For BMRB entry 25065: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.414 4.414 4.456 -0.042 RESID 3 (M): H 8.447 8.447 8.408 0.039 RESID 5 (K): HA 4.253 4.253 4.009 0.244 RESID 5 (K): CA 55.810 55.810 56.236 -0.426 RESID 6 (A): HA 4.551 4.551 4.375 0.176 RESID 6 (A): CB 17.947 17.947 19.141 -1.194 RESID 6 (A): H 8.400 8.400 7.639 0.761 RESID 7 (P): HA 4.318 4.318 4.554 -0.236 RESID 7 (P): CB 31.974 31.974 32.978 -1.004 RESID 8 (E): HA 4.366 4.366 4.563 -0.197 RESID 8 (E): CB 30.764 30.764 30.686 0.078 RESID 8 (E): H 8.738 8.738 8.197 0.541 RESID 9 (S): HA 4.521 4.521 4.585 -0.064 RESID 9 (S): CB 65.043 65.043 64.321 0.722 RESID 9 (S): H 8.724 8.724 8.971 -0.247 RESID 10 (A): HA 4.082 4.082 4.096 -0.014 RESID 10 (A): CB 18.166 18.166 18.731 -0.565 RESID 10 (A): H 8.547 8.547 8.733 -0.186 RESID 11 (T): HA 3.809 3.809 4.090 -0.281 RESID 11 (T): CA 66.711 66.711 66.655 0.056 RESID 11 (T): CB 68.400 68.400 68.602 -0.202 RESID 11 (T): H 8.186 8.186 8.316 -0.130 RESID 12 (E): HA 3.576 3.576 3.926 -0.350 RESID 12 (E): CA 60.604 60.604 59.594 1.010 RESID 12 (E): CB 29.805 29.805 29.113 0.692 RESID 12 (E): H 8.073 8.073 8.643 -0.570 RESID 13 (K): HA 3.888 3.888 4.111 -0.223 RESID 13 (K): CA 60.352 60.352 59.422 0.930 RESID 13 (K): CB 32.257 32.257 32.316 -0.059 RESID 13 (K): H 8.180 8.180 7.943 0.237 RESID 14 (V): HA 3.777 3.777 3.834 -0.057 RESID 14 (V): CA 66.089 66.089 65.379 0.710 RESID 14 (V): CB 31.861 31.861 31.689 0.172 RESID 14 (V): H 7.760 7.760 7.434 0.326 RESID 15 (L): HA 3.972 3.972 4.094 -0.122 RESID 15 (L): CB 42.097 42.097 41.623 0.473 RESID 15 (L): H 8.326 8.326 7.678 0.648 RESID 16 (C): HA 3.638 3.638 3.781 -0.143 RESID 16 (C): CA 65.055 65.055 64.224 0.831 RESID 16 (C): CB 26.610 26.610 26.517 0.094 RESID 16 (C): H 8.531 8.531 8.618 -0.087 RESID 17 (A): HA 4.203 4.203 4.092 0.111 RESID 17 (A): CA 55.289 55.289 55.234 0.055 RESID 17 (A): CB 17.539 17.539 18.288 -0.749 RESID 17 (A): H 7.629 7.629 7.743 -0.114 RESID 18 (L): HA 4.226 4.226 4.145 0.081 RESID 18 (L): CA 57.699 57.699 57.401 0.298 RESID 18 (L): CB 42.382 42.382 40.664 1.718 RESID 18 (L): H 8.673 8.673 8.216 0.457 RESID 19 (Y): HA 3.976 3.976 4.333 -0.357 RESID 19 (Y): CB 39.575 39.575 37.337 2.238 RESID 19 (Y): H 9.180 9.180 8.764 0.416 RESID 20 (A): HA 3.885 3.885 3.953 -0.068 RESID 20 (A): CA 55.942 55.942 55.310 0.632 RESID 20 (A): CB 17.847 17.847 18.039 -0.192 RESID 20 (A): H 7.772 7.772 8.289 -0.517 RESID 21 (E): HA 3.995 3.995 4.090 -0.095 RESID 21 (E): CA 58.905 58.905 59.230 -0.325 RESID 21 (E): CB 30.342 30.342 29.677 0.665 RESID 22 (I): HA 3.917 3.917 3.952 -0.035 RESID 22 (I): CA 61.642 61.642 63.522 -1.880 RESID 22 (I): CB 37.107 37.107 38.563 -1.456 RESID 22 (I): H 8.299 8.299 7.417 0.882 RESID 23 (L): HA 4.134 4.134 4.265 -0.131 RESID 23 (L): CA 55.302 55.302 55.316 -0.014 RESID 23 (L): CB 42.218 42.218 42.010 0.208 RESID 23 (L): H 8.477 8.477 8.136 0.341 RESID 24 (G): CA 46.801 46.801 45.597 1.204 RESID 24 (G): H 7.853 7.853 8.277 -0.424 RESID 25 (V): HA 4.590 4.590 4.503 0.087 RESID 25 (V): CB 34.203 34.203 33.426 0.777 RESID 25 (V): H 7.349 7.349 7.323 0.026 RESID 26 (E): HA 4.029 4.029 4.197 -0.168 RESID 26 (E): CA 58.870 58.870 58.329 0.541 RESID 26 (E): CB 30.613 30.613 30.155 0.458 RESID 26 (E): H 8.416 8.416 8.516 -0.100 RESID 27 (R): HA 4.464 4.464 4.477 -0.013 RESID 27 (R): CB 32.007 32.007 32.361 -0.353 RESID 27 (R): H 7.729 7.729 7.679 0.050 RESID 28 (V): HA 4.077 4.077 4.347 -0.270 RESID 28 (V): CA 61.719 61.719 61.361 0.358 RESID 28 (V): CB 34.774 34.774 34.800 -0.026 RESID 28 (V): H 8.344 8.344 8.330 0.014 RESID 29 (G): H 9.223 9.223 9.202 0.021 RESID 30 (V): HA 3.581 3.581 3.919 -0.338 RESID 30 (V): CA 64.307 64.307 63.403 0.904 RESID 30 (V): CB 31.617 31.617 31.322 0.295 RESID 30 (V): H 8.155 8.155 8.404 -0.249 RESID 31 (D): HA 5.041 5.041 4.598 0.443 RESID 31 (D): CB 41.177 41.177 40.815 0.362 RESID 31 (D): H 8.149 8.149 8.305 -0.156 RESID 32 (D): HA 4.622 4.622 4.684 -0.062 RESID 32 (D): CB 41.799 41.799 41.510 0.289 RESID 32 (D): H 7.289 7.289 7.598 -0.309 RESID 33 (A): HA 4.093 4.093 4.630 -0.537 RESID 33 (A): CA 51.549 51.549 51.646 -0.097 RESID 33 (A): CB 19.554 19.554 20.240 -0.686 RESID 33 (A): H 8.885 8.885 8.692 0.193 RESID 34 (F): HA 3.956 3.956 4.103 -0.147 RESID 34 (F): CA 62.655 62.655 62.833 -0.178 RESID 34 (F): CB 40.196 40.196 39.594 0.602 RESID 34 (F): H 8.409 8.409 9.044 -0.635 RESID 36 (D): HA 4.494 4.494 4.355 0.139 RESID 36 (D): CB 40.185 40.185 40.570 -0.385 RESID 37 (L): HA 4.347 4.347 4.244 0.103 RESID 37 (L): CB 43.535 43.535 42.273 1.262 RESID 37 (L): H 7.059 7.059 7.442 -0.383 RESID 38 (G): CA 44.575 44.575 44.798 -0.223 RESID 38 (G): H 7.451 7.451 7.799 -0.348 RESID 39 (G): CA 46.469 46.469 44.605 1.864 RESID 39 (G): H 7.624 7.624 7.748 -0.124 RESID 40 (S): HA 4.936 4.936 4.970 -0.034 RESID 40 (S): CB 66.690 66.690 66.443 0.247 RESID 40 (S): H 6.796 6.796 8.401 -1.605 RESID 42 (A): HA 4.194 4.194 4.190 0.004 RESID 42 (A): CB 18.306 18.306 18.414 -0.108 RESID 43 (L): HA 4.163 4.163 4.156 0.007 RESID 43 (L): CB 41.833 41.833 41.796 0.037 RESID 44 (A): HA 3.612 3.612 3.299 0.313 RESID 44 (A): CA 54.838 54.838 54.602 0.236 RESID 44 (A): CB 18.153 18.153 17.739 0.414 RESID 44 (A): H 8.864 8.864 7.985 0.879 RESID 45 (M): HA 4.200 4.200 3.923 0.277 RESID 45 (M): CA 58.019 58.019 59.129 -1.110 RESID 45 (M): CB 31.141 31.141 32.643 -1.502 RESID 45 (M): H 7.669 7.669 7.582 0.087 RESID 46 (R): HA 4.187 4.187 4.078 0.109 RESID 46 (R): CB 29.748 29.748 29.874 -0.126 RESID 46 (R): H 7.239 7.239 7.283 -0.044 RESID 47 (L): HA 3.914 3.914 4.028 -0.114 RESID 47 (L): CB 41.255 41.255 41.651 -0.396 RESID 47 (L): H 8.227 8.227 7.944 0.283 RESID 48 (I): HA 3.552 3.552 3.533 0.019 RESID 48 (I): CA 65.226 65.226 65.073 0.153 RESID 48 (I): CB 37.672 37.672 37.156 0.516 RESID 48 (I): H 8.534 8.534 7.126 1.408 RESID 49 (A): HA 4.199 4.199 3.954 0.245 RESID 49 (A): CB 17.884 17.884 18.170 -0.286 RESID 49 (A): H 7.620 7.620 7.438 0.182 RESID 50 (R): HA 4.240 4.240 4.097 0.143 RESID 50 (R): H 7.973 7.973 7.612 0.361 RESID 51 (I): HA 3.368 3.368 3.675 -0.307 RESID 51 (I): CA 66.422 66.422 65.542 0.880 RESID 51 (I): CB 37.825 37.825 37.450 0.375 RESID 51 (I): H 8.862 8.862 8.581 0.281 RESID 52 (R): HA 4.061 4.061 4.263 -0.202 RESID 52 (R): CA 59.614 59.614 58.545 1.069 RESID 52 (R): CB 29.519 29.519 29.530 -0.011 RESID 52 (R): H 7.861 7.861 7.905 -0.044 RESID 53 (E): HA 3.969 3.969 4.128 -0.159 RESID 53 (E): CA 59.311 59.311 58.727 0.584 RESID 53 (E): CB 30.277 30.277 29.312 0.965 RESID 53 (E): H 7.847 7.847 7.847 0.000 RESID 54 (E): HA 4.338 4.338 4.244 0.094 RESID 54 (E): CB 30.642 30.642 30.525 0.117 RESID 54 (E): H 8.514 8.514 8.044 0.470 RESID 55 (L): HA 4.680 4.680 4.588 0.092 RESID 55 (L): CB 43.328 43.328 43.379 -0.051 RESID 55 (L): H 8.658 8.658 8.329 0.329 RESID 56 (G): CA 46.596 46.596 45.843 0.753 RESID 56 (G): H 7.693 7.693 8.021 -0.328 RESID 57 (V): HA 4.417 4.417 4.555 -0.138 RESID 57 (V): CB 35.473 35.473 34.080 1.393 RESID 57 (V): H 6.534 6.534 7.240 -0.706 RESID 58 (D): HA 4.675 4.675 4.699 -0.024 RESID 58 (D): CB 41.821 41.821 42.821 -1.000 RESID 58 (D): H 8.555 8.555 8.399 0.156 RESID 59 (L): HA 4.537 4.537 4.743 -0.206 RESID 59 (L): CB 44.310 44.310 45.268 -0.958 RESID 59 (L): H 8.395 8.395 8.043 0.352 RESID 60 (P): HA 4.418 4.418 4.550 -0.132 RESID 60 (P): CB 32.391 32.391 32.845 -0.454 RESID 61 (I): HA 3.635 3.635 3.460 0.175 RESID 61 (I): CB 37.572 37.572 37.922 -0.350 RESID 61 (I): H 8.748 8.748 8.400 0.348 RESID 62 (R): HA 3.995 3.995 4.066 -0.071 RESID 62 (R): CB 29.519 29.519 29.737 -0.218 RESID 62 (R): H 8.419 8.419 8.194 0.225 RESID 63 (Q): HA 4.027 4.027 4.165 -0.138 RESID 63 (Q): CB 28.519 28.519 28.477 0.042 RESID 63 (Q): H 7.443 7.443 7.572 -0.129 RESID 64 (L): HA 3.834 3.834 3.974 -0.140 RESID 64 (L): CB 40.786 40.786 41.693 -0.907 RESID 64 (L): H 7.261 7.261 7.254 0.007 RESID 65 (F): CB 38.158 38.158 38.185 -0.027 RESID 65 (F): H 7.405 7.405 7.848 -0.443 RESID 66 (S): HA 4.368 4.368 4.589 -0.221 RESID 66 (S): CB 63.456 63.456 64.270 -0.814 RESID 67 (S): HA 4.801 4.801 4.881 -0.080 RESID 67 (S): CB 64.236 64.236 63.579 0.657 RESID 67 (S): H 7.679 7.679 7.497 0.182 RESID 68 (P): HA 4.982 4.982 4.613 0.369 RESID 68 (P): CB 32.626 32.626 32.674 -0.048 RESID 69 (T): HA 5.519 5.519 5.357 0.162 RESID 69 (T): CA 58.316 58.316 58.615 -0.299 RESID 69 (T): H 8.253 8.253 7.450 0.803 RESID 70 (P): HA 3.787 3.787 3.967 -0.180 RESID 70 (P): CA 65.995 65.995 65.730 0.265 RESID 70 (P): CB 32.865 32.865 31.244 1.621 RESID 71 (A): HA 4.122 4.122 4.365 -0.243 RESID 71 (A): CA 55.368 55.368 54.578 0.790 RESID 71 (A): CB 18.613 18.613 18.225 0.388 RESID 71 (A): H 8.775 8.775 7.647 1.128 RESID 72 (G): H 8.186 8.186 7.586 0.600 RESID 73 (V): HA 3.565 3.565 3.676 -0.111 RESID 73 (V): CA 66.671 66.671 65.924 0.747 RESID 73 (V): CB 31.440 31.440 31.288 0.152 RESID 73 (V): H 9.142 9.142 8.153 0.989 RESID 74 (A): HA 3.772 3.772 4.038 -0.266 RESID 74 (A): CA 55.788 55.788 55.448 0.340 RESID 74 (A): CB 18.080 18.080 18.305 -0.225 RESID 74 (A): H 8.659 8.659 8.423 0.236 RESID 75 (R): HA 4.043 4.043 4.054 -0.011 RESID 75 (R): CA 59.563 59.563 58.776 0.787 RESID 75 (R): CB 30.311 30.311 30.019 0.292 RESID 75 (R): H 7.694 7.694 7.558 0.136 RESID 76 (A): HA 4.153 4.153 4.108 0.045 RESID 76 (A): CA 54.796 54.796 54.623 0.173 RESID 76 (A): CB 17.493 17.493 18.250 -0.757 RESID 76 (A): H 7.877 7.877 7.645 0.232 RESID 77 (L): HA 3.974 3.974 3.938 0.036 RESID 77 (L): H 8.484 8.484 8.263 0.221 RESID 78 (A): HA 4.192 4.192 4.032 0.160 RESID 78 (A): CB 18.191 18.191 17.858 0.333 RESID 79 (A): HA 4.193 4.193 4.063 0.130 RESID 79 (A): CA 53.313 53.313 54.656 -1.343 RESID 79 (A): CB 18.379 18.379 18.232 0.147 RESID 79 (A): H 7.624 7.624 7.651 -0.027 RESID 80 (K): HA 4.241 4.241 4.175 0.066 RESID 80 (K): CA 56.363 56.363 57.623 -1.260 RESID 80 (K): CB 32.340 32.340 32.072 0.268 RESID 80 (K): H 7.759 7.759 7.685 0.074 RESID 81 (S): H 7.888 7.888 7.758 0.130 RESID 83 (S): HA 4.323 4.323 4.381 -0.058 RESID 83 (S): CA 58.644 58.644 58.801 -0.157 RESID 83 (S): CB 63.434 63.434 62.521 0.913 RESID 84 (W): HA 4.645 4.645 4.808 -0.163 RESID 84 (W): CB 29.473 29.473 31.854 -2.381 RESID 85 (S): HA 4.314 4.314 4.113 0.201 RESID 85 (S): CB 63.726 63.726 63.551 0.175 RESID 87 (P): HA 4.323 4.323 4.382 -0.059 RESID 87 (P): CB 31.915 31.915 32.448 -0.533 RESID 88 (Q): HA 4.242 4.242 4.303 -0.061 RESID 88 (Q): CA 55.771 55.771 55.802 -0.031 RESID 88 (Q): CB 29.293 29.293 29.622 -0.329 RESID 89 (F): HA 4.650 4.650 5.094 -0.444 RESID 89 (F): CB 39.577 39.577 40.390 -0.813 RESID 90 (E): HA 4.241 4.241 4.515 -0.274 RESID 90 (E): CA 56.363 56.363 55.510 0.854 RESID 90 (E): CB 30.354 30.354 31.835 -1.481 N HA C CA CB H RESID 5 (K): ----- 0.244 ----- -0.426 ----- ----- RESID 6 (A): ----- 0.176 ----- ----- -1.194 0.761 RESID 7 (P): ----- -0.236 ----- ----- -1.004 ----- RESID 8 (E): ----- -0.197 ----- ----- 0.078 0.541 RESID 9 (S): ----- -0.064 ----- ----- 0.722 -0.247 RESID 10 (A): ----- -0.014 ----- ----- -0.565 -0.186 RESID 11 (T): ----- -0.281 ----- 0.056 -0.202 -0.130 RESID 12 (E): ----- -0.350 ----- 1.010 0.692 -0.570 RESID 13 (K): ----- -0.223 ----- 0.930 -0.059 0.237 RESID 14 (V): ----- -0.057 ----- 0.710 0.172 0.326 RESID 15 (L): ----- -0.122 ----- ----- 0.473 0.648 RESID 16 (C): ----- -0.143 ----- 0.831 0.094 -0.087 RESID 17 (A): ----- 0.111 ----- 0.055 -0.749 -0.114 RESID 18 (L): ----- 0.081 ----- 0.298 1.718 0.457 RESID 19 (Y): ----- -0.357 ----- ----- 2.238 0.416 RESID 20 (A): ----- -0.068 ----- 0.632 -0.192 -0.517 RESID 21 (E): ----- -0.095 ----- -0.325 0.665 ----- RESID 22 (I): ----- -0.035 ----- -1.880 -1.456 0.882 RESID 23 (L): ----- -0.131 ----- -0.014 0.208 0.341 RESID 24 (G): ----- ----- ----- 1.204 ----- -0.424 RESID 25 (V): ----- 0.087 ----- ----- 0.777 0.026 RESID 26 (E): ----- -0.168 ----- 0.541 0.458 -0.100 RESID 27 (R): ----- -0.013 ----- ----- -0.353 0.050 RESID 28 (V): ----- -0.270 ----- 0.358 -0.026 0.014 RESID 29 (G): ----- ----- ----- ----- ----- 0.021 RESID 30 (V): ----- -0.338 ----- 0.904 0.295 -0.249 RESID 31 (D): ----- 0.443 ----- ----- 0.362 -0.156 RESID 32 (D): ----- -0.062 ----- ----- 0.289 -0.309 RESID 33 (A): ----- -0.537 ----- -0.097 -0.686 0.193 RESID 34 (F): ----- -0.147 ----- -0.178 0.602 -0.635 RESID 36 (D): ----- 0.139 ----- ----- -0.385 ----- RESID 37 (L): ----- 0.103 ----- ----- 1.262 -0.383 RESID 38 (G): ----- ----- ----- -0.223 ----- -0.348 RESID 39 (G): ----- ----- ----- 1.864 ----- -0.124 RESID 40 (S): ----- -0.034 ----- ----- 0.247 -1.605 RESID 42 (A): ----- 0.004 ----- ----- -0.108 ----- RESID 43 (L): ----- 0.007 ----- ----- 0.037 ----- RESID 44 (A): ----- 0.313 ----- 0.236 0.414 0.879 RESID 45 (M): ----- 0.277 ----- -1.110 -1.502 0.087 RESID 46 (R): ----- 0.109 ----- ----- -0.126 -0.044 RESID 47 (L): ----- -0.114 ----- ----- -0.396 0.283 RESID 48 (I): ----- 0.019 ----- 0.153 0.516 1.408 RESID 49 (A): ----- 0.245 ----- ----- -0.286 0.182 RESID 50 (R): ----- 0.143 ----- ----- ----- 0.361 RESID 51 (I): ----- -0.307 ----- 0.880 0.375 0.281 RESID 52 (R): ----- -0.202 ----- 1.069 -0.011 -0.044 RESID 53 (E): ----- -0.159 ----- 0.584 0.965 0.000 RESID 54 (E): ----- 0.094 ----- ----- 0.117 0.470 RESID 55 (L): ----- 0.092 ----- ----- -0.051 0.329 RESID 56 (G): ----- ----- ----- 0.753 ----- -0.328 RESID 57 (V): ----- -0.138 ----- ----- 1.393 -0.706 RESID 58 (D): ----- -0.024 ----- ----- -1.000 0.156 RESID 59 (L): ----- -0.206 ----- ----- -0.958 0.352 RESID 60 (P): ----- -0.132 ----- ----- -0.454 ----- RESID 61 (I): ----- 0.175 ----- ----- -0.350 0.348 RESID 62 (R): ----- -0.071 ----- ----- -0.218 0.225 RESID 63 (Q): ----- -0.138 ----- ----- 0.042 -0.129 RESID 64 (L): ----- -0.140 ----- ----- -0.907 0.007 RESID 65 (F): ----- ----- ----- ----- -0.027 -0.443 RESID 66 (S): ----- -0.221 ----- ----- -0.814 ----- RESID 67 (S): ----- -0.080 ----- ----- 0.657 0.182 RESID 68 (P): ----- 0.369 ----- ----- -0.048 ----- RESID 69 (T): ----- 0.162 ----- -0.299 ----- 0.803 RESID 70 (P): ----- -0.180 ----- 0.265 1.621 ----- RESID 71 (A): ----- -0.243 ----- 0.790 0.388 1.128 RESID 72 (G): ----- ----- ----- ----- ----- 0.600 RESID 73 (V): ----- -0.111 ----- 0.747 0.152 0.989 RESID 74 (A): ----- -0.266 ----- 0.340 -0.225 0.236 RESID 75 (R): ----- -0.011 ----- 0.787 0.292 0.136 RESID 76 (A): ----- 0.045 ----- 0.173 -0.757 0.232 RESID 77 (L): ----- 0.036 ----- ----- ----- 0.221 RESID 78 (A): ----- 0.160 ----- ----- 0.333 ----- RESID 79 (A): ----- 0.130 ----- -1.343 0.147 -0.027 RESID 80 (K): ----- 0.066 ----- -1.260 0.268 0.074 RESID 81 (S): ----- ----- ----- ----- ----- 0.130 RESID 83 (S): ----- -0.058 ----- -0.157 0.913 ----- RESID 84 (W): ----- -0.163 ----- ----- -2.381 ----- RESID 85 (S): ----- 0.201 ----- ----- 0.175 ----- RESID 87 (P): ----- -0.059 ----- ----- -0.533 ----- RESID 88 (Q): ----- -0.061 ----- -0.031 -0.329 ----- RESID 89 (F): ----- -0.444 ----- ----- -0.813 ----- RESID 90 (E): ----- -0.274 ----- 0.854 -1.481 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 85 Average Difference: 0.050 +/- 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: 0.785 ppm Count: 39 Average Difference: -0.248 +/- 0.755 ppm DATA CS_STAT_INFO CB RMS: 0.776 ppm Count: 71 Average Difference: 0.007 +/- 0.782 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 65 Average Difference: -0.110 +/- 0.474 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.414 4.414 4.770 -0.356 RESID 3 (M): H 8.447 8.447 7.702 0.745 RESID 5 (K): HA 4.253 4.253 4.402 -0.149 RESID 5 (K): CA 55.810 55.810 55.755 0.055 RESID 6 (A): HA 4.551 4.551 4.502 0.049 RESID 6 (A): CB 17.947 17.947 18.352 -0.404 RESID 6 (A): H 8.400 8.400 8.221 0.179 RESID 7 (P): HA 4.318 4.318 4.544 -0.226 RESID 7 (P): CB 31.974 31.974 32.677 -0.703 RESID 8 (E): HA 4.366 4.366 4.417 -0.051 RESID 8 (E): CB 30.764 30.764 30.352 0.411 RESID 8 (E): H 8.738 8.738 9.016 -0.278 RESID 9 (S): HA 4.521 4.521 4.506 0.015 RESID 9 (S): CB 65.043 65.043 64.073 0.969 RESID 9 (S): H 8.724 8.724 8.614 0.110 RESID 10 (A): HA 4.082 4.082 4.052 0.030 RESID 10 (A): CB 18.166 18.166 18.217 -0.051 RESID 10 (A): H 8.547 8.547 8.864 -0.317 RESID 11 (T): HA 3.809 3.809 3.983 -0.174 RESID 11 (T): CA 66.711 66.711 65.562 1.149 RESID 11 (T): CB 68.400 68.400 68.346 0.054 RESID 11 (T): H 8.186 8.186 8.141 0.045 RESID 12 (E): HA 3.576 3.576 3.940 -0.364 RESID 12 (E): CA 60.604 60.604 59.242 1.362 RESID 12 (E): CB 29.805 29.805 29.331 0.474 RESID 12 (E): H 8.073 8.073 7.931 0.142 RESID 13 (K): HA 3.888 3.888 4.097 -0.209 RESID 13 (K): CA 60.352 60.352 59.258 1.094 RESID 13 (K): CB 32.257 32.257 32.275 -0.018 RESID 13 (K): H 8.180 8.180 7.768 0.412 RESID 14 (V): HA 3.777 3.777 3.883 -0.106 RESID 14 (V): CA 66.089 66.089 65.224 0.865 RESID 14 (V): CB 31.861 31.861 31.789 0.072 RESID 14 (V): H 7.760 7.760 7.367 0.393 RESID 15 (L): HA 3.972 3.972 4.006 -0.034 RESID 15 (L): CB 42.097 42.097 41.463 0.634 RESID 15 (L): H 8.326 8.326 7.933 0.393 RESID 16 (C): HA 3.638 3.638 3.885 -0.247 RESID 16 (C): CA 65.055 65.055 62.398 2.657 RESID 16 (C): CB 26.610 26.610 26.021 0.589 RESID 16 (C): H 8.531 8.531 8.411 0.120 RESID 17 (A): HA 4.203 4.203 4.081 0.122 RESID 17 (A): CA 55.289 55.289 55.220 0.069 RESID 17 (A): CB 17.539 17.539 18.262 -0.723 RESID 17 (A): H 7.629 7.629 7.620 0.009 RESID 18 (L): HA 4.226 4.226 4.141 0.085 RESID 18 (L): CA 57.699 57.699 57.360 0.339 RESID 18 (L): CB 42.382 42.382 40.642 1.740 RESID 18 (L): H 8.673 8.673 7.909 0.764 RESID 19 (Y): HA 3.976 3.976 4.281 -0.305 RESID 19 (Y): CB 39.575 39.575 37.496 2.079 RESID 19 (Y): H 9.180 9.180 8.478 0.702 RESID 20 (A): HA 3.885 3.885 3.972 -0.087 RESID 20 (A): CA 55.942 55.942 55.347 0.595 RESID 20 (A): CB 17.847 17.847 18.118 -0.271 RESID 20 (A): H 7.772 7.772 8.082 -0.310 RESID 21 (E): HA 3.995 3.995 4.096 -0.101 RESID 21 (E): CA 58.905 58.905 59.105 -0.200 RESID 21 (E): CB 30.342 30.342 29.674 0.668 RESID 22 (I): HA 3.917 3.917 3.891 0.026 RESID 22 (I): CA 61.642 61.642 64.271 -2.629 RESID 22 (I): CB 37.107 37.107 38.422 -1.315 RESID 22 (I): H 8.299 8.299 7.535 0.764 RESID 23 (L): HA 4.134 4.134 4.274 -0.140 RESID 23 (L): CA 55.302 55.302 54.599 0.703 RESID 23 (L): CB 42.218 42.218 42.774 -0.556 RESID 23 (L): H 8.477 8.477 7.627 0.850 RESID 24 (G): CA 46.801 46.801 45.656 1.145 RESID 24 (G): H 7.853 7.853 7.686 0.167 RESID 25 (V): HA 4.590 4.590 4.439 0.151 RESID 25 (V): CB 34.203 34.203 33.365 0.838 RESID 25 (V): H 7.349 7.349 7.422 -0.073 RESID 26 (E): HA 4.029 4.029 4.170 -0.141 RESID 26 (E): CA 58.870 58.870 58.280 0.590 RESID 26 (E): CB 30.613 30.613 30.126 0.487 RESID 26 (E): H 8.416 8.416 8.603 -0.187 RESID 27 (R): HA 4.464 4.464 4.487 -0.023 RESID 27 (R): CB 32.007 32.007 32.233 -0.225 RESID 27 (R): H 7.729 7.729 7.638 0.091 RESID 28 (V): HA 4.077 4.077 4.569 -0.492 RESID 28 (V): CA 61.719 61.719 60.813 0.906 RESID 28 (V): CB 34.774 34.774 35.901 -1.127 RESID 28 (V): H 8.344 8.344 8.442 -0.098 RESID 29 (G): H 9.223 9.223 8.939 0.284 RESID 30 (V): HA 3.581 3.581 3.888 -0.307 RESID 30 (V): CA 64.307 64.307 63.589 0.718 RESID 30 (V): CB 31.617 31.617 31.224 0.393 RESID 30 (V): H 8.155 8.155 8.661 -0.506 RESID 31 (D): HA 5.041 5.041 4.732 0.309 RESID 31 (D): CB 41.177 41.177 41.118 0.058 RESID 31 (D): H 8.149 8.149 8.280 -0.131 RESID 32 (D): HA 4.622 4.622 4.694 -0.072 RESID 32 (D): CB 41.799 41.799 41.162 0.637 RESID 32 (D): H 7.289 7.289 7.592 -0.303 RESID 33 (A): HA 4.093 4.093 4.577 -0.484 RESID 33 (A): CA 51.549 51.549 51.692 -0.143 RESID 33 (A): CB 19.554 19.554 19.928 -0.374 RESID 33 (A): H 8.885 8.885 8.731 0.154 RESID 34 (F): HA 3.956 3.956 3.946 0.010 RESID 34 (F): CA 62.655 62.655 62.064 0.591 RESID 34 (F): CB 40.196 40.196 39.414 0.781 RESID 34 (F): H 8.409 8.409 8.510 -0.101 RESID 36 (D): HA 4.494 4.494 4.563 -0.069 RESID 36 (D): CB 40.185 40.185 40.828 -0.643 RESID 37 (L): HA 4.347 4.347 4.373 -0.026 RESID 37 (L): CB 43.535 43.535 41.972 1.563 RESID 37 (L): H 7.059 7.059 7.666 -0.607 RESID 38 (G): CA 44.575 44.575 44.866 -0.291 RESID 38 (G): H 7.451 7.451 7.548 -0.097 RESID 39 (G): CA 46.469 46.469 44.135 2.334 RESID 39 (G): H 7.624 7.624 7.706 -0.082 RESID 40 (S): HA 4.936 4.936 4.958 -0.022 RESID 40 (S): CB 66.690 66.690 66.723 -0.033 RESID 40 (S): H 6.796 6.796 8.201 -1.405 RESID 42 (A): HA 4.194 4.194 4.226 -0.032 RESID 42 (A): CB 18.306 18.306 18.226 0.080 RESID 43 (L): HA 4.163 4.163 4.164 -0.001 RESID 43 (L): CB 41.833 41.833 41.770 0.063 RESID 44 (A): HA 3.612 3.612 3.392 0.220 RESID 44 (A): CA 54.838 54.838 55.033 -0.195 RESID 44 (A): CB 18.153 18.153 18.060 0.093 RESID 44 (A): H 8.864 8.864 8.512 0.352 RESID 45 (M): HA 4.200 4.200 4.013 0.187 RESID 45 (M): CA 58.019 58.019 57.453 0.566 RESID 45 (M): CB 31.141 31.141 31.558 -0.417 RESID 45 (M): H 7.669 7.669 8.306 -0.637 RESID 46 (R): HA 4.187 4.187 4.057 0.130 RESID 46 (R): CB 29.748 29.748 29.989 -0.241 RESID 46 (R): H 7.239 7.239 7.606 -0.367 RESID 47 (L): HA 3.914 3.914 4.051 -0.137 RESID 47 (L): CB 41.255 41.255 41.332 -0.077 RESID 47 (L): H 8.227 8.227 8.113 0.114 RESID 48 (I): HA 3.552 3.552 3.493 0.059 RESID 48 (I): CA 65.226 65.226 65.250 -0.024 RESID 48 (I): CB 37.672 37.672 37.265 0.407 RESID 48 (I): H 8.534 8.534 7.894 0.640 RESID 49 (A): HA 4.199 4.199 3.909 0.290 RESID 49 (A): CB 17.884 17.884 18.305 -0.421 RESID 49 (A): H 7.620 7.620 8.023 -0.403 RESID 50 (R): HA 4.240 4.240 4.099 0.141 RESID 50 (R): H 7.973 7.973 8.155 -0.182 RESID 51 (I): HA 3.368 3.368 3.694 -0.326 RESID 51 (I): CA 66.422 66.422 65.402 1.020 RESID 51 (I): CB 37.825 37.825 37.563 0.262 RESID 51 (I): H 8.862 8.862 8.339 0.523 RESID 52 (R): HA 4.061 4.061 4.194 -0.133 RESID 52 (R): CA 59.614 59.614 59.103 0.511 RESID 52 (R): CB 29.519 29.519 29.704 -0.185 RESID 52 (R): H 7.861 7.861 8.027 -0.166 RESID 53 (E): HA 3.969 3.969 4.190 -0.221 RESID 53 (E): CA 59.311 59.311 58.560 0.751 RESID 53 (E): CB 30.277 30.277 29.297 0.980 RESID 53 (E): H 7.847 7.847 7.500 0.347 RESID 54 (E): HA 4.338 4.338 4.276 0.062 RESID 54 (E): CB 30.642 30.642 30.389 0.253 RESID 54 (E): H 8.514 8.514 8.079 0.435 RESID 55 (L): HA 4.680 4.680 4.495 0.185 RESID 55 (L): CB 43.328 43.328 42.888 0.440 RESID 55 (L): H 8.658 8.658 8.308 0.350 RESID 56 (G): CA 46.596 46.596 45.657 0.939 RESID 56 (G): H 7.693 7.693 7.959 -0.266 RESID 57 (V): HA 4.417 4.417 4.516 -0.099 RESID 57 (V): CB 35.473 35.473 34.575 0.898 RESID 57 (V): H 6.534 6.534 7.173 -0.639 RESID 58 (D): HA 4.675 4.675 4.868 -0.193 RESID 58 (D): CB 41.821 41.821 42.970 -1.149 RESID 58 (D): H 8.555 8.555 8.423 0.132 RESID 59 (L): HA 4.537 4.537 4.718 -0.181 RESID 59 (L): CB 44.310 44.310 44.609 -0.299 RESID 59 (L): H 8.395 8.395 8.209 0.186 RESID 60 (P): HA 4.418 4.418 4.521 -0.103 RESID 60 (P): CB 32.391 32.391 32.788 -0.397 RESID 61 (I): HA 3.635 3.635 3.421 0.214 RESID 61 (I): CB 37.572 37.572 37.987 -0.416 RESID 61 (I): H 8.748 8.748 8.584 0.164 RESID 62 (R): HA 3.995 3.995 4.100 -0.105 RESID 62 (R): CB 29.519 29.519 29.703 -0.184 RESID 62 (R): H 8.419 8.419 8.341 0.078 RESID 63 (Q): HA 4.027 4.027 4.195 -0.168 RESID 63 (Q): CB 28.519 28.519 28.412 0.107 RESID 63 (Q): H 7.443 7.443 7.799 -0.356 RESID 64 (L): HA 3.834 3.834 4.133 -0.298 RESID 64 (L): CB 40.786 40.786 41.833 -1.047 RESID 64 (L): H 7.261 7.261 7.265 -0.004 RESID 65 (F): CB 38.158 38.158 38.800 -0.642 RESID 65 (F): H 7.405 7.405 7.921 -0.516 RESID 66 (S): HA 4.368 4.368 4.414 -0.046 RESID 66 (S): CB 63.456 63.456 63.735 -0.279 RESID 67 (S): HA 4.801 4.801 4.965 -0.164 RESID 67 (S): CB 64.236 64.236 63.895 0.341 RESID 67 (S): H 7.679 7.679 7.794 -0.115 RESID 68 (P): HA 4.982 4.982 4.880 0.102 RESID 68 (P): CB 32.626 32.626 32.468 0.158 RESID 69 (T): HA 5.519 5.519 5.337 0.182 RESID 69 (T): CA 58.316 58.316 58.502 -0.186 RESID 69 (T): H 8.253 8.253 7.466 0.787 RESID 70 (P): HA 3.787 3.787 3.865 -0.078 RESID 70 (P): CA 65.995 65.995 65.564 0.431 RESID 70 (P): CB 32.865 32.865 31.246 1.619 RESID 71 (A): HA 4.122 4.122 3.985 0.137 RESID 71 (A): CA 55.368 55.368 55.157 0.211 RESID 71 (A): CB 18.613 18.613 18.250 0.363 RESID 71 (A): H 8.775 8.775 8.156 0.619 RESID 72 (G): H 8.186 8.186 7.695 0.491 RESID 73 (V): HA 3.565 3.565 3.694 -0.129 RESID 73 (V): CA 66.671 66.671 65.664 1.007 RESID 73 (V): CB 31.440 31.440 31.005 0.435 RESID 73 (V): H 9.142 9.142 7.789 1.353 RESID 74 (A): HA 3.772 3.772 4.002 -0.230 RESID 74 (A): CA 55.788 55.788 55.567 0.221 RESID 74 (A): CB 18.080 18.080 18.361 -0.281 RESID 74 (A): H 8.659 8.659 8.446 0.213 RESID 75 (R): HA 4.043 4.043 4.054 -0.011 RESID 75 (R): CA 59.563 59.563 58.980 0.583 RESID 75 (R): CB 30.311 30.311 29.927 0.384 RESID 75 (R): H 7.694 7.694 7.745 -0.051 RESID 76 (A): HA 4.153 4.153 4.179 -0.026 RESID 76 (A): CA 54.796 54.796 54.587 0.209 RESID 76 (A): CB 17.493 17.493 18.460 -0.967 RESID 76 (A): H 7.877 7.877 7.697 0.180 RESID 77 (L): HA 3.974 3.974 4.039 -0.065 RESID 77 (L): H 8.484 8.484 8.052 0.432 RESID 78 (A): HA 4.192 4.192 3.905 0.287 RESID 78 (A): CB 18.191 18.191 18.173 0.018 RESID 79 (A): HA 4.193 4.193 4.382 -0.189 RESID 79 (A): CA 53.313 53.313 55.046 -1.733 RESID 79 (A): CB 18.379 18.379 18.439 -0.060 RESID 79 (A): H 7.624 7.624 7.818 -0.194 RESID 80 (K): HA 4.241 4.241 4.243 -0.002 RESID 80 (K): CA 56.363 56.363 58.355 -1.992 RESID 80 (K): CB 32.340 32.340 32.441 -0.101 RESID 80 (K): H 7.759 7.759 7.689 0.070 RESID 81 (S): H 7.888 7.888 7.614 0.274 RESID 83 (S): HA 4.323 4.323 4.378 -0.055 RESID 83 (S): CA 58.644 58.644 58.337 0.307 RESID 83 (S): CB 63.434 63.434 63.524 -0.090 RESID 84 (W): HA 4.645 4.645 4.810 -0.165 RESID 84 (W): CB 29.473 29.473 30.347 -0.874 RESID 85 (S): HA 4.314 4.314 4.306 0.008 RESID 85 (S): CB 63.726 63.726 63.778 -0.052 RESID 87 (P): HA 4.323 4.323 4.439 -0.116 RESID 87 (P): CB 31.915 31.915 32.684 -0.769 RESID 88 (Q): HA 4.242 4.242 4.255 -0.013 RESID 88 (Q): CA 55.771 55.771 55.158 0.613 RESID 88 (Q): CB 29.293 29.293 29.469 -0.176 RESID 89 (F): HA 4.650 4.650 4.619 0.031 RESID 89 (F): CB 39.577 39.577 39.842 -0.265 RESID 90 (E): HA 4.241 4.241 4.395 -0.154 RESID 90 (E): CA 56.363 56.363 56.785 -0.422 RESID 90 (E): CB 30.354 30.354 30.236 0.118 N HA C CA CB H RESID 5 (K): ----- -0.149 ----- 0.055 ----- ----- RESID 6 (A): ----- 0.049 ----- ----- -0.404 0.179 RESID 7 (P): ----- -0.226 ----- ----- -0.703 ----- RESID 8 (E): ----- -0.051 ----- ----- 0.411 -0.278 RESID 9 (S): ----- 0.015 ----- ----- 0.969 0.110 RESID 10 (A): ----- 0.030 ----- ----- -0.051 -0.317 RESID 11 (T): ----- -0.174 ----- 1.149 0.054 0.045 RESID 12 (E): ----- -0.364 ----- 1.362 0.474 0.142 RESID 13 (K): ----- -0.209 ----- 1.094 -0.018 0.412 RESID 14 (V): ----- -0.106 ----- 0.865 0.072 0.393 RESID 15 (L): ----- -0.034 ----- ----- 0.634 0.393 RESID 16 (C): ----- -0.247 ----- 2.657 0.589 0.120 RESID 17 (A): ----- 0.122 ----- 0.069 -0.723 0.009 RESID 18 (L): ----- 0.085 ----- 0.339 1.740 0.764 RESID 19 (Y): ----- -0.305 ----- ----- 2.079 0.702 RESID 20 (A): ----- -0.087 ----- 0.595 -0.271 -0.310 RESID 21 (E): ----- -0.101 ----- -0.200 0.668 ----- RESID 22 (I): ----- 0.026 ----- -2.629 -1.315 0.764 RESID 23 (L): ----- -0.140 ----- 0.703 -0.556 0.850 RESID 24 (G): ----- ----- ----- 1.145 ----- 0.167 RESID 25 (V): ----- 0.151 ----- ----- 0.838 -0.073 RESID 26 (E): ----- -0.141 ----- 0.590 0.487 -0.187 RESID 27 (R): ----- -0.023 ----- ----- -0.225 0.091 RESID 28 (V): ----- -0.492 ----- 0.906 -1.127 -0.098 RESID 29 (G): ----- ----- ----- ----- ----- 0.284 RESID 30 (V): ----- -0.307 ----- 0.718 0.393 -0.506 RESID 31 (D): ----- 0.309 ----- ----- 0.058 -0.131 RESID 32 (D): ----- -0.072 ----- ----- 0.637 -0.303 RESID 33 (A): ----- -0.484 ----- -0.143 -0.374 0.154 RESID 34 (F): ----- 0.010 ----- 0.591 0.781 -0.101 RESID 36 (D): ----- -0.069 ----- ----- -0.643 ----- RESID 37 (L): ----- -0.026 ----- ----- 1.563 -0.607 RESID 38 (G): ----- ----- ----- -0.291 ----- -0.097 RESID 39 (G): ----- ----- ----- 2.334 ----- -0.082 RESID 40 (S): ----- -0.022 ----- ----- -0.033 -1.405 RESID 42 (A): ----- -0.032 ----- ----- 0.080 ----- RESID 43 (L): ----- -0.001 ----- ----- 0.063 ----- RESID 44 (A): ----- 0.220 ----- -0.195 0.093 0.352 RESID 45 (M): ----- 0.187 ----- 0.566 -0.417 -0.637 RESID 46 (R): ----- 0.130 ----- ----- -0.241 -0.367 RESID 47 (L): ----- -0.137 ----- ----- -0.077 0.114 RESID 48 (I): ----- 0.059 ----- -0.024 0.407 0.640 RESID 49 (A): ----- 0.290 ----- ----- -0.421 -0.403 RESID 50 (R): ----- 0.141 ----- ----- ----- -0.182 RESID 51 (I): ----- -0.326 ----- 1.020 0.262 0.523 RESID 52 (R): ----- -0.133 ----- 0.511 -0.185 -0.166 RESID 53 (E): ----- -0.221 ----- 0.751 0.980 0.347 RESID 54 (E): ----- 0.062 ----- ----- 0.253 0.435 RESID 55 (L): ----- 0.185 ----- ----- 0.440 0.350 RESID 56 (G): ----- ----- ----- 0.939 ----- -0.266 RESID 57 (V): ----- -0.099 ----- ----- 0.898 -0.639 RESID 58 (D): ----- -0.193 ----- ----- -1.149 0.132 RESID 59 (L): ----- -0.181 ----- ----- -0.299 0.186 RESID 60 (P): ----- -0.103 ----- ----- -0.397 ----- RESID 61 (I): ----- 0.214 ----- ----- -0.416 0.164 RESID 62 (R): ----- -0.105 ----- ----- -0.184 0.078 RESID 63 (Q): ----- -0.168 ----- ----- 0.107 -0.356 RESID 64 (L): ----- -0.298 ----- ----- -1.047 -0.004 RESID 65 (F): ----- ----- ----- ----- -0.642 -0.516 RESID 66 (S): ----- -0.046 ----- ----- -0.279 ----- RESID 67 (S): ----- -0.164 ----- ----- 0.341 -0.115 RESID 68 (P): ----- 0.102 ----- ----- 0.158 ----- RESID 69 (T): ----- 0.182 ----- -0.186 ----- 0.787 RESID 70 (P): ----- -0.078 ----- 0.431 1.619 ----- RESID 71 (A): ----- 0.137 ----- 0.211 0.363 0.619 RESID 72 (G): ----- ----- ----- ----- ----- 0.491 RESID 73 (V): ----- -0.129 ----- 1.007 0.435 1.353 RESID 74 (A): ----- -0.230 ----- 0.221 -0.281 0.213 RESID 75 (R): ----- -0.011 ----- 0.583 0.384 -0.051 RESID 76 (A): ----- -0.026 ----- 0.209 -0.967 0.180 RESID 77 (L): ----- -0.065 ----- ----- ----- 0.432 RESID 78 (A): ----- 0.287 ----- ----- 0.018 ----- RESID 79 (A): ----- -0.189 ----- -1.733 -0.060 -0.194 RESID 80 (K): ----- -0.002 ----- -1.992 -0.101 0.070 RESID 81 (S): ----- ----- ----- ----- ----- 0.274 RESID 83 (S): ----- -0.055 ----- 0.307 -0.090 ----- RESID 84 (W): ----- -0.165 ----- ----- -0.874 ----- RESID 85 (S): ----- 0.008 ----- ----- -0.052 ----- RESID 87 (P): ----- -0.116 ----- ----- -0.769 ----- RESID 88 (Q): ----- -0.013 ----- 0.613 -0.176 ----- RESID 89 (F): ----- 0.031 ----- ----- -0.265 ----- RESID 90 (E): ----- -0.154 ----- -0.422 0.118 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 85 Average Difference: 0.063 +/- 0.269 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: 1.031 ppm Count: 39 Average Difference: -0.378 +/- 0.972 ppm DATA CS_STAT_INFO CB RMS: 0.666 ppm Count: 71 Average Difference: -0.051 +/- 0.668 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 65 Average Difference: -0.087 +/- 0.444 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.414 4.414 4.717 -0.303 RESID 3 (M): H 8.447 8.447 8.188 0.259 RESID 5 (K): HA 4.253 4.253 4.511 -0.258 RESID 5 (K): CA 55.810 55.810 55.770 0.040 RESID 6 (A): HA 4.551 4.551 4.727 -0.176 RESID 6 (A): CB 17.947 17.947 20.180 -2.233 RESID 6 (A): H 8.400 8.400 8.146 0.254 RESID 7 (P): HA 4.318 4.318 4.588 -0.270 RESID 7 (P): CB 31.974 31.974 32.744 -0.770 RESID 8 (E): HA 4.366 4.366 4.492 -0.126 RESID 8 (E): CB 30.764 30.764 30.580 0.184 RESID 8 (E): H 8.738 8.738 8.981 -0.243 RESID 9 (S): HA 4.521 4.521 4.548 -0.027 RESID 9 (S): CB 65.043 65.043 64.650 0.394 RESID 9 (S): H 8.724 8.724 8.228 0.496 RESID 10 (A): HA 4.082 4.082 4.066 0.016 RESID 10 (A): CB 18.166 18.166 18.041 0.125 RESID 10 (A): H 8.547 8.547 8.839 -0.292 RESID 11 (T): HA 3.809 3.809 3.977 -0.168 RESID 11 (T): CA 66.711 66.711 65.636 1.075 RESID 11 (T): CB 68.400 68.400 68.353 0.047 RESID 11 (T): H 8.186 8.186 8.191 -0.005 RESID 12 (E): HA 3.576 3.576 3.938 -0.362 RESID 12 (E): CA 60.604 60.604 59.051 1.553 RESID 12 (E): CB 29.805 29.805 29.263 0.542 RESID 12 (E): H 8.073 8.073 7.766 0.307 RESID 13 (K): HA 3.888 3.888 4.031 -0.143 RESID 13 (K): CA 60.352 60.352 59.534 0.818 RESID 13 (K): CB 32.257 32.257 32.120 0.137 RESID 13 (K): H 8.180 8.180 7.762 0.418 RESID 14 (V): HA 3.777 3.777 3.864 -0.087 RESID 14 (V): CA 66.089 66.089 65.258 0.830 RESID 14 (V): CB 31.861 31.861 31.157 0.704 RESID 14 (V): H 7.760 7.760 7.564 0.196 RESID 15 (L): HA 3.972 3.972 4.010 -0.038 RESID 15 (L): CB 42.097 42.097 41.126 0.972 RESID 15 (L): H 8.326 8.326 7.552 0.774 RESID 16 (C): HA 3.638 3.638 3.776 -0.138 RESID 16 (C): CA 65.055 65.055 62.385 2.670 RESID 16 (C): CB 26.610 26.610 25.978 0.632 RESID 16 (C): H 8.531 8.531 8.439 0.092 RESID 17 (A): HA 4.203 4.203 4.185 0.018 RESID 17 (A): CA 55.289 55.289 55.202 0.087 RESID 17 (A): CB 17.539 17.539 18.289 -0.750 RESID 17 (A): H 7.629 7.629 7.531 0.098 RESID 18 (L): HA 4.226 4.226 4.133 0.093 RESID 18 (L): CA 57.699 57.699 57.426 0.273 RESID 18 (L): CB 42.382 42.382 40.614 1.768 RESID 18 (L): H 8.673 8.673 8.158 0.515 RESID 19 (Y): HA 3.976 3.976 4.267 -0.291 RESID 19 (Y): CB 39.575 39.575 37.200 2.375 RESID 19 (Y): H 9.180 9.180 8.617 0.563 RESID 20 (A): HA 3.885 3.885 3.965 -0.080 RESID 20 (A): CA 55.942 55.942 55.163 0.779 RESID 20 (A): CB 17.847 17.847 18.067 -0.220 RESID 20 (A): H 7.772 7.772 7.945 -0.173 RESID 21 (E): HA 3.995 3.995 4.039 -0.044 RESID 21 (E): CA 58.905 58.905 59.212 -0.307 RESID 21 (E): CB 30.342 30.342 29.796 0.546 RESID 22 (I): HA 3.917 3.917 3.967 -0.050 RESID 22 (I): CA 61.642 61.642 64.149 -2.507 RESID 22 (I): CB 37.107 37.107 38.645 -1.538 RESID 22 (I): H 8.299 8.299 7.504 0.795 RESID 23 (L): HA 4.134 4.134 4.146 -0.012 RESID 23 (L): CA 55.302 55.302 55.688 -0.386 RESID 23 (L): CB 42.218 42.218 41.780 0.438 RESID 23 (L): H 8.477 8.477 8.238 0.239 RESID 24 (G): CA 46.801 46.801 45.564 1.237 RESID 24 (G): H 7.853 7.853 8.171 -0.318 RESID 25 (V): HA 4.590 4.590 4.535 0.055 RESID 25 (V): CB 34.203 34.203 32.952 1.251 RESID 25 (V): H 7.349 7.349 7.399 -0.050 RESID 26 (E): HA 4.029 4.029 4.207 -0.178 RESID 26 (E): CA 58.870 58.870 57.897 0.973 RESID 26 (E): CB 30.613 30.613 30.152 0.461 RESID 26 (E): H 8.416 8.416 8.606 -0.190 RESID 27 (R): HA 4.464 4.464 4.457 0.007 RESID 27 (R): CB 32.007 32.007 32.180 -0.173 RESID 27 (R): H 7.729 7.729 7.656 0.073 RESID 28 (V): HA 4.077 4.077 4.526 -0.449 RESID 28 (V): CA 61.719 61.719 60.959 0.760 RESID 28 (V): CB 34.774 34.774 35.729 -0.955 RESID 28 (V): H 8.344 8.344 8.377 -0.033 RESID 29 (G): H 9.223 9.223 8.710 0.513 RESID 30 (V): HA 3.581 3.581 3.782 -0.201 RESID 30 (V): CA 64.307 64.307 63.990 0.317 RESID 30 (V): CB 31.617 31.617 31.218 0.399 RESID 30 (V): H 8.155 8.155 8.500 -0.345 RESID 31 (D): HA 5.041 5.041 4.591 0.450 RESID 31 (D): CB 41.177 41.177 40.633 0.544 RESID 31 (D): H 8.149 8.149 8.110 0.039 RESID 32 (D): HA 4.622 4.622 4.607 0.015 RESID 32 (D): CB 41.799 41.799 41.075 0.724 RESID 32 (D): H 7.289 7.289 7.649 -0.360 RESID 33 (A): HA 4.093 4.093 4.520 -0.427 RESID 33 (A): CA 51.549 51.549 51.169 0.380 RESID 33 (A): CB 19.554 19.554 19.826 -0.272 RESID 33 (A): H 8.885 8.885 8.470 0.415 RESID 34 (F): HA 3.956 3.956 3.988 -0.032 RESID 34 (F): CA 62.655 62.655 62.166 0.489 RESID 34 (F): CB 40.196 40.196 39.527 0.669 RESID 34 (F): H 8.409 8.409 8.728 -0.319 RESID 36 (D): HA 4.494 4.494 4.550 -0.056 RESID 36 (D): CB 40.185 40.185 40.853 -0.668 RESID 37 (L): HA 4.347 4.347 4.283 0.064 RESID 37 (L): CB 43.535 43.535 42.070 1.465 RESID 37 (L): H 7.059 7.059 7.571 -0.512 RESID 38 (G): CA 44.575 44.575 45.042 -0.467 RESID 38 (G): H 7.451 7.451 7.276 0.175 RESID 39 (G): CA 46.469 46.469 44.434 2.035 RESID 39 (G): H 7.624 7.624 7.852 -0.228 RESID 40 (S): HA 4.936 4.936 4.810 0.126 RESID 40 (S): CB 66.690 66.690 65.715 0.975 RESID 40 (S): H 6.796 6.796 8.247 -1.451 RESID 42 (A): HA 4.194 4.194 4.160 0.034 RESID 42 (A): CB 18.306 18.306 18.268 0.038 RESID 43 (L): HA 4.163 4.163 4.111 0.052 RESID 43 (L): CB 41.833 41.833 41.632 0.201 RESID 44 (A): HA 3.612 3.612 3.366 0.246 RESID 44 (A): CA 54.838 54.838 54.934 -0.096 RESID 44 (A): CB 18.153 18.153 18.020 0.133 RESID 44 (A): H 8.864 8.864 8.388 0.476 RESID 45 (M): HA 4.200 4.200 3.953 0.247 RESID 45 (M): CA 58.019 58.019 59.581 -1.562 RESID 45 (M): CB 31.141 31.141 32.600 -1.459 RESID 45 (M): H 7.669 7.669 8.113 -0.444 RESID 46 (R): HA 4.187 4.187 4.012 0.175 RESID 46 (R): CB 29.748 29.748 30.034 -0.286 RESID 46 (R): H 7.239 7.239 7.694 -0.455 RESID 47 (L): HA 3.914 3.914 4.115 -0.201 RESID 47 (L): CB 41.255 41.255 41.442 -0.187 RESID 47 (L): H 8.227 8.227 8.182 0.045 RESID 48 (I): HA 3.552 3.552 3.541 0.011 RESID 48 (I): CA 65.226 65.226 65.221 0.005 RESID 48 (I): CB 37.672 37.672 37.267 0.405 RESID 48 (I): H 8.534 8.534 7.632 0.902 RESID 49 (A): HA 4.199 4.199 3.991 0.208 RESID 49 (A): CB 17.884 17.884 18.370 -0.486 RESID 49 (A): H 7.620 7.620 7.734 -0.114 RESID 50 (R): HA 4.240 4.240 4.108 0.132 RESID 50 (R): H 7.973 7.973 8.237 -0.264 RESID 51 (I): HA 3.368 3.368 3.717 -0.349 RESID 51 (I): CA 66.422 66.422 65.508 0.914 RESID 51 (I): CB 37.825 37.825 37.572 0.254 RESID 51 (I): H 8.862 8.862 8.391 0.471 RESID 52 (R): HA 4.061 4.061 4.357 -0.296 RESID 52 (R): CA 59.614 59.614 58.787 0.827 RESID 52 (R): CB 29.519 29.519 29.571 -0.052 RESID 52 (R): H 7.861 7.861 8.068 -0.207 RESID 53 (E): HA 3.969 3.969 4.133 -0.164 RESID 53 (E): CA 59.311 59.311 59.114 0.197 RESID 53 (E): CB 30.277 30.277 29.433 0.844 RESID 53 (E): H 7.847 7.847 8.302 -0.455 RESID 54 (E): HA 4.338 4.338 4.255 0.083 RESID 54 (E): CB 30.642 30.642 30.611 0.031 RESID 54 (E): H 8.514 8.514 8.089 0.425 RESID 55 (L): HA 4.680 4.680 4.565 0.115 RESID 55 (L): CB 43.328 43.328 43.248 0.080 RESID 55 (L): H 8.658 8.658 8.297 0.361 RESID 56 (G): CA 46.596 46.596 45.778 0.818 RESID 56 (G): H 7.693 7.693 8.072 -0.379 RESID 57 (V): HA 4.417 4.417 4.541 -0.124 RESID 57 (V): CB 35.473 35.473 34.007 1.466 RESID 57 (V): H 6.534 6.534 7.233 -0.699 RESID 58 (D): HA 4.675 4.675 4.848 -0.173 RESID 58 (D): CB 41.821 41.821 43.435 -1.614 RESID 58 (D): H 8.555 8.555 8.483 0.072 RESID 59 (L): HA 4.537 4.537 4.767 -0.230 RESID 59 (L): CB 44.310 44.310 45.155 -0.845 RESID 59 (L): H 8.395 8.395 8.298 0.097 RESID 60 (P): HA 4.418 4.418 4.630 -0.212 RESID 60 (P): CB 32.391 32.391 33.030 -0.639 RESID 61 (I): HA 3.635 3.635 3.701 -0.066 RESID 61 (I): CB 37.572 37.572 38.245 -0.673 RESID 61 (I): H 8.748 8.748 8.658 0.090 RESID 62 (R): HA 3.995 3.995 3.876 0.119 RESID 62 (R): CB 29.519 29.519 29.653 -0.134 RESID 62 (R): H 8.419 8.419 8.304 