For BMRB entry 19800: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 20 (D): N 121.855 121.855 119.716 2.139 RESID 20 (D): HA 4.824 4.824 4.949 -0.125 RESID 20 (D): C 176.378 176.378 175.357 1.021 RESID 20 (D): CA 54.063 54.063 53.061 1.002 RESID 20 (D): CB 41.753 41.753 41.727 0.026 RESID 21 (K): N 121.556 121.556 123.147 -1.591 RESID 21 (K): HA 4.493 4.493 4.647 -0.154 RESID 21 (K): C 175.887 175.887 175.630 0.257 RESID 21 (K): CA 54.395 54.395 54.615 -0.220 RESID 21 (K): CB 35.006 35.006 36.090 -1.084 RESID 22 (D): N 123.097 123.097 122.061 1.036 RESID 22 (D): HA 4.558 4.558 4.583 -0.025 RESID 22 (D): C 175.402 175.402 175.615 -0.213 RESID 22 (D): CA 55.514 55.514 54.525 0.989 RESID 22 (D): CB 40.854 40.854 40.071 0.784 RESID 23 (L): N 126.265 126.265 124.935 1.330 RESID 23 (L): HA 4.680 4.680 4.426 0.254 RESID 23 (L): C 176.338 176.338 175.451 0.887 RESID 23 (L): CA 56.204 56.204 55.653 0.551 RESID 23 (L): CB 45.211 45.211 43.531 1.680 RESID 24 (L): N 114.484 114.484 116.234 -1.750 RESID 24 (L): HA 4.789 4.789 4.618 0.171 RESID 24 (L): C 174.976 174.976 174.888 0.088 RESID 24 (L): CA 53.674 53.674 53.757 -0.083 RESID 24 (L): CB 49.345 49.345 45.331 4.014 RESID 25 (K): N 118.529 118.529 119.618 -1.089 RESID 25 (K): HA 4.994 4.994 4.724 0.270 RESID 25 (K): C 176.242 176.242 176.751 -0.509 RESID 25 (K): CA 55.210 55.210 55.043 0.167 RESID 25 (K): CB 35.992 35.992 33.718 2.274 RESID 26 (G): N 107.756 107.756 112.497 -4.741 RESID 26 (G): C 176.034 176.034 174.253 1.781 RESID 26 (G): CA 46.394 46.394 46.126 0.268 RESID 27 (L): N 120.147 120.147 120.958 -0.811 RESID 27 (L): HA 4.601 4.601 4.433 0.168 RESID 27 (L): C 179.874 179.874 176.635 3.239 RESID 27 (L): CA 54.325 54.325 54.623 -0.298 RESID 27 (L): CB 43.622 43.622 41.850 1.772 RESID 28 (D): N 119.966 119.966 124.222 -4.256 RESID 28 (D): HA 5.096 5.096 4.878 0.218 RESID 28 (D): C 177.406 177.406 176.944 0.462 RESID 28 (D): CA 52.835 52.835 54.185 -1.350 RESID 28 (D): CB 41.180 41.180 43.377 -2.197 RESID 29 (Q): N 118.219 118.219 119.371 -1.152 RESID 29 (Q): HA 2.969 2.969 3.838 -0.869 RESID 29 (Q): C 178.379 178.379 177.844 0.535 RESID 29 (Q): CA 59.978 59.978 59.150 0.828 RESID 29 (Q): CB 28.897 28.897 28.692 0.205 RESID 30 (E): N 118.429 118.429 117.712 0.717 RESID 30 (E): HA 3.986 3.986 4.075 -0.089 RESID 30 (E): C 182.812 182.812 178.817 3.995 RESID 30 (E): CA 59.730 59.730 58.897 0.833 RESID 30 (E): CB 28.936 28.936 29.062 -0.126 RESID 31 (Q): N 120.672 120.672 117.635 3.037 RESID 31 (Q): HA 4.068 4.068 4.328 -0.260 RESID 31 (Q): C 180.864 180.864 178.351 2.513 RESID 31 (Q): CA 58.612 58.612 57.248 1.364 RESID 31 (Q): CB 29.844 29.844 28.993 0.851 RESID 32 (A): N 120.200 120.200 123.716 -3.516 RESID 32 (A): HA 3.771 3.771 3.991 -0.220 RESID 32 (A): C 180.339 180.339 178.359 1.980 RESID 32 (A): CA 55.122 55.122 54.783 0.339 RESID 32 (A): CB 17.289 17.289 18.056 -0.767 RESID 33 (N): N 115.507 115.507 116.145 -0.638 RESID 33 (N): HA 4.292 4.292 4.292 0.000 RESID 33 (N): C 180.713 180.713 177.004 3.709 RESID 33 (N): CA 55.479 55.479 56.184 -0.706 RESID 33 (N): CB 37.104 37.104 38.473 -1.369 RESID 34 (E): N 122.826 122.826 119.513 3.313 RESID 34 (E): HA 4.083 4.083 3.962 0.121 RESID 34 (E): C 180.367 180.367 178.652 1.715 RESID 34 (E): CA 59.486 59.486 59.107 0.379 RESID 34 (E): CB 29.370 29.370 29.168 0.202 RESID 35 (V): N 119.909 119.909 119.665 0.244 RESID 35 (V): HA 3.373 3.373 3.607 -0.234 RESID 35 (V): C 179.502 179.502 178.190 1.312 RESID 35 (V): CA 66.809 66.809 66.065 0.744 RESID 35 (V): CB 31.000 31.000 31.688 -0.688 RESID 36 (I): N 118.626 118.626 120.198 -1.572 RESID 36 (I): HA 3.514 3.514 3.687 -0.173 RESID 36 (I): C 180.436 180.436 176.854 3.582 RESID 36 (I): CA 64.355 64.355 63.474 0.881 RESID 36 (I): CB 36.534 36.534 37.564 -1.030 RESID 37 (A): N 122.361 122.361 123.151 -0.790 RESID 37 (A): HA 4.145 4.145 3.971 0.174 RESID 37 (A): C 183.902 183.902 179.187 4.715 RESID 37 (A): CA 55.433 55.433 55.395 0.038 RESID 37 (A): CB 17.807 17.807 17.986 -0.179 RESID 38 (V): N 120.987 120.987 119.087 1.900 RESID 38 (V): HA 3.630 3.630 3.670 -0.040 RESID 38 (V): C 180.529 180.529 177.785 2.744 RESID 38 (V): CA 66.453 66.453 65.527 0.926 RESID 38 (V): CB 31.763 31.763 31.928 -0.165 RESID 39 (L): N 119.408 119.408 119.279 0.129 RESID 39 (L): HA 3.929 3.929 4.132 -0.203 RESID 39 (L): C 183.063 183.063 179.469 3.594 RESID 39 (L): CA 58.544 58.544 57.891 0.653 RESID 39 (L): CB 39.409 39.409 40.798 -1.389 RESID 40 (Q): N 121.514 121.514 119.821 1.693 RESID 40 (Q): HA 3.928 3.928 4.053 -0.125 RESID 40 (Q): C 183.366 183.366 178.885 4.481 RESID 40 (Q): CA 59.324 59.324 58.539 0.785 RESID 40 (Q): CB 28.254 28.254 28.685 -0.431 RESID 41 (M): N 119.672 119.672 119.526 0.146 RESID 41 (M): HA 4.032 4.032 4.088 -0.056 RESID 41 (M): C 177.125 177.125 176.860 0.265 RESID 41 (M): CA 57.763 57.763 57.371 0.392 RESID 41 (M): CB 31.579 31.579 32.419 -0.840 RESID 42 (H): N 115.329 115.329 113.518 1.811 RESID 42 (H): HA 4.371 4.371 4.524 -0.153 RESID 42 (H): C 171.216 171.216 174.340 -3.124 RESID 42 (H): CA 54.601 54.601 56.008 -1.407 RESID 42 (H): CB 27.399 27.399 29.538 -2.139 RESID 43 (N): N 112.995 112.995 117.176 -4.181 RESID 43 (N): HA 4.293 4.293 4.346 -0.053 RESID 43 (N): C 173.011 173.011 173.990 -0.979 RESID 43 (N): CA 54.571 54.571 54.117 0.454 RESID 43 (N): CB 36.981 36.981 37.251 -0.270 RESID 44 (I): N 120.077 120.077 118.855 1.222 RESID 44 (I): HA 4.225 4.225 4.463 -0.238 RESID 44 (I): C 174.630 174.630 174.731 -0.101 RESID 44 (I): CA 60.469 60.469 59.565 0.904 RESID 44 (I): CB 39.933 39.933 41.409 -1.476 RESID 45 (E): N 129.083 129.083 128.206 0.877 RESID 45 (E): HA 4.144 4.144 4.196 -0.052 RESID 45 (E): C 174.368 174.368 174.984 -0.616 RESID 45 (E): CA 56.121 56.121 56.760 -0.639 RESID 45 (E): CB 29.979 29.979 29.255 0.724 RESID 46 (A): N 127.014 127.014 129.553 -2.539 RESID 46 (A): HA 5.087 5.087 4.949 0.138 RESID 46 (A): C 175.515 175.515 176.208 -0.693 RESID 46 (A): CA 50.426 50.426 50.655 -0.229 RESID 46 (A): CB 23.581 23.581 20.512 3.069 RESID 47 (N): N 117.293 117.293 123.433 -6.140 RESID 47 (N): HA 5.059 5.059 4.962 0.097 RESID 47 (N): C 172.618 172.618 174.202 -1.584 RESID 47 (N): CA 51.733 51.733 52.571 -0.838 RESID 47 (N): CB 41.163 41.163 42.318 -1.155 RESID 48 (K): N 121.209 121.209 126.257 -5.048 RESID 48 (K): HA 5.302 5.302 4.863 0.439 RESID 48 (K): C 175.186 175.186 176.132 -0.946 RESID 48 (K): CA 54.377 54.377 56.045 -1.668 RESID 48 (K): CB 34.817 34.817 33.267 1.550 RESID 49 (I): N 127.508 127.508 123.763 3.745 RESID 49 (I): HA 4.335 4.335 4.711 -0.376 RESID 49 (I): C 175.247 175.247 174.288 0.959 RESID 49 (I): CA 59.683 59.683 59.818 -0.135 RESID 49 (I): CB 39.941 39.941 40.380 -0.439 RESID 50 (D): N 127.775 127.775 124.347 3.428 RESID 50 (D): HA 3.854 3.854 5.756 -1.902 RESID 50 (D): C 177.327 177.327 175.597 1.730 RESID 50 (D): CA 53.639 53.639 52.529 1.110 RESID 50 (D): CB 40.857 40.857 43.067 -2.210 RESID 51 (S): N 123.948 123.948 116.637 7.311 RESID 51 (S): HA 4.660 4.660 4.652 0.008 RESID 51 (S): C 177.258 177.258 175.357 1.901 RESID 51 (S): CA 57.111 57.111 57.273 -0.162 RESID 51 (S): CB 63.271 63.271 65.336 -2.065 RESID 52 (G): N 112.626 112.626 110.732 1.894 RESID 52 (G): C 178.261 178.261 174.699 3.562 RESID 52 (G): CA 46.450 46.450 46.688 -0.238 RESID 53 (K): HA 4.119 4.119 4.280 -0.161 RESID 53 (K): C 178.526 178.526 177.052 1.474 RESID 53 (K): CA 58.349 58.349 56.853 1.496 RESID 53 (K): CB 32.038 32.038 32.383 -0.345 RESID 54 (L): N 117.133 117.133 118.368 -1.235 RESID 54 (L): HA 4.309 4.309 4.549 -0.240 RESID 54 (L): C 178.832 178.832 177.000 1.832 RESID 54 (L): CA 54.958 54.958 55.306 -0.347 RESID 54 (L): CB 41.155 41.155 43.502 -2.347 RESID 55 (G): N 106.946 106.946 106.549 0.397 RESID 55 (G): C 172.511 172.511 172.514 -0.003 RESID 55 (G): CA 44.519 44.519 45.745 -1.226 RESID 56 (Y): N 119.500 119.500 123.586 -4.086 RESID 56 (Y): HA 5.267 5.267 5.455 -0.188 RESID 56 (Y): C 177.412 177.412 174.603 2.809 RESID 56 (Y): CA 57.986 57.986 56.852 1.134 RESID 56 (Y): CB 40.838 40.838 41.323 -0.485 RESID 57 (S): N 114.460 114.460 115.124 -0.664 RESID 57 (S): HA 5.386 5.386 4.875 0.511 RESID 57 (S): C 171.818 171.818 172.620 -0.802 RESID 57 (S): CA 55.817 55.817 56.984 -1.167 RESID 57 (S): CB 65.566 65.566 67.004 -1.438 RESID 58 (I): N 121.240 121.240 121.279 -0.039 RESID 58 (I): HA 5.538 5.538 5.078 0.460 RESID 58 (I): C 176.822 176.822 176.091 0.731 RESID 58 (I): CA 57.040 57.040 59.283 -2.243 RESID 58 (I): CB 39.157 39.157 39.730 -0.573 RESID 59 (T): N 118.505 118.505 122.522 -4.017 RESID 59 (T): HA 5.435 5.435 4.791 0.644 RESID 59 (T): C 172.703 172.703 172.802 -0.099 RESID 59 (T): CA 58.889 58.889 59.798 -0.909 RESID 59 (T): CB 71.574 71.574 70.553 1.021 RESID 60 (V): N 111.299 111.299 117.906 -6.607 RESID 60 (V): HA 4.787 4.787 5.409 -0.622 RESID 60 (V): C 173.802 173.802 174.835 -1.033 RESID 60 (V): CA 58.594 58.594 57.869 0.725 RESID 60 (V): CB 36.560 36.560 35.796 0.764 RESID 61 (A): N 125.688 125.688 121.799 3.889 RESID 61 (A): HA 4.678 4.678 4.198 0.480 RESID 61 (A): C 182.244 182.244 178.790 3.454 RESID 61 (A): CA 52.304 52.304 53.005 -0.701 RESID 61 (A): CB 19.742 19.742 19.007 0.735 RESID 62 (E): N 122.612 122.612 123.755 -1.143 RESID 62 (E): HA 3.970 3.970 4.103 -0.133 RESID 62 (E): C 175.922 175.922 176.824 -0.902 RESID 62 (E): CA 62.328 62.328 60.907 1.421 RESID 62 (E): CB 27.421 27.421 28.674 -1.253 RESID 63 (P): HA 4.486 4.486 4.345 0.141 RESID 63 (P): C 178.721 178.721 177.683 1.038 RESID 63 (P): CA 65.517 65.517 64.631 0.886 RESID 63 (P): CB 31.124 31.124 31.452 -0.328 RESID 64 (D): N 115.002 115.002 118.342 -3.340 RESID 64 (D): HA 4.994 4.994 4.690 0.304 RESID 64 (D): C 176.565 176.565 176.745 -0.180 RESID 64 (D): CA 54.701 54.701 54.620 0.081 RESID 64 (D): CB 43.082 43.082 40.511 2.571 RESID 65 (F): N 122.010 122.010 122.077 -0.067 RESID 65 (F): HA 3.926 3.926 4.058 -0.132 RESID 65 (F): C 175.918 175.918 176.721 -0.803 RESID 65 (F): CA 63.611 63.611 61.796 1.815 RESID 65 (F): CB 40.354 40.354 39.266 1.088 RESID 66 (T): N 112.195 112.195 114.114 -1.919 RESID 66 (T): HA 3.660 3.660 3.766 -0.106 RESID 66 (T): C 178.106 178.106 176.108 1.998 RESID 66 (T): CA 66.742 66.742 65.705 1.037 RESID 66 (T): CB 68.412 68.412 68.587 -0.175 RESID 67 (A): N 124.955 124.955 122.919 2.036 RESID 67 (A): HA 4.044 4.044 3.657 0.387 RESID 67 (A): C 180.268 180.268 178.708 1.560 RESID 67 (A): CA 54.618 54.618 54.521 0.097 RESID 67 (A): CB 18.408 18.408 17.913 0.495 RESID 68 (A): N 119.593 119.593 121.557 -1.964 RESID 68 (A): HA 3.966 3.966 3.886 0.080 RESID 68 (A): C 181.033 181.033 179.302 1.731 RESID 68 (A): CA 55.623 55.623 55.141 0.482 RESID 68 (A): CB 19.802 19.802 18.294 1.508 RESID 69 (V): N 115.582 115.582 117.081 -1.499 RESID 69 (V): HA 3.257 3.257 3.556 -0.299 RESID 69 (V): C 179.000 179.000 177.962 1.038 RESID 69 (V): CA 66.077 66.077 65.736 0.341 RESID 69 (V): CB 31.684 31.684 30.725 0.959 RESID 70 (Y): N 118.722 118.722 120.711 -1.989 RESID 70 (Y): HA 3.805 3.805 4.039 -0.234 RESID 70 (Y): C 180.084 180.084 178.261 1.823 RESID 70 (Y): CA 61.459 61.459 61.308 0.151 RESID 70 (Y): CB 37.712 37.712 37.967 -0.255 RESID 71 (W): N 117.180 117.180 118.802 -1.622 RESID 71 (W): HA 4.482 4.482 4.295 0.187 RESID 71 (W): C 180.643 180.643 178.761 1.882 RESID 71 (W): CA 58.833 58.833 58.830 0.003 RESID 71 (W): CB 30.133 30.133 29.715 0.418 RESID 72 (I): N 113.422 113.422 117.858 -4.436 RESID 72 (I): HA 4.452 4.452 4.037 0.415 RESID 72 (I): C 178.490 178.490 177.647 0.843 RESID 72 (I): CA 61.563 61.563 61.338 0.225 RESID 72 (I): CB 37.491 37.491 36.378 1.113 RESID 73 (K): N 120.911 120.911 119.983 0.928 RESID 73 (K): HA 4.177 4.177 4.175 0.002 RESID 73 (K): C 179.460 179.460 178.668 0.792 RESID 73 (K): CA 58.310 58.310 58.578 -0.268 RESID 73 (K): CB 32.247 32.247 31.709 0.539 RESID 74 (T): N 110.017 110.017 113.475 -3.458 RESID 74 (T): HA 4.140 4.140 4.300 -0.160 RESID 74 (T): C 174.574 174.574 174.835 -0.261 RESID 74 (T): CA 63.019 63.019 63.222 -0.203 RESID 74 (T): CB 69.394 69.394 69.108 0.286 RESID 75 (Y): N 122.005 122.005 121.568 0.437 RESID 75 (Y): HA 4.468 4.468 4.653 -0.185 RESID 75 (Y): C 174.634 174.634 175.194 -0.560 RESID 75 (Y): CA 58.964 58.964 57.124 1.840 RESID 75 (Y): CB 38.945 38.945 39.793 -0.848 N HA C CA CB H RESID 21 (K): -1.591 -0.154 0.257 -0.220 -1.084 ----- RESID 22 (D): 1.036 -0.025 -0.213 0.989 0.784 ----- RESID 23 (L): 1.330 0.254 0.887 0.551 1.680 ----- RESID 24 (L): -1.750 0.171 0.088 -0.083 4.014 ----- RESID 25 (K): -1.089 0.270 -0.509 0.167 2.274 ----- RESID 26 (G): -4.741 ----- 1.781 0.268 ----- ----- RESID 27 (L): -0.811 0.168 3.239 -0.298 1.772 ----- RESID 28 (D): -4.256 0.218 0.462 -1.350 -2.197 ----- RESID 29 (Q): -1.152 -0.869 0.535 0.828 0.205 ----- RESID 30 (E): 0.717 -0.089 3.995 0.833 -0.126 ----- RESID 31 (Q): 3.037 -0.260 2.513 1.364 0.851 ----- RESID 32 (A): -3.516 -0.220 1.980 0.339 -0.767 ----- RESID 33 (N): -0.638 0.000 3.709 -0.706 -1.369 ----- RESID 34 (E): 3.313 0.121 1.715 0.379 0.202 ----- RESID 35 (V): 0.244 -0.234 1.312 0.744 -0.688 ----- RESID 36 (I): -1.572 -0.173 3.582 0.881 -1.030 ----- RESID 37 (A): -0.790 0.174 4.715 0.038 -0.179 ----- RESID 38 (V): 1.900 -0.040 2.744 0.926 -0.165 ----- RESID 39 (L): 0.129 -0.203 3.594 0.653 -1.389 ----- RESID 40 (Q): 1.693 -0.125 4.481 0.785 -0.431 ----- RESID 41 (M): 0.146 -0.056 0.265 0.392 -0.840 ----- RESID 42 (H): 1.811 -0.153 -3.124 -1.407 -2.139 ----- RESID 43 (N): -4.181 -0.053 -0.979 0.454 -0.270 ----- RESID 44 (I): 1.222 -0.238 -0.101 0.904 -1.476 ----- RESID 45 (E): 0.877 -0.052 -0.616 -0.639 0.724 ----- RESID 46 (A): -2.539 0.138 -0.693 -0.229 3.069 ----- RESID 47 (N): -6.140 0.097 -1.584 -0.838 -1.155 ----- RESID 48 (K): -5.048 0.439 -0.946 -1.668 1.550 ----- RESID 49 (I): 3.745 -0.376 0.959 -0.135 -0.439 ----- RESID 50 (D): 3.428 -1.902 1.730 1.110 -2.210 ----- RESID 51 (S): 7.311 0.008 1.901 -0.162 -2.065 ----- RESID 52 (G): 1.894 ----- 3.562 -0.238 ----- ----- RESID 53 (K): ----- -0.161 1.474 1.496 -0.345 ----- RESID 54 (L): -1.235 -0.240 1.832 -0.347 -2.347 ----- RESID 55 (G): 0.397 ----- -0.003 -1.226 ----- ----- RESID 56 (Y): -4.086 -0.188 2.809 1.134 -0.485 ----- RESID 57 (S): -0.664 0.511 -0.802 -1.167 -1.438 ----- RESID 58 (I): -0.039 0.460 0.731 -2.243 -0.573 ----- RESID 59 (T): -4.017 0.644 -0.099 -0.909 1.021 ----- RESID 60 (V): -6.607 -0.622 -1.033 0.725 0.764 ----- RESID 61 (A): 3.889 0.480 3.454 -0.701 0.735 ----- RESID 62 (E): -1.143 -0.133 -0.902 1.421 -1.253 ----- RESID 63 (P): ----- 0.141 1.038 0.886 -0.328 ----- RESID 64 (D): -3.340 0.304 -0.180 0.081 2.571 ----- RESID 65 (F): -0.067 -0.132 -0.803 1.815 1.088 ----- RESID 66 (T): -1.919 -0.106 1.998 1.037 -0.175 ----- RESID 67 (A): 2.036 0.387 1.560 0.097 0.495 ----- RESID 68 (A): -1.964 0.080 1.731 0.482 1.508 ----- RESID 69 (V): -1.499 -0.299 1.038 0.341 0.959 ----- RESID 70 (Y): -1.989 -0.234 1.823 0.151 -0.255 ----- RESID 71 (W): -1.622 0.187 1.882 0.003 0.418 ----- RESID 72 (I): -4.436 0.415 0.843 0.225 1.113 ----- RESID 73 (K): 0.928 0.002 0.792 -0.268 0.539 ----- RESID 74 (T): -3.458 -0.160 -0.261 -0.203 0.286 ----- RESID 75 (Y): 0.437 -0.185 -0.560 1.840 -0.848 ----- DATA CS_STAT_INFO N RMS: 2.838 ppm Count: 54 Average Difference: 0.634 +/- 2.792 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 56 Average Difference: 0.019 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 1.987 ppm Count: 56 Average Difference: -1.083 +/- 1.681 ppm DATA CS_STAT_INFO CA RMS: 0.891 ppm Count: 56 Average Difference: -0.184 +/- 0.880 ppm DATA CS_STAT_INFO CB RMS: 1.355 ppm Count: 53 Average Difference: -0.011 +/- 1.368 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 20 (D): N 121.855 121.855 122.590 -0.735 RESID 20 (D): HA 4.824 4.824 4.969 -0.145 RESID 20 (D): C 176.378 176.378 175.380 0.998 RESID 20 (D): CA 54.063 54.063 54.079 -0.016 RESID 20 (D): CB 41.753 41.753 41.716 0.037 RESID 21 (K): N 121.556 121.556 124.412 -2.856 RESID 21 (K): HA 4.493 4.493 4.536 -0.043 RESID 21 (K): C 175.887 175.887 175.015 0.872 RESID 21 (K): CA 54.395 54.395 54.559 -0.164 RESID 21 (K): CB 35.006 35.006 35.292 -0.286 RESID 22 (D): N 123.097 123.097 124.722 -1.625 RESID 22 (D): HA 4.558 4.558 4.602 -0.044 RESID 22 (D): C 175.402 175.402 176.070 -0.668 RESID 22 (D): CA 55.514 55.514 54.652 0.862 RESID 22 (D): CB 40.854 40.854 40.958 -0.104 RESID 23 (L): N 126.265 126.265 127.428 -1.163 RESID 23 (L): HA 4.680 4.680 4.654 0.026 RESID 23 (L): C 176.338 176.338 176.882 -0.544 RESID 23 (L): CA 56.204 56.204 55.977 0.227 RESID 23 (L): CB 45.211 45.211 43.235 1.976 RESID 24 (L): N 114.484 114.484 118.162 -3.678 RESID 24 (L): HA 4.789 4.789 4.501 0.288 RESID 24 (L): C 174.976 174.976 175.819 -0.843 RESID 24 (L): CA 53.674 53.674 54.181 -0.506 RESID 24 (L): CB 49.345 49.345 43.212 6.133 RESID 25 (K): N 118.529 118.529 119.372 -0.843 RESID 25 (K): HA 4.994 4.994 4.428 0.566 RESID 25 (K): C 176.242 176.242 176.223 0.019 RESID 25 (K): CA 55.210 55.210 55.799 -0.589 RESID 25 (K): CB 35.992 35.992 33.724 2.268 RESID 26 (G): N 107.756 107.756 111.148 -3.392 RESID 26 (G): C 176.034 176.034 174.206 1.828 RESID 26 (G): CA 46.394 46.394 45.933 0.461 RESID 27 (L): N 120.147 120.147 122.683 -2.536 RESID 27 (L): HA 4.601 4.601 4.326 0.275 RESID 27 (L): C 179.874 179.874 176.007 3.867 RESID 27 (L): CA 54.325 54.325 54.375 -0.050 RESID 27 (L): CB 43.622 43.622 41.366 2.256 RESID 28 (D): N 119.966 119.966 123.548 -3.582 RESID 28 (D): HA 5.096 5.096 4.489 0.607 RESID 28 (D): C 177.406 177.406 177.089 0.317 RESID 28 (D): CA 52.835 52.835 54.635 -1.800 RESID 28 (D): CB 41.180 41.180 43.145 -1.965 RESID 29 (Q): N 118.219 118.219 121.282 -3.063 RESID 29 (Q): HA 2.969 2.969 3.888 -0.919 RESID 29 (Q): C 178.379 178.379 177.570 0.809 RESID 29 (Q): CA 59.978 59.978 59.203 0.775 RESID 29 (Q): CB 28.897 28.897 28.484 0.413 RESID 30 (E): N 118.429 118.429 116.681 1.748 RESID 30 (E): HA 3.986 3.986 3.962 0.024 RESID 30 (E): C 182.812 182.812 178.506 4.306 RESID 30 (E): CA 59.730 59.730 58.591 1.139 RESID 30 (E): CB 28.936 28.936 29.044 -0.108 RESID 31 (Q): N 120.672 120.672 119.239 1.433 RESID 31 (Q): HA 4.068 4.068 4.252 -0.184 RESID 31 (Q): C 180.864 180.864 178.067 2.797 RESID 31 (Q): CA 58.612 58.612 57.504 1.108 RESID 31 (Q): CB 29.844 29.844 29.220 0.624 RESID 32 (A): N 120.200 120.200 122.883 -2.683 RESID 32 (A): HA 3.771 3.771 4.011 -0.240 RESID 32 (A): C 180.339 180.339 179.142 1.197 RESID 32 (A): CA 55.122 55.122 54.235 0.887 RESID 32 (A): CB 17.289 17.289 18.140 -0.851 RESID 33 (N): N 115.507 115.507 117.416 -1.909 RESID 33 (N): HA 4.292 4.292 4.336 -0.044 RESID 33 (N): C 180.713 180.713 177.581 3.132 RESID 33 (N): CA 55.479 55.479 56.395 -0.916 RESID 33 (N): CB 37.104 37.104 38.182 -1.079 RESID 34 (E): N 122.826 122.826 118.480 4.346 RESID 34 (E): HA 4.083 4.083 4.065 0.018 RESID 34 (E): C 180.367 180.367 178.433 1.934 RESID 34 (E): CA 59.486 59.486 58.956 0.530 RESID 34 (E): CB 29.370 29.370 29.685 -0.315 RESID 35 (V): N 119.909 119.909 119.523 0.386 RESID 35 (V): HA 3.373 3.373 3.326 0.047 RESID 35 (V): C 179.502 179.502 177.723 1.779 RESID 35 (V): CA 66.809 66.809 66.320 0.489 RESID 35 (V): CB 31.000 31.000 31.760 -0.760 RESID 36 (I): N 118.626 118.626 119.380 -0.754 RESID 36 (I): HA 3.514 3.514 3.683 -0.169 RESID 36 (I): C 180.436 180.436 176.823 3.613 RESID 36 (I): CA 64.355 64.355 63.913 0.442 RESID 36 (I): CB 36.534 36.534 37.723 -1.189 RESID 37 (A): N 122.361 122.361 122.688 -0.327 RESID 37 (A): HA 4.145 4.145 4.031 0.114 RESID 37 (A): C 183.902 183.902 179.072 4.830 RESID 37 (A): CA 55.433 55.433 55.269 0.164 RESID 37 (A): CB 17.807 17.807 18.084 -0.277 RESID 38 (V): N 120.987 120.987 119.424 1.563 RESID 38 (V): HA 3.630 3.630 3.832 -0.202 RESID 38 (V): C 180.529 180.529 177.476 3.053 RESID 38 (V): CA 66.453 66.453 65.490 0.963 RESID 38 (V): CB 31.763 31.763 32.203 -0.440 RESID 39 (L): N 119.408 119.408 120.197 -0.789 RESID 39 (L): HA 3.929 3.929 3.957 -0.028 RESID 39 (L): C 183.063 183.063 178.862 4.201 RESID 39 (L): CA 58.544 58.544 57.973 0.571 RESID 39 (L): CB 39.409 39.409 40.435 -1.026 RESID 40 (Q): N 121.514 121.514 119.285 2.229 RESID 40 (Q): HA 3.928 3.928 4.003 -0.075 RESID 40 (Q): C 183.366 183.366 179.147 4.219 RESID 40 (Q): CA 59.324 59.324 58.791 0.533 RESID 40 (Q): CB 28.254 28.254 28.651 -0.397 RESID 41 (M): N 119.672 119.672 119.402 0.270 RESID 41 (M): HA 4.032 4.032 4.135 -0.103 RESID 41 (M): C 177.125 177.125 177.329 -0.204 RESID 41 (M): CA 57.763 57.763 57.283 0.480 RESID 41 (M): CB 31.579 31.579 32.533 -0.954 RESID 42 (H): N 115.329 115.329 113.852 1.477 RESID 42 (H): HA 4.371 4.371 4.485 -0.114 RESID 42 (H): C 171.216 171.216 174.789 -3.573 RESID 42 (H): CA 54.601 54.601 56.197 -1.596 RESID 42 (H): CB 27.399 27.399 29.006 -1.607 RESID 43 (N): N 112.995 112.995 116.356 -3.361 RESID 43 (N): HA 4.293 4.293 4.360 -0.067 RESID 43 (N): C 173.011 173.011 174.056 -1.045 RESID 43 (N): CA 54.571 54.571 54.162 0.409 RESID 43 (N): CB 36.981 36.981 37.916 -0.935 RESID 44 (I): N 120.077 120.077 119.853 0.224 RESID 44 (I): HA 4.225 4.225 4.405 -0.180 RESID 44 (I): C 174.630 174.630 174.625 0.005 RESID 44 (I): CA 60.469 60.469 60.210 0.259 RESID 44 (I): CB 39.933 39.933 39.542 0.391 RESID 45 (E): N 129.083 129.083 127.878 1.205 RESID 45 (E): HA 4.144 4.144 4.318 -0.174 RESID 45 (E): C 174.368 174.368 174.843 -0.475 RESID 45 (E): CA 56.121 56.121 56.423 -0.302 RESID 45 (E): CB 29.979 29.979 30.223 -0.244 RESID 46 (A): N 127.014 127.014 125.317 1.697 RESID 46 (A): HA 5.087 5.087 5.072 0.015 RESID 46 (A): C 175.515 175.515 176.065 -0.550 RESID 46 (A): CA 50.426 50.426 50.749 -0.323 RESID 46 (A): CB 23.581 23.581 22.136 1.445 RESID 47 (N): N 117.293 117.293 118.595 -1.302 RESID 47 (N): HA 5.059 5.059 5.048 0.011 RESID 47 (N): C 172.618 172.618 173.191 -0.573 RESID 47 (N): CA 51.733 51.733 52.361 -0.628 RESID 47 (N): CB 41.163 41.163 42.639 -1.476 RESID 48 (K): N 121.209 121.209 121.675 -0.466 RESID 48 (K): HA 5.302 5.302 4.647 0.655 RESID 48 (K): C 175.186 175.186 176.062 -0.876 RESID 48 (K): CA 54.377 54.377 55.368 -0.991 RESID 48 (K): CB 34.817 34.817 33.860 0.957 RESID 49 (I): N 127.508 127.508 123.493 4.015 RESID 49 (I): HA 4.335 4.335 4.466 -0.131 RESID 49 (I): C 175.247 175.247 174.117 1.130 RESID 49 (I): CA 59.683 59.683 60.266 -0.583 RESID 49 (I): CB 39.941 39.941 39.367 0.574 RESID 50 (D): N 127.775 127.775 127.713 0.062 RESID 50 (D): HA 3.854 3.854 4.722 -0.868 RESID 50 (D): C 177.327 177.327 175.239 2.088 RESID 50 (D): CA 53.639 53.639 53.715 -0.076 RESID 50 (D): CB 40.857 40.857 42.324 -1.466 RESID 51 (S): N 123.948 123.948 120.606 3.342 RESID 51 (S): HA 4.660 4.660 4.676 -0.016 RESID 51 (S): C 177.258 177.258 175.500 1.758 RESID 51 (S): CA 57.111 57.111 57.437 -0.326 RESID 51 (S): CB 63.271 63.271 65.218 -1.947 RESID 52 (G): N 112.626 112.626 111.527 1.099 RESID 52 (G): C 178.261 178.261 174.868 3.393 RESID 52 (G): CA 46.450 46.450 47.343 -0.893 RESID 53 (K): HA 4.119 4.119 4.329 -0.210 RESID 53 (K): C 178.526 178.526 176.821 1.705 RESID 53 (K): CA 58.349 58.349 56.558 1.791 RESID 53 (K): CB 32.038 32.038 31.643 0.394 RESID 54 (L): N 117.133 117.133 120.791 -3.658 RESID 54 (L): HA 4.309 4.309 4.268 0.041 RESID 54 (L): C 178.832 178.832 177.601 1.231 RESID 54 (L): CA 54.958 54.958 55.862 -0.904 RESID 54 (L): CB 41.155 41.155 43.095 -1.940 RESID 55 (G): N 106.946 106.946 106.717 0.229 RESID 55 (G): C 172.511 172.511 173.184 -0.673 RESID 55 (G): CA 44.519 44.519 45.993 -1.474 RESID 56 (Y): N 119.500 119.500 124.235 -4.735 RESID 56 (Y): HA 5.267 5.267 4.866 0.401 RESID 56 (Y): C 177.412 177.412 173.565 3.847 RESID 56 (Y): CA 57.986 57.986 57.717 0.269 RESID 56 (Y): CB 40.838 40.838 42.126 -1.288 RESID 57 (S): N 114.460 114.460 115.135 -0.675 RESID 57 (S): HA 5.386 5.386 4.870 0.516 RESID 57 (S): C 171.818 171.818 172.795 -0.977 RESID 57 (S): CA 55.817 55.817 56.967 -1.150 RESID 57 (S): CB 65.566 65.566 66.754 -1.188 RESID 58 (I): N 121.240 121.240 120.996 0.244 RESID 58 (I): HA 5.538 5.538 4.735 0.803 RESID 58 (I): C 176.822 176.822 176.249 0.573 RESID 58 (I): CA 57.040 57.040 59.245 -2.205 RESID 58 (I): CB 39.157 39.157 37.676 1.481 RESID 59 (T): N 118.505 118.505 120.853 -2.348 RESID 59 (T): HA 5.435 5.435 4.795 0.640 RESID 59 (T): C 172.703 172.703 173.233 -0.530 RESID 59 (T): CA 58.889 58.889 60.160 -1.271 RESID 59 (T): CB 71.574 71.574 70.825 0.749 RESID 60 (V): N 111.299 111.299 118.394 -7.095 RESID 60 (V): HA 4.787 4.787 4.739 0.048 RESID 60 (V): C 173.802 173.802 174.432 -0.630 RESID 60 (V): CA 58.594 58.594 58.578 0.016 RESID 60 (V): CB 36.560 36.560 35.615 0.945 RESID 61 (A): N 125.688 125.688 121.453 4.235 RESID 61 (A): HA 4.678 4.678 4.150 0.528 RESID 61 (A): C 182.244 182.244 178.833 3.411 RESID 61 (A): CA 52.304 52.304 53.125 -0.821 RESID 61 (A): CB 19.742 19.742 18.934 0.808 RESID 62 (E): N 122.612 122.612 122.108 0.504 RESID 62 (E): HA 3.970 3.970 4.066 -0.096 RESID 62 (E): C 175.922 175.922 176.058 -0.136 RESID 62 (E): CA 62.328 62.328 61.240 1.088 RESID 62 (E): CB 27.421 27.421 28.284 -0.863 RESID 63 (P): HA 4.486 4.486 4.468 0.018 RESID 63 (P): C 178.721 178.721 176.941 1.780 RESID 63 (P): CA 65.517 65.517 63.416 2.101 RESID 63 (P): CB 31.124 31.124 31.238 -0.114 RESID 64 (D): N 115.002 115.002 120.353 -5.351 RESID 64 (D): HA 4.994 4.994 4.723 0.271 RESID 64 (D): C 176.565 176.565 176.456 0.109 RESID 64 (D): CA 54.701 54.701 54.567 0.134 RESID 64 (D): CB 43.082 43.082 40.207 2.875 RESID 65 (F): N 122.010 122.010 121.415 0.595 RESID 65 (F): HA 3.926 3.926 4.187 -0.261 RESID 65 (F): C 175.918 175.918 176.161 -0.243 RESID 65 (F): CA 63.611 63.611 61.575 2.036 RESID 65 (F): CB 40.354 40.354 39.216 1.138 RESID 66 (T): N 112.195 112.195 115.064 -2.869 RESID 66 (T): HA 3.660 3.660 3.715 -0.055 RESID 66 (T): C 178.106 178.106 175.998 2.108 RESID 66 (T): CA 66.742 66.742 66.967 -0.225 RESID 66 (T): CB 68.412 68.412 68.123 0.289 RESID 67 (A): N 124.955 124.955 123.287 1.668 RESID 67 (A): HA 4.044 4.044 3.595 0.449 RESID 67 (A): C 180.268 180.268 178.893 1.375 RESID 67 (A): CA 54.618 54.618 54.568 0.050 RESID 67 (A): CB 18.408 18.408 17.996 0.412 RESID 68 (A): N 119.593 119.593 121.123 -1.530 RESID 68 (A): HA 3.966 3.966 3.918 0.048 RESID 68 (A): C 181.033 181.033 179.433 1.600 RESID 68 (A): CA 55.623 55.623 55.068 0.555 RESID 68 (A): CB 19.802 19.802 18.436 1.366 RESID 69 (V): N 115.582 115.582 118.354 -2.772 RESID 69 (V): HA 3.257 3.257 3.473 -0.216 RESID 69 (V): C 179.000 179.000 177.601 1.399 RESID 69 (V): CA 66.077 66.077 66.360 -0.283 RESID 69 (V): CB 31.684 31.684 31.072 0.612 RESID 70 (Y): N 118.722 118.722 121.113 -2.391 RESID 70 (Y): HA 3.805 3.805 3.968 -0.163 RESID 70 (Y): C 180.084 180.084 177.220 2.864 RESID 70 (Y): CA 61.459 61.459 62.029 -0.570 RESID 70 (Y): CB 37.712 37.712 38.174 -0.462 RESID 71 (W): N 117.180 117.180 118.194 -1.014 RESID 71 (W): HA 4.482 4.482 4.317 0.165 RESID 71 (W): C 180.643 180.643 179.098 1.545 RESID 71 (W): CA 58.833 58.833 58.301 0.532 RESID 71 (W): CB 30.133 30.133 29.648 0.485 RESID 72 (I): N 113.422 113.422 119.361 -5.939 RESID 72 (I): HA 4.452 4.452 3.818 0.634 RESID 72 (I): C 178.490 178.490 178.449 0.041 RESID 72 (I): CA 61.563 61.563 62.405 -0.842 RESID 72 (I): CB 37.491 37.491 36.571 0.920 RESID 73 (K): N 120.911 120.911 121.337 -0.426 RESID 73 (K): HA 4.177 4.177 4.040 0.137 RESID 73 (K): C 179.460 179.460 178.869 0.591 RESID 73 (K): CA 58.310 58.310 59.693 -1.383 RESID 73 (K): CB 32.247 32.247 32.235 0.012 RESID 74 (T): N 110.017 110.017 112.595 -2.578 RESID 74 (T): HA 4.140 4.140 4.160 -0.020 RESID 74 (T): C 174.574 174.574 175.286 -0.712 RESID 74 (T): CA 63.019 63.019 64.452 -1.433 RESID 74 (T): CB 69.394 69.394 68.431 0.963 RESID 75 (Y): N 122.005 122.005 120.357 1.648 RESID 75 (Y): HA 4.468 4.468 4.615 -0.147 RESID 75 (Y): C 174.634 174.634 175.265 -0.631 RESID 75 (Y): CA 58.964 58.964 58.092 0.872 RESID 75 (Y): CB 38.945 38.945 38.925 0.020 N HA C CA CB H RESID 21 (K): -2.856 -0.043 0.872 -0.164 -0.286 ----- RESID 22 (D): -1.625 -0.044 -0.668 0.862 -0.104 ----- RESID 23 (L): -1.163 0.026 -0.544 0.227 1.976 ----- RESID 24 (L): -3.678 0.288 -0.843 -0.506 6.133 ----- RESID 25 (K): -0.843 0.566 0.019 -0.589 2.268 ----- RESID 26 (G): -3.392 ----- 1.828 0.461 ----- ----- RESID 27 (L): -2.536 0.275 3.867 -0.050 2.256 ----- RESID 28 (D): -3.582 0.607 0.317 -1.800 -1.965 ----- RESID 29 (Q): -3.063 -0.919 0.809 0.775 0.413 ----- RESID 30 (E): 1.748 0.024 4.306 1.139 -0.108 ----- RESID 31 (Q): 1.433 -0.184 2.797 1.108 0.624 ----- RESID 32 (A): -2.683 -0.240 1.197 0.887 -0.851 ----- RESID 33 (N): -1.909 -0.044 3.132 -0.916 -1.079 ----- RESID 34 (E): 4.346 0.018 1.934 0.530 -0.315 ----- RESID 35 (V): 0.386 0.047 1.779 0.489 -0.760 ----- RESID 36 (I): -0.754 -0.169 3.613 0.442 -1.189 ----- RESID 37 (A): -0.327 0.114 4.830 0.164 -0.277 ----- RESID 38 (V): 1.563 -0.202 3.053 0.963 -0.440 ----- RESID 39 (L): -0.789 -0.028 4.201 0.571 -1.026 ----- RESID 40 (Q): 2.229 -0.075 4.219 0.533 -0.397 ----- RESID 41 (M): 0.270 -0.103 -0.204 0.480 -0.954 ----- RESID 42 (H): 1.477 -0.114 -3.573 -1.596 -1.607 ----- RESID 43 (N): -3.361 -0.067 -1.045 0.409 -0.935 ----- RESID 44 (I): 0.224 -0.180 0.005 0.259 0.391 ----- RESID 45 (E): 1.205 -0.174 -0.475 -0.302 -0.244 ----- RESID 46 (A): 1.697 0.015 -0.550 -0.323 1.445 ----- RESID 47 (N): -1.302 0.011 -0.573 -0.628 -1.476 ----- RESID 48 (K): -0.466 0.655 -0.876 -0.991 0.957 ----- RESID 49 (I): 4.015 -0.131 1.130 -0.583 0.574 ----- RESID 50 (D): 0.062 -0.868 2.088 -0.076 -1.466 ----- RESID 51 (S): 3.342 -0.016 1.758 -0.326 -1.947 ----- RESID 52 (G): 1.099 ----- 3.393 -0.893 ----- ----- RESID 53 (K): ----- -0.210 1.705 1.791 0.394 ----- RESID 54 (L): -3.658 0.041 1.231 -0.904 -1.940 ----- RESID 55 (G): 0.229 ----- -0.673 -1.474 ----- ----- RESID 56 (Y): -4.735 0.401 3.847 0.269 -1.288 ----- RESID 57 (S): -0.675 0.516 -0.977 -1.150 -1.188 ----- RESID 58 (I): 0.244 0.803 0.573 -2.205 1.481 ----- RESID 59 (T): -2.348 0.640 -0.530 -1.271 0.749 ----- RESID 60 (V): -7.095 0.048 -0.630 0.016 0.945 ----- RESID 61 (A): 4.235 0.528 3.411 -0.821 0.808 ----- RESID 62 (E): 0.504 -0.096 -0.136 1.088 -0.863 ----- RESID 63 (P): ----- 0.018 1.780 2.101 -0.114 ----- RESID 64 (D): -5.351 0.271 0.109 0.134 2.875 ----- RESID 65 (F): 0.595 -0.261 -0.243 2.036 1.138 ----- RESID 66 (T): -2.869 -0.055 2.108 -0.225 0.289 ----- RESID 67 (A): 1.668 0.449 1.375 0.050 0.412 ----- RESID 68 (A): -1.530 0.048 1.600 0.555 1.366 ----- RESID 69 (V): -2.772 -0.216 1.399 -0.283 0.612 ----- RESID 70 (Y): -2.391 -0.163 2.864 -0.570 -0.462 ----- RESID 71 (W): -1.014 0.165 1.545 0.532 0.485 ----- RESID 72 (I): -5.939 0.634 0.041 -0.842 0.920 ----- RESID 73 (K): -0.426 0.137 0.591 -1.383 0.012 ----- RESID 74 (T): -2.578 -0.020 -0.712 -1.433 0.963 ----- RESID 75 (Y): 1.648 -0.147 -0.631 0.872 0.020 ----- DATA CS_STAT_INFO N RMS: 2.622 ppm Count: 54 Average Difference: 0.819 +/- 2.514 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 56 Average Difference: -0.059 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 2.083 ppm Count: 56 Average Difference: -1.115 +/- 1.775 ppm DATA CS_STAT_INFO CA RMS: 0.933 ppm Count: 56 Average Difference: 0.046 +/- 0.940 ppm DATA CS_STAT_INFO CB RMS: 1.401 ppm Count: 53 Average Difference: -0.137 +/- 1.408 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 20 (D): N 121.855 121.855 118.530 3.325 RESID 20 (D): HA 4.824 4.824 4.701 0.123 RESID 20 (D): C 176.378 176.378 176.281 0.097 RESID 20 (D): CA 54.063 54.063 53.537 0.526 RESID 20 (D): CB 41.753 41.753 41.115 0.638 RESID 21 (K): N 121.556 121.556 121.617 -0.061 RESID 21 (K): HA 4.493 4.493 4.247 0.246 RESID 21 (K): C 175.887 175.887 176.179 -0.292 RESID 21 (K): CA 54.395 54.395 55.677 -1.282 RESID 21 (K): CB 35.006 35.006 32.093 2.913 RESID 22 (D): N 123.097 123.097 122.560 0.537 RESID 22 (D): HA 4.558 4.558 4.614 -0.056 RESID 22 (D): C 175.402 175.402 176.081 -0.679 RESID 22 (D): CA 55.514 55.514 53.706 1.808 RESID 22 (D): CB 40.854 40.854 40.293 0.561 RESID 23 (L): N 126.265 126.265 125.461 0.804 RESID 23 (L): HA 4.680 4.680 4.537 0.143 RESID 23 (L): C 176.338 176.338 175.880 0.458 RESID 23 (L): CA 56.204 56.204 55.733 0.470 RESID 23 (L): CB 45.211 45.211 43.148 2.063 RESID 24 (L): N 114.484 114.484 117.290 -2.806 RESID 24 (L): HA 4.789 4.789 4.708 0.081 RESID 24 (L): C 174.976 174.976 174.640 0.336 RESID 24 (L): CA 53.674 53.674 53.403 0.271 RESID 24 (L): CB 49.345 49.345 45.952 3.393 RESID 25 (K): N 118.529 118.529 120.162 -1.633 RESID 25 (K): HA 4.994 4.994 4.726 0.269 RESID 25 (K): C 176.242 176.242 176.600 -0.358 RESID 25 (K): CA 55.210 55.210 55.217 -0.007 RESID 25 (K): CB 35.992 35.992 34.077 1.915 RESID 26 (G): N 107.756 107.756 113.137 -5.381 RESID 26 (G): C 176.034 176.034 174.526 1.508 RESID 26 (G): CA 46.394 46.394 45.710 0.684 RESID 27 (L): N 120.147 120.147 121.949 -1.802 RESID 27 (L): HA 4.601 4.601 4.464 0.137 RESID 27 (L): C 179.874 179.874 176.129 3.745 RESID 27 (L): CA 54.325 54.325 55.081 -0.756 RESID 27 (L): CB 43.622 43.622 43.572 0.050 RESID 28 (D): N 119.966 119.966 123.900 -3.934 RESID 28 (D): HA 5.096 5.096 4.757 0.339 RESID 28 (D): C 177.406 177.406 176.887 0.519 RESID 28 (D): CA 52.835 52.835 54.060 -1.225 RESID 28 (D): CB 41.180 41.180 43.262 -2.082 RESID 29 (Q): N 118.219 118.219 123.312 -5.093 RESID 29 (Q): HA 2.969 2.969 3.796 -0.827 RESID 29 (Q): C 178.379 178.379 177.333 1.046 RESID 29 (Q): CA 59.978 59.978 58.856 1.122 RESID 29 (Q): CB 28.897 28.897 28.385 0.512 RESID 30 (E): N 118.429 118.429 117.204 1.225 RESID 30 (E): HA 3.986 3.986 4.025 -0.039 RESID 30 (E): C 182.812 182.812 178.592 4.220 RESID 30 (E): CA 59.730 59.730 58.805 0.925 RESID 30 (E): CB 28.936 28.936 29.110 -0.173 RESID 31 (Q): N 120.672 120.672 117.845 2.827 RESID 31 (Q): HA 4.068 4.068 4.341 -0.273 RESID 31 (Q): C 180.864 180.864 178.129 2.735 RESID 31 (Q): CA 58.612 58.612 56.976 1.636 RESID 31 (Q): CB 29.844 29.844 29.112 0.732 RESID 32 (A): N 120.200 120.200 123.814 -3.614 RESID 32 (A): HA 3.771 3.771 4.013 -0.242 RESID 32 (A): C 180.339 180.339 178.421 1.918 RESID 32 (A): CA 55.122 55.122 54.743 0.379 RESID 32 (A): CB 17.289 17.289 18.145 -0.856 RESID 33 (N): N 115.507 115.507 116.870 -1.363 RESID 33 (N): HA 4.292 4.292 4.326 -0.034 RESID 33 (N): C 180.713 180.713 177.137 3.576 RESID 33 (N): CA 55.479 55.479 56.968 -1.490 RESID 33 (N): CB 37.104 37.104 38.348 -1.244 RESID 34 (E): N 122.826 122.826 119.076 3.750 RESID 34 (E): HA 4.083 4.083 4.020 0.063 RESID 34 (E): C 180.367 180.367 178.648 1.719 RESID 34 (E): CA 59.486 59.486 58.547 0.939 RESID 34 (E): CB 29.370 29.370 29.537 -0.167 RESID 35 (V): N 119.909 119.909 119.671 0.238 RESID 35 (V): HA 3.373 3.373 3.504 -0.131 RESID 35 (V): C 179.502 179.502 178.063 1.439 RESID 35 (V): CA 66.809 66.809 65.674 1.135 RESID 35 (V): CB 31.000 31.000 32.000 -1.000 RESID 36 (I): N 118.626 118.626 120.394 -1.768 RESID 36 (I): HA 3.514 3.514 3.688 -0.174 RESID 36 (I): C 180.436 180.436 176.665 3.771 RESID 36 (I): CA 64.355 64.355 63.861 0.494 RESID 36 (I): CB 36.534 36.534 37.778 -1.244 RESID 37 (A): N 122.361 122.361 123.219 -0.858 RESID 37 (A): HA 4.145 4.145 3.958 0.187 RESID 37 (A): C 183.902 183.902 179.166 4.736 RESID 37 (A): CA 55.433 55.433 55.223 0.210 RESID 37 (A): CB 17.807 17.807 17.846 -0.039 RESID 38 (V): N 120.987 120.987 118.572 2.415 RESID 38 (V): HA 3.630 3.630 3.694 -0.064 RESID 38 (V): C 180.529 180.529 177.222 3.307 RESID 38 (V): CA 66.453 66.453 65.253 1.200 RESID 38 (V): CB 31.763 31.763 32.058 -0.295 RESID 39 (L): N 119.408 119.408 119.552 -0.144 RESID 39 (L): HA 3.929 3.929 4.027 -0.099 RESID 39 (L): C 183.063 183.063 179.056 4.007 RESID 39 (L): CA 58.544 58.544 57.437 1.107 RESID 39 (L): CB 39.409 39.409 40.595 -1.186 RESID 40 (Q): N 121.514 121.514 119.831 1.683 RESID 40 (Q): HA 3.928 3.928 4.038 -0.110 RESID 40 (Q): C 183.366 183.366 179.178 4.188 RESID 40 (Q): CA 59.324 59.324 58.706 0.618 RESID 40 (Q): CB 28.254 28.254 28.676 -0.422 RESID 41 (M): N 119.672 119.672 118.894 0.778 RESID 41 (M): HA 4.032 4.032 4.184 -0.152 RESID 41 (M): C 177.125 177.125 177.038 0.087 RESID 41 (M): CA 57.763 57.763 57.224 0.539 RESID 41 (M): CB 31.579 31.579 32.616 -1.037 RESID 42 (H): N 115.329 115.329 114.032 1.297 RESID 42 (H): HA 4.371 4.371 4.490 -0.119 RESID 42 (H): C 171.216 171.216 174.346 -3.130 RESID 42 (H): CA 54.601 54.601 56.236 -1.635 RESID 42 (H): CB 27.399 27.399 29.889 -2.490 RESID 43 (N): N 112.995 112.995 115.405 -2.410 RESID 43 (N): HA 4.293 4.293 4.353 -0.060 RESID 43 (N): C 173.011 173.011 174.251 -1.240 RESID 43 (N): CA 54.571 54.571 54.405 0.166 RESID 43 (N): CB 36.981 36.981 36.509 0.472 RESID 44 (I): N 120.077 120.077 119.917 0.160 RESID 44 (I): HA 4.225 4.225 4.370 -0.145 RESID 44 (I): C 174.630 174.630 175.106 -0.476 RESID 44 (I): CA 60.469 60.469 59.999 0.470 RESID 44 (I): CB 39.933 39.933 40.271 -0.338 RESID 45 (E): N 129.083 129.083 128.435 0.648 RESID 45 (E): HA 4.144 4.144 4.233 -0.089 RESID 45 (E): C 174.368 174.368 174.982 -0.614 RESID 45 (E): CA 56.121 56.121 56.656 -0.535 RESID 45 (E): CB 29.979 29.979 29.725 0.254 RESID 46 (A): N 127.014 127.014 129.576 -2.562 RESID 46 (A): HA 5.087 5.087 4.736 0.351 RESID 46 (A): C 175.515 175.515 176.201 -0.686 RESID 46 (A): CA 50.426 50.426 50.859 -0.433 RESID 46 (A): CB 23.581 23.581 20.528 3.053 RESID 47 (N): N 117.293 117.293 122.974 -5.681 RESID 47 (N): HA 5.059 5.059 5.048 0.011 RESID 47 (N): C 172.618 172.618 174.552 -1.934 RESID 47 (N): CA 51.733 51.733 52.529 -0.795 RESID 47 (N): CB 41.163 41.163 42.093 -0.930 RESID 48 (K): N 121.209 121.209 121.594 -0.385 RESID 48 (K): HA 5.302 5.302 5.254 0.048 RESID 48 (K): C 175.186 175.186 176.289 -1.103 RESID 48 (K): CA 54.377 54.377 55.474 -1.097 RESID 48 (K): CB 34.817 34.817 33.995 0.822 RESID 49 (I): N 127.508 127.508 121.045 6.463 RESID 49 (I): HA 4.335 4.335 4.533 -0.198 RESID 49 (I): C 175.247 175.247 174.048 1.199 RESID 49 (I): CA 59.683 59.683 59.880 -0.197 RESID 49 (I): CB 39.941 39.941 40.166 -0.225 RESID 50 (D): N 127.775 127.775 126.804 0.971 RESID 50 (D): HA 3.854 3.854 5.038 -1.184 RESID 50 (D): C 177.327 177.327 175.415 1.912 RESID 50 (D): CA 53.639 53.639 53.447 0.192 RESID 50 (D): CB 40.857 40.857 42.308 -1.451 RESID 51 (S): N 123.948 123.948 120.816 3.132 RESID 51 (S): HA 4.660 4.660 4.657 0.003 RESID 51 (S): C 177.258 177.258 175.300 1.958 RESID 51 (S): CA 57.111 57.111 57.306 -0.195 RESID 51 (S): CB 63.271 63.271 65.269 -1.998 RESID 52 (G): N 112.626 112.626 111.297 1.329 RESID 52 (G): C 178.261 178.261 174.726 3.535 RESID 52 (G): CA 46.450 46.450 46.832 -0.382 RESID 53 (K): HA 4.119 4.119 4.190 -0.071 RESID 53 (K): C 178.526 178.526 176.203 2.323 RESID 53 (K): CA 58.349 58.349 57.307 1.042 RESID 53 (K): CB 32.038 32.038 31.578 0.460 RESID 54 (L): N 117.133 117.133 118.308 -1.175 RESID 54 (L): HA 4.309 4.309 4.542 -0.233 RESID 54 (L): C 178.832 178.832 177.409 1.423 RESID 54 (L): CA 54.958 54.958 55.432 -0.474 RESID 54 (L): CB 41.155 41.155 44.460 -3.305 RESID 55 (G): N 106.946 106.946 107.614 -0.668 RESID 55 (G): C 172.511 172.511 172.499 0.012 RESID 55 (G): CA 44.519 