.309 0.202 ----- 0.189 -0.457 0.064 RESID 100 (D): -2.102 0.013 ----- -0.779 -0.799 -0.003 RESID 101 (T): -1.804 -0.161 ----- -1.058 1.137 -0.086 RESID 102 (P): ----- -0.165 ----- 0.295 -0.596 ----- RESID 103 (A): 3.468 -0.361 ----- 0.181 -1.353 -0.022 DATA CS_STAT_INFO N RMS: 3.284 ppm Count: 48 Average Difference: -0.206 +/- 3.312 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 56 Average Difference: 0.061 +/- 0.294 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: 1.142 ppm Count: 54 Average Difference: 0.013 +/- 1.153 ppm DATA CS_STAT_INFO CB RMS: 1.546 ppm Count: 50 Average Difference: 0.252 +/- 1.540 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 48 Average Difference: -0.206 +/- 0.565 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 50 (E): N 120.583 120.583 123.299 -2.716 RESID 50 (E): HA 4.168 4.168 4.655 -0.487 RESID 50 (E): CA 56.824 56.824 56.211 0.614 RESID 50 (E): CB 29.718 29.718 30.739 -1.021 RESID 50 (E): H 8.300 8.300 8.499 -0.199 RESID 51 (E): N 121.142 121.142 122.412 -1.270 RESID 51 (E): HA 4.124 4.124 4.417 -0.293 RESID 51 (E): CA 56.362 56.362 56.257 0.105 RESID 51 (E): CB 29.727 29.727 30.325 -0.598 RESID 51 (E): H 8.140 8.140 8.696 -0.556 RESID 52 (F): N 120.500 120.500 121.275 -0.775 RESID 52 (F): HA 4.515 4.515 4.661 -0.146 RESID 52 (F): CA 57.409 57.409 58.441 -1.032 RESID 52 (F): CB 39.326 39.326 39.511 -0.185 RESID 52 (F): H 8.106 8.106 8.634 -0.528 RESID 53 (Q): N 121.616 121.616 117.998 3.618 RESID 53 (Q): HA 4.212 4.212 3.858 0.354 RESID 53 (Q): CA 55.345 55.345 55.016 0.329 RESID 53 (Q): CB 29.357 29.357 30.483 -1.126 RESID 53 (Q): H 8.047 8.047 7.774 0.273 RESID 54 (F): N 120.217 120.217 118.664 1.553 RESID 54 (F): HA 4.648 4.648 4.780 -0.132 RESID 54 (F): CA 56.824 56.824 57.092 -0.267 RESID 54 (F): CB 39.522 39.522 39.973 -0.451 RESID 54 (F): H 7.956 7.956 7.615 0.341 RESID 55 (L): N 123.391 123.391 123.140 0.251 RESID 55 (L): HA 4.386 4.386 4.687 -0.301 RESID 55 (L): CA 54.421 54.421 55.526 -1.105 RESID 55 (L): CB 43.024 43.024 44.920 -1.896 RESID 55 (L): H 8.567 8.567 8.603 -0.036 RESID 56 (R): N 120.442 120.442 123.831 -3.389 RESID 56 (R): HA 4.569 4.569 4.639 -0.070 RESID 56 (R): CA 54.553 54.553 55.059 -0.506 RESID 56 (R): CB 31.817 31.817 33.182 -1.365 RESID 56 (R): H 8.101 8.101 8.324 -0.223 RESID 57 (C): N 123.891 123.891 120.524 3.367 RESID 57 (C): HA 3.953 3.953 4.526 -0.573 RESID 57 (C): CA 59.135 59.135 58.105 1.030 RESID 57 (C): CB 31.290 31.290 29.276 2.014 RESID 57 (C): H 8.828 8.828 8.490 0.338 RESID 58 (Q): N 128.172 128.172 127.048 1.124 RESID 58 (Q): HA 4.121 4.121 4.211 -0.090 RESID 58 (Q): CA 58.528 58.528 57.937 0.591 RESID 58 (Q): CB 29.950 29.950 28.474 1.476 RESID 58 (Q): H 9.222 9.222 8.740 0.482 RESID 59 (Q): N 121.709 121.709 116.519 5.190 RESID 59 (Q): HA 4.589 4.589 4.347 0.242 RESID 59 (Q): CA 57.609 57.609 57.327 0.282 RESID 59 (Q): CB 29.717 29.717 29.433 0.284 RESID 59 (Q): H 9.200 9.200 7.795 1.405 RESID 60 (C): N 119.482 119.482 118.413 1.069 RESID 60 (C): HA 4.794 4.794 4.638 0.156 RESID 60 (C): CA 59.458 59.458 58.993 0.465 RESID 60 (C): CB 32.179 32.179 29.164 3.015 RESID 60 (C): H 8.566 8.566 7.406 1.160 RESID 61 (Q): N 115.153 115.153 118.223 -3.070 RESID 61 (Q): HA 4.153 4.153 3.960 0.193 RESID 61 (Q): CA 57.979 57.979 57.035 0.944 RESID 61 (Q): CB 25.342 25.342 26.759 -1.417 RESID 61 (Q): H 7.672 7.672 8.242 -0.570 RESID 62 (A): N 124.669 124.669 121.210 3.459 RESID 62 (A): HA 4.437 4.437 4.434 0.003 RESID 62 (A): CA 52.064 52.064 51.356 0.708 RESID 62 (A): CB 20.822 20.822 21.008 -0.186 RESID 62 (A): H 8.728 8.728 7.640 1.088 RESID 63 (E): N 119.649 119.649 119.918 -0.269 RESID 63 (E): HA 4.037 4.037 4.101 -0.064 RESID 63 (E): CA 57.332 57.332 57.209 0.123 RESID 63 (E): CB 29.262 29.262 29.680 -0.418 RESID 63 (E): H 8.523 8.523 8.463 0.060 RESID 64 (A): N 128.762 128.762 128.095 0.667 RESID 64 (A): HA 4.386 4.386 4.403 -0.017 RESID 64 (A): CA 50.354 50.354 51.625 -1.271 RESID 64 (A): CB 18.335 18.335 18.826 -0.491 RESID 64 (A): H 8.581 8.581 8.299 0.282 RESID 65 (K): N 122.223 122.223 122.456 -0.233 RESID 65 (K): HA 4.081 4.081 4.046 0.035 RESID 65 (K): CA 57.055 57.055 58.051 -0.996 RESID 65 (K): CB 32.306 32.306 32.558 -0.252 RESID 65 (K): H 8.175 8.175 8.442 -0.267 RESID 66 (C): N 117.296 117.296 119.061 -1.765 RESID 66 (C): HA 4.692 4.692 4.761 -0.069 RESID 66 (C): CA 53.727 53.727 55.974 -2.247 RESID 66 (C): H 8.790 8.790 7.718 1.072 RESID 67 (P): HA 4.397 4.397 4.605 -0.208 RESID 67 (P): CA 62.829 62.829 62.742 0.087 RESID 67 (P): CB 31.785 31.785 30.026 1.759 RESID 68 (K): N 121.724 121.724 123.376 -1.652 RESID 68 (K): HA 4.285 4.285 4.240 0.045 RESID 68 (K): CA 54.929 54.929 56.557 -1.628 RESID 68 (K): CB 33.327 33.327 33.233 0.094 RESID 68 (K): H 8.662 8.662 8.243 0.419 RESID 69 (L): N 125.851 125.851 124.672 1.179 RESID 69 (L): HA 4.474 4.474 5.137 -0.663 RESID 69 (L): CA 54.454 54.454 53.883 0.571 RESID 69 (L): CB 41.720 41.720 43.732 -2.012 RESID 69 (L): H 8.320 8.320 8.317 0.003 RESID 70 (L): N 128.488 128.488 122.856 5.632 RESID 70 (L): HA 4.648 4.648 4.927 -0.279 RESID 70 (L): CA 53.127 53.127 51.868 1.259 RESID 70 (L): CB 42.832 42.832 42.789 0.043 RESID 70 (L): H 8.677 8.677 8.113 0.564 RESID 71 (P): HA 4.276 4.276 4.484 -0.208 RESID 71 (P): CA 64.790 64.790 64.867 -0.077 RESID 71 (P): CB 31.460 31.460 31.895 -0.435 RESID 72 (C): N 112.135 112.135 118.481 -6.346 RESID 72 (C): HA 4.274 4.274 4.607 -0.333 RESID 72 (C): CA 57.194 57.194 57.870 -0.676 RESID 72 (C): CB 31.085 31.085 27.518 3.567 RESID 72 (C): H 7.204 7.204 7.761 -0.557 RESID 73 (L): N 114.341 114.341 121.763 -7.422 RESID 73 (L): HA 3.868 3.868 3.993 -0.125 RESID 73 (L): CA 56.500 56.500 55.907 0.593 RESID 73 (L): CB 37.671 37.671 38.866 -1.195 RESID 73 (L): H 8.043 8.043 7.665 0.378 RESID 74 (H): N 120.386 120.386 117.650 2.736 RESID 74 (H): HA 4.990 4.990 4.916 0.074 RESID 74 (H): CA 58.672 58.672 55.084 3.588 RESID 74 (H): CB 31.354 31.354 34.624 -3.270 RESID 74 (H): H 7.831 7.831 7.810 0.021 RESID 75 (T): N 118.963 118.963 118.529 0.434 RESID 75 (T): HA 4.730 4.730 4.574 0.156 RESID 75 (T): CA 62.185 62.185 62.859 -0.674 RESID 75 (T): CB 69.640 69.640 69.474 0.166 RESID 75 (T): H 8.889 8.889 8.772 0.117 RESID 76 (L): N 128.330 128.330 127.334 0.996 RESID 76 (L): HA 5.933 5.933 4.796 1.137 RESID 76 (L): CA 51.509 51.509 53.708 -2.199 RESID 76 (L): CB 46.194 46.194 47.249 -1.055 RESID 76 (L): H 8.767 8.767 8.413 0.354 RESID 77 (C): N 119.360 119.360 115.686 3.674 RESID 77 (C): HA 4.732 4.732 5.479 -0.747 RESID 77 (C): CA 56.870 56.870 56.399 0.471 RESID 77 (C): CB 31.698 31.698 31.412 0.286 RESID 77 (C): H 9.510 9.510 8.122 1.388 RESID 78 (S): N 114.841 114.841 117.123 -2.282 RESID 78 (S): HA 4.037 4.037 4.188 -0.151 RESID 78 (S): CA 61.756 61.756 61.589 0.167 RESID 78 (S): CB 62.254 62.254 62.845 -0.591 RESID 78 (S): H 8.593 8.593 8.424 0.169 RESID 79 (G): N 111.904 111.904 109.539 2.365 RESID 79 (G): CA 46.777 46.777 47.021 -0.244 RESID 79 (G): H 8.391 8.391 8.723 -0.332 RESID 80 (C): N 126.807 126.807 120.934 5.873 RESID 80 (C): HA 3.954 3.954 4.320 -0.366 RESID 80 (C): CA 65.189 65.189 61.521 3.668 RESID 80 (C): CB 28.846 28.846 26.541 2.305 RESID 80 (C): H 9.039 9.039 7.467 1.572 RESID 81 (L): N 120.440 120.440 122.863 -2.423 RESID 81 (L): HA 4.132 4.132 4.197 -0.065 RESID 81 (L): CA 57.443 57.443 58.404 -0.961 RESID 81 (L): CB 41.782 41.782 42.205 -0.423 RESID 81 (L): H 8.109 8.109 7.725 0.384 RESID 82 (E): N 120.149 120.149 117.517 2.632 RESID 82 (E): HA 4.037 4.037 4.072 -0.035 RESID 82 (E): CA 59.319 59.319 59.274 0.045 RESID 82 (E): CB 28.927 28.927 29.573 -0.646 RESID 82 (E): H 8.432 8.432 7.922 0.510 RESID 83 (A): N 120.334 120.334 120.657 -0.323 RESID 83 (A): HA 4.299 4.299 4.395 -0.096 RESID 83 (A): CA 53.543 53.543 54.155 -0.612 RESID 83 (A): CB 18.334 18.334 19.489 -1.155 RESID 83 (A): H 7.715 7.715 7.566 0.149 RESID 84 (S): N 112.368 112.368 113.055 -0.687 RESID 84 (S): HA 4.494 4.494 4.683 -0.189 RESID 84 (S): CA 58.210 58.210 57.523 0.687 RESID 84 (S): CB 63.837 63.837 63.535 0.302 RESID 84 (S): H 7.570 7.570 8.335 -0.765 RESID 85 (G): N 110.612 110.612 110.594 0.018 RESID 85 (G): CA 46.841 46.841 45.110 1.731 RESID 85 (G): H 7.955 7.955 7.597 0.358 RESID 86 (M): N 113.856 113.856 120.710 -6.854 RESID 86 (M): HA 3.804 3.804 4.551 -0.747 RESID 86 (M): CA 55.160 55.160 55.454 -0.294 RESID 86 (M): CB 28.494 28.494 31.897 -3.403 RESID 86 (M): H 8.489 8.489 8.352 0.137 RESID 87 (Q): N 116.394 116.394 118.485 -2.091 RESID 87 (Q): HA 4.449 4.449 4.393 0.056 RESID 87 (Q): CA 53.404 53.404 54.775 -1.371 RESID 87 (Q): CB 30.964 30.964 31.433 -0.469 RESID 87 (Q): H 7.188 7.188 7.270 -0.082 RESID 88 (C): N 124.484 124.484 120.181 4.303 RESID 88 (C): HA 4.300 4.300 4.781 -0.481 RESID 88 (C): CA 57.101 57.101 55.033 2.068 RESID 88 (C): CB 31.117 31.117 28.986 2.131 RESID 88 (C): H 8.616 8.616 8.590 0.026 RESID 89 (P): HA 4.509 4.509 4.358 0.151 RESID 89 (P): CA 63.715 63.715 64.546 -0.831 RESID 89 (P): CB 31.717 31.717 32.043 -0.326 RESID 90 (I): N 123.484 123.484 116.850 6.634 RESID 90 (I): HA 3.783 3.783 3.741 0.042 RESID 90 (I): CA 62.878 62.878 64.318 -1.440 RESID 90 (I): CB 37.483 37.483 37.754 -0.271 RESID 90 (I): H 8.908 8.908 8.152 0.755 RESID 91 (C): N 120.890 120.890 113.132 7.758 RESID 91 (C): HA 4.517 4.517 4.397 0.120 RESID 91 (C): CA 60.891 60.891 57.998 2.893 RESID 91 (C): CB 31.244 31.244 29.852 1.391 RESID 91 (C): H 8.587 8.587 7.531 1.056 RESID 92 (Q): N 116.563 116.563 119.923 -3.360 RESID 92 (Q): HA 4.132 4.132 4.249 -0.117 RESID 92 (Q): CA 56.824 56.824 57.174 -0.350 RESID 92 (Q): CB 27.216 27.216 29.254 -2.038 RESID 92 (Q): H 7.787 7.787 7.606 0.181 RESID 93 (A): N 125.273 125.273 124.014 1.259 RESID 93 (A): HA 4.561 4.561 4.201 0.360 RESID 93 (A): CA 50.862 50.862 51.139 -0.277 RESID 93 (A): CB 18.415 18.415 18.372 0.043 RESID 93 (A): H 8.031 8.031 7.575 0.456 RESID 94 (P): HA 4.538 4.538 4.421 0.117 RESID 94 (P): CA 62.513 62.513 62.145 0.368 RESID 94 (P): CB 31.684 31.684 32.074 -0.390 RESID 95 (W): N 121.986 121.986 121.787 0.199 RESID 95 (W): HA 5.042 5.042 4.912 0.130 RESID 95 (W): CA 54.005 54.005 54.760 -0.755 RESID 95 (W): CB 28.846 28.846 28.779 0.067 RESID 95 (W): H 8.012 8.012 7.808 0.204 RESID 96 (P): CA 62.690 62.690 64.709 -2.019 RESID 96 (P): CB 31.770 31.770 32.155 -0.385 RESID 97 (L): N 122.075 122.075 116.133 5.942 RESID 97 (L): HA 4.299 4.299 4.882 -0.583 RESID 97 (L): CA 55.206 55.206 54.929 0.277 RESID 97 (L): CB 42.046 42.046 41.769 0.277 RESID 97 (L): H 8.145 8.145 7.644 0.501 RESID 98 (G): N 110.020 110.020 110.400 -0.380 RESID 98 (G): CA 45.085 45.085 44.403 0.682 RESID 98 (G): H 8.444 8.444 8.445 -0.001 RESID 99 (A): N 123.511 123.511 121.506 2.005 RESID 99 (A): HA 4.299 4.299 4.004 0.295 RESID 99 (A): CA 52.249 52.249 52.318 -0.069 RESID 99 (A): CB 18.936 18.936 18.646 0.290 RESID 99 (A): H 8.176 8.176 8.082 0.094 RESID 100 (D): N 119.098 119.098 120.195 -1.097 RESID 100 (D): HA 4.561 4.561 4.601 -0.040 RESID 100 (D): CA 53.912 53.912 54.533 -0.621 RESID 100 (D): CB 40.580 40.580 41.453 -0.873 RESID 100 (D): H 8.383 8.383 8.278 0.105 RESID 101 (T): N 116.696 116.696 115.733 0.963 RESID 101 (T): HA 4.517 4.517 4.770 -0.253 RESID 101 (T): CA 59.551 59.551 59.191 0.360 RESID 101 (T): CB 69.589 69.589 69.373 0.216 RESID 101 (T): H 8.017 8.017 8.067 -0.050 RESID 102 (P): HA 4.336 4.336 4.550 -0.214 RESID 102 (P): CA 62.884 62.884 62.623 0.261 RESID 102 (P): CB 31.767 31.767 32.261 -0.494 RESID 103 (A): N 125.184 125.184 123.345 1.839 RESID 103 (A): HA 4.285 4.285 4.486 -0.201 RESID 103 (A): CA 52.017 52.017 51.971 0.046 RESID 103 (A): CB 18.974 18.974 19.045 -0.071 RESID 103 (A): H 8.333 8.333 8.288 0.045 N HA C CA CB H RESID 51 (E): -1.270 -0.293 ----- 0.105 -0.598 -0.556 RESID 52 (F): -0.775 -0.146 ----- -1.032 -0.185 -0.528 RESID 53 (Q): 3.618 0.354 ----- 0.329 -1.126 0.273 RESID 54 (F): 1.553 -0.132 ----- -0.267 -0.451 0.341 RESID 55 (L): 0.251 -0.301 ----- -1.105 -1.896 -0.036 RESID 56 (R): -3.389 -0.070 ----- -0.506 -1.365 -0.223 RESID 57 (C): 3.367 -0.573 ----- 1.030 2.014 0.338 RESID 58 (Q): 1.124 -0.090 ----- 0.591 1.476 0.482 RESID 59 (Q): 5.190 0.242 ----- 0.282 0.284 1.405 RESID 60 (C): 1.069 0.156 ----- 0.465 3.015 1.160 RESID 61 (Q): -3.070 0.193 ----- 0.944 -1.417 -0.570 RESID 62 (A): 3.459 0.003 ----- 0.708 -0.186 1.088 RESID 63 (E): -0.269 -0.064 ----- 0.123 -0.418 0.060 RESID 64 (A): 0.667 -0.017 ----- -1.271 -0.491 0.282 RESID 65 (K): -0.233 0.035 ----- -0.996 -0.252 -0.267 RESID 66 (C): -1.765 -0.069 ----- -2.247 ----- 1.072 RESID 67 (P): ----- -0.208 ----- 0.087 1.759 ----- RESID 68 (K): -1.652 0.045 ----- -1.628 0.094 0.419 RESID 69 (L): 1.179 -0.663 ----- 0.571 -2.012 0.003 RESID 70 (L): 5.632 -0.279 ----- 1.259 0.043 0.564 RESID 71 (P): ----- -0.208 ----- -0.077 -0.435 ----- RESID 72 (C): -6.346 -0.333 ----- -0.676 3.567 -0.557 RESID 73 (L): -7.422 -0.125 ----- 0.593 -1.195 0.378 RESID 74 (H): 2.736 0.074 ----- 3.588 -3.270 0.021 RESID 75 (T): 0.434 0.156 ----- -0.674 0.166 0.117 RESID 76 (L): 0.996 1.137 ----- -2.199 -1.055 0.354 RESID 77 (C): 3.674 -0.747 ----- 0.471 0.286 1.388 RESID 78 (S): -2.282 -0.151 ----- 0.167 -0.591 0.169 RESID 79 (G): 2.365 ----- ----- -0.244 ----- -0.332 RESID 80 (C): 5.873 -0.366 ----- 3.668 2.305 1.572 RESID 81 (L): -2.423 -0.065 ----- -0.961 -0.423 0.384 RESID 82 (E): 2.632 -0.035 ----- 0.045 -0.646 0.510 RESID 83 (A): -0.323 -0.096 ----- -0.612 -1.155 0.149 RESID 84 (S): -0.687 -0.189 ----- 0.687 0.302 -0.765 RESID 85 (G): 0.018 ----- ----- 1.731 ----- 0.358 RESID 86 (M): -6.854 -0.747 ----- -0.294 -3.403 0.137 RESID 87 (Q): -2.091 0.056 ----- -1.371 -0.469 -0.082 RESID 88 (C): 4.303 -0.481 ----- 2.068 2.131 0.026 RESID 89 (P): ----- 0.151 ----- -0.831 -0.326 ----- RESID 90 (I): 6.634 0.042 ----- -1.440 -0.271 0.755 RESID 91 (C): 7.758 0.120 ----- 2.893 1.391 1.056 RESID 92 (Q): -3.360 -0.117 ----- -0.350 -2.038 0.181 RESID 93 (A): 1.259 0.360 ----- -0.277 0.043 0.456 RESID 94 (P): ----- 0.117 ----- 0.368 -0.390 ----- RESID 95 (W): 0.199 0.130 ----- -0.755 0.067 0.204 RESID 96 (P): ----- ----- ----- -2.019 -0.385 ----- RESID 97 (L): 5.942 -0.583 ----- 0.277 0.277 0.501 RESID 98 (G): -0.380 ----- ----- 0.682 ----- -0.001 RESID 99 (A): 2.005 0.295 ----- -0.069 0.290 0.094 RESID 100 (D): -1.097 -0.040 ----- -0.621 -0.873 0.105 RESID 101 (T): 0.963 -0.253 ----- 0.360 0.216 -0.050 RESID 102 (P): ----- -0.214 ----- 0.261 -0.494 ----- RESID 103 (A): 1.839 -0.201 ----- 0.046 -0.071 0.045 DATA CS_STAT_INFO N RMS: 3.374 ppm Count: 48 Average Difference: -0.590 +/- 3.357 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 56 Average Difference: 0.049 +/- 0.331 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: 1.213 ppm Count: 54 Average Difference: -0.046 +/- 1.223 ppm DATA CS_STAT_INFO CB RMS: 1.353 ppm Count: 50 Average Difference: 0.184 +/- 1.354 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 48 Average Difference: -0.256 +/- 0.531 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 50 (E): N 120.583 120.583 122.909 -2.326 RESID 50 (E): HA 4.168 4.168 4.428 -0.260 RESID 50 (E): CA 56.824 56.824 56.336 0.488 RESID 50 (E): CB 29.718 29.718 30.747 -1.029 RESID 50 (E): H 8.300 8.300 8.392 -0.092 RESID 51 (E): N 121.142 121.142 120.761 0.381 RESID 51 (E): HA 4.124 4.124 4.356 -0.232 RESID 51 (E): CA 56.362 56.362 55.842 0.520 RESID 51 (E): CB 29.727 29.727 31.093 -1.366 RESID 51 (E): H 8.140 8.140 8.245 -0.105 RESID 52 (F): N 120.500 120.500 120.546 -0.046 RESID 52 (F): HA 4.515 4.515 4.672 -0.157 RESID 52 (F): CA 57.409 57.409 57.543 -0.134 RESID 52 (F): CB 39.326 39.326 39.867 -0.541 RESID 52 (F): H 8.106 8.106 8.350 -0.244 RESID 53 (Q): N 121.616 121.616 120.214 1.402 RESID 53 (Q): HA 4.212 4.212 4.596 -0.384 RESID 53 (Q): CA 55.345 55.345 54.901 0.444 RESID 53 (Q): CB 29.357 29.357 30.818 -1.461 RESID 53 (Q): H 8.047 8.047 7.879 0.168 RESID 54 (F): N 120.217 120.217 120.458 -0.241 RESID 54 (F): HA 4.648 4.648 4.667 -0.019 RESID 54 (F): CA 56.824 56.824 57.800 -0.976 RESID 54 (F): CB 39.522 39.522 39.719 -0.197 RESID 54 (F): H 7.956 7.956 8.586 -0.630 RESID 55 (L): N 123.391 123.391 123.342 0.049 RESID 55 (L): HA 4.386 4.386 4.794 -0.408 RESID 55 (L): CA 54.421 54.421 54.239 0.182 RESID 55 (L): CB 43.024 43.024 44.322 -1.298 RESID 55 (L): H 8.567 8.567 8.674 -0.107 RESID 56 (R): N 120.442 120.442 121.112 -0.670 RESID 56 (R): HA 4.569 4.569 4.611 -0.042 RESID 56 (R): CA 54.553 54.553 55.435 -0.882 RESID 56 (R): CB 31.817 31.817 32.842 -1.025 RESID 56 (R): H 8.101 8.101 8.541 -0.440 RESID 57 (C): N 123.891 123.891 127.159 -3.268 RESID 57 (C): HA 3.953 3.953 4.291 -0.338 RESID 57 (C): CA 59.135 59.135 60.781 -1.646 RESID 57 (C): CB 31.290 31.290 30.035 1.255 RESID 57 (C): H 8.828 8.828 9.002 -0.174 RESID 58 (Q): N 128.172 128.172 128.599 -0.427 RESID 58 (Q): HA 4.121 4.121 4.106 0.015 RESID 58 (Q): CA 58.528 58.528 58.566 -0.038 RESID 58 (Q): CB 29.950 29.950 28.644 1.306 RESID 58 (Q): H 9.222 9.222 8.732 0.490 RESID 59 (Q): N 121.709 121.709 118.429 3.280 RESID 59 (Q): HA 4.589 4.589 4.256 0.333 RESID 59 (Q): CA 57.609 57.609 57.574 0.035 RESID 59 (Q): CB 29.717 29.717 29.252 0.465 RESID 59 (Q): H 9.200 9.200 8.233 0.967 RESID 60 (C): N 119.482 119.482 116.037 3.445 RESID 60 (C): HA 4.794 4.794 4.644 0.150 RESID 60 (C): CA 59.458 59.458 58.349 1.109 RESID 60 (C): CB 32.179 32.179 30.084 2.095 RESID 60 (C): H 8.566 8.566 7.395 1.171 RESID 61 (Q): N 115.153 115.153 117.537 -2.384 RESID 61 (Q): HA 4.153 4.153 3.999 0.154 RESID 61 (Q): CA 57.979 57.979 57.081 0.898 RESID 61 (Q): CB 25.342 25.342 27.439 -2.097 RESID 61 (Q): H 7.672 7.672 8.340 -0.668 RESID 62 (A): N 124.669 124.669 119.703 4.966 RESID 62 (A): HA 4.437 4.437 4.526 -0.089 RESID 62 (A): CA 52.064 52.064 50.379 1.685 RESID 62 (A): CB 20.822 20.822 20.984 -0.162 RESID 62 (A): H 8.728 8.728 7.418 1.310 RESID 63 (E): N 119.649 119.649 120.197 -0.548 RESID 63 (E): HA 4.037 4.037 4.111 -0.074 RESID 63 (E): CA 57.332 57.332 56.894 0.438 RESID 63 (E): CB 29.262 29.262 29.858 -0.596 RESID 63 (E): H 8.523 8.523 8.499 0.024 RESID 64 (A): N 128.762 128.762 128.971 -0.209 RESID 64 (A): HA 4.386 4.386 4.495 -0.109 RESID 64 (A): CA 50.354 50.354 51.164 -0.810 RESID 64 (A): CB 18.335 18.335 18.923 -0.588 RESID 64 (A): H 8.581 8.581 8.605 -0.024 RESID 65 (K): N 122.223 122.223 122.011 0.212 RESID 65 (K): HA 4.081 4.081 4.081 -0.000 RESID 65 (K): CA 57.055 57.055 58.138 -1.083 RESID 65 (K): CB 32.306 32.306 32.561 -0.255 RESID 65 (K): H 8.175 8.175 8.344 -0.169 RESID 66 (C): N 117.296 117.296 117.815 -0.519 RESID 66 (C): HA 4.692 4.692 4.806 -0.114 RESID 66 (C): CA 53.727 53.727 55.664 -1.937 RESID 66 (C): H 8.790 8.790 7.674 1.116 RESID 67 (P): HA 4.397 4.397 4.567 -0.171 RESID 67 (P): CA 62.829 62.829 62.390 0.439 RESID 67 (P): CB 31.785 31.785 30.512 1.272 RESID 68 (K): N 121.724 121.724 123.452 -1.728 RESID 68 (K): HA 4.285 4.285 4.296 -0.011 RESID 68 (K): CA 54.929 54.929 56.840 -1.911 RESID 68 (K): CB 33.327 33.327 33.833 -0.506 RESID 68 (K): H 8.662 8.662 8.105 0.557 RESID 69 (L): N 125.851 125.851 123.899 1.952 RESID 69 (L): HA 4.474 4.474 5.120 -0.646 RESID 69 (L): CA 54.454 54.454 53.596 0.857 RESID 69 (L): CB 41.720 41.720 43.818 -2.098 RESID 69 (L): H 8.320 8.320 8.500 -0.180 RESID 70 (L): N 128.488 128.488 124.239 4.249 RESID 70 (L): HA 4.648 4.648 4.914 -0.266 RESID 70 (L): CA 53.127 53.127 52.319 0.808 RESID 70 (L): CB 42.832 42.832 42.576 0.256 RESID 70 (L): H 8.677 8.677 8.156 0.521 RESID 71 (P): HA 4.276 4.276 4.356 -0.080 RESID 71 (P): CA 64.790 64.790 65.155 -0.365 RESID 71 (P): CB 31.460 31.460 31.815 -0.355 RESID 72 (C): N 112.135 112.135 117.663 -5.528 RESID 72 (C): HA 4.274 4.274 4.446 -0.172 RESID 72 (C): CA 57.194 57.194 58.292 -1.098 RESID 72 (C): CB 31.085 31.085 27.286 3.799 RESID 72 (C): H 7.204 7.204 7.691 -0.487 RESID 73 (L): N 114.341 114.341 120.846 -6.505 RESID 73 (L): HA 3.868 3.868 3.916 -0.048 RESID 73 (L): CA 56.500 56.500 55.717 0.783 RESID 73 (L): CB 37.671 37.671 38.777 -1.106 RESID 73 (L): H 8.043 8.043 7.337 0.706 RESID 74 (H): N 120.386 120.386 119.374 1.012 RESID 74 (H): HA 4.990 4.990 4.937 0.053 RESID 74 (H): CA 58.672 58.672 54.664 4.008 RESID 74 (H): CB 31.354 31.354 33.575 -2.221 RESID 74 (H): H 7.831 7.831 7.929 -0.098 RESID 75 (T): N 118.963 118.963 117.891 1.072 RESID 75 (T): HA 4.730 4.730 4.711 0.019 RESID 75 (T): CA 62.185 62.185 62.466 -0.281 RESID 75 (T): CB 69.640 69.640 69.075 0.565 RESID 75 (T): H 8.889 8.889 8.612 0.277 RESID 76 (L): N 128.330 128.330 126.642 1.688 RESID 76 (L): HA 5.933 5.933 4.946 0.987 RESID 76 (L): CA 51.509 51.509 53.339 -1.830 RESID 76 (L): CB 46.194 46.194 47.323 -1.129 RESID 76 (L): H 8.767 8.767 8.581 0.186 RESID 77 (C): N 119.360 119.360 116.343 3.017 RESID 77 (C): HA 4.732 4.732 5.437 -0.705 RESID 77 (C): CA 56.870 56.870 56.762 0.108 RESID 77 (C): CB 31.698 31.698 31.189 0.509 RESID 77 (C): H 9.510 9.510 8.178 1.332 RESID 78 (S): N 114.841 114.841 118.656 -3.815 RESID 78 (S): HA 4.037 4.037 4.091 -0.054 RESID 78 (S): CA 61.756 61.756 62.079 -0.323 RESID 78 (S): CB 62.254 62.254 62.528 -0.274 RESID 78 (S): H 8.593 8.593 8.626 -0.033 RESID 79 (G): N 111.904 111.904 109.452 2.452 RESID 79 (G): CA 46.777 46.777 47.046 -0.269 RESID 79 (G): H 8.391 8.391 8.844 -0.453 RESID 80 (C): N 126.807 126.807 120.346 6.461 RESID 80 (C): HA 3.954 3.954 4.139 -0.185 RESID 80 (C): CA 65.189 65.189 63.862 1.327 RESID 80 (C): CB 28.846 28.846 27.676 1.170 RESID 80 (C): H 9.039 9.039 7.753 1.286 RESID 81 (L): N 120.440 120.440 122.893 -2.453 RESID 81 (L): HA 4.132 4.132 4.173 -0.041 RESID 81 (L): CA 57.443 57.443 58.020 -0.577 RESID 81 (L): CB 41.782 41.782 42.340 -0.558 RESID 81 (L): H 8.109 8.109 8.139 -0.030 RESID 82 (E): N 120.149 120.149 116.951 3.198 RESID 82 (E): HA 4.037 4.037 4.032 0.005 RESID 82 (E): CA 59.319 59.319 58.941 0.378 RESID 82 (E): CB 28.927 28.927 29.552 -0.625 RESID 82 (E): H 8.432 8.432 8.544 -0.112 RESID 83 (A): N 120.334 120.334 120.732 -0.398 RESID 83 (A): HA 4.299 4.299 4.363 -0.064 RESID 83 (A): CA 53.543 53.543 53.548 -0.005 RESID 83 (A): CB 18.334 18.334 19.740 -1.406 RESID 83 (A): H 7.715 7.715 7.473 0.242 RESID 84 (S): N 112.368 112.368 113.455 -1.087 RESID 84 (S): HA 4.494 4.494 4.701 -0.207 RESID 84 (S): CA 58.210 58.210 57.046 1.164 RESID 84 (S): CB 63.837 63.837 63.379 0.458 RESID 84 (S): H 7.570 7.570 8.110 -0.540 RESID 85 (G): N 110.612 110.612 110.465 0.147 RESID 85 (G): CA 46.841 46.841 45.307 1.534 RESID 85 (G): H 7.955 7.955 7.944 0.011 RESID 86 (M): N 113.856 113.856 122.578 -8.722 RESID 86 (M): HA 3.804 3.804 4.443 -0.639 RESID 86 (M): CA 55.160 55.160 55.113 0.047 RESID 86 (M): CB 28.494 28.494 31.581 -3.087 RESID 86 (M): H 8.489 8.489 8.294 0.195 RESID 87 (Q): N 116.394 116.394 119.824 -3.430 RESID 87 (Q): HA 4.449 4.449 4.527 -0.078 RESID 87 (Q): CA 53.404 53.404 55.431 -2.027 RESID 87 (Q): CB 30.964 30.964 31.201 -0.237 RESID 87 (Q): H 7.188 7.188 7.515 -0.327 RESID 88 (C): N 124.484 124.484 119.926 4.558 RESID 88 (C): HA 4.300 4.300 4.919 -0.619 RESID 88 (C): CA 57.101 57.101 54.872 2.229 RESID 88 (C): CB 31.117 31.117 27.905 3.212 RESID 88 (C): H 8.616 8.616 8.575 0.041 RESID 89 (P): HA 4.509 4.509 4.296 0.213 RESID 89 (P): CA 63.715 63.715 64.053 -0.338 RESID 89 (P): CB 31.717 31.717 31.855 -0.138 RESID 90 (I): N 123.484 123.484 117.649 5.835 RESID 90 (I): HA 3.783 3.783 3.678 0.105 RESID 90 (I): CA 62.878 62.878 64.358 -1.480 RESID 90 (I): CB 37.483 37.483 37.708 -0.224 RESID 90 (I): H 8.908 8.908 7.949 0.959 RESID 91 (C): N 120.890 120.890 113.677 7.213 RESID 91 (C): HA 4.517 4.517 4.333 0.184 RESID 91 (C): CA 60.891 60.891 58.432 2.459 RESID 91 (C): CB 31.244 31.244 29.513 1.731 RESID 91 (C): H 8.587 8.587 7.288 1.299 RESID 92 (Q): N 116.563 116.563 120.076 -3.513 RESID 92 (Q): HA 4.132 4.132 4.133 -0.001 RESID 92 (Q): CA 56.824 56.824 56.753 0.071 RESID 92 (Q): CB 27.216 27.216 29.428 -2.212 RESID 92 (Q): H 7.787 7.787 7.543 0.244 RESID 93 (A): N 125.273 125.273 124.156 1.117 RESID 93 (A): HA 4.561 4.561 4.194 0.367 RESID 93 (A): CA 50.862 50.862 50.439 0.423 RESID 93 (A): CB 18.415 18.415 18.409 0.006 RESID 93 (A): H 8.031 8.031 7.740 0.291 RESID 94 (P): HA 4.538 4.538 4.303 0.235 RESID 94 (P): CA 62.513 62.513 62.533 -0.020 RESID 94 (P): CB 31.684 31.684 32.141 -0.457 RESID 95 (W): N 121.986 121.986 123.009 -1.023 RESID 95 (W): HA 5.042 5.042 4.807 0.235 RESID 95 (W): CA 54.005 54.005 55.494 -1.489 RESID 95 (W): CB 28.846 28.846 29.032 -0.186 RESID 95 (W): H 8.012 8.012 8.209 -0.197 RESID 96 (P): CA 62.690 62.690 62.909 -0.219 RESID 96 (P): CB 31.770 31.770 32.140 -0.370 RESID 97 (L): N 122.075 122.075 124.048 -1.973 RESID 97 (L): HA 4.299 4.299 4.127 0.172 RESID 97 (L): CA 55.206 55.206 56.207 -1.001 RESID 97 (L): CB 42.046 42.046 41.960 0.086 RESID 97 (L): H 8.145 8.145 8.595 -0.450 RESID 98 (G): N 110.020 110.020 104.401 5.619 RESID 98 (G): CA 45.085 45.085 44.519 0.566 RESID 98 (G): H 8.444 8.444 7.743 0.701 RESID 99 (A): N 123.511 123.511 121.586 1.925 RESID 99 (A): HA 4.299 4.299 4.181 0.118 RESID 99 (A): CA 52.249 52.249 52.260 -0.011 RESID 99 (A): CB 18.936 18.936 18.345 0.591 RESID 99 (A): H 8.176 8.176 7.935 0.241 RESID 100 (D): N 119.098 119.098 121.213 -2.115 RESID 100 (D): HA 4.561 4.561 4.597 -0.036 RESID 100 (D): CA 53.912 53.912 54.505 -0.593 RESID 100 (D): CB 40.580 40.580 41.583 -1.003 RESID 100 (D): H 8.383 8.383 8.460 -0.077 RESID 101 (T): N 116.696 116.696 115.882 0.814 RESID 101 (T): HA 4.517 4.517 4.760 -0.243 RESID 101 (T): CA 59.551 59.551 60.019 -0.468 RESID 101 (T): CB 69.589 69.589 70.627 -1.038 RESID 101 (T): H 8.017 8.017 8.186 -0.169 RESID 102 (P): HA 4.336 4.336 4.371 -0.035 RESID 102 (P): CA 62.884 62.884 63.505 -0.621 RESID 102 (P): CB 31.767 31.767 32.018 -0.251 RESID 103 (A): N 125.184 125.184 121.933 3.251 RESID 103 (A): HA 4.285 4.285 4.568 -0.283 RESID 103 (A): CA 52.017 52.017 51.400 0.617 RESID 103 (A): CB 18.974 18.974 20.630 -1.656 RESID 103 (A): H 8.333 8.333 7.548 0.785 N HA C CA CB H RESID 51 (E): 0.381 -0.232 ----- 0.520 -1.366 -0.105 RESID 52 (F): -0.046 -0.157 ----- -0.134 -0.541 -0.244 RESID 53 (Q): 1.402 -0.384 ----- 0.444 -1.461 0.168 RESID 54 (F): -0.241 -0.019 ----- -0.976 -0.197 -0.630 RESID 55 (L): 0.049 -0.408 ----- 0.182 -1.298 -0.107 RESID 56 (R): -0.670 -0.042 ----- -0.882 -1.025 -0.440 RESID 57 (C): -3.268 -0.338 ----- -1.646 1.255 -0.174 RESID 58 (Q): -0.427 0.015 ----- -0.038 1.306 0.490 RESID 59 (Q): 3.280 0.333 ----- 0.035 0.465 0.967 RESID 60 (C): 3.445 0.150 ----- 1.109 2.095 1.171 RESID 61 (Q): -2.384 0.154 ----- 0.898 -2.097 -0.668 RESID 62 (A): 4.966 -0.089 ----- 1.685 -0.162 1.310 RESID 63 (E): -0.548 -0.074 ----- 0.438 -0.596 0.024 RESID 64 (A): -0.209 -0.109 ----- -0.810 -0.588 -0.024 RESID 65 (K): 0.212 -0.000 ----- -1.083 -0.255 -0.169 RESID 66 (C): -0.519 -0.114 ----- -1.937 ----- 1.116 RESID 67 (P): ----- -0.171 ----- 0.439 1.272 ----- RESID 68 (K): -1.728 -0.011 ----- -1.911 -0.506 0.557 RESID 69 (L): 1.952 -0.646 ----- 0.857 -2.098 -0.180 RESID 70 (L): 4.249 -0.266 ----- 0.808 0.256 0.521 RESID 71 (P): ----- -0.080 ----- -0.365 -0.355 ----- RESID 72 (C): -5.528 -0.172 ----- -1.098 3.799 -0.487 RESID 73 (L): -6.505 -0.048 ----- 0.783 -1.106 0.706 RESID 74 (H): 1.012 0.053 ----- 4.008 -2.221 -0.098 RESID 75 (T): 1.072 0.019 ----- -0.281 0.565 0.277 RESID 76 (L): 1.688 0.987 ----- -1.830 -1.129 0.186 RESID 77 (C): 3.017 -0.705 ----- 0.108 0.509 1.332 RESID 78 (S): -3.815 -0.054 ----- -0.323 -0.274 -0.033 RESID 79 (G): 2.452 ----- ----- -0.269 ----- -0.453 RESID 80 (C): 6.461 -0.185 ----- 1.327 1.170 1.286 RESID 81 (L): -2.453 -0.041 ----- -0.577 -0.558 -0.030 RESID 82 (E): 3.198 0.005 ----- 0.378 -0.625 -0.112 RESID 83 (A): -0.398 -0.064 ----- -0.005 -1.406 0.242 RESID 84 (S): -1.087 -0.207 ----- 1.164 0.458 -0.540 RESID 85 (G): 0.147 ----- ----- 1.534 ----- 0.011 RESID 86 (M): -8.722 -0.639 ----- 0.047 -3.087 0.195 RESID 87 (Q): -3.430 -0.078 ----- -2.027 -0.237 -0.327 RESID 88 (C): 4.558 -0.619 ----- 2.229 3.212 0.041 RESID 89 (P): ----- 0.213 ----- -0.338 -0.138 ----- RESID 90 (I): 5.835 0.105 ----- -1.480 -0.224 0.959 RESID 91 (C): 7.213 0.184 ----- 2.459 1.731 1.299 RESID 92 (Q): -3.513 -0.001 ----- 0.071 -2.212 0.244 RESID 93 (A): 1.117 0.367 ----- 0.423 0.006 0.291 RESID 94 (P): ----- 0.235 ----- -0.020 -0.457 ----- RESID 95 (W): -1.023 0.235 ----- -1.489 -0.186 -0.197 RESID 96 (P): ----- ----- ----- -0.219 -0.370 ----- RESID 97 (L): -1.973 0.172 ----- -1.001 0.086 -0.450 RESID 98 (G): 5.619 ----- ----- 0.566 ----- 0.701 RESID 99 (A): 1.925 0.118 ----- -0.011 0.591 0.241 RESID 100 (D): -2.115 -0.036 ----- -0.593 -1.003 -0.077 RESID 101 (T): 0.814 -0.243 ----- -0.468 -1.038 -0.169 RESID 102 (P): ----- -0.035 ----- -0.621 -0.251 ----- RESID 103 (A): 3.251 -0.283 ----- 0.617 -1.656 0.785 DATA CS_STAT_INFO N RMS: 3.318 ppm Count: 48 Average Difference: -0.341 +/- 3.335 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 56 Average Difference: 0.047 +/- 0.285 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: 1.148 ppm Count: 54 Average Difference: -0.022 +/- 1.159 ppm DATA CS_STAT_INFO CB RMS: 1.326 ppm Count: 50 Average Difference: 0.259 +/- 1.314 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 48 Average Difference: -0.194 +/- 0.560 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 50 (E): N 120.583 120.583 121.133 -0.550 RESID 50 (E): HA 4.168 4.168 4.385 -0.217 RESID 50 (E): CA 56.824 56.824 56.470 0.354 RESID 50 (E): CB 29.718 29.718 30.535 -0.817 RESID 50 (E): H 8.300 8.300 8.271 0.029 RESID 51 (E): N 121.142 121.142 122.298 -1.156 RESID 51 (E): HA 4.124 4.124 4.122 0.002 RESID 51 (E): CA 56.362 56.362 56.346 0.016 RESID 51 (E): CB 29.727 29.727 29.371 0.356 RESID 51 (E): H 8.140 8.140 8.854 -0.714 RESID 52 (F): N 120.500 120.500 117.955 2.545 RESID 52 (F): HA 4.515 4.515 4.967 -0.452 RESID 52 (F): CA 57.409 57.409 56.582 0.827 RESID 52 (F): CB 39.326 39.326 40.388 -1.062 RESID 52 (F): H 8.106 8.106 7.286 0.820 RESID 53 (Q): N 121.616 121.616 119.166 2.450 RESID 53 (Q): HA 4.212 4.212 4.643 -0.431 RESID 53 (Q): CA 55.345 55.345 56.157 -0.812 RESID 53 (Q): CB 29.357 29.357 30.853 -1.496 RESID 53 (Q): H 8.047 8.047 8.510 -0.463 RESID 54 (F): N 120.217 120.217 123.861 -3.644 RESID 54 (F): HA 4.648 4.648 4.950 -0.302 RESID 54 (F): CA 56.824 56.824 58.050 -1.226 RESID 54 (F): CB 39.522 39.522 41.127 -1.605 RESID 54 (F): H 7.956 7.956 8.870 -0.914 RESID 55 (L): N 123.391 123.391 123.768 -0.377 RESID 55 (L): HA 4.386 4.386 4.582 -0.196 RESID 55 (L): CA 54.421 54.421 55.193 -0.772 RESID 55 (L): CB 43.024 43.024 44.373 -1.349 RESID 55 (L): H 8.567 8.567 8.481 0.086 RESID 56 (R): N 120.442 120.442 122.128 -1.686 RESID 56 (R): HA 4.569 4.569 4.803 -0.234 RESID 56 (R): CA 54.553 54.553 54.942 -0.389 RESID 56 (R): CB 31.817 31.817 33.620 -1.803 RESID 56 (R): H 8.101 8.101 8.444 -0.343 RESID 57 (C): N 123.891 123.891 123.228 0.663 RESID 57 (C): HA 3.953 3.953 4.417 -0.464 RESID 57 (C): CA 59.135 59.135 59.382 -0.247 RESID 57 (C): CB 31.290 31.290 30.207 1.083 RESID 57 (C): H 8.828 8.828 8.489 0.339 RESID 58 (Q): N 128.172 128.172 127.159 1.013 RESID 58 (Q): HA 4.121 4.121 4.059 0.062 RESID 58 (Q): CA 58.528 58.528 58.202 0.326 RESID 58 (Q): CB 29.950 29.950 28.628 1.321 RESID 58 (Q): H 9.222 9.222 8.595 0.627 RESID 59 (Q): N 121.709 121.709 117.634 4.075 RESID 59 (Q): HA 4.589 4.589 4.296 0.293 RESID 59 (Q): CA 57.609 57.609 57.447 0.163 RESID 59 (Q): CB 29.717 29.717 29.293 0.424 RESID 59 (Q): H 9.200 9.200 8.080 1.120 RESID 60 (C): N 119.482 119.482 116.277 3.205 RESID 60 (C): HA 4.794 4.794 4.672 0.122 RESID 60 (C): CA 59.458 59.458 58.229 1.229 RESID 60 (C): CB 32.179 32.179 30.119 2.060 RESID 60 (C): H 8.566 8.566 7.351 1.215 RESID 61 (Q): N 115.153 115.153 119.151 -3.998 RESID 61 (Q): HA 4.153 4.153 4.059 0.094 RESID 61 (Q): CA 57.979 57.979 57.133 0.846 RESID 61 (Q): CB 25.342 25.342 27.034 -1.692 RESID 61 (Q): H 7.672 7.672 8.391 -0.719 RESID 62 (A): N 124.669 124.669 119.581 5.088 RESID 62 (A): HA 4.437 4.437 4.556 -0.119 RESID 62 (A): CA 52.064 52.064 51.081 0.983 RESID 62 (A): CB 20.822 20.822 21.059 -0.237 RESID 62 (A): H 8.728 8.728 7.420 1.308 RESID 63 (E): N 119.649 119.649 120.077 -0.428 RESID 63 (E): HA 4.037 4.037 4.086 -0.049 RESID 63 (E): CA 57.332 57.332 57.282 0.050 RESID 63 (E): CB 29.262 29.262 29.171 0.091 RESID 63 (E): H 8.523 8.523 8.542 -0.019 RESID 64 (A): N 128.762 128.762 127.985 0.777 RESID 64 (A): HA 4.386 4.386 4.402 -0.017 RESID 64 (A): CA 50.354 50.354 51.763 -1.409 RESID 64 (A): CB 18.335 18.335 19.864 -1.530 RESID 64 (A): H 8.581 8.581 8.073 0.508 RESID 65 (K): N 122.223 122.223 122.358 -0.135 RESID 65 (K): HA 4.081 4.081 4.044 0.037 RESID 65 (K): CA 57.055 57.055 58.455 -1.400 RESID 65 (K): CB 32.306 32.306 32.862 -0.556 RESID 65 (K): H 8.175 8.175 8.590 -0.415 RESID 66 (C): N 117.296 117.296 115.078 2.218 RESID 66 (C): HA 4.692 4.692 4.690 0.002 RESID 66 (C): CA 53.727 53.727 55.731 -2.004 RESID 66 (C): H 8.790 8.790 7.977 0.813 RESID 67 (P): HA 4.397 4.397 4.412 -0.015 RESID 67 (P): CA 62.829 62.829 62.800 0.029 RESID 67 (P): CB 31.785 31.785 30.386 1.399 RESID 68 (K): N 121.724 121.724 123.032 -1.308 RESID 68 (K): HA 4.285 4.285 4.458 -0.173 RESID 68 (K): CA 54.929 54.929 55.145 -0.216 RESID 68 (K): CB 33.327 33.327 33.646 -0.319 RESID 68 (K): H 8.662 8.662 8.210 0.452 RESID 69 (L): N 125.851 125.851 124.924 0.927 RESID 69 (L): HA 4.474 4.474 5.132 -0.658 RESID 69 (L): CA 54.454 54.454 53.312 1.142 RESID 69 (L): CB 41.720 41.720 44.731 -3.011 RESID 69 (L): H 8.320 8.320 8.464 -0.144 RESID 70 (L): N 128.488 128.488 122.714 5.774 RESID 70 (L): HA 4.648 4.648 4.937 -0.289 RESID 70 (L): CA 53.127 53.127 51.650 1.477 RESID 70 (L): CB 42.832 42.832 42.660 0.173 RESID 70 (L): H 8.677 8.677 8.272 0.405 RESID 71 (P): HA 4.276 4.276 4.339 -0.063 RESID 71 (P): CA 64.790 64.790 65.305 -0.515 RESID 71 (P): CB 31.460 31.460 31.840 -0.380 RESID 72 (C): N 112.135 112.135 117.585 -5.450 RESID 72 (C): HA 4.274 4.274 4.445 -0.171 