0.115 RESID 63 (Q): HA 4.027 4.027 4.256 -0.229 RESID 63 (Q): CB 28.519 28.519 28.752 -0.233 RESID 63 (Q): H 7.443 7.443 7.814 -0.371 RESID 64 (L): HA 3.834 3.834 4.126 -0.292 RESID 64 (L): CB 40.786 40.786 42.027 -1.241 RESID 64 (L): H 7.261 7.261 7.894 -0.633 RESID 65 (F): CB 38.158 38.158 38.695 -0.537 RESID 65 (F): H 7.405 7.405 8.635 -1.230 RESID 66 (S): HA 4.368 4.368 4.663 -0.295 RESID 66 (S): CB 63.456 63.456 64.443 -0.987 RESID 67 (S): HA 4.801 4.801 4.957 -0.156 RESID 67 (S): CB 64.236 64.236 63.927 0.309 RESID 67 (S): H 7.679 7.679 7.610 0.069 RESID 68 (P): HA 4.982 4.982 4.777 0.205 RESID 68 (P): CB 32.626 32.626 31.839 0.787 RESID 69 (T): HA 5.519 5.519 5.305 0.214 RESID 69 (T): CA 58.316 58.316 58.989 -0.673 RESID 69 (T): H 8.253 8.253 7.599 0.654 RESID 70 (P): HA 3.787 3.787 3.858 -0.071 RESID 70 (P): CA 65.995 65.995 65.766 0.229 RESID 70 (P): CB 32.865 32.865 31.282 1.583 RESID 71 (A): HA 4.122 4.122 4.137 -0.015 RESID 71 (A): CA 55.368 55.368 55.032 0.336 RESID 71 (A): CB 18.613 18.613 18.252 0.361 RESID 71 (A): H 8.775 8.775 8.145 0.630 RESID 72 (G): H 8.186 8.186 7.703 0.483 RESID 73 (V): HA 3.565 3.565 3.777 -0.212 RESID 73 (V): CA 66.671 66.671 65.273 1.397 RESID 73 (V): CB 31.440 31.440 30.909 0.531 RESID 73 (V): H 9.142 9.142 8.070 1.072 RESID 74 (A): HA 3.772 3.772 3.999 -0.227 RESID 74 (A): CA 55.788 55.788 55.544 0.244 RESID 74 (A): CB 18.080 18.080 18.386 -0.306 RESID 74 (A): H 8.659 8.659 8.192 0.467 RESID 75 (R): HA 4.043 4.043 4.043 -0.000 RESID 75 (R): CA 59.563 59.563 58.937 0.626 RESID 75 (R): CB 30.311 30.311 30.031 0.280 RESID 75 (R): H 7.694 7.694 7.775 -0.081 RESID 76 (A): HA 4.153 4.153 4.092 0.061 RESID 76 (A): CA 54.796 54.796 54.917 -0.121 RESID 76 (A): CB 17.493 17.493 18.624 -1.131 RESID 76 (A): H 7.877 7.877 7.780 0.097 RESID 77 (L): HA 3.974 3.974 4.033 -0.059 RESID 77 (L): H 8.484 8.484 8.229 0.255 RESID 78 (A): HA 4.192 4.192 3.967 0.225 RESID 78 (A): CB 18.191 18.191 17.904 0.287 RESID 79 (A): HA 4.193 4.193 4.094 0.099 RESID 79 (A): CA 53.313 53.313 54.612 -1.300 RESID 79 (A): CB 18.379 18.379 18.230 0.149 RESID 79 (A): H 7.624 7.624 7.704 -0.080 RESID 80 (K): HA 4.241 4.241 4.093 0.148 RESID 80 (K): CA 56.363 56.363 58.399 -2.036 RESID 80 (K): CB 32.340 32.340 32.653 -0.313 RESID 80 (K): H 7.759 7.759 7.589 0.170 RESID 81 (S): H 7.888 7.888 7.709 0.179 RESID 83 (S): HA 4.323 4.323 4.750 -0.427 RESID 83 (S): CA 58.644 58.644 57.121 1.523 RESID 83 (S): CB 63.434 63.434 65.018 -1.584 RESID 84 (W): HA 4.645 4.645 4.709 -0.064 RESID 84 (W): CB 29.473 29.473 30.070 -0.597 RESID 85 (S): HA 4.314 4.314 4.226 0.088 RESID 85 (S): CB 63.726 63.726 63.706 0.020 RESID 87 (P): HA 4.323 4.323 4.534 -0.211 RESID 87 (P): CB 31.915 31.915 31.909 0.006 RESID 88 (Q): HA 4.242 4.242 4.574 -0.332 RESID 88 (Q): CA 55.771 55.771 54.861 0.910 RESID 88 (Q): CB 29.293 29.293 31.567 -2.274 RESID 89 (F): HA 4.650 4.650 4.816 -0.166 RESID 89 (F): CB 39.577 39.577 39.735 -0.158 RESID 90 (E): HA 4.241 4.241 3.978 0.263 RESID 90 (E): CA 56.363 56.363 57.292 -0.929 RESID 90 (E): CB 30.354 30.354 27.678 2.676 N HA C CA CB H RESID 5 (K): ----- -0.258 ----- 0.040 ----- ----- RESID 6 (A): ----- -0.176 ----- ----- -2.233 0.254 RESID 7 (P): ----- -0.270 ----- ----- -0.770 ----- RESID 8 (E): ----- -0.126 ----- ----- 0.184 -0.243 RESID 9 (S): ----- -0.027 ----- ----- 0.394 0.496 RESID 10 (A): ----- 0.016 ----- ----- 0.125 -0.292 RESID 11 (T): ----- -0.168 ----- 1.075 0.047 -0.005 RESID 12 (E): ----- -0.362 ----- 1.553 0.542 0.307 RESID 13 (K): ----- -0.143 ----- 0.818 0.137 0.418 RESID 14 (V): ----- -0.087 ----- 0.830 0.704 0.196 RESID 15 (L): ----- -0.038 ----- ----- 0.972 0.774 RESID 16 (C): ----- -0.138 ----- 2.670 0.632 0.092 RESID 17 (A): ----- 0.018 ----- 0.087 -0.750 0.098 RESID 18 (L): ----- 0.093 ----- 0.273 1.768 0.515 RESID 19 (Y): ----- -0.291 ----- ----- 2.375 0.563 RESID 20 (A): ----- -0.080 ----- 0.779 -0.220 -0.173 RESID 21 (E): ----- -0.044 ----- -0.307 0.546 ----- RESID 22 (I): ----- -0.050 ----- -2.507 -1.538 0.795 RESID 23 (L): ----- -0.012 ----- -0.386 0.438 0.239 RESID 24 (G): ----- ----- ----- 1.237 ----- -0.318 RESID 25 (V): ----- 0.055 ----- ----- 1.251 -0.050 RESID 26 (E): ----- -0.178 ----- 0.973 0.461 -0.190 RESID 27 (R): ----- 0.007 ----- ----- -0.173 0.073 RESID 28 (V): ----- -0.449 ----- 0.760 -0.955 -0.033 RESID 29 (G): ----- ----- ----- ----- ----- 0.513 RESID 30 (V): ----- -0.201 ----- 0.317 0.399 -0.345 RESID 31 (D): ----- 0.450 ----- ----- 0.544 0.039 RESID 32 (D): ----- 0.015 ----- ----- 0.724 -0.360 RESID 33 (A): ----- -0.427 ----- 0.380 -0.272 0.415 RESID 34 (F): ----- -0.032 ----- 0.489 0.669 -0.319 RESID 36 (D): ----- -0.056 ----- ----- -0.668 ----- RESID 37 (L): ----- 0.064 ----- ----- 1.465 -0.512 RESID 38 (G): ----- ----- ----- -0.467 ----- 0.175 RESID 39 (G): ----- ----- ----- 2.035 ----- -0.228 RESID 40 (S): ----- 0.126 ----- ----- 0.975 -1.451 RESID 42 (A): ----- 0.034 ----- ----- 0.038 ----- RESID 43 (L): ----- 0.052 ----- ----- 0.201 ----- RESID 44 (A): ----- 0.246 ----- -0.096 0.133 0.476 RESID 45 (M): ----- 0.247 ----- -1.562 -1.459 -0.444 RESID 46 (R): ----- 0.175 ----- ----- -0.286 -0.455 RESID 47 (L): ----- -0.201 ----- ----- -0.187 0.045 RESID 48 (I): ----- 0.011 ----- 0.005 0.405 0.902 RESID 49 (A): ----- 0.208 ----- ----- -0.486 -0.114 RESID 50 (R): ----- 0.132 ----- ----- ----- -0.264 RESID 51 (I): ----- -0.349 ----- 0.914 0.254 0.471 RESID 52 (R): ----- -0.296 ----- 0.827 -0.052 -0.207 RESID 53 (E): ----- -0.164 ----- 0.197 0.844 -0.455 RESID 54 (E): ----- 0.083 ----- ----- 0.031 0.425 RESID 55 (L): ----- 0.115 ----- ----- 0.080 0.361 RESID 56 (G): ----- ----- ----- 0.818 ----- -0.379 RESID 57 (V): ----- -0.124 ----- ----- 1.466 -0.699 RESID 58 (D): ----- -0.173 ----- ----- -1.614 0.072 RESID 59 (L): ----- -0.230 ----- ----- -0.845 0.097 RESID 60 (P): ----- -0.212 ----- ----- -0.639 ----- RESID 61 (I): ----- -0.066 ----- ----- -0.673 0.090 RESID 62 (R): ----- 0.119 ----- ----- -0.134 0.115 RESID 63 (Q): ----- -0.229 ----- ----- -0.233 -0.371 RESID 64 (L): ----- -0.292 ----- ----- -1.241 -0.633 RESID 65 (F): ----- ----- ----- ----- -0.537 -1.230 RESID 66 (S): ----- -0.295 ----- ----- -0.987 ----- RESID 67 (S): ----- -0.156 ----- ----- 0.309 0.069 RESID 68 (P): ----- 0.205 ----- ----- 0.787 ----- RESID 69 (T): ----- 0.214 ----- -0.673 ----- 0.654 RESID 70 (P): ----- -0.071 ----- 0.229 1.583 ----- RESID 71 (A): ----- -0.015 ----- 0.336 0.361 0.630 RESID 72 (G): ----- ----- ----- ----- ----- 0.483 RESID 73 (V): ----- -0.212 ----- 1.397 0.531 1.072 RESID 74 (A): ----- -0.227 ----- 0.244 -0.306 0.467 RESID 75 (R): ----- -0.000 ----- 0.626 0.280 -0.081 RESID 76 (A): ----- 0.061 ----- -0.121 -1.131 0.097 RESID 77 (L): ----- -0.059 ----- ----- ----- 0.255 RESID 78 (A): ----- 0.225 ----- ----- 0.287 ----- RESID 79 (A): ----- 0.099 ----- -1.300 0.149 -0.080 RESID 80 (K): ----- 0.148 ----- -2.036 -0.313 0.170 RESID 81 (S): ----- ----- ----- ----- ----- 0.179 RESID 83 (S): ----- -0.427 ----- 1.523 -1.584 ----- RESID 84 (W): ----- -0.064 ----- ----- -0.597 ----- RESID 85 (S): ----- 0.088 ----- ----- 0.020 ----- RESID 87 (P): ----- -0.211 ----- ----- 0.006 ----- RESID 88 (Q): ----- -0.332 ----- 0.910 -2.274 ----- RESID 89 (F): ----- -0.166 ----- ----- -0.158 ----- RESID 90 (E): ----- 0.263 ----- -0.929 2.676 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 85 Average Difference: 0.059 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.071 ppm Count: 39 Average Difference: -0.307 +/- 1.040 ppm DATA CS_STAT_INFO CB RMS: 0.928 ppm Count: 71 Average Difference: -0.035 +/- 0.934 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 65 Average Difference: -0.053 +/- 0.460 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.414 4.414 4.226 0.188 RESID 3 (M): H 8.447 8.447 8.335 0.112 RESID 5 (K): HA 4.253 4.253 3.885 0.368 RESID 5 (K): CA 55.810 55.810 56.539 -0.729 RESID 6 (A): HA 4.551 4.551 4.327 0.224 RESID 6 (A): CB 17.947 17.947 17.878 0.069 RESID 6 (A): H 8.400 8.400 8.725 -0.325 RESID 7 (P): HA 4.318 4.318 4.553 -0.235 RESID 7 (P): CB 31.974 31.974 32.694 -0.720 RESID 8 (E): HA 4.366 4.366 4.442 -0.076 RESID 8 (E): CB 30.764 30.764 31.341 -0.577 RESID 8 (E): H 8.738 8.738 8.991 -0.253 RESID 9 (S): HA 4.521 4.521 4.574 -0.053 RESID 9 (S): CB 65.043 65.043 64.656 0.387 RESID 9 (S): H 8.724 8.724 8.724 0.000 RESID 10 (A): HA 4.082 4.082 4.178 -0.096 RESID 10 (A): CB 18.166 18.166 18.272 -0.106 RESID 10 (A): H 8.547 8.547 8.727 -0.180 RESID 11 (T): HA 3.809 3.809 3.961 -0.152 RESID 11 (T): CA 66.711 66.711 66.199 0.512 RESID 11 (T): CB 68.400 68.400 68.032 0.368 RESID 11 (T): H 8.186 8.186 8.340 -0.154 RESID 12 (E): HA 3.576 3.576 3.891 -0.315 RESID 12 (E): CA 60.604 60.604 59.174 1.430 RESID 12 (E): CB 29.805 29.805 29.124 0.681 RESID 12 (E): H 8.073 8.073 7.809 0.264 RESID 13 (K): HA 3.888 3.888 4.018 -0.130 RESID 13 (K): CA 60.352 60.352 59.571 0.781 RESID 13 (K): CB 32.257 32.257 32.149 0.108 RESID 13 (K): H 8.180 8.180 7.931 0.249 RESID 14 (V): HA 3.777 3.777 3.860 -0.083 RESID 14 (V): CA 66.089 66.089 65.235 0.854 RESID 14 (V): CB 31.861 31.861 31.172 0.689 RESID 14 (V): H 7.760 7.760 7.549 0.211 RESID 15 (L): HA 3.972 3.972 4.019 -0.047 RESID 15 (L): CB 42.097 42.097 41.261 0.835 RESID 15 (L): H 8.326 8.326 7.759 0.567 RESID 16 (C): HA 3.638 3.638 3.765 -0.127 RESID 16 (C): CA 65.055 65.055 64.235 0.820 RESID 16 (C): CB 26.610 26.610 26.340 0.270 RESID 16 (C): H 8.531 8.531 8.508 0.023 RESID 17 (A): HA 4.203 4.203 4.081 0.122 RESID 17 (A): CA 55.289 55.289 55.164 0.125 RESID 17 (A): CB 17.539 17.539 18.299 -0.760 RESID 17 (A): H 7.629 7.629 7.622 0.007 RESID 18 (L): HA 4.226 4.226 4.120 0.106 RESID 18 (L): CA 57.699 57.699 58.005 -0.306 RESID 18 (L): CB 42.382 42.382 40.908 1.474 RESID 18 (L): H 8.673 8.673 8.260 0.413 RESID 19 (Y): HA 3.976 3.976 4.357 -0.381 RESID 19 (Y): CB 39.575 39.575 37.246 2.329 RESID 19 (Y): H 9.180 9.180 8.554 0.626 RESID 20 (A): HA 3.885 3.885 3.966 -0.081 RESID 20 (A): CA 55.942 55.942 55.216 0.726 RESID 20 (A): CB 17.847 17.847 18.053 -0.206 RESID 20 (A): H 7.772 7.772 8.190 -0.418 RESID 21 (E): HA 3.995 3.995 4.017 -0.022 RESID 21 (E): CA 58.905 58.905 59.141 -0.235 RESID 21 (E): CB 30.342 30.342 29.719 0.623 RESID 22 (I): HA 3.917 3.917 3.923 -0.006 RESID 22 (I): CA 61.642 61.642 63.638 -1.996 RESID 22 (I): CB 37.107 37.107 38.345 -1.238 RESID 22 (I): H 8.299 8.299 7.425 0.874 RESID 23 (L): HA 4.134 4.134 4.287 -0.153 RESID 23 (L): CA 55.302 55.302 55.026 0.276 RESID 23 (L): CB 42.218 42.218 41.815 0.403 RESID 23 (L): H 8.477 8.477 8.140 0.337 RESID 24 (G): CA 46.801 46.801 45.610 1.191 RESID 24 (G): H 7.853 7.853 8.034 -0.181 RESID 25 (V): HA 4.590 4.590 4.660 -0.070 RESID 25 (V): CB 34.203 34.203 33.866 0.337 RESID 25 (V): H 7.349 7.349 7.548 -0.199 RESID 26 (E): HA 4.029 4.029 4.358 -0.329 RESID 26 (E): CA 58.870 58.870 56.891 1.979 RESID 26 (E): CB 30.613 30.613 30.128 0.485 RESID 26 (E): H 8.416 8.416 8.519 -0.103 RESID 27 (R): HA 4.464 4.464 4.498 -0.034 RESID 27 (R): CB 32.007 32.007 32.444 -0.437 RESID 27 (R): H 7.729 7.729 7.630 0.099 RESID 28 (V): HA 4.077 4.077 4.529 -0.452 RESID 28 (V): CA 61.719 61.719 61.095 0.624 RESID 28 (V): CB 34.774 34.774 34.805 -0.031 RESID 28 (V): H 8.344 8.344 8.473 -0.129 RESID 29 (G): H 9.223 9.223 9.048 0.175 RESID 30 (V): HA 3.581 3.581 4.031 -0.450 RESID 30 (V): CA 64.307 64.307 63.709 0.598 RESID 30 (V): CB 31.617 31.617 32.331 -0.714 RESID 30 (V): H 8.155 8.155 8.529 -0.374 RESID 31 (D): HA 5.041 5.041 4.663 0.378 RESID 31 (D): CB 41.177 41.177 40.343 0.834 RESID 31 (D): H 8.149 8.149 8.312 -0.163 RESID 32 (D): HA 4.622 4.622 4.631 -0.009 RESID 32 (D): CB 41.799 41.799 41.482 0.317 RESID 32 (D): H 7.289 7.289 7.605 -0.316 RESID 33 (A): HA 4.093 4.093 4.622 -0.529 RESID 33 (A): CA 51.549 51.549 51.312 0.237 RESID 33 (A): CB 19.554 19.554 20.222 -0.668 RESID 33 (A): H 8.885 8.885 8.680 0.205 RESID 34 (F): HA 3.956 3.956 3.987 -0.031 RESID 34 (F): CA 62.655 62.655 62.086 0.569 RESID 34 (F): CB 40.196 40.196 39.270 0.926 RESID 34 (F): H 8.409 8.409 8.774 -0.365 RESID 36 (D): HA 4.494 4.494 4.291 0.203 RESID 36 (D): CB 40.185 40.185 40.723 -0.538 RESID 37 (L): HA 4.347 4.347 4.117 0.231 RESID 37 (L): CB 43.535 43.535 42.066 1.469 RESID 37 (L): H 7.059 7.059 7.774 -0.715 RESID 38 (G): CA 44.575 44.575 44.648 -0.073 RESID 38 (G): H 7.451 7.451 7.469 -0.018 RESID 39 (G): CA 46.469 46.469 44.143 2.326 RESID 39 (G): H 7.624 7.624 7.609 0.015 RESID 40 (S): HA 4.936 4.936 4.835 0.101 RESID 40 (S): CB 66.690 66.690 64.815 1.875 RESID 40 (S): H 6.796 6.796 8.175 -1.379 RESID 42 (A): HA 4.194 4.194 4.215 -0.021 RESID 42 (A): CB 18.306 18.306 18.340 -0.035 RESID 43 (L): HA 4.163 4.163 4.180 -0.017 RESID 43 (L): CB 41.833 41.833 41.462 0.371 RESID 44 (A): HA 3.612 3.612 3.489 0.123 RESID 44 (A): CA 54.838 54.838 55.101 -0.263 RESID 44 (A): CB 18.153 18.153 18.093 0.060 RESID 44 (A): H 8.864 8.864 8.350 0.514 RESID 45 (M): HA 4.200 4.200 4.048 0.152 RESID 45 (M): CA 58.019 58.019 57.885 0.134 RESID 45 (M): CB 31.141 31.141 31.918 -0.777 RESID 45 (M): H 7.669 7.669 7.980 -0.311 RESID 46 (R): HA 4.187 4.187 4.096 0.091 RESID 46 (R): CB 29.748 29.748 29.845 -0.097 RESID 46 (R): H 7.239 7.239 7.341 -0.102 RESID 47 (L): HA 3.914 3.914 4.079 -0.165 RESID 47 (L): CB 41.255 41.255 41.564 -0.309 RESID 47 (L): H 8.227 8.227 8.146 0.081 RESID 48 (I): HA 3.552 3.552 3.499 0.053 RESID 48 (I): CA 65.226 65.226 65.646 -0.420 RESID 48 (I): CB 37.672 37.672 37.238 0.434 RESID 48 (I): H 8.534 8.534 7.709 0.825 RESID 49 (A): HA 4.199 4.199 4.000 0.199 RESID 49 (A): CB 17.884 17.884 18.156 -0.272 RESID 49 (A): H 7.620 7.620 7.584 0.036 RESID 50 (R): HA 4.240 4.240 4.374 -0.134 RESID 50 (R): H 7.973 7.973 8.040 -0.067 RESID 51 (I): HA 3.368 3.368 3.715 -0.347 RESID 51 (I): CA 66.422 66.422 65.429 0.993 RESID 51 (I): CB 37.825 37.825 37.645 0.180 RESID 51 (I): H 8.862 8.862 8.579 0.283 RESID 52 (R): HA 4.061 4.061 4.206 -0.145 RESID 52 (R): CA 59.614 59.614 58.868 0.745 RESID 52 (R): CB 29.519 29.519 30.029 -0.510 RESID 52 (R): H 7.861 7.861 8.287 -0.426 RESID 53 (E): HA 3.969 3.969 4.228 -0.259 RESID 53 (E): CA 59.311 59.311 58.457 0.854 RESID 53 (E): CB 30.277 30.277 29.389 0.888 RESID 53 (E): H 7.847 7.847 7.784 0.063 RESID 54 (E): HA 4.338 4.338 4.234 0.104 RESID 54 (E): CB 30.642 30.642 30.317 0.325 RESID 54 (E): H 8.514 8.514 8.122 0.392 RESID 55 (L): HA 4.680 4.680 4.541 0.139 RESID 55 (L): CB 43.328 43.328 42.971 0.357 RESID 55 (L): H 8.658 8.658 8.268 0.390 RESID 56 (G): CA 46.596 46.596 45.708 0.888 RESID 56 (G): H 7.693 7.693 7.805 -0.112 RESID 57 (V): HA 4.417 4.417 4.509 -0.092 RESID 57 (V): CB 35.473 35.473 34.013 1.460 RESID 57 (V): H 6.534 6.534 7.187 -0.653 RESID 58 (D): HA 4.675 4.675 4.661 0.014 RESID 58 (D): CB 41.821 41.821 41.042 0.779 RESID 58 (D): H 8.555 8.555 8.617 -0.062 RESID 59 (L): HA 4.537 4.537 4.628 -0.091 RESID 59 (L): CB 44.310 44.310 43.733 0.577 RESID 59 (L): H 8.395 8.395 7.737 0.658 RESID 60 (P): HA 4.418 4.418 4.554 -0.136 RESID 60 (P): CB 32.391 32.391 33.247 -0.856 RESID 61 (I): HA 3.635 3.635 3.753 -0.118 RESID 61 (I): CB 37.572 37.572 37.590 -0.018 RESID 61 (I): H 8.748 8.748 8.755 -0.007 RESID 62 (R): HA 3.995 3.995 3.961 0.034 RESID 62 (R): CB 29.519 29.519 29.319 0.200 RESID 62 (R): H 8.419 8.419 8.444 -0.025 RESID 63 (Q): HA 4.027 4.027 4.185 -0.158 RESID 63 (Q): CB 28.519 28.519 27.967 0.552 RESID 63 (Q): H 7.443 7.443 7.643 -0.200 RESID 64 (L): HA 3.834 3.834 3.967 -0.133 RESID 64 (L): CB 40.786 40.786 41.943 -1.157 RESID 64 (L): H 7.261 7.261 7.784 -0.523 RESID 65 (F): CB 38.158 38.158 38.891 -0.733 RESID 65 (F): H 7.405 7.405 8.351 -0.946 RESID 66 (S): HA 4.368 4.368 4.511 -0.143 RESID 66 (S): CB 63.456 63.456 63.527 -0.071 RESID 67 (S): HA 4.801 4.801 4.974 -0.173 RESID 67 (S): CB 64.236 64.236 63.841 0.395 RESID 67 (S): H 7.679 7.679 7.614 0.065 RESID 68 (P): HA 4.982 4.982 4.743 0.239 RESID 68 (P): CB 32.626 32.626 32.256 0.370 RESID 69 (T): HA 5.519 5.519 5.282 0.237 RESID 69 (T): CA 58.316 58.316 59.406 -1.090 RESID 69 (T): H 8.253 8.253 7.770 0.483 RESID 70 (P): HA 3.787 3.787 4.031 -0.244 RESID 70 (P): CA 65.995 65.995 65.759 0.236 RESID 70 (P): CB 32.865 32.865 31.310 1.555 RESID 71 (A): HA 4.122 4.122 4.295 -0.173 RESID 71 (A): CA 55.368 55.368 55.057 0.311 RESID 71 (A): CB 18.613 18.613 18.178 0.435 RESID 71 (A): H 8.775 8.775 7.721 1.054 RESID 72 (G): H 8.186 8.186 7.527 0.659 RESID 73 (V): HA 3.565 3.565 3.607 -0.042 RESID 73 (V): CA 66.671 66.671 66.144 0.527 RESID 73 (V): CB 31.440 31.440 31.693 -0.253 RESID 73 (V): H 9.142 9.142 7.864 1.278 RESID 74 (A): HA 3.772 3.772 4.014 -0.242 RESID 74 (A): CA 55.788 55.788 55.467 0.321 RESID 74 (A): CB 18.080 18.080 18.255 -0.175 RESID 74 (A): H 8.659 8.659 8.398 0.261 RESID 75 (R): HA 4.043 4.043 4.047 -0.004 RESID 75 (R): CA 59.563 59.563 58.822 0.742 RESID 75 (R): CB 30.311 30.311 29.858 0.454 RESID 75 (R): H 7.694 7.694 7.927 -0.233 RESID 76 (A): HA 4.153 4.153 4.098 0.055 RESID 76 (A): CA 54.796 54.796 54.411 0.385 RESID 76 (A): CB 17.493 17.493 18.532 -1.039 RESID 76 (A): H 7.877 7.877 7.481 0.396 RESID 77 (L): HA 3.974 3.974 3.970 0.004 RESID 77 (L): H 8.484 8.484 8.069 0.415 RESID 78 (A): HA 4.192 4.192 4.075 0.117 RESID 78 (A): CB 18.191 18.191 17.958 0.233 RESID 79 (A): HA 4.193 4.193 4.062 0.131 RESID 79 (A): CA 53.313 53.313 54.775 -1.462 RESID 79 (A): CB 18.379 18.379 18.230 0.149 RESID 79 (A): H 7.624 7.624 7.469 0.155 RESID 80 (K): HA 4.241 4.241 4.218 0.023 RESID 80 (K): CA 56.363 56.363 58.550 -2.187 RESID 80 (K): CB 32.340 32.340 31.985 0.355 RESID 80 (K): H 7.759 7.759 7.713 0.046 RESID 81 (S): H 7.888 7.888 7.840 0.048 RESID 83 (S): HA 4.323 4.323 4.731 -0.408 RESID 83 (S): CA 58.644 58.644 57.097 1.547 RESID 83 (S): CB 63.434 63.434 64.230 -0.796 RESID 84 (W): HA 4.645 4.645 4.772 -0.127 RESID 84 (W): CB 29.473 29.473 30.527 -1.054 RESID 85 (S): HA 4.314 4.314 4.177 0.137 RESID 85 (S): CB 63.726 63.726 63.081 0.645 RESID 87 (P): HA 4.323 4.323 4.522 -0.199 RESID 87 (P): CB 31.915 31.915 32.557 -0.642 RESID 88 (Q): HA 4.242 4.242 4.496 -0.254 RESID 88 (Q): CA 55.771 55.771 55.000 0.771 RESID 88 (Q): CB 29.293 29.293 30.833 -1.540 RESID 89 (F): HA 4.650 4.650 5.082 -0.432 RESID 89 (F): CB 39.577 39.577 41.744 -2.167 RESID 90 (E): HA 4.241 4.241 4.922 -0.681 RESID 90 (E): CA 56.363 56.363 55.270 1.093 RESID 90 (E): CB 30.354 30.354 33.760 -3.406 N HA C CA CB H RESID 5 (K): ----- 0.368 ----- -0.729 ----- ----- RESID 6 (A): ----- 0.224 ----- ----- 0.069 -0.325 RESID 7 (P): ----- -0.235 ----- ----- -0.720 ----- RESID 8 (E): ----- -0.076 ----- ----- -0.577 -0.253 RESID 9 (S): ----- -0.053 ----- ----- 0.387 0.000 RESID 10 (A): ----- -0.096 ----- ----- -0.106 -0.180 RESID 11 (T): ----- -0.152 ----- 0.512 0.368 -0.154 RESID 12 (E): ----- -0.315 ----- 1.430 0.681 0.264 RESID 13 (K): ----- -0.130 ----- 0.781 0.108 0.249 RESID 14 (V): ----- -0.083 ----- 0.854 0.689 0.211 RESID 15 (L): ----- -0.047 ----- ----- 0.835 0.567 RESID 16 (C): ----- -0.127 ----- 0.820 0.270 0.023 RESID 17 (A): ----- 0.122 ----- 0.125 -0.760 0.007 RESID 18 (L): ----- 0.106 ----- -0.306 1.474 0.413 RESID 19 (Y): ----- -0.381 ----- ----- 2.329 0.626 RESID 20 (A): ----- -0.081 ----- 0.726 -0.206 -0.418 RESID 21 (E): ----- -0.022 ----- -0.235 0.623 ----- RESID 22 (I): ----- -0.006 ----- -1.996 -1.238 0.874 RESID 23 (L): ----- -0.153 ----- 0.276 0.403 0.337 RESID 24 (G): ----- ----- ----- 1.191 ----- -0.181 RESID 25 (V): ----- -0.070 ----- ----- 0.337 -0.199 RESID 26 (E): ----- -0.329 ----- 1.979 0.485 -0.103 RESID 27 (R): ----- -0.034 ----- ----- -0.437 0.099 RESID 28 (V): ----- -0.452 ----- 0.624 -0.031 -0.129 RESID 29 (G): ----- ----- ----- ----- ----- 0.175 RESID 30 (V): ----- -0.450 ----- 0.598 -0.714 -0.374 RESID 31 (D): ----- 0.378 ----- ----- 0.834 -0.163 RESID 32 (D): ----- -0.009 ----- ----- 0.317 -0.316 RESID 33 (A): ----- -0.529 ----- 0.237 -0.668 0.205 RESID 34 (F): ----- -0.031 ----- 0.569 0.926 -0.365 RESID 36 (D): ----- 0.203 ----- ----- -0.538 ----- RESID 37 (L): ----- 0.231 ----- ----- 1.469 -0.715 RESID 38 (G): ----- ----- ----- -0.073 ----- -0.018 RESID 39 (G): ----- ----- ----- 2.326 ----- 0.015 RESID 40 (S): ----- 0.101 ----- ----- 1.875 -1.379 RESID 42 (A): ----- -0.021 ----- ----- -0.035 ----- RESID 43 (L): ----- -0.017 ----- ----- 0.371 ----- RESID 44 (A): ----- 0.123 ----- -0.263 0.060 0.514 RESID 45 (M): ----- 0.152 ----- 0.134 -0.777 -0.311 RESID 46 (R): ----- 0.091 ----- ----- -0.097 -0.102 RESID 47 (L): ----- -0.165 ----- ----- -0.309 0.081 RESID 48 (I): ----- 0.053 ----- -0.420 0.434 0.825 RESID 49 (A): ----- 0.199 ----- ----- -0.272 0.036 RESID 50 (R): ----- -0.134 ----- ----- ----- -0.067 RESID 51 (I): ----- -0.347 ----- 0.993 0.180 0.283 RESID 52 (R): ----- -0.145 ----- 0.745 -0.510 -0.426 RESID 53 (E): ----- -0.259 ----- 0.854 0.888 0.063 RESID 54 (E): ----- 0.104 ----- ----- 0.325 0.392 RESID 55 (L): ----- 0.139 ----- ----- 0.357 0.390 RESID 56 (G): ----- ----- ----- 0.888 ----- -0.112 RESID 57 (V): ----- -0.092 ----- ----- 1.460 -0.653 RESID 58 (D): ----- 0.014 ----- ----- 0.779 -0.062 RESID 59 (L): ----- -0.091 ----- ----- 0.577 0.658 RESID 60 (P): ----- -0.136 ----- ----- -0.856 ----- RESID 61 (I): ----- -0.118 ----- ----- -0.018 -0.007 RESID 62 (R): ----- 0.034 ----- ----- 0.200 -0.025 RESID 63 (Q): ----- -0.158 ----- ----- 0.552 -0.200 RESID 64 (L): ----- -0.133 ----- ----- -1.157 -0.523 RESID 65 (F): ----- ----- ----- ----- -0.733 -0.946 RESID 66 (S): ----- -0.143 ----- ----- -0.071 ----- RESID 67 (S): ----- -0.173 ----- ----- 0.395 0.065 RESID 68 (P): ----- 0.239 ----- ----- 0.370 ----- RESID 69 (T): ----- 0.237 ----- -1.090 ----- 0.483 RESID 70 (P): ----- -0.244 ----- 0.236 1.555 ----- RESID 71 (A): ----- -0.173 ----- 0.311 0.435 1.054 RESID 72 (G): ----- ----- ----- ----- ----- 0.659 RESID 73 (V): ----- -0.042 ----- 0.527 -0.253 1.278 RESID 74 (A): ----- -0.242 ----- 0.321 -0.175 0.261 RESID 75 (R): ----- -0.004 ----- 0.742 0.454 -0.233 RESID 76 (A): ----- 0.055 ----- 0.385 -1.039 0.396 RESID 77 (L): ----- 0.004 ----- ----- ----- 0.415 RESID 78 (A): ----- 0.117 ----- ----- 0.233 ----- RESID 79 (A): ----- 0.131 ----- -1.462 0.149 0.155 RESID 80 (K): ----- 0.023 ----- -2.187 0.355 0.046 RESID 81 (S): ----- ----- ----- ----- ----- 0.048 RESID 83 (S): ----- -0.408 ----- 1.547 -0.796 ----- RESID 84 (W): ----- -0.127 ----- ----- -1.054 ----- RESID 85 (S): ----- 0.137 ----- ----- 0.645 ----- RESID 87 (P): ----- -0.199 ----- ----- -0.642 ----- RESID 88 (Q): ----- -0.254 ----- 0.771 -1.540 ----- RESID 89 (F): ----- -0.432 ----- ----- -2.167 ----- RESID 90 (E): ----- -0.681 ----- 1.093 -3.406 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 85 Average Difference: 0.055 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.991 ppm Count: 39 Average Difference: -0.355 +/- 0.938 ppm DATA CS_STAT_INFO CB RMS: 0.892 ppm Count: 71 Average Difference: -0.047 +/- 0.897 ppm DATA CS_STAT_INFO HN RMS: 0.447 ppm Count: 65 Average Difference: -0.051 +/- 0.447 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.414 4.414 5.067 -0.653 RESID 3 (M): H 8.447 8.447 8.608 -0.161 RESID 5 (K): HA 4.253 4.253 4.563 -0.310 RESID 5 (K): CA 55.810 55.810 55.494 0.316 RESID 6 (A): HA 4.551 4.551 4.666 -0.115 RESID 6 (A): CB 17.947 17.947 19.844 -1.897 RESID 6 (A): H 8.400 8.400 8.354 0.046 RESID 7 (P): HA 4.318 4.318 4.624 -0.306 RESID 7 (P): CB 31.974 31.974 32.804 -0.830 RESID 8 (E): HA 4.366 4.366 4.405 -0.039 RESID 8 (E): CB 30.764 30.764 30.799 -0.035 RESID 8 (E): H 8.738 8.738 9.015 -0.277 RESID 9 (S): HA 4.521 4.521 4.539 -0.018 RESID 9 (S): CB 65.043 65.043 63.908 1.135 RESID 9 (S): H 8.724 8.724 8.816 -0.092 RESID 10 (A): HA 4.082 4.082 4.176 -0.094 RESID 10 (A): CB 18.166 18.166 18.741 -0.575 RESID 10 (A): H 8.547 8.547 9.058 -0.511 RESID 11 (T): HA 3.809 3.809 3.945 -0.136 RESID 11 (T): CA 66.711 66.711 66.075 0.636 RESID 11 (T): CB 68.400 68.400 68.671 -0.271 RESID 11 (T): H 8.186 8.186 7.639 0.547 RESID 12 (E): HA 3.576 3.576 3.919 -0.343 RESID 12 (E): CA 60.604 60.604 59.095 1.509 RESID 12 (E): CB 29.805 29.805 29.251 0.554 RESID 12 (E): H 8.073 8.073 7.826 0.247 RESID 13 (K): HA 3.888 3.888 4.016 -0.128 RESID 13 (K): CA 60.352 60.352 59.506 0.846 RESID 13 (K): CB 32.257 32.257 32.083 0.174 RESID 13 (K): H 8.180 8.180 7.588 0.592 RESID 14 (V): HA 3.777 3.777 3.855 -0.078 RESID 14 (V): CA 66.089 66.089 65.273 0.816 RESID 14 (V): CB 31.861 31.861 31.615 0.246 RESID 14 (V): H 7.760 7.760 7.549 0.211 RESID 15 (L): HA 3.972 3.972 4.026 -0.054 RESID 15 (L): CB 42.097 42.097 41.322 0.775 RESID 15 (L): H 8.326 8.326 7.388 0.938 RESID 16 (C): HA 3.638 3.638 3.781 -0.143 RESID 16 (C): CA 65.055 65.055 64.447 0.608 RESID 16 (C): CB 26.610 26.610 26.305 0.305 RESID 16 (C): H 8.531 8.531 8.543 -0.012 RESID 17 (A): HA 4.203 4.203 4.035 0.168 RESID 17 (A): CA 55.289 55.289 55.261 0.028 RESID 17 (A): CB 17.539 17.539 18.279 -0.740 RESID 17 (A): H 7.629 7.629 7.765 -0.136 RESID 18 (L): HA 4.226 4.226 4.145 0.081 RESID 18 (L): CA 57.699 57.699 57.293 0.406 RESID 18 (L): CB 42.382 42.382 40.560 1.822 RESID 18 (L): H 8.673 8.673 8.178 0.495 RESID 19 (Y): HA 3.976 3.976 4.257 -0.281 RESID 19 (Y): CB 39.575 39.575 37.359 2.216 RESID 19 (Y): H 9.180 9.180 8.713 0.467 RESID 20 (A): HA 3.885 3.885 3.981 -0.096 RESID 20 (A): CA 55.942 55.942 55.276 0.666 RESID 20 (A): CB 17.847 17.847 18.165 -0.318 RESID 20 (A): H 7.772 7.772 8.357 -0.585 RESID 21 (E): HA 3.995 3.995 4.093 -0.098 RESID 21 (E): CA 58.905 58.905 59.201 -0.296 RESID 21 (E): CB 30.342 30.342 29.669 0.673 RESID 22 (I): HA 3.917 3.917 3.932 -0.015 RESID 22 (I): CA 61.642 61.642 63.929 -2.287 RESID 22 (I): CB 37.107 37.107 38.595 -1.488 RESID 22 (I): H 8.299 8.299 7.601 0.698 RESID 23 (L): HA 4.134 4.134 4.286 -0.152 RESID 23 (L): CA 55.302 55.302 55.256 0.046 RESID 23 (L): CB 42.218 42.218 42.032 0.186 RESID 23 (L): H 8.477 8.477 8.056 0.421 RESID 24 (G): CA 46.801 46.801 45.526 1.275 RESID 24 (G): H 7.853 7.853 8.231 -0.378 RESID 25 (V): HA 4.590 4.590 4.497 0.093 RESID 25 (V): CB 34.203 34.203 32.909 1.294 RESID 25 (V): H 7.349 7.349 7.408 -0.059 RESID 26 (E): HA 4.029 4.029 4.209 -0.180 RESID 26 (E): CA 58.870 58.870 57.885 0.986 RESID 26 (E): CB 30.613 30.613 30.150 0.463 RESID 26 (E): H 8.416 8.416 8.598 -0.182 RESID 27 (R): HA 4.464 4.464 4.556 -0.092 RESID 27 (R): CB 32.007 32.007 32.720 -0.713 RESID 27 (R): H 7.729 7.729 7.642 0.087 RESID 28 (V): HA 4.077 4.077 4.376 -0.299 RESID 28 (V): CA 61.719 61.719 61.182 0.537 RESID 28 (V): CB 34.774 34.774 35.085 -0.311 RESID 28 (V): H 8.344 8.344 8.435 -0.091 RESID 29 (G): H 9.223 9.223 9.283 -0.060 RESID 30 (V): HA 3.581 3.581 3.889 -0.308 RESID 30 (V): CA 64.307 64.307 63.474 0.833 RESID 30 (V): CB 31.617 31.617 31.921 -0.304 RESID 30 (V): H 8.155 8.155 8.576 -0.421 RESID 31 (D): HA 5.041 5.041 4.649 0.392 RESID 31 (D): CB 41.177 41.177 41.163 0.014 RESID 31 (D): H 8.149 8.149 8.220 -0.071 RESID 32 (D): HA 4.622 4.622 4.603 0.019 RESID 32 (D): CB 41.799 41.799 41.329 0.470 RESID 32 (D): H 7.289 7.289 7.449 -0.160 RESID 33 (A): HA 4.093 4.093 4.507 -0.414 RESID 33 (A): CA 51.549 51.549 50.954 0.595 RESID 33 (A): CB 19.554 19.554 20.266 -0.712 RESID 33 (A): H 8.885 8.885 8.294 0.591 RESID 34 (F): HA 3.956 3.956 3.998 -0.042 RESID 34 (F): CA 62.655 62.655 62.005 0.650 RESID 34 (F): CB 40.196 40.196 39.355 0.841 RESID 34 (F): H 8.409 8.409 8.292 0.117 RESID 36 (D): HA 4.494 4.494 4.504 -0.010 RESID 36 (D): CB 40.185 40.185 40.246 -0.061 RESID 37 (L): HA 4.347 4.347 4.238 0.109 RESID 37 (L): CB 43.535 43.535 41.840 1.696 RESID 37 (L): H 7.059 7.059 7.597 -0.538 RESID 38 (G): CA 44.575 44.575 45.161 -0.586 RESID 38 (G): H 7.451 7.451 7.660 -0.209 RESID 39 (G): CA 46.469 46.469 44.209 2.260 RESID 39 (G): H 7.624 7.624 7.682 -0.058 RESID 40 (S): HA 4.936 4.936 4.942 -0.006 RESID 40 (S): CB 66.690 66.690 65.015 1.675 RESID 40 (S): H 6.796 6.796 8.221 -1.425 RESID 42 (A): HA 4.194 4.194 4.186 0.008 RESID 42 (A): CB 18.306 18.306 18.227 0.079 RESID 43 (L): HA 4.163 4.163 4.132 0.031 RESID 43 (L): CB 41.833 41.833 41.480 0.353 RESID 44 (A): HA 3.612 3.612 3.374 0.238 RESID 44 (A): CA 54.838 54.838 54.922 -0.084 RESID 44 (A): CB 18.153 18.153 18.013 0.140 RESID 44 (A): H 8.864 8.864 8.296 0.568 RESID 45 (M): HA 4.200 4.200 4.067 0.133 RESID 45 (M): CA 58.019 58.019 57.321 0.698 RESID 45 (M): CB 31.141 31.141 31.619 -0.478 RESID 45 (M): H 7.669 7.669 7.817 -0.148 RESID 46 (R): HA 4.187 4.187 4.117 0.070 RESID 46 (R): CB 29.748 29.748 29.474 0.274 RESID 46 (R): H 7.239 7.239 7.624 -0.385 RESID 47 (L): HA 3.914 3.914 4.050 -0.136 RESID 47 (L): CB 41.255 41.255 41.385 -0.130 RESID 47 (L): H 8.227 8.227 8.106 0.121 RESID 48 (I): HA 3.552 3.552 3.533 0.019 RESID 48 (I): CA 65.226 65.226 64.892 0.334 RESID 48 (I): CB 37.672 37.672 37.149 0.523 RESID 48 (I): H 8.534 8.534 7.228 1.306 RESID 49 (A): HA 4.199 4.199 3.938 0.261 RESID 49 (A): CB 17.884 17.884 18.359 -0.475 RESID 49 (A): H 7.620 7.620 7.523 0.097 RESID 50 (R): HA 4.240 4.240 4.088 0.152 RESID 50 (R): H 7.973 7.973 8.070 -0.097 RESID 51 (I): HA 3.368 3.368 3.712 -0.344 RESID 51 (I): CA 66.422 66.422 65.338 1.084 RESID 51 (I): CB 37.825 37.825 37.469 0.356 RESID 51 (I): H 8.862 8.862 8.415 0.447 RESID 52 (R): HA 4.061 4.061 4.097 -0.036 RESID 52 (R): CA 59.614 59.614 59.358 0.256 RESID 52 (R): CB 29.519 29.519 29.776 -0.257 RESID 52 (R): H 7.861 7.861 7.995 -0.134 RESID 53 (E): HA 3.969 3.969 4.176 -0.207 RESID 53 (E): CA 59.311 59.311 58.613 0.698 RESID 53 (E): CB 30.277 30.277 29.236 1.041 RESID 53 (E): H 7.847 7.847 7.671 0.176 RESID 54 (E): HA 4.338 4.338 4.211 0.127 RESID 54 (E): CB 30.642 30.642 30.496 0.146 RESID 54 (E): H 8.514 8.514 7.809 0.705 RESID 55 (L): HA 4.680 4.680 4.565 0.115 RESID 55 (L): CB 43.328 43.328 43.090 0.238 RESID 55 (L): H 8.658 8.658 8.463 0.195 RESID 56 (G): CA 46.596 46.596 45.864 0.732 RESID 56 (G): H 7.693 7.693 7.971 -0.278 RESID 57 (V): HA 4.417 4.417 4.515 -0.098 RESID 57 (V): CB 35.473 35.473 34.701 0.772 RESID 57 (V): H 6.534 6.534 7.235 -0.701 RESID 58 (D): HA 4.675 4.675 4.731 -0.056 RESID 58 (D): CB 41.821 41.821 43.307 -1.486 RESID 58 (D): H 8.555 8.555 8.363 0.192 RESID 59 (L): HA 4.537 4.537 4.622 -0.085 RESID 59 (L): CB 44.310 44.310 44.872 -0.562 RESID 59 (L): H 8.395 8.395 8.290 0.105 RESID 60 (P): HA 4.418 4.418 4.514 -0.096 RESID 60 (P): CB 32.391 32.391 32.926 -0.535 RESID 61 (I): HA 3.635 3.635 3.464 0.171 RESID 61 (I): CB 37.572 37.572 38.215 -0.643 RESID 61 (I): H 8.748 8.748 8.644 0.104 RESID 62 (R): HA 3.995 3.995 4.148 -0.153 RESID 62 (R): CB 29.519 29.519 29.736 -0.218 RESID 62 (R): H 8.419 8.419 8.478 -0.059 RESID 63 (Q): HA 4.027 4.027 4.157 -0.130 RESID 63 (Q): CB 28.519 28.519 28.623 -0.104 RESID 63 (Q): H 7.443 7.443 7.776 -0.333 RESID 64 (L): HA 3.834 3.834 3.969 -0.135 RESID 64 (L): CB 40.786 40.786 41.880 -1.094 RESID 64 (L): H 7.261 7.261 7.364 -0.103 RESID 65 (F): CB 38.158 38.158 38.647 -0.489 RESID 65 (F): H 7.405 7.405 8.149 -0.744 RESID 66 (S): HA 4.368 4.368 4.558 -0.190 RESID 66 (S): CB 63.456 63.456 63.586 -0.130 RESID 67 (S): HA 4.801 4.801 4.870 -0.069 RESID 67 (S): CB 64.236 64.236 64.219 0.017 RESID 67 (S): H 7.679 7.679 7.492 0.186 RESID 68 (P): HA 4.982 4.982 4.627 0.355 RESID 68 (P): CB 32.626 32.626 31.952 0.674 RESID 69 (T): HA 5.519 5.519 5.236 0.283 RESID 69 (T): CA 58.316 58.316 59.465 -1.149 RESID 69 (T): H 8.253 8.253 7.760 0.493 RESID 70 (P): HA 3.787 3.787 3.962 -0.175 RESID 70 (P): CA 65.995 65.995 65.731 0.264 RESID 70 (P): CB 32.865 32.865 31.269 1.596 RESID 71 (A): HA 4.122 4.122 4.066 0.056 RESID 71 (A): CA 55.368 55.368 55.094 0.274 RESID 71 (A): CB 18.613 18.613 18.189 0.424 RESID 71 (A): H 8.775 8.775 7.650 1.125 RESID 72 (G): H 8.186 8.186 7.516 0.670 RESID 73 (V): HA 3.565 3.565 3.551 0.014 RESID 73 (V): CA 66.671 66.671 66.424 0.247 RESID 73 (V): CB 31.440 31.440 31.607 -0.167 RESID 73 (V): H 9.142 9.142 7.872 1.270 RESID 74 (A): HA 3.772 3.772 3.940 -0.168 RESID 74 (A): CA 55.788 55.788 55.679 0.109 RESID 74 (A): CB 18.080 18.080 18.482 -0.402 RESID 74 (A): H 8.659 8.659 8.410 0.249 RESID 75 (R): HA 4.043 4.043 4.012 0.031 RESID 75 (R): CA 59.563 59.563 59.015 0.548 RESID 75 (R): CB 30.311 30.311 29.959 0.352 RESID 75 (R): H 7.694 7.694 7.764 -0.070 RESID 76 (A): HA 4.153 4.153 4.044 0.109 RESID 76 (A): CA 54.796 54.796 54.898 -0.101 RESID 76 (A): CB 17.493 17.493 18.645 -1.152 RESID 76 (A): H 7.877 7.877 7.714 0.163 RESID 77 (L): HA 3.974 3.974 3.972 0.002 RESID 77 (L): H 8.484 8.484 8.358 0.126 RESID 78 (A): HA 4.192 4.192 3.857 0.335 RESID 78 (A): CB 18.191 18.191 18.073 0.118 RESID 79 (A): HA 4.193 4.193 4.032 0.161 RESID 79 (A): CA 53.313 53.313 55.026 -1.713 RESID 79 (A): CB 18.379 18.379 18.502 -0.123 RESID 79 (A): H 7.624 7.624 7.771 -0.147 RESID 80 (K): HA 4.241 4.241 4.045 0.196 RESID 80 (K): CA 56.363 56.363 58.279 -1.915 RESID 80 (K): CB 32.340 32.340 32.433 -0.093 RESID 80 (K): H 7.759 7.759 7.614 0.145 RESID 81 (S): H 7.888 7.888 7.857 0.031 RESID 83 (S): HA 4.323 4.323 4.360 -0.037 RESID 83 (S): CA 58.644 58.644 58.034 0.610 RESID 83 (S): CB 63.434 63.434 63.547 -0.113 RESID 84 (W): HA 4.645 4.645 4.533 0.112 RESID 84 (W): CB 29.473 29.473 29.100 0.373 RESID 85 (S): HA 4.314 4.314 4.130 0.184 RESID 85 (S): CB 63.726 63.726 63.400 0.326 RESID 87 (P): HA 4.323 4.323 4.391 -0.068 RESID 87 (P): CB 31.915 31.915 32.944 -1.029 RESID 88 (Q): HA 4.242 4.242 4.407 -0.165 RESID 88 (Q): CA 55.771 55.771 55.563 0.208 RESID 88 (Q): CB 29.293 29.293 29.645 -0.352 RESID 89 (F): HA 4.650 4.650 4.479 0.171 RESID 89 (F): CB 39.577 39.577 39.039 0.538 RESID 90 (E): HA 4.241 4.241 4.142 0.099 RESID 90 (E): CA 56.363 56.363 56.394 -0.031 RESID 90 (E): CB 30.354 30.354 29.982 0.372 N HA C CA CB H RESID 5 (K): ----- -0.310 ----- 0.316 ----- ----- RESID 6 (A): ----- -0.115 ----- ----- -1.897 0.046 RESID 7 (P): ----- -0.306 ----- ----- -0.830 ----- RESID 8 (E): ----- -0.039 ----- ----- -0.035 -0.277 RESID 9 (S): ----- -0.018 ----- ----- 1.135 -0.092 RESID 10 (A): ----- -0.094 ----- ----- -0.575 -0.511 RESID 11 (T): ----- -0.136 ----- 0.636 -0.271 0.547 RESID 12 (E): ----- -0.343 ----- 1.509 0.554 0.247 RESID 13 (K): ----- -0.128 ----- 0.846 0.174 0.592 RESID 14 (V): ----- -0.078 ----- 0.816 0.246 0.211 RESID 15 (L): ----- -0.054 ----- ----- 0.775 0.938 RESID 16 (C): ----- -0.143 ----- 0.608 0.305 -0.012 RESID 17 (A): ----- 0.168 ----- 0.028 -0.740 -0.136 RESID 18 (L): ----- 0.081 ----- 0.406 1.822 0.495 RESID 19 (Y): ----- -0.281 ----- ----- 2.216 0.467 RESID 20 (A): ----- -0.096 ----- 0.666 -0.318 -0.585 RESID 21 (E): ----- -0.098 ----- -0.296 0.673 ----- RESID 22 (I): ----- -0.015 ----- -2.287 -1.488 0.698 RESID 23 (L): ----- -0.152 ----- 0.046 0.186 0.421 RESID 24 (G): ----- ----- ----- 1.275 ----- -0.378 RESID 25 (V): ----- 0.093 ----- ----- 1.294 -0.059 RESID 26 (E): ----- -0.180 ----- 0.986 0.463 -0.182 RESID 27 (R): ----- -0.092 ----- ----- -0.713 0.087 RESID 28 (V): ----- -0.299 ----- 0.537 -0.311 -0.091 RESID 29 (G): ----- ----- ----- ----- ----- -0.060 RESID 30 (V): ----- -0.308 ----- 0.833 -0.304 -0.421 RESID 31 (D): ----- 0.392 ----- ----- 0.014 -0.071 RESID 32 (D): ----- 0.019 ----- ----- 0.470 -0.160 RESID 33 (A): ----- -0.414 ----- 0.595 -0.712 0.591 RESID 34 (F): ----- -0.042 ----- 0.650 0.841 0.117 RESID 36 (D): ----- -0.010 ----- ----- -0.061 ----- RESID 37 (L): ----- 0.109 ----- ----- 1.696 -0.538 RESID 38 (G): ----- ----- ----- -0.586 ----- -0.209 RESID 39 (G): ----- ----- ----- 2.260 ----- -0.058 RESID 40 (S): ----- -0.006 ----- ----- 1.675 -1.425 RESID 42 (A): ----- 0.008 ----- ----- 0.079 ----- RESID 43 (L): ----- 0.031 ----- ----- 0.353 ----- RESID 44 (A): ----- 0.238 ----- -0.084 0.140 0.568 RESID 45 (M): ----- 0.133 ----- 0.698 -0.478 -0.148 RESID 46 (R): ----- 0.070 ----- ----- 0.274 -0.385 RESID 47 (L): ----- -0.136 ----- ----- -0.130 0.121 RESID 48 (I): ----- 0.019 ----- 0.334 0.523 1.306 RESID 49 (A): ----- 0.261 ----- ----- -0.475 0.097 RESID 50 (R): ----- 0.152 ----- ----- ----- -0.097 RESID 51 (I): ----- -0.344 ----- 1.084 0.356 0.447 RESID 52 (R): ----- -0.036 ----- 0.256 -0.257 -0.134 RESID 53 (E): ----- -0.207 ----- 0.698 1.041 0.176 RESID 54 (E): ----- 0.127 ----- ----- 0.146 0.705 RESID 55 (L): ----- 0.115 ----- ----- 0.238 0.195 RESID 56 (G): ----- ----- ----- 0.732 ----- -0.278 RESID 57 (V): ----- -0.098 ----- ----- 0.772 -0.701 RESID 58 (D): ----- -0.056 ----- ----- -1.486 0.192 RESID 59 (L): ----- -0.085 ----- ----- -0.562 0.105 RESID 60 (P): ----- -0.096 ----- ----- -0.535 ----- RESID 61 (I): ----- 0.171 ----- ----- -0.643 0.104 RESID 62 (R): ----- -0.153 ----- ----- -0.218 -0.059 RESID 63 (Q): ----- -0.130 ----- ----- -0.104 -0.333 RESID 64 (L): ----- -0.135 ----- ----- -1.094 -0.103 RESID 65 (F): ----- ----- ----- ----- -0.489 -0.744 RESID 66 (S): ----- -0.190 ----- ----- -0.130 ----- RESID 67 (S): ----- -0.069 ----- ----- 0.017 0.186 RESID 68 (P): ----- 0.355 ----- ----- 0.674 ----- RESID 69 (T): ----- 0.283 ----- -1.149 ----- 0.493 RESID 70 (P): ----- -0.175 ----- 0.264 1.596 ----- RESID 71 (A): ----- 0.056 ----- 0.274 0.424 1.125 RESID 72 (G): ----- ----- ----- ----- ----- 0.670 RESID 73 (V): ----- 0.014 ----- 0.247 -0.167 1.270 RESID 74 (A): ----- -0.168 ----- 0.109 -0.402 0.249 RESID 75 (R): ----- 0.031 ----- 0.548 0.352 -0.070 RESID 76 (A): ----- 0.109 ----- -0.101 -1.152 0.163 RESID 77 (L): ----- 0.002 ----- ----- ----- 0.126 RESID 78 (A): ----- 0.335 ----- ----- 0.118 ----- RESID 79 (A): ----- 0.161 ----- -1.713 -0.123 -0.147 RESID 80 (K): ----- 0.196 ----- -1.915 -0.093 0.145 RESID 81 (S): ----- ----- ----- ----- ----- 0.031 RESID 83 (S): ----- -0.037 ----- 0.610 -0.113 ----- RESID 84 (W): ----- 0.112 ----- ----- 0.373 ----- RESID 85 (S): ----- 0.184 ----- ----- 0.326 ----- RESID 87 (P): ----- -0.068 ----- ----- -1.029 ----- RESID 88 (Q): ----- -0.165 ----- 0.208 -0.352 ----- RESID 89 (F): ----- 0.171 ----- ----- 0.538 ----- RESID 90 (E): ----- 0.099 ----- -0.031 0.372 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 85 Average Difference: 0.037 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.906 ppm Count: 39 Average Difference: -0.280 +/- 0.873 ppm DATA CS_STAT_INFO CB RMS: 0.776 ppm Count: 71 Average Difference: -0.070 +/- 0.778 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 65 