44.519 45.484 -0.965 RESID 56 (Y): N 119.500 119.500 122.671 -3.171 RESID 56 (Y): HA 5.267 5.267 5.181 0.086 RESID 56 (Y): C 177.412 177.412 174.685 2.727 RESID 56 (Y): CA 57.986 57.986 57.305 0.681 RESID 56 (Y): CB 40.838 40.838 41.426 -0.588 RESID 57 (S): N 114.460 114.460 116.798 -2.338 RESID 57 (S): HA 5.386 5.386 4.965 0.421 RESID 57 (S): C 171.818 171.818 172.695 -0.877 RESID 57 (S): CA 55.817 55.817 56.697 -0.880 RESID 57 (S): CB 65.566 65.566 67.196 -1.630 RESID 58 (I): N 121.240 121.240 121.627 -0.387 RESID 58 (I): HA 5.538 5.538 4.935 0.603 RESID 58 (I): C 176.822 176.822 176.070 0.752 RESID 58 (I): CA 57.040 57.040 59.424 -2.384 RESID 58 (I): CB 39.157 39.157 37.624 1.533 RESID 59 (T): N 118.505 118.505 122.726 -4.221 RESID 59 (T): HA 5.435 5.435 4.838 0.597 RESID 59 (T): C 172.703 172.703 173.814 -1.111 RESID 59 (T): CA 58.889 58.889 60.631 -1.742 RESID 59 (T): CB 71.574 71.574 70.488 1.086 RESID 60 (V): N 111.299 111.299 119.998 -8.699 RESID 60 (V): HA 4.787 4.787 4.698 0.089 RESID 60 (V): C 173.802 173.802 174.457 -0.655 RESID 60 (V): CA 58.594 58.594 58.462 0.132 RESID 60 (V): CB 36.560 36.560 35.520 1.040 RESID 61 (A): N 125.688 125.688 121.896 3.792 RESID 61 (A): HA 4.678 4.678 4.274 0.404 RESID 61 (A): C 182.244 182.244 178.262 3.982 RESID 61 (A): CA 52.304 52.304 52.494 -0.190 RESID 61 (A): CB 19.742 19.742 19.384 0.358 RESID 62 (E): N 122.612 122.612 121.585 1.027 RESID 62 (E): HA 3.970 3.970 4.050 -0.080 RESID 62 (E): C 175.922 175.922 177.405 -1.483 RESID 62 (E): CA 62.328 62.328 60.918 1.410 RESID 62 (E): CB 27.421 27.421 27.534 -0.113 RESID 63 (P): HA 4.486 4.486 4.309 0.177 RESID 63 (P): C 178.721 178.721 177.961 0.760 RESID 63 (P): CA 65.517 65.517 65.550 -0.033 RESID 63 (P): CB 31.124 31.124 31.272 -0.148 RESID 64 (D): N 115.002 115.002 118.078 -3.076 RESID 64 (D): HA 4.994 4.994 4.667 0.327 RESID 64 (D): C 176.565 176.565 177.169 -0.604 RESID 64 (D): CA 54.701 54.701 55.383 -0.682 RESID 64 (D): CB 43.082 43.082 40.383 2.700 RESID 65 (F): N 122.010 122.010 121.874 0.136 RESID 65 (F): HA 3.926 3.926 4.164 -0.238 RESID 65 (F): C 175.918 175.918 176.667 -0.749 RESID 65 (F): CA 63.611 63.611 61.035 2.576 RESID 65 (F): CB 40.354 40.354 39.347 1.007 RESID 66 (T): N 112.195 112.195 114.878 -2.683 RESID 66 (T): HA 3.660 3.660 3.857 -0.197 RESID 66 (T): C 178.106 178.106 176.194 1.912 RESID 66 (T): CA 66.742 66.742 66.273 0.469 RESID 66 (T): CB 68.412 68.412 68.702 -0.290 RESID 67 (A): N 124.955 124.955 122.796 2.159 RESID 67 (A): HA 4.044 4.044 3.754 0.290 RESID 67 (A): C 180.268 180.268 178.666 1.602 RESID 67 (A): CA 54.618 54.618 54.649 -0.031 RESID 67 (A): CB 18.408 18.408 17.811 0.597 RESID 68 (A): N 119.593 119.593 121.102 -1.509 RESID 68 (A): HA 3.966 3.966 4.020 -0.054 RESID 68 (A): C 181.033 181.033 179.427 1.606 RESID 68 (A): CA 55.623 55.623 54.959 0.664 RESID 68 (A): CB 19.802 19.802 17.916 1.886 RESID 69 (V): N 115.582 115.582 118.346 -2.764 RESID 69 (V): HA 3.257 3.257 3.394 -0.137 RESID 69 (V): C 179.000 179.000 178.060 0.940 RESID 69 (V): CA 66.077 66.077 66.500 -0.423 RESID 69 (V): CB 31.684 31.684 30.791 0.893 RESID 70 (Y): N 118.722 118.722 119.316 -0.594 RESID 70 (Y): HA 3.805 3.805 3.994 -0.189 RESID 70 (Y): C 180.084 180.084 178.125 1.959 RESID 70 (Y): CA 61.459 61.459 62.490 -1.031 RESID 70 (Y): CB 37.712 37.712 37.511 0.201 RESID 71 (W): N 117.180 117.180 119.131 -1.951 RESID 71 (W): HA 4.482 4.482 4.281 0.201 RESID 71 (W): C 180.643 180.643 178.933 1.710 RESID 71 (W): CA 58.833 58.833 58.943 -0.110 RESID 71 (W): CB 30.133 30.133 29.478 0.655 RESID 72 (I): N 113.422 113.422 117.970 -4.548 RESID 72 (I): HA 4.452 4.452 3.809 0.643 RESID 72 (I): C 178.490 178.490 178.212 0.278 RESID 72 (I): CA 61.563 61.563 62.817 -1.254 RESID 72 (I): CB 37.491 37.491 36.642 0.849 RESID 73 (K): N 120.911 120.911 119.928 0.983 RESID 73 (K): HA 4.177 4.177 4.151 0.026 RESID 73 (K): C 179.460 179.460 177.950 1.510 RESID 73 (K): CA 58.310 58.310 58.587 -0.277 RESID 73 (K): CB 32.247 32.247 31.742 0.505 RESID 74 (T): N 110.017 110.017 113.363 -3.346 RESID 74 (T): HA 4.140 4.140 4.372 -0.232 RESID 74 (T): C 174.574 174.574 175.276 -0.702 RESID 74 (T): CA 63.019 63.019 64.162 -1.143 RESID 74 (T): CB 69.394 69.394 69.162 0.232 RESID 75 (Y): N 122.005 122.005 121.175 0.830 RESID 75 (Y): HA 4.468 4.468 4.582 -0.114 RESID 75 (Y): C 174.634 174.634 175.981 -1.347 RESID 75 (Y): CA 58.964 58.964 59.555 -0.591 RESID 75 (Y): CB 38.945 38.945 39.798 -0.853 N HA C CA CB H RESID 21 (K): -0.061 0.246 -0.292 -1.282 2.913 ----- RESID 22 (D): 0.537 -0.056 -0.679 1.808 0.561 ----- RESID 23 (L): 0.804 0.143 0.458 0.470 2.063 ----- RESID 24 (L): -2.806 0.081 0.336 0.271 3.393 ----- RESID 25 (K): -1.633 0.269 -0.358 -0.007 1.915 ----- RESID 26 (G): -5.381 ----- 1.508 0.684 ----- ----- RESID 27 (L): -1.802 0.137 3.745 -0.756 0.050 ----- RESID 28 (D): -3.934 0.339 0.519 -1.225 -2.082 ----- RESID 29 (Q): -5.093 -0.827 1.046 1.122 0.512 ----- RESID 30 (E): 1.225 -0.039 4.220 0.925 -0.173 ----- RESID 31 (Q): 2.827 -0.273 2.735 1.636 0.732 ----- RESID 32 (A): -3.614 -0.242 1.918 0.379 -0.856 ----- RESID 33 (N): -1.363 -0.034 3.576 -1.490 -1.244 ----- RESID 34 (E): 3.750 0.063 1.719 0.939 -0.167 ----- RESID 35 (V): 0.238 -0.131 1.439 1.135 -1.000 ----- RESID 36 (I): -1.768 -0.174 3.771 0.494 -1.244 ----- RESID 37 (A): -0.858 0.187 4.736 0.210 -0.039 ----- RESID 38 (V): 2.415 -0.064 3.307 1.200 -0.295 ----- RESID 39 (L): -0.144 -0.099 4.007 1.107 -1.186 ----- RESID 40 (Q): 1.683 -0.110 4.188 0.618 -0.422 ----- RESID 41 (M): 0.778 -0.152 0.087 0.539 -1.037 ----- RESID 42 (H): 1.297 -0.119 -3.130 -1.635 -2.490 ----- RESID 43 (N): -2.410 -0.060 -1.240 0.166 0.472 ----- RESID 44 (I): 0.160 -0.145 -0.476 0.470 -0.338 ----- RESID 45 (E): 0.648 -0.089 -0.614 -0.535 0.254 ----- RESID 46 (A): -2.562 0.351 -0.686 -0.433 3.053 ----- RESID 47 (N): -5.681 0.011 -1.934 -0.795 -0.930 ----- RESID 48 (K): -0.385 0.048 -1.103 -1.097 0.822 ----- RESID 49 (I): 6.463 -0.198 1.199 -0.197 -0.225 ----- RESID 50 (D): 0.971 -1.184 1.912 0.192 -1.451 ----- RESID 51 (S): 3.132 0.003 1.958 -0.195 -1.998 ----- RESID 52 (G): 1.329 ----- 3.535 -0.382 ----- ----- RESID 53 (K): ----- -0.071 2.323 1.042 0.460 ----- RESID 54 (L): -1.175 -0.233 1.423 -0.474 -3.305 ----- RESID 55 (G): -0.668 ----- 0.012 -0.965 ----- ----- RESID 56 (Y): -3.171 0.086 2.727 0.681 -0.588 ----- RESID 57 (S): -2.338 0.421 -0.877 -0.880 -1.630 ----- RESID 58 (I): -0.387 0.603 0.752 -2.384 1.533 ----- RESID 59 (T): -4.221 0.597 -1.111 -1.742 1.086 ----- RESID 60 (V): -8.699 0.089 -0.655 0.132 1.040 ----- RESID 61 (A): 3.792 0.404 3.982 -0.190 0.358 ----- RESID 62 (E): 1.027 -0.080 -1.483 1.410 -0.113 ----- RESID 63 (P): ----- 0.177 0.760 -0.033 -0.148 ----- RESID 64 (D): -3.076 0.327 -0.604 -0.682 2.700 ----- RESID 65 (F): 0.136 -0.238 -0.749 2.576 1.007 ----- RESID 66 (T): -2.683 -0.197 1.912 0.469 -0.290 ----- RESID 67 (A): 2.159 0.290 1.602 -0.031 0.597 ----- RESID 68 (A): -1.509 -0.054 1.606 0.664 1.886 ----- RESID 69 (V): -2.764 -0.137 0.940 -0.423 0.893 ----- RESID 70 (Y): -0.594 -0.189 1.959 -1.031 0.201 ----- RESID 71 (W): -1.951 0.201 1.710 -0.110 0.655 ----- RESID 72 (I): -4.548 0.643 0.278 -1.254 0.849 ----- RESID 73 (K): 0.983 0.026 1.510 -0.277 0.505 ----- RESID 74 (T): -3.346 -0.232 -0.702 -1.143 0.232 ----- RESID 75 (Y): 0.830 -0.114 -1.347 -0.591 -0.853 ----- DATA CS_STAT_INFO N RMS: 2.869 ppm Count: 54 Average Difference: 0.743 +/- 2.797 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 56 Average Difference: -0.022 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 2.087 ppm Count: 56 Average Difference: -1.026 +/- 1.834 ppm DATA CS_STAT_INFO CA RMS: 0.973 ppm Count: 56 Average Difference: 0.007 +/- 0.982 ppm DATA CS_STAT_INFO CB RMS: 1.369 ppm Count: 53 Average Difference: -0.137 +/- 1.375 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 20 (D): N 121.855 121.855 118.207 3.648 RESID 20 (D): HA 4.824 4.824 4.604 0.220 RESID 20 (D): C 176.378 176.378 175.318 1.060 RESID 20 (D): CA 54.063 54.063 53.750 0.313 RESID 20 (D): CB 41.753 41.753 41.149 0.604 RESID 21 (K): N 121.556 121.556 121.117 0.439 RESID 21 (K): HA 4.493 4.493 4.280 0.213 RESID 21 (K): C 175.887 175.887 175.855 0.032 RESID 21 (K): CA 54.395 54.395 54.791 -0.396 RESID 21 (K): CB 35.006 35.006 32.263 2.743 RESID 22 (D): N 123.097 123.097 125.733 -2.636 RESID 22 (D): HA 4.558 4.558 4.433 0.125 RESID 22 (D): C 175.402 175.402 175.988 -0.586 RESID 22 (D): CA 55.514 55.514 55.463 0.051 RESID 22 (D): CB 40.854 40.854 40.543 0.311 RESID 23 (L): N 126.265 126.265 125.833 0.432 RESID 23 (L): HA 4.680 4.680 4.678 0.002 RESID 23 (L): C 176.338 176.338 176.321 0.017 RESID 23 (L): CA 56.204 56.204 56.282 -0.078 RESID 23 (L): CB 45.211 45.211 43.503 1.708 RESID 24 (L): N 114.484 114.484 118.360 -3.876 RESID 24 (L): HA 4.789 4.789 4.648 0.141 RESID 24 (L): C 174.976 174.976 175.472 -0.496 RESID 24 (L): CA 53.674 53.674 54.123 -0.449 RESID 24 (L): CB 49.345 49.345 43.374 5.971 RESID 25 (K): N 118.529 118.529 123.700 -5.171 RESID 25 (K): HA 4.994 4.994 4.827 0.167 RESID 25 (K): C 176.242 176.242 177.025 -0.783 RESID 25 (K): CA 55.210 55.210 55.494 -0.284 RESID 25 (K): CB 35.992 35.992 33.059 2.933 RESID 26 (G): N 107.756 107.756 111.956 -4.200 RESID 26 (G): C 176.034 176.034 173.766 2.268 RESID 26 (G): CA 46.394 46.394 45.311 1.083 RESID 27 (L): N 120.147 120.147 122.482 -2.335 RESID 27 (L): HA 4.601 4.601 4.584 0.017 RESID 27 (L): C 179.874 179.874 175.703 4.171 RESID 27 (L): CA 54.325 54.325 54.157 0.168 RESID 27 (L): CB 43.622 43.622 43.143 0.479 RESID 28 (D): N 119.966 119.966 122.922 -2.956 RESID 28 (D): HA 5.096 5.096 4.982 0.114 RESID 28 (D): C 177.406 177.406 177.005 0.401 RESID 28 (D): CA 52.835 52.835 53.460 -0.625 RESID 28 (D): CB 41.180 41.180 42.898 -1.718 RESID 29 (Q): N 118.219 118.219 119.565 -1.346 RESID 29 (Q): HA 2.969 2.969 3.892 -0.923 RESID 29 (Q): C 178.379 178.379 177.869 0.510 RESID 29 (Q): CA 59.978 59.978 59.285 0.694 RESID 29 (Q): CB 28.897 28.897 28.519 0.378 RESID 30 (E): N 118.429 118.429 116.952 1.477 RESID 30 (E): HA 3.986 3.986 4.007 -0.021 RESID 30 (E): C 182.812 182.812 178.199 4.613 RESID 30 (E): CA 59.730 59.730 58.528 1.202 RESID 30 (E): CB 28.936 28.936 29.085 -0.149 RESID 31 (Q): N 120.672 120.672 119.655 1.017 RESID 31 (Q): HA 4.068 4.068 4.204 -0.136 RESID 31 (Q): C 180.864 180.864 178.097 2.767 RESID 31 (Q): CA 58.612 58.612 57.720 0.892 RESID 31 (Q): CB 29.844 29.844 29.072 0.772 RESID 32 (A): N 120.200 120.200 123.024 -2.824 RESID 32 (A): HA 3.771 3.771 4.008 -0.237 RESID 32 (A): C 180.339 180.339 178.848 1.491 RESID 32 (A): CA 55.122 55.122 54.413 0.709 RESID 32 (A): CB 17.289 17.289 17.989 -0.700 RESID 33 (N): N 115.507 115.507 117.362 -1.855 RESID 33 (N): HA 4.292 4.292 4.301 -0.009 RESID 33 (N): C 180.713 180.713 177.020 3.693 RESID 33 (N): CA 55.479 55.479 56.812 -1.333 RESID 33 (N): CB 37.104 37.104 38.228 -1.124 RESID 34 (E): N 122.826 122.826 118.800 4.026 RESID 34 (E): HA 4.083 4.083 4.017 0.066 RESID 34 (E): C 180.367 180.367 178.674 1.693 RESID 34 (E): CA 59.486 59.486 58.989 0.497 RESID 34 (E): CB 29.370 29.370 29.264 0.106 RESID 35 (V): N 119.909 119.909 118.845 1.064 RESID 35 (V): HA 3.373 3.373 3.740 -0.367 RESID 35 (V): C 179.502 179.502 177.662 1.840 RESID 35 (V): CA 66.809 66.809 64.358 2.451 RESID 35 (V): CB 31.000 31.000 31.820 -0.820 RESID 36 (I): N 118.626 118.626 120.990 -2.364 RESID 36 (I): HA 3.514 3.514 3.594 -0.080 RESID 36 (I): C 180.436 180.436 176.982 3.454 RESID 36 (I): CA 64.355 64.355 64.778 -0.423 RESID 36 (I): CB 36.534 36.534 37.718 -1.184 RESID 37 (A): N 122.361 122.361 122.059 0.302 RESID 37 (A): HA 4.145 4.145 4.029 0.116 RESID 37 (A): C 183.902 183.902 179.551 4.351 RESID 37 (A): CA 55.433 55.433 54.936 0.497 RESID 37 (A): CB 17.807 17.807 18.150 -0.343 RESID 38 (V): N 120.987 120.987 119.499 1.488 RESID 38 (V): HA 3.630 3.630 3.428 0.202 RESID 38 (V): C 180.529 180.529 177.797 2.732 RESID 38 (V): CA 66.453 66.453 65.922 0.531 RESID 38 (V): CB 31.763 31.763 31.594 0.169 RESID 39 (L): N 119.408 119.408 118.962 0.446 RESID 39 (L): HA 3.929 3.929 3.991 -0.062 RESID 39 (L): C 183.063 183.063 179.492 3.571 RESID 39 (L): CA 58.544 58.544 57.365 1.179 RESID 39 (L): CB 39.409 39.409 40.484 -1.075 RESID 40 (Q): N 121.514 121.514 117.428 4.086 RESID 40 (Q): HA 3.928 3.928 4.053 -0.125 RESID 40 (Q): C 183.366 183.366 179.299 4.067 RESID 40 (Q): CA 59.324 59.324 58.458 0.866 RESID 40 (Q): CB 28.254 28.254 28.555 -0.301 RESID 41 (M): N 119.672 119.672 119.338 0.334 RESID 41 (M): HA 4.032 4.032 4.202 -0.170 RESID 41 (M): C 177.125 177.125 176.924 0.201 RESID 41 (M): CA 57.763 57.763 58.002 -0.239 RESID 41 (M): CB 31.579 31.579 32.700 -1.121 RESID 42 (H): N 115.329 115.329 113.950 1.379 RESID 42 (H): HA 4.371 4.371 4.479 -0.108 RESID 42 (H): C 171.216 171.216 173.980 -2.764 RESID 42 (H): CA 54.601 54.601 54.822 -0.221 RESID 42 (H): CB 27.399 27.399 29.730 -2.331 RESID 43 (N): N 112.995 112.995 116.584 -3.589 RESID 43 (N): HA 4.293 4.293 4.306 -0.013 RESID 43 (N): C 173.011 173.011 174.360 -1.349 RESID 43 (N): CA 54.571 54.571 54.118 0.453 RESID 43 (N): CB 36.981 36.981 37.345 -0.364 RESID 44 (I): N 120.077 120.077 119.455 0.622 RESID 44 (I): HA 4.225 4.225 4.463 -0.238 RESID 44 (I): C 174.630 174.630 174.961 -0.331 RESID 44 (I): CA 60.469 60.469 60.005 0.464 RESID 44 (I): CB 39.933 39.933 40.096 -0.163 RESID 45 (E): N 129.083 129.083 128.160 0.923 RESID 45 (E): HA 4.144 4.144 4.303 -0.159 RESID 45 (E): C 174.368 174.368 175.181 -0.813 RESID 45 (E): CA 56.121 56.121 56.527 -0.406 RESID 45 (E): CB 29.979 29.979 29.522 0.457 RESID 46 (A): N 127.014 127.014 128.802 -1.788 RESID 46 (A): HA 5.087 5.087 4.758 0.329 RESID 46 (A): C 175.515 175.515 176.787 -1.272 RESID 46 (A): CA 50.426 50.426 50.892 -0.466 RESID 46 (A): CB 23.581 23.581 20.942 2.639 RESID 47 (N): N 117.293 117.293 120.285 -2.992 RESID 47 (N): HA 5.059 5.059 4.987 0.072 RESID 47 (N): C 172.618 172.618 173.465 -0.847 RESID 47 (N): CA 51.733 51.733 52.373 -0.640 RESID 47 (N): CB 41.163 41.163 42.120 -0.957 RESID 48 (K): N 121.209 121.209 122.583 -1.374 RESID 48 (K): HA 5.302 5.302 4.751 0.551 RESID 48 (K): C 175.186 175.186 176.351 -1.165 RESID 48 (K): CA 54.377 54.377 55.306 -0.930 RESID 48 (K): CB 34.817 34.817 32.725 2.092 RESID 49 (I): N 127.508 127.508 125.199 2.309 RESID 49 (I): HA 4.335 4.335 4.642 -0.307 RESID 49 (I): C 175.247 175.247 174.226 1.021 RESID 49 (I): CA 59.683 59.683 60.089 -0.406 RESID 49 (I): CB 39.941 39.941 39.390 0.551 RESID 50 (D): N 127.775 127.775 126.104 1.671 RESID 50 (D): HA 3.854 3.854 5.519 -1.665 RESID 50 (D): C 177.327 177.327 175.446 1.881 RESID 50 (D): CA 53.639 53.639 52.304 1.335 RESID 50 (D): CB 40.857 40.857 42.879 -2.022 RESID 51 (S): N 123.948 123.948 116.408 7.540 RESID 51 (S): HA 4.660 4.660 4.586 0.074 RESID 51 (S): C 177.258 177.258 175.317 1.941 RESID 51 (S): CA 57.111 57.111 57.362 -0.251 RESID 51 (S): CB 63.271 63.271 65.417 -2.146 RESID 52 (G): N 112.626 112.626 110.900 1.726 RESID 52 (G): C 178.261 178.261 174.616 3.645 RESID 52 (G): CA 46.450 46.450 46.867 -0.417 RESID 53 (K): HA 4.119 4.119 4.212 -0.093 RESID 53 (K): C 178.526 178.526 176.420 2.106 RESID 53 (K): CA 58.349 58.349 57.627 0.722 RESID 53 (K): CB 32.038 32.038 31.825 0.213 RESID 54 (L): N 117.133 117.133 119.304 -2.171 RESID 54 (L): HA 4.309 4.309 4.415 -0.106 RESID 54 (L): C 178.832 178.832 177.083 1.749 RESID 54 (L): CA 54.958 54.958 55.023 -0.065 RESID 54 (L): CB 41.155 41.155 44.270 -3.115 RESID 55 (G): N 106.946 106.946 107.449 -0.503 RESID 55 (G): C 172.511 172.511 172.788 -0.277 RESID 55 (G): CA 44.519 44.519 45.112 -0.593 RESID 56 (Y): N 119.500 119.500 122.165 -2.665 RESID 56 (Y): HA 5.267 5.267 5.142 0.125 RESID 56 (Y): C 177.412 177.412 175.000 2.412 RESID 56 (Y): CA 57.986 57.986 57.459 0.527 RESID 56 (Y): CB 40.838 40.838 40.806 0.032 RESID 57 (S): N 114.460 114.460 117.268 -2.808 RESID 57 (S): HA 5.386 5.386 4.836 0.550 RESID 57 (S): C 171.818 171.818 173.026 -1.208 RESID 57 (S): CA 55.817 55.817 56.286 -0.469 RESID 57 (S): CB 65.566 65.566 66.192 -0.626 RESID 58 (I): N 121.240 121.240 122.651 -1.411 RESID 58 (I): HA 5.538 5.538 4.742 0.796 RESID 58 (I): C 176.822 176.822 175.550 1.272 RESID 58 (I): CA 57.040 57.040 59.295 -2.255 RESID 58 (I): CB 39.157 39.157 37.079 2.078 RESID 59 (T): N 118.505 118.505 123.080 -4.575 RESID 59 (T): HA 5.435 5.435 4.769 0.666 RESID 59 (T): C 172.703 172.703 173.721 -1.018 RESID 59 (T): CA 58.889 58.889 60.355 -1.466 RESID 59 (T): CB 71.574 71.574 70.054 1.520 RESID 60 (V): N 111.299 111.299 121.527 -10.228 RESID 60 (V): HA 4.787 4.787 5.300 -0.513 RESID 60 (V): C 173.802 173.802 175.347 -1.545 RESID 60 (V): CA 58.594 58.594 58.541 0.053 RESID 60 (V): CB 36.560 36.560 34.879 1.681 RESID 61 (A): N 125.688 125.688 121.399 4.289 RESID 61 (A): HA 4.678 4.678 4.135 0.543 RESID 61 (A): C 182.244 182.244 178.771 3.473 RESID 61 (A): CA 52.304 52.304 53.100 -0.796 RESID 61 (A): CB 19.742 19.742 19.247 0.496 RESID 62 (E): N 122.612 122.612 123.369 -0.757 RESID 62 (E): HA 3.970 3.970 4.067 -0.097 RESID 62 (E): C 175.922 175.922 176.951 -1.029 RESID 62 (E): CA 62.328 62.328 61.283 1.045 RESID 62 (E): CB 27.421 27.421 28.584 -1.163 RESID 63 (P): HA 4.486 4.486 4.425 0.061 RESID 63 (P): C 178.721 178.721 177.756 0.965 RESID 63 (P): CA 65.517 65.517 64.689 0.828 RESID 63 (P): CB 31.124 31.124 31.476 -0.352 RESID 64 (D): N 115.002 115.002 118.665 -3.663 RESID 64 (D): HA 4.994 4.994 4.695 0.299 RESID 64 (D): C 176.565 176.565 176.786 -0.221 RESID 64 (D): CA 54.701 54.701 55.290 -0.589 RESID 64 (D): CB 43.082 43.082 40.754 2.328 RESID 65 (F): N 122.010 122.010 121.401 0.609 RESID 65 (F): HA 3.926 3.926 4.169 -0.243 RESID 65 (F): C 175.918 175.918 176.426 -0.508 RESID 65 (F): CA 63.611 63.611 60.683 2.928 RESID 65 (F): CB 40.354 40.354 39.127 1.227 RESID 66 (T): N 112.195 112.195 114.872 -2.677 RESID 66 (T): HA 3.660 3.660 3.754 -0.094 RESID 66 (T): C 178.106 178.106 176.056 2.050 RESID 66 (T): CA 66.742 66.742 66.179 0.563 RESID 66 (T): CB 68.412 68.412 68.702 -0.290 RESID 67 (A): N 124.955 124.955 122.306 2.649 RESID 67 (A): HA 4.044 4.044 3.668 0.376 RESID 67 (A): C 180.268 180.268 178.530 1.738 RESID 67 (A): CA 54.618 54.618 54.352 0.266 RESID 67 (A): CB 18.408 18.408 17.919 0.489 RESID 68 (A): N 119.593 119.593 121.279 -1.686 RESID 68 (A): HA 3.966 3.966 3.822 0.144 RESID 68 (A): C 181.033 181.033 179.306 1.727 RESID 68 (A): CA 55.623 55.623 54.944 0.679 RESID 68 (A): CB 19.802 19.802 18.154 1.648 RESID 69 (V): N 115.582 115.582 117.319 -1.737 RESID 69 (V): HA 3.257 3.257 3.285 -0.029 RESID 69 (V): C 179.000 179.000 177.932 1.068 RESID 69 (V): CA 66.077 66.077 66.184 -0.107 RESID 69 (V): CB 31.684 31.684 31.286 0.398 RESID 70 (Y): N 118.722 118.722 118.241 0.481 RESID 70 (Y): HA 3.805 3.805 4.167 -0.362 RESID 70 (Y): C 180.084 180.084 177.293 2.791 RESID 70 (Y): CA 61.459 61.459 60.968 0.491 RESID 70 (Y): CB 37.712 37.712 37.711 0.001 RESID 71 (W): N 117.180 117.180 119.588 -2.408 RESID 71 (W): HA 4.482 4.482 4.483 -0.001 RESID 71 (W): C 180.643 180.643 179.286 1.357 RESID 71 (W): CA 58.833 58.833 58.231 0.602 RESID 71 (W): CB 30.133 30.133 29.707 0.426 RESID 72 (I): N 113.422 113.422 119.173 -5.751 RESID 72 (I): HA 4.452 4.452 3.844 0.608 RESID 72 (I): C 178.490 178.490 178.216 0.274 RESID 72 (I): CA 61.563 61.563 62.832 -1.269 RESID 72 (I): CB 37.491 37.491 36.227 1.264 RESID 73 (K): N 120.911 120.911 119.776 1.135 RESID 73 (K): HA 4.177 4.177 4.223 -0.046 RESID 73 (K): C 179.460 179.460 177.775 1.685 RESID 73 (K): CA 58.310 58.310 58.114 0.196 RESID 73 (K): CB 32.247 32.247 31.665 0.582 RESID 74 (T): N 110.017 110.017 113.702 -3.685 RESID 74 (T): HA 4.140 4.140 4.431 -0.291 RESID 74 (T): C 174.574 174.574 173.966 0.608 RESID 74 (T): CA 63.019 63.019 63.037 -0.018 RESID 74 (T): CB 69.394 69.394 69.455 -0.061 RESID 75 (Y): N 122.005 122.005 125.573 -3.568 RESID 75 (Y): HA 4.468 4.468 4.468 -0.000 RESID 75 (Y): C 174.634 174.634 174.345 0.289 RESID 75 (Y): CA 58.964 58.964 57.224 1.740 RESID 75 (Y): CB 38.945 38.945 37.552 1.393 N HA C CA CB H RESID 21 (K): 0.439 0.213 0.032 -0.396 2.743 ----- RESID 22 (D): -2.636 0.125 -0.586 0.051 0.311 ----- RESID 23 (L): 0.432 0.002 0.017 -0.078 1.708 ----- RESID 24 (L): -3.876 0.141 -0.496 -0.449 5.971 ----- RESID 25 (K): -5.171 0.167 -0.783 -0.284 2.933 ----- RESID 26 (G): -4.200 ----- 2.268 1.083 ----- ----- RESID 27 (L): -2.335 0.017 4.171 0.168 0.479 ----- RESID 28 (D): -2.956 0.114 0.401 -0.625 -1.718 ----- RESID 29 (Q): -1.346 -0.923 0.510 0.694 0.378 ----- RESID 30 (E): 1.477 -0.021 4.613 1.202 -0.149 ----- RESID 31 (Q): 1.017 -0.136 2.767 0.892 0.772 ----- RESID 32 (A): -2.824 -0.237 1.491 0.709 -0.700 ----- RESID 33 (N): -1.855 -0.009 3.693 -1.333 -1.124 ----- RESID 34 (E): 4.026 0.066 1.693 0.497 0.106 ----- RESID 35 (V): 1.064 -0.367 1.840 2.451 -0.820 ----- RESID 36 (I): -2.364 -0.080 3.454 -0.423 -1.184 ----- RESID 37 (A): 0.302 0.116 4.351 0.497 -0.343 ----- RESID 38 (V): 1.488 0.202 2.732 0.531 0.169 ----- RESID 39 (L): 0.446 -0.062 3.571 1.179 -1.075 ----- RESID 40 (Q): 4.086 -0.125 4.067 0.866 -0.301 ----- RESID 41 (M): 0.334 -0.170 0.201 -0.239 -1.121 ----- RESID 42 (H): 1.379 -0.108 -2.764 -0.221 -2.331 ----- RESID 43 (N): -3.589 -0.013 -1.349 0.453 -0.364 ----- RESID 44 (I): 0.622 -0.238 -0.331 0.464 -0.163 ----- RESID 45 (E): 0.923 -0.159 -0.813 -0.406 0.457 ----- RESID 46 (A): -1.788 0.329 -1.272 -0.466 2.639 ----- RESID 47 (N): -2.992 0.072 -0.847 -0.640 -0.957 ----- RESID 48 (K): -1.374 0.551 -1.165 -0.930 2.092 ----- RESID 49 (I): 2.309 -0.307 1.021 -0.406 0.551 ----- RESID 50 (D): 1.671 -1.665 1.881 1.335 -2.022 ----- RESID 51 (S): 7.540 0.074 1.941 -0.251 -2.146 ----- RESID 52 (G): 1.726 ----- 3.645 -0.417 ----- ----- RESID 53 (K): ----- -0.093 2.106 0.722 0.213 ----- RESID 54 (L): -2.171 -0.106 1.749 -0.065 -3.115 ----- RESID 55 (G): -0.503 ----- -0.277 -0.593 ----- ----- RESID 56 (Y): -2.665 0.125 2.412 0.527 0.032 ----- RESID 57 (S): -2.808 0.550 -1.208 -0.469 -0.626 ----- RESID 58 (I): -1.411 0.796 1.272 -2.255 2.078 ----- RESID 59 (T): -4.575 0.666 -1.018 -1.466 1.520 ----- RESID 60 (V): -10.228 -0.513 -1.545 0.053 1.681 ----- RESID 61 (A): 4.289 0.543 3.473 -0.796 0.496 ----- RESID 62 (E): -0.757 -0.097 -1.029 1.045 -1.163 ----- RESID 63 (P): ----- 0.061 0.965 0.828 -0.352 ----- RESID 64 (D): -3.663 0.299 -0.221 -0.589 2.328 ----- RESID 65 (F): 0.609 -0.243 -0.508 2.928 1.227 ----- RESID 66 (T): -2.677 -0.094 2.050 0.563 -0.290 ----- RESID 67 (A): 2.649 0.376 1.738 0.266 0.489 ----- RESID 68 (A): -1.686 0.144 1.727 0.679 1.648 ----- RESID 69 (V): -1.737 -0.029 1.068 -0.107 0.398 ----- RESID 70 (Y): 0.481 -0.362 2.791 0.491 0.001 ----- RESID 71 (W): -2.408 -0.001 1.357 0.602 0.426 ----- RESID 72 (I): -5.751 0.608 0.274 -1.269 1.264 ----- RESID 73 (K): 1.135 -0.046 1.685 0.196 0.582 ----- RESID 74 (T): -3.685 -0.291 0.608 -0.018 -0.061 ----- RESID 75 (Y): -3.568 -0.000 0.289 1.740 1.393 ----- DATA CS_STAT_INFO N RMS: 3.097 ppm Count: 54 Average Difference: 0.843 +/- 3.008 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 56 Average Difference: -0.019 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 2.062 ppm Count: 56 Average Difference: -1.085 +/- 1.769 ppm DATA CS_STAT_INFO CA RMS: 0.913 ppm Count: 56 Average Difference: -0.158 +/- 0.908 ppm DATA CS_STAT_INFO CB RMS: 1.555 ppm Count: 53 Average Difference: -0.294 +/- 1.542 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 20 (D): N 121.855 121.855 119.139 2.716 RESID 20 (D): HA 4.824 4.824 4.812 0.012 RESID 20 (D): C 176.378 176.378 175.333 1.045 RESID 20 (D): CA 54.063 54.063 53.256 0.807 RESID 20 (D): CB 41.753 41.753 40.543 1.210 RESID 21 (K): N 121.556 121.556 121.831 -0.275 RESID 21 (K): HA 4.493 4.493 4.505 -0.012 RESID 21 (K): C 175.887 175.887 176.461 -0.574 RESID 21 (K): CA 54.395 54.395 55.105 -0.710 RESID 21 (K): CB 35.006 35.006 33.325 1.681 RESID 22 (D): N 123.097 123.097 127.195 -4.098 RESID 22 (D): HA 4.558 4.558 4.591 -0.033 RESID 22 (D): C 175.402 175.402 175.461 -0.059 RESID 22 (D): CA 55.514 55.514 54.985 0.529 RESID 22 (D): CB 40.854 40.854 40.436 0.418 RESID 23 (L): N 126.265 126.265 125.346 0.919 RESID 23 (L): HA 4.680 4.680 4.484 0.196 RESID 23 (L): C 176.338 176.338 175.578 0.760 RESID 23 (L): CA 56.204 56.204 55.201 1.003 RESID 23 (L): CB 45.211 45.211 43.649 1.562 RESID 24 (L): N 114.484 114.484 117.380 -2.896 RESID 24 (L): HA 4.789 4.789 4.649 0.140 RESID 24 (L): C 174.976 174.976 175.106 -0.130 RESID 24 (L): CA 53.674 53.674 53.335 0.339 RESID 24 (L): CB 49.345 49.345 45.193 4.152 RESID 25 (K): N 118.529 118.529 120.185 -1.656 RESID 25 (K): HA 4.994 4.994 4.433 0.561 RESID 25 (K): C 176.242 176.242 176.254 -0.012 RESID 25 (K): CA 55.210 55.210 55.650 -0.440 RESID 25 (K): CB 35.992 35.992 33.858 2.134 RESID 26 (G): N 107.756 107.756 112.757 -5.001 RESID 26 (G): C 176.034 176.034 174.687 1.347 RESID 26 (G): CA 46.394 46.394 45.962 0.432 RESID 27 (L): N 120.147 120.147 120.887 -0.740 RESID 27 (L): HA 4.601 4.601 4.568 0.033 RESID 27 (L): C 179.874 179.874 176.031 3.843 RESID 27 (L): CA 54.325 54.325 55.429 -1.104 RESID 27 (L): CB 43.622 43.622 43.234 0.388 RESID 28 (D): N 119.966 119.966 120.746 -0.780 RESID 28 (D): HA 5.096 5.096 5.126 -0.030 RESID 28 (D): C 177.406 177.406 176.756 0.650 RESID 28 (D): CA 52.835 52.835 53.081 -0.247 RESID 28 (D): CB 41.180 41.180 43.940 -2.760 RESID 29 (Q): N 118.219 118.219 121.524 -3.305 RESID 29 (Q): HA 2.969 2.969 3.794 -0.825 RESID 29 (Q): C 178.379 178.379 177.507 0.872 RESID 29 (Q): CA 59.978 59.978 59.556 0.422 RESID 29 (Q): CB 28.897 28.897 28.469 0.428 RESID 30 (E): N 118.429 118.429 117.249 1.180 RESID 30 (E): HA 3.986 3.986 4.031 -0.045 RESID 30 (E): C 182.812 182.812 179.019 3.793 RESID 30 (E): CA 59.730 59.730 59.014 0.716 RESID 30 (E): CB 28.936 28.936 28.916 0.020 RESID 31 (Q): N 120.672 120.672 119.898 0.774 RESID 31 (Q): HA 4.068 4.068 4.272 -0.204 RESID 31 (Q): C 180.864 180.864 178.462 2.402 RESID 31 (Q): CA 58.612 58.612 58.229 0.383 RESID 31 (Q): CB 29.844 29.844 28.990 0.854 RESID 32 (A): N 120.200 120.200 121.939 -1.739 RESID 32 (A): HA 3.771 3.771 4.015 -0.244 RESID 32 (A): C 180.339 180.339 178.788 1.551 RESID 32 (A): CA 55.122 55.122 54.451 0.671 RESID 32 (A): CB 17.289 17.289 18.054 -0.765 RESID 33 (N): N 115.507 115.507 117.220 -1.713 RESID 33 (N): HA 4.292 4.292 4.351 -0.059 RESID 33 (N): C 180.713 180.713 177.464 3.249 RESID 33 (N): CA 55.479 55.479 56.880 -1.401 RESID 33 (N): CB 37.104 37.104 38.435 -1.331 RESID 34 (E): N 122.826 122.826 119.684 3.142 RESID 34 (E): HA 4.083 4.083 4.079 0.004 RESID 34 (E): C 180.367 180.367 179.001 1.366 RESID 34 (E): CA 59.486 59.486 59.142 0.345 RESID 34 (E): CB 29.370 29.370 29.762 -0.392 RESID 35 (V): N 119.909 119.909 119.862 0.047 RESID 35 (V): HA 3.373 3.373 3.512 -0.139 RESID 35 (V): C 179.502 179.502 177.808 1.694 RESID 35 (V): CA 66.809 66.809 66.532 0.277 RESID 35 (V): CB 31.000 31.000 31.461 -0.461 RESID 36 (I): N 118.626 118.626 119.670 -1.044 RESID 36 (I): HA 3.514 3.514 3.617 -0.103 RESID 36 (I): C 180.436 180.436 176.912 3.524 RESID 36 (I): CA 64.355 64.355 64.206 0.149 RESID 36 (I): CB 36.534 36.534 37.669 -1.135 RESID 37 (A): N 122.361 122.361 122.602 -0.241 RESID 37 (A): HA 4.145 4.145 3.967 0.178 RESID 37 (A): C 183.902 183.902 179.200 4.702 RESID 37 (A): CA 55.433 55.433 55.541 -0.108 RESID 37 (A): CB 17.807 17.807 17.713 0.094 RESID 38 (V): N 120.987 120.987 119.482 1.505 RESID 38 (V): HA 3.630 3.630 3.358 0.272 RESID 38 (V): C 180.529 180.529 177.691 2.838 RESID 38 (V): CA 66.453 66.453 65.639 0.814 RESID 38 (V): CB 31.763 31.763 31.528 0.235 RESID 39 (L): N 119.408 119.408 118.871 0.537 RESID 39 (L): HA 3.929 3.929 3.981 -0.052 RESID 39 (L): C 183.063 183.063 179.258 3.805 RESID 39 (L): CA 58.544 58.544 56.843 1.701 RESID 39 (L): CB 39.409 39.409 40.558 -1.149 RESID 40 (Q): N 121.514 121.514 119.637 1.877 RESID 40 (Q): HA 3.928 3.928 4.034 -0.106 RESID 40 (Q): C 183.366 183.366 179.208 4.158 RESID 40 (Q): CA 59.324 59.324 58.777 0.547 RESID 40 (Q): CB 28.254 28.254 28.975 -0.721 RESID 41 (M): N 119.672 119.672 114.727 4.945 RESID 41 (M): HA 4.032 4.032 4.337 -0.305 RESID 41 (M): C 177.125 177.125 176.902 0.223 RESID 41 (M): CA 57.763 57.763 57.699 0.064 RESID 41 (M): CB 31.579 31.579 32.381 -0.802 RESID 42 (H): N 115.329 115.329 116.159 -0.830 RESID 42 (H): HA 4.371 4.371 4.480 -0.109 RESID 42 (H): C 171.216 171.216 174.330 -3.114 RESID 42 (H): CA 54.601 54.601 55.260 -0.659 RESID 42 (H): CB 27.399 27.399 29.654 -2.255 RESID 43 (N): N 112.995 112.995 114.828 -1.833 RESID 43 (N): HA 4.293 4.293 4.342 -0.049 RESID 43 (N): C 173.011 173.011 174.379 -1.368 RESID 43 (N): CA 54.571 54.571 54.635 -0.063 RESID 43 (N): CB 36.981 36.981 36.969 0.012 RESID 44 (I): N 120.077 120.077 119.514 0.563 RESID 44 (I): HA 4.225 4.225 4.384 -0.159 RESID 44 (I): C 174.630 174.630 174.892 -0.262 RESID 44 (I): CA 60.469 60.469 59.751 0.718 RESID 44 (I): CB 39.933 39.933 40.237 -0.304 RESID 45 (E): N 129.083 129.083 128.791 0.292 RESID 45 (E): HA 4.144 4.144 4.190 -0.046 RESID 45 (E): C 174.368 174.368 174.906 -0.538 RESID 45 (E): CA 56.121 56.121 56.594 -0.473 RESID 45 (E): CB 29.979 29.979 29.431 0.548 RESID 46 (A): N 127.014 127.014 129.394 -2.380 RESID 46 (A): HA 5.087 5.087 4.969 0.118 RESID 46 (A): C 175.515 175.515 176.339 -0.824 RESID 46 (A): CA 50.426 50.426 50.685 -0.259 RESID 46 (A): CB 23.581 23.581 21.128 2.453 RESID 47 (N): N 117.293 117.293 122.072 -4.779 RESID 47 (N): HA 5.059 5.059 4.996 0.063 RESID 47 (N): C 172.618 172.618 174.185 -1.567 RESID 47 (N): CA 51.733 51.733 52.612 -0.879 RESID 47 (N): CB 41.163 41.163 42.754 -1.591 RESID 48 (K): N 121.209 121.209 123.847 -2.638 RESID 48 (K): HA 5.302 5.302 4.825 0.477 RESID 48 (K): C 175.186 175.186 176.312 -1.126 RESID 48 (K): CA 54.377 54.377 55.514 -1.137 RESID 48 (K): CB 34.817 34.817 33.559 1.258 RESID 49 (I): N 127.508 127.508 125.143 2.365 RESID 49 (I): HA 4.335 4.335 4.473 -0.138 RESID 49 (I): C 175.247 175.247 174.043 1.204 RESID 49 (I): CA 59.683 59.683 60.526 -0.843 RESID 49 (I): CB 39.941 39.941 38.331 1.610 RESID 50 (D): N 127.775 127.775 129.236 -1.461 RESID 50 (D): HA 3.854 3.854 5.308 -1.454 RESID 50 (D): C 177.327 177.327 175.459 1.868 RESID 50 (D): CA 53.639 53.639 53.188 0.451 RESID 50 (D): CB 40.857 40.857 41.768 -0.911 RESID 51 (S): N 123.948 123.948 120.971 2.977 RESID 51 (S): HA 4.660 4.660 4.761 -0.101 RESID 51 (S): C 177.258 177.258 175.439 1.819 RESID 51 (S): CA 57.111 57.111 57.550 -0.439 RESID 51 (S): CB 63.271 63.271 65.883 -2.612 RESID 52 (G): N 112.626 112.626 111.491 1.135 RESID 52 (G): C 178.261 178.261 174.740 3.521 RESID 52 (G): CA 46.450 46.450 46.749 -0.299 RESID 53 (K): HA 4.119 4.119 4.159 -0.040 RESID 53 (K): C 178.526 178.526 176.671 1.855 RESID 53 (K): CA 58.349 58.349 57.676 0.673 RESID 53 (K): CB 32.038 32.038 31.595 0.443 RESID 54 (L): N 117.133 117.133 118.998 -1.865 RESID 54 (L): HA 4.309 4.309 4.513 -0.204 RESID 54 (L): C 178.832 178.832 176.536 2.296 RESID 54 (L): CA 54.958 54.958 54.649 0.309 RESID 54 (L): CB 41.155 41.155 44.629 -3.474 RESID 55 (G): N 106.946 106.946 107.423 -0.477 RESID 55 (G): C 172.511 172.511 172.610 -0.099 RESID 55 (G): CA 44.519 44.519 44.850 -0.331 RESID 56 (Y): N 119.500 119.500 122.854 -3.354 RESID 56 (Y): HA 5.267 5.267 5.044 0.223 RESID 56 (Y): C 177.412 177.412 174.504 2.908 RESID 56 (Y): CA 57.986 57.986 57.074 0.912 RESID 56 (Y): CB 40.838 40.838 40.702 0.136 RESID 57 (S): N 114.460 114.460 115.296 -0.836 RESID 57 (S): HA 5.386 5.386 4.868 0.518 RESID 57 (S): C 171.818 171.818 172.681 -0.863 RESID 57 (S): CA 55.817 55.817 56.728 -0.911 RESID 57 (S): CB 65.566 65.566 66.920 -1.354 RESID 58 (I): N 121.240 121.240 120.630 0.610 RESID 58 (I): HA 5.538 5.538 4.995 0.543 RESID 58 (I): C 176.822 176.822 175.754 1.068 RESID 58 (I): CA 57.040 57.040 59.652 -2.612 RESID 58 (I): CB 39.157 39.157 39.475 -0.318 RESID 59 (T): N 118.505 118.505 117.318 1.187 RESID 59 (T): HA 5.435 5.435 4.721 0.714 RESID 59 (T): C 172.703 172.703 172.375 0.328 RESID 59 (T): CA 58.889 58.889 60.311 -1.422 RESID 59 (T): CB 71.574 71.574 71.478 0.096 RESID 60 (V): N 111.299 111.299 118.020 -6.721 RESID 60 (V): HA 4.787 4.787 5.272 -0.485 RESID 60 (V): C 173.802 173.802 174.444 -0.642 RESID 60 (V): CA 58.594 58.594 58.411 0.183 RESID 60 (V): CB 36.560 36.560 35.211 1.349 RESID 61 (A): N 125.688 125.688 121.808 3.880 RESID 61 (A): HA 4.678 4.678 4.271 0.407 RESID 61 (A): C 182.244 182.244 177.381 4.863 RESID 61 (A): CA 52.304 52.304 52.325 -0.021 RESID 61 (A): CB 19.742 19.742 19.405 0.337 RESID 62 (E): N 122.612 122.612 119.102 3.510 RESID 62 (E): HA 3.970 3.970 4.144 -0.174 RESID 62 (E): C 175.922 175.922 177.304 -1.382 RESID 62 (E): CA 62.328 62.328 60.599 1.730 RESID 62 (E): CB 27.421 27.421 27.974 -0.553 RESID 63 (P): HA 4.486 4.486 4.481 0.005 RESID 63 (P): C 178.721 178.721 177.694 1.027 RESID 63 (P): CA 65.517 65.517 64.655 0.862 RESID 63 (P): CB 31.124 31.124 31.494 -0.369 RESID 64 (D): N 115.002 115.002 117.828 -2.826 RESID 64 (D): HA 4.994 4.994 4.677 0.317 RESID 64 (D): C 176.565 176.565 176.868 -0.303 RESID 64 (D): CA 54.701 54.701 54.943 -0.242 RESID 64 (D): CB 43.082 43.082 39.911 3.171 RESID 65 (F): N 122.010 122.010 121.053 0.957 RESID 65 (F): HA 3.926 3.926 4.133 -0.207 RESID 65 (F): C 175.918 175.918 176.620 -0.702 RESID 65 (F): CA 63.611 63.611 61.512 2.099 RESID 65 (F): CB 40.354 40.354 39.386 0.968 RESID 66 (T): N 112.195 112.195 113.533 -1.338 RESID 66 (T): HA 3.660 3.660 3.816 -0.156 RESID 66 (T): C 178.106 178.106 175.786 2.320 RESID 66 (T): CA 66.742 66.742 64.703 2.039 RESID 66 (T): CB 68.412 68.412 68.716 -0.304 RESID 67 (A): N 124.955 124.955 122.531 2.424 RESID 67 (A): HA 4.044 4.044 3.823 0.221 RESID 67 (A): C 180.268 180.268 178.530 1.738 RESID 67 (A): CA 54.618 54.618 54.097 0.521 RESID 67 (A): CB 18.408 18.408 18.167 0.241 RESID 68 (A): N 119.593 119.593 121.304 -1.711 RESID 68 (A): HA 3.966 3.966 3.934 0.032 RESID 68 (A): C 181.033 181.033 179.173 1.860 RESID 68 (A): CA 55.623 55.623 55.033 0.590 RESID 68 (A): CB 19.802 19.802 18.164 1.638 RESID 69 (V): N 115.582 115.582 117.632 -2.050 RESID 69 (V): HA 3.257 3.257 3.393 -0.136 RESID 69 (V): C 179.000 179.000 177.880 1.120 RESID 69 (V): CA 66.077 66.077 66.670 -0.593 RESID 69 (V): CB 31.684 31.684 31.569 0.115 RESID 70 (Y): N 118.722 118.722 118.941 -0.219 RESID 70 (Y): HA 3.805 3.805 4.133 -0.328 RESID 70 (Y): C 180.084 180.084 177.644 2.440 RESID 70 (Y): CA 61.459 61.459 61.519 -0.060 RESID 70 (Y): CB 37.712 37.712 37.697 0.015 RESID 71 (W): N 117.180 117.180 118.764 -1.584 RESID 71 (W): HA 4.482 4.482 4.581 -0.099 RESID 71 (W): C 180.643 180.643 177.956 2.687 RESID 71 (W): CA 58.833 58.833 58.786 0.047 RESID 71 (W): CB 30.133 30.133 29.875 0.258 RESID 72 (I): N 113.422 113.422 117.490 -4.068 RESID 72 (I): HA 4.452 4.452 3.909 0.543 RESID 72 (I): C 178.490 178.490 177.834 0.656 RESID 72 (I): CA 61.563 61.563 62.172 -0.609 RESID 72 (I): CB 37.491 37.491 37.168 0.323 RESID 73 (K): N 120.911 120.911 120.635 0.276 RESID 73 (K): HA 4.177 4.177 4.049 0.128 RESID 73 (K): C 179.460 179.460 177.703 1.757 RESID 73 (K): CA 58.310 58.310 59.203 -0.893 RESID 73 (K): CB 32.247 32.247 32.245 0.002 RESID 74 (T): N 110.017 110.017 112.187 -2.170 RESID 74 (T): HA 4.140 4.140 4.389 -0.249 RESID 74 (T): C 174.574 174.574 174.837 -0.263 RESID 74 (T): CA 63.019 63.019 63.720 -0.701 RESID 74 (T): CB 69.394 69.394 68.880 0.514 RESID 75 (Y): N 122.005 122.005 121.881 0.124 RESID 75 (Y): HA 4.468 4.468 4.451 0.017 RESID 75 (Y): C 174.634 174.634 175.859 -1.225 RESID 75 (Y): CA 58.964 58.964 59.978 -1.014 RESID 75 (Y): CB 38.945 38.945 39.458 -0.513 N HA C CA CB H RESID 21 (K): -0.275 -0.012 -0.574 -0.710 1.681 ----- RESID 22 (D): -4.098 -0.033 -0.059 0.529 0.418 ----- RESID 23 (L): 0.919 0.196 0.760 1.003 1.562 ----- RESID 24 (L): -2.896 0.140 -0.130 0.339 4.152 ----- RESID 25 (K): -1.656 0.561 -0.012 -0.440 2.134 ----- RESID 26 (G): -5.001 ----- 1.347 0.432 ----- ----- RESID 27 (L): -0.740 0.033 3.843 -1.104 0.388 ----- RESID 28 (D): -0.780 -0.030 0.650 -0.247 -2.760 ----- RESID 29 (Q): -3.305 -0.825 0.872 0.422 0.428 ----- RESID 30 (E): 1.180 -0.045 3.793 0.716 0.020 ----- RESID 31 (Q): 0.774 -0.204 2.402 0.383 0.854 ----- RESID 32 (A): -1.739 -0.244 1.551 0.671 -0.765 ----- RESID 33 (N): -1.713 -0.059 3.249 -1.401 -1.331 ----- RESID 34 (E): 3.142 0.004 1.366 0.345 -0.392 ----- RESID 35 (V): 0.047 -0.139 1.694 0.277 -0.461 ----- RESID 36 (I): -1.044 -0.103 3.524 0.149 -1.135 ----- RESID 37 (A): -0.241 0.178 4.702 -0.108 0.094 ----- RESID 38 (V): 1.505 0.272 2.838 0.814 0.235 ----- RESID 39 (L): 0.537 -0.052 3.805 1.701 -1.149 ----- RESID 40 (Q): 1.877 -0.106 4.158 0.547 -0.721 ----- RESID 41 (M): 4.945 -0.305 0.223 0.064 -0.802 ----- RESID 42 (H): -0.830 -0.109 -3.114 -0.659 -2.255 ----- RESID 43 (N): -1.833 -0.049 -1.368 -0.063 0.012 ----- RESID 44 (I): 0.563 -0.159 -0.262 0.718 -0.304 ----- RESID 45 (E): 0.292 -0.046 -0.538 -0.473 0.548 ----- RESID 46 (A): -2.380 0.118 -0.824 -0.259 2.453 ----- RESID 47 (N): -4.779 0.063 -1.567 -0.879 -1.591 ----- RESID 48 (K): -2.638 0.477 -1.126 -1.137 1.258 ----- RESID 49 (I): 2.365 -0.138 1.204 -0.843 1.610 ----- RESID 50 (D): -1.461 -1.454 1.868 0.451 -0.911 ----- RESID 51 (S): 2.977 -0.101 1.819 -0.439 -2.612 ----- RESID 52 (G): 1.135 ----- 3.521 -0.299 ----- ----- RESID 53 (K): ----- -0.040 1.855 0.673 0.443 ----- RESID 54 (L): -1.865 -0.204 2.296 0.309 -3.474 ----- RESID 55 (G): -0.477 ----- -0.099 -0.331 ----- ----- RESID 56 (Y): -3.354 0.223 2.908 0.912 0.136 ----- RESID 57 (S): -0.836 0.518 -0.863 -0.911 -1.354 ----- RESID 58 (I): 0.610 0.543 1.068 -2.612 -0.318 ----- RESID 59 (T): 1.187 0.714 0.328 -1.422 0.096 ----- RESID 60 (V): -6.721 -0.485 -0.642 0.183 1.349 ----- RESID 61 (A): 3.880 0.407 4.863 -0.021 0.337 ----- RESID 62 (E): 3.510 -0.174 -1.382 1.730 -0.553 ----- RESID 63 (P): ----- 0.005 1.027 0.862 -0.369 ----- RESID 64 (D): -2.826 0.317 -0.303 -0.242 3.171 ----- RESID 65 (F): 0.957 -0.207 -0.702 2.099 0.968 ----- RESID 66 (T): -1.338 -0.156 2.320 2.039 -0.304 ----- RESID 67 (A): 2.424 0.221 1.738 0.521 0.241 ----- RESID 68 (A): -1.711 0.032 1.860 0.590 1.638 ----- RESID 69 (V): -2.050 -0.136 1.120 -0.593 0.115 ----- RESID 70 (Y): -0.219 -0.328 2.440 -0.060 0.015 ----- RESID 71 (W): -1.584 -0.099 2.687 0.047 0.258 ----- RESID 72 (I): -4.068 0.543 0.656 -0.609 0.323 ----- RESID 73 (K): 0.276 0.128 1.757 -0.893 0.002 ----- RESID 74 (T): -2.170 -0.249 -0.263 -0.701 0.514 ----- RESID 75 (Y): 0.124 0.017 -1.225 -1.014 -0.513 ----- DATA CS_STAT_INFO N RMS: 2.427 ppm Count: 54 Average Difference: 0.531 +/- 2.391 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 56 Average Difference: -0.009 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 2.101 ppm Count: 56 Average Difference: -1.145 +/- 1.778 ppm DATA CS_STAT_INFO CA RMS: 0.879 ppm Count: 56 Average Difference: -0.033 +/- 0.886 ppm DATA CS_STAT_INFO CB RMS: 1.380 ppm Count: 53 Average Difference: -0.087 +/- 1.390 