RESID 72 (C): CA 57.194 57.194 58.113 -0.919 RESID 72 (C): CB 31.085 31.085 27.452 3.633 RESID 72 (C): H 7.204 7.204 7.668 -0.464 RESID 73 (L): N 114.341 114.341 121.170 -6.829 RESID 73 (L): HA 3.868 3.868 3.887 -0.019 RESID 73 (L): CA 56.500 56.500 55.718 0.782 RESID 73 (L): CB 37.671 37.671 38.757 -1.086 RESID 73 (L): H 8.043 8.043 7.358 0.685 RESID 74 (H): N 120.386 120.386 119.486 0.900 RESID 74 (H): HA 4.990 4.990 4.888 0.102 RESID 74 (H): CA 58.672 58.672 54.607 4.065 RESID 74 (H): CB 31.354 31.354 33.612 -2.258 RESID 74 (H): H 7.831 7.831 7.975 -0.144 RESID 75 (T): N 118.963 118.963 118.054 0.909 RESID 75 (T): HA 4.730 4.730 4.623 0.107 RESID 75 (T): CA 62.185 62.185 62.490 -0.305 RESID 75 (T): CB 69.640 69.640 68.987 0.653 RESID 75 (T): H 8.889 8.889 8.517 0.372 RESID 76 (L): N 128.330 128.330 126.807 1.523 RESID 76 (L): HA 5.933 5.933 4.861 1.072 RESID 76 (L): CA 51.509 51.509 53.760 -2.251 RESID 76 (L): CB 46.194 46.194 47.307 -1.113 RESID 76 (L): H 8.767 8.767 8.533 0.234 RESID 77 (C): N 119.360 119.360 116.387 2.973 RESID 77 (C): HA 4.732 4.732 5.474 -0.742 RESID 77 (C): CA 56.870 56.870 56.541 0.329 RESID 77 (C): CB 31.698 31.698 31.101 0.597 RESID 77 (C): H 9.510 9.510 8.185 1.325 RESID 78 (S): N 114.841 114.841 117.925 -3.084 RESID 78 (S): HA 4.037 4.037 4.026 0.011 RESID 78 (S): CA 61.756 61.756 62.574 -0.818 RESID 78 (S): CB 62.254 62.254 62.915 -0.661 RESID 78 (S): H 8.593 8.593 8.943 -0.350 RESID 79 (G): N 111.904 111.904 109.619 2.285 RESID 79 (G): CA 46.777 46.777 47.095 -0.318 RESID 79 (G): H 8.391 8.391 8.601 -0.210 RESID 80 (C): N 126.807 126.807 120.928 5.879 RESID 80 (C): HA 3.954 3.954 4.154 -0.200 RESID 80 (C): CA 65.189 65.189 63.452 1.737 RESID 80 (C): CB 28.846 28.846 27.378 1.468 RESID 80 (C): H 9.039 9.039 7.740 1.299 RESID 81 (L): N 120.440 120.440 122.769 -2.329 RESID 81 (L): HA 4.132 4.132 4.187 -0.055 RESID 81 (L): CA 57.443 57.443 58.065 -0.622 RESID 81 (L): CB 41.782 41.782 42.193 -0.411 RESID 81 (L): H 8.109 8.109 7.795 0.314 RESID 82 (E): N 120.149 120.149 117.688 2.461 RESID 82 (E): HA 4.037 4.037 4.000 0.037 RESID 82 (E): CA 59.319 59.319 58.869 0.450 RESID 82 (E): CB 28.927 28.927 29.314 -0.387 RESID 82 (E): H 8.432 8.432 8.417 0.015 RESID 83 (A): N 120.334 120.334 121.126 -0.792 RESID 83 (A): HA 4.299 4.299 4.350 -0.051 RESID 83 (A): CA 53.543 53.543 53.549 -0.006 RESID 83 (A): CB 18.334 18.334 19.212 -0.878 RESID 83 (A): H 7.715 7.715 7.751 -0.036 RESID 84 (S): N 112.368 112.368 114.091 -1.723 RESID 84 (S): HA 4.494 4.494 4.713 -0.219 RESID 84 (S): CA 58.210 58.210 57.972 0.238 RESID 84 (S): CB 63.837 63.837 63.123 0.714 RESID 84 (S): H 7.570 7.570 8.471 -0.901 RESID 85 (G): N 110.612 110.612 110.317 0.295 RESID 85 (G): CA 46.841 46.841 45.268 1.573 RESID 85 (G): H 7.955 7.955 7.707 0.248 RESID 86 (M): N 113.856 113.856 122.298 -8.442 RESID 86 (M): HA 3.804 3.804 4.460 -0.656 RESID 86 (M): CA 55.160 55.160 55.273 -0.113 RESID 86 (M): CB 28.494 28.494 32.176 -3.683 RESID 86 (M): H 8.489 8.489 8.307 0.182 RESID 87 (Q): N 116.394 116.394 118.907 -2.513 RESID 87 (Q): HA 4.449 4.449 4.578 -0.129 RESID 87 (Q): CA 53.404 53.404 54.516 -1.112 RESID 87 (Q): CB 30.964 30.964 32.021 -1.057 RESID 87 (Q): H 7.188 7.188 7.510 -0.322 RESID 88 (C): N 124.484 124.484 117.384 7.100 RESID 88 (C): HA 4.300 4.300 4.976 -0.676 RESID 88 (C): CA 57.101 57.101 55.301 1.800 RESID 88 (C): CB 31.117 31.117 29.488 1.629 RESID 88 (C): H 8.616 8.616 8.721 -0.105 RESID 89 (P): HA 4.509 4.509 4.354 0.155 RESID 89 (P): CA 63.715 63.715 64.424 -0.709 RESID 89 (P): CB 31.717 31.717 32.192 -0.475 RESID 90 (I): N 123.484 123.484 116.788 6.696 RESID 90 (I): HA 3.783 3.783 3.739 0.044 RESID 90 (I): CA 62.878 62.878 64.329 -1.452 RESID 90 (I): CB 37.483 37.483 37.631 -0.148 RESID 90 (I): H 8.908 8.908 8.111 0.797 RESID 91 (C): N 120.890 120.890 114.979 5.911 RESID 91 (C): HA 4.517 4.517 4.251 0.266 RESID 91 (C): CA 60.891 60.891 58.831 2.059 RESID 91 (C): CB 31.244 31.244 28.743 2.501 RESID 91 (C): H 8.587 8.587 7.534 1.053 RESID 92 (Q): N 116.563 116.563 120.937 -4.374 RESID 92 (Q): HA 4.132 4.132 4.156 -0.024 RESID 92 (Q): CA 56.824 56.824 57.250 -0.426 RESID 92 (Q): CB 27.216 27.216 28.795 -1.579 RESID 92 (Q): H 7.787 7.787 7.543 0.244 RESID 93 (A): N 125.273 125.273 123.184 2.089 RESID 93 (A): HA 4.561 4.561 4.462 0.099 RESID 93 (A): CA 50.862 50.862 50.397 0.465 RESID 93 (A): CB 18.415 18.415 18.739 -0.324 RESID 93 (A): H 8.031 8.031 7.515 0.516 RESID 94 (P): HA 4.538 4.538 4.482 0.056 RESID 94 (P): CA 62.513 62.513 63.186 -0.673 RESID 94 (P): CB 31.684 31.684 31.781 -0.097 RESID 95 (W): N 121.986 121.986 127.232 -5.246 RESID 95 (W): HA 5.042 5.042 4.907 0.135 RESID 95 (W): CA 54.005 54.005 55.252 -1.247 RESID 95 (W): CB 28.846 28.846 29.832 -0.987 RESID 95 (W): H 8.012 8.012 8.521 -0.509 RESID 96 (P): CA 62.690 62.690 62.731 -0.041 RESID 96 (P): CB 31.770 31.770 32.462 -0.692 RESID 97 (L): N 122.075 122.075 119.455 2.620 RESID 97 (L): HA 4.299 4.299 4.616 -0.317 RESID 97 (L): CA 55.206 55.206 54.732 0.474 RESID 97 (L): CB 42.046 42.046 43.355 -1.309 RESID 97 (L): H 8.145 8.145 7.947 0.198 RESID 98 (G): N 110.020 110.020 109.249 0.771 RESID 98 (G): CA 45.085 45.085 45.142 -0.057 RESID 98 (G): H 8.444 8.444 8.567 -0.123 RESID 99 (A): N 123.511 123.511 124.221 -0.710 RESID 99 (A): HA 4.299 4.299 4.451 -0.152 RESID 99 (A): CA 52.249 52.249 51.954 0.295 RESID 99 (A): CB 18.936 18.936 19.520 -0.584 RESID 99 (A): H 8.176 8.176 8.080 0.096 RESID 100 (D): N 119.098 119.098 119.018 0.080 RESID 100 (D): HA 4.561 4.561 4.701 -0.140 RESID 100 (D): CA 53.912 53.912 54.045 -0.134 RESID 100 (D): CB 40.580 40.580 41.770 -1.190 RESID 100 (D): H 8.383 8.383 8.354 0.029 RESID 101 (T): N 116.696 116.696 117.551 -0.855 RESID 101 (T): HA 4.517 4.517 4.771 -0.254 RESID 101 (T): CA 59.551 59.551 58.902 0.649 RESID 101 (T): CB 69.589 69.589 68.702 0.887 RESID 101 (T): H 8.017 8.017 8.313 -0.296 RESID 102 (P): HA 4.336 4.336 4.486 -0.150 RESID 102 (P): CA 62.884 62.884 63.515 -0.631 RESID 102 (P): CB 31.767 31.767 32.226 -0.459 RESID 103 (A): N 125.184 125.184 122.415 2.769 RESID 103 (A): HA 4.285 4.285 4.445 -0.160 RESID 103 (A): CA 52.017 52.017 51.504 0.513 RESID 103 (A): CB 18.974 18.974 20.073 -1.099 RESID 103 (A): H 8.333 8.333 7.897 0.436 N HA C CA CB H RESID 51 (E): -1.156 0.002 ----- 0.016 0.356 -0.714 RESID 52 (F): 2.545 -0.452 ----- 0.827 -1.062 0.820 RESID 53 (Q): 2.450 -0.431 ----- -0.812 -1.496 -0.463 RESID 54 (F): -3.644 -0.302 ----- -1.226 -1.605 -0.914 RESID 55 (L): -0.377 -0.196 ----- -0.772 -1.349 0.086 RESID 56 (R): -1.686 -0.234 ----- -0.389 -1.803 -0.343 RESID 57 (C): 0.663 -0.464 ----- -0.247 1.083 0.339 RESID 58 (Q): 1.013 0.062 ----- 0.326 1.321 0.627 RESID 59 (Q): 4.075 0.293 ----- 0.163 0.424 1.120 RESID 60 (C): 3.205 0.122 ----- 1.229 2.060 1.215 RESID 61 (Q): -3.998 0.094 ----- 0.846 -1.692 -0.719 RESID 62 (A): 5.088 -0.119 ----- 0.983 -0.237 1.308 RESID 63 (E): -0.428 -0.049 ----- 0.050 0.091 -0.019 RESID 64 (A): 0.777 -0.017 ----- -1.409 -1.530 0.508 RESID 65 (K): -0.135 0.037 ----- -1.400 -0.556 -0.415 RESID 66 (C): 2.218 0.002 ----- -2.004 ----- 0.813 RESID 67 (P): ----- -0.015 ----- 0.029 1.399 ----- RESID 68 (K): -1.308 -0.173 ----- -0.216 -0.319 0.452 RESID 69 (L): 0.927 -0.658 ----- 1.142 -3.011 -0.144 RESID 70 (L): 5.774 -0.289 ----- 1.477 0.173 0.405 RESID 71 (P): ----- -0.063 ----- -0.515 -0.380 ----- RESID 72 (C): -5.450 -0.171 ----- -0.919 3.633 -0.464 RESID 73 (L): -6.829 -0.019 ----- 0.782 -1.086 0.685 RESID 74 (H): 0.900 0.102 ----- 4.065 -2.258 -0.144 RESID 75 (T): 0.909 0.107 ----- -0.305 0.653 0.372 RESID 76 (L): 1.523 1.072 ----- -2.251 -1.113 0.234 RESID 77 (C): 2.973 -0.742 ----- 0.329 0.597 1.325 RESID 78 (S): -3.084 0.011 ----- -0.818 -0.661 -0.350 RESID 79 (G): 2.285 ----- ----- -0.318 ----- -0.210 RESID 80 (C): 5.879 -0.200 ----- 1.737 1.468 1.299 RESID 81 (L): -2.329 -0.055 ----- -0.622 -0.411 0.314 RESID 82 (E): 2.461 0.037 ----- 0.450 -0.387 0.015 RESID 83 (A): -0.792 -0.051 ----- -0.006 -0.878 -0.036 RESID 84 (S): -1.723 -0.219 ----- 0.238 0.714 -0.901 RESID 85 (G): 0.295 ----- ----- 1.573 ----- 0.248 RESID 86 (M): -8.442 -0.656 ----- -0.113 -3.683 0.182 RESID 87 (Q): -2.513 -0.129 ----- -1.112 -1.057 -0.322 RESID 88 (C): 7.100 -0.676 ----- 1.800 1.629 -0.105 RESID 89 (P): ----- 0.155 ----- -0.709 -0.475 ----- RESID 90 (I): 6.696 0.044 ----- -1.452 -0.148 0.797 RESID 91 (C): 5.911 0.266 ----- 2.059 2.501 1.053 RESID 92 (Q): -4.374 -0.024 ----- -0.426 -1.579 0.244 RESID 93 (A): 2.089 0.099 ----- 0.465 -0.324 0.516 RESID 94 (P): ----- 0.056 ----- -0.673 -0.097 ----- RESID 95 (W): -5.246 0.135 ----- -1.247 -0.987 -0.509 RESID 96 (P): ----- ----- ----- -0.041 -0.692 ----- RESID 97 (L): 2.620 -0.317 ----- 0.474 -1.309 0.198 RESID 98 (G): 0.771 ----- ----- -0.057 ----- -0.123 RESID 99 (A): -0.710 -0.152 ----- 0.295 -0.584 0.096 RESID 100 (D): 0.080 -0.140 ----- -0.134 -1.190 0.029 RESID 101 (T): -0.855 -0.254 ----- 0.649 0.887 -0.296 RESID 102 (P): ----- -0.150 ----- -0.631 -0.459 ----- RESID 103 (A): 2.769 -0.160 ----- 0.513 -1.099 0.436 DATA CS_STAT_INFO N RMS: 3.449 ppm Count: 48 Average Difference: -0.383 +/- 3.464 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 56 Average Difference: 0.065 +/- 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: 1.090 ppm Count: 54 Average Difference: -0.038 +/- 1.100 ppm DATA CS_STAT_INFO CB RMS: 1.381 ppm Count: 50 Average Difference: 0.347 +/- 1.350 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 48 Average Difference: -0.179 +/- 0.585 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 50 (E): N 120.583 120.583 120.957 -0.374 RESID 50 (E): HA 4.168 4.168 4.546 -0.378 RESID 50 (E): CA 56.824 56.824 56.722 0.102 RESID 50 (E): CB 29.718 29.718 30.254 -0.536 RESID 50 (E): H 8.300 8.300 8.748 -0.448 RESID 51 (E): N 121.142 121.142 123.313 -2.171 RESID 51 (E): HA 4.124 4.124 4.092 0.032 RESID 51 (E): CA 56.362 56.362 56.110 0.252 RESID 51 (E): CB 29.727 29.727 30.135 -0.408 RESID 51 (E): H 8.140 8.140 8.697 -0.557 RESID 52 (F): N 120.500 120.500 119.001 1.499 RESID 52 (F): HA 4.515 4.515 4.848 -0.333 RESID 52 (F): CA 57.409 57.409 57.372 0.037 RESID 52 (F): CB 39.326 39.326 40.430 -1.104 RESID 52 (F): H 8.106 8.106 7.805 0.301 RESID 53 (Q): N 121.616 121.616 122.888 -1.272 RESID 53 (Q): HA 4.212 4.212 4.623 -0.411 RESID 53 (Q): CA 55.345 55.345 56.172 -0.827 RESID 53 (Q): CB 29.357 29.357 29.915 -0.557 RESID 53 (Q): H 8.047 8.047 8.700 -0.653 RESID 54 (F): N 120.217 120.217 124.892 -4.675 RESID 54 (F): HA 4.648 4.648 4.595 0.053 RESID 54 (F): CA 56.824 56.824 58.187 -1.363 RESID 54 (F): CB 39.522 39.522 39.728 -0.206 RESID 54 (F): H 7.956 7.956 8.645 -0.689 RESID 55 (L): N 123.391 123.391 123.520 -0.129 RESID 55 (L): HA 4.386 4.386 4.641 -0.255 RESID 55 (L): CA 54.421 54.421 54.375 0.046 RESID 55 (L): CB 43.024 43.024 44.849 -1.825 RESID 55 (L): H 8.567 8.567 7.595 0.972 RESID 56 (R): N 120.442 120.442 123.849 -3.407 RESID 56 (R): HA 4.569 4.569 4.487 0.082 RESID 56 (R): CA 54.553 54.553 55.313 -0.760 RESID 56 (R): CB 31.817 31.817 32.134 -0.317 RESID 56 (R): H 8.101 8.101 8.238 -0.137 RESID 57 (C): N 123.891 123.891 126.174 -2.283 RESID 57 (C): HA 3.953 3.953 4.188 -0.235 RESID 57 (C): CA 59.135 59.135 60.083 -0.948 RESID 57 (C): CB 31.290 31.290 29.704 1.586 RESID 57 (C): H 8.828 8.828 8.574 0.254 RESID 58 (Q): N 128.172 128.172 128.897 -0.725 RESID 58 (Q): HA 4.121 4.121 4.144 -0.023 RESID 58 (Q): CA 58.528 58.528 58.377 0.151 RESID 58 (Q): CB 29.950 29.950 28.620 1.330 RESID 58 (Q): H 9.222 9.222 8.709 0.513 RESID 59 (Q): N 121.709 121.709 117.657 4.052 RESID 59 (Q): HA 4.589 4.589 4.327 0.262 RESID 59 (Q): CA 57.609 57.609 57.459 0.150 RESID 59 (Q): CB 29.717 29.717 29.298 0.419 RESID 59 (Q): H 9.200 9.200 8.118 1.082 RESID 60 (C): N 119.482 119.482 118.289 1.193 RESID 60 (C): HA 4.794 4.794 4.641 0.153 RESID 60 (C): CA 59.458 59.458 58.709 0.749 RESID 60 (C): CB 32.179 32.179 29.143 3.036 RESID 60 (C): H 8.566 8.566 7.440 1.126 RESID 61 (Q): N 115.153 115.153 116.841 -1.688 RESID 61 (Q): HA 4.153 4.153 3.954 0.199 RESID 61 (Q): CA 57.979 57.979 56.856 1.123 RESID 61 (Q): CB 25.342 25.342 25.511 -0.169 RESID 61 (Q): H 7.672 7.672 8.320 -0.648 RESID 62 (A): N 124.669 124.669 122.158 2.511 RESID 62 (A): HA 4.437 4.437 4.356 0.081 RESID 62 (A): CA 52.064 52.064 51.414 0.650 RESID 62 (A): CB 20.822 20.822 20.711 0.111 RESID 62 (A): H 8.728 8.728 7.698 1.030 RESID 63 (E): N 119.649 119.649 119.805 -0.156 RESID 63 (E): HA 4.037 4.037 4.035 0.002 RESID 63 (E): CA 57.332 57.332 56.939 0.393 RESID 63 (E): CB 29.262 29.262 29.826 -0.564 RESID 63 (E): H 8.523 8.523 8.420 0.103 RESID 64 (A): N 128.762 128.762 127.292 1.470 RESID 64 (A): HA 4.386 4.386 4.238 0.148 RESID 64 (A): CA 50.354 50.354 52.004 -1.650 RESID 64 (A): CB 18.335 18.335 19.506 -1.171 RESID 64 (A): H 8.581 8.581 8.209 0.372 RESID 65 (K): N 122.223 122.223 122.766 -0.543 RESID 65 (K): HA 4.081 4.081 4.026 0.055 RESID 65 (K): CA 57.055 57.055 58.094 -1.039 RESID 65 (K): CB 32.306 32.306 32.789 -0.483 RESID 65 (K): H 8.175 8.175 8.523 -0.348 RESID 66 (C): N 117.296 117.296 116.642 0.654 RESID 66 (C): HA 4.692 4.692 4.760 -0.068 RESID 66 (C): CA 53.727 53.727 55.122 -1.395 RESID 66 (C): H 8.790 8.790 7.997 0.793 RESID 67 (P): HA 4.397 4.397 4.407 -0.010 RESID 67 (P): CA 62.829 62.829 62.919 -0.090 RESID 67 (P): CB 31.785 31.785 30.883 0.902 RESID 68 (K): N 121.724 121.724 125.717 -3.993 RESID 68 (K): HA 4.285 4.285 4.662 -0.377 RESID 68 (K): CA 54.929 54.929 55.229 -0.300 RESID 68 (K): CB 33.327 33.327 35.057 -1.730 RESID 68 (K): H 8.662 8.662 8.031 0.631 RESID 69 (L): N 125.851 125.851 125.637 0.214 RESID 69 (L): HA 4.474 4.474 5.067 -0.593 RESID 69 (L): CA 54.454 54.454 54.323 0.131 RESID 69 (L): CB 41.720 41.720 43.668 -1.948 RESID 69 (L): H 8.320 8.320 8.567 -0.247 RESID 70 (L): N 128.488 128.488 124.465 4.023 RESID 70 (L): HA 4.648 4.648 4.903 -0.255 RESID 70 (L): CA 53.127 53.127 52.318 0.809 RESID 70 (L): CB 42.832 42.832 43.419 -0.587 RESID 70 (L): H 8.677 8.677 8.189 0.488 RESID 71 (P): HA 4.276 4.276 4.311 -0.035 RESID 71 (P): CA 64.790 64.790 65.143 -0.353 RESID 71 (P): CB 31.460 31.460 31.573 -0.113 RESID 72 (C): N 112.135 112.135 117.490 -5.355 RESID 72 (C): HA 4.274 4.274 4.529 -0.255 RESID 72 (C): CA 57.194 57.194 57.627 -0.433 RESID 72 (C): CB 31.085 31.085 26.854 4.231 RESID 72 (C): H 7.204 7.204 7.717 -0.513 RESID 73 (L): N 114.341 114.341 117.497 -3.156 RESID 73 (L): HA 3.868 3.868 3.967 -0.099 RESID 73 (L): CA 56.500 56.500 55.690 0.810 RESID 73 (L): CB 37.671 37.671 39.251 -1.580 RESID 73 (L): H 8.043 8.043 7.614 0.429 RESID 74 (H): N 120.386 120.386 115.452 4.934 RESID 74 (H): HA 4.990 4.990 4.805 0.185 RESID 74 (H): CA 58.672 58.672 55.214 3.458 RESID 74 (H): CB 31.354 31.354 32.015 -0.661 RESID 74 (H): H 7.831 7.831 7.698 0.133 RESID 75 (T): N 118.963 118.963 118.673 0.290 RESID 75 (T): HA 4.730 4.730 4.737 -0.007 RESID 75 (T): CA 62.185 62.185 62.095 0.090 RESID 75 (T): CB 69.640 69.640 69.475 0.165 RESID 75 (T): H 8.889 8.889 8.464 0.425 RESID 76 (L): N 128.330 128.330 126.889 1.441 RESID 76 (L): HA 5.933 5.933 4.843 1.090 RESID 76 (L): CA 51.509 51.509 53.404 -1.895 RESID 76 (L): CB 46.194 46.194 47.353 -1.159 RESID 76 (L): H 8.767 8.767 8.518 0.249 RESID 77 (C): N 119.360 119.360 116.028 3.332 RESID 77 (C): HA 4.732 4.732 5.445 -0.713 RESID 77 (C): CA 56.870 56.870 56.665 0.205 RESID 77 (C): CB 31.698 31.698 30.915 0.783 RESID 77 (C): H 9.510 9.510 8.206 1.304 RESID 78 (S): N 114.841 114.841 116.552 -1.711 RESID 78 (S): HA 4.037 4.037 4.091 -0.054 RESID 78 (S): CA 61.756 61.756 61.671 0.085 RESID 78 (S): CB 62.254 62.254 62.326 -0.072 RESID 78 (S): H 8.593 8.593 8.861 -0.268 RESID 79 (G): N 111.904 111.904 109.336 2.568 RESID 79 (G): CA 46.777 46.777 47.041 -0.264 RESID 79 (G): H 8.391 8.391 8.824 -0.433 RESID 80 (C): N 126.807 126.807 120.545 6.262 RESID 80 (C): HA 3.954 3.954 4.188 -0.234 RESID 80 (C): CA 65.189 65.189 63.430 1.759 RESID 80 (C): CB 28.846 28.846 27.424 1.422 RESID 80 (C): H 9.039 9.039 7.331 1.708 RESID 81 (L): N 120.440 120.440 122.795 -2.355 RESID 81 (L): HA 4.132 4.132 4.149 -0.017 RESID 81 (L): CA 57.443 57.443 58.127 -0.684 RESID 81 (L): CB 41.782 41.782 42.172 -0.390 RESID 81 (L): H 8.109 8.109 7.903 0.206 RESID 82 (E): N 120.149 120.149 116.340 3.809 RESID 82 (E): HA 4.037 4.037 4.084 -0.047 RESID 82 (E): CA 59.319 59.319 58.743 0.576 RESID 82 (E): CB 28.927 28.927 29.664 -0.737 RESID 82 (E): H 8.432 8.432 8.423 0.009 RESID 83 (A): N 120.334 120.334 121.425 -1.091 RESID 83 (A): HA 4.299 4.299 4.369 -0.070 RESID 83 (A): CA 53.543 53.543 53.789 -0.246 RESID 83 (A): CB 18.334 18.334 19.674 -1.340 RESID 83 (A): H 7.715 7.715 7.435 0.280 RESID 84 (S): N 112.368 112.368 113.676 -1.308 RESID 84 (S): HA 4.494 4.494 4.670 -0.176 RESID 84 (S): CA 58.210 58.210 57.525 0.685 RESID 84 (S): CB 63.837 63.837 63.476 0.361 RESID 84 (S): H 7.570 7.570 8.441 -0.871 RESID 85 (G): N 110.612 110.612 110.449 0.163 RESID 85 (G): CA 46.841 46.841 45.368 1.473 RESID 85 (G): H 7.955 7.955 7.430 0.525 RESID 86 (M): N 113.856 113.856 118.686 -4.830 RESID 86 (M): HA 3.804 3.804 4.512 -0.708 RESID 86 (M): CA 55.160 55.160 55.552 -0.392 RESID 86 (M): CB 28.494 28.494 32.277 -3.783 RESID 86 (M): H 8.489 8.489 8.169 0.320 RESID 87 (Q): N 116.394 116.394 120.112 -3.718 RESID 87 (Q): HA 4.449 4.449 4.453 -0.004 RESID 87 (Q): CA 53.404 53.404 55.733 -2.329 RESID 87 (Q): CB 30.964 30.964 31.526 -0.562 RESID 87 (Q): H 7.188 7.188 7.363 -0.175 RESID 88 (C): N 124.484 124.484 121.716 2.768 RESID 88 (C): HA 4.300 4.300 4.764 -0.464 RESID 88 (C): CA 57.101 57.101 54.535 2.566 RESID 88 (C): CB 31.117 31.117 28.247 2.870 RESID 88 (C): H 8.616 8.616 8.499 0.117 RESID 89 (P): HA 4.509 4.509 4.356 0.153 RESID 89 (P): CA 63.715 63.715 64.614 -0.899 RESID 89 (P): CB 31.717 31.717 31.916 -0.199 RESID 90 (I): N 123.484 123.484 118.554 4.930 RESID 90 (I): HA 3.783 3.783 3.810 -0.027 RESID 90 (I): CA 62.878 62.878 64.157 -1.279 RESID 90 (I): CB 37.483 37.483 37.966 -0.483 RESID 90 (I): H 8.908 8.908 7.910 0.998 RESID 91 (C): N 120.890 120.890 115.048 5.842 RESID 91 (C): HA 4.517 4.517 4.237 0.280 RESID 91 (C): CA 60.891 60.891 58.990 1.901 RESID 91 (C): CB 31.244 31.244 26.959 4.285 RESID 91 (C): H 8.587 8.587 7.720 0.867 RESID 92 (Q): N 116.563 116.563 118.677 -2.114 RESID 92 (Q): HA 4.132 4.132 4.239 -0.107 RESID 92 (Q): CA 56.824 56.824 56.890 -0.066 RESID 92 (Q): CB 27.216 27.216 29.403 -2.187 RESID 92 (Q): H 7.787 7.787 7.264 0.523 RESID 93 (A): N 125.273 125.273 123.962 1.311 RESID 93 (A): HA 4.561 4.561 4.286 0.275 RESID 93 (A): CA 50.862 50.862 51.108 -0.246 RESID 93 (A): CB 18.415 18.415 18.855 -0.440 RESID 93 (A): H 8.031 8.031 7.438 0.593 RESID 94 (P): HA 4.538 4.538 4.460 0.078 RESID 94 (P): CA 62.513 62.513 63.005 -0.492 RESID 94 (P): CB 31.684 31.684 31.738 -0.055 RESID 95 (W): N 121.986 121.986 126.644 -4.658 RESID 95 (W): HA 5.042 5.042 4.899 0.143 RESID 95 (W): CA 54.005 54.005 54.562 -0.557 RESID 95 (W): CB 28.846 28.846 30.856 -2.010 RESID 95 (W): H 8.012 8.012 8.484 -0.472 RESID 96 (P): CA 62.690 62.690 62.632 0.058 RESID 96 (P): CB 31.770 31.770 31.142 0.628 RESID 97 (L): N 122.075 122.075 124.604 -2.529 RESID 97 (L): HA 4.299 4.299 4.109 0.190 RESID 97 (L): CA 55.206 55.206 55.644 -0.438 RESID 97 (L): CB 42.046 42.046 42.161 -0.115 RESID 97 (L): H 8.145 8.145 8.092 0.053 RESID 98 (G): N 110.020 110.020 110.691 -0.671 RESID 98 (G): CA 45.085 45.085 45.697 -0.612 RESID 98 (G): H 8.444 8.444 8.671 -0.228 RESID 99 (A): N 123.511 123.511 122.288 1.223 RESID 99 (A): HA 4.299 4.299 4.500 -0.201 RESID 99 (A): CA 52.249 52.249 52.398 -0.149 RESID 99 (A): CB 18.936 18.936 19.645 -0.709 RESID 99 (A): H 8.176 8.176 8.207 -0.031 RESID 100 (D): N 119.098 119.098 121.005 -1.907 RESID 100 (D): HA 4.561 4.561 4.748 -0.187 RESID 100 (D): CA 53.912 53.912 53.667 0.245 RESID 100 (D): CB 40.580 40.580 41.808 -1.228 RESID 100 (D): H 8.383 8.383 8.202 0.181 RESID 101 (T): N 116.696 116.696 120.804 -4.108 RESID 101 (T): HA 4.517 4.517 4.621 -0.104 RESID 101 (T): CA 59.551 59.551 60.084 -0.533 RESID 101 (T): CB 69.589 69.589 68.059 1.530 RESID 101 (T): H 8.017 8.017 8.166 -0.149 RESID 102 (P): HA 4.336 4.336 4.451 -0.115 RESID 102 (P): CA 62.884 62.884 62.475 0.409 RESID 102 (P): CB 31.767 31.767 32.382 -0.615 RESID 103 (A): N 125.184 125.184 122.307 2.877 RESID 103 (A): HA 4.285 4.285 4.719 -0.434 RESID 103 (A): CA 52.017 52.017 51.738 0.279 RESID 103 (A): CB 18.974 18.974 20.529 -1.555 RESID 103 (A): H 8.333 8.333 8.084 0.249 N HA C CA CB H RESID 51 (E): -2.171 0.032 ----- 0.252 -0.408 -0.557 RESID 52 (F): 1.499 -0.333 ----- 0.037 -1.104 0.301 RESID 53 (Q): -1.272 -0.411 ----- -0.827 -0.557 -0.653 RESID 54 (F): -4.675 0.053 ----- -1.363 -0.206 -0.689 RESID 55 (L): -0.129 -0.255 ----- 0.046 -1.825 0.972 RESID 56 (R): -3.407 0.082 ----- -0.760 -0.317 -0.137 RESID 57 (C): -2.283 -0.235 ----- -0.948 1.586 0.254 RESID 58 (Q): -0.725 -0.023 ----- 0.151 1.330 0.513 RESID 59 (Q): 4.052 0.262 ----- 0.150 0.419 1.082 RESID 60 (C): 1.193 0.153 ----- 0.749 3.036 1.126 RESID 61 (Q): -1.688 0.199 ----- 1.123 -0.169 -0.648 RESID 62 (A): 2.511 0.081 ----- 0.650 0.111 1.030 RESID 63 (E): -0.156 0.002 ----- 0.393 -0.564 0.103 RESID 64 (A): 1.470 0.148 ----- -1.650 -1.171 0.372 RESID 65 (K): -0.543 0.055 ----- -1.039 -0.483 -0.348 RESID 66 (C): 0.654 -0.068 ----- -1.395 ----- 0.793 RESID 67 (P): ----- -0.010 ----- -0.090 0.902 ----- RESID 68 (K): -3.993 -0.377 ----- -0.300 -1.730 0.631 RESID 69 (L): 0.214 -0.593 ----- 0.131 -1.948 -0.247 RESID 70 (L): 4.023 -0.255 ----- 0.809 -0.587 0.488 RESID 71 (P): ----- -0.035 ----- -0.353 -0.113 ----- RESID 72 (C): -5.355 -0.255 ----- -0.433 4.231 -0.513 RESID 73 (L): -3.156 -0.099 ----- 0.810 -1.580 0.429 RESID 74 (H): 4.934 0.185 ----- 3.458 -0.661 0.133 RESID 75 (T): 0.290 -0.007 ----- 0.090 0.165 0.425 RESID 76 (L): 1.441 1.090 ----- -1.895 -1.159 0.249 RESID 77 (C): 3.332 -0.713 ----- 0.205 0.783 1.304 RESID 78 (S): -1.711 -0.054 ----- 0.085 -0.072 -0.268 RESID 79 (G): 2.568 ----- ----- -0.264 ----- -0.433 RESID 80 (C): 6.262 -0.234 ----- 1.759 1.422 1.708 RESID 81 (L): -2.355 -0.017 ----- -0.684 -0.390 0.206 RESID 82 (E): 3.809 -0.047 ----- 0.576 -0.737 0.009 RESID 83 (A): -1.091 -0.070 ----- -0.246 -1.340 0.280 RESID 84 (S): -1.308 -0.176 ----- 0.685 0.361 -0.871 RESID 85 (G): 0.163 ----- ----- 1.473 ----- 0.525 RESID 86 (M): -4.830 -0.708 ----- -0.392 -3.783 0.320 RESID 87 (Q): -3.718 -0.004 ----- -2.329 -0.562 -0.175 RESID 88 (C): 2.768 -0.464 ----- 2.566 2.870 0.117 RESID 89 (P): ----- 0.153 ----- -0.899 -0.199 ----- RESID 90 (I): 4.930 -0.027 ----- -1.279 -0.483 0.998 RESID 91 (C): 5.842 0.280 ----- 1.901 4.285 0.867 RESID 92 (Q): -2.114 -0.107 ----- -0.066 -2.187 0.523 RESID 93 (A): 1.311 0.275 ----- -0.246 -0.440 0.593 RESID 94 (P): ----- 0.078 ----- -0.492 -0.055 ----- RESID 95 (W): -4.658 0.143 ----- -0.557 -2.010 -0.472 RESID 96 (P): ----- ----- ----- 0.058 0.628 ----- RESID 97 (L): -2.529 0.190 ----- -0.438 -0.115 0.053 RESID 98 (G): -0.671 ----- ----- -0.612 ----- -0.228 RESID 99 (A): 1.223 -0.201 ----- -0.149 -0.709 -0.031 RESID 100 (D): -1.907 -0.187 ----- 0.245 -1.228 0.181 RESID 101 (T): -4.108 -0.104 ----- -0.533 1.530 -0.149 RESID 102 (P): ----- -0.115 ----- 0.409 -0.615 ----- RESID 103 (A): 2.877 -0.434 ----- 0.279 -1.555 0.249 DATA CS_STAT_INFO N RMS: 2.980 ppm Count: 48 Average Difference: 0.074 +/- 3.011 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 56 Average Difference: 0.060 +/- 0.302 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: 1.021 ppm Count: 54 Average Difference: 0.019 +/- 1.031 ppm DATA CS_STAT_INFO CB RMS: 1.514 ppm Count: 50 Average Difference: 0.159 +/- 1.521 ppm DATA CS_STAT_INFO HN RMS: 0.612 ppm Count: 48 Average Difference: -0.208 +/- 0.582 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 50 (E): N 120.583 120.583 121.050 -0.467 RESID 50 (E): HA 4.168 4.168 4.639 -0.471 RESID 50 (E): CA 56.824 56.824 56.472 0.352 RESID 50 (E): CB 29.718 29.718 30.723 -1.005 RESID 50 (E): H 8.300 8.300 8.744 -0.444 RESID 51 (E): N 121.142 121.142 121.703 -0.561 RESID 51 (E): HA 4.124 4.124 4.370 -0.246 RESID 51 (E): CA 56.362 56.362 56.700 -0.338 RESID 51 (E): CB 29.727 29.727 30.372 -0.645 RESID 51 (E): H 8.140 8.140 8.794 -0.654 RESID 52 (F): N 120.500 120.500 121.469 -0.969 RESID 52 (F): HA 4.515 4.515 4.817 -0.302 RESID 52 (F): CA 57.409 57.409 56.716 0.693 RESID 52 (F): CB 39.326 39.326 38.158 1.168 RESID 52 (F): H 8.106 8.106 8.093 0.013 RESID 53 (Q): N 121.616 121.616 121.090 0.526 RESID 53 (Q): HA 4.212 4.212 4.490 -0.278 RESID 53 (Q): CA 55.345 55.345 55.280 0.065 RESID 53 (Q): CB 29.357 29.357 30.098 -0.741 RESID 53 (Q): H 8.047 8.047 8.132 -0.085 RESID 54 (F): N 120.217 120.217 118.891 1.326 RESID 54 (F): HA 4.648 4.648 4.617 0.031 RESID 54 (F): CA 56.824 56.824 58.724 -1.900 RESID 54 (F): CB 39.522 39.522 39.592 -0.070 RESID 54 (F): H 7.956 7.956 8.538 -0.582 RESID 55 (L): N 123.391 123.391 123.821 -0.430 RESID 55 (L): HA 4.386 4.386 4.827 -0.441 RESID 55 (L): CA 54.421 54.421 53.852 0.569 RESID 55 (L): CB 43.024 43.024 44.593 -1.569 RESID 55 (L): H 8.567 8.567 8.527 0.040 RESID 56 (R): N 120.442 120.442 120.798 -0.356 RESID 56 (R): HA 4.569 4.569 4.697 -0.128 RESID 56 (R): CA 54.553 54.553 54.749 -0.196 RESID 56 (R): CB 31.817 31.817 32.536 -0.719 RESID 56 (R): H 8.101 8.101 8.492 -0.391 RESID 57 (C): N 123.891 123.891 126.504 -2.613 RESID 57 (C): HA 3.953 3.953 4.222 -0.269 RESID 57 (C): CA 59.135 59.135 60.641 -1.506 RESID 57 (C): CB 31.290 31.290 29.644 1.646 RESID 57 (C): H 8.828 8.828 8.563 0.265 RESID 58 (Q): N 128.172 128.172 128.030 0.142 RESID 58 (Q): HA 4.121 4.121 4.106 0.015 RESID 58 (Q): CA 58.528 58.528 58.167 0.361 RESID 58 (Q): CB 29.950 29.950 28.370 1.580 RESID 58 (Q): H 9.222 9.222 8.626 0.596 RESID 59 (Q): N 121.709 121.709 117.382 4.327 RESID 59 (Q): HA 4.589 4.589 4.341 0.248 RESID 59 (Q): CA 57.609 57.609 57.142 0.467 RESID 59 (Q): CB 29.717 29.717 29.076 0.641 RESID 59 (Q): H 9.200 9.200 8.142 1.058 RESID 60 (C): N 119.482 119.482 116.526 2.956 RESID 60 (C): HA 4.794 4.794 4.657 0.137 RESID 60 (C): CA 59.458 59.458 58.545 0.913 RESID 60 (C): CB 32.179 32.179 29.874 2.305 RESID 60 (C): H 8.566 8.566 7.475 1.091 RESID 61 (Q): N 115.153 115.153 119.415 -4.262 RESID 61 (Q): HA 4.153 4.153 3.986 0.167 RESID 61 (Q): CA 57.979 57.979 56.883 1.096 RESID 61 (Q): CB 25.342 25.342 27.183 -1.841 RESID 61 (Q): H 7.672 7.672 8.348 -0.676 RESID 62 (A): N 124.669 124.669 118.860 5.809 RESID 62 (A): HA 4.437 4.437 4.545 -0.108 RESID 62 (A): CA 52.064 52.064 51.252 0.812 RESID 62 (A): CB 20.822 20.822 21.464 -0.642 RESID 62 (A): H 8.728 8.728 7.473 1.255 RESID 63 (E): N 119.649 119.649 120.008 -0.359 RESID 63 (E): HA 4.037 4.037 4.078 -0.041 RESID 63 (E): CA 57.332 57.332 56.953 0.379 RESID 63 (E): CB 29.262 29.262 29.346 -0.084 RESID 63 (E): H 8.523 8.523 8.483 0.040 RESID 64 (A): N 128.762 128.762 128.079 0.683 RESID 64 (A): HA 4.386 4.386 4.313 0.073 RESID 64 (A): CA 50.354 50.354 52.172 -1.819 RESID 64 (A): CB 18.335 18.335 19.669 -1.334 RESID 64 (A): H 8.581 8.581 8.359 0.222 RESID 65 (K): N 122.223 122.223 121.914 0.309 RESID 65 (K): HA 4.081 4.081 4.174 -0.093 RESID 65 (K): CA 57.055 57.055 58.112 -1.058 RESID 65 (K): CB 32.306 32.306 32.814 -0.508 RESID 65 (K): H 8.175 8.175 8.404 -0.229 RESID 66 (C): N 117.296 117.296 117.743 -0.447 RESID 66 (C): HA 4.692 4.692 4.823 -0.131 RESID 66 (C): CA 53.727 53.727 56.007 -2.280 RESID 66 (C): H 8.790 8.790 8.187 0.603 RESID 67 (P): HA 4.397 4.397 4.482 -0.085 RESID 67 (P): CA 62.829 62.829 62.677 0.152 RESID 67 (P): CB 31.785 31.785 30.143 1.642 RESID 68 (K): N 121.724 121.724 122.656 -0.932 RESID 68 (K): HA 4.285 4.285 4.303 -0.018 RESID 68 (K): CA 54.929 54.929 55.850 -0.921 RESID 68 (K): CB 33.327 33.327 32.349 0.978 RESID 68 (K): H 8.662 8.662 8.340 0.322 RESID 69 (L): N 125.851 125.851 126.229 -0.378 RESID 69 (L): HA 4.474 4.474 4.742 -0.268 RESID 69 (L): CA 54.454 54.454 54.711 -0.257 RESID 69 (L): CB 41.720 41.720 43.426 -1.706 RESID 69 (L): H 8.320 8.320 8.333 -0.013 RESID 70 (L): N 128.488 128.488 125.447 3.041 RESID 70 (L): HA 4.648 4.648 4.896 -0.248 RESID 70 (L): CA 53.127 53.127 52.130 0.997 RESID 70 (L): CB 42.832 42.832 42.804 0.028 RESID 70 (L): H 8.677 8.677 8.184 0.493 RESID 71 (P): HA 4.276 4.276 4.348 -0.072 RESID 71 (P): CA 64.790 64.790 65.199 -0.409 RESID 71 (P): CB 31.460 31.460 31.829 -0.369 RESID 72 (C): N 112.135 112.135 117.223 -5.088 RESID 72 (C): HA 4.274 4.274 4.393 -0.119 RESID 72 (C): CA 57.194 57.194 58.131 -0.937 RESID 72 (C): CB 31.085 31.085 26.442 4.643 RESID 72 (C): H 7.204 7.204 7.566 -0.362 RESID 73 (L): N 114.341 114.341 116.291 -1.950 RESID 73 (L): HA 3.868 3.868 3.971 -0.103 RESID 73 (L): CA 56.500 56.500 55.946 0.554 RESID 73 (L): CB 37.671 37.671 39.841 -2.170 RESID 73 (L): H 8.043 8.043 7.147 0.896 RESID 74 (H): N 120.386 120.386 116.224 4.162 RESID 74 (H): HA 4.990 4.990 4.771 0.219 RESID 74 (H): CA 58.672 58.672 54.752 3.920 RESID 74 (H): CB 31.354 31.354 31.690 -0.336 RESID 74 (H): H 7.831 7.831 7.843 -0.012 RESID 75 (T): N 118.963 118.963 118.316 0.647 RESID 75 (T): HA 4.730 4.730 4.685 0.045 RESID 75 (T): CA 62.185 62.185 62.557 -0.372 RESID 75 (T): CB 69.640 69.640 69.483 0.157 RESID 75 (T): H 8.889 8.889 8.597 0.292 RESID 76 (L): N 128.330 128.330 126.524 1.806 RESID 76 (L): HA 5.933 5.933 4.839 1.094 RESID 76 (L): CA 51.509 51.509 53.810 -2.301 RESID 76 (L): CB 46.194 46.194 47.494 -1.300 RESID 76 (L): H 8.767 8.767 8.694 0.073 RESID 77 (C): N 119.360 119.360 116.534 2.826 RESID 77 (C): HA 4.732 4.732 5.461 -0.729 RESID 77 (C): CA 56.870 56.870 55.776 1.094 RESID 77 (C): CB 31.698 31.698 30.710 0.988 RESID 77 (C): H 9.510 9.510 8.282 1.228 RESID 78 (S): N 114.841 114.841 118.367 -3.526 RESID 78 (S): HA 4.037 4.037 4.087 -0.050 RESID 78 (S): CA 61.756 61.756 62.180 -0.424 RESID 78 (S): CB 62.254 62.254 62.582 -0.328 RESID 78 (S): H 8.593 8.593 8.931 -0.338 RESID 79 (G): N 111.904 111.904 109.656 2.248 RESID 79 (G): CA 46.777 46.777 47.143 -0.366 RESID 79 (G): H 8.391 8.391 8.910 -0.519 RESID 80 (C): N 126.807 126.807 120.837 5.970 RESID 80 (C): HA 3.954 3.954 4.184 -0.230 RESID 80 (C): CA 65.189 65.189 64.199 0.990 RESID 80 (C): CB 28.846 28.846 27.960 0.886 RESID 80 (C): H 9.039 9.039 7.941 1.098 RESID 81 (L): N 120.440 120.440 122.614 -2.174 RESID 81 (L): HA 4.132 4.132 4.225 -0.093 RESID 81 (L): CA 57.443 57.443 58.123 -0.680 RESID 81 (L): CB 41.782 41.782 42.202 -0.420 RESID 81 (L): H 8.109 8.109 7.902 0.207 RESID 82 (E): N 120.149 120.149 116.349 3.800 RESID 82 (E): HA 4.037 4.037 4.067 -0.030 RESID 82 (E): CA 59.319 59.319 59.172 0.147 RESID 82 (E): CB 28.927 28.927 29.834 -0.907 RESID 82 (E): H 8.432 8.432 8.414 0.018 RESID 83 (A): N 120.334 120.334 122.373 -2.039 RESID 83 (A): HA 4.299 4.299 4.340 -0.041 RESID 83 (A): CA 53.543 53.543 54.208 -0.665 RESID 83 (A): CB 18.334 18.334 19.316 -0.982 RESID 83 (A): H 7.715 7.715 7.641 0.074 RESID 84 (S): N 112.368 112.368 113.822 -1.454 RESID 84 (S): HA 4.494 4.494 4.722 -0.228 RESID 84 (S): CA 58.210 58.210 56.998 1.212 RESID 84 (S): CB 63.837 63.837 62.617 1.220 RESID 84 (S): H 7.570 7.570 8.317 -0.747 RESID 85 (G): N 110.612 110.612 109.944 0.668 RESID 85 (G): CA 46.841 46.841 45.789 1.052 RESID 85 (G): H 7.955 7.955 7.261 0.694 RESID 86 (M): N 113.856 113.856 121.467 -7.611 RESID 86 (M): HA 3.804 3.804 4.447 -0.643 RESID 86 (M): CA 55.160 55.160 55.254 -0.094 RESID 86 (M): CB 28.494 28.494 32.533 -4.039 RESID 86 (M): H 8.489 8.489 8.334 0.155 RESID 87 (Q): N 116.394 116.394 118.519 -2.125 RESID 87 (Q): HA 4.449 4.449 4.592 -0.143 RESID 87 (Q): CA 53.404 53.404 54.881 -1.477 RESID 87 (Q): CB 30.964 30.964 32.023 -1.059 RESID 87 (Q): H 7.188 7.188 7.553 -0.365 RESID 88 (C): N 124.484 124.484 119.085 5.399 RESID 88 (C): HA 4.300 4.300 5.026 -0.726 RESID 88 (C): CA 57.101 57.101 55.283 1.818 RESID 88 (C): CB 31.117 31.117 29.849 1.268 RESID 88 (C): H 8.616 8.616 8.725 -0.109 RESID 89 (P): HA 4.509 4.509 4.464 0.045 RESID 89 (P): CA 63.715 63.715 64.065 -0.350 RESID 89 (P): CB 31.717 31.717 31.770 -0.054 RESID 90 (I): N 123.484 123.484 118.609 4.875 RESID 90 (I): HA 3.783 3.783 3.873 -0.090 RESID 90 (I): CA 62.878 62.878 64.600 -1.722 RESID 90 (I): CB 37.483 37.483 37.868 -0.385 RESID 90 (I): H 8.908 8.908 8.411 0.497 RESID 91 (C): N 120.890 120.890 114.833 6.057 RESID 91 (C): HA 4.517 4.517 4.586 -0.069 RESID 91 (C): CA 60.891 60.891 58.324 2.567 RESID 91 (C): CB 31.244 31.244 29.025 2.219 RESID 91 (C): H 8.587 8.587 7.878 0.709 RESID 92 (Q): N 116.563 116.563 120.582 -4.019 RESID 92 (Q): HA 4.132 4.132 4.113 0.019 RESID 92 (Q): CA 56.824 56.824 57.566 -0.742 RESID 92 (Q): CB 27.216 27.216 28.942 -1.726 RESID 92 (Q): H 7.787 7.787 7.881 -0.094 RESID 93 (A): N 125.273 125.273 123.697 1.576 RESID 93 (A): HA 4.561 4.561 4.441 0.120 RESID 93 (A): CA 50.862 50.862 50.608 0.254 RESID 93 (A): CB 18.415 18.415 18.317 0.098 RESID 93 (A): H 8.031 8.031 7.402 0.629 RESID 94 (P): HA 4.538 4.538 4.100 0.438 RESID 94 (P): CA 62.513 62.513 62.294 0.219 RESID 94 (P): CB 31.684 31.684 32.390 -0.706 RESID 95 (W): N 121.986 121.986 118.585 3.401 RESID 95 (W): HA 5.042 5.042 4.975 0.067 RESID 95 (W): CA 54.005 54.005 54.623 -0.618 RESID 95 (W): CB 28.846 28.846 28.450 0.396 RESID 95 (W): H 8.012 8.012 8.112 -0.100 RESID 96 (P): CA 62.690 62.690 62.752 -0.062 RESID 96 (P): CB 31.770 31.770 33.073 -1.303 RESID 97 (L): N 122.075 122.075 115.679 6.396 RESID 97 (L): HA 4.299 4.299 4.797 -0.498 RESID 97 (L): CA 55.206 55.206 54.494 0.712 RESID 97 (L): CB 42.046 42.046 42.514 -0.468 RESID 97 (L): H 8.145 8.145 7.946 0.199 RESID 98 (G): N 110.020 110.020 109.223 0.797 RESID 98 (G): CA 45.085 45.085 45.436 -0.351 RESID 98 (G): H 8.444 8.444 7.864 0.580 RESID 99 (A): N 123.511 123.511 125.217 -1.706 RESID 99 (A): HA 4.299 4.299 4.091 0.208 RESID 99 (A): CA 52.249 52.249 52.466 -0.217 RESID 99 (A): CB 18.936 18.936 18.855 0.081 RESID 99 (A): H 8.176 