Average Difference: -0.082 +/- 0.472 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.414 4.414 4.300 0.114 RESID 3 (M): H 8.447 8.447 8.939 -0.492 RESID 5 (K): HA 4.253 4.253 4.426 -0.173 RESID 5 (K): CA 55.810 55.810 56.486 -0.676 RESID 6 (A): HA 4.551 4.551 4.226 0.325 RESID 6 (A): CB 17.947 17.947 17.829 0.117 RESID 6 (A): H 8.400 8.400 8.367 0.033 RESID 7 (P): HA 4.318 4.318 4.482 -0.164 RESID 7 (P): CB 31.974 31.974 32.586 -0.612 RESID 8 (E): HA 4.366 4.366 4.409 -0.043 RESID 8 (E): CB 30.764 30.764 30.453 0.312 RESID 8 (E): H 8.738 8.738 9.097 -0.359 RESID 9 (S): HA 4.521 4.521 4.527 -0.006 RESID 9 (S): CB 65.043 65.043 64.129 0.914 RESID 9 (S): H 8.724 8.724 8.359 0.365 RESID 10 (A): HA 4.082 4.082 4.174 -0.092 RESID 10 (A): CB 18.166 18.166 18.576 -0.410 RESID 10 (A): H 8.547 8.547 8.964 -0.417 RESID 11 (T): HA 3.809 3.809 3.989 -0.180 RESID 11 (T): CA 66.711 66.711 66.152 0.559 RESID 11 (T): CB 68.400 68.400 68.379 0.021 RESID 11 (T): H 8.186 8.186 7.631 0.555 RESID 12 (E): HA 3.576 3.576 3.970 -0.394 RESID 12 (E): CA 60.604 60.604 59.230 1.374 RESID 12 (E): CB 29.805 29.805 29.004 0.801 RESID 12 (E): H 8.073 8.073 7.936 0.137 RESID 13 (K): HA 3.888 3.888 4.030 -0.142 RESID 13 (K): CA 60.352 60.352 59.640 0.712 RESID 13 (K): CB 32.257 32.257 32.026 0.231 RESID 13 (K): H 8.180 8.180 7.725 0.455 RESID 14 (V): HA 3.777 3.777 3.881 -0.104 RESID 14 (V): CA 66.089 66.089 65.207 0.882 RESID 14 (V): CB 31.861 31.861 31.216 0.645 RESID 14 (V): H 7.760 7.760 7.498 0.262 RESID 15 (L): HA 3.972 3.972 4.088 -0.116 RESID 15 (L): CB 42.097 42.097 41.235 0.862 RESID 15 (L): H 8.326 8.326 8.135 0.191 RESID 16 (C): HA 3.638 3.638 3.842 -0.204 RESID 16 (C): CA 65.055 65.055 62.868 2.187 RESID 16 (C): CB 26.610 26.610 27.073 -0.463 RESID 16 (C): H 8.531 8.531 8.482 0.049 RESID 17 (A): HA 4.203 4.203 4.029 0.174 RESID 17 (A): CA 55.289 55.289 55.300 -0.011 RESID 17 (A): CB 17.539 17.539 18.331 -0.792 RESID 17 (A): H 7.629 7.629 7.584 0.045 RESID 18 (L): HA 4.226 4.226 4.137 0.089 RESID 18 (L): CA 57.699 57.699 57.242 0.457 RESID 18 (L): CB 42.382 42.382 40.613 1.769 RESID 18 (L): H 8.673 8.673 8.014 0.659 RESID 19 (Y): HA 3.976 3.976 4.264 -0.288 RESID 19 (Y): CB 39.575 39.575 37.518 2.057 RESID 19 (Y): H 9.180 9.180 8.538 0.642 RESID 20 (A): HA 3.885 3.885 3.985 -0.100 RESID 20 (A): CA 55.942 55.942 55.327 0.615 RESID 20 (A): CB 17.847 17.847 18.046 -0.199 RESID 20 (A): H 7.772 7.772 8.277 -0.505 RESID 21 (E): HA 3.995 3.995 4.073 -0.078 RESID 21 (E): CA 58.905 58.905 59.459 -0.554 RESID 21 (E): CB 30.342 30.342 29.785 0.557 RESID 22 (I): HA 3.917 3.917 3.934 -0.017 RESID 22 (I): CA 61.642 61.642 63.964 -2.322 RESID 22 (I): CB 37.107 37.107 38.644 -1.536 RESID 22 (I): H 8.299 8.299 7.495 0.804 RESID 23 (L): HA 4.134 4.134 4.300 -0.166 RESID 23 (L): CA 55.302 55.302 55.234 0.068 RESID 23 (L): CB 42.218 42.218 42.086 0.132 RESID 23 (L): H 8.477 8.477 8.101 0.376 RESID 24 (G): CA 46.801 46.801 45.423 1.378 RESID 24 (G): H 7.853 7.853 8.018 -0.165 RESID 25 (V): HA 4.590 4.590 4.667 -0.077 RESID 25 (V): CB 34.203 34.203 33.773 0.430 RESID 25 (V): H 7.349 7.349 7.560 -0.211 RESID 26 (E): HA 4.029 4.029 4.358 -0.329 RESID 26 (E): CA 58.870 58.870 56.840 2.030 RESID 26 (E): CB 30.613 30.613 30.192 0.421 RESID 26 (E): H 8.416 8.416 8.584 -0.168 RESID 27 (R): HA 4.464 4.464 4.513 -0.049 RESID 27 (R): CB 32.007 32.007 32.744 -0.737 RESID 27 (R): H 7.729 7.729 7.523 0.206 RESID 28 (V): HA 4.077 4.077 4.544 -0.467 RESID 28 (V): CA 61.719 61.719 60.635 1.084 RESID 28 (V): CB 34.774 34.774 35.497 -0.723 RESID 28 (V): H 8.344 8.344 8.645 -0.301 RESID 29 (G): H 9.223 9.223 8.841 0.382 RESID 30 (V): HA 3.581 3.581 4.017 -0.436 RESID 30 (V): CA 64.307 64.307 63.743 0.564 RESID 30 (V): CB 31.617 31.617 32.478 -0.861 RESID 30 (V): H 8.155 8.155 8.288 -0.133 RESID 31 (D): HA 5.041 5.041 4.719 0.322 RESID 31 (D): CB 41.177 41.177 40.234 0.943 RESID 31 (D): H 8.149 8.149 8.323 -0.174 RESID 32 (D): HA 4.622 4.622 4.657 -0.035 RESID 32 (D): CB 41.799 41.799 41.245 0.555 RESID 32 (D): H 7.289 7.289 7.258 0.031 RESID 33 (A): HA 4.093 4.093 4.593 -0.500 RESID 33 (A): CA 51.549 51.549 51.672 -0.123 RESID 33 (A): CB 19.554 19.554 19.997 -0.442 RESID 33 (A): H 8.885 8.885 8.671 0.214 RESID 34 (F): HA 3.956 3.956 4.148 -0.192 RESID 34 (F): CA 62.655 62.655 62.765 -0.110 RESID 34 (F): CB 40.196 40.196 39.661 0.535 RESID 34 (F): H 8.409 8.409 8.635 -0.226 RESID 36 (D): HA 4.494 4.494 4.402 0.092 RESID 36 (D): CB 40.185 40.185 40.905 -0.720 RESID 37 (L): HA 4.347 4.347 4.188 0.159 RESID 37 (L): CB 43.535 43.535 41.708 1.827 RESID 37 (L): H 7.059 7.059 7.377 -0.318 RESID 38 (G): CA 44.575 44.575 44.860 -0.285 RESID 38 (G): H 7.451 7.451 7.489 -0.038 RESID 39 (G): CA 46.469 46.469 44.632 1.837 RESID 39 (G): H 7.624 7.624 7.610 0.014 RESID 40 (S): HA 4.936 4.936 4.979 -0.043 RESID 40 (S): CB 66.690 66.690 65.441 1.249 RESID 40 (S): H 6.796 6.796 8.302 -1.506 RESID 42 (A): HA 4.194 4.194 4.165 0.029 RESID 42 (A): CB 18.306 18.306 18.213 0.093 RESID 43 (L): HA 4.163 4.163 4.157 0.006 RESID 43 (L): CB 41.833 41.833 41.685 0.148 RESID 44 (A): HA 3.612 3.612 3.414 0.198 RESID 44 (A): CA 54.838 54.838 54.903 -0.065 RESID 44 (A): CB 18.153 18.153 18.008 0.145 RESID 44 (A): H 8.864 8.864 8.639 0.225 RESID 45 (M): HA 4.200 4.200 4.074 0.126 RESID 45 (M): CA 58.019 58.019 57.300 0.719 RESID 45 (M): CB 31.141 31.141 31.532 -0.391 RESID 45 (M): H 7.669 7.669 8.045 -0.376 RESID 46 (R): HA 4.187 4.187 4.037 0.150 RESID 46 (R): CB 29.748 29.748 30.010 -0.262 RESID 46 (R): H 7.239 7.239 7.614 -0.375 RESID 47 (L): HA 3.914 3.914 4.053 -0.139 RESID 47 (L): CB 41.255 41.255 41.569 -0.314 RESID 47 (L): H 8.227 8.227 7.919 0.308 RESID 48 (I): HA 3.552 3.552 3.446 0.106 RESID 48 (I): CA 65.226 65.226 65.576 -0.350 RESID 48 (I): CB 37.672 37.672 37.191 0.481 RESID 48 (I): H 8.534 8.534 7.587 0.947 RESID 49 (A): HA 4.199 4.199 3.964 0.235 RESID 49 (A): CB 17.884 17.884 18.146 -0.262 RESID 49 (A): H 7.620 7.620 7.613 0.007 RESID 50 (R): HA 4.240 4.240 4.379 -0.139 RESID 50 (R): H 7.973 7.973 8.112 -0.139 RESID 51 (I): HA 3.368 3.368 3.678 -0.310 RESID 51 (I): CA 66.422 66.422 65.534 0.888 RESID 51 (I): CB 37.825 37.825 37.600 0.225 RESID 51 (I): H 8.862 8.862 8.620 0.242 RESID 52 (R): HA 4.061 4.061 4.265 -0.204 RESID 52 (R): CA 59.614 59.614 58.898 0.716 RESID 52 (R): CB 29.519 29.519 29.848 -0.329 RESID 52 (R): H 7.861 7.861 8.233 -0.372 RESID 53 (E): HA 3.969 3.969 4.112 -0.143 RESID 53 (E): CA 59.311 59.311 58.995 0.317 RESID 53 (E): CB 30.277 30.277 29.651 0.626 RESID 53 (E): H 7.847 7.847 7.864 -0.017 RESID 54 (E): HA 4.338 4.338 4.258 0.080 RESID 54 (E): CB 30.642 30.642 30.389 0.253 RESID 54 (E): H 8.514 8.514 8.251 0.263 RESID 55 (L): HA 4.680 4.680 4.565 0.115 RESID 55 (L): CB 43.328 43.328 42.928 0.400 RESID 55 (L): H 8.658 8.658 8.216 0.442 RESID 56 (G): CA 46.596 46.596 45.827 0.769 RESID 56 (G): H 7.693 7.693 7.922 -0.229 RESID 57 (V): HA 4.417 4.417 4.465 -0.048 RESID 57 (V): CB 35.473 35.473 33.498 1.974 RESID 57 (V): H 6.534 6.534 7.183 -0.649 RESID 58 (D): HA 4.675 4.675 4.578 0.097 RESID 58 (D): CB 41.821 41.821 41.964 -0.143 RESID 58 (D): H 8.555 8.555 8.625 -0.070 RESID 59 (L): HA 4.537 4.537 4.780 -0.243 RESID 59 (L): CB 44.310 44.310 44.362 -0.052 RESID 59 (L): H 8.395 8.395 8.296 0.099 RESID 60 (P): HA 4.418 4.418 4.508 -0.090 RESID 60 (P): CB 32.391 32.391 32.871 -0.480 RESID 61 (I): HA 3.635 3.635 3.368 0.267 RESID 61 (I): CB 37.572 37.572 38.000 -0.428 RESID 61 (I): H 8.748 8.748 8.693 0.055 RESID 62 (R): HA 3.995 3.995 4.133 -0.138 RESID 62 (R): CB 29.519 29.519 29.722 -0.203 RESID 62 (R): H 8.419 8.419 8.403 0.016 RESID 63 (Q): HA 4.027 4.027 4.161 -0.134 RESID 63 (Q): CB 28.519 28.519 28.675 -0.156 RESID 63 (Q): H 7.443 7.443 7.906 -0.463 RESID 64 (L): HA 3.834 3.834 3.958 -0.124 RESID 64 (L): CB 40.786 40.786 41.732 -0.946 RESID 64 (L): H 7.261 7.261 7.286 -0.025 RESID 65 (F): CB 38.158 38.158 38.345 -0.187 RESID 65 (F): H 7.405 7.405 7.911 -0.506 RESID 66 (S): HA 4.368 4.368 4.541 -0.173 RESID 66 (S): CB 63.456 63.456 63.579 -0.123 RESID 67 (S): HA 4.801 4.801 4.928 -0.127 RESID 67 (S): CB 64.236 64.236 64.264 -0.028 RESID 67 (S): H 7.679 7.679 7.531 0.148 RESID 68 (P): HA 4.982 4.982 4.795 0.187 RESID 68 (P): CB 32.626 32.626 32.226 0.400 RESID 69 (T): HA 5.519 5.519 5.375 0.144 RESID 69 (T): CA 58.316 58.316 58.625 -0.309 RESID 69 (T): H 8.253 8.253 7.765 0.488 RESID 70 (P): HA 3.787 3.787 3.922 -0.135 RESID 70 (P): CA 65.995 65.995 65.640 0.355 RESID 70 (P): CB 32.865 32.865 31.215 1.650 RESID 71 (A): HA 4.122 4.122 4.158 -0.036 RESID 71 (A): CA 55.368 55.368 54.837 0.531 RESID 71 (A): CB 18.613 18.613 18.276 0.337 RESID 71 (A): H 8.775 8.775 8.487 0.288 RESID 72 (G): H 8.186 8.186 7.648 0.538 RESID 73 (V): HA 3.565 3.565 3.765 -0.200 RESID 73 (V): CA 66.671 66.671 65.453 1.218 RESID 73 (V): CB 31.440 31.440 31.318 0.122 RESID 73 (V): H 9.142 9.142 8.070 1.072 RESID 74 (A): HA 3.772 3.772 3.946 -0.174 RESID 74 (A): CA 55.788 55.788 55.604 0.184 RESID 74 (A): CB 18.080 18.080 18.481 -0.401 RESID 74 (A): H 8.659 8.659 8.370 0.289 RESID 75 (R): HA 4.043 4.043 4.071 -0.028 RESID 75 (R): CA 59.563 59.563 58.831 0.732 RESID 75 (R): CB 30.311 30.311 30.066 0.245 RESID 75 (R): H 7.694 7.694 7.562 0.132 RESID 76 (A): HA 4.153 4.153 4.096 0.057 RESID 76 (A): CA 54.796 54.796 54.859 -0.063 RESID 76 (A): CB 17.493 17.493 18.115 -0.622 RESID 76 (A): H 7.877 7.877 7.946 -0.069 RESID 77 (L): HA 3.974 3.974 3.864 0.110 RESID 77 (L): H 8.484 8.484 8.201 0.283 RESID 78 (A): HA 4.192 4.192 3.925 0.267 RESID 78 (A): CB 18.191 18.191 18.212 -0.021 RESID 79 (A): HA 4.193 4.193 3.831 0.362 RESID 79 (A): CA 53.313 53.313 54.640 -1.327 RESID 79 (A): CB 18.379 18.379 18.247 0.132 RESID 79 (A): H 7.624 7.624 7.947 -0.323 RESID 80 (K): HA 4.241 4.241 4.048 0.193 RESID 80 (K): CA 56.363 56.363 58.687 -2.324 RESID 80 (K): CB 32.340 32.340 32.647 -0.307 RESID 80 (K): H 7.759 7.759 7.975 -0.216 RESID 81 (S): H 7.888 7.888 7.712 0.176 RESID 83 (S): HA 4.323 4.323 4.128 0.195 RESID 83 (S): CA 58.644 58.644 60.182 -1.538 RESID 83 (S): CB 63.434 63.434 63.476 -0.042 RESID 84 (W): HA 4.645 4.645 4.846 -0.201 RESID 84 (W): CB 29.473 29.473 29.996 -0.523 RESID 85 (S): HA 4.314 4.314 4.116 0.198 RESID 85 (S): CB 63.726 63.726 63.715 0.011 RESID 87 (P): HA 4.323 4.323 4.465 -0.142 RESID 87 (P): CB 31.915 31.915 29.957 1.958 RESID 88 (Q): HA 4.242 4.242 4.379 -0.137 RESID 88 (Q): CA 55.771 55.771 54.599 1.172 RESID 88 (Q): CB 29.293 29.293 30.447 -1.154 RESID 89 (F): HA 4.650 4.650 4.701 -0.051 RESID 89 (F): CB 39.577 39.577 39.746 -0.169 RESID 90 (E): HA 4.241 4.241 4.728 -0.487 RESID 90 (E): CA 56.363 56.363 55.534 0.829 RESID 90 (E): CB 30.354 30.354 32.697 -2.343 N HA C CA CB H RESID 5 (K): ----- -0.173 ----- -0.676 ----- ----- RESID 6 (A): ----- 0.325 ----- ----- 0.117 0.033 RESID 7 (P): ----- -0.164 ----- ----- -0.612 ----- RESID 8 (E): ----- -0.043 ----- ----- 0.312 -0.359 RESID 9 (S): ----- -0.006 ----- ----- 0.914 0.365 RESID 10 (A): ----- -0.092 ----- ----- -0.410 -0.417 RESID 11 (T): ----- -0.180 ----- 0.559 0.021 0.555 RESID 12 (E): ----- -0.394 ----- 1.374 0.801 0.137 RESID 13 (K): ----- -0.142 ----- 0.712 0.231 0.455 RESID 14 (V): ----- -0.104 ----- 0.882 0.645 0.262 RESID 15 (L): ----- -0.116 ----- ----- 0.862 0.191 RESID 16 (C): ----- -0.204 ----- 2.187 -0.463 0.049 RESID 17 (A): ----- 0.174 ----- -0.011 -0.792 0.045 RESID 18 (L): ----- 0.089 ----- 0.457 1.769 0.659 RESID 19 (Y): ----- -0.288 ----- ----- 2.057 0.642 RESID 20 (A): ----- -0.100 ----- 0.615 -0.199 -0.505 RESID 21 (E): ----- -0.078 ----- -0.554 0.557 ----- RESID 22 (I): ----- -0.017 ----- -2.322 -1.536 0.804 RESID 23 (L): ----- -0.166 ----- 0.068 0.132 0.376 RESID 24 (G): ----- ----- ----- 1.378 ----- -0.165 RESID 25 (V): ----- -0.077 ----- ----- 0.430 -0.211 RESID 26 (E): ----- -0.329 ----- 2.030 0.421 -0.168 RESID 27 (R): ----- -0.049 ----- ----- -0.737 0.206 RESID 28 (V): ----- -0.467 ----- 1.084 -0.723 -0.301 RESID 29 (G): ----- ----- ----- ----- ----- 0.382 RESID 30 (V): ----- -0.436 ----- 0.564 -0.861 -0.133 RESID 31 (D): ----- 0.322 ----- ----- 0.943 -0.174 RESID 32 (D): ----- -0.035 ----- ----- 0.555 0.031 RESID 33 (A): ----- -0.500 ----- -0.123 -0.442 0.214 RESID 34 (F): ----- -0.192 ----- -0.110 0.535 -0.226 RESID 36 (D): ----- 0.092 ----- ----- -0.720 ----- RESID 37 (L): ----- 0.159 ----- ----- 1.827 -0.318 RESID 38 (G): ----- ----- ----- -0.285 ----- -0.038 RESID 39 (G): ----- ----- ----- 1.837 ----- 0.014 RESID 40 (S): ----- -0.043 ----- ----- 1.249 -1.506 RESID 42 (A): ----- 0.029 ----- ----- 0.093 ----- RESID 43 (L): ----- 0.006 ----- ----- 0.148 ----- RESID 44 (A): ----- 0.198 ----- -0.065 0.145 0.225 RESID 45 (M): ----- 0.126 ----- 0.719 -0.391 -0.376 RESID 46 (R): ----- 0.150 ----- ----- -0.262 -0.375 RESID 47 (L): ----- -0.139 ----- ----- -0.314 0.308 RESID 48 (I): ----- 0.106 ----- -0.350 0.481 0.947 RESID 49 (A): ----- 0.235 ----- ----- -0.262 0.007 RESID 50 (R): ----- -0.139 ----- ----- ----- -0.139 RESID 51 (I): ----- -0.310 ----- 0.888 0.225 0.242 RESID 52 (R): ----- -0.204 ----- 0.716 -0.329 -0.372 RESID 53 (E): ----- -0.143 ----- 0.317 0.626 -0.017 RESID 54 (E): ----- 0.080 ----- ----- 0.253 0.263 RESID 55 (L): ----- 0.115 ----- ----- 0.400 0.442 RESID 56 (G): ----- ----- ----- 0.769 ----- -0.229 RESID 57 (V): ----- -0.048 ----- ----- 1.974 -0.649 RESID 58 (D): ----- 0.097 ----- ----- -0.143 -0.070 RESID 59 (L): ----- -0.243 ----- ----- -0.052 0.099 RESID 60 (P): ----- -0.090 ----- ----- -0.480 ----- RESID 61 (I): ----- 0.267 ----- ----- -0.428 0.055 RESID 62 (R): ----- -0.138 ----- ----- -0.203 0.016 RESID 63 (Q): ----- -0.134 ----- ----- -0.156 -0.463 RESID 64 (L): ----- -0.124 ----- ----- -0.946 -0.025 RESID 65 (F): ----- ----- ----- ----- -0.187 -0.506 RESID 66 (S): ----- -0.173 ----- ----- -0.123 ----- RESID 67 (S): ----- -0.127 ----- ----- -0.028 0.148 RESID 68 (P): ----- 0.187 ----- ----- 0.400 ----- RESID 69 (T): ----- 0.144 ----- -0.309 ----- 0.488 RESID 70 (P): ----- -0.135 ----- 0.355 1.650 ----- RESID 71 (A): ----- -0.036 ----- 0.531 0.337 0.288 RESID 72 (G): ----- ----- ----- ----- ----- 0.538 RESID 73 (V): ----- -0.200 ----- 1.218 0.122 1.072 RESID 74 (A): ----- -0.174 ----- 0.184 -0.401 0.289 RESID 75 (R): ----- -0.028 ----- 0.732 0.245 0.132 RESID 76 (A): ----- 0.057 ----- -0.063 -0.622 -0.069 RESID 77 (L): ----- 0.110 ----- ----- ----- 0.283 RESID 78 (A): ----- 0.267 ----- ----- -0.021 ----- RESID 79 (A): ----- 0.362 ----- -1.327 0.132 -0.323 RESID 80 (K): ----- 0.193 ----- -2.324 -0.307 -0.216 RESID 81 (S): ----- ----- ----- ----- ----- 0.176 RESID 83 (S): ----- 0.195 ----- -1.538 -0.042 ----- RESID 84 (W): ----- -0.201 ----- ----- -0.523 ----- RESID 85 (S): ----- 0.198 ----- ----- 0.011 ----- RESID 87 (P): ----- -0.142 ----- ----- 1.958 ----- RESID 88 (Q): ----- -0.137 ----- 1.172 -1.154 ----- RESID 89 (F): ----- -0.051 ----- ----- -0.169 ----- RESID 90 (E): ----- -0.487 ----- 0.829 -2.343 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 85 Average Difference: 0.043 +/- 0.282 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: 1.048 ppm Count: 39 Average Difference: -0.311 +/- 1.014 ppm DATA CS_STAT_INFO CB RMS: 0.796 ppm Count: 71 Average Difference: -0.087 +/- 0.797 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 65 Average Difference: -0.040 +/- 0.413 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.414 4.414 4.382 0.032 RESID 3 (M): H 8.447 8.447 8.549 -0.102 RESID 5 (K): HA 4.253 4.253 4.484 -0.231 RESID 5 (K): CA 55.810 55.810 55.698 0.112 RESID 6 (A): HA 4.551 4.551 4.969 -0.418 RESID 6 (A): CB 17.947 17.947 20.043 -2.096 RESID 6 (A): H 8.400 8.400 8.657 -0.257 RESID 7 (P): HA 4.318 4.318 4.598 -0.280 RESID 7 (P): CB 31.974 31.974 32.619 -0.645 RESID 8 (E): HA 4.366 4.366 3.816 0.550 RESID 8 (E): CB 30.764 30.764 28.193 2.571 RESID 8 (E): H 8.738 8.738 8.506 0.232 RESID 9 (S): HA 4.521 4.521 4.374 0.147 RESID 9 (S): CB 65.043 65.043 64.153 0.890 RESID 9 (S): H 8.724 8.724 8.236 0.488 RESID 10 (A): HA 4.082 4.082 4.077 0.005 RESID 10 (A): CB 18.166 18.166 18.394 -0.228 RESID 10 (A): H 8.547 8.547 8.687 -0.140 RESID 11 (T): HA 3.809 3.809 4.091 -0.282 RESID 11 (T): CA 66.711 66.711 65.556 1.155 RESID 11 (T): CB 68.400 68.400 68.227 0.173 RESID 11 (T): H 8.186 8.186 8.163 0.023 RESID 12 (E): HA 3.576 3.576 3.981 -0.405 RESID 12 (E): CA 60.604 60.604 59.242 1.362 RESID 12 (E): CB 29.805 29.805 29.160 0.645 RESID 12 (E): H 8.073 8.073 7.831 0.242 RESID 13 (K): HA 3.888 3.888 4.049 -0.161 RESID 13 (K): CA 60.352 60.352 59.768 0.584 RESID 13 (K): CB 32.257 32.257 32.118 0.139 RESID 13 (K): H 8.180 8.180 7.671 0.509 RESID 14 (V): HA 3.777 3.777 3.876 -0.099 RESID 14 (V): CA 66.089 66.089 65.253 0.836 RESID 14 (V): CB 31.861 31.861 31.738 0.123 RESID 14 (V): H 7.760 7.760 7.385 0.375 RESID 15 (L): HA 3.972 3.972 4.140 -0.168 RESID 15 (L): CB 42.097 42.097 41.685 0.412 RESID 15 (L): H 8.326 8.326 7.592 0.734 RESID 16 (C): HA 3.638 3.638 3.891 -0.253 RESID 16 (C): CA 65.055 65.055 64.319 0.737 RESID 16 (C): CB 26.610 26.610 26.441 0.170 RESID 16 (C): H 8.531 8.531 8.538 -0.007 RESID 17 (A): HA 4.203 4.203 4.043 0.160 RESID 17 (A): CA 55.289 55.289 55.413 -0.123 RESID 17 (A): CB 17.539 17.539 18.261 -0.722 RESID 17 (A): H 7.629 7.629 7.716 -0.087 RESID 18 (L): HA 4.226 4.226 4.143 0.083 RESID 18 (L): CA 57.699 57.699 57.551 0.148 RESID 18 (L): CB 42.382 42.382 40.672 1.710 RESID 18 (L): H 8.673 8.673 7.951 0.722 RESID 19 (Y): HA 3.976 3.976 4.282 -0.306 RESID 19 (Y): CB 39.575 39.575 37.685 1.890 RESID 19 (Y): H 9.180 9.180 8.462 0.718 RESID 20 (A): HA 3.885 3.885 3.978 -0.093 RESID 20 (A): CA 55.942 55.942 55.232 0.710 RESID 20 (A): CB 17.847 17.847 18.083 -0.236 RESID 20 (A): H 7.772 7.772 8.578 -0.806 RESID 21 (E): HA 3.995 3.995 4.085 -0.090 RESID 21 (E): CA 58.905 58.905 59.259 -0.354 RESID 21 (E): CB 30.342 30.342 29.757 0.585 RESID 22 (I): HA 3.917 3.917 3.946 -0.029 RESID 22 (I): CA 61.642 61.642 63.572 -1.929 RESID 22 (I): CB 37.107 37.107 38.605 -1.498 RESID 22 (I): H 8.299 8.299 7.410 0.889 RESID 23 (L): HA 4.134 4.134 4.260 -0.126 RESID 23 (L): CA 55.302 55.302 55.425 -0.123 RESID 23 (L): CB 42.218 42.218 41.991 0.227 RESID 23 (L): H 8.477 8.477 8.059 0.418 RESID 24 (G): CA 46.801 46.801 45.426 1.375 RESID 24 (G): H 7.853 7.853 8.182 -0.329 RESID 25 (V): HA 4.590 4.590 4.501 0.089 RESID 25 (V): CB 34.203 34.203 33.008 1.194 RESID 25 (V): H 7.349 7.349 7.412 -0.063 RESID 26 (E): HA 4.029 4.029 4.183 -0.154 RESID 26 (E): CA 58.870 58.870 58.053 0.817 RESID 26 (E): CB 30.613 30.613 30.177 0.436 RESID 26 (E): H 8.416 8.416 8.607 -0.191 RESID 27 (R): HA 4.464 4.464 4.575 -0.111 RESID 27 (R): CB 32.007 32.007 32.621 -0.614 RESID 27 (R): H 7.729 7.729 7.691 0.038 RESID 28 (V): HA 4.077 4.077 4.488 -0.411 RESID 28 (V): CA 61.719 61.719 60.644 1.075 RESID 28 (V): CB 34.774 34.774 34.708 0.066 RESID 28 (V): H 8.344 8.344 8.450 -0.106 RESID 29 (G): H 9.223 9.223 8.879 0.344 RESID 30 (V): HA 3.581 3.581 4.049 -0.468 RESID 30 (V): CA 64.307 64.307 63.743 0.564 RESID 30 (V): CB 31.617 31.617 32.463 -0.846 RESID 30 (V): H 8.155 8.155 8.502 -0.347 RESID 31 (D): HA 5.041 5.041 4.787 0.254 RESID 31 (D): CB 41.177 41.177 40.689 0.488 RESID 31 (D): H 8.149 8.149 8.351 -0.202 RESID 32 (D): HA 4.622 4.622 4.599 0.023 RESID 32 (D): CB 41.799 41.799 41.206 0.593 RESID 32 (D): H 7.289 7.289 7.430 -0.141 RESID 33 (A): HA 4.093 4.093 4.708 -0.615 RESID 33 (A): CA 51.549 51.549 51.303 0.246 RESID 33 (A): CB 19.554 19.554 20.384 -0.830 RESID 33 (A): H 8.885 8.885 8.564 0.321 RESID 34 (F): HA 3.956 3.956 4.127 -0.171 RESID 34 (F): CA 62.655 62.655 62.211 0.444 RESID 34 (F): CB 40.196 40.196 39.194 1.002 RESID 34 (F): H 8.409 8.409 8.795 -0.386 RESID 36 (D): HA 4.494 4.494 4.351 0.143 RESID 36 (D): CB 40.185 40.185 40.752 -0.567 RESID 37 (L): HA 4.347 4.347 4.253 0.094 RESID 37 (L): CB 43.535 43.535 42.083 1.452 RESID 37 (L): H 7.059 7.059 7.590 -0.531 RESID 38 (G): CA 44.575 44.575 45.030 -0.455 RESID 38 (G): H 7.451 7.451 7.466 -0.015 RESID 39 (G): CA 46.469 46.469 44.202 2.267 RESID 39 (G): H 7.624 7.624 7.799 -0.175 RESID 40 (S): HA 4.936 4.936 4.877 0.059 RESID 40 (S): CB 66.690 66.690 65.286 1.404 RESID 40 (S): H 6.796 6.796 8.300 -1.504 RESID 42 (A): HA 4.194 4.194 4.216 -0.022 RESID 42 (A): CB 18.306 18.306 18.628 -0.322 RESID 43 (L): HA 4.163 4.163 4.126 0.037 RESID 43 (L): CB 41.833 41.833 41.933 -0.100 RESID 44 (A): HA 3.612 3.612 3.488 0.124 RESID 44 (A): CA 54.838 54.838 54.769 0.069 RESID 44 (A): CB 18.153 18.153 17.774 0.379 RESID 44 (A): H 8.864 8.864 8.206 0.658 RESID 45 (M): HA 4.200 4.200 3.971 0.229 RESID 45 (M): CA 58.019 58.019 59.437 -1.418 RESID 45 (M): CB 31.141 31.141 32.462 -1.321 RESID 45 (M): H 7.669 7.669 7.753 -0.084 RESID 46 (R): HA 4.187 4.187 4.095 0.092 RESID 46 (R): CB 29.748 29.748 29.947 -0.199 RESID 46 (R): H 7.239 7.239 7.549 -0.310 RESID 47 (L): HA 3.914 3.914 4.078 -0.164 RESID 47 (L): CB 41.255 41.255 41.617 -0.362 RESID 47 (L): H 8.227 8.227 7.886 0.341 RESID 48 (I): HA 3.552 3.552 3.489 0.063 RESID 48 (I): CA 65.226 65.226 65.642 -0.416 RESID 48 (I): CB 37.672 37.672 37.324 0.348 RESID 48 (I): H 8.534 8.534 7.592 0.942 RESID 49 (A): HA 4.199 4.199 4.009 0.190 RESID 49 (A): CB 17.884 17.884 18.247 -0.363 RESID 49 (A): H 7.620 7.620 7.555 0.065 RESID 50 (R): HA 4.240 4.240 4.358 -0.118 RESID 50 (R): H 7.973 7.973 7.995 -0.022 RESID 51 (I): HA 3.368 3.368 3.737 -0.369 RESID 51 (I): CA 66.422 66.422 65.381 1.041 RESID 51 (I): CB 37.825 37.825 37.583 0.242 RESID 51 (I): H 8.862 8.862 8.446 0.416 RESID 52 (R): HA 4.061 4.061 4.147 -0.086 RESID 52 (R): CA 59.614 59.614 59.046 0.568 RESID 52 (R): CB 29.519 29.519 29.730 -0.211 RESID 52 (R): H 7.861 7.861 7.901 -0.040 RESID 53 (E): HA 3.969 3.969 4.143 -0.174 RESID 53 (E): CA 59.311 59.311 58.963 0.348 RESID 53 (E): CB 30.277 30.277 29.715 0.562 RESID 53 (E): H 7.847 7.847 7.732 0.115 RESID 54 (E): HA 4.338 4.338 4.320 0.018 RESID 54 (E): CB 30.642 30.642 30.563 0.079 RESID 54 (E): H 8.514 8.514 8.000 0.514 RESID 55 (L): HA 4.680 4.680 4.532 0.148 RESID 55 (L): CB 43.328 43.328 43.057 0.271 RESID 55 (L): H 8.658 8.658 8.303 0.355 RESID 56 (G): CA 46.596 46.596 45.851 0.745 RESID 56 (G): H 7.693 7.693 7.922 -0.229 RESID 57 (V): HA 4.417 4.417 4.333 0.084 RESID 57 (V): CB 35.473 35.473 33.217 2.256 RESID 57 (V): H 6.534 6.534 7.378 -0.844 RESID 58 (D): HA 4.675 4.675 4.487 0.188 RESID 58 (D): CB 41.821 41.821 40.703 1.118 RESID 58 (D): H 8.555 8.555 8.455 0.100 RESID 59 (L): HA 4.537 4.537 4.729 -0.192 RESID 59 (L): CB 44.310 44.310 44.469 -0.159 RESID 59 (L): H 8.395 8.395 7.966 0.429 RESID 60 (P): HA 4.418 4.418 4.630 -0.212 RESID 60 (P): CB 32.391 32.391 32.903 -0.512 RESID 61 (I): HA 3.635 3.635 3.823 -0.188 RESID 61 (I): CB 37.572 37.572 38.089 -0.517 RESID 61 (I): H 8.748 8.748 8.562 0.186 RESID 62 (R): HA 3.995 3.995 3.916 0.079 RESID 62 (R): CB 29.519 29.519 29.603 -0.084 RESID 62 (R): H 8.419 8.419 8.346 0.073 RESID 63 (Q): HA 4.027 4.027 4.189 -0.162 RESID 63 (Q): CB 28.519 28.519 28.032 0.487 RESID 63 (Q): H 7.443 7.443 7.765 -0.322 RESID 64 (L): HA 3.834 3.834 4.153 -0.319 RESID 64 (L): CB 40.786 40.786 42.004 -1.218 RESID 64 (L): H 7.261 7.261 7.732 -0.471 RESID 65 (F): CB 38.158 38.158 38.934 -0.776 RESID 65 (F): H 7.405 7.405 8.235 -0.830 RESID 66 (S): HA 4.368 4.368 4.609 -0.241 RESID 66 (S): CB 63.456 63.456 64.418 -0.962 RESID 67 (S): HA 4.801 4.801 4.872 -0.071 RESID 67 (S): CB 64.236 64.236 63.659 0.577 RESID 67 (S): H 7.679 7.679 7.502 0.177 RESID 68 (P): HA 4.982 4.982 4.675 0.307 RESID 68 (P): CB 32.626 32.626 32.602 0.024 RESID 69 (T): HA 5.519 5.519 5.435 0.084 RESID 69 (T): CA 58.316 58.316 58.152 0.164 RESID 69 (T): H 8.253 8.253 7.369 0.884 RESID 70 (P): HA 3.787 3.787 3.844 -0.057 RESID 70 (P): CA 65.995 65.995 65.536 0.459 RESID 70 (P): CB 32.865 32.865 31.265 1.600 RESID 71 (A): HA 4.122 4.122 3.964 0.158 RESID 71 (A): CA 55.368 55.368 54.918 0.450 RESID 71 (A): CB 18.613 18.613 18.303 0.310 RESID 71 (A): H 8.775 8.775 8.195 0.580 RESID 72 (G): H 8.186 8.186 7.719 0.467 RESID 73 (V): HA 3.565 3.565 3.782 -0.217 RESID 73 (V): CA 66.671 66.671 65.382 1.289 RESID 73 (V): CB 31.440 31.440 31.001 0.439 RESID 73 (V): H 9.142 9.142 7.767 1.375 RESID 74 (A): HA 3.772 3.772 4.054 -0.282 RESID 74 (A): CA 55.788 55.788 55.485 0.303 RESID 74 (A): CB 18.080 18.080 18.437 -0.357 RESID 74 (A): H 8.659 8.659 8.328 0.331 RESID 75 (R): HA 4.043 4.043 4.099 -0.056 RESID 75 (R): CA 59.563 59.563 58.792 0.771 RESID 75 (R): CB 30.311 30.311 29.892 0.419 RESID 75 (R): H 7.694 7.694 8.092 -0.398 RESID 76 (A): HA 4.153 4.153 4.100 0.053 RESID 76 (A): CA 54.796 54.796 54.848 -0.052 RESID 76 (A): CB 17.493 17.493 18.669 -1.177 RESID 76 (A): H 7.877 7.877 7.594 0.283 RESID 77 (L): HA 3.974 3.974 4.035 -0.061 RESID 77 (L): H 8.484 8.484 8.144 0.340 RESID 78 (A): HA 4.192 4.192 4.101 0.091 RESID 78 (A): CB 18.191 18.191 18.161 0.030 RESID 79 (A): HA 4.193 4.193 4.182 0.011 RESID 79 (A): CA 53.313 53.313 54.513 -1.200 RESID 79 (A): CB 18.379 18.379 18.360 0.019 RESID 79 (A): H 7.624 7.624 7.385 0.239 RESID 80 (K): HA 4.241 4.241 4.105 0.136 RESID 80 (K): CA 56.363 56.363 58.545 -2.182 RESID 80 (K): CB 32.340 32.340 32.165 0.175 RESID 80 (K): H 7.759 7.759 7.941 -0.182 RESID 81 (S): H 7.888 7.888 8.040 -0.152 RESID 83 (S): HA 4.323 4.323 4.109 0.214 RESID 83 (S): CA 58.644 58.644 59.465 -0.821 RESID 83 (S): CB 63.434 63.434 63.344 0.090 RESID 84 (W): HA 4.645 4.645 4.314 0.331 RESID 84 (W): CB 29.473 29.473 27.144 2.329 RESID 85 (S): HA 4.314 4.314 4.402 -0.088 RESID 85 (S): CB 63.726 63.726 64.091 -0.365 RESID 87 (P): HA 4.323 4.323 4.382 -0.059 RESID 87 (P): CB 31.915 31.915 32.824 -0.909 RESID 88 (Q): HA 4.242 4.242 4.287 -0.045 RESID 88 (Q): CA 55.771 55.771 54.834 0.937 RESID 88 (Q): CB 29.293 29.293 31.269 -1.976 RESID 89 (F): HA 4.650 4.650 4.756 -0.106 RESID 89 (F): CB 39.577 39.577 39.580 -0.003 RESID 90 (E): HA 4.241 4.241 4.502 -0.261 RESID 90 (E): CA 56.363 56.363 55.730 0.633 RESID 90 (E): CB 30.354 30.354 30.453 -0.100 N HA C CA CB H RESID 5 (K): ----- -0.231 ----- 0.112 ----- ----- RESID 6 (A): ----- -0.418 ----- ----- -2.096 -0.257 RESID 7 (P): ----- -0.280 ----- ----- -0.645 ----- RESID 8 (E): ----- 0.550 ----- ----- 2.571 0.232 RESID 9 (S): ----- 0.147 ----- ----- 0.890 0.488 RESID 10 (A): ----- 0.005 ----- ----- -0.228 -0.140 RESID 11 (T): ----- -0.282 ----- 1.155 0.173 0.023 RESID 12 (E): ----- -0.405 ----- 1.362 0.645 0.242 RESID 13 (K): ----- -0.161 ----- 0.584 0.139 0.509 RESID 14 (V): ----- -0.099 ----- 0.836 0.123 0.375 RESID 15 (L): ----- -0.168 ----- ----- 0.412 0.734 RESID 16 (C): ----- -0.253 ----- 0.737 0.170 -0.007 RESID 17 (A): ----- 0.160 ----- -0.123 -0.722 -0.087 RESID 18 (L): ----- 0.083 ----- 0.148 1.710 0.722 RESID 19 (Y): ----- -0.306 ----- ----- 1.890 0.718 RESID 20 (A): ----- -0.093 ----- 0.710 -0.236 -0.806 RESID 21 (E): ----- -0.090 ----- -0.354 0.585 ----- RESID 22 (I): ----- -0.029 ----- -1.929 -1.498 0.889 RESID 23 (L): ----- -0.126 ----- -0.123 0.227 0.418 RESID 24 (G): ----- ----- ----- 1.375 ----- -0.329 RESID 25 (V): ----- 0.089 ----- ----- 1.194 -0.063 RESID 26 (E): ----- -0.154 ----- 0.817 0.436 -0.191 RESID 27 (R): ----- -0.111 ----- ----- -0.614 0.038 RESID 28 (V): ----- -0.411 ----- 1.075 0.066 -0.106 RESID 29 (G): ----- ----- ----- ----- ----- 0.344 RESID 30 (V): ----- -0.468 ----- 0.564 -0.846 -0.347 RESID 31 (D): ----- 0.254 ----- ----- 0.488 -0.202 RESID 32 (D): ----- 0.023 ----- ----- 0.593 -0.141 RESID 33 (A): ----- -0.615 ----- 0.246 -0.830 0.321 RESID 34 (F): ----- -0.171 ----- 0.444 1.002 -0.386 RESID 36 (D): ----- 0.143 ----- ----- -0.567 ----- RESID 37 (L): ----- 0.094 ----- ----- 1.452 -0.531 RESID 38 (G): ----- ----- ----- -0.455 ----- -0.015 RESID 39 (G): ----- ----- ----- 2.267 ----- -0.175 RESID 40 (S): ----- 0.059 ----- ----- 1.404 -1.504 RESID 42 (A): ----- -0.022 ----- ----- -0.322 ----- RESID 43 (L): ----- 0.037 ----- ----- -0.100 ----- RESID 44 (A): ----- 0.124 ----- 0.069 0.379 0.658 RESID 45 (M): ----- 0.229 ----- -1.418 -1.321 -0.084 RESID 46 (R): ----- 0.092 ----- ----- -0.199 -0.310 RESID 47 (L): ----- -0.164 ----- ----- -0.362 0.341 RESID 48 (I): ----- 0.063 ----- -0.416 0.348 0.942 RESID 49 (A): ----- 0.190 ----- ----- -0.363 0.065 RESID 50 (R): ----- -0.118 ----- ----- ----- -0.022 RESID 51 (I): ----- -0.369 ----- 1.041 0.242 0.416 RESID 52 (R): ----- -0.086 ----- 0.568 -0.211 -0.040 RESID 53 (E): ----- -0.174 ----- 0.348 0.562 0.115 RESID 54 (E): ----- 0.018 ----- ----- 0.079 0.514 RESID 55 (L): ----- 0.148 ----- ----- 0.271 0.355 RESID 56 (G): ----- ----- ----- 0.745 ----- -0.229 RESID 57 (V): ----- 0.084 ----- ----- 2.256 -0.844 RESID 58 (D): ----- 0.188 ----- ----- 1.118 0.100 RESID 59 (L): ----- -0.192 ----- ----- -0.159 0.429 RESID 60 (P): ----- -0.212 ----- ----- -0.512 ----- RESID 61 (I): ----- -0.188 ----- ----- -0.517 0.186 RESID 62 (R): ----- 0.079 ----- ----- -0.084 0.073 RESID 63 (Q): ----- -0.162 ----- ----- 0.487 -0.322 RESID 64 (L): ----- -0.319 ----- ----- -1.218 -0.471 RESID 65 (F): ----- ----- ----- ----- -0.776 -0.830 RESID 66 (S): ----- -0.241 ----- ----- -0.962 ----- RESID 67 (S): ----- -0.071 ----- ----- 0.577 0.177 RESID 68 (P): ----- 0.307 ----- ----- 0.024 ----- RESID 69 (T): ----- 0.084 ----- 0.164 ----- 0.884 RESID 70 (P): ----- -0.057 ----- 0.459 1.600 ----- RESID 71 (A): ----- 0.158 ----- 0.450 0.310 0.580 RESID 72 (G): ----- ----- ----- ----- ----- 0.467 RESID 73 (V): ----- -0.217 ----- 1.289 0.439 1.375 RESID 74 (A): ----- -0.282 ----- 0.303 -0.357 0.331 RESID 75 (R): ----- -0.056 ----- 0.771 0.419 -0.398 RESID 76 (A): ----- 0.053 ----- -0.052 -1.177 0.283 RESID 77 (L): ----- -0.061 ----- ----- ----- 0.340 RESID 78 (A): ----- 0.091 ----- ----- 0.030 ----- RESID 79 (A): ----- 0.011 ----- -1.200 0.019 0.239 RESID 80 (K): ----- 0.136 ----- -2.182 0.175 -0.182 RESID 81 (S): ----- ----- ----- ----- ----- -0.152 RESID 83 (S): ----- 0.214 ----- -0.821 0.090 ----- RESID 84 (W): ----- 0.331 ----- ----- 2.329 ----- RESID 85 (S): ----- -0.088 ----- ----- -0.365 ----- RESID 87 (P): ----- -0.059 ----- ----- -0.909 ----- RESID 88 (Q): ----- -0.045 ----- 0.937 -1.976 ----- RESID 89 (F): ----- -0.106 ----- ----- -0.003 ----- RESID 90 (E): ----- -0.261 ----- 0.633 -0.100 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 85 Average Difference: 0.052 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.934 ppm Count: 39 Average Difference: -0.285 +/- 0.901 ppm DATA CS_STAT_INFO CB RMS: 0.922 ppm Count: 71 Average Difference: -0.108 +/- 0.922 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 65 Average Difference: -0.087 +/- 0.481 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.414 4.414 4.657 -0.243 RESID 3 (M): H 8.447 8.447 8.125 0.322 RESID 5 (K): HA 4.253 4.253 4.363 -0.110 RESID 5 (K): CA 55.810 55.810 56.999 -1.189 RESID 6 (A): HA 4.551 4.551 4.682 -0.131 RESID 6 (A): CB 17.947 17.947 18.736 -0.789 RESID 6 (A): H 8.400 8.400 8.481 -0.081 RESID 7 (P): HA 4.318 4.318 4.878 -0.560 RESID 7 (P): CB 31.974 31.974 32.413 -0.439 RESID 8 (E): HA 4.366 4.366 3.912 0.454 RESID 8 (E): CB 30.764 30.764 27.073 3.691 RESID 8 (E): H 8.738 8.738 8.446 0.292 RESID 9 (S): HA 4.521 4.521 4.330 0.191 RESID 9 (S): CB 65.043 65.043 63.978 1.065 RESID 9 (S): H 8.724 8.724 7.956 0.768 RESID 10 (A): HA 4.082 4.082 4.048 0.034 RESID 10 (A): CB 18.166 18.166 17.880 0.286 RESID 10 (A): H 8.547 8.547 8.913 -0.366 RESID 11 (T): HA 3.809 3.809 3.989 -0.180 RESID 11 (T): CA 66.711 66.711 65.932 0.779 RESID 11 (T): CB 68.400 68.400 68.108 0.292 RESID 11 (T): H 8.186 8.186 8.121 0.065 RESID 12 (E): HA 3.576 3.576 3.857 -0.281 RESID 12 (E): CA 60.604 60.604 59.412 1.192 RESID 12 (E): CB 29.805 29.805 29.146 0.659 RESID 12 (E): H 8.073 8.073 8.032 0.041 RESID 13 (K): HA 3.888 3.888 3.992 -0.104 RESID 13 (K): CA 60.352 60.352 59.516 0.836 RESID 13 (K): CB 32.257 32.257 32.056 0.201 RESID 13 (K): H 8.180 8.180 7.642 0.538 RESID 14 (V): HA 3.777 3.777 3.900 -0.123 RESID 14 (V): CA 66.089 66.089 65.052 1.037 RESID 14 (V): CB 31.861 31.861 31.333 0.528 RESID 14 (V): H 7.760 7.760 7.616 0.144 RESID 15 (L): HA 3.972 3.972 4.097 -0.125 RESID 15 (L): CB 42.097 42.097 41.512 0.585 RESID 15 (L): H 8.326 8.326 7.810 0.516 RESID 16 (C): HA 3.638 3.638 3.828 -0.190 RESID 16 (C): CA 65.055 65.055 63.539 1.516 RESID 16 (C): CB 26.610 26.610 26.128 0.482 RESID 16 (C): H 8.531 8.531 8.594 -0.063 RESID 17 (A): HA 4.203 4.203 4.030 0.173 RESID 17 (A): CA 55.289 55.289 55.223 0.066 RESID 17 (A): CB 17.539 17.539 18.136 -0.597 RESID 17 (A): H 7.629 7.629 7.449 0.180 RESID 18 (L): HA 4.226 4.226 4.169 0.057 RESID 18 (L): CA 57.699 57.699 57.592 0.107 RESID 18 (L): CB 42.382 42.382 40.827 1.555 RESID 18 (L): H 8.673 8.673 8.251 0.422 RESID 19 (Y): HA 3.976 3.976 4.276 -0.300 RESID 19 (Y): CB 39.575 39.575 37.275 2.300 RESID 19 (Y): H 9.180 9.180 8.536 0.644 RESID 20 (A): HA 3.885 3.885 3.960 -0.075 RESID 20 (A): CA 55.942 55.942 55.107 0.835 RESID 20 (A): CB 17.847 17.847 18.056 -0.209 RESID 20 (A): H 7.772 7.772 7.907 -0.135 RESID 21 (E): HA 3.995 3.995 4.015 -0.020 RESID 21 (E): CA 58.905 58.905 59.129 -0.224 RESID 21 (E): CB 30.342 30.342 29.737 0.605 RESID 22 (I): HA 3.917 3.917 3.929 -0.012 RESID 22 (I): CA 61.642 61.642 63.519 -1.877 RESID 22 (I): CB 37.107 37.107 38.384 -1.277 RESID 22 (I): H 8.299 8.299 7.407 0.892 RESID 23 (L): HA 4.134 4.134 4.259 -0.125 RESID 23 (L): CA 55.302 55.302 55.237 0.065 RESID 23 (L): CB 42.218 42.218 41.899 0.319 RESID 23 (L): H 8.477 8.477 8.042 0.435 RESID 24 (G): CA 46.801 46.801 45.620 1.181 RESID 24 (G): H 7.853 7.853 8.176 -0.323 RESID 25 (V): HA 4.590 4.590 4.479 0.111 RESID 25 (V): CB 34.203 34.203 32.832 1.371 RESID 25 (V): H 7.349 7.349 7.390 -0.041 RESID 26 (E): HA 4.029 4.029 4.231 -0.202 RESID 26 (E): CA 58.870 58.870 57.782 1.087 RESID 26 (E): CB 30.613 30.613 30.168 0.445 RESID 26 (E): H 8.416 8.416 8.617 -0.201 RESID 27 (R): HA 4.464 4.464 4.543 -0.079 RESID 27 (R): CB 32.007 32.007 32.666 -0.659 RESID 27 (R): H 7.729 7.729 7.728 0.001 RESID 28 (V): HA 4.077 4.077 4.506 -0.429 RESID 28 (V): CA 61.719 61.719 61.008 0.711 RESID 28 (V): CB 34.774 34.774 35.407 -0.633 RESID 28 (V): H 8.344 8.344 8.355 -0.011 RESID 29 (G): H 9.223 9.223 9.183 0.040 RESID 30 (V): HA 3.581 3.581 3.982 -0.401 RESID 30 (V): CA 64.307 64.307 63.525 0.782 RESID 30 (V): CB 31.617 31.617 32.050 -0.433 RESID 30 (V): H 8.155 8.155 8.488 -0.333 RESID 31 (D): HA 5.041 5.041 4.675 0.366 RESID 31 (D): CB 41.177 41.177 40.324 0.853 RESID 31 (D): H 8.149 8.149 8.311 -0.162 RESID 32 (D): HA 4.622 4.622 4.551 0.071 RESID 32 (D): CB 41.799 41.799 41.259 0.540 RESID 32 (D): H 7.289 7.289 7.429 -0.140 RESID 33 (A): HA 4.093 4.093 4.584 -0.491 RESID 33 (A): CA 51.549 51.549 51.262 0.287 RESID 33 (A): CB 19.554 19.554 20.304 -0.750 RESID 33 (A): H 8.885 8.885 8.533 0.352 RESID 34 (F): HA 3.956 3.956 3.954 0.002 RESID 34 (F): CA 62.655 62.655 62.227 0.428 RESID 34 (F): CB 40.196 40.196 38.984 1.212 RESID 34 (F): H 8.409 8.409 8.429 -0.020 RESID 36 (D): HA 4.494 4.494 4.501 -0.007 RESID 36 (D): CB 40.185 40.185 40.453 -0.268 RESID 37 (L): HA 4.347 4.347 4.232 0.115 RESID 37 (L): CB 43.535 43.535 41.976 1.559 RESID 37 (L): H 7.059 7.059 7.559 -0.500 RESID 38 (G): CA 44.575 44.575 44.655 -0.080 RESID 38 (G): H 7.451 7.451 7.676 -0.225 RESID 39 (G): CA 46.469 46.469 44.495 1.974 RESID 39 (G): H 7.624 7.624 7.567 0.057 RESID 40 (S): HA 4.936 4.936 5.047 -0.111 RESID 40 (S): CB 66.690 66.690 65.176 1.514 RESID 40 (S): H 6.796 6.796 8.257 -1.461 RESID 42 (A): HA 4.194 4.194 4.171 0.023 RESID 42 (A): CB 18.306 18.306 18.703 -0.397 RESID 43 (L): HA 4.163 4.163 4.211 -0.048 RESID 43 (L): CB 41.833 41.833 41.753 0.080 RESID 44 (A): HA 3.612 3.612 3.193 0.419 RESID 44 (A): CA 54.838 54.838 54.648 0.190 RESID 44 (A): CB 18.153 18.153 17.724 0.429 RESID 44 (A): H 8.864 8.864 8.453 0.411 RESID 45 (M): HA 4.200 4.200 3.948 0.252 RESID 45 (M): CA 58.019 58.019 59.336 -1.317 RESID 45 (M): CB 31.141 31.141 32.356 -1.215 RESID 45 (M): H 7.669 7.669 7.651 0.018 RESID 46 (R): HA 4.187 4.187 4.097 0.090 RESID 46 (R): CB 29.748 29.748 29.709 0.039 RESID 46 (R): H 7.239 7.239 7.669 -0.430 RESID 47 (L): HA 3.914 3.914 4.082 -0.168 RESID 47 (L): CB 41.255 41.255 41.445 -0.190 RESID 47 (L): H 8.227 8.227 7.438 0.789 RESID 48 (I): HA 3.552 3.552 3.471 0.081 RESID 48 (I): CA 65.226 65.226 65.725 -0.499 RESID 48 (I): CB 37.672 37.672 37.307 0.365 RESID 48 (I): H 8.534 8.534 7.793 0.741 RESID 49 (A): HA 4.199 4.199 3.975 0.224 RESID 49 (A): CB 17.884 17.884 18.322 -0.438 RESID 49 (A): H 7.620 7.620 7.571 0.049 RESID 50 (R): HA 4.240 4.240 4.114 0.126 RESID 50 (R): H 7.973 7.973 7.995 -0.022 RESID 51 (I): HA 3.368 3.368 3.714 -0.346 RESID 51 (I): CA 66.422 66.422 65.465 0.957 RESID 51 (I): CB 37.825 37.825 37.587 0.238 RESID 51 (I): H 8.862 8.862 8.524 0.338 RESID 52 (R): HA 4.061 4.061 4.285 -0.224 RESID 52 (R): CA 59.614 59.614 58.913 0.702 RESID 52 (R): CB 29.519 29.519 29.620 -0.101 RESID 52 (R): H 7.861 7.861 8.216 -0.355 RESID 53 (E): HA 3.969 3.969 4.127 -0.158 RESID 53 (E): CA 59.311 59.311 59.127 0.184 RESID 53 (E): CB 30.277 30.277 29.436 0.841 RESID 53 (E): H 7.847 7.847 8.280 -0.433 RESID 54 (E): HA 4.338 4.338 4.236 0.102 RESID 54 (E): CB 30.642 30.642 30.544 0.098 RESID 54 (E): H 8.514 8.514 8.067 0.447 RESID 55 (L): HA 4.680 4.680 4.559 0.121 RESID 55 (L): CB 43.328 43.328 42.881 0.447 RESID 55 (L): H 8.658 8.658 8.305 0.353 RESID 56 (G): CA 46.596 46.596 45.980 0.616 RESID 56 (G): H 7.693 7.693 8.063 -0.370 RESID 57 (V): HA 4.417 4.417 4.433 -0.016 RESID 57 (V): CB 35.473 35.473 33.587 1.886 RESID 57 (V): H 6.534 6.534 7.221 -0.687 RESID 58 (D): HA 4.675 4.675 4.612 0.063 RESID 58 (D): CB 41.821 41.821 41.878 -0.057 RESID 58 (D): H 8.555 8.555 8.654 -0.099 RESID 59 (L): HA 4.537 4.537 4.828 -0.291 RESID 59 (L): CB 44.310 44.310 44.054 0.256 RESID 59 (L): H 8.395 8.395 8.094 0.301 RESID 60 (P): HA 4.418 4.418 4.616 -0.198 RESID 60 (P): CB 32.391 32.391 32.865 -0.474 RESID 61 (I): HA 3.635 3.635 3.809 -0.174 RESID 61 (I): CB 37.572 37.572 38.274 -0.702 RESID 61 (I): H 8.748 8.748 8.557 0.191 RESID 62 (R): HA 3.995 3.995 4.029 -0.034 RESID 62 (R): CB 29.519 29.519 29.704 -0.185 RESID 62 (R): H 8.419 8.419 8.525 -0.106 RESID 63 (Q): HA 4.027 4.027 4.180 -0.153 RESID 63 (Q): CB 28.519 28.519 28.554 -0.035 RESID 63 (Q): H 7.443 7.443 7.782 -0.339 RESID 64 (L): HA 3.834 3.834 3.995 -0.161 RESID 64 (L): CB 40.786 40.786 42.058 -1.272 RESID 64 (L): H 7.261 7.261 7.664 -0.403 RESID 65 (F): CB 38.158 38.158 39.044 -0.886 RESID 65 (F): H 7.405 7.405 8.288 -0.883 RESID 66 (S): HA 4.368 4.368 4.587 -0.219 RESID 66 (S): CB 63.456 63.456 63.849 -0.393 RESID 67 (S): HA 4.801 4.801 4.855 -0.054 RESID 67 (S): CB 64.236 64.236 64.130 0.105 RESID 67 (S): H 7.679 7.679 7.470 0.209 RESID 68 (P): HA 4.982 4.982 4.718 0.264 RESID 68 (P): CB 32.626 32.626 32.219 0.407 RESID 69 (T): HA 5.519 5.519 5.268 0.251 RESID 69 (T): CA 58.316 58.316 59.170 -0.855 RESID 69 (T): H 8.253 8.253 7.732 0.521 RESID 70 (P): HA 3.787 3.787 4.052 -0.265 RESID 70 (P): CA 65.995 65.995 65.736 0.259 RESID 70 (P): CB 32.865 32.865 31.320 1.544 RESID 71 (A): HA 4.122 4.122 4.289 -0.167 RESID 71 (A): CA 55.368 55.368 54.352 1.016 RESID 71 (A): CB 18.613 18.613 18.260 0.353 RESID 71 (A): H 8.775 8.775 7.921 0.854 RESID 72 (G): H 8.186 8.186 7.401 0.785 RESID 73 (V): HA 3.565 3.565 3.668 -0.103 RESID 73 (V): CA 66.671 66.671 65.912 0.759 RESID 73 (V): CB 31.440 31.440 30.984 0.456 RESID 73 (V): H 9.142 9.142 8.043 1.099 RESID 74 (A): HA 3.772 3.772 3.986 -0.214 RESID 74 (A): CA 55.788 55.788 55.526 0.262 RESID 74 (A): CB 18.080 18.080 18.370 -0.290 RESID 74 (A): H 8.659 8.659 8.428 0.231 RESID 75 (R): HA 4.043 4.043 4.064 -0.021 RESID 75 (R): CA 59.563 59.563 58.802 0.761 RESID 75 (R): CB 30.311 30.311 30.001 0.310 RESID 75 (R): H 7.694 7.694 7.539 0.155 RESID 76 (A): HA 4.153 4.153 4.077 0.076 RESID 76 (A): CA 54.796 54.796 55.011 -0.215 RESID 76 (A): CB 17.493 17.493 18.439 -0.947 RESID 76 (A): H 7.877 7.877 7.896 -0.019 RESID 77 (L): HA 3.974 3.974 3.933 0.041 RESID 77 (L): H 8.484 8.484 8.253 0.231 RESID 78 (A): HA 4.192 4.192 3.955 0.237 RESID 78 (A): CB 18.191 18.191 17.998 0.193 RESID 79 (A): HA 4.193 4.193 4.064 0.129 RESID 79 (A): CA 53.313 53.313 54.774 -1.461 RESID 79 (A): CB 18.379 18.379 18.229 0.150 RESID 79 (A): H 7.624 7.624 8.035 -0.411 RESID 80 (K): HA 4.241 4.241 4.071 0.170 RESID 80 (K): CA 56.363 56.363 58.959 -2.596 RESID 80 (K): CB 32.340 32.340 32.373 -0.033 RESID 80 (K): H 7.759 7.759 7.798 -0.039 RESID 81 (S): H 7.888 7.888 8.007 -0.119 RESID 83 (S): HA 4.323 4.323 4.718 -0.395 RESID 83 (S): CA 58.644 58.644 57.519 1.125 RESID 83 (S): CB 63.434 63.434 63.922 -0.489 RESID 84 (W): HA 4.645 4.645 4.503 0.142 RESID 84 (W): CB 29.473 29.473 29.868 -0.395 RESID 85 (S): HA 4.314 4.314 4.211 0.103 RESID 85 (S): CB 63.726 63.726 64.148 -0.422 RESID 87 (P): HA 4.323 4.323 4.170 0.153 RESID 87 (P): CB 31.915 31.915 32.133 -0.218 RESID 88 (Q): HA 4.242 4.242 4.233 0.009 RESID 88 (Q): CA 55.771 55.771 55.177 0.594 RESID 88 (Q): CB 29.293 29.293 29.967 -0.674 RESID 89 (F): HA 4.650 4.650 4.771 -0.121 RESID 89 (F): CB 39.577 39.577 42.119 -2.542 RESID 90 (E): HA 4.241 4.241 4.689 -0.448 RESID 90 (E): CA 56.363 56.363 55.234 1.129 RESID 90 (E): CB 30.354 30.354 32.379 -2.025 N HA C CA CB H RESID 5 (K): ----- -0.110 ----- -1.189 ----- ----- RESID 6 (A): ----- -0.131 ----- ----- -0.789 -0.081 RESID 7 (P): ----- -0.560 ----- ----- -0.439 ----- RESID 8 (E): ----- 0.454 ----- ----- 3.691 0.292 RESID 9 (S): ----- 0.191 ----- ----- 1.065 0.768 RESID 10 (A): ----- 0.034 ----- ----- 0.286 -0.366 RESID 11 (T): ----- -0.180 ----- 0.779 0.292 0.065 RESID 12 (E): ----- -0.281 ----- 1.192 0.659 0.041 RESID 13 (K): ----- -0.104 ----- 0.836 0.201 0.538 RESID 14 (V): ----- -0.123 ----- 1.037 0.528 0.144 RESID 15 (L): ----- -0.125 ----- ----- 0.585 0.516 RESID 16 (C): ----- -0.190 ----- 1.516 0.482 -0.063 RESID 17 (A): ----- 0.173 ----- 0.066 -0.597 0.180 RESID 18 (L): ----- 0.057 ----- 0.107 1.555 0.422 RESID 19 (Y): ----- -0.300 ----- ----- 2.300 0.644 RESID 20 (A): ----- -0.075 ----- 0.835 -0.209 -0.135 RESID 21 (E): ----- -0.020 ----- -0.224 0.605 ----- RESID 22 (I): ----- -0.012 ----- -1.877 -1.277 0.892 RESID 23 (L): ----- -0.125 ----- 0.065 0.319 0.435 RESID 24 (G): ----- ----- ----- 1.181 ----- -0.323 RESID 25 (V): ----- 0.111 ----- ----- 1.371 -0.041 RESID 26 (E): ----- -0.202 ----- 1.087 0.445 -0.201 RESID 27 (R): ----- -0.079 ----- ----- -0.659 0.001 RESID 28 (V): ----- -0.429 ----- 0.711 -0.633 -0.011 RESID 29 (G): ----- ----- ----- ----- ----- 0.040 RESID 30 (V): ----- -0.401 ----- 0.782 -0.433 -0.333 RESID 31 (D): ----- 0.366 ----- ----- 0.853 -0.162 RESID 32 (D): ----- 0.071 ----- ----- 0.540 -0.140 RESID 33 (A): ----- -0.491 ----- 0.287 -0.750 0.352 RESID 34 (F): ----- 0.002 ----- 0.428 1.212 -0.020 RESID 36 (D): ----- -0.007 ----- ----- -0.268 ----- RESID 37 (L): ----- 0.115 ----- ----- 1.559 -0.500 RESID 38 (G): ----- ----- ----- -0.080 ----- -0.225 RESID 39 (G): ----- ----- ----- 1.974 ----- 0.057 RESID 40 (S): ----- -0.111 ----- ----- 1.514 -1.461 RESID 42 (A): ----- 0.023 ----- ----- -0.397 ----- RESID 43 (L): ----- -0.048 ----- ----- 0.080 ----- RESID 44 (A): ----- 0.419 ----- 0.190 0.429 0.411 RESID 45 (M): ----- 0.252 ----- -1.317 -1.215 0.018 RESID 46 (R): ----- 0.090 ----- ----- 0.039 -0.430 RESID 47 (L): ----- -0.168 ----- ----- -0.190 0.789 RESID 48 (I): ----- 0.081 ----- -0.499 0.365 0.741 RESID 49 (A): ----- 0.224 ----- ----- -0.438 0.049 RESID 50 (R): ----- 0.126 ----- ----- ----- -0.022 RESID 51 (I): ----- -0.346 ----- 0.957 0.238 0.338 RESID 52 (R): ----- -0.224 ----- 0.702 -0.101 -0.355 RESID 53 (E): ----- -0.158 ----- 0.184 0.841 -0.433 RESID 54 (E): ----- 0.102 ----- ----- 0.098 0.447 RESID 55 (L): ----- 0.121 ----- ----- 0.447 0.353 RESID 56 (G): ----- ----- ----- 0.616 ----- -0.370 RESID 57 (V): ----- -0.016 ----- ----- 1.886 -0.687 RESID 58 (D): ----- 0.063 ----- ----- -0.057 -0.099 RESID 59 (L): ----- -0.291 ----- ----- 0.256 0.301 RESID 60 (P): ----- -0.198 ----- ----- -0.474 ----- RESID 61 (I): ----- -0.174 ----- ----- -0.702 0.191 RESID 62 (R): ----- -0.034 ----- ----- -0.185 -0.106 RESID 63 (Q): ----- -0.153 ----- ----- -0.035 -0.339 RESID 64 (L): ----- -0.161 ----- ----- -1.272 -0.403 RESID 65 (F): ----- ----- ----- ----- -0.886 -0.883 RESID 66 (S): ----- -0.219 ----- ----- -0.393 ----- RESID 67 (S): ----- -0.054 ----- ----- 0.105 0.209 RESID 68 (P): ----- 0.264 ----- ----- 0.407 ----- RESID 69 (T): ----- 0.251 ----- -0.855 ----- 0.521 RESID 70 (P): ----- -0.265 ----- 0.259 1.544 ----- RESID 71 (A): ----- -0.167 ----- 1.016 0.353 0.854 RESID 72 (G): ----- ----- ----- ----- ----- 0.785 RESID 73 (V): ----- -0.103 ----- 0.759 0.456 1.099 RESID 74 (A): ----- -0.214 ----- 0.262 -0.290 0.231 RESID 75 (R): ----- -0.021 ----- 0.761 0.310 0.155 RESID 76 (A): ----- 0.076 ----- -0.215 -0.947 -0.019 RESID 77 (L): ----- 0.041 ----- ----- ----- 0.231 RESID 78 (A): ----- 0.237 ----- ----- 0.193 ----- RESID 79 (A): ----- 0.129 ----- -1.461 0.150 -0.411 RESID 80 (K): ----- 0.170 ----- -2.596 -0.033 -0.039 RESID 81 (S): ----- ----- ----- ----- ----- -0.119 RESID 83 (S): ----- -0.395 ----- 1.125 -0.489 ----- RESID 84 (W): ----- 0.142 ----- ----- -0.395 ----- RESID 85 (S): ----- 0.103 ----- ----- -0.422 ----- RESID 87 (P): ----- 0.153 ----- ----- -0.218 ----- RESID 88 (Q): ----- 0.009 ----- 0.594 -0.674 ----- RESID 89 (F): ----- -0.121 ----- ----- -2.542 ----- RESID 90 (E): ----- -0.448 ----- 1.129 -2.025 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 85 Average Difference: 0.045 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.992 ppm Count: 39 Average Difference: -0.285 +/- 0.962 ppm DATA CS_STAT_INFO CB RMS: 0.949 ppm Count: 71 Average Difference: -0.110 +/- 0.950 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 65 Average Difference: -0.072 +/- 0.450 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.414 4.414 4.671 -0.257 RESID 3 (M): H 8.447 8.447 8.516 -0.069 RESID 5 (K): HA 4.253 4.253 4.508 -0.255 RESID 5 (K): CA 55.810 55.810 55.642 0.168 RESID 6 (A): HA 4.551 4.551 4.746 -0.195 RESID 6 (A): CB 17.947 17.947 20.345 -2.398 RESID 6 (A): H 8.400 8.400 8.258 0.142 RESID 7 (P): HA 4.318 4.318 4.428 -0.110 RESID 7 (P): CB 31.974 31.974 32.611 -0.637 RESID 8 (E): HA 4.366 4.366 4.404 -0.038 RESID 8 (E): CB 30.764 30.764 30.704 0.060 RESID 8 (E): H 8.738 8.738 9.284 -0.546 RESID 9 (S): HA 4.521 4.521 4.622 -0.101 RESID 9 (S): CB 65.043 65.043 64.670 0.373 RESID 9 (S): H 8.724 8.724 8.277 0.447 RESID 10 (A): HA 4.082 4.082 4.062 0.020 RESID 10 (A): CB 18.166 18.166 18.157 0.009 RESID 10 (A): H 8.547 8.547 8.723 -0.176 RESID 11 (T): HA 3.809 3.809 3.995 -0.186 RESID 11 (T): CA 66.711 66.711 65.520 1.191 RESID 11 (T): CB 68.400 68.400 68.458 -0.058 RESID 11 (T): H 8.186 8.186 8.111 0.075 RESID 12 (E): HA 3.576 3.576 3.960 -0.384 RESID 12 (E): CA 60.604 60.604 59.028 1.576 RESID 12 (E): CB 29.805 29.805 29.258 0.547 RESID 12 (E): H 8.073 8.073 7.918 0.155 RESID 13 (K): HA 3.888 3.888 4.042 -0.154 RESID 13 (K): CA 60.352 60.352 59.517 0.836 RESID 13 (K): CB 32.257 32.257 32.066 0.191 RESID 13 (K): H 8.180 8.180 7.689 0.491 RESID 14 (V): HA 3.777 3.777 3.835 -0.058 RESID 14 (V): CA 66.089 66.089 65.290 0.799 RESID 14 (V): CB 31.861 31.861 31.605 0.257 RESID 14 (V): H 7.760 7.760 7.463 0.297 RESID 15 (L): HA 3.972 3.972 4.103 -0.131 RESID 15 (L): CB 42.097 42.097 41.315 0.783 RESID 15 (L): H 8.326 8.326 7.863 0.463 RESID 16 (C): HA 3.638 3.638 3.815 -0.177 RESID 16 (C): CA 65.055 65.055 62.103 2.952 RESID 16 (C): CB 26.610 26.610 26.042 0.568 RESID 16 (C): H 8.531 8.531 8.409 0.122 RESID 17 (A): HA 4.203 4.203 4.148 0.055 RESID 17 (A): CA 55.289 55.289 55.252 0.037 RESID 17 (A): CB 17.539 17.539 18.215 -0.676 RESID 17 (A): H 7.629 7.629 7.674 -0.045 RESID 18 (L): HA 4.226 4.226 4.107 0.119 RESID 18 (L): CA 57.699 57.699 57.995 -0.296 RESID 18 (L): CB 42.382 42.382 40.917 1.465 RESID 18 (L): H 8.673 8.673 8.006 0.667 RESID 19 (Y): HA 3.976 3.976 4.286 -0.310 RESID 19 (Y): CB 39.575 39.575 37.397 2.178 RESID 19 (Y): H 9.180 9.180 8.341 0.839 RESID 20 (A): HA 3.885 3.885 3.963 -0.078 RESID 20 (A): CA 55.942 55.942 55.256 0.686 RESID 20 (A): CB 17.847 17.847 18.083 -0.236 RESID 20 (A): H 7.772 7.772 7.992 -0.220 RESID 21 (E): HA 3.995 3.995 4.085 -0.090 RESID 21 (E): CA 58.905 58.905 59.075 -0.170 RESID 21 (E): CB 30.342 30.342 29.668 0.674 RESID 22 (I): HA 3.917 3.917 3.952 -0.035 RESID 22 (I): CA 61.642 61.642 63.473 -1.831 RESID 22 (I): CB 37.107 37.107 38.349 -1.242 RESID 22 (I): H 8.299 8.299 7.379 0.920 RESID 23 (L): HA 4.134 4.134 4.320 -0.186 RESID 23 (L): CA 55.302 55.302 55.131 0.171 RESID 23 (L): CB 42.218 42.218 42.099 0.118 RESID 23 (L): H 8.477 8.477 7.854 0.623 RESID 24 (G): CA 46.801 46.801 45.719 1.082 RESID 24 (G): H 7.853 7.853 8.210 -0.357 RESID 25 (V): HA 4.590 4.590 4.476 0.114 RESID 25 (V): CB 34.203 34.203 33.492 0.711 RESID 25 (V): H 7.349 7.349 7.291 0.058 RESID 26 (E): HA 4.029 4.029 4.167 -0.138 RESID 26 (E): CA 58.870 58.870 57.870 1.000 RESID 26 (E): CB 30.613 30.613 30.100 0.513 RESID 26 (E): H 8.416 8.416 8.596 -0.180 RESID 27 (R): HA 4.464 4.464 4.431 0.033 RESID 27 (R): CB 32.007 32.007 32.630 -0.623 RESID 27 (R): H 7.729 7.729 7.555 0.174 RESID 28 (V): HA 4.077 4.077 4.533 -0.456 RESID 28 (V): CA 61.719 61.719 60.466 1.253 RESID 28 (V): CB 34.774 34.774 35.091 -0.317 RESID 28 (V): H 8.344 8.344 8.481 -0.137 RESID 29 (G): H 9.223 9.223 8.942 0.281 RESID 30 (V): HA 3.581 3.581 3.728 -0.147 RESID 30 (V): CA 64.307 64.307 64.261 0.046 RESID 30 (V): CB 31.617 31.617 31.785 -0.168 RESID 30 (V): H 8.155 8.155 8.375 -0.220 RESID 31 (D): HA 5.041 5.041 4.704 0.337 RESID 31 (D): CB 41.177 41.177 41.275 -0.098 RESID 31 (D): H 8.149 8.149 8.104 0.045 RESID 32 (D): HA 4.622 4.622 4.671 -0.049 RESID 32 (D): CB 41.799 41.799 41.259 0.540 RESID 32 (D): H 7.289 7.289 7.682 -0.393 RESID 33 (A): HA 4.093 4.093 4.455 -0.362 RESID 33 (A): CA 51.549 51.549 51.726 -0.177 RESID 33 (A): CB 19.554 19.554 19.936 -0.382 RESID 33 (A): H 8.885 8.885 8.656 0.229 RESID 34 (F): HA 3.956 3.956 4.010 -0.054 RESID 34 (F): CA 62.655 62.655 62.318 0.337 RESID 34 (F): CB 40.196 40.196 39.045 1.151 RESID 34 (F): H 8.409 8.409 8.455 -0.046 RESID 36 (D): HA 4.494 4.494 4.513 -0.019 RESID 36 (D): CB 40.185 40.185 40.777 -0.592 RESID 37 (L): HA 4.347 4.347 4.249 0.098 RESID 37 (L): CB 43.535 43.535 42.210 1.325 RESID 37 (L): H 7.059 7.059 7.429 -0.370 RESID 38 (G): CA 44.575 44.575 44.946 -0.371 RESID 38 (G): H 7.451 7.451 7.469 -0.018 RESID 39 (G): CA 46.469 46.469 44.420 2.049 RESID 39 (G): H 7.624 7.624 7.443 0.181 RESID 40 (S): HA 4.936 4.936 4.613 0.323 RESID 40 (S): CB 66.690 66.690 65.501 1.189 RESID 40 (S): H 6.796 6.796 7.980 -1.184 RESID 42 (A): HA 4.194 4.194 4.190 0.004 RESID 42 (A): CB 18.306 18.306 18.343 -0.037 RESID 43 (L): HA 4.163 4.163 4.045 0.118 RESID 43 (L): CB 41.833 41.833 41.697 0.136 RESID 44 (A): HA 3.612 3.612 3.288 0.324 RESID 44 (A): CA 54.838 54.838 54.825 0.013 RESID 44 (A): CB 18.153 18.153 17.902 0.251 RESID 44 (A): H 8.864 8.864 8.213 0.651 RESID 45 (M): HA 4.200 4.200 4.061 0.139 RESID 45 (M): CA 58.019 58.019 59.096 -1.077 RESID 45 (M): CB 31.141 31.141 32.371 -1.230 RESID 45 (M): H 7.669 7.669 7.594 0.075 RESID 46 (R): HA 4.187 4.187 4.130 0.057 RESID 46 (R): CB 29.748 29.748 29.249 0.499 RESID 46 (R): H 7.239 7.239 7.240 -0.001 RESID 47 (L): HA 3.914 3.914 4.069 -0.155 RESID 47 (L): CB 41.255 41.255 41.348 -0.093 RESID 47 (L): H 8.227 8.227 8.046 0.181 RESID 48 (I): HA 3.552 3.552 3.664 -0.112 RESID 48 (I): CA 65.226 65.226 63.374 1.852 RESID 48 (I): CB 37.672 37.672 35.920 1.752 RESID 48 (I): H 8.534 8.534 7.364 1.170 RESID 49 (A): HA 4.199 4.199 3.940 0.259 RESID 49 (A): CB 17.884 17.884 18.506 -0.622 RESID 49 (A): H 7.620 7.620 7.560 0.060 RESID 50 (R): HA 4.240 4.240 4.101 0.139 RESID 50 (R): H 7.973 7.973 8.167 -0.194 RESID 51 (I): HA 3.368 3.368 3.711 -0.343 RESID 51 (I): CA 66.422 66.422 65.518 0.904 RESID 51 (I): CB 37.825 37.825 37.653 0.172 RESID 51 (I): H 8.862 8.862 8.601 0.261 RESID 52 (R): HA 4.061 4.061 4.260 -0.199 RESID 52 (R): CA 59.614 59.614 58.786 0.828 RESID 52 (R): CB 29.519 29.519 29.695 -0.176 RESID 52 (R): H 7.861 7.861 7.742 0.118 RESID 53 (E): HA 3.969 3.969 4.181 -0.212 RESID 53 (E): CA 59.311 59.311 58.751 0.560 RESID 53 (E): CB 30.277 30.277 29.590 0.687 RESID 53 (E): H 7.847 7.847 8.061 -0.214 RESID 54 (E): HA 4.338 4.338 4.345 -0.007 RESID 54 (E): CB 30.642 30.642 30.626 0.016 RESID 54 (E): H 8.514 8.514 8.268 0.246 RESID 55 (L): HA 4.680 4.680 4.569 0.111 RESID 55 (L): CB 43.328 43.328 42.972 0.356 RESID 55 (L): H 8.658 8.658 8.290 0.368 RESID 56 (G): CA 46.596 46.596 45.732 0.864 RESID 56 (G): H 7.693 7.693 7.892 -0.199 RESID 57 (V): HA 4.417 4.417 4.469 -0.052 RESID 57 (V): CB 35.473 35.473 33.816 1.657 RESID 57 (V): H 6.534 6.534 7.183 -0.649 RESID 58 (D): HA 4.675 4.675 4.780 -0.105 RESID 58 (D): CB 41.821 41.821 40.501 1.320 RESID 58 (D): H 8.555 8.555 8.579 -0.024 RESID 59 (L): HA 4.537 4.537 4.857 -0.320 RESID 59 (L): CB 44.310 44.310 43.386 0.924 RESID 59 (L): H 8.395 8.395 7.984 0.411 RESID 60 (P): HA 4.418 4.418 4.692 -0.274 RESID 60 (P): CB 32.391 32.391 33.090 -0.699 RESID 61 (I): HA 3.635 3.635 3.818 -0.183 RESID 61 (I): CB 37.572 37.572 38.138 -0.566 RESID 61 (I): H 8.748 8.748 8.594 0.154 RESID 62 (R): HA 3.995 3.995 3.897 0.098 RESID 62 (R): CB 29.519 29.519 29.732 -0.213 RESID 62 (R): H 8.419 8.419 8.353 0.066 RESID 63 (Q): HA 4.027 4.027 4.163 -0.136 RESID 63 (Q): CB 28.519 28.519 28.922 -0.403 RESID 63 (Q): H 7.443 7.443 7.725 -0.282 RESID 64 (L): HA 3.834 3.834 4.021 -0.187 RESID 64 (L): CB 40.786 40.786 41.998 -1.212 RESID 64 (L): H 7.261 7.261 7.741 -0.480 RESID 65 (F): CB 38.158 38.158 38.962 -0.804 RESID 65 (F): H 7.405 7.405 8.224 -0.819 RESID 66 (S): HA 4.368 4.368 4.601 -0.233 RESID 66 (S): CB 63.456 63.456 64.079 -0.623 RESID 67 (S): HA 4.801 4.801 4.993 -0.192 RESID 67 (S): CB 64.236 64.236 64.160 0.076 RESID 67 (S): H 7.679 7.679 7.512 0.167 RESID 68 (P): HA 4.982 4.982 4.767 0.215 RESID 68 (P): CB 32.626 32.626 32.159 0.467 RESID 69 (T): HA 5.519 5.519 5.272 0.247 RESID 69 (T): CA 58.316 58.316 59.211 -0.895 RESID 69 (T): H 8.253 8.253 7.657 0.596 RESID 70 (P): HA 3.787 3.787 3.882 -0.095 RESID 70 (P): CA 65.995 65.995 65.536 0.459 RESID 70 (P): CB 32.865 32.865 31.220 1.645 RESID 71 (A): HA 4.122 4.122 4.255 -0.133 RESID 71 (A): CA 55.368 55.368 54.963 0.405 RESID 71 (A): CB 18.613 18.613 18.134 0.480 RESID 71 (A): H 8.775 8.775 8.452 0.323 RESID 72 (G): H 8.186 8.186 7.702 0.484 RESID 73 (V): HA 3.565 3.565 3.576 -0.011 RESID 73 (V): CA 66.671 66.671 66.352 0.319 RESID 73 (V): CB 31.440 31.440 31.630 -0.190 RESID 73 (V): H 9.142 9.142 8.202 0.940 RESID 74 (A): HA 3.772 3.772 4.011 -0.239 RESID 74 (A): CA 55.788 55.788 55.494 0.294 RESID 74 (A): CB 18.080 18.080 18.270 -0.190 RESID 74 (A): H 8.659 8.659 8.303 0.356 RESID 75 (R): HA 4.043 4.043 4.050 -0.007 RESID 75 (R): CA 59.563 59.563 58.652 0.911 RESID 75 (R): CB 30.311 30.311 30.103 0.208 RESID 75 (R): H 7.694 7.694 7.590 0.104 RESID 76 (A): HA 4.153 4.153 4.085 0.068 RESID 76 (A): CA 54.796 54.796 54.721 0.075 RESID 76 (A): CB 17.493 17.493 18.602 -1.109 RESID 76 (A): H 7.877 7.877 8.057 -0.180 RESID 77 (L): HA 3.974 3.974 4.100 -0.126 RESID 77 (L): H 8.484 8.484 8.104 0.380 RESID 78 (A): HA 4.192 4.192 4.029 0.163 RESID 78 (A): CB 18.191 18.191 17.891 0.300 RESID 79 (A): HA 4.193 4.193 4.060 0.133 RESID 79 (A): CA 53.313 53.313 54.376 -1.063 RESID 79 (A): CB 18.379 18.379 18.304 0.075 RESID 79 (A): H 7.624 7.624 7.647 -0.023 RESID 80 (K): HA 4.241 4.241 4.046 0.195 RESID 80 (K): CA 56.363 56.363 58.411 -2.048 RESID 80 (K): CB 32.340 32.340 32.211 0.129 RESID 80 (K): H 7.759 7.759 8.204 -0.445 RESID 81 (S): H 7.888 7.888 7.629 0.259 RESID 83 (S): HA 4.323 4.323 4.187 0.136 RESID 83 (S): CA 58.644 58.644 56.099 2.545 RESID 83 (S): CB 63.434 63.434 64.271 -0.837 RESID 84 (W): HA 4.645 4.645 4.557 0.088 RESID 84 (W): CB 29.473 29.473 28.961 0.512 RESID 85 (S): HA 4.314 4.314 4.242 0.072 RESID 85 (S): CB 63.726 63.726 63.859 -0.133 RESID 87 (P): HA 4.323 4.323 4.471 -0.148 RESID 87 (P): CB 31.915 31.915 32.657 -0.742 RESID 88 (Q): HA 4.242 4.242 4.104 0.138 RESID 88 (Q): CA 55.771 55.771 55.492 0.279 RESID 88 (Q): CB 29.293 29.293 28.820 0.473 RESID 89 (F): HA 4.650 4.650 4.557 0.093 RESID 89 (F): CB 39.577 39.577 39.092 0.485 RESID 90 (E): HA 4.241 4.241 4.082 0.159 RESID 90 (E): CA 56.363 56.363 57.374 -1.011 RESID 90 (E): CB 30.354 30.354 28.378 1.976 N HA C CA CB H RESID 5 (K): ----- -0.255 ----- 0.168 ----- ----- RESID 6 (A): ----- -0.195 ----- ----- -2.398 0.142 RESID 7 (P): ----- -0.110 ----- ----- -0.637 ----- RESID 8 (E): ----- -0.038 ----- ----- 0.060 -0.546 RESID 9 (S): ----- -0.101 ----- ----- 0.373 0.447 RESID 10 (A): ----- 0.020 ----- ----- 0.009 -0.176 RESID 11 (T): ----- -0.186 ----- 1.191 -0.058 0.075 RESID 12 (E): ----- -0.384 ----- 1.576 0.547 0.155 RESID 13 (K): ----- -0.154 ----- 0.836 0.191 0.491 RESID 14 (V): ----- -0.058 ----- 0.799 0.257 0.297 RESID 15 (L): ----- -0.131 ----- ----- 0.783 0.463 RESID 16 (C): ----- -0.177 ----- 2.952 0.568 0.122 RESID 17 (A): ----- 0.055 ----- 0.037 -0.676 -0.045 RESID 18 (L): ----- 0.119 ----- -0.296 1.465 0.667 RESID 19 (Y): ----- -0.310 ----- ----- 2.178 0.839 RESID 20 (A): ----- -0.078 ----- 0.686 -0.236 -0.220 RESID 21 (E): ----- -0.090 ----- -0.170 0.674 ----- RESID 22 (I): ----- -0.035 ----- -1.831 -1.242 0.920 RESID 23 (L): ----- -0.186 ----- 0.171 0.118 0.623 RESID 24 (G): ----- ----- ----- 1.082 ----- -0.357 RESID 25 (V): ----- 0.114 ----- ----- 0.711 0.058 RESID 26 (E): ----- -0.138 ----- 1.000 0.513 -0.180 RESID 27 (R): ----- 0.033 ----- ----- -0.623 0.174 RESID 28 (V): ----- -0.456 ----- 1.253 -0.317 -0.137 RESID 29 (G): ----- ----- ----- ----- ----- 0.281 RESID 30 (V): ----- -0.147 ----- 0.046 -0.168 -0.220 RESID 31 (D): ----- 0.337 ----- ----- -0.098 0.045 RESID 32 (D): ----- -0.049 ----- ----- 0.540 -0.393 RESID 33 (A): ----- -0.362 ----- -0.177 -0.382 0.229 RESID 34 (F): ----- -0.054 ----- 0.337 1.151 -0.046 RESID 36 (D): ----- -0.019 ----- ----- -0.592 ----- RESID 37 (L): ----- 0.098 ----- ----- 1.325 -0.370 RESID 38 (G): ----- ----- ----- -0.371 ----- -0.018 RESID 39 (G): ----- ----- ----- 2.049 ----- 0.181 RESID 40 (S): ----- 0.323 ----- ----- 1.189 -1.184 RESID 42 (A): ----- 0.004 ----- ----- -0.037 ----- RESID 43 (L): ----- 0.118 ----- ----- 0.136 ----- RESID 44 (A): ----- 0.324 ----- 0.013 0.251 0.651 RESID 45 (M): ----- 0.139 ----- -1.077 -1.230 0.075 RESID 46 (R): ----- 0.057 ----- ----- 0.499 -0.001 RESID 47 (L): ----- -0.155 ----- ----- -0.093 0.181 RESID 48 (I): ----- -0.112 ----- 1.852 1.752 1.170 RESID 49 (A): ----- 0.259 ----- ----- -0.622 0.060 RESID 50 (R): ----- 0.139 ----- ----- ----- -0.194 RESID 51 (I): ----- -0.343 ----- 0.904 0.172 0.261 RESID 52 (R): ----- -0.199 ----- 0.828 -0.176 0.118 RESID 53 (E): ----- -0.212 ----- 0.560 0.687 -0.214 RESID 54 (E): ----- -0.007 ----- ----- 0.016 0.246 RESID 55 (L): ----- 0.111 ----- ----- 0.356 0.368 RESID 56 (G): ----- ----- ----- 0.864 ----- -0.199 RESID 57 (V): ----- -0.052 ----- ----- 1.657 -0.649 RESID 58 (D): ----- -0.105 ----- ----- 1.320 -0.024 RESID 59 (L): ----- -0.320 ----- ----- 0.924 0.411 RESID 60 (P): ----- -0.274 ----- ----- -0.699 ----- RESID 61 (I): ----- -0.183 ----- ----- -0.566 0.154 RESID 62 (R): ----- 0.098 ----- ----- -0.213 0.066 RESID 63 (Q): ----- -0.136 ----- ----- -0.403 -0.282 RESID 64 (L): ----- -0.187 ----- ----- -1.212 -0.480 RESID 65 (F): ----- ----- ----- ----- -0.804 -0.819 RESID 66 (S): ----- -0.233 ----- ----- -0.623 ----- RESID 67 (S): ----- -0.192 ----- ----- 0.076 0.167 RESID 68 (P): ----- 0.215 ----- ----- 0.467 ----- RESID 69 (T): ----- 0.247 ----- -0.895 ----- 0.596 RESID 70 (P): ----- -0.095 ----- 0.459 1.645 ----- RESID 71 (A): ----- -0.133 ----- 0.405 0.480 0.323 RESID 72 (G): ----- ----- ----- ----- ----- 0.484 RESID 73 (V): ----- -0.011 ----- 0.319 -0.190 0.940 RESID 74 (A): ----- -0.239 ----- 0.294 -0.190 0.356 RESID 75 (R): ----- -0.007 ----- 0.911 0.208 0.104 RESID 76 (A): ----- 0.068 ----- 0.075 -1.109 -0.180 RESID 77 (L): ----- -0.126 ----- ----- ----- 0.380 RESID 78 (A): ----- 0.163 ----- ----- 0.300 ----- RESID 79 (A): ----- 0.133 ----- -1.063 0.075 -0.023 RESID 80 (K): ----- 0.195 ----- -2.048 0.129 -0.445 RESID 81 (S): ----- ----- ----- ----- ----- 0.259 RESID 83 (S): ----- 0.136 ----- 2.545 -0.837 ----- RESID 84 (W): ----- 0.088 ----- ----- 0.512 ----- RESID 85 (S): ----- 0.072 ----- ----- -0.133 ----- RESID 87 (P): ----- -0.148 ----- ----- -0.742 ----- RESID 88 (Q): ----- 0.138 ----- 0.279 0.473 ----- RESID 89 (F): ----- 0.093 ----- ----- 0.485 ----- RESID 90 (E): ----- 0.159 ----- -1.011 1.976 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 85 Average Difference: 0.040 +/- 0.251 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: 1.114 ppm Count: 39 Average Difference: -0.399 +/- 1.054 ppm DATA CS_STAT_INFO CB RMS: 0.831 ppm Count: 71 Average Difference: -0.140 +/- 0.824 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 65 Average Difference: -0.094 +/- 0.417 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.414 4.414 4.644 -0.230 RESID 3 (M): H 8.447 8.447 8.375 0.072 RESID 5 (K): HA 4.253 4.253 4.408 -0.155 RESID 5 (K): CA 55.810 55.810 55.832 -0.022 RESID 6 (A): HA 4.551 4.551 4.742 -0.191 RESID 6 (A): CB 17.947 17.947 19.477 -1.530 RESID 6 (A): H 8.400 8.400 8.145 0.255 RESID 7 (P): HA 4.318 4.318 4.542 -0.224 RESID 7 (P): CB 31.974 31.974 32.737 -0.763 RESID 8 (E): HA 4.366 4.366 4.371 -0.005 RESID 8 (E): CB 30.764 30.764 30.428 0.336 RESID 8 (E): H 8.738 8.738 9.047 -0.309 RESID 9 (S): HA 4.521 4.521 4.613 -0.092 RESID 9 (S): CB 65.043 65.043 64.379 0.664 RESID 9 (S): H 8.724 8.724 8.435 0.289 RESID 10 (A): HA 4.082 4.082 4.102 -0.020 RESID 10 (A): CB 18.166 18.166 18.523 -0.357 RESID 10 (A): H 8.547 8.547 8.950 -0.403 RESID 11 (T): HA 3.809 3.809 4.030 -0.221 RESID 11 (T): CA 66.711 66.711 66.268 0.443 RESID 11 (T): CB 68.400 68.400 68.513 -0.113 RESID 11 (T): H 8.186 8.186 7.627 0.559 RESID 12 (E): HA 3.576 3.576 3.937 -0.361 RESID 12 (E): CA 60.604 60.604 59.494 1.110 RESID 12 (E): CB 29.805 29.805 29.125 0.680 RESID 12 (E): H 8.073 8.073 7.741 0.332 RESID 13 (K): HA 3.888 3.888 4.031 -0.143 RESID 13 (K): CA 60.352 60.352 59.494 0.858 RESID 13 (K): CB 32.257 32.257 31.983 0.274 RESID 13 (K): H 8.180 8.180 7.693 0.487 RESID 14 (V): HA 3.777 3.777 3.862 -0.085 RESID 14 (V): CA 66.089 66.089 65.350 0.739 RESID 14 (V): CB 31.861 31.861 31.791 0.070 RESID 14 (V): H 7.760 7.760 7.515 0.245 RESID 15 (L): HA 3.972 3.972 4.030 -0.058 RESID 15 (L): CB 42.097 42.097 41.440 0.657 RESID 15 (L): H 8.326 8.326 7.670 0.656 RESID 16 (C): HA 3.638 3.638 3.815 -0.177 RESID 16 (C): CA 65.055 65.055 61.843 3.212 RESID 16 (C): CB 26.610 26.610 26.093 0.516 RESID 16 (C): H 8.531 8.531 8.507 0.024 RESID 17 (A): HA 4.203 4.203 4.055 0.148 RESID 17 (A): CA 55.289 55.289 55.240 0.049 RESID 17 (A): CB 17.539 17.539 18.332 -0.793 RESID 17 (A): H 7.629 7.629 7.563 0.066 RESID 18 (L): HA 4.226 4.226 4.210 0.016 RESID 18 (L): CA 57.699 57.699 56.913 0.786 RESID 18 (L): CB 42.382 42.382 40.487 1.895 RESID 18 (L): H 8.673 8.673 8.084 0.589 RESID 19 (Y): HA 3.976 3.976 4.306 -0.330 RESID 19 (Y): CB 39.575 39.575 37.271 2.304 RESID 19 (Y): H 9.180 9.180 8.643 0.537 RESID 20 (A): HA 3.885 3.885 3.958 -0.073 RESID 20 (A): CA 55.942 55.942 55.211 0.731 RESID 20 (A): CB 17.847 17.847 18.087 -0.240 RESID 20 (A): H 7.772 7.772 8.046 -0.274 RESID 21 (E): HA 3.995 3.995 4.034 -0.039 RESID 21 (E): CA 58.905 58.905 59.169 -0.264 RESID 21 (E): CB 30.342 30.342 29.808 0.534 RESID 22 (I): HA 3.917 3.917 3.880 0.037 RESID 22 (I): CA 61.642 61.642 64.190 -2.548 RESID 22 (I): CB 37.107 37.107 38.522 -1.415 RESID 22 (I): H 8.299 8.299 7.552 0.747 RESID 23 (L): HA 4.134 4.134 4.256 -0.122 RESID 23 (L): CA 55.302 55.302 55.232 0.070 RESID 23 (L): CB 42.218 42.218 41.970 0.248 RESID 23 (L): H 8.477 8.477 8.050 0.427 RESID 24 (G): CA 46.801 46.801 45.587 1.214 RESID 24 (G): H 7.853 7.853 8.164 -0.311 RESID 25 (V): HA 4.590 4.590 4.511 0.079 RESID 25 (V): CB 34.203 34.203 33.148 1.055 RESID 25 (V): H 7.349 7.349 7.422 -0.073 RESID 26 (E): HA 4.029 4.029 4.183 -0.154 RESID 26 (E): CA 58.870 58.870 58.041 0.829 RESID 26 (E): CB 30.613 30.613 30.238 0.375 RESID 26 (E): H 8.416 8.416 8.585 -0.169 RESID 27 (R): HA 4.464 4.464 4.457 0.007 RESID 27 (R): CB 32.007 32.007 32.584 -0.577 RESID 27 (R): H 7.729 7.729 7.605 0.124 RESID 28 (V): HA 4.077 4.077 4.567 -0.490 RESID 28 (V): CA 61.719 61.719 60.697 1.022 RESID 28 (V): CB 34.774 34.774 35.444 -0.670 RESID 28 (V): H 8.344 8.344 8.457 -0.113 RESID 29 (G): H 9.223 9.223 9.114 0.109 RESID 30 (V): HA 3.581 3.581 3.843 -0.262 RESID 30 (V): CA 64.307 64.307 63.735 0.572 RESID 30 (V): CB 31.617 31.617 31.480 0.137 RESID 30 (V): H 8.155 8.155 8.638 -0.483 RESID 31 (D): HA 5.041 5.041 4.704 0.337 RESID 31 (D): CB 41.177 41.177 41.421 -0.244 RESID 31 (D): H 8.149 8.149 8.215 -0.066 RESID 32 (D): HA 4.622 4.622 4.630 -0.008 RESID 32 (D): CB 41.799 41.799 40.889 0.910 RESID 32 (D): H 7.289 7.289 7.630 -0.341 RESID 33 (A): HA 4.093 4.093 4.662 -0.569 RESID 33 (A): CA 51.549 51.549 51.794 -0.245 RESID 33 (A): CB 19.554 19.554 20.182 -0.628 RESID 33 (A): H 8.885 8.885 8.625 0.260 RESID 34 (F): HA 3.956 3.956 3.916 0.040 RESID 34 (F): CA 62.655 62.655 62.259 0.396 RESID 34 (F): CB 40.196 40.196 39.410 0.786 RESID 34 (F): H 8.409 8.409 8.954 -0.545 RESID 36 (D): HA 4.494 4.494 4.545 -0.051 RESID 36 (D): CB 40.185 40.185 40.822 -0.637 RESID 37 (L): HA 4.347 4.347 4.227 0.120 RESID 37 (L): CB 43.535 43.535 42.221 1.314 RESID 37 (L): H 7.059 7.059 7.666 -0.607 RESID 38 (G): CA 44.575 44.575 44.648 -0.073 RESID 38 (G): H 7.451 7.451 7.570 -0.119 RESID 39 (G): CA 46.469 46.469 44.449 2.020 RESID 39 (G): H 7.624 7.624 7.593 0.031 RESID 40 (S): HA 4.936 4.936 5.015 -0.079 RESID 40 (S): CB 66.690 66.690 66.514 0.175 RESID 40 (S): H 6.796 6.796 8.100 -1.304 RESID 42 (A): HA 4.194 4.194 4.176 0.018 RESID 42 (A): CB 18.306 18.306 17.932 0.374 RESID 43 (L): HA 4.163 4.163 4.128 0.035 RESID 43 (L): CB 41.833 41.833 41.451 0.382 RESID 44 (A): HA 3.612 3.612 3.331 0.281 RESID 44 (A): CA 54.838 54.838 54.776 0.062 RESID 44 (A): CB 18.153 18.153 18.025 0.128 RESID 44 (A): H 8.864 8.864 8.295 0.569 RESID 45 (M): HA 4.200 4.200 3.970 0.230 RESID 45 (M): CA 58.019 58.019 59.306 -1.287 RESID 45 (M): CB 31.141 31.141 32.631 -1.490 RESID 45 (M): H 7.669 7.669 7.638 0.031 RESID 46 (R): HA 4.187 4.187 4.131 0.056 RESID 46 (R): CB 29.748 29.748 29.479 0.269 RESID 46 (R): H 7.239 7.239 7.644 -0.405 RESID 47 (L): HA 3.914 3.914 4.000 -0.086 RESID 47 (L): CB 41.255 41.255 41.299 -0.044 RESID 47 (L): H 8.227 8.227 8.108 0.119 RESID 48 (I): HA 3.552 3.552 3.558 -0.006 RESID 48 (I): CA 65.226 65.226 64.757 0.469 RESID 48 (I): CB 37.672 37.672 37.145 0.527 RESID 48 (I): H 8.534 8.534 7.195 1.339 RESID 49 (A): HA 4.199 4.199 3.990 0.209 RESID 49 (A): CB 17.884 17.884 18.164 -0.280 RESID 49 (A): H 7.620 7.620 7.459 0.161 RESID 50 (R): HA 4.240 4.240 4.350 -0.110 RESID 50 (R): H 7.973 7.973 7.978 -0.005 RESID 51 (I): HA 3.368 3.368 3.672 -0.304 RESID 51 (I): CA 66.422 66.422 65.438 0.984 RESID 51 (I): CB 37.825 37.825 37.482 0.343 RESID 51 (I): H 8.862 8.862 8.261 0.601 RESID 52 (R): HA 4.061 4.061 4.211 -0.150 RESID 52 (R): CA 59.614 59.614 58.859 0.755 RESID 52 (R): CB 29.519 29.519 29.508 0.011 RESID 52 (R): H 7.861 7.861 7.871 -0.010 RESID 53 (E): HA 3.969 3.969 4.040 -0.071 RESID 53 (E): CA 59.311 59.311 59.532 -0.221 RESID 53 (E): CB 30.277 30.277 29.479 0.798 RESID 53 (E): H 7.847 7.847 8.119 -0.272 RESID 54 (E): HA 4.338 4.338 4.270 0.068 RESID 54 (E): CB 30.642 30.642 30.244 0.398 RESID 54 (E): H 8.514 8.514 7.932 0.582 RESID 55 (L): HA 4.680 4.680 4.464 0.216 RESID 55 (L): CB 43.328 43.328 42.797 0.531 RESID 55 (L): H 8.658 8.658 8.417 0.241 RESID 56 (G): CA 46.596 46.596 45.951 0.645 RESID 56 (G): H 7.693 7.693 8.259 -0.566 RESID 57 (V): HA 4.417 4.417 4.513 -0.096 RESID 57 (V): CB 35.473 35.473 34.644 0.829 RESID 57 (V): H 6.534 6.534 7.219 -0.685 RESID 58 (D): HA 4.675 4.675 4.707 -0.032 RESID 58 (D): CB 41.821 41.821 43.131 -1.310 RESID 58 (D): H 8.555 8.555 8.416 0.139 RESID 59 (L): HA 4.537 4.537 4.611 -0.074 RESID 59 (L): CB 44.310 44.310 45.418 -1.108 RESID 59 (L): H 8.395 8.395 8.187 0.208 RESID 60 (P): HA 4.418 4.418 4.601 -0.183 RESID 60 (P): CB 32.391 32.391 32.984 -0.593 RESID 61 (I): HA 3.635 3.635 3.428 0.207 RESID 61 (I): CB 37.572 37.572 38.048 -0.476 RESID 61 (I): H 8.748 8.748 8.555 0.193 RESID 62 (R): HA 3.995 3.995 4.046 -0.051 RESID 62 (R): CB 29.519 29.519 29.688 -0.169 RESID 62 (R): H 8.419 8.419 8.152 0.267 RESID 63 (Q): HA 4.027 4.027 4.147 -0.120 RESID 63 (Q): CB 28.519 28.519 28.100 0.419 RESID 63 (Q): H 7.443 7.443 7.604 -0.161 RESID 64 (L): HA 3.834 3.834 4.000 -0.166 RESID 64 (L): CB 40.786 40.786 41.702 -0.916 RESID 64 (L): H 7.261 7.261 7.312 -0.051 RESID 65 (F): CB 38.158 38.158 38.446 -0.288 RESID 65 (F): H 7.405 7.405 7.737 -0.332 RESID 66 (S): HA 4.368 4.368 4.574 -0.206 RESID 66 (S): CB 63.456 63.456 63.914 -0.458 RESID 67 (S): HA 4.801 4.801 4.979 -0.178 RESID 67 (S): CB 64.236 64.236 63.790 0.446 RESID 67 (S): H 7.679 7.679 7.602 0.077 RESID 68 (P): HA 4.982 4.982 4.720 0.262 RESID 68 (P): CB 32.626 32.626 32.445 0.181 RESID 69 (T): HA 5.519 5.519 5.399 0.120 RESID 69 (T): CA 58.316 58.316 58.957 -0.641 RESID 69 (T): H 8.253 8.253 7.737 0.516 RESID 70 (P): HA 3.787 3.787 3.919 -0.132 RESID 70 (P): CA 65.995 65.995 65.640 0.355 RESID 70 (P): CB 32.865 32.865 31.216 1.649 RESID 71 (A): HA 4.122 4.122 4.299 -0.177 RESID 71 (A): CA 55.368 55.368 54.846 0.522 RESID 71 (A): CB 18.613 18.613 18.266 0.347 RESID 71 (A): H 8.775 8.775 7.573 1.202 RESID 72 (G): H 8.186 8.186 7.748 0.438 RESID 73 (V): HA 3.565 3.565 3.722 -0.157 RESID 73 (V): CA 66.671 66.671 65.500 1.171 RESID 73 (V): CB 31.440 31.440 30.968 0.472 RESID 73 (V): H 9.142 9.142 8.037 1.105 RESID 74 (A): HA 3.772 3.772 3.955 -0.183 RESID 74 (A): CA 55.788 55.788 55.567 0.221 RESID 74 (A): CB 18.080 18.080 18.639 -0.559 RESID 74 (A): H 8.659 8.659 8.425 0.234 RESID 75 (R): HA 4.043 4.043 4.049 -0.006 RESID 75 (R): CA 59.563 59.563 58.964 0.599 RESID 75 (R): CB 30.311 30.311 29.845 0.466 RESID 75 (R): H 7.694 7.694 8.326 -0.632 RESID 76 (A): HA 4.153 4.153 4.083 0.070 RESID 76 (A): CA 54.796 54.796 55.074 -0.278 RESID 76 (A): CB 17.493 17.493 18.556 -1.063 RESID 76 (A): H 7.877 7.877 7.712 0.165 RESID 77 (L): HA 3.974 3.974 4.016 -0.042 RESID 77 (L): H 8.484 8.484 8.192 0.292 RESID 78 (A): HA 4.192 4.192 3.892 0.300 RESID 78 (A): CB 18.191 18.191 18.282 -0.091 RESID 79 (A): HA 4.193 4.193 4.021 0.172 RESID 79 (A): CA 53.313 53.313 54.930 -1.617 RESID 79 (A): CB 18.379 18.379 18.133 0.246 RESID 79 (A): H 7.624 7.624 7.740 -0.116 RESID 80 (K): HA 4.241 4.241 4.042 0.199 RESID 80 (K): CA 56.363 56.363 59.124 -2.761 RESID 80 (K): CB 32.340 32.340 32.468 -0.128 RESID 80 (K): H 7.759 7.759 8.109 -0.350 RESID 81 (S): H 7.888 7.888 8.117 -0.229 RESID 83 (S): HA 4.323 4.323 4.585 -0.262 RESID 83 (S): CA 58.644 58.644 57.838 0.806 RESID 83 (S): CB 63.434 63.434 64.109 -0.675 RESID 84 (W): HA 4.645 4.645 4.293 0.352 RESID 84 (W): CB 29.473 29.473 29.633 -0.160 RESID 85 (S): HA 4.314 4.314 4.198 0.116 RESID 85 (S): CB 63.726 63.726 62.712 1.014 RESID 87 (P): HA 4.323 4.323 4.281 0.042 RESID 87 (P): CB 31.915 31.915 32.364 -0.449 RESID 88 (Q): HA 4.242 4.242 4.024 0.218 RESID 88 (Q): CA 55.771 55.771 56.543 -0.772 RESID 88 (Q): CB 29.293 29.293 29.004 0.289 RESID 89 (F): HA 4.650 4.650 4.602 0.048 RESID 89 (F): CB 39.577 39.577 39.364 0.214 RESID 90 (E): HA 4.241 4.241 4.531 -0.290 RESID 90 (E): CA 56.363 56.363 56.184 0.179 RESID 90 (E): CB 30.354 30.354 30.414 -0.060 N HA C CA CB H RESID 5 (K): ----- -0.155 ----- -0.022 ----- ----- RESID 6 (A): ----- -0.191 ----- ----- -1.530 0.255 RESID 7 (P): ----- -0.224 ----- ----- -0.763 ----- RESID 8 (E): ----- -0.005 ----- ----- 0.336 -0.309 RESID 9 (S): ----- -0.092 ----- ----- 0.664 0.289 RESID 10 (A): ----- -0.020 ----- ----- -0.357 -0.403 RESID 11 (T): ----- -0.221 ----- 0.443 -0.113 0.559 RESID 12 (E): ----- -0.361 ----- 1.110 0.680 0.332 RESID 13 (K): ----- -0.143 ----- 0.858 0.274 0.487 RESID 14 (V): ----- -0.085 ----- 0.739 0.070 0.245 RESID 15 (L): ----- -0.058 ----- ----- 0.657 0.656 RESID 16 (C): ----- -0.177 ----- 3.212 0.516 0.024 RESID 17 (A): ----- 0.148 ----- 0.049 -0.793 0.066 RESID 18 (L): ----- 0.016 ----- 0.786 1.895 0.589 RESID 19 (Y): ----- -0.330 ----- ----- 2.304 0.537 RESID 20 (A): ----- -0.073 ----- 0.731 -0.240 -0.274 RESID 21 (E): ----- -0.039 ----- -0.264 0.534 ----- RESID 22 (I): ----- 0.037 ----- -2.548 -1.415 0.747 RESID 23 (L): ----- -0.122 ----- 0.070 0.248 0.427 RESID 24 (G): ----- ----- ----- 1.214 ----- -0.311 RESID 25 (V): ----- 0.079 ----- ----- 1.055 -0.073 RESID 26 (E): ----- -0.154 ----- 0.829 0.375 -0.169 RESID 27 (R): ----- 0.007 ----- ----- -0.577 0.124 RESID 28 (V): ----- -0.490 ----- 1.022 -0.670 -0.113 RESID 29 (G): ----- ----- ----- ----- ----- 0.109 RESID 30 (V): ----- -0.262 ----- 0.572 0.137 -0.483 RESID 31 (D): ----- 0.337 ----- ----- -0.244 -0.066 RESID 32 (D): ----- -0.008 ----- ----- 0.910 -0.341 RESID 33 (A): ----- -0.569 ----- -0.245 -0.628 0.260 RESID 34 (F): ----- 0.040 ----- 0.396 0.786 -0.545 RESID 36 (D): ----- -0.051 ----- ----- -0.637 ----- RESID 37 (L): ----- 0.120 ----- ----- 1.314 -0.607 RESID 38 (G): ----- ----- ----- -0.073 ----- -0.119 RESID 39 (G): ----- ----- ----- 2.020 ----- 0.031 RESID 40 (S): ----- -0.079 ----- ----- 0.175 -1.304 RESID 42 (A): ----- 0.018 ----- ----- 0.374 ----- RESID 43 (L): ----- 0.035 ----- ----- 0.382 ----- RESID 44 (A): ----- 0.281 ----- 0.062 0.128 0.569 RESID 45 (M): ----- 0.230 ----- -1.287 -1.490 0.031 RESID 46 (R): ----- 0.056 ----- ----- 0.269 -0.405 RESID 47 (L): ----- -0.086 ----- ----- -0.044 0.119 RESID 48 (I): ----- -0.006 ----- 0.469 0.527 1.339 RESID 49 (A): ----- 0.209 ----- ----- -0.280 0.161 RESID 50 (R): ----- -0.110 ----- ----- ----- -0.005 RESID 51 (I): ----- -0.304 ----- 0.984 0.343 0.601 RESID 52 (R): ----- -0.150 ----- 0.755 0.011 -0.010 RESID 53 (E): ----- -0.071 ----- -0.221 0.798 -0.272 RESID 54 (E): ----- 0.068 ----- ----- 0.398 0.582 RESID 55 (L): ----- 0.216 ----- ----- 0.531 0.241 RESID 56 (G): ----- ----- ----- 0.645 ----- -0.566 RESID 57 (V): ----- -0.096 ----- ----- 0.829 -0.685 RESID 58 (D): ----- -0.032 ----- ----- -1.310 0.139 RESID 59 (L): ----- -0.074 ----- ----- -1.108 0.208 RESID 60 (P): ----- -0.183 ----- ----- -0.593 ----- RESID 61 (I): ----- 0.207 ----- ----- -0.476 0.193 RESID 62 (R): ----- -0.051 ----- ----- -0.169 0.267 RESID 63 (Q): ----- -0.120 ----- ----- 0.419 -0.161 RESID 64 (L): ----- -0.166 ----- ----- -0.916 -0.051 RESID 65 (F): ----- ----- ----- ----- -0.288 -0.332 RESID 66 (S): ----- -0.206 ----- ----- -0.458 ----- RESID 67 (S): ----- -0.178 ----- ----- 0.446 0.077 RESID 68 (P): ----- 0.262 ----- ----- 0.181 ----- RESID 69 (T): ----- 0.120 ----- -0.641 ----- 0.516 RESID 70 (P): ----- -0.132 ----- 0.355 1.649 ----- RESID 71 (A): ----- -0.177 ----- 0.522 0.347 1.202 RESID 72 (G): ----- ----- ----- ----- ----- 0.438 RESID 73 (V): ----- -0.157 ----- 1.171 0.472 1.105 RESID 74 (A): ----- -0.183 ----- 0.221 -0.559 0.234 RESID 75 (R): ----- -0.006 ----- 0.599 0.466 -0.632 RESID 76 (A): ----- 0.070 ----- -0.278 -1.063 0.165 RESID 77 (L): ----- -0.042 ----- ----- ----- 0.292 RESID 78 (A): ----- 0.300 ----- ----- -0.091 ----- RESID 79 (A): ----- 0.172 ----- -1.617 0.246 -0.116 RESID 80 (K): ----- 0.199 ----- -2.761 -0.128 -0.350 RESID 81 (S): ----- ----- ----- ----- ----- -0.229 RESID 83 (S): ----- -0.262 ----- 0.806 -0.675 ----- RESID 84 (W): ----- 0.352 ----- ----- -0.160 ----- RESID 85 (S): ----- 0.116 ----- ----- 1.014 ----- RESID 87 (P): ----- 0.042 ----- ----- -0.449 ----- RESID 88 (Q): ----- 0.218 ----- -0.772 0.289 ----- RESID 89 (F): ----- 0.048 ----- ----- 0.214 ----- RESID 90 (E): ----- -0.290 ----- 0.179 -0.060 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 85 Average Difference: 0.038 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.094 ppm Count: 39 Average Difference: -0.259 +/- 1.077 ppm DATA CS_STAT_INFO CB RMS: 0.746 ppm Count: 71 Average Difference: -0.070 +/- 0.748 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 