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 20 (D): N 121.855 121.855 117.579 4.276 RESID 20 (D): HA 4.824 4.824 4.275 0.549 RESID 20 (D): C 176.378 176.378 175.448 0.930 RESID 20 (D): CA 54.063 54.063 55.358 -1.294 RESID 20 (D): CB 41.753 41.753 39.880 1.873 RESID 21 (K): N 121.556 121.556 119.837 1.719 RESID 21 (K): HA 4.493 4.493 4.192 0.301 RESID 21 (K): C 175.887 175.887 176.083 -0.196 RESID 21 (K): CA 54.395 54.395 55.469 -1.074 RESID 21 (K): CB 35.006 35.006 32.474 2.532 RESID 22 (D): N 123.097 123.097 124.937 -1.840 RESID 22 (D): HA 4.558 4.558 4.553 0.005 RESID 22 (D): C 175.402 175.402 175.818 -0.416 RESID 22 (D): CA 55.514 55.514 54.915 0.599 RESID 22 (D): CB 40.854 40.854 40.480 0.374 RESID 23 (L): N 126.265 126.265 126.201 0.064 RESID 23 (L): HA 4.680 4.680 4.484 0.196 RESID 23 (L): C 176.338 176.338 175.515 0.823 RESID 23 (L): CA 56.204 56.204 55.907 0.297 RESID 23 (L): CB 45.211 45.211 43.544 1.667 RESID 24 (L): N 114.484 114.484 117.660 -3.176 RESID 24 (L): HA 4.789 4.789 4.619 0.170 RESID 24 (L): C 174.976 174.976 175.604 -0.628 RESID 24 (L): CA 53.674 53.674 53.350 0.324 RESID 24 (L): CB 49.345 49.345 44.642 4.703 RESID 25 (K): N 118.529 118.529 120.857 -2.328 RESID 25 (K): HA 4.994 4.994 4.554 0.440 RESID 25 (K): C 176.242 176.242 176.791 -0.549 RESID 25 (K): CA 55.210 55.210 55.037 0.173 RESID 25 (K): CB 35.992 35.992 33.018 2.974 RESID 26 (G): N 107.756 107.756 113.041 -5.285 RESID 26 (G): C 176.034 176.034 173.937 2.097 RESID 26 (G): CA 46.394 46.394 46.139 0.255 RESID 27 (L): N 120.147 120.147 120.602 -0.455 RESID 27 (L): HA 4.601 4.601 4.660 -0.059 RESID 27 (L): C 179.874 179.874 175.283 4.591 RESID 27 (L): CA 54.325 54.325 53.889 0.436 RESID 27 (L): CB 43.622 43.622 44.551 -0.929 RESID 28 (D): N 119.966 119.966 124.802 -4.836 RESID 28 (D): HA 5.096 5.096 4.581 0.515 RESID 28 (D): C 177.406 177.406 176.706 0.700 RESID 28 (D): CA 52.835 52.835 53.504 -0.669 RESID 28 (D): CB 41.180 41.180 42.972 -1.792 RESID 29 (Q): N 118.219 118.219 122.531 -4.312 RESID 29 (Q): HA 2.969 2.969 3.766 -0.797 RESID 29 (Q): C 178.379 178.379 177.671 0.708 RESID 29 (Q): CA 59.978 59.978 58.758 1.220 RESID 29 (Q): CB 28.897 28.897 28.415 0.482 RESID 30 (E): N 118.429 118.429 118.630 -0.201 RESID 30 (E): HA 3.986 3.986 3.964 0.022 RESID 30 (E): C 182.812 182.812 178.702 4.110 RESID 30 (E): CA 59.730 59.730 58.972 0.757 RESID 30 (E): CB 28.936 28.936 29.286 -0.350 RESID 31 (Q): N 120.672 120.672 116.498 4.174 RESID 31 (Q): HA 4.068 4.068 4.335 -0.267 RESID 31 (Q): C 180.864 180.864 178.119 2.745 RESID 31 (Q): CA 58.612 58.612 56.845 1.767 RESID 31 (Q): CB 29.844 29.844 29.041 0.803 RESID 32 (A): N 120.200 120.200 123.603 -3.403 RESID 32 (A): HA 3.771 3.771 3.971 -0.200 RESID 32 (A): C 180.339 180.339 179.021 1.318 RESID 32 (A): CA 55.122 55.122 54.480 0.642 RESID 32 (A): CB 17.289 17.289 18.152 -0.863 RESID 33 (N): N 115.507 115.507 116.837 -1.330 RESID 33 (N): HA 4.292 4.292 4.381 -0.089 RESID 33 (N): C 180.713 180.713 177.610 3.103 RESID 33 (N): CA 55.479 55.479 56.574 -1.095 RESID 33 (N): CB 37.104 37.104 38.559 -1.455 RESID 34 (E): N 122.826 122.826 117.508 5.318 RESID 34 (E): HA 4.083 4.083 4.198 -0.115 RESID 34 (E): C 180.367 180.367 178.033 2.334 RESID 34 (E): CA 59.486 59.486 58.318 1.169 RESID 34 (E): CB 29.370 29.370 29.566 -0.196 RESID 35 (V): N 119.909 119.909 119.072 0.837 RESID 35 (V): HA 3.373 3.373 3.827 -0.454 RESID 35 (V): C 179.502 179.502 177.725 1.777 RESID 35 (V): CA 66.809 66.809 65.174 1.635 RESID 35 (V): CB 31.000 31.000 32.252 -1.252 RESID 36 (I): N 118.626 118.626 120.983 -2.357 RESID 36 (I): HA 3.514 3.514 3.659 -0.145 RESID 36 (I): C 180.436 180.436 176.605 3.831 RESID 36 (I): CA 64.355 64.355 64.237 0.118 RESID 36 (I): CB 36.534 36.534 37.791 -1.257 RESID 37 (A): N 122.361 122.361 122.877 -0.516 RESID 37 (A): HA 4.145 4.145 4.034 0.111 RESID 37 (A): C 183.902 183.902 179.222 4.680 RESID 37 (A): CA 55.433 55.433 55.153 0.280 RESID 37 (A): CB 17.807 17.807 18.144 -0.337 RESID 38 (V): N 120.987 120.987 117.041 3.946 RESID 38 (V): HA 3.630 3.630 3.998 -0.368 RESID 38 (V): C 180.529 180.529 176.392 4.137 RESID 38 (V): CA 66.453 66.453 64.547 1.906 RESID 38 (V): CB 31.763 31.763 31.643 0.120 RESID 39 (L): N 119.408 119.408 119.854 -0.446 RESID 39 (L): HA 3.929 3.929 4.155 -0.226 RESID 39 (L): C 183.063 183.063 178.897 4.166 RESID 39 (L): CA 58.544 58.544 56.931 1.613 RESID 39 (L): CB 39.409 39.409 41.075 -1.666 RESID 40 (Q): N 121.514 121.514 119.689 1.825 RESID 40 (Q): HA 3.928 3.928 4.066 -0.138 RESID 40 (Q): C 183.366 183.366 179.294 4.072 RESID 40 (Q): CA 59.324 59.324 58.819 0.505 RESID 40 (Q): CB 28.254 28.254 28.831 -0.577 RESID 41 (M): N 119.672 119.672 118.105 1.567 RESID 41 (M): HA 4.032 4.032 4.170 -0.138 RESID 41 (M): C 177.125 177.125 176.948 0.177 RESID 41 (M): CA 57.763 57.763 57.895 -0.132 RESID 41 (M): CB 31.579 31.579 32.747 -1.168 RESID 42 (H): N 115.329 115.329 114.094 1.235 RESID 42 (H): HA 4.371 4.371 4.549 -0.178 RESID 42 (H): C 171.216 171.216 174.345 -3.129 RESID 42 (H): CA 54.601 54.601 55.914 -1.313 RESID 42 (H): CB 27.399 27.399 29.581 -2.182 RESID 43 (N): N 112.995 112.995 114.892 -1.897 RESID 43 (N): HA 4.293 4.293 4.282 0.011 RESID 43 (N): C 173.011 173.011 174.429 -1.418 RESID 43 (N): CA 54.571 54.571 54.248 0.323 RESID 43 (N): CB 36.981 36.981 37.249 -0.268 RESID 44 (I): N 120.077 120.077 119.993 0.084 RESID 44 (I): HA 4.225 4.225 4.306 -0.081 RESID 44 (I): C 174.630 174.630 175.394 -0.764 RESID 44 (I): CA 60.469 60.469 60.496 -0.027 RESID 44 (I): CB 39.933 39.933 39.927 0.006 RESID 45 (E): N 129.083 129.083 127.923 1.160 RESID 45 (E): HA 4.144 4.144 4.193 -0.049 RESID 45 (E): C 174.368 174.368 175.052 -0.684 RESID 45 (E): CA 56.121 56.121 57.027 -0.906 RESID 45 (E): CB 29.979 29.979 29.384 0.595 RESID 46 (A): N 127.014 127.014 128.440 -1.426 RESID 46 (A): HA 5.087 5.087 4.602 0.485 RESID 46 (A): C 175.515 175.515 176.191 -0.676 RESID 46 (A): CA 50.426 50.426 50.725 -0.299 RESID 46 (A): CB 23.581 23.581 20.672 2.909 RESID 47 (N): N 117.293 117.293 122.410 -5.117 RESID 47 (N): HA 5.059 5.059 5.003 0.056 RESID 47 (N): C 172.618 172.618 173.418 -0.800 RESID 47 (N): CA 51.733 51.733 51.939 -0.206 RESID 47 (N): CB 41.163 41.163 42.856 -1.693 RESID 48 (K): N 121.209 121.209 124.588 -3.379 RESID 48 (K): HA 5.302 5.302 4.916 0.386 RESID 48 (K): C 175.186 175.186 176.115 -0.929 RESID 48 (K): CA 54.377 54.377 55.079 -0.702 RESID 48 (K): CB 34.817 34.817 33.424 1.393 RESID 49 (I): N 127.508 127.508 124.484 3.024 RESID 49 (I): HA 4.335 4.335 4.439 -0.104 RESID 49 (I): C 175.247 175.247 174.077 1.170 RESID 49 (I): CA 59.683 59.683 60.576 -0.893 RESID 49 (I): CB 39.941 39.941 39.373 0.568 RESID 50 (D): N 127.775 127.775 127.512 0.263 RESID 50 (D): HA 3.854 3.854 5.345 -1.491 RESID 50 (D): C 177.327 177.327 175.430 1.897 RESID 50 (D): CA 53.639 53.639 53.135 0.504 RESID 50 (D): CB 40.857 40.857 43.222 -2.365 RESID 51 (S): N 123.948 123.948 119.981 3.967 RESID 51 (S): HA 4.660 4.660 4.695 -0.035 RESID 51 (S): C 177.258 177.258 175.430 1.828 RESID 51 (S): CA 57.111 57.111 57.424 -0.313 RESID 51 (S): CB 63.271 63.271 65.373 -2.102 RESID 52 (G): N 112.626 112.626 111.288 1.338 RESID 52 (G): C 178.261 178.261 174.992 3.269 RESID 52 (G): CA 46.450 46.450 46.681 -0.231 RESID 53 (K): HA 4.119 4.119 4.332 -0.213 RESID 53 (K): C 178.526 178.526 176.524 2.002 RESID 53 (K): CA 58.349 58.349 56.784 1.565 RESID 53 (K): CB 32.038 32.038 32.402 -0.364 RESID 54 (L): N 117.133 117.133 119.218 -2.085 RESID 54 (L): HA 4.309 4.309 4.441 -0.132 RESID 54 (L): C 178.832 178.832 177.171 1.661 RESID 54 (L): CA 54.958 54.958 55.125 -0.167 RESID 54 (L): CB 41.155 41.155 44.670 -3.515 RESID 55 (G): N 106.946 106.946 107.128 -0.182 RESID 55 (G): C 172.511 172.511 172.718 -0.207 RESID 55 (G): CA 44.519 44.519 45.472 -0.953 RESID 56 (Y): N 119.500 119.500 123.762 -4.262 RESID 56 (Y): HA 5.267 5.267 5.043 0.224 RESID 56 (Y): C 177.412 177.412 174.485 2.927 RESID 56 (Y): CA 57.986 57.986 57.605 0.381 RESID 56 (Y): CB 40.838 40.838 40.757 0.081 RESID 57 (S): N 114.460 114.460 115.958 -1.498 RESID 57 (S): HA 5.386 5.386 4.942 0.444 RESID 57 (S): C 171.818 171.818 172.401 -0.583 RESID 57 (S): CA 55.817 55.817 57.067 -1.250 RESID 57 (S): CB 65.566 65.566 67.155 -1.589 RESID 58 (I): N 121.240 121.240 122.016 -0.776 RESID 58 (I): HA 5.538 5.538 4.981 0.557 RESID 58 (I): C 176.822 176.822 176.228 0.594 RESID 58 (I): CA 57.040 57.040 59.442 -2.402 RESID 58 (I): CB 39.157 39.157 38.618 0.539 RESID 59 (T): N 118.505 118.505 121.222 -2.717 RESID 59 (T): HA 5.435 5.435 4.850 0.585 RESID 59 (T): C 172.703 172.703 173.624 -0.921 RESID 59 (T): CA 58.889 58.889 59.733 -0.843 RESID 59 (T): CB 71.574 71.574 70.481 1.093 RESID 60 (V): N 111.299 111.299 120.908 -9.609 RESID 60 (V): HA 4.787 4.787 5.228 -0.441 RESID 60 (V): C 173.802 173.802 174.641 -0.839 RESID 60 (V): CA 58.594 58.594 58.723 -0.129 RESID 60 (V): CB 36.560 36.560 35.518 1.042 RESID 61 (A): N 125.688 125.688 121.666 4.022 RESID 61 (A): HA 4.678 4.678 4.263 0.415 RESID 61 (A): C 182.244 182.244 178.768 3.476 RESID 61 (A): CA 52.304 52.304 52.619 -0.315 RESID 61 (A): CB 19.742 19.742 19.119 0.623 RESID 62 (E): N 122.612 122.612 121.889 0.723 RESID 62 (E): HA 3.970 3.970 4.059 -0.089 RESID 62 (E): C 175.922 175.922 176.754 -0.832 RESID 62 (E): CA 62.328 62.328 60.986 1.342 RESID 62 (E): CB 27.421 27.421 28.417 -0.996 RESID 63 (P): HA 4.486 4.486 4.396 0.090 RESID 63 (P): C 178.721 178.721 177.411 1.310 RESID 63 (P): CA 65.517 65.517 64.451 1.066 RESID 63 (P): CB 31.124 31.124 31.384 -0.260 RESID 64 (D): N 115.002 115.002 118.019 -3.017 RESID 64 (D): HA 4.994 4.994 4.738 0.256 RESID 64 (D): C 176.565 176.565 176.707 -0.142 RESID 64 (D): CA 54.701 54.701 54.968 -0.267 RESID 64 (D): CB 43.082 43.082 41.119 1.963 RESID 65 (F): N 122.010 122.010 122.171 -0.161 RESID 65 (F): HA 3.926 3.926 4.097 -0.171 RESID 65 (F): C 175.918 175.918 176.666 -0.748 RESID 65 (F): CA 63.611 63.611 61.274 2.337 RESID 65 (F): CB 40.354 40.354 39.254 1.100 RESID 66 (T): N 112.195 112.195 114.109 -1.914 RESID 66 (T): HA 3.660 3.660 3.775 -0.115 RESID 66 (T): C 178.106 178.106 176.080 2.026 RESID 66 (T): CA 66.742 66.742 65.995 0.747 RESID 66 (T): CB 68.412 68.412 68.543 -0.131 RESID 67 (A): N 124.955 124.955 122.327 2.628 RESID 67 (A): HA 4.044 4.044 3.809 0.235 RESID 67 (A): C 180.268 180.268 178.487 1.781 RESID 67 (A): CA 54.618 54.618 54.013 0.605 RESID 67 (A): CB 18.408 18.408 18.080 0.328 RESID 68 (A): N 119.593 119.593 122.520 -2.927 RESID 68 (A): HA 3.966 3.966 4.029 -0.063 RESID 68 (A): C 181.033 181.033 179.458 1.575 RESID 68 (A): CA 55.623 55.623 55.203 0.420 RESID 68 (A): CB 19.802 19.802 18.072 1.730 RESID 69 (V): N 115.582 115.582 117.158 -1.576 RESID 69 (V): HA 3.257 3.257 3.485 -0.228 RESID 69 (V): C 179.000 179.000 177.752 1.248 RESID 69 (V): CA 66.077 66.077 66.233 -0.156 RESID 69 (V): CB 31.684 31.684 30.700 0.984 RESID 70 (Y): N 118.722 118.722 121.080 -2.358 RESID 70 (Y): HA 3.805 3.805 3.951 -0.146 RESID 70 (Y): C 180.084 180.084 177.349 2.735 RESID 70 (Y): CA 61.459 61.459 62.022 -0.563 RESID 70 (Y): CB 37.712 37.712 38.171 -0.459 RESID 71 (W): N 117.180 117.180 118.146 -0.966 RESID 71 (W): HA 4.482 4.482 4.329 0.153 RESID 71 (W): C 180.643 180.643 179.416 1.227 RESID 71 (W): CA 58.833 58.833 58.253 0.580 RESID 71 (W): CB 30.133 30.133 29.611 0.522 RESID 72 (I): N 113.422 113.422 119.464 -6.042 RESID 72 (I): HA 4.452 4.452 3.810 0.642 RESID 72 (I): C 178.490 178.490 178.360 0.130 RESID 72 (I): CA 61.563 61.563 63.180 -1.617 RESID 72 (I): CB 37.491 37.491 36.306 1.185 RESID 73 (K): N 120.911 120.911 117.948 2.963 RESID 73 (K): HA 4.177 4.177 4.179 -0.002 RESID 73 (K): C 179.460 179.460 177.587 1.873 RESID 73 (K): CA 58.310 58.310 57.424 0.886 RESID 73 (K): CB 32.247 32.247 31.477 0.770 RESID 74 (T): N 110.017 110.017 112.278 -2.261 RESID 74 (T): HA 4.140 4.140 4.240 -0.100 RESID 74 (T): C 174.574 174.574 174.431 0.143 RESID 74 (T): CA 63.019 63.019 62.900 0.119 RESID 74 (T): CB 69.394 69.394 69.223 0.171 RESID 75 (Y): N 122.005 122.005 124.501 -2.496 RESID 75 (Y): HA 4.468 4.468 4.316 0.152 RESID 75 (Y): C 174.634 174.634 175.356 -0.722 RESID 75 (Y): CA 58.964 58.964 59.279 -0.315 RESID 75 (Y): CB 38.945 38.945 39.153 -0.208 N HA C CA CB H RESID 21 (K): 1.719 0.301 -0.196 -1.074 2.532 ----- RESID 22 (D): -1.840 0.005 -0.416 0.599 0.374 ----- RESID 23 (L): 0.064 0.196 0.823 0.297 1.667 ----- RESID 24 (L): -3.176 0.170 -0.628 0.324 4.703 ----- RESID 25 (K): -2.328 0.440 -0.549 0.173 2.974 ----- RESID 26 (G): -5.285 ----- 2.097 0.255 ----- ----- RESID 27 (L): -0.455 -0.059 4.591 0.436 -0.929 ----- RESID 28 (D): -4.836 0.515 0.700 -0.669 -1.792 ----- RESID 29 (Q): -4.312 -0.797 0.708 1.220 0.482 ----- RESID 30 (E): -0.201 0.022 4.110 0.757 -0.350 ----- RESID 31 (Q): 4.174 -0.267 2.745 1.767 0.803 ----- RESID 32 (A): -3.403 -0.200 1.318 0.642 -0.863 ----- RESID 33 (N): -1.330 -0.089 3.103 -1.095 -1.455 ----- RESID 34 (E): 5.318 -0.115 2.334 1.169 -0.196 ----- RESID 35 (V): 0.837 -0.454 1.777 1.635 -1.252 ----- RESID 36 (I): -2.357 -0.145 3.831 0.118 -1.257 ----- RESID 37 (A): -0.516 0.111 4.680 0.280 -0.337 ----- RESID 38 (V): 3.946 -0.368 4.137 1.906 0.120 ----- RESID 39 (L): -0.446 -0.226 4.166 1.613 -1.666 ----- RESID 40 (Q): 1.825 -0.138 4.072 0.505 -0.577 ----- RESID 41 (M): 1.567 -0.138 0.177 -0.132 -1.168 ----- RESID 42 (H): 1.235 -0.178 -3.129 -1.313 -2.182 ----- RESID 43 (N): -1.897 0.011 -1.418 0.323 -0.268 ----- RESID 44 (I): 0.084 -0.081 -0.764 -0.027 0.006 ----- RESID 45 (E): 1.160 -0.049 -0.684 -0.906 0.595 ----- RESID 46 (A): -1.426 0.485 -0.676 -0.299 2.909 ----- RESID 47 (N): -5.117 0.056 -0.800 -0.206 -1.693 ----- RESID 48 (K): -3.379 0.386 -0.929 -0.702 1.393 ----- RESID 49 (I): 3.024 -0.104 1.170 -0.893 0.568 ----- RESID 50 (D): 0.263 -1.491 1.897 0.504 -2.365 ----- RESID 51 (S): 3.967 -0.035 1.828 -0.313 -2.102 ----- RESID 52 (G): 1.338 ----- 3.269 -0.231 ----- ----- RESID 53 (K): ----- -0.213 2.002 1.565 -0.364 ----- RESID 54 (L): -2.085 -0.132 1.661 -0.167 -3.515 ----- RESID 55 (G): -0.182 ----- -0.207 -0.953 ----- ----- RESID 56 (Y): -4.262 0.224 2.927 0.381 0.081 ----- RESID 57 (S): -1.498 0.444 -0.583 -1.250 -1.589 ----- RESID 58 (I): -0.776 0.557 0.594 -2.402 0.539 ----- RESID 59 (T): -2.717 0.585 -0.921 -0.843 1.093 ----- RESID 60 (V): -9.609 -0.441 -0.839 -0.129 1.042 ----- RESID 61 (A): 4.022 0.415 3.476 -0.315 0.623 ----- RESID 62 (E): 0.723 -0.089 -0.832 1.342 -0.996 ----- RESID 63 (P): ----- 0.090 1.310 1.066 -0.260 ----- RESID 64 (D): -3.017 0.256 -0.142 -0.267 1.963 ----- RESID 65 (F): -0.161 -0.171 -0.748 2.337 1.100 ----- RESID 66 (T): -1.914 -0.115 2.026 0.747 -0.131 ----- RESID 67 (A): 2.628 0.235 1.781 0.605 0.328 ----- RESID 68 (A): -2.927 -0.063 1.575 0.420 1.730 ----- RESID 69 (V): -1.576 -0.228 1.248 -0.156 0.984 ----- RESID 70 (Y): -2.358 -0.146 2.735 -0.563 -0.459 ----- RESID 71 (W): -0.966 0.153 1.227 0.580 0.522 ----- RESID 72 (I): -6.042 0.642 0.130 -1.617 1.185 ----- RESID 73 (K): 2.963 -0.002 1.873 0.886 0.770 ----- RESID 74 (T): -2.261 -0.100 0.143 0.119 0.171 ----- RESID 75 (Y): -2.496 0.152 -0.722 -0.315 -0.208 ----- DATA CS_STAT_INFO N RMS: 3.061 ppm Count: 54 Average Difference: 0.778 +/- 2.988 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 56 Average Difference: -0.020 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 2.121 ppm Count: 56 Average Difference: -1.143 +/- 1.803 ppm DATA CS_STAT_INFO CA RMS: 0.959 ppm Count: 56 Average Difference: -0.115 +/- 0.960 ppm DATA CS_STAT_INFO CB RMS: 1.499 ppm Count: 53 Average Difference: -0.097 +/- 1.510 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 20 (D): N 121.855 121.855 117.518 4.337 RESID 20 (D): HA 4.824 4.824 4.677 0.147 RESID 20 (D): C 176.378 176.378 175.553 0.825 RESID 20 (D): CA 54.063 54.063 53.499 0.564 RESID 20 (D): CB 41.753 41.753 41.224 0.529 RESID 21 (K): N 121.556 121.556 120.822 0.734 RESID 21 (K): HA 4.493 4.493 4.077 0.416 RESID 21 (K): C 175.887 175.887 175.658 0.229 RESID 21 (K): CA 54.395 54.395 54.950 -0.555 RESID 21 (K): CB 35.006 35.006 31.564 3.442 RESID 22 (D): N 123.097 123.097 125.231 -2.134 RESID 22 (D): HA 4.558 4.558 4.561 -0.003 RESID 22 (D): C 175.402 175.402 175.770 -0.368 RESID 22 (D): CA 55.514 55.514 54.976 0.538 RESID 22 (D): CB 40.854 40.854 41.477 -0.623 RESID 23 (L): N 126.265 126.265 126.147 0.118 RESID 23 (L): HA 4.680 4.680 4.664 0.016 RESID 23 (L): C 176.338 176.338 175.373 0.965 RESID 23 (L): CA 56.204 56.204 55.822 0.382 RESID 23 (L): CB 45.211 45.211 43.548 1.663 RESID 24 (L): N 114.484 114.484 118.190 -3.706 RESID 24 (L): HA 4.789 4.789 4.684 0.105 RESID 24 (L): C 174.976 174.976 175.411 -0.435 RESID 24 (L): CA 53.674 53.674 53.618 0.056 RESID 24 (L): CB 49.345 49.345 44.435 4.910 RESID 25 (K): N 118.529 118.529 121.037 -2.508 RESID 25 (K): HA 4.994 4.994 4.525 0.469 RESID 25 (K): C 176.242 176.242 176.575 -0.333 RESID 25 (K): CA 55.210 55.210 55.402 -0.192 RESID 25 (K): CB 35.992 35.992 33.586 2.406 RESID 26 (G): N 107.756 107.756 113.322 -5.566 RESID 26 (G): C 176.034 176.034 174.182 1.852 RESID 26 (G): CA 46.394 46.394 46.004 0.390 RESID 27 (L): N 120.147 120.147 119.998 0.149 RESID 27 (L): HA 4.601 4.601 4.819 -0.218 RESID 27 (L): C 179.874 179.874 175.606 4.268 RESID 27 (L): CA 54.325 54.325 54.296 0.029 RESID 27 (L): CB 43.622 43.622 44.892 -1.270 RESID 28 (D): N 119.966 119.966 121.405 -1.439 RESID 28 (D): HA 5.096 5.096 5.135 -0.039 RESID 28 (D): C 177.406 177.406 176.546 0.860 RESID 28 (D): CA 52.835 52.835 52.910 -0.076 RESID 28 (D): CB 41.180 41.180 43.778 -2.598 RESID 29 (Q): N 118.219 118.219 120.448 -2.229 RESID 29 (Q): HA 2.969 2.969 3.613 -0.644 RESID 29 (Q): C 178.379 178.379 177.397 0.982 RESID 29 (Q): CA 59.978 59.978 59.244 0.734 RESID 29 (Q): CB 28.897 28.897 28.312 0.585 RESID 30 (E): N 118.429 118.429 116.901 1.528 RESID 30 (E): HA 3.986 3.986 3.979 0.007 RESID 30 (E): C 182.812 182.812 178.997 3.815 RESID 30 (E): CA 59.730 59.730 58.788 0.942 RESID 30 (E): CB 28.936 28.936 28.954 -0.018 RESID 31 (Q): N 120.672 120.672 119.792 0.880 RESID 31 (Q): HA 4.068 4.068 4.178 -0.110 RESID 31 (Q): C 180.864 180.864 178.385 2.479 RESID 31 (Q): CA 58.612 58.612 58.035 0.577 RESID 31 (Q): CB 29.844 29.844 28.979 0.865 RESID 32 (A): N 120.200 120.200 122.081 -1.881 RESID 32 (A): HA 3.771 3.771 3.941 -0.170 RESID 32 (A): C 180.339 180.339 178.585 1.754 RESID 32 (A): CA 55.122 55.122 54.722 0.400 RESID 32 (A): CB 17.289 17.289 18.126 -0.837 RESID 33 (N): N 115.507 115.507 116.944 -1.437 RESID 33 (N): HA 4.292 4.292 4.339 -0.047 RESID 33 (N): C 180.713 180.713 177.582 3.131 RESID 33 (N): CA 55.479 55.479 56.647 -1.168 RESID 33 (N): CB 37.104 37.104 38.458 -1.354 RESID 34 (E): N 122.826 122.826 119.423 3.403 RESID 34 (E): HA 4.083 4.083 4.064 0.019 RESID 34 (E): C 180.367 180.367 178.726 1.641 RESID 34 (E): CA 59.486 59.486 58.517 0.969 RESID 34 (E): CB 29.370 29.370 29.659 -0.289 RESID 35 (V): N 119.909 119.909 120.414 -0.505 RESID 35 (V): HA 3.373 3.373 3.494 -0.121 RESID 35 (V): C 179.502 179.502 177.869 1.633 RESID 35 (V): CA 66.809 66.809 66.281 0.528 RESID 35 (V): CB 31.000 31.000 31.824 -0.824 RESID 36 (I): N 118.626 118.626 119.087 -0.461 RESID 36 (I): HA 3.514 3.514 3.752 -0.238 RESID 36 (I): C 180.436 180.436 176.756 3.680 RESID 36 (I): CA 64.355 64.355 63.722 0.633 RESID 36 (I): CB 36.534 36.534 37.895 -1.361 RESID 37 (A): N 122.361 122.361 122.665 -0.304 RESID 37 (A): HA 4.145 4.145 4.018 0.127 RESID 37 (A): C 183.902 183.902 179.168 4.734 RESID 37 (A): CA 55.433 55.433 55.307 0.126 RESID 37 (A): CB 17.807 17.807 17.819 -0.012 RESID 38 (V): N 120.987 120.987 118.640 2.347 RESID 38 (V): HA 3.630 3.630 3.741 -0.111 RESID 38 (V): C 180.529 180.529 177.325 3.204 RESID 38 (V): CA 66.453 66.453 64.772 1.681 RESID 38 (V): CB 31.763 31.763 32.033 -0.270 RESID 39 (L): N 119.408 119.408 120.304 -0.896 RESID 39 (L): HA 3.929 3.929 4.121 -0.192 RESID 39 (L): C 183.063 183.063 179.024 4.039 RESID 39 (L): CA 58.544 58.544 57.569 0.974 RESID 39 (L): CB 39.409 39.409 40.718 -1.309 RESID 40 (Q): N 121.514 121.514 119.382 2.132 RESID 40 (Q): HA 3.928 3.928 4.084 -0.156 RESID 40 (Q): C 183.366 183.366 179.278 4.088 RESID 40 (Q): CA 59.324 59.324 58.551 0.773 RESID 40 (Q): CB 28.254 28.254 28.669 -0.415 RESID 41 (M): N 119.672 119.672 119.006 0.666 RESID 41 (M): HA 4.032 4.032 4.104 -0.072 RESID 41 (M): C 177.125 177.125 176.848 0.277 RESID 41 (M): CA 57.763 57.763 58.027 -0.264 RESID 41 (M): CB 31.579 31.579 32.673 -1.095 RESID 42 (H): N 115.329 115.329 114.615 0.714 RESID 42 (H): HA 4.371 4.371 4.614 -0.243 RESID 42 (H): C 171.216 171.216 174.525 -3.309 RESID 42 (H): CA 54.601 54.601 56.119 -1.518 RESID 42 (H): CB 27.399 27.399 29.508 -2.109 RESID 43 (N): N 112.995 112.995 114.716 -1.721 RESID 43 (N): HA 4.293 4.293 4.386 -0.093 RESID 43 (N): C 173.011 173.011 174.127 -1.116 RESID 43 (N): CA 54.571 54.571 54.610 -0.039 RESID 43 (N): CB 36.981 36.981 37.424 -0.443 RESID 44 (I): N 120.077 120.077 120.643 -0.566 RESID 44 (I): HA 4.225 4.225 4.330 -0.105 RESID 44 (I): C 174.630 174.630 174.594 0.036 RESID 44 (I): CA 60.469 60.469 60.344 0.125 RESID 44 (I): CB 39.933 39.933 39.235 0.698 RESID 45 (E): N 129.083 129.083 128.441 0.642 RESID 45 (E): HA 4.144 4.144 4.295 -0.151 RESID 45 (E): C 174.368 174.368 174.997 -0.629 RESID 45 (E): CA 56.121 56.121 56.196 -0.075 RESID 45 (E): CB 29.979 29.979 29.659 0.320 RESID 46 (A): N 127.014 127.014 127.214 -0.200 RESID 46 (A): HA 5.087 5.087 4.759 0.328 RESID 46 (A): C 175.515 175.515 176.507 -0.992 RESID 46 (A): CA 50.426 50.426 50.729 -0.303 RESID 46 (A): CB 23.581 23.581 20.888 2.693 RESID 47 (N): N 117.293 117.293 121.093 -3.800 RESID 47 (N): HA 5.059 5.059 5.018 0.041 RESID 47 (N): C 172.618 172.618 173.526 -0.908 RESID 47 (N): CA 51.733 51.733 52.349 -0.616 RESID 47 (N): CB 41.163 41.163 41.084 0.079 RESID 48 (K): N 121.209 121.209 121.106 0.103 RESID 48 (K): HA 5.302 5.302 4.746 0.556 RESID 48 (K): C 175.186 175.186 176.107 -0.921 RESID 48 (K): CA 54.377 54.377 55.159 -0.782 RESID 48 (K): CB 34.817 34.817 33.395 1.422 RESID 49 (I): N 127.508 127.508 125.559 1.949 RESID 49 (I): HA 4.335 4.335 4.501 -0.166 RESID 49 (I): C 175.247 175.247 174.086 1.161 RESID 49 (I): CA 59.683 59.683 60.096 -0.413 RESID 49 (I): CB 39.941 39.941 37.820 2.121 RESID 50 (D): N 127.775 127.775 125.833 1.942 RESID 50 (D): HA 3.854 3.854 5.596 -1.742 RESID 50 (D): C 177.327 177.327 175.677 1.650 RESID 50 (D): CA 53.639 53.639 52.422 1.217 RESID 50 (D): CB 40.857 40.857 43.038 -2.182 RESID 51 (S): N 123.948 123.948 116.464 7.484 RESID 51 (S): HA 4.660 4.660 4.629 0.031 RESID 51 (S): C 177.258 177.258 175.518 1.740 RESID 51 (S): CA 57.111 57.111 57.207 -0.096 RESID 51 (S): CB 63.271 63.271 65.304 -2.033 RESID 52 (G): N 112.626 112.626 110.541 2.085 RESID 52 (G): C 178.261 178.261 175.406 2.855 RESID 52 (G): CA 46.450 46.450 47.277 -0.827 RESID 53 (K): HA 4.119 4.119 4.354 -0.235 RESID 53 (K): C 178.526 178.526 178.530 -0.004 RESID 53 (K): CA 58.349 58.349 56.658 1.691 RESID 53 (K): CB 32.038 32.038 32.116 -0.078 RESID 54 (L): N 117.133 117.133 118.009 -0.876 RESID 54 (L): HA 4.309 4.309 4.137 0.172 RESID 54 (L): C 178.832 178.832 177.188 1.644 RESID 54 (L): CA 54.958 54.958 56.084 -1.127 RESID 54 (L): CB 41.155 41.155 42.229 -1.074 RESID 55 (G): N 106.946 106.946 106.196 0.750 RESID 55 (G): C 172.511 172.511 173.121 -0.610 RESID 55 (G): CA 44.519 44.519 45.138 -0.619 RESID 56 (Y): N 119.500 119.500 122.735 -3.235 RESID 56 (Y): HA 5.267 5.267 4.688 0.579 RESID 56 (Y): C 177.412 177.412 174.708 2.704 RESID 56 (Y): CA 57.986 57.986 58.363 -0.377 RESID 56 (Y): CB 40.838 40.838 39.686 1.152 RESID 57 (S): N 114.460 114.460 116.202 -1.742 RESID 57 (S): HA 5.386 5.386 4.902 0.484 RESID 57 (S): C 171.818 171.818 172.918 -1.100 RESID 57 (S): CA 55.817 55.817 56.768 -0.951 RESID 57 (S): CB 65.566 65.566 66.936 -1.370 RESID 58 (I): N 121.240 121.240 122.285 -1.045 RESID 58 (I): HA 5.538 5.538 4.766 0.772 RESID 58 (I): C 176.822 176.822 176.205 0.617 RESID 58 (I): CA 57.040 57.040 59.471 -2.431 RESID 58 (I): CB 39.157 39.157 38.365 0.792 RESID 59 (T): N 118.505 118.505 121.981 -3.476 RESID 59 (T): HA 5.435 5.435 4.840 0.595 RESID 59 (T): C 172.703 172.703 173.835 -1.132 RESID 59 (T): CA 58.889 58.889 59.860 -0.971 RESID 59 (T): CB 71.574 71.574 70.283 1.291 RESID 60 (V): N 111.299 111.299 121.226 -9.927 RESID 60 (V): HA 4.787 4.787 5.064 -0.277 RESID 60 (V): C 173.802 173.802 175.206 -1.404 RESID 60 (V): CA 58.594 58.594 58.620 -0.026 RESID 60 (V): CB 36.560 36.560 34.880 1.679 RESID 61 (A): N 125.688 125.688 122.392 3.296 RESID 61 (A): HA 4.678 4.678 4.128 0.550 RESID 61 (A): C 182.244 182.244 178.489 3.755 RESID 61 (A): CA 52.304 52.304 53.179 -0.875 RESID 61 (A): CB 19.742 19.742 18.705 1.037 RESID 62 (E): N 122.612 122.612 125.576 -2.964 RESID 62 (E): HA 3.970 3.970 4.078 -0.108 RESID 62 (E): C 175.922 175.922 176.685 -0.763 RESID 62 (E): CA 62.328 62.328 61.092 1.236 RESID 62 (E): CB 27.421 27.421 28.761 -1.340 RESID 63 (P): HA 4.486 4.486 4.319 0.167 RESID 63 (P): C 178.721 178.721 177.438 1.283 RESID 63 (P): CA 65.517 65.517 64.675 0.842 RESID 63 (P): CB 31.124 31.124 31.476 -0.352 RESID 64 (D): N 115.002 115.002 116.799 -1.797 RESID 64 (D): HA 4.994 4.994 4.813 0.181 RESID 64 (D): C 176.565 176.565 176.697 -0.132 RESID 64 (D): CA 54.701 54.701 53.957 0.744 RESID 64 (D): CB 43.082 43.082 41.321 1.761 RESID 65 (F): N 122.010 122.010 122.423 -0.413 RESID 65 (F): HA 3.926 3.926 4.134 -0.208 RESID 65 (F): C 175.918 175.918 176.239 -0.321 RESID 65 (F): CA 63.611 63.611 60.307 3.304 RESID 65 (F): CB 40.354 40.354 39.140 1.214 RESID 66 (T): N 112.195 112.195 114.091 -1.896 RESID 66 (T): HA 3.660 3.660 3.631 0.029 RESID 66 (T): C 178.106 178.106 176.004 2.102 RESID 66 (T): CA 66.742 66.742 66.148 0.593 RESID 66 (T): CB 68.412 68.412 68.479 -0.067 RESID 67 (A): N 124.955 124.955 122.500 2.455 RESID 67 (A): HA 4.044 4.044 3.639 0.405 RESID 67 (A): C 180.268 180.268 178.604 1.664 RESID 67 (A): CA 54.618 54.618 54.419 0.199 RESID 67 (A): CB 18.408 18.408 17.973 0.435 RESID 68 (A): N 119.593 119.593 121.817 -2.224 RESID 68 (A): HA 3.966 3.966 3.889 0.077 RESID 68 (A): C 181.033 181.033 179.309 1.724 RESID 68 (A): CA 55.623 55.623 55.136 0.487 RESID 68 (A): CB 19.802 19.802 18.198 1.605 RESID 69 (V): N 115.582 115.582 117.850 -2.268 RESID 69 (V): HA 3.257 3.257 3.365 -0.108 RESID 69 (V): C 179.000 179.000 177.754 1.246 RESID 69 (V): CA 66.077 66.077 66.520 -0.443 RESID 69 (V): CB 31.684 31.684 31.472 0.212 RESID 70 (Y): N 118.722 118.722 120.598 -1.876 RESID 70 (Y): HA 3.805 3.805 3.973 -0.168 RESID 70 (Y): C 180.084 180.084 177.208 2.876 RESID 70 (Y): CA 61.459 61.459 61.637 -0.178 RESID 70 (Y): CB 37.712 37.712 38.073 -0.361 RESID 71 (W): N 117.180 117.180 118.618 -1.438 RESID 71 (W): HA 4.482 4.482 4.224 0.258 RESID 71 (W): C 180.643 180.643 179.285 1.358 RESID 71 (W): CA 58.833 58.833 58.853 -0.020 RESID 71 (W): CB 30.133 30.133 29.622 0.511 RESID 72 (I): N 113.422 113.422 119.202 -5.780 RESID 72 (I): HA 4.452 4.452 3.897 0.555 RESID 72 (I): C 178.490 178.490 178.539 -0.049 RESID 72 (I): CA 61.563 61.563 62.597 -1.034 RESID 72 (I): CB 37.491 37.491 36.438 1.053 RESID 73 (K): N 120.911 120.911 121.210 -0.299 RESID 73 (K): HA 4.177 4.177 4.154 0.023 RESID 73 (K): C 179.460 179.460 177.523 1.937 RESID 73 (K): CA 58.310 58.310 58.441 -0.131 RESID 73 (K): CB 32.247 32.247 31.865 0.382 RESID 74 (T): N 110.017 110.017 114.805 -4.788 RESID 74 (T): HA 4.140 4.140 4.232 -0.092 RESID 74 (T): C 174.574 174.574 173.902 0.672 RESID 74 (T): CA 63.019 63.019 62.584 0.435 RESID 74 (T): CB 69.394 69.394 69.597 -0.203 RESID 75 (Y): N 122.005 122.005 125.252 -3.247 RESID 75 (Y): HA 4.468 4.468 4.355 0.113 RESID 75 (Y): C 174.634 174.634 174.156 0.478 RESID 75 (Y): CA 58.964 58.964 58.610 0.354 RESID 75 (Y): CB 38.945 38.945 37.685 1.260 N HA C CA CB H RESID 21 (K): 0.734 0.416 0.229 -0.555 3.442 ----- RESID 22 (D): -2.134 -0.003 -0.368 0.538 -0.623 ----- RESID 23 (L): 0.118 0.016 0.965 0.382 1.663 ----- RESID 24 (L): -3.706 0.105 -0.435 0.056 4.910 ----- RESID 25 (K): -2.508 0.469 -0.333 -0.192 2.406 ----- RESID 26 (G): -5.566 ----- 1.852 0.390 ----- ----- RESID 27 (L): 0.149 -0.218 4.268 0.029 -1.270 ----- RESID 28 (D): -1.439 -0.039 0.860 -0.076 -2.598 ----- RESID 29 (Q): -2.229 -0.644 0.982 0.734 0.585 ----- RESID 30 (E): 1.528 0.007 3.815 0.942 -0.018 ----- RESID 31 (Q): 0.880 -0.110 2.479 0.577 0.865 ----- RESID 32 (A): -1.881 -0.170 1.754 0.400 -0.837 ----- RESID 33 (N): -1.437 -0.047 3.131 -1.168 -1.354 ----- RESID 34 (E): 3.403 0.019 1.641 0.969 -0.289 ----- RESID 35 (V): -0.505 -0.121 1.633 0.528 -0.824 ----- RESID 36 (I): -0.461 -0.238 3.680 0.633 -1.361 ----- RESID 37 (A): -0.304 0.127 4.734 0.126 -0.012 ----- RESID 38 (V): 2.347 -0.111 3.204 1.681 -0.270 ----- RESID 39 (L): -0.896 -0.192 4.039 0.974 -1.309 ----- RESID 40 (Q): 2.132 -0.156 4.088 0.773 -0.415 ----- RESID 41 (M): 0.666 -0.072 0.277 -0.264 -1.095 ----- RESID 42 (H): 0.714 -0.243 -3.309 -1.518 -2.109 ----- RESID 43 (N): -1.721 -0.093 -1.116 -0.039 -0.443 ----- RESID 44 (I): -0.566 -0.105 0.036 0.125 0.698 ----- RESID 45 (E): 0.642 -0.151 -0.629 -0.075 0.320 ----- RESID 46 (A): -0.200 0.328 -0.992 -0.303 2.693 ----- RESID 47 (N): -3.800 0.041 -0.908 -0.616 0.079 ----- RESID 48 (K): 0.103 0.556 -0.921 -0.782 1.422 ----- RESID 49 (I): 1.949 -0.166 1.161 -0.413 2.121 ----- RESID 50 (D): 1.942 -1.742 1.650 1.217 -2.182 ----- RESID 51 (S): 7.484 0.031 1.740 -0.096 -2.033 ----- RESID 52 (G): 2.085 ----- 2.855 -0.827 ----- ----- RESID 53 (K): ----- -0.235 -0.004 1.691 -0.078 ----- RESID 54 (L): -0.876 0.172 1.644 -1.127 -1.074 ----- RESID 55 (G): 0.750 ----- -0.610 -0.619 ----- ----- RESID 56 (Y): -3.235 0.579 2.704 -0.377 1.152 ----- RESID 57 (S): -1.742 0.484 -1.100 -0.951 -1.370 ----- RESID 58 (I): -1.045 0.772 0.617 -2.431 0.792 ----- RESID 59 (T): -3.476 0.595 -1.132 -0.971 1.291 ----- RESID 60 (V): -9.927 -0.277 -1.404 -0.026 1.679 ----- RESID 61 (A): 3.296 0.550 3.755 -0.875 1.037 ----- RESID 62 (E): -2.964 -0.108 -0.763 1.236 -1.340 ----- RESID 63 (P): ----- 0.167 1.283 0.842 -0.352 ----- RESID 64 (D): -1.797 0.181 -0.132 0.744 1.761 ----- RESID 65 (F): -0.413 -0.208 -0.321 3.304 1.214 ----- RESID 66 (T): -1.896 0.029 2.102 0.593 -0.067 ----- RESID 67 (A): 2.455 0.405 1.664 0.199 0.435 ----- RESID 68 (A): -2.224 0.077 1.724 0.487 1.605 ----- RESID 69 (V): -2.268 -0.108 1.246 -0.443 0.212 ----- RESID 70 (Y): -1.876 -0.168 2.876 -0.178 -0.361 ----- RESID 71 (W): -1.438 0.258 1.358 -0.020 0.511 ----- RESID 72 (I): -5.780 0.555 -0.049 -1.034 1.053 ----- RESID 73 (K): -0.299 0.023 1.937 -0.131 0.382 ----- RESID 74 (T): -4.788 -0.092 0.672 0.435 -0.203 ----- RESID 75 (Y): -3.247 0.113 0.478 0.354 1.260 ----- DATA CS_STAT_INFO N RMS: 2.863 ppm Count: 54 Average Difference: 0.758 +/- 2.787 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 56 Average Difference: -0.042 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 2.036 ppm Count: 56 Average Difference: -1.097 +/- 1.731 ppm DATA CS_STAT_INFO CA RMS: 0.902 ppm Count: 56 Average Difference: -0.097 +/- 0.904 ppm DATA CS_STAT_INFO CB RMS: 1.466 ppm Count: 53 Average Difference: -0.231 +/- 1.462 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 20 (D): N 121.855 121.855 116.138 5.717 RESID 20 (D): HA 4.824 4.824 4.713 0.111 RESID 20 (D): C 176.378 176.378 175.822 0.556 RESID 20 (D): CA 54.063 54.063 53.482 0.581 RESID 20 (D): CB 41.753 41.753 41.236 0.516 RESID 21 (K): N 121.556 121.556 121.944 -0.388 RESID 21 (K): HA 4.493 4.493 4.431 0.062 RESID 21 (K): C 175.887 175.887 176.362 -0.475 RESID 21 (K): CA 54.395 54.395 55.155 -0.760 RESID 21 (K): CB 35.006 35.006 32.354 2.652 RESID 22 (D): N 123.097 123.097 124.574 -1.477 RESID 22 (D): HA 4.558 4.558 4.617 -0.059 RESID 22 (D): C 175.402 175.402 175.451 -0.049 RESID 22 (D): CA 55.514 55.514 54.302 1.212 RESID 22 (D): CB 40.854 40.854 40.999 -0.145 RESID 23 (L): N 126.265 126.265 125.304 0.961 RESID 23 (L): HA 4.680 4.680 4.399 0.281 RESID 23 (L): C 176.338 176.338 175.322 1.016 RESID 23 (L): CA 56.204 56.204 55.872 0.332 RESID 23 (L): CB 45.211 45.211 43.409 1.802 RESID 24 (L): N 114.484 114.484 117.296 -2.812 RESID 24 (L): HA 4.789 4.789 4.649 0.140 RESID 24 (L): C 174.976 174.976 175.311 -0.335 RESID 24 (L): CA 53.674 53.674 53.134 0.540 RESID 24 (L): CB 49.345 49.345 45.329 4.016 RESID 25 (K): N 118.529 118.529 120.976 -2.447 RESID 25 (K): HA 4.994 4.994 4.544 0.450 RESID 25 (K): C 176.242 176.242 176.519 -0.277 RESID 25 (K): CA 55.210 55.210 54.937 0.273 RESID 25 (K): CB 35.992 35.992 33.349 2.643 RESID 26 (G): N 107.756 107.756 111.762 -4.006 RESID 26 (G): C 176.034 176.034 174.148 1.886 RESID 26 (G): CA 46.394 46.394 45.945 0.449 RESID 27 (L): N 120.147 120.147 121.445 -1.298 RESID 27 (L): HA 4.601 4.601 4.650 -0.049 RESID 27 (L): C 179.874 179.874 175.670 4.204 RESID 27 (L): CA 54.325 54.325 54.263 0.062 RESID 27 (L): CB 43.622 43.622 45.016 -1.394 RESID 28 (D): N 119.966 119.966 123.430 -3.464 RESID 28 (D): HA 5.096 5.096 4.791 0.305 RESID 28 (D): C 177.406 177.406 176.707 0.699 RESID 28 (D): CA 52.835 52.835 54.197 -1.362 RESID 28 (D): CB 41.180 41.180 43.505 -2.325 RESID 29 (Q): N 118.219 118.219 121.995 -3.776 RESID 29 (Q): HA 2.969 2.969 3.863 -0.894 RESID 29 (Q): C 178.379 178.379 177.634 0.745 RESID 29 (Q): CA 59.978 59.978 59.318 0.660 RESID 29 (Q): CB 28.897 28.897 28.574 0.323 RESID 30 (E): N 118.429 118.429 118.174 0.255 RESID 30 (E): HA 3.986 3.986 3.944 0.042 RESID 30 (E): C 182.812 182.812 178.990 3.822 RESID 30 (E): CA 59.730 59.730 59.321 0.409 RESID 30 (E): CB 28.936 28.936 29.059 -0.123 RESID 31 (Q): N 120.672 120.672 119.259 1.413 RESID 31 (Q): HA 4.068 4.068 4.155 -0.087 RESID 31 (Q): C 180.864 180.864 178.388 2.476 RESID 31 (Q): CA 58.612 58.612 58.550 0.062 RESID 31 (Q): CB 29.844 29.844 28.130 1.714 RESID 32 (A): N 120.200 120.200 122.580 -2.380 RESID 32 (A): HA 3.771 3.771 3.964 -0.193 RESID 32 (A): C 180.339 180.339 178.823 1.516 RESID 32 (A): CA 55.122 55.122 55.180 -0.058 RESID 32 (A): CB 17.289 17.289 18.286 -0.997 RESID 33 (N): N 115.507 115.507 116.703 -1.196 RESID 33 (N): HA 4.292 4.292 4.402 -0.110 RESID 33 (N): C 180.713 180.713 177.420 3.293 RESID 33 (N): CA 55.479 55.479 56.664 -1.185 RESID 33 (N): CB 37.104 37.104 38.414 -1.310 RESID 34 (E): N 122.826 122.826 119.173 3.653 RESID 34 (E): HA 4.083 4.083 4.136 -0.053 RESID 34 (E): C 180.367 180.367 178.958 1.409 RESID 34 (E): CA 59.486 59.486 59.138 0.348 RESID 34 (E): CB 29.370 29.370 29.424 -0.054 RESID 35 (V): N 119.909 119.909 119.835 0.074 RESID 35 (V): HA 3.373 3.373 3.306 0.067 RESID 35 (V): C 179.502 179.502 177.708 1.794 RESID 35 (V): CA 66.809 66.809 65.232 1.577 RESID 35 (V): CB 31.000 31.000 31.781 -0.781 RESID 36 (I): N 118.626 118.626 120.343 -1.717 RESID 36 (I): HA 3.514 3.514 3.618 -0.104 RESID 36 (I): C 180.436 180.436 176.989 3.447 RESID 36 (I): CA 64.355 64.355 64.347 0.008 RESID 36 (I): CB 36.534 36.534 37.857 -1.323 RESID 37 (A): N 122.361 122.361 122.645 -0.284 RESID 37 (A): HA 4.145 4.145 4.005 0.140 RESID 37 (A): C 183.902 183.902 179.468 4.434 RESID 37 (A): CA 55.433 55.433 55.508 -0.075 RESID 37 (A): CB 17.807 17.807 17.787 0.020 RESID 38 (V): N 120.987 120.987 119.814 1.173 RESID 38 (V): HA 3.630 3.630 3.701 -0.071 RESID 38 (V): C 180.529 180.529 178.333 2.196 RESID 38 (V): CA 66.453 66.453 66.125 0.328 RESID 38 (V): CB 31.763 31.763 31.679 0.084 RESID 39 (L): N 119.408 119.408 120.420 -1.012 RESID 39 (L): HA 3.929 3.929 3.916 0.013 RESID 39 (L): C 183.063 183.063 179.465 3.598 RESID 39 (L): CA 58.544 58.544 58.252 0.292 RESID 39 (L): CB 39.409 39.409 40.287 -0.878 RESID 40 (Q): N 121.514 121.514 117.210 4.304 RESID 40 (Q): HA 3.928 3.928 4.141 -0.213 RESID 40 (Q): C 183.366 183.366 179.338 4.028 RESID 40 (Q): CA 59.324 59.324 57.837 1.487 RESID 40 (Q): CB 28.254 28.254 28.331 -0.077 RESID 41 (M): N 119.672 119.672 119.037 0.635 RESID 41 (M): HA 4.032 4.032 4.280 -0.248 RESID 41 (M): C 177.125 177.125 176.569 0.556 RESID 41 (M): CA 57.763 57.763 56.365 1.398 RESID 41 (M): CB 31.579 31.579 32.518 -0.939 RESID 42 (H): N 115.329 115.329 115.387 -0.058 RESID 42 (H): HA 4.371 4.371 4.484 -0.113 RESID 42 (H): C 171.216 171.216 174.394 -3.178 RESID 42 (H): CA 54.601 54.601 55.840 -1.239 RESID 42 (H): CB 27.399 27.399 29.199 -1.800 RESID 43 (N): N 112.995 112.995 114.814 -1.819 RESID 43 (N): HA 4.293 4.293 4.341 -0.048 RESID 43 (N): C 173.011 173.011 174.070 -1.059 RESID 43 (N): CA 54.571 54.571 54.782 -0.211 RESID 43 (N): CB 36.981 36.981 37.079 -0.098 RESID 44 (I): N 120.077 120.077 119.972 0.105 RESID 44 (I): HA 4.225 4.225 4.489 -0.264 RESID 44 (I): C 174.630 174.630 174.597 0.033 RESID 44 (I): CA 60.469 60.469 59.370 1.099 RESID 44 (I): CB 39.933 39.933 40.918 -0.985 RESID 45 (E): N 129.083 129.083 127.299 1.784 RESID 45 (E): HA 4.144 4.144 4.186 -0.042 RESID 45 (E): C 174.368 174.368 175.071 -0.703 RESID 45 (E): CA 56.121 56.121 56.991 -0.870 RESID 45 (E): CB 29.979 29.979 30.324 -0.345 RESID 46 (A): N 127.014 127.014 129.729 -2.715 RESID 46 (A): HA 5.087 5.087 4.573 0.514 RESID 46 (A): C 175.515 175.515 176.153 -0.638 RESID 46 (A): CA 50.426 50.426 50.928 -0.502 RESID 46 (A): CB 23.581 23.581 20.999 2.582 RESID 47 (N): N 117.293 117.293 123.051 -5.758 RESID 47 (N): HA 5.059 5.059 4.977 0.082 RESID 47 (N): C 172.618 172.618 174.762 -2.144 RESID 47 (N): CA 51.733 51.733 52.336 -0.603 RESID 47 (N): CB 41.163 41.163 41.575 -0.412 RESID 48 (K): N 121.209 121.209 120.764 0.445 RESID 48 (K): HA 5.302 5.302 4.963 0.339 RESID 48 (K): C 175.186 175.186 176.512 -1.326 RESID 48 (K): CA 54.377 54.377 55.696 -1.319 RESID 48 (K): CB 34.817 34.817 34.109 0.708 RESID 49 (I): N 127.508 127.508 121.025 6.483 RESID 49 (I): HA 4.335 4.335 4.479 -0.144 RESID 49 (I): C 175.247 175.247 174.253 0.994 RESID 49 (I): CA 59.683 59.683 59.728 -0.045 RESID 49 (I): CB 39.941 39.941 37.342 2.599 RESID 50 (D): N 127.775 127.775 125.359 2.416 RESID 50 (D): HA 3.854 3.854 4.852 -0.998 RESID 50 (D): C 177.327 177.327 176.169 1.158 RESID 50 (D): CA 53.639 53.639 53.796 -0.157 RESID 50 (D): CB 40.857 40.857 41.551 -0.694 RESID 51 (S): N 123.948 123.948 119.242 4.706 RESID 51 (S): HA 4.660 4.660 4.633 0.027 RESID 51 (S): C 177.258 177.258 174.988 2.270 RESID 51 (S): CA 57.111 57.111 57.454 -0.343 RESID 51 (S): CB 63.271 63.271 66.208 -2.937 RESID 52 (G): N 112.626 112.626 112.434 0.192 RESID 52 (G): C 178.261 178.261 175.188 3.073 RESID 52 (G): CA 46.450 46.450 47.303 -0.853 RESID 53 (K): HA 4.119 4.119 4.139 -0.020 RESID 53 (K): C 178.526 178.526 176.822 1.704 RESID 53 (K): CA 58.349 58.349 57.354 0.995 RESID 53 (K): CB 32.038 32.038 32.244 -0.206 RESID 54 (L): N 117.133 117.133 118.117 -0.984 RESID 54 (L): HA 4.309 4.309 4.498 -0.190 RESID 54 (L): C 178.832 178.832 176.382 2.450 RESID 54 (L): CA 54.958 54.958 54.978 -0.020 RESID 54 (L): CB 41.155 41.155 44.670 -3.515 RESID 55 (G): N 106.946 106.946 106.732 0.214 RESID 55 (G): C 172.511 172.511 172.504 0.007 RESID 55 (G): CA 44.519 44.519 44.749 -0.230 RESID 56 (Y): N 119.500 119.500 123.788 -4.288 RESID 56 (Y): HA 5.267 5.267 4.773 0.494 RESID 56 (Y): C 177.412 177.412 174.044 3.368 RESID 56 (Y): CA 57.986 57.986 57.570 0.416 RESID 56 (Y): CB 40.838 40.838 40.867 -0.029 RESID 57 (S): N 114.460 114.460 115.434 -0.974 RESID 57 (S): HA 5.386 5.386 4.782 0.604 RESID 57 (S): C 171.818 171.818 172.653 -0.835 RESID 57 (S): CA 55.817 55.817 56.557 -0.740 RESID 57 (S): CB 65.566 65.566 66.746 -1.180 RESID 58 (I): N 121.240 121.240 121.178 0.062 RESID 58 (I): HA 5.538 5.538 5.014 0.524 RESID 58 (I): C 176.822 176.822 175.867 0.955 RESID 58 (I): CA 57.040 57.040 59.702 -2.662 RESID 58 (I): CB 39.157 39.157 38.687 0.470 RESID 59 (T): N 118.505 118.505 118.164 0.341 RESID 59 (T): HA 5.435 5.435 4.833 0.602 RESID 59 (T): C 172.703 172.703 172.668 0.035 RESID 59 (T): CA 58.889 58.889 59.832 -0.943 RESID 59 (T): CB 71.574 71.574 71.144 0.430 RESID 60 (V): N 111.299 111.299 116.326 -5.027 RESID 60 (V): HA 4.787 4.787 4.641 0.146 RESID 60 (V): C 173.802 173.802 173.778 0.024 RESID 60 (V): CA 58.594 58.594 58.885 -0.290 RESID 60 (V): CB 36.560 36.560 35.147 1.413 RESID 61 (A): N 125.688 125.688 121.937 3.751 RESID 61 (A): HA 4.678 4.678 4.399 0.280 RESID 61 (A): C 182.244 182.244 178.879 3.365 RESID 61 (A): CA 52.304 52.304 52.259 0.045 RESID 61 (A): CB 19.742 19.742 19.370 0.372 RESID 62 (E): N 122.612 122.612 120.059 2.553 RESID 62 (E): HA 3.970 3.970 4.094 -0.124 RESID 62 (E): C 175.922 175.922 176.970 -1.048 RESID 62 (E): CA 62.328 62.328 60.903 1.425 RESID 62 (E): CB 27.421 27.421 27.522 -0.101 RESID 63 (P): HA 4.486 4.486 4.454 0.032 RESID 63 (P): C 178.721 178.721 177.117 1.604 RESID 63 (P): CA 65.517 65.517 64.286 1.231 RESID 63 (P): CB 31.124 31.124 31.391 -0.267 RESID 64 (D): N 115.002 115.002 118.498 -3.496 RESID 64 (D): HA 4.994 4.994 4.777 0.217 RESID 64 (D): C 176.565 176.565 176.829 -0.264 RESID 64 (D): CA 54.701 54.701 55.139 -0.438 RESID 64 (D): CB 43.082 43.082 41.234 1.848 RESID 65 (F): N 122.010 122.010 121.181 0.829 RESID 65 (F): HA 3.926 3.926 4.116 -0.190 RESID 65 (F): C 175.918 175.918 176.772 -0.854 RESID 65 (F): CA 63.611 63.611 62.262 1.349 RESID 65 (F): CB 40.354 40.354 39.270 1.084 RESID 66 (T): N 112.195 112.195 113.658 -1.463 RESID 66 (T): HA 3.660 3.660 3.811 -0.151 RESID 66 (T): C 178.106 178.106 176.092 2.014 RESID 66 (T): CA 66.742 66.742 66.033 0.709 RESID 66 (T): CB 68.412 68.412 68.576 -0.164 RESID 67 (A): N 124.955 124.955 122.595 2.360 RESID 67 (A): HA 4.044 4.044 3.832 0.212 RESID 67 (A): C 180.268 180.268 178.806 1.462 RESID 67 (A): CA 54.618 54.618 54.529 0.089 RESID 67 (A): CB 18.408 18.408 17.905 0.503 RESID 68 (A): N 119.593 119.593 120.930 -1.337 RESID 68 (A): HA 3.966 3.966 3.968 -0.002 RESID 68 (A): C 181.033 181.033 179.440 1.593 RESID 68 (A): CA 55.623 55.623 54.970 0.653 RESID 68 (A): CB 19.802 19.802 18.062 1.740 RESID 69 (V): N 115.582 115.582 118.624 -3.042 RESID 69 (V): HA 3.257 3.257 3.353 -0.096 RESID 69 (V): C 179.000 179.000 177.851 1.149 RESID 69 (V): CA 66.077 66.077 67.056 -0.979 RESID 69 (V): CB 31.684 31.684 31.132 0.552 RESID 70 (Y): N 118.722 118.722 119.013 -0.291 RESID 70 (Y): HA 3.805 3.805 3.971 -0.166 RESID 70 (Y): C 180.084 180.084 177.902 2.182 RESID 70 (Y): CA 61.459 61.459 62.476 -1.017 RESID 70 (Y): CB 37.712 37.712 37.487 0.225 RESID 71 (W): N 117.180 117.180 118.517 -1.337 RESID 71 (W): HA 4.482 4.482 4.208 0.274 RESID 71 (W): C 180.643 180.643 178.845 1.798 RESID 71 (W): CA 58.833 58.833 58.712 0.121 RESID 71 (W): CB 30.133 30.133 29.376 0.757 RESID 72 (I): N 113.422 113.422 119.066 -5.644 RESID 72 (I): HA 4.452 4.452 3.709 0.743 RESID 72 (I): C 178.490 178.490 178.056 0.434 RESID 72 (I): CA 61.563 61.563 63.165 -1.602 RESID 72 (I): CB 37.491 37.491 36.692 0.799 RESID 73 (K): N 120.911 120.911 120.233 0.678 RESID 73 (K): HA 4.177 4.177 4.068 0.109 RESID 73 (K): C 179.460 179.460 177.916 1.544 RESID 73 (K): CA 58.310 58.310 59.593 -1.283 RESID 73 (K): CB 32.247 32.247 32.141 0.106 RESID 74 (T): N 110.017 110.017 112.074 -2.057 RESID 74 (T): HA 4.140 4.140 4.319 -0.179 RESID 74 (T): C 174.574 174.574 174.923 -0.349 RESID 74 (T): CA 63.019 63.019 64.007 -0.988 RESID 74 (T): CB 69.394 69.394 68.738 0.656 RESID 75 (Y): N 122.005 122.005 121.652 0.353 RESID 75 (Y): HA 4.468 4.468 4.515 -0.047 RESID 75 (Y): C 174.634 174.634 175.676 -1.042 RESID 75 (Y): CA 58.964 58.964 59.683 -0.719 RESID 75 (Y): CB 38.945 38.945 39.533 -0.588 N HA C CA CB H RESID 21 (K): -0.388 0.062 -0.475 -0.760 2.652 ----- RESID 22 (D): -1.477 -0.059 -0.049 1.212 -0.145 ----- RESID 23 (L): 0.961 0.281 1.016 0.332 1.802 ----- RESID 24 (L): -2.812 0.140 -0.335 0.540 4.016 ----- RESID 25 (K): -2.447 0.450 -0.277 0.273 2.643 ----- RESID 26 (G): -4.006 ----- 1.886 0.449 ----- ----- RESID 27 (L): -1.298 -0.049 4.204 0.062 -1.394 ----- RESID 28 (D): -3.464 0.305 0.699 -1.362 -2.325 ----- RESID 29 (Q): -3.776 -0.894 0.745 0.660 0.323 ----- RESID 30 (E): 0.255 0.042 3.822 0.409 -0.123 ----- RESID 31 (Q): 1.413 -0.087 2.476 0.062 1.714 ----- RESID 32 (A): -2.380 -0.193 1.516 -0.058 -0.997 ----- RESID 33 (N): -1.196 -0.110 3.293 -1.185 -1.310 ----- RESID 34 (E): 3.653 -0.053 1.409 0.348 -0.054 ----- RESID 35 (V): 0.074 0.067 1.794 1.577 -0.781 ----- RESID 36 (I): -1.717 -0.104 3.447 0.008 -1.323 ----- RESID 37 (A): -0.284 0.140 4.434 -0.075 0.020 ----- RESID 38 (V): 1.173 -0.071 2.196 0.328 0.084 ----- RESID 39 (L): -1.012 0.013 3.598 0.292 -0.878 ----- RESID 40 (Q): 4.304 -0.213 4.028 1.487 -0.077 ----- RESID 41 (M): 0.635 -0.248 0.556 1.398 -0.939 ----- RESID 42 (H): -0.058 -0.113 -3.178 -1.239 -1.800 ----- RESID 43 (N): -1.819 -0.048 -1.059 -0.211 -0.098 ----- RESID 44 (I): 0.105 -0.264 0.033 1.099 -0.985 ----- RESID 45 (E): 1.784 -0.042 -0.703 -0.870 -0.345 ----- RESID 46 (A): -2.715 0.514 -0.638 -0.502 2.582 ----- RESID 47 (N): -5.758 0.082 -2.144 -0.603 -0.412 ----- RESID 48 (K): 0.445 0.339 -1.326 -1.319 0.708 ----- RESID 49 (I): 6.483 -0.144 0.994 -0.045 2.599 ----- RESID 50 (D): 2.416 -0.998 1.158 -0.157 -0.694 ----- RESID 51 (S): 4.706 0.027 2.270 -0.343 -2.937 ----- RESID 52 (G): 0.192 ----- 3.073 -0.853 ----- ----- RESID 53 (K): ----- -0.020 1.704 0.995 -0.206 ----- RESID 54 (L): -0.984 -0.190 2.450 -0.020 -3.515 ----- RESID 55 (G): 0.214 ----- 0.007 -0.230 ----- ----- RESID 56 (Y): -4.288 0.494 3.368 0.416 -0.029 ----- RESID 57 (S): -0.974 0.604 -0.835 -0.740 -1.180 ----- RESID 58 (I): 0.062 0.524 0.955 -2.662 0.470 ----- RESID 59 (T): 0.341 0.602 0.035 -0.943 0.430 ----- RESID 60 (V): -5.027 0.146 0.024 -0.290 1.413 ----- RESID 61 (A): 3.751 0.280 3.365 0.045 0.372 ----- RESID 62 (E): 2.553 -0.124 -1.048 1.425 -0.101 ----- RESID 63 (P): ----- 0.032 1.604 1.231 -0.267 ----- RESID 64 (D): -3.496 0.217 -0.264 -0.438 1.848 ----- RESID 65 (F): 0.829 -0.190 -0.854 1.349 1.084 ----- RESID 66 (T): -1.463 -0.151 2.014 0.709 -0.164 ----- RESID 67 (A): 2.360 0.212 1.462 0.089 0.503 ----- RESID 68 (A): -1.337 -0.002 1.593 0.653 1.740 ----- RESID 69 (V): -3.042 -0.096 1.149 -0.979 0.552 ----- RESID 70 (Y): -0.291 -0.166 2.182 -1.017 0.225 ----- RESID 71 (W): -1.337 0.274 1.798 0.121 0.757 ----- RESID 72 (I): -5.644 0.743 0.434 -1.602 0.799 ----- RESID 73 (K): 0.678 0.109 1.544 -1.283 0.106 ----- RESID 74 (T): -2.057 -0.179 -0.349 -0.988 0.656 ----- RESID 75 (Y): 0.353 -0.047 -1.042 -0.719 -0.588 ----- DATA CS_STAT_INFO N RMS: 2.703 ppm Count: 54 Average Difference: 0.391 +/- 2.700 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 56 Average Difference: -0.049 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 1.999 ppm Count: 56 Average Difference: -1.077 +/- 1.700 ppm DATA CS_STAT_INFO CA RMS: 0.894 ppm Count: 56 Average Difference: 0.060 +/- 0.900 ppm DATA CS_STAT_INFO CB RMS: 1.408 ppm Count: 53 Average Difference: -0.131 +/- 1.415 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 20 (D): N 121.855 121.855 122.705 -0.850 RESID 20 (D): HA 4.824 4.824 4.495 0.329 RESID 20 (D): C 176.378 176.378 175.456 0.922 RESID 20 (D): CA 54.063 54.063 54.780 -0.717 RESID 20 (D): CB 41.753 41.753 40.082 1.671 RESID 21 (K): N 121.556 121.556 123.178 -1.622 RESID 21 (K): HA 4.493 4.493 4.414 0.079 RESID 21 (K): C 175.887 175.887 175.921 -0.034 RESID 21 (K): CA 54.395 54.395 54.247 0.148 RESID 21 (K): CB 35.006 35.006 33.049 1.957 RESID 22 (D): N 123.097 123.097 125.802 -2.705 RESID 22 (D): HA 4.558 4.558 4.641 -0.083 RESID 22 (D): C 175.402 175.402 175.298 0.104 RESID 22 (D): CA 55.514 55.514 53.894 1.620 RESID 22 (D): CB 40.854 40.854 40.946 -0.092 RESID 23 (L): N 126.265 126.265 124.971 1.294 RESID 23 (L): HA 4.680 4.680 4.410 0.270 RESID 23 (L): C 176.338 176.338 175.911 0.427 RESID 23 (L): CA 56.204 56.204 56.648 -0.444 RESID 23 (L): CB 45.211 45.211 43.000 2.211 RESID 24 (L): N 114.484 114.484 117.280 -2.796 RESID 24 (L): HA 4.789 4.789 4.475 0.314 RESID 24 (L): C 174.976 174.976 175.624 -0.648 RESID 24 (L): CA 53.674 53.674 54.165 -0.491 RESID 24 (L): CB 49.345 49.345 43.433 5.912 RESID 25 (K): N 118.529 118.529 119.843 -1.314 RESID 25 (K): HA 4.994 4.994 4.436 0.558 RESID 25 (K): C 176.242 176.242 176.370 -0.128 RESID 25 (K): CA 55.210 55.210 55.693 -0.483 RESID 25 (K): CB 35.992 35.992 33.587 2.405 RESID 26 (G): N 107.756 107.756 112.132 -4.376 RESID 26 (G): C 176.034 176.034 173.896 2.138 RESID 26 (G): CA 46.394 46.394 45.810 0.584 RESID 27 (L): N 120.147 120.147 120.506 -0.359 RESID 27 (L): HA 4.601 4.601 4.624 -0.023 RESID 27 (L): C 179.874 179.874 175.941 3.933 RESID 27 (L): CA 54.325 54.325 54.169 0.156 RESID 27 (L): CB 43.622 43.622 43.935 -0.313 RESID 28 (D): N 119.966 119.966 120.663 -0.697 RESID 28 (D): HA 5.096 5.096 4.919 0.177 RESID 28 (D): C 177.406 177.406 176.585 0.821 RESID 28 (D): CA 52.835 52.835 52.838 -0.003 RESID 28 (D): CB 41.180 41.180 43.946 -2.766 RESID 29 (Q): N 118.219 118.219 120.049 -1.830 RESID 29 (Q): HA 2.969 2.969 3.733 -0.764 RESID 29 (Q): C 178.379 178.379 177.549 0.830 RESID 29 (Q): CA 59.978 59.978 59.184 0.794 RESID 29 (Q): CB 28.897 28.897 28.154 0.743 RESID 30 (E): N 118.429 118.429 117.168 1.261 RESID 30 (E): HA 3.986 3.986 3.900 0.086 RESID 30 (E): C 182.812 182.812 178.582 4.230 RESID 30 (E): CA 59.730 59.730 59.063 0.667 RESID 30 (E): CB 28.936 28.936 28.729 0.207 RESID 31 (Q): N 120.672 120.672 119.592 1.080 RESID 31 (Q): HA 4.068 4.068 4.197 -0.129 RESID 31 (Q): C 180.864 180.864 177.788 3.076 RESID 31 (Q): CA 58.612 58.612 57.400 1.212 RESID 31 (Q): CB 29.844 29.844 28.629 1.215 RESID 32 (A): N 120.200 120.200 122.802 -2.602 RESID 32 (A): HA 3.771 3.771 3.920 -0.149 RESID 32 (A): C 180.339 180.339 179.093 1.246 RESID 32 (A): CA 55.122 55.122 55.100 0.022 RESID 32 (A): CB 17.289 17.289 18.339 -1.050 RESID 33 (N): N 115.507 115.507 116.379 -0.872 RESID 33 (N): HA 4.292 4.292 4.368 -0.076 RESID 33 (N): C 180.713 180.713 177.609 3.104 RESID 33 (N): CA 55.479 55.479 56.563 -1.084 RESID 33 (N): CB 37.104 37.104 38.555 -1.451 RESID 34 (E): N 122.826 122.826 118.485 4.341 RESID 34 (E): HA 4.083 4.083 4.066 0.017 RESID 34 (E): C 180.367 180.367 178.537 1.830 RESID 34 (E): CA 59.486 59.486 58.534 0.952 RESID 34 (E): CB 29.370 29.370 29.203 0.167 RESID 35 (V): N 119.909 119.909 119.936 -0.027 RESID 35 (V): HA 3.373 3.373 3.582 -0.209 RESID 35 (V): C 179.502 179.502 178.205 1.297 RESID 35 (V): CA 66.809 66.809 65.865 0.944 RESID 35 (V): CB 31.000 31.000 31.970 -0.970 RESID 36 (I): N 118.626 118.626 120.545 -1.919 RESID 36 (I): HA 3.514 3.514 3.712 -0.198 RESID 36 (I): C 180.436 180.436 176.625 3.811 RESID 36 (I): CA 64.355 64.355 63.668 0.687 RESID 36 (I): CB 36.534 36.534 37.692 -1.158 RESID 37 (A): N 122.361 122.361 123.619 -1.258 RESID 37 (A): HA 4.145 4.145 4.055 0.090 RESID 37 (A): C 183.902 183.902 179.334 4.568 RESID 37 (A): CA 55.433 55.433 55.012 0.421 RESID 37 (A): CB 17.807 17.807 18.143 -0.336 RESID 38 (V): N 120.987 120.987 118.480 2.507 RESID 38 (V): HA 3.630 3.630 3.776 -0.146 RESID 38 (V): C 180.529 180.529 177.569 2.960 RESID 38 (V): CA 66.453 66.453 65.078 1.375 RESID 38 (V): CB 31.763 31.763 31.978 -0.215 RESID 39 (L): N 119.408 119.408 120.392 -0.984 RESID 39 (L): HA 3.929 3.929 4.083 -0.154 RESID 39 (L): C 183.063 183.063 178.975 4.088 RESID 39 (L): CA 58.544 58.544 57.134 1.410 RESID 39 (L): CB 39.409 39.409 40.322 -0.913 RESID 40 (Q): N 121.514 121.514 120.184 1.330 RESID 40 (Q): HA 3.928 3.928 4.019 -0.091 RESID 40 (Q): C 183.366 183.366 179.114 4.252 RESID 40 (Q): CA 59.324 59.324 58.990 0.334 RESID 40 (Q): CB 28.254 28.254 28.666 -0.412 RESID 41 (M): N 119.672 119.672 118.577 1.095 RESID 41 (M): HA 4.032 4.032 4.273 -0.241 RESID 41 (M): C 177.125 177.125 176.872 0.253 RESID 41 (M): CA 57.763 57.763 56.941 0.823 RESID 41 (M): CB 31.579 31.579 32.647 -1.068 RESID 42 (H): N 115.329 115.329 115.064 0.265 RESID 42 (H): HA 4.371 4.371 4.469 -0.098 RESID 42 (H): C 171.216 171.216 174.724 -3.508 RESID 42 (H): CA 54.601 54.601 56.294 -1.693 RESID 42 (H): CB 27.399 27.399 29.986 -2.587 RESID 43 (N): N 112.995 112.995 115.973 -2.978 RESID 43 (N): HA 4.293 4.293 4.392 -0.099 RESID 43 (N): C 173.011 173.011 173.922 -0.911 RESID 43 (N): CA 54.571 54.571 54.578 -0.007 RESID 43 (N): CB 36.981 36.981 37.084 -0.103 RESID 44 (I): N 120.077 120.077 119.675 0.402 RESID 44 (I): HA 4.225 4.225 4.442 -0.217 RESID 44 (I): C 174.630 174.630 174.278 0.352 RESID 44 (I): CA 60.469 60.469 59.851 0.618 RESID 44 (I): CB 39.933 39.933 39.815 0.118 RESID 45 (E): N 129.083 129.083 128.670 0.413 RESID 45 (E): HA 4.144 4.144 4.402 -0.258 RESID 45 (E): C 174.368 174.368 175.154 -0.786 RESID 45 (E): CA 56.121 56.121 56.183 -0.062 RESID 45 (E): CB 29.979 29.979 30.095 -0.115 RESID 46 (A): N 127.014 127.014 126.303 0.711 RESID 46 (A): HA 5.087 5.087 4.782 0.305 RESID 46 (A): C 175.515 175.515 176.288 -0.773 RESID 46 (A): CA 50.426 50.426 50.932 -0.506 RESID 46 (A): CB 23.581 23.581 21.324 2.257 RESID 47 (N): N 117.293 117.293 118.529 -1.236 RESID 47 (N): HA 5.059 5.059 5.007 0.052 RESID 47 (N): C 172.618 172.618 173.928 -1.310 RESID 47 (N): CA 51.733 51.733 52.373 -0.640 RESID 47 (N): CB 41.163 41.163 40.820 0.343 RESID 48 (K): N 121.209 121.209 120.993 0.216 RESID 48 (K): HA 5.302 5.302 4.709 0.593 RESID 48 (K): C 175.186 175.186 176.386 -1.200 RESID 48 (K): CA 54.377 54.377 55.251 -0.874 RESID 48 (K): CB 34.817 34.817 32.870 1.947 RESID 49 (I): N 127.508 127.508 122.371 5.137 RESID 49 (I): HA 4.335 4.335 4.492 -0.157 RESID 49 (I): C 175.247 175.247 174.187 1.060 RESID 49 (I): CA 59.683 59.683 60.215 -0.533 RESID 49 (I): CB 39.941 39.941 38.415 1.526 RESID 50 (D): N 127.775 127.775 128.088 -0.313 RESID 50 (D): HA 3.854 3.854 5.191 -1.337 RESID 50 (D): C 177.327 177.327 175.751 1.576 RESID 50 (D): CA 53.639 53.639 53.505 0.134 RESID 50 (D): CB 40.857 40.857 42.475 -1.618 RESID 51 (S): N 123.948 123.948 120.857 3.091 RESID 51 (S): HA 4.660 4.660 4.653 0.007 RESID 51 (S): C 177.258 177.258 175.079 2.179 RESID 51 (S): CA 57.111 57.111 57.225 -0.114 RESID 51 (S): CB 63.271 63.271 66.469 -3.198 RESID 52 (G): N 112.626 112.626 112.020 0.606 RESID 52 (G): C 178.261 178.261 174.972 3.289 RESID 52 (G): CA 46.450 46.450 47.488 -1.038 RESID 53 (K): HA 4.119 4.119 4.246 -0.127 RESID 53 (K): C 178.526 178.526 176.364 2.162 RESID 53 (K): CA 58.349 58.349 56.916 1.433 RESID 53 (K): CB 32.038 32.038 31.881 0.157 RESID 54 (L): N 117.133 117.133 119.821 -2.688 RESID 54 (L): HA 4.309 4.309 4.430 -0.121 RESID 54 (L): C 178.832 178.832 176.839 1.993 RESID 54 (L): CA 54.958 54.958 55.114 -0.156 RESID 54 (L): CB 41.155 41.155 44.450 -3.295 RESID 55 (G): N 106.946 106.946 106.800 0.146 RESID 55 (G): C 172.511 172.511 172.826 -0.315 RESID 55 (G): CA 44.519 44.519 45.041 -0.522 RESID 56 (Y): N 119.500 119.500 123.424 -3.924 RESID 56 (Y): HA 5.267 5.267 4.671 0.596 RESID 56 (Y): C 177.412 177.412 174.554 2.858 RESID 56 (Y): CA 57.986 57.986 58.590 -0.604 RESID 56 (Y): CB 40.838 40.838 40.114 0.724 RESID 57 (S): N 114.460 114.460 117.251 -2.791 RESID 57 (S): HA 5.386 5.386 4.934 0.452 RESID 57 (S): C 171.818 171.818 172.677 -0.859 RESID 57 (S): CA 55.817 55.817 56.826 -1.009 RESID 57 (S): CB 65.566 65.566 67.057 -1.491 RESID 58 (I): N 121.240 121.240 122.349 -1.109 RESID 58 (I): HA 5.538 5.538 4.596 0.942 RESID 58 (I): C 176.822 176.822 175.827 0.995 RESID 58 (I): CA 57.040 57.040 59.855 -2.816 RESID 58 (I): CB 39.157 39.157 38.287 0.870 RESID 59 (T): N 118.505 118.505 120.052 -1.547 RESID 59 (T): HA 5.435 5.435 4.882 0.553 RESID 59 (T): C 172.703 172.703 172.756 -0.053 RESID 59 (T): CA 58.889 58.889 59.824 -0.935 RESID 59 (T): CB 71.574 71.574 71.073 0.501 RESID 60 (V): N 111.299 111.299 117.308 -6.009 RESID 60 (V): HA 4.787 4.787 4.693 0.094 RESID 60 (V): C 173.802 173.802 174.112 -0.310 RESID 60 (V): CA 58.594 58.594 59.215 -0.621 RESID 60 (V): CB 36.560 36.560 35.574 0.986 RESID 61 (A): N 125.688 125.688 121.516 4.172 RESID 61 (A): HA 4.678 4.678 4.240 0.438 RESID 61 (A): C 182.244 182.244 179.012 3.232 RESID 61 (A): CA 52.304 52.304 52.850 -0.546 RESID 61 (A): CB 19.742 19.742 19.352 0.390 RESID 62 (E): N 122.612 122.612 122.802 -0.190 RESID 62 (E): HA 3.970 3.970 4.025 -0.055 RESID 62 (E): C 175.922 175.922 176.909 -0.987 RESID 62 (E): CA 62.328 62.328 61.107 1.221 RESID 62 (E): CB 27.421 27.421 27.692 -0.271 RESID 63 (P): HA 4.486 4.486 4.406 0.080 RESID 63 (P): C 178.721 178.721 177.919 0.802 RESID 63 (P): CA 65.517 65.517 64.824 0.693 RESID 63 (P): CB 31.124 31.124 31.477 -0.353 RESID 64 (D): N 115.002 115.002 118.793 -3.791 RESID 64 (D): HA 4.994 4.994 4.639 0.355 RESID 64 (D): C 176.565 176.565 177.147 -0.582 RESID 64 (D): CA 54.701 54.701 55.555 -0.854 RESID 64 (D): CB 43.082 43.082 40.476 2.606 RESID 65 (F): N 122.010 122.010 121.016 0.994 RESID 65 (F): HA 3.926 3.926 4.170 -0.244 RESID 65 (F): C 175.918 175.918 176.450 -0.532 RESID 65 (F): CA 63.611 63.611 61.321 2.290 RESID 65 (F): CB 40.354 40.354 39.336 1.018 RESID 66 (T): N 112.195 112.195 113.991 -1.796 RESID 66 (T): HA 3.660 3.660 3.751 -0.091 RESID 66 (T): C 178.106 178.106 176.082 2.024 RESID 66 (T): CA 66.742 66.742 65.716 1.026 RESID 66 (T): CB 68.412 68.412 68.455 -0.043 RESID 67 (A): N 124.955 124.955 122.811 2.144 RESID 67 (A): HA 4.044 4.044 3.704 0.340 RESID 67 (A): C 180.268 180.268 178.481 1.787 RESID 67 (A): CA 54.618 54.618 54.304 0.314 RESID 67 (A): CB 18.408 18.408 18.105 0.303 RESID 68 (A): N 119.593 119.593 122.099 -2.506 RESID 68 (A): HA 3.966 3.966 3.984 -0.018 RESID 68 (A): C 181.033 181.033 179.475 1.558 RESID 68 (A): CA 55.623 55.623 55.174 0.449 RESID 68 (A): CB 19.802 19.802 18.052 1.750 RESID 69 (V): N 115.582 115.582 117.547 -1.965 RESID 69 (V): HA 3.257 3.257 3.466 -0.209 RESID 69 (V): C 179.000 179.000 177.696 1.304 RESID 69 (V): CA 66.077 66.077 66.301 -0.224 RESID 69 (V): CB 31.684 31.684 30.538 1.146 RESID 70 (Y): N 118.722 118.722 121.025 -2.303 RESID 70 (Y): HA 3.805 3.805 3.927 -0.122 RESID 70 (Y): C 180.084 180.084 177.554 2.530 RESID 70 (Y): CA 61.459 61.459 62.298 -0.839 RESID 70 (Y): CB 37.712 37.712 38.019 -0.307 RESID 71 (W): N 117.180 117.180 117.773 -0.593 RESID 71 (W): HA 4.482 4.482 4.418 0.064 RESID 71 (W): C 180.643 180.643 178.978 1.665 RESID 71 (W): CA 58.833 58.833 58.711 0.122 RESID 71 (W): CB 30.133 30.133 29.629 0.504 RESID 72 (I): N 113.422 113.422 118.238 -4.816 RESID 72 (I): HA 4.452 4.452 3.829 0.623 RESID 72 (I): C 178.490 178.490 177.866 0.624 RESID 72 (I): CA 61.563 61.563 61.946 -0.383 RESID 72 (I): CB 37.491 37.491 36.860 0.631 RESID 73 (K): N 120.911 120.911 120.044 0.867 RESID 73 (K): HA 4.177 4.177 4.055 0.122 RESID 73 (K): C 179.460 179.460 178.009 1.451 RESID 73 (K): CA 58.310 58.310 58.859 -0.549 RESID 73 (K): CB 32.247 32.247 32.123 0.124 RESID 74 (T): N 110.017 110.017 114.012 -3.995 RESID 74 (T): HA 4.140 4.140 4.158 -0.018 RESID 74 (T): C 174.574 174.574 175.463 -0.889 RESID 74 (T): CA 63.019 63.019 64.473 -1.454 RESID 74 (T): CB 69.394 69.394 69.018 0.376 RESID 75 (Y): N 122.005 122.005 121.306 0.699 RESID 75 (Y): HA 4.468 4.468 4.378 0.090 RESID 75 (Y): C 174.634 174.634 175.702 -1.068 RESID 75 (Y): CA 58.964 58.964 59.891 -0.927 RESID 75 (Y): CB 38.945 38.945 39.346 -0.401 N HA C CA CB H RESID 21 (K): -1.622 0.079 -0.034 0.148 1.957 ----- RESID 22 (D): -2.705 -0.083 0.104 1.620 -0.092 ----- RESID 23 (L): 1.294 0.270 0.427 -0.444 2.211 ----- RESID 24 (L): -2.796 0.314 -0.648 -0.491 5.912 ----- RESID 25 (K): -1.314 0.558 -0.128 -0.483 2.405 ----- RESID 26 (G): -4.376 ----- 2.138 0.584 ----- ----- RESID 27 (L): -0.359 -0.023 3.933 0.156 -0.313 ----- RESID 28 (D): -0.697 0.177 0.821 -0.003 -2.766 ----- RESID 29 (Q): -1.830 -0.764 0.830 0.794 0.743 ----- RESID 30 (E): 1.261 0.086 4.230 0.667 0.207 ----- RESID 31 (Q): 1.080 -0.129 3.076 1.212 1.215 ----- RESID 32 (A): -2.602 -0.149 1.246 0.022 -1.050 ----- RESID 33 (N): -0.872 -0.076 3.104 -1.084 -1.451 ----- RESID 34 (E): 4.341 0.017 1.830 0.952 0.167 ----- RESID 35 (V): -0.027 -0.209 1.297 0.944 -0.970 ----- RESID 36 (I): -1.919 -0.198 3.811 0.687 -1.158 ----- RESID 37 (A): -1.258 0.090 4.568 0.421 -0.336 ----- RESID 38 (V): 2.507 -0.146 2.960 1.375 -0.215 ----- RESID 39 (L): -0.984 -0.154 4.088 1.410 -0.913 ----- RESID 40 (Q): 1.330 -0.091 4.252 0.334 -0.412 ----- RESID 41 (M): 1.095 -0.241 0.253 0.823 -1.068 ----- RESID 42 (H): 0.265 -0.098 -3.508 -1.693 -2.587 ----- RESID 43 (N): -2.978 -0.099 -0.911 -0.007 -0.103 ----- RESID 44 (I): 0.402 -0.217 0.352 0.618 0.118 ----- RESID 45 (E): 0.413 -0.258 -0.786 -0.062 -0.115 ----- RESID 46 (A): 0.711 0.305 -0.773 -0.506 2.257 ----- RESID 47 (N): -1.236 0.052 -1.310 -0.640 0.343 ----- RESID 48 (K): 0.216 0.593 -1.200 -0.874 1.947 ----- RESID 49 (I): 5.137 -0.157 1.060 -0.533 1.526 ----- RESID 50 (D): -0.313 -1.337 1.576 0.134 -1.618 ----- RESID 51 (S): 3.091 0.007 2.179 -0.114 -3.198 ----- RESID 52 (G): 0.606 ----- 3.289 -1.038 ----- ----- RESID 53 (K): ----- -0.127 2.162 1.433 0.157 ----- RESID 54 (L): -2.688 -0.121 1.993 -0.156 -3.295 ----- RESID 55 (G): 0.146 ----- -0.315 -0.522 ----- ----- RESID 56 (Y): -3.924 0.596 2.858 -0.604 0.724 ----- RESID 57 (S): -2.791 0.452 -0.859 -1.009 -1.491 ----- RESID 58 (I): -1.109 0.942 0.995 -2.816 0.870 ----- RESID 59 (T): -1.547 0.553 -0.053 -0.935 0.501 ----- RESID 60 (V): -6.009 0.094 -0.310 -0.621 0.986 ----- RESID 61 (A): 4.172 0.438 3.232 -0.546 0.390 ----- RESID 62 (E): -0.190 -0.055 -0.987 1.221 -0.271 ----- RESID 63 (P): ----- 0.080 0.802 0.693 -0.353 ----- RESID 64 (D): -3.791 0.355 -0.582 -0.854 2.606 ----- RESID 65 (F): 0.994 -0.244 -0.532 2.290 1.018 ----- RESID 66 (T): -1.796 -0.091 2.024 1.026 -0.043 ----- RESID 67 (A): 2.144 0.340 1.787 0.314 0.303 ----- RESID 68 (A): -2.506 -0.018 1.558 0.449 1.750 ----- RESID 69 (V): -1.965 -0.209 1.304 -0.224 1.146 ----- RESID 70 (Y): -2.303 -0.122 2.530 -0.839 -0.307 ----- RESID 71 (W): -0.593 0.064 1.665 0.122 0.504 ----- RESID 72 (I): -4.816 0.623 0.624 -0.383 0.631 ----- RESID 73 (K): 0.867 0.122 1.451 -0.549 0.124 ----- RESID 74 (T): -3.995 -0.018 -0.889 -1.454 0.376 ----- RESID 75 (Y): 0.699 0.090 -1.068 -0.927 -0.401 ----- DATA CS_STAT_INFO N RMS: 2.374 ppm Count: 54 Average Difference: 0.666 +/- 2.300 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 56 Average Difference: -0.057 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 2.065 ppm Count: 56 Average Difference: -1.115 +/- 1.753 ppm DATA CS_STAT_INFO CA RMS: 0.924 ppm Count: 56 Average Difference: 0.012 +/- 0.932 ppm DATA CS_STAT_INFO CB RMS: 1.567 ppm Count: 53 Average Difference: -0.193 +/- 1.570 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 20 (D): N 121.855 121.855 122.973 -1.118 RESID 20 (D): HA 4.824 4.824 4.197 0.626 RESID 20 (D): C 176.378 176.378 175.745 0.633 RESID 20 (D): CA 54.063 54.063 57.474 -3.411 RESID 20 (D): CB 41.753 41.753 40.238 1.515 RESID 21 (K): N 121.556 121.556 121.480 0.076 RESID 21 (K): HA 4.493 4.493 4.179 0.314 RESID 21 (K): C 175.887 175.887 176.384 -0.497 RESID 21 (K): CA 54.395 54.395 56.309 -1.914 RESID 21 (K): CB 35.006 35.006 32.341 2.665 RESID 22 (D): N 123.097 123.097 122.860 0.237 RESID 22 (D): HA 4.558 4.558 4.482 0.076 RESID 22 (D): C 175.402 175.402 175.484 -0.082 RESID 22 (D): CA 55.514 55.514 54.315 1.199 RESID 22 (D): CB 40.854 40.854 40.964 -0.110 RESID 23 (L): N 126.265 126.265 125.274 0.991 RESID 23 (L): HA 4.680 4.680 4.502 0.178 RESID 23 (L): C 176.338 176.338 175.287 1.051 RESID 23 (L): CA 56.204 56.204 55.717 0.487 RESID 23 (L): CB 45.211 45.211 43.381 1.830 RESID 24 (L): N 114.484 114.484 117.450 -2.966 RESID 24 (L): HA 4.789 4.789 4.652 0.137 RESID 24 (L): C 174.976 174.976 174.552 0.424 RESID 24 (L): CA 53.674 53.674 53.646 0.028 RESID 24 (L): CB 49.345 49.345 45.982 3.363 RESID 25 (K): N 118.529 118.529 120.709 -2.180 RESID 25 (K): HA 4.994 4.994 4.404 0.590 RESID 25 (K): C 176.242 176.242 176.297 -0.055 RESID 25 (K): CA 55.210 55.210 55.701 -0.491 RESID 25 (K): CB 35.992 35.992 33.817 2.175 RESID 26 (G): N 107.756 107.756 111.465 -3.709 RESID 26 (G): C 176.034 176.034 173.900 2.134 RESID 26 (G): CA 46.394 46.394 45.502 0.892 RESID 27 (L): N 120.147 120.147 120.763 -0.616 RESID 27 (L): HA 4.601 4.601 4.743 -0.142 RESID 27 (L): C 179.874 179.874 175.891 3.983 RESID 27 (L): CA 54.325 54.325 53.956 0.369 RESID 27 (L): CB 43.622 43.622 43.805 -0.183 RESID 28 (D): N 119.966 119.966 122.122 -2.156 RESID 28 (D): HA 5.096 5.096 4.881 0.215 RESID 28 (D): C 177.406 177.406 177.487 -0.081 RESID 28 (D): CA 52.835 52.835 53.842 -1.006 RESID 28 (D): CB 41.180 41.180 44.035 -2.855 RESID 29 (Q): N 118.219 118.219 119.947 -1.728 RESID 29 (Q): HA 2.969 2.969 3.834 -0.865 RESID 29 (Q): C 178.379 178.379 177.591 0.788 RESID 29 (Q): CA 59.978 59.978 59.875 0.103 RESID 29 (Q): CB 28.897 28.897 28.135 0.762 RESID 30 (E): N 118.429 118.429 115.506 2.923 RESID 30 (E): HA 3.986 3.986 4.032 -0.046 RESID 30 (E): C 182.812 182.812 178.191 4.621 RESID 30 (E): CA 59.730 59.730 58.897 0.833 RESID 30 (E): CB 28.936 28.936 28.661 0.275 RESID 31 (Q): N 120.672 120.672 118.763 1.909 RESID 31 (Q): HA 4.068 4.068 4.307 -0.239 RESID 31 (Q): C 180.864 180.864 178.357 2.507 RESID 31 (Q): CA 58.612 58.612 57.707 0.905 RESID 31 (Q): CB 29.844 29.844 29.382 0.462 RESID 32 (A): N 120.200 120.200 122.898 -2.698 RESID 32 (A): HA 3.771 3.771 4.043 -0.272 RESID 32 (A): C 180.339 180.339 178.971 1.368 RESID 32 (A): CA 55.122 55.122 54.458 0.664 RESID 32 (A): CB 17.289 17.289 18.283 -0.994 RESID 33 (N): N 115.507 115.507 116.652 -1.145 RESID 33 (N): HA 4.292 4.292 4.390 -0.098 RESID 33 (N): C 180.713 180.713 177.645 3.068 RESID 33 (N): CA 55.479 55.479 56.455 -0.976 RESID 33 (N): CB 37.104 37.104 38.580 -1.476 RESID 34 (E): N 122.826 122.826 118.522 4.304 RESID 34 (E): HA 4.083 4.083 4.096 -0.013 RESID 34 (E): C 180.367 180.367 178.067 2.300 RESID 34 (E): CA 59.486 59.486 58.491 0.995 RESID 34 (E): CB 29.370 29.370 29.918 -0.548 RESID 35 (V): N 119.909 119.909 120.179 -0.270 RESID 35 (V): HA 3.373 3.373 3.186 0.187 RESID 35 (V): C 179.502 179.502 177.770 1.732 RESID 35 (V): CA 66.809 66.809 66.300 0.508 RESID 35 (V): CB 31.000 31.000 31.758 -0.758 RESID 36 (I): N 118.626 118.626 118.614 0.012 RESID 36 (I): HA 3.514 3.514 3.832 -0.318 RESID 36 (I): C 180.436 180.436 176.619 3.817 RESID 36 (I): CA 64.355 64.355 63.230 1.125 RESID 36 (I): CB 36.534 36.534 37.886 -1.353 RESID 37 (A): N 122.361 122.361 123.909 -1.548 RESID 37 (A): HA 4.145 4.145 4.017 0.128 RESID 37 (A): C 183.902 183.902 179.177 4.725 RESID 37 (A): CA 55.433 55.433 55.255 0.177 RESID 37 (A): CB 17.807 17.807 17.860 -0.053 RESID 38 (V): N 120.987 120.987 118.188 2.799 RESID 38 (V): HA 3.630 3.630 3.734 -0.104 RESID 38 (V): C 180.529 180.529 177.450 3.079 RESID 38 (V): CA 66.453 66.453 64.903 1.551 RESID 38 (V): CB 31.763 31.763 32.032 -0.269 RESID 39 (L): N 119.408 119.408 120.822 -1.414 RESID 39 (L): HA 3.929 3.929 4.033 -0.104 RESID 39 (L): C 183.063 183.063 178.523 4.540 RESID 39 (L): CA 58.544 58.544 58.272 0.272 RESID 39 (L): CB 39.409 39.409 41.689 -2.280 RESID 40 (Q): N 121.514 121.514 119.093 2.421 RESID 40 (Q): HA 3.928 3.928 3.978 -0.050 RESID 40 (Q): C 183.366 183.366 178.423 4.943 RESID 40 (Q): CA 59.324 59.324 58.662 0.662 RESID 40 (Q): CB 28.254 28.254 28.755 -0.500 RESID 41 (M): N 119.672 119.672 117.614 2.058 RESID 41 (M): HA 4.032 4.032 4.140 -0.108 RESID 41 (M): C 177.125 177.125 177.424 -0.299 RESID 41 (M): CA 57.763 57.763 56.978 0.785 RESID 41 (M): CB 31.579 31.579 32.504 -0.925 RESID 42 (H): N 115.329 115.329 114.566 0.763 RESID 42 (H): HA 4.371 4.371 4.472 -0.101 RESID 42 (H): C 171.216 171.216 174.388 -3.172 RESID 42 (H): CA 54.601 54.601 56.652 -2.051 RESID 42 (H): CB 27.399 27.399 29.719 -2.320 RESID 43 (N): N 112.995 112.995 115.140 -2.145 RESID 43 (N): HA 4.293 4.293 4.417 -0.124 RESID 43 (N): C 173.011 173.011 174.678 -1.667 RESID 43 (N): CA 54.571 54.571 53.989 0.582 RESID 43 (N): CB 36.981 36.981 37.404 -0.423 RESID 44 (I): N 120.077 120.077 118.627 1.450 RESID 44 (I): HA 4.225 4.225 4.260 -0.035 RESID 44 (I): C 174.630 174.630 175.200 -0.570 RESID 44 (I): CA 60.469 60.469 60.622 -0.153 RESID 44 (I): CB 39.933 39.933 39.404 0.529 RESID 45 (E): N 129.083 129.083 128.751 0.332 RESID 45 (E): HA 4.144 4.144 4.211 -0.067 RESID 45 (E): C 174.368 174.368 175.150 -0.782 RESID 45 (E): CA 56.121 56.121 56.690 -0.569 RESID 45 (E): CB 29.979 29.979 29.899 0.080 RESID 46 (A): N 127.014 127.014 128.620 -1.606 RESID 46 (A): HA 5.087 5.087 4.642 0.445 RESID 46 (A): C 175.515 175.515 176.797 -1.282 RESID 46 (A): CA 50.426 50.426 51.005 -0.579 RESID 46 (A): CB 23.581 23.581 20.255 3.326 RESID 47 (N): N 117.293 117.293 121.728 -4.435 RESID 47 (N): HA 5.059 5.059 4.982 0.077 RESID 47 (N): C 172.618 172.618 173.499 -0.881 RESID 47 (N): CA 51.733 51.733 52.372 -0.639 RESID 47 (N): CB 41.163 41.163 41.046 0.117 RESID 48 (K): N 121.209 121.209 121.807 -0.598 RESID 48 (K): HA 5.302 5.302 4.628 0.674 RESID 48 (K): C 175.186 175.186 175.840 -0.654 RESID 48 (K): CA 54.377 54.377 55.050 -0.673 RESID 48 (K): CB 34.817 34.817 34.310 0.507 RESID 49 (I): N 127.508 127.508 122.526 4.982 RESID 49 (I): HA 4.335 4.335 4.524 -0.189 RESID 49 (I): C 175.247 175.247 173.751 1.496 RESID 49 (I): CA 59.683 59.683 60.410 -0.728 RESID 49 (I): CB 39.941 39.941 41.160 -1.219 RESID 50 (D): N 127.775 127.775 126.257 1.518 RESID 50 (D): HA 3.854 3.854 5.264 -1.410 RESID 50 (D): C 177.327 177.327 175.465 1.862 RESID 50 (D): CA 53.639 53.639 53.497 0.142 RESID 50 (D): CB 40.857 40.857 42.833 -1.976 RESID 51 (S): N 123.948 123.948 120.288 3.660 RESID 51 (S): HA 4.660 4.660 4.682 -0.022 RESID 51 (S): C 177.258 177.258 174.956 2.302 RESID 51 (S): CA 57.111 57.111 57.291 -0.180 RESID 51 (S): CB 63.271 63.271 66.427 -3.156 RESID 52 (G): N 112.626 112.626 111.416 1.210 RESID 52 (G): C 178.261 178.261 174.953 3.308 RESID 52 (G): CA 46.450 46.450 47.326 -0.876 RESID 53 (K): HA 4.119 4.119 4.190 -0.071 RESID 53 (K): C 178.526 178.526 176.386 2.140 RESID 53 (K): CA 58.349 58.349 57.187 1.162 RESID 53 (K): CB 32.038 32.038 31.811 0.227 RESID 54 (L): N 117.133 117.133 117.643 -0.510 RESID 54 (L): HA 4.309 4.309 4.531 -0.222 RESID 54 (L): C 178.832 178.832 177.563 1.269 RESID 54 (L): CA 54.958 54.958 55.393 -0.435 RESID 54 (L): CB 41.155 41.155 44.455 -3.300 RESID 55 (G): N 106.946 106.946 108.314 -1.368 RESID 55 (G): C 172.511 172.511 172.554 -0.043 RESID 55 (G): CA 44.519 44.519 45.416 -0.897 RESID 56 (Y): N 119.500 119.500 125.307 -5.807 RESID 56 (Y): HA 5.267 5.267 4.852 0.415 RESID 56 (Y): C 177.412 177.412 173.430 3.982 RESID 56 (Y): CA 57.986 57.986 57.496 0.490 RESID 56 (Y): CB 40.838 40.838 41.104 -0.266 RESID 57 (S): N 114.460 114.460 118.862 -4.402 RESID 57 (S): HA 5.386 5.386 4.810 0.576 RESID 57 (S): C 171.818 171.818 172.349 -0.531 RESID 57 (S): CA 55.817 55.817 56.709 -0.892 RESID 57 (S): CB 65.566 65.566 67.105 -1.539 RESID 58 (I): N 121.240 121.240 119.573 1.667 RESID 58 (I): HA 5.538 5.538 4.788 0.750 RESID 58 (I): C 176.822 176.822 175.420 1.402 RESID 58 (I): CA 57.040 57.040 59.223 -2.183 RESID 58 (I): CB 39.157 39.157 39.989 -0.832 RESID 59 (T): N 118.505 118.505 116.859 1.646 RESID 59 (T): HA 5.435 5.435 4.739 0.696 RESID 59 (T): C 172.703 172.703 172.661 0.042 RESID 59 (T): CA 58.889 58.889 60.195 -1.306 RESID 59 (T): CB 71.574 71.574 71.004 0.570 RESID 60 (V): N 111.299 111.299 117.883 -6.584 RESID 60 (V): HA 4.787 4.787 4.830 -0.043 RESID 60 (V): C 173.802 173.802 174.209 -0.407 RESID 60 (V): CA 58.594 58.594 58.050 0.544 RESID 60 (V): CB 36.560 36.560 35.319 1.240 RESID 61 (A): N 125.688 125.688 122.463 3.225 RESID 61 (A): HA 4.678 4.678 4.237 0.441 RESID 61 (A): C 182.244 182.244 178.063 4.181 RESID 61 (A): CA 52.304 52.304 52.237 0.067 RESID 61 (A): CB 19.742 19.742 19.585 0.157 RESID 62 (E): N 122.612 122.612 121.267 1.345 RESID 62 (E): HA 3.970 3.970 4.025 -0.055 RESID 62 (E): C 175.922 175.922 177.474 -1.552 RESID 62 (E): CA 62.328 62.328 60.625 1.703 RESID 62 (E): CB 27.421 27.421 27.941 -0.520 RESID 63 (P): HA 4.486 4.486 4.321 0.165 RESID 63 (P): C 178.721 178.721 177.735 0.986 RESID 63 (P): CA 65.517 65.517 65.279 0.238 RESID 63 (P): CB 31.124 31.124 31.344 -0.220 RESID 64 (D): N 115.002 115.002 118.354 -3.352 RESID 64 (D): HA 4.994 4.994 4.625 0.369 RESID 64 (D): C 176.565 176.565 177.026 -0.461 RESID 64 (D): CA 54.701 54.701 55.697 -0.996 RESID 64 (D): CB 43.082 43.082 40.281 2.801 RESID 65 (F): N 122.010 122.010 120.986 1.024 RESID 65 (F): HA 3.926 3.926 4.215 -0.289 RESID 65 (F): C 175.918 175.918 176.127 -0.209 RESID 65 (F): CA 63.611 63.611 61.251 2.360 RESID 65 (F): CB 40.354 40.354 39.297 1.057 RESID 66 (T): N 112.195 112.195 114.787 -2.592 RESID 66 (T): HA 3.660 3.660 3.799 -0.139 RESID 66 (T): C 178.106 178.106 176.078 2.028 RESID 66 (T): CA 66.742 66.742 66.538 0.204 RESID 66 (T): CB 68.412 68.412 68.317 0.095 RESID 67 (A): N 124.955 124.955 122.716 2.239 RESID 67 (A): HA 4.044 4.044 3.616 0.428 RESID 67 (A): C 180.268 180.268 178.514 1.754 RESID 67 (A): CA 54.618 54.618 54.057 0.561 RESID 67 (A): CB 18.408 18.408 17.810 0.598 RESID 68 (A): N 119.593 119.593 122.183 -2.590 RESID 68 (A): HA 3.966 3.966 3.866 0.100 RESID 68 (A): C 181.033 181.033 178.994 2.039 RESID 68 (A): CA 55.623 55.623 55.193 0.430 RESID 68 (A): CB 19.802 19.802 18.178 1.624 RESID 69 (V): N 115.582 115.582 116.656 -1.074 RESID 69 (V): HA 3.257 3.257 3.555 -0.298 RESID 69 (V): C 179.000 179.000 177.926 1.074 RESID 69 (V): CA 66.077 66.077 65.656 0.421 RESID 69 (V): CB 31.684 31.684 30.699 0.985 RESID 70 (Y): N 118.722 118.722 120.579 -1.857 RESID 70 (Y): HA 3.805 3.805 3.976 -0.171 RESID 70 (Y): C 180.084 180.084 176.991 3.093 RESID 70 (Y): CA 61.459 61.459 61.534 -0.075 RESID 70 (Y): CB 37.712 37.712 38.328 -0.616 RESID 71 (W): N 117.180 117.180 117.076 0.104 RESID 71 (W): HA 4.482 4.482 4.512 -0.030 RESID 71 (W): C 180.643 180.643 178.507 2.136 RESID 71 (W): CA 58.833 58.833 58.612 0.221 RESID 71 (W): CB 30.133 30.133 30.095 0.038 RESID 72 (I): N 113.422 113.422 117.291 -3.869 RESID 72 (I): HA 4.452 4.452 4.164 0.288 RESID 72 (I): C 178.490 178.490 178.425 0.065 RESID 72 (I): CA 61.563 61.563 61.563 0.000 RESID 72 (I): CB 37.491 37.491 36.193 1.298 RESID 73 (K): N 120.911 120.911 121.585 -0.674 RESID 73 (K): HA 4.177 4.177 4.099 0.078 RESID 73 (K): C 179.460 179.460 177.782 1.678 RESID 73 (K): CA 58.310 58.310 58.838 -0.528 RESID 73 (K): CB 32.247 32.247 32.120 0.127 RESID 74 (T): N 110.017 110.017 109.654 0.363 RESID 74 (T): HA 4.140 4.140 4.191 -0.051 RESID 74 (T): C 174.574 174.574 175.037 -0.463 RESID 74 (T): CA 63.019 63.019 63.089 -0.070 RESID 74 (T): CB 69.394 69.394 69.561 -0.168 RESID 75 (Y): N 122.005 122.005 122.974 -0.969 RESID 75 (Y): HA 4.468 4.468 4.591 -0.123 RESID 75 (Y): C 174.634 174.634 174.678 -0.044 RESID 75 (Y): CA 58.964 58.964 58.463 0.501 RESID 75 (Y): CB 38.945 38.945 38.466 0.479 N HA C CA CB H RESID 21 (K): 0.076 0.314 -0.497 -1.914 2.665 ----- RESID 22 (D): 0.237 0.076 -0.082 1.199 -0.110 ----- RESID 23 (L): 0.991 0.178 1.051 0.487 1.830 ----- RESID 24 (L): -2.966 0.137 0.424 0.028 3.363 ----- RESID 25 (K): -2.180 0.590 -0.055 -0.491 2.175 ----- RESID 26 (G): -3.709 ----- 2.134 0.892 ----- ----- RESID 27 (L): -0.616 -0.142 3.983 0.369 -0.183 ----- RESID 28 (D): -2.156 0.215 -0.081 -1.006 -2.855 ----- RESID 29 (Q): -1.728 -0.865 0.788 0.103 0.762 ----- RESID 30 (E): 2.923 -0.046 4.621 0.833 0.275 ----- RESID 31 (Q): 1.909 -0.239 2.507 0.905 0.462 ----- RESID 32 (A): -2.698 -0.272 1.368 0.664 -0.994 ----- RESID 33 (N): -1.145 -0.098 3.068 -0.976 -1.476 ----- RESID 34 (E): 4.304 -0.013 2.300 0.995 -0.548 ----- RESID 35 (V): -0.270 0.187 1.732 0.508 -0.758 ----- RESID 36 (I): 0.012 -0.318 3.817 1.125 -1.353 ----- RESID 37 (A): -1.548 0.128 4.725 0.177 -0.053 ----- RESID 38 (V): 2.799 -0.104 3.079 1.551 -0.269 ----- RESID 39 (L): -1.414 -0.104 4.540 0.272 -2.280 ----- RESID 40 (Q): 2.421 -0.050 4.943 0.662 -0.500 ----- RESID 41 (M): 2.058 -0.108 -0.299 0.785 -0.925 ----- RESID 42 (H): 0.763 -0.101 -3.172 -2.051 -2.320 ----- RESID 43 (N): -2.145 -0.124 -1.667 0.582 -0.423 ----- RESID 44 (I): 1.450 -0.035 -0.570 -0.153 0.529 ----- RESID 45 (E): 0.332 -0.067 -0.782 -0.569 0.080 ----- RESID 46 (A): -1.606 0.445 -1.282 -0.579 3.326 ----- RESID 47 (N): -4.435 0.077 -0.881 -0.639 0.117 ----- RESID 48 (K): -0.598 0.674 -0.654 -0.673 0.507 ----- RESID 49 (I): 4.982 -0.189 1.496 -0.728 -1.219 ----- RESID 50 (D): 1.518 -1.410 1.862 0.142 -1.976 ----- RESID 51 (S): 3.660 -0.022 2.302 -0.180 -3.156 ----- RESID 52 (G): 1.210 ----- 3.308 -0.876 ----- ----- RESID 53 (K): ----- -0.071 2.140 1.162 0.227 ----- RESID 54 (L): -0.510 -0.222 1.269 -0.435 -3.300 ----- RESID 55 (G): -1.368 ----- -0.043 -0.897 ----- ----- RESID 56 (Y): -5.807 0.415 3.982 0.490 -0.266 ----- RESID 57 (S): -4.402 0.576 -0.531 -0.892 -1.539 ----- RESID 58 (I): 1.667 0.750 1.402 -2.183 -0.832 ----- RESID 59 (T): 1.646 0.696 0.042 -1.306 0.570 ----- RESID 60 (V): -6.584 -0.043 -0.407 0.544 1.240 ----- RESID 61 (A): 3.225 0.441 4.181 0.067 0.157 ----- RESID 62 (E): 1.345 -0.055 -1.552 1.703 -0.520 ----- RESID 63 (P): ----- 0.165 0.986 0.238 -0.220 ----- RESID 64 (D): -3.352 0.369 -0.461 -0.996 2.801 ----- RESID 65 (F): 1.024 -0.289 -0.209 2.360 1.057 ----- RESID 66 (T): -2.592 -0.139 2.028 0.204 0.095 ----- RESID 67 (A): 2.239 0.428 1.754 0.561 0.598 ----- RESID 68 (A): -2.590 0.100 2.039 0.430 1.624 ----- RESID 69 (V): -1.074 -0.298 1.074 0.421 0.985 ----- RESID 70 (Y): -1.857 -0.171 3.093 -0.075 -0.616 ----- RESID 71 (W): 0.104 -0.030 2.136 0.221 0.038 ----- RESID 72 (I): -3.869 0.288 0.065 0.000 1.298 ----- RESID 73 (K): -0.674 0.078 1.678 -0.528 0.127 ----- RESID 74 (T): 0.363 -0.051 -0.463 -0.070 -0.168 ----- RESID 75 (Y): -0.969 -0.123 -0.044 0.501 0.479 ----- DATA CS_STAT_INFO N RMS: 2.507 ppm Count: 54 Average Difference: 0.421 +/- 2.495 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 56 Average Difference: -0.053 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 2.218 ppm Count: 56 Average Difference: -1.229 +/- 1.863 ppm DATA CS_STAT_INFO CA RMS: 1.005 ppm Count: 56 Average Difference: 0.008 +/- 1.014 ppm DATA CS_STAT_INFO CB RMS: 1.468 ppm Count: 53 Average Difference: -0.001 +/- 1.482 