8.176 8.043 0.133 RESID 100 (D): N 119.098 119.098 118.909 0.189 RESID 100 (D): HA 4.561 4.561 4.778 -0.217 RESID 100 (D): CA 53.912 53.912 53.411 0.501 RESID 100 (D): CB 40.580 40.580 41.887 -1.307 RESID 100 (D): H 8.383 8.383 8.463 -0.080 RESID 101 (T): N 116.696 116.696 112.581 4.115 RESID 101 (T): HA 4.517 4.517 4.727 -0.210 RESID 101 (T): CA 59.551 59.551 58.462 1.089 RESID 101 (T): CB 69.589 69.589 69.876 -0.287 RESID 101 (T): H 8.017 8.017 7.996 0.021 RESID 102 (P): HA 4.336 4.336 4.378 -0.042 RESID 102 (P): CA 62.884 62.884 63.515 -0.631 RESID 102 (P): CB 31.767 31.767 31.804 -0.037 RESID 103 (A): N 125.184 125.184 122.791 2.393 RESID 103 (A): HA 4.285 4.285 4.531 -0.246 RESID 103 (A): CA 52.017 52.017 51.374 0.643 RESID 103 (A): CB 18.974 18.974 20.585 -1.611 RESID 103 (A): H 8.333 8.333 7.575 0.758 N HA C CA CB H RESID 51 (E): -0.561 -0.246 ----- -0.338 -0.645 -0.654 RESID 52 (F): -0.969 -0.302 ----- 0.693 1.168 0.013 RESID 53 (Q): 0.526 -0.278 ----- 0.065 -0.741 -0.085 RESID 54 (F): 1.326 0.031 ----- -1.900 -0.070 -0.582 RESID 55 (L): -0.430 -0.441 ----- 0.569 -1.569 0.040 RESID 56 (R): -0.356 -0.128 ----- -0.196 -0.719 -0.391 RESID 57 (C): -2.613 -0.269 ----- -1.506 1.646 0.265 RESID 58 (Q): 0.142 0.015 ----- 0.361 1.580 0.596 RESID 59 (Q): 4.327 0.248 ----- 0.467 0.641 1.058 RESID 60 (C): 2.956 0.137 ----- 0.913 2.305 1.091 RESID 61 (Q): -4.262 0.167 ----- 1.096 -1.841 -0.676 RESID 62 (A): 5.809 -0.108 ----- 0.812 -0.642 1.255 RESID 63 (E): -0.359 -0.041 ----- 0.379 -0.084 0.040 RESID 64 (A): 0.683 0.073 ----- -1.819 -1.334 0.222 RESID 65 (K): 0.309 -0.093 ----- -1.058 -0.508 -0.229 RESID 66 (C): -0.447 -0.131 ----- -2.280 ----- 0.603 RESID 67 (P): ----- -0.085 ----- 0.152 1.642 ----- RESID 68 (K): -0.932 -0.018 ----- -0.921 0.978 0.322 RESID 69 (L): -0.378 -0.268 ----- -0.257 -1.706 -0.013 RESID 70 (L): 3.041 -0.248 ----- 0.997 0.028 0.493 RESID 71 (P): ----- -0.072 ----- -0.409 -0.369 ----- RESID 72 (C): -5.088 -0.119 ----- -0.937 4.643 -0.362 RESID 73 (L): -1.950 -0.103 ----- 0.554 -2.170 0.896 RESID 74 (H): 4.162 0.219 ----- 3.920 -0.336 -0.012 RESID 75 (T): 0.647 0.045 ----- -0.372 0.157 0.292 RESID 76 (L): 1.806 1.094 ----- -2.301 -1.300 0.073 RESID 77 (C): 2.826 -0.729 ----- 1.094 0.988 1.228 RESID 78 (S): -3.526 -0.050 ----- -0.424 -0.328 -0.338 RESID 79 (G): 2.248 ----- ----- -0.366 ----- -0.519 RESID 80 (C): 5.970 -0.230 ----- 0.990 0.886 1.098 RESID 81 (L): -2.174 -0.093 ----- -0.680 -0.420 0.207 RESID 82 (E): 3.800 -0.030 ----- 0.147 -0.907 0.018 RESID 83 (A): -2.039 -0.041 ----- -0.665 -0.982 0.074 RESID 84 (S): -1.454 -0.228 ----- 1.212 1.220 -0.747 RESID 85 (G): 0.668 ----- ----- 1.052 ----- 0.694 RESID 86 (M): -7.611 -0.643 ----- -0.094 -4.039 0.155 RESID 87 (Q): -2.125 -0.143 ----- -1.477 -1.059 -0.365 RESID 88 (C): 5.399 -0.726 ----- 1.818 1.268 -0.109 RESID 89 (P): ----- 0.045 ----- -0.350 -0.054 ----- RESID 90 (I): 4.875 -0.090 ----- -1.722 -0.385 0.497 RESID 91 (C): 6.057 -0.069 ----- 2.567 2.219 0.709 RESID 92 (Q): -4.019 0.019 ----- -0.742 -1.726 -0.094 RESID 93 (A): 1.576 0.120 ----- 0.254 0.098 0.629 RESID 94 (P): ----- 0.438 ----- 0.219 -0.706 ----- RESID 95 (W): 3.401 0.067 ----- -0.618 0.396 -0.100 RESID 96 (P): ----- ----- ----- -0.062 -1.303 ----- RESID 97 (L): 6.396 -0.498 ----- 0.712 -0.468 0.199 RESID 98 (G): 0.797 ----- ----- -0.351 ----- 0.580 RESID 99 (A): -1.706 0.208 ----- -0.217 0.081 0.133 RESID 100 (D): 0.189 -0.217 ----- 0.501 -1.307 -0.080 RESID 101 (T): 4.115 -0.210 ----- 1.089 -0.287 0.021 RESID 102 (P): ----- -0.042 ----- -0.631 -0.037 ----- RESID 103 (A): 2.393 -0.246 ----- 0.643 -1.611 0.758 DATA CS_STAT_INFO N RMS: 3.189 ppm Count: 48 Average Difference: -0.687 +/- 3.147 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 56 Average Difference: 0.072 +/- 0.296 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: 1.130 ppm Count: 54 Average Difference: -0.017 +/- 1.141 ppm DATA CS_STAT_INFO CB RMS: 1.395 ppm Count: 50 Average Difference: 0.174 +/- 1.398 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 48 Average Difference: -0.176 +/- 0.520 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 50 (E): N 120.583 120.583 123.094 -2.511 RESID 50 (E): HA 4.168 4.168 4.435 -0.267 RESID 50 (E): CA 56.824 56.824 56.011 0.813 RESID 50 (E): CB 29.718 29.718 28.984 0.734 RESID 50 (E): H 8.300 8.300 8.495 -0.195 RESID 51 (E): N 121.142 121.142 121.118 0.024 RESID 51 (E): HA 4.124 4.124 4.217 -0.093 RESID 51 (E): CA 56.362 56.362 56.471 -0.109 RESID 51 (E): CB 29.727 29.727 30.444 -0.717 RESID 51 (E): H 8.140 8.140 7.860 0.280 RESID 52 (F): N 120.500 120.500 126.916 -6.416 RESID 52 (F): HA 4.515 4.515 4.554 -0.039 RESID 52 (F): CA 57.409 57.409 57.913 -0.504 RESID 52 (F): CB 39.326 39.326 38.090 1.236 RESID 52 (F): H 8.106 8.106 8.720 -0.614 RESID 53 (Q): N 121.616 121.616 123.736 -2.120 RESID 53 (Q): HA 4.212 4.212 4.542 -0.330 RESID 53 (Q): CA 55.345 55.345 55.015 0.330 RESID 53 (Q): CB 29.357 29.357 31.036 -1.679 RESID 53 (Q): H 8.047 8.047 7.968 0.079 RESID 54 (F): N 120.217 120.217 119.642 0.575 RESID 54 (F): HA 4.648 4.648 4.574 0.074 RESID 54 (F): CA 56.824 56.824 57.036 -0.212 RESID 54 (F): CB 39.522 39.522 41.017 -1.495 RESID 54 (F): H 7.956 7.956 8.448 -0.492 RESID 55 (L): N 123.391 123.391 124.076 -0.685 RESID 55 (L): HA 4.386 4.386 4.653 -0.267 RESID 55 (L): CA 54.421 54.421 54.639 -0.218 RESID 55 (L): CB 43.024 43.024 43.653 -0.629 RESID 55 (L): H 8.567 8.567 8.774 -0.207 RESID 56 (R): N 120.442 120.442 123.305 -2.863 RESID 56 (R): HA 4.569 4.569 4.643 -0.074 RESID 56 (R): CA 54.553 54.553 54.906 -0.353 RESID 56 (R): CB 31.817 31.817 32.856 -1.039 RESID 56 (R): H 8.101 8.101 8.366 -0.265 RESID 57 (C): N 123.891 123.891 124.212 -0.321 RESID 57 (C): HA 3.953 3.953 4.439 -0.486 RESID 57 (C): CA 59.135 59.135 58.838 0.297 RESID 57 (C): CB 31.290 31.290 30.150 1.140 RESID 57 (C): H 8.828 8.828 8.354 0.474 RESID 58 (Q): N 128.172 128.172 128.427 -0.255 RESID 58 (Q): HA 4.121 4.121 4.102 0.019 RESID 58 (Q): CA 58.528 58.528 58.528 -0.000 RESID 58 (Q): CB 29.950 29.950 28.733 1.217 RESID 58 (Q): H 9.222 9.222 8.836 0.386 RESID 59 (Q): N 121.709 121.709 117.881 3.828 RESID 59 (Q): HA 4.589 4.589 4.311 0.278 RESID 59 (Q): CA 57.609 57.609 57.556 0.053 RESID 59 (Q): CB 29.717 29.717 29.272 0.445 RESID 59 (Q): H 9.200 9.200 8.105 1.095 RESID 60 (C): N 119.482 119.482 116.882 2.600 RESID 60 (C): HA 4.794 4.794 4.756 0.038 RESID 60 (C): CA 59.458 59.458 58.362 1.096 RESID 60 (C): CB 32.179 32.179 30.163 2.015 RESID 60 (C): H 8.566 8.566 7.517 1.049 RESID 61 (Q): N 115.153 115.153 117.740 -2.587 RESID 61 (Q): HA 4.153 4.153 3.945 0.208 RESID 61 (Q): CA 57.979 57.979 57.209 0.770 RESID 61 (Q): CB 25.342 25.342 27.960 -2.618 RESID 61 (Q): H 7.672 7.672 8.103 -0.431 RESID 62 (A): N 124.669 124.669 119.735 4.934 RESID 62 (A): HA 4.437 4.437 4.550 -0.113 RESID 62 (A): CA 52.064 52.064 50.407 1.657 RESID 62 (A): CB 20.822 20.822 20.897 -0.075 RESID 62 (A): H 8.728 8.728 7.809 0.919 RESID 63 (E): N 119.649 119.649 120.552 -0.903 RESID 63 (E): HA 4.037 4.037 4.013 0.024 RESID 63 (E): CA 57.332 57.332 57.396 -0.064 RESID 63 (E): CB 29.262 29.262 29.423 -0.161 RESID 63 (E): H 8.523 8.523 8.543 -0.020 RESID 64 (A): N 128.762 128.762 128.494 0.268 RESID 64 (A): HA 4.386 4.386 4.286 0.100 RESID 64 (A): CA 50.354 50.354 51.897 -1.543 RESID 64 (A): CB 18.335 18.335 18.245 0.090 RESID 64 (A): H 8.581 8.581 8.411 0.170 RESID 65 (K): N 122.223 122.223 122.237 -0.014 RESID 65 (K): HA 4.081 4.081 4.045 0.036 RESID 65 (K): CA 57.055 57.055 58.121 -1.066 RESID 65 (K): CB 32.306 32.306 32.584 -0.278 RESID 65 (K): H 8.175 8.175 8.185 -0.010 RESID 66 (C): N 117.296 117.296 118.692 -1.396 RESID 66 (C): HA 4.692 4.692 4.799 -0.107 RESID 66 (C): CA 53.727 53.727 55.946 -2.219 RESID 66 (C): H 8.790 8.790 7.808 0.982 RESID 67 (P): HA 4.397 4.397 4.489 -0.092 RESID 67 (P): CA 62.829 62.829 62.794 0.035 RESID 67 (P): CB 31.785 31.785 31.835 -0.050 RESID 68 (K): N 121.724 121.724 125.263 -3.539 RESID 68 (K): HA 4.285 4.285 4.713 -0.428 RESID 68 (K): CA 54.929 54.929 55.135 -0.206 RESID 68 (K): CB 33.327 33.327 36.249 -2.922 RESID 68 (K): H 8.662 8.662 8.953 -0.291 RESID 69 (L): N 125.851 125.851 124.065 1.786 RESID 69 (L): HA 4.474 4.474 5.023 -0.549 RESID 69 (L): CA 54.454 54.454 54.340 0.114 RESID 69 (L): CB 41.720 41.720 43.892 -2.171 RESID 69 (L): H 8.320 8.320 8.506 -0.186 RESID 70 (L): N 128.488 128.488 121.093 7.395 RESID 70 (L): HA 4.648 4.648 4.881 -0.233 RESID 70 (L): CA 53.127 53.127 52.308 0.819 RESID 70 (L): CB 42.832 42.832 43.791 -0.959 RESID 70 (L): H 8.677 8.677 8.007 0.670 RESID 71 (P): HA 4.276 4.276 4.359 -0.083 RESID 71 (P): CA 64.790 64.790 65.680 -0.890 RESID 71 (P): CB 31.460 31.460 31.750 -0.290 RESID 72 (C): N 112.135 112.135 117.288 -5.153 RESID 72 (C): HA 4.274 4.274 4.623 -0.349 RESID 72 (C): CA 57.194 57.194 58.212 -1.018 RESID 72 (C): CB 31.085 31.085 27.136 3.949 RESID 72 (C): H 7.204 7.204 7.822 -0.618 RESID 73 (L): N 114.341 114.341 119.066 -4.725 RESID 73 (L): HA 3.868 3.868 3.988 -0.120 RESID 73 (L): CA 56.500 56.500 55.744 0.756 RESID 73 (L): CB 37.671 37.671 39.031 -1.360 RESID 73 (L): H 8.043 8.043 7.432 0.611 RESID 74 (H): N 120.386 120.386 116.996 3.390 RESID 74 (H): HA 4.990 4.990 4.788 0.202 RESID 74 (H): CA 58.672 58.672 55.130 3.542 RESID 74 (H): CB 31.354 31.354 32.509 -1.155 RESID 74 (H): H 7.831 7.831 7.872 -0.041 RESID 75 (T): N 118.963 118.963 117.926 1.037 RESID 75 (T): HA 4.730 4.730 4.686 0.044 RESID 75 (T): CA 62.185 62.185 62.355 -0.170 RESID 75 (T): CB 69.640 69.640 69.009 0.631 RESID 75 (T): H 8.889 8.889 8.564 0.325 RESID 76 (L): N 128.330 128.330 127.008 1.322 RESID 76 (L): HA 5.933 5.933 4.923 1.010 RESID 76 (L): CA 51.509 51.509 53.450 -1.941 RESID 76 (L): CB 46.194 46.194 47.223 -1.029 RESID 76 (L): H 8.767 8.767 8.605 0.162 RESID 77 (C): N 119.360 119.360 116.717 2.643 RESID 77 (C): HA 4.732 4.732 5.542 -0.810 RESID 77 (C): CA 56.870 56.870 56.440 0.430 RESID 77 (C): CB 31.698 31.698 30.899 0.799 RESID 77 (C): H 9.510 9.510 8.251 1.259 RESID 78 (S): N 114.841 114.841 117.159 -2.318 RESID 78 (S): HA 4.037 4.037 4.096 -0.059 RESID 78 (S): CA 61.756 61.756 61.953 -0.197 RESID 78 (S): CB 62.254 62.254 62.753 -0.499 RESID 78 (S): H 8.593 8.593 8.575 0.018 RESID 79 (G): N 111.904 111.904 109.552 2.352 RESID 79 (G): CA 46.777 46.777 47.127 -0.350 RESID 79 (G): H 8.391 8.391 8.656 -0.265 RESID 80 (C): N 126.807 126.807 120.964 5.843 RESID 80 (C): HA 3.954 3.954 4.212 -0.258 RESID 80 (C): CA 65.189 65.189 61.861 3.328 RESID 80 (C): CB 28.846 28.846 26.468 2.378 RESID 80 (C): H 9.039 9.039 7.444 1.595 RESID 81 (L): N 120.440 120.440 123.301 -2.861 RESID 81 (L): HA 4.132 4.132 4.187 -0.055 RESID 81 (L): CA 57.443 57.443 58.296 -0.853 RESID 81 (L): CB 41.782 41.782 42.121 -0.339 RESID 81 (L): H 8.109 8.109 7.871 0.238 RESID 82 (E): N 120.149 120.149 117.747 2.402 RESID 82 (E): HA 4.037 4.037 4.034 0.003 RESID 82 (E): CA 59.319 59.319 59.042 0.277 RESID 82 (E): CB 28.927 28.927 29.810 -0.883 RESID 82 (E): H 8.432 8.432 8.089 0.343 RESID 83 (A): N 120.334 120.334 121.216 -0.882 RESID 83 (A): HA 4.299 4.299 4.325 -0.026 RESID 83 (A): CA 53.543 53.543 53.729 -0.186 RESID 83 (A): CB 18.334 18.334 19.617 -1.283 RESID 83 (A): H 7.715 7.715 7.226 0.489 RESID 84 (S): N 112.368 112.368 114.558 -2.190 RESID 84 (S): HA 4.494 4.494 4.591 -0.097 RESID 84 (S): CA 58.210 58.210 58.154 0.056 RESID 84 (S): CB 63.837 63.837 63.613 0.224 RESID 84 (S): H 7.570 7.570 8.478 -0.908 RESID 85 (G): N 110.612 110.612 110.419 0.193 RESID 85 (G): CA 46.841 46.841 45.593 1.248 RESID 85 (G): H 7.955 7.955 8.017 -0.062 RESID 86 (M): N 113.856 113.856 122.652 -8.796 RESID 86 (M): HA 3.804 3.804 4.481 -0.677 RESID 86 (M): CA 55.160 55.160 55.185 -0.025 RESID 86 (M): CB 28.494 28.494 32.244 -3.750 RESID 86 (M): H 8.489 8.489 8.337 0.152 RESID 87 (Q): N 116.394 116.394 118.076 -1.682 RESID 87 (Q): HA 4.449 4.449 4.496 -0.047 RESID 87 (Q): CA 53.404 53.404 54.844 -1.440 RESID 87 (Q): CB 30.964 30.964 31.319 -0.355 RESID 87 (Q): H 7.188 7.188 7.451 -0.263 RESID 88 (C): N 124.484 124.484 120.605 3.879 RESID 88 (C): HA 4.300 4.300 4.683 -0.383 RESID 88 (C): CA 57.101 57.101 54.866 2.235 RESID 88 (C): CB 31.117 31.117 28.463 2.654 RESID 88 (C): H 8.616 8.616 8.584 0.032 RESID 89 (P): HA 4.509 4.509 4.333 0.176 RESID 89 (P): CA 63.715 63.715 64.526 -0.811 RESID 89 (P): CB 31.717 31.717 32.119 -0.402 RESID 90 (I): N 123.484 123.484 118.699 4.785 RESID 90 (I): HA 3.783 3.783 3.791 -0.008 RESID 90 (I): CA 62.878 62.878 64.494 -1.616 RESID 90 (I): CB 37.483 37.483 37.793 -0.310 RESID 90 (I): H 8.908 8.908 7.803 1.105 RESID 91 (C): N 120.890 120.890 115.202 5.688 RESID 91 (C): HA 4.517 4.517 4.291 0.226 RESID 91 (C): CA 60.891 60.891 60.830 0.061 RESID 91 (C): CB 31.244 31.244 26.744 4.500 RESID 91 (C): H 8.587 8.587 7.514 1.073 RESID 92 (Q): N 116.563 116.563 119.484 -2.921 RESID 92 (Q): HA 4.132 4.132 4.258 -0.126 RESID 92 (Q): CA 56.824 56.824 57.129 -0.305 RESID 92 (Q): CB 27.216 27.216 29.277 -2.061 RESID 92 (Q): H 7.787 7.787 7.816 -0.029 RESID 93 (A): N 125.273 125.273 123.666 1.607 RESID 93 (A): HA 4.561 4.561 4.387 0.174 RESID 93 (A): CA 50.862 50.862 50.919 -0.057 RESID 93 (A): CB 18.415 18.415 18.223 0.193 RESID 93 (A): H 8.031 8.031 7.441 0.590 RESID 94 (P): HA 4.538 4.538 4.522 0.016 RESID 94 (P): CA 62.513 62.513 62.679 -0.166 RESID 94 (P): CB 31.684 31.684 32.649 -0.965 RESID 95 (W): N 121.986 121.986 119.518 2.468 RESID 95 (W): HA 5.042 5.042 4.887 0.155 RESID 95 (W): CA 54.005 54.005 55.538 -1.533 RESID 95 (W): CB 28.846 28.846 29.403 -0.557 RESID 95 (W): H 8.012 8.012 8.269 -0.257 RESID 96 (P): CA 62.690 62.690 62.908 -0.218 RESID 96 (P): CB 31.770 31.770 32.217 -0.447 RESID 97 (L): N 122.075 122.075 124.464 -2.389 RESID 97 (L): HA 4.299 4.299 4.523 -0.224 RESID 97 (L): CA 55.206 55.206 54.757 0.449 RESID 97 (L): CB 42.046 42.046 41.761 0.285 RESID 97 (L): H 8.145 8.145 8.520 -0.375 RESID 98 (G): N 110.020 110.020 111.725 -1.705 RESID 98 (G): CA 45.085 45.085 44.220 0.865 RESID 98 (G): H 8.444 8.444 8.396 0.048 RESID 99 (A): N 123.511 123.511 124.705 -1.194 RESID 99 (A): HA 4.299 4.299 4.104 0.195 RESID 99 (A): CA 52.249 52.249 52.669 -0.420 RESID 99 (A): CB 18.936 18.936 19.300 -0.364 RESID 99 (A): H 8.176 8.176 8.255 -0.079 RESID 100 (D): N 119.098 119.098 117.075 2.023 RESID 100 (D): HA 4.561 4.561 4.620 -0.059 RESID 100 (D): CA 53.912 53.912 53.544 0.368 RESID 100 (D): CB 40.580 40.580 41.773 -1.193 RESID 100 (D): H 8.383 8.383 8.407 -0.024 RESID 101 (T): N 116.696 116.696 114.020 2.676 RESID 101 (T): HA 4.517 4.517 4.770 -0.253 RESID 101 (T): CA 59.551 59.551 59.358 0.193 RESID 101 (T): CB 69.589 69.589 69.449 0.140 RESID 101 (T): H 8.017 8.017 7.985 0.032 RESID 102 (P): HA 4.336 4.336 4.347 -0.011 RESID 102 (P): CA 62.884 62.884 63.964 -1.080 RESID 102 (P): CB 31.767 31.767 31.827 -0.060 RESID 103 (A): N 125.184 125.184 121.674 3.510 RESID 103 (A): HA 4.285 4.285 4.461 -0.176 RESID 103 (A): CA 52.017 52.017 51.445 0.572 RESID 103 (A): CB 18.974 18.974 18.422 0.552 RESID 103 (A): H 8.333 8.333 7.775 0.558 N HA C CA CB H RESID 51 (E): 0.024 -0.093 ----- -0.109 -0.717 0.280 RESID 52 (F): -6.416 -0.039 ----- -0.504 1.236 -0.614 RESID 53 (Q): -2.120 -0.330 ----- 0.330 -1.679 0.079 RESID 54 (F): 0.575 0.074 ----- -0.212 -1.495 -0.492 RESID 55 (L): -0.685 -0.267 ----- -0.218 -0.629 -0.207 RESID 56 (R): -2.863 -0.074 ----- -0.353 -1.039 -0.265 RESID 57 (C): -0.321 -0.486 ----- 0.297 1.140 0.474 RESID 58 (Q): -0.255 0.019 ----- -0.000 1.217 0.386 RESID 59 (Q): 3.828 0.278 ----- 0.053 0.445 1.095 RESID 60 (C): 2.600 0.038 ----- 1.096 2.015 1.049 RESID 61 (Q): -2.587 0.208 ----- 0.770 -2.618 -0.431 RESID 62 (A): 4.934 -0.113 ----- 1.657 -0.075 0.919 RESID 63 (E): -0.903 0.024 ----- -0.064 -0.161 -0.020 RESID 64 (A): 0.268 0.100 ----- -1.543 0.090 0.170 RESID 65 (K): -0.014 0.036 ----- -1.066 -0.278 -0.010 RESID 66 (C): -1.396 -0.107 ----- -2.219 ----- 0.982 RESID 67 (P): ----- -0.092 ----- 0.035 -0.050 ----- RESID 68 (K): -3.539 -0.428 ----- -0.206 -2.922 -0.291 RESID 69 (L): 1.786 -0.549 ----- 0.114 -2.171 -0.186 RESID 70 (L): 7.395 -0.233 ----- 0.819 -0.959 0.670 RESID 71 (P): ----- -0.083 ----- -0.890 -0.290 ----- RESID 72 (C): -5.153 -0.349 ----- -1.018 3.949 -0.618 RESID 73 (L): -4.725 -0.120 ----- 0.756 -1.360 0.611 RESID 74 (H): 3.390 0.202 ----- 3.542 -1.155 -0.041 RESID 75 (T): 1.037 0.044 ----- -0.170 0.631 0.325 RESID 76 (L): 1.322 1.010 ----- -1.941 -1.029 0.162 RESID 77 (C): 2.643 -0.810 ----- 0.430 0.799 1.259 RESID 78 (S): -2.318 -0.059 ----- -0.197 -0.499 0.018 RESID 79 (G): 2.352 ----- ----- -0.350 ----- -0.265 RESID 80 (C): 5.843 -0.258 ----- 3.328 2.378 1.595 RESID 81 (L): -2.861 -0.055 ----- -0.853 -0.339 0.238 RESID 82 (E): 2.402 0.003 ----- 0.277 -0.883 0.343 RESID 83 (A): -0.882 -0.026 ----- -0.186 -1.283 0.489 RESID 84 (S): -2.190 -0.097 ----- 0.056 0.224 -0.908 RESID 85 (G): 0.193 ----- ----- 1.248 ----- -0.062 RESID 86 (M): -8.796 -0.677 ----- -0.025 -3.750 0.152 RESID 87 (Q): -1.682 -0.047 ----- -1.440 -0.355 -0.263 RESID 88 (C): 3.879 -0.383 ----- 2.235 2.654 0.032 RESID 89 (P): ----- 0.176 ----- -0.811 -0.402 ----- RESID 90 (I): 4.785 -0.008 ----- -1.616 -0.310 1.105 RESID 91 (C): 5.688 0.226 ----- 0.061 4.500 1.073 RESID 92 (Q): -2.921 -0.126 ----- -0.305 -2.061 -0.029 RESID 93 (A): 1.607 0.174 ----- -0.057 0.193 0.590 RESID 94 (P): ----- 0.016 ----- -0.166 -0.965 ----- RESID 95 (W): 2.468 0.155 ----- -1.533 -0.557 -0.257 RESID 96 (P): ----- ----- ----- -0.218 -0.447 ----- RESID 97 (L): -2.389 -0.224 ----- 0.449 0.285 -0.375 RESID 98 (G): -1.705 ----- ----- 0.865 ----- 0.048 RESID 99 (A): -1.194 0.195 ----- -0.420 -0.364 -0.079 RESID 100 (D): 2.023 -0.059 ----- 0.368 -1.193 -0.024 RESID 101 (T): 2.676 -0.253 ----- 0.193 0.140 0.032 RESID 102 (P): ----- -0.011 ----- -1.080 -0.060 ----- RESID 103 (A): 3.510 -0.176 ----- 0.572 0.552 0.558 DATA CS_STAT_INFO N RMS: 3.301 ppm Count: 48 Average Difference: -0.142 +/- 3.332 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 56 Average Difference: 0.041 +/- 0.287 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: 1.082 ppm Count: 54 Average Difference: -0.011 +/- 1.093 ppm DATA CS_STAT_INFO CB RMS: 1.524 ppm Count: 50 Average Difference: 0.178 +/- 1.529 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 48 Average Difference: -0.190 +/- 0.547 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 50 (E): N 120.583 120.583 122.251 -1.668 RESID 50 (E): HA 4.168 4.168 4.115 0.053 RESID 50 (E): CA 56.824 56.824 56.631 0.193 RESID 50 (E): CB 29.718 29.718 29.339 0.379 RESID 50 (E): H 8.300 8.300 8.304 -0.004 RESID 51 (E): N 121.142 121.142 120.685 0.457 RESID 51 (E): HA 4.124 4.124 4.202 -0.078 RESID 51 (E): CA 56.362 56.362 55.335 1.027 RESID 51 (E): CB 29.727 29.727 30.928 -1.201 RESID 51 (E): H 8.140 8.140 7.766 0.374 RESID 52 (F): N 120.500 120.500 119.231 1.269 RESID 52 (F): HA 4.515 4.515 4.796 -0.281 RESID 52 (F): CA 57.409 57.409 56.869 0.540 RESID 52 (F): CB 39.326 39.326 39.776 -0.450 RESID 52 (F): H 8.106 8.106 8.125 -0.019 RESID 53 (Q): N 121.616 121.616 120.650 0.966 RESID 53 (Q): HA 4.212 4.212 4.504 -0.292 RESID 53 (Q): CA 55.345 55.345 55.966 -0.621 RESID 53 (Q): CB 29.357 29.357 28.893 0.464 RESID 53 (Q): H 8.047 8.047 8.529 -0.482 RESID 54 (F): N 120.217 120.217 125.703 -5.486 RESID 54 (F): HA 4.648 4.648 4.957 -0.309 RESID 54 (F): CA 56.824 56.824 57.693 -0.869 RESID 54 (F): CB 39.522 39.522 40.705 -1.183 RESID 54 (F): H 7.956 7.956 8.458 -0.502 RESID 55 (L): N 123.391 123.391 123.590 -0.199 RESID 55 (L): HA 4.386 4.386 4.608 -0.222 RESID 55 (L): CA 54.421 54.421 54.735 -0.314 RESID 55 (L): CB 43.024 43.024 44.043 -1.019 RESID 55 (L): H 8.567 8.567 7.222 1.345 RESID 56 (R): N 120.442 120.442 120.639 -0.197 RESID 56 (R): HA 4.569 4.569 4.517 0.052 RESID 56 (R): CA 54.553 54.553 54.493 0.060 RESID 56 (R): CB 31.817 31.817 32.577 -0.760 RESID 56 (R): H 8.101 8.101 8.201 -0.100 RESID 57 (C): N 123.891 123.891 121.318 2.573 RESID 57 (C): HA 3.953 3.953 4.339 -0.386 RESID 57 (C): CA 59.135 59.135 60.049 -0.914 RESID 57 (C): CB 31.290 31.290 29.427 1.863 RESID 57 (C): H 8.828 8.828 8.580 0.248 RESID 58 (Q): N 128.172 128.172 127.907 0.265 RESID 58 (Q): HA 4.121 4.121 4.002 0.119 RESID 58 (Q): CA 58.528 58.528 57.876 0.652 RESID 58 (Q): CB 29.950 29.950 28.496 1.454 RESID 58 (Q): H 9.222 9.222 8.841 0.381 RESID 59 (Q): N 121.709 121.709 118.371 3.338 RESID 59 (Q): HA 4.589 4.589 4.274 0.315 RESID 59 (Q): CA 57.609 57.609 57.335 0.274 RESID 59 (Q): CB 29.717 29.717 29.396 0.321 RESID 59 (Q): H 9.200 9.200 7.849 1.351 RESID 60 (C): N 119.482 119.482 115.766 3.716 RESID 60 (C): HA 4.794 4.794 4.647 0.147 RESID 60 (C): CA 59.458 59.458 57.814 1.644 RESID 60 (C): CB 32.179 32.179 30.284 1.895 RESID 60 (C): H 8.566 8.566 7.508 1.058 RESID 61 (Q): N 115.153 115.153 118.616 -3.463 RESID 61 (Q): HA 4.153 4.153 4.013 0.140 RESID 61 (Q): CA 57.979 57.979 56.965 1.014 RESID 61 (Q): CB 25.342 25.342 25.541 -0.200 RESID 61 (Q): H 7.672 7.672 8.090 -0.418 RESID 62 (A): N 124.669 124.669 119.534 5.135 RESID 62 (A): HA 4.437 4.437 4.568 -0.131 RESID 62 (A): CA 52.064 52.064 50.940 1.124 RESID 62 (A): CB 20.822 20.822 21.969 -1.147 RESID 62 (A): H 8.728 8.728 7.527 1.201 RESID 63 (E): N 119.649 119.649 119.990 -0.341 RESID 63 (E): HA 4.037 4.037 4.143 -0.106 RESID 63 (E): CA 57.332 57.332 56.721 0.611 RESID 63 (E): CB 29.262 29.262 29.531 -0.269 RESID 63 (E): H 8.523 8.523 8.509 0.014 RESID 64 (A): N 128.762 128.762 128.743 0.019 RESID 64 (A): HA 4.386 4.386 4.292 0.094 RESID 64 (A): CA 50.354 50.354 51.795 -1.441 RESID 64 (A): CB 18.335 18.335 19.172 -0.837 RESID 64 (A): H 8.581 8.581 8.536 0.045 RESID 65 (K): N 122.223 122.223 122.071 0.152 RESID 65 (K): HA 4.081 4.081 4.022 0.059 RESID 65 (K): CA 57.055 57.055 58.469 -1.414 RESID 65 (K): CB 32.306 32.306 32.860 -0.554 RESID 65 (K): H 8.175 8.175 8.584 -0.409 RESID 66 (C): N 117.296 117.296 115.234 2.062 RESID 66 (C): HA 4.692 4.692 4.674 0.018 RESID 66 (C): CA 53.727 53.727 55.696 -1.969 RESID 66 (C): H 8.790 8.790 7.614 1.176 RESID 67 (P): HA 4.397 4.397 4.413 -0.016 RESID 67 (P): CA 62.829 62.829 62.853 -0.024 RESID 67 (P): CB 31.785 31.785 30.800 0.985 RESID 68 (K): N 121.724 121.724 125.086 -3.362 RESID 68 (K): HA 4.285 4.285 4.520 -0.235 RESID 68 (K): CA 54.929 54.929 55.047 -0.118 RESID 68 (K): CB 33.327 33.327 32.883 0.444 RESID 68 (K): H 8.662 8.662 8.148 0.514 RESID 69 (L): N 125.851 125.851 126.259 -0.408 RESID 69 (L): HA 4.474 4.474 4.789 -0.315 RESID 69 (L): CA 54.454 54.454 54.739 -0.285 RESID 69 (L): CB 41.720 41.720 42.999 -1.279 RESID 69 (L): H 8.320 8.320 8.526 -0.206 RESID 70 (L): N 128.488 128.488 126.015 2.473 RESID 70 (L): HA 4.648 4.648 4.867 -0.219 RESID 70 (L): CA 53.127 53.127 52.411 0.716 RESID 70 (L): CB 42.832 42.832 43.287 -0.455 RESID 70 (L): H 8.677 8.677 8.007 0.670 RESID 71 (P): HA 4.276 4.276 4.316 -0.040 RESID 71 (P): CA 64.790 64.790 65.434 -0.644 RESID 71 (P): CB 31.460 31.460 31.559 -0.099 RESID 72 (C): N 112.135 112.135 117.391 -5.256 RESID 72 (C): HA 4.274 4.274 4.618 -0.344 RESID 72 (C): CA 57.194 57.194 57.265 -0.071 RESID 72 (C): CB 31.085 31.085 25.988 5.097 RESID 72 (C): H 7.204 7.204 7.672 -0.468 RESID 73 (L): N 114.341 114.341 119.684 -5.343 RESID 73 (L): HA 3.868 3.868 3.992 -0.124 RESID 73 (L): CA 56.500 56.500 56.126 0.374 RESID 73 (L): CB 37.671 37.671 39.735 -2.064 RESID 73 (L): H 8.043 8.043 7.840 0.203 RESID 74 (H): N 120.386 120.386 115.226 5.160 RESID 74 (H): HA 4.990 4.990 4.713 0.277 RESID 74 (H): CA 58.672 58.672 54.625 4.047 RESID 74 (H): CB 31.354 31.354 32.304 -0.950 RESID 74 (H): H 7.831 7.831 7.839 -0.008 RESID 75 (T): N 118.963 118.963 118.678 0.285 RESID 75 (T): HA 4.730 4.730 4.537 0.193 RESID 75 (T): CA 62.185 62.185 62.620 -0.435 RESID 75 (T): CB 69.640 69.640 69.041 0.599 RESID 75 (T): H 8.889 8.889 8.478 0.411 RESID 76 (L): N 128.330 128.330 126.736 1.594 RESID 76 (L): HA 5.933 5.933 4.956 0.977 RESID 76 (L): CA 51.509 51.509 53.303 -1.794 RESID 76 (L): CB 46.194 46.194 47.195 -1.001 RESID 76 (L): H 8.767 8.767 8.567 0.200 RESID 77 (C): N 119.360 119.360 114.927 4.433 RESID 77 (C): HA 4.732 4.732 5.360 -0.628 RESID 77 (C): CA 56.870 56.870 55.911 0.959 RESID 77 (C): CB 31.698 31.698 30.817 0.881 RESID 77 (C): H 9.510 9.510 8.146 1.364 RESID 78 (S): N 114.841 114.841 117.730 -2.889 RESID 78 (S): HA 4.037 4.037 4.175 -0.138 RESID 78 (S): CA 61.756 61.756 62.777 -1.021 RESID 78 (S): CB 62.254 62.254 62.938 -0.684 RESID 78 (S): H 8.593 8.593 9.022 -0.429 RESID 79 (G): N 111.904 111.904 109.691 2.213 RESID 79 (G): CA 46.777 46.777 47.116 -0.339 RESID 79 (G): H 8.391 8.391 8.547 -0.156 RESID 80 (C): N 126.807 126.807 120.643 6.164 RESID 80 (C): HA 3.954 3.954 4.368 -0.414 RESID 80 (C): CA 65.189 65.189 61.731 3.458 RESID 80 (C): CB 28.846 28.846 26.930 1.915 RESID 80 (C): H 9.039 9.039 7.505 1.534 RESID 81 (L): N 120.440 120.440 123.739 -3.299 RESID 81 (L): HA 4.132 4.132 4.285 -0.153 RESID 81 (L): CA 57.443 57.443 58.268 -0.825 RESID 81 (L): CB 41.782 41.782 42.284 -0.502 RESID 81 (L): H 8.109 8.109 8.230 -0.121 RESID 82 (E): N 120.149 120.149 117.683 2.466 RESID 82 (E): HA 4.037 4.037 4.027 0.010 RESID 82 (E): CA 59.319 59.319 58.927 0.392 RESID 82 (E): CB 28.927 28.927 29.738 -0.811 RESID 82 (E): H 8.432 8.432 8.421 0.011 RESID 83 (A): N 120.334 120.334 121.320 -0.986 RESID 83 (A): HA 4.299 4.299 4.372 -0.073 RESID 83 (A): CA 53.543 53.543 53.883 -0.340 RESID 83 (A): CB 18.334 18.334 19.449 -1.115 RESID 83 (A): H 7.715 7.715 7.420 0.295 RESID 84 (S): N 112.368 112.368 113.962 -1.594 RESID 84 (S): HA 4.494 4.494 4.691 -0.197 RESID 84 (S): CA 58.210 58.210 57.554 0.656 RESID 84 (S): CB 63.837 63.837 63.365 0.472 RESID 84 (S): H 7.570 7.570 8.230 -0.660 RESID 85 (G): N 110.612 110.612 110.494 0.118 RESID 85 (G): CA 46.841 46.841 45.434 1.407 RESID 85 (G): H 7.955 7.955 7.671 0.284 RESID 86 (M): N 113.856 113.856 119.659 -5.803 RESID 86 (M): HA 3.804 3.804 4.620 -0.816 RESID 86 (M): CA 55.160 55.160 55.177 -0.017 RESID 86 (M): CB 28.494 28.494 32.346 -3.852 RESID 86 (M): H 8.489 8.489 8.196 0.293 RESID 87 (Q): N 116.394 116.394 119.761 -3.367 RESID 87 (Q): HA 4.449 4.449 4.472 -0.023 RESID 87 (Q): CA 53.404 53.404 54.912 -1.508 RESID 87 (Q): CB 30.964 30.964 31.464 -0.500 RESID 87 (Q): H 7.188 7.188 7.432 -0.244 RESID 88 (C): N 124.484 124.484 121.892 2.592 RESID 88 (C): HA 4.300 4.300 4.796 -0.496 RESID 88 (C): CA 57.101 57.101 55.029 2.072 RESID 88 (C): CB 31.117 31.117 29.275 1.842 RESID 88 (C): H 8.616 8.616 8.564 0.052 RESID 89 (P): HA 4.509 4.509 4.449 0.060 RESID 89 (P): CA 63.715 63.715 64.385 -0.670 RESID 89 (P): CB 31.717 31.717 32.229 -0.512 RESID 90 (I): N 123.484 123.484 117.503 5.981 RESID 90 (I): HA 3.783 3.783 3.851 -0.068 RESID 90 (I): CA 62.878 62.878 64.501 -1.623 RESID 90 (I): CB 37.483 37.483 38.058 -0.575 RESID 90 (I): H 8.908 8.908 7.930 0.978 RESID 91 (C): N 120.890 120.890 115.239 5.651 RESID 91 (C): HA 4.517 4.517 4.273 0.244 RESID 91 (C): CA 60.891 60.891 60.266 0.625 RESID 91 (C): CB 31.244 31.244 27.806 3.438 RESID 91 (C): H 8.587 8.587 7.472 1.115 RESID 92 (Q): N 116.563 116.563 120.018 -3.455 RESID 92 (Q): HA 4.132 4.132 4.143 -0.011 RESID 92 (Q): CA 56.824 56.824 57.464 -0.639 RESID 92 (Q): CB 27.216 27.216 28.652 -1.436 RESID 92 (Q): H 7.787 7.787 7.365 0.422 RESID 93 (A): N 125.273 125.273 123.080 2.193 RESID 93 (A): HA 4.561 4.561 4.549 0.012 RESID 93 (A): CA 50.862 50.862 50.566 0.296 RESID 93 (A): CB 18.415 18.415 18.379 0.036 RESID 93 (A): H 8.031 8.031 7.442 0.589 RESID 94 (P): HA 4.538 4.538 4.553 -0.015 RESID 94 (P): CA 62.513 62.513 62.447 0.066 RESID 94 (P): CB 31.684 31.684 32.496 -0.812 RESID 95 (W): N 121.986 121.986 124.751 -2.765 RESID 95 (W): HA 5.042 5.042 4.937 0.105 RESID 95 (W): CA 54.005 54.005 54.597 -0.592 RESID 95 (W): CB 28.846 28.846 29.066 -0.220 RESID 95 (W): H 8.012 8.012 8.629 -0.617 RESID 96 (P): CA 62.690 62.690 62.787 -0.097 RESID 96 (P): CB 31.770 31.770 32.457 -0.687 RESID 97 (L): N 122.075 122.075 118.566 3.509 RESID 97 (L): HA 4.299 4.299 3.912 0.387 RESID 97 (L): CA 55.206 55.206 56.090 -0.883 RESID 97 (L): CB 42.046 42.046 41.404 0.642 RESID 97 (L): H 8.145 8.145 8.431 -0.286 RESID 98 (G): N 110.020 110.020 105.571 4.449 RESID 98 (G): CA 45.085 45.085 45.066 0.020 RESID 98 (G): H 8.444 8.444 8.349 0.095 RESID 99 (A): N 123.511 123.511 123.351 0.160 RESID 99 (A): HA 4.299 4.299 4.694 -0.395 RESID 99 (A): CA 52.249 52.249 52.970 -0.721 RESID 99 (A): CB 18.936 18.936 20.097 -1.161 RESID 99 (A): H 8.176 8.176 8.419 -0.243 RESID 100 (D): N 119.098 119.098 118.569 0.529 RESID 100 (D): HA 4.561 4.561 4.837 -0.276 RESID 100 (D): CA 53.912 53.912 53.705 0.207 RESID 100 (D): CB 40.580 40.580 41.792 -1.212 RESID 100 (D): H 8.383 8.383 8.101 0.282 RESID 101 (T): N 116.696 116.696 111.794 4.902 RESID 101 (T): HA 4.517 4.517 4.954 -0.437 RESID 101 (T): CA 59.551 59.551 59.632 -0.081 RESID 101 (T): CB 69.589 69.589 69.952 -0.363 RESID 101 (T): H 8.017 8.017 8.511 -0.494 RESID 102 (P): HA 4.336 4.336 4.392 -0.056 RESID 102 (P): CA 62.884 62.884 63.878 -0.994 RESID 102 (P): CB 31.767 31.767 31.942 -0.174 RESID 103 (A): N 125.184 125.184 122.712 2.472 RESID 103 (A): HA 4.285 4.285 4.484 -0.199 RESID 103 (A): CA 52.017 52.017 51.287 0.730 RESID 103 (A): CB 18.974 18.974 19.343 -0.369 RESID 103 (A): H 8.333 8.333 7.983 0.350 N HA C CA CB H RESID 51 (E): 0.457 -0.078 ----- 1.027 -1.201 0.374 RESID 52 (F): 1.269 -0.281 ----- 0.540 -0.450 -0.019 RESID 53 (Q): 0.966 -0.292 ----- -0.621 0.464 -0.482 RESID 54 (F): -5.486 -0.309 ----- -0.869 -1.183 -0.502 RESID 55 (L): -0.199 -0.222 ----- -0.314 -1.019 1.345 RESID 56 (R): -0.197 0.052 ----- 0.060 -0.760 -0.100 RESID 57 (C): 2.573 -0.386 ----- -0.914 1.863 0.248 RESID 58 (Q): 0.265 0.119 ----- 0.652 1.454 0.381 RESID 59 (Q): 3.338 0.315 ----- 0.274 0.321 1.351 RESID 60 (C): 3.716 0.147 ----- 1.644 1.895 1.058 RESID 61 (Q): -3.463 0.140 ----- 1.014 -0.200 -0.418 RESID 62 (A): 5.135 -0.131 ----- 1.124 -1.147 1.201 RESID 63 (E): -0.341 -0.106 ----- 0.611 -0.269 0.014 RESID 64 (A): 0.019 0.094 ----- -1.441 -0.837 0.045 RESID 65 (K): 0.152 0.059 ----- -1.414 -0.554 -0.409 RESID 66 (C): 2.062 0.018 ----- -1.969 ----- 1.176 RESID 67 (P): ----- -0.016 ----- -0.024 0.985 ----- RESID 68 (K): -3.362 -0.235 ----- -0.118 0.444 0.514 RESID 69 (L): -0.408 -0.315 ----- -0.285 -1.279 -0.206 RESID 70 (L): 2.473 -0.219 ----- 0.716 -0.455 0.670 RESID 71 (P): ----- -0.040 ----- -0.644 -0.099 ----- RESID 72 (C): -5.256 -0.344 ----- -0.071 5.097 -0.468 RESID 73 (L): -5.343 -0.124 ----- 0.374 -2.064 0.203 RESID 74 (H): 5.160 0.277 ----- 4.047 -0.950 -0.008 RESID 75 (T): 0.285 0.193 ----- -0.435 0.599 0.411 RESID 76 (L): 1.594 0.977 ----- -1.794 -1.001 0.200 RESID 77 (C): 4.433 -0.628 ----- 0.959 0.881 1.364 RESID 78 (S): -2.889 -0.138 ----- -1.021 -0.684 -0.429 RESID 79 (G): 2.213 ----- ----- -0.339 ----- -0.156 RESID 80 (C): 6.164 -0.414 ----- 3.458 1.915 1.534 RESID 81 (L): -3.299 -0.153 ----- -0.825 -0.502 -0.121 RESID 82 (E): 2.466 0.010 ----- 0.392 -0.811 0.011 RESID 83 (A): -0.986 -0.073 ----- -0.340 -1.115 0.295 RESID 84 (S): -1.594 -0.197 ----- 0.656 0.472 -0.660 RESID 85 (G): 0.118 ----- ----- 1.407 ----- 0.284 RESID 86 (M): -5.803 -0.816 ----- -0.017 -3.852 0.293 RESID 87 (Q): -3.367 -0.023 ----- -1.508 -0.500 -0.244 RESID 88 (C): 2.592 -0.496 ----- 2.072 1.842 0.052 RESID 89 (P): ----- 0.060 ----- -0.670 -0.512 ----- RESID 90 (I): 5.981 -0.068 ----- -1.623 -0.575 0.978 RESID 91 (C): 5.651 0.244 ----- 0.625 3.438 1.115 RESID 92 (Q): -3.455 -0.011 ----- -0.639 -1.436 0.422 RESID 93 (A): 2.193 0.012 ----- 0.296 0.036 0.589 RESID 94 (P): ----- -0.015 ----- 0.066 -0.812 ----- RESID 95 (W): -2.765 0.105 ----- -0.592 -0.220 -0.617 RESID 96 (P): ----- ----- ----- -0.097 -0.687 ----- RESID 97 (L): 3.509 0.387 ----- -0.883 0.642 -0.286 RESID 98 (G): 4.449 ----- ----- 0.020 ----- 0.095 RESID 99 (A): 0.160 -0.395 ----- -0.721 -1.161 -0.243 RESID 100 (D): 0.529 -0.276 ----- 0.207 -1.212 0.282 RESID 101 (T): 4.902 -0.437 ----- -0.081 -0.363 -0.494 RESID 102 (P): ----- -0.056 ----- -0.994 -0.174 ----- RESID 103 (A): 2.472 -0.199 ----- 0.730 -0.369 0.350 DATA CS_STAT_INFO N RMS: 3.262 ppm Count: 48 Average Difference: -0.571 +/- 3.246 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 56 Average Difference: 0.039 +/- 0.302 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: 1.134 ppm Count: 54 Average Difference: -0.035 +/- 1.144 ppm DATA CS_STAT_INFO CB RMS: 1.394 ppm Count: 50 Average Difference: 0.115 +/- 1.404 ppm DATA CS_STAT_INFO HN RMS: 0.627 ppm Count: 48 Average Difference: -0.229 +/- 0.590 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 50 (E): N 120.583 120.583 122.414 -1.831 RESID 50 (E): HA 4.168 4.168 4.555 -0.387 RESID 50 (E): CA 56.824 56.824 56.053 0.771 RESID 50 (E): CB 29.718 29.718 29.943 -0.225 RESID 50 (E): H 8.300 8.300 8.552 -0.252 RESID 51 (E): N 121.142 121.142 122.148 -1.006 RESID 51 (E): HA 4.124 4.124 3.977 0.147 RESID 51 (E): CA 56.362 56.362 56.837 -0.475 RESID 51 (E): CB 29.727 29.727 29.468 0.259 RESID 51 (E): H 8.140 8.140 8.903 -0.763 RESID 52 (F): N 120.500 120.500 115.149 5.351 RESID 52 (F): HA 4.515 4.515 4.079 0.436 RESID 52 (F): CA 57.409 57.409 58.893 -1.484 RESID 52 (F): CB 39.326 39.326 39.176 0.150 RESID 52 (F): H 8.106 8.106 8.070 0.036 RESID 53 (Q): N 121.616 121.616 119.838 1.778 RESID 53 (Q): HA 4.212 4.212 3.445 0.767 RESID 53 (Q): CA 55.345 55.345 56.092 -0.747 RESID 53 (Q): CB 29.357 29.357 29.082 0.275 RESID 53 (Q): H 8.047 8.047 7.478 0.569 RESID 54 (F): N 120.217 120.217 117.156 3.061 RESID 54 (F): HA 4.648 4.648 4.757 -0.109 RESID 54 (F): CA 56.824 56.824 57.236 -0.412 RESID 54 (F): CB 39.522 39.522 39.630 -0.108 RESID 54 (F): H 7.956 7.956 7.789 0.167 RESID 55 (L): N 123.391 123.391 125.591 -2.200 RESID 55 (L): HA 4.386 4.386 4.694 -0.308 RESID 55 (L): CA 54.421 54.421 55.022 -0.601 RESID 55 (L): CB 43.024 43.024 44.357 -1.333 RESID 55 (L): H 