65 Average Difference: -0.082 +/- 0.462 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.414 4.414 4.688 -0.274 RESID 3 (M): H 8.447 8.447 7.678 0.769 RESID 5 (K): HA 4.253 4.253 4.057 0.196 RESID 5 (K): CA 55.810 55.810 57.458 -1.648 RESID 6 (A): HA 4.551 4.551 4.207 0.344 RESID 6 (A): CB 17.947 17.947 17.494 0.453 RESID 6 (A): H 8.400 8.400 7.769 0.631 RESID 7 (P): HA 4.318 4.318 4.337 -0.019 RESID 7 (P): CB 31.974 31.974 31.934 0.040 RESID 8 (E): HA 4.366 4.366 4.410 -0.044 RESID 8 (E): CB 30.764 30.764 27.770 2.994 RESID 8 (E): H 8.738 8.738 8.404 0.334 RESID 9 (S): HA 4.521 4.521 4.358 0.163 RESID 9 (S): CB 65.043 65.043 64.179 0.864 RESID 9 (S): H 8.724 8.724 7.846 0.878 RESID 10 (A): HA 4.082 4.082 4.066 0.016 RESID 10 (A): CB 18.166 18.166 18.272 -0.106 RESID 10 (A): H 8.547 8.547 8.692 -0.145 RESID 11 (T): HA 3.809 3.809 4.103 -0.294 RESID 11 (T): CA 66.711 66.711 65.378 1.333 RESID 11 (T): CB 68.400 68.400 68.122 0.278 RESID 11 (T): H 8.186 8.186 8.148 0.038 RESID 12 (E): HA 3.576 3.576 3.984 -0.408 RESID 12 (E): CA 60.604 60.604 59.502 1.102 RESID 12 (E): CB 29.805 29.805 29.076 0.729 RESID 12 (E): H 8.073 8.073 7.858 0.215 RESID 13 (K): HA 3.888 3.888 4.111 -0.223 RESID 13 (K): CA 60.352 60.352 59.498 0.855 RESID 13 (K): CB 32.257 32.257 32.171 0.086 RESID 13 (K): H 8.180 8.180 7.910 0.270 RESID 14 (V): HA 3.777 3.777 3.838 -0.061 RESID 14 (V): CA 66.089 66.089 65.624 0.465 RESID 14 (V): CB 31.861 31.861 31.792 0.069 RESID 14 (V): H 7.760 7.760 7.368 0.392 RESID 15 (L): HA 3.972 3.972 4.085 -0.113 RESID 15 (L): CB 42.097 42.097 41.298 0.799 RESID 15 (L): H 8.326 8.326 7.524 0.802 RESID 16 (C): HA 3.638 3.638 3.845 -0.207 RESID 16 (C): CA 65.055 65.055 63.995 1.060 RESID 16 (C): CB 26.610 26.610 26.387 0.224 RESID 16 (C): H 8.531 8.531 8.160 0.371 RESID 17 (A): HA 4.203 4.203 4.152 0.051 RESID 17 (A): CA 55.289 55.289 55.302 -0.013 RESID 17 (A): CB 17.539 17.539 18.258 -0.719 RESID 17 (A): H 7.629 7.629 7.775 -0.146 RESID 18 (L): HA 4.226 4.226 4.336 -0.110 RESID 18 (L): CA 57.699 57.699 57.083 0.616 RESID 18 (L): CB 42.382 42.382 40.773 1.609 RESID 18 (L): H 8.673 8.673 8.071 0.602 RESID 19 (Y): HA 3.976 3.976 4.291 -0.315 RESID 19 (Y): CB 39.575 39.575 37.332 2.243 RESID 19 (Y): H 9.180 9.180 8.727 0.453 RESID 20 (A): HA 3.885 3.885 3.963 -0.078 RESID 20 (A): CA 55.942 55.942 55.234 0.708 RESID 20 (A): CB 17.847 17.847 18.035 -0.188 RESID 20 (A): H 7.772 7.772 7.903 -0.131 RESID 21 (E): HA 3.995 3.995 4.057 -0.062 RESID 21 (E): CA 58.905 58.905 59.255 -0.350 RESID 21 (E): CB 30.342 30.342 29.656 0.686 RESID 22 (I): HA 3.917 3.917 3.978 -0.061 RESID 22 (I): CA 61.642 61.642 64.237 -2.595 RESID 22 (I): CB 37.107 37.107 38.754 -1.647 RESID 22 (I): H 8.299 8.299 7.641 0.658 RESID 23 (L): HA 4.134 4.134 4.162 -0.028 RESID 23 (L): CA 55.302 55.302 55.794 -0.492 RESID 23 (L): CB 42.218 42.218 41.912 0.306 RESID 23 (L): H 8.477 8.477 8.390 0.087 RESID 24 (G): CA 46.801 46.801 45.532 1.269 RESID 24 (G): H 7.853 7.853 8.210 -0.357 RESID 25 (V): HA 4.590 4.590 4.452 0.138 RESID 25 (V): CB 34.203 34.203 33.049 1.154 RESID 25 (V): H 7.349 7.349 7.381 -0.032 RESID 26 (E): HA 4.029 4.029 4.211 -0.182 RESID 26 (E): CA 58.870 58.870 57.824 1.046 RESID 26 (E): CB 30.613 30.613 30.183 0.430 RESID 26 (E): H 8.416 8.416 8.709 -0.293 RESID 27 (R): HA 4.464 4.464 4.540 -0.076 RESID 27 (R): CB 32.007 32.007 32.152 -0.145 RESID 27 (R): H 7.729 7.729 7.704 0.025 RESID 28 (V): HA 4.077 4.077 4.411 -0.334 RESID 28 (V): CA 61.719 61.719 61.064 0.655 RESID 28 (V): CB 34.774 34.774 35.371 -0.597 RESID 28 (V): H 8.344 8.344 8.293 0.051 RESID 29 (G): H 9.223 9.223 8.857 0.366 RESID 30 (V): HA 3.581 3.581 3.907 -0.326 RESID 30 (V): CA 64.307 64.307 64.300 0.007 RESID 30 (V): CB 31.617 31.617 32.567 -0.950 RESID 30 (V): H 8.155 8.155 8.691 -0.536 RESID 31 (D): HA 5.041 5.041 4.833 0.208 RESID 31 (D): CB 41.177 41.177 40.707 0.470 RESID 31 (D): H 8.149 8.149 8.186 -0.037 RESID 32 (D): HA 4.622 4.622 4.675 -0.053 RESID 32 (D): CB 41.799 41.799 41.346 0.453 RESID 32 (D): H 7.289 7.289 7.686 -0.397 RESID 33 (A): HA 4.093 4.093 4.567 -0.474 RESID 33 (A): CA 51.549 51.549 51.838 -0.289 RESID 33 (A): CB 19.554 19.554 19.912 -0.358 RESID 33 (A): H 8.885 8.885 8.682 0.203 RESID 34 (F): HA 3.956 3.956 4.116 -0.160 RESID 34 (F): CA 62.655 62.655 62.840 -0.185 RESID 34 (F): CB 40.196 40.196 39.629 0.567 RESID 34 (F): H 8.409 8.409 8.615 -0.206 RESID 36 (D): HA 4.494 4.494 4.381 0.113 RESID 36 (D): CB 40.185 40.185 40.720 -0.535 RESID 37 (L): HA 4.347 4.347 4.287 0.060 RESID 37 (L): CB 43.535 43.535 42.102 1.433 RESID 37 (L): H 7.059 7.059 7.616 -0.557 RESID 38 (G): CA 44.575 44.575 44.746 -0.171 RESID 38 (G): H 7.451 7.451 7.667 -0.216 RESID 39 (G): CA 46.469 46.469 44.771 1.698 RESID 39 (G): H 7.624 7.624 7.852 -0.228 RESID 40 (S): HA 4.936 4.936 4.942 -0.006 RESID 40 (S): CB 66.690 66.690 65.752 0.938 RESID 40 (S): H 6.796 6.796 8.339 -1.543 RESID 42 (A): HA 4.194 4.194 4.241 -0.047 RESID 42 (A): CB 18.306 18.306 18.209 0.097 RESID 43 (L): HA 4.163 4.163 4.162 0.001 RESID 43 (L): CB 41.833 41.833 41.605 0.228 RESID 44 (A): HA 3.612 3.612 3.411 0.201 RESID 44 (A): CA 54.838 54.838 54.934 -0.096 RESID 44 (A): CB 18.153 18.153 18.043 0.110 RESID 44 (A): H 8.864 8.864 8.345 0.519 RESID 45 (M): HA 4.200 4.200 4.100 0.100 RESID 45 (M): CA 58.019 58.019 57.056 0.964 RESID 45 (M): CB 31.141 31.141 31.536 -0.395 RESID 45 (M): H 7.669 7.669 7.860 -0.191 RESID 46 (R): HA 4.187 4.187 4.071 0.116 RESID 46 (R): CB 29.748 29.748 29.951 -0.203 RESID 46 (R): H 7.239 7.239 7.572 -0.333 RESID 47 (L): HA 3.914 3.914 4.079 -0.165 RESID 47 (L): CB 41.255 41.255 41.602 -0.346 RESID 47 (L): H 8.227 8.227 7.939 0.288 RESID 48 (I): HA 3.552 3.552 3.468 0.084 RESID 48 (I): CA 65.226 65.226 65.496 -0.270 RESID 48 (I): CB 37.672 37.672 37.172 0.500 RESID 48 (I): H 8.534 8.534 7.336 1.198 RESID 49 (A): HA 4.199 4.199 3.958 0.241 RESID 49 (A): CB 17.884 17.884 18.132 -0.248 RESID 49 (A): H 7.620 7.620 7.721 -0.101 RESID 50 (R): HA 4.240 4.240 4.356 -0.116 RESID 50 (R): H 7.973 7.973 8.177 -0.204 RESID 51 (I): HA 3.368 3.368 3.717 -0.349 RESID 51 (I): CA 66.422 66.422 65.483 0.939 RESID 51 (I): CB 37.825 37.825 37.571 0.254 RESID 51 (I): H 8.862 8.862 8.496 0.366 RESID 52 (R): HA 4.061 4.061 4.274 -0.213 RESID 52 (R): CA 59.614 59.614 58.556 1.058 RESID 52 (R): CB 29.519 29.519 29.696 -0.177 RESID 52 (R): H 7.861 7.861 8.065 -0.204 RESID 53 (E): HA 3.969 3.969 4.104 -0.135 RESID 53 (E): CA 59.311 59.311 59.005 0.306 RESID 53 (E): CB 30.277 30.277 29.652 0.625 RESID 53 (E): H 7.847 7.847 8.016 -0.169 RESID 54 (E): HA 4.338 4.338 4.228 0.110 RESID 54 (E): CB 30.642 30.642 30.528 0.114 RESID 54 (E): H 8.514 8.514 8.102 0.412 RESID 55 (L): HA 4.680 4.680 4.581 0.099 RESID 55 (L): CB 43.328 43.328 43.148 0.180 RESID 55 (L): H 8.658 8.658 8.329 0.329 RESID 56 (G): CA 46.596 46.596 45.943 0.653 RESID 56 (G): H 7.693 7.693 7.947 -0.254 RESID 57 (V): HA 4.417 4.417 4.484 -0.067 RESID 57 (V): CB 35.473 35.473 33.968 1.506 RESID 57 (V): H 6.534 6.534 7.172 -0.638 RESID 58 (D): HA 4.675 4.675 4.744 -0.069 RESID 58 (D): CB 41.821 41.821 42.490 -0.669 RESID 58 (D): H 8.555 8.555 8.490 0.065 RESID 59 (L): HA 4.537 4.537 4.659 -0.122 RESID 59 (L): CB 44.310 44.310 45.093 -0.783 RESID 59 (L): H 8.395 8.395 8.228 0.167 RESID 60 (P): HA 4.418 4.418 4.504 -0.086 RESID 60 (P): CB 32.391 32.391 32.727 -0.336 RESID 61 (I): HA 3.635 3.635 3.352 0.283 RESID 61 (I): CB 37.572 37.572 37.924 -0.352 RESID 61 (I): H 8.748 8.748 8.657 0.091 RESID 62 (R): HA 3.995 3.995 4.089 -0.094 RESID 62 (R): CB 29.519 29.519 29.481 0.038 RESID 62 (R): H 8.419 8.419 8.155 0.264 RESID 63 (Q): HA 4.027 4.027 4.210 -0.183 RESID 63 (Q): CB 28.519 28.519 28.222 0.297 RESID 63 (Q): H 7.443 7.443 7.687 -0.244 RESID 64 (L): HA 3.834 3.834 3.959 -0.125 RESID 64 (L): CB 40.786 40.786 41.765 -0.979 RESID 64 (L): H 7.261 7.261 7.138 0.123 RESID 65 (F): CB 38.158 38.158 38.068 0.090 RESID 65 (F): H 7.405 7.405 7.674 -0.269 RESID 66 (S): HA 4.368 4.368 4.484 -0.116 RESID 66 (S): CB 63.456 63.456 64.070 -0.614 RESID 67 (S): HA 4.801 4.801 4.892 -0.091 RESID 67 (S): CB 64.236 64.236 63.790 0.446 RESID 67 (S): H 7.679 7.679 7.559 0.119 RESID 68 (P): HA 4.982 4.982 4.653 0.329 RESID 68 (P): CB 32.626 32.626 32.641 -0.015 RESID 69 (T): HA 5.519 5.519 5.428 0.091 RESID 69 (T): CA 58.316 58.316 58.597 -0.281 RESID 69 (T): H 8.253 8.253 7.426 0.827 RESID 70 (P): HA 3.787 3.787 3.898 -0.111 RESID 70 (P): CA 65.995 65.995 65.911 0.084 RESID 70 (P): CB 32.865 32.865 31.331 1.534 RESID 71 (A): HA 4.122 4.122 4.277 -0.155 RESID 71 (A): CA 55.368 55.368 54.636 0.732 RESID 71 (A): CB 18.613 18.613 18.214 0.399 RESID 71 (A): H 8.775 8.775 8.424 0.351 RESID 72 (G): H 8.186 8.186 7.604 0.582 RESID 73 (V): HA 3.565 3.565 3.623 -0.057 RESID 73 (V): CA 66.671 66.671 65.801 0.870 RESID 73 (V): CB 31.440 31.440 31.235 0.205 RESID 73 (V): H 9.142 9.142 7.783 1.359 RESID 74 (A): HA 3.772 3.772 4.063 -0.291 RESID 74 (A): CA 55.788 55.788 55.381 0.407 RESID 74 (A): CB 18.080 18.080 18.317 -0.236 RESID 74 (A): H 8.659 8.659 8.309 0.350 RESID 75 (R): HA 4.043 4.043 4.045 -0.002 RESID 75 (R): CA 59.563 59.563 58.930 0.633 RESID 75 (R): CB 30.311 30.311 30.033 0.278 RESID 75 (R): H 7.694 7.694 7.611 0.083 RESID 76 (A): HA 4.153 4.153 4.107 0.046 RESID 76 (A): CA 54.796 54.796 54.819 -0.022 RESID 76 (A): CB 17.493 17.493 18.114 -0.622 RESID 76 (A): H 7.877 7.877 7.986 -0.109 RESID 77 (L): HA 3.974 3.974 3.838 0.136 RESID 77 (L): H 8.484 8.484 8.195 0.289 RESID 78 (A): HA 4.192 4.192 3.952 0.240 RESID 78 (A): CB 18.191 18.191 18.022 0.169 RESID 79 (A): HA 4.193 4.193 4.030 0.163 RESID 79 (A): CA 53.313 53.313 54.775 -1.462 RESID 79 (A): CB 18.379 18.379 18.184 0.195 RESID 79 (A): H 7.624 7.624 7.895 -0.271 RESID 80 (K): HA 4.241 4.241 4.021 0.220 RESID 80 (K): CA 56.363 56.363 57.840 -1.477 RESID 80 (K): CB 32.340 32.340 31.933 0.407 RESID 80 (K): H 7.759 7.759 8.006 -0.247 RESID 81 (S): H 7.888 7.888 7.928 -0.040 RESID 83 (S): HA 4.323 4.323 4.742 -0.419 RESID 83 (S): CA 58.644 58.644 56.076 2.568 RESID 83 (S): CB 63.434 63.434 64.137 -0.703 RESID 84 (W): HA 4.645 4.645 4.550 0.095 RESID 84 (W): CB 29.473 29.473 29.549 -0.076 RESID 85 (S): HA 4.314 4.314 4.196 0.118 RESID 85 (S): CB 63.726 63.726 63.504 0.222 RESID 87 (P): HA 4.323 4.323 4.240 0.083 RESID 87 (P): CB 31.915 31.915 32.153 -0.238 RESID 88 (Q): HA 4.242 4.242 4.421 -0.179 RESID 88 (Q): CA 55.771 55.771 54.897 0.874 RESID 88 (Q): CB 29.293 29.293 30.594 -1.301 RESID 89 (F): HA 4.650 4.650 4.531 0.119 RESID 89 (F): CB 39.577 39.577 39.683 -0.106 RESID 90 (E): HA 4.241 4.241 4.582 -0.341 RESID 90 (E): CA 56.363 56.363 56.510 -0.146 RESID 90 (E): CB 30.354 30.354 30.363 -0.009 N HA C CA CB H RESID 5 (K): ----- 0.196 ----- -1.648 ----- ----- RESID 6 (A): ----- 0.344 ----- ----- 0.453 0.631 RESID 7 (P): ----- -0.019 ----- ----- 0.040 ----- RESID 8 (E): ----- -0.044 ----- ----- 2.994 0.334 RESID 9 (S): ----- 0.163 ----- ----- 0.864 0.878 RESID 10 (A): ----- 0.016 ----- ----- -0.106 -0.145 RESID 11 (T): ----- -0.294 ----- 1.333 0.278 0.038 RESID 12 (E): ----- -0.408 ----- 1.102 0.729 0.215 RESID 13 (K): ----- -0.223 ----- 0.855 0.086 0.270 RESID 14 (V): ----- -0.061 ----- 0.465 0.069 0.392 RESID 15 (L): ----- -0.113 ----- ----- 0.799 0.802 RESID 16 (C): ----- -0.207 ----- 1.060 0.224 0.371 RESID 17 (A): ----- 0.051 ----- -0.013 -0.719 -0.146 RESID 18 (L): ----- -0.110 ----- 0.616 1.609 0.602 RESID 19 (Y): ----- -0.315 ----- ----- 2.243 0.453 RESID 20 (A): ----- -0.078 ----- 0.708 -0.188 -0.131 RESID 21 (E): ----- -0.062 ----- -0.350 0.686 ----- RESID 22 (I): ----- -0.061 ----- -2.595 -1.647 0.658 RESID 23 (L): ----- -0.028 ----- -0.492 0.306 0.087 RESID 24 (G): ----- ----- ----- 1.269 ----- -0.357 RESID 25 (V): ----- 0.138 ----- ----- 1.154 -0.032 RESID 26 (E): ----- -0.182 ----- 1.046 0.430 -0.293 RESID 27 (R): ----- -0.076 ----- ----- -0.145 0.025 RESID 28 (V): ----- -0.334 ----- 0.655 -0.597 0.051 RESID 29 (G): ----- ----- ----- ----- ----- 0.366 RESID 30 (V): ----- -0.326 ----- 0.007 -0.950 -0.536 RESID 31 (D): ----- 0.208 ----- ----- 0.470 -0.037 RESID 32 (D): ----- -0.053 ----- ----- 0.453 -0.397 RESID 33 (A): ----- -0.474 ----- -0.289 -0.358 0.203 RESID 34 (F): ----- -0.160 ----- -0.185 0.567 -0.206 RESID 36 (D): ----- 0.113 ----- ----- -0.535 ----- RESID 37 (L): ----- 0.060 ----- ----- 1.433 -0.557 RESID 38 (G): ----- ----- ----- -0.171 ----- -0.216 RESID 39 (G): ----- ----- ----- 1.698 ----- -0.228 RESID 40 (S): ----- -0.006 ----- ----- 0.938 -1.543 RESID 42 (A): ----- -0.047 ----- ----- 0.097 ----- RESID 43 (L): ----- 0.001 ----- ----- 0.228 ----- RESID 44 (A): ----- 0.201 ----- -0.096 0.110 0.519 RESID 45 (M): ----- 0.100 ----- 0.964 -0.395 -0.191 RESID 46 (R): ----- 0.116 ----- ----- -0.203 -0.333 RESID 47 (L): ----- -0.165 ----- ----- -0.346 0.288 RESID 48 (I): ----- 0.084 ----- -0.270 0.500 1.198 RESID 49 (A): ----- 0.241 ----- ----- -0.248 -0.101 RESID 50 (R): ----- -0.116 ----- ----- ----- -0.204 RESID 51 (I): ----- -0.349 ----- 0.939 0.254 0.366 RESID 52 (R): ----- -0.213 ----- 1.058 -0.177 -0.204 RESID 53 (E): ----- -0.135 ----- 0.306 0.625 -0.169 RESID 54 (E): ----- 0.110 ----- ----- 0.114 0.412 RESID 55 (L): ----- 0.099 ----- ----- 0.180 0.329 RESID 56 (G): ----- ----- ----- 0.653 ----- -0.254 RESID 57 (V): ----- -0.067 ----- ----- 1.506 -0.638 RESID 58 (D): ----- -0.069 ----- ----- -0.669 0.065 RESID 59 (L): ----- -0.122 ----- ----- -0.783 0.167 RESID 60 (P): ----- -0.086 ----- ----- -0.336 ----- RESID 61 (I): ----- 0.283 ----- ----- -0.352 0.091 RESID 62 (R): ----- -0.094 ----- ----- 0.038 0.264 RESID 63 (Q): ----- -0.183 ----- ----- 0.297 -0.244 RESID 64 (L): ----- -0.125 ----- ----- -0.979 0.123 RESID 65 (F): ----- ----- ----- ----- 0.090 -0.269 RESID 66 (S): ----- -0.116 ----- ----- -0.614 ----- RESID 67 (S): ----- -0.091 ----- ----- 0.446 0.119 RESID 68 (P): ----- 0.329 ----- ----- -0.015 ----- RESID 69 (T): ----- 0.091 ----- -0.281 ----- 0.827 RESID 70 (P): ----- -0.111 ----- 0.084 1.534 ----- RESID 71 (A): ----- -0.155 ----- 0.732 0.399 0.351 RESID 72 (G): ----- ----- ----- ----- ----- 0.582 RESID 73 (V): ----- -0.057 ----- 0.870 0.205 1.359 RESID 74 (A): ----- -0.291 ----- 0.407 -0.236 0.350 RESID 75 (R): ----- -0.002 ----- 0.633 0.278 0.083 RESID 76 (A): ----- 0.046 ----- -0.022 -0.622 -0.109 RESID 77 (L): ----- 0.136 ----- ----- ----- 0.289 RESID 78 (A): ----- 0.240 ----- ----- 0.169 ----- RESID 79 (A): ----- 0.163 ----- -1.462 0.195 -0.271 RESID 80 (K): ----- 0.220 ----- -1.477 0.407 -0.247 RESID 81 (S): ----- ----- ----- ----- ----- -0.040 RESID 83 (S): ----- -0.419 ----- 2.568 -0.703 ----- RESID 84 (W): ----- 0.095 ----- ----- -0.076 ----- RESID 85 (S): ----- 0.118 ----- ----- 0.222 ----- RESID 87 (P): ----- 0.083 ----- ----- -0.238 ----- RESID 88 (Q): ----- -0.179 ----- 0.874 -1.301 ----- RESID 89 (F): ----- 0.119 ----- ----- -0.106 ----- RESID 90 (E): ----- -0.341 ----- -0.146 -0.009 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 85 Average Difference: 0.038 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.001 ppm Count: 39 Average Difference: -0.292 +/- 0.970 ppm DATA CS_STAT_INFO CB RMS: 0.766 ppm Count: 71 Average Difference: -0.156 +/- 0.755 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 65 Average Difference: -0.105 +/- 0.459 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.414 4.414 4.583 -0.169 RESID 3 (M): H 8.447 8.447 8.360 0.087 RESID 5 (K): HA 4.253 4.253 4.490 -0.237 RESID 5 (K): CA 55.810 55.810 55.809 0.001 RESID 6 (A): HA 4.551 4.551 4.533 0.018 RESID 6 (A): CB 17.947 17.947 17.469 0.478 RESID 6 (A): H 8.400 8.400 8.582 -0.182 RESID 7 (P): HA 4.318 4.318 4.593 -0.275 RESID 7 (P): CB 31.974 31.974 32.697 -0.723 RESID 8 (E): HA 4.366 4.366 4.355 0.011 RESID 8 (E): CB 30.764 30.764 30.543 0.221 RESID 8 (E): H 8.738 8.738 9.016 -0.278 RESID 9 (S): HA 4.521 4.521 4.484 0.037 RESID 9 (S): CB 65.043 65.043 64.033 1.010 RESID 9 (S): H 8.724 8.724 8.535 0.189 RESID 10 (A): HA 4.082 4.082 4.038 0.044 RESID 10 (A): CB 18.166 18.166 18.539 -0.373 RESID 10 (A): H 8.547 8.547 8.763 -0.216 RESID 11 (T): HA 3.809 3.809 3.853 -0.044 RESID 11 (T): CA 66.711 66.711 66.280 0.431 RESID 11 (T): CB 68.400 68.400 68.144 0.257 RESID 11 (T): H 8.186 8.186 8.208 -0.022 RESID 12 (E): HA 3.576 3.576 3.893 -0.317 RESID 12 (E): CA 60.604 60.604 59.108 1.496 RESID 12 (E): CB 29.805 29.805 29.157 0.648 RESID 12 (E): H 8.073 8.073 7.681 0.392 RESID 13 (K): HA 3.888 3.888 3.997 -0.109 RESID 13 (K): CA 60.352 60.352 59.574 0.778 RESID 13 (K): CB 32.257 32.257 32.178 0.079 RESID 13 (K): H 8.180 8.180 7.953 0.227 RESID 14 (V): HA 3.777 3.777 3.866 -0.089 RESID 14 (V): CA 66.089 66.089 65.473 0.616 RESID 14 (V): CB 31.861 31.861 31.911 -0.050 RESID 14 (V): H 7.760 7.760 7.546 0.214 RESID 15 (L): HA 3.972 3.972 4.077 -0.105 RESID 15 (L): CB 42.097 42.097 41.249 0.848 RESID 15 (L): H 8.326 8.326 7.365 0.961 RESID 16 (C): HA 3.638 3.638 3.815 -0.177 RESID 16 (C): CA 65.055 65.055 64.115 0.940 RESID 16 (C): CB 26.610 26.610 26.351 0.259 RESID 16 (C): H 8.531 8.531 8.185 0.346 RESID 17 (A): HA 4.203 4.203 4.051 0.152 RESID 17 (A): CA 55.289 55.289 55.276 0.013 RESID 17 (A): CB 17.539 17.539 18.256 -0.717 RESID 17 (A): H 7.629 7.629 7.540 0.089 RESID 18 (L): HA 4.226 4.226 4.116 0.110 RESID 18 (L): CA 57.699 57.699 57.818 -0.119 RESID 18 (L): CB 42.382 42.382 40.797 1.585 RESID 18 (L): H 8.673 8.673 8.140 0.533 RESID 19 (Y): HA 3.976 3.976 4.293 -0.317 RESID 19 (Y): CB 39.575 39.575 37.235 2.340 RESID 19 (Y): H 9.180 9.180 8.634 0.546 RESID 20 (A): HA 3.885 3.885 3.981 -0.096 RESID 20 (A): CA 55.942 55.942 55.192 0.750 RESID 20 (A): CB 17.847 17.847 18.151 -0.304 RESID 20 (A): H 7.772 7.772 8.102 -0.330 RESID 21 (E): HA 3.995 3.995 4.099 -0.104 RESID 21 (E): CA 58.905 58.905 59.040 -0.135 RESID 21 (E): CB 30.342 30.342 29.769 0.573 RESID 22 (I): HA 3.917 3.917 3.910 0.007 RESID 22 (I): CA 61.642 61.642 64.208 -2.566 RESID 22 (I): CB 37.107 37.107 38.702 -1.595 RESID 22 (I): H 8.299 8.299 7.532 0.767 RESID 23 (L): HA 4.134 4.134 4.295 -0.161 RESID 23 (L): CA 55.302 55.302 55.114 0.188 RESID 23 (L): CB 42.218 42.218 41.728 0.490 RESID 23 (L): H 8.477 8.477 8.120 0.357 RESID 24 (G): CA 46.801 46.801 45.597 1.204 RESID 24 (G): H 7.853 7.853 8.165 -0.312 RESID 25 (V): HA 4.590 4.590 4.495 0.095 RESID 25 (V): CB 34.203 34.203 33.698 0.505 RESID 25 (V): H 7.349 7.349 7.415 -0.066 RESID 26 (E): HA 4.029 4.029 4.192 -0.163 RESID 26 (E): CA 58.870 58.870 57.181 1.690 RESID 26 (E): CB 30.613 30.613 29.945 0.668 RESID 26 (E): H 8.416 8.416 8.519 -0.103 RESID 27 (R): HA 4.464 4.464 4.548 -0.084 RESID 27 (R): CB 32.007 32.007 32.041 -0.034 RESID 27 (R): H 7.729 7.729 7.656 0.073 RESID 28 (V): HA 4.077 4.077 4.474 -0.397 RESID 28 (V): CA 61.719 61.719 61.048 0.671 RESID 28 (V): CB 34.774 34.774 35.569 -0.795 RESID 28 (V): H 8.344 8.344 8.328 0.016 RESID 29 (G): H 9.223 9.223 8.968 0.255 RESID 30 (V): HA 3.581 3.581 3.989 -0.408 RESID 30 (V): CA 64.307 64.307 63.957 0.350 RESID 30 (V): CB 31.617 31.617 32.367 -0.750 RESID 30 (V): H 8.155 8.155 8.708 -0.553 RESID 31 (D): HA 5.041 5.041 4.728 0.313 RESID 31 (D): CB 41.177 41.177 40.140 1.037 RESID 31 (D): H 8.149 8.149 8.238 -0.089 RESID 32 (D): HA 4.622 4.622 4.656 -0.034 RESID 32 (D): CB 41.799 41.799 41.296 0.503 RESID 32 (D): H 7.289 7.289 7.561 -0.272 RESID 33 (A): HA 4.093 4.093 4.519 -0.426 RESID 33 (A): CA 51.549 51.549 51.736 -0.187 RESID 33 (A): CB 19.554 19.554 20.172 -0.618 RESID 33 (A): H 8.885 8.885 8.600 0.285 RESID 34 (F): HA 3.956 3.956 3.967 -0.011 RESID 34 (F): CA 62.655 62.655 62.511 0.144 RESID 34 (F): CB 40.196 40.196 39.360 0.836 RESID 34 (F): H 8.409 8.409 8.392 0.017 RESID 36 (D): HA 4.494 4.494 4.539 -0.045 RESID 36 (D): CB 40.185 40.185 40.845 -0.660 RESID 37 (L): HA 4.347 4.347 4.256 0.091 RESID 37 (L): CB 43.535 43.535 41.847 1.688 RESID 37 (L): H 7.059 7.059 7.533 -0.474 RESID 38 (G): CA 44.575 44.575 44.653 -0.078 RESID 38 (G): H 7.451 7.451 7.568 -0.117 RESID 39 (G): CA 46.469 46.469 44.427 2.042 RESID 39 (G): H 7.624 7.624 7.563 0.061 RESID 40 (S): HA 4.936 4.936 4.954 -0.018 RESID 40 (S): CB 66.690 66.690 65.345 1.345 RESID 40 (S): H 6.796 6.796 8.419 -1.623 RESID 42 (A): HA 4.194 4.194 4.177 0.017 RESID 42 (A): CB 18.306 18.306 18.144 0.162 RESID 43 (L): HA 4.163 4.163 4.183 -0.020 RESID 43 (L): CB 41.833 41.833 41.568 0.265 RESID 44 (A): HA 3.612 3.612 3.328 0.284 RESID 44 (A): CA 54.838 54.838 54.765 0.073 RESID 44 (A): CB 18.153 18.153 17.904 0.249 RESID 44 (A): H 8.864 8.864 8.498 0.366 RESID 45 (M): HA 4.200 4.200 3.927 0.273 RESID 45 (M): CA 58.019 58.019 59.461 -1.442 RESID 45 (M): CB 31.141 31.141 32.496 -1.355 RESID 45 (M): H 7.669 7.669 7.922 -0.253 RESID 46 (R): HA 4.187 4.187 4.110 0.077 RESID 46 (R): CB 29.748 29.748 29.634 0.114 RESID 46 (R): H 7.239 7.239 7.395 -0.156 RESID 47 (L): HA 3.914 3.914 4.037 -0.123 RESID 47 (L): CB 41.255 41.255 41.352 -0.097 RESID 47 (L): H 8.227 8.227 7.963 0.264 RESID 48 (I): HA 3.552 3.552 3.453 0.099 RESID 48 (I): CA 65.226 65.226 65.468 -0.242 RESID 48 (I): CB 37.672 37.672 37.164 0.508 RESID 48 (I): H 8.534 8.534 7.421 1.113 RESID 49 (A): HA 4.199 4.199 3.985 0.214 RESID 49 (A): CB 17.884 17.884 18.203 -0.319 RESID 49 (A): H 7.620 7.620 7.621 -0.001 RESID 50 (R): HA 4.240 4.240 4.103 0.137 RESID 50 (R): H 7.973 7.973 8.035 -0.062 RESID 51 (I): HA 3.368 3.368 3.677 -0.309 RESID 51 (I): CA 66.422 66.422 65.520 0.902 RESID 51 (I): CB 37.825 37.825 37.609 0.216 RESID 51 (I): H 8.862 8.862 8.647 0.215 RESID 52 (R): HA 4.061 4.061 4.184 -0.123 RESID 52 (R): CA 59.614 59.614 59.442 0.172 RESID 52 (R): CB 29.519 29.519 30.076 -0.557 RESID 52 (R): H 7.861 7.861 7.840 0.021 RESID 53 (E): HA 3.969 3.969 4.089 -0.120 RESID 53 (E): CA 59.311 59.311 59.008 0.303 RESID 53 (E): CB 30.277 30.277 29.405 0.872 RESID 53 (E): H 7.847 7.847 7.814 0.033 RESID 54 (E): HA 4.338 4.338 4.246 0.092 RESID 54 (E): CB 30.642 30.642 30.537 0.105 RESID 54 (E): H 8.514 8.514 7.743 0.771 RESID 55 (L): HA 4.680 4.680 4.592 0.088 RESID 55 (L): CB 43.328 43.328 42.922 0.406 RESID 55 (L): H 8.658 8.658 8.337 0.321 RESID 56 (G): CA 46.596 46.596 45.796 0.800 RESID 56 (G): H 7.693 7.693 8.023 -0.330 RESID 57 (V): HA 4.417 4.417 4.559 -0.142 RESID 57 (V): CB 35.473 35.473 34.294 1.179 RESID 57 (V): H 6.534 6.534 7.275 -0.741 RESID 58 (D): HA 4.675 4.675 4.860 -0.185 RESID 58 (D): CB 41.821 41.821 43.330 -1.509 RESID 58 (D): H 8.555 8.555 8.323 0.232 RESID 59 (L): HA 4.537 4.537 4.726 -0.189 RESID 59 (L): CB 44.310 44.310 45.552 -1.242 RESID 59 (L): H 8.395 8.395 8.179 0.216 RESID 60 (P): HA 4.418 4.418 4.598 -0.180 RESID 60 (P): CB 32.391 32.391 32.847 -0.456 RESID 61 (I): HA 3.635 3.635 3.475 0.160 RESID 61 (I): CB 37.572 37.572 38.065 -0.493 RESID 61 (I): H 8.748 8.748 8.522 0.226 RESID 62 (R): HA 3.995 3.995 4.281 -0.286 RESID 62 (R): CB 29.519 29.519 29.159 0.360 RESID 62 (R): H 8.419 8.419 8.329 0.090 RESID 63 (Q): HA 4.027 4.027 4.232 -0.205 RESID 63 (Q): CB 28.519 28.519 28.537 -0.018 RESID 63 (Q): H 7.443 7.443 7.766 -0.323 RESID 64 (L): HA 3.834 3.834 3.920 -0.086 RESID 64 (L): CB 40.786 40.786 41.600 -0.814 RESID 64 (L): H 7.261 7.261 7.498 -0.237 RESID 65 (F): CB 38.158 38.158 38.397 -0.239 RESID 65 (F): H 7.405 7.405 7.596 -0.191 RESID 66 (S): HA 4.368 4.368 4.593 -0.225 RESID 66 (S): CB 63.456 63.456 64.291 -0.835 RESID 67 (S): HA 4.801 4.801 4.902 -0.101 RESID 67 (S): CB 64.236 64.236 63.626 0.610 RESID 67 (S): H 7.679 7.679 7.209 0.470 RESID 68 (P): HA 4.982 4.982 4.616 0.366 RESID 68 (P): CB 32.626 32.626 32.328 0.298 RESID 69 (T): HA 5.519 5.519 5.268 0.251 RESID 69 (T): CA 58.316 58.316 58.727 -0.411 RESID 69 (T): H 8.253 8.253 7.508 0.745 RESID 70 (P): HA 3.787 3.787 4.058 -0.271 RESID 70 (P): CA 65.995 65.995 65.088 0.907 RESID 70 (P): CB 32.865 32.865 31.299 1.566 RESID 71 (A): HA 4.122 4.122 3.940 0.182 RESID 71 (A): CA 55.368 55.368 55.259 0.109 RESID 71 (A): CB 18.613 18.613 18.159 0.454 RESID 71 (A): H 8.775 8.775 7.778 0.997 RESID 72 (G): H 8.186 8.186 7.585 0.601 RESID 73 (V): HA 3.565 3.565 3.722 -0.157 RESID 73 (V): CA 66.671 66.671 65.798 0.873 RESID 73 (V): CB 31.440 31.440 31.059 0.381 RESID 73 (V): H 9.142 9.142 7.901 1.241 RESID 74 (A): HA 3.772 3.772 3.989 -0.217 RESID 74 (A): CA 55.788 55.788 55.567 0.221 RESID 74 (A): CB 18.080 18.080 18.380 -0.300 RESID 74 (A): H 8.659 8.659 8.434 0.225 RESID 75 (R): HA 4.043 4.043 4.062 -0.019 RESID 75 (R): CA 59.563 59.563 58.915 0.648 RESID 75 (R): CB 30.311 30.311 29.930 0.381 RESID 75 (R): H 7.694 7.694 7.960 -0.266 RESID 76 (A): HA 4.153 4.153 4.149 0.004 RESID 76 (A): CA 54.796 54.796 54.663 0.134 RESID 76 (A): CB 17.493 17.493 18.379 -0.886 RESID 76 (A): H 7.877 7.877 7.874 0.003 RESID 77 (L): HA 3.974 3.974 4.021 -0.047 RESID 77 (L): H 8.484 8.484 8.155 0.329 RESID 78 (A): HA 4.192 4.192 4.036 0.156 RESID 78 (A): CB 18.191 18.191 18.213 -0.022 RESID 79 (A): HA 4.193 4.193 4.159 0.034 RESID 79 (A): CA 53.313 53.313 54.548 -1.235 RESID 79 (A): CB 18.379 18.379 18.591 -0.212 RESID 79 (A): H 7.624 7.624 7.774 -0.150 RESID 80 (K): HA 4.241 4.241 4.335 -0.094 RESID 80 (K): CA 56.363 56.363 56.508 -0.145 RESID 80 (K): CB 32.340 32.340 32.725 -0.385 RESID 80 (K): H 7.759 7.759 7.640 0.119 RESID 81 (S): H 7.888 7.888 7.561 0.327 RESID 83 (S): HA 4.323 4.323 4.653 -0.330 RESID 83 (S): CA 58.644 58.644 57.013 1.631 RESID 83 (S): CB 63.434 63.434 65.942 -2.508 RESID 84 (W): HA 4.645 4.645 4.688 -0.043 RESID 84 (W): CB 29.473 29.473 29.207 0.266 RESID 85 (S): HA 4.314 4.314 4.221 0.094 RESID 85 (S): CB 63.726 63.726 63.451 0.275 RESID 87 (P): HA 4.323 4.323 4.458 -0.135 RESID 87 (P): CB 31.915 31.915 32.883 -0.968 RESID 88 (Q): HA 4.242 4.242 4.313 -0.071 RESID 88 (Q): CA 55.771 55.771 54.859 0.912 RESID 88 (Q): CB 29.293 29.293 30.495 -1.202 RESID 89 (F): HA 4.650 4.650 4.731 -0.081 RESID 89 (F): CB 39.577 39.577 39.720 -0.143 RESID 90 (E): HA 4.241 4.241 4.547 -0.306 RESID 90 (E): CA 56.363 56.363 55.655 0.708 RESID 90 (E): CB 30.354 30.354 31.562 -1.208 N HA C CA CB H RESID 5 (K): ----- -0.237 ----- 0.001 ----- ----- RESID 6 (A): ----- 0.018 ----- ----- 0.478 -0.182 RESID 7 (P): ----- -0.275 ----- ----- -0.723 ----- RESID 8 (E): ----- 0.011 ----- ----- 0.221 -0.278 RESID 9 (S): ----- 0.037 ----- ----- 1.010 0.189 RESID 10 (A): ----- 0.044 ----- ----- -0.373 -0.216 RESID 11 (T): ----- -0.044 ----- 0.431 0.257 -0.022 RESID 12 (E): ----- -0.317 ----- 1.496 0.648 0.392 RESID 13 (K): ----- -0.109 ----- 0.778 0.079 0.227 RESID 14 (V): ----- -0.089 ----- 0.616 -0.050 0.214 RESID 15 (L): ----- -0.105 ----- ----- 0.848 0.961 RESID 16 (C): ----- -0.177 ----- 0.940 0.259 0.346 RESID 17 (A): ----- 0.152 ----- 0.013 -0.717 0.089 RESID 18 (L): ----- 0.110 ----- -0.119 1.585 0.533 RESID 19 (Y): ----- -0.317 ----- ----- 2.340 0.546 RESID 20 (A): ----- -0.096 ----- 0.750 -0.304 -0.330 RESID 21 (E): ----- -0.104 ----- -0.135 0.573 ----- RESID 22 (I): ----- 0.007 ----- -2.566 -1.595 0.767 RESID 23 (L): ----- -0.161 ----- 0.188 0.490 0.357 RESID 24 (G): ----- ----- ----- 1.204 ----- -0.312 RESID 25 (V): ----- 0.095 ----- ----- 0.505 -0.066 RESID 26 (E): ----- -0.163 ----- 1.690 0.668 -0.103 RESID 27 (R): ----- -0.084 ----- ----- -0.034 0.073 RESID 28 (V): ----- -0.397 ----- 0.671 -0.795 0.016 RESID 29 (G): ----- ----- ----- ----- ----- 0.255 RESID 30 (V): ----- -0.408 ----- 0.350 -0.750 -0.553 RESID 31 (D): ----- 0.313 ----- ----- 1.037 -0.089 RESID 32 (D): ----- -0.034 ----- ----- 0.503 -0.272 RESID 33 (A): ----- -0.426 ----- -0.187 -0.618 0.285 RESID 34 (F): ----- -0.011 ----- 0.144 0.836 0.017 RESID 36 (D): ----- -0.045 ----- ----- -0.660 ----- RESID 37 (L): ----- 0.091 ----- ----- 1.688 -0.474 RESID 38 (G): ----- ----- ----- -0.078 ----- -0.117 RESID 39 (G): ----- ----- ----- 2.042 ----- 0.061 RESID 40 (S): ----- -0.018 ----- ----- 1.345 -1.623 RESID 42 (A): ----- 0.017 ----- ----- 0.162 ----- RESID 43 (L): ----- -0.020 ----- ----- 0.265 ----- RESID 44 (A): ----- 0.284 ----- 0.073 0.249 0.366 RESID 45 (M): ----- 0.273 ----- -1.442 -1.355 -0.253 RESID 46 (R): ----- 0.077 ----- ----- 0.114 -0.156 RESID 47 (L): ----- -0.123 ----- ----- -0.097 0.264 RESID 48 (I): ----- 0.099 ----- -0.242 0.508 1.113 RESID 49 (A): ----- 0.214 ----- ----- -0.319 -0.001 RESID 50 (R): ----- 0.137 ----- ----- ----- -0.062 RESID 51 (I): ----- -0.309 ----- 0.902 0.216 0.215 RESID 52 (R): ----- -0.123 ----- 0.172 -0.557 0.021 RESID 53 (E): ----- -0.120 ----- 0.303 0.872 0.033 RESID 54 (E): ----- 0.092 ----- ----- 0.105 0.771 RESID 55 (L): ----- 0.088 ----- ----- 0.406 0.321 RESID 56 (G): ----- ----- ----- 0.800 ----- -0.330 RESID 57 (V): ----- -0.142 ----- ----- 1.179 -0.741 RESID 58 (D): ----- -0.185 ----- ----- -1.509 0.232 RESID 59 (L): ----- -0.189 ----- ----- -1.242 0.216 RESID 60 (P): ----- -0.180 ----- ----- -0.456 ----- RESID 61 (I): ----- 0.160 ----- ----- -0.493 0.226 RESID 62 (R): ----- -0.286 ----- ----- 0.360 0.090 RESID 63 (Q): ----- -0.205 ----- ----- -0.018 -0.323 RESID 64 (L): ----- -0.086 ----- ----- -0.814 -0.237 RESID 65 (F): ----- ----- ----- ----- -0.239 -0.191 RESID 66 (S): ----- -0.225 ----- ----- -0.835 ----- RESID 67 (S): ----- -0.101 ----- ----- 0.610 0.470 RESID 68 (P): ----- 0.366 ----- ----- 0.298 ----- RESID 69 (T): ----- 0.251 ----- -0.411 ----- 0.745 RESID 70 (P): ----- -0.271 ----- 0.907 1.566 ----- RESID 71 (A): ----- 0.182 ----- 0.109 0.454 0.997 RESID 72 (G): ----- ----- ----- ----- ----- 0.601 RESID 73 (V): ----- -0.157 ----- 0.873 0.381 1.241 RESID 74 (A): ----- -0.217 ----- 0.221 -0.300 0.225 RESID 75 (R): ----- -0.019 ----- 0.648 0.381 -0.266 RESID 76 (A): ----- 0.004 ----- 0.134 -0.886 0.003 RESID 77 (L): ----- -0.047 ----- ----- ----- 0.329 RESID 78 (A): ----- 0.156 ----- ----- -0.022 ----- RESID 79 (A): ----- 0.034 ----- -1.235 -0.212 -0.150 RESID 80 (K): ----- -0.094 ----- -0.145 -0.385 0.119 RESID 81 (S): ----- ----- ----- ----- ----- 0.327 RESID 83 (S): ----- -0.330 ----- 1.631 -2.508 ----- RESID 84 (W): ----- -0.043 ----- ----- 0.266 ----- RESID 85 (S): ----- 0.094 ----- ----- 0.275 ----- RESID 87 (P): ----- -0.135 ----- ----- -0.968 ----- RESID 88 (Q): ----- -0.071 ----- 0.912 -1.202 ----- RESID 89 (F): ----- -0.081 ----- ----- -0.143 ----- RESID 90 (E): ----- -0.306 ----- 0.708 -1.208 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 85 Average Difference: 0.054 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.908 ppm Count: 39 Average Difference: -0.337 +/- 0.854 ppm DATA CS_STAT_INFO CB RMS: 0.839 ppm Count: 71 Average Difference: -0.023 +/- 0.845 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 65 Average Difference: -0.108 +/- 0.451 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.414 4.414 4.714 -0.300 RESID 3 (M): H 8.447 8.447 7.611 0.836 RESID 5 (K): HA 4.253 4.253 4.646 -0.393 RESID 5 (K): CA 55.810 55.810 55.763 0.047 RESID 6 (A): HA 4.551 4.551 4.834 -0.283 RESID 6 (A): CB 17.947 17.947 19.403 -1.456 RESID 6 (A): H 8.400 8.400 8.306 0.094 RESID 7 (P): HA 4.318 4.318 4.570 -0.252 RESID 7 (P): CB 31.974 31.974 32.611 -0.636 RESID 8 (E): HA 4.366 4.366 4.239 0.127 RESID 8 (E): CB 30.764 30.764 30.721 0.043 RESID 8 (E): H 8.738 8.738 9.081 -0.343 RESID 9 (S): HA 4.521 4.521 4.602 -0.081 RESID 9 (S): CB 65.043 65.043 65.662 -0.619 RESID 9 (S): H 8.724 8.724 8.707 0.017 RESID 10 (A): HA 4.082 4.082 4.105 -0.023 RESID 10 (A): CB 18.166 18.166 17.940 0.226 RESID 10 (A): H 8.547 8.547 8.807 -0.260 RESID 11 (T): HA 3.809 3.809 4.026 -0.217 RESID 11 (T): CA 66.711 66.711 66.000 0.711 RESID 11 (T): CB 68.400 68.400 68.200 0.200 RESID 11 (T): H 8.186 8.186 8.158 0.028 RESID 12 (E): HA 3.576 3.576 3.919 -0.343 RESID 12 (E): CA 60.604 60.604 59.328 1.276 RESID 12 (E): CB 29.805 29.805 29.217 0.588 RESID 12 (E): H 8.073 8.073 7.818 0.255 RESID 13 (K): HA 3.888 3.888 4.038 -0.150 RESID 13 (K): CA 60.352 60.352 59.560 0.792 RESID 13 (K): CB 32.257 32.257 32.146 0.111 RESID 13 (K): H 8.180 8.180 7.678 0.502 RESID 14 (V): HA 3.777 3.777 3.870 -0.093 RESID 14 (V): CA 66.089 66.089 65.256 0.833 RESID 14 (V): CB 31.861 31.861 31.774 0.087 RESID 14 (V): H 7.760 7.760 7.458 0.302 RESID 15 (L): HA 3.972 3.972 4.024 -0.052 RESID 15 (L): CB 42.097 42.097 41.498 0.599 RESID 15 (L): H 8.326 8.326 7.823 0.503 RESID 16 (C): HA 3.638 3.638 3.746 -0.108 RESID 16 (C): CA 65.055 65.055 63.332 1.723 RESID 16 (C): CB 26.610 26.610 27.148 -0.538 RESID 16 (C): H 8.531 8.531 8.336 0.195 RESID 17 (A): HA 4.203 4.203 4.025 0.178 RESID 17 (A): CA 55.289 55.289 55.214 0.075 RESID 17 (A): CB 17.539 17.539 18.352 -0.812 RESID 17 (A): H 7.629 7.629 7.493 0.136 RESID 18 (L): HA 4.226 4.226 4.142 0.084 RESID 18 (L): CA 57.699 57.699 57.283 0.416 RESID 18 (L): CB 42.382 42.382 40.643 1.739 RESID 18 (L): H 8.673 8.673 8.106 0.567 RESID 19 (Y): HA 3.976 3.976 4.264 -0.288 RESID 19 (Y): CB 39.575 39.575 37.410 2.165 RESID 19 (Y): H 9.180 9.180 8.686 0.494 RESID 20 (A): HA 3.885 3.885 3.977 -0.092 RESID 20 (A): CA 55.942 55.942 55.194 0.749 RESID 20 (A): CB 17.847 17.847 18.052 -0.204 RESID 20 (A): H 7.772 7.772 8.059 -0.287 RESID 21 (E): HA 3.995 3.995 4.034 -0.039 RESID 21 (E): CA 58.905 58.905 59.091 -0.186 RESID 21 (E): CB 30.342 30.342 29.758 0.584 RESID 22 (I): HA 3.917 3.917 3.924 -0.007 RESID 22 (I): CA 61.642 61.642 63.602 -1.960 RESID 22 (I): CB 37.107 37.107 38.421 -1.314 RESID 22 (I): H 8.299 8.299 7.387 0.912 RESID 23 (L): HA 4.134 4.134 4.259 -0.125 RESID 23 (L): CA 55.302 55.302 55.288 0.014 RESID 23 (L): CB 42.218 42.218 41.847 0.371 RESID 23 (L): H 8.477 8.477 8.119 0.358 RESID 24 (G): CA 46.801 46.801 45.602 1.199 RESID 24 (G): H 7.853 7.853 8.160 -0.307 RESID 25 (V): HA 4.590 4.590 4.469 0.121 RESID 25 (V): CB 34.203 34.203 33.043 1.160 RESID 25 (V): H 7.349 7.349 7.295 0.054 RESID 26 (E): HA 4.029 4.029 4.192 -0.163 RESID 26 (E): CA 58.870 58.870 58.156 0.715 RESID 26 (E): CB 30.613 30.613 30.211 0.402 RESID 26 (E): H 8.416 8.416 8.572 -0.156 RESID 27 (R): HA 4.464 4.464 4.509 -0.045 RESID 27 (R): CB 32.007 32.007 32.519 -0.512 RESID 27 (R): H 7.729 7.729 7.614 0.115 RESID 28 (V): HA 4.077 4.077 4.429 -0.352 RESID 28 (V): CA 61.719 61.719 61.132 0.587 RESID 28 (V): CB 34.774 34.774 34.379 0.395 RESID 28 (V): H 8.344 8.344 8.510 -0.166 RESID 29 (G): H 9.223 9.223 9.056 0.167 RESID 30 (V): HA 3.581 3.581 3.810 -0.229 RESID 30 (V): CA 64.307 64.307 64.101 0.206 RESID 30 (V): CB 31.617 31.617 31.856 -0.239 RESID 30 (V): H 8.155 8.155 8.437 -0.282 RESID 31 (D): HA 5.041 5.041 4.689 0.352 RESID 31 (D): CB 41.177 41.177 41.376 -0.199 RESID 31 (D): H 8.149 8.149 8.189 -0.040 RESID 32 (D): HA 4.622 4.622 4.671 -0.049 RESID 32 (D): CB 41.799 41.799 41.142 0.657 RESID 32 (D): H 7.289 7.289 7.732 -0.443 RESID 33 (A): HA 4.093 4.093 4.586 -0.493 RESID 33 (A): CA 51.549 51.549 51.602 -0.053 RESID 33 (A): CB 19.554 19.554 20.095 -0.541 RESID 33 (A): H 8.885 8.885 8.652 0.233 RESID 34 (F): HA 3.956 3.956 4.089 -0.133 RESID 34 (F): CA 62.655 62.655 62.234 0.421 RESID 34 (F): CB 40.196 40.196 39.151 1.045 RESID 34 (F): H 8.409 8.409 8.617 -0.208 RESID 36 (D): HA 4.494 4.494 4.276 0.218 RESID 36 (D): CB 40.185 40.185 40.614 -0.428 RESID 37 (L): HA 4.347 4.347 4.241 0.106 RESID 37 (L): CB 43.535 43.535 42.314 1.221 RESID 37 (L): H 7.059 7.059 7.826 -0.767 RESID 38 (G): CA 44.575 44.575 44.787 -0.212 RESID 38 (G): H 7.451 7.451 7.688 -0.237 RESID 39 (G): CA 46.469 46.469 44.101 2.368 RESID 39 (G): H 7.624 7.624 8.031 -0.407 RESID 40 (S): HA 4.936 4.936 4.930 0.006 RESID 40 (S): CB 66.690 66.690 66.294 0.396 RESID 40 (S): H 6.796 6.796 8.284 -1.488 RESID 42 (A): HA 4.194 4.194 4.214 -0.020 RESID 42 (A): CB 18.306 18.306 18.222 0.084 RESID 43 (L): HA 4.163 4.163 4.115 0.048 RESID 43 (L): CB 41.833 41.833 41.584 0.249 RESID 44 (A): HA 3.612 3.612 3.311 0.301 RESID 44 (A): CA 54.838 54.838 54.892 -0.054 RESID 44 (A): CB 18.153 18.153 17.965 0.188 RESID 44 (A): H 8.864 8.864 8.491 0.373 RESID 45 (M): HA 4.200 4.200 4.156 0.044 RESID 45 (M): CA 58.019 58.019 57.355 0.664 RESID 45 (M): CB 31.141 31.141 31.681 -0.540 RESID 45 (M): H 7.669 7.669 7.781 -0.112 RESID 46 (R): HA 4.187 4.187 4.133 0.054 RESID 46 (R): CB 29.748 29.748 29.700 0.048 RESID 46 (R): H 7.239 7.239 7.599 -0.360 RESID 47 (L): HA 3.914 3.914 4.054 -0.141 RESID 47 (L): CB 41.255 41.255 41.416 -0.161 RESID 47 (L): H 8.227 8.227 8.180 0.047 RESID 48 (I): HA 3.552 3.552 3.510 0.042 RESID 48 (I): CA 65.226 65.226 65.386 -0.160 RESID 48 (I): CB 37.672 37.672 37.178 0.494 RESID 48 (I): H 8.534 8.534 7.326 1.208 RESID 49 (A): HA 4.199 4.199 3.924 0.275 RESID 49 (A): CB 17.884 17.884 18.256 -0.372 RESID 49 (A): H 7.620 7.620 7.574 0.046 RESID 50 (R): HA 4.240 4.240 4.109 0.131 RESID 50 (R): H 7.973 7.973 7.755 0.218 RESID 51 (I): HA 3.368 3.368 3.697 -0.329 RESID 51 (I): CA 66.422 66.422 65.451 0.971 RESID 51 (I): CB 37.825 37.825 37.483 0.342 RESID 51 (I): H 8.862 8.862 8.268 0.594 RESID 52 (R): HA 4.061 4.061 4.227 -0.166 RESID 52 (R): CA 59.614 59.614 58.801 0.813 RESID 52 (R): CB 29.519 29.519 29.653 -0.134 RESID 52 (R): H 7.861 7.861 8.126 -0.265 RESID 53 (E): HA 3.969 3.969 4.124 -0.155 RESID 53 (E): CA 59.311 59.311 59.353 -0.042 RESID 53 (E): CB 30.277 30.277 29.448 0.829 RESID 53 (E): H 7.847 7.847 8.009 -0.162 RESID 54 (E): HA 4.338 4.338 4.269 0.069 RESID 54 (E): CB 30.642 30.642 30.159 0.483 RESID 54 (E): H 8.514 8.514 8.143 0.371 RESID 55 (L): HA 4.680 4.680 4.430 0.250 RESID 55 (L): CB 43.328 43.328 42.760 0.569 RESID 55 (L): H 8.658 8.658 8.337 0.321 RESID 56 (G): CA 46.596 46.596 45.821 0.775 RESID 56 (G): H 7.693 7.693 7.946 -0.253 RESID 57 (V): HA 4.417 4.417 4.498 -0.081 RESID 57 (V): CB 35.473 35.473 34.303 1.169 RESID 57 (V): H 6.534 6.534 7.213 -0.679 RESID 58 (D): HA 4.675 4.675 4.884 -0.209 RESID 58 (D): CB 41.821 41.821 43.646 -1.825 RESID 58 (D): H 8.555 8.555 8.432 0.123 RESID 59 (L): HA 4.537 4.537 4.717 -0.180 RESID 59 (L): CB 44.310 44.310 45.270 -0.960 RESID 59 (L): H 8.395 8.395 8.266 0.129 RESID 60 (P): HA 4.418 4.418 4.633 -0.215 RESID 60 (P): CB 32.391 32.391 32.976 -0.585 RESID 61 (I): HA 3.635 3.635 3.689 -0.054 RESID 61 (I): CB 37.572 37.572 38.417 -0.846 RESID 61 (I): H 8.748 8.748 8.803 -0.055 RESID 62 (R): HA 3.995 3.995 4.078 -0.083 RESID 62 (R): CB 29.519 29.519 29.837 -0.318 RESID 62 (R): H 8.419 8.419 8.457 -0.038 RESID 63 (Q): HA 4.027 4.027 4.171 -0.144 RESID 63 (Q): CB 28.519 28.519 28.791 -0.272 RESID 63 (Q): H 7.443 7.443 7.795 -0.352 RESID 64 (L): HA 3.834 3.834 4.055 -0.221 RESID 64 (L): CB 40.786 40.786 42.122 -1.336 RESID 64 (L): H 7.261 7.261 7.579 -0.318 RESID 65 (F): CB 38.158 38.158 39.013 -0.855 RESID 65 (F): H 7.405 7.405 8.455 -1.050 RESID 66 (S): HA 4.368 4.368 4.650 -0.282 RESID 66 (S): CB 63.456 63.456 63.959 -0.503 RESID 67 (S): HA 4.801 4.801 4.880 -0.079 RESID 67 (S): CB 64.236 64.236 63.920 0.316 RESID 67 (S): H 7.679 7.679 7.610 0.069 RESID 68 (P): HA 4.982 4.982 4.679 0.303 RESID 68 (P): CB 32.626 32.626 32.208 0.418 RESID 69 (T): HA 5.519 5.519 5.210 0.309 RESID 69 (T): CA 58.316 58.316 59.237 -0.921 RESID 69 (T): H 8.253 8.253 7.724 0.529 RESID 70 (P): HA 3.787 3.787 3.913 -0.126 RESID 70 (P): CA 65.995 65.995 65.787 0.208 RESID 70 (P): CB 32.865 32.865 31.296 1.569 RESID 71 (A): HA 4.122 4.122 4.051 0.071 RESID 71 (A): CA 55.368 55.368 54.889 0.479 RESID 71 (A): CB 18.613 18.613 18.317 0.296 RESID 71 (A): H 8.775 8.775 8.137 0.638 RESID 72 (G): H 8.186 8.186 7.597 0.589 RESID 73 (V): HA 3.565 3.565 3.688 -0.123 RESID 73 (V): CA 66.671 66.671 65.992 0.679 RESID 73 (V): CB 31.440 31.440 31.358 0.082 RESID 73 (V): H 9.142 9.142 7.864 1.278 RESID 74 (A): HA 3.772 3.772 3.986 -0.214 RESID 74 (A): CA 55.788 55.788 55.428 0.360 RESID 74 (A): CB 18.080 18.080 18.249 -0.169 RESID 74 (A): H 8.659 8.659 8.162 0.497 RESID 75 (R): HA 4.043 4.043 4.048 -0.005 RESID 75 (R): CA 59.563 59.563 58.810 0.753 RESID 75 (R): CB 30.311 30.311 29.824 0.487 RESID 75 (R): H 7.694 7.694 7.807 -0.113 RESID 76 (A): HA 4.153 4.153 4.217 -0.064 RESID 76 (A): CA 54.796 54.796 54.072 0.724 RESID 76 (A): CB 17.493 17.493 18.443 -0.950 RESID 76 (A): H 7.877 7.877 7.390 0.487 RESID 77 (L): HA 3.974 3.974 3.970 0.004 RESID 77 (L): H 8.484 8.484 8.419 0.065 RESID 78 (A): HA 4.192 4.192 3.867 0.325 RESID 78 (A): CB 18.191 18.191 18.031 0.160 RESID 79 (A): HA 4.193 4.193 3.925 0.268 RESID 79 (A): CA 53.313 53.313 55.318 -2.005 RESID 79 (A): CB 18.379 18.379 18.395 -0.016 RESID 79 (A): H 7.624 7.624 7.682 -0.058 RESID 80 (K): HA 4.241 4.241 4.107 0.134 RESID 80 (K): CA 56.363 56.363 58.065 -1.702 RESID 80 (K): CB 32.340 32.340 32.098 0.242 RESID 80 (K): H 7.759 7.759 7.862 -0.103 RESID 81 (S): H 7.888 7.888 7.535 0.353 RESID 83 (S): HA 4.323 4.323 4.491 -0.168 RESID 83 (S): CA 58.644 58.644 58.706 -0.062 RESID 83 (S): CB 63.434 63.434 63.826 -0.392 RESID 84 (W): HA 4.645 4.645 4.440 0.205 RESID 84 (W): CB 29.473 29.473 29.715 -0.242 RESID 85 (S): HA 4.314 4.314 4.526 -0.212 RESID 85 (S): CB 63.726 63.726 64.325 -0.599 RESID 87 (P): HA 4.323 4.323 4.524 -0.201 RESID 87 (P): CB 31.915 31.915 32.201 -0.286 RESID 88 (Q): HA 4.242 4.242 4.584 -0.342 RESID 88 (Q): CA 55.771 55.771 55.026 0.745 RESID 88 (Q): CB 29.293 29.293 30.109 -0.816 RESID 89 (F): HA 4.650 4.650 4.758 -0.108 RESID 89 (F): CB 39.577 39.577 39.544 0.034 RESID 90 (E): HA 4.241 4.241 4.194 0.047 RESID 90 (E): CA 56.363 56.363 56.150 0.213 RESID 90 (E): CB 30.354 30.354 30.308 0.046 N HA C CA CB H RESID 5 (K): ----- -0.393 ----- 0.047 ----- ----- RESID 6 (A): ----- -0.283 ----- ----- -1.456 0.094 RESID 7 (P): ----- -0.252 ----- ----- -0.636 ----- RESID 8 (E): ----- 0.127 ----- ----- 0.043 -0.343 RESID 9 (S): ----- -0.081 ----- ----- -0.619 0.017 RESID 10 (A): ----- -0.023 ----- ----- 0.226 -0.260 RESID 11 (T): ----- -0.217 ----- 0.711 0.200 0.028 RESID 12 (E): ----- -0.343 ----- 1.276 0.588 0.255 RESID 13 (K): ----- -0.150 ----- 0.792 0.111 0.502 RESID 14 (V): ----- -0.093 ----- 0.833 0.087 0.302 RESID 15 (L): ----- -0.052 ----- ----- 0.599 0.503 RESID 16 (C): ----- -0.108 ----- 1.723 -0.538 0.195 RESID 17 (A): ----- 0.178 ----- 0.075 -0.812 0.136 RESID 18 (L): ----- 0.084 ----- 0.416 1.739 0.567 RESID 19 (Y): ----- -0.288 ----- ----- 2.165 0.494 RESID 20 (A): ----- -0.092 ----- 0.749 -0.204 -0.287 RESID 21 (E): ----- -0.039 ----- -0.186 0.584 ----- RESID 22 (I): ----- -0.007 ----- -1.960 -1.314 0.912 RESID 23 (L): ----- -0.125 ----- 0.014 0.371 0.358 RESID 24 (G): ----- ----- ----- 1.199 ----- -0.307 RESID 25 (V): ----- 0.121 ----- ----- 1.160 0.054 RESID 26 (E): ----- -0.163 ----- 0.715 0.402 -0.156 RESID 27 (R): ----- -0.045 ----- ----- -0.512 0.115 RESID 28 (V): ----- -0.352 ----- 0.587 0.395 -0.166 RESID 29 (G): ----- ----- ----- ----- ----- 0.167 RESID 30 (V): ----- -0.229 ----- 0.206 -0.239 -0.282 RESID 31 (D): ----- 0.352 ----- ----- -0.199 -0.040 RESID 32 (D): ----- -0.049 ----- ----- 0.657 -0.443 RESID 33 (A): ----- -0.493 ----- -0.053 -0.541 0.233 RESID 34 (F): ----- -0.133 ----- 0.421 1.045 -0.208 RESID 36 (D): ----- 0.218 ----- ----- -0.428 ----- RESID 37 (L): ----- 0.106 ----- ----- 1.221 -0.767 RESID 38 (G): ----- ----- ----- -0.212 ----- -0.237 RESID 39 (G): ----- ----- ----- 2.368 ----- -0.407 RESID 40 (S): ----- 0.006 ----- ----- 0.396 -1.488 RESID 42 (A): ----- -0.020 ----- ----- 0.084 ----- RESID 43 (L): ----- 0.048 ----- ----- 0.249 ----- RESID 44 (A): ----- 0.301 ----- -0.054 0.188 0.373 RESID 45 (M): ----- 0.044 ----- 0.664 -0.540 -0.112 RESID 46 (R): ----- 0.054 ----- ----- 0.048 -0.360 RESID 47 (L): ----- -0.141 ----- ----- -0.161 0.047 RESID 48 (I): ----- 0.042 ----- -0.160 0.494 1.208 RESID 49 (A): ----- 0.275 ----- ----- -0.372 0.046 RESID 50 (R): ----- 0.131 ----- ----- ----- 0.218 RESID 51 (I): ----- -0.329 ----- 0.971 0.342 0.594 RESID 52 (R): ----- -0.166 ----- 0.813 -0.134 -0.265 RESID 53 (E): ----- -0.155 ----- -0.042 0.829 -0.162 RESID 54 (E): ----- 0.069 ----- ----- 0.483 0.371 RESID 55 (L): ----- 0.250 ----- ----- 0.569 0.321 RESID 56 (G): ----- ----- ----- 0.775 ----- -0.253 RESID 57 (V): ----- -0.081 ----- ----- 1.169 -0.679 RESID 58 (D): ----- -0.209 ----- ----- -1.825 0.123 RESID 59 (L): ----- -0.180 ----- ----- -0.960 0.129 RESID 60 (P): ----- -0.215 ----- ----- -0.585 ----- RESID 61 (I): ----- -0.054 ----- ----- -0.846 -0.055 RESID 62 (R): ----- -0.083 ----- ----- -0.318 -0.038 RESID 63 (Q): ----- -0.144 ----- ----- -0.272 -0.352 RESID 64 (L): ----- -0.221 ----- ----- -1.336 -0.318 RESID 65 (F): ----- ----- ----- ----- -0.855 -1.050 RESID 66 (S): ----- -0.282 ----- ----- -0.503 ----- RESID 67 (S): ----- -0.079 ----- ----- 0.316 0.069 RESID 68 (P): ----- 0.303 ----- ----- 0.418 ----- RESID 69 (T): ----- 0.309 ----- -0.921 ----- 0.529 RESID 70 (P): ----- -0.126 ----- 0.208 1.569 ----- RESID 71 (A): ----- 0.071 ----- 0.479 0.296 0.638 RESID 72 (G): ----- ----- ----- ----- ----- 0.589 RESID 73 (V): ----- -0.123 ----- 0.679 0.082 1.278 RESID 74 (A): ----- -0.214 ----- 0.360 -0.169 0.497 RESID 75 (R): ----- -0.005 ----- 0.753 0.487 -0.113 RESID 76 (A): ----- -0.064 ----- 0.724 -0.950 0.487 RESID 77 (L): ----- 0.004 ----- ----- ----- 0.065 RESID 78 (A): ----- 0.325 ----- ----- 0.160 ----- RESID 79 (A): ----- 0.268 ----- -2.005 -0.016 -0.058 RESID 80 (K): ----- 0.134 ----- -1.702 0.242 -0.103 RESID 81 (S): ----- ----- ----- ----- ----- 0.353 RESID 83 (S): ----- -0.168 ----- -0.062 -0.392 ----- RESID 84 (W): ----- 0.205 ----- ----- -0.242 ----- RESID 85 (S): ----- -0.212 ----- ----- -0.599 ----- RESID 87 (P): ----- -0.201 ----- ----- -0.286 ----- RESID 88 (Q): ----- -0.342 ----- 0.745 -0.816 ----- RESID 89 (F): ----- -0.108 ----- ----- 0.034 ----- RESID 90 (E): ----- 0.047 ----- 0.213 0.046 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 85 Average Difference: 0.053 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.909 ppm Count: 39 Average Difference: -0.312 +/- 0.865 ppm DATA CS_STAT_INFO CB RMS: 0.727 ppm Count: 71 Average Difference: -0.006 +/- 0.732 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 65 Average Difference: -0.068 +/- 0.471 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.414 4.414 4.375 0.039 RESID 3 (M): H 8.447 8.447 8.474 -0.027 RESID 5 (K): HA 4.253 4.253 4.148 0.105 RESID 5 (K): CA 55.810 55.810 57.388 -1.577 RESID 6 (A): HA 4.551 4.551 4.550 0.001 RESID 6 (A): CB 17.947 17.947 19.467 -1.520 RESID 6 (A): H 8.400 8.400 7.477 0.923 RESID 7 (P): HA 4.318 4.318 4.570 -0.252 RESID 7 (P): CB 31.974 31.974 32.824 -0.850 RESID 8 (E): HA 4.366 4.366 4.236 0.130 RESID 8 (E): CB 30.764 30.764 30.702 0.062 RESID 8 (E): H 8.738 8.738 8.872 -0.134 RESID 9 (S): HA 4.521 4.521 4.522 -0.001 RESID 9 (S): CB 65.043 65.043 64.749 0.294 RESID 9 (S): H 8.724 8.724 7.825 0.899 RESID 10 (A): HA 4.082 4.082 4.104 -0.022 RESID 10 (A): CB 18.166 18.166 18.215 -0.049 RESID 10 (A): H 8.547 8.547 8.672 -0.125 RESID 11 (T): HA 3.809 3.809 4.057 -0.248 RESID 11 (T): CA 66.711 66.711 65.384 1.327 RESID 11 (T): CB 68.400 68.400 68.073 0.327 RESID 11 (T): H 8.186 8.186 8.160 0.026 RESID 12 (E): HA 3.576 3.576 3.965 -0.389 RESID 12 (E): CA 60.604 60.604 59.360 1.244 RESID 12 (E): CB 29.805 29.805 28.991 0.815 RESID 12 (E): H 8.073 8.073 7.951 0.122 RESID 13 (K): HA 3.888 3.888 4.023 -0.135 RESID 13 (K): CA 60.352 60.352 59.539 0.813 RESID 13 (K): CB 32.257 32.257 32.053 0.204 RESID 13 (K): H 8.180 8.180 7.668 0.512 RESID 14 (V): HA 3.777 3.777 3.862 -0.085 RESID 14 (V): CA 66.089 66.089 65.137 0.952 RESID 14 (V): CB 31.861 31.861 31.094 0.767 RESID 14 (V): H 7.760 7.760 7.462 0.298 RESID 15 (L): HA 3.972 3.972 4.044 -0.072 RESID 15 (L): CB 42.097 42.097 41.355 0.742 RESID 15 (L): H 8.326 8.326 7.667 0.659 RESID 16 (C): HA 3.638 3.638 3.790 -0.152 RESID 16 (C): CA 65.055 65.055 64.290 0.765 RESID 16 (C): CB 26.610 26.610 26.375 0.235 RESID 16 (C): H 8.531 8.531 8.496 0.035 RESID 17 (A): HA 4.203 4.203 4.081 0.122 RESID 17 (A): CA 55.289 55.289 55.166 0.124 RESID 17 (A): CB 17.539 17.539 18.197 -0.658 RESID 17 (A): H 7.629 7.629 7.578 0.051 RESID 18 (L): HA 4.226 4.226 4.104 0.122 RESID 18 (L): CA 57.699 57.699 57.911 -0.212 RESID 18 (L): CB 42.382 42.382 40.907 1.475 RESID 18 (L): H 8.673 8.673 8.159 0.514 RESID 19 (Y): HA 3.976 3.976 4.298 -0.322 RESID 19 (Y): CB 39.575 39.575 37.395 2.180 RESID 19 (Y): H 9.180 9.180 8.557 0.623 RESID 20 (A): HA 3.885 3.885 3.959 -0.074 RESID 20 (A): CA 55.942 55.942 55.275 0.667 RESID 20 (A): CB 17.847 17.847 18.119 -0.272 RESID 20 (A): H 7.772 7.772 8.044 -0.272 RESID 21 (E): HA 3.995 3.995 4.081 -0.086 RESID 21 (E): CA 58.905 58.905 58.984 -0.079 RESID 21 (E): CB 30.342 30.342 29.538 0.804 RESID 22 (I): HA 3.917 3.917 3.941 -0.024 RESID 22 (I): CA 61.642 61.642 63.523 -1.881 RESID 22 (I): CB 37.107 37.107 38.434 -1.327 RESID 22 (I): H 8.299 8.299 7.348 0.951 RESID 23 (L): HA 4.134 4.134 4.268 -0.134 RESID 23 (L): CA 55.302 55.302 55.159 0.143 RESID 23 (L): CB 42.218 42.218 41.973 0.245 RESID 23 (L): H 8.477 8.477 8.152 0.325 RESID 24 (G): CA 46.801 46.801 45.630 1.171 RESID 24 (G): H 7.853 7.853 8.144 -0.291 RESID 25 (V): HA 4.590 4.590 4.508 0.082 RESID 25 (V): CB 34.203 34.203 33.787 0.416 RESID 25 (V): H 7.349 7.349 7.338 0.011 RESID 26 (E): HA 4.029 4.029 4.155 -0.126 RESID 26 (E): CA 58.870 58.870 57.913 0.957 RESID 26 (E): CB 30.613 30.613 30.124 0.489 RESID 26 (E): H 8.416 8.416 8.583 -0.167 RESID 27 (R): HA 4.464 4.464 4.421 0.043 RESID 27 (R): CB 32.007 32.007 32.569 -0.562 RESID 27 (R): H 7.729 7.729 7.622 0.107 RESID 28 (V): HA 4.077 4.077 4.380 -0.303 RESID 28 (V): CA 61.719 61.719 60.986 0.733 RESID 28 (V): CB 34.774 34.774 34.073 0.701 RESID 28 (V): H 8.344 8.344 8.449 -0.105 RESID 29 (G): H 9.223 9.223 8.763 0.460 RESID 30 (V): HA 3.581 3.581 3.870 -0.289 RESID 30 (V): CA 64.307 64.307 64.088 0.219 RESID 30 (V): CB 31.617 31.617 32.125 -0.508 RESID 30 (V): H 8.155 8.155 8.621 -0.466 RESID 31 (D): HA 5.041 5.041 4.878 0.163 RESID 31 (D): CB 41.177 41.177 40.724 0.453 RESID 31 (D): H 8.149 8.149 8.290 -0.141 RESID 32 (D): HA 4.622 4.622 4.630 -0.008 RESID 32 (D): CB 41.799 41.799 41.064 0.735 RESID 32 (D): H 7.289 7.289 7.554 -0.265 RESID 33 (A): HA 4.093 4.093 4.575 -0.482 RESID 33 (A): CA 51.549 51.549 51.477 0.072 RESID 33 (A): CB 19.554 19.554 20.153 -0.599 RESID 33 (A): H 8.885 8.885 8.838 0.047 RESID 34 (F): HA 3.956 3.956 3.999 -0.043 RESID 34 (F): CA 62.655 62.655 62.131 0.524 RESID 34 (F): CB 40.196 40.196 39.351 0.845 RESID 34 (F): H 8.409 8.409 8.224 0.185 RESID 36 (D): HA 4.494 4.494 4.545 -0.051 RESID 36 (D): CB 40.185 40.185 40.269 -0.084 RESID 37 (L): HA 4.347 4.347 4.307 0.040 RESID 37 (L): CB 43.535 43.535 41.956 1.579 RESID 37 (L): H 7.059 7.059 7.630 -0.571 RESID 38 (G): CA 44.575 44.575 44.786 -0.211 RESID 38 (G): H 7.451 7.451 7.722 -0.271 RESID 39 (G): CA 46.469 46.469 44.374 2.095 RESID 39 (G): H 7.624 7.624 7.724 -0.100 RESID 40 (S): HA 4.936 4.936 4.886 0.050 RESID 40 (S): CB 66.690 66.690 66.360 0.330 RESID 40 (S): H 6.796 6.796 8.338 -1.542 RESID 42 (A): HA 4.194 4.194 4.218 -0.024 RESID 42 (A): CB 18.306 18.306 18.519 -0.213 RESID 43 (L): HA 4.163 4.163 4.168 -0.005 RESID 43 (L): CB 41.833 41.833 41.741 0.092 RESID 44 (A): HA 3.612 3.612 3.278 0.334 RESID 44 (A): CA 54.838 54.838 54.886 -0.048 RESID 44 (A): CB 18.153 18.153 17.782 0.371 RESID 44 (A): H 8.864 8.864 8.028 0.836 RESID 45 (M): HA 4.200 4.200 3.894 0.306 RESID 45 (M): CA 58.019 58.019 59.385 -1.366 RESID 45 (M): CB 31.141 31.141 32.378 -1.237 RESID 45 (M): H 7.669 7.669 7.636 0.033 RESID 46 (R): HA 4.187 4.187 4.124 0.063 RESID 46 (R): CB 29.748 29.748 29.261 0.487 RESID 46 (R): H 7.239 7.239 7.291 -0.052 RESID 47 (L): HA 3.914 3.914 4.056 -0.142 RESID 47 (L): CB 41.255 41.255 41.460 -0.205 RESID 47 (L): H 8.227 8.227 7.877 0.350 RESID 48 (I): HA 3.552 3.552 3.457 0.095 RESID 48 (I): CA 65.226 65.226 65.463 -0.237 RESID 48 (I): CB 37.672 37.672 37.155 0.517 RESID 48 (I): H 8.534 8.534 7.685 0.849 RESID 49 (A): HA 4.199 4.199 3.970 0.229 RESID 49 (A): CB 17.884 17.884 18.165 -0.280 RESID 49 (A): H 7.620 7.620 7.553 0.067 RESID 50 (R): HA 4.240 4.240 4.423 -0.183 RESID 50 (R): H 7.973 7.973 7.961 0.012 RESID 51 (I): HA 3.368 3.368 3.674 -0.305 RESID 51 (I): CA 66.422 66.422 65.529 0.893 RESID 51 (I): CB 37.825 37.825 37.564 0.261 RESID 51 (I): H 8.862 8.862 8.637 0.225 RESID 52 (R): HA 4.061 4.061 4.160 -0.099 RESID 52 (R): CA 59.614 59.614 59.346 0.268 RESID 52 (R): CB 29.519 29.519 29.867 -0.348 RESID 52 (R): H 7.861 7.861 8.046 -0.185 RESID 53 (E): HA 3.969 3.969 4.123 -0.154 RESID 53 (E): CA 59.311 59.311 58.839 0.472 RESID 53 (E): CB 30.277 30.277 29.566 0.711 RESID 53 (E): H 7.847 7.847 7.531 0.316 RESID 54 (E): HA 4.338 4.338 4.241 0.097 RESID 54 (E): CB 30.642 30.642 30.303 0.339 RESID 54 (E): H 8.514 8.514 8.071 0.443 RESID 55 (L): HA 4.680 4.680 4.514 0.166 RESID 55 (L): CB 43.328 43.328 42.789 0.539 RESID 55 (L): H 8.658 8.658 8.307 0.351 RESID 56 (G): CA 46.596 46.596 45.775 0.821 RESID 56 (G): H 7.693 7.693 7.781 -0.088 RESID 57 (V): HA 4.417 4.417 4.415 0.002 RESID 57 (V): CB 35.473 35.473 34.623 0.850 RESID 57 (V): H 6.534 6.534 7.225 -0.691 RESID 58 (D): HA 4.675 4.675 4.590 0.085 RESID 58 (D): CB 41.821 41.821 39.522 2.299 RESID 58 (D): H 8.555 8.555 8.502 0.053 RESID 59 (L): HA 4.537 4.537 4.550 -0.013 RESID 59 (L): CB 44.310 44.310 43.024 1.286 RESID 59 (L): H 8.395 8.395 7.777 0.618 RESID 60 (P): HA 4.418 4.418 4.546 -0.128 RESID 60 (P): CB 32.391 32.391 32.945 -0.554 RESID 61 (I): HA 3.635 3.635 3.418 0.217 RESID 61 (I): CB 37.572 37.572 37.783 -0.211 RESID 61 (I): H 8.748 8.748 8.490 0.258 RESID 62 (R): HA 3.995 3.995 4.225 -0.230 RESID 62 (R): CB 29.519 29.519 29.231 0.288 RESID 62 (R): H 8.419 8.419 8.464 -0.045 RESID 63 (Q): HA 4.027 4.027 4.122 -0.095 RESID 63 (Q): CB 28.519 28.519 28.678 -0.160 RESID 63 (Q): H 7.443 7.443 7.641 -0.198 RESID 64 (L): HA 3.834 3.834 3.959 -0.125 RESID 64 (L): CB 40.786 40.786 41.649 -0.863 RESID 64 (L): H 7.261 7.261 7.262 -0.001 RESID 65 (F): CB 38.158 38.158 38.706 -0.548 RESID 65 (F): H 7.405 7.405 7.634 -0.229 RESID 66 (S): HA 4.368 4.368 4.524 -0.156 RESID 66 (S): CB 63.456 63.456 63.771 -0.315 RESID 67 (S): HA 4.801 4.801 4.989 -0.188 RESID 67 (S): CB 64.236 64.236 63.901 0.335 RESID 67 (S): H 7.679 7.679 7.583 0.096 RESID 68 (P): HA 4.982 4.982 4.783 0.199 RESID 68 (P): CB 32.626 32.626 32.349 0.277 RESID 69 (T): HA 5.519 5.519 5.210 0.309 RESID 69 (T): CA 58.316 58.316 58.841 -0.525 RESID 69 (T): H 8.253 8.253 7.766 0.487 RESID 70 (P): HA 3.787 3.787 3.883 -0.096 RESID 70 (P): CA 65.995 65.995 65.403 0.592 RESID 70 (P): CB 32.865 32.865 31.212 1.653 RESID 71 (A): HA 4.122 4.122 4.050 0.072 RESID 71 (A): CA 55.368 55.368 54.993 0.374 RESID 71 (A): CB 18.613 18.613 18.206 0.407 RESID 71 (A): H 8.775 8.775 8.002 0.773 RESID 72 (G): H 8.186 8.186 7.443 0.743 RESID 73 (V): HA 3.565 3.565 3.606 -0.041 RESID 73 (V): CA 66.671 66.671 65.896 0.775 RESID 73 (V): CB 31.440 31.440 31.651 -0.211 RESID 73 (V): H 9.142 9.142 7.751 1.391 RESID 74 (A): HA 3.772 3.772 4.006 -0.234 RESID 74 (A): CA 55.788 55.788 55.314 0.474 RESID 74 (A): CB 18.080 18.080 18.256 -0.176 RESID 74 (A): H 8.659 8.659 7.888 0.771 RESID 75 (R): HA 4.043 4.043 4.055 -0.012 RESID 75 (R): CA 59.563 59.563 58.508 1.055 RESID 75 (R): CB 30.311 30.311 29.912 0.399 RESID 75 (R): H 7.694 7.694 7.693 0.001 RESID 76 (A): HA 4.153 4.153 4.220 -0.067 RESID 76 (A): CA 54.796 54.796 54.347 0.449 RESID 76 (A): CB 17.493 17.493 18.683 -1.190 RESID 76 (A): H 7.877 7.877 7.490 0.387 RESID 77 (L): HA 3.974 3.974 4.069 -0.095 RESID 77 (L): H 8.484 8.484 7.761 0.723 RESID 78 (A): HA 4.192 4.192 3.822 0.370 RESID 78 (A): CB 18.191 18.191 17.853 0.338 RESID 79 (A): HA 4.193 4.193 3.990 0.203 RESID 79 (A): CA 53.313 53.313 54.690 -1.377 RESID 79 (A): CB 18.379 18.379 18.367 0.012 RESID 79 (A): H 7.624 7.624 7.557 0.067 RESID 80 (K): HA 4.241 4.241 4.068 0.173 RESID 80 (K): CA 56.363 56.363 58.868 -2.505 RESID 80 (K): CB 32.340 32.340 32.303 0.037 RESID 80 (K): H 7.759 7.759 7.882 -0.123 RESID 81 (S): H 7.888 7.888 7.814 0.074 RESID 83 (S): HA 4.323 4.323 4.524 -0.201 RESID 83 (S): CA 58.644 58.644 57.557 1.087 RESID 83 (S): CB 63.434 63.434 64.246 -0.812 RESID 84 (W): HA 4.645 4.645 4.806 -0.161 RESID 84 (W): CB 29.473 29.473 29.879 -0.406 RESID 85 (S): HA 4.314 4.314 4.392 -0.078 RESID 85 (S): CB 63.726 63.726 64.340 -0.614 RESID 87 (P): HA 4.323 4.323 4.395 -0.072 RESID 87 (P): CB 31.915 31.915 32.380 -0.465 RESID 88 (Q): HA 4.242 4.242 4.548 -0.306 RESID 88 (Q): CA 55.771 55.771 54.816 0.954 RESID 88 (Q): CB 29.293 29.293 30.760 -1.467 RESID 89 (F): HA 4.650 4.650 4.818 -0.168 RESID 89 (F): CB 39.577 39.577 40.011 -0.435 RESID 90 (E): HA 4.241 4.241 4.770 -0.529 RESID 90 (E): CA 56.363 56.363 55.459 0.904 RESID 90 (E): CB 30.354 30.354 31.347 -0.993 N HA C CA CB H RESID 5 (K): ----- 0.105 ----- -1.577 ----- ----- RESID 6 (A): ----- 0.001 ----- ----- -1.520 0.923 RESID 7 (P): ----- -0.252 ----- ----- -0.850 ----- RESID 8 (E): ----- 0.130 ----- ----- 0.062 -0.134 RESID 9 (S): ----- -0.001 ----- ----- 0.294 0.899 RESID 10 (A): ----- -0.022 ----- ----- -0.049 -0.125 RESID 11 (T): ----- -0.248 ----- 1.327 0.327 0.026 RESID 12 (E): ----- -0.389 ----- 1.244 0.815 0.122 RESID 13 (K): ----- -0.135 ----- 0.813 0.204 0.512 RESID 14 (V): ----- -0.085 ----- 0.952 0.767 0.298 RESID 15 (L): ----- -0.072 ----- ----- 0.742 0.659 RESID 16 (C): ----- -0.152 ----- 0.765 0.235 0.035 RESID 17 (A): ----- 0.122 ----- 0.124 -0.658 0.051 RESID 18 (L): ----- 0.122 ----- -0.212 1.475 0.514 RESID 19 (Y): ----- -0.322 ----- ----- 2.180 0.623 RESID 20 (A): ----- -0.074 ----- 0.667 -0.272 -0.272 RESID 21 (E): ----- -0.086 ----- -0.079 0.804 ----- RESID 22 (I): ----- -0.024 ----- -1.881 -1.327 0.951 RESID 23 (L): ----- -0.134 ----- 0.143 0.245 0.325 RESID 24 (G): ----- ----- ----- 1.171 ----- -0.291 RESID 25 (V): ----- 0.082 ----- ----- 0.416 0.011 RESID 26 (E): ----- -0.126 ----- 0.957 0.489 -0.167 RESID 27 (R): ----- 0.043 ----- ----- -0.562 0.107 RESID 28 (V): ----- -0.303 ----- 0.733 0.701 -0.105 RESID 29 (G): ----- ----- ----- ----- ----- 0.460 RESID 30 (V): ----- -0.289 ----- 0.219 -0.508 -0.466 RESID 31 (D): ----- 0.163 ----- ----- 0.453 -0.141 RESID 32 (D): ----- -0.008 ----- ----- 0.735 -0.265 RESID 33 (A): ----- -0.482 ----- 0.072 -0.599 0.047 RESID 34 (F): ----- -0.043 ----- 0.524 0.845 0.185 RESID 36 (D): ----- -0.051 ----- ----- -0.084 ----- RESID 37 (L): ----- 0.040 ----- ----- 1.579 -0.571 RESID 38 (G): ----- ----- ----- -0.211 ----- -0.271 RESID 39 (G): ----- ----- ----- 2.095 ----- -0.100 RESID 40 (S): ----- 0.050 ----- ----- 0.330 -1.542 RESID 42 (A): ----- -0.024 ----- ----- -0.213 ----- RESID 43 (L): ----- -0.005 ----- ----- 0.092 ----- RESID 44 (A): ----- 0.334 ----- -0.048 0.371 0.836 RESID 45 (M): ----- 0.306 ----- -1.366 -1.237 0.033 RESID 46 (R): ----- 0.063 ----- ----- 0.487 -0.052 RESID 47 (L): ----- -0.142 ----- ----- -0.205 0.350 RESID 48 (I): ----- 0.095 ----- -0.237 0.517 0.849 RESID 49 (A): ----- 0.229 ----- ----- -0.280 0.067 RESID 50 (R): ----- -0.183 ----- ----- ----- 0.012 RESID 51 (I): ----- -0.305 ----- 0.893 0.261 0.225 RESID 52 (R): ----- -0.099 ----- 0.268 -0.348 -0.185 RESID 53 (E): ----- -0.154 ----- 0.472 0.711 0.316 RESID 54 (E): ----- 0.097 ----- ----- 0.339 0.443 RESID 55 (L): ----- 0.166 ----- ----- 0.539 0.351 RESID 56 (G): ----- ----- ----- 0.821 ----- -0.088 RESID 57 (V): ----- 0.002 ----- ----- 0.850 -0.691 RESID 58 (D): ----- 0.085 ----- ----- 2.299 0.053 RESID 59 (L): ----- -0.013 ----- ----- 1.286 0.618 RESID 60 (P): ----- -0.128 ----- ----- -0.554 ----- RESID 61 (I): ----- 0.217 ----- ----- -0.211 0.258 RESID 62 (R): ----- -0.230 ----- ----- 0.288 -0.045 RESID 63 (Q): ----- -0.095 ----- ----- -0.160 -0.198 RESID 64 (L): ----- -0.125 ----- ----- -0.863 -0.001 RESID 65 (F): ----- ----- ----- ----- -0.548 -0.229 RESID 66 (S): ----- -0.156 ----- ----- -0.315 ----- RESID 67 (S): ----- -0.188 ----- ----- 0.335 0.096 RESID 68 (P): ----- 0.199 ----- ----- 0.277 ----- RESID 69 (T): ----- 0.309 ----- -0.525 ----- 0.487 RESID 70 (P): ----- -0.096 ----- 0.592 1.653 ----- RESID 71 (A): ----- 0.072 ----- 0.374 0.407 0.773 RESID 72 (G): ----- ----- ----- ----- ----- 0.743 RESID 73 (V): ----- -0.041 ----- 0.775 -0.211 1.391 RESID 74 (A): ----- -0.234 ----- 0.474 -0.176 0.771 RESID 75 (R): ----- -0.012 ----- 1.055 0.399 0.001 RESID 76 (A): ----- -0.067 ----- 0.449 -1.190 0.387 RESID 77 (L): ----- -0.095 ----- ----- ----- 0.723 RESID 78 (A): ----- 0.370 ----- ----- 0.338 ----- RESID 79 (A): ----- 0.203 ----- -1.377 0.012 0.067 RESID 80 (K): ----- 0.173 ----- -2.505 0.037 -0.123 RESID 81 (S): ----- ----- ----- ----- ----- 0.074 RESID 83 (S): ----- -0.201 ----- 1.087 -0.812 ----- RESID 84 (W): ----- -0.161 ----- ----- -0.406 ----- RESID 85 (S): ----- -0.078 ----- ----- -0.614 ----- RESID 87 (P): ----- -0.072 ----- ----- -0.465 ----- RESID 88 (Q): ----- -0.306 ----- 0.954 -1.467 ----- RESID 89 (F): ----- -0.168 ----- ----- -0.435 ----- RESID 90 (E): ----- -0.529 ----- 0.904 -0.993 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 85 Average Difference: 0.046 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.978 ppm Count: 39 Average Difference: -0.280 +/- 0.949 ppm DATA CS_STAT_INFO CB RMS: 0.780 ppm Count: 71 Average Difference: -0.099 +/- 0.780 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 65 Average Difference: -0.163 +/- 0.463 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.414 4.414 4.578 -0.164 RESID 3 (M): H 8.447 8.447 8.130 0.317 RESID 5 (K): HA 4.253 4.253 4.384 -0.131 RESID 5 (K): CA 55.810 55.810 55.748 0.062 RESID 6 (A): HA 4.551 4.551 4.645 -0.094 RESID 6 (A): CB 17.947 17.947 18.270 -0.323 RESID 6 (A): H 8.400 8.400 8.592 -0.192 RESID 7 (P): HA 4.318 4.318 4.506 -0.188 RESID 7 (P): CB 31.974 31.974 33.019 -1.045 RESID 8 (E): HA 4.366 4.366 4.378 -0.012 RESID 8 (E): CB 30.764 30.764 31.889 -1.125 RESID 8 (E): H 8.738 8.738 8.798 -0.060 RESID 9 (S): HA 4.521 4.521 4.530 -0.009 RESID 9 (S): CB 65.043 65.043 64.185 0.858 RESID 9 (S): H 8.724 8.724 8.126 0.598 RESID 10 (A): HA 4.082 4.082 4.120 -0.039 RESID 10 (A): CB 18.166 18.166 18.975 -0.809 RESID 10 (A): H 8.547 8.547 8.747 -0.200 RESID 11 (T): HA 3.809 3.809 4.008 -0.199 RESID 11 (T): CA 66.711 66.711 65.786 0.925 RESID 11 (T): CB 68.400 68.400 68.791 -0.391 RESID 11 (T): H 8.186 8.186 7.831 0.355 RESID 12 (E): HA 3.576 3.576 3.921 -0.345 RESID 12 (E): CA 60.604 60.604 59.433 1.171 RESID 12 (E): CB 29.805 29.805 29.330 0.475 RESID 12 (E): H 8.073 8.073 8.019 0.054 RESID 13 (K): HA 3.888 3.888 4.027 -0.139 RESID 13 (K): CA 60.352 60.352 59.513 0.839 RESID 13 (K): CB 32.257 32.257 32.016 0.241 RESID 13 (K): H 8.180 8.180 7.618 0.562 RESID 14 (V): HA 3.777 3.777 3.821 -0.044 RESID 14 (V): CA 66.089 66.089 65.362 0.727 RESID 14 (V): CB 31.861 31.861 31.719 0.142 RESID 14 (V): H 7.760 7.760 7.428 0.332 RESID 15 (L): HA 3.972 3.972 4.033 -0.061 RESID 15 (L): CB 42.097 42.097 41.420 0.677 RESID 15 (L): H 8.326 8.326 7.605 0.721 RESID 16 (C): HA 3.638 3.638 3.747 -0.109 RESID 16 (C): CA 65.055 65.055 63.491 1.564 RESID 16 (C): CB 26.610 26.610 27.220 -0.610 RESID 16 (C): H 8.531 8.531 8.229 0.302 RESID 17 (A): HA 4.203 4.203 4.016 0.187 RESID 17 (A): CA 55.289 55.289 55.215 0.074 RESID 17 (A): CB 17.539 17.539 18.270 -0.731 RESID 17 (A): H 7.629 7.629 7.592 0.037 RESID 18 (L): HA 4.226 4.226 4.195 0.031 RESID 18 (L): CA 57.699 57.699 57.886 -0.187 RESID 18 (L): CB 42.382 42.382 40.837 1.545 RESID 18 (L): H 8.673 8.673 8.145 0.528 RESID 19 (Y): HA 3.976 3.976 4.367 -0.391 RESID 19 (Y): CB 39.575 39.575 37.311 2.264 RESID 19 (Y): H 9.180 9.180 8.399 0.781 RESID 20 (A): HA 3.885 3.885 3.959 -0.074 RESID 20 (A): CA 55.942 55.942 55.267 0.676 RESID 20 (A): CB 17.847 17.847 18.099 -0.252 RESID 20 (A): H 7.772 7.772 8.100 -0.328 RESID 21 (E): HA 3.995 3.995 4.027 -0.032 RESID 21 (E): CA 58.905 58.905 59.160 -0.255 RESID 21 (E): CB 30.342 30.342 29.800 0.542 RESID 22 (I): HA 3.917 3.917 3.927 -0.010 RESID 22 (I): CA 61.642 61.642 63.596 -1.954 RESID 22 (I): CB 37.107 37.107 38.269 -1.162 RESID 22 (I): H 8.299 8.299 7.436 0.863 RESID 23 (L): HA 4.134 4.134 4.310 -0.176 RESID 23 (L): CA 55.302 55.302 55.194 0.107 RESID 23 (L): CB 42.218 42.218 41.972 0.246 RESID 23 (L): H 8.477 8.477 8.055 0.422 RESID 24 (G): CA 46.801 46.801 45.707 1.094 RESID 24 (G): H 7.853 7.853 8.028 -0.175 RESID 25 (V): HA 4.590 4.590 4.528 0.062 RESID 25 (V): CB 34.203 34.203 33.792 0.411 RESID 25 (V): H 7.349 7.349 7.366 -0.017 RESID 26 (E): HA 4.029 4.029 4.190 -0.161 RESID 26 (E): CA 58.870 58.870 57.564 1.306 RESID 26 (E): CB 30.613 30.613 30.106 0.507 RESID 26 (E): H 8.416 8.416 8.557 -0.141 RESID 27 (R): HA 4.464 4.464 4.474 -0.010 RESID 27 (R): CB 32.007 32.007 32.699 -0.692 RESID 27 (R): H 7.729 7.729 7.554 0.175 RESID 28 (V): HA 4.077 4.077 4.367 -0.290 RESID 28 (V): CA 61.719 61.719 60.996 0.723 RESID 28 (V): CB 34.774 34.774 34.154 0.620 RESID 28 (V): H 8.344 8.344 8.613 -0.269 RESID 29 (G): H 9.223 9.223 9.074 0.149 RESID 30 (V): HA 3.581 3.581 3.776 -0.195 RESID 30 (V): CA 64.307 64.307 65.127 -0.820 RESID 30 (V): CB 31.617 31.617 31.912 -0.295 RESID 30 (V): H 8.155 8.155 8.396 -0.241 RESID 31 (D): HA 5.041 5.041 4.663 0.378 RESID 31 (D): CB 41.177 41.177 41.083 0.094 RESID 31 (D): H 8.149 8.149 8.153 -0.004 RESID 32 (D): HA 4.622 4.622 4.675 -0.053 RESID 32 (D): CB 41.799 41.799 41.216 0.583 RESID 32 (D): H 7.289 7.289 7.688 -0.399 RESID 33 (A): HA 4.093 4.093 4.386 -0.293 RESID 33 (A): CA 51.549 51.549 51.784 -0.235 RESID 33 (A): CB 19.554 19.554 19.837 -0.282 RESID 33 (A): H 8.885 8.885 8.676 0.209 RESID 34 (F): HA 3.956 3.956 3.947 0.009 RESID 34 (F): CA 62.655 62.655 62.309 0.346 RESID 34 (F): CB 40.196 40.196 39.286 0.910 RESID 34 (F): H 8.409 8.409 8.522 -0.113 RESID 36 (D): HA 4.494 4.494 4.486 0.008 RESID 36 (D): CB 40.185 40.185 40.727 -0.542 RESID 37 (L): HA 4.347 4.347 4.271 0.076 RESID 37 (L): CB 43.535 43.535 42.132 1.403 RESID 37 (L): H 7.059 7.059 7.792 -0.733 RESID 38 (G): CA 44.575 44.575 44.872 -0.297 RESID 38 (G): H 7.451 7.451 7.521 -0.070 RESID 39 (G): CA 46.469 46.469 44.366 2.103 RESID 39 (G): H 7.624 7.624 7.676 -0.052 RESID 40 (S): HA 4.936 4.936 4.822 0.114 RESID 40 (S): CB 66.690 66.690 64.954 1.736 RESID 40 (S): H 6.796 6.796 8.240 -1.444 RESID 42 (A): HA 4.194 4.194 4.191 0.003 RESID 42 (A): CB 18.306 18.306 17.957 0.349 RESID 43 (L): HA 4.163 4.163 4.162 0.001 RESID 43 (L): CB 41.833 41.833 41.505 0.328 RESID 44 (A): HA 3.612 3.612 3.348 0.264 RESID 44 (A): CA 54.838 54.838 55.013 -0.175 RESID 44 (A): CB 18.153 18.153 18.137 0.016 RESID 44 (A): H 8.864 8.864 8.691 0.173 RESID 45 (M): HA 4.200 4.200 3.909 0.291 RESID 45 (M): CA 58.019 58.019 59.709 -1.690 RESID 45 (M): CB 31.141 31.141 32.478 -1.337 RESID 45 (M): H 7.669 7.669 8.228 -0.559 RESID 46 (R): HA 4.187 4.187 4.114 0.073 RESID 46 (R): CB 29.748 29.748 29.520 0.228 RESID 46 (R): H 7.239 7.239 7.875 -0.636 RESID 47 (L): HA 3.914 3.914 4.073 -0.159 RESID 47 (L): CB 41.255 41.255 41.185 0.070 RESID 47 (L): H 8.227 8.227 8.172 0.055 RESID 48 (I): HA 3.552 3.552 3.559 -0.007 RESID 48 (I): CA 65.226 65.226 65.205 0.021 RESID 48 (I): CB 37.672 37.672 37.338 0.334 RESID 48 (I): H 8.534 8.534 7.825 0.709 RESID 49 (A): HA 4.199 4.199 4.041 0.158 RESID 49 (A): CB 17.884 17.884 18.265 -0.381 RESID 49 (A): H 7.620 7.620 7.843 -0.223 RESID 50 (R): HA 4.240 4.240 4.118 0.122 RESID 50 (R): H 7.973 7.973 8.331 -0.358 RESID 51 (I): HA 3.368 3.368 3.732 -0.364 RESID 51 (I): CA 66.422 66.422 65.484 0.938 RESID 51 (I): CB 37.825 37.825 37.549 0.276 RESID 51 (I): H 8.862 8.862 8.323 0.539 RESID 52 (R): HA 4.061 4.061 4.300 -0.239 RESID 52 (R): CA 59.614 59.614 58.407 1.207 RESID 52 (R): CB 29.519 29.519 29.417 0.102 RESID 52 (R): H 7.861 7.861 7.811 0.050 RESID 53 (E): HA 3.969 3.969 4.149 -0.180 RESID 53 (E): CA 59.311 59.311 58.903 0.408 RESID 53 (E): CB 30.277 30.277 29.598 0.679 RESID 53 (E): H 7.847 7.847 7.711 0.136 RESID 54 (E): HA 4.338 4.338 4.232 0.106 RESID 54 (E): CB 30.642 30.642 30.555 0.087 RESID 54 (E): H 8.514 8.514 7.984 0.530 RESID 55 (L): HA 4.680 4.680 4.585 0.095 RESID 55 (L): CB 43.328 43.328 43.003 0.325 RESID 55 (L): H 8.658 8.658 8.345 0.313 RESID 56 (G): CA 46.596 46.596 45.961 0.635 RESID 56 (G): H 7.693 7.693 7.954 -0.261 RESID 57 (V): HA 4.417 4.417 4.511 -0.094 RESID 57 (V): CB 35.473 35.473 34.874 0.599 RESID 57 (V): H 6.534 6.534 7.172 -0.638 RESID 58 (D): HA 4.675 4.675 4.749 -0.074 RESID 58 (D): CB 41.821 41.821 43.447 -1.626 RESID 58 (D): H 8.555 8.555 8.286 0.269 RESID 59 (L): HA 4.537 4.537 4.688 -0.151 RESID 59 (L): CB 44.310 44.310 44.307 0.003 RESID 59 (L): H 8.395 8.395 8.276 0.119 RESID 60 (P): HA 4.418 4.418 4.665 -0.247 RESID 60 (P): CB 32.391 32.391 32.839 -0.448 RESID 61 (I): HA 3.635 3.635 3.855 -0.220 RESID 61 (I): CB 37.572 37.572 38.139 -0.567 RESID 61 (I): H 8.748 8.748 8.597 0.151 RESID 62 (R): HA 3.995 3.995 3.989 0.006 RESID 62 (R): CB 29.519 29.519 29.593 -0.074 RESID 62 (R): H 8.419 8.419 8.375 0.044 RESID 63 (Q): HA 4.027 4.027 4.227 -0.200 RESID 63 (Q): CB 28.519 28.519 28.054 0.465 RESID 63 (Q): H 7.443 7.443 7.841 -0.398 RESID 64 (L): HA 3.834 3.834 4.025 -0.191 RESID 64 (L): CB 40.786 40.786 42.008 -1.222 RESID 64 (L): H 7.261 7.261 7.765 -0.504 RESID 65 (F): CB 38.158 38.158 38.880 -0.722 RESID 65 (F): H 7.405 7.405 8.263 -0.858 RESID 66 (S): HA 4.368 4.368 4.549 -0.181 RESID 66 (S): CB 63.456 63.456 64.349 -0.893 RESID 67 (S): HA 4.801 4.801 4.853 -0.052 RESID 67 (S): CB 64.236 64.236 63.507 0.729 RESID 67 (S): H 7.679 7.679 7.597 0.082 RESID 68 (P): HA 4.982 4.982 4.684 0.298 RESID 68 (P): CB 32.626 32.626 31.833 0.793 RESID 69 (T): HA 5.519 5.519 5.212 0.307 RESID 69 (T): CA 58.316 58.316 59.197 -0.880 RESID 69 (T): H 8.253 8.253 7.585 0.668 RESID 70 (P): HA 3.787 3.787 3.824 -0.037 RESID 70 (P): CA 65.995 65.995 65.641 0.353 RESID 70 (P): CB 32.865 32.865 31.244 1.621 RESID 71 (A): HA 4.122 4.122 4.191 -0.069 RESID 71 (A): CA 55.368 55.368 54.998 0.370 RESID 71 (A): CB 18.613 18.613 18.178 0.435 RESID 71 (A): H 8.775 8.775 8.018 0.757 RESID 72 (G): H 8.186 8.186 7.577 0.609 RESID 73 (V): HA 3.565 3.565 3.766 -0.201 RESID 73 (V): CA 66.671 66.671 65.104 1.567 RESID 73 (V): CB 31.440 31.440 30.844 0.596 RESID 73 (V): H 9.142 9.142 8.157 0.985 RESID 74 (A): HA 3.772 3.772 3.976 -0.204 RESID 74 (A): CA 55.788 55.788 55.549 0.239 RESID 74 (A): CB 18.080 18.080 18.330 -0.250 RESID 74 (A): H 8.659 8.659 8.381 0.278 RESID 75 (R): HA 4.043 4.043 4.070 -0.027 RESID 75 (R): CA 59.563 59.563 58.775 0.788 RESID 75 (R): CB 30.311 30.311 29.860 0.451 RESID 75 (R): H 7.694 7.694 7.773 -0.079 RESID 76 (A): HA 4.153 4.153 4.155 -0.002 RESID 76 (A): CA 54.796 54.796 54.647 0.149 RESID 76 (A): CB 17.493 17.493 18.356 -0.863 RESID 76 (A): H 7.877 7.877 7.533 0.344 RESID 77 (L): HA 3.974 3.974 3.938 0.036 RESID 77 (L): H 8.484 8.484 8.209 0.275 RESID 78 (A): HA 4.192 4.192 4.002 0.190 RESID 78 (A): CB 18.191 18.191 18.183 0.008 RESID 79 (A): HA 4.193 4.193 4.074 0.119 RESID 79 (A): CA 53.313 53.313 54.728 -1.415 RESID 79 (A): CB 18.379 18.379 18.317 0.062 RESID 79 (A): H 7.624 7.624 7.618 0.006 RESID 80 (K): HA 4.241 4.241 4.014 0.227 RESID 80 (K): CA 56.363 56.363 59.116 -2.753 RESID 80 (K): CB 32.340 32.340 32.256 0.084 RESID 80 (K): H 7.759 7.759 7.694 0.065 RESID 81 (S): H 7.888 7.888 7.429 0.459 RESID 83 (S): HA 4.323 4.323 4.454 -0.131 RESID 83 (S): CA 58.644 58.644 57.862 0.782 RESID 83 (S): CB 63.434 63.434 64.072 -0.638 RESID 84 (W): HA 4.645 4.645 4.502 0.143 RESID 84 (W): CB 29.473 29.473 29.720 -0.247 RESID 85 (S): HA 4.314 4.314 4.440 -0.126 RESID 85 (S): CB 63.726 63.726 64.239 -0.513 RESID 87 (P): HA 4.323 4.323 4.391 -0.068 RESID 87 (P): CB 31.915 31.915 33.226 -1.311 RESID 88 (Q): HA 4.242 4.242 4.306 -0.064 RESID 88 (Q): CA 55.771 55.771 54.430 1.341 RESID 88 (Q): CB 29.293 29.293 31.335 -2.042 RESID 89 (F): HA 4.650 4.650 4.540 0.110 RESID 89 (F): CB 39.577 39.577 39.732 -0.155 RESID 90 (E): HA 4.241 4.241 4.398 -0.157 RESID 90 (E): CA 56.363 56.363 56.773 -0.410 RESID 90 (E): CB 30.354 30.354 30.559 -0.205 N HA C CA CB H RESID 5 (K): ----- -0.131 ----- 0.062 ----- ----- RESID 6 (A): ----- -0.094 ----- ----- -0.323 -0.192 RESID 7 (P): ----- -0.188 ----- ----- -1.045 ----- RESID 8 (E): ----- -0.012 ----- ----- -1.125 -0.060 RESID 9 (S): ----- -0.009 ----- ----- 0.858 0.598 RESID 10 (A): ----- -0.039 ----- ----- -0.809 -0.200 RESID 11 (T): ----- -0.199 ----- 0.925 -0.391 0.355 RESID 12 (E): ----- -0.345 ----- 1.171 0.475 0.054 RESID 13 (K): ----- -0.139 ----- 0.839 0.241 0.562 RESID 14 (V): ----- -0.044 ----- 0.727 0.142 0.332 RESID 15 (L): ----- -0.061 ----- ----- 0.677 0.721 RESID 16 (C): ----- -0.109 ----- 1.564 -0.610 0.302 RESID 17 (A): ----- 0.187 ----- 0.074 -0.731 0.037 RESID 18 (L): ----- 0.031 ----- -0.187 1.545 0.528 RESID 19 (Y): ----- -0.391 ----- ----- 2.264 0.781 RESID 20 (A): ----- -0.074 ----- 0.676 -0.252 -0.328 RESID 21 (E): ----- -0.032 ----- -0.255 0.542 ----- RESID 22 (I): ----- -0.010 ----- -1.954 -1.162 0.863 RESID 23 (L): ----- -0.176 ----- 0.107 0.246 0.422 RESID 24 (G): ----- ----- ----- 1.094 ----- -0.175 RESID 25 (V): ----- 0.062 ----- ----- 0.411 -0.017 RESID 26 (E): ----- -0.161 ----- 1.306 0.507 -0.141 RESID 27 (R): ----- -0.010 ----- ----- -0.692 0.175 RESID 28 (V): ----- -0.290 ----- 0.723 0.620 -0.269 RESID 29 (G): ----- ----- ----- ----- ----- 0.149 RESID 30 (V): ----- -0.195 ----- -0.820 -0.295 -0.241 RESID 31 (D): ----- 0.378 ----- ----- 0.094 -0.004 RESID 32 (D): ----- -0.053 ----- ----- 0.583 -0.399 RESID 33 (A): ----- -0.293 ----- -0.235 -0.282 0.209 RESID 34 (F): ----- 0.009 ----- 0.346 0.910 -0.113 RESID 36 (D): ----- 0.008 ----- ----- -0.542 ----- RESID 37 (L): ----- 0.076 ----- ----- 1.403 -0.733 RESID 38 (G): ----- ----- ----- -0.297 ----- -0.070 RESID 39 (G): ----- ----- ----- 2.103 ----- -0.052 RESID 40 (S): ----- 0.114 ----- ----- 1.736 -1.444 RESID 42 (A): ----- 0.003 ----- ----- 0.349 ----- RESID 43 (L): ----- 0.001 ----- ----- 0.328 ----- RESID 44 (A): ----- 0.264 ----- -0.175 0.016 0.173 RESID 45 (M): ----- 0.291 ----- -1.690 -1.337 -0.559 RESID 46 (R): ----- 0.073 ----- ----- 0.228 -0.636 RESID 47 (L): ----- -0.159 ----- ----- 0.070 0.055 RESID 48 (I): ----- -0.007 ----- 0.021 0.334 0.709 RESID 49 (A): ----- 0.158 ----- ----- -0.381 -0.223 RESID 50 (R): ----- 0.122 ----- ----- ----- -0.358 RESID 51 (I): ----- -0.364 ----- 0.938 0.276 0.539 RESID 52 (R): ----- -0.239 ----- 1.207 0.102 0.050 RESID 53 (E): ----- -0.180 ----- 0.408 0.679 0.136 RESID 54 (E): ----- 0.106 ----- ----- 0.087 0.530 RESID 55 (L): ----- 0.095 ----- ----- 0.325 0.313 RESID 56 (G): ----- ----- ----- 0.635 ----- -0.261 RESID 57 (V): ----- -0.094 ----- ----- 0.599 -0.638 RESID 58 (D): ----- -0.074 ----- ----- -1.626 0.269 RESID 59 (L): ----- -0.151 ----- ----- 0.003 0.119 RESID 60 (P): ----- -0.247 ----- ----- -0.448 ----- RESID 61 (I): ----- -0.220 ----- ----- -0.567 0.151 RESID 62 (R): ----- 0.006 ----- ----- -0.074 0.044 RESID 63 (Q): ----- -0.200 ----- ----- 0.465 -0.398 RESID 64 (L): ----- -0.191 ----- ----- -1.222 -0.504 RESID 65 (F): ----- ----- ----- ----- -0.722 -0.858 RESID 66 (S): ----- -0.181 ----- ----- -0.893 ----- RESID 67 (S): ----- -0.052 ----- ----- 0.729 0.082 RESID 68 (P): ----- 0.298 ----- ----- 0.793 ----- RESID 69 (T): ----- 0.307 ----- -0.880 ----- 0.668 RESID 70 (P): ----- -0.037 ----- 0.353 1.621 ----- RESID 71 (A): ----- -0.069 ----- 0.370 0.435 0.757 RESID 72 (G): ----- ----- ----- ----- ----- 0.609 RESID 73 (V): ----- -0.201 ----- 1.567 0.596 0.985 RESID 74 (A): ----- -0.204 ----- 0.239 -0.250 0.278 RESID 75 (R): ----- -0.027 ----- 0.788 0.451 -0.079 RESID 76 (A): ----- -0.002 ----- 0.149 -0.863 0.344 RESID 77 (L): ----- 0.036 ----- ----- ----- 0.275 RESID 78 (A): ----- 0.190 ----- ----- 0.008 ----- RESID 79 (A): ----- 0.119 ----- -1.415 0.062 0.006 RESID 80 (K): ----- 0.227 ----- -2.753 0.084 0.065 RESID 81 (S): ----- ----- ----- ----- ----- 0.459 RESID 83 (S): ----- -0.131 ----- 0.782 -0.638 ----- RESID 84 (W): ----- 0.143 ----- ----- -0.247 ----- RESID 85 (S): ----- -0.126 ----- ----- -0.513 ----- RESID 87 (P): ----- -0.068 ----- ----- -1.311 ----- RESID 88 (Q): ----- -0.064 ----- 1.341 -2.042 ----- RESID 89 (F): ----- 0.110 ----- ----- -0.155 ----- RESID 90 (E): ----- -0.157 ----- -0.410 -0.205 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 85 Average Difference: 0.037 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.028 ppm Count: 39 Average Difference: -0.242 +/- 1.012 ppm DATA CS_STAT_INFO CB RMS: 0.791 ppm Count: 71 Average Difference: -0.002 +/- 0.797 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 65 Average