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 20 (D): N 121.855 121.855 121.680 0.175 RESID 20 (D): HA 4.824 4.824 4.964 -0.140 RESID 20 (D): C 176.378 176.378 174.891 1.487 RESID 20 (D): CA 54.063 54.063 53.792 0.271 RESID 20 (D): CB 41.753 41.753 42.258 -0.506 RESID 21 (K): N 121.556 121.556 123.632 -2.076 RESID 21 (K): HA 4.493 4.493 4.639 -0.146 RESID 21 (K): C 175.887 175.887 175.267 0.620 RESID 21 (K): CA 54.395 54.395 55.011 -0.616 RESID 21 (K): CB 35.006 35.006 35.343 -0.337 RESID 22 (D): N 123.097 123.097 124.053 -0.956 RESID 22 (D): HA 4.558 4.558 4.533 0.025 RESID 22 (D): C 175.402 175.402 175.245 0.157 RESID 22 (D): CA 55.514 55.514 54.217 1.297 RESID 22 (D): CB 40.854 40.854 40.595 0.259 RESID 23 (L): N 126.265 126.265 124.765 1.500 RESID 23 (L): HA 4.680 4.680 4.398 0.282 RESID 23 (L): C 176.338 176.338 176.031 0.307 RESID 23 (L): CA 56.204 56.204 55.718 0.486 RESID 23 (L): CB 45.211 45.211 43.204 2.007 RESID 24 (L): N 114.484 114.484 117.041 -2.557 RESID 24 (L): HA 4.789 4.789 4.513 0.276 RESID 24 (L): C 174.976 174.976 175.786 -0.810 RESID 24 (L): CA 53.674 53.674 53.723 -0.049 RESID 24 (L): CB 49.345 49.345 44.898 4.447 RESID 25 (K): N 118.529 118.529 119.639 -1.110 RESID 25 (K): HA 4.994 4.994 4.576 0.418 RESID 25 (K): C 176.242 176.242 176.257 -0.015 RESID 25 (K): CA 55.210 55.210 55.735 -0.525 RESID 25 (K): CB 35.992 35.992 33.353 2.639 RESID 26 (G): N 107.756 107.756 112.674 -4.918 RESID 26 (G): C 176.034 176.034 174.036 1.998 RESID 26 (G): CA 46.394 46.394 45.384 1.010 RESID 27 (L): N 120.147 120.147 122.212 -2.065 RESID 27 (L): HA 4.601 4.601 4.325 0.276 RESID 27 (L): C 179.874 179.874 175.984 3.890 RESID 27 (L): CA 54.325 54.325 55.183 -0.858 RESID 27 (L): CB 43.622 43.622 42.550 1.072 RESID 28 (D): N 119.966 119.966 120.216 -0.250 RESID 28 (D): HA 5.096 5.096 4.805 0.291 RESID 28 (D): C 177.406 177.406 177.324 0.082 RESID 28 (D): CA 52.835 52.835 53.767 -0.932 RESID 28 (D): CB 41.180 41.180 43.490 -2.310 RESID 29 (Q): N 118.219 118.219 119.673 -1.454 RESID 29 (Q): HA 2.969 2.969 3.656 -0.687 RESID 29 (Q): C 178.379 178.379 177.487 0.892 RESID 29 (Q): CA 59.978 59.978 59.035 0.943 RESID 29 (Q): CB 28.897 28.897 28.235 0.662 RESID 30 (E): N 118.429 118.429 116.529 1.900 RESID 30 (E): HA 3.986 3.986 3.948 0.038 RESID 30 (E): C 182.812 182.812 178.724 4.088 RESID 30 (E): CA 59.730 59.730 58.667 1.063 RESID 30 (E): CB 28.936 28.936 28.839 0.097 RESID 31 (Q): N 120.672 120.672 118.337 2.335 RESID 31 (Q): HA 4.068 4.068 4.253 -0.185 RESID 31 (Q): C 180.864 180.864 178.134 2.730 RESID 31 (Q): CA 58.612 58.612 57.273 1.339 RESID 31 (Q): CB 29.844 29.844 28.887 0.956 RESID 32 (A): N 120.200 120.200 123.457 -3.257 RESID 32 (A): HA 3.771 3.771 3.973 -0.202 RESID 32 (A): C 180.339 180.339 178.637 1.702 RESID 32 (A): CA 55.122 55.122 54.513 0.609 RESID 32 (A): CB 17.289 17.289 18.250 -0.961 RESID 33 (N): N 115.507 115.507 117.767 -2.260 RESID 33 (N): HA 4.292 4.292 4.335 -0.043 RESID 33 (N): C 180.713 180.713 177.253 3.460 RESID 33 (N): CA 55.479 55.479 56.517 -1.038 RESID 33 (N): CB 37.104 37.104 38.147 -1.043 RESID 34 (E): N 122.826 122.826 118.359 4.467 RESID 34 (E): HA 4.083 4.083 4.088 -0.005 RESID 34 (E): C 180.367 180.367 178.088 2.279 RESID 34 (E): CA 59.486 59.486 58.544 0.943 RESID 34 (E): CB 29.370 29.370 29.100 0.270 RESID 35 (V): N 119.909 119.909 118.534 1.375 RESID 35 (V): HA 3.373 3.373 3.792 -0.419 RESID 35 (V): C 179.502 179.502 177.736 1.766 RESID 35 (V): CA 66.809 66.809 65.891 0.918 RESID 35 (V): CB 31.000 31.000 32.101 -1.101 RESID 36 (I): N 118.626 118.626 120.958 -2.332 RESID 36 (I): HA 3.514 3.514 3.668 -0.154 RESID 36 (I): C 180.436 180.436 176.817 3.619 RESID 36 (I): CA 64.355 64.355 64.146 0.209 RESID 36 (I): CB 36.534 36.534 37.740 -1.206 RESID 37 (A): N 122.361 122.361 123.047 -0.686 RESID 37 (A): HA 4.145 4.145 3.978 0.167 RESID 37 (A): C 183.902 183.902 179.220 4.682 RESID 37 (A): CA 55.433 55.433 55.425 0.008 RESID 37 (A): CB 17.807 17.807 18.011 -0.204 RESID 38 (V): N 120.987 120.987 118.334 2.653 RESID 38 (V): HA 3.630 3.630 3.833 -0.203 RESID 38 (V): C 180.529 180.529 177.390 3.139 RESID 38 (V): CA 66.453 66.453 64.830 1.623 RESID 38 (V): CB 31.763 31.763 32.231 -0.468 RESID 39 (L): N 119.408 119.408 120.824 -1.416 RESID 39 (L): HA 3.929 3.929 4.075 -0.146 RESID 39 (L): C 183.063 183.063 178.881 4.182 RESID 39 (L): CA 58.544 58.544 57.444 1.100 RESID 39 (L): CB 39.409 39.409 40.424 -1.015 RESID 40 (Q): N 121.514 121.514 119.537 1.977 RESID 40 (Q): HA 3.928 3.928 4.014 -0.086 RESID 40 (Q): C 183.366 183.366 179.245 4.121 RESID 40 (Q): CA 59.324 59.324 58.816 0.508 RESID 40 (Q): CB 28.254 28.254 28.660 -0.406 RESID 41 (M): N 119.672 119.672 117.688 1.984 RESID 41 (M): HA 4.032 4.032 4.151 -0.119 RESID 41 (M): C 177.125 177.125 177.018 0.107 RESID 41 (M): CA 57.763 57.763 58.221 -0.458 RESID 41 (M): CB 31.579 31.579 32.678 -1.099 RESID 42 (H): N 115.329 115.329 114.106 1.223 RESID 42 (H): HA 4.371 4.371 4.423 -0.052 RESID 42 (H): C 171.216 171.216 174.361 -3.145 RESID 42 (H): CA 54.601 54.601 56.502 -1.901 RESID 42 (H): CB 27.399 27.399 29.712 -2.313 RESID 43 (N): N 112.995 112.995 114.536 -1.541 RESID 43 (N): HA 4.293 4.293 4.339 -0.046 RESID 43 (N): C 173.011 173.011 174.422 -1.411 RESID 43 (N): CA 54.571 54.571 54.547 0.024 RESID 43 (N): CB 36.981 36.981 37.227 -0.246 RESID 44 (I): N 120.077 120.077 119.109 0.968 RESID 44 (I): HA 4.225 4.225 4.269 -0.044 RESID 44 (I): C 174.630 174.630 174.948 -0.318 RESID 44 (I): CA 60.469 60.469 60.099 0.371 RESID 44 (I): CB 39.933 39.933 39.782 0.150 RESID 45 (E): N 129.083 129.083 128.484 0.599 RESID 45 (E): HA 4.144 4.144 4.152 -0.008 RESID 45 (E): C 174.368 174.368 174.929 -0.561 RESID 45 (E): CA 56.121 56.121 56.911 -0.790 RESID 45 (E): CB 29.979 29.979 29.491 0.488 RESID 46 (A): N 127.014 127.014 129.735 -2.721 RESID 46 (A): HA 5.087 5.087 4.672 0.415 RESID 46 (A): C 175.515 175.515 175.999 -0.484 RESID 46 (A): CA 50.426 50.426 50.766 -0.340 RESID 46 (A): CB 23.581 23.581 20.239 3.342 RESID 47 (N): N 117.293 117.293 122.936 -5.643 RESID 47 (N): HA 5.059 5.059 4.959 0.100 RESID 47 (N): C 172.618 172.618 174.228 -1.610 RESID 47 (N): CA 51.733 51.733 52.309 -0.576 RESID 47 (N): CB 41.163 41.163 41.731 -0.568 RESID 48 (K): N 121.209 121.209 125.028 -3.819 RESID 48 (K): HA 5.302 5.302 4.984 0.318 RESID 48 (K): C 175.186 175.186 176.310 -1.124 RESID 48 (K): CA 54.377 54.377 55.469 -1.092 RESID 48 (K): CB 34.817 34.817 32.574 2.243 RESID 49 (I): N 127.508 127.508 122.370 5.138 RESID 49 (I): HA 4.335 4.335 4.303 0.032 RESID 49 (I): C 175.247 175.247 174.221 1.026 RESID 49 (I): CA 59.683 59.683 60.486 -0.803 RESID 49 (I): CB 39.941 39.941 38.409 1.532 RESID 50 (D): N 127.775 127.775 125.786 1.989 RESID 50 (D): HA 3.854 3.854 5.124 -1.270 RESID 50 (D): C 177.327 177.327 175.462 1.865 RESID 50 (D): CA 53.639 53.639 51.855 1.784 RESID 50 (D): CB 40.857 40.857 42.408 -1.551 RESID 51 (S): N 123.948 123.948 116.824 7.124 RESID 51 (S): HA 4.660 4.660 4.622 0.038 RESID 51 (S): C 177.258 177.258 174.616 2.642 RESID 51 (S): CA 57.111 57.111 56.999 0.112 RESID 51 (S): CB 63.271 63.271 65.704 -2.433 RESID 52 (G): N 112.626 112.626 108.667 3.959 RESID 52 (G): C 178.261 178.261 175.152 3.109 RESID 52 (G): CA 46.450 46.450 46.235 0.215 RESID 53 (K): HA 4.119 4.119 4.282 -0.163 RESID 53 (K): C 178.526 178.526 177.385 1.141 RESID 53 (K): CA 58.349 58.349 56.856 1.493 RESID 53 (K): CB 32.038 32.038 32.435 -0.397 RESID 54 (L): N 117.133 117.133 117.300 -0.167 RESID 54 (L): HA 4.309 4.309 4.491 -0.182 RESID 54 (L): C 178.832 178.832 176.671 2.161 RESID 54 (L): CA 54.958 54.958 55.111 -0.153 RESID 54 (L): CB 41.155 41.155 42.927 -1.772 RESID 55 (G): N 106.946 106.946 106.919 0.027 RESID 55 (G): C 172.511 172.511 172.807 -0.296 RESID 55 (G): CA 44.519 44.519 45.327 -0.808 RESID 56 (Y): N 119.500 119.500 122.643 -3.143 RESID 56 (Y): HA 5.267 5.267 5.552 -0.285 RESID 56 (Y): C 177.412 177.412 174.178 3.234 RESID 56 (Y): CA 57.986 57.986 57.254 0.732 RESID 56 (Y): CB 40.838 40.838 43.016 -2.178 RESID 57 (S): N 114.460 114.460 114.667 -0.207 RESID 57 (S): HA 5.386 5.386 4.910 0.476 RESID 57 (S): C 171.818 171.818 172.503 -0.685 RESID 57 (S): CA 55.817 55.817 56.950 -1.133 RESID 57 (S): CB 65.566 65.566 67.309 -1.743 RESID 58 (I): N 121.240 121.240 122.137 -0.897 RESID 58 (I): HA 5.538 5.538 4.919 0.619 RESID 58 (I): C 176.822 176.822 176.155 0.667 RESID 58 (I): CA 57.040 57.040 59.382 -2.341 RESID 58 (I): CB 39.157 39.157 37.267 1.890 RESID 59 (T): N 118.505 118.505 121.971 -3.466 RESID 59 (T): HA 5.435 5.435 4.722 0.713 RESID 59 (T): C 172.703 172.703 173.559 -0.856 RESID 59 (T): CA 58.889 58.889 59.903 -1.014 RESID 59 (T): CB 71.574 71.574 70.246 1.329 RESID 60 (V): N 111.299 111.299 118.402 -7.103 RESID 60 (V): HA 4.787 4.787 5.091 -0.304 RESID 60 (V): C 173.802 173.802 174.491 -0.689 RESID 60 (V): CA 58.594 58.594 58.630 -0.036 RESID 60 (V): CB 36.560 36.560 35.850 0.710 RESID 61 (A): N 125.688 125.688 121.928 3.760 RESID 61 (A): HA 4.678 4.678 4.331 0.347 RESID 61 (A): C 182.244 182.244 178.725 3.519 RESID 61 (A): CA 52.304 52.304 52.557 -0.253 RESID 61 (A): CB 19.742 19.742 18.888 0.854 RESID 62 (E): N 122.612 122.612 121.839 0.773 RESID 62 (E): HA 3.970 3.970 4.156 -0.186 RESID 62 (E): C 175.922 175.922 176.745 -0.823 RESID 62 (E): CA 62.328 62.328 61.097 1.231 RESID 62 (E): CB 27.421 27.421 27.422 -0.001 RESID 63 (P): HA 4.486 4.486 4.353 0.133 RESID 63 (P): C 178.721 178.721 177.185 1.536 RESID 63 (P): CA 65.517 65.517 64.485 1.032 RESID 63 (P): CB 31.124 31.124 31.362 -0.238 RESID 64 (D): N 115.002 115.002 118.235 -3.233 RESID 64 (D): HA 4.994 4.994 4.905 0.089 RESID 64 (D): C 176.565 176.565 176.133 0.432 RESID 64 (D): CA 54.701 54.701 53.438 1.263 RESID 64 (D): CB 43.082 43.082 41.364 1.718 RESID 65 (F): N 122.010 122.010 122.776 -0.766 RESID 65 (F): HA 3.926 3.926 4.037 -0.111 RESID 65 (F): C 175.918 175.918 176.720 -0.802 RESID 65 (F): CA 63.611 63.611 62.686 0.925 RESID 65 (F): CB 40.354 40.354 39.152 1.202 RESID 66 (T): N 112.195 112.195 112.841 -0.646 RESID 66 (T): HA 3.660 3.660 3.861 -0.201 RESID 66 (T): C 178.106 178.106 175.865 2.241 RESID 66 (T): CA 66.742 66.742 64.605 2.137 RESID 66 (T): CB 68.412 68.412 68.497 -0.085 RESID 67 (A): N 124.955 124.955 123.155 1.800 RESID 67 (A): HA 4.044 4.044 3.642 0.402 RESID 67 (A): C 180.268 180.268 178.605 1.663 RESID 67 (A): CA 54.618 54.618 54.261 0.357 RESID 67 (A): CB 18.408 18.408 17.961 0.447 RESID 68 (A): N 119.593 119.593 121.301 -1.708 RESID 68 (A): HA 3.966 3.966 4.014 -0.048 RESID 68 (A): C 181.033 181.033 179.616 1.417 RESID 68 (A): CA 55.623 55.623 55.208 0.415 RESID 68 (A): CB 19.802 19.802 18.108 1.694 RESID 69 (V): N 115.582 115.582 116.711 -1.129 RESID 69 (V): HA 3.257 3.257 3.667 -0.410 RESID 69 (V): C 179.000 179.000 177.974 1.026 RESID 69 (V): CA 66.077 66.077 65.702 0.375 RESID 69 (V): CB 31.684 31.684 31.084 0.600 RESID 70 (Y): N 118.722 118.722 120.256 -1.534 RESID 70 (Y): HA 3.805 3.805 4.201 -0.396 RESID 70 (Y): C 180.084 180.084 177.575 2.509 RESID 70 (Y): CA 61.459 61.459 60.876 0.583 RESID 70 (Y): CB 37.712 37.712 38.384 -0.672 RESID 71 (W): N 117.180 117.180 118.929 -1.749 RESID 71 (W): HA 4.482 4.482 4.283 0.199 RESID 71 (W): C 180.643 180.643 177.846 2.797 RESID 71 (W): CA 58.833 58.833 58.515 0.318 RESID 71 (W): CB 30.133 30.133 29.558 0.575 RESID 72 (I): N 113.422 113.422 116.783 -3.361 RESID 72 (I): HA 4.452 4.452 4.248 0.204 RESID 72 (I): C 178.490 178.490 177.094 1.396 RESID 72 (I): CA 61.563 61.563 59.951 1.612 RESID 72 (I): CB 37.491 37.491 36.333 1.158 RESID 73 (K): N 120.911 120.911 121.911 -1.000 RESID 73 (K): HA 4.177 4.177 4.311 -0.134 RESID 73 (K): C 179.460 179.460 177.730 1.730 RESID 73 (K): CA 58.310 58.310 58.957 -0.647 RESID 73 (K): CB 32.247 32.247 31.861 0.386 RESID 74 (T): N 110.017 110.017 110.759 -0.742 RESID 74 (T): HA 4.140 4.140 4.033 0.107 RESID 74 (T): C 174.574 174.574 175.706 -1.132 RESID 74 (T): CA 63.019 63.019 64.686 -1.667 RESID 74 (T): CB 69.394 69.394 68.726 0.668 RESID 75 (Y): N 122.005 122.005 119.706 2.299 RESID 75 (Y): HA 4.468 4.468 4.791 -0.323 RESID 75 (Y): C 174.634 174.634 176.001 -1.367 RESID 75 (Y): CA 58.964 58.964 59.224 -0.260 RESID 75 (Y): CB 38.945 38.945 40.399 -1.454 N HA C CA CB H RESID 21 (K): -2.076 -0.146 0.620 -0.616 -0.337 ----- RESID 22 (D): -0.956 0.025 0.157 1.297 0.259 ----- RESID 23 (L): 1.500 0.282 0.307 0.486 2.007 ----- RESID 24 (L): -2.557 0.276 -0.810 -0.049 4.447 ----- RESID 25 (K): -1.110 0.418 -0.015 -0.525 2.639 ----- RESID 26 (G): -4.918 ----- 1.998 1.010 ----- ----- RESID 27 (L): -2.065 0.276 3.890 -0.858 1.072 ----- RESID 28 (D): -0.250 0.291 0.082 -0.932 -2.310 ----- RESID 29 (Q): -1.454 -0.687 0.892 0.943 0.662 ----- RESID 30 (E): 1.900 0.038 4.088 1.063 0.097 ----- RESID 31 (Q): 2.335 -0.185 2.730 1.339 0.956 ----- RESID 32 (A): -3.257 -0.202 1.702 0.609 -0.961 ----- RESID 33 (N): -2.260 -0.043 3.460 -1.038 -1.043 ----- RESID 34 (E): 4.467 -0.005 2.279 0.943 0.270 ----- RESID 35 (V): 1.375 -0.419 1.766 0.918 -1.101 ----- RESID 36 (I): -2.332 -0.154 3.619 0.209 -1.206 ----- RESID 37 (A): -0.686 0.167 4.682 0.008 -0.204 ----- RESID 38 (V): 2.653 -0.203 3.139 1.623 -0.468 ----- RESID 39 (L): -1.416 -0.146 4.182 1.100 -1.015 ----- RESID 40 (Q): 1.977 -0.086 4.121 0.508 -0.406 ----- RESID 41 (M): 1.984 -0.119 0.107 -0.458 -1.099 ----- RESID 42 (H): 1.223 -0.052 -3.145 -1.901 -2.313 ----- RESID 43 (N): -1.541 -0.046 -1.411 0.024 -0.246 ----- RESID 44 (I): 0.968 -0.044 -0.318 0.371 0.150 ----- RESID 45 (E): 0.599 -0.008 -0.561 -0.790 0.488 ----- RESID 46 (A): -2.721 0.415 -0.484 -0.340 3.342 ----- RESID 47 (N): -5.643 0.100 -1.610 -0.576 -0.568 ----- RESID 48 (K): -3.819 0.318 -1.124 -1.092 2.243 ----- RESID 49 (I): 5.138 0.032 1.026 -0.803 1.532 ----- RESID 50 (D): 1.989 -1.270 1.865 1.784 -1.551 ----- RESID 51 (S): 7.124 0.038 2.642 0.112 -2.433 ----- RESID 52 (G): 3.959 ----- 3.109 0.215 ----- ----- RESID 53 (K): ----- -0.163 1.141 1.493 -0.397 ----- RESID 54 (L): -0.167 -0.182 2.161 -0.153 -1.772 ----- RESID 55 (G): 0.027 ----- -0.296 -0.808 ----- ----- RESID 56 (Y): -3.143 -0.285 3.234 0.732 -2.178 ----- RESID 57 (S): -0.207 0.476 -0.685 -1.133 -1.743 ----- RESID 58 (I): -0.897 0.619 0.667 -2.341 1.890 ----- RESID 59 (T): -3.466 0.713 -0.856 -1.014 1.329 ----- RESID 60 (V): -7.103 -0.304 -0.689 -0.036 0.710 ----- RESID 61 (A): 3.760 0.347 3.519 -0.253 0.854 ----- RESID 62 (E): 0.773 -0.186 -0.823 1.231 -0.001 ----- RESID 63 (P): ----- 0.133 1.536 1.032 -0.238 ----- RESID 64 (D): -3.233 0.089 0.432 1.263 1.718 ----- RESID 65 (F): -0.766 -0.111 -0.802 0.925 1.202 ----- RESID 66 (T): -0.646 -0.201 2.241 2.137 -0.085 ----- RESID 67 (A): 1.800 0.402 1.663 0.357 0.447 ----- RESID 68 (A): -1.708 -0.048 1.417 0.415 1.694 ----- RESID 69 (V): -1.129 -0.410 1.026 0.375 0.600 ----- RESID 70 (Y): -1.534 -0.396 2.509 0.583 -0.672 ----- RESID 71 (W): -1.749 0.199 2.797 0.318 0.575 ----- RESID 72 (I): -3.361 0.204 1.396 1.612 1.158 ----- RESID 73 (K): -1.000 -0.134 1.730 -0.647 0.386 ----- RESID 74 (T): -0.742 0.107 -1.132 -1.667 0.668 ----- RESID 75 (Y): 2.299 -0.323 -1.367 -0.260 -1.454 ----- DATA CS_STAT_INFO N RMS: 2.727 ppm Count: 54 Average Difference: 0.405 +/- 2.722 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 56 Average Difference: 0.001 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 2.136 ppm Count: 56 Average Difference: -1.166 +/- 1.806 ppm DATA CS_STAT_INFO CA RMS: 0.983 ppm Count: 56 Average Difference: -0.161 +/- 0.979 ppm DATA CS_STAT_INFO CB RMS: 1.439 ppm Count: 53 Average Difference: -0.134 +/- 1.446 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 20 (D): N 121.855 121.855 118.206 3.649 RESID 20 (D): HA 4.824 4.824 4.760 0.064 RESID 20 (D): C 176.378 176.378 175.527 0.851 RESID 20 (D): CA 54.063 54.063 53.669 0.394 RESID 20 (D): CB 41.753 41.753 41.141 0.612 RESID 21 (K): N 121.556 121.556 121.836 -0.280 RESID 21 (K): HA 4.493 4.493 4.376 0.117 RESID 21 (K): C 175.887 175.887 176.430 -0.543 RESID 21 (K): CA 54.395 54.395 55.143 -0.748 RESID 21 (K): CB 35.006 35.006 32.679 2.327 RESID 22 (D): N 123.097 123.097 123.620 -0.523 RESID 22 (D): HA 4.558 4.558 4.666 -0.108 RESID 22 (D): C 175.402 175.402 175.259 0.143 RESID 22 (D): CA 55.514 55.514 54.313 1.200 RESID 22 (D): CB 40.854 40.854 41.405 -0.551 RESID 23 (L): N 126.265 126.265 124.398 1.867 RESID 23 (L): HA 4.680 4.680 4.567 0.113 RESID 23 (L): C 176.338 176.338 175.498 0.840 RESID 23 (L): CA 56.204 56.204 55.927 0.277 RESID 23 (L): CB 45.211 45.211 43.507 1.704 RESID 24 (L): N 114.484 114.484 118.065 -3.581 RESID 24 (L): HA 4.789 4.789 4.605 0.184 RESID 24 (L): C 174.976 174.976 175.670 -0.694 RESID 24 (L): CA 53.674 53.674 53.616 0.058 RESID 24 (L): CB 49.345 49.345 44.294 5.051 RESID 25 (K): N 118.529 118.529 120.588 -2.059 RESID 25 (K): HA 4.994 4.994 4.444 0.550 RESID 25 (K): C 176.242 176.242 176.659 -0.417 RESID 25 (K): CA 55.210 55.210 55.439 -0.229 RESID 25 (K): CB 35.992 35.992 33.458 2.534 RESID 26 (G): N 107.756 107.756 113.235 -5.479 RESID 26 (G): C 176.034 176.034 173.429 2.605 RESID 26 (G): CA 46.394 46.394 45.746 0.648 RESID 27 (L): N 120.147 120.147 120.152 -0.005 RESID 27 (L): HA 4.601 4.601 4.746 -0.145 RESID 27 (L): C 179.874 179.874 175.786 4.088 RESID 27 (L): CA 54.325 54.325 53.736 0.589 RESID 27 (L): CB 43.622 43.622 45.074 -1.452 RESID 28 (D): N 119.966 119.966 121.079 -1.113 RESID 28 (D): HA 5.096 5.096 4.853 0.243 RESID 28 (D): C 177.406 177.406 176.558 0.848 RESID 28 (D): CA 52.835 52.835 53.202 -0.367 RESID 28 (D): CB 41.180 41.180 43.681 -2.501 RESID 29 (Q): N 118.219 118.219 120.209 -1.990 RESID 29 (Q): HA 2.969 2.969 3.372 -0.403 RESID 29 (Q): C 178.379 178.379 177.447 0.932 RESID 29 (Q): CA 59.978 59.978 59.063 0.915 RESID 29 (Q): CB 28.897 28.897 28.308 0.589 RESID 30 (E): N 118.429 118.429 116.746 1.683 RESID 30 (E): HA 3.986 3.986 3.936 0.050 RESID 30 (E): C 182.812 182.812 178.633 4.179 RESID 30 (E): CA 59.730 59.730 58.533 1.197 RESID 30 (E): CB 28.936 28.936 28.892 0.044 RESID 31 (Q): N 120.672 120.672 119.878 0.794 RESID 31 (Q): HA 4.068 4.068 4.163 -0.095 RESID 31 (Q): C 180.864 180.864 177.529 3.335 RESID 31 (Q): CA 58.612 58.612 57.686 0.926 RESID 31 (Q): CB 29.844 29.844 28.330 1.514 RESID 32 (A): N 120.200 120.200 121.580 -1.380 RESID 32 (A): HA 3.771 3.771 4.032 -0.262 RESID 32 (A): C 180.339 180.339 178.784 1.555 RESID 32 (A): CA 55.122 55.122 54.257 0.865 RESID 32 (A): CB 17.289 17.289 18.408 -1.119 RESID 33 (N): N 115.507 115.507 117.090 -1.583 RESID 33 (N): HA 4.292 4.292 4.316 -0.024 RESID 33 (N): C 180.713 180.713 177.199 3.514 RESID 33 (N): CA 55.479 55.479 56.870 -1.391 RESID 33 (N): CB 37.104 37.104 38.474 -1.370 RESID 34 (E): N 122.826 122.826 119.608 3.218 RESID 34 (E): HA 4.083 4.083 4.050 0.033 RESID 34 (E): C 180.367 180.367 178.622 1.745 RESID 34 (E): CA 59.486 59.486 59.094 0.392 RESID 34 (E): CB 29.370 29.370 29.122 0.248 RESID 35 (V): N 119.909 119.909 119.339 0.570 RESID 35 (V): HA 3.373 3.373 3.614 -0.241 RESID 35 (V): C 179.502 179.502 177.726 1.776 RESID 35 (V): CA 66.809 66.809 67.060 -0.251 RESID 35 (V): CB 31.000 31.000 31.709 -0.709 RESID 36 (I): N 118.626 118.626 120.005 -1.379 RESID 36 (I): HA 3.514 3.514 3.654 -0.140 RESID 36 (I): C 180.436 180.436 177.047 3.389 RESID 36 (I): CA 64.355 64.355 64.543 -0.188 RESID 36 (I): CB 36.534 36.534 37.712 -1.178 RESID 37 (A): N 122.361 122.361 123.300 -0.939 RESID 37 (A): HA 4.145 4.145 3.999 0.146 RESID 37 (A): C 183.902 183.902 179.394 4.508 RESID 37 (A): CA 55.433 55.433 55.222 0.211 RESID 37 (A): CB 17.807 17.807 18.167 -0.360 RESID 38 (V): N 120.987 120.987 120.085 0.902 RESID 38 (V): HA 3.630 3.630 3.472 0.158 RESID 38 (V): C 180.529 180.529 178.118 2.411 RESID 38 (V): CA 66.453 66.453 66.618 -0.165 RESID 38 (V): CB 31.763 31.763 31.688 0.075 RESID 39 (L): N 119.408 119.408 118.840 0.568 RESID 39 (L): HA 3.929 3.929 3.995 -0.066 RESID 39 (L): C 183.063 183.063 179.152 3.911 RESID 39 (L): CA 58.544 58.544 58.065 0.479 RESID 39 (L): CB 39.409 39.409 40.688 -1.280 RESID 40 (Q): N 121.514 121.514 119.094 2.420 RESID 40 (Q): HA 3.928 3.928 4.235 -0.307 RESID 40 (Q): C 183.366 183.366 179.320 4.046 RESID 40 (Q): CA 59.324 59.324 58.528 0.796 RESID 40 (Q): CB 28.254 28.254 28.713 -0.459 RESID 41 (M): N 119.672 119.672 117.233 2.439 RESID 41 (M): HA 4.032 4.032 4.168 -0.136 RESID 41 (M): C 177.125 177.125 176.598 0.527 RESID 41 (M): CA 57.763 57.763 57.550 0.213 RESID 41 (M): CB 31.579 31.579 32.609 -1.030 RESID 42 (H): N 115.329 115.329 115.421 -0.092 RESID 42 (H): HA 4.371 4.371 4.431 -0.060 RESID 42 (H): C 171.216 171.216 174.624 -3.408 RESID 42 (H): CA 54.601 54.601 56.237 -1.636 RESID 42 (H): CB 27.399 27.399 28.916 -1.516 RESID 43 (N): N 112.995 112.995 115.025 -2.030 RESID 43 (N): HA 4.293 4.293 4.353 -0.060 RESID 43 (N): C 173.011 173.011 173.985 -0.974 RESID 43 (N): CA 54.571 54.571 54.756 -0.185 RESID 43 (N): CB 36.981 36.981 37.188 -0.207 RESID 44 (I): N 120.077 120.077 119.899 0.178 RESID 44 (I): HA 4.225 4.225 4.452 -0.227 RESID 44 (I): C 174.630 174.630 174.490 0.140 RESID 44 (I): CA 60.469 60.469 59.683 0.786 RESID 44 (I): CB 39.933 39.933 40.382 -0.449 RESID 45 (E): N 129.083 129.083 127.528 1.555 RESID 45 (E): HA 4.144 4.144 4.293 -0.149 RESID 45 (E): C 174.368 174.368 175.126 -0.758 RESID 45 (E): CA 56.121 56.121 56.261 -0.140 RESID 45 (E): CB 29.979 29.979 28.651 1.328 RESID 46 (A): N 127.014 127.014 128.907 -1.893 RESID 46 (A): HA 5.087 5.087 4.728 0.359 RESID 46 (A): C 175.515 175.515 176.476 -0.961 RESID 46 (A): CA 50.426 50.426 50.957 -0.531 RESID 46 (A): CB 23.581 23.581 19.942 3.639 RESID 47 (N): N 117.293 117.293 122.441 -5.148 RESID 47 (N): HA 5.059 5.059 4.913 0.146 RESID 47 (N): C 172.618 172.618 174.333 -1.715 RESID 47 (N): CA 51.733 51.733 52.159 -0.426 RESID 47 (N): CB 41.163 41.163 42.069 -0.906 RESID 48 (K): N 121.209 121.209 125.536 -4.327 RESID 48 (K): HA 5.302 5.302 4.530 0.772 RESID 48 (K): C 175.186 175.186 175.889 -0.703 RESID 48 (K): CA 54.377 54.377 55.682 -1.305 RESID 48 (K): CB 34.817 34.817 32.884 1.933 RESID 49 (I): N 127.508 127.508 123.221 4.287 RESID 49 (I): HA 4.335 4.335 4.568 -0.233 RESID 49 (I): C 175.247 175.247 173.759 1.488 RESID 49 (I): CA 59.683 59.683 60.005 -0.322 RESID 49 (I): CB 39.941 39.941 39.614 0.327 RESID 50 (D): N 127.775 127.775 125.750 2.025 RESID 50 (D): HA 3.854 3.854 5.380 -1.526 RESID 50 (D): C 177.327 177.327 175.575 1.752 RESID 50 (D): CA 53.639 53.639 52.255 1.384 RESID 50 (D): CB 40.857 40.857 42.601 -1.744 RESID 51 (S): N 123.948 123.948 116.587 7.361 RESID 51 (S): HA 4.660 4.660 4.621 0.039 RESID 51 (S): C 177.258 177.258 175.334 1.924 RESID 51 (S): CA 57.111 57.111 57.320 -0.209 RESID 51 (S): CB 63.271 63.271 65.500 -2.229 RESID 52 (G): N 112.626 112.626 111.636 0.990 RESID 52 (G): C 178.261 178.261 174.803 3.458 RESID 52 (G): CA 46.450 46.450 46.875 -0.425 RESID 53 (K): HA 4.119 4.119 4.206 -0.087 RESID 53 (K): C 178.526 178.526 176.500 2.026 RESID 53 (K): CA 58.349 58.349 57.215 1.134 RESID 53 (K): CB 32.038 32.038 31.866 0.172 RESID 54 (L): N 117.133 117.133 119.545 -2.412 RESID 54 (L): HA 4.309 4.309 4.489 -0.180 RESID 54 (L): C 178.832 178.832 176.391 2.441 RESID 54 (L): CA 54.958 54.958 54.893 0.065 RESID 54 (L): CB 41.155 41.155 44.954 -3.799 RESID 55 (G): N 106.946 106.946 106.961 -0.015 RESID 55 (G): C 172.511 172.511 172.801 -0.290 RESID 55 (G): CA 44.519 44.519 44.972 -0.453 RESID 56 (Y): N 119.500 119.500 122.716 -3.216 RESID 56 (Y): HA 5.267 5.267 4.959 0.308 RESID 56 (Y): C 177.412 177.412 174.748 2.664 RESID 56 (Y): CA 57.986 57.986 58.052 -0.066 RESID 56 (Y): CB 40.838 40.838 41.201 -0.363 RESID 57 (S): N 114.460 114.460 117.000 -2.540 RESID 57 (S): HA 5.386 5.386 4.967 0.419 RESID 57 (S): C 171.818 171.818 172.474 -0.656 RESID 57 (S): CA 55.817 55.817 56.755 -0.938 RESID 57 (S): CB 65.566 65.566 67.133 -1.567 RESID 58 (I): N 121.240 121.240 120.548 0.692 RESID 58 (I): HA 5.538 5.538 5.066 0.472 RESID 58 (I): C 176.822 176.822 176.109 0.713 RESID 58 (I): CA 57.040 57.040 59.214 -2.174 RESID 58 (I): CB 39.157 39.157 39.397 -0.240 RESID 59 (T): N 118.505 118.505 120.246 -1.741 RESID 59 (T): HA 5.435 5.435 4.871 0.564 RESID 59 (T): C 172.703 172.703 173.144 -0.441 RESID 59 (T): CA 58.889 58.889 59.910 -1.021 RESID 59 (T): CB 71.574 71.574 71.043 0.531 RESID 60 (V): N 111.299 111.299 119.153 -7.854 RESID 60 (V): HA 4.787 4.787 5.173 -0.386 RESID 60 (V): C 173.802 173.802 174.808 -1.006 RESID 60 (V): CA 58.594 58.594 58.192 0.402 RESID 60 (V): CB 36.560 36.560 35.134 1.426 RESID 61 (A): N 125.688 125.688 121.417 4.271 RESID 61 (A): HA 4.678 4.678 4.171 0.507 RESID 61 (A): C 182.244 182.244 179.139 3.105 RESID 61 (A): CA 52.304 52.304 52.959 -0.655 RESID 61 (A): CB 19.742 19.742 19.228 0.514 RESID 62 (E): N 122.612 122.612 122.600 0.012 RESID 62 (E): HA 3.970 3.970 4.058 -0.088 RESID 62 (E): C 175.922 175.922 176.917 -0.995 RESID 62 (E): CA 62.328 62.328 61.154 1.174 RESID 62 (E): CB 27.421 27.421 27.830 -0.409 RESID 63 (P): HA 4.486 4.486 4.434 0.052 RESID 63 (P): C 178.721 178.721 176.971 1.750 RESID 63 (P): CA 65.517 65.517 64.360 1.157 RESID 63 (P): CB 31.124 31.124 31.270 -0.146 RESID 64 (D): N 115.002 115.002 118.785 -3.783 RESID 64 (D): HA 4.994 4.994 4.789 0.205 RESID 64 (D): C 176.565 176.565 176.435 0.130 RESID 64 (D): CA 54.701 54.701 54.562 0.140 RESID 64 (D): CB 43.082 43.082 41.444 1.638 RESID 65 (F): N 122.010 122.010 122.049 -0.039 RESID 65 (F): HA 3.926 3.926 4.192 -0.266 RESID 65 (F): C 175.918 175.918 176.617 -0.699 RESID 65 (F): CA 63.611 63.611 62.149 1.462 RESID 65 (F): CB 40.354 40.354 39.203 1.151 RESID 66 (T): N 112.195 112.195 114.306 -2.111 RESID 66 (T): HA 3.660 3.660 3.855 -0.195 RESID 66 (T): C 178.106 178.106 176.141 1.965 RESID 66 (T): CA 66.742 66.742 66.276 0.466 RESID 66 (T): CB 68.412 68.412 68.417 -0.005 RESID 67 (A): N 124.955 124.955 122.832 2.123 RESID 67 (A): HA 4.044 4.044 3.684 0.360 RESID 67 (A): C 180.268 180.268 178.666 1.602 RESID 67 (A): CA 54.618 54.618 54.406 0.213 RESID 67 (A): CB 18.408 18.408 17.857 0.551 RESID 68 (A): N 119.593 119.593 121.744 -2.151 RESID 68 (A): HA 3.966 3.966 4.013 -0.047 RESID 68 (A): C 181.033 181.033 179.591 1.442 RESID 68 (A): CA 55.623 55.623 55.029 0.595 RESID 68 (A): CB 19.802 19.802 18.053 1.748 RESID 69 (V): N 115.582 115.582 117.688 -2.106 RESID 69 (V): HA 3.257 3.257 3.377 -0.120 RESID 69 (V): C 179.000 179.000 177.721 1.279 RESID 69 (V): CA 66.077 66.077 66.220 -0.143 RESID 69 (V): CB 31.684 31.684 31.563 0.121 RESID 70 (Y): N 118.722 118.722 120.169 -1.447 RESID 70 (Y): HA 3.805 3.805 3.982 -0.177 RESID 70 (Y): C 180.084 180.084 177.901 2.183 RESID 70 (Y): CA 61.459 61.459 61.623 -0.164 RESID 70 (Y): CB 37.712 37.712 38.174 -0.462 RESID 71 (W): N 117.180 117.180 119.191 -2.011 RESID 71 (W): HA 4.482 4.482 4.223 0.259 RESID 71 (W): C 180.643 180.643 178.303 2.340 RESID 71 (W): CA 58.833 58.833 59.160 -0.327 RESID 71 (W): CB 30.133 30.133 29.598 0.535 RESID 72 (I): N 113.422 113.422 117.319 -3.897 RESID 72 (I): HA 4.452 4.452 3.853 0.599 RESID 72 (I): C 178.490 178.490 177.393 1.097 RESID 72 (I): CA 61.563 61.563 62.521 -0.958 RESID 72 (I): CB 37.491 37.491 36.263 1.228 RESID 73 (K): N 120.911 120.911 120.070 0.841 RESID 73 (K): HA 4.177 4.177 4.382 -0.205 RESID 73 (K): C 179.460 179.460 178.161 1.299 RESID 73 (K): CA 58.310 58.310 57.812 0.498 RESID 73 (K): CB 32.247 32.247 31.901 0.346 RESID 74 (T): N 110.017 110.017 110.423 -0.406 RESID 74 (T): HA 4.140 4.140 4.283 -0.143 RESID 74 (T): C 174.574 174.574 175.157 -0.583 RESID 74 (T): CA 63.019 63.019 63.125 -0.106 RESID 74 (T): CB 69.394 69.394 69.259 0.135 RESID 75 (Y): N 122.005 122.005 121.390 0.615 RESID 75 (Y): HA 4.468 4.468 4.724 -0.256 RESID 75 (Y): C 174.634 174.634 174.664 -0.030 RESID 75 (Y): CA 58.964 58.964 58.469 0.495 RESID 75 (Y): CB 38.945 38.945 41.101 -2.156 N HA C CA CB H RESID 21 (K): -0.280 0.117 -0.543 -0.748 2.327 ----- RESID 22 (D): -0.523 -0.108 0.143 1.200 -0.551 ----- RESID 23 (L): 1.867 0.113 0.840 0.277 1.704 ----- RESID 24 (L): -3.581 0.184 -0.694 0.058 5.051 ----- RESID 25 (K): -2.059 0.550 -0.417 -0.229 2.534 ----- RESID 26 (G): -5.479 ----- 2.605 0.648 ----- ----- RESID 27 (L): -0.005 -0.145 4.088 0.589 -1.452 ----- RESID 28 (D): -1.113 0.243 0.848 -0.367 -2.501 ----- RESID 29 (Q): -1.990 -0.403 0.932 0.915 0.589 ----- RESID 30 (E): 1.683 0.050 4.179 1.197 0.044 ----- RESID 31 (Q): 0.794 -0.095 3.335 0.926 1.514 ----- RESID 32 (A): -1.380 -0.262 1.555 0.865 -1.119 ----- RESID 33 (N): -1.583 -0.024 3.514 -1.391 -1.370 ----- RESID 34 (E): 3.218 0.033 1.745 0.392 0.248 ----- RESID 35 (V): 0.570 -0.241 1.776 -0.251 -0.709 ----- RESID 36 (I): -1.379 -0.140 3.389 -0.188 -1.178 ----- RESID 37 (A): -0.939 0.146 4.508 0.211 -0.360 ----- RESID 38 (V): 0.902 0.158 2.411 -0.165 0.075 ----- RESID 39 (L): 0.568 -0.066 3.911 0.479 -1.280 ----- RESID 40 (Q): 2.420 -0.307 4.046 0.796 -0.459 ----- RESID 41 (M): 2.439 -0.136 0.527 0.213 -1.030 ----- RESID 42 (H): -0.092 -0.060 -3.408 -1.636 -1.516 ----- RESID 43 (N): -2.030 -0.060 -0.974 -0.185 -0.207 ----- RESID 44 (I): 0.178 -0.227 0.140 0.786 -0.449 ----- RESID 45 (E): 1.555 -0.149 -0.758 -0.140 1.328 ----- RESID 46 (A): -1.893 0.359 -0.961 -0.531 3.639 ----- RESID 47 (N): -5.148 0.146 -1.715 -0.426 -0.906 ----- RESID 48 (K): -4.327 0.772 -0.703 -1.305 1.933 ----- RESID 49 (I): 4.287 -0.233 1.488 -0.322 0.327 ----- RESID 50 (D): 2.025 -1.526 1.752 1.384 -1.744 ----- RESID 51 (S): 7.361 0.039 1.924 -0.209 -2.229 ----- RESID 52 (G): 0.990 ----- 3.458 -0.425 ----- ----- RESID 53 (K): ----- -0.087 2.026 1.134 0.172 ----- RESID 54 (L): -2.412 -0.180 2.441 0.065 -3.799 ----- RESID 55 (G): -0.015 ----- -0.290 -0.453 ----- ----- RESID 56 (Y): -3.216 0.308 2.664 -0.066 -0.363 ----- RESID 57 (S): -2.540 0.419 -0.656 -0.938 -1.567 ----- RESID 58 (I): 0.692 0.472 0.713 -2.174 -0.240 ----- RESID 59 (T): -1.741 0.564 -0.441 -1.021 0.531 ----- RESID 60 (V): -7.854 -0.386 -1.006 0.402 1.426 ----- RESID 61 (A): 4.271 0.507 3.105 -0.655 0.514 ----- RESID 62 (E): 0.012 -0.088 -0.995 1.174 -0.409 ----- RESID 63 (P): ----- 0.052 1.750 1.157 -0.146 ----- RESID 64 (D): -3.783 0.205 0.130 0.140 1.638 ----- RESID 65 (F): -0.039 -0.266 -0.699 1.462 1.151 ----- RESID 66 (T): -2.111 -0.195 1.965 0.466 -0.005 ----- RESID 67 (A): 2.123 0.360 1.602 0.213 0.551 ----- RESID 68 (A): -2.151 -0.047 1.442 0.595 1.748 ----- RESID 69 (V): -2.106 -0.120 1.279 -0.143 0.121 ----- RESID 70 (Y): -1.447 -0.177 2.183 -0.164 -0.462 ----- RESID 71 (W): -2.011 0.259 2.340 -0.327 0.535 ----- RESID 72 (I): -3.897 0.599 1.097 -0.958 1.228 ----- RESID 73 (K): 0.841 -0.205 1.299 0.498 0.346 ----- RESID 74 (T): -0.406 -0.143 -0.583 -0.106 0.135 ----- RESID 75 (Y): 0.615 -0.256 -0.030 0.495 -2.156 ----- DATA CS_STAT_INFO N RMS: 2.714 ppm Count: 54 Average Difference: 0.490 +/- 2.694 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 56 Average Difference: -0.023 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 2.080 ppm Count: 56 Average Difference: -1.163 +/- 1.740 ppm DATA CS_STAT_INFO CA RMS: 0.777 ppm Count: 56 Average Difference: -0.064 +/- 0.781 ppm DATA CS_STAT_INFO CB RMS: 1.532 ppm Count: 53 Average Difference: -0.072 +/- 1.545 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 20 (D): N 121.855 121.855 117.184 4.671 RESID 20 (D): HA 4.824 4.824 4.569 0.255 RESID 20 (D): C 176.378 176.378 176.015 0.363 RESID 20 (D): CA 54.063 54.063 53.380 0.683 RESID 20 (D): CB 41.753 41.753 40.876 0.877 RESID 21 (K): N 121.556 121.556 122.210 -0.654 RESID 21 (K): HA 4.493 4.493 4.111 0.382 RESID 21 (K): C 175.887 175.887 176.153 -0.266 RESID 21 (K): CA 54.395 54.395 55.697 -1.302 RESID 21 (K): CB 35.006 35.006 31.567 3.439 RESID 22 (D): N 123.097 123.097 122.983 0.114 RESID 22 (D): HA 4.558 4.558 4.509 0.049 RESID 22 (D): C 175.402 175.402 175.164 0.238 RESID 22 (D): CA 55.514 55.514 54.477 1.037 RESID 22 (D): CB 40.854 40.854 41.303 -0.449 RESID 23 (L): N 126.265 126.265 124.526 1.739 RESID 23 (L): HA 4.680 4.680 4.651 0.029 RESID 23 (L): C 176.338 176.338 175.774 0.564 RESID 23 (L): CA 56.204 56.204 55.521 0.683 RESID 23 (L): CB 45.211 45.211 44.858 0.353 RESID 24 (L): N 114.484 114.484 119.021 -4.537 RESID 24 (L): HA 4.789 4.789 4.694 0.095 RESID 24 (L): C 174.976 174.976 174.599 0.377 RESID 24 (L): CA 53.674 53.674 54.194 -0.520 RESID 24 (L): CB 49.345 49.345 45.942 3.403 RESID 25 (K): N 118.529 118.529 121.779 -3.250 RESID 25 (K): HA 4.994 4.994 5.326 -0.332 RESID 25 (K): C 176.242 176.242 177.372 -1.130 RESID 25 (K): CA 55.210 55.210 55.171 0.039 RESID 25 (K): CB 35.992 35.992 33.611 2.381 RESID 26 (G): N 107.756 107.756 112.623 -4.867 RESID 26 (G): C 176.034 176.034 173.511 2.523 RESID 26 (G): CA 46.394 46.394 45.432 0.962 RESID 27 (L): N 120.147 120.147 120.596 -0.449 RESID 27 (L): HA 4.601 4.601 4.765 -0.164 RESID 27 (L): C 179.874 179.874 175.370 4.504 RESID 27 (L): CA 54.325 54.325 53.490 0.834 RESID 27 (L): CB 43.622 43.622 44.695 -1.073 RESID 28 (D): N 119.966 119.966 125.472 -5.506 RESID 28 (D): HA 5.096 5.096 4.844 0.252 RESID 28 (D): C 177.406 177.406 177.068 0.338 RESID 28 (D): CA 52.835 52.835 54.481 -1.646 RESID 28 (D): CB 41.180 41.180 42.701 -1.521 RESID 29 (Q): N 118.219 118.219 119.955 -1.736 RESID 29 (Q): HA 2.969 2.969 3.455 -0.486 RESID 29 (Q): C 178.379 178.379 177.184 1.195 RESID 29 (Q): CA 59.978 59.978 59.255 0.723 RESID 29 (Q): CB 28.897 28.897 28.230 0.666 RESID 30 (E): N 118.429 118.429 118.154 0.275 RESID 30 (E): HA 3.986 3.986 4.026 -0.040 RESID 30 (E): C 182.812 182.812 179.071 3.741 RESID 30 (E): CA 59.730 59.730 59.095 0.635 RESID 30 (E): CB 28.936 28.936 29.121 -0.185 RESID 31 (Q): N 120.672 120.672 118.553 2.119 RESID 31 (Q): HA 4.068 4.068 4.239 -0.171 RESID 31 (Q): C 180.864 180.864 177.777 3.087 RESID 31 (Q): CA 58.612 58.612 57.442 1.170 RESID 31 (Q): CB 29.844 29.844 28.571 1.273 RESID 32 (A): N 120.200 120.200 122.798 -2.598 RESID 32 (A): HA 3.771 3.771 3.896 -0.125 RESID 32 (A): C 180.339 180.339 177.962 2.377 RESID 32 (A): CA 55.122 55.122 54.704 0.418 RESID 32 (A): CB 17.289 17.289 18.074 -0.785 RESID 33 (N): N 115.507 115.507 117.053 -1.546 RESID 33 (N): HA 4.292 4.292 4.323 -0.031 RESID 33 (N): C 180.713 180.713 177.498 3.215 RESID 33 (N): CA 55.479 55.479 56.823 -1.344 RESID 33 (N): CB 37.104 37.104 38.326 -1.222 RESID 34 (E): N 122.826 122.826 119.073 3.753 RESID 34 (E): HA 4.083 4.083 4.085 -0.002 RESID 34 (E): C 180.367 180.367 179.044 1.323 RESID 34 (E): CA 59.486 59.486 58.956 0.530 RESID 34 (E): CB 29.370 29.370 29.715 -0.345 RESID 35 (V): N 119.909 119.909 119.420 0.489 RESID 35 (V): HA 3.373 3.373 3.581 -0.208 RESID 35 (V): C 179.502 179.502 177.584 1.918 RESID 35 (V): CA 66.809 66.809 65.513 1.296 RESID 35 (V): CB 31.000 31.000 31.790 -0.790 RESID 36 (I): N 118.626 118.626 120.310 -1.684 RESID 36 (I): HA 3.514 3.514 3.647 -0.133 RESID 36 (I): C 180.436 180.436 177.003 3.433 RESID 36 (I): CA 64.355 64.355 64.458 -0.103 RESID 36 (I): CB 36.534 36.534 37.922 -1.387 RESID 37 (A): N 122.361 122.361 122.389 -0.028 RESID 37 (A): HA 4.145 4.145 4.083 0.062 RESID 37 (A): C 183.902 183.902 179.456 4.446 RESID 37 (A): CA 55.433 55.433 55.088 0.345 RESID 37 (A): CB 17.807 17.807 18.123 -0.316 RESID 38 (V): N 120.987 120.987 119.456 1.531 RESID 38 (V): HA 3.630 3.630 3.582 0.048 RESID 38 (V): C 180.529 180.529 178.194 2.335 RESID 38 (V): CA 66.453 66.453 66.304 0.149 RESID 38 (V): CB 31.763 31.763 31.710 0.053 RESID 39 (L): N 119.408 119.408 118.738 0.670 RESID 39 (L): HA 3.929 3.929 4.029 -0.100 RESID 39 (L): C 183.063 183.063 179.100 3.963 RESID 39 (L): CA 58.544 58.544 57.477 1.067 RESID 39 (L): CB 39.409 39.409 40.286 -0.877 RESID 40 (Q): N 121.514 121.514 119.402 2.112 RESID 40 (Q): HA 3.928 3.928 4.039 -0.111 RESID 40 (Q): C 183.366 183.366 179.320 4.046 RESID 40 (Q): CA 59.324 59.324 58.807 0.517 RESID 40 (Q): CB 28.254 28.254 28.879 -0.625 RESID 41 (M): N 119.672 119.672 117.121 2.551 RESID 41 (M): HA 4.032 4.032 4.186 -0.154 RESID 41 (M): C 177.125 177.125 177.984 -0.859 RESID 41 (M): CA 57.763 57.763 57.144 0.619 RESID 41 (M): CB 31.579 31.579 31.839 -0.260 RESID 42 (H): N 115.329 115.329 114.937 0.392 RESID 42 (H): HA 4.371 4.371 4.465 -0.094 RESID 42 (H): C 171.216 171.216 174.808 -3.592 RESID 42 (H): CA 54.601 54.601 56.871 -2.270 RESID 42 (H): CB 27.399 27.399 29.029 -1.631 RESID 43 (N): N 112.995 112.995 114.525 -1.530 RESID 43 (N): HA 4.293 4.293 4.366 -0.073 RESID 43 (N): C 173.011 173.011 174.178 -1.167 RESID 43 (N): CA 54.571 54.571 54.365 0.206 RESID 43 (N): CB 36.981 36.981 37.529 -0.548 RESID 44 (I): N 120.077 120.077 119.669 0.408 RESID 44 (I): HA 4.225 4.225 4.407 -0.182 RESID 44 (I): C 174.630 174.630 175.079 -0.449 RESID 44 (I): CA 60.469 60.469 59.727 0.743 RESID 44 (I): CB 39.933 39.933 40.223 -0.290 RESID 45 (E): N 129.083 129.083 128.414 0.669 RESID 45 (E): HA 4.144 4.144 4.289 -0.145 RESID 45 (E): C 174.368 174.368 175.157 -0.789 RESID 45 (E): CA 56.121 56.121 56.528 -0.407 RESID 45 (E): CB 29.979 29.979 30.608 -0.629 RESID 46 (A): N 127.014 127.014 128.516 -1.502 RESID 46 (A): HA 5.087 5.087 4.557 0.530 RESID 46 (A): C 175.515 175.515 176.645 -1.130 RESID 46 (A): CA 50.426 50.426 51.060 -0.634 RESID 46 (A): CB 23.581 23.581 19.805 3.776 RESID 47 (N): N 117.293 117.293 121.831 -4.538 RESID 47 (N): HA 5.059 5.059 5.032 0.027 RESID 47 (N): C 172.618 172.618 173.864 -1.246 RESID 47 (N): CA 51.733 51.733 52.274 -0.541 RESID 47 (N): CB 41.163 41.163 42.582 -1.419 RESID 48 (K): N 121.209 121.209 121.197 0.012 RESID 48 (K): HA 5.302 5.302 4.630 0.672 RESID 48 (K): C 175.186 175.186 176.273 -1.087 RESID 48 (K): CA 54.377 54.377 56.505 -2.128 RESID 48 (K): CB 34.817 34.817 33.528 1.289 RESID 49 (I): N 127.508 127.508 118.314 9.194 RESID 49 (I): HA 4.335 4.335 4.523 -0.188 RESID 49 (I): C 175.247 175.247 173.237 2.010 RESID 49 (I): CA 59.683 59.683 59.714 -0.031 RESID 49 (I): CB 39.941 39.941 40.123 -0.182 RESID 50 (D): N 127.775 127.775 127.667 0.108 RESID 50 (D): HA 3.854 3.854 5.733 -1.879 RESID 50 (D): C 177.327 177.327 175.367 1.960 RESID 50 (D): CA 53.639 53.639 52.353 1.286 RESID 50 (D): CB 40.857 40.857 42.775 -1.918 RESID 51 (S): N 123.948 123.948 120.543 3.405 RESID 51 (S): HA 4.660 4.660 4.610 0.050 RESID 51 (S): C 177.258 177.258 175.081 2.177 RESID 51 (S): CA 57.111 57.111 57.219 -0.108 RESID 51 (S): CB 63.271 63.271 66.430 -3.159 RESID 52 (G): N 112.626 112.626 112.492 0.134 RESID 52 (G): C 178.261 178.261 174.968 3.293 RESID 52 (G): CA 46.450 46.450 47.471 -1.021 RESID 53 (K): HA 4.119 4.119 4.209 -0.090 RESID 53 (K): C 178.526 178.526 176.214 2.312 RESID 53 (K): CA 58.349 58.349 57.027 1.322 RESID 53 (K): CB 32.038 32.038 32.375 -0.337 RESID 54 (L): N 117.133 117.133 116.780 0.353 RESID 54 (L): HA 4.309 4.309 4.396 -0.087 RESID 54 (L): C 178.832 178.832 176.544 2.288 RESID 54 (L): CA 54.958 54.958 54.885 0.073 RESID 54 (L): CB 41.155 41.155 44.400 -3.244 RESID 55 (G): N 106.946 106.946 106.056 0.890 RESID 55 (G): C 172.511 172.511 172.346 0.165 RESID 55 (G): CA 44.519 44.519 44.890 -0.371 RESID 56 (Y): N 119.500 