8.567 8.567 8.636 -0.069 RESID 56 (R): N 120.442 120.442 125.395 -4.953 RESID 56 (R): HA 4.569 4.569 4.615 -0.046 RESID 56 (R): CA 54.553 54.553 55.078 -0.525 RESID 56 (R): CB 31.817 31.817 32.311 -0.494 RESID 56 (R): H 8.101 8.101 8.408 -0.307 RESID 57 (C): N 123.891 123.891 126.238 -2.347 RESID 57 (C): HA 3.953 3.953 4.227 -0.274 RESID 57 (C): CA 59.135 59.135 60.154 -1.019 RESID 57 (C): CB 31.290 31.290 29.463 1.827 RESID 57 (C): H 8.828 8.828 8.585 0.243 RESID 58 (Q): N 128.172 128.172 127.485 0.687 RESID 58 (Q): HA 4.121 4.121 4.002 0.119 RESID 58 (Q): CA 58.528 58.528 57.841 0.687 RESID 58 (Q): CB 29.950 29.950 28.413 1.537 RESID 58 (Q): H 9.222 9.222 8.489 0.733 RESID 59 (Q): N 121.709 121.709 117.226 4.483 RESID 59 (Q): HA 4.589 4.589 4.269 0.320 RESID 59 (Q): CA 57.609 57.609 57.296 0.313 RESID 59 (Q): CB 29.717 29.717 29.476 0.241 RESID 59 (Q): H 9.200 9.200 7.822 1.378 RESID 60 (C): N 119.482 119.482 116.613 2.869 RESID 60 (C): HA 4.794 4.794 4.644 0.150 RESID 60 (C): CA 59.458 59.458 59.011 0.447 RESID 60 (C): CB 32.179 32.179 30.030 2.149 RESID 60 (C): H 8.566 8.566 7.383 1.183 RESID 61 (Q): N 115.153 115.153 117.363 -2.210 RESID 61 (Q): HA 4.153 4.153 3.982 0.171 RESID 61 (Q): CA 57.979 57.979 57.050 0.929 RESID 61 (Q): CB 25.342 25.342 27.238 -1.895 RESID 61 (Q): H 7.672 7.672 8.235 -0.563 RESID 62 (A): N 124.669 124.669 119.333 5.336 RESID 62 (A): HA 4.437 4.437 4.602 -0.165 RESID 62 (A): CA 52.064 52.064 50.733 1.331 RESID 62 (A): CB 20.822 20.822 21.479 -0.657 RESID 62 (A): H 8.728 8.728 7.578 1.150 RESID 63 (E): N 119.649 119.649 119.456 0.193 RESID 63 (E): HA 4.037 4.037 4.083 -0.046 RESID 63 (E): CA 57.332 57.332 57.025 0.307 RESID 63 (E): CB 29.262 29.262 29.009 0.253 RESID 63 (E): H 8.523 8.523 8.367 0.156 RESID 64 (A): N 128.762 128.762 127.860 0.902 RESID 64 (A): HA 4.386 4.386 4.311 0.075 RESID 64 (A): CA 50.354 50.354 51.835 -1.481 RESID 64 (A): CB 18.335 18.335 19.350 -1.015 RESID 64 (A): H 8.581 8.581 8.287 0.294 RESID 65 (K): N 122.223 122.223 122.507 -0.284 RESID 65 (K): HA 4.081 4.081 4.042 0.039 RESID 65 (K): CA 57.055 57.055 58.383 -1.328 RESID 65 (K): CB 32.306 32.306 32.754 -0.448 RESID 65 (K): H 8.175 8.175 8.529 -0.354 RESID 66 (C): N 117.296 117.296 117.328 -0.032 RESID 66 (C): HA 4.692 4.692 4.792 -0.100 RESID 66 (C): CA 53.727 53.727 55.871 -2.144 RESID 66 (C): H 8.790 8.790 8.114 0.676 RESID 67 (P): HA 4.397 4.397 4.476 -0.079 RESID 67 (P): CA 62.829 62.829 62.794 0.035 RESID 67 (P): CB 31.785 31.785 30.950 0.835 RESID 68 (K): N 121.724 121.724 126.152 -4.428 RESID 68 (K): HA 4.285 4.285 4.608 -0.323 RESID 68 (K): CA 54.929 54.929 55.248 -0.319 RESID 68 (K): CB 33.327 33.327 33.428 -0.101 RESID 68 (K): H 8.662 8.662 8.430 0.232 RESID 69 (L): N 125.851 125.851 125.594 0.257 RESID 69 (L): HA 4.474 4.474 5.114 -0.640 RESID 69 (L): CA 54.454 54.454 54.144 0.310 RESID 69 (L): CB 41.720 41.720 43.390 -1.670 RESID 69 (L): H 8.320 8.320 8.444 -0.124 RESID 70 (L): N 128.488 128.488 122.311 6.177 RESID 70 (L): HA 4.648 4.648 4.968 -0.320 RESID 70 (L): CA 53.127 53.127 51.968 1.159 RESID 70 (L): CB 42.832 42.832 43.488 -0.656 RESID 70 (L): H 8.677 8.677 8.108 0.569 RESID 71 (P): HA 4.276 4.276 4.367 -0.091 RESID 71 (P): CA 64.790 64.790 64.930 -0.140 RESID 71 (P): CB 31.460 31.460 31.755 -0.295 RESID 72 (C): N 112.135 112.135 117.712 -5.577 RESID 72 (C): HA 4.274 4.274 4.471 -0.197 RESID 72 (C): CA 57.194 57.194 58.340 -1.146 RESID 72 (C): CB 31.085 31.085 27.287 3.798 RESID 72 (C): H 7.204 7.204 7.723 -0.519 RESID 73 (L): N 114.341 114.341 121.031 -6.690 RESID 73 (L): HA 3.868 3.868 3.902 -0.034 RESID 73 (L): CA 56.500 56.500 55.693 0.807 RESID 73 (L): CB 37.671 37.671 38.723 -1.052 RESID 73 (L): H 8.043 8.043 7.442 0.601 RESID 74 (H): N 120.386 120.386 117.520 2.866 RESID 74 (H): HA 4.990 4.990 5.013 -0.023 RESID 74 (H): CA 58.672 58.672 54.503 4.169 RESID 74 (H): CB 31.354 31.354 34.485 -3.131 RESID 74 (H): H 7.831 7.831 7.826 0.005 RESID 75 (T): N 118.963 118.963 118.004 0.959 RESID 75 (T): HA 4.730 4.730 4.681 0.049 RESID 75 (T): CA 62.185 62.185 62.717 -0.532 RESID 75 (T): CB 69.640 69.640 69.240 0.400 RESID 75 (T): H 8.889 8.889 8.450 0.439 RESID 76 (L): N 128.330 128.330 126.591 1.739 RESID 76 (L): HA 5.933 5.933 4.914 1.019 RESID 76 (L): CA 51.509 51.509 53.532 -2.023 RESID 76 (L): CB 46.194 46.194 47.451 -1.257 RESID 76 (L): H 8.767 8.767 8.757 0.010 RESID 77 (C): N 119.360 119.360 116.957 2.403 RESID 77 (C): HA 4.732 4.732 5.544 -0.812 RESID 77 (C): CA 56.870 56.870 55.485 1.385 RESID 77 (C): CB 31.698 31.698 30.648 1.050 RESID 77 (C): H 9.510 9.510 8.239 1.271 RESID 78 (S): N 114.841 114.841 117.400 -2.559 RESID 78 (S): HA 4.037 4.037 4.103 -0.066 RESID 78 (S): CA 61.756 61.756 61.940 -0.184 RESID 78 (S): CB 62.254 62.254 62.690 -0.436 RESID 78 (S): H 8.593 8.593 8.600 -0.007 RESID 79 (G): N 111.904 111.904 109.426 2.478 RESID 79 (G): CA 46.777 46.777 46.988 -0.211 RESID 79 (G): H 8.391 8.391 8.575 -0.184 RESID 80 (C): N 126.807 126.807 120.776 6.031 RESID 80 (C): HA 3.954 3.954 4.166 -0.212 RESID 80 (C): CA 65.189 65.189 63.412 1.777 RESID 80 (C): CB 28.846 28.846 27.853 0.993 RESID 80 (C): H 9.039 9.039 7.444 1.595 RESID 81 (L): N 120.440 120.440 122.291 -1.851 RESID 81 (L): HA 4.132 4.132 4.243 -0.111 RESID 81 (L): CA 57.443 57.443 58.017 -0.574 RESID 81 (L): CB 41.782 41.782 42.260 -0.478 RESID 81 (L): H 8.109 8.109 7.714 0.395 RESID 82 (E): N 120.149 120.149 116.056 4.093 RESID 82 (E): HA 4.037 4.037 4.090 -0.053 RESID 82 (E): CA 59.319 59.319 58.935 0.384 RESID 82 (E): CB 28.927 28.927 29.929 -1.002 RESID 82 (E): H 8.432 8.432 8.354 0.078 RESID 83 (A): N 120.334 120.334 121.663 -1.329 RESID 83 (A): HA 4.299 4.299 4.354 -0.055 RESID 83 (A): CA 53.543 53.543 53.812 -0.269 RESID 83 (A): CB 18.334 18.334 19.570 -1.236 RESID 83 (A): H 7.715 7.715 7.736 -0.021 RESID 84 (S): N 112.368 112.368 114.458 -2.090 RESID 84 (S): HA 4.494 4.494 4.614 -0.120 RESID 84 (S): CA 58.210 58.210 57.550 0.660 RESID 84 (S): CB 63.837 63.837 62.850 0.987 RESID 84 (S): H 7.570 7.570 8.397 -0.827 RESID 85 (G): N 110.612 110.612 109.702 0.910 RESID 85 (G): CA 46.841 46.841 45.203 1.638 RESID 85 (G): H 7.955 7.955 7.361 0.594 RESID 86 (M): N 113.856 113.856 121.579 -7.723 RESID 86 (M): HA 3.804 3.804 4.457 -0.653 RESID 86 (M): CA 55.160 55.160 55.511 -0.351 RESID 86 (M): CB 28.494 28.494 32.091 -3.597 RESID 86 (M): H 8.489 8.489 8.327 0.162 RESID 87 (Q): N 116.394 116.394 118.933 -2.539 RESID 87 (Q): HA 4.449 4.449 4.600 -0.151 RESID 87 (Q): CA 53.404 53.404 54.571 -1.167 RESID 87 (Q): CB 30.964 30.964 31.519 -0.555 RESID 87 (Q): H 7.188 7.188 7.523 -0.335 RESID 88 (C): N 124.484 124.484 118.390 6.094 RESID 88 (C): HA 4.300 4.300 4.995 -0.695 RESID 88 (C): CA 57.101 57.101 54.791 2.310 RESID 88 (C): CB 31.117 31.117 28.006 3.111 RESID 88 (C): H 8.616 8.616 8.702 -0.086 RESID 89 (P): HA 4.509 4.509 4.467 0.042 RESID 89 (P): CA 63.715 63.715 64.220 -0.505 RESID 89 (P): CB 31.717 31.717 32.379 -0.662 RESID 90 (I): N 123.484 123.484 117.135 6.349 RESID 90 (I): HA 3.783 3.783 3.670 0.113 RESID 90 (I): CA 62.878 62.878 64.295 -1.417 RESID 90 (I): CB 37.483 37.483 37.583 -0.100 RESID 90 (I): H 8.908 8.908 8.096 0.812 RESID 91 (C): N 120.890 120.890 113.005 7.885 RESID 91 (C): HA 4.517 4.517 4.503 0.014 RESID 91 (C): CA 60.891 60.891 58.082 2.809 RESID 91 (C): CB 31.244 31.244 28.958 2.286 RESID 91 (C): H 8.587 8.587 7.439 1.148 RESID 92 (Q): N 116.563 116.563 120.375 -3.812 RESID 92 (Q): HA 4.132 4.132 4.410 -0.278 RESID 92 (Q): CA 56.824 56.824 56.504 0.320 RESID 92 (Q): CB 27.216 27.216 30.298 -3.082 RESID 92 (Q): H 7.787 7.787 7.743 0.044 RESID 93 (A): N 125.273 125.273 124.063 1.210 RESID 93 (A): HA 4.561 4.561 4.385 0.176 RESID 93 (A): CA 50.862 50.862 50.745 0.117 RESID 93 (A): CB 18.415 18.415 18.609 -0.194 RESID 93 (A): H 8.031 8.031 8.246 -0.215 RESID 94 (P): HA 4.538 4.538 4.534 0.004 RESID 94 (P): CA 62.513 62.513 62.780 -0.267 RESID 94 (P): CB 31.684 31.684 32.188 -0.504 RESID 95 (W): N 121.986 121.986 124.585 -2.599 RESID 95 (W): HA 5.042 5.042 4.617 0.425 RESID 95 (W): CA 54.005 54.005 56.011 -2.006 RESID 95 (W): CB 28.846 28.846 29.079 -0.233 RESID 95 (W): H 8.012 8.012 8.436 -0.424 RESID 96 (P): CA 62.690 62.690 63.021 -0.331 RESID 96 (P): CB 31.770 31.770 30.178 1.591 RESID 97 (L): N 122.075 122.075 120.578 1.497 RESID 97 (L): HA 4.299 4.299 4.126 0.173 RESID 97 (L): CA 55.206 55.206 56.561 -1.355 RESID 97 (L): CB 42.046 42.046 41.856 0.190 RESID 97 (L): H 8.145 8.145 8.377 -0.232 RESID 98 (G): N 110.020 110.020 107.509 2.511 RESID 98 (G): CA 45.085 45.085 45.847 -0.762 RESID 98 (G): H 8.444 8.444 8.397 0.047 RESID 99 (A): N 123.511 123.511 122.154 1.357 RESID 99 (A): HA 4.299 4.299 4.480 -0.181 RESID 99 (A): CA 52.249 52.249 52.084 0.165 RESID 99 (A): CB 18.936 18.936 20.667 -1.731 RESID 99 (A): H 8.176 8.176 7.602 0.574 RESID 100 (D): N 119.098 119.098 121.022 -1.924 RESID 100 (D): HA 4.561 4.561 4.864 -0.303 RESID 100 (D): CA 53.912 53.912 53.564 0.348 RESID 100 (D): CB 40.580 40.580 42.422 -1.842 RESID 100 (D): H 8.383 8.383 8.279 0.104 RESID 101 (T): N 116.696 116.696 116.611 0.085 RESID 101 (T): HA 4.517 4.517 4.838 -0.321 RESID 101 (T): CA 59.551 59.551 59.266 0.285 RESID 101 (T): CB 69.589 69.589 68.633 0.956 RESID 101 (T): H 8.017 8.017 7.940 0.077 RESID 102 (P): HA 4.336 4.336 4.343 -0.007 RESID 102 (P): CA 62.884 62.884 63.814 -0.930 RESID 102 (P): CB 31.767 31.767 31.792 -0.025 RESID 103 (A): N 125.184 125.184 122.481 2.703 RESID 103 (A): HA 4.285 4.285 4.309 -0.024 RESID 103 (A): CA 52.017 52.017 51.964 0.053 RESID 103 (A): CB 18.974 18.974 17.702 1.272 RESID 103 (A): H 8.333 8.333 7.834 0.499 N HA C CA CB H RESID 51 (E): -1.006 0.147 ----- -0.475 0.259 -0.763 RESID 52 (F): 5.351 0.436 ----- -1.484 0.150 0.036 RESID 53 (Q): 1.778 0.767 ----- -0.747 0.275 0.569 RESID 54 (F): 3.061 -0.109 ----- -0.412 -0.108 0.167 RESID 55 (L): -2.200 -0.308 ----- -0.601 -1.333 -0.069 RESID 56 (R): -4.953 -0.046 ----- -0.525 -0.494 -0.307 RESID 57 (C): -2.347 -0.274 ----- -1.019 1.827 0.243 RESID 58 (Q): 0.687 0.119 ----- 0.687 1.537 0.733 RESID 59 (Q): 4.483 0.320 ----- 0.313 0.241 1.378 RESID 60 (C): 2.869 0.150 ----- 0.447 2.149 1.183 RESID 61 (Q): -2.210 0.171 ----- 0.929 -1.895 -0.563 RESID 62 (A): 5.336 -0.165 ----- 1.331 -0.657 1.150 RESID 63 (E): 0.193 -0.046 ----- 0.307 0.253 0.156 RESID 64 (A): 0.902 0.075 ----- -1.481 -1.015 0.294 RESID 65 (K): -0.284 0.039 ----- -1.328 -0.448 -0.354 RESID 66 (C): -0.032 -0.100 ----- -2.144 ----- 0.676 RESID 67 (P): ----- -0.079 ----- 0.035 0.835 ----- RESID 68 (K): -4.428 -0.323 ----- -0.319 -0.101 0.232 RESID 69 (L): 0.257 -0.640 ----- 0.310 -1.670 -0.124 RESID 70 (L): 6.177 -0.320 ----- 1.159 -0.656 0.569 RESID 71 (P): ----- -0.091 ----- -0.140 -0.295 ----- RESID 72 (C): -5.577 -0.197 ----- -1.146 3.798 -0.519 RESID 73 (L): -6.690 -0.034 ----- 0.807 -1.052 0.601 RESID 74 (H): 2.866 -0.023 ----- 4.169 -3.131 0.005 RESID 75 (T): 0.959 0.049 ----- -0.532 0.400 0.439 RESID 76 (L): 1.739 1.019 ----- -2.023 -1.257 0.010 RESID 77 (C): 2.403 -0.812 ----- 1.385 1.050 1.271 RESID 78 (S): -2.559 -0.066 ----- -0.184 -0.436 -0.007 RESID 79 (G): 2.478 ----- ----- -0.211 ----- -0.184 RESID 80 (C): 6.031 -0.212 ----- 1.777 0.993 1.595 RESID 81 (L): -1.851 -0.111 ----- -0.574 -0.478 0.395 RESID 82 (E): 4.093 -0.053 ----- 0.384 -1.002 0.078 RESID 83 (A): -1.329 -0.055 ----- -0.269 -1.236 -0.021 RESID 84 (S): -2.090 -0.120 ----- 0.660 0.987 -0.827 RESID 85 (G): 0.910 ----- ----- 1.638 ----- 0.594 RESID 86 (M): -7.723 -0.653 ----- -0.351 -3.597 0.162 RESID 87 (Q): -2.539 -0.151 ----- -1.167 -0.555 -0.335 RESID 88 (C): 6.094 -0.695 ----- 2.310 3.111 -0.086 RESID 89 (P): ----- 0.042 ----- -0.505 -0.662 ----- RESID 90 (I): 6.349 0.113 ----- -1.417 -0.100 0.812 RESID 91 (C): 7.885 0.014 ----- 2.809 2.286 1.148 RESID 92 (Q): -3.812 -0.278 ----- 0.320 -3.082 0.044 RESID 93 (A): 1.210 0.176 ----- 0.117 -0.194 -0.215 RESID 94 (P): ----- 0.004 ----- -0.267 -0.504 ----- RESID 95 (W): -2.599 0.425 ----- -2.006 -0.233 -0.424 RESID 96 (P): ----- ----- ----- -0.331 1.591 ----- RESID 97 (L): 1.497 0.173 ----- -1.355 0.190 -0.232 RESID 98 (G): 2.511 ----- ----- -0.762 ----- 0.047 RESID 99 (A): 1.357 -0.181 ----- 0.165 -1.731 0.574 RESID 100 (D): -1.924 -0.303 ----- 0.348 -1.842 0.104 RESID 101 (T): 0.085 -0.321 ----- 0.285 0.956 0.077 RESID 102 (P): ----- -0.007 ----- -0.930 -0.025 ----- RESID 103 (A): 2.703 -0.024 ----- 0.053 1.272 0.499 DATA CS_STAT_INFO N RMS: 3.597 ppm Count: 48 Average Difference: -0.506 +/- 3.599 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 56 Average Difference: 0.024 +/- 0.324 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: 1.189 ppm Count: 54 Average Difference: 0.022 +/- 1.200 ppm DATA CS_STAT_INFO CB RMS: 1.449 ppm Count: 50 Average Difference: 0.117 +/- 1.459 ppm DATA CS_STAT_INFO HN RMS: 0.594 ppm Count: 48 Average Difference: -0.220 +/- 0.558 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 50 (E): N 120.583 120.583 120.179 0.404 RESID 50 (E): HA 4.168 4.168 4.757 -0.589 RESID 50 (E): CA 56.824 56.824 55.920 0.904 RESID 50 (E): CB 29.718 29.718 30.962 -1.244 RESID 50 (E): H 8.300 8.300 8.230 0.070 RESID 51 (E): N 121.142 121.142 120.718 0.424 RESID 51 (E): HA 4.124 4.124 4.733 -0.609 RESID 51 (E): CA 56.362 56.362 56.081 0.281 RESID 51 (E): CB 29.727 29.727 31.082 -1.355 RESID 51 (E): H 8.140 8.140 8.619 -0.479 RESID 52 (F): N 120.500 120.500 120.840 -0.340 RESID 52 (F): HA 4.515 4.515 4.708 -0.193 RESID 52 (F): CA 57.409 57.409 57.257 0.152 RESID 52 (F): CB 39.326 39.326 41.168 -1.842 RESID 52 (F): H 8.106 8.106 8.616 -0.510 RESID 53 (Q): N 121.616 121.616 123.199 -1.583 RESID 53 (Q): HA 4.212 4.212 4.745 -0.533 RESID 53 (Q): CA 55.345 55.345 55.425 -0.080 RESID 53 (Q): CB 29.357 29.357 28.908 0.449 RESID 53 (Q): H 8.047 8.047 8.168 -0.121 RESID 54 (F): N 120.217 120.217 119.813 0.404 RESID 54 (F): HA 4.648 4.648 4.939 -0.291 RESID 54 (F): CA 56.824 56.824 57.101 -0.277 RESID 54 (F): CB 39.522 39.522 40.047 -0.525 RESID 54 (F): H 7.956 7.956 8.732 -0.776 RESID 55 (L): N 123.391 123.391 118.988 4.403 RESID 55 (L): HA 4.386 4.386 4.571 -0.185 RESID 55 (L): CA 54.421 54.421 53.064 1.357 RESID 55 (L): CB 43.024 43.024 44.426 -1.402 RESID 55 (L): H 8.567 8.567 8.024 0.543 RESID 56 (R): N 120.442 120.442 118.765 1.677 RESID 56 (R): HA 4.569 4.569 4.645 -0.076 RESID 56 (R): CA 54.553 54.553 55.080 -0.527 RESID 56 (R): CB 31.817 31.817 33.509 -1.692 RESID 56 (R): H 8.101 8.101 8.287 -0.186 RESID 57 (C): N 123.891 123.891 123.623 0.268 RESID 57 (C): HA 3.953 3.953 4.360 -0.407 RESID 57 (C): CA 59.135 59.135 58.794 0.341 RESID 57 (C): CB 31.290 31.290 29.054 2.236 RESID 57 (C): H 8.828 8.828 8.387 0.441 RESID 58 (Q): N 128.172 128.172 128.601 -0.429 RESID 58 (Q): HA 4.121 4.121 4.067 0.054 RESID 58 (Q): CA 58.528 58.528 58.224 0.304 RESID 58 (Q): CB 29.950 29.950 28.762 1.188 RESID 58 (Q): H 9.222 9.222 8.689 0.533 RESID 59 (Q): N 121.709 121.709 118.601 3.108 RESID 59 (Q): HA 4.589 4.589 4.277 0.312 RESID 59 (Q): CA 57.609 57.609 57.618 -0.009 RESID 59 (Q): CB 29.717 29.717 29.263 0.454 RESID 59 (Q): H 9.200 9.200 8.273 0.927 RESID 60 (C): N 119.482 119.482 116.285 3.197 RESID 60 (C): HA 4.794 4.794 4.656 0.138 RESID 60 (C): CA 59.458 59.458 58.303 1.155 RESID 60 (C): CB 32.179 32.179 29.877 2.302 RESID 60 (C): H 8.566 8.566 7.402 1.164 RESID 61 (Q): N 115.153 115.153 118.267 -3.114 RESID 61 (Q): HA 4.153 4.153 4.014 0.139 RESID 61 (Q): CA 57.979 57.979 57.028 0.952 RESID 61 (Q): CB 25.342 25.342 27.135 -1.793 RESID 61 (Q): H 7.672 7.672 8.250 -0.578 RESID 62 (A): N 124.669 124.669 119.120 5.549 RESID 62 (A): HA 4.437 4.437 4.680 -0.243 RESID 62 (A): CA 52.064 52.064 50.958 1.106 RESID 62 (A): CB 20.822 20.822 21.445 -0.623 RESID 62 (A): H 8.728 8.728 7.408 1.320 RESID 63 (E): N 119.649 119.649 120.144 -0.495 RESID 63 (E): HA 4.037 4.037 4.189 -0.152 RESID 63 (E): CA 57.332 57.332 57.652 -0.320 RESID 63 (E): CB 29.262 29.262 29.796 -0.534 RESID 63 (E): H 8.523 8.523 8.573 -0.050 RESID 64 (A): N 128.762 128.762 127.394 1.368 RESID 64 (A): HA 4.386 4.386 4.271 0.115 RESID 64 (A): CA 50.354 50.354 52.047 -1.694 RESID 64 (A): CB 18.335 18.335 19.579 -1.244 RESID 64 (A): H 8.581 8.581 8.343 0.238 RESID 65 (K): N 122.223 122.223 121.481 0.742 RESID 65 (K): HA 4.081 4.081 4.105 -0.024 RESID 65 (K): CA 57.055 57.055 58.139 -1.084 RESID 65 (K): CB 32.306 32.306 32.892 -0.586 RESID 65 (K): H 8.175 8.175 8.647 -0.472 RESID 66 (C): N 117.296 117.296 115.810 1.486 RESID 66 (C): HA 4.692 4.692 4.809 -0.117 RESID 66 (C): CA 53.727 53.727 55.695 -1.968 RESID 66 (C): H 8.790 8.790 7.871 0.919 RESID 67 (P): HA 4.397 4.397 4.443 -0.046 RESID 67 (P): CA 62.829 62.829 62.959 -0.130 RESID 67 (P): CB 31.785 31.785 30.773 1.012 RESID 68 (K): N 121.724 121.724 124.411 -2.687 RESID 68 (K): HA 4.285 4.285 4.592 -0.307 RESID 68 (K): CA 54.929 54.929 54.817 0.112 RESID 68 (K): CB 33.327 33.327 33.045 0.282 RESID 68 (K): H 8.662 8.662 8.000 0.662 RESID 69 (L): N 125.851 125.851 126.028 -0.177 RESID 69 (L): HA 4.474 4.474 5.059 -0.585 RESID 69 (L): CA 54.454 54.454 54.029 0.425 RESID 69 (L): CB 41.720 41.720 44.034 -2.314 RESID 69 (L): H 8.320 8.320 8.433 -0.113 RESID 70 (L): N 128.488 128.488 123.802 4.686 RESID 70 (L): HA 4.648 4.648 4.910 -0.262 RESID 70 (L): CA 53.127 53.127 51.742 1.385 RESID 70 (L): CB 42.832 42.832 42.744 0.088 RESID 70 (L): H 8.677 8.677 8.079 0.598 RESID 71 (P): HA 4.276 4.276 4.349 -0.073 RESID 71 (P): CA 64.790 64.790 65.117 -0.327 RESID 71 (P): CB 31.460 31.460 31.715 -0.255 RESID 72 (C): N 112.135 112.135 118.090 -5.955 RESID 72 (C): HA 4.274 4.274 4.479 -0.205 RESID 72 (C): CA 57.194 57.194 57.953 -0.759 RESID 72 (C): CB 31.085 31.085 26.236 4.849 RESID 72 (C): H 7.204 7.204 7.670 -0.466 RESID 73 (L): N 114.341 114.341 121.602 -7.261 RESID 73 (L): HA 3.868 3.868 3.881 -0.013 RESID 73 (L): CA 56.500 56.500 55.939 0.561 RESID 73 (L): CB 37.671 37.671 39.595 -1.924 RESID 73 (L): H 8.043 8.043 7.570 0.473 RESID 74 (H): N 120.386 120.386 118.126 2.260 RESID 74 (H): HA 4.990 4.990 4.947 0.043 RESID 74 (H): CA 58.672 58.672 54.595 4.077 RESID 74 (H): CB 31.354 31.354 34.572 -3.218 RESID 74 (H): H 7.831 7.831 7.870 -0.039 RESID 75 (T): N 118.963 118.963 118.218 0.745 RESID 75 (T): HA 4.730 4.730 4.549 0.181 RESID 75 (T): CA 62.185 62.185 62.372 -0.187 RESID 75 (T): CB 69.640 69.640 69.591 0.049 RESID 75 (T): H 8.889 8.889 8.709 0.180 RESID 76 (L): N 128.330 128.330 126.723 1.607 RESID 76 (L): HA 5.933 5.933 4.959 0.974 RESID 76 (L): CA 51.509 51.509 53.322 -1.813 RESID 76 (L): CB 46.194 46.194 47.357 -1.163 RESID 76 (L): H 8.767 8.767 8.545 0.222 RESID 77 (C): N 119.360 119.360 115.323 4.037 RESID 77 (C): HA 4.732 4.732 5.369 -0.637 RESID 77 (C): CA 56.870 56.870 56.477 0.393 RESID 77 (C): CB 31.698 31.698 30.978 0.720 RESID 77 (C): H 9.510 9.510 8.165 1.345 RESID 78 (S): N 114.841 114.841 117.338 -2.497 RESID 78 (S): HA 4.037 4.037 4.061 -0.024 RESID 78 (S): CA 61.756 61.756 61.623 0.133 RESID 78 (S): CB 62.254 62.254 62.562 -0.308 RESID 78 (S): H 8.593 8.593 8.973 -0.380 RESID 79 (G): N 111.904 111.904 109.655 2.249 RESID 79 (G): CA 46.777 46.777 46.935 -0.158 RESID 79 (G): H 8.391 8.391 8.815 -0.424 RESID 80 (C): N 126.807 126.807 121.115 5.692 RESID 80 (C): HA 3.954 3.954 4.252 -0.298 RESID 80 (C): CA 65.189 65.189 63.849 1.340 RESID 80 (C): CB 28.846 28.846 27.584 1.262 RESID 80 (C): H 9.039 9.039 7.866 1.173 RESID 81 (L): N 120.440 120.440 122.144 -1.704 RESID 81 (L): HA 4.132 4.132 4.388 -0.256 RESID 81 (L): CA 57.443 57.443 57.729 -0.286 RESID 81 (L): CB 41.782 41.782 42.378 -0.596 RESID 81 (L): H 8.109 8.109 7.706 0.403 RESID 82 (E): N 120.149 120.149 117.026 3.123 RESID 82 (E): HA 4.037 4.037 4.059 -0.022 RESID 82 (E): CA 59.319 59.319 59.066 0.253 RESID 82 (E): CB 28.927 28.927 29.948 -1.021 RESID 82 (E): H 8.432 8.432 8.552 -0.120 RESID 83 (A): N 120.334 120.334 121.399 -1.065 RESID 83 (A): HA 4.299 4.299 4.391 -0.092 RESID 83 (A): CA 53.543 53.543 53.919 -0.376 RESID 83 (A): CB 18.334 18.334 19.279 -0.945 RESID 83 (A): H 7.715 7.715 7.776 -0.061 RESID 84 (S): N 112.368 112.368 113.115 -0.747 RESID 84 (S): HA 4.494 4.494 4.759 -0.265 RESID 84 (S): CA 58.210 58.210 56.400 1.810 RESID 84 (S): CB 63.837 63.837 63.030 0.807 RESID 84 (S): H 7.570 7.570 7.808 -0.238 RESID 85 (G): N 110.612 110.612 110.026 0.586 RESID 85 (G): CA 46.841 46.841 45.611 1.230 RESID 85 (G): H 7.955 7.955 7.285 0.670 RESID 86 (M): N 113.856 113.856 120.758 -6.902 RESID 86 (M): HA 3.804 3.804 4.495 -0.691 RESID 86 (M): CA 55.160 55.160 55.028 0.132 RESID 86 (M): CB 28.494 28.494 32.362 -3.868 RESID 86 (M): H 8.489 8.489 8.352 0.137 RESID 87 (Q): N 116.394 116.394 119.362 -2.968 RESID 87 (Q): HA 4.449 4.449 4.537 -0.088 RESID 87 (Q): CA 53.404 53.404 54.948 -1.544 RESID 87 (Q): CB 30.964 30.964 31.166 -0.202 RESID 87 (Q): H 7.188 7.188 7.548 -0.360 RESID 88 (C): N 124.484 124.484 118.902 5.582 RESID 88 (C): HA 4.300 4.300 4.884 -0.584 RESID 88 (C): CA 57.101 57.101 55.101 2.000 RESID 88 (C): CB 31.117 31.117 28.655 2.462 RESID 88 (C): H 8.616 8.616 8.680 -0.064 RESID 89 (P): HA 4.509 4.509 4.315 0.194 RESID 89 (P): CA 63.715 63.715 63.875 -0.160 RESID 89 (P): CB 31.717 31.717 31.918 -0.201 RESID 90 (I): N 123.484 123.484 120.319 3.165 RESID 90 (I): HA 3.783 3.783 3.764 0.019 RESID 90 (I): CA 62.878 62.878 64.138 -1.260 RESID 90 (I): CB 37.483 37.483 37.590 -0.107 RESID 90 (I): H 8.908 8.908 8.280 0.628 RESID 91 (C): N 120.890 120.890 115.840 5.050 RESID 91 (C): HA 4.517 4.517 4.202 0.315 RESID 91 (C): CA 60.891 60.891 58.083 2.808 RESID 91 (C): CB 31.244 31.244 27.654 3.590 RESID 91 (C): H 8.587 8.587 7.717 0.870 RESID 92 (Q): N 116.563 116.563 121.670 -5.107 RESID 92 (Q): HA 4.132 4.132 4.284 -0.152 RESID 92 (Q): CA 56.824 56.824 56.791 0.033 RESID 92 (Q): CB 27.216 27.216 29.035 -1.819 RESID 92 (Q): H 7.787 7.787 7.347 0.440 RESID 93 (A): N 125.273 125.273 124.478 0.795 RESID 93 (A): HA 4.561 4.561 4.385 0.176 RESID 93 (A): CA 50.862 50.862 50.839 0.023 RESID 93 (A): CB 18.415 18.415 18.623 -0.208 RESID 93 (A): H 8.031 8.031 8.011 0.020 RESID 94 (P): HA 4.538 4.538 4.535 0.003 RESID 94 (P): CA 62.513 62.513 63.065 -0.552 RESID 94 (P): CB 31.684 31.684 32.337 -0.654 RESID 95 (W): N 121.986 121.986 123.278 -1.292 RESID 95 (W): HA 5.042 5.042 4.927 0.115 RESID 95 (W): CA 54.005 54.005 54.691 -0.686 RESID 95 (W): CB 28.846 28.846 30.290 -1.444 RESID 95 (W): H 8.012 8.012 8.221 -0.209 RESID 96 (P): CA 62.690 62.690 62.701 -0.011 RESID 96 (P): CB 31.770 31.770 32.004 -0.234 RESID 97 (L): N 122.075 122.075 124.778 -2.703 RESID 97 (L): HA 4.299 4.299 4.116 0.183 RESID 97 (L): CA 55.206 55.206 56.098 -0.892 RESID 97 (L): CB 42.046 42.046 42.002 0.044 RESID 97 (L): H 8.145 8.145 8.606 -0.461 RESID 98 (G): N 110.020 110.020 111.903 -1.883 RESID 98 (G): CA 45.085 45.085 45.565 -0.479 RESID 98 (G): H 8.444 8.444 8.621 -0.177 RESID 99 (A): N 123.511 123.511 125.197 -1.686 RESID 99 (A): HA 4.299 4.299 4.419 -0.120 RESID 99 (A): CA 52.249 52.249 51.977 0.272 RESID 99 (A): CB 18.936 18.936 19.328 -0.392 RESID 99 (A): H 8.176 8.176 8.191 -0.015 RESID 100 (D): N 119.098 119.098 121.662 -2.564 RESID 100 (D): HA 4.561 4.561 4.563 -0.002 RESID 100 (D): CA 53.912 53.912 54.108 -0.197 RESID 100 (D): CB 40.580 40.580 41.696 -1.116 RESID 100 (D): H 8.383 8.383 8.441 -0.058 RESID 101 (T): N 116.696 116.696 114.247 2.449 RESID 101 (T): HA 4.517 4.517 4.572 -0.055 RESID 101 (T): CA 59.551 59.551 60.221 -0.670 RESID 101 (T): CB 69.589 69.589 69.491 0.098 RESID 101 (T): H 8.017 8.017 8.107 -0.090 RESID 102 (P): HA 4.336 4.336 4.401 -0.065 RESID 102 (P): CA 62.884 62.884 63.529 -0.645 RESID 102 (P): CB 31.767 31.767 32.210 -0.443 RESID 103 (A): N 125.184 125.184 122.365 2.819 RESID 103 (A): HA 4.285 4.285 4.291 -0.006 RESID 103 (A): CA 52.017 52.017 51.954 0.063 RESID 103 (A): CB 18.974 18.974 17.952 1.022 RESID 103 (A): H 8.333 8.333 7.956 0.377 N HA C CA CB H RESID 51 (E): 0.424 -0.609 ----- 0.281 -1.355 -0.479 RESID 52 (F): -0.340 -0.193 ----- 0.152 -1.842 -0.510 RESID 53 (Q): -1.583 -0.533 ----- -0.080 0.449 -0.121 RESID 54 (F): 0.404 -0.291 ----- -0.277 -0.525 -0.776 RESID 55 (L): 4.403 -0.185 ----- 1.357 -1.402 0.543 RESID 56 (R): 1.677 -0.076 ----- -0.527 -1.692 -0.186 RESID 57 (C): 0.268 -0.407 ----- 0.341 2.236 0.441 RESID 58 (Q): -0.429 0.054 ----- 0.304 1.188 0.533 RESID 59 (Q): 3.108 0.312 ----- -0.009 0.454 0.927 RESID 60 (C): 3.197 0.138 ----- 1.155 2.302 1.164 RESID 61 (Q): -3.114 0.139 ----- 0.952 -1.793 -0.578 RESID 62 (A): 5.549 -0.243 ----- 1.106 -0.623 1.320 RESID 63 (E): -0.495 -0.152 ----- -0.320 -0.534 -0.050 RESID 64 (A): 1.368 0.115 ----- -1.694 -1.244 0.238 RESID 65 (K): 0.742 -0.024 ----- -1.084 -0.586 -0.472 RESID 66 (C): 1.486 -0.117 ----- -1.968 ----- 0.919 RESID 67 (P): ----- -0.046 ----- -0.130 1.012 ----- RESID 68 (K): -2.687 -0.307 ----- 0.112 0.282 0.662 RESID 69 (L): -0.177 -0.585 ----- 0.425 -2.314 -0.113 RESID 70 (L): 4.686 -0.262 ----- 1.385 0.088 0.598 RESID 71 (P): ----- -0.073 ----- -0.327 -0.255 ----- RESID 72 (C): -5.955 -0.205 ----- -0.759 4.849 -0.466 RESID 73 (L): -7.261 -0.013 ----- 0.561 -1.924 0.473 RESID 74 (H): 2.260 0.043 ----- 4.077 -3.218 -0.039 RESID 75 (T): 0.745 0.181 ----- -0.187 0.049 0.180 RESID 76 (L): 1.607 0.974 ----- -1.813 -1.163 0.222 RESID 77 (C): 4.037 -0.637 ----- 0.393 0.720 1.345 RESID 78 (S): -2.497 -0.024 ----- 0.133 -0.308 -0.380 RESID 79 (G): 2.249 ----- ----- -0.158 ----- -0.424 RESID 80 (C): 5.692 -0.298 ----- 1.340 1.262 1.173 RESID 81 (L): -1.704 -0.256 ----- -0.286 -0.596 0.403 RESID 82 (E): 3.123 -0.022 ----- 0.253 -1.021 -0.120 RESID 83 (A): -1.065 -0.092 ----- -0.376 -0.945 -0.061 RESID 84 (S): -0.747 -0.265 ----- 1.810 0.807 -0.238 RESID 85 (G): 0.586 ----- ----- 1.230 ----- 0.670 RESID 86 (M): -6.902 -0.691 ----- 0.132 -3.868 0.137 RESID 87 (Q): -2.968 -0.088 ----- -1.544 -0.202 -0.360 RESID 88 (C): 5.582 -0.584 ----- 2.000 2.462 -0.064 RESID 89 (P): ----- 0.194 ----- -0.160 -0.201 ----- RESID 90 (I): 3.165 0.019 ----- -1.260 -0.107 0.628 RESID 91 (C): 5.050 0.315 ----- 2.808 3.590 0.870 RESID 92 (Q): -5.107 -0.152 ----- 0.033 -1.819 0.440 RESID 93 (A): 0.795 0.176 ----- 0.023 -0.208 0.020 RESID 94 (P): ----- 0.003 ----- -0.552 -0.654 ----- RESID 95 (W): -1.292 0.115 ----- -0.686 -1.444 -0.209 RESID 96 (P): ----- ----- ----- -0.011 -0.234 ----- RESID 97 (L): -2.703 0.183 ----- -0.892 0.044 -0.461 RESID 98 (G): -1.883 ----- ----- -0.479 ----- -0.177 RESID 99 (A): -1.686 -0.120 ----- 0.272 -0.392 -0.015 RESID 100 (D): -2.564 -0.002 ----- -0.197 -1.116 -0.058 RESID 101 (T): 2.449 -0.055 ----- -0.670 0.098 -0.090 RESID 102 (P): ----- -0.065 ----- -0.645 -0.443 ----- RESID 103 (A): 2.819 -0.006 ----- 0.063 1.022 0.377 DATA CS_STAT_INFO N RMS: 3.152 ppm Count: 48 Average Difference: -0.307 +/- 3.170 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 56 Average Difference: 0.077 +/- 0.296 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: 1.085 ppm Count: 54 Average Difference: -0.120 +/- 1.089 ppm DATA CS_STAT_INFO CB RMS: 1.568 ppm Count: 50 Average Difference: 0.247 +/- 1.564 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 48 Average Difference: -0.165 +/- 0.536 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 50 (E): N 120.583 120.583 120.482 0.101 RESID 50 (E): HA 4.168 4.168 4.414 -0.246 RESID 50 (E): CA 56.824 56.824 56.572 0.252 RESID 50 (E): CB 29.718 29.718 30.602 -0.884 RESID 50 (E): H 8.300 8.300 8.246 0.054 RESID 51 (E): N 121.142 121.142 121.729 -0.587 RESID 51 (E): HA 4.124 4.124 4.383 -0.259 RESID 51 (E): CA 56.362 56.362 56.879 -0.517 RESID 51 (E): CB 29.727 29.727 30.538 -0.811 RESID 51 (E): H 8.140 8.140 8.707 -0.567 RESID 52 (F): N 120.500 120.500 120.714 -0.214 RESID 52 (F): HA 4.515 4.515 4.758 -0.243 RESID 52 (F): CA 57.409 57.409 57.316 0.093 RESID 52 (F): CB 39.326 39.326 40.810 -1.484 RESID 52 (F): H 8.106 8.106 7.832 0.274 RESID 53 (Q): N 121.616 121.616 122.277 -0.661 RESID 53 (Q): HA 4.212 4.212 4.280 -0.068 RESID 53 (Q): CA 55.345 55.345 55.603 -0.258 RESID 53 (Q): CB 29.357 29.357 29.340 0.017 RESID 53 (Q): H 8.047 8.047 7.657 0.390 RESID 54 (F): N 120.217 120.217 119.633 0.584 RESID 54 (F): HA 4.648 4.648 4.769 -0.121 RESID 54 (F): CA 56.824 56.824 57.192 -0.368 RESID 54 (F): CB 39.522 39.522 41.067 -1.545 RESID 54 (F): H 7.956 7.956 8.487 -0.531 RESID 55 (L): N 123.391 123.391 126.195 -2.804 RESID 55 (L): HA 4.386 4.386 4.416 -0.030 RESID 55 (L): CA 54.421 54.421 53.943 0.478 RESID 55 (L): CB 43.024 43.024 43.310 -0.286 RESID 55 (L): H 8.567 8.567 7.567 1.000 RESID 56 (R): N 120.442 120.442 124.658 -4.216 RESID 56 (R): HA 4.569 4.569 4.431 0.138 RESID 56 (R): CA 54.553 54.553 54.839 -0.286 RESID 56 (R): CB 31.817 31.817 32.649 -0.832 RESID 56 (R): H 8.101 8.101 8.255 -0.154 RESID 57 (C): N 123.891 123.891 122.361 1.530 RESID 57 (C): HA 3.953 3.953 4.369 -0.416 RESID 57 (C): CA 59.135 59.135 59.215 -0.080 RESID 57 (C): CB 31.290 31.290 29.511 1.779 RESID 57 (C): H 8.828 8.828 8.343 0.485 RESID 58 (Q): N 128.172 128.172 127.473 0.699 RESID 58 (Q): HA 4.121 4.121 4.086 0.035 RESID 58 (Q): CA 58.528 58.528 58.095 0.433 RESID 58 (Q): CB 29.950 29.950 28.515 1.435 RESID 58 (Q): H 9.222 9.222 8.655 0.567 RESID 59 (Q): N 121.709 121.709 118.542 3.167 RESID 59 (Q): HA 4.589 4.589 4.312 0.277 RESID 59 (Q): CA 57.609 57.609 58.108 -0.499 RESID 59 (Q): CB 29.717 29.717 29.398 0.319 RESID 59 (Q): H 9.200 9.200 8.140 1.060 RESID 60 (C): N 119.482 119.482 115.905 3.577 RESID 60 (C): HA 4.794 4.794 4.747 0.047 RESID 60 (C): CA 59.458 59.458 57.798 1.660 RESID 60 (C): CB 32.179 32.179 30.209 1.970 RESID 60 (C): H 8.566 8.566 7.613 0.953 RESID 61 (Q): N 115.153 115.153 119.324 -4.171 RESID 61 (Q): HA 4.153 4.153 3.989 0.164 RESID 61 (Q): CA 57.979 57.979 56.976 1.003 RESID 61 (Q): CB 25.342 25.342 26.478 -1.136 RESID 61 (Q): H 7.672 7.672 8.314 -0.642 RESID 62 (A): N 124.669 124.669 121.107 3.562 RESID 62 (A): HA 4.437 4.437 4.655 -0.218 RESID 62 (A): CA 52.064 52.064 51.241 0.823 RESID 62 (A): CB 20.822 20.822 21.910 -1.088 RESID 62 (A): H 8.728 8.728 7.805 0.923 RESID 63 (E): N 119.649 119.649 118.652 0.997 RESID 63 (E): HA 4.037 4.037 4.312 -0.275 RESID 63 (E): CA 57.332 57.332 57.020 0.312 RESID 63 (E): CB 29.262 29.262 29.586 -0.324 RESID 63 (E): H 8.523 8.523 8.540 -0.017 RESID 64 (A): N 128.762 128.762 128.339 0.423 RESID 64 (A): HA 4.386 4.386 4.320 0.066 RESID 64 (A): CA 50.354 50.354 51.547 -1.193 RESID 64 (A): CB 18.335 18.335 19.105 -0.770 RESID 64 (A): H 8.581 8.581 8.408 0.173 RESID 65 (K): N 122.223 122.223 123.911 -1.688 RESID 65 (K): HA 4.081 4.081 4.124 -0.043 RESID 65 (K): CA 57.055 57.055 58.602 -1.547 RESID 65 (K): CB 32.306 32.306 32.868 -0.562 RESID 65 (K): H 8.175 8.175 8.812 -0.637 RESID 66 (C): N 117.296 117.296 116.272 1.024 RESID 66 (C): HA 4.692 4.692 4.792 -0.100 RESID 66 (C): CA 53.727 53.727 55.559 -1.832 RESID 66 (C): H 8.790 8.790 7.947 0.843 RESID 67 (P): HA 4.397 4.397 4.393 0.004 RESID 67 (P): CA 62.829 62.829 62.770 0.059 RESID 67 (P): CB 31.785 31.785 30.713 1.072 RESID 68 (K): N 121.724 121.724 124.408 -2.684 RESID 68 (K): HA 4.285 4.285 4.516 -0.231 RESID 68 (K): CA 54.929 54.929 55.775 -0.846 RESID 68 (K): CB 33.327 33.327 33.904 -0.577 RESID 68 (K): H 8.662 8.662 7.966 0.696 RESID 69 (L): N 125.851 125.851 125.271 0.580 RESID 69 (L): HA 4.474 4.474 5.111 -0.637 RESID 69 (L): CA 54.454 54.454 53.645 0.809 RESID 69 (L): CB 41.720 41.720 43.852 -2.132 RESID 69 (L): H 8.320 8.320 8.482 -0.162 RESID 70 (L): N 128.488 128.488 124.048 4.440 RESID 70 (L): HA 4.648 4.648 4.870 -0.222 RESID 70 (L): CA 53.127 53.127 52.039 1.088 RESID 70 (L): CB 42.832 42.832 42.426 0.406 RESID 70 (L): H 8.677 8.677 8.157 0.520 RESID 71 (P): HA 4.276 4.276 4.334 -0.058 RESID 71 (P): CA 64.790 64.790 65.221 -0.431 RESID 71 (P): CB 31.460 31.460 31.726 -0.266 RESID 72 (C): N 112.135 112.135 117.911 -5.776 RESID 72 (C): HA 4.274 4.274 4.451 -0.177 RESID 72 (C): CA 57.194 57.194 57.751 -0.557 RESID 72 (C): CB 31.085 31.085 26.695 4.390 RESID 72 (C): H 7.204 7.204 7.676 -0.472 RESID 73 (L): N 114.341 114.341 121.563 -7.222 RESID 73 (L): HA 3.868 3.868 3.852 0.016 RESID 73 (L): CA 56.500 56.500 55.806 0.694 RESID 73 (L): CB 37.671 37.671 38.792 -1.121 RESID 73 (L): H 8.043 8.043 7.420 0.623 RESID 74 (H): N 120.386 120.386 119.460 0.926 RESID 74 (H): HA 4.990 4.990 4.910 0.080 RESID 74 (H): CA 58.672 58.672 54.778 3.894 RESID 74 (H): CB 31.354 31.354 33.939 -2.585 RESID 74 (H): H 7.831 7.831 7.922 -0.091 RESID 75 (T): N 118.963 118.963 117.852 1.111 RESID 75 (T): HA 4.730 4.730 4.583 0.147 RESID 75 (T): CA 62.185 62.185 62.165 0.020 RESID 75 (T): CB 69.640 69.640 69.604 0.036 RESID 75 (T): H 8.889 8.889 8.480 0.409 RESID 76 (L): N 128.330 128.330 126.700 1.630 RESID 76 (L): HA 5.933 5.933 4.868 1.065 RESID 76 (L): CA 51.509 51.509 53.691 -2.182 RESID 76 (L): CB 46.194 46.194 47.651 -1.458 RESID 76 (L): H 8.767 8.767 8.549 0.218 RESID 77 (C): N 119.360 119.360 115.466 3.894 RESID 77 (C): HA 4.732 4.732 5.459 -0.727 RESID 77 (C): CA 56.870 56.870 56.124 0.746 RESID 77 (C): CB 31.698 31.698 31.280 0.418 RESID 77 (C): H 9.510 9.510 8.138 1.372 RESID 78 (S): N 114.841 114.841 118.131 -3.290 RESID 78 (S): HA 4.037 4.037 4.007 0.030 RESID 78 (S): CA 61.756 61.756 62.544 -0.788 RESID 78 (S): CB 62.254 62.254 62.702 -0.448 RESID 78 (S): H 8.593 8.593 8.891 -0.298 RESID 79 (G): N 111.904 111.904 109.101 2.803 RESID 79 (G): CA 46.777 46.777 46.777 0.000 RESID 79 (G): H 8.391 8.391 8.468 -0.077 RESID 80 (C): N 126.807 126.807 120.602 6.205 RESID 80 (C): HA 3.954 3.954 4.159 -0.205 RESID 80 (C): CA 65.189 65.189 62.697 2.492 RESID 80 (C): CB 28.846 28.846 27.665 1.181 RESID 80 (C): H 9.039 9.039 7.478 1.561 RESID 81 (L): N 120.440 120.440 122.564 -2.124 RESID 81 (L): HA 4.132 4.132 4.139 -0.007 RESID 81 (L): CA 57.443 57.443 58.222 -0.779 RESID 81 (L): CB 41.782 41.782 42.333 -0.550 RESID 81 (L): H 8.109 8.109 8.198 -0.089 RESID 82 (E): N 120.149 120.149 116.774 3.375 