Difference: -0.078 +/- 0.451 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.414 4.414 4.564 -0.150 RESID 3 (M): H 8.447 8.447 8.784 -0.337 RESID 5 (K): HA 4.253 4.253 4.368 -0.115 RESID 5 (K): CA 55.810 55.810 56.136 -0.326 RESID 6 (A): HA 4.551 4.551 4.508 0.043 RESID 6 (A): CB 17.947 17.947 18.418 -0.471 RESID 6 (A): H 8.400 8.400 8.477 -0.077 RESID 7 (P): HA 4.318 4.318 4.352 -0.034 RESID 7 (P): CB 31.974 31.974 32.986 -1.012 RESID 8 (E): HA 4.366 4.366 4.226 0.140 RESID 8 (E): CB 30.764 30.764 30.471 0.293 RESID 8 (E): H 8.738 8.738 8.926 -0.188 RESID 9 (S): HA 4.521 4.521 4.533 -0.012 RESID 9 (S): CB 65.043 65.043 64.235 0.808 RESID 9 (S): H 8.724 8.724 8.508 0.216 RESID 10 (A): HA 4.082 4.082 4.090 -0.008 RESID 10 (A): CB 18.166 18.166 18.323 -0.157 RESID 10 (A): H 8.547 8.547 8.858 -0.311 RESID 11 (T): HA 3.809 3.809 4.011 -0.202 RESID 11 (T): CA 66.711 66.711 66.060 0.651 RESID 11 (T): CB 68.400 68.400 68.137 0.263 RESID 11 (T): H 8.186 8.186 8.181 0.005 RESID 12 (E): HA 3.576 3.576 3.922 -0.346 RESID 12 (E): CA 60.604 60.604 59.283 1.321 RESID 12 (E): CB 29.805 29.805 29.155 0.650 RESID 12 (E): H 8.073 8.073 7.954 0.119 RESID 13 (K): HA 3.888 3.888 4.048 -0.160 RESID 13 (K): CA 60.352 60.352 59.503 0.849 RESID 13 (K): CB 32.257 32.257 32.124 0.133 RESID 13 (K): H 8.180 8.180 7.641 0.539 RESID 14 (V): HA 3.777 3.777 3.899 -0.122 RESID 14 (V): CA 66.089 66.089 65.302 0.787 RESID 14 (V): CB 31.861 31.861 31.858 0.003 RESID 14 (V): H 7.760 7.760 7.541 0.219 RESID 15 (L): HA 3.972 3.972 4.090 -0.118 RESID 15 (L): CB 42.097 42.097 41.596 0.501 RESID 15 (L): H 8.326 8.326 7.765 0.561 RESID 16 (C): HA 3.638 3.638 3.885 -0.247 RESID 16 (C): CA 65.055 65.055 64.315 0.740 RESID 16 (C): CB 26.610 26.610 26.435 0.175 RESID 16 (C): H 8.531 8.531 8.533 -0.002 RESID 17 (A): HA 4.203 4.203 4.028 0.175 RESID 17 (A): CA 55.289 55.289 55.411 -0.122 RESID 17 (A): CB 17.539 17.539 18.238 -0.699 RESID 17 (A): H 7.629 7.629 7.617 0.012 RESID 18 (L): HA 4.226 4.226 4.173 0.053 RESID 18 (L): CA 57.699 57.699 57.294 0.405 RESID 18 (L): CB 42.382 42.382 40.563 1.819 RESID 18 (L): H 8.673 8.673 7.988 0.685 RESID 19 (Y): HA 3.976 3.976 4.252 -0.276 RESID 19 (Y): CB 39.575 39.575 37.579 1.996 RESID 19 (Y): H 9.180 9.180 8.457 0.723 RESID 20 (A): HA 3.885 3.885 3.960 -0.075 RESID 20 (A): CA 55.942 55.942 55.333 0.609 RESID 20 (A): CB 17.847 17.847 18.151 -0.304 RESID 20 (A): H 7.772 7.772 8.595 -0.823 RESID 21 (E): HA 3.995 3.995 4.051 -0.057 RESID 21 (E): CA 58.905 58.905 59.137 -0.232 RESID 21 (E): CB 30.342 30.342 29.815 0.527 RESID 22 (I): HA 3.917 3.917 3.904 0.013 RESID 22 (I): CA 61.642 61.642 64.095 -2.453 RESID 22 (I): CB 37.107 37.107 38.511 -1.404 RESID 22 (I): H 8.299 8.299 7.425 0.874 RESID 23 (L): HA 4.134 4.134 4.167 -0.033 RESID 23 (L): CA 55.302 55.302 55.467 -0.165 RESID 23 (L): CB 42.218 42.218 42.365 -0.147 RESID 23 (L): H 8.477 8.477 7.943 0.534 RESID 24 (G): CA 46.801 46.801 45.357 1.444 RESID 24 (G): H 7.853 7.853 8.208 -0.355 RESID 25 (V): HA 4.590 4.590 4.523 0.067 RESID 25 (V): CB 34.203 34.203 33.542 0.661 RESID 25 (V): H 7.349 7.349 7.391 -0.042 RESID 26 (E): HA 4.029 4.029 4.221 -0.192 RESID 26 (E): CA 58.870 58.870 57.345 1.525 RESID 26 (E): CB 30.613 30.613 30.064 0.548 RESID 26 (E): H 8.416 8.416 8.586 -0.170 RESID 27 (R): HA 4.464 4.464 4.539 -0.075 RESID 27 (R): CB 32.007 32.007 32.761 -0.754 RESID 27 (R): H 7.729 7.729 7.720 0.009 RESID 28 (V): HA 4.077 4.077 4.560 -0.483 RESID 28 (V): CA 61.719 61.719 60.693 1.026 RESID 28 (V): CB 34.774 34.774 34.752 0.022 RESID 28 (V): H 8.344 8.344 8.465 -0.121 RESID 29 (G): H 9.223 9.223 8.992 0.231 RESID 30 (V): HA 3.581 3.581 3.958 -0.377 RESID 30 (V): CA 64.307 64.307 63.364 0.943 RESID 30 (V): CB 31.617 31.617 32.218 -0.601 RESID 30 (V): H 8.155 8.155 8.415 -0.260 RESID 31 (D): HA 5.041 5.041 4.802 0.239 RESID 31 (D): CB 41.177 41.177 41.050 0.127 RESID 31 (D): H 8.149 8.149 8.358 -0.209 RESID 32 (D): HA 4.622 4.622 4.673 -0.051 RESID 32 (D): CB 41.799 41.799 40.831 0.968 RESID 32 (D): H 7.289 7.289 7.414 -0.125 RESID 33 (A): HA 4.093 4.093 4.552 -0.459 RESID 33 (A): CA 51.549 51.549 51.827 -0.278 RESID 33 (A): CB 19.554 19.554 19.942 -0.388 RESID 33 (A): H 8.885 8.885 8.577 0.308 RESID 34 (F): HA 3.956 3.956 4.086 -0.130 RESID 34 (F): CA 62.655 62.655 62.345 0.310 RESID 34 (F): CB 40.196 40.196 39.398 0.798 RESID 34 (F): H 8.409 8.409 8.975 -0.566 RESID 36 (D): HA 4.494 4.494 4.453 0.041 RESID 36 (D): CB 40.185 40.185 40.962 -0.777 RESID 37 (L): HA 4.347 4.347 4.205 0.142 RESID 37 (L): CB 43.535 43.535 42.061 1.474 RESID 37 (L): H 7.059 7.059 7.541 -0.482 RESID 38 (G): CA 44.575 44.575 44.679 -0.104 RESID 38 (G): H 7.451 7.451 7.472 -0.021 RESID 39 (G): CA 46.469 46.469 44.371 2.098 RESID 39 (G): H 7.624 7.624 7.633 -0.009 RESID 40 (S): HA 4.936 4.936 4.874 0.062 RESID 40 (S): CB 66.690 66.690 66.307 0.383 RESID 40 (S): H 6.796 6.796 8.350 -1.554 RESID 42 (A): HA 4.194 4.194 4.239 -0.045 RESID 42 (A): CB 18.306 18.306 18.256 0.050 RESID 43 (L): HA 4.163 4.163 4.128 0.035 RESID 43 (L): CB 41.833 41.833 41.642 0.191 RESID 44 (A): HA 3.612 3.612 3.332 0.280 RESID 44 (A): CA 54.838 54.838 54.925 -0.087 RESID 44 (A): CB 18.153 18.153 17.871 0.282 RESID 44 (A): H 8.864 8.864 8.184 0.680 RESID 45 (M): HA 4.200 4.200 3.910 0.290 RESID 45 (M): CA 58.019 58.019 59.485 -1.466 RESID 45 (M): CB 31.141 31.141 32.488 -1.347 RESID 45 (M): H 7.669 7.669 7.829 -0.160 RESID 46 (R): HA 4.187 4.187 4.054 0.133 RESID 46 (R): CB 29.748 29.748 29.998 -0.250 RESID 46 (R): H 7.239 7.239 7.724 -0.485 RESID 47 (L): HA 3.914 3.914 4.048 -0.134 RESID 47 (L): CB 41.255 41.255 41.645 -0.390 RESID 47 (L): H 8.227 8.227 8.070 0.157 RESID 48 (I): HA 3.552 3.552 3.497 0.055 RESID 48 (I): CA 65.226 65.226 65.445 -0.219 RESID 48 (I): CB 37.672 37.672 37.177 0.495 RESID 48 (I): H 8.534 8.534 7.624 0.910 RESID 49 (A): HA 4.199 4.199 3.950 0.249 RESID 49 (A): CB 17.884 17.884 18.303 -0.419 RESID 49 (A): H 7.620 7.620 7.732 -0.113 RESID 50 (R): HA 4.240 4.240 4.124 0.116 RESID 50 (R): H 7.973 7.973 8.025 -0.052 RESID 51 (I): HA 3.368 3.368 3.679 -0.311 RESID 51 (I): CA 66.422 66.422 65.511 0.910 RESID 51 (I): CB 37.825 37.825 37.572 0.253 RESID 51 (I): H 8.862 8.862 8.652 0.210 RESID 52 (R): HA 4.061 4.061 4.306 -0.245 RESID 52 (R): CA 59.614 59.614 58.851 0.763 RESID 52 (R): CB 29.519 29.519 29.504 0.015 RESID 52 (R): H 7.861 7.861 8.007 -0.146 RESID 53 (E): HA 3.969 3.969 4.124 -0.155 RESID 53 (E): CA 59.311 59.311 58.837 0.474 RESID 53 (E): CB 30.277 30.277 29.241 1.036 RESID 53 (E): H 7.847 7.847 7.854 -0.007 RESID 54 (E): HA 4.338 4.338 4.290 0.048 RESID 54 (E): CB 30.642 30.642 30.409 0.233 RESID 54 (E): H 8.514 8.514 7.925 0.589 RESID 55 (L): HA 4.680 4.680 4.560 0.120 RESID 55 (L): CB 43.328 43.328 42.955 0.373 RESID 55 (L): H 8.658 8.658 8.189 0.469 RESID 56 (G): CA 46.596 46.596 45.589 1.007 RESID 56 (G): H 7.693 7.693 7.985 -0.292 RESID 57 (V): HA 4.417 4.417 4.549 -0.132 RESID 57 (V): CB 35.473 35.473 34.685 0.788 RESID 57 (V): H 6.534 6.534 6.979 -0.445 RESID 58 (D): HA 4.675 4.675 4.834 -0.159 RESID 58 (D): CB 41.821 41.821 42.974 -1.153 RESID 58 (D): H 8.555 8.555 8.388 0.167 RESID 59 (L): HA 4.537 4.537 4.815 -0.278 RESID 59 (L): CB 44.310 44.310 45.944 -1.634 RESID 59 (L): H 8.395 8.395 8.280 0.115 RESID 60 (P): HA 4.418 4.418 4.752 -0.334 RESID 60 (P): CB 32.391 32.391 32.773 -0.382 RESID 61 (I): HA 3.635 3.635 3.377 0.258 RESID 61 (I): CB 37.572 37.572 37.540 0.032 RESID 61 (I): H 8.748 8.748 8.586 0.162 RESID 62 (R): HA 3.995 3.995 4.148 -0.153 RESID 62 (R): CB 29.519 29.519 29.709 -0.190 RESID 62 (R): H 8.419 8.419 8.194 0.225 RESID 63 (Q): HA 4.027 4.027 4.165 -0.138 RESID 63 (Q): CB 28.519 28.519 28.365 0.154 RESID 63 (Q): H 7.443 7.443 7.629 -0.186 RESID 64 (L): HA 3.834 3.834 3.946 -0.112 RESID 64 (L): CB 40.786 40.786 41.557 -0.771 RESID 64 (L): H 7.261 7.261 7.153 0.108 RESID 65 (F): CB 38.158 38.158 38.311 -0.153 RESID 65 (F): H 7.405 7.405 7.463 -0.058 RESID 66 (S): HA 4.368 4.368 4.478 -0.110 RESID 66 (S): CB 63.456 63.456 63.937 -0.481 RESID 67 (S): HA 4.801 4.801 4.916 -0.115 RESID 67 (S): CB 64.236 64.236 63.884 0.352 RESID 67 (S): H 7.679 7.679 7.425 0.254 RESID 68 (P): HA 4.982 4.982 4.729 0.253 RESID 68 (P): CB 32.626 32.626 32.131 0.495 RESID 69 (T): HA 5.519 5.519 5.293 0.226 RESID 69 (T): CA 58.316 58.316 58.897 -0.581 RESID 69 (T): H 8.253 8.253 7.709 0.544 RESID 70 (P): HA 3.787 3.787 3.915 -0.128 RESID 70 (P): CA 65.995 65.995 65.471 0.524 RESID 70 (P): CB 32.865 32.865 31.272 1.593 RESID 71 (A): HA 4.122 4.122 3.990 0.132 RESID 71 (A): CA 55.368 55.368 54.969 0.398 RESID 71 (A): CB 18.613 18.613 18.249 0.364 RESID 71 (A): H 8.775 8.775 7.788 0.987 RESID 72 (G): H 8.186 8.186 7.571 0.615 RESID 73 (V): HA 3.565 3.565 3.727 -0.162 RESID 73 (V): CA 66.671 66.671 65.293 1.378 RESID 73 (V): CB 31.440 31.440 31.186 0.254 RESID 73 (V): H 9.142 9.142 7.549 1.593 RESID 74 (A): HA 3.772 3.772 4.018 -0.246 RESID 74 (A): CA 55.788 55.788 55.311 0.477 RESID 74 (A): CB 18.080 18.080 18.357 -0.277 RESID 74 (A): H 8.659 8.659 7.942 0.717 RESID 75 (R): HA 4.043 4.043 4.086 -0.043 RESID 75 (R): CA 59.563 59.563 58.538 1.025 RESID 75 (R): CB 30.311 30.311 29.941 0.370 RESID 75 (R): H 7.694 7.694 7.559 0.135 RESID 76 (A): HA 4.153 4.153 4.142 0.011 RESID 76 (A): CA 54.796 54.796 54.379 0.417 RESID 76 (A): CB 17.493 17.493 18.426 -0.933 RESID 76 (A): H 7.877 7.877 7.491 0.386 RESID 77 (L): HA 3.974 3.974 4.072 -0.098 RESID 77 (L): H 8.484 8.484 7.951 0.533 RESID 78 (A): HA 4.192 4.192 4.105 0.087 RESID 78 (A): CB 18.191 18.191 17.988 0.204 RESID 79 (A): HA 4.193 4.193 3.942 0.251 RESID 79 (A): CA 53.313 53.313 55.205 -1.892 RESID 79 (A): CB 18.379 18.379 18.468 -0.089 RESID 79 (A): H 7.624 7.624 7.760 -0.136 RESID 80 (K): HA 4.241 4.241 4.208 0.033 RESID 80 (K): CA 56.363 56.363 58.414 -2.051 RESID 80 (K): CB 32.340 32.340 31.767 0.573 RESID 80 (K): H 7.759 7.759 7.846 -0.087 RESID 81 (S): H 7.888 7.888 7.786 0.102 RESID 83 (S): HA 4.323 4.323 4.790 -0.467 RESID 83 (S): CA 58.644 58.644 56.328 2.316 RESID 83 (S): CB 63.434 63.434 62.942 0.492 RESID 84 (W): HA 4.645 4.645 4.616 0.029 RESID 84 (W): CB 29.473 29.473 29.160 0.313 RESID 85 (S): HA 4.314 4.314 3.640 0.674 RESID 85 (S): CB 63.726 63.726 63.402 0.324 RESID 87 (P): HA 4.323 4.323 4.472 -0.149 RESID 87 (P): CB 31.915 31.915 32.897 -0.982 RESID 88 (Q): HA 4.242 4.242 4.106 0.136 RESID 88 (Q): CA 55.771 55.771 56.928 -1.157 RESID 88 (Q): CB 29.293 29.293 29.113 0.180 RESID 89 (F): HA 4.650 4.650 4.709 -0.059 RESID 89 (F): CB 39.577 39.577 41.355 -1.778 RESID 90 (E): HA 4.241 4.241 4.251 -0.010 RESID 90 (E): CA 56.363 56.363 56.985 -0.622 RESID 90 (E): CB 30.354 30.354 30.095 0.259 N HA C CA CB H RESID 5 (K): ----- -0.115 ----- -0.326 ----- ----- RESID 6 (A): ----- 0.043 ----- ----- -0.471 -0.077 RESID 7 (P): ----- -0.034 ----- ----- -1.012 ----- RESID 8 (E): ----- 0.140 ----- ----- 0.293 -0.188 RESID 9 (S): ----- -0.012 ----- ----- 0.808 0.216 RESID 10 (A): ----- -0.008 ----- ----- -0.157 -0.311 RESID 11 (T): ----- -0.202 ----- 0.651 0.263 0.005 RESID 12 (E): ----- -0.346 ----- 1.321 0.650 0.119 RESID 13 (K): ----- -0.160 ----- 0.849 0.133 0.539 RESID 14 (V): ----- -0.122 ----- 0.787 0.003 0.219 RESID 15 (L): ----- -0.118 ----- ----- 0.501 0.561 RESID 16 (C): ----- -0.247 ----- 0.740 0.175 -0.002 RESID 17 (A): ----- 0.175 ----- -0.122 -0.699 0.012 RESID 18 (L): ----- 0.053 ----- 0.405 1.819 0.685 RESID 19 (Y): ----- -0.276 ----- ----- 1.996 0.723 RESID 20 (A): ----- -0.075 ----- 0.609 -0.304 -0.823 RESID 21 (E): ----- -0.057 ----- -0.232 0.527 ----- RESID 22 (I): ----- 0.013 ----- -2.453 -1.404 0.874 RESID 23 (L): ----- -0.033 ----- -0.165 -0.147 0.534 RESID 24 (G): ----- ----- ----- 1.444 ----- -0.355 RESID 25 (V): ----- 0.067 ----- ----- 0.661 -0.042 RESID 26 (E): ----- -0.192 ----- 1.525 0.548 -0.170 RESID 27 (R): ----- -0.075 ----- ----- -0.754 0.009 RESID 28 (V): ----- -0.483 ----- 1.026 0.022 -0.121 RESID 29 (G): ----- ----- ----- ----- ----- 0.231 RESID 30 (V): ----- -0.377 ----- 0.943 -0.601 -0.260 RESID 31 (D): ----- 0.239 ----- ----- 0.127 -0.209 RESID 32 (D): ----- -0.051 ----- ----- 0.968 -0.125 RESID 33 (A): ----- -0.459 ----- -0.278 -0.388 0.308 RESID 34 (F): ----- -0.130 ----- 0.310 0.798 -0.566 RESID 36 (D): ----- 0.041 ----- ----- -0.777 ----- RESID 37 (L): ----- 0.142 ----- ----- 1.474 -0.482 RESID 38 (G): ----- ----- ----- -0.104 ----- -0.021 RESID 39 (G): ----- ----- ----- 2.098 ----- -0.009 RESID 40 (S): ----- 0.062 ----- ----- 0.383 -1.554 RESID 42 (A): ----- -0.045 ----- ----- 0.050 ----- RESID 43 (L): ----- 0.035 ----- ----- 0.191 ----- RESID 44 (A): ----- 0.280 ----- -0.087 0.282 0.680 RESID 45 (M): ----- 0.290 ----- -1.466 -1.347 -0.160 RESID 46 (R): ----- 0.133 ----- ----- -0.250 -0.485 RESID 47 (L): ----- -0.134 ----- ----- -0.390 0.157 RESID 48 (I): ----- 0.055 ----- -0.219 0.495 0.910 RESID 49 (A): ----- 0.249 ----- ----- -0.419 -0.113 RESID 50 (R): ----- 0.116 ----- ----- ----- -0.052 RESID 51 (I): ----- -0.311 ----- 0.910 0.253 0.210 RESID 52 (R): ----- -0.245 ----- 0.763 0.015 -0.146 RESID 53 (E): ----- -0.155 ----- 0.474 1.036 -0.007 RESID 54 (E): ----- 0.048 ----- ----- 0.233 0.589 RESID 55 (L): ----- 0.120 ----- ----- 0.373 0.469 RESID 56 (G): ----- ----- ----- 1.007 ----- -0.292 RESID 57 (V): ----- -0.132 ----- ----- 0.788 -0.445 RESID 58 (D): ----- -0.159 ----- ----- -1.153 0.167 RESID 59 (L): ----- -0.278 ----- ----- -1.634 0.115 RESID 60 (P): ----- -0.334 ----- ----- -0.382 ----- RESID 61 (I): ----- 0.258 ----- ----- 0.032 0.162 RESID 62 (R): ----- -0.153 ----- ----- -0.190 0.225 RESID 63 (Q): ----- -0.138 ----- ----- 0.154 -0.186 RESID 64 (L): ----- -0.112 ----- ----- -0.771 0.108 RESID 65 (F): ----- ----- ----- ----- -0.153 -0.058 RESID 66 (S): ----- -0.110 ----- ----- -0.481 ----- RESID 67 (S): ----- -0.115 ----- ----- 0.352 0.254 RESID 68 (P): ----- 0.253 ----- ----- 0.495 ----- RESID 69 (T): ----- 0.226 ----- -0.581 ----- 0.544 RESID 70 (P): ----- -0.128 ----- 0.524 1.593 ----- RESID 71 (A): ----- 0.132 ----- 0.398 0.364 0.987 RESID 72 (G): ----- ----- ----- ----- ----- 0.615 RESID 73 (V): ----- -0.162 ----- 1.378 0.254 1.593 RESID 74 (A): ----- -0.246 ----- 0.477 -0.277 0.717 RESID 75 (R): ----- -0.043 ----- 1.025 0.370 0.135 RESID 76 (A): ----- 0.011 ----- 0.417 -0.933 0.386 RESID 77 (L): ----- -0.098 ----- ----- ----- 0.533 RESID 78 (A): ----- 0.087 ----- ----- 0.204 ----- RESID 79 (A): ----- 0.251 ----- -1.892 -0.089 -0.136 RESID 80 (K): ----- 0.033 ----- -2.051 0.573 -0.087 RESID 81 (S): ----- ----- ----- ----- ----- 0.102 RESID 83 (S): ----- -0.467 ----- 2.316 0.492 ----- RESID 84 (W): ----- 0.029 ----- ----- 0.313 ----- RESID 85 (S): ----- 0.674 ----- ----- 0.324 ----- RESID 87 (P): ----- -0.149 ----- ----- -0.982 ----- RESID 88 (Q): ----- 0.136 ----- -1.157 0.180 ----- RESID 89 (F): ----- -0.059 ----- ----- -1.778 ----- RESID 90 (E): ----- -0.010 ----- -0.622 0.259 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 85 Average Difference: 0.037 +/- 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: 1.081 ppm Count: 39 Average Difference: -0.273 +/- 1.060 ppm DATA CS_STAT_INFO CB RMS: 0.732 ppm Count: 71 Average Difference: -0.055 +/- 0.736 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 65 Average Difference: -0.106 +/- 0.473 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.414 4.414 4.592 -0.178 RESID 3 (M): H 8.447 8.447 7.682 0.765 RESID 5 (K): HA 4.253 4.253 4.730 -0.477 RESID 5 (K): CA 55.810 55.810 56.428 -0.618 RESID 6 (A): HA 4.551 4.551 4.760 -0.209 RESID 6 (A): CB 17.947 17.947 20.312 -2.365 RESID 6 (A): H 8.400 8.400 8.302 0.098 RESID 7 (P): HA 4.318 4.318 4.690 -0.372 RESID 7 (P): CB 31.974 31.974 33.088 -1.114 RESID 8 (E): HA 4.366 4.366 4.481 -0.115 RESID 8 (E): CB 30.764 30.764 30.616 0.148 RESID 8 (E): H 8.738 8.738 9.124 -0.386 RESID 9 (S): HA 4.521 4.521 4.393 0.128 RESID 9 (S): CB 65.043 65.043 63.746 1.297 RESID 9 (S): H 8.724 8.724 8.618 0.106 RESID 10 (A): HA 4.082 4.082 4.110 -0.028 RESID 10 (A): CB 18.166 18.166 18.750 -0.584 RESID 10 (A): H 8.547 8.547 8.879 -0.332 RESID 11 (T): HA 3.809 3.809 3.951 -0.142 RESID 11 (T): CA 66.711 66.711 65.868 0.843 RESID 11 (T): CB 68.400 68.400 68.689 -0.289 RESID 11 (T): H 8.186 8.186 7.574 0.612 RESID 12 (E): HA 3.576 3.576 3.955 -0.379 RESID 12 (E): CA 60.604 60.604 59.428 1.176 RESID 12 (E): CB 29.805 29.805 29.278 0.527 RESID 12 (E): H 8.073 8.073 8.024 0.049 RESID 13 (K): HA 3.888 3.888 4.026 -0.138 RESID 13 (K): CA 60.352 60.352 59.559 0.793 RESID 13 (K): CB 32.257 32.257 32.073 0.184 RESID 13 (K): H 8.180 8.180 7.768 0.412 RESID 14 (V): HA 3.777 3.777 3.901 -0.124 RESID 14 (V): CA 66.089 66.089 65.045 1.044 RESID 14 (V): CB 31.861 31.861 31.182 0.679 RESID 14 (V): H 7.760 7.760 7.315 0.445 RESID 15 (L): HA 3.972 3.972 4.022 -0.050 RESID 15 (L): CB 42.097 42.097 41.323 0.774 RESID 15 (L): H 8.326 8.326 7.933 0.393 RESID 16 (C): HA 3.638 3.638 3.815 -0.177 RESID 16 (C): CA 65.055 65.055 64.211 0.844 RESID 16 (C): CB 26.610 26.610 26.496 0.114 RESID 16 (C): H 8.531 8.531 8.230 0.301 RESID 17 (A): HA 4.203 4.203 4.042 0.161 RESID 17 (A): CA 55.289 55.289 55.301 -0.012 RESID 17 (A): CB 17.539 17.539 18.285 -0.746 RESID 17 (A): H 7.629 7.629 7.548 0.081 RESID 18 (L): HA 4.226 4.226 4.158 0.068 RESID 18 (L): CA 57.699 57.699 57.447 0.253 RESID 18 (L): CB 42.382 42.382 40.669 1.713 RESID 18 (L): H 8.673 8.673 8.243 0.430 RESID 19 (Y): HA 3.976 3.976 4.349 -0.373 RESID 19 (Y): CB 39.575 39.575 37.294 2.281 RESID 19 (Y): H 9.180 9.180 8.378 0.802 RESID 20 (A): HA 3.885 3.885 3.975 -0.090 RESID 20 (A): CA 55.942 55.942 55.144 0.798 RESID 20 (A): CB 17.847 17.847 18.035 -0.188 RESID 20 (A): H 7.772 7.772 8.307 -0.535 RESID 21 (E): HA 3.995 3.995 4.045 -0.050 RESID 21 (E): CA 58.905 58.905 59.083 -0.178 RESID 21 (E): CB 30.342 30.342 29.617 0.725 RESID 22 (I): HA 3.917 3.917 3.942 -0.025 RESID 22 (I): CA 61.642 61.642 63.597 -1.955 RESID 22 (I): CB 37.107 37.107 38.562 -1.455 RESID 22 (I): H 8.299 8.299 7.416 0.883 RESID 23 (L): HA 4.134 4.134 4.259 -0.125 RESID 23 (L): CA 55.302 55.302 55.279 0.023 RESID 23 (L): CB 42.218 42.218 41.800 0.418 RESID 23 (L): H 8.477 8.477 8.106 0.371 RESID 24 (G): CA 46.801 46.801 45.704 1.097 RESID 24 (G): H 7.853 7.853 8.175 -0.322 RESID 25 (V): HA 4.590 4.590 4.478 0.112 RESID 25 (V): CB 34.203 34.203 33.385 0.818 RESID 25 (V): H 7.349 7.349 7.346 0.003 RESID 26 (E): HA 4.029 4.029 4.184 -0.155 RESID 26 (E): CA 58.870 58.870 58.343 0.527 RESID 26 (E): CB 30.613 30.613 30.068 0.545 RESID 26 (E): H 8.416 8.416 8.573 -0.157 RESID 27 (R): HA 4.464 4.464 4.473 -0.009 RESID 27 (R): CB 32.007 32.007 32.180 -0.173 RESID 27 (R): H 7.729 7.729 7.609 0.120 RESID 28 (V): HA 4.077 4.077 4.477 -0.400 RESID 28 (V): CA 61.719 61.719 61.020 0.699 RESID 28 (V): CB 34.774 34.774 34.609 0.165 RESID 28 (V): H 8.344 8.344 8.448 -0.104 RESID 29 (G): H 9.223 9.223 9.022 0.201 RESID 30 (V): HA 3.581 3.581 3.895 -0.314 RESID 30 (V): CA 64.307 64.307 63.547 0.760 RESID 30 (V): CB 31.617 31.617 31.721 -0.104 RESID 30 (V): H 8.155 8.155 8.503 -0.348 RESID 31 (D): HA 5.041 5.041 4.839 0.202 RESID 31 (D): CB 41.177 41.177 40.990 0.187 RESID 31 (D): H 8.149 8.149 8.314 -0.165 RESID 32 (D): HA 4.622 4.622 4.699 -0.077 RESID 32 (D): CB 41.799 41.799 41.082 0.717 RESID 32 (D): H 7.289 7.289 7.716 -0.427 RESID 33 (A): HA 4.093 4.093 4.599 -0.506 RESID 33 (A): CA 51.549 51.549 51.495 0.054 RESID 33 (A): CB 19.554 19.554 20.118 -0.564 RESID 33 (A): H 8.885 8.885 8.596 0.289 RESID 34 (F): HA 3.956 3.956 4.050 -0.094 RESID 34 (F): CA 62.655 62.655 62.305 0.350 RESID 34 (F): CB 40.196 40.196 39.483 0.713 RESID 34 (F): H 8.409 8.409 8.542 -0.133 RESID 36 (D): HA 4.494 4.494 4.351 0.143 RESID 36 (D): CB 40.185 40.185 40.765 -0.580 RESID 37 (L): HA 4.347 4.347 4.297 0.050 RESID 37 (L): CB 43.535 43.535 42.130 1.405 RESID 37 (L): H 7.059 7.059 7.753 -0.694 RESID 38 (G): CA 44.575 44.575 44.750 -0.175 RESID 38 (G): H 7.451 7.451 7.627 -0.176 RESID 39 (G): CA 46.469 46.469 44.412 2.057 RESID 39 (G): H 7.624 7.624 7.936 -0.312 RESID 40 (S): HA 4.936 4.936 4.813 0.123 RESID 40 (S): CB 66.690 66.690 66.474 0.216 RESID 40 (S): H 6.796 6.796 8.301 -1.505 RESID 42 (A): HA 4.194 4.194 4.157 0.037 RESID 42 (A): CB 18.306 18.306 17.930 0.376 RESID 43 (L): HA 4.163 4.163 4.146 0.017 RESID 43 (L): CB 41.833 41.833 41.501 0.332 RESID 44 (A): HA 3.612 3.612 3.423 0.189 RESID 44 (A): CA 54.838 54.838 54.889 -0.051 RESID 44 (A): CB 18.153 18.153 18.056 0.097 RESID 44 (A): H 8.864 8.864 8.547 0.317 RESID 45 (M): HA 4.200 4.200 4.005 0.195 RESID 45 (M): CA 58.019 58.019 59.396 -1.377 RESID 45 (M): CB 31.141 31.141 32.567 -1.426 RESID 45 (M): H 7.669 7.669 7.999 -0.330 RESID 46 (R): HA 4.187 4.187 4.119 0.068 RESID 46 (R): CB 29.748 29.748 29.591 0.157 RESID 46 (R): H 7.239 7.239 7.848 -0.609 RESID 47 (L): HA 3.914 3.914 4.095 -0.181 RESID 47 (L): CB 41.255 41.255 41.497 -0.242 RESID 47 (L): H 8.227 8.227 8.100 0.127 RESID 48 (I): HA 3.552 3.552 3.506 0.046 RESID 48 (I): CA 65.226 65.226 65.614 -0.388 RESID 48 (I): CB 37.672 37.672 37.252 0.420 RESID 48 (I): H 8.534 8.534 7.467 1.067 RESID 49 (A): HA 4.199 4.199 3.911 0.288 RESID 49 (A): CB 17.884 17.884 18.212 -0.328 RESID 49 (A): H 7.620 7.620 7.762 -0.142 RESID 50 (R): HA 4.240 4.240 4.115 0.125 RESID 50 (R): H 7.973 7.973 7.946 0.027 RESID 51 (I): HA 3.368 3.368 3.721 -0.353 RESID 51 (I): CA 66.422 66.422 65.480 0.942 RESID 51 (I): CB 37.825 37.825 37.611 0.214 RESID 51 (I): H 8.862 8.862 8.672 0.190 RESID 52 (R): HA 4.061 4.061 4.271 -0.210 RESID 52 (R): CA 59.614 59.614 58.863 0.751 RESID 52 (R): CB 29.519 29.519 29.696 -0.177 RESID 52 (R): H 7.861 7.861 8.340 -0.479 RESID 53 (E): HA 3.969 3.969 4.128 -0.159 RESID 53 (E): CA 59.311 59.311 59.127 0.184 RESID 53 (E): CB 30.277 30.277 29.502 0.775 RESID 53 (E): H 7.847 7.847 7.991 -0.144 RESID 54 (E): HA 4.338 4.338 4.270 0.068 RESID 54 (E): CB 30.642 30.642 30.272 0.370 RESID 54 (E): H 8.514 8.514 8.418 0.096 RESID 55 (L): HA 4.680 4.680 4.360 0.320 RESID 55 (L): CB 43.328 43.328 42.709 0.619 RESID 55 (L): H 8.658 8.658 8.121 0.537 RESID 56 (G): CA 46.596 46.596 45.351 1.245 RESID 56 (G): H 7.693 7.693 7.760 -0.067 RESID 57 (V): HA 4.417 4.417 4.381 0.036 RESID 57 (V): CB 35.473 35.473 34.503 0.970 RESID 57 (V): H 6.534 6.534 7.273 -0.739 RESID 58 (D): HA 4.675 4.675 4.666 0.009 RESID 58 (D): CB 41.821 41.821 40.406 1.415 RESID 58 (D): H 8.555 8.555 8.661 -0.106 RESID 59 (L): HA 4.537 4.537 4.523 0.014 RESID 59 (L): CB 44.310 44.310 42.694 1.616 RESID 59 (L): H 8.395 8.395 7.702 0.693 RESID 60 (P): HA 4.418 4.418 4.555 -0.137 RESID 60 (P): CB 32.391 32.391 33.027 -0.636 RESID 61 (I): HA 3.635 3.635 3.761 -0.126 RESID 61 (I): CB 37.572 37.572 38.259 -0.687 RESID 61 (I): H 8.748 8.748 8.750 -0.002 RESID 62 (R): HA 3.995 3.995 4.078 -0.083 RESID 62 (R): CB 29.519 29.519 29.469 0.050 RESID 62 (R): H 8.419 8.419 8.438 -0.019 RESID 63 (Q): HA 4.027 4.027 4.169 -0.142 RESID 63 (Q): CB 28.519 28.519 28.587 -0.068 RESID 63 (Q): H 7.443 7.443 7.627 -0.184 RESID 64 (L): HA 3.834 3.834 4.045 -0.211 RESID 64 (L): CB 40.786 40.786 42.041 -1.255 RESID 64 (L): H 7.261 7.261 7.629 -0.368 RESID 65 (F): CB 38.158 38.158 38.872 -0.714 RESID 65 (F): H 7.405 7.405 8.286 -0.881 RESID 66 (S): HA 4.368 4.368 4.526 -0.158 RESID 66 (S): CB 63.456 63.456 63.793 -0.337 RESID 67 (S): HA 4.801 4.801 4.949 -0.148 RESID 67 (S): CB 64.236 64.236 63.705 0.531 RESID 67 (S): H 7.679 7.679 7.806 -0.127 RESID 68 (P): HA 4.982 4.982 4.816 0.166 RESID 68 (P): CB 32.626 32.626 32.178 0.448 RESID 69 (T): HA 5.519 5.519 5.218 0.301 RESID 69 (T): CA 58.316 58.316 58.741 -0.425 RESID 69 (T): H 8.253 8.253 7.372 0.881 RESID 70 (P): HA 3.787 3.787 3.959 -0.172 RESID 70 (P): CA 65.995 65.995 65.821 0.174 RESID 70 (P): CB 32.865 32.865 31.508 1.357 RESID 71 (A): HA 4.122 4.122 4.153 -0.031 RESID 71 (A): CA 55.368 55.368 54.978 0.390 RESID 71 (A): CB 18.613 18.613 18.189 0.424 RESID 71 (A): H 8.775 8.775 7.936 0.839 RESID 72 (G): H 8.186 8.186 7.702 0.484 RESID 73 (V): HA 3.565 3.565 3.786 -0.221 RESID 73 (V): CA 66.671 66.671 65.511 1.160 RESID 73 (V): CB 31.440 31.440 31.375 0.065 RESID 73 (V): H 9.142 9.142 7.396 1.746 RESID 74 (A): HA 3.772 3.772 3.946 -0.174 RESID 74 (A): CA 55.788 55.788 55.524 0.264 RESID 74 (A): CB 18.080 18.080 18.564 -0.484 RESID 74 (A): H 8.659 8.659 8.345 0.314 RESID 75 (R): HA 4.043 4.043 4.089 -0.046 RESID 75 (R): CA 59.563 59.563 58.513 1.050 RESID 75 (R): CB 30.311 30.311 30.089 0.222 RESID 75 (R): H 7.694 7.694 7.748 -0.054 RESID 76 (A): HA 4.153 4.153 4.221 -0.068 RESID 76 (A): CA 54.796 54.796 54.289 0.507 RESID 76 (A): CB 17.493 17.493 18.872 -1.379 RESID 76 (A): H 7.877 7.877 7.400 0.477 RESID 77 (L): HA 3.974 3.974 4.064 -0.090 RESID 77 (L): H 8.484 8.484 8.278 0.206 RESID 78 (A): HA 4.192 4.192 3.980 0.212 RESID 78 (A): CB 18.191 18.191 17.918 0.273 RESID 79 (A): HA 4.193 4.193 4.044 0.149 RESID 79 (A): CA 53.313 53.313 54.578 -1.265 RESID 79 (A): CB 18.379 18.379 18.072 0.307 RESID 79 (A): H 7.624 7.624 7.612 0.012 RESID 80 (K): HA 4.241 4.241 4.049 0.192 RESID 80 (K): CA 56.363 56.363 58.898 -2.535 RESID 80 (K): CB 32.340 32.340 31.986 0.354 RESID 80 (K): H 7.759 7.759 7.831 -0.072 RESID 81 (S): H 7.888 7.888 7.905 -0.017 RESID 83 (S): HA 4.323 4.323 4.592 -0.269 RESID 83 (S): CA 58.644 58.644 58.160 0.484 RESID 83 (S): CB 63.434 63.434 63.975 -0.541 RESID 84 (W): HA 4.645 4.645 4.541 0.104 RESID 84 (W): CB 29.473 29.473 29.849 -0.376 RESID 85 (S): HA 4.314 4.314 4.125 0.189 RESID 85 (S): CB 63.726 63.726 63.670 0.056 RESID 87 (P): HA 4.323 4.323 4.322 0.001 RESID 87 (P): CB 31.915 31.915 30.333 1.582 RESID 88 (Q): HA 4.242 4.242 4.234 0.008 RESID 88 (Q): CA 55.771 55.771 54.853 0.918 RESID 88 (Q): CB 29.293 29.293 31.277 -1.984 RESID 89 (F): HA 4.650 4.650 4.492 0.158 RESID 89 (F): CB 39.577 39.577 39.396 0.181 RESID 90 (E): HA 4.241 4.241 4.463 -0.222 RESID 90 (E): CA 56.363 56.363 55.677 0.686 RESID 90 (E): CB 30.354 30.354 30.859 -0.505 N HA C CA CB H RESID 5 (K): ----- -0.477 ----- -0.618 ----- ----- RESID 6 (A): ----- -0.209 ----- ----- -2.365 0.098 RESID 7 (P): ----- -0.372 ----- ----- -1.114 ----- RESID 8 (E): ----- -0.115 ----- ----- 0.148 -0.386 RESID 9 (S): ----- 0.128 ----- ----- 1.297 0.106 RESID 10 (A): ----- -0.028 ----- ----- -0.584 -0.332 RESID 11 (T): ----- -0.142 ----- 0.843 -0.289 0.612 RESID 12 (E): ----- -0.379 ----- 1.176 0.527 0.049 RESID 13 (K): ----- -0.138 ----- 0.793 0.184 0.412 RESID 14 (V): ----- -0.124 ----- 1.044 0.679 0.445 RESID 15 (L): ----- -0.050 ----- ----- 0.774 0.393 RESID 16 (C): ----- -0.177 ----- 0.844 0.114 0.301 RESID 17 (A): ----- 0.161 ----- -0.012 -0.746 0.081 RESID 18 (L): ----- 0.068 ----- 0.253 1.713 0.430 RESID 19 (Y): ----- -0.373 ----- ----- 2.281 0.802 RESID 20 (A): ----- -0.090 ----- 0.798 -0.188 -0.535 RESID 21 (E): ----- -0.050 ----- -0.178 0.725 ----- RESID 22 (I): ----- -0.025 ----- -1.955 -1.455 0.883 RESID 23 (L): ----- -0.125 ----- 0.023 0.418 0.371 RESID 24 (G): ----- ----- ----- 1.097 ----- -0.322 RESID 25 (V): ----- 0.112 ----- ----- 0.818 0.003 RESID 26 (E): ----- -0.155 ----- 0.527 0.545 -0.157 RESID 27 (R): ----- -0.009 ----- ----- -0.173 0.120 RESID 28 (V): ----- -0.400 ----- 0.699 0.165 -0.104 RESID 29 (G): ----- ----- ----- ----- ----- 0.201 RESID 30 (V): ----- -0.314 ----- 0.760 -0.104 -0.348 RESID 31 (D): ----- 0.202 ----- ----- 0.187 -0.165 RESID 32 (D): ----- -0.077 ----- ----- 0.717 -0.427 RESID 33 (A): ----- -0.506 ----- 0.054 -0.564 0.289 RESID 34 (F): ----- -0.094 ----- 0.350 0.713 -0.133 RESID 36 (D): ----- 0.143 ----- ----- -0.580 ----- RESID 37 (L): ----- 0.050 ----- ----- 1.405 -0.694 RESID 38 (G): ----- ----- ----- -0.175 ----- -0.176 RESID 39 (G): ----- ----- ----- 2.057 ----- -0.312 RESID 40 (S): ----- 0.123 ----- ----- 0.216 -1.505 RESID 42 (A): ----- 0.037 ----- ----- 0.376 ----- RESID 43 (L): ----- 0.017 ----- ----- 0.332 ----- RESID 44 (A): ----- 0.189 ----- -0.051 0.097 0.317 RESID 45 (M): ----- 0.195 ----- -1.377 -1.426 -0.330 RESID 46 (R): ----- 0.068 ----- ----- 0.157 -0.609 RESID 47 (L): ----- -0.181 ----- ----- -0.242 0.127 RESID 48 (I): ----- 0.046 ----- -0.388 0.420 1.067 RESID 49 (A): ----- 0.288 ----- ----- -0.328 -0.142 RESID 50 (R): ----- 0.125 ----- ----- ----- 0.027 RESID 51 (I): ----- -0.353 ----- 0.942 0.214 0.190 RESID 52 (R): ----- -0.210 ----- 0.751 -0.177 -0.479 RESID 53 (E): ----- -0.159 ----- 0.184 0.775 -0.144 RESID 54 (E): ----- 0.068 ----- ----- 0.370 0.096 RESID 55 (L): ----- 0.320 ----- ----- 0.619 0.537 RESID 56 (G): ----- ----- ----- 1.245 ----- -0.067 RESID 57 (V): ----- 0.036 ----- ----- 0.970 -0.739 RESID 58 (D): ----- 0.009 ----- ----- 1.415 -0.106 RESID 59 (L): ----- 0.014 ----- ----- 1.616 0.693 RESID 60 (P): ----- -0.137 ----- ----- -0.636 ----- RESID 61 (I): ----- -0.126 ----- ----- -0.687 -0.002 RESID 62 (R): ----- -0.083 ----- ----- 0.050 -0.019 RESID 63 (Q): ----- -0.142 ----- ----- -0.068 -0.184 RESID 64 (L): ----- -0.211 ----- ----- -1.255 -0.368 RESID 65 (F): ----- ----- ----- ----- -0.714 -0.881 RESID 66 (S): ----- -0.158 ----- ----- -0.337 ----- RESID 67 (S): ----- -0.148 ----- ----- 0.531 -0.127 RESID 68 (P): ----- 0.166 ----- ----- 0.448 ----- RESID 69 (T): ----- 0.301 ----- -0.425 ----- 0.881 RESID 70 (P): ----- -0.172 ----- 0.174 1.357 ----- RESID 71 (A): ----- -0.031 ----- 0.390 0.424 0.839 RESID 72 (G): ----- ----- ----- ----- ----- 0.484 RESID 73 (V): ----- -0.221 ----- 1.160 0.065 1.746 RESID 74 (A): ----- -0.174 ----- 0.264 -0.484 0.314 RESID 75 (R): ----- -0.046 ----- 1.050 0.222 -0.054 RESID 76 (A): ----- -0.068 ----- 0.507 -1.379 0.477 RESID 77 (L): ----- -0.090 ----- ----- ----- 0.206 RESID 78 (A): ----- 0.212 ----- ----- 0.273 ----- RESID 79 (A): ----- 0.149 ----- -1.265 0.307 0.012 RESID 80 (K): ----- 0.192 ----- -2.535 0.354 -0.072 RESID 81 (S): ----- ----- ----- ----- ----- -0.017 RESID 83 (S): ----- -0.269 ----- 0.484 -0.541 ----- RESID 84 (W): ----- 0.104 ----- ----- -0.376 ----- RESID 85 (S): ----- 0.189 ----- ----- 0.056 ----- RESID 87 (P): ----- 0.001 ----- ----- 1.582 ----- RESID 88 (Q): ----- 0.008 ----- 0.918 -1.984 ----- RESID 89 (F): ----- 0.158 ----- ----- 0.181 ----- RESID 90 (E): ----- -0.222 ----- 0.686 -0.505 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 85 Average Difference: 0.051 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.936 ppm Count: 39 Average Difference: -0.285 +/- 0.904 ppm DATA CS_STAT_INFO CB RMS: 0.850 ppm Count: 71 Average Difference: -0.106 +/- 0.849 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 65 Average Difference: -0.068 +/- 0.509 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.414 4.414 4.768 -0.354 RESID 3 (M): H 8.447 8.447 8.371 0.076 RESID 5 (K): HA 4.253 4.253 4.487 -0.234 RESID 5 (K): CA 55.810 55.810 55.049 0.761 RESID 6 (A): HA 4.551 4.551 4.460 0.091 RESID 6 (A): CB 17.947 17.947 18.024 -0.077 RESID 6 (A): H 8.400 8.400 8.262 0.138 RESID 7 (P): HA 4.318 4.318 4.547 -0.229 RESID 7 (P): CB 31.974 31.974 32.904 -0.930 RESID 8 (E): HA 4.366 4.366 3.924 0.442 RESID 8 (E): CB 30.764 30.764 28.579 2.185 RESID 8 (E): H 8.738 8.738 8.647 0.091 RESID 9 (S): HA 4.521 4.521 4.425 0.096 RESID 9 (S): CB 65.043 65.043 64.096 0.947 RESID 9 (S): H 8.724 8.724 8.143 0.581 RESID 10 (A): HA 4.082 4.082 4.086 -0.004 RESID 10 (A): CB 18.166 18.166 18.125 0.041 RESID 10 (A): H 8.547 8.547 8.690 -0.143 RESID 11 (T): HA 3.809 3.809 4.061 -0.252 RESID 11 (T): CA 66.711 66.711 65.568 1.143 RESID 11 (T): CB 68.400 68.400 68.099 0.301 RESID 11 (T): H 8.186 8.186 8.215 -0.029 RESID 12 (E): HA 3.576 3.576 3.914 -0.338 RESID 12 (E): CA 60.604 60.604 59.056 1.548 RESID 12 (E): CB 29.805 29.805 29.093 0.712 RESID 12 (E): H 8.073 8.073 7.853 0.220 RESID 13 (K): HA 3.888 3.888 4.000 -0.112 RESID 13 (K): CA 60.352 60.352 59.579 0.773 RESID 13 (K): CB 32.257 32.257 32.037 0.220 RESID 13 (K): H 8.180 8.180 7.735 0.445 RESID 14 (V): HA 3.777 3.777 3.871 -0.094 RESID 14 (V): CA 66.089 66.089 65.191 0.898 RESID 14 (V): CB 31.861 31.861 31.204 0.657 RESID 14 (V): H 7.760 7.760 7.412 0.348 RESID 15 (L): HA 3.972 3.972 4.157 -0.185 RESID 15 (L): CB 42.097 42.097 41.385 0.712 RESID 15 (L): H 8.326 8.326 7.525 0.801 RESID 16 (C): HA 3.638 3.638 3.827 -0.189 RESID 16 (C): CA 65.055 65.055 62.594 2.461 RESID 16 (C): CB 26.610 26.610 26.244 0.366 RESID 16 (C): H 8.531 8.531 8.555 -0.024 RESID 17 (A): HA 4.203 4.203 4.100 0.103 RESID 17 (A): CA 55.289 55.289 55.047 0.242 RESID 17 (A): CB 17.539 17.539 18.284 -0.745 RESID 17 (A): H 7.629 7.629 7.409 0.220 RESID 18 (L): HA 4.226 4.226 4.090 0.136 RESID 18 (L): CA 57.699 57.699 58.136 -0.437 RESID 18 (L): CB 42.382 42.382 40.895 1.487 RESID 18 (L): H 8.673 8.673 8.136 0.537 RESID 19 (Y): HA 3.976 3.976 4.268 -0.292 RESID 19 (Y): CB 39.575 39.575 37.062 2.513 RESID 19 (Y): H 9.180 9.180 8.867 0.313 RESID 20 (A): HA 3.885 3.885 3.960 -0.075 RESID 20 (A): CA 55.942 55.942 55.150 0.792 RESID 20 (A): CB 17.847 17.847 18.115 -0.268 RESID 20 (A): H 7.772 7.772 7.765 0.007 RESID 21 (E): HA 3.995 3.995 4.066 -0.071 RESID 21 (E): CA 58.905 58.905 59.096 -0.191 RESID 21 (E): CB 30.342 30.342 29.511 0.831 RESID 22 (I): HA 3.917 3.917 3.930 -0.013 RESID 22 (I): CA 61.642 61.642 63.786 -2.144 RESID 22 (I): CB 37.107 37.107 38.587 -1.480 RESID 22 (I): H 8.299 8.299 7.531 0.768 RESID 23 (L): HA 4.134 4.134 4.131 0.003 RESID 23 (L): CA 55.302 55.302 55.249 0.052 RESID 23 (L): CB 42.218 42.218 41.652 0.566 RESID 23 (L): H 8.477 8.477 8.233 0.244 RESID 24 (G): CA 46.801 46.801 45.894 0.907 RESID 24 (G): H 7.853 7.853 7.845 0.008 RESID 25 (V): HA 4.590 4.590 4.543 0.047 RESID 25 (V): CB 34.203 34.203 34.172 0.031 RESID 25 (V): H 7.349 7.349 7.367 -0.018 RESID 26 (E): HA 4.029 4.029 4.286 -0.257 RESID 26 (E): CA 58.870 58.870 58.193 0.677 RESID 26 (E): CB 30.613 30.613 29.931 0.682 RESID 26 (E): H 8.416 8.416 8.712 -0.296 RESID 27 (R): HA 4.464 4.464 4.496 -0.032 RESID 27 (R): CB 32.007 32.007 32.106 -0.099 RESID 27 (R): H 7.729 7.729 7.631 0.098 RESID 28 (V): HA 4.077 4.077 4.310 -0.233 RESID 28 (V): CA 61.719 61.719 61.401 0.318 RESID 28 (V): CB 34.774 34.774 35.476 -0.702 RESID 28 (V): H 8.344 8.344 8.554 -0.210 RESID 29 (G): H 9.223 9.223 8.323 0.900 RESID 30 (V): HA 3.581 3.581 3.818 -0.237 RESID 30 (V): CA 64.307 64.307 63.965 0.342 RESID 30 (V): CB 31.617 31.617 31.865 -0.248 RESID 30 (V): H 8.155 8.155 8.390 -0.235 RESID 31 (D): HA 5.041 5.041 4.727 0.314 RESID 31 (D): CB 41.177 41.177 41.265 -0.088 RESID 31 (D): H 8.149 8.149 8.137 0.012 RESID 32 (D): HA 4.622 4.622 4.731 -0.109 RESID 32 (D): CB 41.799 41.799 42.264 -0.465 RESID 32 (D): H 7.289 7.289 7.544 -0.255 RESID 33 (A): HA 4.093 4.093 4.564 -0.471 RESID 33 (A): CA 51.549 51.549 51.306 0.243 RESID 33 (A): CB 19.554 19.554 20.177 -0.623 RESID 33 (A): H 8.885 8.885 8.445 0.440 RESID 34 (F): HA 3.956 3.956 3.966 -0.010 RESID 34 (F): CA 62.655 62.655 62.420 0.235 RESID 34 (F): CB 40.196 40.196 39.323 0.873 RESID 34 (F): H 8.409 8.409 8.629 -0.220 RESID 36 (D): HA 4.494 4.494 4.492 0.002 RESID 36 (D): CB 40.185 40.185 40.266 -0.081 RESID 37 (L): HA 4.347 4.347 4.265 0.082 RESID 37 (L): CB 43.535 43.535 41.846 1.689 RESID 37 (L): H 7.059 7.059 7.904 -0.845 RESID 38 (G): CA 44.575 44.575 44.785 -0.210 RESID 38 (G): H 7.451 7.451 7.538 -0.087 RESID 39 (G): CA 46.469 46.469 44.521 1.948 RESID 39 (G): H 7.624 7.624 7.927 -0.303 RESID 40 (S): HA 4.936 4.936 4.916 0.020 RESID 40 (S): CB 66.690 66.690 66.492 0.198 RESID 40 (S): H 6.796 6.796 8.267 -1.471 RESID 42 (A): HA 4.194 4.194 4.203 -0.009 RESID 42 (A): CB 18.306 18.306 18.007 0.299 RESID 43 (L): HA 4.163 4.163 4.141 0.022 RESID 43 (L): CB 41.833 41.833 41.558 0.275 RESID 44 (A): HA 3.612 3.612 3.480 0.132 RESID 44 (A): CA 54.838 54.838 55.012 -0.174 RESID 44 (A): CB 18.153 18.153 18.052 0.102 RESID 44 (A): H 8.864 8.864 8.242 0.622 RESID 45 (M): HA 4.200 4.200 3.988 0.212 RESID 45 (M): CA 58.019 58.019 59.546 -1.527 RESID 45 (M): CB 31.141 31.141 32.495 -1.353 RESID 45 (M): H 7.669 7.669 7.712 -0.043 RESID 46 (R): HA 4.187 4.187 4.114 0.073 RESID 46 (R): CB 29.748 29.748 29.461 0.287 RESID 46 (R): H 7.239 7.239 7.650 -0.411 RESID 47 (L): HA 3.914 3.914 4.061 -0.147 RESID 47 (L): CB 41.255 41.255 41.436 -0.181 RESID 47 (L): H 8.227 8.227 8.200 0.027 RESID 48 (I): HA 3.552 3.552 3.488 0.064 RESID 48 (I): CA 65.226 65.226 65.654 -0.428 RESID 48 (I): CB 37.672 37.672 37.323 0.349 RESID 48 (I): H 8.534 8.534 7.630 0.904 RESID 49 (A): HA 4.199 4.199 3.877 0.322 RESID 49 (A): CB 17.884 17.884 18.293 -0.409 RESID 49 (A): H 7.620 7.620 7.979 -0.359 RESID 50 (R): HA 4.240 4.240 4.147 0.093 RESID 50 (R): H 7.973 7.973 8.127 -0.154 RESID 51 (I): HA 3.368 3.368 3.705 -0.337 RESID 51 (I): CA 66.422 66.422 65.620 0.802 RESID 51 (I): CB 37.825 37.825 37.517 0.309 RESID 51 (I): H 8.862 8.862 8.604 0.258 RESID 52 (R): HA 4.061 4.061 4.044 0.017 RESID 52 (R): CA 59.614 59.614 58.794 0.820 RESID 52 (R): CB 29.519 29.519 29.595 -0.076 RESID 52 (R): H 7.861 7.861 8.104 -0.243 RESID 53 (E): HA 3.969 3.969 4.121 -0.152 RESID 53 (E): CA 59.311 59.311 58.774 0.537 RESID 53 (E): CB 30.277 30.277 29.443 0.834 RESID 53 (E): H 7.847 7.847 7.598 0.249 RESID 54 (E): HA 4.338 4.338 4.193 0.145 RESID 54 (E): CB 30.642 30.642 30.391 0.251 RESID 54 (E): H 8.514 8.514 8.099 0.415 RESID 55 (L): HA 4.680 4.680 4.534 0.146 RESID 55 (L): CB 43.328 43.328 43.016 0.312 RESID 55 (L): H 8.658 8.658 8.408 0.250 RESID 56 (G): CA 46.596 46.596 45.410 1.186 RESID 56 (G): H 7.693 7.693 7.741 -0.048 RESID 57 (V): HA 4.417 4.417 4.391 0.026 RESID 57 (V): CB 35.473 35.473 33.795 1.678 RESID 57 (V): H 6.534 6.534 7.375 -0.841 RESID 58 (D): HA 4.675 4.675 4.755 -0.080 RESID 58 (D): CB 41.821 41.821 40.746 1.075 RESID 58 (D): H 8.555 8.555 8.631 -0.076 RESID 59 (L): HA 4.537 4.537 4.719 -0.182 RESID 59 (L): CB 44.310 44.310 44.146 0.164 RESID 59 (L): H 8.395 8.395 8.124 0.271 RESID 60 (P): HA 4.418 4.418 4.646 -0.228 RESID 60 (P): CB 32.391 32.391 32.769 -0.378 RESID 61 (I): HA 3.635 3.635 3.785 -0.150 RESID 61 (I): CB 37.572 37.572 37.318 0.254 RESID 61 (I): H 8.748 8.748 8.573 0.175 RESID 62 (R): HA 3.995 3.995 3.973 0.022 RESID 62 (R): CB 29.519 29.519 29.711 -0.192 RESID 62 (R): H 8.419 8.419 8.559 -0.140 RESID 63 (Q): HA 4.027 4.027 4.148 -0.121 RESID 63 (Q): CB 28.519 28.519 28.785 -0.266 RESID 63 (Q): H 7.443 7.443 7.747 -0.304 RESID 64 (L): HA 3.834 3.834 4.097 -0.263 RESID 64 (L): CB 40.786 40.786 41.870 -1.084 RESID 64 (L): H 7.261 7.261 7.401 -0.140 RESID 65 (F): CB 38.158 38.158 39.190 -1.032 RESID 65 (F): H 7.405 7.405 8.267 -0.862 RESID 66 (S): HA 4.368 4.368 4.456 -0.088 RESID 66 (S): CB 63.456 63.456 64.031 -0.575 RESID 67 (S): HA 4.801 4.801 4.942 -0.141 RESID 67 (S): CB 64.236 64.236 64.005 0.231 RESID 67 (S): H 7.679 7.679 7.760 -0.081 RESID 68 (P): HA 4.982 4.982 4.498 0.484 RESID 68 (P): CB 32.626 32.626 32.347 0.279 RESID 69 (T): HA 5.519 5.519 5.272 0.247 RESID 69 (T): CA 58.316 58.316 58.693 -0.376 RESID 69 (T): H 8.253 8.253 7.492 0.761 RESID 70 (P): HA 3.787 3.787 3.849 -0.062 RESID 70 (P): CA 65.995 65.995 65.690 0.305 RESID 70 (P): CB 32.865 32.865 31.218 1.647 RESID 71 (A): HA 4.122 4.122 4.029 0.093 RESID 71 (A): CA 55.368 55.368 54.737 0.631 RESID 71 (A): CB 18.613 18.613 18.335 0.278 RESID 71 (A): H 8.775 8.775 8.364 0.411 RESID 72 (G): H 8.186 8.186 7.674 0.512 RESID 73 (V): HA 3.565 3.565 3.629 -0.064 RESID 73 (V): CA 66.671 66.671 66.091 0.580 RESID 73 (V): CB 31.440 31.440 30.890 0.550 RESID 73 (V): H 9.142 9.142 8.101 1.041 RESID 74 (A): HA 3.772 3.772 3.975 -0.203 RESID 74 (A): CA 55.788 55.788 55.496 0.291 RESID 74 (A): CB 18.080 18.080 18.350 -0.270 RESID 74 (A): H 8.659 8.659 8.319 0.340 RESID 75 (R): HA 4.043 4.043 4.057 -0.014 RESID 75 (R): CA 59.563 59.563 58.891 0.672 RESID 75 (R): CB 30.311 30.311 29.898 0.413 RESID 75 (R): H 7.694 7.694 8.218 -0.524 RESID 76 (A): HA 4.153 4.153 4.092 0.061 RESID 76 (A): CA 54.796 54.796 54.836 -0.040 RESID 76 (A): CB 17.493 17.493 18.557 -1.064 RESID 76 (A): H 7.877 7.877 7.782 0.095 RESID 77 (L): HA 3.974 3.974 3.879 0.095 RESID 77 (L): H 8.484 8.484 8.302 0.182 RESID 78 (A): HA 4.192 4.192 3.972 0.220 RESID 78 (A): CB 18.191 18.191 17.932 0.259 RESID 79 (A): HA 4.193 4.193 4.055 0.138 RESID 79 (A): CA 53.313 53.313 55.032 -1.719 RESID 79 (A): CB 18.379 18.379 18.220 0.159 RESID 79 (A): H 7.624 7.624 7.772 -0.148 RESID 80 (K): HA 4.241 4.241 4.127 0.114 RESID 80 (K): CA 56.363 56.363 58.275 -1.912 RESID 80 (K): CB 32.340 32.340 32.025 0.315 RESID 80 (K): H 7.759 7.759 8.037 -0.278 RESID 81 (S): H 7.888 7.888 8.472 -0.584 RESID 83 (S): HA 4.323 4.323 4.416 -0.093 RESID 83 (S): CA 58.644 58.644 58.933 -0.289 RESID 83 (S): CB 63.434 63.434 63.874 -0.440 RESID 84 (W): HA 4.645 4.645 4.568 0.077 RESID 84 (W): CB 29.473 29.473 28.941 0.532 RESID 85 (S): HA 4.314 4.314 4.115 0.199 RESID 85 (S): CB 63.726 63.726 63.573 0.153 RESID 87 (P): HA 4.323 4.323 4.516 -0.193 RESID 87 (P): CB 31.915 31.915 32.613 -0.698 RESID 88 (Q): HA 4.242 4.242 4.657 -0.415 RESID 88 (Q): CA 55.771 55.771 55.099 0.672 RESID 88 (Q): CB 29.293 29.293 31.781 -2.488 RESID 89 (F): HA 4.650 4.650 5.110 -0.460 RESID 89 (F): CB 39.577 39.577 40.915 -1.338 RESID 90 (E): HA 4.241 4.241 4.706 -0.465 RESID 90 (E): CA 56.363 56.363 55.094 1.269 RESID 90 (E): CB 30.354 30.354 32.621 -2.267 N HA C CA CB H RESID 5 (K): ----- -0.234 ----- 0.761 ----- ----- RESID 6 (A): ----- 0.091 ----- ----- -0.077 0.138 RESID 7 (P): ----- -0.229 ----- ----- -0.930 ----- RESID 8 (E): ----- 0.442 ----- ----- 2.185 0.091 RESID 9 (S): ----- 0.096 ----- ----- 0.947 0.581 RESID 10 (A): ----- -0.004 ----- ----- 0.041 -0.143 RESID 11 (T): ----- -0.252 ----- 1.143 0.301 -0.029 RESID 12 (E): ----- -0.338 ----- 1.548 0.712 0.220 RESID 13 (K): ----- -0.112 ----- 0.773 0.220 0.445 RESID 14 (V): ----- -0.094 ----- 0.898 0.657 0.348 RESID 15 (L): ----- -0.185 ----- ----- 0.712 0.801 RESID 16 (C): ----- -0.189 ----- 2.461 0.366 -0.024 RESID 17 (A): ----- 0.103 ----- 0.242 -0.745 0.220 RESID 18 (L): ----- 0.136 ----- -0.437 1.487 0.537 RESID 19 (Y): ----- -0.292 ----- ----- 2.513 0.313 RESID 20 (A): ----- -0.075 ----- 0.792 -0.268 0.007 RESID 21 (E): ----- -0.071 ----- -0.191 0.831 ----- RESID 22 (I): ----- -0.013 ----- -2.144 -1.480 0.768 RESID 23 (L): ----- 0.003 ----- 0.052 0.566 0.244 RESID 24 (G): ----- ----- ----- 0.907 ----- 0.008 RESID 25 (V): ----- 0.047 ----- ----- 0.031 -0.018 RESID 26 (E): ----- -0.257 ----- 0.677 0.682 -0.296 RESID 27 (R): ----- -0.032 ----- ----- -0.099 0.098 RESID 28 (V): ----- -0.233 ----- 0.318 -0.702 -0.210 RESID 29 (G): ----- ----- ----- ----- ----- 0.900 RESID 30 (V): ----- -0.237 ----- 0.342 -0.248 -0.235 RESID 31 (D): ----- 0.314 ----- ----- -0.088 0.012 RESID 32 (D): ----- -0.109 ----- ----- -0.465 -0.255 RESID 33 (A): ----- -0.471 ----- 0.243 -0.623 0.440 RESID 34 (F): ----- -0.010 ----- 0.235 0.873 -0.220 RESID 36 (D): ----- 0.002 ----- ----- -0.081 ----- RESID 37 (L): ----- 0.082 ----- ----- 1.689 -0.845 RESID 38 (G): ----- ----- ----- -0.210 ----- -0.087 RESID 39 (G): ----- ----- ----- 1.948 ----- -0.303 RESID 40 (S): ----- 0.020 ----- ----- 0.198 -1.471 RESID 42 (A): ----- -0.009 ----- ----- 0.299 ----- RESID 43 (L): ----- 0.022 ----- ----- 0.275 ----- RESID 44 (A): ----- 0.132 ----- -0.174 0.102 0.622 RESID 45 (M): ----- 0.212 ----- -1.527 -1.353 -0.043 RESID 46 (R): ----- 0.073 ----- ----- 0.287 -0.411 RESID 47 (L): ----- -0.147 ----- ----- -0.181 0.027 RESID 48 (I): ----- 0.064 ----- -0.428 0.349 0.904 RESID 49 (A): ----- 0.322 ----- ----- -0.409 -0.359 RESID 50 (R): ----- 0.093 ----- ----- ----- -0.154 RESID 51 (I): ----- -0.337 ----- 0.802 0.309 0.258 RESID 52 (R): ----- 0.017 ----- 0.820 -0.076 -0.243 RESID 53 (E): ----- -0.152 ----- 0.537 0.834 0.249 RESID 54 (E): ----- 0.145 ----- ----- 0.251 0.415 RESID 55 (L): ----- 0.146 ----- ----- 0.312 0.250 RESID 56 (G): ----- ----- ----- 1.186 ----- -0.048 RESID 57 (V): ----- 0.026 ----- ----- 1.678 -0.841 RESID 58 (D): ----- -0.080 ----- ----- 1.075 -0.076 RESID 59 (L): ----- -0.182 ----- ----- 0.164 0.271 RESID 60 (P): ----- -0.228 ----- ----- -0.378 ----- RESID 61 (I): ----- -0.150 ----- ----- 0.254 0.175 RESID 62 (R): ----- 0.022 ----- ----- -0.192 -0.140 RESID 63 (Q): ----- -0.121 ----- ----- -0.266 -0.304 RESID 64 (L): ----- -0.263 ----- ----- -1.084 -0.140 RESID 65 (F): ----- ----- ----- ----- -1.032 -0.862 RESID 66 (S): ----- -0.088 ----- ----- -0.575 ----- RESID 67 (S): ----- -0.141 ----- ----- 0.231 -0.081 RESID 68 (P): ----- 0.484 ----- ----- 0.279 ----- RESID 69 (T): ----- 0.247 ----- -0.376 ----- 0.761 RESID 70 (P): ----- -0.062 ----- 0.305 1.647 ----- RESID 71 (A): ----- 0.093 ----- 0.631 0.278 0.411 RESID 72 (G): ----- ----- ----- ----- ----- 0.512 RESID 73 (V): ----- -0.064 ----- 0.580 0.550 1.041 RESID 74 (A): ----- -0.203 ----- 0.291 -0.270 0.340 RESID 75 (R): ----- -0.014 ----- 0.672 0.413 -0.524 RESID 76 (A): ----- 0.061 ----- -0.040 -1.064 0.095 RESID 77 (L): ----- 0.095 ----- ----- ----- 0.182 RESID 78 (A): ----- 0.220 ----- ----- 0.259 ----- RESID 79 (A): ----- 0.138 ----- -1.719 0.159 -0.148 RESID 80 (K): ----- 0.114 ----- -1.912 0.315 -0.278 RESID 81 (S): ----- ----- ----- ----- ----- -0.584 RESID 83 (S): ----- -0.093 ----- -0.289 -0.440 ----- RESID 84 (W): ----- 0.077 ----- ----- 0.532 ----- RESID 85 (S): ----- 0.199 ----- ----- 0.153 ----- RESID 87 (P): ----- -0.193 ----- ----- -0.698 ----- RESID 88 (Q): ----- -0.415 ----- 0.672 -2.488 ----- RESID 89 (F): ----- -0.460 ----- ----- -1.338 ----- RESID 90 (E): ----- -0.465 ----- 1.269 -2.267 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 85 Average Difference: 0.041 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.994 ppm Count: 39 Average Difference: -0.299 +/- 0.960 ppm DATA CS_STAT_INFO CB RMS: 0.881 ppm Count: 71 Average Difference: -0.086 +/- 0.883 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 65 Average Difference: -0.052 +/- 0.454 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.414 4.414 4.138 0.276 RESID 3 (M): H 8.447 8.447 8.307 0.140 RESID 5 (K): HA 4.253 4.253 4.539 -0.286 RESID 5 (K): CA 55.810 55.810 55.491 0.319 RESID 6 (A): HA 4.551 4.551 4.826 -0.275 RESID 6 (A): CB 17.947 17.947 19.268 -1.321 RESID 6 (A): H 8.400 8.400 8.199 0.201 RESID 7 (P): HA 4.318 4.318 4.492 -0.174 RESID 7 (P): CB 31.974 31.974 32.595 -0.621 RESID 8 (E): HA 4.366 4.366 4.454 -0.088 RESID 8 (E): CB 30.764 30.764 29.731 1.033 RESID 8 (E): H 8.738 8.738 8.542 0.196 RESID 9 (S): HA 4.521 4.521 4.525 -0.004 RESID 9 (S): CB 65.043 65.043 64.155 0.888 RESID 9 (S): H 8.724 8.724 7.649 1.075 RESID 10 (A): HA 4.082 4.082 4.101 -0.019 RESID 10 (A): CB 18.166 18.166 18.305 -0.139 RESID 10 (A): H 8.547 8.547 8.695 -0.148 RESID 11 (T): HA 3.809 3.809 4.133 -0.324 RESID 11 (T): CA 66.711 66.711 65.232 1.479 RESID 11 (T): CB 68.400 68.400 68.211 0.189 RESID 11 (T): H 8.186 8.186 8.063 0.123 RESID 12 (E): HA 3.576 3.576 3.983 -0.407 RESID 12 (E): CA 60.604 60.604 59.136 1.468 RESID 12 (E): CB 29.805 29.805 28.926 0.879 RESID 12 (E): H 8.073 8.073 7.873 0.200 RESID 13 (K): HA 3.888 3.888 4.037 -0.149 RESID 13 (K): CA 60.352 60.352 59.520 0.833 RESID 13 (K): CB 32.257 32.257 32.054 0.203 RESID 13 (K): H 8.180 8.180 7.550 0.630 RESID 14 (V): HA 3.777 3.777 3.948 -0.171 RESID 14 (V): CA 66.089 66.089 65.287 0.801 RESID 14 (V): CB 31.861 31.861 32.191 -0.330 RESID 14 (V): H 7.760 7.760 7.425 0.335 RESID 15 (L): HA 3.972 3.972 4.172 -0.200 RESID 15 (L): CB 42.097 42.097 41.472 0.625 RESID 15 (L): H 8.326 8.326 7.384 0.942 RESID 16 (C): HA 3.638 3.638 3.945 -0.307 RESID 16 (C): CA 65.055 65.055 64.323 0.732 RESID 16 (C): CB 26.610 26.610 26.227 0.383 RESID 16 (C): H 8.531 8.531 8.623 -0.092 RESID 17 (A): HA 4.203 4.203 4.137 0.066 RESID 17 (A): CA 55.289 55.289 55.272 0.017 RESID 17 (A): CB 17.539 17.539 18.163 -0.624 RESID 17 (A): H 7.629 7.629 7.466 0.163 RESID 18 (L): HA 4.226 4.226 4.114 0.112 RESID 18 (L): CA 57.699 57.699 57.446 0.253 RESID 18 (L): CB 42.382 42.382 40.505 1.877 RESID 18 (L): H 8.673 8.673 7.949 0.724 RESID 19 (Y): HA 3.976 3.976 4.159 -0.183 RESID 19 (Y): CB 39.575 39.575 37.610 1.965 RESID 19 (Y): H 9.180 9.180 8.892 0.288 RESID 20 (A): HA 3.885 3.885 3.976 -0.091 RESID 20 (A): CA 55.942 55.942 55.183 0.759 RESID 20 (A): CB 17.847 17.847 18.244 -0.397 RESID 20 (A): H 7.772 7.772 8.307 -0.535 RESID 21 (E): HA 3.995 3.995 4.061 -0.066 RESID 21 (E): CA 58.905 58.905 59.068 -0.163 RESID 21 (E): CB 30.342 30.342 29.809 0.533 RESID 22 (I): HA 3.917 3.917 3.883 0.034 RESID 22 (I): CA 61.642 61.642 64.167 -2.525 RESID 22 (I): CB 37.107 37.107 38.605 -1.498 RESID 22 (I): H 8.299 8.299 7.674 0.625 RESID 23 (L): HA 4.134 4.134 4.253 -0.119 RESID 23 (L): CA 55.302 55.302 55.111 0.191 RESID 23 (L): CB 42.218 42.218 42.621 -0.403 RESID 23 (L): H 8.477 8.477 7.755 0.722 RESID 24 (G): CA 46.801 46.801 45.442 1.359 RESID 24 (G): H 7.853 7.853 8.013 -0.160 RESID 25 (V): HA 4.590 4.590 4.394 0.196 RESID 25 (V): CB 34.203 34.203 33.141 1.062 RESID 25 (V): H 7.349 7.349 7.300 0.049 RESID 26 (E): HA 4.029 4.029 4.182 -0.153 RESID 26 (E): CA 58.870 58.870 58.018 0.852 RESID 26 (E): CB 30.613 30.613 30.166 0.447 RESID 26 (E): H 8.416 8.416 8.607 -0.191 RESID 27 (R): HA 4.464 4.464 4.452 0.012 RESID 27 (R): CB 32.007 32.007 32.142 -0.135 RESID 27 (R): H 7.729 7.729 7.609 0.120 RESID 28 (V): HA 4.077 4.077 4.730 -0.653 RESID 28 (V): CA 61.719 61.719 60.689 1.030 RESID 28 (V): CB 34.774 34.774 35.266 -0.492 RESID 28 (V): H 8.344 8.344 8.502 -0.158 RESID 29 (G): H 9.223 9.223 8.976 0.247 RESID 30 (V): HA 3.581 3.581 3.826 -0.245 RESID 30 (V): CA 64.307 64.307 63.704 0.603 RESID 30 (V): CB 31.617 31.617 31.802 -0.185 RESID 30 (V): H 8.155 8.155 8.642 -0.487 RESID 31 (D): HA 5.041 5.041 4.644 0.397 RESID 31 (D): CB 41.177 41.177 40.128 1.049 RESID 31 (D): H 8.149 8.149 8.320 -0.171 RESID 32 (D): HA 4.622 4.622 4.624 -0.002 RESID 32 (D): CB 41.799 41.799 41.275 0.524 RESID 32 (D): H 7.289 7.289 7.507 -0.218 RESID 33 (A): HA 4.093 4.093 4.828 -0.735 RESID 33 (A): CA 51.549 51.549 51.157 0.392 RESID 33 (A): CB 19.554 19.554 20.792 -1.238 RESID 33 (A): H 8.885 8.885 8.486 0.399 RESID 34 (F): HA 3.956 3.956 4.161 -0.205 RESID 34 (F): CA 62.655 62.655 62.375 0.280 RESID 34 (F): CB 40.196 40.196 39.554 0.642 RESID 34 (F): H 8.409 8.409 8.936 -0.527 RESID 36 (D): HA 4.494 4.494 4.516 -0.022 RESID 36 (D): CB 40.185 40.185 41.090 -0.905 RESID 37 (L): HA 4.347 4.347 4.177 0.170 RESID 37 (L): CB 43.535 43.535 41.885 1.650 RESID 37 (L): H 7.059 7.059 7.691 -0.632 RESID 38 (G): CA 44.575 44.575 45.040 -0.465 RESID 38 (G): H 7.451 7.451 7.213 0.238 RESID 39 (G): CA 46.469 46.469 44.472 1.997 RESID 39 (G): H 7.624 7.624 7.974 -0.350 RESID 40 (S): HA 4.936 4.936 4.915 0.021 RESID 40 (S): CB 66.690 66.690 66.120 0.570 RESID 40 (S): H 6.796 6.796 8.329 -1.533 RESID 42 (A): HA 4.194 4.194 4.207 -0.013 RESID 42 (A): CB 18.306 18.306 18.196 0.110 RESID 43 (L): HA 4.163 4.163 4.123 0.040 RESID 43 (L): CB 41.833 41.833 41.756 0.077 RESID 44 (A): HA 3.612 3.612 3.398 0.214 RESID 44 (A): CA 54.838 54.838 54.957 -0.119 RESID 44 (A): CB 18.153 18.153 17.998 0.155 RESID 44 (A): H 8.864 8.864 8.234 0.630 RESID 45 (M): HA 4.200 4.200 4.081 0.119 RESID 45 (M): CA 58.019 58.019 57.264 0.755 RESID 45 (M): CB 31.141 31.141 31.303 -0.162 RESID 45 (M): H 7.669 7.669 8.045 -0.376 RESID 46 (R): HA 4.187 4.187 4.138 0.049 RESID 46 (R): CB 29.748 29.748 29.577 0.171 RESID 46 (R): H 7.239 7.239 7.650 -0.411 RESID 47 (L): HA 3.914 3.914 4.066 -0.152 RESID 47 (L): CB 41.255 41.255 41.480 -0.225 RESID 47 (L): H 8.227 8.227 8.165 0.062 RESID 48 (I): HA 3.552 3.552 3.461 0.091 RESID 48 (I): CA 65.226 65.226 65.590 -0.364 RESID 48 (I): CB 37.672 37.672 37.259 0.413 RESID 48 (I): H 8.534 8.534 7.481 1.053 RESID 49 (A): HA 4.199 4.199 3.918 0.281 RESID 49 (A): CB 17.884 17.884 18.303 -0.419 RESID 49 (A): H 7.620 7.620 7.692 -0.072 RESID 50 (R): HA 4.240 4.240 4.117 0.123 RESID 50 (R): H 7.973 7.973 8.107 -0.134 RESID 51 (I): HA 3.368 3.368 3.691 -0.323 RESID 51 (I): CA 66.422 66.422 65.521 0.901 RESID 51 (I): CB 37.825 37.825 37.517 0.309 RESID 51 (I): H 8.862 8.862 8.524 0.338 RESID 52 (R): HA 4.061 4.061 4.241 -0.180 RESID 52 (R): CA 59.614 59.614 58.898 0.716 RESID 52 (R): CB 29.519 29.519 29.695 -0.176 RESID 52 (R): H 7.861 7.861 7.993 -0.132 RESID 53 (E): HA 3.969 3.969 4.159 -0.190 RESID 53 (E): CA 59.311 59.311 58.795 0.516 RESID 53 (E): CB 30.277 30.277 29.624 0.653 RESID 53 (E): H 7.847 7.847 7.650 0.197 RESID 54 (E): HA 4.338 4.338 4.235 0.103 RESID 54 (E): CB 30.642 30.642 30.458 0.184 RESID 54 (E): H 8.514 8.514 8.062 0.452 RESID 55 (L): HA 4.680 4.680 4.588 0.092 RESID 55 (L): CB 43.328 43.328 43.223 0.105 RESID 55 (L): H 8.658 8.658 8.283 0.375 RESID 56 (G): CA 46.596 46.596 45.947 0.649 RESID 56 (G): H 7.693 7.693 7.888 -0.195 RESID 57 (V): HA 4.417 4.417 4.334 0.083 RESID 57 (V): CB 35.473 35.473 34.362 1.111 RESID 57 (V): H 6.534 6.534 7.216 -0.682 RESID 58 (D): HA 4.675 4.675 4.611 0.064 RESID 58 (D): CB 41.821 41.821 41.494 0.327 RESID 58 (D): H 8.555 8.555 8.384 0.171 RESID 59 (L): HA 4.537 4.537 4.677 -0.140 RESID 59 (L): CB 44.310 44.310 43.936 0.374 RESID 59 (L): H 8.395 8.395 8.194 0.201 RESID 60 (P): HA 4.418 4.418 4.561 -0.143 RESID 60 (P): CB 32.391 32.391 32.941 -0.551 RESID 61 (I): HA 3.635 3.635 3.392 0.243 RESID 61 (I): CB 37.572 37.572 37.907 -0.335 RESID 61 (I): H 8.748 8.748 8.569 0.179 RESID 62 (R): HA 3.995 3.995 3.970 0.025 RESID 62 (R): CB 29.519 29.519 29.779 -0.260 RESID 62 (R): H 8.419 8.419 8.161 0.258 RESID 63 (Q): HA 4.027 4.027 4.113 -0.086 RESID 63 (Q): CB 28.519 28.519 28.758 -0.239 RESID 63 (Q): H 7.443 7.443 7.695 -0.252 RESID 64 (L): HA 3.834 3.834 3.945 -0.111 RESID 64 (L): CB 40.786 40.786 41.746 -0.960 RESID 64 (L): H 7.261 7.261 7.173 0.088 RESID 65 (F): CB 38.158 38.158 38.256 -0.098 RESID 65 (F): H 7.405 7.405 7.421 -0.016 RESID 66 (S): HA 4.368 4.368 4.554 -0.186 RESID 66 (S): CB 63.456 63.456 64.010 -0.554 RESID 67 (S): HA 4.801 4.801 4.948 -0.147 RESID 67 (S): CB 64.236 64.236 63.313 0.923 RESID 67 (S): H 7.679 7.679 7.607 0.072 RESID 68 (P): HA 4.982 4.982 4.756 0.226 RESID 68 (P): CB 32.626 32.626 32.590 0.036 RESID 69 (T): HA 5.519 5.519 5.371 0.148 RESID 69 (T): CA 58.316 58.316 58.372 -0.056 RESID 69 (T): H 8.253 8.253 7.397 0.856 RESID 70 (P): HA 3.787 3.787 3.945 -0.158 RESID 70 (P): CA 65.995 65.995 65.417 0.578 RESID 70 (P): CB 32.865 32.865 31.295 1.570 RESID 71 (A): HA 4.122 4.122 4.592 -0.470 RESID 71 (A): CA 55.368 55.368 54.449 0.919 RESID 71 (A): CB 18.613 18.613 18.313 0.300 RESID 71 (A): H 8.775 8.775 7.641 1.134 RESID 72 (G): H 8.186 8.186 7.744 0.442 RESID 73 (V): HA 3.565 3.565 3.723 -0.158 RESID 73 (V): CA 66.671 66.671 65.553 1.118 RESID 73 (V): CB 31.440 31.440 31.035 0.405 RESID 73 (V): H 9.142 9.142 7.569 1.573 RESID 74 (A): HA 3.772 3.772 3.996 -0.224 RESID 74 (A): CA 55.788 55.788 55.635 0.153 RESID 74 (A): CB 18.080 18.080 18.342 -0.262 RESID 74 (A): H 8.659 8.659 8.636 0.023 RESID 75 (R): HA 4.043 4.043 4.080 -0.037 RESID 75 (R): CA 59.563 59.563 58.889 0.674 RESID 75 (R): CB 30.311 30.311 29.871 0.440 RESID 75 (R): H 7.694 7.694 7.706 -0.012 RESID 76 (A): HA 4.153 4.153 4.179 -0.026 RESID 76 (A): CA 54.796 54.796 54.672 0.124 RESID 76 (A): CB 17.493 17.493 18.298 -0.805 RESID 76 (A): H 7.877 7.877 7.673 0.204 RESID 77 (L): HA 3.974 3.974 3.912 0.062 RESID 77 (L): H 8.484 8.484 8.220 0.264 RESID 78 (A): HA 4.192 4.192 4.078 0.114 RESID 78 (A): CB 18.191 18.191 18.434 -0.243 RESID 79 (A): HA 4.193 4.193 4.109 0.084 RESID 79 (A): CA 53.313 53.313 54.343 -1.030 RESID 79 (A): CB 18.379 18.379 18.547 -0.168 RESID 79 (A): H 7.624 7.624 7.786 -0.162 RESID 80 (K): HA 4.241 4.241 4.161 0.080 RESID 80 (K): CA 56.363 56.363 58.127 -1.764 RESID 80 (K): CB 32.340 32.340 32.925 -0.585 RESID 80 (K): H 7.759 7.759 7.724 0.035 RESID 81 (S): H 7.888 7.888 7.681 0.207 RESID 83 (S): HA 4.323 4.323 4.179 0.144 RESID 83 (S): CA 58.644 58.644 59.134 -0.490 RESID 83 (S): CB 63.434 63.434 63.235 0.199 RESID 84 (W): HA 4.645 4.645 4.825 -0.180 RESID 84 (W): CB 29.473 29.473 30.623 -1.151 RESID 85 (S): HA 4.314 4.314 4.524 -0.210 RESID 85 (S): CB 63.726 63.726 63.608 0.118 RESID 87 (P): HA 4.323 4.323 4.430 -0.107 RESID 87 (P): CB 31.915 31.915 32.495 -0.580 RESID 88 (Q): HA 4.242 4.242 4.416 -0.174 RESID 88 (Q): CA 55.771 55.771 55.386 0.385 RESID 88 (Q): CB 29.293 29.293 29.463 -0.170 RESID 89 (F): HA 4.650 4.650 4.414 0.236 RESID 89 (F): CB 39.577 39.577 39.642 -0.065 RESID 90 (E): HA 4.241 4.241 4.363 -0.122 RESID 90 (E): CA 56.363 56.363 56.299 0.064 RESID 90 (E): CB 30.354 30.354 30.503 -0.149 N HA C CA CB H RESID 5 (K): ----- -0.286 ----- 0.319 ----- ----- RESID 6 (A): ----- -0.275 ----- ----- -1.321 0.201 RESID 7 (P): ----- -0.174 ----- ----- -0.621 ----- RESID 8 (E): ----- -0.088 ----- ----- 1.033 0.196 RESID 9 (S): ----- -0.004 ----- ----- 0.888 1.075 RESID 10 (A): ----- -0.019 ----- ----- -0.139 -0.148 RESID 11 (T): ----- -0.324 ----- 1.479 0.189 0.123 RESID 12 (E): ----- -0.407 ----- 1.468 0.879 0.200 RESID 13 (K): ----- -0.149 ----- 0.833 0.203 0.630 RESID 14 (V): ----- -0.171 ----- 0.801 -0.330 0.335 RESID 15 (L): ----- -0.200 ----- ----- 0.625 0.942 RESID 16 (C): ----- -0.307 ----- 0.732 0.383 -0.092 RESID 17 (A): ----- 0.066 ----- 0.017 -0.624 0.163 RESID 18 (L): ----- 0.112 ----- 0.253 1.877 0.724 RESID 19 (Y): ----- -0.183 ----- ----- 1.965 0.288 RESID 20 (A): ----- -0.091 ----- 0.759 -0.397 -0.535 RESID 21 (E): ----- -0.066 ----- -0.163 0.533 ----- RESID 22 (I): ----- 0.034 ----- -2.525 -1.498 0.625 RESID 23 (L): ----- -0.119 ----- 0.191 -0.403 0.722 RESID 24 (G): ----- ----- ----- 1.359 ----- -0.160 RESID 25 (V): ----- 0.196 ----- ----- 1.062 0.049 RESID 26 (E): ----- -0.153 ----- 0.852 0.447 -0.191 RESID 27 (R): ----- 0.012 ----- ----- -0.135 0.120 RESID 28 (V): ----- -0.653 ----- 1.030 -0.492 -0.158 RESID 29 (G): ----- ----- ----- ----- ----- 0.247 RESID 30 (V): ----- -0.245 ----- 0.603 -0.185 -0.487 RESID 31 (D): ----- 0.397 ----- ----- 1.049 -0.171 RESID 32 (D): ----- -0.002 ----- ----- 0.524 -0.218 RESID 33 (A): ----- -0.735 ----- 0.392 -1.238 0.399 RESID 34 (F): ----- -0.205 ----- 0.280 0.642 -0.527 RESID 36 (D): ----- -0.022 ----- ----- -0.905 ----- RESID 37 (L): ----- 0.170 ----- ----- 1.650 -0.632 RESID 38 (G): ----- ----- ----- -0.465 ----- 0.238 RESID 39 (G): ----- ----- ----- 1.997 ----- -0.350 RESID 40 (S): ----- 0.021 ----- ----- 0.570 -1.533 RESID 42 (A): ----- -0.013 ----- ----- 0.110 ----- RESID 43 (L): ----- 0.040 ----- ----- 0.077 ----- RESID 44 (A): ----- 0.214 ----- -0.119 0.155 0.630 RESID 45 (M): ----- 0.119 ----- 0.755 -0.162 -0.376 RESID 46 (R): ----- 0.049 ----- ----- 0.171 -0.411 RESID 47 (L): ----- -0.152 ----- ----- -0.225 0.062 RESID 48 (I): ----- 0.091 ----- -0.364 0.413 1.053 RESID 49 (A): ----- 0.281 ----- ----- -0.419 -0.072 RESID 50 (R): ----- 0.123 ----- ----- ----- -0.134 RESID 51 (I): ----- -0.323 ----- 0.901 0.309 0.338 RESID 52 (R): ----- -0.180 ----- 0.716 -0.176 -0.132 RESID 53 (E): ----- -0.190 ----- 0.516 0.653 0.197 RESID 54 (E): ----- 0.103 ----- ----- 0.184 0.452 RESID 55 (L): ----- 0.092 ----- ----- 0.105 0.375 RESID 56 (G): ----- ----- ----- 0.649 ----- -0.195 RESID 57 (V): ----- 0.083 ----- ----- 1.111 -0.682 RESID 58 (D): ----- 0.064 ----- ----- 0.327 0.171 RESID 59 (L): ----- -0.140 ----- ----- 0.374 0.201 RESID 60 (P): ----- -0.143 ----- ----- -0.551 ----- RESID 61 (I): ----- 0.243 ----- ----- -0.335 0.179 RESID 62 (R): ----- 0.025 ----- ----- -0.260 0.258 RESID 63 (Q): ----- -0.086 ----- ----- -0.239 -0.252 RESID 64 (L): ----- -0.111 ----- ----- -0.960 0.088 RESID 65 (F): ----- ----- ----- ----- -0.098 -0.016 RESID 66 (S): ----- -0.186 ----- ----- -0.554 ----- RESID 67 (S): ----- -0.147 ----- ----- 0.923 0.072 RESID 68 (P): ----- 0.226 ----- ----- 0.036 ----- RESID 69 (T): ----- 0.148 ----- -0.056 ----- 0.856 RESID 70 (P): ----- -0.158 ----- 0.578 1.570 ----- RESID 71 (A): ----- -0.470 ----- 0.919 0.300 1.134 RESID 72 (G): ----- ----- ----- ----- ----- 0.442 RESID 73 (V): ----- -0.158 ----- 1.118 0.405 1.573 RESID 74 (A): ----- -0.224 ----- 0.153 -0.262 0.023 RESID 75 (R): ----- -0.037 ----- 0.674 0.440 -0.012 RESID 76 (A): ----- -0.026 ----- 0.124 -0.805 0.204 RESID 77 (L): ----- 0.062 ----- ----- ----- 0.264 RESID 78 (A): ----- 0.114 ----- ----- -0.243 ----- RESID 79 (A): ----- 0.084 ----- -1.030 -0.168 -0.162 RESID 80 (K): ----- 0.080 ----- -1.764 -0.585 0.035 RESID 81 (S): ----- ----- ----- ----- ----- 0.207 RESID 83 (S): ----- 0.144 ----- -0.490 0.199 ----- RESID 84 (W): ----- -0.180 ----- ----- -1.151 ----- RESID 85 (S): ----- -0.210 ----- ----- 0.118 ----- RESID 87 (P): ----- -0.107 ----- ----- -0.580 ----- RESID 88 (Q): ----- -0.174 ----- 0.385 -0.170 ----- RESID 89 (F): ----- 0.236 ----- ----- -0.065 ----- RESID 90 (E): ----- -0.122 ----- 0.064 -0.149 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 85 Average Difference: 0.059 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.906 ppm Count: 39 Average Difference: -0.358 +/- 0.844 ppm DATA CS_STAT_INFO CB RMS: 0.712 ppm Count: 71 Average Difference: -0.085 +/- 0.712 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 65 Average Difference: -0.132 +/- 0.488 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.414 4.414 4.173 0.241 RESID 3 (M): H 8.447 8.447 8.106 0.341 RESID 5 (K): HA 4.253 4.253 4.354 -0.101 RESID 5 (K): CA 55.810 55.810 56.086 -0.276 RESID 6 (A): HA 4.551 4.551 4.107 0.444 RESID 6 (A): CB 17.947 17.947 17.977 -0.030 RESID 6 (A): H 8.400 8.400 7.737 0.663 RESID 7 (P): HA 4.318 4.318 4.656 -0.338 RESID 7 (P): CB 31.974 31.974 32.891 -0.917 RESID 8 (E): HA 4.366 4.366 4.412 -0.046 RESID 8 (E): CB 30.764 30.764 31.177 -0.413 RESID 8 (E): H 8.738 8.738 8.862 -0.124 RESID 9 (S): HA 4.521 4.521 4.547 -0.026 RESID 9 (S): CB 65.043 65.043 64.172 0.871 RESID 9 (S): H 8.724 8.724 8.344 0.381 RESID 10 (A): HA 4.082 4.082 4.140 -0.058 RESID 10 (A): CB 18.166 18.166 18.553 -0.387 RESID 10 (A): H 8.547 8.547 8.992 -0.445 RESID 11 (T): HA 3.809 3.809 4.013 -0.204 RESID 11 (T): CA 66.711 66.711 65.881 0.830 RESID 11 (T): CB 68.400 68.400 68.342 0.058 RESID 11 (T): H 8.186 8.186 7.669 0.517 RESID 12 (E): HA 3.576 3.576 3.994 -0.418 RESID 12 (E): CA 60.604 60.604 58.966 1.638 RESID 12 (E): CB 29.805 29.805 29.105 0.700 RESID 12 (E): H 8.073 8.073 7.730 0.343 RESID 13 (K): HA 3.888 3.888 4.045 -0.157 RESID 13 (K): CA 60.352 60.352 59.575 0.777 RESID 13 (K): CB 32.257 32.257 32.147 0.110 RESID 13 (K): H 8.180 8.180 7.744 0.436 RESID 14 (V): HA 3.777 3.777 3.865 -0.088 RESID 14 (V): CA 66.089 66.089 65.175 0.914 RESID 14 (V): CB 31.861 31.861 31.118 0.743 RESID 14 (V): H 7.760 7.760 7.392 0.368 RESID 15 (L): HA 3.972 3.972 4.178 -0.206 RESID 15 (L): CB 42.097 42.097 41.416 0.681 RESID 15 (L): H 8.326 8.326 7.511 0.815 RESID 16 (C): HA 3.638 3.638 3.842 -0.204 RESID 16 (C): CA 65.055 65.055 62.773 2.282 RESID 16 (C): CB 26.610 26.610 26.230 0.380 RESID 16 (C): H 8.531 8.531 8.420 0.111 RESID 17 (A): HA 4.203 4.203 4.166 0.037 RESID 17 (A): CA 55.289 55.289 55.210 0.079 RESID 17 (A): CB 17.539 17.539 18.244 -0.705 RESID 17 (A): H 7.629 7.629 7.489 0.140 RESID 18 (L): HA 4.226 4.226 4.098 0.128 RESID 18 (L): CA 57.699 57.699 57.825 -0.126 RESID 18 (L): CB 42.382 42.382 40.740 1.642 RESID 18 (L): H 8.673 8.673 8.126 0.547 RESID 19 (Y): HA 3.976 3.976 4.228 -0.252 RESID 19 (Y): CB 39.575 39.575 37.203 2.372 RESID 19 (Y): H 9.180 9.180 8.869 0.311 RESID 20 (A): HA 3.885 3.885 3.978 -0.093 RESID 20 (A): CA 55.942 55.942 55.148 0.794 RESID 20 (A): CB 17.847 17.847 18.103 -0.256 RESID 20 (A): H 7.772 7.772 7.746 0.026 RESID 21 (E): HA 3.995 3.995 3.981 0.014 RESID 21 (E): CA 58.905 58.905 59.367 -0.462 RESID 21 (E): CB 30.342 30.342 29.797 0.545 RESID 22 (I): HA 3.917 3.917 3.883 0.034 RESID 22 (I): CA 61.642 61.642 64.273 -2.631 RESID 22 (I): CB 37.107 37.107 38.485 -1.378 RESID 22 (I): H 8.299 8.299 7.574 0.725 RESID 23 (L): HA 4.134 4.134 4.280 -0.146 RESID 23 (L): CA 55.302 55.302 55.102 0.200 RESID 23 (L): CB 42.218 42.218 42.552 -0.334 RESID 23 (L): H 8.477 8.477 7.764 0.713 RESID 24 (G): CA 46.801 46.801 45.610 1.191 RESID 24 (G): H 7.853 7.853 7.754 0.099 RESID 25 (V): HA 4.590 4.590 4.371 0.219 RESID 25 (V): CB 34.203 34.203 33.067 1.136 RESID 25 (V): H 7.349 7.349 7.470 -0.121 RESID 26 (E): HA 4.029 4.029 4.172 -0.143 RESID 26 (E): CA 58.870 58.870 58.114 0.756 RESID 26 (E): CB 30.613 30.613 29.971 0.642 RESID 26 (E): H 8.416 8.416 8.635 -0.219 RESID 27 (R): HA 4.464 4.464 4.442 0.022 RESID 27 (R): CB 32.007 32.007 32.140 -0.133 RESID 27 (R): H 7.729 7.729 7.736 -0.007 RESID 28 (V): HA 4.077 4.077 4.400 -0.323 RESID 28 (V): CA 61.719 61.719 60.873 0.846 RESID 28 (V): CB 34.774 34.774 35.208 -0.434 RESID 28 (V): H 8.344 8.344 8.447 -0.103 RESID 29 (G): H 9.223 9.223 9.322 -0.099 RESID 30 (V): HA 3.581 3.581 3.912 -0.331 RESID 30 (V): CA 64.307 64.307 64.275 0.032 RESID 30 (V): CB 31.617 31.617 31.817 -0.200 RESID 30 (V): H 8.155 8.155 8.397 -0.242 RESID 31 (D): HA 5.041 5.041 4.694 0.347 RESID 31 (D): CB 41.177 41.177 41.283 -0.106 RESID 31 (D): H 8.149 8.149 8.090 0.059 RESID 32 (D): HA 4.622 4.622 4.722 -0.100 RESID 32 (D): CB 41.799 41.799 41.260 0.539 RESID 32 (D): H 7.289 7.289 7.732 -0.443 RESID 33 (A): HA 4.093 4.093 4.551 -0.458 RESID 33 (A): CA 51.549 51.549 51.791 -0.242 RESID 33 (A): CB 19.554 19.554 19.966 -0.412 RESID 33 (A): H 8.885 8.885 8.674 0.211 RESID 34 (F): HA 3.956 3.956 4.079 -0.123 RESID 34 (F): CA 62.655 62.655 62.239 0.416 RESID 34 (F): CB 40.196 40.196 39.382 0.814 RESID 34 (F): H 8.409 8.409 8.388 0.021 RESID 36 (D): HA 4.494 4.494 4.500 -0.006 RESID 36 (D): CB 40.185 40.185 40.779 -0.594 RESID 37 (L): HA 4.347 4.347 4.170 0.177 RESID 37 (L): CB 43.535 43.535 42.352 1.183 RESID 37 (L): H 7.059 7.059 7.732 -0.673 RESID 38 (G): CA 44.575 44.575 44.485 0.090 RESID 38 (G): H 7.451 7.451 7.478 -0.027 RESID 39 (G): CA 46.469 46.469 43.865 2.604 RESID 39 (G): H 7.624 7.624 7.789 -0.165 RESID 40 (S): HA 4.936 4.936 4.758 0.178 RESID 40 (S): CB 66.690 66.690 64.632 2.058 RESID 40 (S): H 6.796 6.796 7.976 -1.180 RESID 42 (A): HA 4.194 4.194 4.113 0.081 RESID 42 (A): CB 18.306 18.306 18.082 0.224 RESID 43 (L): HA 4.163 4.163 4.079 0.084 RESID 43 (L): CB 41.833 41.833 41.539 0.294 RESID 44 (A): HA 3.612 3.612 3.500 0.112 RESID 44 (A): CA 54.838 54.838 54.934 -0.096 RESID 44 (A): CB 18.153 18.153 18.060 0.093 RESID 44 (A): H 8.864 8.864 8.165 0.699 RESID 45 (M): HA 4.200 4.200 4.008 0.192 RESID 45 (M): CA 58.019 58.019 59.390 -1.371 RESID 45 (M): CB 31.141 31.141 32.603 -1.462 RESID 45 (M): H 7.669 7.669 8.072 -0.403 RESID 46 (R): HA 4.187 4.187 4.115 0.072 RESID 46 (R): CB 29.748 29.748 29.392 0.356 RESID 46 (R): H 7.239 7.239 7.569 -0.330 RESID 47 (L): HA 3.914 3.914 3.995 -0.081 RESID 47 (L): CB 41.255 41.255 41.349 -0.094 RESID 47 (L): H 8.227 8.227 8.158 0.069 RESID 48 (I): HA 3.552 3.552 3.479 0.073 RESID 48 (I): CA 65.226 65.226 65.503 -0.277 RESID 48 (I): CB 37.672 37.672 37.273 0.399 RESID 48 (I): H 8.534 8.534 7.407 1.127 RESID 49 (A): HA 4.199 4.199 3.912 0.287 RESID 49 (A): CB 17.884 17.884 18.268 -0.384 RESID 49 (A): H 7.620 7.620 7.506 0.114 RESID 50 (R): HA 4.240 4.240 4.152 0.088 RESID 50 (R): H 7.973 7.973 7.824 0.149 RESID 51 (I): HA 3.368 3.368 3.715 -0.347 RESID 51 (I): CA 66.422 66.422 65.439 0.983 RESID 51 (I): CB 37.825 37.825 37.483 0.342 RESID 51 (I): H 8.862 8.862 8.439 0.423 RESID 52 (R): HA 4.061 4.061 4.152 -0.091 RESID 52 (R): CA 59.614 59.614 58.828 0.786 RESID 52 (R): CB 29.519 29.519 29.602 -0.083 RESID 52 (R): H 7.861 7.861 8.029 -0.168 RESID 53 (E): HA 3.969 3.969 4.107 -0.138 RESID 53 (E): CA 59.311 59.311 58.856 0.455 RESID 53 (E): CB 30.277 30.277 29.614 0.663 RESID 53 (E): H 7.847 7.847 7.609 0.238 RESID 54 (E): HA 4.338 4.338 4.202 0.136 RESID 54 (E): CB 30.642 30.642 30.420 0.222 RESID 54 (E): H 8.514 8.514 7.836 0.678 RESID 55 (L): HA 4.680 4.680 4.596 0.084 RESID 55 (L): CB 43.328 43.328 43.159 0.169 RESID 55 (L): H 8.658 8.658 8.339 0.319 RESID 56 (G): CA 46.596 46.596 45.446 1.150 RESID 56 (G): H 7.693 7.693 7.641 0.052 RESID 57 (V): HA 4.417 4.417 4.457 -0.040 RESID 57 (V): CB 35.473 35.473 34.421 1.052 RESID 57 (V): H 6.534 6.534 7.495 -0.961 RESID 58 (D): HA 4.675 4.675 4.782 -0.107 RESID 58 (D): CB 41.821 41.821 42.306 -0.485 RESID 58 (D): H 8.555 8.555 8.437 0.118 RESID 59 (L): HA 4.537 4.537 4.801 -0.264 RESID 59 (L): CB 44.310 44.310 44.818 -0.508 RESID 59 (L): H 8.395 8.395 8.196 0.199 RESID 60 (P): HA 4.418 4.418 4.688 -0.270 RESID 60 (P): CB 32.391 32.391 33.303 -0.912 RESID 61 (I): HA 3.635 3.635 3.821 -0.186 RESID 61 (I): CB 37.572 37.572 38.388 -0.816 RESID 61 (I): H 8.748 8.748 8.683 0.065 RESID 62 (R): HA 3.995 3.995 4.158 -0.163 RESID 62 (R): CB 29.519 29.519 29.014 0.505 RESID 62 (R): H 8.419 8.419 8.560 -0.141 RESID 63 (Q): HA 4.027 4.027 4.206 -0.179 RESID 63 (Q): CB 28.519 28.519 27.828 0.690 RESID 63 (Q): H 7.443 7.443 7.684 -0.241 RESID 64 (L): HA 3.834 3.834 4.036 -0.202 RESID 64 (L): CB 40.786 40.786 41.831 -1.045 RESID 64 (L): H 7.261 7.261 7.489 -0.228 RESID 65 (F): CB 38.158 38.158 39.287 -1.129 RESID 65 (F): H 7.405 7.405 8.061 -0.656 RESID 66 (S): HA 4.368 4.368 4.588 -0.220 RESID 66 (S): CB 63.456 63.456 64.583 -1.127 RESID 67 (S): HA 4.801 4.801 4.878 -0.077 RESID 67 (S): CB 64.236 64.236 63.564 0.672 RESID 67 (S): H 7.679 7.679 7.593 0.086 RESID 68 (P): HA 4.982 4.982 4.778 0.204 RESID 68 (P): CB 32.626 32.626 32.201 0.425 RESID 69 (T): HA 5.519 5.519 5.184 0.335 RESID 69 (T): CA 58.316 58.316 59.014 -0.697 RESID 69 (T): H 8.253 8.253 7.494 0.759 RESID 70 (P): HA 3.787 3.787 3.793 -0.006 RESID 70 (P): CA 65.995 65.995 65.461 0.534 RESID 70 (P): CB 32.865 32.865 31.242 1.623 RESID 71 (A): HA 4.122 4.122 4.035 0.087 RESID 71 (A): CA 55.368 55.368 54.536 0.832 RESID 71 (A): CB 18.613 18.613 18.411 0.202 RESID 71 (A): H 8.775 8.775 7.942 0.833 RESID 72 (G): H 8.186 8.186 7.540 0.645 RESID 73 (V): HA 3.565 3.565 3.611 -0.046 RESID 73 (V): CA 66.671 66.671 65.829 0.842 RESID 73 (V): CB 31.440 31.440 31.499 -0.059 RESID 73 (V): H 9.142 9.142 7.846 1.296 RESID 74 (A): HA 3.772 3.772 3.960 -0.188 RESID 74 (A): CA 55.788 55.788 55.216 0.572 RESID 74 (A): CB 18.080 18.080 18.195 -0.115 RESID 74 (A): H 8.659 8.659 7.706 0.953 RESID 75 (R): HA 4.043 4.043 4.053 -0.010 RESID 75 (R): CA 59.563 59.563 58.758 0.805 RESID 75 (R): CB 30.311 30.311 29.777 0.534 RESID 75 (R): H 7.694 7.694 7.705 -0.011 RESID 76 (A): HA 4.153 4.153 4.188 -0.035 RESID 76 (A): CA 54.796 54.796 54.642 0.154 RESID 76 (A): CB 17.493 17.493 18.335 -0.842 RESID 76 (A): H 7.877 7.877 8.199 -0.322 RESID 77 (L): HA 3.974 3.974 4.035 -0.061 RESID 77 (L): H 8.484 8.484 7.599 0.885 RESID 78 (A): HA 4.192 4.192 3.928 0.264 RESID 78 (A): CB 18.191 18.191 18.049 0.142 RESID 79 (A): HA 4.193 4.193 4.107 0.086 RESID 79 (A): CA 53.313 53.313 54.550 -1.237 RESID 79 (A): CB 18.379 18.379 18.496 -0.117 RESID 79 (A): H 7.624 7.624 7.671 -0.047 RESID 80 (K): HA 4.241 4.241 4.105 0.136 RESID 80 (K): CA 56.363 56.363 58.428 -2.066 RESID 80 (K): CB 32.340 32.340 32.275 0.065 RESID 80 (K): H 7.759 7.759 7.722 0.037 RESID 81 (S): H 7.888 7.888 8.272 -0.384 RESID 83 (S): HA 4.323 4.323 4.601 -0.278 RESID 83 (S): CA 58.644 58.644 56.658 1.986 RESID 83 (S): CB 63.434 63.434 64.169 -0.735 RESID 84 (W): HA 4.645 4.645 4.319 0.326 RESID 84 (W): CB 29.473 29.473 29.827 -0.354 RESID 85 (S): HA 4.314 4.314 4.069 0.245 RESID 85 (S): CB 63.726 63.726 63.334 0.392 RESID 87 (P): HA 4.323 4.323 4.383 -0.060 RESID 87 (P): CB 31.915 31.915 32.119 -0.204 RESID 88 (Q): HA 4.242 4.242 4.285 -0.043 RESID 88 (Q): CA 55.771 55.771 54.664 1.107 RESID 88 (Q): CB 29.293 29.293 30.326 -1.032 RESID 89 (F): HA 4.650 4.650 4.148 0.502 RESID 89 (F): CB 39.577 39.577 37.213 2.364 RESID 90 (E): HA 4.241 4.241 4.370 -0.129 RESID 90 (E): CA 56.363 56.363 56.766 -0.403 RESID 90 (E): CB 30.354 30.354 30.726 -0.372 N HA C CA CB H RESID 5 (K): ----- -0.101 ----- -0.276 ----- ----- RESID 6 (A): ----- 0.444 ----- ----- -0.030 0.663 RESID 7 (P): ----- -0.338 ----- ----- -0.917 ----- RESID 8 (E): ----- -0.046 ----- ----- -0.413 -0.124 RESID 9 (S): ----- -0.026 ----- ----- 0.871 0.381 RESID 10 (A): ----- -0.058 ----- ----- -0.387 -0.445 RESID 11 (T): ----- -0.204 ----- 0.830 0.058 0.517 RESID 12 (E): ----- -0.418 ----- 1.638 0.700 0.343 RESID 13 (K): ----- -0.157 ----- 0.777 0.110 0.436 RESID 14 (V): ----- -0.088 ----- 0.914 0.743 0.368 RESID 15 (L): ----- -0.206 ----- ----- 0.681 0.815 RESID 16 (C): ----- -0.204 ----- 2.282 0.380 0.111 RESID 17 (A): ----- 0.037 ----- 0.079 -0.705 0.140 RESID 18 (L): ----- 0.128 ----- -0.126 1.642 0.547 RESID 19 (Y): ----- -0.252 ----- ----- 2.372 0.311 RESID 20 (A): ----- -0.093 ----- 0.794 -0.256 0.026 RESID 21 (E): ----- 0.014 ----- -0.462 0.545 ----- RESID 22 (I): ----- 0.034 ----- -2.631 -1.378 0.725 RESID 23 (L): ----- -0.146 ----- 0.200 -0.334 0.713 RESID 24 (G): ----- ----- ----- 1.191 ----- 0.099 RESID 25 (V): ----- 0.219 ----- ----- 1.136 -0.121 RESID 26 (E): ----- -0.143 ----- 0.756 0.642 -0.219 RESID 27 (R): ----- 0.022 ----- ----- -0.133 -0.007 RESID 28 (V): ----- -0.323 ----- 0.846 -0.434 -0.103 RESID 29 (G): ----- ----- ----- ----- ----- -0.099 RESID 30 (V): ----- -0.331 ----- 0.032 -0.200 -0.242 RESID 31 (D): ----- 0.347 ----- ----- -0.106 0.059 RESID 32 (D): ----- -0.100 ----- ----- 0.539 -0.443 RESID 33 (A): ----- -0.458 ----- -0.242 -0.412 0.211 RESID 34 (F): ----- -0.123 ----- 0.416 0.814 0.021 RESID 36 (D): ----- -0.006 ----- ----- -0.594 ----- RESID 37 (L): ----- 0.177 ----- ----- 1.183 -0.673 RESID 38 (G): ----- ----- ----- 0.090 ----- -0.027 RESID 39 (G): ----- ----- ----- 2.604 ----- -0.165 RESID 40 (S): ----- 0.178 ----- ----- 2.058 -1.180 RESID 42 (A): ----- 0.081 ----- ----- 0.224 ----- RESID 43 (L): ----- 0.084 ----- ----- 0.294 ----- RESID 44 (A): ----- 0.112 ----- -0.096 0.093 0.699 RESID 45 (M): ----- 0.192 ----- -1.371 -1.462 -0.403 RESID 46 (R): ----- 0.072 ----- ----- 0.356 -0.330 RESID 47 (L): ----- -0.081 ----- ----- -0.094 0.069 RESID 48 (I): ----- 0.073 ----- -0.277 0.399 1.127 RESID 49 (A): ----- 0.287 ----- ----- -0.384 0.114 RESID 50 (R): ----- 0.088 ----- ----- ----- 0.149 RESID 51 (I): ----- -0.347 ----- 0.983 0.342 0.423 RESID 52 (R): ----- -0.091 ----- 0.786 -0.083 -0.168 RESID 53 (E): ----- -0.138 ----- 0.455 0.663 0.238 RESID 54 (E): ----- 0.136 ----- ----- 0.222 0.678 RESID 55 (L): ----- 0.084 ----- ----- 0.169 0.319 RESID 56 (G): ----- ----- ----- 1.150 ----- 0.052 RESID 57 (V): ----- -0.040 ----- ----- 1.052 -0.961 RESID 58 (D): ----- -0.107 ----- ----- -0.485 0.118 RESID 59 (L): ----- -0.264 ----- ----- -0.508 0.199 RESID 60 (P): ----- -0.270 ----- ----- -0.912 ----- RESID 61 (I): ----- -0.186 ----- ----- -0.816 0.065 RESID 62 (R): ----- -0.163 ----- ----- 0.505 -0.141 RESID 63 (Q): ----- -0.179 ----- ----- 0.690 -0.241 RESID 64 (L): ----- -0.202 ----- ----- -1.045 -0.228 RESID 65 (F): ----- ----- ----- ----- -1.129 -0.656 RESID 66 (S): ----- -0.220 ----- ----- -1.127 ----- RESID 67 (S): ----- -0.077 ----- ----- 0.672 0.086 RESID 68 (P): ----- 0.204 ----- ----- 0.425 ----- RESID 69 (T): ----- 0.335 ----- -0.697 ----- 0.759 RESID 70 (P): ----- -0.006 ----- 0.534 1.623 ----- RESID 71 (A): ----- 0.087 ----- 0.832 0.202 0.833 RESID 72 (G): ----- ----- ----- ----- ----- 0.645 RESID 73 (V): ----- -0.046 ----- 0.842 -0.059 1.296 RESID 74 (A): ----- -0.188 ----- 0.572 -0.115 0.953 RESID 75 (R): ----- -0.010 ----- 0.805 0.534 -0.011 RESID 76 (A): ----- -0.035 ----- 0.154 -0.842 -0.322 RESID 77 (L): ----- -0.061 ----- ----- ----- 0.885 RESID 78 (A): ----- 0.264 ----- ----- 0.142 ----- RESID 79 (A): ----- 0.086 ----- -1.237 -0.117 -0.047 RESID 80 (K): ----- 0.136 ----- -2.066 0.065 0.037 RESID 81 (S): ----- ----- ----- ----- ----- -0.384 RESID 83 (S): ----- -0.278 ----- 1.986 -0.735 ----- RESID 84 (W): ----- 0.326 ----- ----- -0.354 ----- RESID 85 (S): ----- 0.245 ----- ----- 0.392 ----- RESID 87 (P): ----- -0.060 ----- ----- -0.204 ----- RESID 88 (Q): ----- -0.043 ----- 1.107 -1.032 ----- RESID 89 (F): ----- 0.502 ----- ----- 2.364 ----- RESID 90 (E): ----- -0.129 ----- -0.403 -0.372 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 85 Average Difference: 0.021 +/- 0.262 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: 1.098 ppm Count: 39 Average Difference: -0.353 +/- 1.053 ppm DATA CS_STAT_INFO CB RMS: 0.811 ppm Count: 71 Average Difference: -0.109 +/- 0.809 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 65 Average Difference: -0.136 +/- 0.477 ppm