119.500 122.182 -2.682 RESID 56 (Y): HA 5.267 5.267 5.130 0.137 RESID 56 (Y): C 177.412 177.412 175.022 2.390 RESID 56 (Y): CA 57.986 57.986 58.044 -0.058 RESID 56 (Y): CB 40.838 40.838 40.589 0.249 RESID 57 (S): N 114.460 114.460 117.771 -3.311 RESID 57 (S): HA 5.386 5.386 4.916 0.470 RESID 57 (S): C 171.818 171.818 172.978 -1.160 RESID 57 (S): CA 55.817 55.817 56.911 -1.094 RESID 57 (S): CB 65.566 65.566 66.818 -1.252 RESID 58 (I): N 121.240 121.240 122.391 -1.151 RESID 58 (I): HA 5.538 5.538 4.642 0.896 RESID 58 (I): C 176.822 176.822 176.212 0.610 RESID 58 (I): CA 57.040 57.040 59.427 -2.387 RESID 58 (I): CB 39.157 39.157 36.689 2.468 RESID 59 (T): N 118.505 118.505 123.234 -4.729 RESID 59 (T): HA 5.435 5.435 4.632 0.803 RESID 59 (T): C 172.703 172.703 174.041 -1.338 RESID 59 (T): CA 58.889 58.889 61.171 -2.282 RESID 59 (T): CB 71.574 71.574 70.176 1.398 RESID 60 (V): N 111.299 111.299 122.685 -11.386 RESID 60 (V): HA 4.787 4.787 4.776 0.011 RESID 60 (V): C 173.802 173.802 175.060 -1.258 RESID 60 (V): CA 58.594 58.594 58.418 0.176 RESID 60 (V): CB 36.560 36.560 34.652 1.908 RESID 61 (A): N 125.688 125.688 122.068 3.620 RESID 61 (A): HA 4.678 4.678 4.255 0.423 RESID 61 (A): C 182.244 182.244 179.105 3.139 RESID 61 (A): CA 52.304 52.304 52.777 -0.473 RESID 61 (A): CB 19.742 19.742 19.126 0.616 RESID 62 (E): N 122.612 122.612 122.610 0.002 RESID 62 (E): HA 3.970 3.970 4.023 -0.053 RESID 62 (E): C 175.922 175.922 177.050 -1.128 RESID 62 (E): CA 62.328 62.328 60.438 1.890 RESID 62 (E): CB 27.421 27.421 27.966 -0.545 RESID 63 (P): HA 4.486 4.486 4.373 0.113 RESID 63 (P): C 178.721 178.721 176.694 2.027 RESID 63 (P): CA 65.517 65.517 64.494 1.023 RESID 63 (P): CB 31.124 31.124 31.301 -0.177 RESID 64 (D): N 115.002 115.002 118.584 -3.582 RESID 64 (D): HA 4.994 4.994 4.686 0.308 RESID 64 (D): C 176.565 176.565 177.256 -0.691 RESID 64 (D): CA 54.701 54.701 55.319 -0.618 RESID 64 (D): CB 43.082 43.082 40.771 2.311 RESID 65 (F): N 122.010 122.010 121.683 0.327 RESID 65 (F): HA 3.926 3.926 4.152 -0.226 RESID 65 (F): C 175.918 175.918 176.319 -0.401 RESID 65 (F): CA 63.611 63.611 61.521 2.090 RESID 65 (F): CB 40.354 40.354 39.155 1.199 RESID 66 (T): N 112.195 112.195 115.314 -3.119 RESID 66 (T): HA 3.660 3.660 3.644 0.016 RESID 66 (T): C 178.106 178.106 175.991 2.115 RESID 66 (T): CA 66.742 66.742 67.579 -0.837 RESID 66 (T): CB 68.412 68.412 68.127 0.285 RESID 67 (A): N 124.955 124.955 122.657 2.298 RESID 67 (A): HA 4.044 4.044 3.677 0.367 RESID 67 (A): C 180.268 180.268 178.621 1.647 RESID 67 (A): CA 54.618 54.618 54.343 0.275 RESID 67 (A): CB 18.408 18.408 17.805 0.603 RESID 68 (A): N 119.593 119.593 121.646 -2.053 RESID 68 (A): HA 3.966 3.966 4.027 -0.061 RESID 68 (A): C 181.033 181.033 179.542 1.491 RESID 68 (A): CA 55.623 55.623 55.085 0.538 RESID 68 (A): CB 19.802 19.802 18.132 1.670 RESID 69 (V): N 115.582 115.582 117.880 -2.298 RESID 69 (V): HA 3.257 3.257 3.450 -0.193 RESID 69 (V): C 179.000 179.000 177.835 1.165 RESID 69 (V): CA 66.077 66.077 66.073 0.004 RESID 69 (V): CB 31.684 31.684 30.606 1.078 RESID 70 (Y): N 118.722 118.722 120.254 -1.532 RESID 70 (Y): HA 3.805 3.805 4.029 -0.224 RESID 70 (Y): C 180.084 180.084 178.216 1.868 RESID 70 (Y): CA 61.459 61.459 61.624 -0.165 RESID 70 (Y): CB 37.712 37.712 38.316 -0.604 RESID 71 (W): N 117.180 117.180 119.553 -2.373 RESID 71 (W): HA 4.482 4.482 4.181 0.301 RESID 71 (W): C 180.643 180.643 178.394 2.249 RESID 71 (W): CA 58.833 58.833 59.295 -0.462 RESID 71 (W): CB 30.133 30.133 29.507 0.626 RESID 72 (I): N 113.422 113.422 117.515 -4.093 RESID 72 (I): HA 4.452 4.452 3.849 0.603 RESID 72 (I): C 178.490 178.490 178.082 0.408 RESID 72 (I): CA 61.563 61.563 62.524 -0.961 RESID 72 (I): CB 37.491 37.491 36.487 1.004 RESID 73 (K): N 120.911 120.911 120.766 0.145 RESID 73 (K): HA 4.177 4.177 4.080 0.097 RESID 73 (K): C 179.460 179.460 177.782 1.678 RESID 73 (K): CA 58.310 58.310 58.704 -0.394 RESID 73 (K): CB 32.247 32.247 32.148 0.099 RESID 74 (T): N 110.017 110.017 110.027 -0.010 RESID 74 (T): HA 4.140 4.140 4.187 -0.047 RESID 74 (T): C 174.574 174.574 175.039 -0.465 RESID 74 (T): CA 63.019 63.019 62.652 0.367 RESID 74 (T): CB 69.394 69.394 69.584 -0.190 RESID 75 (Y): N 122.005 122.005 125.043 -3.038 RESID 75 (Y): HA 4.468 4.468 4.474 -0.006 RESID 75 (Y): C 174.634 174.634 174.023 0.611 RESID 75 (Y): CA 58.964 58.964 58.513 0.452 RESID 75 (Y): CB 38.945 38.945 37.862 1.083 N HA C CA CB H RESID 21 (K): -0.654 0.382 -0.266 -1.302 3.439 ----- RESID 22 (D): 0.114 0.049 0.238 1.037 -0.449 ----- RESID 23 (L): 1.739 0.029 0.564 0.683 0.353 ----- RESID 24 (L): -4.537 0.095 0.377 -0.520 3.403 ----- RESID 25 (K): -3.250 -0.332 -1.130 0.039 2.381 ----- RESID 26 (G): -4.867 ----- 2.523 0.962 ----- ----- RESID 27 (L): -0.449 -0.164 4.504 0.834 -1.073 ----- RESID 28 (D): -5.506 0.252 0.338 -1.646 -1.521 ----- RESID 29 (Q): -1.736 -0.486 1.195 0.723 0.666 ----- RESID 30 (E): 0.275 -0.040 3.741 0.635 -0.185 ----- RESID 31 (Q): 2.119 -0.171 3.087 1.170 1.273 ----- RESID 32 (A): -2.598 -0.125 2.377 0.418 -0.785 ----- RESID 33 (N): -1.546 -0.031 3.215 -1.344 -1.222 ----- RESID 34 (E): 3.753 -0.002 1.323 0.530 -0.345 ----- RESID 35 (V): 0.489 -0.208 1.918 1.296 -0.790 ----- RESID 36 (I): -1.684 -0.133 3.433 -0.103 -1.387 ----- RESID 37 (A): -0.028 0.062 4.446 0.345 -0.316 ----- RESID 38 (V): 1.531 0.048 2.335 0.149 0.053 ----- RESID 39 (L): 0.670 -0.100 3.963 1.067 -0.877 ----- RESID 40 (Q): 2.112 -0.111 4.046 0.517 -0.625 ----- RESID 41 (M): 2.551 -0.154 -0.859 0.619 -0.260 ----- RESID 42 (H): 0.392 -0.094 -3.592 -2.270 -1.631 ----- RESID 43 (N): -1.530 -0.073 -1.167 0.206 -0.548 ----- RESID 44 (I): 0.408 -0.182 -0.449 0.743 -0.290 ----- RESID 45 (E): 0.669 -0.145 -0.789 -0.407 -0.629 ----- RESID 46 (A): -1.502 0.530 -1.130 -0.634 3.776 ----- RESID 47 (N): -4.538 0.027 -1.246 -0.541 -1.419 ----- RESID 48 (K): 0.012 0.672 -1.087 -2.128 1.289 ----- RESID 49 (I): 9.194 -0.188 2.010 -0.031 -0.182 ----- RESID 50 (D): 0.108 -1.879 1.960 1.286 -1.918 ----- RESID 51 (S): 3.405 0.050 2.177 -0.108 -3.159 ----- RESID 52 (G): 0.134 ----- 3.293 -1.021 ----- ----- RESID 53 (K): ----- -0.090 2.312 1.322 -0.337 ----- RESID 54 (L): 0.353 -0.087 2.288 0.073 -3.244 ----- RESID 55 (G): 0.890 ----- 0.165 -0.371 ----- ----- RESID 56 (Y): -2.682 0.137 2.390 -0.058 0.249 ----- RESID 57 (S): -3.311 0.470 -1.160 -1.094 -1.252 ----- RESID 58 (I): -1.151 0.896 0.610 -2.387 2.468 ----- RESID 59 (T): -4.729 0.803 -1.338 -2.282 1.398 ----- RESID 60 (V): -11.386 0.011 -1.258 0.176 1.908 ----- RESID 61 (A): 3.620 0.423 3.139 -0.473 0.616 ----- RESID 62 (E): 0.002 -0.053 -1.128 1.890 -0.545 ----- RESID 63 (P): ----- 0.113 2.027 1.023 -0.177 ----- RESID 64 (D): -3.582 0.308 -0.691 -0.618 2.311 ----- RESID 65 (F): 0.327 -0.226 -0.401 2.090 1.199 ----- RESID 66 (T): -3.119 0.016 2.115 -0.837 0.285 ----- RESID 67 (A): 2.298 0.367 1.647 0.275 0.603 ----- RESID 68 (A): -2.053 -0.061 1.491 0.538 1.670 ----- RESID 69 (V): -2.298 -0.193 1.165 0.004 1.078 ----- RESID 70 (Y): -1.532 -0.224 1.868 -0.165 -0.604 ----- RESID 71 (W): -2.373 0.301 2.249 -0.462 0.626 ----- RESID 72 (I): -4.093 0.603 0.408 -0.961 1.004 ----- RESID 73 (K): 0.145 0.097 1.678 -0.394 0.099 ----- RESID 74 (T): -0.010 -0.047 -0.465 0.367 -0.190 ----- RESID 75 (Y): -3.038 -0.006 0.611 0.452 1.083 ----- DATA CS_STAT_INFO N RMS: 3.154 ppm Count: 54 Average Difference: 0.700 +/- 3.105 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 56 Average Difference: -0.041 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 2.103 ppm Count: 56 Average Difference: -1.097 +/- 1.811 ppm DATA CS_STAT_INFO CA RMS: 1.006 ppm Count: 56 Average Difference: 0.000 +/- 1.015 ppm DATA CS_STAT_INFO CB RMS: 1.478 ppm Count: 53 Average Difference: -0.154 +/- 1.484 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 20 (D): N 121.855 121.855 121.792 0.063 RESID 20 (D): HA 4.824 4.824 4.477 0.347 RESID 20 (D): C 176.378 176.378 175.526 0.852 RESID 20 (D): CA 54.063 54.063 54.743 -0.680 RESID 20 (D): CB 41.753 41.753 39.976 1.777 RESID 21 (K): N 121.556 121.556 122.447 -0.891 RESID 21 (K): HA 4.493 4.493 4.489 0.004 RESID 21 (K): C 175.887 175.887 174.863 1.024 RESID 21 (K): CA 54.395 54.395 54.557 -0.162 RESID 21 (K): CB 35.006 35.006 36.315 -1.309 RESID 22 (D): N 123.097 123.097 120.941 2.156 RESID 22 (D): HA 4.558 4.558 4.601 -0.043 RESID 22 (D): C 175.402 175.402 175.592 -0.190 RESID 22 (D): CA 55.514 55.514 54.603 0.911 RESID 22 (D): CB 40.854 40.854 41.426 -0.572 RESID 23 (L): N 126.265 126.265 123.706 2.559 RESID 23 (L): HA 4.680 4.680 4.575 0.105 RESID 23 (L): C 176.338 176.338 175.206 1.132 RESID 23 (L): CA 56.204 56.204 55.905 0.299 RESID 23 (L): CB 45.211 45.211 43.715 1.496 RESID 24 (L): N 114.484 114.484 116.332 -1.848 RESID 24 (L): HA 4.789 4.789 4.570 0.219 RESID 24 (L): C 174.976 174.976 175.037 -0.061 RESID 24 (L): CA 53.674 53.674 53.765 -0.091 RESID 24 (L): CB 49.345 49.345 45.075 4.270 RESID 25 (K): N 118.529 118.529 119.800 -1.271 RESID 25 (K): HA 4.994 4.994 4.553 0.441 RESID 25 (K): C 176.242 176.242 176.659 -0.417 RESID 25 (K): CA 55.210 55.210 55.260 -0.050 RESID 25 (K): CB 35.992 35.992 34.103 1.889 RESID 26 (G): N 107.756 107.756 113.365 -5.609 RESID 26 (G): C 176.034 176.034 173.700 2.334 RESID 26 (G): CA 46.394 46.394 46.114 0.280 RESID 27 (L): N 120.147 120.147 120.204 -0.057 RESID 27 (L): HA 4.601 4.601 4.633 -0.032 RESID 27 (L): C 179.874 179.874 175.088 4.786 RESID 27 (L): CA 54.325 54.325 53.909 0.416 RESID 27 (L): CB 43.622 43.622 45.306 -1.684 RESID 28 (D): N 119.966 119.966 123.023 -3.057 RESID 28 (D): HA 5.096 5.096 5.004 0.092 RESID 28 (D): C 177.406 177.406 176.521 0.885 RESID 28 (D): CA 52.835 52.835 53.069 -0.234 RESID 28 (D): CB 41.180 41.180 43.658 -2.478 RESID 29 (Q): N 118.219 118.219 121.707 -3.488 RESID 29 (Q): HA 2.969 2.969 3.640 -0.671 RESID 29 (Q): C 178.379 178.379 177.268 1.111 RESID 29 (Q): CA 59.978 59.978 58.998 0.980 RESID 29 (Q): CB 28.897 28.897 28.285 0.612 RESID 30 (E): N 118.429 118.429 117.273 1.156 RESID 30 (E): HA 3.986 3.986 4.062 -0.076 RESID 30 (E): C 182.812 182.812 178.723 4.089 RESID 30 (E): CA 59.730 59.730 58.509 1.221 RESID 30 (E): CB 28.936 28.936 29.188 -0.252 RESID 31 (Q): N 120.672 120.672 118.099 2.573 RESID 31 (Q): HA 4.068 4.068 4.200 -0.132 RESID 31 (Q): C 180.864 180.864 178.271 2.593 RESID 31 (Q): CA 58.612 58.612 57.934 0.678 RESID 31 (Q): CB 29.844 29.844 28.966 0.878 RESID 32 (A): N 120.200 120.200 122.638 -2.438 RESID 32 (A): HA 3.771 3.771 3.958 -0.187 RESID 32 (A): C 180.339 180.339 178.186 2.153 RESID 32 (A): CA 55.122 55.122 55.020 0.102 RESID 32 (A): CB 17.289 17.289 18.491 -1.202 RESID 33 (N): N 115.507 115.507 115.923 -0.416 RESID 33 (N): HA 4.292 4.292 4.343 -0.051 RESID 33 (N): C 180.713 180.713 177.459 3.254 RESID 33 (N): CA 55.479 55.479 56.534 -1.055 RESID 33 (N): CB 37.104 37.104 38.327 -1.223 RESID 34 (E): N 122.826 122.826 117.815 5.011 RESID 34 (E): HA 4.083 4.083 4.074 0.009 RESID 34 (E): C 180.367 180.367 178.130 2.237 RESID 34 (E): CA 59.486 59.486 58.624 0.862 RESID 34 (E): CB 29.370 29.370 29.324 0.046 RESID 35 (V): N 119.909 119.909 118.838 1.071 RESID 35 (V): HA 3.373 3.373 3.682 -0.309 RESID 35 (V): C 179.502 179.502 177.458 2.044 RESID 35 (V): CA 66.809 66.809 64.980 1.829 RESID 35 (V): CB 31.000 31.000 32.208 -1.208 RESID 36 (I): N 118.626 118.626 120.763 -2.137 RESID 36 (I): HA 3.514 3.514 3.635 -0.121 RESID 36 (I): C 180.436 180.436 176.820 3.616 RESID 36 (I): CA 64.355 64.355 64.531 -0.176 RESID 36 (I): CB 36.534 36.534 37.871 -1.337 RESID 37 (A): N 122.361 122.361 121.736 0.625 RESID 37 (A): HA 4.145 4.145 4.069 0.075 RESID 37 (A): C 183.902 183.902 179.515 4.387 RESID 37 (A): CA 55.433 55.433 54.861 0.572 RESID 37 (A): CB 17.807 17.807 18.294 -0.487 RESID 38 (V): N 120.987 120.987 119.303 1.684 RESID 38 (V): HA 3.630 3.630 3.612 0.018 RESID 38 (V): C 180.529 180.529 177.861 2.668 RESID 38 (V): CA 66.453 66.453 65.980 0.473 RESID 38 (V): CB 31.763 31.763 31.783 -0.020 RESID 39 (L): N 119.408 119.408 119.779 -0.371 RESID 39 (L): HA 3.929 3.929 4.002 -0.073 RESID 39 (L): C 183.063 183.063 179.397 3.666 RESID 39 (L): CA 58.544 58.544 57.766 0.778 RESID 39 (L): CB 39.409 39.409 40.571 -1.162 RESID 40 (Q): N 121.514 121.514 116.983 4.531 RESID 40 (Q): HA 3.928 3.928 4.086 -0.158 RESID 40 (Q): C 183.366 183.366 179.315 4.051 RESID 40 (Q): CA 59.324 59.324 58.349 0.975 RESID 40 (Q): CB 28.254 28.254 28.594 -0.340 RESID 41 (M): N 119.672 119.672 118.712 0.960 RESID 41 (M): HA 4.032 4.032 4.204 -0.172 RESID 41 (M): C 177.125 177.125 176.918 0.207 RESID 41 (M): CA 57.763 57.763 57.877 -0.114 RESID 41 (M): CB 31.579 31.579 32.818 -1.239 RESID 42 (H): N 115.329 115.329 116.118 -0.789 RESID 42 (H): HA 4.371 4.371 4.480 -0.109 RESID 42 (H): C 171.216 171.216 174.331 -3.115 RESID 42 (H): CA 54.601 54.601 56.375 -1.774 RESID 42 (H): CB 27.399 27.399 29.262 -1.863 RESID 43 (N): N 112.995 112.995 114.739 -1.744 RESID 43 (N): HA 4.293 4.293 4.334 -0.041 RESID 43 (N): C 173.011 173.011 173.917 -0.906 RESID 43 (N): CA 54.571 54.571 54.625 -0.054 RESID 43 (N): CB 36.981 36.981 37.446 -0.465 RESID 44 (I): N 120.077 120.077 120.062 0.015 RESID 44 (I): HA 4.225 4.225 4.405 -0.180 RESID 44 (I): C 174.630 174.630 174.322 0.308 RESID 44 (I): CA 60.469 60.469 59.683 0.786 RESID 44 (I): CB 39.933 39.933 40.045 -0.112 RESID 45 (E): N 129.083 129.083 129.433 -0.350 RESID 45 (E): HA 4.144 4.144 4.176 -0.032 RESID 45 (E): C 174.368 174.368 174.863 -0.495 RESID 45 (E): CA 56.121 56.121 56.547 -0.426 RESID 45 (E): CB 29.979 29.979 30.356 -0.377 RESID 46 (A): N 127.014 127.014 129.647 -2.633 RESID 46 (A): HA 5.087 5.087 4.591 0.496 RESID 46 (A): C 175.515 175.515 176.444 -0.929 RESID 46 (A): CA 50.426 50.426 50.911 -0.485 RESID 46 (A): CB 23.581 23.581 20.459 3.122 RESID 47 (N): N 117.293 117.293 123.068 -5.775 RESID 47 (N): HA 5.059 5.059 4.966 0.093 RESID 47 (N): C 172.618 172.618 174.642 -2.024 RESID 47 (N): CA 51.733 51.733 52.407 -0.674 RESID 47 (N): CB 41.163 41.163 41.599 -0.436 RESID 48 (K): N 121.209 121.209 121.335 -0.126 RESID 48 (K): HA 5.302 5.302 5.232 0.070 RESID 48 (K): C 175.186 175.186 176.602 -1.416 RESID 48 (K): CA 54.377 54.377 55.264 -0.887 RESID 48 (K): CB 34.817 34.817 34.433 0.384 RESID 49 (I): N 127.508 127.508 123.529 3.979 RESID 49 (I): HA 4.335 4.335 4.293 0.042 RESID 49 (I): C 175.247 175.247 174.531 0.716 RESID 49 (I): CA 59.683 59.683 60.292 -0.609 RESID 49 (I): CB 39.941 39.941 37.310 2.631 RESID 50 (D): N 127.775 127.775 130.912 -3.137 RESID 50 (D): HA 3.854 3.854 4.096 -0.242 RESID 50 (D): C 177.327 177.327 175.066 2.261 RESID 50 (D): CA 53.639 53.639 55.180 -1.541 RESID 50 (D): CB 40.857 40.857 40.933 -0.076 RESID 51 (S): N 123.948 123.948 118.921 5.027 RESID 51 (S): HA 4.660 4.660 4.575 0.085 RESID 51 (S): C 177.258 177.258 175.271 1.987 RESID 51 (S): CA 57.111 57.111 57.654 -0.543 RESID 51 (S): CB 63.271 63.271 64.707 -1.437 RESID 52 (G): N 112.626 112.626 112.790 -0.164 RESID 52 (G): C 178.261 178.261 175.552 2.709 RESID 52 (G): CA 46.450 46.450 46.830 -0.380 RESID 53 (K): HA 4.119 4.119 4.273 -0.154 RESID 53 (K): C 178.526 178.526 177.629 0.897 RESID 53 (K): CA 58.349 58.349 56.776 1.573 RESID 53 (K): CB 32.038 32.038 31.946 0.092 RESID 54 (L): N 117.133 117.133 117.098 0.035 RESID 54 (L): HA 4.309 4.309 4.350 -0.041 RESID 54 (L): C 178.832 178.832 175.978 2.854 RESID 54 (L): CA 54.958 54.958 54.950 0.008 RESID 54 (L): CB 41.155 41.155 42.897 -1.742 RESID 55 (G): N 106.946 106.946 103.800 3.146 RESID 55 (G): C 172.511 172.511 173.268 -0.757 RESID 55 (G): CA 44.519 44.519 44.233 0.287 RESID 56 (Y): N 119.500 119.500 121.621 -2.121 RESID 56 (Y): HA 5.267 5.267 4.504 0.763 RESID 56 (Y): C 177.412 177.412 175.153 2.259 RESID 56 (Y): CA 57.986 57.986 59.732 -1.746 RESID 56 (Y): CB 40.838 40.838 38.898 1.940 RESID 57 (S): N 114.460 114.460 116.937 -2.477 RESID 57 (S): HA 5.386 5.386 4.810 0.576 RESID 57 (S): C 171.818 171.818 172.868 -1.050 RESID 57 (S): CA 55.817 55.817 56.685 -0.868 RESID 57 (S): CB 65.566 65.566 67.069 -1.503 RESID 58 (I): N 121.240 121.240 121.978 -0.738 RESID 58 (I): HA 5.538 5.538 4.881 0.657 RESID 58 (I): C 176.822 176.822 176.171 0.651 RESID 58 (I): CA 57.040 57.040 59.768 -2.728 RESID 58 (I): CB 39.157 39.157 37.759 1.398 RESID 59 (T): N 118.505 118.505 124.852 -6.347 RESID 59 (T): HA 5.435 5.435 4.818 0.617 RESID 59 (T): C 172.703 172.703 173.869 -1.166 RESID 59 (T): CA 58.889 58.889 61.658 -2.769 RESID 59 (T): CB 71.574 71.574 70.935 0.639 RESID 60 (V): N 111.299 111.299 120.790 -9.491 RESID 60 (V): HA 4.787 4.787 4.802 -0.015 RESID 60 (V): C 173.802 173.802 174.470 -0.668 RESID 60 (V): CA 58.594 58.594 57.953 0.641 RESID 60 (V): CB 36.560 36.560 35.204 1.356 RESID 61 (A): N 125.688 125.688 121.661 4.027 RESID 61 (A): HA 4.678 4.678 4.262 0.416 RESID 61 (A): C 182.244 182.244 179.260 2.984 RESID 61 (A): CA 52.304 52.304 52.493 -0.189 RESID 61 (A): CB 19.742 19.742 19.145 0.597 RESID 62 (E): N 122.612 122.612 121.988 0.624 RESID 62 (E): HA 3.970 3.970 4.048 -0.078 RESID 62 (E): C 175.922 175.922 176.920 -0.998 RESID 62 (E): CA 62.328 62.328 61.307 1.021 RESID 62 (E): CB 27.421 27.421 27.726 -0.305 RESID 63 (P): HA 4.486 4.486 4.376 0.110 RESID 63 (P): C 178.721 178.721 177.220 1.501 RESID 63 (P): CA 65.517 65.517 64.560 0.957 RESID 63 (P): CB 31.124 31.124 31.462 -0.338 RESID 64 (D): N 115.002 115.002 116.567 -1.565 RESID 64 (D): HA 4.994 4.994 4.839 0.155 RESID 64 (D): C 176.565 176.565 176.557 0.008 RESID 64 (D): CA 54.701 54.701 54.402 0.299 RESID 64 (D): CB 43.082 43.082 41.984 1.098 RESID 65 (F): N 122.010 122.010 122.619 -0.609 RESID 65 (F): HA 3.926 3.926 4.076 -0.150 RESID 65 (F): C 175.918 175.918 176.730 -0.812 RESID 65 (F): CA 63.611 63.611 62.077 1.534 RESID 65 (F): CB 40.354 40.354 39.138 1.216 RESID 66 (T): N 112.195 112.195 113.983 -1.788 RESID 66 (T): HA 3.660 3.660 3.726 -0.066 RESID 66 (T): C 178.106 178.106 175.795 2.311 RESID 66 (T): CA 66.742 66.742 65.869 0.873 RESID 66 (T): CB 68.412 68.412 68.241 0.171 RESID 67 (A): N 124.955 124.955 122.618 2.337 RESID 67 (A): HA 4.044 4.044 3.667 0.377 RESID 67 (A): C 180.268 180.268 178.537 1.731 RESID 67 (A): CA 54.618 54.618 54.254 0.364 RESID 67 (A): CB 18.408 18.408 18.048 0.360 RESID 68 (A): N 119.593 119.593 120.975 -1.382 RESID 68 (A): HA 3.966 3.966 4.050 -0.084 RESID 68 (A): C 181.033 181.033 179.567 1.466 RESID 68 (A): CA 55.623 55.623 54.867 0.756 RESID 68 (A): CB 19.802 19.802 18.290 1.512 RESID 69 (V): N 115.582 115.582 116.993 -1.411 RESID 69 (V): HA 3.257 3.257 3.470 -0.213 RESID 69 (V): C 179.000 179.000 177.461 1.539 RESID 69 (V): CA 66.077 66.077 66.642 -0.565 RESID 69 (V): CB 31.684 31.684 31.350 0.334 RESID 70 (Y): N 118.722 118.722 119.538 -0.816 RESID 70 (Y): HA 3.805 3.805 4.086 -0.281 RESID 70 (Y): C 180.084 180.084 177.621 2.463 RESID 70 (Y): CA 61.459 61.459 61.091 0.368 RESID 70 (Y): CB 37.712 37.712 38.444 -0.731 RESID 71 (W): N 117.180 117.180 118.775 -1.595 RESID 71 (W): HA 4.482 4.482 4.404 0.078 RESID 71 (W): C 180.643 180.643 178.633 2.010 RESID 71 (W): CA 58.833 58.833 58.483 0.350 RESID 71 (W): CB 30.133 30.133 29.435 0.698 RESID 72 (I): N 113.422 113.422 118.457 -5.035 RESID 72 (I): HA 4.452 4.452 3.868 0.584 RESID 72 (I): C 178.490 178.490 177.903 0.587 RESID 72 (I): CA 61.563 61.563 62.710 -1.147 RESID 72 (I): CB 37.491 37.491 36.309 1.182 RESID 73 (K): N 120.911 120.911 118.837 2.074 RESID 73 (K): HA 4.177 4.177 4.076 0.101 RESID 73 (K): C 179.460 179.460 177.781 1.679 RESID 73 (K): CA 58.310 58.310 58.204 0.106 RESID 73 (K): CB 32.247 32.247 31.751 0.496 RESID 74 (T): N 110.017 110.017 111.982 -1.965 RESID 74 (T): HA 4.140 4.140 4.192 -0.052 RESID 74 (T): C 174.574 174.574 174.235 0.339 RESID 74 (T): CA 63.019 63.019 64.119 -1.100 RESID 74 (T): CB 69.394 69.394 69.370 0.024 RESID 75 (Y): N 122.005 122.005 123.914 -1.909 RESID 75 (Y): HA 4.468 4.468 4.338 0.130 RESID 75 (Y): C 174.634 174.634 174.381 0.253 RESID 75 (Y): CA 58.964 58.964 58.996 -0.032 RESID 75 (Y): CB 38.945 38.945 38.891 0.055 N HA C CA CB H RESID 21 (K): -0.891 0.004 1.024 -0.162 -1.309 ----- RESID 22 (D): 2.156 -0.043 -0.190 0.911 -0.572 ----- RESID 23 (L): 2.559 0.105 1.132 0.299 1.496 ----- RESID 24 (L): -1.848 0.219 -0.061 -0.091 4.270 ----- RESID 25 (K): -1.271 0.441 -0.417 -0.050 1.889 ----- RESID 26 (G): -5.609 ----- 2.334 0.280 ----- ----- RESID 27 (L): -0.057 -0.032 4.786 0.416 -1.684 ----- RESID 28 (D): -3.057 0.092 0.885 -0.234 -2.478 ----- RESID 29 (Q): -3.488 -0.671 1.111 0.980 0.612 ----- RESID 30 (E): 1.156 -0.076 4.089 1.221 -0.252 ----- RESID 31 (Q): 2.573 -0.132 2.593 0.678 0.878 ----- RESID 32 (A): -2.438 -0.187 2.153 0.102 -1.202 ----- RESID 33 (N): -0.416 -0.051 3.254 -1.055 -1.223 ----- RESID 34 (E): 5.011 0.009 2.237 0.862 0.046 ----- RESID 35 (V): 1.071 -0.309 2.044 1.829 -1.208 ----- RESID 36 (I): -2.137 -0.121 3.616 -0.176 -1.337 ----- RESID 37 (A): 0.625 0.075 4.387 0.572 -0.487 ----- RESID 38 (V): 1.684 0.018 2.668 0.473 -0.020 ----- RESID 39 (L): -0.371 -0.073 3.666 0.778 -1.162 ----- RESID 40 (Q): 4.531 -0.158 4.051 0.975 -0.340 ----- RESID 41 (M): 0.960 -0.172 0.207 -0.114 -1.239 ----- RESID 42 (H): -0.789 -0.109 -3.115 -1.774 -1.863 ----- RESID 43 (N): -1.744 -0.041 -0.906 -0.054 -0.465 ----- RESID 44 (I): 0.015 -0.180 0.308 0.786 -0.112 ----- RESID 45 (E): -0.350 -0.032 -0.495 -0.426 -0.377 ----- RESID 46 (A): -2.633 0.496 -0.929 -0.485 3.122 ----- RESID 47 (N): -5.775 0.093 -2.024 -0.674 -0.436 ----- RESID 48 (K): -0.126 0.070 -1.416 -0.887 0.384 ----- RESID 49 (I): 3.979 0.042 0.716 -0.609 2.631 ----- RESID 50 (D): -3.137 -0.242 2.261 -1.541 -0.076 ----- RESID 51 (S): 5.027 0.085 1.987 -0.543 -1.437 ----- RESID 52 (G): -0.164 ----- 2.709 -0.380 ----- ----- RESID 53 (K): ----- -0.154 0.897 1.573 0.092 ----- RESID 54 (L): 0.035 -0.041 2.854 0.008 -1.742 ----- RESID 55 (G): 3.146 ----- -0.757 0.287 ----- ----- RESID 56 (Y): -2.121 0.763 2.259 -1.746 1.940 ----- RESID 57 (S): -2.477 0.576 -1.050 -0.868 -1.503 ----- RESID 58 (I): -0.738 0.657 0.651 -2.728 1.398 ----- RESID 59 (T): -6.347 0.617 -1.166 -2.769 0.639 ----- RESID 60 (V): -9.491 -0.015 -0.668 0.641 1.356 ----- RESID 61 (A): 4.027 0.416 2.984 -0.189 0.597 ----- RESID 62 (E): 0.624 -0.078 -0.998 1.021 -0.305 ----- RESID 63 (P): ----- 0.110 1.501 0.957 -0.338 ----- RESID 64 (D): -1.565 0.155 0.008 0.299 1.098 ----- RESID 65 (F): -0.609 -0.150 -0.812 1.534 1.216 ----- RESID 66 (T): -1.788 -0.066 2.311 0.873 0.171 ----- RESID 67 (A): 2.337 0.377 1.731 0.364 0.360 ----- RESID 68 (A): -1.382 -0.084 1.466 0.756 1.512 ----- RESID 69 (V): -1.411 -0.213 1.539 -0.565 0.334 ----- RESID 70 (Y): -0.816 -0.281 2.463 0.368 -0.731 ----- RESID 71 (W): -1.595 0.078 2.010 0.350 0.698 ----- RESID 72 (I): -5.035 0.584 0.587 -1.147 1.182 ----- RESID 73 (K): 2.074 0.101 1.679 0.106 0.496 ----- RESID 74 (T): -1.965 -0.052 0.339 -1.100 0.024 ----- RESID 75 (Y): -1.909 0.130 0.253 -0.032 0.055 ----- DATA CS_STAT_INFO N RMS: 2.914 ppm Count: 54 Average Difference: 0.591 +/- 2.880 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 56 Average Difference: -0.066 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 2.082 ppm Count: 56 Average Difference: -1.171 +/- 1.736 ppm DATA CS_STAT_INFO CA RMS: 0.959 ppm Count: 56 Average Difference: 0.014 +/- 0.968 ppm DATA CS_STAT_INFO CB RMS: 1.328 ppm Count: 53 Average Difference: -0.120 +/- 1.335 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 20 (D): N 121.855 121.855 120.446 1.409 RESID 20 (D): HA 4.824 4.824 4.335 0.489 RESID 20 (D): C 176.378 176.378 174.612 1.766 RESID 20 (D): CA 54.063 54.063 55.822 -1.759 RESID 20 (D): CB 41.753 41.753 40.300 1.453 RESID 21 (K): N 121.556 121.556 120.063 1.493 RESID 21 (K): HA 4.493 4.493 4.621 -0.128 RESID 21 (K): C 175.887 175.887 175.360 0.527 RESID 21 (K): CA 54.395 54.395 54.185 0.210 RESID 21 (K): CB 35.006 35.006 34.723 0.283 RESID 22 (D): N 123.097 123.097 125.791 -2.694 RESID 22 (D): HA 4.558 4.558 4.581 -0.023 RESID 22 (D): C 175.402 175.402 176.140 -0.738 RESID 22 (D): CA 55.514 55.514 55.507 0.007 RESID 22 (D): CB 40.854 40.854 40.634 0.220 RESID 23 (L): N 126.265 126.265 125.107 1.158 RESID 23 (L): HA 4.680 4.680 4.508 0.172 RESID 23 (L): C 176.338 176.338 176.138 0.200 RESID 23 (L): CA 56.204 56.204 55.929 0.275 RESID 23 (L): CB 45.211 45.211 43.532 1.679 RESID 24 (L): N 114.484 114.484 118.701 -4.217 RESID 24 (L): HA 4.789 4.789 4.578 0.211 RESID 24 (L): C 174.976 174.976 175.030 -0.054 RESID 24 (L): CA 53.674 53.674 53.866 -0.192 RESID 24 (L): CB 49.345 49.345 43.799 5.546 RESID 25 (K): N 118.529 118.529 121.898 -3.369 RESID 25 (K): HA 4.994 4.994 4.749 0.245 RESID 25 (K): C 176.242 176.242 177.409 -1.167 RESID 25 (K): CA 55.210 55.210 55.312 -0.102 RESID 25 (K): CB 35.992 35.992 32.658 3.334 RESID 26 (G): N 107.756 107.756 112.827 -5.071 RESID 26 (G): C 176.034 176.034 174.116 1.918 RESID 26 (G): CA 46.394 46.394 45.719 0.675 RESID 27 (L): N 120.147 120.147 122.430 -2.283 RESID 27 (L): HA 4.601 4.601 4.379 0.222 RESID 27 (L): C 179.874 179.874 176.455 3.419 RESID 27 (L): CA 54.325 54.325 55.615 -1.290 RESID 27 (L): CB 43.622 43.622 41.993 1.629 RESID 28 (D): N 119.966 119.966 122.947 -2.981 RESID 28 (D): HA 5.096 5.096 5.060 0.036 RESID 28 (D): C 177.406 177.406 176.701 0.705 RESID 28 (D): CA 52.835 52.835 53.482 -0.647 RESID 28 (D): CB 41.180 41.180 43.738 -2.558 RESID 29 (Q): N 118.219 118.219 119.840 -1.621 RESID 29 (Q): HA 2.969 2.969 3.927 -0.958 RESID 29 (Q): C 178.379 178.379 177.454 0.925 RESID 29 (Q): CA 59.978 59.978 58.133 1.845 RESID 29 (Q): CB 28.897 28.897 28.128 0.769 RESID 30 (E): N 118.429 118.429 119.781 -1.352 RESID 30 (E): HA 3.986 3.986 3.967 0.019 RESID 30 (E): C 182.812 182.812 178.763 4.049 RESID 30 (E): CA 59.730 59.730 59.049 0.681 RESID 30 (E): CB 28.936 28.936 29.010 -0.074 RESID 31 (Q): N 120.672 120.672 117.855 2.817 RESID 31 (Q): HA 4.068 4.068 4.275 -0.207 RESID 31 (Q): C 180.864 180.864 178.132 2.732 RESID 31 (Q): CA 58.612 58.612 57.892 0.720 RESID 31 (Q): CB 29.844 29.844 29.260 0.584 RESID 32 (A): N 120.200 120.200 122.417 -2.217 RESID 32 (A): HA 3.771 3.771 3.894 -0.123 RESID 32 (A): C 180.339 180.339 178.562 1.777 RESID 32 (A): CA 55.122 55.122 54.834 0.288 RESID 32 (A): CB 17.289 17.289 18.103 -0.814 RESID 33 (N): N 115.507 115.507 117.161 -1.654 RESID 33 (N): HA 4.292 4.292 4.348 -0.056 RESID 33 (N): C 180.713 180.713 177.504 3.209 RESID 33 (N): CA 55.479 55.479 56.893 -1.414 RESID 33 (N): CB 37.104 37.104 38.315 -1.211 RESID 34 (E): N 122.826 122.826 119.609 3.217 RESID 34 (E): HA 4.083 4.083 4.043 0.040 RESID 34 (E): C 180.367 180.367 178.844 1.523 RESID 34 (E): CA 59.486 59.486 58.683 0.803 RESID 34 (E): CB 29.370 29.370 29.527 -0.157 RESID 35 (V): N 119.909 119.909 120.219 -0.310 RESID 35 (V): HA 3.373 3.373 3.484 -0.111 RESID 35 (V): C 179.502 179.502 177.763 1.739 RESID 35 (V): CA 66.809 66.809 66.205 0.604 RESID 35 (V): CB 31.000 31.000 31.859 -0.859 RESID 36 (I): N 118.626 118.626 119.290 -0.664 RESID 36 (I): HA 3.514 3.514 3.746 -0.232 RESID 36 (I): C 180.436 180.436 176.875 3.561 RESID 36 (I): CA 64.355 64.355 63.596 0.759 RESID 36 (I): CB 36.534 36.534 37.918 -1.384 RESID 37 (A): N 122.361 122.361 123.740 -1.379 RESID 37 (A): HA 4.145 4.145 3.984 0.161 RESID 37 (A): C 183.902 183.902 179.151 4.751 RESID 37 (A): CA 55.433 55.433 55.177 0.256 RESID 37 (A): CB 17.807 17.807 17.995 -0.188 RESID 38 (V): N 120.987 120.987 118.222 2.765 RESID 38 (V): HA 3.630 3.630 3.639 -0.009 RESID 38 (V): C 180.529 180.529 177.397 3.132 RESID 38 (V): CA 66.453 66.453 65.361 1.092 RESID 38 (V): CB 31.763 31.763 32.002 -0.239 RESID 39 (L): N 119.408 119.408 119.715 -0.307 RESID 39 (L): HA 3.929 3.929 3.797 0.132 RESID 39 (L): C 183.063 183.063 178.640 4.423 RESID 39 (L): CA 58.544 58.544 58.256 0.288 RESID 39 (L): CB 39.409 39.409 41.597 -2.188 RESID 40 (Q): N 121.514 121.514 119.358 2.156 RESID 40 (Q): HA 3.928 3.928 3.981 -0.053 RESID 40 (Q): C 183.366 183.366 178.847 4.519 RESID 40 (Q): CA 59.324 59.324 58.627 0.697 RESID 40 (Q): CB 28.254 28.254 28.764 -0.510 RESID 41 (M): N 119.672 119.672 116.583 3.089 RESID 41 (M): HA 4.032 4.032 4.156 -0.124 RESID 41 (M): C 177.125 177.125 176.757 0.368 RESID 41 (M): CA 57.763 57.763 57.144 0.619 RESID 41 (M): CB 31.579 31.579 32.625 -1.046 RESID 42 (H): N 115.329 115.329 115.617 -0.288 RESID 42 (H): HA 4.371 4.371 4.494 -0.123 RESID 42 (H): C 171.216 171.216 174.329 -3.113 RESID 42 (H): CA 54.601 54.601 55.677 -1.076 RESID 42 (H): CB 27.399 27.399 29.129 -1.730 RESID 43 (N): N 112.995 112.995 116.023 -3.028 RESID 43 (N): HA 4.293 4.293 4.256 0.037 RESID 43 (N): C 173.011 173.011 174.315 -1.304 RESID 43 (N): CA 54.571 54.571 54.490 0.080 RESID 43 (N): CB 36.981 36.981 37.628 -0.647 RESID 44 (I): N 120.077 120.077 119.430 0.647 RESID 44 (I): HA 4.225 4.225 4.354 -0.129 RESID 44 (I): C 174.630 174.630 175.043 -0.413 RESID 44 (I): CA 60.469 60.469 60.322 0.148 RESID 44 (I): CB 39.933 39.933 39.558 0.375 RESID 45 (E): N 129.083 129.083 126.186 2.897 RESID 45 (E): HA 4.144 4.144 4.322 -0.178 RESID 45 (E): C 174.368 174.368 175.314 -0.946 RESID 45 (E): CA 56.121 56.121 56.617 -0.496 RESID 45 (E): CB 29.979 29.979 30.240 -0.261 RESID 46 (A): N 127.014 127.014 127.079 -0.065 RESID 46 (A): HA 5.087 5.087 4.632 0.455 RESID 46 (A): C 175.515 175.515 175.737 -0.222 RESID 46 (A): CA 50.426 50.426 51.242 -0.816 RESID 46 (A): CB 23.581 23.581 21.549 2.032 RESID 47 (N): N 117.293 117.293 121.770 -4.477 RESID 47 (N): HA 5.059 5.059 4.942 0.117 RESID 47 (N): C 172.618 172.618 174.182 -1.564 RESID 47 (N): CA 51.733 51.733 52.461 -0.728 RESID 47 (N): CB 41.163 41.163 41.289 -0.126 RESID 48 (K): N 121.209 121.209 123.396 -2.187 RESID 48 (K): HA 5.302 5.302 4.574 0.728 RESID 48 (K): C 175.186 175.186 175.808 -0.622 RESID 48 (K): CA 54.377 54.377 55.824 -1.447 RESID 48 (K): CB 34.817 34.817 33.471 1.346 RESID 49 (I): N 127.508 127.508 124.241 3.267 RESID 49 (I): HA 4.335 4.335 4.672 -0.337 RESID 49 (I): C 175.247 175.247 174.011 1.236 RESID 49 (I): CA 59.683 59.683 60.125 -0.442 RESID 49 (I): CB 39.941 39.941 39.970 -0.029 RESID 50 (D): N 127.775 127.775 125.958 1.817 RESID 50 (D): HA 3.854 3.854 5.397 -1.543 RESID 50 (D): C 177.327 177.327 175.572 1.755 RESID 50 (D): CA 53.639 53.639 52.375 1.264 RESID 50 (D): CB 40.857 40.857 42.877 -2.020 RESID 51 (S): N 123.948 123.948 116.720 7.228 RESID 51 (S): HA 4.660 4.660 4.633 0.027 RESID 51 (S): C 177.258 177.258 175.319 1.939 RESID 51 (S): CA 57.111 57.111 57.316 -0.205 RESID 51 (S): CB 63.271 63.271 65.477 -2.206 RESID 52 (G): N 112.626 112.626 112.094 0.532 RESID 52 (G): C 178.261 178.261 174.870 3.391 RESID 52 (G): CA 46.450 46.450 47.196 -0.746 RESID 53 (K): HA 4.119 4.119 4.301 -0.182 RESID 53 (K): C 178.526 178.526 176.244 2.282 RESID 53 (K): CA 58.349 58.349 56.812 1.537 RESID 53 (K): CB 32.038 32.038 31.665 0.373 RESID 54 (L): N 117.133 117.133 120.442 -3.309 RESID 54 (L): HA 4.309 4.309 4.465 -0.156 RESID 54 (L): C 178.832 178.832 176.652 2.180 RESID 54 (L): CA 54.958 54.958 54.925 0.033 RESID 54 (L): CB 41.155 41.155 44.673 -3.518 RESID 55 (G): N 106.946 106.946 106.984 -0.038 RESID 55 (G): C 172.511 172.511 172.347 0.164 RESID 55 (G): CA 44.519 44.519 44.845 -0.326 RESID 56 (Y): N 119.500 119.500 121.941 -2.441 RESID 56 (Y): HA 5.267 5.267 5.210 0.057 RESID 56 (Y): C 177.412 177.412 175.112 2.300 RESID 56 (Y): CA 57.986 57.986 57.429 0.557 RESID 56 (Y): CB 40.838 40.838 41.030 -0.192 RESID 57 (S): N 114.460 114.460 117.874 -3.414 RESID 57 (S): HA 5.386 5.386 4.847 0.539 RESID 57 (S): C 171.818 171.818 172.924 -1.106 RESID 57 (S): CA 55.817 55.817 56.822 -1.004 RESID 57 (S): CB 65.566 65.566 66.839 -1.273 RESID 58 (I): N 121.240 121.240 122.807 -1.567 RESID 58 (I): HA 5.538 5.538 4.940 0.598 RESID 58 (I): C 176.822 176.822 175.948 0.874 RESID 58 (I): CA 57.040 57.040 59.193 -2.153 RESID 58 (I): CB 39.157 39.157 37.360 1.797 RESID 59 (T): N 118.505 118.505 122.513 -4.008 RESID 59 (T): HA 5.435 5.435 4.570 0.865 RESID 59 (T): C 172.703 172.703 173.699 -0.996 RESID 59 (T): CA 58.889 58.889 60.585 -1.696 RESID 59 (T): CB 71.574 71.574 70.380 1.194 RESID 60 (V): N 111.299 111.299 118.990 -7.691 RESID 60 (V): HA 4.787 4.787 4.478 0.309 RESID 60 (V): C 173.802 173.802 174.494 -0.692 RESID 60 (V): CA 58.594 58.594 58.585 0.009 RESID 60 (V): CB 36.560 36.560 35.337 1.223 RESID 61 (A): N 125.688 125.688 122.191 3.497 RESID 61 (A): HA 4.678 4.678 4.352 0.326 RESID 61 (A): C 182.244 182.244 178.955 3.289 RESID 61 (A): CA 52.304 52.304 52.109 0.195 RESID 61 (A): CB 19.742 19.742 19.564 0.178 RESID 62 (E): N 122.612 122.612 121.382 1.230 RESID 62 (E): HA 3.970 3.970 4.126 -0.156 RESID 62 (E): C 175.922 175.922 176.976 -1.054 RESID 62 (E): CA 62.328 62.328 60.849 1.479 RESID 62 (E): CB 27.421 27.421 27.410 0.011 RESID 63 (P): HA 4.486 4.486 4.347 0.139 RESID 63 (P): C 178.721 178.721 177.335 1.386 RESID 63 (P): CA 65.517 65.517 64.901 0.616 RESID 63 (P): CB 31.124 31.124 31.441 -0.317 RESID 64 (D): N 115.002 115.002 116.830 -1.828 RESID 64 (D): HA 4.994 4.994 4.789 0.205 RESID 64 (D): C 176.565 176.565 176.690 -0.125 RESID 64 (D): CA 54.701 54.701 54.768 -0.067 RESID 64 (D): CB 43.082 43.082 41.534 1.548 RESID 65 (F): N 122.010 122.010 121.810 0.200 RESID 65 (F): HA 3.926 3.926 4.096 -0.170 RESID 65 (F): C 175.918 175.918 176.662 -0.744 RESID 65 (F): CA 63.611 63.611 62.551 1.060 RESID 65 (F): CB 40.354 40.354 39.194 1.160 RESID 66 (T): N 112.195 112.195 113.110 -0.915 RESID 66 (T): HA 3.660 3.660 3.893 -0.233 RESID 66 (T): C 178.106 178.106 175.812 2.294 RESID 66 (T): CA 66.742 66.742 65.188 1.554 RESID 66 (T): CB 68.412 68.412 68.516 -0.104 RESID 67 (A): N 124.955 124.955 123.092 1.863 RESID 67 (A): HA 4.044 4.044 3.841 0.203 RESID 67 (A): C 180.268 180.268 178.516 1.752 RESID 67 (A): CA 54.618 54.618 54.245 0.374 RESID 67 (A): CB 18.408 18.408 18.029 0.379 RESID 68 (A): N 119.593 119.593 121.816 -2.223 RESID 68 (A): HA 3.966 3.966 3.912 0.054 RESID 68 (A): C 181.033 181.033 179.194 1.839 RESID 68 (A): CA 55.623 55.623 55.249 0.374 RESID 68 (A): CB 19.802 19.802 18.289 1.513 RESID 69 (V): N 115.582 115.582 117.571 -1.989 RESID 69 (V): HA 3.257 3.257 3.558 -0.301 RESID 69 (V): C 179.000 179.000 177.741 1.259 RESID 69 (V): CA 66.077 66.077 66.142 -0.065 RESID 69 (V): CB 31.684 31.684 30.618 1.066 RESID 70 (Y): N 118.722 118.722 121.158 -2.436 RESID 70 (Y): HA 3.805 3.805 3.984 -0.179 RESID 70 (Y): C 180.084 180.084 177.475 2.609 RESID 70 (Y): CA 61.459 61.459 61.071 0.389 RESID 70 (Y): CB 37.712 37.712 37.732 -0.020 RESID 71 (W): N 117.180 117.180 118.089 -0.909 RESID 71 (W): HA 4.482 4.482 4.072 0.410 RESID 71 (W): C 180.643 180.643 179.185 1.458 RESID 71 (W): CA 58.833 58.833 58.147 0.686 RESID 71 (W): CB 30.133 30.133 29.555 0.578 RESID 72 (I): N 113.422 113.422 118.916 -5.494 RESID 72 (I): HA 4.452 4.452 3.802 0.650 RESID 72 (I): C 178.490 178.490 178.624 -0.134 RESID 72 (I): CA 61.563 61.563 62.677 -1.114 RESID 72 (I): CB 37.491 37.491 36.446 1.045 RESID 73 (K): N 120.911 120.911 120.739 0.172 RESID 73 (K): HA 4.177 4.177 4.099 0.078 RESID 73 (K): C 179.460 179.460 178.461 0.999 RESID 73 (K): CA 58.310 58.310 59.785 -1.475 RESID 73 (K): CB 32.247 32.247 32.345 -0.098 RESID 74 (T): N 110.017 110.017 112.448 -2.431 RESID 74 (T): HA 4.140 4.140 4.235 -0.095 RESID 74 (T): C 174.574 174.574 175.161 -0.587 RESID 74 (T): CA 63.019 63.019 63.946 -0.927 RESID 74 (T): CB 69.394 69.394 68.191 1.203 RESID 75 (Y): N 122.005 122.005 121.618 0.387 RESID 75 (Y): HA 4.468 4.468 4.544 -0.076 RESID 75 (Y): C 174.634 174.634 175.455 -0.821 RESID 75 (Y): CA 58.964 58.964 59.069 -0.104 RESID 75 (Y): CB 38.945 38.945 39.296 -0.351 N HA C CA CB H RESID 21 (K): 1.493 -0.128 0.527 0.210 0.283 ----- RESID 22 (D): -2.694 -0.023 -0.738 0.007 0.220 ----- RESID 23 (L): 1.158 0.172 0.200 0.275 1.679 ----- RESID 24 (L): -4.217 0.211 -0.054 -0.192 5.546 ----- RESID 25 (K): -3.369 0.245 -1.167 -0.102 3.334 ----- RESID 26 (G): -5.071 ----- 1.918 0.675 ----- ----- RESID 27 (L): -2.283 0.222 3.419 -1.290 1.629 ----- RESID 28 (D): -2.981 0.036 0.705 -0.647 -2.558 ----- RESID 29 (Q): -1.621 -0.958 0.925 1.845 0.769 ----- RESID 30 (E): -1.352 0.019 4.049 0.681 -0.074 ----- RESID 31 (Q): 2.817 -0.207 2.732 0.720 0.584 ----- RESID 32 (A): -2.217 -0.123 1.777 0.288 -0.814 ----- RESID 33 (N): -1.654 -0.056 3.209 -1.414 -1.211 ----- RESID 34 (E): 3.217 0.040 1.523 0.803 -0.157 ----- RESID 35 (V): -0.310 -0.111 1.739 0.604 -0.859 ----- RESID 36 (I): -0.664 -0.232 3.561 0.759 -1.384 ----- RESID 37 (A): -1.379 0.161 4.751 0.256 -0.188 ----- RESID 38 (V): 2.765 -0.009 3.132 1.092 -0.239 ----- RESID 39 (L): -0.307 0.132 4.423 0.288 -2.188 ----- RESID 40 (Q): 2.156 -0.053 4.519 0.697 -0.510 ----- RESID 41 (M): 3.089 -0.124 0.368 0.619 -1.046 ----- RESID 42 (H): -0.288 -0.123 -3.113 -1.076 -1.730 ----- RESID 43 (N): -3.028 0.037 -1.304 0.080 -0.647 ----- RESID 44 (I): 0.647 -0.129 -0.413 0.148 0.375 ----- RESID 45 (E): 2.897 -0.178 -0.946 -0.496 -0.261 ----- RESID 46 (A): -0.065 0.455 -0.222 -0.816 2.032 ----- RESID 47 (N): -4.477 0.117 -1.564 -0.728 -0.126 ----- RESID 48 (K): -2.187 0.728 -0.622 -1.447 1.346 ----- RESID 49 (I): 3.267 -0.337 1.236 -0.442 -0.029 ----- RESID 50 (D): 1.817 -1.543 1.755 1.264 -2.020 ----- RESID 51 (S): 7.228 0.027 1.939 -0.205 -2.206 ----- RESID 52 (G): 0.532 ----- 3.391 -0.746 ----- ----- RESID 53 (K): ----- -0.182 2.282 1.537 0.373 ----- RESID 54 (L): -3.309 -0.156 2.180 0.033 -3.518 ----- RESID 55 (G): -0.038 ----- 0.164 -0.326 ----- ----- RESID 56 (Y): -2.441 0.057 2.300 0.557 -0.192 ----- RESID 57 (S): -3.414 0.539 -1.106 -1.004 -1.273 ----- RESID 58 (I): -1.567 0.598 0.874 -2.153 1.797 ----- RESID 59 (T): -4.008 0.865 -0.996 -1.696 1.194 ----- RESID 60 (V): -7.691 0.309 -0.692 0.009 1.223 ----- RESID 61 (A): 3.497 0.326 3.289 0.195 0.178 ----- RESID 62 (E): 1.230 -0.156 -1.054 1.479 0.011 ----- RESID 63 (P): ----- 0.139 1.386 0.616 -0.317 ----- RESID 64 (D): -1.828 0.205 -0.125 -0.067 1.548 ----- RESID 65 (F): 0.200 -0.170 -0.744 1.060 1.160 ----- RESID 66 (T): -0.915 -0.233 2.294 1.554 -0.104 ----- RESID 67 (A): 1.863 0.203 1.752 0.374 0.379 ----- RESID 68 (A): -2.223 0.054 1.839 0.374 1.513 ----- RESID 69 (V): -1.989 -0.301 1.259 -0.065 1.066 ----- RESID 70 (Y): -2.436 -0.179 2.609 0.389 -0.020 ----- RESID 71 (W): -0.909 0.410 1.458 0.686 0.578 ----- RESID 72 (I): -5.494 0.650 -0.134 -1.114 1.045 ----- RESID 73 (K): 0.172 0.078 0.999 -1.475 -0.098 ----- RESID 74 (T): -2.431 -0.095 -0.587 -0.927 1.203 ----- RESID 75 (Y): 0.387 -0.076 -0.821 -0.104 -0.351 ----- DATA CS_STAT_INFO N RMS: 2.807 ppm Count: 54 Average Difference: 0.723 +/- 2.738 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 56 Average Difference: -0.048 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 2.081 ppm Count: 56 Average Difference: -1.104 +/- 1.780 ppm DATA CS_STAT_INFO CA RMS: 0.904 ppm Count: 56 Average Difference: 0.002 +/- 0.913 ppm DATA CS_STAT_INFO CB RMS: 1.488 ppm Count: 53 Average Difference: -0.158 +/- 1.494 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 