RESID 82 (E): HA 4.037 4.037 4.049 -0.012 RESID 82 (E): CA 59.319 59.319 59.064 0.255 RESID 82 (E): CB 28.927 28.927 29.681 -0.754 RESID 82 (E): H 8.432 8.432 8.387 0.045 RESID 83 (A): N 120.334 120.334 121.461 -1.127 RESID 83 (A): HA 4.299 4.299 4.379 -0.080 RESID 83 (A): CA 53.543 53.543 54.138 -0.595 RESID 83 (A): CB 18.334 18.334 19.220 -0.886 RESID 83 (A): H 7.715 7.715 7.654 0.061 RESID 84 (S): N 112.368 112.368 113.150 -0.782 RESID 84 (S): HA 4.494 4.494 4.685 -0.191 RESID 84 (S): CA 58.210 58.210 57.302 0.908 RESID 84 (S): CB 63.837 63.837 63.258 0.579 RESID 84 (S): H 7.570 7.570 8.097 -0.527 RESID 85 (G): N 110.612 110.612 110.058 0.554 RESID 85 (G): CA 46.841 46.841 45.443 1.398 RESID 85 (G): H 7.955 7.955 7.272 0.683 RESID 86 (M): N 113.856 113.856 121.269 -7.413 RESID 86 (M): HA 3.804 3.804 4.400 -0.596 RESID 86 (M): CA 55.160 55.160 55.422 -0.262 RESID 86 (M): CB 28.494 28.494 32.034 -3.540 RESID 86 (M): H 8.489 8.489 8.333 0.156 RESID 87 (Q): N 116.394 116.394 119.309 -2.915 RESID 87 (Q): HA 4.449 4.449 4.544 -0.095 RESID 87 (Q): CA 53.404 53.404 55.413 -2.009 RESID 87 (Q): CB 30.964 30.964 31.573 -0.609 RESID 87 (Q): H 7.188 7.188 7.488 -0.300 RESID 88 (C): N 124.484 124.484 118.201 6.283 RESID 88 (C): HA 4.300 4.300 4.892 -0.592 RESID 88 (C): CA 57.101 57.101 55.330 1.771 RESID 88 (C): CB 31.117 31.117 29.066 2.051 RESID 88 (C): H 8.616 8.616 8.662 -0.046 RESID 89 (P): HA 4.509 4.509 4.436 0.073 RESID 89 (P): CA 63.715 63.715 64.343 -0.628 RESID 89 (P): CB 31.717 31.717 32.313 -0.596 RESID 90 (I): N 123.484 123.484 118.463 5.021 RESID 90 (I): HA 3.783 3.783 3.771 0.012 RESID 90 (I): CA 62.878 62.878 64.410 -1.532 RESID 90 (I): CB 37.483 37.483 37.552 -0.069 RESID 90 (I): H 8.908 8.908 8.191 0.717 RESID 91 (C): N 120.890 120.890 115.498 5.392 RESID 91 (C): HA 4.517 4.517 4.121 0.396 RESID 91 (C): CA 60.891 60.891 58.496 2.395 RESID 91 (C): CB 31.244 31.244 28.238 3.006 RESID 91 (C): H 8.587 8.587 7.535 1.052 RESID 92 (Q): N 116.563 116.563 120.321 -3.758 RESID 92 (Q): HA 4.132 4.132 4.255 -0.123 RESID 92 (Q): CA 56.824 56.824 56.603 0.221 RESID 92 (Q): CB 27.216 27.216 29.701 -2.485 RESID 92 (Q): H 7.787 7.787 7.446 0.341 RESID 93 (A): N 125.273 125.273 123.524 1.749 RESID 93 (A): HA 4.561 4.561 4.673 -0.112 RESID 93 (A): CA 50.862 50.862 49.810 1.052 RESID 93 (A): CB 18.415 18.415 19.033 -0.618 RESID 93 (A): H 8.031 8.031 8.028 0.003 RESID 94 (P): HA 4.538 4.538 4.565 -0.027 RESID 94 (P): CA 62.513 62.513 63.128 -0.615 RESID 94 (P): CB 31.684 31.684 31.437 0.247 RESID 95 (W): N 121.986 121.986 127.294 -5.308 RESID 95 (W): HA 5.042 5.042 4.946 0.096 RESID 95 (W): CA 54.005 54.005 55.391 -1.386 RESID 95 (W): CB 28.846 28.846 29.306 -0.460 RESID 95 (W): H 8.012 8.012 8.461 -0.449 RESID 96 (P): CA 62.690 62.690 63.885 -1.195 RESID 96 (P): CB 31.770 31.770 31.977 -0.207 RESID 97 (L): N 122.075 122.075 118.964 3.111 RESID 97 (L): HA 4.299 4.299 3.930 0.369 RESID 97 (L): CA 55.206 55.206 55.401 -0.195 RESID 97 (L): CB 42.046 42.046 41.450 0.596 RESID 97 (L): H 8.145 8.145 7.836 0.309 RESID 98 (G): N 110.020 110.020 106.352 3.668 RESID 98 (G): CA 45.085 45.085 44.867 0.218 RESID 98 (G): H 8.444 8.444 8.581 -0.137 RESID 99 (A): N 123.511 123.511 124.091 -0.580 RESID 99 (A): HA 4.299 4.299 4.610 -0.311 RESID 99 (A): CA 52.249 52.249 51.671 0.578 RESID 99 (A): CB 18.936 18.936 19.985 -1.048 RESID 99 (A): H 8.176 8.176 8.463 -0.287 RESID 100 (D): N 119.098 119.098 120.756 -1.658 RESID 100 (D): HA 4.561 4.561 4.735 -0.174 RESID 100 (D): CA 53.912 53.912 53.181 0.731 RESID 100 (D): CB 40.580 40.580 40.741 -0.161 RESID 100 (D): H 8.383 8.383 8.315 0.068 RESID 101 (T): N 116.696 116.696 117.694 -0.998 RESID 101 (T): HA 4.517 4.517 4.356 0.161 RESID 101 (T): CA 59.551 59.551 60.816 -1.265 RESID 101 (T): CB 69.589 69.589 68.659 0.930 RESID 101 (T): H 8.017 8.017 8.096 -0.079 RESID 102 (P): HA 4.336 4.336 4.349 -0.013 RESID 102 (P): CA 62.884 62.884 64.161 -1.277 RESID 102 (P): CB 31.767 31.767 31.911 -0.144 RESID 103 (A): N 125.184 125.184 122.347 2.837 RESID 103 (A): HA 4.285 4.285 4.466 -0.181 RESID 103 (A): CA 52.017 52.017 51.341 0.676 RESID 103 (A): CB 18.974 18.974 17.919 1.055 RESID 103 (A): H 8.333 8.333 7.688 0.645 N HA C CA CB H RESID 51 (E): -0.587 -0.259 ----- -0.517 -0.811 -0.567 RESID 52 (F): -0.214 -0.243 ----- 0.093 -1.484 0.274 RESID 53 (Q): -0.661 -0.068 ----- -0.258 0.017 0.390 RESID 54 (F): 0.584 -0.121 ----- -0.368 -1.545 -0.531 RESID 55 (L): -2.804 -0.030 ----- 0.478 -0.286 1.000 RESID 56 (R): -4.216 0.138 ----- -0.286 -0.832 -0.154 RESID 57 (C): 1.530 -0.416 ----- -0.080 1.779 0.485 RESID 58 (Q): 0.699 0.035 ----- 0.433 1.435 0.567 RESID 59 (Q): 3.167 0.277 ----- -0.499 0.319 1.060 RESID 60 (C): 3.577 0.047 ----- 1.660 1.970 0.953 RESID 61 (Q): -4.171 0.164 ----- 1.003 -1.136 -0.642 RESID 62 (A): 3.562 -0.218 ----- 0.823 -1.088 0.923 RESID 63 (E): 0.997 -0.275 ----- 0.312 -0.324 -0.017 RESID 64 (A): 0.423 0.066 ----- -1.193 -0.770 0.173 RESID 65 (K): -1.688 -0.043 ----- -1.547 -0.562 -0.637 RESID 66 (C): 1.024 -0.100 ----- -1.832 ----- 0.843 RESID 67 (P): ----- 0.004 ----- 0.059 1.072 ----- RESID 68 (K): -2.684 -0.231 ----- -0.846 -0.577 0.696 RESID 69 (L): 0.580 -0.637 ----- 0.809 -2.132 -0.162 RESID 70 (L): 4.440 -0.222 ----- 1.088 0.406 0.520 RESID 71 (P): ----- -0.058 ----- -0.431 -0.266 ----- RESID 72 (C): -5.776 -0.177 ----- -0.557 4.390 -0.472 RESID 73 (L): -7.222 0.016 ----- 0.694 -1.121 0.623 RESID 74 (H): 0.926 0.080 ----- 3.894 -2.585 -0.091 RESID 75 (T): 1.111 0.147 ----- 0.020 0.036 0.409 RESID 76 (L): 1.630 1.065 ----- -2.182 -1.458 0.218 RESID 77 (C): 3.894 -0.727 ----- 0.746 0.418 1.372 RESID 78 (S): -3.290 0.030 ----- -0.788 -0.448 -0.298 RESID 79 (G): 2.803 ----- ----- 0.000 ----- -0.077 RESID 80 (C): 6.205 -0.205 ----- 2.492 1.181 1.561 RESID 81 (L): -2.124 -0.007 ----- -0.779 -0.550 -0.089 RESID 82 (E): 3.375 -0.012 ----- 0.255 -0.754 0.045 RESID 83 (A): -1.127 -0.080 ----- -0.595 -0.886 0.061 RESID 84 (S): -0.782 -0.191 ----- 0.908 0.579 -0.527 RESID 85 (G): 0.554 ----- ----- 1.398 ----- 0.683 RESID 86 (M): -7.413 -0.596 ----- -0.262 -3.540 0.156 RESID 87 (Q): -2.915 -0.095 ----- -2.009 -0.609 -0.300 RESID 88 (C): 6.283 -0.592 ----- 1.771 2.051 -0.046 RESID 89 (P): ----- 0.073 ----- -0.628 -0.596 ----- RESID 90 (I): 5.021 0.012 ----- -1.532 -0.069 0.717 RESID 91 (C): 5.392 0.396 ----- 2.395 3.006 1.052 RESID 92 (Q): -3.758 -0.123 ----- 0.221 -2.485 0.341 RESID 93 (A): 1.749 -0.112 ----- 1.052 -0.618 0.003 RESID 94 (P): ----- -0.027 ----- -0.615 0.247 ----- RESID 95 (W): -5.308 0.096 ----- -1.386 -0.460 -0.449 RESID 96 (P): ----- ----- ----- -1.195 -0.207 ----- RESID 97 (L): 3.111 0.369 ----- -0.195 0.596 0.309 RESID 98 (G): 3.668 ----- ----- 0.218 ----- -0.137 RESID 99 (A): -0.580 -0.311 ----- 0.578 -1.048 -0.287 RESID 100 (D): -1.658 -0.174 ----- 0.731 -0.161 0.068 RESID 101 (T): -0.998 0.161 ----- -1.265 0.930 -0.079 RESID 102 (P): ----- -0.013 ----- -1.277 -0.144 ----- RESID 103 (A): 2.837 -0.181 ----- 0.676 1.055 0.645 DATA CS_STAT_INFO N RMS: 3.334 ppm Count: 48 Average Difference: -0.193 +/- 3.363 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 56 Average Difference: 0.039 +/- 0.288 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: 1.162 ppm Count: 54 Average Difference: -0.036 +/- 1.172 ppm DATA CS_STAT_INFO CB RMS: 1.384 ppm Count: 50 Average Difference: 0.179 +/- 1.386 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 48 Average Difference: -0.222 +/- 0.545 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 50 (E): N 120.583 120.583 120.544 0.039 RESID 50 (E): HA 4.168 4.168 4.963 -0.795 RESID 50 (E): CA 56.824 56.824 55.547 1.277 RESID 50 (E): CB 29.718 29.718 32.476 -2.758 RESID 50 (E): H 8.300 8.300 8.575 -0.275 RESID 51 (E): N 121.142 121.142 122.731 -1.589 RESID 51 (E): HA 4.124 4.124 4.437 -0.313 RESID 51 (E): CA 56.362 56.362 56.277 0.085 RESID 51 (E): CB 29.727 29.727 31.049 -1.323 RESID 51 (E): H 8.140 8.140 8.452 -0.312 RESID 52 (F): N 120.500 120.500 122.625 -2.125 RESID 52 (F): HA 4.515 4.515 4.454 0.061 RESID 52 (F): CA 57.409 57.409 58.981 -1.572 RESID 52 (F): CB 39.326 39.326 39.543 -0.217 RESID 52 (F): H 8.106 8.106 8.326 -0.220 RESID 53 (Q): N 121.616 121.616 118.433 3.183 RESID 53 (Q): HA 4.212 4.212 4.017 0.195 RESID 53 (Q): CA 55.345 55.345 56.457 -1.112 RESID 53 (Q): CB 29.357 29.357 28.667 0.690 RESID 53 (Q): H 8.047 8.047 8.122 -0.075 RESID 54 (F): N 120.217 120.217 120.370 -0.153 RESID 54 (F): HA 4.648 4.648 4.691 -0.043 RESID 54 (F): CA 56.824 56.824 57.504 -0.680 RESID 54 (F): CB 39.522 39.522 40.157 -0.635 RESID 54 (F): H 7.956 7.956 8.366 -0.410 RESID 55 (L): N 123.391 123.391 127.510 -4.119 RESID 55 (L): HA 4.386 4.386 4.639 -0.253 RESID 55 (L): CA 54.421 54.421 54.513 -0.092 RESID 55 (L): CB 43.024 43.024 42.555 0.469 RESID 55 (L): H 8.567 8.567 8.506 0.061 RESID 56 (R): N 120.442 120.442 124.312 -3.870 RESID 56 (R): HA 4.569 4.569 4.623 -0.054 RESID 56 (R): CA 54.553 54.553 54.106 0.447 RESID 56 (R): CB 31.817 31.817 32.757 -0.940 RESID 56 (R): H 8.101 8.101 8.299 -0.198 RESID 57 (C): N 123.891 123.891 119.777 4.114 RESID 57 (C): HA 3.953 3.953 4.431 -0.478 RESID 57 (C): CA 59.135 59.135 58.688 0.447 RESID 57 (C): CB 31.290 31.290 29.622 1.669 RESID 57 (C): H 8.828 8.828 8.263 0.565 RESID 58 (Q): N 128.172 128.172 129.008 -0.836 RESID 58 (Q): HA 4.121 4.121 4.195 -0.074 RESID 58 (Q): CA 58.528 58.528 58.739 -0.211 RESID 58 (Q): CB 29.950 29.950 28.879 1.071 RESID 58 (Q): H 9.222 9.222 8.630 0.592 RESID 59 (Q): N 121.709 121.709 117.428 4.281 RESID 59 (Q): HA 4.589 4.589 4.286 0.303 RESID 59 (Q): CA 57.609 57.609 57.795 -0.187 RESID 59 (Q): CB 29.717 29.717 28.966 0.751 RESID 59 (Q): H 9.200 9.200 8.421 0.779 RESID 60 (C): N 119.482 119.482 116.258 3.224 RESID 60 (C): HA 4.794 4.794 4.700 0.094 RESID 60 (C): CA 59.458 59.458 58.806 0.652 RESID 60 (C): CB 32.179 32.179 30.214 1.965 RESID 60 (C): H 8.566 8.566 7.472 1.094 RESID 61 (Q): N 115.153 115.153 118.062 -2.909 RESID 61 (Q): HA 4.153 4.153 4.017 0.136 RESID 61 (Q): CA 57.979 57.979 57.005 0.974 RESID 61 (Q): CB 25.342 25.342 26.841 -1.499 RESID 61 (Q): H 7.672 7.672 8.297 -0.625 RESID 62 (A): N 124.669 124.669 119.188 5.481 RESID 62 (A): HA 4.437 4.437 4.603 -0.166 RESID 62 (A): CA 52.064 52.064 50.677 1.387 RESID 62 (A): CB 20.822 20.822 21.346 -0.524 RESID 62 (A): H 8.728 8.728 7.351 1.377 RESID 63 (E): N 119.649 119.649 120.060 -0.411 RESID 63 (E): HA 4.037 4.037 4.124 -0.087 RESID 63 (E): CA 57.332 57.332 57.225 0.107 RESID 63 (E): CB 29.262 29.262 29.535 -0.273 RESID 63 (E): H 8.523 8.523 8.584 -0.061 RESID 64 (A): N 128.762 128.762 127.742 1.020 RESID 64 (A): HA 4.386 4.386 4.421 -0.035 RESID 64 (A): CA 50.354 50.354 51.754 -1.400 RESID 64 (A): CB 18.335 18.335 19.114 -0.779 RESID 64 (A): H 8.581 8.581 8.256 0.325 RESID 65 (K): N 122.223 122.223 123.272 -1.049 RESID 65 (K): HA 4.081 4.081 4.078 0.003 RESID 65 (K): CA 57.055 57.055 58.296 -1.241 RESID 65 (K): CB 32.306 32.306 32.583 -0.277 RESID 65 (K): H 8.175 8.175 8.530 -0.355 RESID 66 (C): N 117.296 117.296 119.369 -2.073 RESID 66 (C): HA 4.692 4.692 4.825 -0.133 RESID 66 (C): CA 53.727 53.727 54.911 -1.184 RESID 66 (C): H 8.790 8.790 7.763 1.027 RESID 67 (P): HA 4.397 4.397 4.759 -0.362 RESID 67 (P): CA 62.829 62.829 62.685 0.144 RESID 67 (P): CB 31.785 31.785 31.505 0.280 RESID 68 (K): N 121.724 121.724 125.469 -3.745 RESID 68 (K): HA 4.285 4.285 4.615 -0.330 RESID 68 (K): CA 54.929 54.929 53.916 1.012 RESID 68 (K): CB 33.327 33.327 35.219 -1.892 RESID 68 (K): H 8.662 8.662 8.870 -0.208 RESID 69 (L): N 125.851 125.851 124.029 1.822 RESID 69 (L): HA 4.474 4.474 4.898 -0.424 RESID 69 (L): CA 54.454 54.454 54.748 -0.295 RESID 69 (L): CB 41.720 41.720 42.935 -1.215 RESID 69 (L): H 8.320 8.320 8.528 -0.208 RESID 70 (L): N 128.488 128.488 124.902 3.586 RESID 70 (L): HA 4.648 4.648 4.907 -0.259 RESID 70 (L): CA 53.127 53.127 52.614 0.513 RESID 70 (L): CB 42.832 42.832 43.413 -0.581 RESID 70 (L): H 8.677 8.677 8.184 0.493 RESID 71 (P): HA 4.276 4.276 4.473 -0.197 RESID 71 (P): CA 64.790 64.790 65.156 -0.366 RESID 71 (P): CB 31.460 31.460 31.896 -0.436 RESID 72 (C): N 112.135 112.135 117.898 -5.763 RESID 72 (C): HA 4.274 4.274 4.618 -0.344 RESID 72 (C): CA 57.194 57.194 57.830 -0.636 RESID 72 (C): CB 31.085 31.085 27.787 3.298 RESID 72 (C): H 7.204 7.204 7.703 -0.499 RESID 73 (L): N 114.341 114.341 119.935 -5.594 RESID 73 (L): HA 3.868 3.868 3.972 -0.104 RESID 73 (L): CA 56.500 56.500 55.761 0.739 RESID 73 (L): CB 37.671 37.671 38.898 -1.226 RESID 73 (L): H 8.043 8.043 7.426 0.617 RESID 74 (H): N 120.386 120.386 117.257 3.129 RESID 74 (H): HA 4.990 4.990 4.850 0.140 RESID 74 (H): CA 58.672 58.672 55.057 3.615 RESID 74 (H): CB 31.354 31.354 33.373 -2.019 RESID 74 (H): H 7.831 7.831 7.736 0.095 RESID 75 (T): N 118.963 118.963 119.049 -0.086 RESID 75 (T): HA 4.730 4.730 4.516 0.214 RESID 75 (T): CA 62.185 62.185 63.345 -1.160 RESID 75 (T): CB 69.640 69.640 69.313 0.327 RESID 75 (T): H 8.889 8.889 8.666 0.223 RESID 76 (L): N 128.330 128.330 126.944 1.386 RESID 76 (L): HA 5.933 5.933 4.890 1.043 RESID 76 (L): CA 51.509 51.509 53.900 -2.391 RESID 76 (L): CB 46.194 46.194 47.654 -1.460 RESID 76 (L): H 8.767 8.767 8.547 0.220 RESID 77 (C): N 119.360 119.360 116.225 3.135 RESID 77 (C): HA 4.732 4.732 5.601 -0.869 RESID 77 (C): CA 56.870 56.870 56.312 0.558 RESID 77 (C): CB 31.698 31.698 31.418 0.280 RESID 77 (C): H 9.510 9.510 8.346 1.164 RESID 78 (S): N 114.841 114.841 118.229 -3.388 RESID 78 (S): HA 4.037 4.037 4.108 -0.071 RESID 78 (S): CA 61.756 61.756 61.759 -0.003 RESID 78 (S): CB 62.254 62.254 62.934 -0.680 RESID 78 (S): H 8.593 8.593 8.435 0.158 RESID 79 (G): N 111.904 111.904 109.194 2.710 RESID 79 (G): CA 46.777 46.777 47.236 -0.459 RESID 79 (G): H 8.391 8.391 8.747 -0.356 RESID 80 (C): N 126.807 126.807 120.792 6.015 RESID 80 (C): HA 3.954 3.954 4.261 -0.307 RESID 80 (C): CA 65.189 65.189 61.627 3.562 RESID 80 (C): CB 28.846 28.846 26.559 2.287 RESID 80 (C): H 9.039 9.039 7.450 1.589 RESID 81 (L): N 120.440 120.440 123.206 -2.766 RESID 81 (L): HA 4.132 4.132 4.154 -0.022 RESID 81 (L): CA 57.443 57.443 58.335 -0.892 RESID 81 (L): CB 41.782 41.782 42.179 -0.397 RESID 81 (L): H 8.109 8.109 8.073 0.036 RESID 82 (E): N 120.149 120.149 117.499 2.650 RESID 82 (E): HA 4.037 4.037 4.042 -0.005 RESID 82 (E): CA 59.319 59.319 59.432 -0.113 RESID 82 (E): CB 28.927 28.927 29.449 -0.522 RESID 82 (E): H 8.432 8.432 8.349 0.083 RESID 83 (A): N 120.334 120.334 121.279 -0.945 RESID 83 (A): HA 4.299 4.299 4.363 -0.064 RESID 83 (A): CA 53.543 53.543 54.203 -0.660 RESID 83 (A): CB 18.334 18.334 19.444 -1.110 RESID 83 (A): H 7.715 7.715 7.462 0.253 RESID 84 (S): N 112.368 112.368 113.246 -0.878 RESID 84 (S): HA 4.494 4.494 4.750 -0.256 RESID 84 (S): CA 58.210 58.210 58.040 0.170 RESID 84 (S): CB 63.837 63.837 63.600 0.237 RESID 84 (S): H 7.570 7.570 8.582 -1.012 RESID 85 (G): N 110.612 110.612 110.547 0.065 RESID 85 (G): CA 46.841 46.841 45.430 1.411 RESID 85 (G): H 7.955 7.955 7.778 0.177 RESID 86 (M): N 113.856 113.856 121.608 -7.752 RESID 86 (M): HA 3.804 3.804 4.473 -0.669 RESID 86 (M): CA 55.160 55.160 55.099 0.061 RESID 86 (M): CB 28.494 28.494 32.365 -3.871 RESID 86 (M): H 8.489 8.489 8.326 0.163 RESID 87 (Q): N 116.394 116.394 119.655 -3.261 RESID 87 (Q): HA 4.449 4.449 4.422 0.027 RESID 87 (Q): CA 53.404 53.404 55.409 -2.005 RESID 87 (Q): CB 30.964 30.964 30.826 0.138 RESID 87 (Q): H 7.188 7.188 7.509 -0.321 RESID 88 (C): N 124.484 124.484 120.660 3.824 RESID 88 (C): HA 4.300 4.300 4.767 -0.467 RESID 88 (C): CA 57.101 57.101 54.756 2.345 RESID 88 (C): CB 31.117 31.117 27.686 3.431 RESID 88 (C): H 8.616 8.616 8.545 0.071 RESID 89 (P): HA 4.509 4.509 4.506 0.003 RESID 89 (P): CA 63.715 63.715 64.366 -0.651 RESID 89 (P): CB 31.717 31.717 32.440 -0.723 RESID 90 (I): N 123.484 123.484 118.460 5.024 RESID 90 (I): HA 3.783 3.783 3.757 0.026 RESID 90 (I): CA 62.878 62.878 64.203 -1.325 RESID 90 (I): CB 37.483 37.483 37.783 -0.300 RESID 90 (I): H 8.908 8.908 8.089 0.819 RESID 91 (C): N 120.890 120.890 113.776 7.114 RESID 91 (C): HA 4.517 4.517 4.411 0.106 RESID 91 (C): CA 60.891 60.891 58.300 2.591 RESID 91 (C): CB 31.244 31.244 29.154 2.090 RESID 91 (C): H 8.587 8.587 7.689 0.898 RESID 92 (Q): N 116.563 116.563 119.928 -3.365 RESID 92 (Q): HA 4.132 4.132 4.277 -0.145 RESID 92 (Q): CA 56.824 56.824 56.697 0.128 RESID 92 (Q): CB 27.216 27.216 29.401 -2.185 RESID 92 (Q): H 7.787 7.787 7.594 0.193 RESID 93 (A): N 125.273 125.273 123.814 1.459 RESID 93 (A): HA 4.561 4.561 4.434 0.127 RESID 93 (A): CA 50.862 50.862 50.644 0.218 RESID 93 (A): CB 18.415 18.415 18.804 -0.389 RESID 93 (A): H 8.031 8.031 7.918 0.113 RESID 94 (P): HA 4.538 4.538 4.479 0.059 RESID 94 (P): CA 62.513 62.513 63.085 -0.572 RESID 94 (P): CB 31.684 31.684 30.890 0.794 RESID 95 (W): N 121.986 121.986 127.071 -5.085 RESID 95 (W): HA 5.042 5.042 4.874 0.168 RESID 95 (W): CA 54.005 54.005 54.949 -0.944 RESID 95 (W): CB 28.846 28.846 30.344 -1.498 RESID 95 (W): H 8.012 8.012 8.080 -0.068 RESID 96 (P): CA 62.690 62.690 62.703 -0.013 RESID 96 (P): CB 31.770 31.770 32.291 -0.521 RESID 97 (L): N 122.075 122.075 118.856 3.219 RESID 97 (L): HA 4.299 4.299 4.816 -0.517 RESID 97 (L): CA 55.206 55.206 55.138 0.068 RESID 97 (L): CB 42.046 42.046 42.765 -0.719 RESID 97 (L): H 8.145 8.145 8.159 -0.014 RESID 98 (G): N 110.020 110.020 106.670 3.350 RESID 98 (G): CA 45.085 45.085 44.277 0.808 RESID 98 (G): H 8.444 8.444 8.515 -0.071 RESID 99 (A): N 123.511 123.511 123.748 -0.237 RESID 99 (A): HA 4.299 4.299 4.049 0.250 RESID 99 (A): CA 52.249 52.249 52.464 -0.215 RESID 99 (A): CB 18.936 18.936 17.964 0.972 RESID 99 (A): H 8.176 8.176 8.325 -0.149 RESID 100 (D): N 119.098 119.098 119.454 -0.356 RESID 100 (D): HA 4.561 4.561 4.681 -0.120 RESID 100 (D): CA 53.912 53.912 55.168 -1.256 RESID 100 (D): CB 40.580 40.580 41.417 -0.837 RESID 100 (D): H 8.383 8.383 8.265 0.118 RESID 101 (T): N 116.696 116.696 117.165 -0.469 RESID 101 (T): HA 4.517 4.517 4.660 -0.143 RESID 101 (T): CA 59.551 59.551 60.635 -1.084 RESID 101 (T): CB 69.589 69.589 68.716 0.873 RESID 101 (T): H 8.017 8.017 8.273 -0.256 RESID 102 (P): HA 4.336 4.336 4.436 -0.100 RESID 102 (P): CA 62.884 62.884 63.661 -0.777 RESID 102 (P): CB 31.767 31.767 32.042 -0.275 RESID 103 (A): N 125.184 125.184 120.615 4.569 RESID 103 (A): HA 4.285 4.285 4.839 -0.554 RESID 103 (A): CA 52.017 52.017 51.674 0.343 RESID 103 (A): CB 18.974 18.974 20.595 -1.621 RESID 103 (A): H 8.333 8.333 7.872 0.461 N HA C CA CB H RESID 51 (E): -1.589 -0.313 ----- 0.085 -1.323 -0.312 RESID 52 (F): -2.125 0.061 ----- -1.572 -0.217 -0.220 RESID 53 (Q): 3.183 0.195 ----- -1.112 0.690 -0.075 RESID 54 (F): -0.153 -0.043 ----- -0.680 -0.635 -0.410 RESID 55 (L): -4.119 -0.253 ----- -0.092 0.469 0.061 RESID 56 (R): -3.870 -0.054 ----- 0.447 -0.940 -0.198 RESID 57 (C): 4.114 -0.478 ----- 0.447 1.669 0.565 RESID 58 (Q): -0.836 -0.074 ----- -0.211 1.071 0.592 RESID 59 (Q): 4.281 0.303 ----- -0.187 0.751 0.779 RESID 60 (C): 3.224 0.094 ----- 0.652 1.965 1.094 RESID 61 (Q): -2.909 0.136 ----- 0.974 -1.499 -0.625 RESID 62 (A): 5.481 -0.166 ----- 1.387 -0.524 1.377 RESID 63 (E): -0.411 -0.087 ----- 0.107 -0.273 -0.061 RESID 64 (A): 1.020 -0.035 ----- -1.400 -0.779 0.325 RESID 65 (K): -1.049 0.003 ----- -1.241 -0.277 -0.355 RESID 66 (C): -2.073 -0.133 ----- -1.184 ----- 1.027 RESID 67 (P): ----- -0.362 ----- 0.144 0.280 ----- RESID 68 (K): -3.745 -0.330 ----- 1.012 -1.892 -0.208 RESID 69 (L): 1.822 -0.424 ----- -0.295 -1.215 -0.208 RESID 70 (L): 3.586 -0.259 ----- 0.513 -0.581 0.493 RESID 71 (P): ----- -0.197 ----- -0.366 -0.436 ----- RESID 72 (C): -5.763 -0.344 ----- -0.636 3.298 -0.499 RESID 73 (L): -5.594 -0.104 ----- 0.739 -1.226 0.617 RESID 74 (H): 3.129 0.140 ----- 3.615 -2.019 0.095 RESID 75 (T): -0.086 0.214 ----- -1.160 0.327 0.223 RESID 76 (L): 1.386 1.043 ----- -2.391 -1.460 0.220 RESID 77 (C): 3.135 -0.869 ----- 0.558 0.280 1.164 RESID 78 (S): -3.388 -0.071 ----- -0.003 -0.680 0.158 RESID 79 (G): 2.710 ----- ----- -0.459 ----- -0.356 RESID 80 (C): 6.015 -0.307 ----- 3.562 2.287 1.589 RESID 81 (L): -2.766 -0.022 ----- -0.892 -0.397 0.036 RESID 82 (E): 2.650 -0.005 ----- -0.113 -0.522 0.083 RESID 83 (A): -0.945 -0.064 ----- -0.660 -1.110 0.253 RESID 84 (S): -0.878 -0.256 ----- 0.170 0.237 -1.012 RESID 85 (G): 0.065 ----- ----- 1.411 ----- 0.177 RESID 86 (M): -7.752 -0.669 ----- 0.061 -3.871 0.163 RESID 87 (Q): -3.261 0.027 ----- -2.005 0.138 -0.321 RESID 88 (C): 3.824 -0.467 ----- 2.345 3.431 0.071 RESID 89 (P): ----- 0.003 ----- -0.651 -0.723 ----- RESID 90 (I): 5.024 0.026 ----- -1.325 -0.300 0.819 RESID 91 (C): 7.114 0.106 ----- 2.591 2.090 0.898 RESID 92 (Q): -3.365 -0.145 ----- 0.128 -2.185 0.193 RESID 93 (A): 1.459 0.127 ----- 0.218 -0.389 0.113 RESID 94 (P): ----- 0.059 ----- -0.572 0.794 ----- RESID 95 (W): -5.085 0.168 ----- -0.944 -1.498 -0.068 RESID 96 (P): ----- ----- ----- -0.013 -0.521 ----- RESID 97 (L): 3.219 -0.517 ----- 0.068 -0.719 -0.014 RESID 98 (G): 3.350 ----- ----- 0.808 ----- -0.071 RESID 99 (A): -0.237 0.250 ----- -0.215 0.972 -0.149 RESID 100 (D): -0.356 -0.120 ----- -1.256 -0.837 0.118 RESID 101 (T): -0.469 -0.143 ----- -1.084 0.873 -0.256 RESID 102 (P): ----- -0.100 ----- -0.777 -0.275 ----- RESID 103 (A): 4.569 -0.554 ----- 0.343 -1.621 0.461 DATA CS_STAT_INFO N RMS: 3.451 ppm Count: 48 Average Difference: -0.241 +/- 3.479 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 56 Average Difference: 0.075 +/- 0.319 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: 1.198 ppm Count: 54 Average Difference: -0.003 +/- 1.209 ppm DATA CS_STAT_INFO CB RMS: 1.417 ppm Count: 50 Average Difference: 0.242 +/- 1.410 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 48 Average Difference: -0.168 +/- 0.533 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 50 (E): N 120.583 120.583 122.066 -1.483 RESID 50 (E): HA 4.168 4.168 4.590 -0.422 RESID 50 (E): CA 56.824 56.824 56.579 0.245 RESID 50 (E): CB 29.718 29.718 30.662 -0.944 RESID 50 (E): H 8.300 8.300 8.499 -0.199 RESID 51 (E): N 121.142 121.142 124.324 -3.182 RESID 51 (E): HA 4.124 4.124 4.269 -0.145 RESID 51 (E): CA 56.362 56.362 56.682 -0.320 RESID 51 (E): CB 29.727 29.727 29.961 -0.234 RESID 51 (E): H 8.140 8.140 8.641 -0.501 RESID 52 (F): N 120.500 120.500 127.741 -7.241 RESID 52 (F): HA 4.515 4.515 4.546 -0.031 RESID 52 (F): CA 57.409 57.409 58.099 -0.690 RESID 52 (F): CB 39.326 39.326 38.644 0.682 RESID 52 (F): H 8.106 8.106 8.729 -0.623 RESID 53 (Q): N 121.616 121.616 125.219 -3.603 RESID 53 (Q): HA 4.212 4.212 4.593 -0.381 RESID 53 (Q): CA 55.345 55.345 55.059 0.286 RESID 53 (Q): CB 29.357 29.357 30.612 -1.255 RESID 53 (Q): H 8.047 8.047 7.710 0.337 RESID 54 (F): N 120.217 120.217 120.541 -0.324 RESID 54 (F): HA 4.648 4.648 4.778 -0.130 RESID 54 (F): CA 56.824 56.824 57.428 -0.604 RESID 54 (F): CB 39.522 39.522 40.473 -0.951 RESID 54 (F): H 7.956 7.956 8.511 -0.555 RESID 55 (L): N 123.391 123.391 124.667 -1.276 RESID 55 (L): HA 4.386 4.386 4.444 -0.058 RESID 55 (L): CA 54.421 54.421 54.191 0.230 RESID 55 (L): CB 43.024 43.024 45.171 -2.147 RESID 55 (L): H 8.567 8.567 7.782 0.785 RESID 56 (R): N 120.442 120.442 121.990 -1.548 RESID 56 (R): HA 4.569 4.569 4.294 0.275 RESID 56 (R): CA 54.553 54.553 54.932 -0.379 RESID 56 (R): CB 31.817 31.817 32.801 -0.984 RESID 56 (R): H 8.101 8.101 8.048 0.053 RESID 57 (C): N 123.891 123.891 122.748 1.143 RESID 57 (C): HA 3.953 3.953 4.324 -0.371 RESID 57 (C): CA 59.135 59.135 58.898 0.237 RESID 57 (C): CB 31.290 31.290 29.637 1.653 RESID 57 (C): H 8.828 8.828 8.384 0.444 RESID 58 (Q): N 128.172 128.172 127.651 0.521 RESID 58 (Q): HA 4.121 4.121 4.014 0.107 RESID 58 (Q): CA 58.528 58.528 58.133 0.395 RESID 58 (Q): CB 29.950 29.950 28.549 1.401 RESID 58 (Q): H 9.222 9.222 8.405 0.817 RESID 59 (Q): N 121.709 121.709 117.598 4.111 RESID 59 (Q): HA 4.589 4.589 4.290 0.299 RESID 59 (Q): CA 57.609 57.609 57.545 0.064 RESID 59 (Q): CB 29.717 29.717 29.091 0.626 RESID 59 (Q): H 9.200 9.200 8.148 1.052 RESID 60 (C): N 119.482 119.482 117.493 1.989 RESID 60 (C): HA 4.794 4.794 4.637 0.157 RESID 60 (C): CA 59.458 59.458 58.789 0.669 RESID 60 (C): CB 32.179 32.179 29.660 2.519 RESID 60 (C): H 8.566 8.566 7.407 1.159 RESID 61 (Q): N 115.153 115.153 115.936 -0.783 RESID 61 (Q): HA 4.153 4.153 3.904 0.249 RESID 61 (Q): CA 57.979 57.979 57.192 0.787 RESID 61 (Q): CB 25.342 25.342 26.640 -1.298 RESID 61 (Q): H 7.672 7.672 8.477 -0.805 RESID 62 (A): N 124.669 124.669 118.351 6.318 RESID 62 (A): HA 4.437 4.437 4.662 -0.225 RESID 62 (A): CA 52.064 52.064 51.049 1.015 RESID 62 (A): CB 20.822 20.822 21.478 -0.656 RESID 62 (A): H 8.728 8.728 7.527 1.201 RESID 63 (E): N 119.649 119.649 118.658 0.991 RESID 63 (E): HA 4.037 4.037 4.078 -0.041 RESID 63 (E): CA 57.332 57.332 57.684 -0.352 RESID 63 (E): CB 29.262 29.262 30.064 -0.802 RESID 63 (E): H 8.523 8.523 8.530 -0.007 RESID 64 (A): N 128.762 128.762 127.156 1.606 RESID 64 (A): HA 4.386 4.386 4.421 -0.035 RESID 64 (A): CA 50.354 50.354 51.436 -1.082 RESID 64 (A): CB 18.335 18.335 19.441 -1.106 RESID 64 (A): H 8.581 8.581 8.659 -0.078 RESID 65 (K): N 122.223 122.223 121.793 0.430 RESID 65 (K): HA 4.081 4.081 4.054 0.027 RESID 65 (K): CA 57.055 57.055 58.152 -1.097 RESID 65 (K): CB 32.306 32.306 32.751 -0.445 RESID 65 (K): H 8.175 8.175 8.657 -0.482 RESID 66 (C): N 117.296 117.296 115.724 1.572 RESID 66 (C): HA 4.692 4.692 4.656 0.036 RESID 66 (C): CA 53.727 53.727 56.051 -2.324 RESID 66 (C): H 8.790 8.790 7.827 0.963 RESID 67 (P): HA 4.397 4.397 4.425 -0.028 RESID 67 (P): CA 62.829 62.829 62.942 -0.113 RESID 67 (P): CB 31.785 31.785 30.604 1.181 RESID 68 (K): N 121.724 121.724 124.463 -2.739 RESID 68 (K): HA 4.285 4.285 4.588 -0.303 RESID 68 (K): CA 54.929 54.929 54.849 0.080 RESID 68 (K): CB 33.327 33.327 32.848 0.479 RESID 68 (K): H 8.662 8.662 8.145 0.517 RESID 69 (L): N 125.851 125.851 125.444 0.407 RESID 69 (L): HA 4.474 4.474 5.043 -0.569 RESID 69 (L): CA 54.454 54.454 53.860 0.594 RESID 69 (L): CB 41.720 41.720 44.025 -2.305 RESID 69 (L): H 8.320 8.320 8.320 -0.000 RESID 70 (L): N 128.488 128.488 122.368 6.120 RESID 70 (L): HA 4.648 4.648 4.947 -0.299 RESID 70 (L): CA 53.127 53.127 51.705 1.422 RESID 70 (L): CB 42.832 42.832 43.152 -0.320 RESID 70 (L): H 8.677 8.677 8.209 0.468 RESID 71 (P): HA 4.276 4.276 4.436 -0.160 RESID 71 (P): CA 64.790 64.790 64.841 -0.051 RESID 71 (P): CB 31.460 31.460 31.938 -0.478 RESID 72 (C): N 112.135 112.135 118.301 -6.166 RESID 72 (C): HA 4.274 4.274 4.433 -0.159 RESID 72 (C): CA 57.194 57.194 57.459 -0.265 RESID 72 (C): CB 31.085 31.085 26.972 4.113 RESID 72 (C): H 7.204 7.204 7.681 -0.477 RESID 73 (L): N 114.341 114.341 121.182 -6.841 RESID 73 (L): HA 3.868 3.868 3.891 -0.023 RESID 73 (L): CA 56.500 56.500 55.850 0.650 RESID 73 (L): CB 37.671 37.671 38.580 -0.909 RESID 73 (L): H 8.043 8.043 7.424 0.619 RESID 74 (H): N 120.386 120.386 117.617 2.769 RESID 74 (H): HA 4.990 4.990 4.980 0.010 RESID 74 (H): CA 58.672 58.672 54.863 3.809 RESID 74 (H): CB 31.354 31.354 34.608 -3.255 RESID 74 (H): H 7.831 7.831 7.716 0.115 RESID 75 (T): N 118.963 118.963 118.442 0.521 RESID 75 (T): HA 4.730 4.730 4.530 0.200 RESID 75 (T): CA 62.185 62.185 62.686 -0.501 RESID 75 (T): CB 69.640 69.640 69.277 0.363 RESID 75 (T): H 8.889 8.889 8.635 0.254 RESID 76 (L): N 128.330 128.330 127.021 1.309 RESID 76 (L): HA 5.933 5.933 4.914 1.019 RESID 76 (L): CA 51.509 51.509 53.497 -1.988 RESID 76 (L): CB 46.194 46.194 47.325 -1.131 RESID 76 (L): H 8.767 8.767 8.471 0.296 RESID 77 (C): N 119.360 119.360 116.589 2.771 RESID 77 (C): HA 4.732 4.732 5.574 -0.842 RESID 77 (C): CA 56.870 56.870 54.882 1.988 RESID 77 (C): CB 31.698 31.698 30.634 1.064 RESID 77 (C): H 9.510 9.510 8.225 1.285 RESID 78 (S): N 114.841 114.841 116.872 -2.031 RESID 78 (S): HA 4.037 4.037 4.059 -0.022 RESID 78 (S): CA 61.756 61.756 61.569 0.187 RESID 78 (S): CB 62.254 62.254 62.676 -0.422 RESID 78 (S): H 8.593 8.593 8.756 -0.163 RESID 79 (G): N 111.904 111.904 109.657 2.247 RESID 79 (G): CA 46.777 46.777 46.964 -0.187 RESID 79 (G): H 8.391 8.391 8.841 -0.450 RESID 80 (C): N 126.807 126.807 120.906 5.901 RESID 80 (C): HA 3.954 3.954 4.226 -0.272 RESID 80 (C): CA 65.189 65.189 62.016 3.173 RESID 80 (C): CB 28.846 28.846 26.472 2.374 RESID 80 (C): H 9.039 9.039 7.447 1.592 RESID 81 (L): N 120.440 120.440 123.369 -2.929 RESID 81 (L): HA 4.132 4.132 4.253 -0.121 RESID 81 (L): CA 57.443 57.443 58.204 -0.761 RESID 81 (L): CB 41.782 41.782 42.245 -0.463 RESID 81 (L): H 8.109 8.109 7.881 0.228 RESID 82 (E): N 120.149 120.149 117.371 2.778 RESID 82 (E): HA 4.037 4.037 4.028 0.009 RESID 82 (E): CA 59.319 59.319 58.985 0.334 RESID 82 (E): CB 28.927 28.927 29.830 -0.903 RESID 82 (E): H 8.432 8.432 8.338 0.094 RESID 83 (A): N 120.334 120.334 121.190 -0.856 RESID 83 (A): HA 4.299 4.299 4.351 -0.052 RESID 83 (A): CA 53.543 53.543 53.700 -0.157 RESID 83 (A): CB 18.334 18.334 19.779 -1.445 RESID 83 (A): H 7.715 7.715 7.456 0.259 RESID 84 (S): N 112.368 112.368 114.714 -2.346 RESID 84 (S): HA 4.494 4.494 4.567 -0.073 RESID 84 (S): CA 58.210 58.210 57.992 0.218 RESID 84 (S): CB 63.837 63.837 63.337 0.501 RESID 84 (S): H 7.570 7.570 8.494 -0.924 RESID 85 (G): N 110.612 110.612 110.524 0.088 RESID 85 (G): CA 46.841 46.841 45.586 1.255 RESID 85 (G): H 7.955 7.955 7.903 0.052 RESID 86 (M): N 113.856 113.856 122.918 -9.062 RESID 86 (M): HA 3.804 3.804 4.533 -0.729 RESID 86 (M): CA 55.160 55.160 55.113 0.047 RESID 86 (M): CB 28.494 28.494 32.318 -3.824 RESID 86 (M): H 8.489 8.489 8.285 0.204 RESID 87 (Q): N 116.394 116.394 119.493 -3.099 RESID 87 (Q): HA 4.449 4.449 4.529 -0.080 RESID 87 (Q): CA 53.404 53.404 54.547 -1.143 RESID 87 (Q): CB 30.964 30.964 30.982 -0.018 RESID 87 (Q): H 7.188 7.188 7.553 -0.365 RESID 88 (C): N 124.484 124.484 118.081 6.403 RESID 88 (C): HA 4.300 4.300 4.920 -0.620 RESID 88 (C): CA 57.101 57.101 55.072 2.030 RESID 88 (C): CB 31.117 31.117 28.828 2.289 RESID 88 (C): H 8.616 8.616 8.568 0.048 RESID 89 (P): HA 4.509 4.509 4.331 0.178 RESID 89 (P): CA 63.715 63.715 64.091 -0.376 RESID 89 (P): CB 31.717 31.717 32.122 -0.405 RESID 90 (I): N 123.484 123.484 116.689 6.795 RESID 90 (I): HA 3.783 3.783 3.770 0.013 RESID 90 (I): CA 62.878 62.878 64.474 -1.596 RESID 90 (I): CB 37.483 37.483 37.752 -0.269 RESID 90 (I): H 8.908 8.908 8.062 0.846 RESID 91 (C): N 120.890 120.890 115.012 5.878 RESID 91 (C): HA 4.517 4.517 4.565 -0.048 RESID 91 (C): CA 60.891 60.891 58.458 2.433 RESID 91 (C): CB 31.244 31.244 28.356 2.888 RESID 91 (C): H 8.587 8.587 7.610 0.977 RESID 92 (Q): N 116.563 116.563 120.529 -3.966 RESID 92 (Q): HA 4.132 4.132 4.162 -0.030 RESID 92 (Q): CA 56.824 56.824 57.411 -0.587 RESID 92 (Q): CB 27.216 27.216 29.160 -1.944 RESID 92 (Q): H 7.787 7.787 7.591 0.196 RESID 93 (A): N 125.273 125.273 123.473 1.800 RESID 93 (A): HA 4.561 4.561 4.656 -0.095 RESID 93 (A): CA 50.862 50.862 50.106 0.756 RESID 93 (A): CB 18.415 18.415 18.866 -0.451 RESID 93 (A): H 8.031 8.031 7.511 0.520 RESID 94 (P): HA 4.538 4.538 4.567 -0.029 RESID 94 (P): CA 62.513 62.513 62.798 -0.285 RESID 94 (P): CB 31.684 31.684 32.281 -0.597 RESID 95 (W): N 121.986 121.986 123.844 -1.858 RESID 95 (W): HA 5.042 5.042 4.938 0.104 RESID 95 (W): CA 54.005 54.005 55.096 -1.091 RESID 95 (W): CB 28.846 28.846 29.581 -0.735 RESID 95 (W): H 8.012 8.012 8.159 -0.147 RESID 96 (P): CA 62.690 62.690 63.119 -0.429 RESID 96 (P): CB 31.770 31.770 31.647 0.123 RESID 97 (L): N 122.075 122.075 126.288 -4.213 RESID 97 (L): HA 4.299 4.299 4.576 -0.277 RESID 97 (L): CA 55.206 55.206 53.982 1.224 RESID 97 (L): CB 42.046 42.046 42.057 -0.011 RESID 97 (L): H 8.145 8.145 8.391 -0.246 RESID 98 (G): N 110.020 110.020 109.155 0.865 RESID 98 (G): CA 45.085 45.085 46.358 -1.274 RESID 98 (G): H 8.444 8.444 8.311 0.133 RESID 99 (A): N 123.511 123.511 121.565 1.946 RESID 99 (A): HA 4.299 4.299 4.389 -0.090 RESID 99 (A): CA 52.249 52.249 51.779 0.470 RESID 99 (A): CB 18.936 18.936 19.306 -0.370 RESID 99 (A): H 8.176 8.176 8.196 -0.020 RESID 100 (D): N 119.098 119.098 118.875 0.223 RESID 100 (D): HA 4.561 4.561 4.915 -0.354 RESID 100 (D): CA 53.912 53.912 53.289 0.623 RESID 100 (D): CB 40.580 40.580 42.070 -1.490 RESID 100 (D): H 8.383 8.383 8.140 0.243 RESID 101 (T): N 116.696 116.696 114.882 1.814 RESID 101 (T): HA 4.517 4.517 4.717 -0.200 RESID 101 (T): CA 59.551 59.551 60.412 -0.861 RESID 101 (T): CB 69.589 69.589 68.869 0.720 RESID 101 (T): H 8.017 8.017 8.257 -0.240 RESID 102 (P): HA 4.336 4.336 4.397 -0.061 RESID 102 (P): CA 62.884 62.884 63.516 -0.632 RESID 102 (P): CB 31.767 31.767 32.149 -0.382 RESID 103 (A): N 125.184 125.184 121.910 3.274 RESID 103 (A): HA 4.285 4.285 4.520 -0.235 RESID 103 (A): CA 52.017 52.017 51.379 0.638 RESID 103 (A): CB 18.974 18.974 20.822 -1.848 RESID 103 (A): H 8.333 8.333 7.735 0.598 N HA C CA CB H RESID 51 (E): -3.182 -0.145 ----- -0.320 -0.234 -0.501 RESID 52 (F): -7.241 -0.031 ----- -0.690 0.682 -0.623 RESID 53 (Q): -3.603 -0.381 ----- 0.286 -1.255 0.337 RESID 54 (F): -0.324 -0.130 ----- -0.604 -0.951 -0.555 RESID 55 (L): -1.276 -0.058 ----- 0.230 -2.147 0.785 RESID 56 (R): -1.548 0.275 ----- -0.379 -0.984 0.053 RESID 57 (C): 1.143 -0.371 ----- 0.237 1.653 0.444 RESID 58 (Q): 0.521 0.107 ----- 0.395 1.401 0.817 RESID 59 (Q): 4.111 0.299 ----- 0.064 0.626 1.052 RESID 60 (C): 1.989 0.157 ----- 0.669 2.519 1.159 RESID 61 (Q): -0.783 0.249 ----- 0.787 -1.298 -0.805 RESID 62 (A): 6.318 -0.225 ----- 1.015 -0.656 1.201 RESID 63 (E): 0.991 -0.041 ----- -0.352 -0.802 -0.007 RESID 64 (A): 1.606 -0.035 ----- -1.082 -1.106 -0.078 RESID 65 (K): 0.430 0.027 ----- -1.097 -0.445 -0.482 RESID 66 (C): 1.572 0.036 ----- -2.324 ----- 0.963 RESID 67 (P): ----- -0.028 ----- -0.113 1.181 ----- RESID 68 (K): -2.739 -0.303 ----- 0.080 0.479 0.517 RESID 69 (L): 0.407 -0.569 ----- 0.594 -2.305 -0.000 RESID 70 (L): 6.120 -0.299 ----- 1.422 -0.320 0.468 RESID 71 (P): ----- -0.160 ----- -0.051 -0.478 ----- RESID 72 (C): -6.166 -0.159 ----- -0.265 4.113 -0.477 RESID 73 (L): -6.841 -0.023 ----- 0.650 -0.909 0.619 RESID 74 (H): 2.769 0.010 ----- 3.809 -3.255 0.115 RESID 75 (T): 0.521 0.200 ----- -0.501 0.363 0.254 RESID 76 (L): 1.309 1.019 ----- -1.988 -1.131 0.296 RESID 77 (C): 2.771 -0.842 ----- 1.988 1.064 1.285 RESID 78 (S): -2.031 -0.022 ----- 0.187 -0.422 -0.163 RESID 79 (G): 2.247 ----- ----- -0.187 ----- -0.450 RESID 80 (C): 5.901 -0.272 ----- 3.173 2.374 1.592 RESID 81 (L): -2.929 -0.121 ----- -0.761 -0.463 0.228 RESID 82 (E): 2.778 0.009 ----- 0.334 -0.903 0.094 RESID 83 (A): -0.856 -0.052 ----- -0.157 -1.445 0.259 RESID 84 (S): -2.346 -0.073 ----- 0.218 0.501 -0.924 RESID 85 (G): 0.088 ----- ----- 1.255 ----- 0.052 RESID 86 (M): -9.062 -0.729 ----- 0.047 -3.824 0.204 RESID 87 (Q): -3.099 -0.080 ----- -1.143 -0.018 -0.365 RESID 88 (C): 6.403 -0.620 ----- 2.030 2.289 0.048 RESID 89 (P): ----- 0.178 ----- -0.376 -0.405 ----- RESID 90 (I): 6.795 0.013 ----- -1.596 -0.269 0.846 RESID 91 (C): 5.878 -0.048 ----- 2.433 2.888 0.977 RESID 92 (Q): -3.966 -0.030 ----- -0.587 -1.944 0.196 RESID 93 (A): 1.800 -0.095 ----- 0.756 -0.451 0.520 RESID 94 (P): ----- -0.029 ----- -0.285 -0.597 ----- RESID 95 (W): -1.858 0.104 ----- -1.091 -0.735 -0.147 RESID 96 (P): ----- ----- ----- -0.429 0.123 ----- RESID 97 (L): -4.213 -0.277 ----- 1.224 -0.011 -0.246 RESID 98 (G): 0.865 ----- ----- -1.274 ----- 0.133 RESID 99 (A): 1.946 -0.090 ----- 0.470 -0.370 -0.020 RESID 100 (D): 0.223 -0.354 ----- 0.623 -1.490 0.243 RESID 101 (T): 1.814 -0.200 ----- -0.861 0.720 -0.240 RESID 102 (P): ----- -0.061 ----- -0.632 -0.382 ----- RESID 103 (A): 3.274 -0.235 ----- 0.638 -1.848 0.598 DATA CS_STAT_INFO N RMS: 3.643 ppm Count: 48 Average Difference: -0.147 +/- 3.679 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 56 Average Difference: 0.058 +/- 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: 1.148 ppm Count: 54 Average Difference: -0.124 +/- 1.152 ppm DATA CS_STAT_INFO CB RMS: 1.498 ppm Count: 50 Average Difference: 0.236 +/- 1.494 ppm DATA CS_STAT_INFO HN RMS: 0.607 ppm Count: 48 Average Difference: -0.210 +/- 0.576 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 50 (E): N 120.583 120.583 122.016 -1.433 RESID 50 (E): HA 4.168 4.168 4.407 -0.239 RESID 50 (E): CA 56.824 56.824 56.277 0.547 RESID 50 (E): CB 29.718 29.718 29.191 0.527 RESID 50 (E): H 8.300 8.300 8.772 -0.472 RESID 51 (E): N 121.142 121.142 119.598 1.544 RESID 51 (E): HA 4.124 4.124 4.124 -0.000 RESID 51 (E): CA 56.362 56.362 57.499 -1.137 RESID 51 (E): CB 29.727 29.727 30.415 -0.688 RESID 51 (E): H 8.140 8.140 8.529 -0.389 RESID 52 (F): N 120.500 120.500 117.002 3.498 RESID 52 (F): HA 4.515 4.515 4.755 -0.240 RESID 52 (F): CA 57.409 57.409 56.838 0.571 RESID 52 (F): CB 39.326 39.326 41.957 -2.631 RESID 52 (F): H 8.106 8.106 7.522 0.584 RESID 53 (Q): N 121.616 121.616 121.011 0.605 RESID 53 (Q): HA 4.212 4.212 4.279 -0.067 RESID 53 (Q): CA 55.345 55.345 54.868 0.477 RESID 53 (Q): CB 29.357 29.357 30.223 -0.866 RESID 53 (Q): H 8.047 8.047 8.673 -0.626 RESID 54 (F): N 120.217 120.217 124.053 -3.836 RESID 54 (F): HA 4.648 4.648 4.567 0.081 RESID 54 (F): CA 56.824 56.824 55.935 0.889 RESID 54 (F): CB 39.522 39.522 38.492 1.030 RESID 54 (F): H 7.956 7.956 8.156 -0.200 RESID 55 (L): N 123.391 123.391 127.258 -3.867 RESID 55 (L): HA 4.386 4.386 4.233 0.153 RESID 55 (L): CA 54.421 54.421 55.678 -1.257 RESID 55 (L): CB 43.024 43.024 43.346 -0.322 RESID 55 (L): H 8.567 8.567 8.570 -0.003 RESID 56 (R): N 120.442 120.442 125.693 -5.251 RESID 56 (R): HA 4.569 4.569 4.669 -0.100 RESID 56 (R): CA 54.553 54.553 54.631 -0.078 RESID 56 (R): CB 31.817 31.817 32.816 -0.999 RESID 56 (R): H 8.101 8.101 8.417 -0.316 RESID 57 (C): N 123.891 123.891 121.847 2.044 RESID 57 (C): HA 3.953 3.953 4.504 -0.551 RESID 57 (C): CA 59.135 59.135 58.205 0.930 RESID 57 (C): CB 31.290 31.290 29.636 1.654 RESID 57 (C): H 8.828 8.828 8.346 0.482 RESID 58 (Q): N 128.172 128.172 128.194 -0.022 RESID 58 (Q): HA 4.121 4.121 4.054 0.067 RESID 58 (Q): CA 58.528 58.528 58.473 0.055 RESID 58 (Q): CB 29.950 29.950 28.660 1.290 RESID 58 (Q): H 9.222 9.222 8.884 0.338 RESID 59 (Q): N 121.709 121.709 117.848 3.861 RESID 59 (Q): HA 4.589 4.589 4.260 0.329 RESID 59 (Q): CA 57.609 57.609 57.413 0.196 RESID 59 (Q): CB 29.717 29.717 29.299 0.418 RESID 59 (Q): H 9.200 9.200 8.273 0.927 RESID 60 (C): N 119.482 119.482 115.877 3.605 RESID 60 (C): HA 4.794 4.794 4.691 0.103 RESID 60 (C): CA 59.458 59.458 59.498 -0.040 RESID 60 (C): CB 32.179 32.179 30.367 1.812 RESID 60 (C): H 8.566 8.566 7.547 1.019 RESID 61 (Q): N 115.153 115.153 116.932 -1.779 RESID 61 (Q): HA 4.153 4.153 4.050 0.103 RESID 61 (Q): CA 57.979 57.979 57.065 0.914 RESID 61 (Q): CB 25.342 25.342 26.017 -0.675 RESID 61 (Q): H 7.672 7.672 8.300 -0.628 RESID 62 (A): N 124.669 124.669 119.460 5.209 RESID 62 (A): HA 4.437 4.437 4.624 -0.187 RESID 62 (A): CA 52.064 52.064 50.883 1.181 RESID 62 (A): CB 20.822 20.822 21.264 -0.442 RESID 62 (A): H 8.728 8.728 7.537 1.191 RESID 63 (E): N 119.649 119.649 120.551 -0.902 RESID 63 (E): HA 4.037 4.037 4.246 -0.209 RESID 63 (E): CA 57.332 57.332 56.676 0.656 RESID 63 (E): CB 29.262 29.262 29.667 -0.405 RESID 63 (E): H 8.523 8.523 8.588 -0.065 RESID 64 (A): N 128.762 128.762 128.284 0.478 RESID 64 (A): HA 4.386 4.386 4.259 0.127 RESID 64 (A): CA 50.354 50.354 52.233 -1.879 RESID 64 (A): CB 18.335 18.335 19.252 -0.917 RESID 64 (A): H 8.581 8.581 8.618 -0.037 RESID 65 (K): N 122.223 122.223 122.660 -0.437 RESID 65 (K): HA 4.081 4.081 4.053 0.028 RESID 65 (K): CA 57.055 57.055 58.324 -1.269 RESID 65 (K): CB 32.306 32.306 33.041 -0.735 RESID 65 (K): H 8.175 8.175 8.706 -0.531 RESID 66 (C): N 117.296 117.296 115.704 1.592 RESID 66 (C): HA 4.692 4.692 4.719 -0.027 RESID 66 (C): CA 53.727 53.727 55.876 -2.149 RESID 66 (C): H 8.790 8.790 7.922 0.868 RESID 67 (P): HA 4.397 4.397 4.441 -0.044 RESID 67 (P): CA 62.829 62.829 62.885 -0.056 RESID 67 (P): CB 31.785 31.785 30.613 1.173 RESID 68 (K): N 121.724 121.724 123.707 -1.983 RESID 68 (K): HA 4.285 4.285 4.489 -0.204 RESID 68 (K): CA 54.929 54.929 55.436 -0.507 RESID 68 (K): CB 33.327 33.327 33.257 0.070 RESID 68 (K): H 8.662 8.662 8.141 0.521 RESID 69 (L): N 125.851 125.851 125.743 0.108 RESID 69 (L): HA 4.474 4.474 4.927 -0.453 RESID 69 (L): CA 54.454 54.454 54.241 0.213 RESID 69 (L): CB 41.720 41.720 44.279 -2.559 RESID 69 (L): H 8.320 8.320 8.446 -0.126 RESID 70 (L): N 128.488 128.488 122.280 6.208 RESID 70 (L): HA 4.648 4.648 4.884 -0.236 RESID 70 (L): CA 53.127 53.127 51.545 1.582 RESID 70 (L): CB 42.832 42.832 42.599 0.233 RESID 70 (L): H 8.677 8.677 8.073 0.604 RESID 71 (P): HA 4.276 4.276 4.348 -0.072 RESID 71 (P): CA 64.790 64.790 65.041 -0.251 RESID 71 (P): CB 31.460 31.460 31.861 -0.401 RESID 72 (C): N 112.135 112.135 117.415 -5.280 RESID 72 (C): HA 4.274 4.274 4.385 -0.111 RESID 72 (C): CA 57.194 57.194 58.361 -1.167 RESID 72 (C): CB 31.085 31.085 26.785 4.300 RESID 72 (C): H 7.204 7.204 7.534 -0.330 RESID 73 (L): N 114.341 114.341 116.573 -2.232 RESID 73 (L): HA 3.868 3.868 3.964 -0.096 RESID 73 (L): CA 56.500 56.500 55.959 0.541 RESID 73 (L): CB 37.671 37.671 39.177 -1.506 RESID 73 (L): H 8.043 8.043 7.330 0.713 RESID 74 (H): N 120.386 120.386 116.670 3.716 RESID 74 (H): HA 4.990 4.990 4.770 0.220 RESID 74 (H): CA 58.672 58.672 54.616 4.056 RESID 74 (H): CB 31.354 31.354 31.777 -0.423 RESID 74 (H): H 7.831 7.831 7.547 0.284 RESID 75 (T): N 118.963 118.963 118.006 0.957 RESID 75 (T): HA 4.730 4.730 4.726 0.004 RESID 75 (T): CA 62.185 62.185 62.127 0.058 RESID 75 (T): CB 69.640 69.640 69.741 -0.101 RESID 75 (T): H 8.889 8.889 8.520 0.369 RESID 76 (L): N 128.330 128.330 126.087 2.243 RESID 76 (L): HA 5.933 5.933 4.875 1.058 RESID 76 (L): CA 51.509 51.509 53.636 -2.127 RESID 76 (L): CB 46.194 46.194 47.179 -0.985 RESID 76 (L): H 8.767 8.767 8.746 0.021 RESID 77 (C): N 119.360 119.360 116.180 3.180 RESID 77 (C): HA 4.732 4.732 5.481 -0.749 RESID 77 (C): CA 56.870 56.870 56.626 0.244 RESID 77 (C): CB 31.698 31.698 30.993 0.705 RESID 77 (C): H 9.510 9.510 8.148 1.362 RESID 78 (S): N 114.841 114.841 117.745 -2.904 RESID 78 (S): HA 4.037 4.037 4.041 -0.004 RESID 78 (S): CA 61.756 61.756 61.350 0.406 RESID 78 (S): CB 62.254 62.254 62.257 -0.003 RESID 78 (S): H 8.593 8.593 8.684 -0.091 RESID 79 (G): N 111.904 111.904 109.653 2.251 RESID 79 (G): CA 46.777 46.777 46.987 -0.210 RESID 79 (G): H 8.391 8.391 8.874 -0.483 RESID 80 (C): N 126.807 126.807 120.653 6.154 RESID 80 (C): HA 3.954 3.954 4.166 -0.212 RESID 80 (C): CA 65.189 65.189 63.724 1.465 RESID 80 (C): CB 28.846 28.846 27.811 1.035 RESID 80 (C): H 9.039 9.039 7.858 1.181 RESID 81 (L): N 120.440 120.440 122.708 -2.268 RESID 81 (L): HA 4.132 4.132 4.246 -0.114 RESID 81 (L): CA 57.443 57.443 57.922 -0.479 RESID 81 (L): CB 41.782 41.782 42.294 -0.512 RESID 81 (L): H 8.109 8.109 8.024 0.085 RESID 82 (E): N 120.149 120.149 117.085 3.064 RESID 82 (E): HA 4.037 4.037 3.975 0.062 RESID 82 (E): CA 59.319 59.319 58.966 0.353 RESID 82 (E): CB 28.927 28.927 29.419 -0.492 RESID 82 (E): H 8.432 8.432 8.415 0.017 RESID 83 (A): N 120.334 120.334 121.337 -1.003 RESID 83 (A): HA 4.299 4.299 4.311 -0.012 RESID 83 (A): CA 53.543 53.543 53.973 -0.430 RESID 83 (A): CB 18.334 18.334 19.370 -1.036 RESID 83 (A): H 7.715 7.715 7.547 0.168 RESID 84 (S): N 112.368 112.368 114.008 -1.640 RESID 84 (S): HA 4.494 4.494 4.625 -0.131 RESID 84 (S): CA 58.210 58.210 58.537 -0.327 RESID 84 (S): CB 63.837 63.837 63.444 0.393 RESID 84 (S): H 7.570 7.570 8.051 -0.481 RESID 85 (G): N 110.612 110.612 110.123 0.489 RESID 85 (G): CA 46.841 46.841 45.549 1.292 RESID 85 (G): H 7.955 7.955 7.807 0.148 RESID 86 (M): N 113.856 113.856 120.902 -7.046 RESID 86 (M): HA 3.804 3.804 4.439 -0.635 RESID 86 (M): CA 55.160 55.160 55.289 -0.129 RESID 86 (M): CB 28.494 28.494 32.469 -3.975 RESID 86 (M): H 8.489 8.489 8.391 0.098 RESID 87 (Q): N 116.394 116.394 119.087 -2.693 RESID 87 (Q): HA 4.449 4.449 4.487 -0.038 RESID 87 (Q): CA 53.404 53.404 55.378 -1.974 RESID 87 (Q): CB 30.964 30.964 31.477 -0.513 RESID 87 (Q): H 7.188 7.188 7.535 -0.347 RESID 88 (C): N 124.484 124.484 120.895 3.589 RESID 88 (C): HA 4.300 4.300 5.007 -0.707 RESID 88 (C): CA 57.101 57.101 54.443 2.659 RESID 88 (C): CB 31.117 31.117 28.519 2.598 RESID 88 (C): H 8.616 8.616 8.757 -0.141 RESID 89 (P): HA 4.509 4.509 4.398 0.111 RESID 89 (P): CA 63.715 63.715 64.040 -0.324 RESID 89 (P): CB 31.717 31.717 31.805 -0.088 RESID 90 (I): N 123.484 123.484 119.072 4.412 RESID 90 (I): HA 3.783 3.783 3.857 -0.074 RESID 90 (I): CA 62.878 62.878 64.612 -1.734 RESID 90 (I): CB 37.483 37.483 37.855 -0.372 RESID 90 (I): H 8.908 8.908 8.451 0.457 RESID 91 (C): N 120.890 120.890 115.318 5.572 RESID 91 (C): HA 4.517 4.517 4.567 -0.050 RESID 91 (C): CA 60.891 60.891 57.683 3.208 RESID 91 (C): CB 31.244 31.244 28.520 2.724 RESID 91 (C): H 8.587 8.587 7.950 0.637 RESID 92 (Q): N 116.563 116.563 120.498 -3.935 RESID 92 (Q): HA 4.132 4.132 4.066 0.066 RESID 92 (Q): CA 56.824 56.824 57.421 -0.597 RESID 92 (Q): CB 27.216 27.216 28.940 -1.724 RESID 92 (Q): H 7.787 7.787 7.673 0.114 RESID 93 (A): N 125.273 125.273 122.369 2.904 RESID 93 (A): HA 4.561 4.561 4.620 -0.059 RESID 93 (A): CA 50.862 50.862 49.581 1.281 RESID 93 (A): CB 18.415 18.415 18.916 -0.501 RESID 93 (A): H 8.031 8.031 7.427 0.604 RESID 94 (P): HA 4.538 4.538 4.197 0.341 RESID 94 (P): CA 62.513 62.513 62.276 0.237 RESID 94 (P): CB 31.684 31.684 32.251 -0.567 RESID 95 (W): N 121.986 121.986 122.384 -0.398 RESID 95 (W): HA 5.042 5.042 4.775 0.267 RESID 95 (W): CA 54.005 54.005 55.252 -1.247 RESID 95 (W): CB 28.846 28.846 28.293 0.553 RESID 95 (W): H 8.012 8.012 8.009 0.003 RESID 96 (P): CA 62.690 62.690 63.930 -1.240 RESID 96 (P): CB 31.770 31.770 32.564 -0.794 RESID 97 (L): N 122.075 122.075 117.613 4.462 RESID 97 (L): HA 4.299 4.299 3.869 0.430 RESID 97 (L): CA 55.206 55.206 55.008 0.198 RESID 97 (L): CB 42.046 42.046 41.541 0.505 RESID 97 (L): H 8.145 8.145 7.903 0.242 RESID 98 (G): N 110.020 110.020 106.834 3.186 RESID 98 (G): CA 45.085 45.085 44.981 0.104 RESID 98 (G): H 8.444 8.444 8.588 -0.144 RESID 99 (A): N 123.511 123.511 123.964 -0.453 RESID 99 (A): HA 4.299 4.299 4.596 -0.297 RESID 99 (A): CA 52.249 52.249 51.612 0.637 RESID 99 (A): CB 18.936 18.936 20.712 -1.776 RESID 99 (A): H 8.176 8.176 7.913 0.263 RESID 100 (D): N 119.098 119.098 120.619 -1.521 RESID 100 (D): HA 4.561 4.561 4.829 -0.268 RESID 100 (D): CA 53.912 53.912 53.827 0.085 RESID 100 (D): CB 40.580 40.580 41.267 -0.687 RESID 100 (D): H 8.383 8.383 8.403 -0.020 RESID 101 (T): N 116.696 116.696 117.252 -0.556 RESID 101 (T): HA 4.517 4.517 4.808 -0.291 RESID 101 (T): CA 59.551 59.551 58.887 0.664 RESID 101 (T): CB 69.589 69.589 69.313 0.276 RESID 101 (T): H 8.017 8.017 8.334 -0.317 RESID 102 (P): HA 4.336 4.336 4.373 -0.037 RESID 102 (P): CA 62.884 62.884 63.770 -0.886 RESID 102 (P): CB 31.767 31.767 31.829 -0.062 RESID 103 (A): N 125.184 125.184 122.981 2.203 RESID 103 (A): HA 4.285 4.285 4.448 -0.163 RESID 103 (A): CA 52.017 52.017 51.567 0.450 RESID 103 (A): CB 18.974 18.974 20.028 -1.054 RESID 103 (A): H 8.333 8.333 7.696 0.637 N HA C CA CB H RESID 51 (E): 1.544 -0.000 ----- -1.137 -0.688 -0.389 RESID 52 (F): 3.498 -0.240 ----- 0.571 -2.631 0.584 RESID 53 (Q): 0.605 -0.067 ----- 0.477 -0.866 -0.626 RESID 54 (F): -3.836 0.081 ----- 0.889 1.030 -0.200 RESID 55 (L): -3.867 0.153 ----- -1.257 -0.322 -0.003 RESID 56 (R): -5.251 -0.100 ----- -0.078 -0.999 -0.316 RESID 57 (C): 2.044 -0.551 ----- 0.930 1.654 0.482 RESID 58 (Q): -0.022 0.067 ----- 0.055 1.290 0.338 RESID 59 (Q): 3.861 0.329 ----- 0.196 0.418 0.927 RESID 60 (C): 3.605 0.103 ----- -0.040 1.812 1.019 RESID 61 (Q): -1.779 0.103 ----- 0.914 -0.675 -0.628 RESID 62 (A): 5.209 -0.187 ----- 1.181 -0.442 1.191 RESID 63 (E): -0.902 -0.209 ----- 0.656 -0.405 -0.065 RESID 64 (A): 0.478 0.127 ----- -1.879 -0.917 -0.037 RESID 65 (K): -0.437 0.028 ----- -1.269 -0.735 -0.531 RESID 66 (C): 1.592 -0.027 ----- -2.149 ----- 0.868 RESID 67 (P): ----- -0.044 ----- -0.056 1.173 ----- RESID 68 (K): -1.983 -0.204 ----- -0.507 0.070 0.521 RESID 69 (L): 0.108 -0.453 ----- 0.213 -2.559 -0.126 RESID 70 (L): 6.208 -0.236 ----- 1.582 0.233 0.604 RESID 71 (P): ----- -0.072 ----- -0.251 -0.401 ----- RESID 72 (C): -5.280 -0.111 ----- -1.167 4.300 -0.330 RESID 73 (L): -2.232 -0.096 ----- 0.541 -1.506 0.713 RESID 74 (H): 3.716 0.220 ----- 4.056 -0.423 0.284 RESID 75 (T): 0.957 0.004 ----- 0.058 -0.101 0.369 RESID 76 (L): 2.243 1.058 ----- -2.127 -0.985 0.021 RESID 77 (C): 3.180 -0.749 ----- 0.244 0.705 1.362 RESID 78 (S): -2.904 -0.004 ----- 0.406 -0.003 -0.091 RESID 79 (G): 2.251 ----- ----- -0.210 ----- -0.483 RESID 80 (C): 6.154 -0.212 ----- 1.465 1.035 1.181 RESID 81 (L): -2.268 -0.114 ----- -0.479 -0.512 0.085 RESID 82 (E): 3.064 0.062 ----- 0.353 -0.492 0.017 RESID 83 (A): -1.003 -0.012 ----- -0.430 -1.036 0.168 RESID 84 (S): -1.640 -0.131 ----- -0.327 0.393 -0.481 RESID 85 (G): 0.489 ----- ----- 1.292 ----- 0.148 RESID 86 (M): -7.046 -0.635 ----- -0.129 -3.975 0.098 RESID 87 (Q): -2.693 -0.038 ----- -1.974 -0.513 -0.347 RESID 88 (C): 3.589 -0.707 ----- 2.659 2.598 -0.141 RESID 89 (P): ----- 0.111 ----- -0.324 -0.088 ----- RESID 90 (I): 4.412 -0.074 ----- -1.734 -0.372 0.457 RESID 91 (C): 5.572 -0.050 ----- 3.208 2.724 0.637 RESID 92 (Q): -3.935 0.066 ----- -0.597 -1.724 0.114 RESID 93 (A): 2.904 -0.059 ----- 1.281 -0.501 0.604 RESID 94 (P): ----- 0.341 ----- 0.237 -0.567 ----- RESID 95 (W): -0.398 0.267 ----- -1.247 0.553 0.003 RESID 96 (P): ----- ----- ----- -1.240 -0.794 ----- RESID 97 (L): 4.462 0.430 ----- 0.198 0.505 0.242 RESID 98 (G): 3.186 ----- ----- 0.104 ----- -0.144 RESID 99 (A): -0.453 -0.297 ----- 0.637 -1.776 0.263 RESID 100 (D): -1.521 -0.268 ----- 0.085 -0.687 -0.020 RESID 101 (T): -0.556 -0.291 ----- 0.664 0.276 -0.317 RESID 102 (P): ----- -0.037 ----- -0.886 -0.062 ----- RESID 103 (A): 2.203 -0.163 ----- 0.450 -1.054 0.637 DATA CS_STAT_INFO N RMS: 3.220 ppm Count: 48 Average Difference: -0.535 +/- 3.208 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 56 Average Difference: 0.027 +/- 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: 1.213 ppm Count: 54 Average Difference: -0.086 +/- 1.222 ppm DATA CS_STAT_INFO CB RMS: 1.371 ppm Count: 50 Average Difference: 0.150 +/- 1.376 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 48 Average Difference: -0.171 +/- 0.506 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 50 (E): N 120.583 120.583 120.326 0.257 RESID 50 (E): HA 4.168 4.168 4.718 -0.550 RESID 50 (E): CA 56.824 56.824 55.997 0.827 RESID 50 (E): CB 29.718 29.718 32.697 -2.979 RESID 50 (E): H 8.300 8.300 8.583 -0.283 RESID 51 (E): N 121.142 121.142 120.478 0.664 RESID 51 (E): HA 4.124 4.124 4.790 -0.666 RESID 51 (E): CA 56.362 56.362 55.802 0.560 RESID 51 (E): CB 29.727 29.727 31.081 -1.354 RESID 51 (E): H 8.140 8.140 8.509 -0.369 RESID 52 (F): N 120.500 120.500 121.348 -0.848 RESID 52 (F): HA 4.515 4.515 4.702 -0.187 RESID 52 (F): CA 57.409 57.409 58.331 -0.922 RESID 52 (F): CB 39.326 39.326 40.320 -0.994 RESID 52 (F): H 8.106 8.106 8.524 -0.418 RESID 53 (Q): N 121.616 121.616 125.549 -3.933 RESID 53 (Q): HA 4.212 4.212 4.644 -0.432 RESID 53 (Q): CA 55.345 55.345 55.732 -0.387 RESID 53 (Q): CB 29.357 29.357 29.066 0.291 RESID 53 (Q): H 8.047 8.047 8.426 -0.379 RESID 54 (F): N 120.217 120.217 121.722 -1.505 RESID 54 (F): HA 4.648 4.648 4.824 -0.176 RESID 54 (F): CA 56.824 56.824 57.756 -0.932 RESID 54 (F): CB 39.522 39.522 40.475 -0.953 RESID 54 (F): H 7.956 7.956 8.699 -0.743 RESID 55 (L): N 123.391 123.391 123.121 0.270 RESID 55 (L): HA 4.386 4.386 4.139 0.247 RESID 55 (L): CA 54.421 54.421 53.166 1.255 RESID 55 (L): CB 43.024 43.024 45.599 -2.575 RESID 55 (L): H 8.567 8.567 8.199 0.368 RESID 56 (R): N 120.442 120.442 119.515 0.927 RESID 56 (R): HA 4.569 4.569 4.600 -0.031 RESID 56 (R): CA 54.553 54.553 54.889 -0.336 RESID 56 (R): CB 31.817 31.817 32.967 -1.150 RESID 56 (R): H 8.101 8.101 8.268 -0.167 RESID 57 (C): N 123.891 123.891 125.035 -1.144 RESID 57 (C): HA 3.953 3.953 4.410 -0.457 RESID 57 (C): CA 59.135 59.135 59.228 -0.093 RESID 57 (C): CB 31.290 31.290 29.033 2.257 RESID 57 (C): H 8.828 8.828 8.781 0.047 RESID 58 (Q): N 128.172 128.172 128.693 -0.521 RESID 58 (Q): HA 4.121 4.121 4.020 0.101 RESID 58 (Q): CA 58.528 58.528 58.265 0.263 RESID 58 (Q): CB 29.950 29.950 28.731 1.219 RESID 58 (Q): H 9.222 9.222 8.698 0.524 RESID 59 (Q): N 121.709 121.709 118.335 3.374 RESID 59 (Q): HA 4.589 4.589 4.284 0.305 RESID 59 (Q): CA 57.609 57.609 57.425 0.184 RESID 59 (Q): CB 29.717 29.717 29.252 0.465 RESID 59 (Q): H 9.200 9.200 8.334 0.866 RESID 60 (C): N 119.482 119.482 116.346 3.136 RESID 60 (C): HA 4.794 4.794 4.647 0.147 RESID 60 (C): CA 59.458 59.458 58.541 0.917 RESID 60 (C): CB 32.179 32.179 29.857 2.322 RESID 60 (C): H 8.566 8.566 7.459 1.107 RESID 61 (Q): N 115.153 115.153 118.877 -3.724 RESID 61 (Q): HA 4.153 4.153 4.019 0.134 RESID 61 (Q): CA 57.979 57.979 56.861 1.118 RESID 61 (Q): CB 25.342 25.342 26.893 -1.551 RESID 61 (Q): H 7.672 7.672 8.250 -0.578 RESID 62 (A): N 124.669 124.669 120.156 4.513 RESID 62 (A): HA 4.437 4.437 4.615 -0.178 RESID 62 (A): CA 52.064 52.064 51.656 0.408 RESID 62 (A): CB 20.822 20.822 21.294 -0.472 RESID 62 (A): H 8.728 8.728 7.652 1.076 RESID 63 (E): N 119.649 119.649 120.575 -0.926 RESID 63 (E): HA 4.037 4.037 4.401 -0.364 RESID 63 (E): CA 57.332 57.332 56.617 0.715 RESID 63 (E): CB 29.262 29.262 29.338 -0.076 RESID 63 (E): H 8.523 8.523 8.537 -0.014 RESID 64 (A): N 128.762 128.762 128.262 0.500 RESID 64 (A): HA 4.386 4.386 4.423 -0.037 RESID 64 (A): CA 50.354 50.354 51.988 -1.634 RESID 64 (A): CB 18.335 18.335 19.288 -0.953 RESID 64 (A): H 8.581 8.581 8.599 -0.018 RESID 65 (K): N 122.223 122.223 122.114 0.109 RESID 65 (K): HA 4.081 4.081 4.150 -0.069 RESID 65 (K): CA 57.055 57.055 58.202 -1.147 RESID 65 (K): CB 32.306 32.306 32.995 -0.689 RESID 65 (K): H 8.175 8.175 8.680 -0.505 RESID 66 (C): N 117.296 117.296 119.324 -2.028 RESID 66 (C): HA 4.692 4.692 4.797 -0.105 RESID 66 (C): CA 53.727 53.727 55.697 -1.970 RESID 66 (C): H 8.790 8.790 8.043 0.747 RESID 67 (P): HA 4.397 4.397 4.675 -0.278 RESID 67 (P): CA 62.829 62.829 62.771 0.058 RESID 67 (P): CB 31.785 31.785 31.189 0.596 RESID 68 (K): N 121.724 121.724 126.341 -4.617 RESID 68 (K): HA 4.285 4.285 4.561 -0.276 RESID 68 (K): CA 54.929 54.929 55.299 -0.370 RESID 68 (K): CB 33.327 33.327 35.135 -1.808 RESID 68 (K): H 8.662 8.662 9.042 -0.380 RESID 69 (L): N 125.851 125.851 123.177 2.674 RESID 69 (L): HA 4.474 4.474 4.713 -0.239 RESID 69 (L): CA 54.454 54.454 54.488 -0.034 RESID 69 (L): CB 41.720 41.720 43.240 -1.520 RESID 69 (L): H 8.320 8.320 8.384 -0.064 RESID 70 (L): N 128.488 128.488 123.417 5.071 RESID 70 (L): HA 4.648 4.648 4.945 -0.297 RESID 70 (L): CA 53.127 53.127 51.838 1.289 RESID 70 (L): CB 42.832 42.832 43.928 -1.097 RESID 70 (L): H 8.677 8.677 8.049 0.628 RESID 71 (P): HA 4.276 4.276 4.460 -0.184 RESID 71 (P): CA 64.790 64.790 64.902 -0.112 RESID 71 (P): CB 31.460 31.460 31.983 -0.523 RESID 72 (C): N 112.135 112.135 118.293 -6.158 RESID 72 (C): HA 4.274 4.274 4.690 -0.416 RESID 72 (C): CA 57.194 57.194 56.807 0.387 RESID 72 (C): CB 31.085 31.085 26.009 5.076 RESID 72 (C): H 7.204 7.204 7.855 -0.651 RESID 73 (L): N 114.341 114.341 118.106 -3.765 RESID 73 (L): HA 3.868 3.868 3.988 -0.120 RESID 73 (L): CA 56.500 56.500 56.233 0.267 RESID 73 (L): CB 37.671 37.671 39.809 -2.138 RESID 73 (L): H 8.043 8.043 7.761 0.282 RESID 74 (H): N 120.386 120.386 116.134 4.252 RESID 74 (H): HA 4.990 4.990 4.729 0.261 RESID 74 (H): CA 58.672 58.672 55.025 3.647 RESID 74 (H): CB 31.354 31.354 31.505 -0.151 RESID 74 (H): H 7.831 7.831 7.880 -0.049 RESID 75 (T): N 118.963 118.963 117.879 1.084 RESID 75 (T): HA 4.730 4.730 4.907 -0.177 RESID 75 (T): CA 62.185 62.185 62.159 0.026 RESID 75 (T): CB 69.640 69.640 69.876 -0.236 RESID 75 (T): H 8.889 8.889 8.366 0.523 RESID 76 (L): N 128.330 128.330 126.620 1.710 RESID 76 (L): HA 5.933 5.933 4.880 1.053 RESID 76 (L): CA 51.509 51.509 53.327 -1.818 RESID 76 (L): CB 46.194 46.194 46.983 -0.789 RESID 76 (L): H 8.767 8.767 8.631 0.136 RESID 77 (C): N 119.360 119.360 116.655 2.705 RESID 77 (C): HA 4.732 4.732 5.584 -0.852 RESID 77 (C): CA 56.870 56.870 56.291 0.579 RESID 77 (C): CB 31.698 31.698 30.949 0.749 RESID 77 (C): H 9.510 9.510 8.312 1.198 RESID 78 (S): N 114.841 114.841 116.706 -1.865 RESID 78 (S): HA 4.037 4.037 4.126 -0.089 RESID 78 (S): CA 61.756 61.756 61.339 0.417 RESID 78 (S): CB 62.254 62.254 62.662 -0.408 RESID 78 (S): H 8.593 8.593 8.444 0.149 RESID 79 (G): N 111.904 111.904 109.550 2.354 RESID 79 (G): CA 46.777 46.777 47.028 -0.251 RESID 79 (G): H 8.391 8.391 8.759 -0.368 RESID 80 (C): N 126.807 126.807 120.691 6.116 RESID 80 (C): HA 3.954 3.954 4.227 -0.273 RESID 80 (C): CA 65.189 65.189 63.824 1.365 RESID 80 (C): CB 28.846 28.846 27.970 0.876 RESID 80 (C): H 9.039 9.039 7.385 1.654 RESID 81 (L): N 120.440 120.440 122.723 -2.283 RESID 81 (L): HA 4.132 4.132 4.226 -0.094 RESID 81 (L): CA 57.443 57.443 58.044 -0.601 RESID 81 (L): CB 41.782 41.782 42.201 -0.419 RESID 81 (L): H 8.109 8.109 7.975 0.134 RESID 82 (E): N 120.149 120.149 117.097 3.052 RESID 82 (E): HA 4.037 4.037 4.100 -0.063 RESID 82 (E): CA 59.319 59.319 58.642 0.677 RESID 82 (E): CB 28.927 28.927 29.538 -0.611 RESID 82 (E): H 8.432 8.432 8.440 -0.008 RESID 83 (A): N 120.334 120.334 120.770 -0.436 RESID 83 (A): HA 4.299 4.299 4.348 -0.049 RESID 83 (A): CA 53.543 53.543 53.707 -0.164 RESID 83 (A): CB 18.334 18.334 19.966 -1.632 RESID 83 (A): H 7.715 7.715 7.483 0.232 RESID 84 (S): N 112.368 112.368 112.898 -0.530 RESID 84 (S): HA 4.494 4.494 4.727 -0.233 RESID 84 (S): CA 58.210 58.210 57.338 0.872 RESID 84 (S): CB 63.837 63.837 63.660 0.177 RESID 84 (S): H 7.570 7.570 8.501 -0.931 RESID 85 (G): N 110.612 110.612 110.610 0.002 RESID 85 (G): CA 46.841 46.841 45.048 1.793 RESID 85 (G): H 7.955 7.955 7.937 0.018 RESID 86 (M): N 113.856 113.856 120.163 -6.307 RESID 86 (M): HA 3.804 3.804 4.428 -0.624 RESID 86 (M): CA 55.160 55.160 55.173 -0.013 RESID 86 (M): CB 28.494 28.494 32.260 -3.766 RESID 86 (M): H 8.489 8.489 8.381 0.108 RESID 87 (Q): N 116.394 116.394 118.346 -1.952 RESID 87 (Q): HA 4.449 4.449 4.467 -0.018 RESID 87 (Q): CA 53.404 53.404 54.505 -1.101 RESID 87 (Q): CB 30.964 30.964 31.037 -0.073 RESID 87 (Q): H 7.188 7.188 7.237 -0.049 RESID 88 (C): N 124.484 124.484 121.296 3.188 RESID 88 (C): HA 4.300 4.300 4.814 -0.514 RESID 88 (C): CA 57.101 57.101 55.030 2.071 RESID 88 (C): CB 31.117 31.117 29.097 2.020 RESID 88 (C): H 8.616 8.616 8.553 0.063 RESID 89 (P): HA 4.509 4.509 4.348 0.161 RESID 89 (P): CA 63.715 63.715 64.733 -1.018 RESID 89 (P): CB 31.717 31.717 31.998 -0.281 RESID 90 (I): N 123.484 123.484 117.983 5.501 RESID 90 (I): HA 3.783 3.783 3.773 0.010 RESID 90 (I): CA 62.878 62.878 65.004 -2.126 RESID 90 (I): CB 37.483 37.483 37.993 -0.510 RESID 90 (I): H 8.908 8.908 7.822 1.086 RESID 91 (C): N 120.890 120.890 115.450 5.440 RESID 91 (C): HA 4.517 4.517 4.402 0.115 RESID 91 (C): CA 60.891 60.891 60.148 0.743 RESID 91 (C): CB 31.244 31.244 27.672 3.572 RESID 91 (C): H 8.587 8.587 7.524 1.063 RESID 92 (Q): N 116.563 116.563 118.995 -2.432 RESID 92 (Q): HA 4.132 4.132 4.370 -0.238 RESID 92 (Q): CA 56.824 56.824 55.239 1.585 RESID 92 (Q): CB 27.216 27.216 28.899 -1.683 RESID 92 (Q): H 7.787 7.787 7.309 0.478 RESID 93 (A): N 125.273 125.273 123.769 1.504 RESID 93 (A): HA 4.561 4.561 4.232 0.329 RESID 93 (A): CA 50.862 50.862 51.275 -0.413 RESID 93 (A): CB 18.415 18.415 18.456 -0.041 RESID 93 (A): H 8.031 8.031 7.343 0.688 RESID 94 (P): HA 4.538 4.538 4.209 0.329 RESID 94 (P): CA 62.513 62.513 63.398 -0.885 RESID 94 (P): CB 31.684 31.684 31.733 -0.049 RESID 95 (W): N 121.986 121.986 121.833 0.153 RESID 95 (W): HA 5.042 5.042 4.579 0.463 RESID 95 (W): CA 54.005 54.005 55.473 -1.468 RESID 95 (W): CB 28.846 28.846 28.860 -0.014 RESID 95 (W): H 8.012 8.012 7.289 0.723 RESID 96 (P): CA 62.690 62.690 62.343 0.347 RESID 96 (P): CB 31.770 31.770 32.631 -0.861 RESID 97 (L): N 122.075 122.075 118.657 3.418 RESID 97 (L): HA 4.299 4.299 4.064 0.235 RESID 97 (L): CA 55.206 55.206 55.937 -0.731 RESID 97 (L): CB 42.046 42.046 42.252 -0.206 RESID 97 (L): H 8.145 8.145 8.277 -0.132 RESID 98 (G): N 110.020 110.020 112.577 -2.557 RESID 98 (G): CA 45.085 45.085 45.234 -0.149 RESID 98 (G): H 8.444 8.444 8.298 0.146 RESID 99 (A): N 123.511 123.511 125.692 -2.181 RESID 99 (A): HA 4.299 4.299 4.175 0.124 RESID 99 (A): CA 52.249 52.249 53.824 -1.575 RESID 99 (A): CB 18.936 18.936 18.934 0.002 RESID 99 (A): H 8.176 8.176 8.448 -0.272 RESID 100 (D): N 119.098 119.098 114.449 4.649 RESID 100 (D): HA 4.561 4.561 4.969 -0.408 RESID 100 (D): CA 53.912 53.912 53.114 0.798 RESID 100 (D): CB 40.580 40.580 43.826 -3.246 RESID 100 (D): H 8.383 8.383 8.020 0.363 RESID 101 (T): N 116.696 116.696 114.101 2.595 RESID 101 (T): HA 4.517 4.517 4.880 -0.363 RESID 101 (T): CA 59.551 59.551 59.393 0.158 RESID 101 (T): CB 69.589 69.589 69.306 0.283 RESID 101 (T): H 8.017 8.017 7.974 0.043 RESID 102 (P): HA 4.336 4.336 4.457 -0.121 RESID 102 (P): CA 62.884 62.884 63.792 -0.908 RESID 102 (P): CB 31.767 31.767 32.094 -0.327 RESID 103 (A): N 125.184 125.184 122.133 3.051 RESID 103 (A): HA 4.285 4.285 4.370 -0.085 RESID 103 (A): CA 52.017 52.017 51.056 0.961 RESID 103 (A): CB 18.974 18.974 19.902 -0.928 RESID 103 (A): H 8.333 8.333 7.798 0.535 N HA C CA CB H RESID 51 (E): 0.664 -0.666 ----- 0.560 -1.354 -0.369 RESID 52 (F): -0.848 -0.187 ----- -0.922 -0.994 -0.418 RESID 53 (Q): -3.933 -0.432 ----- -0.387 0.291 -0.379 RESID 54 (F): -1.505 -0.176 ----- -0.932 -0.953 -0.743 RESID 55 (L): 0.270 0.247 ----- 1.255 -2.575 0.368 RESID 56 (R): 0.927 -0.031 ----- -0.336 -1.150 -0.167 RESID 57 (C): -1.144 -0.457 ----- -0.093 2.257 0.047 RESID 58 (Q): -0.521 0.101 ----- 0.263 1.219 0.524 RESID 59 (Q): 3.374 0.305 ----- 0.184 0.465 0.866 RESID 60 (C): 3.136 0.147 ----- 0.917 2.322 1.107 RESID 61 (Q): -3.724 0.134 ----- 1.118 -1.551 -0.578 RESID 62 (A): 4.513 -0.178 ----- 0.408 -0.472 1.076 RESID 63 (E): -0.926 -0.364 ----- 0.715 -0.076 -0.014 RESID 64 (A): 0.500 -0.037 ----- -1.634 -0.953 -0.018 RESID 65 (K): 0.109 -0.069 ----- -1.147 -0.689 -0.505 RESID 66 (C): -2.028 -0.105 ----- -1.970 ----- 0.747 RESID 67 (P): ----- -0.278 ----- 0.058 0.596 ----- RESID 68 (K): -4.617 -0.276 ----- -0.370 -1.808 -0.380 RESID 69 (L): 2.674 -0.239 ----- -0.034 -1.520 -0.064 RESID 70 (L): 5.071 -0.297 ----- 1.289 -1.097 0.628 RESID 71 (P): ----- -0.184 ----- -0.112 -0.523 ----- RESID 72 (C): -6.158 -0.416 ----- 0.387 5.076 -0.651 RESID 73 (L): -3.765 -0.120 ----- 0.267 -2.138 0.282 RESID 74 (H): 4.252 0.261 ----- 3.647 -0.151 -0.049 RESID 75 (T): 1.084 -0.177 ----- 0.026 -0.236 0.523 RESID 76 (L): 1.710 1.053 ----- -1.818 -0.789 0.136 RESID 77 (C): 2.705 -0.852 ----- 0.579 0.749 1.198 RESID 78 (S): -1.865 -0.089 ----- 0.417 -0.408 0.149 RESID 79 (G): 2.354 ----- ----- -0.251 ----- -0.368 RESID 80 (C): 6.116 -0.273 ----- 1.365 0.876 1.654 RESID 81 (L): -2.283 -0.094 ----- -0.601 -0.419 0.134 RESID 82 (E): 3.052 -0.063 ----- 0.677 -0.611 -0.008 RESID 83 (A): -0.436 -0.049 ----- -0.164 -1.632 0.232 RESID 84 (S): -0.530 -0.233 ----- 0.872 0.177 -0.931 RESID 85 (G): 0.002 ----- ----- 1.793 ----- 0.018 RESID 86 (M): -6.307 -0.624 ----- -0.013 -3.766 0.108 RESID 87 (Q): -1.952 -0.018 ----- -1.101 -0.073 -0.049 RESID 88 (C): 3.188 -0.514 ----- 2.071 2.020 0.063 RESID 89 (P): ----- 0.161 ----- -1.018 -0.281 ----- RESID 90 (I): 5.501 0.010 ----- -2.126 -0.510 1.086 RESID 91 (C): 5.440 0.115 ----- 0.743 3.572 1.063 RESID 92 (Q): -2.432 -0.238 ----- 1.585 -1.683 0.478 RESID 93 (A): 1.504 0.329 ----- -0.413 -0.041 0.688 RESID 94 (P): ----- 0.329 ----- -0.885 -0.049 ----- RESID 95 (W): 0.153 0.463 ----- -1.468 -0.014 0.723 RESID 96 (P): ----- ----- ----- 0.347 -0.861 ----- RESID 97 (L): 3.418 0.235 ----- -0.731 -0.206 -0.132 RESID 98 (G): -2.557 ----- ----- -0.149 ----- 0.146 RESID 99 (A): -2.181 0.124 ----- -1.575 0.002 -0.272 RESID 100 (D): 4.649 -0.408 ----- 0.798 -3.246 0.363 RESID 101 (T): 2.595 -0.363 ----- 0.158 0.283 0.043 RESID 102 (P): ----- -0.121 ----- -0.908 -0.327 ----- RESID 103 (A): 3.051 -0.085 ----- 0.961 -0.928 0.535 DATA CS_STAT_INFO N RMS: 3.102 ppm Count: 48 Average Difference: -0.470 +/- 3.098 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 56 Average Difference: 0.069 +/- 0.328 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: 1.089 ppm Count: 54 Average Difference: -0.058 +/- 1.097 ppm DATA CS_STAT_INFO CB RMS: 1.591 ppm Count: 50 Average Difference: 0.343 +/- 1.570 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 48 Average Difference: -0.179 +/- 0.564 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 50 (E): N 120.583 120.583 123.214 -2.631 RESID 50 (E): HA 4.168 4.168 4.253 -0.085 RESID 50 (E): CA 56.824 56.824 56.704 0.120 RESID 50 (E): CB 29.718 29.718 29.004 0.714 RESID 50 (E): H 8.300 8.300 8.265 0.035 RESID 51 (E): N 121.142 121.142 122.365 -1.223 RESID 51 (E): HA 4.124 4.124 4.038 0.086 RESID 51 (E): CA 56.362 56.362 57.146 -0.784 RESID 51 (E): CB 29.727 29.727 29.172 0.555 RESID 51 (E): H 8.140 8.140 8.345 -0.205 RESID 52 (F): N 120.500 120.500 121.932 -1.432 RESID 52 (F): HA 4.515 4.515 4.538 -0.023 RESID 52 (F): CA 57.409 57.409 58.021 -0.612 RESID 52 (F): CB 39.326 39.326 40.352 -1.026 RESID 52 (F): H 8.106 8.106 8.477 -0.371 RESID 53 (Q): N 121.616 121.616 123.392 -1.776 RESID 53 (Q): HA 4.212 4.212 3.815 0.397 RESID 53 (Q): CA 55.345 55.345 54.513 0.832 RESID 53 (Q): CB 29.357 29.357 31.400 -2.043 RESID 53 (Q): H 8.047 8.047 8.174 -0.127 RESID 54 (F): N 120.217 120.217 120.627 -0.410 RESID 54 (F): HA 4.648 4.648 4.958 -0.310 RESID 54 (F): CA 56.824 56.824 57.083 -0.259 RESID 54 (F): CB 39.522 39.522 40.340 -0.818 RESID 54 (F): H 7.956 7.956 7.929 0.027 RESID 55 (L): N 123.391 123.391 123.442 -0.051 RESID 55 (L): HA 4.386 4.386 4.836 -0.450 RESID 55 (L): CA 54.421 54.421 54.597 -0.176 RESID 55 (L): CB 43.024 43.024 45.190 -2.166 RESID 55 (L): H 8.567 8.567 8.497 0.070 RESID 56 (R): N 120.442 120.442 121.751 -1.309 RESID 56 (R): HA 4.569 4.569 4.696 -0.127 RESID 56 (R): CA 54.553 54.553 55.166 -0.613 RESID 56 (R): CB 31.817 31.817 33.186 -1.369 RESID 56 (R): H 8.101 8.101 8.540 -0.439 RESID 57 (C): N 123.891 123.891 123.510 0.381 RESID 57 (C): HA 3.953 3.953 4.408 -0.455 RESID 57 (C): CA 59.135 59.135 59.294 -0.159 RESID 57 (C): CB 31.290 31.290 29.392 1.898 RESID 57 (C): H 8.828 8.828 8.915 -0.087 RESID 58 (Q): N 128.172 128.172 128.961 -0.789 RESID 58 (Q): HA 4.121 4.121 4.050 0.071 RESID 58 (Q): CA 58.528 58.528 58.498 0.030 RESID 58 (Q): CB 29.950 29.950 28.722 1.228 RESID 58 (Q): H 9.222 9.222 8.759 0.463 RESID 59 (Q): N 121.709 121.709 118.041 3.668 RESID 59 (Q): HA 4.589 4.589 4.270 0.319 RESID 59 (Q): CA 57.609 57.609 57.699 -0.090 RESID 59 (Q): CB 29.717 29.717 29.107 0.610 RESID 59 (Q): H 9.200 9.200 8.310 0.890 RESID 60 (C): N 119.482 119.482 116.589 2.893 RESID 60 (C): HA 4.794 4.794 4.722 0.072 RESID 60 (C): CA 59.458 59.458 58.892 0.566 RESID 60 (C): CB 32.179 32.179 30.008 2.171 RESID 60 (C): H 8.566 8.566 7.460 1.106 RESID 61 (Q): N 115.153 115.153 118.973 -3.820 RESID 61 (Q): HA 4.153 4.153 4.013 0.140 RESID 61 (Q): CA 57.979 57.979 57.088 0.891 RESID 61 (Q): CB 25.342 25.342 27.073 -1.731 RESID 61 (Q): H 7.672 7.672 8.441 -0.769 RESID 62 (A): N 124.669 124.669 119.486 5.183 RESID 62 (A): HA 4.437 4.437 4.610 -0.173 RESID 62 (A): CA 52.064 52.064 51.136 0.928 RESID 62 (A): CB 20.822 20.822 21.399 -0.577 RESID 62 (A): H 8.728 8.728 7.604 1.124 RESID 63 (E): N 119.649 119.649 120.545 -0.896 RESID 63 (E): HA 4.037 4.037 4.215 -0.178 RESID 63 (E): CA 57.332 57.332 56.789 0.542 RESID 63 (E): CB 29.262 29.262 29.775 -0.513 RESID 63 (E): H 8.523 8.523 8.550 -0.027 RESID 64 (A): N 128.762 128.762 129.300 -0.538 RESID 64 (A): HA 4.386 4.386 4.424 -0.038 RESID 64 (A): CA 50.354 50.354 51.358 -1.004 RESID 64 (A): CB 18.335 18.335 18.546 -0.211 RESID 64 (A): H 8.581 8.581 8.670 -0.089 RESID 65 (K): N 122.223 122.223 120.943 1.280 RESID 65 (K): HA 4.081 4.081 4.084 -0.003 RESID 65 (K): CA 57.055 57.055 58.220 -1.165 RESID 65 (K): CB 32.306 32.306 32.591 -0.285 RESID 65 (K): H 8.175 8.175 8.258 -0.083 RESID 66 (C): N 117.296 117.296 119.206 -1.910 RESID 66 (C): HA 4.692 4.692 4.813 -0.121 RESID 66 (C): CA 53.727 53.727 56.412 -2.685 RESID 66 (C): H 8.790 8.790 7.850 0.940 RESID 67 (P): HA 4.397 4.397 4.453 -0.056 RESID 67 (P): CA 62.829 62.829 62.798 0.031 RESID 67 (P): CB 31.785 31.785 30.974 0.810 RESID 68 (K): N 121.724 121.724 124.649 -2.925 RESID 68 (K): HA 4.285 4.285 4.547 -0.262 RESID 68 (K): CA 54.929 54.929 54.826 0.103 RESID 68 (K): CB 33.327 33.327 33.950 -0.623 RESID 68 (K): H 8.662 8.662 8.325 0.337 RESID 69 (L): N 125.851 125.851 124.418 1.433 RESID 69 (L): HA 4.474 4.474 5.178 -0.704 RESID 69 (L): CA 54.454 54.454 53.260 1.194 RESID 69 (L): CB 41.720 41.720 45.034 -3.314 RESID 69 (L): H 8.320 8.320 8.516 -0.196 RESID 70 (L): N 128.488 128.488 121.914 6.574 RESID 70 (L): HA 4.648 4.648 4.977 -0.329 RESID 70 (L): CA 53.127 53.127 51.778 1.349 RESID 70 (L): CB 42.832 42.832 44.244 -1.412 RESID 70 (L): H 8.677 8.677 8.156 0.521 RESID 71 (P): HA 4.276 4.276 4.388 -0.112 RESID 71 (P): CA 64.790 64.790 65.256 -0.466 RESID 71 (P): CB 31.460 31.460 31.755 -0.295 RESID 72 (C): N 112.135 112.135 117.971 -5.836 RESID 72 (C): HA 4.274 4.274 4.623 -0.349 RESID 72 (C): CA 57.194 57.194 58.038 -0.844 RESID 72 (C): CB 31.085 31.085 27.040 4.045 RESID 72 (C): H 7.204 7.204 7.797 -0.593 RESID 73 (L): N 114.341 114.341 121.469 -7.128 RESID 73 (L): HA 3.868 3.868 3.988 -0.120 RESID 73 (L): CA 56.500 56.500 55.991 0.509 RESID 73 (L): CB 37.671 37.671 38.686 -1.015 RESID 73 (L): H 8.043 8.043 7.578 0.465 RESID 74 (H): N 120.386 120.386 119.258 1.128 RESID 74 (H): HA 4.990 4.990 4.955 0.035 RESID 74 (H): CA 58.672 58.672 55.032 3.640 RESID 74 (H): CB 31.354 31.354 34.145 -2.791 RESID 74 (H): H 7.831 7.831 7.959 -0.128 RESID 75 (T): N 118.963 118.963 118.606 0.357 RESID 75 (T): HA 4.730 4.730 4.665 0.065 RESID 75 (T): CA 62.185 62.185 62.480 -0.295 RESID 75 (T): CB 69.640 69.640 69.720 -0.080 RESID 75 (T): H 8.889 8.889 8.570 0.319 RESID 76 (L): N 128.330 128.330 127.642 0.688 RESID 76 (L): HA 5.933 5.933 4.839 1.094 RESID 76 (L): CA 51.509 51.509 53.651 -2.142 RESID 76 (L): CB 46.194 46.194 47.231 -1.037 RESID 76 (L): H 8.767 8.767 8.658 0.110 RESID 77 (C): N 119.360 119.360 116.850 2.510 RESID 77 (C): HA 4.732 4.732 5.504 -0.772 RESID 77 (C): CA 56.870 56.870 55.316 1.554 RESID 77 (C): CB 31.698 31.698 30.489 1.209 RESID 77 (C): H 9.510 9.510 8.282 1.228 RESID 78 (S): N 114.841 114.841 117.515 -2.674 RESID 78 (S): HA 4.037 4.037 4.054 -0.017 RESID 78 (S): CA 61.756 61.756 61.875 -0.119 RESID 78 (S): CB 62.254 62.254 62.734 -0.480 RESID 78 (S): H 8.593 8.593 8.370 0.223 RESID 79 (G): N 111.904 111.904 108.950 2.954 RESID 79 (G): CA 46.777 46.777 46.992 -0.215 RESID 79 (G): H 8.391 8.391 8.593 -0.202 RESID 80 (C): N 126.807 126.807 120.583 6.224 RESID 80 (C): HA 3.954 3.954 4.301 -0.347 RESID 80 (C): CA 65.189 65.189 61.240 3.949 RESID 80 (C): CB 28.846 28.846 26.319 2.527 RESID 80 (C): H 9.039 9.039 7.554 1.485 RESID 81 (L): N 120.440 120.440 123.565 -3.125 RESID 81 (L): HA 4.132 4.132 4.339 -0.207 RESID 81 (L): CA 57.443 57.443 58.238 -0.795 RESID 81 (L): CB 41.782 41.782 42.270 -0.487 RESID 81 (L): H 8.109 8.109 7.913 0.196 RESID 82 (E): N 120.149 120.149 117.114 3.035 RESID 82 (E): HA 4.037 4.037 4.095 -0.058 RESID 82 (E): CA 59.319 59.319 58.753 0.566 RESID 82 (E): CB 28.927 28.927 29.793 -0.865 RESID 82 (E): H 8.432 8.432 8.108 0.324 RESID 83 (A): N 120.334 120.334 120.888 -0.554 RESID 83 (A): HA 4.299 4.299 4.358 -0.059 RESID 83 (A): CA 53.543 53.543 53.629 -0.086 RESID 83 (A): CB 18.334 18.334 19.914 -1.580 RESID 83 (A): H 7.715 7.715 7.470 0.245 RESID 84 (S): N 112.368 112.368 114.187 -1.819 RESID 84 (S): HA 4.494 4.494 4.679 -0.185 RESID 84 (S): CA 58.210 58.210 57.669 0.541 RESID 84 (S): CB 63.837 63.837 63.381 0.456 RESID 84 (S): H 7.570 7.570 8.480 -0.910 RESID 85 (G): N 110.612 110.612 110.553 0.059 RESID 85 (G): CA 46.841 46.841 45.657 1.184 RESID 85 (G): H 7.955 7.955 7.653 0.302 RESID 86 (M): N 113.856 113.856 118.584 -4.728 RESID 86 (M): HA 3.804 3.804 4.569 -0.765 RESID 86 (M): CA 55.160 55.160 55.523 -0.363 RESID 86 (M): CB 28.494 28.494 32.480 -3.986 RESID 86 (M): H 8.489 8.489 8.117 0.372 RESID 87 (Q): N 116.394 116.394 120.976 -4.582 RESID 87 (Q): HA 4.449 4.449 4.515 -0.066 RESID 87 (Q): CA 53.404 53.404 54.273 -0.869 RESID 87 (Q): CB 30.964 30.964 30.445 0.519 RESID 87 (Q): H 7.188 7.188 7.648 -0.460 RESID 88 (C): N 124.484 124.484 124.867 -0.383 RESID 88 (C): HA 4.300 4.300 4.479 -0.179 RESID 88 (C): CA 57.101 57.101 56.628 0.473 RESID 88 (C): CB 31.117 31.117 26.820 4.297 RESID 88 (C): H 8.616 8.616 8.809 -0.193 RESID 89 (P): HA 4.509 4.509 4.345 0.164 RESID 89 (P): CA 63.715 63.715 64.836 -1.121 RESID 89 (P): CB 31.717 31.717 31.854 -0.137 RESID 90 (I): N 123.484 123.484 118.748 4.736 RESID 90 (I): HA 3.783 3.783 3.825 -0.042 RESID 90 (I): CA 62.878 62.878 64.073 -1.195 RESID 90 (I): CB 37.483 37.483 37.506 -0.023 RESID 90 (I): H 8.908 8.908 7.893 1.015 RESID 91 (C): N 120.890 120.890 117.280 3.610 RESID 91 (C): HA 4.517 4.517 4.369 0.148 RESID 91 (C): CA 60.891 60.891 62.039 -1.148 RESID 91 (C): CB 31.244 31.244 26.381 4.864 RESID 91 (C): H 8.587 8.587 7.626 0.961 RESID 92 (Q): N 116.563 116.563 118.473 -1.910 RESID 92 (Q): HA 4.132 4.132 4.177 -0.045 RESID 92 (Q): CA 56.824 56.824 57.456 -0.632 RESID 92 (Q): CB 27.216 27.216 29.226 -2.010 RESID 92 (Q): H 7.787 7.787 7.583 0.204 RESID 93 (A): N 125.273 125.273 123.665 1.608 RESID 93 (A): HA 4.561 4.561 4.361 0.200 RESID 93 (A): CA 50.862 50.862 50.803 0.059 RESID 93 (A): CB 18.415 18.415 18.630 -0.215 RESID 93 (A): H 8.031 8.031 7.838 0.193 RESID 94 (P): HA 4.538 4.538 4.552 -0.014 RESID 94 (P): CA 62.513 62.513 62.719 -0.206 RESID 94 (P): CB 31.684 31.684 32.360 -0.676 RESID 95 (W): N 121.986 121.986 123.643 -1.657 RESID 95 (W): HA 5.042 5.042 4.685 0.357 RESID 95 (W): CA 54.005 54.005 55.770 -1.764 RESID 95 (W): CB 28.846 28.846 30.234 -1.388 RESID 95 (W): H 8.012 8.012 8.476 -0.464 RESID 96 (P): CA 62.690 62.690 62.783 -0.093 RESID 96 (P): CB 31.770 31.770 31.697 0.073 RESID 97 (L): N 122.075 122.075 125.954 -3.879 RESID 97 (L): HA 4.299 4.299 4.476 -0.177 RESID 97 (L): CA 55.206 55.206 54.755 0.451 RESID 97 (L): CB 42.046 42.046 41.317 0.729 RESID 97 (L): H 8.145 8.145 8.479 -0.334 RESID 98 (G): N 110.020 110.020 112.349 -2.329 RESID 98 (G): CA 45.085 45.085 44.290 0.795 RESID 98 (G): H 8.444 8.444 8.078 0.366 RESID 99 (A): N 123.511 123.511 124.550 -1.039 RESID 99 (A): HA 4.299 4.299 4.401 -0.102 RESID 99 (A): CA 52.249 52.249 52.217 0.032 RESID 99 (A): CB 18.936 18.936 19.345 -0.409 RESID 99 (A): H 8.176 8.176 8.259 -0.083 RESID 100 (D): N 119.098 119.098 121.011 -1.913 RESID 100 (D): HA 4.561 4.561 4.753 -0.192 RESID 100 (D): CA 53.912 53.912 53.623 0.288 RESID 100 (D): CB 40.580 40.580 42.267 -1.688 RESID 100 (D): H 8.383 8.383 8.496 -0.113 RESID 101 (T): N 116.696 116.696 114.640 2.056 RESID 101 (T): HA 4.517 4.517 4.702 -0.185 RESID 101 (T): CA 59.551 59.551 59.013 0.538 RESID 101 (T): CB 69.589 69.589 69.649 -0.060 RESID 101 (T): H 8.017 8.017 8.035 -0.018 RESID 102 (P): HA 4.336 4.336 4.368 -0.032 RESID 102 (P): CA 62.884 62.884 63.534 -0.650 RESID 102 (P): CB 31.767 31.767 31.632 0.135 RESID 103 (A): N 125.184 125.184 122.784 2.400 RESID 103 (A): HA 4.285 4.285 4.431 -0.146 RESID 103 (A): CA 52.017 52.017 51.368 0.648 RESID 103 (A): CB 18.974 18.974 19.579 -0.605 RESID 103 (A): H 8.333 8.333 7.805 0.528 N HA C CA CB H RESID 51 (E): -1.223 0.086 ----- -0.784 0.555 -0.205 RESID 52 (F): -1.432 -0.023 ----- -0.612 -1.026 -0.371 RESID 53 (Q): -1.776 0.397 ----- 0.832 -2.043 -0.127 RESID 54 (F): -0.410 -0.310 ----- -0.259 -0.818 0.027 RESID 55 (L): -0.051 -0.450 ----- -0.176 -2.166 0.070 RESID 56 (R): -1.309 -0.127 ----- -0.613 -1.369 -0.439 RESID 57 (C): 0.381 -0.455 ----- -0.159 1.898 -0.087 RESID 58 (Q): -0.789 0.071 ----- 0.030 1.228 0.463 RESID 59 (Q): 3.668 0.319 ----- -0.090 0.610 0.890 RESID 60 (C): 2.893 0.072 ----- 0.566 2.171 1.106 RESID 61 (Q): -3.820 0.140 ----- 0.891 -1.731 -0.769 RESID 62 (A): 5.183 -0.173 ----- 0.928 -0.577 1.124 RESID 63 (E): -0.896 -0.178 ----- 0.542 -0.513 -0.027 RESID 64 (A): -0.538 -0.038 ----- -1.004 -0.211 -0.089 RESID 65 (K): 1.280 -0.003 ----- -1.165 -0.285 -0.083 RESID 66 (C): -1.910 -0.121 ----- -2.685 ----- 0.940 RESID 67 (P): ----- -0.056 ----- 0.031 0.810 ----- RESID 68 (K): -2.925 -0.262 ----- 0.103 -0.623 0.337 RESID 69 (L): 1.433 -0.704 ----- 1.194 -3.314 -0.196 RESID 70 (L): 6.574 -0.329 ----- 1.349 -1.412 0.521 RESID 71 (P): ----- -0.112 ----- -0.466 -0.295 ----- RESID 72 (C): -5.836 -0.349 ----- -0.844 4.045 -0.593 RESID 73 (L): -7.128 -0.120 ----- 0.509 -1.015 0.465 RESID 74 (H): 1.128 0.035 ----- 3.640 -2.791 -0.128 RESID 75 (T): 0.357 0.065 ----- -0.295 -0.080 0.319 RESID 76 (L): 0.688 1.094 ----- -2.142 -1.037 0.110 RESID 77 (C): 2.510 -0.772 ----- 1.554 1.209 1.228 RESID 78 (S): -2.674 -0.017 ----- -0.119 -0.480 0.223 RESID 79 (G): 2.954 ----- ----- -0.215 ----- -0.202 RESID 80 (C): 6.224 -0.347 ----- 3.949 2.527 1.485 RESID 81 (L): -3.125 -0.207 ----- -0.795 -0.487 0.196 RESID 82 (E): 3.035 -0.058 ----- 0.566 -0.865 0.324 RESID 83 (A): -0.554 -0.059 ----- -0.086 -1.580 0.245 RESID 84 (S): -1.819 -0.185 ----- 0.541 0.456 -0.910 RESID 85 (G): 0.059 ----- ----- 1.184 ----- 0.302 RESID 86 (M): -4.728 -0.765 ----- -0.363 -3.986 0.372 RESID 87 (Q): -4.582 -0.066 ----- -0.869 0.519 -0.460 RESID 88 (C): -0.383 -0.179 ----- 0.473 4.297 -0.193 RESID 89 (P): ----- 0.164 ----- -1.121 -0.137 ----- RESID 90 (I): 4.736 -0.042 ----- -1.195 -0.023 1.015 RESID 91 (C): 3.610 0.148 ----- -1.148 4.864 0.961 RESID 92 (Q): -1.910 -0.045 ----- -0.632 -2.010 0.204 RESID 93 (A): 1.608 0.200 ----- 0.059 -0.215 0.193 RESID 94 (P): ----- -0.014 ----- -0.206 -0.676 ----- RESID 95 (W): -1.657 0.357 ----- -1.764 -1.388 -0.464 RESID 96 (P): ----- ----- ----- -0.093 0.073 ----- RESID 97 (L): -3.879 -0.177 ----- 0.451 0.729 -0.334 RESID 98 (G): -2.329 ----- ----- 0.795 ----- 0.366 RESID 99 (A): -1.039 -0.102 ----- 0.032 -0.409 -0.083 RESID 100 (D): -1.913 -0.192 ----- 0.288 -1.688 -0.113 RESID 101 (T): 2.056 -0.185 ----- 0.538 -0.060 -0.018 RESID 102 (P): ----- -0.032 ----- -0.650 0.135 ----- RESID 103 (A): 2.400 -0.146 ----- 0.648 -0.605 0.528 DATA CS_STAT_INFO N RMS: 3.004 ppm Count: 48 Average Difference: 0.219 +/- 3.028 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 56 Average Difference: 0.056 +/- 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: 1.121 ppm Count: 54 Average Difference: -0.023 +/- 1.131 ppm DATA CS_STAT_INFO CB RMS: 1.721 ppm Count: 50 Average Difference: 0.182 +/- 1.728 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 48 Average Difference: -0.170 +/- 0.530 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 50 (E): N 120.583 120.583 123.027 -2.444 RESID 50 (E): HA 4.168 4.168 4.606 -0.438 RESID 50 (E): CA 56.824 56.824 56.100 0.724 RESID 50 (E): CB 29.718 29.718 30.661 -0.943 RESID 50 (E): H 8.300 8.300 8.384 -0.084 RESID 51 (E): N 121.142 121.142 122.287 -1.145 RESID 51 (E): HA 4.124 4.124 4.403 -0.279 RESID 51 (E): CA 56.362 56.362 56.471 -0.110 RESID 51 (E): CB 29.727 29.727 30.477 -0.750 RESID 51 (E): H 8.140 8.140 8.753 -0.613 RESID 52 (F): N 120.500 120.500 119.098 1.402 RESID 52 (F): HA 4.515 4.515 4.354 0.161 RESID 52 (F): CA 57.409 57.409 58.184 -0.775 RESID 52 (F): CB 39.326 39.326 38.811 0.515 RESID 52 (F): H 8.106 8.106 8.459 -0.353 RESID 53 (Q): N 121.616 121.616 123.117 -1.501 RESID 53 (Q): HA 4.212 4.212 4.256 -0.044 RESID 53 (Q): CA 55.345 55.345 56.848 -1.503 RESID 53 (Q): CB 29.357 29.357 28.471 0.885 RESID 53 (Q): H 8.047 8.047 8.413 -0.366 RESID 54 (F): N 120.217 120.217 123.629 -3.412 RESID 54 (F): HA 4.648 4.648 4.627 0.021 RESID 54 (F): CA 56.824 56.824 58.268 -1.444 RESID 54 (F): CB 39.522 39.522 40.467 -0.945 RESID 54 (F): H 7.956 7.956 8.071 -0.115 RESID 55 (L): N 123.391 123.391 126.011 -2.620 RESID 55 (L): HA 4.386 4.386 4.211 0.175 RESID 55 (L): CA 54.421 54.421 54.838 -0.417 RESID 55 (L): CB 43.024 43.024 45.197 -2.173 RESID 55 (L): H 8.567 8.567 7.949 0.618 RESID 56 (R): N 120.442 120.442 123.064 -2.622 RESID 56 (R): HA 4.569 4.569 4.503 0.066 RESID 56 (R): CA 54.553 54.553 54.912 -0.359 RESID 56 (R): CB 31.817 31.817 32.580 -0.763 RESID 56 (R): H 8.101 8.101 7.928 0.173 RESID 57 (C): N 123.891 123.891 124.473 -0.582 RESID 57 (C): HA 3.953 3.953 4.331 -0.378 RESID 57 (C): CA 59.135 59.135 59.883 -0.748 RESID 57 (C): CB 31.290 31.290 29.681 1.609 RESID 57 (C): H 8.828 8.828 8.606 0.222 RESID 58 (Q): N 128.172 128.172 127.989 0.183 RESID 58 (Q): HA 4.121 4.121 4.275 -0.154 RESID 58 (Q): CA 58.528 58.528 57.983 0.545 RESID 58 (Q): CB 29.950 29.950 28.653 1.297 RESID 58 (Q): H 9.222 9.222 8.792 0.430 RESID 59 (Q): N 121.709 121.709 117.964 3.745 RESID 59 (Q): HA 4.589 4.589 4.251 0.338 RESID 59 (Q): CA 57.609 57.609 57.780 -0.171 RESID 59 (Q): CB 29.717 29.717 29.184 0.533 RESID 59 (Q): H 9.200 9.200 8.022 1.178 RESID 60 (C): N 119.482 119.482 116.788 2.694 RESID 60 (C): HA 4.794 4.794 4.725 0.069 RESID 60 (C): CA 59.458 59.458 58.641 0.817 RESID 60 (C): CB 32.179 32.179 29.509 2.670 RESID 60 (C): H 8.566 8.566 7.716 0.850 RESID 61 (Q): N 115.153 115.153 116.884 -1.731 RESID 61 (Q): HA 4.153 4.153 4.006 0.147 RESID 61 (Q): CA 57.979 57.979 57.342 0.637 RESID 61 (Q): CB 25.342 25.342 26.116 -0.774 RESID 61 (Q): H 7.672 7.672 8.346 -0.674 RESID 62 (A): N 124.669 124.669 119.514 5.155 RESID 62 (A): HA 4.437 4.437 4.565 -0.128 RESID 62 (A): CA 52.064 52.064 50.552 1.512 RESID 62 (A): CB 20.822 20.822 20.880 -0.058 RESID 62 (A): H 8.728 8.728 7.566 1.162 RESID 63 (E): N 119.649 119.649 119.343 0.306 RESID 63 (E): HA 4.037 4.037 4.231 -0.194 RESID 63 (E): CA 57.332 57.332 56.642 0.690 RESID 63 (E): CB 29.262 29.262 28.791 0.471 RESID 63 (E): H 8.523 8.523 8.415 0.108 RESID 64 (A): N 128.762 128.762 128.251 0.511 RESID 64 (A): HA 4.386 4.386 4.236 0.150 RESID 64 (A): CA 50.354 50.354 52.285 -1.931 RESID 64 (A): CB 18.335 18.335 19.391 -1.056 RESID 64 (A): H 8.581 8.581 8.352 0.229 RESID 65 (K): N 122.223 122.223 122.847 -0.624 RESID 65 (K): HA 4.081 4.081 4.139 -0.058 RESID 65 (K): CA 57.055 57.055 58.093 -1.038 RESID 65 (K): CB 32.306 32.306 32.840 -0.534 RESID 65 (K): H 8.175 8.175 8.459 -0.284 RESID 66 (C): N 117.296 117.296 117.485 -0.189 RESID 66 (C): HA 4.692 4.692 4.760 -0.068 RESID 66 (C): CA 53.727 53.727 55.628 -1.901 RESID 66 (C): H 8.790 8.790 8.018 0.772 RESID 67 (P): HA 4.397 4.397 4.453 -0.056 RESID 67 (P): CA 62.829 62.829 62.846 -0.017 RESID 67 (P): CB 31.785 31.785 30.938 0.847 RESID 68 (K): N 121.724 121.724 125.683 -3.959 RESID 68 (K): HA 4.285 4.285 4.662 -0.377 RESID 68 (K): CA 54.929 54.929 55.026 -0.097 RESID 68 (K): CB 33.327 33.327 35.046 -1.719 RESID 68 (K): H 8.662 8.662 8.073 0.589 RESID 69 (L): N 125.851 125.851 124.498 1.353 RESID 69 (L): HA 4.474 4.474 5.060 -0.586 RESID 69 (L): CA 54.454 54.454 53.314 1.140 RESID 69 (L): CB 41.720 41.720 44.798 -3.078 RESID 69 (L): H 8.320 8.320 8.470 -0.150 RESID 70 (L): N 128.488 128.488 124.344 4.144 RESID 70 (L): HA 4.648 4.648 4.838 -0.190 RESID 70 (L): CA 53.127 53.127 52.076 1.051 RESID 70 (L): CB 42.832 42.832 41.883 0.949 RESID 70 (L): H 8.677 8.677 8.183 0.494 RESID 71 (P): HA 4.276 4.276 4.374 -0.098 RESID 71 (P): CA 64.790 64.790 64.898 -0.108 RESID 71 (P): CB 31.460 31.460 31.562 -0.102 RESID 72 (C): N 112.135 112.135 115.734 -3.599 RESID 72 (C): HA 4.274 4.274 4.760 -0.486 RESID 72 (C): CA 57.194 57.194 57.246 -0.052 RESID 72 (C): CB 31.085 31.085 27.806 3.279 RESID 72 (C): H 7.204 7.204 7.573 -0.369 RESID 73 (L): N 114.341 114.341 122.357 -8.016 RESID 73 (L): HA 3.868 3.868 4.027 -0.159 RESID 73 (L): CA 56.500 56.500 56.101 0.399 RESID 73 (L): CB 37.671 37.671 39.644 -1.972 RESID 73 (L): H 8.043 8.043 7.647 0.396 RESID 74 (H): N 120.386 120.386 118.003 2.383 RESID 74 (H): HA 4.990 4.990 4.817 0.173 RESID 74 (H): CA 58.672 58.672 54.382 4.290 RESID 74 (H): CB 31.354 31.354 33.793 -2.439 RESID 74 (H): H 7.831 7.831 7.816 0.015 RESID 75 (T): N 118.963 118.963 118.122 0.841 RESID 75 (T): HA 4.730 4.730 4.569 0.161 RESID 75 (T): CA 62.185 62.185 61.898 0.287 RESID 75 (T): CB 69.640 69.640 69.235 0.405 RESID 75 (T): H 8.889 8.889 8.455 0.434 RESID 76 (L): N 128.330 128.330 126.868 1.462 RESID 76 (L): HA 5.933 5.933 4.840 1.093 RESID 76 (L): CA 51.509 51.509 53.801 -2.292 RESID 76 (L): CB 46.194 46.194 47.582 -1.388 RESID 76 (L): H 8.767 8.767 8.484 0.283 RESID 77 (C): N 119.360 119.360 115.746 3.614 RESID 77 (C): HA 4.732 4.732 5.431 -0.699 RESID 77 (C): CA 56.870 56.870 56.384 0.486 RESID 77 (C): CB 31.698 31.698 31.120 0.578 RESID 77 (C): H 9.510 9.510 8.147 1.363 RESID 78 (S): N 114.841 114.841 117.244 -2.403 RESID 78 (S): HA 4.037 4.037 4.080 -0.043 RESID 78 (S): CA 61.756 61.756 62.367 -0.611 RESID 78 (S): CB 62.254 62.254 62.829 -0.575 RESID 78 (S): H 8.593 8.593 8.657 -0.064 RESID 79 (G): N 111.904 111.904 108.979 2.925 RESID 79 (G): CA 46.777 46.777 47.055 -0.278 RESID 79 (G): H 8.391 8.391 8.585 -0.195 RESID 80 (C): N 126.807 126.807 121.066 5.741 RESID 80 (C): HA 3.954 3.954 4.313 -0.359 RESID 80 (C): CA 65.189 65.189 62.313 2.876 RESID 80 (C): CB 28.846 28.846 26.920 1.926 RESID 80 (C): H 9.039 9.039 7.364 1.675 RESID 81 (L): N 120.440 120.440 123.177 -2.737 RESID 81 (L): HA 4.132 4.132 4.164 -0.032 RESID 81 (L): CA 57.443 57.443 58.276 -0.833 RESID 81 (L): CB 41.782 41.782 42.189 -0.407 RESID 81 (L): H 8.109 8.109 7.842 0.267 RESID 82 (E): N 120.149 120.149 117.794 2.355 RESID 82 (E): HA 4.037 4.037 4.011 0.026 RESID 82 (E): CA 59.319 59.319 59.192 0.127 RESID 82 (E): CB 28.927 28.927 29.142 -0.215 RESID 82 (E): H 8.432 8.432 8.400 0.032 RESID 83 (A): N 120.334 120.334 121.435 -1.101 RESID 83 (A): HA 4.299 4.299 4.327 -0.028 RESID 83 (A): CA 53.543 53.543 53.436 0.107 RESID 83 (A): CB 18.334 18.334 19.181 -0.847 RESID 83 (A): H 7.715 7.715 7.677 0.038 RESID 84 (S): N 112.368 112.368 113.352 -0.984 RESID 84 (S): HA 4.494 4.494 4.742 -0.248 RESID 84 (S): CA 58.210 58.210 56.988 1.222 RESID 84 (S): CB 63.837 63.837 63.408 0.429 RESID 84 (S): H 7.570 7.570 8.272 -0.702 RESID 85 (G): N 110.612 110.612 111.123 -0.511 RESID 85 (G): CA 46.841 46.841 45.693 1.148 RESID 85 (G): H 7.955 7.955 7.889 0.066 RESID 86 (M): N 113.856 113.856 119.654 -5.798 RESID 86 (M): HA 3.804 3.804 4.596 -0.792 RESID 86 (M): CA 55.160 55.160 55.433 -0.273 RESID 86 (M): CB 28.494 28.494 32.133 -3.639 RESID 86 (M): H 8.489 8.489 8.184 0.305 RESID 87 (Q): N 116.394 116.394 120.372 -3.978 RESID 87 (Q): HA 4.449 4.449 4.352 0.097 RESID 87 (Q): CA 53.404 53.404 56.261 -2.857 RESID 87 (Q): CB 30.964 30.964 30.422 0.542 RESID 87 (Q): H 7.188 7.188 7.432 -0.244 RESID 88 (C): N 124.484 124.484 119.598 4.886 RESID 88 (C): HA 4.300 4.300 4.760 -0.460 RESID 88 (C): CA 57.101 57.101 54.761 2.340 RESID 88 (C): CB 31.117 31.117 28.490 2.627 RESID 88 (C): H 8.616 8.616 8.446 0.170 RESID 89 (P): HA 4.509 4.509 4.469 0.040 RESID 89 (P): CA 63.715 63.715 64.464 -0.749 RESID 89 (P): CB 31.717 31.717 32.056 -0.339 RESID 90 (I): N 123.484 123.484 118.776 4.708 RESID 90 (I): HA 3.783 3.783 3.921 -0.138 RESID 90 (I): CA 62.878 62.878 63.730 -0.852 RESID 90 (I): CB 37.483 37.483 37.541 -0.058 RESID 90 (I): H 8.908 8.908 8.090 0.818 RESID 91 (C): N 120.890 120.890 116.969 3.921 RESID 91 (C): HA 4.517 4.517 4.404 0.113 RESID 91 (C): CA 60.891 60.891 60.290 0.601 RESID 91 (C): CB 31.244 31.244 26.416 4.829 RESID 91 (C): H 8.587 8.587 7.576 1.011 RESID 92 (Q): N 116.563 116.563 118.137 -1.574 RESID 92 (Q): HA 4.132 4.132 4.279 -0.147 RESID 92 (Q): CA 56.824 56.824 57.062 -0.237 RESID 92 (Q): CB 27.216 27.216 29.143 -1.927 RESID 92 (Q): H 7.787 7.787 7.501 0.286 RESID 93 (A): N 125.273 125.273 123.579 1.694 RESID 93 (A): HA 4.561 4.561 4.503 0.058 RESID 93 (A): CA 50.862 50.862 50.459 0.403 RESID 93 (A): CB 18.415 18.415 18.639 -0.224 RESID 93 (A): H 8.031 8.031 7.505 0.526 RESID 94 (P): HA 4.538 4.538 4.641 -0.103 RESID 94 (P): CA 62.513 62.513 62.691 -0.179 RESID 94 (P): CB 31.684 31.684 32.648 -0.964 RESID 95 (W): N 121.986 121.986 120.654 1.332 RESID 95 (W): HA 5.042 5.042 4.755 0.287 RESID 95 (W): CA 54.005 54.005 55.875 -1.870 RESID 95 (W): CB 28.846 28.846 29.675 -0.829 RESID 95 (W): H 8.012 8.012 8.478 -0.466 RESID 96 (P): CA 62.690 62.690 63.029 -0.339 RESID 96 (P): CB 31.770 31.770 30.624 1.146 RESID 97 (L): N 122.075 122.075 126.324 -4.249 RESID 97 (L): HA 4.299 4.299 4.407 -0.108 RESID 97 (L): CA 55.206 55.206 54.775 0.431 RESID 97 (L): CB 42.046 42.046 40.794 1.252 RESID 97 (L): H 8.145 8.145 8.143 0.002 RESID 98 (G): N 110.020 110.020 107.239 2.781 RESID 98 (G): CA 45.085 45.085 44.318 0.767 RESID 98 (G): H 8.444 8.444 7.612 0.832 RESID 99 (A): N 123.511 123.511 123.567 -0.056 RESID 99 (A): HA 4.299 4.299 4.080 0.218 RESID 99 (A): CA 52.249 52.249 52.574 -0.325 RESID 99 (A): CB 18.936 18.936 18.897 0.039 RESID 99 (A): H 8.176 8.176 8.134 0.042 RESID 100 (D): N 119.098 119.098 118.722 0.376 RESID 100 (D): HA 4.561 4.561 4.736 -0.175 RESID 100 (D): CA 53.912 53.912 52.971 0.941 RESID 100 (D): CB 40.580 40.580 41.861 -1.281 RESID 100 (D): H 8.383 8.383 8.311 0.072 RESID 101 (T): N 116.696 116.696 112.412 4.284 RESID 101 (T): HA 4.517 4.517 4.452 0.065 RESID 101 (T): CA 59.551 59.551 60.609 -1.058 RESID 101 (T): CB 69.589 69.589 68.702 0.887 RESID 101 (T): H 8.017 8.017 8.076 -0.059 RESID 102 (P): HA 4.336 4.336 4.380 -0.044 RESID 102 (P): CA 62.884 62.884 62.356 0.528 RESID 102 (P): CB 31.767 31.767 32.279 -0.512 RESID 103 (A): N 125.184 125.184 122.494 2.690 RESID 103 (A): HA 4.285 4.285 4.446 -0.161 RESID 103 (A): CA 52.017 52.017 51.469 0.548 RESID 103 (A): CB 18.974 18.974 18.293 0.681 RESID 103 (A): H 8.333 8.333 8.249 0.084 N HA C CA CB H RESID 51 (E): -1.145 -0.279 ----- -0.110 -0.750 -0.613 RESID 52 (F): 1.402 0.161 ----- -0.775 0.515 -0.353 RESID 53 (Q): -1.501 -0.044 ----- -1.503 0.885 -0.366 RESID 54 (F): -3.412 0.021 ----- -1.444 -0.945 -0.115 RESID 55 (L): -2.620 0.175 ----- -0.417 -2.173 0.618 RESID 56 (R): -2.622 0.066 ----- -0.359 -0.763 0.173 RESID 57 (C): -0.582 -0.378 ----- -0.748 1.609 0.222 RESID 58 (Q): 0.183 -0.154 ----- 0.545 1.297 0.430 RESID 59 (Q): 3.745 0.338 ----- -0.171 0.533 1.178 RESID 60 (C): 2.694 0.069 ----- 0.817 2.670 0.850 RESID 61 (Q): -1.731 0.147 ----- 0.637 -0.774 -0.674 RESID 62 (A): 5.155 -0.128 ----- 1.512 -0.058 1.162 RESID 63 (E): 0.306 -0.194 ----- 0.690 0.471 0.108 RESID 64 (A): 0.511 0.150 ----- -1.931 -1.056 0.229 RESID 65 (K): -0.624 -0.058 ----- -1.038 -0.534 -0.284 RESID 66 (C): -0.189 -0.068 ----- -1.901 ----- 0.772 RESID 67 (P): ----- -0.056 ----- -0.017 0.847 ----- RESID 68 (K): -3.959 -0.377 ----- -0.097 -1.719 0.589 RESID 69 (L): 1.353 -0.586 ----- 1.140 -3.078 -0.150 RESID 70 (L): 4.144 -0.190 ----- 1.051 0.949 0.494 RESID 71 (P): ----- -0.098 ----- -0.108 -0.102 ----- RESID 72 (C): -3.599 -0.486 ----- -0.052 3.279 -0.369 RESID 73 (L): -8.016 -0.159 ----- 0.399 -1.972 0.396 RESID 74 (H): 2.383 0.173 ----- 4.290 -2.439 0.015 RESID 75 (T): 0.841 0.161 ----- 0.287 0.405 0.434 RESID 76 (L): 1.462 1.093 ----- -2.292 -1.388 0.283 RESID 77 (C): 3.614 -0.699 ----- 0.486 0.578 1.363 RESID 78 (S): -2.403 -0.043 ----- -0.611 -0.575 -0.064 RESID 79 (G): 2.925 ----- ----- -0.278 ----- -0.195 RESID 80 (C): 5.741 -0.359 ----- 2.876 1.926 1.675 RESID 81 (L): -2.737 -0.032 ----- -0.833 -0.407 0.267 RESID 82 (E): 2.355 0.026 ----- 0.127 -0.215 0.032 RESID 83 (A): -1.101 -0.028 ----- 0.107 -0.847 0.038 RESID 84 (S): -0.984 -0.248 ----- 1.222 0.429 -0.702 RESID 85 (G): -0.511 ----- ----- 1.148 ----- 0.066 RESID 86 (M): -5.798 -0.792 ----- -0.273 -3.639 0.305 RESID 87 (Q): -3.978 0.097 ----- -2.857 0.542 -0.244 RESID 88 (C): 4.886 -0.460 ----- 2.340 2.627 0.170 RESID 89 (P): ----- 0.040 ----- -0.749 -0.339 ----- RESID 90 (I): 4.708 -0.138 ----- -0.852 -0.058 0.818 RESID 91 (C): 3.921 0.113 ----- 0.601 4.829 1.011 RESID 92 (Q): -1.574 -0.147 ----- -0.237 -1.927 0.286 RESID 93 (A): 1.694 0.058 ----- 0.403 -0.224 0.526 RESID 94 (P): ----- -0.103 ----- -0.179 -0.964 ----- RESID 95 (W): 1.332 0.287 ----- -1.870 -0.829 -0.466 RESID 96 (P): ----- ----- ----- -0.339 1.146 ----- RESID 97 (L): -4.249 -0.108 ----- 0.431 1.252 0.002 RESID 98 (G): 2.781 ----- ----- 0.767 ----- 0.832 RESID 99 (A): -0.056 0.218 ----- -0.325 0.039 0.042 RESID 100 (D): 0.376 -0.175 ----- 0.941 -1.281 0.072 RESID 101 (T): 4.284 0.065 ----- -1.058 0.887 -0.059 RESID 102 (P): ----- -0.044 ----- 0.528 -0.512 ----- RESID 103 (A): 2.690 -0.161 ----- 0.548 0.681 0.084 DATA CS_STAT_INFO N RMS: 3.078 ppm Count: 48 Average Difference: -0.201 +/- 3.103 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 56 Average Difference: 0.041 +/- 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: 1.220 ppm Count: 54 Average Difference: -0.022 +/- 1.232 ppm DATA CS_STAT_INFO CB RMS: 1.550 ppm Count: 50 Average Difference: 0.042 +/- 1.565 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 48 Average Difference: -0.225 +/- 0.529 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 50 (E): N 120.583 120.583 121.157 -0.574 RESID 50 (E): HA 4.168 4.168 4.492 -0.324 RESID 50 (E): CA 56.824 56.824 55.870 0.954 RESID 50 (E): CB 29.718 29.718 30.806 -1.088 RESID 50 (E): H 8.300 8.300 8.174 0.126 RESID 51 (E): N 121.142 121.142 118.991 2.151 RESID 51 (E): HA 4.124 4.124 3.466 0.658 RESID 51 (E): CA 56.362 56.362 56.916 -0.554 RESID 51 (E): CB 29.727 29.727 29.701 0.026 RESID 51 (E): H 8.140 8.140 8.412 -0.272 RESID 52 (F): N 120.500 120.500 119.355 1.145 RESID 52 (F): HA 4.515 4.515 4.537 -0.022 RESID 52 (F): CA 57.409 57.409 57.790 -0.381 RESID 52 (F): CB 39.326 39.326 39.687 -0.361 RESID 52 (F): H 8.106 8.106 7.794 0.312 RESID 53 (Q): N 121.616 121.616 118.841 2.775 RESID 53 (Q): HA 4.212 4.212 3.453 0.759 RESID 53 (Q): CA 55.345 55.345 55.290 0.055 RESID 53 (Q): CB 29.357 29.357 29.578 -0.221 RESID 53 (Q): H 8.047 8.047 8.313 -0.266 RESID 54 (F): N 120.217 120.217 119.577 0.640 RESID 54 (F): HA 4.648 4.648 4.737 -0.089 RESID 54 (F): CA 56.824 56.824 57.045 -0.221 RESID 54 (F): CB 39.522 39.522 38.995 0.527 RESID 54 (F): H 7.956 7.956 8.308 -0.352 RESID 55 (L): N 123.391 123.391 126.230 -2.839 RESID 55 (L): HA 4.386 4.386 4.423 -0.037 RESID 55 (L): CA 54.421 54.421 55.398 -0.977 RESID 55 (L): CB 43.024 43.024 42.516 0.508 RESID 55 (L): H 8.567 8.567 8.452 0.115 RESID 56 (R): N 120.442 120.442 124.271 -3.829 RESID 56 (R): HA 4.569 4.569 4.522 0.047 RESID 56 (R): CA 54.553 54.553 54.066 0.487 RESID 56 (R): CB 31.817 31.817 33.162 -1.345 RESID 56 (R): H 8.101 8.101 8.113 -0.012 RESID 57 (C): N 123.891 123.891 120.374 3.517 RESID 57 (C): HA 3.953 3.953 4.541 -0.588 RESID 57 (C): CA 59.135 59.135 59.168 -0.033 RESID 57 (C): CB 31.290 31.290 29.379 1.911 RESID 57 (C): H 8.828 8.828 8.289 0.539 RESID 58 (Q): N 128.172 128.172 127.723 0.449 RESID 58 (Q): HA 4.121 4.121 4.070 0.051 RESID 58 (Q): CA 58.528 58.528 58.263 0.265 RESID 58 (Q): CB 29.950 29.950 28.586 1.364 RESID 58 (Q): H 9.222 9.222 8.443 0.779 RESID 59 (Q): N 121.709 121.709 117.233 4.476 RESID 59 (Q): HA 4.589 4.589 4.317 0.272 RESID 59 (Q): CA 57.609 57.609 57.420 0.188 RESID 59 (Q): CB 29.717 29.717 29.146 0.571 RESID 59 (Q): H 9.200 9.200 8.108 1.092 RESID 60 (C): N 119.482 119.482 116.447 3.035 RESID 60 (C): HA 4.794 4.794 4.743 0.051 RESID 60 (C): CA 59.458 59.458 58.922 0.536 RESID 60 (C): CB 32.179 32.179 30.048 2.131 RESID 60 (C): H 8.566 8.566 7.466 1.100 RESID 61 (Q): N 115.153 115.153 116.736 -1.583 RESID 61 (Q): HA 4.153 4.153 3.998 0.155 RESID 61 (Q): CA 57.979 57.979 57.331 0.648 RESID 61 (Q): CB 25.342 25.342 26.135 -0.793 RESID 61 (Q): H 7.672 7.672 8.287 -0.615 RESID 62 (A): N 124.669 124.669 119.721 4.948 RESID 62 (A): HA 4.437 4.437 4.614 -0.177 RESID 62 (A): CA 52.064 52.064 50.762 1.302 RESID 62 (A): CB 20.822 20.822 21.817 -0.995 RESID 62 (A): H 8.728 8.728 7.419 1.309 RESID 63 (E): N 119.649 119.649 120.430 -0.781 RESID 63 (E): HA 4.037 4.037 4.151 -0.114 RESID 63 (E): CA 57.332 57.332 57.123 0.209 RESID 63 (E): CB 29.262 29.262 29.491 -0.229 RESID 63 (E): H 8.523 8.523 8.616 -0.093 RESID 64 (A): N 128.762 128.762 128.170 0.592 RESID 64 (A): HA 4.386 4.386 4.212 0.174 RESID 64 (A): CA 50.354 50.354 52.469 -2.115 RESID 64 (A): CB 18.335 18.335 19.466 -1.131 RESID 64 (A): H 8.581 8.581 8.455 0.126 RESID 65 (K): N 122.223 122.223 121.700 0.523 RESID 65 (K): HA 4.081 4.081 4.089 -0.008 RESID 65 (K): CA 57.055 57.055 58.121 -1.067 RESID 65 (K): CB 32.306 32.306 32.843 -0.537 RESID 65 (K): H 8.175 8.175 8.553 -0.378 RESID 66 (C): N 117.296 117.296 115.462 1.834 RESID 66 (C): HA 4.692 4.692 4.694 -0.002 RESID 66 (C): CA 53.727 53.727 55.982 -2.255 RESID 66 (C): H 8.790 8.790 7.781 1.009 RESID 67 (P): HA 4.397 4.397 4.442 -0.045 RESID 67 (P): CA 62.829 62.829 62.883 -0.054 RESID 67 (P): CB 31.785 31.785 30.303 1.482 RESID 68 (K): N 121.724 121.724 123.634 -1.910 RESID 68 (K): HA 4.285 4.285 4.532 -0.247 RESID 68 (K): CA 54.929 54.929 55.114 -0.184 RESID 68 (K): CB 33.327 33.327 33.396 -0.069 RESID 68 (K): H 8.662 8.662 8.155 0.507 RESID 69 (L): N 125.851 125.851 126.161 -0.310 RESID 69 (L): HA 4.474 4.474 4.913 -0.439 RESID 69 (L): CA 54.454 54.454 54.698 -0.244 RESID 69 (L): CB 41.720 41.720 43.531 -1.811 RESID 69 (L): H 8.320 8.320 8.526 -0.206 RESID 70 (L): N 128.488 128.488 123.968 4.520 RESID 70 (L): HA 4.648 4.648 4.938 -0.290 RESID 70 (L): CA 53.127 53.127 52.097 1.030 RESID 70 (L): CB 42.832 42.832 43.183 -0.351 RESID 70 (L): H 8.677 8.677 8.130 0.547 RESID 71 (P): HA 4.276 4.276 4.374 -0.098 RESID 71 (P): CA 64.790 64.790 65.408 -0.618 RESID 71 (P): CB 31.460 31.460 31.769 -0.309 RESID 72 (C): N 112.135 112.135 117.550 -5.415 RESID 72 (C): HA 4.274 4.274 4.506 -0.232 RESID 72 (C): CA 57.194 57.194 57.603 -0.409 RESID 72 (C): CB 31.085 31.085 26.681 4.404 RESID 72 (C): H 7.204 7.204 7.688 -0.484 RESID 73 (L): N 114.341 114.341 119.873 -5.532 RESID 73 (L): HA 3.868 3.868 4.027 -0.159 RESID 73 (L): CA 56.500 56.500 55.934 0.566 RESID 73 (L): CB 37.671 37.671 38.559 -0.888 RESID 73 (L): H 8.043 8.043 7.420 0.623 RESID 74 (H): N 120.386 120.386 117.458 2.928 RESID 74 (H): HA 4.990 4.990 4.851 0.139 RESID 74 (H): CA 58.672 58.672 54.451 4.221 RESID 74 (H): CB 31.354 31.354 33.577 -2.223 RESID 74 (H): H 7.831 7.831 7.628 0.203 RESID 75 (T): N 118.963 118.963 119.031 -0.068 RESID 75 (T): HA 4.730 4.730 4.593 0.137 RESID 75 (T): CA 62.185 62.185 63.063 -0.878 RESID 75 (T): CB 69.640 69.640 69.130 0.510 RESID 75 (T): H 8.889 8.889 8.630 0.259 RESID 76 (L): N 128.330 128.330 127.047 1.283 RESID 76 (L): HA 5.933 5.933 4.873 1.060 RESID 76 (L): CA 51.509 51.509 53.608 -2.099 RESID 76 (L): CB 46.194 46.194 47.565 -1.371 RESID 76 (L): H 8.767 8.767 8.698 0.069 RESID 77 (C): N 119.360 119.360 116.302 3.058 RESID 77 (C): HA 4.732 4.732 5.436 -0.704 RESID 77 (C): CA 56.870 56.870 55.816 1.054 RESID 77 (C): CB 31.698 31.698 30.349 1.349 RESID 77 (C): H 9.510 9.510 8.176 1.334 RESID 78 (S): N 114.841 114.841 117.925 -3.084 RESID 78 (S): HA 4.037 4.037 4.042 -0.005 RESID 78 (S): CA 61.756 61.756 62.362 -0.606 RESID 78 (S): CB 62.254 62.254 62.894 -0.640 RESID 78 (S): H 8.593 8.593 9.063 -0.470 RESID 79 (G): N 111.904 111.904 110.760 1.144 RESID 79 (G): CA 46.777 46.777 47.152 -0.375 RESID 79 (G): H 8.391 8.391 8.761 -0.370 RESID 80 (C): N 126.807 126.807 120.666 6.141 RESID 80 (C): HA 3.954 3.954 4.246 -0.292 RESID 80 (C): CA 65.189 65.189 62.194 2.995 RESID 80 (C): CB 28.846 28.846 26.642 2.204 RESID 80 (C): H 9.039 9.039 7.817 1.222 RESID 81 (L): N 120.440 120.440 122.638 -2.198 RESID 81 (L): HA 4.132 4.132 4.301 -0.169 RESID 81 (L): CA 57.443 57.443 58.193 -0.750 RESID 81 (L): CB 41.782 41.782 42.283 -0.501 RESID 81 (L): H 8.109 8.109 7.730 0.379 RESID 82 (E): N 120.149 120.149 116.629 3.520 RESID 82 (E): HA 4.037 4.037 4.092 -0.055 RESID 82 (E): CA 59.319 59.319 59.187 0.133 RESID 82 (E): CB 28.927 28.927 29.913 -0.986 RESID 82 (E): H 8.432 8.432 8.206 0.226 RESID 83 (A): N 120.334 120.334 121.511 -1.177 RESID 83 (A): HA 4.299 4.299 4.349 -0.050 RESID 83 (A): CA 53.543 53.543 53.927 -0.384 RESID 83 (A): CB 18.334 18.334 19.217 -0.883 RESID 83 (A): H 7.715 7.715 7.948 -0.233 RESID 84 (S): N 112.368 112.368 112.887 -0.519 RESID 84 (S): HA 4.494 4.494 4.692 -0.198 RESID 84 (S): CA 58.210 58.210 56.592 1.618 RESID 84 (S): CB 63.837 63.837 63.158 0.679 RESID 84 (S): H 7.570 7.570 8.078 -0.508 RESID 85 (G): N 110.612 110.612 109.952 0.660 RESID 85 (G): CA 46.841 46.841 45.356 1.485 RESID 85 (G): H 7.955 7.955 7.366 0.589 RESID 86 (M): N 113.856 113.856 121.435 -7.579 RESID 86 (M): HA 3.804 3.804 4.440 -0.636 RESID 86 (M): CA 55.160 55.160 55.069 0.091 RESID 86 (M): CB 28.494 28.494 32.480 -3.986 RESID 86 (M): H 8.489 8.489 8.320 0.169 RESID 87 (Q): N 116.394 116.394 119.156 -2.762 RESID 87 (Q): HA 4.449 4.449 4.373 0.076 RESID 87 (Q): CA 53.404 53.404 54.705 -1.301 RESID 87 (Q): CB 30.964 30.964 30.950 0.014 RESID 87 (Q): H 7.188 7.188 7.360 -0.172 RESID 88 (C): N 124.484 124.484 124.694 -0.210 RESID 88 (C): HA 4.300 4.300 4.356 -0.057 RESID 88 (C): CA 57.101 57.101 57.180 -0.079 RESID 88 (C): CB 31.117 31.117 28.594 2.523 RESID 88 (C): H 8.616 8.616 8.518 0.098 RESID 89 (P): HA 4.509 4.509 4.410 0.099 RESID 89 (P): CA 63.715 63.715 64.510 -0.795 RESID 89 (P): CB 31.717 31.717 32.581 -0.864 RESID 90 (I): N 123.484 123.484 117.470 6.014 RESID 90 (I): HA 3.783 3.783 3.867 -0.084 RESID 90 (I): CA 62.878 62.878 64.385 -1.507 RESID 90 (I): CB 37.483 37.483 38.123 -0.640 RESID 90 (I): H 8.908 8.908 8.117 0.791 RESID 91 (C): N 120.890 120.890 114.489 6.401 RESID 91 (C): HA 4.517 4.517 4.137 0.380 RESID 91 (C): CA 60.891 60.891 60.645 0.246 RESID 91 (C): CB 31.244 31.244 26.507 4.737 RESID 91 (C): H 8.587 8.587 7.795 0.792 RESID 92 (Q): N 116.563 116.563 118.814 -2.251 RESID 92 (Q): HA 4.132 4.132 4.229 -0.097 RESID 92 (Q): CA 56.824 56.824 56.509 0.315 RESID 92 (Q): CB 27.216 27.216 30.134 -2.918 RESID 92 (Q): H 7.787 7.787 7.372 0.415 RESID 93 (A): N 125.273 125.273 123.340 1.933 RESID 93 (A): HA 4.561 4.561 4.595 -0.034 RESID 93 (A): CA 50.862 50.862 49.736 1.126 RESID 93 (A): CB 18.415 18.415 18.940 -0.525 RESID 93 (A): H 8.031 8.031 7.412 0.619 RESID 94 (P): HA 4.538 4.538 4.306 0.232 RESID 94 (P): CA 62.513 62.513 62.336 0.177 RESID 94 (P): CB 31.684 31.684 32.355 -0.671 RESID 95 (W): N 121.986 121.986 121.947 0.039 RESID 95 (W): HA 5.042 5.042 4.658 0.384 RESID 95 (W): CA 54.005 54.005 55.955 -1.950 RESID 95 (W): CB 28.846 28.846 28.595 0.251 RESID 95 (W): H 8.012 8.012 8.114 -0.102 RESID 96 (P): CA 62.690 62.690 62.595 0.095 RESID 96 (P): CB 31.770 31.770 32.723 -0.953 RESID 97 (L): N 122.075 122.075 117.573 4.502 RESID 97 (L): HA 4.299 4.299 3.871 0.428 RESID 97 (L): CA 55.206 55.206 56.607 -1.401 RESID 97 (L): CB 42.046 42.046 41.007 1.039 RESID 97 (L): H 8.145 8.145 8.571 -0.426 RESID 98 (G): N 110.020 110.020 105.590 4.430 RESID 98 (G): CA 45.085 45.085 44.836 0.249 RESID 98 (G): H 8.444 8.444 8.398 0.046 RESID 99 (A): N 123.511 123.511 123.504 0.007 RESID 99 (A): HA 4.299 4.299 4.628 -0.329 RESID 99 (A): CA 52.249 52.249 51.847 0.402 RESID 99 (A): CB 18.936 18.936 19.608 -0.672 RESID 99 (A): H 8.176 8.176 7.714 0.462 RESID 100 (D): N 119.098 119.098 119.782 -0.684 RESID 100 (D): HA 4.561 4.561 4.552 0.009 RESID 100 (D): CA 53.912 53.912 54.297 -0.385 RESID 100 (D): CB 40.580 40.580 41.416 -0.836 RESID 100 (D): H 8.383 8.383 8.231 0.152 RESID 101 (T): N 116.696 116.696 114.015 2.681 RESID 101 (T): HA 4.517 4.517 4.716 -0.199 RESID 101 (T): CA 59.551 59.551 59.695 -0.144 RESID 101 (T): CB 69.589 69.589 69.306 0.283 RESID 101 (T): H 8.017 8.017 7.833 0.184 RESID 102 (P): HA 4.336 4.336 4.414 -0.078 RESID 102 (P): CA 62.884 62.884 62.384 0.500 RESID 102 (P): CB 31.767 31.767 31.981 -0.214 RESID 103 (A): N 125.184 125.184 122.266 2.918 RESID 103 (A): HA 4.285 4.285 4.365 -0.080 RESID 103 (A): CA 52.017 52.017 52.121 -0.104 RESID 103 (A): CB 18.974 18.974 19.505 -0.531 RESID 103 (A): H 8.333 8.333 8.068 0.265 N HA C CA CB H RESID 51 (E): 2.151 0.658 ----- -0.554 0.026 -0.272 RESID 52 (F): 1.145 -0.022 ----- -0.381 -0.361 0.312 RESID 53 (Q): 2.775 0.759 ----- 0.055 -0.221 -0.266 RESID 54 (F): 0.640 -0.089 ----- -0.221 0.527 -0.352 RESID 55 (L): -2.839 -0.037 ----- -0.977 0.508 0.115 RESID 56 (R): -3.829 0.047 ----- 0.487 -1.345 -0.012 RESID 57 (C): 3.517 -0.588 ----- -0.033 1.911 0.539 RESID 58 (Q): 0.449 0.051 ----- 0.265 1.364 0.779 RESID 59 (Q): 4.476 0.272 ----- 0.188 0.571 1.092 RESID 60 (C): 3.035 0.051 ----- 0.536 2.131 1.100 RESID 61 (Q): -1.583 0.155 ----- 0.648 -0.793 -0.615 RESID 62 (A): 4.948 -0.177 ----- 1.302 -0.995 1.309 RESID 63 (E): -0.781 -0.114 ----- 0.209 -0.229 -0.093 RESID 64 (A): 0.592 0.174 ----- -2.115 -1.131 0.126 RESID 65 (K): 0.523 -0.008 ----- -1.067 -0.537 -0.378 RESID 66 (C): 1.834 -0.002 ----- -2.255 ----- 1.009 RESID 67 (P): ----- -0.045 ----- -0.054 1.482 ----- RESID 68 (K): -1.910 -0.247 ----- -0.184 -0.069 0.507 RESID 69 (L): -0.310 -0.439 ----- -0.244 -1.811 -0.206 RESID 70 (L): 4.520 -0.290 ----- 1.030 -0.351 0.547 RESID 71 (P): ----- -0.098 ----- -0.618 -0.309 ----- RESID 72 (C): -5.415 -0.232 ----- -0.409 4.404 -0.484 RESID 73 (L): -5.532 -0.159 ----- 0.566 -0.888 0.623 RESID 74 (H): 2.928 0.139 ----- 4.221 -2.223 0.203 RESID 75 (T): -0.068 0.137 ----- -0.878 0.510 0.259 RESID 76 (L): 1.283 1.060 ----- -2.099 -1.371 0.069 RESID 77 (C): 3.058 -0.704 ----- 1.054 1.349 1.334 RESID 78 (S): -3.084 -0.005 ----- -0.606 -0.640 -0.470 RESID 79 (G): 1.144 ----- ----- -0.375 ----- -0.370 RESID 80 (C): 6.141 -0.292 ----- 2.995 2.204 1.222 RESID 81 (L): -2.198 -0.169 ----- -0.750 -0.501 0.379 RESID 82 (E): 3.520 -0.055 ----- 0.133 -0.986 0.226 RESID 83 (A): -1.177 -0.050 ----- -0.384 -0.883 -0.233 RESID 84 (S): -0.519 -0.198 ----- 1.618 0.679 -0.508 RESID 85 (G): 0.660 ----- ----- 1.485 ----- 0.589 RESID 86 (M): -7.579 -0.636 ----- 0.091 -3.986 0.169 RESID 87 (Q): -2.762 0.076 ----- -1.301 0.014 -0.172 RESID 88 (C): -0.210 -0.057 ----- -0.079 2.523 0.098 RESID 89 (P): ----- 0.099 ----- -0.795 -0.864 ----- RESID 90 (I): 6.014 -0.084 ----- -1.507 -0.640 0.791 RESID 91 (C): 6.401 0.380 ----- 0.246 4.737 0.792 RESID 92 (Q): -2.251 -0.097 ----- 0.315 -2.918 0.415 RESID 93 (A): 1.933 -0.034 ----- 1.126 -0.525 0.619 RESID 94 (P): ----- 0.232 ----- 0.177 -0.671 ----- RESID 95 (W): 0.039 0.384 ----- -1.950 0.251 -0.102 RESID 96 (P): ----- ----- ----- 0.095 -0.953 ----- RESID 97 (L): 4.502 0.428 ----- -1.401 1.039 -0.426 RESID 98 (G): 4.430 ----- ----- 0.249 ----- 0.046 RESID 99 (A): 0.007 -0.329 ----- 0.402 -0.672 0.462 RESID 100 (D): -0.684 0.009 ----- -0.385 -0.836 0.152 RESID 101 (T): 2.681 -0.199 ----- -0.144 0.283 0.184 RESID 102 (P): ----- -0.078 ----- 0.500 -0.214 ----- RESID 103 (A): 2.918 -0.080 ----- -0.104 -0.531 0.265 DATA CS_STAT_INFO N RMS: 3.192 ppm Count: 48 Average Difference: -0.728 +/- 3.141 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 56 Average Difference: -0.005 +/- 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: 1.135 ppm Count: 54 Average Difference: 0.017 +/- 1.145 ppm DATA CS_STAT_INFO CB RMS: 1.540 ppm Count: 50 Average Difference: 0.061 +/- 1.554 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 48 Average Difference: -0.239 +/- 0.515 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 50 (E): N 120.583 120.583 121.976 -1.393 RESID 50 (E): HA 4.168 4.168 4.504 -0.336 RESID 50 (E): CA 56.824 56.824 56.684 0.140 RESID 50 (E): CB 29.718 29.718 29.320 0.398 RESID 50 (E): H 8.300 8.300 8.589 -0.289 RESID 51 (E): N 121.142 121.142 124.018 -2.876 RESID 51 (E): HA 4.124 4.124 4.453 -0.329 RESID 51 (E): CA 56.362 56.362 56.560 -0.198 RESID 51 (E): CB 29.727 29.727 30.679 -0.952 RESID 51 (E): H 8.140 8.140 8.531 -0.391 RESID 52 (F): N 120.500 120.500 121.341 -0.841 RESID 52 (F): HA 4.515 4.515 4.186 0.329 RESID 52 (F): CA 57.409 57.409 59.027 -1.618 RESID 52 (F): CB 39.326 39.326 39.164 0.162 RESID 52 (F): H 8.106 8.106 8.433 -0.327 RESID 53 (Q): N 121.616 121.616 120.665 0.951 RESID 53 (Q): HA 4.212 4.212 4.539 -0.327 RESID 53 (Q): CA 55.345 55.345 55.117 0.228 RESID 53 (Q): CB 29.357 29.357 28.588 0.769 RESID 53 (Q): H 8.047 8.047 7.992 0.055 RESID 54 (F): N 120.217 120.217 121.163 -0.946 RESID 54 (F): HA 4.648 4.648 4.856 -0.208 RESID 54 (F): CA 56.824 56.824 57.481 -0.657 RESID 54 (F): CB 39.522 39.522 40.495 -0.973 RESID 54 (F): H 7.956 7.956 8.555 -0.599 RESID 55 (L): N 123.391 123.391 124.434 -1.043 RESID 55 (L): HA 4.386 4.386 4.921 -0.535 RESID 55 (L): CA 54.421 54.421 54.197 0.224 RESID 55 (L): CB 43.024 43.024 44.029 -1.005 RESID 55 (L): H 8.567 8.567 8.787 -0.220 RESID 56 (R): N 120.442 120.442 120.638 -0.196 RESID 56 (R): HA 4.569 4.569 4.765 -0.196 RESID 56 (R): CA 54.553 54.553 54.934 -0.381 RESID 56 (R): CB 31.817 31.817 33.288 -1.471 RESID 56 (R): H 8.101 8.101 8.449 -0.348 RESID 57 (C): N 123.891 123.891 122.236 1.655 RESID 57 (C): HA 3.953 3.953 4.526 -0.573 RESID 57 (C): CA 59.135 59.135 58.209 0.926 RESID 57 (C): CB 31.290 31.290 29.983 1.307 RESID 57 (C): H 8.828 8.828 8.525 0.303 RESID 58 (Q): N 128.172 128.172 128.024 0.148 RESID 58 (Q): HA 4.121 4.121 4.068 0.053 RESID 58 (Q): CA 58.528 58.528 58.485 0.043 RESID 58 (Q): CB 29.950 29.950 28.861 1.089 RESID 58 (Q): H 9.222 9.222 8.839 0.383 RESID 59 (Q): N 121.709 121.709 118.492 3.217 RESID 59 (Q): HA 4.589 4.589 4.250 0.339 RESID 59 (Q): CA 57.609 57.609 57.612 -0.003 RESID 59 (Q): CB 29.717 29.717 29.164 0.553 RESID 59 (Q): H 9.200 9.200 8.353 0.847 RESID 60 (C): N 119.482 119.482 116.223 3.259 RESID 60 (C): HA 4.794 4.794 4.675 0.119 RESID 60 (C): CA 59.458 59.458 58.607 0.851 RESID 60 (C): CB 32.179 32.179 29.943 2.236 RESID 60 (C): H 8.566 8.566 7.580 0.986 RESID 61 (Q): N 115.153 115.153 117.884 -2.731 RESID 61 (Q): HA 4.153 4.153 4.061 0.092 RESID 61 (Q): CA 57.979 57.979 57.291 0.688 RESID 61 (Q): CB 25.342 25.342 27.261 -1.919 RESID 61 (Q): H 7.672 7.672 8.300 -0.628 RESID 62 (A): N 124.669 124.669 120.197 4.472 RESID 62 (A): HA 4.437 4.437 4.625 -0.188 RESID 62 (A): CA 52.064 52.064 50.610 1.454 RESID 62 (A): CB 20.822 20.822 21.530 -0.708 RESID 62 (A): H 8.728 8.728 7.584 1.144 RESID 63 (E): N 119.649 119.649 120.208 -0.559 RESID 63 (E): HA 4.037 4.037 4.219 -0.182 RESID 63 (E): CA 57.332 57.332 56.463 0.869 RESID 63 (E): CB 29.262 29.262 29.500 -0.238 RESID 63 (E): H 8.523 8.523 8.543 -0.020 RESID 64 (A): N 128.762 128.762 128.658 0.104 RESID 64 (A): HA 4.386 4.386 4.252 0.134 RESID 64 (A): CA 50.354 50.354 52.321 -1.967 RESID 64 (A): CB 18.335 18.335 19.176 -0.841 RESID 64 (A): H 8.581 8.581 8.625 -0.044 RESID 65 (K): N 122.223 122.223 122.592 -0.369 RESID 65 (K): HA 4.081 4.081 4.048 0.033 RESID 65 (K): CA 57.055 57.055 58.199 -1.143 RESID 65 (K): CB 32.306 32.306 32.784 -0.478 RESID 65 (K): H 8.175 8.175 8.690 -0.515 RESID 66 (C): N 117.296 117.296 115.652 1.644 RESID 66 (C): HA 4.692 4.692 4.695 -0.003 RESID 66 (C): CA 53.727 53.727 55.900 -2.173 RESID 66 (C): H 8.790 8.790 7.818 0.972 RESID 67 (P): HA 4.397 4.397 4.483 -0.086 RESID 67 (P): CA 62.829 62.829 63.148 -0.319 RESID 67 (P): CB 31.785 31.785 31.615 0.170 RESID 68 (K): N 121.724 121.724 125.862 -4.138 RESID 68 (K): HA 4.285 4.285 4.673 -0.388 RESID 68 (K): CA 54.929 54.929 54.823 0.106 RESID 68 (K): CB 33.327 33.327 34.014 -0.687 RESID 68 (K): H 8.662 8.662 8.195 0.467 RESID 69 (L): N 125.851 125.851 122.475 3.376 RESID 69 (L): HA 4.474 4.474 5.298 -0.824 RESID 69 (L): CA 54.454 54.454 53.743 0.711 RESID 69 (L): CB 41.720 41.720 43.177 -1.457 RESID 69 (L): H 8.320 8.320 8.396 -0.076 RESID 70 (L): N 128.488 128.488 121.819 6.669 RESID 70 (L): HA 4.648 4.648 4.957 -0.309 RESID 70 (L): CA 53.127 53.127 52.018 1.109 RESID 70 (L): CB 42.832 42.832 43.855 -1.023 RESID 70 (L): H 8.677 8.677 8.232 0.445 RESID 71 (P): HA 4.276 4.276 4.402 -0.126 RESID 71 (P): CA 64.790 64.790 65.111 -0.321 RESID 71 (P): CB 31.460 31.460 31.926 -0.466 RESID 72 (C): N 112.135 112.135 118.104 -5.969 RESID 72 (C): HA 4.274 4.274 4.610 -0.336 RESID 72 (C): CA 57.194 57.194 58.441 -1.247 RESID 72 (C): CB 31.085 31.085 27.336 3.749 RESID 72 (C): H 7.204 7.204 7.762 -0.558 RESID 73 (L): N 114.341 114.341 121.124 -6.783 RESID 73 (L): HA 3.868 3.868 3.992 -0.124 RESID 73 (L): CA 56.500 56.500 55.870 0.631 RESID 73 (L): CB 37.671 37.671 38.791 -1.120 RESID 73 (L): H 8.043 8.043 7.579 0.464 RESID 74 (H): N 120.386 120.386 118.256 2.130 RESID 74 (H): HA 4.990 4.990 4.938 0.052 RESID 74 (H): CA 58.672 58.672 55.045 3.627 RESID 74 (H): CB 31.354 31.354 33.962 -2.608 RESID 74 (H): H 7.831 7.831 7.778 0.053 RESID 75 (T): N 118.963 118.963 117.789 1.174 RESID 75 (T): HA 4.730 4.730 4.690 0.040 RESID 75 (T): CA 62.185 62.185 62.474 -0.289 RESID 75 (T): CB 69.640 69.640 69.552 0.088 RESID 75 (T): H 8.889 8.889 8.664 0.225 RESID 76 (L): N 128.330 128.330 126.898 1.432 RESID 76 (L): HA 5.933 5.933 4.988 0.945 RESID 76 (L): CA 51.509 51.509 53.873 -2.364 RESID 76 (L): CB 46.194 46.194 47.493 -1.299 RESID 76 (L): H 8.767 8.767 8.756 0.011 RESID 77 (C): N 119.360 119.360 116.712 2.648 RESID 77 (C): HA 4.732 4.732 5.514 -0.782 RESID 77 (C): CA 56.870 56.870 54.908 1.962 RESID 77 (C): CB 31.698 31.698 30.921 0.777 RESID 77 (C): H 9.510 9.510 8.232 1.278 RESID 78 (S): N 114.841 114.841 117.838 -2.997 RESID 78 (S): HA 4.037 4.037 4.045 -0.008 RESID 78 (S): CA 61.756 61.756 62.065 -0.308 RESID 78 (S): CB 62.254 62.254 62.602 -0.348 RESID 78 (S): H 8.593 8.593 8.496 0.097 RESID 79 (G): N 111.904 111.904 109.556 2.348 RESID 79 (G): CA 46.777 46.777 46.845 -0.068 RESID 79 (G): H 8.391 8.391 8.544 -0.153 RESID 80 (C): N 126.807 126.807 120.797 6.010 RESID 80 (C): HA 3.954 3.954 4.112 -0.159 RESID 80 (C): CA 65.189 65.189 63.372 1.817 RESID 80 (C): CB 28.846 28.846 27.715 1.131 RESID 80 (C): H 9.039 9.039 7.417 1.622 RESID 81 (L): N 120.440 120.440 122.971 -2.531 RESID 81 (L): HA 4.132 4.132 4.174 -0.042 RESID 81 (L): CA 57.443 57.443 58.264 -0.821 RESID 81 (L): CB 41.782 41.782 42.259 -0.477 RESID 81 (L): H 8.109 8.109 8.567 -0.458 RESID 82 (E): N 120.149 120.149 116.936 3.213 RESID 82 (E): HA 4.037 4.037 4.080 -0.043 RESID 82 (E): CA 59.319 59.319 58.764 0.555 RESID 82 (E): CB 28.927 28.927 29.601 -0.674 RESID 82 (E): H 8.432 8.432 8.449 -0.017 RESID 83 (A): N 120.334 120.334 121.523 -1.189 RESID 83 (A): HA 4.299 4.299 4.302 -0.003 RESID 83 (A): CA 53.543 53.543 54.060 -0.517 RESID 83 (A): CB 18.334 18.334 19.531 -1.197 RESID 83 (A): H 7.715 7.715 7.572 0.143 RESID 84 (S): N 112.368 112.368 113.850 -1.482 RESID 84 (S): HA 4.494 4.494 4.646 -0.152 RESID 84 (S): CA 58.210 58.210 58.138 0.072 RESID 84 (S): CB 63.837 63.837 63.325 0.512 RESID 84 (S): H 7.570 7.570 8.461 -0.891 RESID 85 (G): N 110.612 110.612 110.429 0.183 RESID 85 (G): CA 46.841 46.841 45.304 1.537 RESID 85 (G): H 7.955 7.955 7.487 0.468 RESID 86 (M): N 113.856 113.856 121.938 -8.082 RESID 86 (M): HA 3.804 3.804 4.481 -0.677 RESID 86 (M): CA 55.160 55.160 55.147 0.013 RESID 86 (M): CB 28.494 28.494 32.019 -3.525 RESID 86 (M): H 8.489 8.489 8.305 0.184 RESID 87 (Q): N 116.394 116.394 119.071 -2.677 RESID 87 (Q): HA 4.449 4.449 4.577 -0.128 RESID 87 (Q): CA 53.404 53.404 54.601 -1.197 RESID 87 (Q): CB 30.964 30.964 31.916 -0.952 RESID 87 (Q): H 7.188 7.188 7.454 -0.266 RESID 88 (C): N 124.484 124.484 119.007 5.477 RESID 88 (C): HA 4.300 4.300 4.742 -0.442 RESID 88 (C): CA 57.101 57.101 55.047 2.054 RESID 88 (C): CB 31.117 31.117 28.756 2.361 RESID 88 (C): H 8.616 8.616 8.419 0.197 RESID 89 (P): HA 4.509 4.509 4.309 0.200 RESID 89 (P): CA 63.715 63.715 64.730 -1.015 RESID 89 (P): CB 31.717 31.717 31.797 -0.080 RESID 90 (I): N 123.484 123.484 118.601 4.883 RESID 90 (I): HA 3.783 3.783 3.911 -0.128 RESID 90 (I): CA 62.878 62.878 63.528 -0.650 RESID 90 (I): CB 37.483 37.483 37.471 0.012 RESID 90 (I): H 8.908 8.908 7.843 1.065 RESID 91 (C): N 120.890 120.890 116.994 3.896 RESID 91 (C): HA 4.517 4.517 4.260 0.257 RESID 91 (C): CA 60.891 60.891 61.244 -0.353 RESID 91 (C): CB 31.244 31.244 27.466 3.778 RESID 91 (C): H 8.587 8.587 7.481 1.106 RESID 92 (Q): N 116.563 116.563 118.920 -2.357 RESID 92 (Q): HA 4.132 4.132 4.116 0.016 RESID 92 (Q): CA 56.824 56.824 57.383 -0.559 RESID 92 (Q): CB 27.216 27.216 28.939 -1.722 RESID 92 (Q): H 7.787 7.787 7.551 0.236 RESID 93 (A): N 125.273 125.273 122.486 2.787 RESID 93 (A): HA 4.561 4.561 4.250 0.311 RESID 93 (A): CA 50.862 50.862 51.071 -0.209 RESID 93 (A): CB 18.415 18.415 18.772 -0.357 RESID 93 (A): H 8.031 8.031 7.401 0.630 RESID 94 (P): HA 4.538 4.538 4.226 0.312 RESID 94 (P): CA 62.513 62.513 63.471 -0.959 RESID 94 (P): CB 31.684 31.684 31.761 -0.077 RESID 95 (W): N 121.986 121.986 121.920 0.066 RESID 95 (W): HA 5.042 5.042 4.790 0.252 RESID 95 (W): CA 54.005 54.005 54.875 -0.870 RESID 95 (W): CB 28.846 28.846 29.061 -0.215 RESID 95 (W): H 8.012 8.012 7.561 0.451 RESID 96 (P): CA 62.690 62.690 62.280 0.410 RESID 96 (P): CB 31.770 31.770 32.850 -1.081 RESID 97 (L): N 122.075 122.075 121.136 0.939 RESID 97 (L): HA 4.299 4.299 4.073 0.226 RESID 97 (L): CA 55.206 55.206 56.102 -0.896 RESID 97 (L): CB 42.046 42.046 42.014 0.032 RESID 97 (L): H 8.145 8.145 8.421 -0.276 RESID 98 (G): N 110.020 110.020 107.568 2.452 RESID 98 (G): CA 45.085 45.085 45.274 -0.189 RESID 98 (G): H 8.444 8.444 7.894 0.550 RESID 99 (A): N 123.511 123.511 125.150 -1.639 RESID 99 (A): HA 4.299 4.299 4.416 -0.117 RESID 99 (A): CA 52.249 52.249 52.016 0.233 RESID 99 (A): CB 18.936 18.936 19.745 -0.809 RESID 99 (A): H 8.176 8.176 8.501 -0.325 RESID 100 (D): N 119.098 119.098 118.597 0.501 RESID 100 (D): HA 4.561 4.561 4.825 -0.264 RESID 100 (D): CA 53.912 53.912 53.566 0.346 RESID 100 (D): CB 40.580 40.580 42.918 -2.338 RESID 100 (D): H 8.383 8.383 8.355 0.028 RESID 101 (T): N 116.696 116.696 116.466 0.230 RESID 101 (T): HA 4.517 4.517 4.741 -0.224 RESID 101 (T): CA 59.551 59.551 58.888 0.663 RESID 101 (T): CB 69.589 69.589 68.764 0.825 RESID 101 (T): H 8.017 8.017 8.171 -0.154 RESID 102 (P): HA 4.336 4.336 4.396 -0.060 RESID 102 (P): CA 62.884 62.884 63.575 -0.691 RESID 102 (P): CB 31.767 31.767 32.005 -0.238 RESID 103 (A): N 125.184 125.184 119.959 5.225 RESID 103 (A): HA 4.285 4.285 4.468 -0.183 RESID 103 (A): CA 52.017 52.017 51.514 0.503 RESID 103 (A): CB 18.974 18.974 19.820 -0.846 RESID 103 (A): H 8.333 8.333 7.708 0.625 N HA C CA CB H RESID 51 (E): -2.876 -0.329 ----- -0.198 -0.952 -0.391 RESID 52 (F): -0.841 0.329 ----- -1.618 0.162 -0.327 RESID 53 (Q): 0.951 -0.327 ----- 0.228 0.769 0.055 RESID 54 (F): -0.946 -0.208 ----- -0.657 -0.973 -0.599 RESID 55 (L): -1.043 -0.535 ----- 0.224 -1.005 -0.220 RESID 56 (R): -0.196 -0.196 ----- -0.381 -1.471 -0.348 RESID 57 (C): 1.655 -0.573 ----- 0.926 1.307 0.303 RESID 58 (Q): 0.148 0.053 ----- 0.043 1.089 0.383 RESID 59 (Q): 3.217 0.339 ----- -0.003 0.553 0.847 RESID 60 (C): 3.259 0.119 ----- 0.851 2.236 0.986 RESID 61 (Q): -2.731 0.092 ----- 0.688 -1.919 -0.628 RESID 62 (A): 4.472 -0.188 ----- 1.454 -0.708 1.144 RESID 63 (E): -0.559 -0.182 ----- 0.869 -0.238 -0.020 RESID 64 (A): 0.104 0.134 ----- -1.967 -0.841 -0.044 RESID 65 (K): -0.369 0.033 ----- -1.143 -0.478 -0.515 RESID 66 (C): 1.644 -0.003 ----- -2.173 ----- 0.972 RESID 67 (P): ----- -0.086 ----- -0.319 0.170 ----- RESID 68 (K): -4.138 -0.388 ----- 0.106 -0.687 0.467 RESID 69 (L): 3.376 -0.824 ----- 0.711 -1.457 -0.076 RESID 70 (L): 6.669 -0.309 ----- 1.109 -1.023 0.445 RESID 71 (P): ----- -0.126 ----- -0.321 -0.466 ----- RESID 72 (C): -5.969 -0.336 ----- -1.247 3.749 -0.558 RESID 73 (L): -6.783 -0.124 ----- 0.631 -1.120 0.464 RESID 74 (H): 2.130 0.052 ----- 3.627 -2.608 0.053 RESID 75 (T): 1.174 0.040 ----- -0.289 0.088 0.225 RESID 76 (L): 1.432 0.945 ----- -2.364 -1.299 0.011 RESID 77 (C): 2.648 -0.782 ----- 1.962 0.777 1.278 RESID 78 (S): -2.997 -0.008 ----- -0.308 -0.348 0.097 RESID 79 (G): 2.348 ----- ----- -0.068 ----- -0.153 RESID 80 (C): 6.010 -0.159 ----- 1.817 1.131 1.622 RESID 81 (L): -2.531 -0.042 ----- -0.821 -0.477 -0.458 RESID 82 (E): 3.213 -0.043 ----- 0.555 -0.674 -0.017 RESID 83 (A): -1.189 -0.003 ----- -0.517 -1.197 0.143 RESID 84 (S): -1.482 -0.152 ----- 0.072 0.512 -0.891 RESID 85 (G): 0.183 ----- ----- 1.537 ----- 0.468 RESID 86 (M): -8.082 -0.677 ----- 0.013 -3.525 0.184 RESID 87 (Q): -2.677 -0.128 ----- -1.197 -0.952 -0.266 RESID 88 (C): 5.477 -0.442 ----- 2.054 2.361 0.197 RESID 89 (P): ----- 0.200 ----- -1.015 -0.080 ----- RESID 90 (I): 4.883 -0.128 ----- -0.650 0.012 1.065 RESID 91 (C): 3.896 0.257 ----- -0.353 3.778 1.106 RESID 92 (Q): -2.357 0.016 ----- -0.559 -1.722 0.236 RESID 93 (A): 2.787 0.311 ----- -0.209 -0.357 0.630 RESID 94 (P): ----- 0.312 ----- -0.959 -0.077 ----- RESID 95 (W): 0.066 0.252 ----- -0.870 -0.215 0.451 RESID 96 (P): ----- ----- ----- 0.410 -1.081 ----- RESID 97 (L): 0.939 0.226 ----- -0.896 0.032 -0.276 RESID 98 (G): 2.452 ----- ----- -0.189 ----- 0.550 RESID 99 (A): -1.639 -0.117 ----- 0.233 -0.809 -0.325 RESID 100 (D): 0.501 -0.264 ----- 0.346 -2.338 0.028 RESID 101 (T): 0.230 -0.224 ----- 0.663 0.825 -0.154 RESID 102 (P): ----- -0.060 ----- -0.691 -0.238 ----- RESID 103 (A): 5.225 -0.183 ----- 0.503 -0.846 0.625 DATA CS_STAT_INFO N RMS: 3.230 ppm Count: 48 Average Difference: -0.423 +/- 3.236 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 56 Average Difference: 0.052 +/- 0.323 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: 1.083 ppm Count: 54 Average Difference: 0.004 +/- 1.094 ppm DATA CS_STAT_INFO CB RMS: 1.388 ppm Count: 50 Average Difference: 0.245 +/- 1.380 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 48 Average Difference: -0.177 +/- 0.562 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 50 (E): N 120.583 120.583 122.192 -1.609 RESID 50 (E): HA 4.168 4.168 4.484 -0.316 RESID 50 (E): CA 56.824 56.824 56.187 0.637 RESID 50 (E): CB 29.718 29.718 30.930 -1.212 RESID 50 (E): H 8.300 8.300 8.326 -0.026 RESID 51 (E): N 121.142 121.142 122.472 -1.330 RESID 51 (E): HA 4.124 4.124 4.368 -0.244 RESID 51 (E): CA 56.362 56.362 56.151 0.210 RESID 51 (E): CB 29.727 29.727 29.922 -0.195 RESID 51 (E): H 8.140 8.140 8.640 -0.500 RESID 52 (F): N 120.500 120.500 123.370 -2.870 RESID 52 (F): HA 4.515 4.515 4.394 0.121 RESID 52 (F): CA 57.409 57.409 58.382 -0.973 RESID 52 (F): CB 39.326 39.326 39.452 -0.126 RESID 52 (F): H 8.106 8.106 8.496 -0.390 RESID 53 (Q): N 121.616 121.616 123.712 -2.096 RESID 53 (Q): HA 4.212 4.212 4.171 0.041 RESID 53 (Q): CA 55.345 55.345 54.481 0.864 RESID 53 (Q): CB 29.357 29.357 31.376 -2.019 RESID 53 (Q): H 8.047 8.047 8.082 -0.035 RESID 54 (F): N 120.217 120.217 120.617 -0.400 RESID 54 (F): HA 4.648 4.648 4.962 -0.314 RESID 54 (F): CA 56.824 56.824 57.287 -0.463 RESID 54 (F): CB 39.522 39.522 39.918 -0.396 RESID 54 (F): H 7.956 7.956 8.332 -0.376 RESID 55 (L): N 123.391 123.391 125.278 -1.887 RESID 55 (L): HA 4.386 4.386 4.837 -0.451 RESID 55 (L): CA 54.421 54.421 54.252 0.169 RESID 55 (L): CB 43.024 43.024 44.459 -1.435 RESID 55 (L): H 8.567 8.567 8.604 -0.037 RESID 56 (R): N 120.442 120.442 121.075 -0.633 RESID 56 (R): HA 4.569 4.569 4.682 -0.113 RESID 56 (R): CA 54.553 54.553 54.614 -0.061 RESID 56 (R): CB 31.817 31.817 33.541 -1.724 RESID 56 (R): H 8.101 8.101 8.377 -0.276 RESID 57 (C): N 123.891 123.891 121.493 2.398 RESID 57 (C): HA 3.953 3.953 4.419 -0.466 RESID 57 (C): CA 59.135 59.135 59.673 -0.538 RESID 57 (C): CB 31.290 31.290 29.357 1.933 RESID 57 (C): H 8.828 8.828 8.745 0.083 RESID 58 (Q): N 128.172 128.172 127.472 0.700 RESID 58 (Q): HA 4.121 4.121 4.099 0.022 RESID 58 (Q): CA 58.528 58.528 58.344 0.184 RESID 58 (Q): CB 29.950 29.950 28.437 1.513 RESID 58 (Q): H 9.222 9.222 8.616 0.606 RESID 59 (Q): N 121.709 121.709 118.030 3.679 RESID 59 (Q): HA 4.589 4.589 4.243 0.346 RESID 59 (Q): CA 57.609 57.609 57.843 -0.234 RESID 59 (Q): CB 29.717 29.717 29.234 0.483 RESID 59 (Q): H 9.200 9.200 8.135 1.065 RESID 60 (C): N 119.482 119.482 114.220 5.262 RESID 60 (C): HA 4.794 4.794 4.828 -0.034 RESID 60 (C): CA 59.458 59.458 57.991 1.467 RESID 60 (C): CB 32.179 32.179 30.824 1.355 RESID 60 (C): H 8.566 8.566 7.565 1.001 RESID 61 (Q): N 115.153 115.153 118.172 -3.019 RESID 61 (Q): HA 4.153 4.153 3.982 0.171 RESID 61 (Q): CA 57.979 57.979 57.255 0.724 RESID 61 (Q): CB 25.342 25.342 25.935 -0.593 RESID 61 (Q): H 7.672 7.672 8.302 -0.630 RESID 62 (A): N 124.669 124.669 120.436 4.233 RESID 62 (A): HA 4.437 4.437 4.555 -0.118 RESID 62 (A): CA 52.064 52.064 50.780 1.284 RESID 62 (A): CB 20.822 20.822 21.341 -0.519 RESID 62 (A): H 8.728 8.728 7.224 1.504 RESID 63 (E): N 119.649 119.649 119.826 -0.177 RESID 63 (E): HA 4.037 4.037 4.121 -0.084 RESID 63 (E): CA 57.332 57.332 57.150 0.182 RESID 63 (E): CB 29.262 29.262 29.378 -0.116 RESID 63 (E): H 8.523 8.523 8.504 0.019 RESID 64 (A): N 128.762 128.762 128.335 0.427 RESID 64 (A): HA 4.386 4.386 4.354 0.032 RESID 64 (A): CA 50.354 50.354 51.592 -1.238 RESID 64 (A): CB 18.335 18.335 19.464 -1.129 RESID 64 (A): H 8.581 8.581 8.434 0.147 RESID 65 (K): N 122.223 122.223 123.254 -1.031 RESID 65 (K): HA 4.081 4.081 4.071 0.010 RESID 65 (K): CA 57.055 57.055 58.672 -1.617 RESID 65 (K): CB 32.306 32.306 32.852 -0.546 RESID 65 (K): H 8.175 8.175 8.877 -0.702 RESID 66 (C): N 117.296 117.296 115.794 1.502 RESID 66 (C): HA 4.692 4.692 4.686 0.006 RESID 66 (C): CA 53.727 53.727 55.877 -2.150 RESID 66 (C): H 8.790 8.790 7.653 1.137 RESID 67 (P): HA 4.397 4.397 4.415 -0.018 RESID 67 (P): CA 62.829 62.829 62.785 0.044 RESID 67 (P): CB 31.785 31.785 30.774 1.011 RESID 68 (K): N 121.724 121.724 123.563 -1.839 RESID 68 (K): HA 4.285 4.285 4.444 -0.159 RESID 68 (K): CA 54.929 54.929 55.618 -0.689 RESID 68 (K): CB 33.327 33.327 33.037 0.290 RESID 68 (K): H 8.662 8.662 8.026 0.636 RESID 69 (L): N 125.851 125.851 122.390 3.461 RESID 69 (L): HA 4.474 4.474 5.317 -0.843 RESID 69 (L): CA 54.454 54.454 53.454 1.000 RESID 69 (L): CB 41.720 41.720 43.469 -1.749 RESID 69 (L): H 8.320 8.320 8.311 0.009 RESID 70 (L): N 128.488 128.488 122.390 6.098 RESID 70 (L): HA 4.648 4.648 4.960 -0.312 RESID 70 (L): CA 53.127 53.127 51.995 1.132 RESID 70 (L): CB 42.832 42.832 43.438 -0.605 RESID 70 (L): H 8.677 8.677 8.204 0.473 RESID 71 (P): HA 4.276 4.276 4.383 -0.107 RESID 71 (P): CA 64.790 64.790 64.852 -0.062 RESID 71 (P): CB 31.460 31.460 31.767 -0.307 RESID 72 (C): N 112.135 112.135 117.860 -5.725 RESID 72 (C): HA 4.274 4.274 4.575 -0.301 RESID 72 (C): CA 57.194 57.194 58.228 -1.034 RESID 72 (C): CB 31.085 31.085 27.502 3.583 RESID 72 (C): H 7.204 7.204 7.751 -0.547 RESID 73 (L): N 114.341 114.341 121.718 -7.377 RESID 73 (L): HA 3.868 3.868 3.951 -0.083 RESID 73 (L): CA 56.500 56.500 55.778 0.722 RESID 73 (L): CB 37.671 37.671 38.785 -1.113 RESID 73 (L): H 8.043 8.043 7.599 0.444 RESID 74 (H): N 120.386 120.386 119.106 1.280 RESID 74 (H): HA 4.990 4.990 4.911 0.079 RESID 74 (H): CA 58.672 58.672 54.957 3.715 RESID 74 (H): CB 31.354 31.354 34.227 -2.873 RESID 74 (H): H 7.831 7.831 7.916 -0.085 RESID 75 (T): N 118.963 118.963 118.232 0.731 RESID 75 (T): HA 4.730 4.730 4.652 0.078 RESID 75 (T): CA 62.185 62.185 62.559 -0.374 RESID 75 (T): CB 69.640 69.640 69.138 0.502 RESID 75 (T): H 8.889 8.889 8.692 0.197 RESID 76 (L): N 128.330 128.330 127.107 1.223 RESID 76 (L): HA 5.933 5.933 5.038 0.895 RESID 76 (L): CA 51.509 51.509 53.569 -2.061 RESID 76 (L): CB 46.194 46.194 47.286 -1.092 RESID 76 (L): H 8.767 8.767 8.536 0.231 RESID 77 (C): N 119.360 119.360 115.406 3.954 RESID 77 (C): HA 4.732 4.732 5.450 -0.718 RESID 77 (C): CA 56.870 56.870 55.750 1.120 RESID 77 (C): CB 31.698 31.698 31.180 0.518 RESID 77 (C): H 9.510 9.510 8.211 1.299 RESID 78 (S): N 114.841 114.841 117.394 -2.553 RESID 78 (S): HA 4.037 4.037 4.134 -0.097 RESID 78 (S): CA 61.756 61.756 62.122 -0.366 RESID 78 (S): CB 62.254 62.254 62.808 -0.554 RESID 78 (S): H 8.593 8.593 9.062 -0.469 RESID 79 (G): N 111.904 111.904 110.007 1.897 RESID 79 (G): CA 46.777 46.777 47.454 -0.677 RESID 79 (G): H 8.391 8.391 8.644 -0.253 RESID 80 (C): N 126.807 126.807 120.566 6.241 RESID 80 (C): HA 3.954 3.954 4.266 -0.312 RESID 80 (C): CA 65.189 65.189 61.231 3.958 RESID 80 (C): CB 28.846 28.846 26.414 2.432 RESID 80 (C): H 9.039 9.039 7.538 1.501 RESID 81 (L): N 120.440 120.440 123.382 -2.942 RESID 81 (L): HA 4.132 4.132 4.210 -0.078 RESID 81 (L): CA 57.443 57.443 58.272 -0.829 RESID 81 (L): CB 41.782 41.782 42.171 -0.389 RESID 81 (L): H 8.109 8.109 8.488 -0.379 RESID 82 (E): N 120.149 120.149 117.223 2.926 RESID 82 (E): HA 4.037 4.037 4.072 -0.035 RESID 82 (E): CA 59.319 59.319 58.801 0.518 RESID 82 (E): CB 28.927 28.927 29.368 -0.441 RESID 82 (E): H 8.432 8.432 8.304 0.128 RESID 83 (A): N 120.334 120.334 121.509 -1.175 RESID 83 (A): HA 4.299 4.299 4.315 -0.016 RESID 83 (A): CA 53.543 53.543 53.793 -0.250 RESID 83 (A): CB 18.334 18.334 19.758 -1.424 RESID 83 (A): H 7.715 7.715 7.475 0.240 RESID 84 (S): N 112.368 112.368 112.581 -0.213 RESID 84 (S): HA 4.494 4.494 4.714 -0.220 RESID 84 (S): CA 58.210 58.210 58.229 -0.019 RESID 84 (S): CB 63.837 63.837 63.951 -0.114 RESID 84 (S): H 7.570 7.570 8.540 -0.970 RESID 85 (G): N 110.612 110.612 110.530 0.082 RESID 85 (G): CA 46.841 46.841 45.233 1.608 RESID 85 (G): H 7.955 7.955 7.987 -0.032 RESID 86 (M): N 113.856 113.856 122.629 -8.773 RESID 86 (M): HA 3.804 3.804 4.440 -0.636 RESID 86 (M): CA 55.160 55.160 55.219 -0.059 RESID 86 (M): CB 28.494 28.494 31.819 -3.325 RESID 86 (M): H 8.489 8.489 8.341 0.148 RESID 87 (Q): N 116.394 116.394 119.190 -2.796 RESID 87 (Q): HA 4.449 4.449 4.569 -0.120 RESID 87 (Q): CA 53.404 53.404 54.645 -1.241 RESID 87 (Q): CB 30.964 30.964 31.915 -0.951 RESID 87 (Q): H 7.188 7.188 7.563 -0.375 RESID 88 (C): N 124.484 124.484 118.830 5.654 RESID 88 (C): HA 4.300 4.300 4.789 -0.489 RESID 88 (C): CA 57.101 57.101 55.322 1.779 RESID 88 (C): CB 31.117 31.117 27.332 3.785 RESID 88 (C): H 8.616 8.616 8.573 0.043 RESID 89 (P): HA 4.509 4.509 4.335 0.174 RESID 89 (P): CA 63.715 63.715 64.912 -1.197 RESID 89 (P): CB 31.717 31.717 31.868 -0.151 RESID 90 (I): N 123.484 123.484 118.012 5.472 RESID 90 (I): HA 3.783 3.783 3.804 -0.021 RESID 90 (I): CA 62.878 62.878 63.661 -0.783 RESID 90 (I): CB 37.483 37.483 37.373 0.110 RESID 90 (I): H 8.908 8.908 7.876 1.032 RESID 91 (C): N 120.890 120.890 118.012 2.878 RESID 91 (C): HA 4.517 4.517 4.176 0.341 RESID 91 (C): CA 60.891 60.891 62.695 -1.804 RESID 91 (C): CB 31.244 31.244 26.737 4.507 RESID 91 (C): H 8.587 8.587 7.473 1.114 RESID 92 (Q): N 116.563 116.563 118.021 -1.458 RESID 92 (Q): HA 4.132 4.132 4.275 -0.143 RESID 92 (Q): CA 56.824 56.824 56.372 0.452 RESID 92 (Q): CB 27.216 27.216 29.616 -2.401 RESID 92 (Q): H 7.787 7.787 8.026 -0.239 RESID 93 (A): N 125.273 125.273 123.953 1.320 RESID 93 (A): HA 4.561 4.561 4.189 0.372 RESID 93 (A): CA 50.862 50.862 50.976 -0.114 RESID 93 (A): CB 18.415 18.415 18.471 -0.056 RESID 93 (A): H 8.031 8.031 7.373 0.658 RESID 94 (P): HA 4.538 4.538 4.131 0.407 RESID 94 (P): CA 62.513 62.513 62.535 -0.021 RESID 94 (P): CB 31.684 31.684 32.241 -0.557 RESID 95 (W): N 121.986 121.986 121.942 0.044 RESID 95 (W): HA 5.042 5.042 4.786 0.256 RESID 95 (W): CA 54.005 54.005 54.057 -0.052 RESID 95 (W): CB 28.846 28.846 28.479 0.367 RESID 95 (W): H 8.012 8.012 7.565 0.447 RESID 96 (P): CA 62.690 62.690 63.220 -0.530 RESID 96 (P): CB 31.770 31.770 30.570 1.200 RESID 97 (L): N 122.075 122.075 125.580 -3.505 RESID 97 (L): HA 4.299 4.299 4.630 -0.331 RESID 97 (L): CA 55.206 55.206 54.798 0.408 RESID 97 (L): CB 42.046 42.046 40.959 1.087 RESID 97 (L): H 8.145 8.145 8.256 -0.111 RESID 98 (G): N 110.020 110.020 111.026 -1.006 RESID 98 (G): CA 45.085 45.085 45.617 -0.532 RESID 98 (G): H 8.444 8.444 8.584 -0.140 RESID 99 (A): N 123.511 123.511 123.913 -0.402 RESID 99 (A): HA 4.299 4.299 4.561 -0.262 RESID 99 (A): CA 52.249 52.249 51.658 0.591 RESID 99 (A): CB 18.936 18.936 19.255 -0.319 RESID 99 (A): H 8.176 8.176 8.058 0.118 RESID 100 (D): N 119.098 119.098 118.623 0.475 RESID 100 (D): HA 4.561 4.561 4.600 -0.039 RESID 100 (D): CA 53.912 53.912 54.163 -0.251 RESID 100 (D): CB 40.580 40.580 41.582 -1.002 RESID 100 (D): H 8.383 8.383 8.393 -0.010 RESID 101 (T): N 116.696 116.696 115.372 1.324 RESID 101 (T): HA 4.517 4.517 4.746 -0.229 RESID 101 (T): CA 59.551 59.551 60.386 -0.835 RESID 101 (T): CB 69.589 69.589 68.529 1.059 RESID 101 (T): H 8.017 8.017 8.202 -0.185 RESID 102 (P): HA 4.336 4.336 4.614 -0.278 RESID 102 (P): CA 62.884 62.884 62.176 0.708 RESID 102 (P): CB 31.767 31.767 32.566 -0.798 RESID 103 (A): N 125.184 125.184 121.060 4.124 RESID 103 (A): HA 4.285 4.285 4.653 -0.368 RESID 103 (A): CA 52.017 52.017 51.624 0.393 RESID 103 (A): CB 18.974 18.974 20.370 -1.396 RESID 103 (A): H 8.333 8.333 8.247 0.086 N HA C CA CB H RESID 51 (E): -1.330 -0.244 ----- 0.210 -0.195 -0.500 RESID 52 (F): -2.870 0.121 ----- -0.973 -0.126 -0.390 RESID 53 (Q): -2.096 0.041 ----- 0.864 -2.019 -0.035 RESID 54 (F): -0.400 -0.314 ----- -0.463 -0.396 -0.376 RESID 55 (L): -1.887 -0.451 ----- 0.169 -1.435 -0.037 RESID 56 (R): -0.633 -0.113 ----- -0.061 -1.724 -0.276 RESID 57 (C): 2.398 -0.466 ----- -0.538 1.933 0.083 RESID 58 (Q): 0.700 0.022 ----- 0.184 1.513 0.606 RESID 59 (Q): 3.679 0.346 ----- -0.234 0.483 1.065 RESID 60 (C): 5.262 -0.034 ----- 1.467 1.355 1.001 RESID 61 (Q): -3.019 0.171 ----- 0.724 -0.593 -0.630 RESID 62 (A): 4.233 -0.118 ----- 1.284 -0.519 1.504 RESID 63 (E): -0.177 -0.084 ----- 0.182 -0.116 0.019 RESID 64 (A): 0.427 0.032 ----- -1.238 -1.129 0.147 RESID 65 (K): -1.031 0.010 ----- -1.617 -0.546 -0.702 RESID 66 (C): 1.502 0.006 ----- -2.150 ----- 1.137 RESID 67 (P): ----- -0.018 ----- 0.044 1.011 ----- RESID 68 (K): -1.839 -0.159 ----- -0.689 0.290 0.636 RESID 69 (L): 3.461 -0.843 ----- 1.000 -1.749 0.009 RESID 70 (L): 6.098 -0.312 ----- 1.132 -0.605 0.473 RESID 71 (P): ----- -0.107 ----- -0.062 -0.307 ----- RESID 72 (C): -5.725 -0.301 ----- -1.034 3.583 -0.547 RESID 73 (L): -7.377 -0.083 ----- 0.722 -1.113 0.444 RESID 74 (H): 1.280 0.079 ----- 3.715 -2.873 -0.085 RESID 75 (T): 0.731 0.078 ----- -0.374 0.502 0.197 RESID 76 (L): 1.223 0.895 ----- -2.061 -1.092 0.231 RESID 77 (C): 3.954 -0.718 ----- 1.120 0.518 1.299 RESID 78 (S): -2.553 -0.097 ----- -0.366 -0.554 -0.469 RESID 79 (G): 1.897 ----- ----- -0.677 ----- -0.253 RESID 80 (C): 6.241 -0.312 ----- 3.958 2.432 1.501 RESID 81 (L): -2.942 -0.078 ----- -0.829 -0.389 -0.379 RESID 82 (E): 2.926 -0.035 ----- 0.518 -0.441 0.128 RESID 83 (A): -1.175 -0.016 ----- -0.250 -1.424 0.240 RESID 84 (S): -0.213 -0.220 ----- -0.019 -0.114 -0.970 RESID 85 (G): 0.082 ----- ----- 1.608 ----- -0.032 RESID 86 (M): -8.773 -0.636 ----- -0.059 -3.325 0.148 RESID 87 (Q): -2.796 -0.120 ----- -1.241 -0.951 -0.375 RESID 88 (C): 5.654 -0.489 ----- 1.779 3.785 0.043 RESID 89 (P): ----- 0.174 ----- -1.197 -0.151 ----- RESID 90 (I): 5.472 -0.021 ----- -0.783 0.110 1.032 RESID 91 (C): 2.878 0.341 ----- -1.804 4.507 1.114 RESID 92 (Q): -1.458 -0.143 ----- 0.452 -2.401 -0.239 RESID 93 (A): 1.320 0.372 ----- -0.114 -0.056 0.658 RESID 94 (P): ----- 0.407 ----- -0.021 -0.557 ----- RESID 95 (W): 0.044 0.256 ----- -0.052 0.367 0.447 RESID 96 (P): ----- ----- ----- -0.530 1.200 ----- RESID 97 (L): -3.505 -0.331 ----- 0.408 1.087 -0.111 RESID 98 (G): -1.006 ----- ----- -0.532 ----- -0.140 RESID 99 (A): -0.402 -0.262 ----- 0.591 -0.319 0.118 RESID 100 (D): 0.475 -0.039 ----- -0.251 -1.002 -0.010 RESID 101 (T): 1.324 -0.229 ----- -0.835 1.059 -0.185 RESID 102 (P): ----- -0.278 ----- 0.708 -0.798 ----- RESID 103 (A): 4.124 -0.368 ----- 0.393 -1.396 0.086 DATA CS_STAT_INFO N RMS: 3.282 ppm Count: 48 Average Difference: -0.262 +/- 3.307 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 56 Average Difference: 0.064 +/- 0.307 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: 1.157 ppm Count: 54 Average Difference: -0.052 +/- 1.166 ppm DATA CS_STAT_INFO CB RMS: 1.540 ppm Count: 50 Average Difference: 0.118 +/- 1.552 ppm DATA CS_STAT_INFO HN RMS: 0.603 ppm Count: 48 Average Difference: -0.158 +/- 0.588 ppm