20 (D): N 121.855 121.855 121.964 -0.109 RESID 20 (D): HA 4.824 4.824 4.516 0.308 RESID 20 (D): C 176.378 176.378 176.061 0.317 RESID 20 (D): CA 54.063 54.063 54.061 0.002 RESID 20 (D): CB 41.753 41.753 39.682 2.071 RESID 21 (K): N 121.556 121.556 123.134 -1.578 RESID 21 (K): HA 4.493 4.493 4.459 0.034 RESID 21 (K): C 175.887 175.887 175.689 0.198 RESID 21 (K): CA 54.395 54.395 53.997 0.398 RESID 21 (K): CB 35.006 35.006 34.871 0.135 RESID 22 (D): N 123.097 123.097 123.746 -0.649 RESID 22 (D): HA 4.558 4.558 4.598 -0.040 RESID 22 (D): C 175.402 175.402 175.467 -0.065 RESID 22 (D): CA 55.514 55.514 54.051 1.463 RESID 22 (D): CB 40.854 40.854 40.420 0.434 RESID 23 (L): N 126.265 126.265 124.300 1.965 RESID 23 (L): HA 4.680 4.680 4.429 0.251 RESID 23 (L): C 176.338 176.338 175.783 0.555 RESID 23 (L): CA 56.204 56.204 56.452 -0.248 RESID 23 (L): CB 45.211 45.211 43.148 2.063 RESID 24 (L): N 114.484 114.484 116.767 -2.283 RESID 24 (L): HA 4.789 4.789 4.623 0.166 RESID 24 (L): C 174.976 174.976 174.986 -0.010 RESID 24 (L): CA 53.674 53.674 53.539 0.135 RESID 24 (L): CB 49.345 49.345 45.065 4.280 RESID 25 (K): N 118.529 118.529 120.508 -1.979 RESID 25 (K): HA 4.994 4.994 4.447 0.547 RESID 25 (K): C 176.242 176.242 176.404 -0.162 RESID 25 (K): CA 55.210 55.210 55.571 -0.361 RESID 25 (K): CB 35.992 35.992 33.485 2.507 RESID 26 (G): N 107.756 107.756 112.447 -4.691 RESID 26 (G): C 176.034 176.034 173.586 2.448 RESID 26 (G): CA 46.394 46.394 45.419 0.975 RESID 27 (L): N 120.147 120.147 120.134 0.013 RESID 27 (L): HA 4.601 4.601 4.790 -0.189 RESID 27 (L): C 179.874 179.874 175.418 4.456 RESID 27 (L): CA 54.325 54.325 54.120 0.205 RESID 27 (L): CB 43.622 43.622 44.551 -0.929 RESID 28 (D): N 119.966 119.966 120.233 -0.267 RESID 28 (D): HA 5.096 5.096 4.998 0.098 RESID 28 (D): C 177.406 177.406 177.364 0.042 RESID 28 (D): CA 52.835 52.835 53.572 -0.737 RESID 28 (D): CB 41.180 41.180 42.801 -1.621 RESID 29 (Q): N 118.219 118.219 118.885 -0.666 RESID 29 (Q): HA 2.969 2.969 3.895 -0.926 RESID 29 (Q): C 178.379 178.379 177.887 0.492 RESID 29 (Q): CA 59.978 59.978 58.733 1.245 RESID 29 (Q): CB 28.897 28.897 28.433 0.464 RESID 30 (E): N 118.429 118.429 118.828 -0.399 RESID 30 (E): HA 3.986 3.986 4.072 -0.086 RESID 30 (E): C 182.812 182.812 179.215 3.597 RESID 30 (E): CA 59.730 59.730 59.612 0.118 RESID 30 (E): CB 28.936 28.936 28.995 -0.059 RESID 31 (Q): N 120.672 120.672 117.830 2.842 RESID 31 (Q): HA 4.068 4.068 4.102 -0.034 RESID 31 (Q): C 180.864 180.864 177.977 2.887 RESID 31 (Q): CA 58.612 58.612 58.421 0.191 RESID 31 (Q): CB 29.844 29.844 27.956 1.888 RESID 32 (A): N 120.200 120.200 122.272 -2.072 RESID 32 (A): HA 3.771 3.771 4.032 -0.261 RESID 32 (A): C 180.339 180.339 178.879 1.460 RESID 32 (A): CA 55.122 55.122 54.449 0.673 RESID 32 (A): CB 17.289 17.289 18.139 -0.850 RESID 33 (N): N 115.507 115.507 116.644 -1.137 RESID 33 (N): HA 4.292 4.292 4.403 -0.111 RESID 33 (N): C 180.713 180.713 177.239 3.474 RESID 33 (N): CA 55.479 55.479 56.842 -1.363 RESID 33 (N): CB 37.104 37.104 38.399 -1.295 RESID 34 (E): N 122.826 122.826 119.837 2.989 RESID 34 (E): HA 4.083 4.083 4.123 -0.040 RESID 34 (E): C 180.367 180.367 179.056 1.311 RESID 34 (E): CA 59.486 59.486 59.003 0.483 RESID 34 (E): CB 29.370 29.370 29.332 0.038 RESID 35 (V): N 119.909 119.909 119.824 0.085 RESID 35 (V): HA 3.373 3.373 3.690 -0.317 RESID 35 (V): C 179.502 179.502 178.569 0.933 RESID 35 (V): CA 66.809 66.809 65.853 0.956 RESID 35 (V): CB 31.000 31.000 31.513 -0.513 RESID 36 (I): N 118.626 118.626 120.413 -1.787 RESID 36 (I): HA 3.514 3.514 3.700 -0.186 RESID 36 (I): C 180.436 180.436 176.859 3.577 RESID 36 (I): CA 64.355 64.355 64.172 0.183 RESID 36 (I): CB 36.534 36.534 37.555 -1.021 RESID 37 (A): N 122.361 122.361 123.132 -0.771 RESID 37 (A): HA 4.145 4.145 4.015 0.130 RESID 37 (A): C 183.902 183.902 179.168 4.734 RESID 37 (A): CA 55.433 55.433 55.228 0.204 RESID 37 (A): CB 17.807 17.807 17.977 -0.170 RESID 38 (V): N 120.987 120.987 118.982 2.005 RESID 38 (V): HA 3.630 3.630 3.744 -0.114 RESID 38 (V): C 180.529 180.529 177.587 2.942 RESID 38 (V): CA 66.453 66.453 65.231 1.222 RESID 38 (V): CB 31.763 31.763 32.000 -0.237 RESID 39 (L): N 119.408 119.408 120.383 -0.975 RESID 39 (L): HA 3.929 3.929 4.046 -0.117 RESID 39 (L): C 183.063 183.063 178.858 4.205 RESID 39 (L): CA 58.544 58.544 57.248 1.296 RESID 39 (L): CB 39.409 39.409 40.306 -0.897 RESID 40 (Q): N 121.514 121.514 119.567 1.947 RESID 40 (Q): HA 3.928 3.928 3.982 -0.054 RESID 40 (Q): C 183.366 183.366 179.232 4.134 RESID 40 (Q): CA 59.324 59.324 58.844 0.480 RESID 40 (Q): CB 28.254 28.254 28.805 -0.551 RESID 41 (M): N 119.672 119.672 118.042 1.630 RESID 41 (M): HA 4.032 4.032 4.157 -0.125 RESID 41 (M): C 177.125 177.125 177.680 -0.555 RESID 41 (M): CA 57.763 57.763 57.773 -0.010 RESID 41 (M): CB 31.579 31.579 31.957 -0.378 RESID 42 (H): N 115.329 115.329 113.970 1.359 RESID 42 (H): HA 4.371 4.371 4.448 -0.077 RESID 42 (H): C 171.216 171.216 174.236 -3.020 RESID 42 (H): CA 54.601 54.601 56.341 -1.740 RESID 42 (H): CB 27.399 27.399 29.691 -2.292 RESID 43 (N): N 112.995 112.995 114.542 -1.547 RESID 43 (N): HA 4.293 4.293 4.335 -0.042 RESID 43 (N): C 173.011 173.011 174.391 -1.380 RESID 43 (N): CA 54.571 54.571 54.242 0.329 RESID 43 (N): CB 36.981 36.981 37.169 -0.188 RESID 44 (I): N 120.077 120.077 120.128 -0.051 RESID 44 (I): HA 4.225 4.225 4.286 -0.061 RESID 44 (I): C 174.630 174.630 175.176 -0.546 RESID 44 (I): CA 60.469 60.469 60.540 -0.071 RESID 44 (I): CB 39.933 39.933 39.447 0.486 RESID 45 (E): N 129.083 129.083 128.496 0.587 RESID 45 (E): HA 4.144 4.144 4.256 -0.112 RESID 45 (E): C 174.368 174.368 175.054 -0.686 RESID 45 (E): CA 56.121 56.121 56.993 -0.872 RESID 45 (E): CB 29.979 29.979 30.324 -0.345 RESID 46 (A): N 127.014 127.014 127.822 -0.808 RESID 46 (A): HA 5.087 5.087 4.982 0.105 RESID 46 (A): C 175.515 175.515 176.339 -0.824 RESID 46 (A): CA 50.426 50.426 50.660 -0.234 RESID 46 (A): CB 23.581 23.581 21.254 2.327 RESID 47 (N): N 117.293 117.293 120.845 -3.552 RESID 47 (N): HA 5.059 5.059 5.098 -0.039 RESID 47 (N): C 172.618 172.618 174.109 -1.491 RESID 47 (N): CA 51.733 51.733 51.886 -0.153 RESID 47 (N): CB 41.163 41.163 42.212 -1.049 RESID 48 (K): N 121.209 121.209 120.911 0.298 RESID 48 (K): HA 5.302 5.302 4.955 0.347 RESID 48 (K): C 175.186 175.186 176.375 -1.189 RESID 48 (K): CA 54.377 54.377 55.325 -0.948 RESID 48 (K): CB 34.817 34.817 33.559 1.258 RESID 49 (I): N 127.508 127.508 120.850 6.658 RESID 49 (I): HA 4.335 4.335 4.534 -0.199 RESID 49 (I): C 175.247 175.247 173.805 1.442 RESID 49 (I): CA 59.683 59.683 59.964 -0.281 RESID 49 (I): CB 39.941 39.941 39.093 0.848 RESID 50 (D): N 127.775 127.775 128.092 -0.317 RESID 50 (D): HA 3.854 3.854 5.485 -1.631 RESID 50 (D): C 177.327 177.327 175.667 1.660 RESID 50 (D): CA 53.639 53.639 53.085 0.554 RESID 50 (D): CB 40.857 40.857 42.129 -1.272 RESID 51 (S): N 123.948 123.948 120.892 3.056 RESID 51 (S): HA 4.660 4.660 4.677 -0.017 RESID 51 (S): C 177.258 177.258 175.386 1.872 RESID 51 (S): CA 57.111 57.111 57.026 0.085 RESID 51 (S): CB 63.271 63.271 65.424 -2.152 RESID 52 (G): N 112.626 112.626 110.874 1.752 RESID 52 (G): C 178.261 178.261 174.661 3.600 RESID 52 (G): CA 46.450 46.450 46.785 -0.335 RESID 53 (K): HA 4.119 4.119 4.203 -0.084 RESID 53 (K): C 178.526 178.526 176.437 2.089 RESID 53 (K): CA 58.349 58.349 57.688 0.661 RESID 53 (K): CB 32.038 32.038 31.716 0.322 RESID 54 (L): N 117.133 117.133 119.470 -2.337 RESID 54 (L): HA 4.309 4.309 4.435 -0.126 RESID 54 (L): C 178.832 178.832 176.820 2.012 RESID 54 (L): CA 54.958 54.958 54.895 0.063 RESID 54 (L): CB 41.155 41.155 44.703 -3.548 RESID 55 (G): N 106.946 106.946 106.888 0.058 RESID 55 (G): C 172.511 172.511 172.679 -0.168 RESID 55 (G): CA 44.519 44.519 44.977 -0.458 RESID 56 (Y): N 119.500 119.500 122.783 -3.283 RESID 56 (Y): HA 5.267 5.267 4.828 0.439 RESID 56 (Y): C 177.412 177.412 175.243 2.169 RESID 56 (Y): CA 57.986 57.986 57.868 0.117 RESID 56 (Y): CB 40.838 40.838 40.512 0.326 RESID 57 (S): N 114.460 114.460 117.361 -2.901 RESID 57 (S): HA 5.386 5.386 4.817 0.569 RESID 57 (S): C 171.818 171.818 172.798 -0.980 RESID 57 (S): CA 55.817 55.817 56.660 -0.843 RESID 57 (S): CB 65.566 65.566 66.781 -1.215 RESID 58 (I): N 121.240 121.240 120.769 0.471 RESID 58 (I): HA 5.538 5.538 5.076 0.462 RESID 58 (I): C 176.822 176.822 175.592 1.230 RESID 58 (I): CA 57.040 57.040 59.429 -2.389 RESID 58 (I): CB 39.157 39.157 39.913 -0.756 RESID 59 (T): N 118.505 118.505 118.456 0.049 RESID 59 (T): HA 5.435 5.435 4.883 0.552 RESID 59 (T): C 172.703 172.703 172.712 -0.009 RESID 59 (T): CA 58.889 58.889 60.142 -1.253 RESID 59 (T): CB 71.574 71.574 71.193 0.381 RESID 60 (V): N 111.299 111.299 118.249 -6.950 RESID 60 (V): HA 4.787 4.787 5.003 -0.216 RESID 60 (V): C 173.802 173.802 174.374 -0.572 RESID 60 (V): CA 58.594 58.594 58.374 0.220 RESID 60 (V): CB 36.560 36.560 35.121 1.439 RESID 61 (A): N 125.688 125.688 122.642 3.046 RESID 61 (A): HA 4.678 4.678 4.190 0.488 RESID 61 (A): C 182.244 182.244 179.116 3.128 RESID 61 (A): CA 52.304 52.304 52.733 -0.429 RESID 61 (A): CB 19.742 19.742 19.066 0.676 RESID 62 (E): N 122.612 122.612 123.049 -0.437 RESID 62 (E): HA 3.970 3.970 4.022 -0.052 RESID 62 (E): C 175.922 175.922 177.016 -1.094 RESID 62 (E): CA 62.328 62.328 60.608 1.720 RESID 62 (E): CB 27.421 27.421 28.040 -0.619 RESID 63 (P): HA 4.486 4.486 4.362 0.124 RESID 63 (P): C 178.721 178.721 177.339 1.382 RESID 63 (P): CA 65.517 65.517 64.828 0.689 RESID 63 (P): CB 31.124 31.124 31.453 -0.329 RESID 64 (D): N 115.002 115.002 117.286 -2.284 RESID 64 (D): HA 4.994 4.994 4.752 0.242 RESID 64 (D): C 176.565 176.565 176.606 -0.041 RESID 64 (D): CA 54.701 54.701 54.667 0.034 RESID 64 (D): CB 43.082 43.082 41.077 2.005 RESID 65 (F): N 122.010 122.010 121.840 0.170 RESID 65 (F): HA 3.926 3.926 4.106 -0.180 RESID 65 (F): C 175.918 175.918 176.620 -0.702 RESID 65 (F): CA 63.611 63.611 61.417 2.194 RESID 65 (F): CB 40.354 40.354 39.404 0.950 RESID 66 (T): N 112.195 112.195 113.690 -1.495 RESID 66 (T): HA 3.660 3.660 3.776 -0.116 RESID 66 (T): C 178.106 178.106 175.964 2.142 RESID 66 (T): CA 66.742 66.742 65.406 1.336 RESID 66 (T): CB 68.412 68.412 68.453 -0.041 RESID 67 (A): N 124.955 124.955 122.809 2.146 RESID 67 (A): HA 4.044 4.044 3.711 0.333 RESID 67 (A): C 180.268 180.268 178.367 1.901 RESID 67 (A): CA 54.618 54.618 54.139 0.479 RESID 67 (A): CB 18.408 18.408 17.961 0.447 RESID 68 (A): N 119.593 119.593 121.881 -2.288 RESID 68 (A): HA 3.966 3.966 3.927 0.039 RESID 68 (A): C 181.033 181.033 179.387 1.646 RESID 68 (A): CA 55.623 55.623 55.023 0.600 RESID 68 (A): CB 19.802 19.802 17.887 1.915 RESID 69 (V): N 115.582 115.582 117.573 -1.991 RESID 69 (V): HA 3.257 3.257 3.372 -0.115 RESID 69 (V): C 179.000 179.000 177.643 1.357 RESID 69 (V): CA 66.077 66.077 66.352 -0.275 RESID 69 (V): CB 31.684 31.684 31.418 0.266 RESID 70 (Y): N 118.722 118.722 120.776 -2.054 RESID 70 (Y): HA 3.805 3.805 3.936 -0.131 RESID 70 (Y): C 180.084 180.084 177.344 2.740 RESID 70 (Y): CA 61.459 61.459 61.602 -0.143 RESID 70 (Y): CB 37.712 37.712 37.745 -0.033 RESID 71 (W): N 117.180 117.180 118.002 -0.822 RESID 71 (W): HA 4.482 4.482 4.448 0.034 RESID 71 (W): C 180.643 180.643 179.043 1.600 RESID 71 (W): CA 58.833 58.833 58.573 0.260 RESID 71 (W): CB 30.133 30.133 29.643 0.490 RESID 72 (I): N 113.422 113.422 117.835 -4.413 RESID 72 (I): HA 4.452 4.452 3.890 0.562 RESID 72 (I): C 178.490 178.490 178.260 0.230 RESID 72 (I): CA 61.563 61.563 62.509 -0.946 RESID 72 (I): CB 37.491 37.491 36.768 0.723 RESID 73 (K): N 120.911 120.911 120.037 0.874 RESID 73 (K): HA 4.177 4.177 4.090 0.087 RESID 73 (K): C 179.460 179.460 177.306 2.154 RESID 73 (K): CA 58.310 58.310 58.861 -0.551 RESID 73 (K): CB 32.247 32.247 32.439 -0.192 RESID 74 (T): N 110.017 110.017 112.245 -2.228 RESID 74 (T): HA 4.140 4.140 4.226 -0.086 RESID 74 (T): C 174.574 174.574 174.507 0.067 RESID 74 (T): CA 63.019 63.019 63.785 -0.765 RESID 74 (T): CB 69.394 69.394 69.268 0.126 RESID 75 (Y): N 122.005 122.005 124.168 -2.163 RESID 75 (Y): HA 4.468 4.468 4.295 0.173 RESID 75 (Y): C 174.634 174.634 174.513 0.121 RESID 75 (Y): CA 58.964 58.964 59.224 -0.260 RESID 75 (Y): CB 38.945 38.945 38.441 0.504 N HA C CA CB H RESID 21 (K): -1.578 0.034 0.198 0.398 0.135 ----- RESID 22 (D): -0.649 -0.040 -0.065 1.463 0.434 ----- RESID 23 (L): 1.965 0.251 0.555 -0.248 2.063 ----- RESID 24 (L): -2.283 0.166 -0.010 0.135 4.280 ----- RESID 25 (K): -1.979 0.547 -0.162 -0.361 2.507 ----- RESID 26 (G): -4.691 ----- 2.448 0.975 ----- ----- RESID 27 (L): 0.013 -0.189 4.456 0.205 -0.929 ----- RESID 28 (D): -0.267 0.098 0.042 -0.737 -1.621 ----- RESID 29 (Q): -0.666 -0.926 0.492 1.245 0.464 ----- RESID 30 (E): -0.399 -0.086 3.597 0.118 -0.059 ----- RESID 31 (Q): 2.842 -0.034 2.887 0.191 1.888 ----- RESID 32 (A): -2.072 -0.261 1.460 0.673 -0.850 ----- RESID 33 (N): -1.137 -0.111 3.474 -1.363 -1.295 ----- RESID 34 (E): 2.989 -0.040 1.311 0.483 0.038 ----- RESID 35 (V): 0.085 -0.317 0.933 0.956 -0.513 ----- RESID 36 (I): -1.787 -0.186 3.577 0.183 -1.021 ----- RESID 37 (A): -0.771 0.130 4.734 0.204 -0.170 ----- RESID 38 (V): 2.005 -0.114 2.942 1.222 -0.237 ----- RESID 39 (L): -0.975 -0.117 4.205 1.296 -0.897 ----- RESID 40 (Q): 1.947 -0.054 4.134 0.480 -0.551 ----- RESID 41 (M): 1.630 -0.125 -0.555 -0.010 -0.378 ----- RESID 42 (H): 1.359 -0.077 -3.020 -1.740 -2.292 ----- RESID 43 (N): -1.547 -0.042 -1.380 0.329 -0.188 ----- RESID 44 (I): -0.051 -0.061 -0.546 -0.071 0.486 ----- RESID 45 (E): 0.587 -0.112 -0.686 -0.872 -0.345 ----- RESID 46 (A): -0.808 0.105 -0.824 -0.234 2.327 ----- RESID 47 (N): -3.552 -0.039 -1.491 -0.153 -1.049 ----- RESID 48 (K): 0.298 0.347 -1.189 -0.948 1.258 ----- RESID 49 (I): 6.658 -0.199 1.442 -0.281 0.848 ----- RESID 50 (D): -0.317 -1.631 1.660 0.554 -1.272 ----- RESID 51 (S): 3.056 -0.017 1.872 0.085 -2.152 ----- RESID 52 (G): 1.752 ----- 3.600 -0.335 ----- ----- RESID 53 (K): ----- -0.084 2.089 0.661 0.322 ----- RESID 54 (L): -2.337 -0.126 2.012 0.063 -3.548 ----- RESID 55 (G): 0.058 ----- -0.168 -0.458 ----- ----- RESID 56 (Y): -3.283 0.439 2.169 0.117 0.326 ----- RESID 57 (S): -2.901 0.569 -0.980 -0.843 -1.215 ----- RESID 58 (I): 0.471 0.462 1.230 -2.389 -0.756 ----- RESID 59 (T): 0.049 0.552 -0.009 -1.253 0.381 ----- RESID 60 (V): -6.950 -0.216 -0.572 0.220 1.439 ----- RESID 61 (A): 3.046 0.488 3.128 -0.429 0.676 ----- RESID 62 (E): -0.437 -0.052 -1.094 1.720 -0.619 ----- RESID 63 (P): ----- 0.124 1.382 0.689 -0.329 ----- RESID 64 (D): -2.284 0.242 -0.041 0.034 2.005 ----- RESID 65 (F): 0.170 -0.180 -0.702 2.194 0.950 ----- RESID 66 (T): -1.495 -0.116 2.142 1.336 -0.041 ----- RESID 67 (A): 2.146 0.333 1.901 0.479 0.447 ----- RESID 68 (A): -2.288 0.039 1.646 0.600 1.915 ----- RESID 69 (V): -1.991 -0.115 1.357 -0.275 0.266 ----- RESID 70 (Y): -2.054 -0.131 2.740 -0.143 -0.033 ----- RESID 71 (W): -0.822 0.034 1.600 0.260 0.490 ----- RESID 72 (I): -4.413 0.562 0.230 -0.946 0.723 ----- RESID 73 (K): 0.874 0.087 2.154 -0.551 -0.192 ----- RESID 74 (T): -2.228 -0.086 0.067 -0.765 0.126 ----- RESID 75 (Y): -2.163 0.173 0.121 -0.260 0.504 ----- DATA CS_STAT_INFO N RMS: 2.317 ppm Count: 54 Average Difference: 0.505 +/- 2.282 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 56 Average Difference: -0.017 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 2.061 ppm Count: 56 Average Difference: -1.122 +/- 1.745 ppm DATA CS_STAT_INFO CA RMS: 0.840 ppm Count: 56 Average Difference: -0.070 +/- 0.844 ppm DATA CS_STAT_INFO CB RMS: 1.334 ppm Count: 53 Average Difference: -0.129 +/- 1.341 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 20 (D): N 121.855 121.855 120.100 1.755 RESID 20 (D): HA 4.824 4.824 4.385 0.439 RESID 20 (D): C 176.378 176.378 174.904 1.474 RESID 20 (D): CA 54.063 54.063 55.156 -1.093 RESID 20 (D): CB 41.753 41.753 40.592 1.161 RESID 21 (K): N 121.556 121.556 122.876 -1.320 RESID 21 (K): HA 4.493 4.493 4.396 0.097 RESID 21 (K): C 175.887 175.887 175.160 0.727 RESID 21 (K): CA 54.395 54.395 54.237 0.158 RESID 21 (K): CB 35.006 35.006 33.902 1.104 RESID 22 (D): N 123.097 123.097 124.842 -1.745 RESID 22 (D): HA 4.558 4.558 4.454 0.104 RESID 22 (D): C 175.402 175.402 176.211 -0.809 RESID 22 (D): CA 55.514 55.514 55.053 0.461 RESID 22 (D): CB 40.854 40.854 41.171 -0.317 RESID 23 (L): N 126.265 126.265 127.606 -1.341 RESID 23 (L): HA 4.680 4.680 4.672 0.008 RESID 23 (L): C 176.338 176.338 175.768 0.570 RESID 23 (L): CA 56.204 56.204 56.050 0.154 RESID 23 (L): CB 45.211 45.211 43.433 1.778 RESID 24 (L): N 114.484 114.484 116.556 -2.072 RESID 24 (L): HA 4.789 4.789 4.540 0.249 RESID 24 (L): C 174.976 174.976 175.254 -0.278 RESID 24 (L): CA 53.674 53.674 54.423 -0.749 RESID 24 (L): CB 49.345 49.345 43.673 5.672 RESID 25 (K): N 118.529 118.529 119.950 -1.421 RESID 25 (K): HA 4.994 4.994 4.482 0.512 RESID 25 (K): C 176.242 176.242 176.233 0.009 RESID 25 (K): CA 55.210 55.210 55.126 0.084 RESID 25 (K): CB 35.992 35.992 33.714 2.278 RESID 26 (G): N 107.756 107.756 112.892 -5.136 RESID 26 (G): C 176.034 176.034 173.940 2.094 RESID 26 (G): CA 46.394 46.394 45.947 0.447 RESID 27 (L): N 120.147 120.147 120.413 -0.266 RESID 27 (L): HA 4.601 4.601 4.818 -0.217 RESID 27 (L): C 179.874 179.874 175.095 4.779 RESID 27 (L): CA 54.325 54.325 53.596 0.729 RESID 27 (L): CB 43.622 43.622 45.672 -2.050 RESID 28 (D): N 119.966 119.966 122.319 -2.353 RESID 28 (D): HA 5.096 5.096 4.861 0.235 RESID 28 (D): C 177.406 177.406 176.831 0.575 RESID 28 (D): CA 52.835 52.835 54.507 -1.672 RESID 28 (D): CB 41.180 41.180 42.741 -1.561 RESID 29 (Q): N 118.219 118.219 119.904 -1.685 RESID 29 (Q): HA 2.969 2.969 3.878 -0.909 RESID 29 (Q): C 178.379 178.379 177.178 1.201 RESID 29 (Q): CA 59.978 59.978 59.726 0.252 RESID 29 (Q): CB 28.897 28.897 28.217 0.680 RESID 30 (E): N 118.429 118.429 117.802 0.627 RESID 30 (E): HA 3.986 3.986 3.989 -0.003 RESID 30 (E): C 182.812 182.812 178.789 4.023 RESID 30 (E): CA 59.730 59.730 59.162 0.568 RESID 30 (E): CB 28.936 28.936 28.486 0.450 RESID 31 (Q): N 120.672 120.672 118.971 1.701 RESID 31 (Q): HA 4.068 4.068 4.238 -0.170 RESID 31 (Q): C 180.864 180.864 178.167 2.697 RESID 31 (Q): CA 58.612 58.612 58.254 0.358 RESID 31 (Q): CB 29.844 29.844 28.064 1.780 RESID 32 (A): N 120.200 120.200 122.895 -2.695 RESID 32 (A): HA 3.771 3.771 3.956 -0.185 RESID 32 (A): C 180.339 180.339 179.043 1.296 RESID 32 (A): CA 55.122 55.122 55.024 0.098 RESID 32 (A): CB 17.289 17.289 18.370 -1.081 RESID 33 (N): N 115.507 115.507 116.288 -0.781 RESID 33 (N): HA 4.292 4.292 4.321 -0.029 RESID 33 (N): C 180.713 180.713 177.272 3.441 RESID 33 (N): CA 55.479 55.479 56.728 -1.249 RESID 33 (N): CB 37.104 37.104 38.431 -1.327 RESID 34 (E): N 122.826 122.826 118.658 4.168 RESID 34 (E): HA 4.083 4.083 4.095 -0.012 RESID 34 (E): C 180.367 180.367 178.740 1.627 RESID 34 (E): CA 59.486 59.486 58.824 0.662 RESID 34 (E): CB 29.370 29.370 29.319 0.051 RESID 35 (V): N 119.909 119.909 120.291 -0.382 RESID 35 (V): HA 3.373 3.373 3.334 0.039 RESID 35 (V): C 179.502 179.502 177.830 1.672 RESID 35 (V): CA 66.809 66.809 66.108 0.701 RESID 35 (V): CB 31.000 31.000 31.786 -0.786 RESID 36 (I): N 118.626 118.626 120.017 -1.391 RESID 36 (I): HA 3.514 3.514 3.646 -0.132 RESID 36 (I): C 180.436 180.436 176.845 3.591 RESID 36 (I): CA 64.355 64.355 63.960 0.395 RESID 36 (I): CB 36.534 36.534 37.714 -1.180 RESID 37 (A): N 122.361 122.361 122.988 -0.627 RESID 37 (A): HA 4.145 4.145 3.979 0.166 RESID 37 (A): C 183.902 183.902 179.205 4.697 RESID 37 (A): CA 55.433 55.433 55.379 0.054 RESID 37 (A): CB 17.807 17.807 17.893 -0.086 RESID 38 (V): N 120.987 120.987 118.494 2.493 RESID 38 (V): HA 3.630 3.630 3.707 -0.077 RESID 38 (V): C 180.529 180.529 177.513 3.016 RESID 38 (V): CA 66.453 66.453 65.046 1.407 RESID 38 (V): CB 31.763 31.763 32.093 -0.330 RESID 39 (L): N 119.408 119.408 120.330 -0.922 RESID 39 (L): HA 3.929 3.929 4.059 -0.130 RESID 39 (L): C 183.063 183.063 179.039 4.024 RESID 39 (L): CA 58.544 58.544 57.566 0.979 RESID 39 (L): CB 39.409 39.409 40.674 -1.265 RESID 40 (Q): N 121.514 121.514 119.003 2.511 RESID 40 (Q): HA 3.928 3.928 4.076 -0.148 RESID 40 (Q): C 183.366 183.366 179.190 4.176 RESID 40 (Q): CA 59.324 59.324 58.393 0.931 RESID 40 (Q): CB 28.254 28.254 28.643 -0.389 RESID 41 (M): N 119.672 119.672 119.480 0.192 RESID 41 (M): HA 4.032 4.032 4.134 -0.102 RESID 41 (M): C 177.125 177.125 176.911 0.214 RESID 41 (M): CA 57.763 57.763 57.450 0.313 RESID 41 (M): CB 31.579 31.579 32.555 -0.976 RESID 42 (H): N 115.329 115.329 113.751 1.578 RESID 42 (H): HA 4.371 4.371 4.542 -0.171 RESID 42 (H): C 171.216 171.216 174.292 -3.076 RESID 42 (H): CA 54.601 54.601 55.880 -1.279 RESID 42 (H): CB 27.399 27.399 29.290 -1.891 RESID 43 (N): N 112.995 112.995 115.964 -2.969 RESID 43 (N): HA 4.293 4.293 4.359 -0.066 RESID 43 (N): C 173.011 173.011 174.503 -1.492 RESID 43 (N): CA 54.571 54.571 54.130 0.441 RESID 43 (N): CB 36.981 36.981 37.458 -0.477 RESID 44 (I): N 120.077 120.077 120.112 -0.035 RESID 44 (I): HA 4.225 4.225 4.302 -0.077 RESID 44 (I): C 174.630 174.630 175.310 -0.680 RESID 44 (I): CA 60.469 60.469 61.042 -0.573 RESID 44 (I): CB 39.933 39.933 39.639 0.294 RESID 45 (E): N 129.083 129.083 127.265 1.818 RESID 45 (E): HA 4.144 4.144 4.300 -0.156 RESID 45 (E): C 174.368 174.368 175.219 -0.851 RESID 45 (E): CA 56.121 56.121 56.149 -0.028 RESID 45 (E): CB 29.979 29.979 28.440 1.539 RESID 46 (A): N 127.014 127.014 128.572 -1.558 RESID 46 (A): HA 5.087 5.087 4.814 0.273 RESID 46 (A): C 175.515 175.515 176.912 -1.397 RESID 46 (A): CA 50.426 50.426 50.807 -0.381 RESID 46 (A): CB 23.581 23.581 20.663 2.918 RESID 47 (N): N 117.293 117.293 121.606 -4.313 RESID 47 (N): HA 5.059 5.059 5.026 0.033 RESID 47 (N): C 172.618 172.618 173.463 -0.845 RESID 47 (N): CA 51.733 51.733 52.393 -0.660 RESID 47 (N): CB 41.163 41.163 42.416 -1.253 RESID 48 (K): N 121.209 121.209 122.772 -1.563 RESID 48 (K): HA 5.302 5.302 4.694 0.609 RESID 48 (K): C 175.186 175.186 176.271 -1.085 RESID 48 (K): CA 54.377 54.377 55.733 -1.356 RESID 48 (K): CB 34.817 34.817 33.994 0.823 RESID 49 (I): N 127.508 127.508 122.557 4.951 RESID 49 (I): HA 4.335 4.335 4.539 -0.204 RESID 49 (I): C 175.247 175.247 174.063 1.184 RESID 49 (I): CA 59.683 59.683 60.172 -0.490 RESID 49 (I): CB 39.941 39.941 40.481 -0.540 RESID 50 (D): N 127.775 127.775 127.260 0.515 RESID 50 (D): HA 3.854 3.854 5.338 -1.484 RESID 50 (D): C 177.327 177.327 175.329 1.998 RESID 50 (D): CA 53.639 53.639 53.150 0.489 RESID 50 (D): CB 40.857 40.857 42.510 -1.653 RESID 51 (S): N 123.948 123.948 120.144 3.804 RESID 51 (S): HA 4.660 4.660 4.684 -0.024 RESID 51 (S): C 177.258 177.258 175.249 2.009 RESID 51 (S): CA 57.111 57.111 57.346 -0.235 RESID 51 (S): CB 63.271 63.271 65.439 -2.168 RESID 52 (G): N 112.626 112.626 110.564 2.062 RESID 52 (G): C 178.261 178.261 174.768 3.493 RESID 52 (G): CA 46.450 46.450 46.607 -0.157 RESID 53 (K): HA 4.119 4.119 4.216 -0.097 RESID 53 (K): C 178.526 178.526 177.397 1.129 RESID 53 (K): CA 58.349 58.349 57.561 0.788 RESID 53 (K): CB 32.038 32.038 32.075 -0.037 RESID 54 (L): N 117.133 117.133 118.124 -0.991 RESID 54 (L): HA 4.309 4.309 4.502 -0.193 RESID 54 (L): C 178.832 178.832 177.120 1.712 RESID 54 (L): CA 54.958 54.958 55.125 -0.167 RESID 54 (L): CB 41.155 41.155 43.096 -1.941 RESID 55 (G): N 106.946 106.946 107.495 -0.549 RESID 55 (G): C 172.511 172.511 173.068 -0.557 RESID 55 (G): CA 44.519 44.519 45.615 -1.097 RESID 56 (Y): N 119.500 119.500 123.084 -3.584 RESID 56 (Y): HA 5.267 5.267 4.975 0.292 RESID 56 (Y): C 177.412 177.412 174.670 2.742 RESID 56 (Y): CA 57.986 57.986 57.977 0.009 RESID 56 (Y): CB 40.838 40.838 40.472 0.366 RESID 57 (S): N 114.460 114.460 115.769 -1.309 RESID 57 (S): HA 5.386 5.386 4.886 0.500 RESID 57 (S): C 171.818 171.818 172.612 -0.794 RESID 57 (S): CA 55.817 55.817 56.665 -0.848 RESID 57 (S): CB 65.566 65.566 66.876 -1.310 RESID 58 (I): N 121.240 121.240 120.225 1.015 RESID 58 (I): HA 5.538 5.538 4.882 0.656 RESID 58 (I): C 176.822 176.822 175.774 1.048 RESID 58 (I): CA 57.040 57.040 59.155 -2.115 RESID 58 (I): CB 39.157 39.157 39.249 -0.092 RESID 59 (T): N 118.505 118.505 120.318 -1.813 RESID 59 (T): HA 5.435 5.435 4.791 0.644 RESID 59 (T): C 172.703 172.703 173.089 -0.386 RESID 59 (T): CA 58.889 58.889 59.855 -0.966 RESID 59 (T): CB 71.574 71.574 71.230 0.344 RESID 60 (V): N 111.299 111.299 121.842 -10.543 RESID 60 (V): HA 4.787 4.787 5.527 -0.740 RESID 60 (V): C 173.802 173.802 175.401 -1.599 RESID 60 (V): CA 58.594 58.594 58.647 -0.053 RESID 60 (V): CB 36.560 36.560 35.125 1.435 RESID 61 (A): N 125.688 125.688 121.762 3.926 RESID 61 (A): HA 4.678 4.678 4.125 0.553 RESID 61 (A): C 182.244 182.244 179.107 3.137 RESID 61 (A): CA 52.304 52.304 52.942 -0.638 RESID 61 (A): CB 19.742 19.742 19.271 0.471 RESID 62 (E): N 122.612 122.612 121.982 0.630 RESID 62 (E): HA 3.970 3.970 4.058 -0.088 RESID 62 (E): C 175.922 175.922 176.152 -0.230 RESID 62 (E): CA 62.328 62.328 60.777 1.551 RESID 62 (E): CB 27.421 27.421 28.229 -0.808 RESID 63 (P): HA 4.486 4.486 4.594 -0.108 RESID 63 (P): C 178.721 178.721 176.984 1.737 RESID 63 (P): CA 65.517 65.517 63.250 2.267 RESID 63 (P): CB 31.124 31.124 31.571 -0.447 RESID 64 (D): N 115.002 115.002 119.153 -4.151 RESID 64 (D): HA 4.994 4.994 4.761 0.233 RESID 64 (D): C 176.565 176.565 176.648 -0.083 RESID 64 (D): CA 54.701 54.701 53.652 1.049 RESID 64 (D): CB 43.082 43.082 40.932 2.150 RESID 65 (F): N 122.010 122.010 121.642 0.368 RESID 65 (F): HA 3.926 3.926 4.251 -0.325 RESID 65 (F): C 175.918 175.918 176.417 -0.499 RESID 65 (F): CA 63.611 63.611 60.828 2.783 RESID 65 (F): CB 40.354 40.354 39.052 1.302 RESID 66 (T): N 112.195 112.195 114.502 -2.307 RESID 66 (T): HA 3.660 3.660 3.754 -0.094 RESID 66 (T): C 178.106 178.106 175.947 2.159 RESID 66 (T): CA 66.742 66.742 65.831 0.911 RESID 66 (T): CB 68.412 68.412 68.562 -0.150 RESID 67 (A): N 124.955 124.955 122.464 2.491 RESID 67 (A): HA 4.044 4.044 3.760 0.284 RESID 67 (A): C 180.268 180.268 178.497 1.771 RESID 67 (A): CA 54.618 54.618 54.274 0.344 RESID 67 (A): CB 18.408 18.408 17.993 0.415 RESID 68 (A): N 119.593 119.593 122.106 -2.513 RESID 68 (A): HA 3.966 3.966 3.941 0.025 RESID 68 (A): C 181.033 181.033 179.409 1.624 RESID 68 (A): CA 55.623 55.623 55.097 0.526 RESID 68 (A): CB 19.802 19.802 17.871 1.931 RESID 69 (V): N 115.582 115.582 117.927 -2.345 RESID 69 (V): HA 3.257 3.257 3.393 -0.136 RESID 69 (V): C 179.000 179.000 177.641 1.359 RESID 69 (V): CA 66.077 66.077 66.328 -0.251 RESID 69 (V): CB 31.684 31.684 31.345 0.339 RESID 70 (Y): N 118.722 118.722 120.781 -2.059 RESID 70 (Y): HA 3.805 3.805 4.006 -0.201 RESID 70 (Y): C 180.084 180.084 177.180 2.904 RESID 70 (Y): CA 61.459 61.459 60.914 0.545 RESID 70 (Y): CB 37.712 37.712 37.889 -0.177 RESID 71 (W): N 117.180 117.180 118.596 -1.416 RESID 71 (W): HA 4.482 4.482 4.187 0.295 RESID 71 (W): C 180.643 180.643 178.825 1.818 RESID 71 (W): CA 58.833 58.833 58.528 0.305 RESID 71 (W): CB 30.133 30.133 29.681 0.452 RESID 72 (I): N 113.422 113.422 119.122 -5.700 RESID 72 (I): HA 4.452 4.452 3.728 0.724 RESID 72 (I): C 178.490 178.490 177.915 0.575 RESID 72 (I): CA 61.563 61.563 62.820 -1.257 RESID 72 (I): CB 37.491 37.491 36.772 0.720 RESID 73 (K): N 120.911 120.911 120.863 0.048 RESID 73 (K): HA 4.177 4.177 4.090 0.087 RESID 73 (K): C 179.460 179.460 177.593 1.867 RESID 73 (K): CA 58.310 58.310 59.246 -0.936 RESID 73 (K): CB 32.247 32.247 32.316 -0.069 RESID 74 (T): N 110.017 110.017 113.300 -3.283 RESID 74 (T): HA 4.140 4.140 4.167 -0.027 RESID 74 (T): C 174.574 174.574 174.774 -0.200 RESID 74 (T): CA 63.019 63.019 63.593 -0.573 RESID 74 (T): CB 69.394 69.394 69.022 0.372 RESID 75 (Y): N 122.005 122.005 122.378 -0.373 RESID 75 (Y): HA 4.468 4.468 4.434 0.034 RESID 75 (Y): C 174.634 174.634 175.612 -0.978 RESID 75 (Y): CA 58.964 58.964 59.381 -0.417 RESID 75 (Y): CB 38.945 38.945 39.336 -0.390 N HA C CA CB H RESID 21 (K): -1.320 0.097 0.727 0.158 1.104 ----- RESID 22 (D): -1.745 0.104 -0.809 0.461 -0.317 ----- RESID 23 (L): -1.341 0.008 0.570 0.154 1.778 ----- RESID 24 (L): -2.072 0.249 -0.278 -0.749 5.672 ----- RESID 25 (K): -1.421 0.512 0.009 0.084 2.278 ----- RESID 26 (G): -5.136 ----- 2.094 0.447 ----- ----- RESID 27 (L): -0.266 -0.217 4.779 0.729 -2.050 ----- RESID 28 (D): -2.353 0.235 0.575 -1.672 -1.561 ----- RESID 29 (Q): -1.685 -0.909 1.201 0.252 0.680 ----- RESID 30 (E): 0.627 -0.003 4.023 0.568 0.450 ----- RESID 31 (Q): 1.701 -0.170 2.697 0.358 1.780 ----- RESID 32 (A): -2.695 -0.185 1.296 0.098 -1.081 ----- RESID 33 (N): -0.781 -0.029 3.441 -1.249 -1.327 ----- RESID 34 (E): 4.168 -0.012 1.627 0.662 0.051 ----- RESID 35 (V): -0.382 0.039 1.672 0.701 -0.786 ----- RESID 36 (I): -1.391 -0.132 3.591 0.395 -1.180 ----- RESID 37 (A): -0.627 0.166 4.697 0.054 -0.086 ----- RESID 38 (V): 2.493 -0.077 3.016 1.407 -0.330 ----- RESID 39 (L): -0.922 -0.130 4.024 0.979 -1.265 ----- RESID 40 (Q): 2.511 -0.148 4.176 0.931 -0.389 ----- RESID 41 (M): 0.192 -0.102 0.214 0.313 -0.976 ----- RESID 42 (H): 1.578 -0.171 -3.076 -1.279 -1.891 ----- RESID 43 (N): -2.969 -0.066 -1.492 0.441 -0.477 ----- RESID 44 (I): -0.035 -0.077 -0.680 -0.573 0.294 ----- RESID 45 (E): 1.818 -0.156 -0.851 -0.028 1.539 ----- RESID 46 (A): -1.558 0.273 -1.397 -0.381 2.918 ----- RESID 47 (N): -4.313 0.033 -0.845 -0.660 -1.253 ----- RESID 48 (K): -1.563 0.609 -1.085 -1.356 0.823 ----- RESID 49 (I): 4.951 -0.204 1.184 -0.490 -0.540 ----- RESID 50 (D): 0.515 -1.484 1.998 0.489 -1.653 ----- RESID 51 (S): 3.804 -0.024 2.009 -0.235 -2.168 ----- RESID 52 (G): 2.062 ----- 3.493 -0.157 ----- ----- RESID 53 (K): ----- -0.097 1.129 0.788 -0.037 ----- RESID 54 (L): -0.991 -0.193 1.712 -0.167 -1.941 ----- RESID 55 (G): -0.549 ----- -0.557 -1.097 ----- ----- RESID 56 (Y): -3.584 0.292 2.742 0.009 0.366 ----- RESID 57 (S): -1.309 0.500 -0.794 -0.848 -1.310 ----- RESID 58 (I): 1.015 0.656 1.048 -2.115 -0.092 ----- RESID 59 (T): -1.813 0.644 -0.386 -0.966 0.344 ----- RESID 60 (V): -10.543 -0.740 -1.599 -0.053 1.435 ----- RESID 61 (A): 3.926 0.553 3.137 -0.638 0.471 ----- RESID 62 (E): 0.630 -0.088 -0.230 1.551 -0.808 ----- RESID 63 (P): ----- -0.108 1.737 2.267 -0.447 ----- RESID 64 (D): -4.151 0.233 -0.083 1.049 2.150 ----- RESID 65 (F): 0.368 -0.325 -0.499 2.783 1.302 ----- RESID 66 (T): -2.307 -0.094 2.159 0.911 -0.150 ----- RESID 67 (A): 2.491 0.284 1.771 0.344 0.415 ----- RESID 68 (A): -2.513 0.025 1.624 0.526 1.931 ----- RESID 69 (V): -2.345 -0.136 1.359 -0.251 0.339 ----- RESID 70 (Y): -2.059 -0.201 2.904 0.545 -0.177 ----- RESID 71 (W): -1.416 0.295 1.818 0.305 0.452 ----- RESID 72 (I): -5.700 0.724 0.575 -1.257 0.720 ----- RESID 73 (K): 0.048 0.087 1.867 -0.936 -0.069 ----- RESID 74 (T): -3.283 -0.027 -0.200 -0.573 0.372 ----- RESID 75 (Y): -0.373 0.034 -0.978 -0.417 -0.390 ----- DATA CS_STAT_INFO N RMS: 2.770 ppm Count: 54 Average Difference: 0.757 +/- 2.690 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 56 Average Difference: -0.031 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 2.112 ppm Count: 56 Average Difference: -1.149 +/- 1.788 ppm DATA CS_STAT_INFO CA RMS: 0.918 ppm Count: 56 Average Difference: -0.027 +/- 0.926 ppm DATA CS_STAT_INFO CB RMS: 1.417 ppm Count: 53 Average Difference: -0.115 +/- 1.426 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 20 (D): N 121.855 121.855 122.191 -0.336 RESID 20 (D): HA 4.824 4.824 5.215 -0.391 RESID 20 (D): C 176.378 176.378 175.407 0.971 RESID 20 (D): CA 54.063 54.063 53.725 0.338 RESID 20 (D): CB 41.753 41.753 42.075 -0.322 RESID 21 (K): N 121.556 121.556 123.403 -1.847 RESID 21 (K): HA 4.493 4.493 4.469 0.024 RESID 21 (K): C 175.887 175.887 175.091 0.796 RESID 21 (K): CA 54.395 54.395 53.133 1.262 RESID 21 (K): CB 35.006 35.006 35.284 -0.278 RESID 22 (D): N 123.097 123.097 121.992 1.105 RESID 22 (D): HA 4.558 4.558 4.570 -0.012 RESID 22 (D): C 175.402 175.402 175.519 -0.117 RESID 22 (D): CA 55.514 55.514 54.055 1.459 RESID 22 (D): CB 40.854 40.854 39.862 0.992 RESID 23 (L): N 126.265 126.265 124.855 1.410 RESID 23 (L): HA 4.680 4.680 4.611 0.069 RESID 23 (L): C 176.338 176.338 175.831 0.507 RESID 23 (L): CA 56.204 56.204 56.108 0.096 RESID 23 (L): CB 45.211 45.211 43.442 1.769 RESID 24 (L): N 114.484 114.484 118.547 -4.063 RESID 24 (L): HA 4.789 4.789 4.537 0.252 RESID 24 (L): C 174.976 174.976 175.493 -0.517 RESID 24 (L): CA 53.674 53.674 53.633 0.041 RESID 24 (L): CB 49.345 49.345 44.620 4.725 RESID 25 (K): N 118.529 118.529 121.748 -3.219 RESID 25 (K): HA 4.994 4.994 4.468 0.526 RESID 25 (K): C 176.242 176.242 176.721 -0.479 RESID 25 (K): CA 55.210 55.210 55.784 -0.574 RESID 25 (K): CB 35.992 35.992 33.073 2.919 RESID 26 (G): N 107.756 107.756 112.495 -4.739 RESID 26 (G): C 176.034 176.034 173.777 2.257 RESID 26 (G): CA 46.394 46.394 45.738 0.656 RESID 27 (L): N 120.147 120.147 120.076 0.071 RESID 27 (L): HA 4.601 4.601 4.744 -0.143 RESID 27 (L): C 179.874 179.874 175.106 4.768 RESID 27 (L): CA 54.325 54.325 53.636 0.689 RESID 27 (L): CB 43.622 43.622 46.198 -2.576 RESID 28 (D): N 119.966 119.966 122.306 -2.340 RESID 28 (D): HA 5.096 5.096 4.951 0.145 RESID 28 (D): C 177.406 177.406 176.177 1.229 RESID 28 (D): CA 52.835 52.835 52.714 0.121 RESID 28 (D): CB 41.180 41.180 43.832 -2.652 RESID 29 (Q): N 118.219 118.219 121.991 -3.772 RESID 29 (Q): HA 2.969 2.969 4.047 -1.078 RESID 29 (Q): C 178.379 178.379 177.486 0.893 RESID 29 (Q): CA 59.978 59.978 58.926 1.052 RESID 29 (Q): CB 28.897 28.897 28.824 0.073 RESID 30 (E): N 118.429 118.429 117.776 0.653 RESID 30 (E): HA 3.986 3.986 4.036 -0.050 RESID 30 (E): C 182.812 182.812 179.222 3.590 RESID 30 (E): CA 59.730 59.730 58.876 0.854 RESID 30 (E): CB 28.936 28.936 29.045 -0.109 RESID 31 (Q): N 120.672 120.672 118.628 2.044 RESID 31 (Q): HA 4.068 4.068 4.292 -0.224 RESID 31 (Q): C 180.864 180.864 177.963 2.901 RESID 31 (Q): CA 58.612 58.612 57.268 1.344 RESID 31 (Q): CB 29.844 29.844 29.097 0.747 RESID 32 (A): N 120.200 120.200 122.795 -2.595 RESID 32 (A): HA 3.771 3.771 4.039 -0.268 RESID 32 (A): C 180.339 180.339 178.337 2.002 RESID 32 (A): CA 55.122 55.122 54.503 0.619 RESID 32 (A): CB 17.289 17.289 18.286 -0.997 RESID 33 (N): N 115.507 115.507 116.153 -0.646 RESID 33 (N): HA 4.292 4.292 4.374 -0.082 RESID 33 (N): C 180.713 180.713 177.657 3.056 RESID 33 (N): CA 55.479 55.479 56.505 -1.026 RESID 33 (N): CB 37.104 37.104 38.532 -1.428 RESID 34 (E): N 122.826 122.826 118.322 4.504 RESID 34 (E): HA 4.083 4.083 4.172 -0.089 RESID 34 (E): C 180.367 180.367 178.632 1.735 RESID 34 (E): CA 59.486 59.486 58.734 0.752 RESID 34 (E): CB 29.370 29.370 29.497 -0.126 RESID 35 (V): N 119.909 119.909 120.354 -0.445 RESID 35 (V): HA 3.373 3.373 3.555 -0.182 RESID 35 (V): C 179.502 179.502 178.271 1.231 RESID 35 (V): CA 66.809 66.809 65.485 1.324 RESID 35 (V): CB 31.000 31.000 31.737 -0.737 RESID 36 (I): N 118.626 118.626 120.346 -1.720 RESID 36 (I): HA 3.514 3.514 3.650 -0.136 RESID 36 (I): C 180.436 180.436 176.471 3.965 RESID 36 (I): CA 64.355 64.355 64.102 0.253 RESID 36 (I): CB 36.534 36.534 37.712 -1.179 RESID 37 (A): N 122.361 122.361 122.160 0.201 RESID 37 (A): HA 4.145 4.145 3.989 0.156 RESID 37 (A): C 183.902 183.902 179.089 4.813 RESID 37 (A): CA 55.433 55.433 55.209 0.224 RESID 37 (A): CB 17.807 17.807 18.036 -0.229 RESID 38 (V): N 120.987 120.987 118.648 2.339 RESID 38 (V): HA 3.630 3.630 3.817 -0.187 RESID 38 (V): C 180.529 180.529 177.255 3.274 RESID 38 (V): CA 66.453 66.453 65.083 1.370 RESID 38 (V): CB 31.763 31.763 31.757 0.006 RESID 39 (L): N 119.408 119.408 119.969 -0.561 RESID 39 (L): HA 3.929 3.929 4.061 -0.132 RESID 39 (L): C 183.063 183.063 179.103 3.960 RESID 39 (L): CA 58.544 58.544 57.595 0.949 RESID 39 (L): CB 39.409 39.409 40.514 -1.105 RESID 40 (Q): N 121.514 121.514 119.168 2.346 RESID 40 (Q): HA 3.928 3.928 4.042 -0.114 RESID 40 (Q): C 183.366 183.366 179.238 4.128 RESID 40 (Q): CA 59.324 59.324 58.747 0.577 RESID 40 (Q): CB 28.254 28.254 28.745 -0.491 RESID 41 (M): N 119.672 119.672 118.830 0.842 RESID 41 (M): HA 4.032 4.032 4.213 -0.181 RESID 41 (M): C 177.125 177.125 177.259 -0.134 RESID 41 (M): CA 57.763 57.763 57.947 -0.184 RESID 41 (M): CB 31.579 31.579 32.320 -0.741 RESID 42 (H): N 115.329 115.329 113.888 1.441 RESID 42 (H): HA 4.371 4.371 4.449 -0.078 RESID 42 (H): C 171.216 171.216 174.949 -3.733 RESID 42 (H): CA 54.601 54.601 56.487 -1.886 RESID 42 (H): CB 27.399 27.399 29.856 -2.457 RESID 43 (N): N 112.995 112.995 115.072 -2.077 RESID 43 (N): HA 4.293 4.293 4.441 -0.148 RESID 43 (N): C 173.011 173.011 174.283 -1.272 RESID 43 (N): CA 54.571 54.571 54.469 0.102 RESID 43 (N): CB 36.981 36.981 37.018 -0.037 RESID 44 (I): N 120.077 120.077 120.838 -0.761 RESID 44 (I): HA 4.225 4.225 4.359 -0.134 RESID 44 (I): C 174.630 174.630 174.827 -0.197 RESID 44 (I): CA 60.469 60.469 60.341 0.128 RESID 44 (I): CB 39.933 39.933 39.446 0.487 RESID 45 (E): N 129.083 129.083 129.757 -0.674 RESID 45 (E): HA 4.144 4.144 4.226 -0.082 RESID 45 (E): C 174.368 174.368 174.888 -0.520 RESID 45 (E): CA 56.121 56.121 56.577 -0.456 RESID 45 (E): CB 29.979 29.979 29.918 0.061 RESID 46 (A): N 127.014 127.014 127.697 -0.683 RESID 46 (A): HA 5.087 5.087 4.566 0.521 RESID 46 (A): C 175.515 175.515 176.137 -0.622 RESID 46 (A): CA 50.426 50.426 50.723 -0.297 RESID 46 (A): CB 23.581 23.581 21.290 2.291 RESID 47 (N): N 117.293 117.293 120.884 -3.591 RESID 47 (N): HA 5.059 5.059 5.085 -0.026 RESID 47 (N): C 172.618 172.618 173.568 -0.950 RESID 47 (N): CA 51.733 51.733 51.523 0.210 RESID 47 (N): CB 41.163 41.163 42.820 -1.657 RESID 48 (K): N 121.209 121.209 120.491 0.718 RESID 48 (K): HA 5.302 5.302 5.172 0.130 RESID 48 (K): C 175.186 175.186 177.017 -1.831 RESID 48 (K): CA 54.377 54.377 55.050 -0.673 RESID 48 (K): CB 34.817 34.817 33.281 1.536 RESID 49 (I): N 127.508 127.508 122.625 4.883 RESID 49 (I): HA 4.335 4.335 4.241 0.094 RESID 49 (I): C 175.247 175.247 174.966 0.281 RESID 49 (I): CA 59.683 59.683 60.622 -0.939 RESID 49 (I): CB 39.941 39.941 36.737 3.204 RESID 50 (D): N 127.775 127.775 128.798 -1.023 RESID 50 (D): HA 3.854 3.854 4.297 -0.443 RESID 50 (D): C 177.327 177.327 175.446 1.881 RESID 50 (D): CA 53.639 53.639 54.417 -0.778 RESID 50 (D): CB 40.857 40.857 41.315 -0.458 RESID 51 (S): N 123.948 123.948 121.752 2.196 RESID 51 (S): HA 4.660 4.660 4.646 0.014 RESID 51 (S): C 177.258 177.258 174.823 2.435 RESID 51 (S): CA 57.111 57.111 57.704 -0.593 RESID 51 (S): CB 63.271 63.271 66.134 -2.863 RESID 52 (G): N 112.626 112.626 113.823 -1.197 RESID 52 (G): C 178.261 178.261 175.430 2.831 RESID 52 (G): CA 46.450 46.450 47.196 -0.746 RESID 53 (K): HA 4.119 4.119 4.308 -0.189 RESID 53 (K): C 178.526 178.526 176.259 2.267 RESID 53 (K): CA 58.349 58.349 56.405 1.944 RESID 53 (K): CB 32.038 32.038 31.897 0.141 RESID 54 (L): N 117.133 117.133 117.298 -0.165 RESID 54 (L): HA 4.309 4.309 4.482 -0.173 RESID 54 (L): C 178.832 178.832 176.423 2.409 RESID 54 (L): CA 54.958 54.958 54.740 0.218 RESID 54 (L): CB 41.155 41.155 43.939 -2.784 RESID 55 (G): N 106.946 106.946 106.008 0.938 RESID 55 (G): C 172.511 172.511 172.154 0.357 RESID 55 (G): CA 44.519 44.519 44.731 -0.212 RESID 56 (Y): N 119.500 119.500 122.292 -2.792 RESID 56 (Y): HA 5.267 5.267 4.870 0.397 RESID 56 (Y): C 177.412 177.412 174.448 2.964 RESID 56 (Y): CA 57.986 57.986 57.484 0.502 RESID 56 (Y): CB 40.838 40.838 41.542 -0.704 RESID 57 (S): N 114.460 114.460 116.172 -1.712 RESID 57 (S): HA 5.386 5.386 4.789 0.597 RESID 57 (S): C 171.818 171.818 172.819 -1.001 RESID 57 (S): CA 55.817 55.817 56.488 -0.671 RESID 57 (S): CB 65.566 65.566 66.950 -1.384 RESID 58 (I): N 121.240 121.240 121.983 -0.743 RESID 58 (I): HA 5.538 5.538 4.803 0.735 RESID 58 (I): C 176.822 176.822 175.820 1.002 RESID 58 (I): CA 57.040 57.040 59.757 -2.716 RESID 58 (I): CB 39.157 39.157 37.730 1.427 RESID 59 (T): N 118.505 118.505 121.614 -3.109 RESID 59 (T): HA 5.435 5.435 4.827 0.608 RESID 59 (T): C 172.703 172.703 173.252 -0.549 RESID 59 (T): CA 58.889 58.889 60.015 -1.126 RESID 59 (T): CB 71.574 71.574 70.383 1.191 RESID 60 (V): N 111.299 111.299 121.835 -10.536 RESID 60 (V): HA 4.787 4.787 5.044 -0.257 RESID 60 (V): C 173.802 173.802 175.030 -1.228 RESID 60 (V): CA 58.594 58.594 58.463 0.131 RESID 60 (V): CB 36.560 36.560 34.791 1.769 RESID 61 (A): N 125.688 125.688 122.662 3.026 RESID 61 (A): HA 4.678 4.678 4.136 0.542 RESID 61 (A): C 182.244 182.244 178.725 3.519 RESID 61 (A): CA 52.304 52.304 52.992 -0.688 RESID 61 (A): CB 19.742 19.742 18.972 0.770 RESID 62 (E): N 122.612 122.612 123.874 -1.262 RESID 62 (E): HA 3.970 3.970 4.050 -0.080 RESID 62 (E): C 175.922 175.922 177.198 -1.276 RESID 62 (E): CA 62.328 62.328 60.713 1.615 RESID 62 (E): CB 27.421 27.421 28.186 -0.765 RESID 63 (P): HA 4.486 4.486 4.312 0.174 RESID 63 (P): C 178.721 178.721 178.104 0.617 RESID 63 (P): CA 65.517 65.517 65.375 0.142 RESID 63 (P): CB 31.124 31.124 31.331 -0.207 RESID 64 (D): N 115.002 115.002 118.521 -3.519 RESID 64 (D): HA 4.994 4.994 4.660 0.334 RESID 64 (D): C 176.565 176.565 177.217 -0.652 RESID 64 (D): CA 54.701 54.701 55.610 -0.909 RESID 64 (D): CB 43.082 43.082 40.480 2.602 RESID 65 (F): N 122.010 122.010 120.815 1.195 RESID 65 (F): HA 3.926 3.926 4.249 -0.323 RESID 65 (F): C 175.918 175.918 176.444 -0.526 RESID 65 (F): CA 63.611 63.611 60.963 2.648 RESID 65 (F): CB 40.354 40.354 39.423 0.930 RESID 66 (T): N 112.195 112.195 114.267 -2.072 RESID 66 (T): HA 3.660 3.660 3.775 -0.115 RESID 66 (T): C 178.106 178.106 176.023 2.083 RESID 66 (T): CA 66.742 66.742 65.764 0.978 RESID 66 (T): CB 68.412 68.412 68.398 0.014 RESID 67 (A): N 124.955 124.955 122.923 2.032 RESID 67 (A): HA 4.044 4.044 3.785 0.259 RESID 67 (A): C 180.268 180.268 178.467 1.801 RESID 67 (A): CA 54.618 54.618 54.312 0.306 RESID 67 (A): CB 18.408 18.408 18.088 0.320 RESID 68 (A): N 119.593 119.593 122.146 -2.553 RESID 68 (A): HA 3.966 3.966 3.995 -0.029 RESID 68 (A): C 181.033 181.033 179.413 1.620 RESID 68 (A): CA 55.623 55.623 55.143 0.480 RESID 68 (A): CB 19.802 19.802 17.991 1.810 RESID 69 (V): N 115.582 115.582 117.385 -1.803 RESID 69 (V): HA 3.257 3.257 3.451 -0.194 RESID 69 (V): C 179.000 179.000 177.864 1.136 RESID 69 (V): CA 66.077 66.077 66.411 -0.334 RESID 69 (V): CB 31.684 31.684 30.739 0.945 RESID 70 (Y): N 118.722 118.722 120.904 -2.182 RESID 70 (Y): HA 3.805 3.805 4.026 -0.221 RESID 70 (Y): C 180.084 180.084 177.353 2.731 RESID 70 (Y): CA 61.459 61.459 61.361 0.098 RESID 70 (Y): CB 37.712 37.712 37.968 -0.256 RESID 71 (W): N 117.180 117.180 118.888 -1.708 RESID 71 (W): HA 4.482 4.482 4.126 0.356 RESID 71 (W): C 180.643 180.643 179.208 1.435 RESID 71 (W): CA 58.833 58.833 58.630 0.203 RESID 71 (W): CB 30.133 30.133 29.530 0.603 RESID 72 (I): N 113.422 113.422 118.695 -5.273 RESID 72 (I): HA 4.452 4.452 3.883 0.569 RESID 72 (I): C 178.490 178.490 178.410 0.080 RESID 72 (I): CA 61.563 61.563 62.387 -0.824 RESID 72 (I): CB 37.491 37.491 36.283 1.208 RESID 73 (K): N 120.911 120.911 121.275 -0.364 RESID 73 (K): HA 4.177 4.177 4.156 0.021 RESID 73 (K): C 179.460 179.460 177.506 1.954 RESID 73 (K): CA 58.310 58.310 58.318 -0.007 RESID 73 (K): CB 32.247 32.247 31.840 0.407 RESID 74 (T): N 110.017 110.017 113.532 -3.515 RESID 74 (T): HA 4.140 4.140 4.303 -0.163 RESID 74 (T): C 174.574 174.574 173.595 0.979 RESID 74 (T): CA 63.019 63.019 63.016 0.004 RESID 74 (T): CB 69.394 69.394 69.644 -0.250 RESID 75 (Y): N 122.005 122.005 124.481 -2.476 RESID 75 (Y): HA 4.468 4.468 4.476 -0.008 RESID 75 (Y): C 174.634 174.634 173.867 0.767 RESID 75 (Y): CA 58.964 58.964 58.278 0.686 RESID 75 (Y): CB 38.945 38.945 38.674 0.271 N HA C CA CB H RESID 21 (K): -1.847 0.024 0.796 1.262 -0.278 ----- RESID 22 (D): 1.105 -0.012 -0.117 1.459 0.992 ----- RESID 23 (L): 1.410 0.069 0.507 0.096 1.769 ----- RESID 24 (L): -4.063 0.252 -0.517 0.041 4.725 ----- RESID 25 (K): -3.219 0.526 -0.479 -0.574 2.919 ----- RESID 26 (G): -4.739 ----- 2.257 0.656 ----- ----- RESID 27 (L): 0.071 -0.143 4.768 0.689 -2.576 ----- RESID 28 (D): -2.340 0.145 1.229 0.121 -2.652 ----- RESID 29 (Q): -3.772 -1.078 0.893 1.052 0.073 ----- RESID 30 (E): 0.653 -0.050 3.590 0.854 -0.109 ----- RESID 31 (Q): 2.044 -0.224 2.901 1.344 0.747 ----- RESID 32 (A): -2.595 -0.268 2.002 0.619 -0.997 ----- RESID 33 (N): -0.646 -0.082 3.056 -1.026 -1.428 ----- RESID 34 (E): 4.504 -0.089 1.735 0.752 -0.126 ----- RESID 35 (V): -0.445 -0.182 1.231 1.324 -0.737 ----- RESID 36 (I): -1.720 -0.136 3.965 0.253 -1.179 ----- RESID 37 (A): 0.201 0.156 4.813 0.224 -0.229 ----- RESID 38 (V): 2.339 -0.187 3.274 1.370 0.006 ----- RESID 39 (L): -0.561 -0.132 3.960 0.949 -1.105 ----- RESID 40 (Q): 2.346 -0.114 4.128 0.577 -0.491 ----- RESID 41 (M): 0.842 -0.181 -0.134 -0.184 -0.741 ----- RESID 42 (H): 1.441 -0.078 -3.733 -1.886 -2.457 ----- RESID 43 (N): -2.077 -0.148 -1.272 0.102 -0.037 ----- RESID 44 (I): -0.761 -0.134 -0.197 0.128 0.487 ----- RESID 45 (E): -0.674 -0.082 -0.520 -0.456 0.061 ----- RESID 46 (A): -0.683 0.521 -0.622 -0.297 2.291 ----- RESID 47 (N): -3.591 -0.026 -0.950 0.210 -1.657 ----- RESID 48 (K): 0.718 0.130 -1.831 -0.673 1.536 ----- RESID 49 (I): 4.883 0.094 0.281 -0.939 3.204 ----- RESID 50 (D): -1.023 -0.443 1.881 -0.778 -0.458 ----- RESID 51 (S): 2.196 0.014 2.435 -0.593 -2.863 ----- RESID 52 (G): -1.197 ----- 2.831 -0.746 ----- ----- RESID 53 (K): ----- -0.189 2.267 1.944 0.141 ----- RESID 54 (L): -0.165 -0.173 2.409 0.218 -2.784 ----- RESID 55 (G): 0.938 ----- 0.357 -0.212 ----- ----- RESID 56 (Y): -2.792 0.397 2.964 0.502 -0.704 ----- RESID 57 (S): -1.712 0.597 -1.001 -0.671 -1.384 ----- RESID 58 (I): -0.743 0.735 1.002 -2.716 1.427 ----- RESID 59 (T): -3.109 0.608 -0.549 -1.126 1.191 ----- RESID 60 (V): -10.536 -0.257 -1.228 0.131 1.769 ----- RESID 61 (A): 3.026 0.542 3.519 -0.688 0.770 ----- RESID 62 (E): -1.262 -0.080 -1.276 1.615 -0.765 ----- RESID 63 (P): ----- 0.174 0.617 0.142 -0.207 ----- RESID 64 (D): -3.519 0.334 -0.652 -0.909 2.602 ----- RESID 65 (F): 1.195 -0.323 -0.526 2.648 0.930 ----- RESID 66 (T): -2.072 -0.115 2.083 0.978 0.014 ----- RESID 67 (A): 2.032 0.259 1.801 0.306 0.320 ----- RESID 68 (A): -2.553 -0.029 1.620 0.480 1.810 ----- RESID 69 (V): -1.803 -0.194 1.136 -0.334 0.945 ----- RESID 70 (Y): -2.182 -0.221 2.731 0.098 -0.256 ----- RESID 71 (W): -1.708 0.356 1.435 0.203 0.603 ----- RESID 72 (I): -5.273 0.569 0.080 -0.824 1.208 ----- RESID 73 (K): -0.364 0.021 1.954 -0.007 0.407 ----- RESID 74 (T): -3.515 -0.163 0.979 0.004 -0.250 ----- RESID 75 (Y): -2.476 -0.008 0.767 0.686 0.271 ----- DATA CS_STAT_INFO N RMS: 2.739 ppm Count: 54 Average Difference: 0.928 +/- 2.601 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 56 Average Difference: -0.023 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 2.143 ppm Count: 56 Average Difference: -1.172 +/- 1.811 ppm DATA CS_STAT_INFO CA RMS: 0.938 ppm Count: 56 Average Difference: -0.156 +/- 0.934 ppm DATA CS_STAT_INFO CB RMS: 1.529 ppm Count: 53 Average Difference: -0.121 +/- 1.538 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 20 (D): N 121.855 121.855 117.171 4.684 RESID 20 (D): HA 4.824 4.824 4.267 0.557 RESID 20 (D): C 176.378 176.378 174.937 1.441 RESID 20 (D): CA 54.063 54.063 55.413 -1.350 RESID 20 (D): CB 41.753 41.753 39.587 2.166 RESID 21 (K): N 121.556 121.556 119.305 2.251 RESID 21 (K): HA 4.493 4.493 4.577 -0.084 RESID 21 (K): C 175.887 175.887 175.820 0.067 RESID 21 (K): CA 54.395 54.395 53.992 0.403 RESID 21 (K): CB 35.006 35.006 34.591 0.415 RESID 22 (D): N 123.097 123.097 124.683 -1.586 RESID 22 (D): HA 4.558 4.558 4.561 -0.003 RESID 22 (D): C 175.402 175.402 176.900 -1.498 RESID 22 (D): CA 55.514 55.514 55.120 0.394 RESID 22 (D): CB 40.854 40.854 40.635 0.219 RESID 23 (L): N 126.265 126.265 126.424 -0.159 RESID 23 (L): HA 4.680 4.680 4.424 0.256 RESID 23 (L): C 176.338 176.338 175.815 0.523 RESID 23 (L): CA 56.204 56.204 56.013 0.191 RESID 23 (L): CB 45.211 45.211 43.178 2.033 RESID 24 (L): N 114.484 114.484 118.186 -3.702 RESID 24 (L): HA 4.789 4.789 4.547 0.242 RESID 24 (L): C 174.976 174.976 175.033 -0.057 RESID 24 (L): CA 53.674 53.674 53.745 -0.071 RESID 24 (L): CB 49.345 49.345 44.488 4.857 RESID 25 (K): N 118.529 118.529 121.052 -2.523 RESID 25 (K): HA 4.994 4.994 4.425 0.569 RESID 25 (K): C 176.242 176.242 177.286 -1.044 RESID 25 (K): CA 55.210 55.210 55.509 -0.299 RESID 25 (K): CB 35.992 35.992 32.856 3.136 RESID 26 (G): N 107.756 107.756 112.465 -4.709 RESID 26 (G): C 176.034 176.034 174.236 1.798 RESID 26 (G): CA 46.394 46.394 45.572 0.822 RESID 27 (L): N 120.147 120.147 122.767 -2.620 RESID 27 (L): HA 4.601 4.601 4.426 0.175 RESID 27 (L): C 179.874 179.874 176.422 3.452 RESID 27 (L): CA 54.325 54.325 55.133 -0.808 RESID 27 (L): CB 43.622 43.622 42.797 0.825 RESID 28 (D): N 119.966 119.966 121.461 -1.495 RESID 28 (D): HA 5.096 5.096 4.846 0.250 RESID 28 (D): C 177.406 177.406 177.416 -0.010 RESID 28 (D): CA 52.835 52.835 53.247 -0.412 RESID 28 (D): CB 41.180 41.180 44.063 -2.883 RESID 29 (Q): N 118.219 118.219 119.607 -1.388 RESID 29 (Q): HA 2.969 2.969 3.610 -0.641 RESID 29 (Q): C 178.379 178.379 177.339 1.040 RESID 29 (Q): CA 59.978 59.978 59.069 0.909 RESID 29 (Q): CB 28.897 28.897 28.238 0.659 RESID 30 (E): N 118.429 118.429 116.737 1.692 RESID 30 (E): HA 3.986 3.986 4.013 -0.027 RESID 30 (E): C 182.812 182.812 178.220 4.592 RESID 30 (E): CA 59.730 59.730 58.681 1.049 RESID 30 (E): CB 28.936 28.936 28.980 -0.044 RESID 31 (Q): N 120.672 120.672 117.743 2.929 RESID 31 (Q): HA 4.068 4.068 4.311 -0.243 RESID 31 (Q): C 180.864 180.864 178.048 2.816 RESID 31 (Q): CA 58.612 58.612 56.720 1.892 RESID 31 (Q): CB 29.844 29.844 28.789 1.055 RESID 32 (A): N 120.200 120.200 123.402 -3.202 RESID 32 (A): HA 3.771 3.771 4.011 -0.240 RESID 32 (A): C 180.339 180.339 178.620 1.719 RESID 32 (A): CA 55.122 55.122 54.456 0.666 RESID 32 (A): CB 17.289 17.289 18.294 -1.005 RESID 33 (N): N 115.507 115.507 116.980 -1.473 RESID 33 (N): HA 4.292 4.292 4.327 -0.035 RESID 33 (N): C 180.713 180.713 177.586 3.127 RESID 33 (N): CA 55.479 55.479 56.659 -1.180 RESID 33 (N): CB 37.104 37.104 38.484 -1.380 RESID 34 (E): N 122.826 122.826 118.456 4.370 RESID 34 (E): HA 4.083 4.083 4.045 0.038 RESID 34 (E): C 180.367 180.367 178.685 1.682 RESID 34 (E): CA 59.486 59.486 58.691 0.795 RESID 34 (E): CB 29.370 29.370 29.112 0.258 RESID 35 (V): N 119.909 119.909 120.520 -0.611 RESID 35 (V): HA 3.373 3.373 3.601 -0.228 RESID 35 (V): C 179.502 179.502 178.073 1.429 RESID 35 (V): CA 66.809 66.809 66.424 0.385 RESID 35 (V): CB 31.000 31.000 31.812 -0.812 RESID 36 (I): N 118.626 118.626 119.547 -0.921 RESID 36 (I): HA 3.514 3.514 3.740 -0.226 RESID 36 (I): C 180.436 180.436 176.839 3.597 RESID 36 (I): CA 64.355 64.355 63.867 0.488 RESID 36 (I): CB 36.534 36.534 37.744 -1.210 RESID 37 (A): N 122.361 122.361 123.605 -1.244 RESID 37 (A): HA 4.145 4.145 4.039 0.106 RESID 37 (A): C 183.902 183.902 179.269 4.633 RESID 37 (A): CA 55.433 55.433 55.350 0.083 RESID 37 (A): CB 17.807 17.807 17.940 -0.133 RESID 38 (V): N 120.987 120.987 118.787 2.200 RESID 38 (V): HA 3.630 3.630 3.858 -0.228 RESID 38 (V): C 180.529 180.529 177.456 3.073 RESID 38 (V): CA 66.453 66.453 65.031 1.422 RESID 38 (V): CB 31.763 31.763 31.378 0.385 RESID 39 (L): N 119.408 119.408 119.709 -0.301 RESID 39 (L): HA 3.929 3.929 4.117 -0.188 RESID 39 (L): C 183.063 183.063 179.204 3.859 RESID 39 (L): CA 58.544 58.544 57.931 0.613 RESID 39 (L): CB 39.409 39.409 41.970 -2.561 RESID 40 (Q): N 121.514 121.514 119.703 1.811 RESID 40 (Q): HA 3.928 3.928 4.085 -0.157 RESID 40 (Q): C 183.366 183.366 178.494 4.872 RESID 40 (Q): CA 59.324 59.324 58.055 1.269 RESID 40 (Q): CB 28.254 28.254 28.341 -0.087 RESID 41 (M): N 119.672 119.672 118.425 1.247 RESID 41 (M): HA 4.032 4.032 4.064 -0.032 RESID 41 (M): C 177.125 177.125 177.248 -0.123 RESID 41 (M): CA 57.763 57.763 57.923 -0.160 RESID 41 (M): CB 31.579 31.579 32.467 -0.888 RESID 42 (H): N 115.329 115.329 114.615 0.714 RESID 42 (H): HA 4.371 4.371 4.493 -0.122 RESID 42 (H): C 171.216 171.216 174.237 -3.021 RESID 42 (H): CA 54.601 54.601 56.233 -1.632 RESID 42 (H): CB 27.399 27.399 29.452 -2.053 RESID 43 (N): N 112.995 112.995 114.809 -1.814 RESID 43 (N): HA 4.293 4.293 4.317 -0.024 RESID 43 (N): C 173.011 173.011 174.385 -1.374 RESID 43 (N): CA 54.571 54.571 54.515 0.056 RESID 43 (N): CB 36.981 36.981 37.041 -0.060 RESID 44 (I): N 120.077 120.077 119.460 0.617 RESID 44 (I): HA 4.225 4.225 4.277 -0.052 RESID 44 (I): C 174.630 174.630 175.477 -0.847 RESID 44 (I): CA 60.469 60.469 60.261 0.208 RESID 44 (I): CB 39.933 39.933 39.799 0.134 RESID 45 (E): N 129.083 129.083 127.657 1.426 RESID 45 (E): HA 4.144 4.144 4.174 -0.030 RESID 45 (E): C 174.368 174.368 174.942 -0.574 RESID 45 (E): CA 56.121 56.121 57.403 -1.282 RESID 45 (E): CB 29.979 29.979 30.232 -0.253 RESID 46 (A): N 127.014 127.014 128.070 -1.056 RESID 46 (A): HA 5.087 5.087 4.497 0.590 RESID 46 (A): C 175.515 175.515 175.782 -0.267 RESID 46 (A): CA 50.426 50.426 51.241 -0.815 RESID 46 (A): CB 23.581 23.581 21.435 2.146 RESID 47 (N): N 117.293 117.293 121.997 -4.704 RESID 47 (N): HA 5.059 5.059 4.964 0.095 RESID 47 (N): C 172.618 172.618 173.933 -1.315 RESID 47 (N): CA 51.733 51.733 52.475 -0.742 RESID 47 (N): CB 41.163 41.163 42.060 -0.897 RESID 48 (K): N 121.209 121.209 124.399 -3.190 RESID 48 (K): HA 5.302 5.302 4.947 0.355 RESID 48 (K): C 175.186 175.186 176.544 -1.358 RESID 48 (K): CA 54.377 54.377 55.514 -1.137 RESID 48 (K): CB 34.817 34.817 32.824 1.994 RESID 49 (I): N 127.508 127.508 122.213 5.295 RESID 49 (I): HA 4.335 4.335 4.478 -0.143 RESID 49 (I): C 175.247 175.247 174.089 1.158 RESID 49 (I): CA 59.683 59.683 59.817 -0.134 RESID 49 (I): CB 39.941 39.941 38.610 1.331 RESID 50 (D): N 127.775 127.775 126.301 1.474 RESID 50 (D): HA 3.854 3.854 5.268 -1.414 RESID 50 (D): C 177.327 177.327 175.520 1.807 RESID 50 (D): CA 53.639 53.639 52.085 1.554 RESID 50 (D): CB 40.857 40.857 42.365 -1.508 RESID 51 (S): N 123.948 123.948 116.585 7.363 RESID 51 (S): HA 4.660 4.660 4.603 0.057 RESID 51 (S): C 177.258 177.258 175.193 2.065 RESID 51 (S): CA 57.111 57.111 57.523 -0.412 RESID 51 (S): CB 63.271 63.271 65.448 -2.177 RESID 52 (G): N 112.626 112.626 110.495 2.131 RESID 52 (G): C 178.261 178.261 174.395 3.866 RESID 52 (G): CA 46.450 46.450 47.012 -0.562 RESID 53 (K): HA 4.119 4.119 4.348 -0.229 RESID 53 (K): C 178.526 178.526 176.060 2.466 RESID 53 (K): CA 58.349 58.349 56.821 1.528 RESID 53 (K): CB 32.038 32.038 31.360 0.678 RESID 54 (L): N 117.133 117.133 119.787 -2.654 RESID 54 (L): HA 4.309 4.309 4.509 -0.200 RESID 54 (L): C 178.832 178.832 176.458 2.374 RESID 54 (L): CA 54.958 54.958 55.495 -0.537 RESID 54 (L): CB 41.155 41.155 44.366 -3.211 RESID 55 (G): N 106.946 106.946 106.294 0.652 RESID 55 (G): C 172.511 172.511 172.431 0.080 RESID 55 (G): CA 44.519 44.519 44.922 -0.403 RESID 56 (Y): N 119.500 119.500 122.243 -2.743 RESID 56 (Y): HA 5.267 5.267 5.138 0.129 RESID 56 (Y): C 177.412 177.412 174.374 3.038 RESID 56 (Y): CA 57.986 57.986 57.747 0.239 RESID 56 (Y): CB 40.838 40.838 41.713 -0.875 RESID 57 (S): N 114.460 114.460 116.764 -2.304 RESID 57 (S): HA 5.386 5.386 4.936 0.450 RESID 57 (S): C 171.818 171.818 173.014 -1.196 RESID 57 (S): CA 55.817 55.817 56.752 -0.935 RESID 57 (S): CB 65.566 65.566 66.899 -1.333 RESID 58 (I): N 121.240 121.240 122.236 -0.996 RESID 58 (I): HA 5.538 5.538 4.999 0.539 RESID 58 (I): C 176.822 176.822 176.094 0.728 RESID 58 (I): CA 57.040 57.040 59.212 -2.172 RESID 58 (I): CB 39.157 39.157 37.206 1.951 RESID 59 (T): N 118.505 118.505 122.738 -4.233 RESID 59 (T): HA 5.435 5.435 4.575 0.860 RESID 59 (T): C 172.703 172.703 173.951 -1.248 RESID 59 (T): CA 58.889 58.889 60.996 -2.107 RESID 59 (T): CB 71.574 71.574 70.235 1.339 RESID 60 (V): N 111.299 111.299 121.884 -10.585 RESID 60 (V): HA 4.787 4.787 4.623 0.164 RESID 60 (V): C 173.802 173.802 174.731 -0.929 RESID 60 (V): CA 58.594 58.594 58.690 -0.096 RESID 60 (V): CB 36.560 36.560 35.410 1.150 RESID 61 (A): N 125.688 125.688 122.477 3.211 RESID 61 (A): HA 4.678 4.678 4.433 0.245 RESID 61 (A): C 182.244 182.244 178.663 3.581 RESID 61 (A): CA 52.304 52.304 52.555 -0.251 RESID 61 (A): CB 19.742 19.742 19.576 0.166 RESID 62 (E): N 122.612 122.612 118.868 3.744 RESID 62 (E): HA 3.970 3.970 4.077 -0.107 RESID 62 (E): C 175.922 175.922 177.403 -1.481 RESID 62 (E): CA 62.328 62.328 60.892 1.436 RESID 62 (E): CB 27.421 27.421 27.397 0.024 RESID 63 (P): HA 4.486 4.486 4.417 0.069 RESID 63 (P): C 178.721 178.721 177.272 1.449 RESID 63 (P): CA 65.517 65.517 64.859 0.659 RESID 63 (P): CB 31.124 31.124 31.345 -0.221 RESID 64 (D): N 115.002 115.002 118.176 -3.174 RESID 64 (D): HA 4.994 4.994 4.675 0.319 RESID 64 (D): C 176.565 176.565 177.259 -0.694 RESID 64 (D): CA 54.701 54.701 56.172 -1.471 RESID 64 (D): CB 43.082 43.082 40.950 2.131 RESID 65 (F): N 122.010 122.010 121.230 0.780 RESID 65 (F): HA 3.926 3.926 4.105 -0.179 RESID 65 (F): C 175.918 175.918 176.829 -0.911 RESID 65 (F): CA 63.611 63.611 62.515 1.096 RESID 65 (F): CB 40.354 40.354 39.264 1.089 RESID 66 (T): N 112.195 112.195 113.383 -1.188 RESID 66 (T): HA 3.660 3.660 3.891 -0.231 RESID 66 (T): C 178.106 178.106 175.977 2.129 RESID 66 (T): CA 66.742 66.742 65.539 1.203 RESID 66 (T): CB 68.412 68.412 68.488 -0.076 RESID 67 (A): N 124.955 124.955 122.902 2.053 RESID 67 (A): HA 4.044 4.044 3.620 0.424 RESID 67 (A): C 180.268 180.268 178.500 1.768 RESID 67 (A): CA 54.618 54.618 54.203 0.415 RESID 67 (A): CB 18.408 18.408 17.913 0.495 RESID 68 (A): N 119.593 119.593 121.537 -1.944 RESID 68 (A): HA 3.966 3.966 3.852 0.114 RESID 68 (A): C 181.033 181.033 179.253 1.780 RESID 68 (A): CA 55.623 55.623 55.179 0.444 RESID 68 (A): CB 19.802 19.802 18.245 1.557 RESID 69 (V): N 115.582 115.582 117.274 -1.692 RESID 69 (V): HA 3.257 3.257 3.394 -0.137 RESID 69 (V): C 179.000 179.000 177.515 1.485 RESID 69 (V): CA 66.077 66.077 66.508 -0.431 RESID 69 (V): CB 31.684 31.684 31.526 0.158 RESID 70 (Y): N 118.722 118.722 120.499 -1.777 RESID 70 (Y): HA 3.805 3.805 3.970 -0.165 RESID 70 (Y): C 180.084 180.084 176.894 3.190 RESID 70 (Y): CA 61.459 61.459 61.340 0.119 RESID 70 (Y): CB 37.712 37.712 37.994 -0.282 RESID 71 (W): N 117.180 117.180 118.125 -0.945 RESID 71 (W): HA 4.482 4.482 4.319 0.163 RESID 71 (W): C 180.643 180.643 179.416 1.227 RESID 71 (W): CA 58.833 58.833 58.599 0.234 RESID 71 (W): CB 30.133 30.133 29.507 0.626 RESID 72 (I): N 113.422 113.422 118.993 -5.571 RESID 72 (I): HA 4.452 4.452 3.812 0.640 RESID 72 (I): C 178.490 178.490 177.737 0.753 RESID 72 (I): CA 61.563 61.563 62.210 -0.647 RESID 72 (I): CB 37.491 37.491 36.398 1.093 RESID 73 (K): N 120.911 120.911 120.358 0.553 RESID 73 (K): HA 4.177 4.177 4.029 0.148 RESID 73 (K): C 179.460 179.460 178.158 1.302 RESID 73 (K): CA 58.310 58.310 58.940 -0.630 RESID 73 (K): CB 32.247 32.247 32.062 0.185 RESID 74 (T): N 110.017 110.017 113.760 -3.743 RESID 74 (T): HA 4.140 4.140 4.112 0.028 RESID 74 (T): C 174.574 174.574 175.479 -0.905 RESID 74 (T): CA 63.019 63.019 64.745 -1.726 RESID 74 (T): CB 69.394 69.394 69.026 0.368 RESID 75 (Y): N 122.005 122.005 120.978 1.027 RESID 75 (Y): HA 4.468 4.468 4.494 -0.026 RESID 75 (Y): C 174.634 174.634 175.871 -1.237 RESID 75 (Y): CA 58.964 58.964 59.458 -0.494 RESID 75 (Y): CB 38.945 38.945 39.636 -0.691 N HA C CA CB H RESID 21 (K): 2.251 -0.084 0.067 0.403 0.415 ----- RESID 22 (D): -1.586 -0.003 -1.498 0.394 0.219 ----- RESID 23 (L): -0.159 0.256 0.523 0.191 2.033 ----- RESID 24 (L): -3.702 0.242 -0.057 -0.071 4.857 ----- RESID 25 (K): -2.523 0.569 -1.044 -0.299 3.136 ----- RESID 26 (G): -4.709 ----- 1.798 0.822 ----- ----- RESID 27 (L): -2.620 0.175 3.452 -0.808 0.825 ----- RESID 28 (D): -1.495 0.250 -0.010 -0.412 -2.883 ----- RESID 29 (Q): -1.388 -0.641 1.040 0.909 0.659 ----- RESID 30 (E): 1.692 -0.027 4.592 1.049 -0.044 ----- RESID 31 (Q): 2.929 -0.243 2.816 1.892 1.055 ----- RESID 32 (A): -3.202 -0.240 1.719 0.666 -1.005 ----- RESID 33 (N): -1.473 -0.035 3.127 -1.180 -1.380 ----- RESID 34 (E): 4.370 0.038 1.682 0.795 0.258 ----- RESID 35 (V): -0.611 -0.228 1.429 0.385 -0.812 ----- RESID 36 (I): -0.921 -0.226 3.597 0.488 -1.210 ----- RESID 37 (A): -1.244 0.106 4.633 0.083 -0.133 ----- RESID 38 (V): 2.200 -0.228 3.073 1.422 0.385 ----- RESID 39 (L): -0.301 -0.188 3.859 0.613 -2.561 ----- RESID 40 (Q): 1.811 -0.157 4.872 1.269 -0.087 ----- RESID 41 (M): 1.247 -0.032 -0.123 -0.160 -0.888 ----- RESID 42 (H): 0.714 -0.122 -3.021 -1.632 -2.053 ----- RESID 43 (N): -1.814 -0.024 -1.374 0.056 -0.060 ----- RESID 44 (I): 0.617 -0.052 -0.847 0.208 0.134 ----- RESID 45 (E): 1.426 -0.030 -0.574 -1.282 -0.253 ----- RESID 46 (A): -1.056 0.590 -0.267 -0.815 2.146 ----- RESID 47 (N): -4.704 0.095 -1.315 -0.742 -0.897 ----- RESID 48 (K): -3.190 0.355 -1.358 -1.137 1.994 ----- RESID 49 (I): 5.295 -0.143 1.158 -0.134 1.331 ----- RESID 50 (D): 1.474 -1.414 1.807 1.554 -1.508 ----- RESID 51 (S): 7.363 0.057 2.065 -0.412 -2.177 ----- RESID 52 (G): 2.131 ----- 3.866 -0.562 ----- ----- RESID 53 (K): ----- -0.229 2.466 1.528 0.678 ----- RESID 54 (L): -2.654 -0.200 2.374 -0.537 -3.211 ----- RESID 55 (G): 0.652 ----- 0.080 -0.403 ----- ----- RESID 56 (Y): -2.743 0.129 3.038 0.239 -0.875 ----- RESID 57 (S): -2.304 0.450 -1.196 -0.935 -1.333 ----- RESID 58 (I): -0.996 0.539 0.728 -2.172 1.951 ----- RESID 59 (T): -4.233 0.860 -1.248 -2.107 1.339 ----- RESID 60 (V): -10.585 0.164 -0.929 -0.096 1.150 ----- RESID 61 (A): 3.211 0.245 3.581 -0.251 0.166 ----- RESID 62 (E): 3.744 -0.107 -1.481 1.436 0.024 ----- RESID 63 (P): ----- 0.069 1.449 0.659 -0.221 ----- RESID 64 (D): -3.174 0.319 -0.694 -1.471 2.131 ----- RESID 65 (F): 0.780 -0.179 -0.911 1.096 1.089 ----- RESID 66 (T): -1.188 -0.231 2.129 1.203 -0.076 ----- RESID 67 (A): 2.053 0.424 1.768 0.415 0.495 ----- RESID 68 (A): -1.944 0.114 1.780 0.444 1.557 ----- RESID 69 (V): -1.692 -0.137 1.485 -0.431 0.158 ----- RESID 70 (Y): -1.777 -0.165 3.190 0.119 -0.282 ----- RESID 71 (W): -0.945 0.163 1.227 0.234 0.626 ----- RESID 72 (I): -5.571 0.640 0.753 -0.647 1.093 ----- RESID 73 (K): 0.553 0.148 1.302 -0.630 0.185 ----- RESID 74 (T): -3.743 0.028 -0.905 -1.726 0.368 ----- RESID 75 (Y): 1.027 -0.026 -1.237 -0.494 -0.691 ----- DATA CS_STAT_INFO N RMS: 3.091 ppm Count: 54 Average Difference: 0.519 +/- 3.076 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 56 Average Difference: -0.053 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 2.170 ppm Count: 56 Average Difference: -1.069 +/- 1.905 ppm DATA CS_STAT_INFO CA RMS: 0.953 ppm Count: 56 Average Difference: 0.042 +/- 0.961 ppm DATA CS_STAT_INFO CB RMS: 1.499 ppm Count: 53 Average Difference: -0.188 +/- 1.502 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 20 (D): N 121.855 121.855 121.410 0.445 RESID 20 (D): HA 4.824 4.824 4.635 0.189 RESID 20 (D): C 176.378 176.378 175.298 1.080 RESID 20 (D): CA 54.063 54.063 54.172 -0.109 RESID 20 (D): CB 41.753 41.753 41.101 0.652 RESID 21 (K): N 121.556 121.556 123.903 -2.347 RESID 21 (K): HA 4.493 4.493 4.432 0.061 RESID 21 (K): C 175.887 175.887 174.498 1.389 RESID 21 (K): CA 54.395 54.395 54.979 -0.584 RESID 21 (K): CB 35.006 35.006 35.334 -0.328 RESID 22 (D): N 123.097 123.097 125.550 -2.453 RESID 22 (D): HA 4.558 4.558 4.602 -0.044 RESID 22 (D): C 175.402 175.402 175.468 -0.066 RESID 22 (D): CA 55.514 55.514 53.769 1.745 RESID 22 (D): CB 40.854 40.854 40.436 0.418 RESID 23 (L): N 126.265 126.265 124.760 1.505 RESID 23 (L): HA 4.680 4.680 4.430 0.250 RESID 23 (L): C 176.338 176.338 176.347 -0.009 RESID 23 (L): CA 56.204 56.204 56.924 -0.720 RESID 23 (L): CB 45.211 45.211 42.871 2.340 RESID 24 (L): N 114.484 114.484 117.074 -2.590 RESID 24 (L): HA 4.789 4.789 4.410 0.379 RESID 24 (L): C 174.976 174.976 176.139 -1.163 RESID 24 (L): CA 53.674 53.674 54.292 -0.618 RESID 24 (L): CB 49.345 49.345 43.114 6.231 RESID 25 (K): N 118.529 118.529 118.585 -0.056 RESID 25 (K): HA 4.994 4.994 4.305 0.689 RESID 25 (K): C 176.242 176.242 175.758 0.484 RESID 25 (K): CA 55.210 55.210 56.426 -1.216 RESID 25 (K): CB 35.992 35.992 34.194 1.798 RESID 26 (G): N 107.756 107.756 111.879 -4.123 RESID 26 (G): C 176.034 176.034 173.737 2.297 RESID 26 (G): CA 46.394 46.394 45.427 0.967 RESID 27 (L): N 120.147 120.147 121.129 -0.982 RESID 27 (L): HA 4.601 4.601 4.635 -0.034 RESID 27 (L): C 179.874 179.874 175.739 4.135 RESID 27 (L): CA 54.325 54.325 54.108 0.218 RESID 27 (L): CB 43.622 43.622 43.700 -0.077 RESID 28 (D): N 119.966 119.966 121.191 -1.225 RESID 28 (D): HA 5.096 5.096 4.986 0.110 RESID 28 (D): C 177.406 177.406 177.074 0.332 RESID 28 (D): CA 52.835 52.835 53.347 -0.512 RESID 28 (D): CB 41.180 41.180 44.240 -3.060 RESID 29 (Q): N 118.219 118.219 119.848 -1.629 RESID 29 (Q): HA 2.969 2.969 3.768 -0.799 RESID 29 (Q): C 178.379 178.379 177.359 1.020 RESID 29 (Q): CA 59.978 59.978 58.965 1.013 RESID 29 (Q): CB 28.897 28.897 28.231 0.666 RESID 30 (E): N 118.429 118.429 118.033 0.396 RESID 30 (E): HA 3.986 3.986 3.946 0.040 RESID 30 (E): C 182.812 182.812 178.821 3.991 RESID 30 (E): CA 59.730 59.730 58.941 0.789 RESID 30 (E): CB 28.936 28.936 28.823 0.113 RESID 31 (Q): N 120.672 120.672 117.536 3.136 RESID 31 (Q): HA 4.068 4.068 4.293 -0.225 RESID 31 (Q): C 180.864 180.864 178.109 2.755 RESID 31 (Q): CA 58.612 58.612 56.865 1.747 RESID 31 (Q): CB 29.844 29.844 28.912 0.932 RESID 32 (A): N 120.200 120.200 123.479 -3.279 RESID 32 (A): HA 3.771 3.771 3.962 -0.191 RESID 32 (A): C 180.339 180.339 178.624 1.715 RESID 32 (A): CA 55.122 55.122 54.802 0.320 RESID 32 (A): CB 17.289 17.289 18.191 -0.902 RESID 33 (N): N 115.507 115.507 117.201 -1.694 RESID 33 (N): HA 4.292 4.292 4.374 -0.082 RESID 33 (N): C 180.713 180.713 177.392 3.321 RESID 33 (N): CA 55.479 55.479 56.735 -1.256 RESID 33 (N): CB 37.104 37.104 38.355 -1.251 RESID 34 (E): N 122.826 122.826 119.250 3.576 RESID 34 (E): HA 4.083 4.083 4.024 0.059 RESID 34 (E): C 180.367 180.367 178.918 1.449 RESID 34 (E): CA 59.486 59.486 59.012 0.474 RESID 34 (E): CB 29.370 29.370 29.166 0.204 RESID 35 (V): N 119.909 119.909 119.965 -0.056 RESID 35 (V): HA 3.373 3.373 3.703 -0.330 RESID 35 (V): C 179.502 179.502 178.070 1.432 RESID 35 (V): CA 66.809 66.809 66.314 0.495 RESID 35 (V): CB 31.000 31.000 31.925 -0.925 RESID 36 (I): N 118.626 118.626 119.662 -1.036 RESID 36 (I): HA 3.514 3.514 3.742 -0.228 RESID 36 (I): C 180.436 180.436 176.839 3.597 RESID 36 (I): CA 64.355 64.355 63.474 0.881 RESID 36 (I): CB 36.534 36.534 37.748 -1.214 RESID 37 (A): N 122.361 122.361 123.400 -1.039 RESID 37 (A): HA 4.145 4.145 4.023 0.122 RESID 37 (A): C 183.902 183.902 179.203 4.699 RESID 37 (A): CA 55.433 55.433 55.596 -0.163 RESID 37 (A): CB 17.807 17.807 17.741 0.066 RESID 38 (V): N 120.987 120.987 118.582 2.405 RESID 38 (V): HA 3.630 3.630 3.831 -0.201 RESID 38 (V): C 180.529 180.529 177.379 3.150 RESID 38 (V): CA 66.453 66.453 65.128 1.325 RESID 38 (V): CB 31.763 31.763 31.528 0.235 RESID 39 (L): N 119.408 119.408 120.950 -1.542 RESID 39 (L): HA 3.929 3.929 3.781 0.148 RESID 39 (L): C 183.063 183.063 178.781 4.282 RESID 39 (L): CA 58.544 58.544 58.465 0.079 RESID 39 (L): CB 39.409 39.409 41.663 -2.254 RESID 40 (Q): N 121.514 121.514 119.194 2.320 RESID 40 (Q): HA 3.928 3.928 4.006 -0.078 RESID 40 (Q): C 183.366 183.366 178.928 4.438 RESID 40 (Q): CA 59.324 59.324 58.569 0.755 RESID 40 (Q): CB 28.254 28.254 28.730 -0.476 RESID 41 (M): N 119.672 119.672 119.157 0.515 RESID 41 (M): HA 4.032 4.032 4.081 -0.049 RESID 41 (M): C 177.125 177.125 177.412 -0.287 RESID 41 (M): CA 57.763 57.763 58.194 -0.431 RESID 41 (M): CB 31.579 31.579 32.638 -1.059 RESID 42 (H): N 115.329 115.329 113.425 1.904 RESID 42 (H): HA 4.371 4.371 4.419 -0.048 RESID 42 (H): C 171.216 171.216 174.260 -3.044 RESID 42 (H): CA 54.601 54.601 56.423 -1.822 RESID 42 (H): CB 27.399 27.399 29.663 -2.264 RESID 43 (N): N 112.995 112.995 116.919 -3.924 RESID 43 (N): HA 4.293 4.293 4.369 -0.076 RESID 43 (N): C 173.011 173.011 174.194 -1.183 RESID 43 (N): CA 54.571 54.571 53.848 0.723 RESID 43 (N): CB 36.981 36.981 36.921 0.060 RESID 44 (I): N 120.077 120.077 119.216 0.861 RESID 44 (I): HA 4.225 4.225 4.407 -0.182 RESID 44 (I): C 174.630 174.630 175.175 -0.545 RESID 44 (I): CA 60.469 60.469 59.955 0.514 RESID 44 (I): CB 39.933 39.933 40.538 -0.605 RESID 45 (E): N 129.083 129.083 127.648 1.435 RESID 45 (E): HA 4.144 4.144 4.242 -0.098 RESID 45 (E): C 174.368 174.368 174.798 -0.430 RESID 45 (E): CA 56.121 56.121 56.627 -0.506 RESID 45 (E): CB 29.979 29.979 29.239 0.740 RESID 46 (A): N 127.014 127.014 127.813 -0.799 RESID 46 (A): HA 5.087 5.087 5.064 0.023 RESID 46 (A): C 175.515 175.515 176.279 -0.764 RESID 46 (A): CA 50.426 50.426 50.561 -0.135 RESID 46 (A): CB 23.581 23.581 21.964 1.617 RESID 47 (N): N 117.293 117.293 119.753 -2.460 RESID 47 (N): HA 5.059 5.059 4.968 0.091 RESID 47 (N): C 172.618 172.618 173.212 -0.594 RESID 47 (N): CA 51.733 51.733 52.334 -0.601 RESID 47 (N): CB 41.163 41.163 42.484 -1.321 RESID 48 (K): N 121.209 121.209 124.237 -3.028 RESID 48 (K): HA 5.302 5.302 4.592 0.710 RESID 48 (K): C 175.186 175.186 176.174 -0.988 RESID 48 (K): CA 54.377 54.377 55.789 -1.412 RESID 48 (K): CB 34.817 34.817 33.347 1.470 RESID 49 (I): N 127.508 127.508 124.222 3.286 RESID 49 (I): HA 4.335 4.335 4.534 -0.199 RESID 49 (I): C 175.247 175.247 173.796 1.451 RESID 49 (I): CA 59.683 59.683 60.299 -0.616 RESID 49 (I): CB 39.941 39.941 39.111 0.830 RESID 50 (D): N 127.775 127.775 128.298 -0.523 RESID 50 (D): HA 3.854 3.854 5.060 -1.206 RESID 50 (D): C 177.327 177.327 175.311 2.016 RESID 50 (D): CA 53.639 53.639 53.278 0.361 RESID 50 (D): CB 40.857 40.857 42.941 -2.084 RESID 51 (S): N 123.948 123.948 119.954 3.994 RESID 51 (S): HA 4.660 4.660 4.648 0.012 RESID 51 (S): C 177.258 177.258 175.269 1.989 RESID 51 (S): CA 57.111 57.111 57.593 -0.482 RESID 51 (S): CB 63.271 63.271 65.287 -2.015 RESID 52 (G): N 112.626 112.626 111.224 1.402 RESID 52 (G): C 178.261 178.261 174.882 3.379 RESID 52 (G): CA 46.450 46.450 46.895 -0.445 RESID 53 (K): HA 4.119 4.119 4.172 -0.053 RESID 53 (K): C 178.526 178.526 176.592 1.934 RESID 53 (K): CA 58.349 58.349 57.517 0.832 RESID 53 (K): CB 32.038 32.038 32.167 -0.129 RESID 54 (L): N 117.133 117.133 117.675 -0.542 RESID 54 (L): HA 4.309 4.309 4.389 -0.080 RESID 54 (L): C 178.832 178.832 176.616 2.216 RESID 54 (L): CA 54.958 54.958 55.337 -0.379 RESID 54 (L): CB 41.155 41.155 44.397 -3.242 RESID 55 (G): N 106.946 106.946 107.098 -0.152 RESID 55 (G): C 172.511 172.511 173.013 -0.502 RESID 55 (G): CA 44.519 44.519 45.193 -0.674 RESID 56 (Y): N 119.500 119.500 123.359 -3.859 RESID 56 (Y): HA 5.267 5.267 4.903 0.364 RESID 56 (Y): C 177.412 177.412 174.205 3.207 RESID 56 (Y): CA 57.986 57.986 57.849 0.137 RESID 56 (Y): CB 40.838 40.838 41.978 -1.140 RESID 57 (S): N 114.460 114.460 115.260 -0.800 RESID 57 (S): HA 5.386 5.386 4.929 0.457 RESID 57 (S): C 171.818 171.818 172.516 -0.698 RESID 57 (S): CA 55.817 55.817 56.900 -1.083 RESID 57 (S): CB 65.566 65.566 67.093 -1.527 RESID 58 (I): N 121.240 121.240 120.142 1.098 RESID 58 (I): HA 5.538 5.538 4.909 0.629 RESID 58 (I): C 176.822 176.822 175.645 1.177 RESID 58 (I): CA 57.040 57.040 59.347 -2.307 RESID 58 (I): CB 39.157 39.157 39.676 -0.519 RESID 59 (T): N 118.505 118.505 118.277 0.228 RESID 59 (T): HA 5.435 5.435 4.935 0.500 RESID 59 (T): C 172.703 172.703 172.845 -0.142 RESID 59 (T): CA 58.889 58.889 59.964 -1.075 RESID 59 (T): CB 71.574 71.574 70.933 0.641 RESID 60 (V): N 111.299 111.299 117.710 -6.411 RESID 60 (V): HA 4.787 4.787 4.953 -0.166 RESID 60 (V): C 173.802 173.802 174.097 -0.295 RESID 60 (V): CA 58.594 58.594 58.630 -0.036 RESID 60 (V): CB 36.560 36.560 36.144 0.416 RESID 61 (A): N 125.688 125.688 121.654 4.034 RESID 61 (A): HA 4.678 4.678 4.254 0.424 RESID 61 (A): C 182.244 182.244 178.732 3.512 RESID 61 (A): CA 52.304 52.304 52.932 -0.628 RESID 61 (A): CB 19.742 19.742 19.329 0.412 RESID 62 (E): N 122.612 122.612 124.203 -1.591 RESID 62 (E): HA 3.970 3.970 4.091 -0.121 RESID 62 (E): C 175.922 175.922 176.759 -0.837 RESID 62 (E): CA 62.328 62.328 60.775 1.554 RESID 62 (E): CB 27.421 27.421 28.508 -1.087 RESID 63 (P): HA 4.486 4.486 4.343 0.143 RESID 63 (P): C 178.721 178.721 177.443 1.278 RESID 63 (P): CA 65.517 65.517 64.689 0.828 RESID 63 (P): CB 31.124 31.124 31.507 -0.383 RESID 64 (D): N 115.002 115.002 116.559 -1.557 RESID 64 (D): HA 4.994 4.994 4.794 0.200 RESID 64 (D): C 176.565 176.565 176.439 0.126 RESID 64 (D): CA 54.701 54.701 54.540 0.161 RESID 64 (D): CB 43.082 43.082 41.365 1.717 RESID 65 (F): N 122.010 122.010 121.095 0.915 RESID 65 (F): HA 3.926 3.926 4.176 -0.250 RESID 65 (F): C 175.918 175.918 176.431 -0.513 RESID 65 (F): CA 63.611 63.611 61.518 2.093 RESID 65 (F): CB 40.354 40.354 39.430 0.924 RESID 66 (T): N 112.195 112.195 113.717 -1.522 RESID 66 (T): HA 3.660 3.660 3.583 0.077 RESID 66 (T): C 178.106 178.106 175.435 2.671 RESID 66 (T): CA 66.742 66.742 65.345 1.397 RESID 66 (T): CB 68.412 68.412 68.398 0.014 RESID 67 (A): N 124.955 124.955 122.409 2.546 RESID 67 (A): HA 4.044 4.044 3.805 0.239 RESID 67 (A): C 180.268 180.268 178.294 1.974 RESID 67 (A): CA 54.618 54.618 54.296 0.322 RESID 67 (A): CB 18.408 18.408 17.923 0.485 RESID 68 (A): N 119.593 119.593 121.304 -1.711 RESID 68 (A): HA 3.966 3.966 3.775 0.191 RESID 68 (A): C 181.033 181.033 179.029 2.004 RESID 68 (A): CA 55.623 55.623 54.871 0.752 RESID 68 (A): CB 19.802 19.802 18.132 1.670 RESID 69 (V): N 115.582 115.582 118.036 -2.454 RESID 69 (V): HA 3.257 3.257 3.355 -0.098 RESID 69 (V): C 179.000 179.000 177.780 1.220 RESID 69 (V): CA 66.077 66.077 66.449 -0.372 RESID 69 (V): CB 31.684 31.684 30.883 0.801 RESID 70 (Y): N 118.722 118.722 118.163 0.559 RESID 70 (Y): HA 3.805 3.805 3.994 -0.189 RESID 70 (Y): C 180.084 180.084 177.519 2.565 RESID 70 (Y): CA 61.459 61.459 60.362 1.097 RESID 70 (Y): CB 37.712 37.712 37.054 0.658 RESID 71 (W): N 117.180 117.180 117.017 0.163 RESID 71 (W): HA 4.482 4.482 4.250 0.232 RESID 71 (W): C 180.643 180.643 179.209 1.434 RESID 71 (W): CA 58.833 58.833 58.104 0.729 RESID 71 (W): CB 30.133 30.133 29.462 0.671 RESID 72 (I): N 113.422 113.422 118.541 -5.119 RESID 72 (I): HA 4.452 4.452 3.865 0.587 RESID 72 (I): C 178.490 178.490 178.403 0.087 RESID 72 (I): CA 61.563 61.563 62.100 -0.537 RESID 72 (I): CB 37.491 37.491 36.362 1.129 RESID 73 (K): N 120.911 120.911 120.349 0.562 RESID 73 (K): HA 4.177 4.177 4.082 0.095 RESID 73 (K): C 179.460 179.460 177.570 1.890 RESID 73 (K): CA 58.310 58.310 59.096 -0.786 RESID 73 (K): CB 32.247 32.247 32.190 0.057 RESID 74 (T): N 110.017 110.017 113.071 -3.054 RESID 74 (T): HA 4.140 4.140 4.176 -0.036 RESID 74 (T): C 174.574 174.574 174.984 -0.410 RESID 74 (T): CA 63.019 63.019 64.142 -1.123 RESID 74 (T): CB 69.394 69.394 69.307 0.087 RESID 75 (Y): N 122.005 122.005 124.055 -2.050 RESID 75 (Y): HA 4.468 4.468 4.444 0.024 RESID 75 (Y): C 174.634 174.634 174.718 -0.084 RESID 75 (Y): CA 58.964 58.964 57.969 0.995 RESID 75 (Y): CB 38.945 38.945 38.568 0.377 N HA C CA CB H RESID 21 (K): -2.347 0.061 1.389 -0.584 -0.328 ----- RESID 22 (D): -2.453 -0.044 -0.066 1.745 0.418 ----- RESID 23 (L): 1.505 0.250 -0.009 -0.720 2.340 ----- RESID 24 (L): -2.590 0.379 -1.163 -0.618 6.231 ----- RESID 25 (K): -0.056 0.689 0.484 -1.216 1.798 ----- RESID 26 (G): -4.123 ----- 2.297 0.967 ----- ----- RESID 27 (L): -0.982 -0.034 4.135 0.218 -0.077 ----- RESID 28 (D): -1.225 0.110 0.332 -0.512 -3.060 ----- RESID 29 (Q): -1.629 -0.799 1.020 1.013 0.666 ----- RESID 30 (E): 0.396 0.040 3.991 0.789 0.113 ----- RESID 31 (Q): 3.136 -0.225 2.755 1.747 0.932 ----- RESID 32 (A): -3.279 -0.191 1.715 0.320 -0.902 ----- RESID 33 (N): -1.694 -0.082 3.321 -1.256 -1.251 ----- RESID 34 (E): 3.576 0.059 1.449 0.474 0.204 ----- RESID 35 (V): -0.056 -0.330 1.432 0.495 -0.925 ----- RESID 36 (I): -1.036 -0.228 3.597 0.881 -1.214 ----- RESID 37 (A): -1.039 0.122 4.699 -0.163 0.066 ----- RESID 38 (V): 2.405 -0.201 3.150 1.325 0.235 ----- RESID 39 (L): -1.542 0.148 4.282 0.079 -2.254 ----- RESID 40 (Q): 2.320 -0.078 4.438 0.755 -0.476 ----- RESID 41 (M): 0.515 -0.049 -0.287 -0.431 -1.059 ----- RESID 42 (H): 1.904 -0.048 -3.044 -1.822 -2.264 ----- RESID 43 (N): -3.924 -0.076 -1.183 0.723 0.060 ----- RESID 44 (I): 0.861 -0.182 -0.545 0.514 -0.605 ----- RESID 45 (E): 1.435 -0.098 -0.430 -0.506 0.740 ----- RESID 46 (A): -0.799 0.023 -0.764 -0.135 1.617 ----- RESID 47 (N): -2.460 0.091 -0.594 -0.601 -1.321 ----- RESID 48 (K): -3.028 0.710 -0.988 -1.412 1.470 ----- RESID 49 (I): 3.286 -0.199 1.451 -0.616 0.830 ----- RESID 50 (D): -0.523 -1.206 2.016 0.361 -2.084 ----- RESID 51 (S): 3.994 0.012 1.989 -0.482 -2.015 ----- RESID 52 (G): 1.402 ----- 3.379 -0.445 ----- ----- RESID 53 (K): ----- -0.053 1.934 0.832 -0.129 ----- RESID 54 (L): -0.542 -0.080 2.216 -0.379 -3.242 ----- RESID 55 (G): -0.152 ----- -0.502 -0.674 ----- ----- RESID 56 (Y): -3.859 0.364 3.207 0.137 -1.140 ----- RESID 57 (S): -0.800 0.457 -0.698 -1.083 -1.527 ----- RESID 58 (I): 1.098 0.629 1.177 -2.307 -0.519 ----- RESID 59 (T): 0.228 0.500 -0.142 -1.075 0.641 ----- RESID 60 (V): -6.411 -0.166 -0.295 -0.036 0.416 ----- RESID 61 (A): 4.034 0.424 3.512 -0.628 0.412 ----- RESID 62 (E): -1.591 -0.121 -0.837 1.554 -1.087 ----- RESID 63 (P): ----- 0.143 1.278 0.828 -0.383 ----- RESID 64 (D): -1.557 0.200 0.126 0.161 1.717 ----- RESID 65 (F): 0.915 -0.250 -0.513 2.093 0.924 ----- RESID 66 (T): -1.522 0.077 2.671 1.397 0.014 ----- RESID 67 (A): 2.546 0.239 1.974 0.322 0.485 ----- RESID 68 (A): -1.711 0.191 2.004 0.752 1.670 ----- RESID 69 (V): -2.454 -0.098 1.220 -0.372 0.801 ----- RESID 70 (Y): 0.559 -0.189 2.565 1.097 0.658 ----- RESID 71 (W): 0.163 0.232 1.434 0.729 0.671 ----- RESID 72 (I): -5.119 0.587 0.087 -0.537 1.129 ----- RESID 73 (K): 0.562 0.095 1.890 -0.786 0.057 ----- RESID 74 (T): -3.054 -0.036 -0.410 -1.123 0.087 ----- RESID 75 (Y): -2.050 0.024 -0.084 0.995 0.377 ----- DATA CS_STAT_INFO N RMS: 2.358 ppm Count: 54 Average Difference: 0.524 +/- 2.321 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 56 Average Difference: -0.051 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 2.124 ppm Count: 56 Average Difference: -1.235 +/- 1.743 ppm DATA CS_STAT_INFO CA RMS: 0.939 ppm Count: 56 Average Difference: -0.048 +/- 0.946 ppm DATA CS_STAT_INFO CB RMS: 1.493 ppm Count: 53 Average Difference: -0.011 +/- 1.507 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm