For BMRB entry 19488: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.587 117.587 116.916 0.671 RESID 2 (S): HA 4.412 4.412 4.348 0.064 RESID 2 (S): C 173.921 173.921 174.727 -0.806 RESID 2 (S): CA 58.253 58.253 61.363 -3.110 RESID 2 (S): CB 63.958 63.958 63.799 0.159 RESID 2 (S): H 8.036 8.036 8.751 -0.715 RESID 3 (D): N 122.646 122.646 119.215 3.431 RESID 3 (D): HA 4.531 4.531 4.730 -0.199 RESID 3 (D): C 175.710 175.710 175.830 -0.120 RESID 3 (D): CA 54.099 54.099 54.836 -0.737 RESID 3 (D): CB 41.079 41.079 41.658 -0.579 RESID 3 (D): H 8.453 8.453 8.359 0.094 RESID 4 (L): N 123.784 123.784 120.466 3.318 RESID 4 (L): HA 4.473 4.473 4.898 -0.425 RESID 4 (L): CA 52.953 52.953 51.749 1.204 RESID 4 (L): CB 41.653 41.653 44.923 -3.270 RESID 4 (L): H 8.178 8.178 7.729 0.449 RESID 7 (P): HA 4.448 4.448 4.542 -0.094 RESID 7 (P): C 174.930 174.930 176.279 -1.349 RESID 7 (P): CA 61.363 61.363 61.924 -0.561 RESID 7 (P): CB 32.014 32.014 32.736 -0.723 RESID 8 (S): N 116.891 116.891 116.999 -0.108 RESID 8 (S): HA 3.980 3.980 4.718 -0.738 RESID 8 (S): CA 57.703 57.703 55.472 2.231 RESID 8 (S): CB 62.241 62.241 64.243 -2.002 RESID 8 (S): H 8.281 8.281 8.277 0.004 RESID 14 (T): C 175.383 175.383 175.241 0.142 RESID 15 (I): N 126.726 126.726 122.195 4.531 RESID 15 (I): HA 4.075 4.075 3.721 0.354 RESID 15 (I): C 175.223 175.223 175.864 -0.641 RESID 15 (I): CA 60.716 60.716 61.207 -0.491 RESID 15 (I): CB 38.878 38.878 38.555 0.323 RESID 15 (I): H 8.344 8.344 7.461 0.883 RESID 16 (V): N 128.233 128.233 127.129 1.104 RESID 16 (V): HA 4.041 4.041 3.267 0.774 RESID 16 (V): C 175.413 175.413 174.576 0.837 RESID 16 (V): CA 61.884 61.884 62.935 -1.051 RESID 16 (V): CB 32.472 32.472 32.328 0.145 RESID 16 (V): H 8.374 8.374 7.916 0.458 RESID 17 (L): N 128.084 128.084 121.965 6.119 RESID 17 (L): HA 4.482 4.482 4.432 0.050 RESID 17 (L): CA 52.176 52.176 51.910 0.266 RESID 17 (L): CB 42.034 42.034 42.726 -0.692 RESID 17 (L): H 8.488 8.488 8.002 0.486 RESID 19 (P): HA 4.110 4.110 4.081 0.029 RESID 19 (P): C 176.801 176.801 176.701 0.100 RESID 19 (P): CA 63.788 63.788 64.436 -0.648 RESID 19 (P): CB 31.976 31.976 31.779 0.197 RESID 20 (N): N 111.397 111.397 114.283 -2.886 RESID 20 (N): HA 3.898 3.898 4.433 -0.535 RESID 20 (N): C 172.167 172.167 175.487 -3.320 RESID 20 (N): CA 55.054 55.054 53.569 1.485 RESID 20 (N): CB 36.712 36.712 37.566 -0.854 RESID 20 (N): H 8.516 8.516 8.306 0.210 RESID 21 (W): N 117.522 117.522 120.279 -2.757 RESID 21 (W): HA 5.006 5.006 4.549 0.457 RESID 21 (W): C 175.534 175.534 175.615 -0.081 RESID 21 (W): CA 57.056 57.056 56.855 0.201 RESID 21 (W): CB 31.558 31.558 30.415 1.143 RESID 21 (W): H 7.317 7.317 7.548 -0.231 RESID 22 (K): N 121.530 121.530 120.796 0.734 RESID 22 (K): HA 4.457 4.457 4.657 -0.200 RESID 22 (K): C 174.479 174.479 175.229 -0.750 RESID 22 (K): CA 54.265 54.265 53.444 0.821 RESID 22 (K): CB 37.342 37.342 36.502 0.840 RESID 22 (K): H 8.947 8.947 8.194 0.753 RESID 23 (T): N 108.162 108.162 112.734 -4.572 RESID 23 (T): HA 4.961 4.961 5.465 -0.504 RESID 23 (T): C 175.581 175.581 174.150 1.431 RESID 23 (T): CA 59.375 59.375 60.419 -1.044 RESID 23 (T): CB 71.708 71.708 70.555 1.153 RESID 23 (T): H 7.700 7.700 8.279 -0.579 RESID 24 (A): N 124.178 124.178 127.338 -3.160 RESID 24 (A): HA 4.243 4.243 4.437 -0.194 RESID 24 (A): C 173.562 173.562 174.425 -0.863 RESID 24 (A): CA 50.533 50.533 52.225 -1.692 RESID 24 (A): CB 21.856 21.856 21.490 0.366 RESID 24 (A): H 8.265 8.265 8.810 -0.545 RESID 25 (R): N 115.093 115.093 120.298 -5.205 RESID 25 (R): HA 5.222 5.222 4.174 1.048 RESID 25 (R): C 176.749 176.749 174.729 2.020 RESID 25 (R): CA 53.777 53.777 53.819 -0.042 RESID 25 (R): CB 33.601 33.601 33.734 -0.133 RESID 25 (R): H 7.866 7.866 8.272 -0.406 RESID 26 (D): N 126.621 126.621 120.264 6.357 RESID 26 (D): HA 4.849 4.849 4.642 0.207 RESID 26 (D): CA 52.625 52.625 54.175 -1.550 RESID 26 (D): CB 40.594 40.594 40.456 0.138 RESID 26 (D): H 9.377 9.377 8.674 0.703 RESID 27 (P): HA 4.305 4.305 4.279 0.026 RESID 27 (P): C 176.323 176.323 177.233 -0.910 RESID 27 (P): CA 65.656 65.656 64.236 1.420 RESID 27 (P): CB 31.959 31.959 32.078 -0.118 RESID 28 (E): N 115.086 115.086 119.371 -4.285 RESID 28 (E): HA 4.344 4.344 4.360 -0.016 RESID 28 (E): CA 55.671 55.671 55.417 0.254 RESID 28 (E): CB 30.313 30.313 28.067 2.246 RESID 28 (E): H 7.933 7.933 8.154 -0.221 RESID 29 (G): N 108.180 108.180 107.592 0.588 RESID 29 (G): C 174.929 174.929 174.990 -0.061 RESID 29 (G): CA 45.348 45.348 46.056 -0.708 RESID 29 (G): H 8.429 8.429 7.532 0.897 RESID 30 (K): N 124.331 124.331 119.572 4.759 RESID 30 (K): C 176.537 176.537 174.740 1.797 RESID 30 (K): CA 57.723 57.723 54.567 3.156 RESID 30 (K): CB 32.465 32.465 34.297 -1.832 RESID 30 (K): H 8.895 8.895 7.249 1.646 RESID 31 (I): N 125.574 125.574 119.229 6.345 RESID 31 (I): HA 4.201 4.201 4.447 -0.245 RESID 31 (I): C 174.866 174.866 174.771 0.095 RESID 31 (I): CA 61.221 61.221 58.410 2.811 RESID 31 (I): CB 39.168 39.168 40.790 -1.622 RESID 31 (I): H 8.398 8.398 8.281 0.117 RESID 32 (Y): N 120.913 120.913 123.543 -2.630 RESID 32 (Y): HA 4.944 4.944 4.451 0.493 RESID 32 (Y): C 171.083 171.083 172.824 -1.741 RESID 32 (Y): CA 55.654 55.654 55.122 0.532 RESID 32 (Y): CB 39.566 39.566 39.986 -0.420 RESID 32 (Y): H 8.613 8.613 7.810 0.803 RESID 33 (Y): N 116.422 116.422 116.360 0.062 RESID 33 (Y): HA 5.290 5.290 5.449 -0.159 RESID 33 (Y): C 175.406 175.406 174.818 0.588 RESID 33 (Y): CA 56.476 56.476 55.303 1.173 RESID 33 (Y): CB 41.891 41.891 40.009 1.882 RESID 33 (Y): H 8.644 8.644 8.197 0.447 RESID 34 (Y): N 117.976 117.976 118.706 -0.730 RESID 34 (Y): HA 5.954 5.954 5.168 0.786 RESID 34 (Y): C 170.962 170.962 174.178 -3.216 RESID 34 (Y): CA 55.440 55.440 55.379 0.061 RESID 34 (Y): CB 43.569 43.569 40.614 2.955 RESID 34 (Y): H 9.266 9.266 9.293 -0.027 RESID 35 (H): N 124.263 124.263 122.426 1.837 RESID 35 (H): HA 3.885 3.885 5.055 -1.170 RESID 35 (H): C 178.636 178.636 176.331 2.305 RESID 35 (H): CA 54.788 54.788 55.126 -0.338 RESID 35 (H): CB 32.272 32.272 31.030 1.242 RESID 35 (H): H 7.644 7.644 8.544 -0.900 RESID 36 (V): N 123.179 123.179 122.530 0.649 RESID 36 (V): HA 3.669 3.669 4.029 -0.360 RESID 36 (V): C 176.537 176.537 176.433 0.104 RESID 36 (V): CA 64.572 64.572 64.634 -0.062 RESID 36 (V): CB 31.914 31.914 32.244 -0.330 RESID 36 (V): H 8.503 8.503 8.603 -0.100 RESID 37 (I): N 120.710 120.710 117.298 3.412 RESID 37 (I): HA 4.113 4.113 3.924 0.189 RESID 37 (I): C 178.177 178.177 177.891 0.286 RESID 37 (I): CA 62.557 62.557 63.466 -0.909 RESID 37 (I): CB 38.116 38.116 38.067 0.049 RESID 37 (I): H 8.845 8.845 8.363 0.482 RESID 38 (T): N 112.090 112.090 108.231 3.859 RESID 38 (T): HA 3.939 3.939 4.202 -0.263 RESID 38 (T): C 176.610 176.610 175.127 1.483 RESID 38 (T): CA 63.049 63.049 62.477 0.572 RESID 38 (T): CB 69.301 69.301 69.065 0.236 RESID 38 (T): H 8.889 8.889 8.132 0.757 RESID 39 (R): N 113.685 113.685 117.015 -3.330 RESID 39 (R): HA 3.932 3.932 4.129 -0.197 RESID 39 (R): C 174.683 174.683 174.414 0.269 RESID 39 (R): CA 56.784 56.784 56.953 -0.169 RESID 39 (R): CB 25.977 25.977 27.149 -1.172 RESID 39 (R): H 8.059 8.059 8.008 0.051 RESID 40 (Q): N 118.874 118.874 116.488 2.386 RESID 40 (Q): HA 4.235 4.235 5.096 -0.861 RESID 40 (Q): C 174.846 174.846 175.348 -0.502 RESID 40 (Q): CA 56.092 56.092 54.291 1.801 RESID 40 (Q): CB 29.485 29.485 32.986 -3.501 RESID 40 (Q): H 7.689 7.689 8.129 -0.440 RESID 41 (T): N 110.442 110.442 115.304 -4.862 RESID 41 (T): HA 5.789 5.789 4.893 0.896 RESID 41 (T): C 174.892 174.892 172.978 1.914 RESID 41 (T): CA 59.109 59.109 60.165 -1.056 RESID 41 (T): CB 73.064 73.064 69.564 3.500 RESID 41 (T): H 8.149 8.149 8.388 -0.239 RESID 42 (Q): N 113.851 113.851 126.006 -12.155 RESID 42 (Q): HA 4.309 4.309 4.661 -0.352 RESID 42 (Q): C 174.849 174.849 175.194 -0.345 RESID 42 (Q): CA 55.340 55.340 54.606 0.734 RESID 42 (Q): CB 32.221 32.221 30.670 1.551 RESID 42 (Q): H 9.092 9.092 9.097 -0.005 RESID 43 (W): N 120.309 120.309 123.314 -3.005 RESID 43 (W): C 176.109 176.109 174.987 1.122 RESID 43 (W): CA 59.210 59.210 58.029 1.181 RESID 43 (W): CB 31.257 31.257 29.319 1.938 RESID 43 (W): H 8.988 8.988 8.460 0.528 RESID 44 (D): N 116.214 116.214 118.824 -2.610 RESID 44 (D): HA 5.048 5.048 4.583 0.465 RESID 44 (D): CA 51.638 51.638 53.871 -2.233 RESID 44 (D): CB 40.185 40.185 38.047 2.138 RESID 44 (D): H 7.806 7.806 7.219 0.587 RESID 46 (P): HA 3.744 3.744 4.565 -0.821 RESID 46 (P): C 175.368 175.368 176.505 -1.137 RESID 46 (P): CA 61.186 61.186 62.471 -1.286 RESID 46 (P): CB 30.471 30.471 32.688 -2.216 RESID 47 (T): N 112.549 112.549 113.907 -1.358 RESID 47 (T): HA 4.140 4.140 4.645 -0.505 RESID 47 (T): C 174.132 174.132 175.057 -0.925 RESID 47 (T): CA 60.809 60.809 62.227 -1.418 RESID 47 (T): CB 70.206 70.206 69.363 0.843 RESID 47 (T): H 7.706 7.706 8.272 -0.566 RESID 48 (W): N 123.411 123.411 128.441 -5.030 RESID 48 (W): HA 4.340 4.340 4.746 -0.406 RESID 48 (W): C 175.852 175.852 175.524 0.328 RESID 48 (W): CA 57.750 57.750 57.727 0.023 RESID 48 (W): CB 29.261 29.261 30.506 -1.245 RESID 48 (W): H 8.432 8.432 8.779 -0.347 RESID 49 (E): N 123.053 123.053 118.174 4.879 RESID 49 (E): HA 4.157 4.157 4.614 -0.457 RESID 49 (E): C 175.724 175.724 174.680 1.044 RESID 49 (E): CA 56.016 56.016 55.262 0.754 RESID 49 (E): CB 30.509 30.509 32.361 -1.852 RESID 49 (E): H 8.246 8.246 7.780 0.466 RESID 50 (S): N 118.135 118.135 118.182 -0.047 RESID 50 (S): HA 4.436 4.436 4.998 -0.562 RESID 50 (S): CA 56.119 56.119 55.998 0.121 RESID 50 (S): CB 63.309 63.309 63.811 -0.502 RESID 50 (S): H 8.228 8.228 8.643 -0.415 RESID 51 (P): HA 4.299 4.299 4.411 -0.112 RESID 51 (P): C 177.365 177.365 178.500 -1.135 RESID 51 (P): CA 63.458 63.458 62.940 0.518 RESID 51 (P): CB 32.004 32.004 32.098 -0.094 RESID 52 (G): N 109.163 109.163 106.189 2.974 RESID 52 (G): C 173.865 173.865 176.233 -2.368 RESID 52 (G): CA 45.040 45.040 47.086 -2.046 RESID 52 (G): H 8.309 8.309 8.502 -0.193 RESID 53 (D): N 120.553 120.553 120.373 0.180 RESID 53 (D): HA 4.507 4.507 4.420 0.087 RESID 53 (D): C 176.049 176.049 177.172 -1.123 RESID 53 (D): CA 54.385 54.385 56.943 -2.558 RESID 53 (D): CB 41.202 41.202 40.776 0.426 RESID 53 (D): H 8.175 8.175 8.490 -0.315 RESID 54 (D): N 119.209 119.209 118.509 0.700 RESID 54 (D): HA 4.483 4.483 4.631 -0.148 RESID 54 (D): C 175.804 175.804 175.760 0.044 RESID 54 (D): CA 54.197 54.197 54.525 -0.328 RESID 54 (D): CB 40.934 40.934 42.395 -1.461 RESID 54 (D): H 8.287 8.287 7.761 0.526 RESID 55 (A): N 124.837 124.837 123.013 1.824 RESID 55 (A): HA 4.186 4.186 4.747 -0.561 RESID 55 (A): C 176.839 176.839 175.981 0.858 RESID 55 (A): CA 52.271 52.271 51.487 0.784 RESID 55 (A): CB 19.294 19.294 20.719 -1.425 RESID 55 (A): H 8.119 8.119 8.286 -0.167 N HA C CA CB H RESID 3 (D): 3.431 -0.199 -0.120 -0.737 -0.579 0.094 RESID 4 (L): 3.318 -0.425 ----- 1.204 -3.270 0.449 RESID 7 (P): ----- -0.094 -1.349 -0.561 -0.723 ----- RESID 8 (S): -0.108 -0.738 ----- 2.231 -2.002 0.004 RESID 14 (T): ----- ----- 0.142 ----- ----- ----- RESID 15 (I): 4.531 0.354 -0.641 -0.491 0.323 0.883 RESID 16 (V): 1.104 0.774 0.837 -1.051 0.145 0.458 RESID 17 (L): 6.119 0.050 ----- 0.266 -0.692 0.486 RESID 19 (P): ----- 0.029 0.100 -0.648 0.197 ----- RESID 20 (N): -2.886 -0.535 -3.320 1.485 -0.854 0.210 RESID 21 (W): -2.757 0.457 -0.081 0.201 1.143 -0.231 RESID 22 (K): 0.734 -0.200 -0.750 0.821 0.840 0.753 RESID 23 (T): -4.572 -0.504 1.431 -1.044 1.153 -0.579 RESID 24 (A): -3.160 -0.194 -0.863 -1.692 0.366 -0.545 RESID 25 (R): -5.205 1.048 2.020 -0.042 -0.133 -0.406 RESID 26 (D): 6.357 0.207 ----- -1.550 0.138 0.703 RESID 27 (P): ----- 0.026 -0.910 1.420 -0.118 ----- RESID 28 (E): -4.285 -0.016 ----- 0.254 2.246 -0.221 RESID 29 (G): 0.588 ----- -0.061 -0.708 ----- 0.897 RESID 30 (K): 4.759 ----- 1.797 3.156 -1.832 1.646 RESID 31 (I): 6.345 -0.245 0.095 2.811 -1.622 0.117 RESID 32 (Y): -2.630 0.493 -1.741 0.532 -0.420 0.803 RESID 33 (Y): 0.062 -0.159 0.588 1.173 1.882 0.447 RESID 34 (Y): -0.730 0.786 -3.216 0.061 2.955 -0.027 RESID 35 (H): 1.837 -1.170 2.305 -0.338 1.242 -0.900 RESID 36 (V): 0.649 -0.360 0.104 -0.062 -0.330 -0.100 RESID 37 (I): 3.412 0.189 0.286 -0.909 0.049 0.482 RESID 38 (T): 3.859 -0.263 1.483 0.572 0.236 0.757 RESID 39 (R): -3.330 -0.197 0.269 -0.169 -1.172 0.051 RESID 40 (Q): 2.386 -0.861 -0.502 1.801 -3.501 -0.440 RESID 41 (T): -4.862 0.896 1.914 -1.056 3.500 -0.239 RESID 42 (Q): -12.155 -0.352 -0.345 0.734 1.551 -0.005 RESID 43 (W): -3.005 ----- 1.122 1.181 1.938 0.528 RESID 44 (D): -2.610 0.465 ----- -2.233 2.138 0.587 RESID 46 (P): ----- -0.821 -1.137 -1.286 -2.216 ----- RESID 47 (T): -1.358 -0.505 -0.925 -1.418 0.843 -0.566 RESID 48 (W): -5.030 -0.406 0.328 0.023 -1.245 -0.347 RESID 49 (E): 4.879 -0.457 1.044 0.754 -1.852 0.466 RESID 50 (S): -0.047 -0.562 ----- 0.121 -0.502 -0.415 RESID 51 (P): ----- -0.112 -1.135 0.518 -0.094 ----- RESID 52 (G): 2.974 ----- -2.368 -2.046 ----- -0.193 RESID 53 (D): 0.180 0.087 -1.123 -2.558 0.426 -0.315 RESID 54 (D): 0.700 -0.148 0.044 -0.328 -1.461 0.526 RESID 55 (A): 1.824 -0.561 0.858 0.784 -1.425 -0.167 DATA CS_STAT_INFO N RMS: 3.871 ppm Count: 39 Average Difference: -0.051 +/- 3.921 ppm DATA CS_STAT_INFO HA RMS: 0.486 ppm Count: 44 Average Difference: 0.082 +/- 0.485 ppm DATA CS_STAT_INFO C RMS: 1.309 ppm Count: 38 Average Difference: 0.122 +/- 1.321 ppm DATA CS_STAT_INFO CA RMS: 1.338 ppm Count: 44 Average Difference: 0.044 +/- 1.352 ppm DATA CS_STAT_INFO CB RMS: 1.524 ppm Count: 42 Average Difference: 0.061 +/- 1.541 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 39 Average Difference: -0.127 +/- 0.549 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.587 117.587 114.889 2.698 RESID 2 (S): HA 4.412 4.412 4.324 0.088 RESID 2 (S): C 173.921 173.921 175.149 -1.228 RESID 2 (S): CA 58.253 58.253 60.161 -1.908 RESID 2 (S): CB 63.958 63.958 63.495 0.464 RESID 2 (S): H 8.036 8.036 8.683 -0.647 RESID 3 (D): N 122.646 122.646 119.861 2.785 RESID 3 (D): HA 4.531 4.531 4.668 -0.137 RESID 3 (D): C 175.710 175.710 175.111 0.599 RESID 3 (D): CA 54.099 54.099 55.204 -1.105 RESID 3 (D): CB 41.079 41.079 41.425 -0.346 RESID 3 (D): H 8.453 8.453 8.683 -0.230 RESID 4 (L): N 123.784 123.784 116.531 7.253 RESID 4 (L): HA 4.473 4.473 4.835 -0.362 RESID 4 (L): CA 52.953 52.953 50.891 2.062 RESID 4 (L): CB 41.653 41.653 40.799 0.854 RESID 4 (L): H 8.178 8.178 7.626 0.552 RESID 7 (P): HA 4.448 4.448 4.732 -0.284 RESID 7 (P): C 174.930 174.930 176.247 -1.317 RESID 7 (P): CA 61.363 61.363 62.006 -0.643 RESID 7 (P): CB 32.014 32.014 32.699 -0.685 RESID 8 (S): N 116.891 116.891 117.317 -0.426 RESID 8 (S): HA 3.980 3.980 4.904 -0.924 RESID 8 (S): CA 57.703 57.703 56.676 1.027 RESID 8 (S): CB 62.241 62.241 62.744 -0.503 RESID 8 (S): H 8.281 8.281 8.799 -0.518 RESID 14 (T): C 175.383 175.383 175.333 0.050 RESID 15 (I): N 126.726 126.726 119.843 6.883 RESID 15 (I): HA 4.075 4.075 3.786 0.289 RESID 15 (I): C 175.223 175.223 174.727 0.496 RESID 15 (I): CA 60.716 60.716 61.758 -1.042 RESID 15 (I): CB 38.878 38.878 38.093 0.785 RESID 15 (I): H 8.344 8.344 7.894 0.450 RESID 16 (V): N 128.233 128.233 122.115 6.118 RESID 16 (V): HA 4.041 4.041 3.817 0.224 RESID 16 (V): C 175.413 175.413 173.951 1.462 RESID 16 (V): CA 61.884 61.884 61.709 0.175 RESID 16 (V): CB 32.472 32.472 32.542 -0.070 RESID 16 (V): H 8.374 8.374 7.887 0.487 RESID 17 (L): N 128.084 128.084 122.100 5.984 RESID 17 (L): HA 4.482 4.482 4.491 -0.009 RESID 17 (L): CA 52.176 52.176 50.787 1.389 RESID 17 (L): CB 42.034 42.034 42.441 -0.406 RESID 17 (L): H 8.488 8.488 7.792 0.696 RESID 19 (P): HA 4.110 4.110 4.308 -0.198 RESID 19 (P): C 176.801 176.801 176.409 0.392 RESID 19 (P): CA 63.788 63.788 64.217 -0.429 RESID 19 (P): CB 31.976 31.976 31.703 0.273 RESID 20 (N): N 111.397 111.397 114.550 -3.153 RESID 20 (N): HA 3.898 3.898 4.444 -0.546 RESID 20 (N): C 172.167 172.167 175.745 -3.578 RESID 20 (N): CA 55.054 55.054 54.005 1.049 RESID 20 (N): CB 36.712 36.712 37.911 -1.199 RESID 20 (N): H 8.516 8.516 8.111 0.405 RESID 21 (W): N 117.522 117.522 118.729 -1.207 RESID 21 (W): HA 5.006 5.006 4.563 0.443 RESID 21 (W): C 175.534 175.534 175.670 -0.136 RESID 21 (W): CA 57.056 57.056 56.301 0.755 RESID 21 (W): CB 31.558 31.558 30.027 1.531 RESID 21 (W): H 7.317 7.317 7.612 -0.295 RESID 22 (K): N 121.530 121.530 119.251 2.279 RESID 22 (K): HA 4.457 4.457 4.881 -0.424 RESID 22 (K): C 174.479 174.479 175.617 -1.138 RESID 22 (K): CA 54.265 54.265 53.731 0.534 RESID 22 (K): CB 37.342 37.342 35.889 1.454 RESID 22 (K): H 8.947 8.947 8.922 0.025 RESID 23 (T): N 108.162 108.162 114.089 -5.927 RESID 23 (T): HA 4.961 4.961 5.228 -0.267 RESID 23 (T): C 175.581 175.581 173.307 2.274 RESID 23 (T): CA 59.375 59.375 60.288 -0.913 RESID 23 (T): CB 71.708 71.708 70.448 1.260 RESID 23 (T): H 7.700 7.700 8.517 -0.817 RESID 24 (A): N 124.178 124.178 127.743 -3.565 RESID 24 (A): HA 4.243 4.243 4.505 -0.262 RESID 24 (A): C 173.562 173.562 173.424 0.138 RESID 24 (A): CA 50.533 50.533 51.541 -1.008 RESID 24 (A): CB 21.856 21.856 21.248 0.608 RESID 24 (A): H 8.265 8.265 8.762 -0.497 RESID 25 (R): N 115.093 115.093 119.895 -4.802 RESID 25 (R): HA 5.222 5.222 4.753 0.469 RESID 25 (R): C 176.749 176.749 174.825 1.924 RESID 25 (R): CA 53.777 53.777 54.380 -0.603 RESID 25 (R): CB 33.601 33.601 33.522 0.079 RESID 25 (R): H 7.866 7.866 8.125 -0.259 RESID 26 (D): N 126.621 126.621 124.518 2.103 RESID 26 (D): HA 4.849 4.849 5.011 -0.162 RESID 26 (D): CA 52.625 52.625 52.863 -0.238 RESID 26 (D): CB 40.594 40.594 41.282 -0.688 RESID 26 (D): H 9.377 9.377 8.914 0.463 RESID 27 (P): HA 4.305 4.305 4.296 0.009 RESID 27 (P): C 176.323 176.323 176.693 -0.370 RESID 27 (P): CA 65.656 65.656 64.540 1.116 RESID 27 (P): CB 31.959 31.959 31.828 0.131 RESID 28 (E): N 115.086 115.086 118.598 -3.512 RESID 28 (E): HA 4.344 4.344 4.317 0.027 RESID 28 (E): CA 55.671 55.671 55.546 0.125 RESID 28 (E): CB 30.313 30.313 28.541 1.772 RESID 28 (E): H 7.933 7.933 7.852 0.081 RESID 29 (G): N 108.180 108.180 107.800 0.380 RESID 29 (G): C 174.929 174.929 173.647 1.282 RESID 29 (G): CA 45.348 45.348 45.771 -0.423 RESID 29 (G): H 8.429 8.429 7.828 0.601 RESID 30 (K): N 124.331 124.331 119.824 4.507 RESID 30 (K): C 176.537 176.537 175.002 1.535 RESID 30 (K): CA 57.723 57.723 54.637 3.086 RESID 30 (K): CB 32.465 32.465 33.626 -1.161 RESID 30 (K): H 8.895 8.895 7.620 1.275 RESID 31 (I): N 125.574 125.574 125.696 -0.122 RESID 31 (I): HA 4.201 4.201 3.974 0.227 RESID 31 (I): C 174.866 174.866 175.147 -0.281 RESID 31 (I): CA 61.221 61.221 59.808 1.413 RESID 31 (I): CB 39.168 39.168 38.575 0.593 RESID 31 (I): H 8.398 8.398 8.384 0.014 RESID 32 (Y): N 120.913 120.913 123.056 -2.143 RESID 32 (Y): HA 4.944 4.944 4.780 0.164 RESID 32 (Y): C 171.083 171.083 172.517 -1.434 RESID 32 (Y): CA 55.654 55.654 54.892 0.762 RESID 32 (Y): CB 39.566 39.566 40.306 -0.740 RESID 32 (Y): H 8.613 8.613 8.699 -0.086 RESID 33 (Y): N 116.422 116.422 116.698 -0.276 RESID 33 (Y): HA 5.290 5.290 5.639 -0.349 RESID 33 (Y): C 175.406 175.406 174.715 0.691 RESID 33 (Y): CA 56.476 56.476 56.491 -0.015 RESID 33 (Y): CB 41.891 41.891 41.234 0.657 RESID 33 (Y): H 8.644 8.644 8.379 0.265 RESID 34 (Y): N 117.976 117.976 118.865 -0.889 RESID 34 (Y): HA 5.954 5.954 5.336 0.618 RESID 34 (Y): C 170.962 170.962 174.232 -3.270 RESID 34 (Y): CA 55.440 55.440 53.884 1.556 RESID 34 (Y): CB 43.569 43.569 39.938 3.631 RESID 34 (Y): H 9.266 9.266 10.060 -0.794 RESID 35 (H): N 124.263 124.263 120.783 3.480 RESID 35 (H): HA 3.885 3.885 5.071 -1.186 RESID 35 (H): C 178.636 178.636 175.481 3.155 RESID 35 (H): CA 54.788 54.788 54.644 0.144 RESID 35 (H): CB 32.272 32.272 31.643 0.629 RESID 35 (H): H 7.644 7.644 9.019 -1.375 RESID 36 (V): N 123.179 123.179 123.135 0.044 RESID 36 (V): HA 3.669 3.669 3.751 -0.082 RESID 36 (V): C 176.537 176.537 177.021 -0.484 RESID 36 (V): CA 64.572 64.572 65.698 -1.127 RESID 36 (V): CB 31.914 31.914 32.150 -0.236 RESID 36 (V): H 8.503 8.503 8.860 -0.357 RESID 37 (I): N 120.710 120.710 117.782 2.928 RESID 37 (I): HA 4.113 4.113 3.789 0.324 RESID 37 (I): C 178.177 178.177 177.887 0.290 RESID 37 (I): CA 62.557 62.557 64.772 -2.216 RESID 37 (I): CB 38.116 38.116 37.657 0.459 RESID 37 (I): H 8.845 8.845 8.343 0.502 RESID 38 (T): N 112.090 112.090 110.766 1.324 RESID 38 (T): HA 3.939 3.939 4.150 -0.211 RESID 38 (T): C 176.610 176.610 174.837 1.773 RESID 38 (T): CA 63.049 63.049 63.395 -0.346 RESID 38 (T): CB 69.301 69.301 68.854 0.447 RESID 38 (T): H 8.889 8.889 8.295 0.594 RESID 39 (R): N 113.685 113.685 117.303 -3.618 RESID 39 (R): HA 3.932 3.932 4.096 -0.164 RESID 39 (R): C 174.683 174.683 174.382 0.301 RESID 39 (R): CA 56.784 56.784 57.293 -0.509 RESID 39 (R): CB 25.977 25.977 26.761 -0.784 RESID 39 (R): H 8.059 8.059 7.947 0.112 RESID 40 (Q): N 118.874 118.874 116.603 2.271 RESID 40 (Q): HA 4.235 4.235 5.210 -0.975 RESID 40 (Q): C 174.846 174.846 174.731 0.115 RESID 40 (Q): CA 56.092 56.092 54.263 1.829 RESID 40 (Q): CB 29.485 29.485 33.698 -4.213 RESID 40 (Q): H 7.689 7.689 7.757 -0.068 RESID 41 (T): N 110.442 110.442 115.934 -5.492 RESID 41 (T): HA 5.789 5.789 5.040 0.749 RESID 41 (T): C 174.892 174.892 172.416 2.476 RESID 41 (T): CA 59.109 59.109 59.170 -0.061 RESID 41 (T): CB 73.064 73.064 70.576 2.488 RESID 41 (T): H 8.149 8.149 8.045 0.104 RESID 42 (Q): N 113.851 113.851 124.655 -10.804 RESID 42 (Q): HA 4.309 4.309 4.725 -0.416 RESID 42 (Q): C 174.849 174.849 176.216 -1.367 RESID 42 (Q): CA 55.340 55.340 54.493 0.847 RESID 42 (Q): CB 32.221 32.221 30.989 1.232 RESID 42 (Q): H 9.092 9.092 8.843 0.249 RESID 43 (W): N 120.309 120.309 122.979 -2.670 RESID 43 (W): C 176.109 176.109 175.491 0.618 RESID 43 (W): CA 59.210 59.210 57.774 1.436 RESID 43 (W): CB 31.257 31.257 29.403 1.854 RESID 43 (W): H 8.988 8.988 8.423 0.565 RESID 44 (D): N 116.214 116.214 120.158 -3.944 RESID 44 (D): HA 5.048 5.048 4.806 0.242 RESID 44 (D): CA 51.638 51.638 53.748 -2.110 RESID 44 (D): CB 40.185 40.185 39.387 0.798 RESID 44 (D): H 7.806 7.806 7.384 0.422 RESID 46 (P): HA 3.744 3.744 4.493 -0.749 RESID 46 (P): C 175.368 175.368 176.573 -1.205 RESID 46 (P): CA 61.186 61.186 62.309 -1.123 RESID 46 (P): CB 30.471 30.471 32.427 -1.956 RESID 47 (T): N 112.549 112.549 112.162 0.387 RESID 47 (T): HA 4.140 4.140 4.358 -0.218 RESID 47 (T): C 174.132 174.132 174.356 -0.224 RESID 47 (T): CA 60.809 60.809 61.956 -1.147 RESID 47 (T): CB 70.206 70.206 68.361 1.845 RESID 47 (T): H 7.706 7.706 8.167 -0.461 RESID 48 (W): N 123.411 123.411 127.087 -3.676 RESID 48 (W): HA 4.340 4.340 4.540 -0.200 RESID 48 (W): C 175.852 175.852 175.948 -0.096 RESID 48 (W): CA 57.750 57.750 58.327 -0.577 RESID 48 (W): CB 29.261 29.261 30.276 -1.015 RESID 48 (W): H 8.432 8.432 8.925 -0.493 RESID 49 (E): N 123.053 123.053 118.668 4.385 RESID 49 (E): HA 4.157 4.157 4.590 -0.433 RESID 49 (E): C 175.724 175.724 175.145 0.579 RESID 49 (E): CA 56.016 56.016 55.233 0.784 RESID 49 (E): CB 30.509 30.509 31.957 -1.448 RESID 49 (E): H 8.246 8.246 8.241 0.005 RESID 50 (S): N 118.135 118.135 117.394 0.741 RESID 50 (S): HA 4.436 4.436 4.858 -0.422 RESID 50 (S): CA 56.119 56.119 56.045 0.074 RESID 50 (S): CB 63.309 63.309 64.174 -0.865 RESID 50 (S): H 8.228 8.228 8.223 0.005 RESID 51 (P): HA 4.299 4.299 4.468 -0.169 RESID 51 (P): C 177.365 177.365 177.932 -0.567 RESID 51 (P): CA 63.458 63.458 62.470 0.988 RESID 51 (P): CB 32.004 32.004 32.279 -0.275 RESID 52 (G): N 109.163 109.163 106.807 2.356 RESID 52 (G): C 173.865 173.865 175.374 -1.509 RESID 52 (G): CA 45.040 45.040 46.537 -1.497 RESID 52 (G): H 8.309 8.309 8.373 -0.064 RESID 53 (D): N 120.553 120.553 119.851 0.702 RESID 53 (D): HA 4.507 4.507 4.476 0.031 RESID 53 (D): C 176.049 176.049 177.008 -0.959 RESID 53 (D): CA 54.385 54.385 55.880 -1.495 RESID 53 (D): CB 41.202 41.202 40.855 0.347 RESID 53 (D): H 8.175 8.175 8.219 -0.044 RESID 54 (D): N 119.209 119.209 118.160 1.049 RESID 54 (D): HA 4.483 4.483 4.599 -0.117 RESID 54 (D): C 175.804 175.804 175.657 0.147 RESID 54 (D): CA 54.197 54.197 54.576 -0.379 RESID 54 (D): CB 40.934 40.934 41.637 -0.703 RESID 54 (D): H 8.287 8.287 8.179 0.108 RESID 55 (A): N 124.837 124.837 119.622 5.215 RESID 55 (A): HA 4.186 4.186 4.550 -0.364 RESID 55 (A): C 176.839 176.839 175.446 1.393 RESID 55 (A): CA 52.271 52.271 51.699 0.572 RESID 55 (A): CB 19.294 19.294 21.148 -1.855 RESID 55 (A): H 8.119 8.119 7.346 0.773 N HA C CA CB H RESID 3 (D): 2.785 -0.137 0.599 -1.105 -0.346 -0.230 RESID 4 (L): 7.253 -0.362 ----- 2.062 0.854 0.552 RESID 7 (P): ----- -0.284 -1.317 -0.643 -0.685 ----- RESID 8 (S): -0.426 -0.924 ----- 1.027 -0.503 -0.518 RESID 14 (T): ----- ----- 0.050 ----- ----- ----- RESID 15 (I): 6.883 0.289 0.496 -1.042 0.785 0.450 RESID 16 (V): 6.118 0.224 1.462 0.175 -0.070 0.487 RESID 17 (L): 5.984 -0.009 ----- 1.389 -0.406 0.696 RESID 19 (P): ----- -0.198 0.392 -0.429 0.273 ----- RESID 20 (N): -3.153 -0.546 -3.578 1.049 -1.199 0.405 RESID 21 (W): -1.207 0.443 -0.136 0.755 1.531 -0.295 RESID 22 (K): 2.279 -0.424 -1.138 0.534 1.454 0.025 RESID 23 (T): -5.927 -0.267 2.274 -0.913 1.260 -0.817 RESID 24 (A): -3.565 -0.262 0.138 -1.008 0.608 -0.497 RESID 25 (R): -4.802 0.469 1.924 -0.603 0.079 -0.259 RESID 26 (D): 2.103 -0.162 ----- -0.238 -0.688 0.463 RESID 27 (P): ----- 0.009 -0.370 1.116 0.131 ----- RESID 28 (E): -3.512 0.027 ----- 0.125 1.772 0.081 RESID 29 (G): 0.380 ----- 1.282 -0.423 ----- 0.601 RESID 30 (K): 4.507 ----- 1.535 3.086 -1.161 1.275 RESID 31 (I): -0.122 0.227 -0.281 1.413 0.593 0.014 RESID 32 (Y): -2.143 0.164 -1.434 0.762 -0.740 -0.086 RESID 33 (Y): -0.276 -0.349 0.691 -0.015 0.657 0.265 RESID 34 (Y): -0.889 0.618 -3.270 1.556 3.631 -0.794 RESID 35 (H): 3.480 -1.186 3.155 0.144 0.629 -1.375 RESID 36 (V): 0.044 -0.082 -0.484 -1.127 -0.236 -0.357 RESID 37 (I): 2.928 0.324 0.290 -2.216 0.459 0.502 RESID 38 (T): 1.324 -0.211 1.773 -0.346 0.447 0.594 RESID 39 (R): -3.618 -0.164 0.301 -0.509 -0.784 0.112 RESID 40 (Q): 2.271 -0.975 0.115 1.829 -4.213 -0.068 RESID 41 (T): -5.492 0.749 2.476 -0.061 2.488 0.104 RESID 42 (Q): -10.804 -0.416 -1.367 0.847 1.232 0.249 RESID 43 (W): -2.670 ----- 0.618 1.436 1.854 0.565 RESID 44 (D): -3.944 0.242 ----- -2.110 0.798 0.422 RESID 46 (P): ----- -0.749 -1.205 -1.123 -1.956 ----- RESID 47 (T): 0.387 -0.218 -0.224 -1.147 1.845 -0.461 RESID 48 (W): -3.676 -0.200 -0.096 -0.577 -1.015 -0.493 RESID 49 (E): 4.385 -0.433 0.579 0.784 -1.448 0.005 RESID 50 (S): 0.741 -0.422 ----- 0.074 -0.865 0.005 RESID 51 (P): ----- -0.169 -0.567 0.988 -0.275 ----- RESID 52 (G): 2.356 ----- -1.509 -1.497 ----- -0.064 RESID 53 (D): 0.702 0.031 -0.959 -1.495 0.347 -0.044 RESID 54 (D): 1.049 -0.117 0.147 -0.379 -0.703 0.108 RESID 55 (A): 5.215 -0.364 1.393 0.572 -1.855 0.773 DATA CS_STAT_INFO N RMS: 3.911 ppm Count: 39 Average Difference: -0.247 +/- 3.955 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 44 Average Difference: 0.111 +/- 0.417 ppm DATA CS_STAT_INFO C RMS: 1.413 ppm Count: 38 Average Difference: -0.067 +/- 1.430 ppm DATA CS_STAT_INFO CA RMS: 1.174 ppm Count: 44 Average Difference: -0.018 +/- 1.187 ppm DATA CS_STAT_INFO CB RMS: 1.347 ppm Count: 42 Average Difference: -0.120 +/- 1.358 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 39 Average Difference: -0.045 +/- 0.521 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.587 117.587 117.003 0.584 RESID 2 (S): HA 4.412 4.412 4.542 -0.130 RESID 2 (S): C 173.921 173.921 174.683 -0.762 RESID 2 (S): CA 58.253 58.253 60.676 -2.423 RESID 2 (S): CB 63.958 63.958 63.657 0.301 RESID 2 (S): H 8.036 8.036 9.026 -0.990 RESID 3 (D): N 122.646 122.646 119.909 2.737 RESID 3 (D): HA 4.531 4.531 4.634 -0.103 RESID 3 (D): C 175.710 175.710 175.353 0.357 RESID 3 (D): CA 54.099 54.099 55.869 -1.770 RESID 3 (D): CB 41.079 41.079 41.592 -0.513 RESID 3 (D): H 8.453 8.453 8.708 -0.255 RESID 4 (L): N 123.784 123.784 120.074 3.710 RESID 4 (L): HA 4.473 4.473 4.963 -0.490 RESID 4 (L): CA 52.953 52.953 51.751 1.202 RESID 4 (L): CB 41.653 41.653 44.928 -3.276 RESID 4 (L): H 8.178 8.178 7.617 0.561 RESID 7 (P): HA 4.448 4.448 4.282 0.166 RESID 7 (P): C 174.930 174.930 176.116 -1.186 RESID 7 (P): CA 61.363 61.363 62.685 -1.322 RESID 7 (P): CB 32.014 32.014 31.795 0.219 RESID 8 (S): N 116.891 116.891 116.531 0.360 RESID 8 (S): HA 3.980 3.980 4.891 -0.911 RESID 8 (S): CA 57.703 57.703 55.302 2.401 RESID 8 (S): CB 62.241 62.241 63.984 -1.743 RESID 8 (S): H 8.281 8.281 8.724 -0.443 RESID 14 (T): C 175.383 175.383 175.096 0.287 RESID 15 (I): N 126.726 126.726 122.146 4.580 RESID 15 (I): HA 4.075 4.075 3.926 0.149 RESID 15 (I): C 175.223 175.223 176.146 -0.923 RESID 15 (I): CA 60.716 60.716 61.054 -0.338 RESID 15 (I): CB 38.878 38.878 38.604 0.274 RESID 15 (I): H 8.344 8.344 7.541 0.803 RESID 16 (V): N 128.233 128.233 126.789 1.444 RESID 16 (V): HA 4.041 4.041 4.014 0.027 RESID 16 (V): C 175.413 175.413 174.255 1.158 RESID 16 (V): CA 61.884 61.884 62.108 -0.223 RESID 16 (V): CB 32.472 32.472 32.934 -0.462 RESID 16 (V): H 8.374 8.374 8.065 0.309 RESID 17 (L): N 128.084 128.084 121.608 6.476 RESID 17 (L): HA 4.482 4.482 4.453 0.029 RESID 17 (L): CA 52.176 52.176 51.255 0.921 RESID 17 (L): CB 42.034 42.034 42.438 -0.404 RESID 17 (L): H 8.488 8.488 7.859 0.628 RESID 19 (P): HA 4.110 4.110 4.127 -0.017 RESID 19 (P): C 176.801 176.801 177.260 -0.459 RESID 19 (P): CA 63.788 63.788 64.425 -0.637 RESID 19 (P): CB 31.976 31.976 32.044 -0.068 RESID 20 (N): N 111.397 111.397 115.073 -3.676 RESID 20 (N): HA 3.898 3.898 4.417 -0.519 RESID 20 (N): C 172.167 172.167 175.638 -3.471 RESID 20 (N): CA 55.054 55.054 54.954 0.100 RESID 20 (N): CB 36.712 36.712 38.117 -1.405 RESID 20 (N): H 8.516 8.516 8.200 0.316 RESID 21 (W): N 117.522 117.522 120.884 -3.362 RESID 21 (W): HA 5.006 5.006 4.713 0.293 RESID 21 (W): C 175.534 175.534 174.922 0.612 RESID 21 (W): CA 57.056 57.056 56.631 0.425 RESID 21 (W): CB 31.558 31.558 32.342 -0.784 RESID 21 (W): H 7.317 7.317 7.489 -0.172 RESID 22 (K): N 121.530 121.530 119.259 2.271 RESID 22 (K): HA 4.457 4.457 4.559 -0.102 RESID 22 (K): C 174.479 174.479 175.262 -0.783 RESID 22 (K): CA 54.265 54.265 54.372 -0.107 RESID 22 (K): CB 37.342 37.342 34.297 3.045 RESID 22 (K): H 8.947 8.947 8.257 0.690 RESID 23 (T): N 108.162 108.162 114.344 -6.182 RESID 23 (T): HA 4.961 4.961 4.792 0.169 RESID 23 (T): C 175.581 175.581 173.320 2.261 RESID 23 (T): CA 59.375 59.375 60.211 -0.836 RESID 23 (T): CB 71.708 71.708 69.249 2.459 RESID 23 (T): H 7.700 7.700 8.080 -0.380 RESID 24 (A): N 124.178 124.178 127.625 -3.447 RESID 24 (A): HA 4.243 4.243 4.454 -0.211 RESID 24 (A): C 173.562 173.562 174.098 -0.536 RESID 24 (A): CA 50.533 50.533 52.062 -1.529 RESID 24 (A): CB 21.856 21.856 21.133 0.723 RESID 24 (A): H 8.265 8.265 8.890 -0.625 RESID 25 (R): N 115.093 115.093 117.974 -2.881 RESID 25 (R): HA 5.222 5.222 4.938 0.284 RESID 25 (R): C 176.749 176.749 174.940 1.809 RESID 25 (R): CA 53.777 53.777 54.540 -0.763 RESID 25 (R): CB 33.601 33.601 32.729 0.872 RESID 25 (R): H 7.866 7.866 8.329 -0.463 RESID 26 (D): N 126.621 126.621 120.037 6.584 RESID 26 (D): HA 4.849 4.849 5.063 -0.214 RESID 26 (D): CA 52.625 52.625 52.513 0.112 RESID 26 (D): CB 40.594 40.594 41.685 -1.091 RESID 26 (D): H 9.377 9.377 8.802 0.575 RESID 27 (P): HA 4.305 4.305 4.267 0.038 RESID 27 (P): C 176.323 176.323 176.707 -0.384 RESID 27 (P): CA 65.656 65.656 64.337 1.319 RESID 27 (P): CB 31.959 31.959 31.958 0.001 RESID 28 (E): N 115.086 115.086 118.995 -3.909 RESID 28 (E): HA 4.344 4.344 4.335 0.009 RESID 28 (E): CA 55.671 55.671 55.548 0.123 RESID 28 (E): CB 30.313 30.313 28.384 1.929 RESID 28 (E): H 7.933 7.933 8.129 -0.196 RESID 29 (G): N 108.180 108.180 107.362 0.818 RESID 29 (G): C 174.929 174.929 173.665 1.264 RESID 29 (G): CA 45.348 45.348 45.800 -0.452 RESID 29 (G): H 8.429 8.429 7.686 0.743 RESID 30 (K): N 124.331 124.331 119.971 4.360 RESID 30 (K): C 176.537 176.537 174.819 1.718 RESID 30 (K): CA 57.723 57.723 55.358 2.365 RESID 30 (K): CB 32.465 32.465 33.489 -1.024 RESID 30 (K): H 8.895 8.895 7.701 1.194 RESID 31 (I): N 125.574 125.574 125.574 0.000 RESID 31 (I): HA 4.201 4.201 4.156 0.045 RESID 31 (I): C 174.866 174.866 175.519 -0.653 RESID 31 (I): CA 61.221 61.221 59.553 1.667 RESID 31 (I): CB 39.168 39.168 38.781 0.387 RESID 31 (I): H 8.398 8.398 8.350 0.048 RESID 32 (Y): N 120.913 120.913 122.944 -2.031 RESID 32 (Y): HA 4.944 4.944 5.315 -0.371 RESID 32 (Y): C 171.083 171.083 173.491 -2.408 RESID 32 (Y): CA 55.654 55.654 55.854 -0.200 RESID 32 (Y): CB 39.566 39.566 41.013 -1.447 RESID 32 (Y): H 8.613 8.613 8.881 -0.268 RESID 33 (Y): N 116.422 116.422 118.006 -1.584 RESID 33 (Y): HA 5.290 5.290 4.781 0.509 RESID 33 (Y): C 175.406 175.406 174.499 0.907 RESID 33 (Y): CA 56.476 56.476 57.377 -0.901 RESID 33 (Y): CB 41.891 41.891 40.979 0.912 RESID 33 (Y): H 8.644 8.644 8.664 -0.020 RESID 34 (Y): N 117.976 117.976 123.745 -5.769 RESID 34 (Y): HA 5.954 5.954 5.557 0.397 RESID 34 (Y): C 170.962 170.962 174.036 -3.074 RESID 34 (Y): CA 55.440 55.440 55.773 -0.333 RESID 34 (Y): CB 43.569 43.569 42.450 1.119 RESID 34 (Y): H 9.266 9.266 9.297 -0.031 RESID 35 (H): N 124.263 124.263 125.109 -0.846 RESID 35 (H): HA 3.885 3.885 5.059 -1.174 RESID 35 (H): C 178.636 178.636 175.027 3.609 RESID 35 (H): CA 54.788 54.788 54.542 0.246 RESID 35 (H): CB 32.272 32.272 33.197 -0.925 RESID 35 (H): H 7.644 7.644 9.443 -1.799 RESID 36 (V): N 123.179 123.179 121.873 1.306 RESID 36 (V): HA 3.669 3.669 3.812 -0.143 RESID 36 (V): C 176.537 176.537 177.090 -0.553 RESID 36 (V): CA 64.572 64.572 64.784 -0.212 RESID 36 (V): CB 31.914 31.914 31.535 0.379 RESID 36 (V): H 8.503 8.503 8.803 -0.300 RESID 37 (I): N 120.710 120.710 118.719 1.991 RESID 37 (I): HA 4.113 4.113 3.881 0.232 RESID 37 (I): C 178.177 178.177 177.247 0.930 RESID 37 (I): CA 62.557 62.557 63.428 -0.871 RESID 37 (I): CB 38.116 38.116 37.492 0.624 RESID 37 (I): H 8.845 8.845 8.312 0.533 RESID 38 (T): N 112.090 112.090 108.105 3.985 RESID 38 (T): HA 3.939 3.939 4.187 -0.248 RESID 38 (T): C 176.610 176.610 175.468 1.142 RESID 38 (T): CA 63.049 63.049 62.606 0.443 RESID 38 (T): CB 69.301 69.301 69.318 -0.017 RESID 38 (T): H 8.889 8.889 8.064 0.825 RESID 39 (R): N 113.685 113.685 116.542 -2.857 RESID 39 (R): HA 3.932 3.932 4.195 -0.263 RESID 39 (R): C 174.683 174.683 174.286 0.397 RESID 39 (R): CA 56.784 56.784 57.197 -0.413 RESID 39 (R): CB 25.977 25.977 27.115 -1.138 RESID 39 (R): H 8.059 8.059 7.917 0.142 RESID 40 (Q): N 118.874 118.874 116.793 2.081 RESID 40 (Q): HA 4.235 4.235 5.555 -1.320 RESID 40 (Q): C 174.846 174.846 175.223 -0.377 RESID 40 (Q): CA 56.092 56.092 53.850 2.242 RESID 40 (Q): CB 29.485 29.485 33.497 -4.012 RESID 40 (Q): H 7.689 7.689 8.025 -0.336 RESID 41 (T): N 110.442 110.442 114.447 -4.005 RESID 41 (T): HA 5.789 5.789 5.441 0.348 RESID 41 (T): C 174.892 174.892 174.277 0.615 RESID 41 (T): CA 59.109 59.109 60.041 -0.932 RESID 41 (T): CB 73.064 73.064 69.951 3.113 RESID 41 (T): H 8.149 8.149 8.508 -0.359 RESID 42 (Q): N 113.851 113.851 126.409 -12.558 RESID 42 (Q): HA 4.309 4.309 4.577 -0.268 RESID 42 (Q): C 174.849 174.849 174.980 -0.131 RESID 42 (Q): CA 55.340 55.340 54.571 0.769 RESID 42 (Q): CB 32.221 32.221 30.814 1.407 RESID 42 (Q): H 9.092 9.092 9.205 -0.113 RESID 43 (W): N 120.309 120.309 125.627 -5.318 RESID 43 (W): C 176.109 176.109 175.427 0.682 RESID 43 (W): CA 59.210 59.210 58.112 1.098 RESID 43 (W): CB 31.257 31.257 29.386 1.871 RESID 43 (W): H 8.988 8.988 8.203 0.785 RESID 44 (D): N 116.214 116.214 120.503 -4.289 RESID 44 (D): HA 5.048 5.048 4.676 0.372 RESID 44 (D): CA 51.638 51.638 54.286 -2.648 RESID 44 (D): CB 40.185 40.185 39.209 0.977 RESID 44 (D): H 7.806 7.806 7.484 0.322 RESID 46 (P): HA 3.744 3.744 4.519 -0.775 RESID 46 (P): C 175.368 175.368 176.691 -1.323 RESID 46 (P): CA 61.186 61.186 62.461 -1.275 RESID 46 (P): CB 30.471 30.471 32.437 -1.966 RESID 47 (T): N 112.549 112.549 115.183 -2.634 RESID 47 (T): HA 4.140 4.140 4.536 -0.396 RESID 47 (T): C 174.132 174.132 175.994 -1.862 RESID 47 (T): CA 60.809 60.809 62.353 -1.544 RESID 47 (T): CB 70.206 70.206 69.175 1.031 RESID 47 (T): H 7.706 7.706 8.341 -0.635 RESID 48 (W): N 123.411 123.411 126.839 -3.428 RESID 48 (W): HA 4.340 4.340 4.822 -0.482 RESID 48 (W): C 175.852 175.852 175.836 0.016 RESID 48 (W): CA 57.750 57.750 57.503 0.247 RESID 48 (W): CB 29.261 29.261 29.790 -0.529 RESID 48 (W): H 8.432 8.432 9.056 -0.624 RESID 49 (E): N 123.053 123.053 118.601 4.452 RESID 49 (E): HA 4.157 4.157 4.279 -0.122 RESID 49 (E): C 175.724 175.724 174.395 1.329 RESID 49 (E): CA 56.016 56.016 54.911 1.105 RESID 49 (E): CB 30.509 30.509 32.540 -2.031 RESID 49 (E): H 8.246 8.246 7.053 1.193 RESID 50 (S): N 118.135 118.135 116.721 1.414 RESID 50 (S): HA 4.436 4.436 4.727 -0.291 RESID 50 (S): CA 56.119 56.119 55.974 0.145 RESID 50 (S): CB 63.309 63.309 64.580 -1.271 RESID 50 (S): H 8.228 8.228 8.168 0.060 RESID 51 (P): HA 4.299 4.299 4.395 -0.096 RESID 51 (P): C 177.365 177.365 178.680 -1.315 RESID 51 (P): CA 63.458 63.458 63.314 0.144 RESID 51 (P): CB 32.004 32.004 31.931 0.073 RESID 52 (G): N 109.163 109.163 106.091 3.072 RESID 52 (G): C 173.865 173.865 175.727 -1.862 RESID 52 (G): CA 45.040 45.040 46.712 -1.672 RESID 52 (G): H 8.309 8.309 8.375 -0.066 RESID 53 (D): N 120.553 120.553 119.426 1.127 RESID 53 (D): HA 4.507 4.507 4.416 0.091 RESID 53 (D): C 176.049 176.049 177.058 -1.009 RESID 53 (D): CA 54.385 54.385 56.154 -1.769 RESID 53 (D): CB 41.202 41.202 40.875 0.327 RESID 53 (D): H 8.175 8.175 8.175 0.000 RESID 54 (D): N 119.209 119.209 118.782 0.427 RESID 54 (D): HA 4.483 4.483 4.577 -0.094 RESID 54 (D): C 175.804 175.804 176.376 -0.572 RESID 54 (D): CA 54.197 54.197 54.782 -0.585 RESID 54 (D): CB 40.934 40.934 42.350 -1.416 RESID 54 (D): H 8.287 8.287 7.690 0.597 RESID 55 (A): N 124.837 124.837 119.532 5.305 RESID 55 (A): HA 4.186 4.186 4.277 -0.091 RESID 55 (A): C 176.839 176.839 176.167 0.672 RESID 55 (A): CA 52.271 52.271 52.110 0.161 RESID 55 (A): CB 19.294 19.294 18.131 1.163 RESID 55 (A): H 8.119 8.119 7.562 0.557 N HA C CA CB H RESID 3 (D): 2.737 -0.103 0.357 -1.770 -0.513 -0.255 RESID 4 (L): 3.710 -0.490 ----- 1.202 -3.276 0.561 RESID 7 (P): ----- 0.166 -1.186 -1.322 0.219 ----- RESID 8 (S): 0.360 -0.911 ----- 2.401 -1.743 -0.443 RESID 14 (T): ----- ----- 0.287 ----- ----- ----- RESID 15 (I): 4.580 0.149 -0.923 -0.338 0.274 0.803 RESID 16 (V): 1.444 0.027 1.158 -0.223 -0.462 0.309 RESID 17 (L): 6.476 0.029 ----- 0.921 -0.404 0.628 RESID 19 (P): ----- -0.017 -0.459 -0.637 -0.068 ----- RESID 20 (N): -3.676 -0.519 -3.471 0.100 -1.405 0.316 RESID 21 (W): -3.362 0.293 0.612 0.425 -0.784 -0.172 RESID 22 (K): 2.271 -0.102 -0.783 -0.107 3.045 0.690 RESID 23 (T): -6.182 0.169 2.261 -0.836 2.459 -0.380 RESID 24 (A): -3.447 -0.211 -0.536 -1.529 0.723 -0.625 RESID 25 (R): -2.881 0.284 1.809 -0.763 0.872 -0.463 RESID 26 (D): 6.584 -0.214 ----- 0.112 -1.091 0.575 RESID 27 (P): ----- 0.038 -0.384 1.319 0.001 ----- RESID 28 (E): -3.909 0.009 ----- 0.123 1.929 -0.196 RESID 29 (G): 0.818 ----- 1.264 -0.452 ----- 0.743 RESID 30 (K): 4.360 ----- 1.718 2.365 -1.024 1.194 RESID 31 (I): 0.000 0.045 -0.653 1.667 0.387 0.048 RESID 32 (Y): -2.031 -0.371 -2.408 -0.200 -1.447 -0.268 RESID 33 (Y): -1.584 0.509 0.907 -0.901 0.912 -0.020 RESID 34 (Y): -5.769 0.397 -3.074 -0.333 1.119 -0.031 RESID 35 (H): -0.846 -1.174 3.609 0.246 -0.925 -1.799 RESID 36 (V): 1.306 -0.143 -0.553 -0.212 0.379 -0.300 RESID 37 (I): 1.991 0.232 0.930 -0.871 0.624 0.533 RESID 38 (T): 3.985 -0.248 1.142 0.443 -0.017 0.825 RESID 39 (R): -2.857 -0.263 0.397 -0.413 -1.138 0.142 RESID 40 (Q): 2.081 -1.320 -0.377 2.242 -4.012 -0.336 RESID 41 (T): -4.005 0.348 0.615 -0.932 3.113 -0.359 RESID 42 (Q): -12.558 -0.268 -0.131 0.769 1.407 -0.113 RESID 43 (W): -5.318 ----- 0.682 1.098 1.871 0.785 RESID 44 (D): -4.289 0.372 ----- -2.648 0.977 0.322 RESID 46 (P): ----- -0.775 -1.323 -1.275 -1.966 ----- RESID 47 (T): -2.634 -0.396 -1.862 -1.544 1.031 -0.635 RESID 48 (W): -3.428 -0.482 0.016 0.247 -0.529 -0.624 RESID 49 (E): 4.452 -0.122 1.329 1.105 -2.031 1.193 RESID 50 (S): 1.414 -0.291 ----- 0.145 -1.271 0.060 RESID 51 (P): ----- -0.096 -1.315 0.144 0.073 ----- RESID 52 (G): 3.072 ----- -1.862 -1.672 ----- -0.066 RESID 53 (D): 1.127 0.091 -1.009 -1.769 0.327 0.000 RESID 54 (D): 0.427 -0.094 -0.572 -0.585 -1.416 0.597 RESID 55 (A): 5.305 -0.091 0.672 0.161 1.163 0.557 DATA CS_STAT_INFO N RMS: 4.013 ppm Count: 39 Average Difference: 0.249 +/- 4.058 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 44 Average Difference: 0.113 +/- 0.403 ppm DATA CS_STAT_INFO C RMS: 1.434 ppm Count: 38 Average Difference: 0.102 +/- 1.450 ppm DATA CS_STAT_INFO CA RMS: 1.188 ppm Count: 44 Average Difference: 0.148 +/- 1.192 ppm DATA CS_STAT_INFO CB RMS: 1.491 ppm Count: 42 Average Difference: 0.055 +/- 1.509 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 39 Average Difference: -0.072 +/- 0.617 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.587 117.587 114.614 2.973 RESID 2 (S): HA 4.412 4.412 4.115 0.297 RESID 2 (S): C 173.921 173.921 174.281 -0.360 RESID 2 (S): CA 58.253 58.253 60.247 -1.994 RESID 2 (S): CB 63.958 63.958 63.547 0.411 RESID 2 (S): H 8.036 8.036 7.164 0.872 RESID 3 (D): N 122.646 122.646 119.575 3.071 RESID 3 (D): HA 4.531 4.531 4.565 -0.034 RESID 3 (D): C 175.710 175.710 175.170 0.540 RESID 3 (D): CA 54.099 54.099 54.780 -0.681 RESID 3 (D): CB 41.079 41.079 41.386 -0.307 RESID 3 (D): H 8.453 8.453 7.726 0.727 RESID 4 (L): N 123.784 123.784 119.120 4.664 RESID 4 (L): HA 4.473 4.473 4.723 -0.250 RESID 4 (L): CA 52.953 52.953 51.541 1.412 RESID 4 (L): CB 41.653 41.653 45.221 -3.568 RESID 4 (L): H 8.178 8.178 7.243 0.935 RESID 7 (P): HA 4.448 4.448 4.680 -0.232 RESID 7 (P): C 174.930 174.930 175.935 -1.005 RESID 7 (P): CA 61.363 61.363 62.444 -1.081 RESID 7 (P): CB 32.014 32.014 32.960 -0.946 RESID 8 (S): N 116.891 116.891 116.358 0.533 RESID 8 (S): HA 3.980 3.980 4.980 -1.000 RESID 8 (S): CA 57.703 57.703 55.383 2.320 RESID 8 (S): CB 62.241 62.241 63.909 -1.668 RESID 8 (S): H 8.281 8.281 8.175 0.106 RESID 14 (T): C 175.383 175.383 175.328 0.055 RESID 15 (I): N 126.726 126.726 122.924 3.802 RESID 15 (I): HA 4.075 4.075 3.976 0.099 RESID 15 (I): C 175.223 175.223 175.313 -0.090 RESID 15 (I): CA 60.716 60.716 60.349 0.367 RESID 15 (I): CB 38.878 38.878 38.783 0.094 RESID 15 (I): H 8.344 8.344 7.622 0.722 RESID 16 (V): N 128.233 128.233 128.423 -0.190 RESID 16 (V): HA 4.041 4.041 4.223 -0.182 RESID 16 (V): C 175.413 175.413 175.472 -0.059 RESID 16 (V): CA 61.884 61.884 62.210 -0.326 RESID 16 (V): CB 32.472 32.472 32.759 -0.287 RESID 16 (V): H 8.374 8.374 8.137 0.237 RESID 17 (L): N 128.084 128.084 123.242 4.842 RESID 17 (L): HA 4.482 4.482 4.633 -0.151 RESID 17 (L): CA 52.176 52.176 51.708 0.468 RESID 17 (L): CB 42.034 42.034 43.676 -1.642 RESID 17 (L): H 8.488 8.488 8.324 0.164 RESID 19 (P): HA 4.110 4.110 4.567 -0.457 RESID 19 (P): C 176.801 176.801 177.565 -0.764 RESID 19 (P): CA 63.788 63.788 64.555 -0.767 RESID 19 (P): CB 31.976 31.976 31.889 0.087 RESID 20 (N): N 111.397 111.397 116.030 -4.633 RESID 20 (N): HA 3.898 3.898 4.608 -0.710 RESID 20 (N): C 172.167 172.167 175.640 -3.473 RESID 20 (N): CA 55.054 55.054 55.242 -0.188 RESID 20 (N): CB 36.712 36.712 38.547 -1.835 RESID 20 (N): H 8.516 8.516 8.383 0.133 RESID 21 (W): N 117.522 117.522 119.756 -2.234 RESID 21 (W): HA 5.006 5.006 4.638 0.368 RESID 21 (W): C 175.534 175.534 174.459 1.075 RESID 21 (W): CA 57.056 57.056 56.505 0.551 RESID 21 (W): CB 31.558 31.558 31.347 0.211 RESID 21 (W): H 7.317 7.317 7.465 -0.148 RESID 22 (K): N 121.530 121.530 116.431 5.099 RESID 22 (K): HA 4.457 4.457 4.533 -0.076 RESID 22 (K): C 174.479 174.479 175.293 -0.814 RESID 22 (K): CA 54.265 54.265 53.360 0.905 RESID 22 (K): CB 37.342 37.342 35.084 2.258 RESID 22 (K): H 8.947 8.947 6.964 1.983 RESID 23 (T): N 108.162 108.162 114.086 -5.924 RESID 23 (T): HA 4.961 4.961 4.854 0.107 RESID 23 (T): C 175.581 175.581 173.311 2.270 RESID 23 (T): CA 59.375 59.375 60.385 -1.010 RESID 23 (T): CB 71.708 71.708 69.546 2.162 RESID 23 (T): H 7.700 7.700 7.945 -0.245 RESID 24 (A): N 124.178 124.178 128.981 -4.803 RESID 24 (A): HA 4.243 4.243 4.519 -0.276 RESID 24 (A): C 173.562 173.562 174.409 -0.847 RESID 24 (A): CA 50.533 50.533 51.709 -1.176 RESID 24 (A): CB 21.856 21.856 20.795 1.061 RESID 24 (A): H 8.265 8.265 9.032 -0.767 RESID 25 (R): N 115.093 115.093 119.205 -4.112 RESID 25 (R): HA 5.222 5.222 4.985 0.237 RESID 25 (R): C 176.749 176.749 174.714 2.035 RESID 25 (R): CA 53.777 53.777 54.130 -0.353 RESID 25 (R): CB 33.601 33.601 32.592 1.010 RESID 25 (R): H 7.866 7.866 8.251 -0.385 RESID 26 (D): N 126.621 126.621 120.432 6.189 RESID 26 (D): HA 4.849 4.849 5.051 -0.202 RESID 26 (D): CA 52.625 52.625 52.356 0.269 RESID 26 (D): CB 40.594 40.594 41.477 -0.882 RESID 26 (D): H 9.377 9.377 8.503 0.874 RESID 27 (P): HA 4.305 4.305 4.306 -0.001 RESID 27 (P): C 176.323 176.323 176.434 -0.111 RESID 27 (P): CA 65.656 65.656 64.777 0.879 RESID 27 (P): CB 31.959 31.959 31.909 0.050 RESID 28 (E): N 115.086 115.086 118.738 -3.652 RESID 28 (E): HA 4.344 4.344 4.302 0.042 RESID 28 (E): CA 55.671 55.671 55.055 0.616 RESID 28 (E): CB 30.313 30.313 28.141 2.172 RESID 28 (E): H 7.933 7.933 7.776 0.157 RESID 29 (G): N 108.180 108.180 106.981 1.199 RESID 29 (G): C 174.929 174.929 173.851 1.078 RESID 29 (G): CA 45.348 45.348 45.918 -0.570 RESID 29 (G): H 8.429 8.429 7.805 0.624 RESID 30 (K): N 124.331 124.331 119.658 4.673 RESID 30 (K): C 176.537 176.537 175.113 1.424 RESID 30 (K): CA 57.723 57.723 55.119 2.604 RESID 30 (K): CB 32.465 32.465 33.931 -1.466 RESID 30 (K): H 8.895 8.895 7.540 1.355 RESID 31 (I): N 125.574 125.574 124.037 1.537 RESID 31 (I): HA 4.201 4.201 4.458 -0.257 RESID 31 (I): C 174.866 174.866 175.389 -0.523 RESID 31 (I): CA 61.221 61.221 59.912 1.309 RESID 31 (I): CB 39.168 39.168 38.452 0.716 RESID 31 (I): H 8.398 8.398 8.409 -0.011 RESID 32 (Y): N 120.913 120.913 124.826 -3.913 RESID 32 (Y): HA 4.944 4.944 5.025 -0.081 RESID 32 (Y): C 171.083 171.083 173.075 -1.992 RESID 32 (Y): CA 55.654 55.654 55.621 0.033 RESID 32 (Y): CB 39.566 39.566 40.810 -1.244 RESID 32 (Y): H 8.613 8.613 8.793 -0.180 RESID 33 (Y): N 116.422 116.422 120.901 -4.479 RESID 33 (Y): HA 5.290 5.290 4.880 0.410 RESID 33 (Y): C 175.406 175.406 173.626 1.780 RESID 33 (Y): CA 56.476 56.476 54.913 1.563 RESID 33 (Y): CB 41.891 41.891 41.616 0.275 RESID 33 (Y): H 8.644 8.644 9.157 -0.513 RESID 34 (Y): N 117.976 117.976 124.122 -6.146 RESID 34 (Y): HA 5.954 5.954 5.381 0.573 RESID 34 (Y): C 170.962 170.962 173.711 -2.749 RESID 34 (Y): CA 55.440 55.440 54.860 0.580 RESID 34 (Y): CB 43.569 43.569 41.202 2.368 RESID 34 (Y): H 9.266 9.266 8.926 0.340 RESID 35 (H): N 124.263 124.263 121.035 3.228 RESID 35 (H): HA 3.885 3.885 5.207 -1.322 RESID 35 (H): C 178.636 178.636 175.435 3.201 RESID 35 (H): CA 54.788 54.788 55.077 -0.289 RESID 35 (H): CB 32.272 32.272 33.345 -1.073 RESID 35 (H): H 7.644 7.644 9.377 -1.733 RESID 36 (V): N 123.179 123.179 122.214 0.965 RESID 36 (V): HA 3.669 3.669 3.891 -0.222 RESID 36 (V): C 176.537 176.537 176.903 -0.366 RESID 36 (V): CA 64.572 64.572 63.822 0.750 RESID 36 (V): CB 31.914 31.914 31.675 0.239 RESID 36 (V): H 8.503 8.503 8.844 -0.341 RESID 37 (I): N 120.710 120.710 116.926 3.784 RESID 37 (I): HA 4.113 4.113 3.898 0.215 RESID 37 (I): C 178.177 178.177 177.629 0.548 RESID 37 (I): CA 62.557 62.557 63.335 -0.778 RESID 37 (I): CB 38.116 38.116 38.083 0.033 RESID 37 (I): H 8.845 8.845 8.430 0.415 RESID 38 (T): N 112.090 112.090 108.255 3.835 RESID 38 (T): HA 3.939 3.939 4.186 -0.247 RESID 38 (T): C 176.610 176.610 175.237 1.373 RESID 38 (T): CA 63.049 63.049 62.399 0.650 RESID 38 (T): CB 69.301 69.301 69.425 -0.124 RESID 38 (T): H 8.889 8.889 8.087 0.802 RESID 39 (R): N 113.685 113.685 117.409 -3.724 RESID 39 (R): HA 3.932 3.932 4.170 -0.238 RESID 39 (R): C 174.683 174.683 174.596 0.087 RESID 39 (R): CA 56.784 56.784 57.028 -0.244 RESID 39 (R): CB 25.977 25.977 27.178 -1.201 RESID 39 (R): H 8.059 8.059 7.778 0.281 RESID 40 (Q): N 118.874 118.874 116.976 1.898 RESID 40 (Q): HA 4.235 4.235 5.563 -1.328 RESID 40 (Q): C 174.846 174.846 175.570 -0.724 RESID 40 (Q): CA 56.092 56.092 54.210 1.882 RESID 40 (Q): CB 29.485 29.485 33.387 -3.902 RESID 40 (Q): H 7.689 7.689 8.239 -0.550 RESID 41 (T): N 110.442 110.442 113.512 -3.070 RESID 41 (T): HA 5.789 5.789 5.263 0.526 RESID 41 (T): C 174.892 174.892 173.527 1.365 RESID 41 (T): CA 59.109 59.109 60.475 -1.366 RESID 41 (T): CB 73.064 73.064 70.615 2.449 RESID 41 (T): H 8.149 8.149 8.510 -0.361 RESID 42 (Q): N 113.851 113.851 125.743 -11.892 RESID 42 (Q): HA 4.309 4.309 4.534 -0.225 RESID 42 (Q): C 174.849 174.849 175.586 -0.737 RESID 42 (Q): CA 55.340 55.340 54.935 0.405 RESID 42 (Q): CB 32.221 32.221 31.218 1.003 RESID 42 (Q): H 9.092 9.092 9.368 -0.276 RESID 43 (W): N 120.309 120.309 124.744 -4.435 RESID 43 (W): C 176.109 176.109 176.377 -0.268 RESID 43 (W): CA 59.210 59.210 59.212 -0.002 RESID 43 (W): CB 31.257 31.257 29.319 1.938 RESID 43 (W): H 8.988 8.988 8.175 0.813 RESID 44 (D): N 116.214 116.214 119.852 -3.638 RESID 44 (D): HA 5.048 5.048 4.959 0.089 RESID 44 (D): CA 51.638 51.638 54.332 -2.694 RESID 44 (D): CB 40.185 40.185 40.602 -0.417 RESID 44 (D): H 7.806 7.806 7.542 0.264 RESID 46 (P): HA 3.744 3.744 4.596 -0.852 RESID 46 (P): C 175.368 175.368 176.971 -1.603 RESID 46 (P): CA 61.186 61.186 62.697 -1.511 RESID 46 (P): CB 30.471 30.471 33.047 -2.576 RESID 47 (T): N 112.549 112.549 115.556 -3.007 RESID 47 (T): HA 4.140 4.140 4.630 -0.490 RESID 47 (T): C 174.132 174.132 175.701 -1.569 RESID 47 (T): CA 60.809 60.809 60.029 0.780 RESID 47 (T): CB 70.206 70.206 68.484 1.722 RESID 47 (T): H 7.706 7.706 8.540 -0.834 RESID 48 (W): N 123.411 123.411 122.455 0.956 RESID 48 (W): HA 4.340 4.340 4.432 -0.092 RESID 48 (W): C 175.852 175.852 174.953 0.899 RESID 48 (W): CA 57.750 57.750 59.006 -1.256 RESID 48 (W): CB 29.261 29.261 29.508 -0.247 RESID 48 (W): H 8.432 8.432 8.404 0.028 RESID 49 (E): N 123.053 123.053 115.771 7.282 RESID 49 (E): HA 4.157 4.157 4.304 -0.147 RESID 49 (E): C 175.724 175.724 174.173 1.551 RESID 49 (E): CA 56.016 56.016 55.180 0.836 RESID 49 (E): CB 30.509 30.509 33.203 -2.694 RESID 49 (E): H 8.246 8.246 6.984 1.262 RESID 50 (S): N 118.135 118.135 116.994 1.141 RESID 50 (S): HA 4.436 4.436 4.682 -0.246 RESID 50 (S): CA 56.119 56.119 56.343 -0.224 RESID 50 (S): CB 63.309 63.309 64.624 -1.315 RESID 50 (S): H 8.228 8.228 8.291 -0.063 RESID 51 (P): HA 4.299 4.299 4.372 -0.073 RESID 51 (P): C 177.365 177.365 178.524 -1.159 RESID 51 (P): CA 63.458 63.458 63.661 -0.203 RESID 51 (P): CB 32.004 32.004 31.912 0.092 RESID 52 (G): N 109.163 109.163 105.843 3.320 RESID 52 (G): C 173.865 173.865 175.746 -1.881 RESID 52 (G): CA 45.040 45.040 46.733 -1.692 RESID 52 (G): H 8.309 8.309 8.452 -0.143 RESID 53 (D): N 120.553 120.553 118.562 1.991 RESID 53 (D): HA 4.507 4.507 4.345 0.162 RESID 53 (D): C 176.049 176.049 176.932 -0.883 RESID 53 (D): CA 54.385 54.385 56.562 -2.177 RESID 53 (D): CB 41.202 41.202 40.545 0.657 RESID 53 (D): H 8.175 8.175 8.004 0.171 RESID 54 (D): N 119.209 119.209 118.376 0.833 RESID 54 (D): HA 4.483 4.483 4.628 -0.145 RESID 54 (D): C 175.804 175.804 175.712 0.092 RESID 54 (D): CA 54.197 54.197 54.357 -0.160 RESID 54 (D): CB 40.934 40.934 42.415 -1.481 RESID 54 (D): H 8.287 8.287 7.687 0.600 RESID 55 (A): N 124.837 124.837 122.352 2.485 RESID 55 (A): HA 4.186 4.186 4.657 -0.471 RESID 55 (A): C 176.839 176.839 176.082 0.757 RESID 55 (A): CA 52.271 52.271 51.687 0.584 RESID 55 (A): CB 19.294 19.294 20.782 -1.488 RESID 55 (A): H 8.119 8.119 7.701 0.418 N HA C CA CB H RESID 3 (D): 3.071 -0.034 0.540 -0.681 -0.307 0.727 RESID 4 (L): 4.664 -0.250 ----- 1.412 -3.568 0.935 RESID 7 (P): ----- -0.232 -1.005 -1.081 -0.946 ----- RESID 8 (S): 0.533 -1.000 ----- 2.320 -1.668 0.106 RESID 14 (T): ----- ----- 0.055 ----- ----- ----- RESID 15 (I): 3.802 0.099 -0.090 0.367 0.094 0.722 RESID 16 (V): -0.190 -0.182 -0.059 -0.326 -0.287 0.237 RESID 17 (L): 4.842 -0.151 ----- 0.468 -1.642 0.164 RESID 19 (P): ----- -0.457 -0.764 -0.767 0.087 ----- RESID 20 (N): -4.633 -0.710 -3.473 -0.188 -1.835 0.133 RESID 21 (W): -2.234 0.368 1.075 0.551 0.211 -0.148 RESID 22 (K): 5.099 -0.076 -0.814 0.905 2.258 1.983 RESID 23 (T): -5.924 0.107 2.270 -1.010 2.162 -0.245 RESID 24 (A): -4.803 -0.276 -0.847 -1.176 1.061 -0.767 RESID 25 (R): -4.112 0.237 2.035 -0.353 1.010 -0.385 RESID 26 (D): 6.189 -0.202 ----- 0.269 -0.882 0.874 RESID 27 (P): ----- -0.001 -0.111 0.879 0.050 ----- RESID 28 (E): -3.652 0.042 ----- 0.616 2.172 0.157 RESID 29 (G): 1.199 ----- 1.078 -0.570 ----- 0.624 RESID 30 (K): 4.673 ----- 1.424 2.604 -1.466 1.355 RESID 31 (I): 1.537 -0.257 -0.523 1.309 0.716 -0.011 RESID 32 (Y): -3.913 -0.081 -1.992 0.033 -1.244 -0.180 RESID 33 (Y): -4.479 0.410 1.780 1.563 0.275 -0.513 RESID 34 (Y): -6.146 0.573 -2.749 0.580 2.368 0.340 RESID 35 (H): 3.228 -1.322 3.201 -0.289 -1.073 -1.733 RESID 36 (V): 0.965 -0.222 -0.366 0.750 0.239 -0.341 RESID 37 (I): 3.784 0.215 0.548 -0.778 0.033 0.415 RESID 38 (T): 3.835 -0.247 1.373 0.650 -0.124 0.802 RESID 39 (R): -3.724 -0.238 0.087 -0.244 -1.201 0.281 RESID 40 (Q): 1.898 -1.328 -0.724 1.882 -3.902 -0.550 RESID 41 (T): -3.070 0.526 1.365 -1.366 2.449 -0.361 RESID 42 (Q): -11.892 -0.225 -0.737 0.405 1.003 -0.276 RESID 43 (W): -4.435 ----- -0.268 -0.002 1.938 0.813 RESID 44 (D): -3.638 0.089 ----- -2.694 -0.417 0.264 RESID 46 (P): ----- -0.852 -1.603 -1.511 -2.576 ----- RESID 47 (T): -3.007 -0.490 -1.569 0.780 1.722 -0.834 RESID 48 (W): 0.956 -0.092 0.899 -1.256 -0.247 0.028 RESID 49 (E): 7.282 -0.147 1.551 0.836 -2.694 1.262 RESID 50 (S): 1.141 -0.246 ----- -0.224 -1.315 -0.063 RESID 51 (P): ----- -0.073 -1.159 -0.203 0.092 ----- RESID 52 (G): 3.320 ----- -1.881 -1.692 ----- -0.143 RESID 53 (D): 1.991 0.162 -0.883 -2.177 0.657 0.171 RESID 54 (D): 0.833 -0.145 0.092 -0.160 -1.481 0.600 RESID 55 (A): 2.485 -0.471 0.757 0.584 -1.488 0.418 DATA CS_STAT_INFO N RMS: 4.188 ppm Count: 39 Average Difference: -0.011 +/- 4.242 ppm DATA CS_STAT_INFO HA RMS: 0.450 ppm Count: 44 Average Difference: 0.133 +/- 0.435 ppm DATA CS_STAT_INFO C RMS: 1.397 ppm Count: 38 Average Difference: 0.049 +/- 1.415 ppm DATA CS_STAT_INFO CA RMS: 1.151 ppm Count: 44 Average Difference: 0.022 +/- 1.164 ppm DATA CS_STAT_INFO CB RMS: 1.562 ppm Count: 42 Average Difference: 0.223 +/- 1.565 ppm DATA CS_STAT_INFO HN RMS: 0.700 ppm Count: 39 Average Difference: -0.198 +/- 0.680 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.587 117.587 115.947 1.640 RESID 2 (S): HA 4.412 4.412 4.324 0.088 RESID 2 (S): C 173.921 173.921 174.951 -1.030 RESID 2 (S): CA 58.253 58.253 60.644 -2.390 RESID 2 (S): CB 63.958 63.958 63.734 0.223 RESID 2 (S): H 8.036 8.036 8.882 -0.846 RESID 3 (D): N 122.646 122.646 119.258 3.388 RESID 3 (D): HA 4.531 4.531 4.706 -0.175 RESID 3 (D): C 175.710 175.710 175.905 -0.195 RESID 3 (D): CA 54.099 54.099 54.582 -0.483 RESID 3 (D): CB 41.079 41.079 41.425 -0.346 RESID 3 (D): H 8.453 8.453 8.566 -0.113 RESID 4 (L): N 123.784 123.784 120.927 2.857 RESID 4 (L): HA 4.473 4.473 4.890 -0.417 RESID 4 (L): CA 52.953 52.953 51.811 1.142 RESID 4 (L): CB 41.653 41.653 44.646 -2.993 RESID 4 (L): H 8.178 8.178 7.722 0.456 RESID 7 (P): HA 4.448 4.448 4.597 -0.149 RESID 7 (P): C 174.930 174.930 176.003 -1.073 RESID 7 (P): CA 61.363 61.363 62.373 -1.010 RESID 7 (P): CB 32.014 32.014 32.848 -0.834 RESID 8 (S): N 116.891 116.891 118.109 -1.218 RESID 8 (S): HA 3.980 3.980 4.946 -0.966 RESID 8 (S): CA 57.703 57.703 56.034 1.669 RESID 8 (S): CB 62.241 62.241 62.711 -0.470 RESID 8 (S): H 8.281 8.281 8.145 0.136 RESID 14 (T): C 175.383 175.383 174.925 0.458 RESID 15 (I): N 126.726 126.726 119.797 6.929 RESID 15 (I): HA 4.075 4.075 3.735 0.340 RESID 15 (I): C 175.223 175.223 174.873 0.350 RESID 15 (I): CA 60.716 60.716 61.439 -0.723 RESID 15 (I): CB 38.878 38.878 38.523 0.355 RESID 15 (I): H 8.344 8.344 7.672 0.672 RESID 16 (V): N 128.233 128.233 120.334 7.899 RESID 16 (V): HA 4.041 4.041 3.694 0.347 RESID 16 (V): C 175.413 175.413 174.639 0.774 RESID 16 (V): CA 61.884 61.884 62.537 -0.653 RESID 16 (V): CB 32.472 32.472 32.093 0.379 RESID 16 (V): H 8.374 8.374 7.903 0.471 RESID 17 (L): N 128.084 128.084 116.774 11.310 RESID 17 (L): HA 4.482 4.482 4.596 -0.114 RESID 17 (L): CA 52.176 52.176 51.296 0.880 RESID 17 (L): CB 42.034 42.034 41.686 0.348 RESID 17 (L): H 8.488 8.488 7.686 0.802 RESID 19 (P): HA 4.110 4.110 4.310 -0.200 RESID 19 (P): C 176.801 176.801 177.783 -0.982 RESID 19 (P): CA 63.788 63.788 65.123 -1.335 RESID 19 (P): CB 31.976 31.976 31.470 0.506 RESID 20 (N): N 111.397 111.397 114.256 -2.859 RESID 20 (N): HA 3.898 3.898 4.648 -0.750 RESID 20 (N): C 172.167 172.167 175.720 -3.553 RESID 20 (N): CA 55.054 55.054 53.902 1.152 RESID 20 (N): CB 36.712 36.712 38.268 -1.556 RESID 20 (N): H 8.516 8.516 8.425 0.091 RESID 21 (W): N 117.522 117.522 121.594 -4.072 RESID 21 (W): HA 5.006 5.006 4.398 0.608 RESID 21 (W): C 175.534 175.534 175.029 0.505 RESID 21 (W): CA 57.056 57.056 57.386 -0.330 RESID 21 (W): CB 31.558 31.558 30.411 1.147 RESID 21 (W): H 7.317 7.317 8.325 -1.008 RESID 22 (K): N 121.530 121.530 118.621 2.909 RESID 22 (K): HA 4.457 4.457 4.322 0.135 RESID 22 (K): C 174.479 174.479 175.170 -0.691 RESID 22 (K): CA 54.265 54.265 53.224 1.041 RESID 22 (K): CB 37.342 37.342 36.169 1.173 RESID 22 (K): H 8.947 8.947 7.662 1.285 RESID 23 (T): N 108.162 108.162 112.310 -4.148 RESID 23 (T): HA 4.961 4.961 4.782 0.179 RESID 23 (T): C 175.581 175.581 173.593 1.988 RESID 23 (T): CA 59.375 59.375 60.301 -0.926 RESID 23 (T): CB 71.708 71.708 69.566 2.142 RESID 23 (T): H 7.700 7.700 7.990 -0.290 RESID 24 (A): N 124.178 124.178 126.521 -2.343 RESID 24 (A): HA 4.243 4.243 4.505 -0.263 RESID 24 (A): C 173.562 173.562 173.997 -0.435 RESID 24 (A): CA 50.533 50.533 50.540 -0.007 RESID 24 (A): CB 21.856 21.856 22.151 -0.295 RESID 24 (A): H 8.265 8.265 8.625 -0.360 RESID 25 (R): N 115.093 115.093 120.348 -5.255 RESID 25 (R): HA 5.222 5.222 4.721 0.501 RESID 25 (R): C 176.749 176.749 174.584 2.165 RESID 25 (R): CA 53.777 53.777 54.670 -0.893 RESID 25 (R): CB 33.601 33.601 33.635 -0.034 RESID 25 (R): H 7.866 7.866 8.333 -0.467 RESID 26 (D): N 126.621 126.621 123.296 3.325 RESID 26 (D): HA 4.849 4.849 5.062 -0.213 RESID 26 (D): CA 52.625 52.625 52.672 -0.047 RESID 26 (D): CB 40.594 40.594 41.679 -1.085 RESID 26 (D): H 9.377 9.377 8.872 0.505 RESID 27 (P): HA 4.305 4.305 4.223 0.082 RESID 27 (P): C 176.323 176.323 177.100 -0.777 RESID 27 (P): CA 65.656 65.656 64.632 1.024 RESID 27 (P): CB 31.959 31.959 32.020 -0.062 RESID 28 (E): N 115.086 115.086 118.456 -3.370 RESID 28 (E): HA 4.344 4.344 4.344 0.000 RESID 28 (E): CA 55.671 55.671 55.842 -0.171 RESID 28 (E): CB 30.313 30.313 28.706 1.607 RESID 28 (E): H 7.933 7.933 8.033 -0.100 RESID 29 (G): N 108.180 108.180 107.513 0.667 RESID 29 (G): C 174.929 174.929 173.856 1.073 RESID 29 (G): CA 45.348 45.348 45.738 -0.390 RESID 29 (G): H 8.429 8.429 7.694 0.735 RESID 30 (K): N 124.331 124.331 120.335 3.996 RESID 30 (K): C 176.537 176.537 175.041 1.496 RESID 30 (K): CA 57.723 57.723 55.794 1.929 RESID 30 (K): CB 32.465 32.465 33.253 -0.788 RESID 30 (K): H 8.895 8.895 7.716 1.179 RESID 31 (I): N 125.574 125.574 125.194 0.380 RESID 31 (I): HA 4.201 4.201 3.992 0.209 RESID 31 (I): C 174.866 174.866 175.155 -0.289 RESID 31 (I): CA 61.221 61.221 59.626 1.595 RESID 31 (I): CB 39.168 39.168 38.672 0.495 RESID 31 (I): H 8.398 8.398 8.406 -0.009 RESID 32 (Y): N 120.913 120.913 123.596 -2.683 RESID 32 (Y): HA 4.944 4.944 4.852 0.092 RESID 32 (Y): C 171.083 171.083 173.012 -1.929 RESID 32 (Y): CA 55.654 55.654 55.010 0.644 RESID 32 (Y): CB 39.566 39.566 40.342 -0.776 RESID 32 (Y): H 8.613 8.613 8.668 -0.055 RESID 33 (Y): N 116.422 116.422 117.009 -0.587 RESID 33 (Y): HA 5.290 5.290 5.215 0.075 RESID 33 (Y): C 175.406 175.406 174.995 0.411 RESID 33 (Y): CA 56.476 56.476 56.245 0.231 RESID 33 (Y): CB 41.891 41.891 40.674 1.217 RESID 33 (Y): H 8.644 8.644 9.247 -0.603 RESID 34 (Y): N 117.976 117.976 120.048 -2.072 RESID 34 (Y): HA 5.954 5.954 5.521 0.433 RESID 34 (Y): C 170.962 170.962 174.498 -3.536 RESID 34 (Y): CA 55.440 55.440 55.143 0.297 RESID 34 (Y): CB 43.569 43.569 40.140 3.429 RESID 34 (Y): H 9.266 9.266 9.344 -0.078 RESID 35 (H): N 124.263 124.263 121.780 2.483 RESID 35 (H): HA 3.885 3.885 5.151 -1.266 RESID 35 (H): C 178.636 178.636 175.790 2.846 RESID 35 (H): CA 54.788 54.788 54.727 0.061 RESID 35 (H): CB 32.272 32.272 31.247 1.025 RESID 35 (H): H 7.644 7.644 9.117 -1.473 RESID 36 (V): N 123.179 123.179 123.552 -0.373 RESID 36 (V): HA 3.669 3.669 4.029 -0.360 RESID 36 (V): C 176.537 176.537 177.217 -0.680 RESID 36 (V): CA 64.572 64.572 64.432 0.140 RESID 36 (V): CB 31.914 31.914 32.203 -0.289 RESID 36 (V): H 8.503 8.503 8.686 -0.183 RESID 37 (I): N 120.710 120.710 119.614 1.096 RESID 37 (I): HA 4.113 4.113 3.739 0.374 RESID 37 (I): C 178.177 178.177 178.370 -0.193 RESID 37 (I): CA 62.557 62.557 65.011 -2.454 RESID 37 (I): CB 38.116 38.116 37.447 0.669 RESID 37 (I): H 8.845 8.845 7.880 0.965 RESID 38 (T): N 112.090 112.090 110.075 2.015 RESID 38 (T): HA 3.939 3.939 4.209 -0.270 RESID 38 (T): C 176.610 176.610 174.938 1.672 RESID 38 (T): CA 63.049 63.049 62.742 0.307 RESID 38 (T): CB 69.301 69.301 69.025 0.276 RESID 38 (T): H 8.889 8.889 8.291 0.598 RESID 39 (R): N 113.685 113.685 117.958 -4.273 RESID 39 (R): HA 3.932 3.932 4.168 -0.236 RESID 39 (R): C 174.683 174.683 174.145 0.538 RESID 39 (R): CA 56.784 56.784 57.312 -0.528 RESID 39 (R): CB 25.977 25.977 26.944 -0.967 RESID 39 (R): H 8.059 8.059 7.895 0.164 RESID 40 (Q): N 118.874 118.874 114.721 4.153 RESID 40 (Q): HA 4.235 4.235 5.562 -1.327 RESID 40 (Q): C 174.846 174.846 174.728 0.118 RESID 40 (Q): CA 56.092 56.092 53.520 2.572 RESID 40 (Q): CB 29.485 29.485 33.708 -4.223 RESID 40 (Q): H 7.689 7.689 7.999 -0.310 RESID 41 (T): N 110.442 110.442 117.185 -6.743 RESID 41 (T): HA 5.789 5.789 5.263 0.526 RESID 41 (T): C 174.892 174.892 173.360 1.532 RESID 41 (T): CA 59.109 59.109 59.755 -0.646 RESID 41 (T): CB 73.064 73.064 70.167 2.897 RESID 41 (T): H 8.149 8.149 8.153 -0.004 RESID 42 (Q): N 113.851 113.851 126.097 -12.246 RESID 42 (Q): HA 4.309 4.309 4.869 -0.560 RESID 42 (Q): C 174.849 174.849 175.813 -0.964 RESID 42 (Q): CA 55.340 55.340 54.928 0.412 RESID 42 (Q): CB 32.221 32.221 31.589 0.632 RESID 42 (Q): H 9.092 9.092 9.059 0.033 RESID 43 (W): N 120.309 120.309 122.544 -2.235 RESID 43 (W): C 176.109 176.109 175.540 0.569 RESID 43 (W): CA 59.210 59.210 58.642 0.568 RESID 43 (W): CB 31.257 31.257 29.788 1.469 RESID 43 (W): H 8.988 8.988 8.826 0.162 RESID 44 (D): N 116.214 116.214 119.230 -3.016 RESID 44 (D): HA 5.048 5.048 4.484 0.564 RESID 44 (D): CA 51.638 51.638 53.391 -1.753 RESID 44 (D): CB 40.185 40.185 39.041 1.144 RESID 44 (D): H 7.806 7.806 7.316 0.490 RESID 46 (P): HA 3.744 3.744 4.388 -0.644 RESID 46 (P): C 175.368 175.368 176.688 -1.320 RESID 46 (P): CA 61.186 61.186 62.440 -1.254 RESID 46 (P): CB 30.471 30.471 32.628 -2.157 RESID 47 (T): N 112.549 112.549 113.022 -0.473 RESID 47 (T): HA 4.140 4.140 4.277 -0.137 RESID 47 (T): C 174.132 174.132 174.767 -0.635 RESID 47 (T): CA 60.809 60.809 60.708 0.101 RESID 47 (T): CB 70.206 70.206 69.553 0.653 RESID 47 (T): H 7.706 7.706 8.153 -0.447 RESID 48 (W): N 123.411 123.411 127.984 -4.573 RESID 48 (W): HA 4.340 4.340 4.516 -0.176 RESID 48 (W): C 175.852 175.852 175.706 0.146 RESID 48 (W): CA 57.750 57.750 58.202 -0.452 RESID 48 (W): CB 29.261 29.261 30.172 -0.911 RESID 48 (W): H 8.432 8.432 8.526 -0.094 RESID 49 (E): N 123.053 123.053 117.583 5.470 RESID 49 (E): HA 4.157 4.157 4.578 -0.421 RESID 49 (E): C 175.724 175.724 174.688 1.036 RESID 49 (E): CA 56.016 56.016 55.487 0.529 RESID 49 (E): CB 30.509 30.509 33.594 -3.085 RESID 49 (E): H 8.246 8.246 7.495 0.751 RESID 50 (S): N 118.135 118.135 116.410 1.725 RESID 50 (S): HA 4.436 4.436 5.066 -0.630 RESID 50 (S): CA 56.119 56.119 55.588 0.531 RESID 50 (S): CB 63.309 63.309 63.800 -0.491 RESID 50 (S): H 8.228 8.228 8.595 -0.367 RESID 51 (P): HA 4.299 4.299 4.567 -0.268 RESID 51 (P): C 177.365 177.365 178.625 -1.260 RESID 51 (P): CA 63.458 63.458 63.236 0.222 RESID 51 (P): CB 32.004 32.004 32.290 -0.286 RESID 52 (G): N 109.163 109.163 106.023 3.140 RESID 52 (G): C 173.865 173.865 175.825 -1.960 RESID 52 (G): CA 45.040 45.040 46.972 -1.932 RESID 52 (G): H 8.309 8.309 8.489 -0.180 RESID 53 (D): N 120.553 120.553 119.600 0.953 RESID 53 (D): HA 4.507 4.507 4.404 0.103 RESID 53 (D): C 176.049 176.049 177.369 -1.320 RESID 53 (D): CA 54.385 54.385 56.843 -2.458 RESID 53 (D): CB 41.202 41.202 40.660 0.542 RESID 53 (D): H 8.175 8.175 8.500 -0.325 RESID 54 (D): N 119.209 119.209 118.776 0.433 RESID 54 (D): HA 4.483 4.483 4.630 -0.147 RESID 54 (D): C 175.804 175.804 176.022 -0.218 RESID 54 (D): CA 54.197 54.197 54.757 -0.560 RESID 54 (D): CB 40.934 40.934 41.993 -1.059 RESID 54 (D): H 8.287 8.287 7.717 0.570 RESID 55 (A): N 124.837 124.837 123.389 1.448 RESID 55 (A): HA 4.186 4.186 4.563 -0.377 RESID 55 (A): C 176.839 176.839 176.258 0.581 RESID 55 (A): CA 52.271 52.271 52.592 -0.321 RESID 55 (A): CB 19.294 19.294 18.469 0.825 RESID 55 (A): H 8.119 8.119 7.681 0.438 N HA C CA CB H RESID 3 (D): 3.388 -0.175 -0.195 -0.483 -0.346 -0.113 RESID 4 (L): 2.857 -0.417 ----- 1.142 -2.993 0.456 RESID 7 (P): ----- -0.149 -1.073 -1.010 -0.834 ----- RESID 8 (S): -1.218 -0.966 ----- 1.669 -0.470 0.136 RESID 14 (T): ----- ----- 0.458 ----- ----- ----- RESID 15 (I): 6.929 0.340 0.350 -0.723 0.355 0.672 RESID 16 (V): 7.899 0.347 0.774 -0.653 0.379 0.471 RESID 17 (L): 11.310 -0.114 ----- 0.880 0.348 0.802 RESID 19 (P): ----- -0.200 -0.982 -1.335 0.506 ----- RESID 20 (N): -2.859 -0.750 -3.553 1.152 -1.556 0.091 RESID 21 (W): -4.072 0.608 0.505 -0.330 1.147 -1.008 RESID 22 (K): 2.909 0.135 -0.691 1.041 1.173 1.285 RESID 23 (T): -4.148 0.179 1.988 -0.926 2.142 -0.290 RESID 24 (A): -2.343 -0.263 -0.435 -0.007 -0.295 -0.360 RESID 25 (R): -5.255 0.501 2.165 -0.893 -0.034 -0.467 RESID 26 (D): 3.325 -0.213 ----- -0.047 -1.085 0.505 RESID 27 (P): ----- 0.082 -0.777 1.024 -0.062 ----- RESID 28 (E): -3.370 0.000 ----- -0.171 1.607 -0.100 RESID 29 (G): 0.667 ----- 1.073 -0.390 ----- 0.735 RESID 30 (K): 3.996 ----- 1.496 1.929 -0.788 1.179 RESID 31 (I): 0.380 0.209 -0.289 1.595 0.495 -0.009 RESID 32 (Y): -2.683 0.092 -1.929 0.644 -0.776 -0.055 RESID 33 (Y): -0.587 0.075 0.411 0.231 1.217 -0.603 RESID 34 (Y): -2.072 0.433 -3.536 0.297 3.429 -0.078 RESID 35 (H): 2.483 -1.266 2.846 0.061 1.025 -1.473 RESID 36 (V): -0.373 -0.360 -0.680 0.140 -0.289 -0.183 RESID 37 (I): 1.096 0.374 -0.193 -2.454 0.669 0.965 RESID 38 (T): 2.015 -0.270 1.672 0.307 0.276 0.598 RESID 39 (R): -4.273 -0.236 0.538 -0.528 -0.967 0.164 RESID 40 (Q): 4.153 -1.327 0.118 2.572 -4.223 -0.310 RESID 41 (T): -6.743 0.526 1.532 -0.646 2.897 -0.004 RESID 42 (Q): -12.246 -0.560 -0.964 0.412 0.632 0.033 RESID 43 (W): -2.235 ----- 0.569 0.568 1.469 0.162 RESID 44 (D): -3.016 0.564 ----- -1.753 1.144 0.490 RESID 46 (P): ----- -0.644 -1.320 -1.254 -2.157 ----- RESID 47 (T): -0.473 -0.137 -0.635 0.101 0.653 -0.447 RESID 48 (W): -4.573 -0.176 0.146 -0.452 -0.911 -0.094 RESID 49 (E): 5.470 -0.421 1.036 0.529 -3.085 0.751 RESID 50 (S): 1.725 -0.630 ----- 0.531 -0.491 -0.367 RESID 51 (P): ----- -0.268 -1.260 0.222 -0.286 ----- RESID 52 (G): 3.140 ----- -1.960 -1.932 ----- -0.180 RESID 53 (D): 0.953 0.103 -1.320 -2.458 0.542 -0.325 RESID 54 (D): 0.433 -0.147 -0.218 -0.560 -1.059 0.570 RESID 55 (A): 1.448 -0.377 0.581 -0.321 0.825 0.438 DATA CS_STAT_INFO N RMS: 4.297 ppm Count: 39 Average Difference: -0.146 +/- 4.351 ppm DATA CS_STAT_INFO HA RMS: 0.467 ppm Count: 44 Average Difference: 0.098 +/- 0.462 ppm DATA CS_STAT_INFO C RMS: 1.385 ppm Count: 38 Average Difference: 0.126 +/- 1.398 ppm DATA CS_STAT_INFO CA RMS: 1.132 ppm Count: 44 Average Difference: 0.106 +/- 1.140 ppm DATA CS_STAT_INFO CB RMS: 1.460 ppm Count: 42 Average Difference: -0.011 +/- 1.477 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 39 Average Difference: -0.082 +/- 0.588 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.587 117.587 118.878 -1.291 RESID 2 (S): HA 4.412 4.412 4.113 0.299 RESID 2 (S): C 173.921 173.921 174.575 -0.654 RESID 2 (S): CA 58.253 58.253 60.405 -2.152 RESID 2 (S): CB 63.958 63.958 63.297 0.661 RESID 2 (S): H 8.036 8.036 8.187 -0.151 RESID 3 (D): N 122.646 122.646 119.739 2.907 RESID 3 (D): HA 4.531 4.531 4.572 -0.041 RESID 3 (D): C 175.710 175.710 175.489 0.221 RESID 3 (D): CA 54.099 54.099 54.991 -0.892 RESID 3 (D): CB 41.079 41.079 41.817 -0.738 RESID 3 (D): H 8.453 8.453 8.298 0.155 RESID 4 (L): N 123.784 123.784 119.374 4.410 RESID 4 (L): HA 4.473 4.473 4.691 -0.218 RESID 4 (L): CA 52.953 52.953 51.631 1.322 RESID 4 (L): CB 41.653 41.653 44.512 -2.859 RESID 4 (L): H 8.178 8.178 7.189 0.989 RESID 7 (P): HA 4.448 4.448 4.765 -0.317 RESID 7 (P): C 174.930 174.930 176.140 -1.210 RESID 7 (P): CA 61.363 61.363 62.281 -0.918 RESID 7 (P): CB 32.014 32.014 32.883 -0.869 RESID 8 (S): N 116.891 116.891 117.463 -0.572 RESID 8 (S): HA 3.980 3.980 4.939 -0.959 RESID 8 (S): CA 57.703 57.703 56.495 1.208 RESID 8 (S): CB 62.241 62.241 63.122 -0.881 RESID 8 (S): H 8.281 8.281 8.138 0.143 RESID 14 (T): C 175.383 175.383 173.677 1.706 RESID 15 (I): N 126.726 126.726 121.696 5.030 RESID 15 (I): HA 4.075 4.075 3.896 0.179 RESID 15 (I): C 175.223 175.223 175.980 -0.757 RESID 15 (I): CA 60.716 60.716 61.022 -0.305 RESID 15 (I): CB 38.878 38.878 38.523 0.355 RESID 15 (I): H 8.344 8.344 7.696 0.648 RESID 16 (V): N 128.233 128.233 126.554 1.679 RESID 16 (V): HA 4.041 4.041 4.215 -0.174 RESID 16 (V): C 175.413 175.413 174.613 0.800 RESID 16 (V): CA 61.884 61.884 61.301 0.583 RESID 16 (V): CB 32.472 32.472 32.684 -0.212 RESID 16 (V): H 8.374 8.374 8.045 0.329 RESID 17 (L): N 128.084 128.084 120.453 7.631 RESID 17 (L): HA 4.482 4.482 4.507 -0.025 RESID 17 (L): CA 52.176 52.176 50.934 1.242 RESID 17 (L): CB 42.034 42.034 42.027 0.007 RESID 17 (L): H 8.488 8.488 7.789 0.699 RESID 19 (P): HA 4.110 4.110 4.481 -0.371 RESID 19 (P): C 176.801 176.801 177.188 -0.387 RESID 19 (P): CA 63.788 63.788 64.427 -0.639 RESID 19 (P): CB 31.976 31.976 32.041 -0.065 RESID 20 (N): N 111.397 111.397 114.454 -3.057 RESID 20 (N): HA 3.898 3.898 4.516 -0.618 RESID 20 (N): C 172.167 172.167 175.168 -3.001 RESID 20 (N): CA 55.054 55.054 55.027 0.027 RESID 20 (N): CB 36.712 36.712 38.255 -1.543 RESID 20 (N): H 8.516 8.516 8.177 0.339 RESID 21 (W): N 117.522 117.522 122.511 -4.989 RESID 21 (W): HA 5.006 5.006 4.815 0.191 RESID 21 (W): C 175.534 175.534 175.763 -0.229 RESID 21 (W): CA 57.056 57.056 56.141 0.915 RESID 21 (W): CB 31.558 31.558 31.379 0.179 RESID 21 (W): H 7.317 7.317 7.629 -0.312 RESID 22 (K): N 121.530 121.530 119.505 2.025 RESID 22 (K): HA 4.457 4.457 4.937 -0.480 RESID 22 (K): C 174.479 174.479 175.625 -1.146 RESID 22 (K): CA 54.265 54.265 53.831 0.434 RESID 22 (K): CB 37.342 37.342 35.692 1.650 RESID 22 (K): H 8.947 8.947 8.050 0.897 RESID 23 (T): N 108.162 108.162 112.532 -4.370 RESID 23 (T): HA 4.961 4.961 4.689 0.272 RESID 23 (T): C 175.581 175.581 173.407 2.174 RESID 23 (T): CA 59.375 59.375 61.012 -1.637 RESID 23 (T): CB 71.708 71.708 69.186 2.522 RESID 23 (T): H 7.700 7.700 8.298 -0.598 RESID 24 (A): N 124.178 124.178 128.008 -3.830 RESID 24 (A): HA 4.243 4.243 4.436 -0.193 RESID 24 (A): C 173.562 173.562 174.310 -0.748 RESID 24 (A): CA 50.533 50.533 49.691 0.842 RESID 24 (A): CB 21.856 21.856 21.646 0.210 RESID 24 (A): H 8.265 8.265 7.764 0.501 RESID 25 (R): N 115.093 115.093 118.857 -3.764 RESID 25 (R): HA 5.222 5.222 4.477 0.745 RESID 25 (R): C 176.749 176.749 174.888 1.861 RESID 25 (R): CA 53.777 53.777 54.440 -0.663 RESID 25 (R): CB 33.601 33.601 33.580 0.022 RESID 25 (R): H 7.866 7.866 8.027 -0.161 RESID 26 (D): N 126.621 126.621 120.998 5.623 RESID 26 (D): HA 4.849 4.849 4.994 -0.145 RESID 26 (D): CA 52.625 52.625 52.093 0.532 RESID 26 (D): CB 40.594 40.594 41.034 -0.440 RESID 26 (D): H 9.377 9.377 8.710 0.667 RESID 27 (P): HA 4.305 4.305 4.351 -0.046 RESID 27 (P): C 176.323 176.323 176.753 -0.430 RESID 27 (P): CA 65.656 65.656 64.188 1.468 RESID 27 (P): CB 31.959 31.959 32.079 -0.120 RESID 28 (E): N 115.086 115.086 117.834 -2.748 RESID 28 (E): HA 4.344 4.344 4.368 -0.024 RESID 28 (E): CA 55.671 55.671 55.520 0.151 RESID 28 (E): CB 30.313 30.313 27.769 2.544 RESID 28 (E): H 7.933 7.933 7.944 -0.011 RESID 29 (G): N 108.180 108.180 107.018 1.162 RESID 29 (G): C 174.929 174.929 174.374 0.555 RESID 29 (G): CA 45.348 45.348 45.844 -0.496 RESID 29 (G): H 8.429 8.429 7.606 0.823 RESID 30 (K): N 124.331 124.331 119.796 4.535 RESID 30 (K): C 176.537 176.537 175.390 1.147 RESID 30 (K): CA 57.723 57.723 56.066 1.657 RESID 30 (K): CB 32.465 32.465 32.950 -0.485 RESID 30 (K): H 8.895 8.895 7.642 1.253 RESID 31 (I): N 125.574 125.574 122.971 2.603 RESID 31 (I): HA 4.201 4.201 4.454 -0.253 RESID 31 (I): C 174.866 174.866 175.066 -0.200 RESID 31 (I): CA 61.221 61.221 59.327 1.894 RESID 31 (I): CB 39.168 39.168 38.945 0.223 RESID 31 (I): H 8.398 8.398 8.284 0.114 RESID 32 (Y): N 120.913 120.913 124.828 -3.915 RESID 32 (Y): HA 4.944 4.944 4.318 0.626 RESID 32 (Y): C 171.083 171.083 172.794 -1.711 RESID 32 (Y): CA 55.654 55.654 54.792 0.862 RESID 32 (Y): CB 39.566 39.566 40.859 -1.293 RESID 32 (Y): H 8.613 8.613 8.689 -0.076 RESID 33 (Y): N 116.422 116.422 115.202 1.220 RESID 33 (Y): HA 5.290 5.290 5.000 0.290 RESID 33 (Y): C 175.406 175.406 174.341 1.065 RESID 33 (Y): CA 56.476 56.476 55.690 0.787 RESID 33 (Y): CB 41.891 41.891 40.920 0.971 RESID 33 (Y): H 8.644 8.644 8.483 0.161 RESID 34 (Y): N 117.976 117.976 117.408 0.568 RESID 34 (Y): HA 5.954 5.954 5.096 0.858 RESID 34 (Y): C 170.962 170.962 173.051 -2.089 RESID 34 (Y): CA 55.440 55.440 54.296 1.144 RESID 34 (Y): CB 43.569 43.569 39.738 3.831 RESID 34 (Y): H 9.266 9.266 9.252 0.014 RESID 35 (H): N 124.263 124.263 121.399 2.864 RESID 35 (H): HA 3.885 3.885 5.365 -1.480 RESID 35 (H): C 178.636 178.636 175.798 2.838 RESID 35 (H): CA 54.788 54.788 55.171 -0.383 RESID 35 (H): CB 32.272 32.272 33.702 -1.430 RESID 35 (H): H 7.644 7.644 9.071 -1.427 RESID 36 (V): N 123.179 123.179 122.352 0.827 RESID 36 (V): HA 3.669 3.669 3.855 -0.186 RESID 36 (V): C 176.537 176.537 176.854 -0.317 RESID 36 (V): CA 64.572 64.572 64.660 -0.088 RESID 36 (V): CB 31.914 31.914 31.584 0.330 RESID 36 (V): H 8.503 8.503 9.037 -0.534 RESID 37 (I): N 120.710 120.710 117.728 2.982 RESID 37 (I): HA 4.113 4.113 3.838 0.275 RESID 37 (I): C 178.177 178.177 178.030 0.147 RESID 37 (I): CA 62.557 62.557 63.361 -0.804 RESID 37 (I): CB 38.116 38.116 36.784 1.332 RESID 37 (I): H 8.845 8.845 8.385 0.460 RESID 38 (T): N 112.090 112.090 107.854 4.236 RESID 38 (T): HA 3.939 3.939 4.151 -0.212 RESID 38 (T): C 176.610 176.610 175.372 1.238 RESID 38 (T): CA 63.049 63.049 62.788 0.261 RESID 38 (T): CB 69.301 69.301 69.292 0.009 RESID 38 (T): H 8.889 8.889 8.095 0.794 RESID 39 (R): N 113.685 113.685 116.641 -2.956 RESID 39 (R): HA 3.932 3.932 4.125 -0.193 RESID 39 (R): C 174.683 174.683 174.458 0.225 RESID 39 (R): CA 56.784 56.784 57.158 -0.374 RESID 39 (R): CB 25.977 25.977 26.975 -0.998 RESID 39 (R): H 8.059 8.059 7.827 0.232 RESID 40 (Q): N 118.874 118.874 116.732 2.142 RESID 40 (Q): HA 4.235 4.235 5.537 -1.302 RESID 40 (Q): C 174.846 174.846 175.502 -0.656 RESID 40 (Q): CA 56.092 56.092 54.391 1.701 RESID 40 (Q): CB 29.485 29.485 33.296 -3.811 RESID 40 (Q): H 7.689 7.689 8.266 -0.577 RESID 41 (T): N 110.442 110.442 116.334 -5.892 RESID 41 (T): HA 5.789 5.789 5.155 0.634 RESID 41 (T): C 174.892 174.892 172.484 2.408 RESID 41 (T): CA 59.109 59.109 61.130 -2.022 RESID 41 (T): CB 73.064 73.064 70.006 3.058 RESID 41 (T): H 8.149 8.149 8.534 -0.385 RESID 42 (Q): N 113.851 113.851 127.356 -13.505 RESID 42 (Q): HA 4.309 4.309 4.412 -0.103 RESID 42 (Q): C 174.849 174.849 174.403 0.446 RESID 42 (Q): CA 55.340 55.340 54.567 0.773 RESID 42 (Q): CB 32.221 32.221 31.449 0.772 RESID 42 (Q): H 9.092 9.092 9.169 -0.077 RESID 43 (W): N 120.309 120.309 125.147 -4.838 RESID 43 (W): C 176.109 176.109 176.029 0.080 RESID 43 (W): CA 59.210 59.210 58.654 0.556 RESID 43 (W): CB 31.257 31.257 29.495 1.762 RESID 43 (W): H 8.988 8.988 7.899 1.089 RESID 44 (D): N 116.214 116.214 120.129 -3.915 RESID 44 (D): HA 5.048 5.048 4.868 0.180 RESID 44 (D): CA 51.638 51.638 54.507 -2.869 RESID 44 (D): CB 40.185 40.185 40.432 -0.247 RESID 44 (D): H 7.806 7.806 7.704 0.102 RESID 46 (P): HA 3.744 3.744 4.670 -0.926 RESID 46 (P): C 175.368 175.368 176.770 -1.402 RESID 46 (P): CA 61.186 61.186 62.791 -1.605 RESID 46 (P): CB 30.471 30.471 32.846 -2.375 RESID 47 (T): N 112.549 112.549 116.897 -4.348 RESID 47 (T): HA 4.140 4.140 4.559 -0.419 RESID 47 (T): C 174.132 174.132 175.586 -1.454 RESID 47 (T): CA 60.809 60.809 60.139 0.670 RESID 47 (T): CB 70.206 70.206 68.450 1.756 RESID 47 (T): H 7.706 7.706 8.505 -0.799 RESID 48 (W): N 123.411 123.411 122.843 0.568 RESID 48 (W): HA 4.340 4.340 4.281 0.059 RESID 48 (W): C 175.852 175.852 176.227 -0.375 RESID 48 (W): CA 57.750 57.750 59.712 -1.962 RESID 48 (W): CB 29.261 29.261 29.859 -0.598 RESID 48 (W): H 8.432 8.432 8.040 0.392 RESID 49 (E): N 123.053 123.053 115.058 7.995 RESID 49 (E): HA 4.157 4.157 4.724 -0.567 RESID 49 (E): C 175.724 175.724 174.568 1.156 RESID 49 (E): CA 56.016 56.016 55.928 0.087 RESID 49 (E): CB 30.509 30.509 33.542 -3.033 RESID 49 (E): H 8.246 8.246 8.185 0.061 RESID 50 (S): N 118.135 118.135 116.799 1.336 RESID 50 (S): HA 4.436 4.436 4.917 -0.481 RESID 50 (S): CA 56.119 56.119 54.693 1.426 RESID 50 (S): CB 63.309 63.309 63.944 -0.635 RESID 50 (S): H 8.228 8.228 8.613 -0.385 RESID 51 (P): HA 4.299 4.299 4.558 -0.259 RESID 51 (P): C 177.365 177.365 178.160 -0.795 RESID 51 (P): CA 63.458 63.458 62.860 0.598 RESID 51 (P): CB 32.004 32.004 32.095 -0.091 RESID 52 (G): N 109.163 109.163 105.677 3.486 RESID 52 (G): C 173.865 173.865 175.125 -1.260 RESID 52 (G): CA 45.040 45.040 46.864 -1.824 RESID 52 (G): H 8.309 8.309 8.563 -0.254 RESID 53 (D): N 120.553 120.553 119.782 0.771 RESID 53 (D): HA 4.507 4.507 4.429 0.078 RESID 53 (D): C 176.049 176.049 176.873 -0.824 RESID 53 (D): CA 54.385 54.385 56.469 -2.084 RESID 53 (D): CB 41.202 41.202 40.711 0.491 RESID 53 (D): H 8.175 8.175 7.991 0.184 RESID 54 (D): N 119.209 119.209 118.458 0.751 RESID 54 (D): HA 4.483 4.483 4.701 -0.218 RESID 54 (D): C 175.804 175.804 175.757 0.047 RESID 54 (D): CA 54.197 54.197 54.428 -0.231 RESID 54 (D): CB 40.934 40.934 42.577 -1.643 RESID 54 (D): H 8.287 8.287 7.783 0.504 RESID 55 (A): N 124.837 124.837 120.313 4.524 RESID 55 (A): HA 4.186 4.186 4.560 -0.374 RESID 55 (A): C 176.839 176.839 175.544 1.295 RESID 55 (A): CA 52.271 52.271 51.473 0.798 RESID 55 (A): CB 19.294 19.294 21.690 -2.396 RESID 55 (A): H 8.119 8.119 8.069 0.050 N HA C CA CB H RESID 3 (D): 2.907 -0.041 0.221 -0.892 -0.738 0.155 RESID 4 (L): 4.410 -0.218 ----- 1.322 -2.859 0.989 RESID 7 (P): ----- -0.317 -1.210 -0.918 -0.869 ----- RESID 8 (S): -0.572 -0.959 ----- 1.208 -0.881 0.143 RESID 14 (T): ----- ----- 1.706 ----- ----- ----- RESID 15 (I): 5.030 0.179 -0.757 -0.305 0.355 0.648 RESID 16 (V): 1.679 -0.174 0.800 0.583 -0.212 0.329 RESID 17 (L): 7.631 -0.025 ----- 1.242 0.007 0.699 RESID 19 (P): ----- -0.371 -0.387 -0.639 -0.065 ----- RESID 20 (N): -3.057 -0.618 -3.001 0.027 -1.543 0.339 RESID 21 (W): -4.989 0.191 -0.229 0.915 0.179 -0.312 RESID 22 (K): 2.025 -0.480 -1.146 0.434 1.650 0.897 RESID 23 (T): -4.370 0.272 2.174 -1.637 2.522 -0.598 RESID 24 (A): -3.830 -0.193 -0.748 0.842 0.210 0.501 RESID 25 (R): -3.764 0.745 1.861 -0.663 0.022 -0.161 RESID 26 (D): 5.623 -0.145 ----- 0.532 -0.440 0.667 RESID 27 (P): ----- -0.046 -0.430 1.468 -0.120 ----- RESID 28 (E): -2.748 -0.024 ----- 0.151 2.544 -0.011 RESID 29 (G): 1.162 ----- 0.555 -0.496 ----- 0.823 RESID 30 (K): 4.535 ----- 1.147 1.657 -0.485 1.253 RESID 31 (I): 2.603 -0.253 -0.200 1.894 0.223 0.114 RESID 32 (Y): -3.915 0.626 -1.711 0.862 -1.293 -0.076 RESID 33 (Y): 1.220 0.290 1.065 0.787 0.971 0.161 RESID 34 (Y): 0.568 0.858 -2.089 1.144 3.831 0.014 RESID 35 (H): 2.864 -1.480 2.838 -0.383 -1.430 -1.427 RESID 36 (V): 0.827 -0.186 -0.317 -0.088 0.330 -0.534 RESID 37 (I): 2.982 0.275 0.147 -0.804 1.332 0.460 RESID 38 (T): 4.236 -0.212 1.238 0.261 0.009 0.794 RESID 39 (R): -2.956 -0.193 0.225 -0.374 -0.998 0.232 RESID 40 (Q): 2.142 -1.302 -0.656 1.701 -3.811 -0.577 RESID 41 (T): -5.892 0.634 2.408 -2.022 3.058 -0.385 RESID 42 (Q): -13.505 -0.103 0.446 0.773 0.772 -0.077 RESID 43 (W): -4.838 ----- 0.080 0.556 1.762 1.089 RESID 44 (D): -3.915 0.180 ----- -2.869 -0.247 0.102 RESID 46 (P): ----- -0.926 -1.402 -1.605 -2.375 ----- RESID 47 (T): -4.348 -0.419 -1.454 0.670 1.756 -0.799 RESID 48 (W): 0.568 0.059 -0.375 -1.962 -0.598 0.392 RESID 49 (E): 7.995 -0.567 1.156 0.087 -3.033 0.061 RESID 50 (S): 1.336 -0.481 ----- 1.426 -0.635 -0.385 RESID 51 (P): ----- -0.259 -0.795 0.598 -0.091 ----- RESID 52 (G): 3.486 ----- -1.260 -1.824 ----- -0.254 RESID 53 (D): 0.771 0.078 -0.824 -2.084 0.491 0.184 RESID 54 (D): 0.751 -0.218 0.047 -0.231 -1.643 0.504 RESID 55 (A): 4.524 -0.374 1.295 0.798 -2.396 0.050 DATA CS_STAT_INFO N RMS: 4.270 ppm Count: 39 Average Difference: -0.202 +/- 4.321 ppm DATA CS_STAT_INFO HA RMS: 0.498 ppm Count: 44 Average Difference: 0.117 +/- 0.489 ppm DATA CS_STAT_INFO C RMS: 1.277 ppm Count: 38 Average Difference: 0.006 +/- 1.294 ppm DATA CS_STAT_INFO CA RMS: 1.198 ppm Count: 44 Average Difference: 0.000 +/- 1.212 ppm DATA CS_STAT_INFO CB RMS: 1.593 ppm Count: 42 Average Difference: 0.097 +/- 1.609 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 39 Average Difference: -0.150 +/- 0.557 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.587 117.587 115.657 1.930 RESID 2 (S): HA 4.412 4.412 4.323 0.089 RESID 2 (S): C 173.921 173.921 174.684 -0.763 RESID 2 (S): CA 58.253 58.253 60.774 -2.521 RESID 2 (S): CB 63.958 63.958 63.570 0.388 RESID 2 (S): H 8.036 8.036 8.914 -0.878 RESID 3 (D): N 122.646 122.646 120.094 2.552 RESID 3 (D): HA 4.531 4.531 4.715 -0.184 RESID 3 (D): C 175.710 175.710 175.617 0.093 RESID 3 (D): CA 54.099 54.099 55.448 -1.349 RESID 3 (D): CB 41.079 41.079 41.657 -0.579 RESID 3 (D): H 8.453 8.453 8.556 -0.103 RESID 4 (L): N 123.784 123.784 119.098 4.686 RESID 4 (L): HA 4.473 4.473 4.871 -0.398 RESID 4 (L): CA 52.953 52.953 51.821 1.132 RESID 4 (L): CB 41.653 41.653 45.034 -3.381 RESID 4 (L): H 8.178 8.178 7.614 0.564 RESID 7 (P): HA 4.448 4.448 4.641 -0.193 RESID 7 (P): C 174.930 174.930 175.877 -0.947 RESID 7 (P): CA 61.363 61.363 62.326 -0.963 RESID 7 (P): CB 32.014 32.014 32.807 -0.793 RESID 8 (S): N 116.891 116.891 116.669 0.222 RESID 8 (S): HA 3.980 3.980 4.928 -0.948 RESID 8 (S): CA 57.703 57.703 56.942 0.761 RESID 8 (S): CB 62.241 62.241 63.321 -1.080 RESID 8 (S): H 8.281 8.281 8.329 -0.047 RESID 14 (T): C 175.383 175.383 174.172 1.211 RESID 15 (I): N 126.726 126.726 122.217 4.509 RESID 15 (I): HA 4.075 4.075 3.950 0.125 RESID 15 (I): C 175.223 175.223 176.432 -1.209 RESID 15 (I): CA 60.716 60.716 61.184 -0.468 RESID 15 (I): CB 38.878 38.878 38.899 -0.021 RESID 15 (I): H 8.344 8.344 7.608 0.736 RESID 16 (V): N 128.233 128.233 128.046 0.187 RESID 16 (V): HA 4.041 4.041 4.215 -0.174 RESID 16 (V): C 175.413 175.413 175.752 -0.339 RESID 16 (V): CA 61.884 61.884 63.362 -1.478 RESID 16 (V): CB 32.472 32.472 32.585 -0.113 RESID 16 (V): H 8.374 8.374 8.346 0.028 RESID 17 (L): N 128.084 128.084 118.734 9.350 RESID 17 (L): HA 4.482 4.482 4.925 -0.443 RESID 17 (L): CA 52.176 52.176 52.140 0.036 RESID 17 (L): CB 42.034 42.034 41.634 0.400 RESID 17 (L): H 8.488 8.488 8.019 0.469 RESID 19 (P): HA 4.110 4.110 4.208 -0.098 RESID 19 (P): C 176.801 176.801 176.367 0.434 RESID 19 (P): CA 63.788 63.788 64.118 -0.330 RESID 19 (P): CB 31.976 31.976 31.131 0.845 RESID 20 (N): N 111.397 111.397 113.444 -2.047 RESID 20 (N): HA 3.898 3.898 4.376 -0.478 RESID 20 (N): C 172.167 172.167 175.257 -3.090 RESID 20 (N): CA 55.054 55.054 53.991 1.063 RESID 20 (N): CB 36.712 36.712 37.631 -0.919 RESID 20 (N): H 8.516 8.516 8.247 0.269 RESID 21 (W): N 117.522 117.522 118.253 -0.731 RESID 21 (W): HA 5.006 5.006 4.474 0.532 RESID 21 (W): C 175.534 175.534 175.591 -0.057 RESID 21 (W): CA 57.056 57.056 55.987 1.069 RESID 21 (W): CB 31.558 31.558 29.581 1.976 RESID 21 (W): H 7.317 7.317 7.076 0.241 RESID 22 (K): N 121.530 121.530 118.541 2.989 RESID 22 (K): HA 4.457 4.457 4.748 -0.291 RESID 22 (K): C 174.479 174.479 175.218 -0.739 RESID 22 (K): CA 54.265 54.265 53.621 0.644 RESID 22 (K): CB 37.342 37.342 35.778 1.564 RESID 22 (K): H 8.947 8.947 8.195 0.752 RESID 23 (T): N 108.162 108.162 114.206 -6.044 RESID 23 (T): HA 4.961 4.961 4.766 0.195 RESID 23 (T): C 175.581 175.581 173.396 2.185 RESID 23 (T): CA 59.375 59.375 60.527 -1.152 RESID 23 (T): CB 71.708 71.708 70.221 1.487 RESID 23 (T): H 7.700 7.700 8.390 -0.690 RESID 24 (A): N 124.178 124.178 127.100 -2.922 RESID 24 (A): HA 4.243 4.243 4.488 -0.245 RESID 24 (A): C 173.562 173.562 173.989 -0.427 RESID 24 (A): CA 50.533 50.533 52.000 -1.467 RESID 24 (A): CB 21.856 21.856 21.252 0.604 RESID 24 (A): H 8.265 8.265 8.663 -0.398 RESID 25 (R): N 115.093 115.093 117.013 -1.920 RESID 25 (R): HA 5.222 5.222 4.872 0.350 RESID 25 (R): C 176.749 176.749 175.502 1.247 RESID 25 (R): CA 53.777 53.777 54.509 -0.732 RESID 25 (R): CB 33.601 33.601 33.436 0.165 RESID 25 (R): H 7.866 7.866 8.276 -0.410 RESID 26 (D): N 126.621 126.621 121.582 5.039 RESID 26 (D): HA 4.849 4.849 5.103 -0.254 RESID 26 (D): CA 52.625 52.625 52.628 -0.003 RESID 26 (D): CB 40.594 40.594 41.281 -0.686 RESID 26 (D): H 9.377 9.377 8.769 0.608 RESID 27 (P): HA 4.305 4.305 4.325 -0.020 RESID 27 (P): C 176.323 176.323 176.332 -0.009 RESID 27 (P): CA 65.656 65.656 64.764 0.892 RESID 27 (P): CB 31.959 31.959 31.843 0.116 RESID 28 (E): N 115.086 115.086 118.558 -3.472 RESID 28 (E): HA 4.344 4.344 4.407 -0.063 RESID 28 (E): CA 55.671 55.671 55.242 0.429 RESID 28 (E): CB 30.313 30.313 27.720 2.593 RESID 28 (E): H 7.933 7.933 8.007 -0.074 RESID 29 (G): N 108.180 108.180 107.146 1.034 RESID 29 (G): C 174.929 174.929 174.093 0.836 RESID 29 (G): CA 45.348 45.348 46.009 -0.661 RESID 29 (G): H 8.429 8.429 7.651 0.778 RESID 30 (K): N 124.331 124.331 120.035 4.296 RESID 30 (K): C 176.537 176.537 175.396 1.141 RESID 30 (K): CA 57.723 57.723 55.760 1.963 RESID 30 (K): CB 32.465 32.465 33.188 -0.723 RESID 30 (K): H 8.895 8.895 7.648 1.247 RESID 31 (I): N 125.574 125.574 123.000 2.574 RESID 31 (I): HA 4.201 4.201 4.122 0.079 RESID 31 (I): C 174.866 174.866 175.511 -0.645 RESID 31 (I): CA 61.221 61.221 59.817 1.404 RESID 31 (I): CB 39.168 39.168 38.279 0.889 RESID 31 (I): H 8.398 8.398 8.330 0.068 RESID 32 (Y): N 120.913 120.913 124.130 -3.217 RESID 32 (Y): HA 4.944 4.944 4.945 -0.001 RESID 32 (Y): C 171.083 171.083 172.862 -1.779 RESID 32 (Y): CA 55.654 55.654 54.869 0.785 RESID 32 (Y): CB 39.566 39.566 41.135 -1.569 RESID 32 (Y): H 8.613 8.613 8.850 -0.237 RESID 33 (Y): N 116.422 116.422 115.991 0.431 RESID 33 (Y): HA 5.290 5.290 5.256 0.034 RESID 33 (Y): C 175.406 175.406 174.440 0.966 RESID 33 (Y): CA 56.476 56.476 55.961 0.515 RESID 33 (Y): CB 41.891 41.891 41.015 0.876 RESID 33 (Y): H 8.644 8.644 8.979 -0.335 RESID 34 (Y): N 117.976 117.976 117.305 0.671 RESID 34 (Y): HA 5.954 5.954 5.492 0.462 RESID 34 (Y): C 170.962 170.962 174.337 -3.375 RESID 34 (Y): CA 55.440 55.440 55.504 -0.064 RESID 34 (Y): CB 43.569 43.569 40.772 2.797 RESID 34 (Y): H 9.266 9.266 9.306 -0.040 RESID 35 (H): N 124.263 124.263 123.558 0.705 RESID 35 (H): HA 3.885 3.885 5.105 -1.220 RESID 35 (H): C 178.636 178.636 175.684 2.952 RESID 35 (H): CA 54.788 54.788 56.173 -1.385 RESID 35 (H): CB 32.272 32.272 32.126 0.146 RESID 35 (H): H 7.644 7.644 9.122 -1.478 RESID 36 (V): N 123.179 123.179 123.619 -0.440 RESID 36 (V): HA 3.669 3.669 4.074 -0.405 RESID 36 (V): C 176.537 176.537 177.128 -0.591 RESID 36 (V): CA 64.572 64.572 65.175 -0.603 RESID 36 (V): CB 31.914 31.914 31.955 -0.041 RESID 36 (V): H 8.503 8.503 8.765 -0.262 RESID 37 (I): N 120.710 120.710 118.456 2.254 RESID 37 (I): HA 4.113 4.113 3.889 0.224 RESID 37 (I): C 178.177 178.177 178.199 -0.022 RESID 37 (I): CA 62.557 62.557 64.297 -1.740 RESID 37 (I): CB 38.116 38.116 37.722 0.394 RESID 37 (I): H 8.845 8.845 8.260 0.585 RESID 38 (T): N 112.090 112.090 110.535 1.555 RESID 38 (T): HA 3.939 3.939 4.180 -0.241 RESID 38 (T): C 176.610 176.610 175.169 1.441 RESID 38 (T): CA 63.049 63.049 63.210 -0.161 RESID 38 (T): CB 69.301 69.301 68.952 0.349 RESID 38 (T): H 8.889 8.889 8.358 0.531 RESID 39 (R): N 113.685 113.685 117.536 -3.851 RESID 39 (R): HA 3.932 3.932 4.210 -0.278 RESID 39 (R): C 174.683 174.683 174.490 0.193 RESID 39 (R): CA 56.784 56.784 57.297 -0.513 RESID 39 (R): CB 25.977 25.977 27.013 -1.036 RESID 39 (R): H 8.059 8.059 7.979 0.080 RESID 40 (Q): N 118.874 118.874 116.478 2.396 RESID 40 (Q): HA 4.235 4.235 5.476 -1.241 RESID 40 (Q): C 174.846 174.846 175.454 -0.608 RESID 40 (Q): CA 56.092 56.092 54.172 1.920 RESID 40 (Q): CB 29.485 29.485 33.570 -4.085 RESID 40 (Q): H 7.689 7.689 7.914 -0.225 RESID 41 (T): N 110.442 110.442 115.736 -5.294 RESID 41 (T): HA 5.789 5.789 5.227 0.562 RESID 41 (T): C 174.892 174.892 173.122 1.770 RESID 41 (T): CA 59.109 59.109 60.212 -1.103 RESID 41 (T): CB 73.064 73.064 69.921 3.143 RESID 41 (T): H 8.149 8.149 8.535 -0.386 RESID 42 (Q): N 113.851 113.851 125.887 -12.036 RESID 42 (Q): HA 4.309 4.309 4.817 -0.508 RESID 42 (Q): C 174.849 174.849 176.097 -1.248 RESID 42 (Q): CA 55.340 55.340 54.679 0.661 RESID 42 (Q): CB 32.221 32.221 31.028 1.193 RESID 42 (Q): H 9.092 9.092 9.204 -0.112 RESID 43 (W): N 120.309 120.309 122.970 -2.661 RESID 43 (W): C 176.109 176.109 176.394 -0.285 RESID 43 (W): CA 59.210 59.210 58.631 0.579 RESID 43 (W): CB 31.257 31.257 29.690 1.567 RESID 43 (W): H 8.988 8.988 8.548 0.440 RESID 44 (D): N 116.214 116.214 119.779 -3.565 RESID 44 (D): HA 5.048 5.048 4.873 0.175 RESID 44 (D): CA 51.638 51.638 54.221 -2.583 RESID 44 (D): CB 40.185 40.185 40.306 -0.121 RESID 44 (D): H 7.806 7.806 7.405 0.401 RESID 46 (P): HA 3.744 3.744 4.878 -1.134 RESID 46 (P): C 175.368 175.368 177.803 -2.435 RESID 46 (P): CA 61.186 61.186 62.337 -1.151 RESID 46 (P): CB 30.471 30.471 33.013 -2.542 RESID 47 (T): N 112.549 112.549 116.996 -4.447 RESID 47 (T): HA 4.140 4.140 4.305 -0.165 RESID 47 (T): C 174.132 174.132 174.613 -0.481 RESID 47 (T): CA 60.809 60.809 60.663 0.146 RESID 47 (T): CB 70.206 70.206 67.930 2.276 RESID 47 (T): H 7.706 7.706 8.666 -0.960 RESID 48 (W): N 123.411 123.411 119.698 3.713 RESID 48 (W): HA 4.340 4.340 5.138 -0.798 RESID 48 (W): C 175.852 175.852 175.341 0.511 RESID 48 (W): CA 57.750 57.750 56.663 1.087 RESID 48 (W): CB 29.261 29.261 29.168 0.093 RESID 48 (W): H 8.432 8.432 7.949 0.483 RESID 49 (E): N 123.053 123.053 116.251 6.802 RESID 49 (E): HA 4.157 4.157 4.086 0.071 RESID 49 (E): C 175.724 175.724 174.654 1.070 RESID 49 (E): CA 56.016 56.016 54.843 1.173 RESID 49 (E): CB 30.509 30.509 32.286 -1.777 RESID 49 (E): H 8.246 8.246 7.040 1.206 RESID 50 (S): N 118.135 118.135 115.924 2.211 RESID 50 (S): HA 4.436 4.436 4.727 -0.291 RESID 50 (S): CA 56.119 56.119 54.281 1.839 RESID 50 (S): CB 63.309 63.309 64.597 -1.288 RESID 50 (S): H 8.228 8.228 8.106 0.122 RESID 51 (P): HA 4.299 4.299 4.464 -0.165 RESID 51 (P): C 177.365 177.365 177.759 -0.394 RESID 51 (P): CA 63.458 63.458 62.534 0.924 RESID 51 (P): CB 32.004 32.004 32.233 -0.230 RESID 52 (G): N 109.163 109.163 105.364 3.799 RESID 52 (G): C 173.865 173.865 176.298 -2.433 RESID 52 (G): CA 45.040 45.040 46.337 -1.297 RESID 52 (G): H 8.309 8.309 8.461 -0.152 RESID 53 (D): N 120.553 120.553 120.697 -0.144 RESID 53 (D): HA 4.507 4.507 4.404 0.103 RESID 53 (D): C 176.049 176.049 177.294 -1.245 RESID 53 (D): CA 54.385 54.385 56.445 -2.060 RESID 53 (D): CB 41.202 41.202 40.466 0.736 RESID 53 (D): H 8.175 8.175 8.343 -0.168 RESID 54 (D): N 119.209 119.209 118.752 0.457 RESID 54 (D): HA 4.483 4.483 4.567 -0.084 RESID 54 (D): C 175.804 175.804 177.626 -1.822 RESID 54 (D): CA 54.197 54.197 55.172 -0.975 RESID 54 (D): CB 40.934 40.934 41.664 -0.730 RESID 54 (D): H 8.287 8.287 7.808 0.479 RESID 55 (A): N 124.837 124.837 120.721 4.116 RESID 55 (A): HA 4.186 4.186 4.323 -0.137 RESID 55 (A): C 176.839 176.839 177.752 -0.913 RESID 55 (A): CA 52.271 52.271 53.433 -1.162 RESID 55 (A): CB 19.294 19.294 19.550 -0.256 RESID 55 (A): H 8.119 8.119 7.882 0.237 N HA C CA CB H RESID 3 (D): 2.552 -0.184 0.093 -1.349 -0.579 -0.103 RESID 4 (L): 4.686 -0.398 ----- 1.132 -3.381 0.564 RESID 7 (P): ----- -0.193 -0.947 -0.963 -0.793 ----- RESID 8 (S): 0.222 -0.948 ----- 0.761 -1.080 -0.047 RESID 14 (T): ----- ----- 1.211 ----- ----- ----- RESID 15 (I): 4.509 0.125 -1.209 -0.468 -0.021 0.736 RESID 16 (V): 0.187 -0.174 -0.339 -1.478 -0.113 0.028 RESID 17 (L): 9.350 -0.443 ----- 0.036 0.400 0.469 RESID 19 (P): ----- -0.098 0.434 -0.330 0.845 ----- RESID 20 (N): -2.047 -0.478 -3.090 1.063 -0.919 0.269 RESID 21 (W): -0.731 0.532 -0.057 1.069 1.976 0.241 RESID 22 (K): 2.989 -0.291 -0.739 0.644 1.564 0.752 RESID 23 (T): -6.044 0.195 2.185 -1.152 1.487 -0.690 RESID 24 (A): -2.922 -0.245 -0.427 -1.467 0.604 -0.398 RESID 25 (R): -1.920 0.350 1.247 -0.732 0.165 -0.410 RESID 26 (D): 5.039 -0.254 ----- -0.003 -0.686 0.608 RESID 27 (P): ----- -0.020 -0.009 0.892 0.116 ----- RESID 28 (E): -3.472 -0.063 ----- 0.429 2.593 -0.074 RESID 29 (G): 1.034 ----- 0.836 -0.661 ----- 0.778 RESID 30 (K): 4.296 ----- 1.141 1.963 -0.723 1.247 RESID 31 (I): 2.574 0.079 -0.645 1.404 0.889 0.068 RESID 32 (Y): -3.217 -0.001 -1.779 0.785 -1.569 -0.237 RESID 33 (Y): 0.431 0.034 0.966 0.515 0.876 -0.335 RESID 34 (Y): 0.671 0.462 -3.375 -0.064 2.797 -0.040 RESID 35 (H): 0.705 -1.220 2.952 -1.385 0.146 -1.478 RESID 36 (V): -0.440 -0.405 -0.591 -0.603 -0.041 -0.262 RESID 37 (I): 2.254 0.224 -0.022 -1.740 0.394 0.585 RESID 38 (T): 1.555 -0.241 1.441 -0.161 0.349 0.531 RESID 39 (R): -3.851 -0.278 0.193 -0.513 -1.036 0.080 RESID 40 (Q): 2.396 -1.241 -0.608 1.920 -4.085 -0.225 RESID 41 (T): -5.294 0.562 1.770 -1.103 3.143 -0.386 RESID 42 (Q): -12.036 -0.508 -1.248 0.661 1.193 -0.112 RESID 43 (W): -2.661 ----- -0.285 0.579 1.567 0.440 RESID 44 (D): -3.565 0.175 ----- -2.583 -0.121 0.401 RESID 46 (P): ----- -1.134 -2.435 -1.151 -2.542 ----- RESID 47 (T): -4.447 -0.165 -0.481 0.146 2.276 -0.960 RESID 48 (W): 3.713 -0.798 0.511 1.087 0.093 0.483 RESID 49 (E): 6.802 0.071 1.070 1.173 -1.777 1.206 RESID 50 (S): 2.211 -0.291 ----- 1.839 -1.288 0.122 RESID 51 (P): ----- -0.165 -0.394 0.924 -0.230 ----- RESID 52 (G): 3.799 ----- -2.433 -1.297 ----- -0.152 RESID 53 (D): -0.144 0.103 -1.245 -2.060 0.736 -0.168 RESID 54 (D): 0.457 -0.084 -1.822 -0.975 -0.730 0.479 RESID 55 (A): 4.116 -0.137 -0.913 -1.162 -0.256 0.237 DATA CS_STAT_INFO N RMS: 3.970 ppm Count: 39 Average Difference: -0.402 +/- 4.002 ppm DATA CS_STAT_INFO HA RMS: 0.457 ppm Count: 44 Average Difference: 0.146 +/- 0.438 ppm DATA CS_STAT_INFO C RMS: 1.404 ppm Count: 38 Average Difference: 0.258 +/- 1.399 ppm DATA CS_STAT_INFO CA RMS: 1.193 ppm Count: 44 Average Difference: 0.157 +/- 1.196 ppm DATA CS_STAT_INFO CB RMS: 1.492 ppm Count: 42 Average Difference: -0.063 +/- 1.508 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 39 Average Difference: -0.086 +/- 0.566 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.587 117.587 114.774 2.813 RESID 2 (S): HA 4.412 4.412 4.271 0.141 RESID 2 (S): C 173.921 173.921 174.383 -0.462 RESID 2 (S): CA 58.253 58.253 60.772 -2.519 RESID 2 (S): CB 63.958 63.958 63.438 0.520 RESID 2 (S): H 8.036 8.036 7.694 0.342 RESID 3 (D): N 122.646 122.646 119.543 3.103 RESID 3 (D): HA 4.531 4.531 4.614 -0.083 RESID 3 (D): C 175.710 175.710 175.419 0.291 RESID 3 (D): CA 54.099 54.099 55.416 -1.317 RESID 3 (D): CB 41.079 41.079 41.437 -0.358 RESID 3 (D): H 8.453 8.453 8.004 0.449 RESID 4 (L): N 123.784 123.784 118.949 4.835 RESID 4 (L): HA 4.473 4.473 4.705 -0.232 RESID 4 (L): CA 52.953 52.953 51.441 1.512 RESID 4 (L): CB 41.653 41.653 45.052 -3.399 RESID 4 (L): H 8.178 8.178 7.189 0.989 RESID 7 (P): HA 4.448 4.448 4.613 -0.165 RESID 7 (P): C 174.930 174.930 176.237 -1.307 RESID 7 (P): CA 61.363 61.363 62.294 -0.931 RESID 7 (P): CB 32.014 32.014 32.898 -0.884 RESID 8 (S): N 116.891 116.891 117.622 -0.731 RESID 8 (S): HA 3.980 3.980 4.870 -0.890 RESID 8 (S): CA 57.703 57.703 56.333 1.370 RESID 8 (S): CB 62.241 62.241 63.286 -1.045 RESID 8 (S): H 8.281 8.281 8.703 -0.422 RESID 14 (T): C 175.383 175.383 174.839 0.544 RESID 15 (I): N 126.726 126.726 121.589 5.137 RESID 15 (I): HA 4.075 4.075 3.818 0.257 RESID 15 (I): C 175.223 175.223 175.518 -0.295 RESID 15 (I): CA 60.716 60.716 61.416 -0.701 RESID 15 (I): CB 38.878 38.878 38.786 0.092 RESID 15 (I): H 8.344 8.344 7.587 0.757 RESID 16 (V): N 128.233 128.233 125.907 2.326 RESID 16 (V): HA 4.041 4.041 2.850 1.190 RESID 16 (V): C 175.413 175.413 174.561 0.852 RESID 16 (V): CA 61.884 61.884 62.001 -0.117 RESID 16 (V): CB 32.472 32.472 32.252 0.220 RESID 16 (V): H 8.374 8.374 7.793 0.581 RESID 17 (L): N 128.084 128.084 117.942 10.142 RESID 17 (L): HA 4.482 4.482 4.688 -0.206 RESID 17 (L): CA 52.176 52.176 51.284 0.892 RESID 17 (L): CB 42.034 42.034 42.416 -0.382 RESID 17 (L): H 8.488 8.488 7.551 0.937 RESID 19 (P): HA 4.110 4.110 4.720 -0.610 RESID 19 (P): C 176.801 176.801 177.128 -0.327 RESID 19 (P): CA 63.788 63.788 64.218 -0.430 RESID 19 (P): CB 31.976 31.976 31.532 0.444 RESID 20 (N): N 111.397 111.397 114.894 -3.497 RESID 20 (N): HA 3.898 3.898 4.520 -0.622 RESID 20 (N): C 172.167 172.167 175.335 -3.168 RESID 20 (N): CA 55.054 55.054 54.850 0.204 RESID 20 (N): CB 36.712 36.712 37.929 -1.217 RESID 20 (N): H 8.516 8.516 8.379 0.137 RESID 21 (W): N 117.522 117.522 122.150 -4.628 RESID 21 (W): HA 5.006 5.006 4.845 0.161 RESID 21 (W): C 175.534 175.534 175.328 0.206 RESID 21 (W): CA 57.056 57.056 56.004 1.052 RESID 21 (W): CB 31.558 31.558 32.073 -0.515 RESID 21 (W): H 7.317 7.317 7.728 -0.411 RESID 22 (K): N 121.530 121.530 118.988 2.542 RESID 22 (K): HA 4.457 4.457 4.938 -0.481 RESID 22 (K): C 174.479 174.479 175.917 -1.438 RESID 22 (K): CA 54.265 54.265 54.013 0.252 RESID 22 (K): CB 37.342 37.342 35.585 1.757 RESID 22 (K): H 8.947 8.947 7.755 1.192 RESID 23 (T): N 108.162 108.162 113.795 -5.633 RESID 23 (T): HA 4.961 4.961 4.169 0.792 RESID 23 (T): C 175.581 175.581 172.839 2.742 RESID 23 (T): CA 59.375 59.375 60.225 -0.850 RESID 23 (T): CB 71.708 71.708 68.738 2.970 RESID 23 (T): H 7.700 7.700 8.301 -0.601 RESID 24 (A): N 124.178 124.178 128.473 -4.295 RESID 24 (A): HA 4.243 4.243 4.372 -0.129 RESID 24 (A): C 173.562 173.562 173.895 -0.333 RESID 24 (A): CA 50.533 50.533 50.658 -0.125 RESID 24 (A): CB 21.856 21.856 21.750 0.106 RESID 24 (A): H 8.265 8.265 8.208 0.057 RESID 25 (R): N 115.093 115.093 119.593 -4.500 RESID 25 (R): HA 5.222 5.222 4.870 0.352 RESID 25 (R): C 176.749 176.749 174.665 2.084 RESID 25 (R): CA 53.777 53.777 54.900 -1.123 RESID 25 (R): CB 33.601 33.601 33.253 0.348 RESID 25 (R): H 7.866 7.866 8.173 -0.307 RESID 26 (D): N 126.621 126.621 123.473 3.148 RESID 26 (D): HA 4.849 4.849 5.051 -0.202 RESID 26 (D): CA 52.625 52.625 53.015 -0.390 RESID 26 (D): CB 40.594 40.594 41.671 -1.077 RESID 26 (D): H 9.377 9.377 9.004 0.373 RESID 27 (P): HA 4.305 4.305 4.286 0.019 RESID 27 (P): C 176.323 176.323 176.486 -0.163 RESID 27 (P): CA 65.656 65.656 64.631 1.025 RESID 27 (P): CB 31.959 31.959 31.769 0.190 RESID 28 (E): N 115.086 115.086 117.841 -2.755 RESID 28 (E): HA 4.344 4.344 4.331 0.013 RESID 28 (E): CA 55.671 55.671 55.491 0.180 RESID 28 (E): CB 30.313 30.313 27.678 2.635 RESID 28 (E): H 7.933 7.933 8.104 -0.171 RESID 29 (G): N 108.180 108.180 107.360 0.820 RESID 29 (G): C 174.929 174.929 174.514 0.415 RESID 29 (G): CA 45.348 45.348 46.095 -0.747 RESID 29 (G): H 8.429 8.429 7.587 0.842 RESID 30 (K): N 124.331 124.331 120.514 3.817 RESID 30 (K): C 176.537 176.537 175.012 1.525 RESID 30 (K): CA 57.723 57.723 55.624 2.099 RESID 30 (K): CB 32.465 32.465 33.324 -0.859 RESID 30 (K): H 8.895 8.895 7.796 1.099 RESID 31 (I): N 125.574 125.574 122.513 3.061 RESID 31 (I): HA 4.201 4.201 4.009 0.192 RESID 31 (I): C 174.866 174.866 175.320 -0.454 RESID 31 (I): CA 61.221 61.221 59.636 1.585 RESID 31 (I): CB 39.168 39.168 38.246 0.922 RESID 31 (I): H 8.398 8.398 8.375 0.023 RESID 32 (Y): N 120.913 120.913 123.231 -2.318 RESID 32 (Y): HA 4.944 4.944 4.903 0.041 RESID 32 (Y): C 171.083 171.083 172.508 -1.425 RESID 32 (Y): CA 55.654 55.654 55.246 0.408 RESID 32 (Y): CB 39.566 39.566 40.482 -0.916 RESID 32 (Y): H 8.613 8.613 8.741 -0.128 RESID 33 (Y): N 116.422 116.422 116.645 -0.223 RESID 33 (Y): HA 5.290 5.290 4.579 0.711 RESID 33 (Y): C 175.406 175.406 174.346 1.060 RESID 33 (Y): CA 56.476 56.476 56.488 -0.012 RESID 33 (Y): CB 41.891 41.891 41.522 0.369 RESID 33 (Y): H 8.644 8.644 8.987 -0.343 RESID 34 (Y): N 117.976 117.976 118.095 -0.119 RESID 34 (Y): HA 5.954 5.954 4.974 0.980 RESID 34 (Y): C 170.962 170.962 173.099 -2.137 RESID 34 (Y): CA 55.440 55.440 54.291 1.149 RESID 34 (Y): CB 43.569 43.569 39.867 3.702 RESID 34 (Y): H 9.266 9.266 9.120 0.146 RESID 35 (H): N 124.263 124.263 120.496 3.767 RESID 35 (H): HA 3.885 3.885 5.383 -1.498 RESID 35 (H): C 178.636 178.636 175.923 2.713 RESID 35 (H): CA 54.788 54.788 55.030 -0.242 RESID 35 (H): CB 32.272 32.272 33.511 -1.239 RESID 35 (H): H 7.644 7.644 9.048 -1.404 RESID 36 (V): N 123.179 123.179 122.763 0.416 RESID 36 (V): HA 3.669 3.669 3.824 -0.155 RESID 36 (V): C 176.537 176.537 176.811 -0.274 RESID 36 (V): CA 64.572 64.572 64.776 -0.204 RESID 36 (V): CB 31.914 31.914 31.579 0.335 RESID 36 (V): H 8.503 8.503 8.982 -0.479 RESID 37 (I): N 120.710 120.710 118.469 2.241 RESID 37 (I): HA 4.113 4.113 3.845 0.268 RESID 37 (I): C 178.177 178.177 178.074 0.103 RESID 37 (I): CA 62.557 62.557 63.946 -1.389 RESID 37 (I): CB 38.116 38.116 37.221 0.895 RESID 37 (I): H 8.845 8.845 8.380 0.465 RESID 38 (T): N 112.090 112.090 111.057 1.033 RESID 38 (T): HA 3.939 3.939 4.147 -0.208 RESID 38 (T): C 176.610 176.610 174.891 1.719 RESID 38 (T): CA 63.049 63.049 63.249 -0.200 RESID 38 (T): CB 69.301 69.301 68.896 0.405 RESID 38 (T): H 8.889 8.889 8.288 0.601 RESID 39 (R): N 113.685 113.685 117.375 -3.690 RESID 39 (R): HA 3.932 3.932 4.129 -0.197 RESID 39 (R): C 174.683 174.683 174.633 0.050 RESID 39 (R): CA 56.784 56.784 57.320 -0.536 RESID 39 (R): CB 25.977 25.977 26.900 -0.923 RESID 39 (R): H 8.059 8.059 7.750 0.309 RESID 40 (Q): N 118.874 118.874 117.340 1.534 RESID 40 (Q): HA 4.235 4.235 5.540 -1.305 RESID 40 (Q): C 174.846 174.846 175.568 -0.722 RESID 40 (Q): CA 56.092 56.092 54.300 1.792 RESID 40 (Q): CB 29.485 29.485 33.660 -4.175 RESID 40 (Q): H 7.689 7.689 8.450 -0.761 RESID 41 (T): N 110.442 110.442 117.174 -6.732 RESID 41 (T): HA 5.789 5.789 5.277 0.512 RESID 41 (T): C 174.892 174.892 172.448 2.444 RESID 41 (T): CA 59.109 59.109 60.977 -1.867 RESID 41 (T): CB 73.064 73.064 70.028 3.036 RESID 41 (T): H 8.149 8.149 8.356 -0.207 RESID 42 (Q): N 113.851 113.851 127.013 -13.162 RESID 42 (Q): HA 4.309 4.309 4.582 -0.273 RESID 42 (Q): C 174.849 174.849 174.575 0.274 RESID 42 (Q): CA 55.340 55.340 54.825 0.515 RESID 42 (Q): CB 32.221 32.221 31.782 0.439 RESID 42 (Q): H 9.092 9.092 9.342 -0.250 RESID 43 (W): N 120.309 120.309 123.836 -3.527 RESID 43 (W): C 176.109 176.109 176.069 0.040 RESID 43 (W): CA 59.210 59.210 58.921 0.289 RESID 43 (W): CB 31.257 31.257 29.750 1.507 RESID 43 (W): H 8.988 8.988 8.171 0.817 RESID 44 (D): N 116.214 116.214 119.633 -3.419 RESID 44 (D): HA 5.048 5.048 4.837 0.211 RESID 44 (D): CA 51.638 51.638 54.449 -2.811 RESID 44 (D): CB 40.185 40.185 38.816 1.369 RESID 44 (D): H 7.806 7.806 7.577 0.229 RESID 46 (P): HA 3.744 3.744 4.366 -0.622 RESID 46 (P): C 175.368 175.368 177.639 -2.271 RESID 46 (P): CA 61.186 61.186 63.049 -1.863 RESID 46 (P): CB 30.471 30.471 32.285 -1.813 RESID 47 (T): N 112.549 112.549 116.834 -4.285 RESID 47 (T): HA 4.140 4.140 4.189 -0.049 RESID 47 (T): C 174.132 174.132 175.016 -0.884 RESID 47 (T): CA 60.809 60.809 59.810 0.998 RESID 47 (T): CB 70.206 70.206 66.897 3.309 RESID 47 (T): H 7.706 7.706 8.404 -0.698 RESID 48 (W): N 123.411 123.411 123.005 0.406 RESID 48 (W): HA 4.340 4.340 4.340 0.000 RESID 48 (W): C 175.852 175.852 175.989 -0.137 RESID 48 (W): CA 57.750 57.750 59.036 -1.286 RESID 48 (W): CB 29.261 29.261 29.803 -0.542 RESID 48 (W): H 8.432 8.432 7.645 0.787 RESID 49 (E): N 123.053 123.053 114.213 8.840 RESID 49 (E): HA 4.157 4.157 4.973 -0.816 RESID 49 (E): C 175.724 175.724 174.573 1.151 RESID 49 (E): CA 56.016 56.016 54.856 1.159 RESID 49 (E): CB 30.509 30.509 33.367 -2.858 RESID 49 (E): H 8.246 8.246 7.564 0.682 RESID 50 (S): N 118.135 118.135 114.872 3.263 RESID 50 (S): HA 4.436 4.436 5.112 -0.676 RESID 50 (S): CA 56.119 56.119 55.595 0.524 RESID 50 (S): CB 63.309 63.309 64.926 -1.617 RESID 50 (S): H 8.228 8.228 8.497 -0.269 RESID 51 (P): HA 4.299 4.299 4.430 -0.131 RESID 51 (P): C 177.365 177.365 178.648 -1.283 RESID 51 (P): CA 63.458 63.458 64.080 -0.622 RESID 51 (P): CB 32.004 32.004 32.065 -0.061 RESID 52 (G): N 109.163 109.163 105.094 4.069 RESID 52 (G): C 173.865 173.865 175.587 -1.722 RESID 52 (G): CA 45.040 45.040 46.309 -1.269 RESID 52 (G): H 8.309 8.309 8.379 -0.070 RESID 53 (D): N 120.553 120.553 120.284 0.269 RESID 53 (D): HA 4.507 4.507 4.478 0.029 RESID 53 (D): C 176.049 176.049 177.041 -0.992 RESID 53 (D): CA 54.385 54.385 56.304 -1.919 RESID 53 (D): CB 41.202 41.202 40.592 0.611 RESID 53 (D): H 8.175 8.175 8.296 -0.121 RESID 54 (D): N 119.209 119.209 118.939 0.270 RESID 54 (D): HA 4.483 4.483 4.524 -0.041 RESID 54 (D): C 175.804 175.804 177.236 -1.432 RESID 54 (D): CA 54.197 54.197 55.032 -0.835 RESID 54 (D): CB 40.934 40.934 41.950 -1.016 RESID 54 (D): H 8.287 8.287 7.792 0.495 RESID 55 (A): N 124.837 124.837 121.150 3.687 RESID 55 (A): HA 4.186 4.186 3.903 0.283 RESID 55 (A): C 176.839 176.839 177.112 -0.273 RESID 55 (A): CA 52.271 52.271 53.723 -1.452 RESID 55 (A): CB 19.294 19.294 17.705 1.589 RESID 55 (A): H 8.119 8.119 7.921 0.198 N HA C CA CB H RESID 3 (D): 3.103 -0.083 0.291 -1.317 -0.358 0.449 RESID 4 (L): 4.835 -0.232 ----- 1.512 -3.399 0.989 RESID 7 (P): ----- -0.165 -1.307 -0.931 -0.884 ----- RESID 8 (S): -0.731 -0.890 ----- 1.370 -1.045 -0.422 RESID 14 (T): ----- ----- 0.544 ----- ----- ----- RESID 15 (I): 5.137 0.257 -0.295 -0.701 0.092 0.757 RESID 16 (V): 2.326 1.190 0.852 -0.117 0.220 0.581 RESID 17 (L): 10.142 -0.206 ----- 0.892 -0.382 0.937 RESID 19 (P): ----- -0.610 -0.327 -0.430 0.444 ----- RESID 20 (N): -3.497 -0.622 -3.168 0.204 -1.217 0.137 RESID 21 (W): -4.628 0.161 0.206 1.052 -0.515 -0.411 RESID 22 (K): 2.542 -0.481 -1.438 0.252 1.757 1.192 RESID 23 (T): -5.633 0.792 2.742 -0.850 2.970 -0.601 RESID 24 (A): -4.295 -0.129 -0.333 -0.125 0.106 0.057 RESID 25 (R): -4.500 0.352 2.084 -1.123 0.348 -0.307 RESID 26 (D): 3.148 -0.202 ----- -0.390 -1.077 0.373 RESID 27 (P): ----- 0.019 -0.163 1.025 0.190 ----- RESID 28 (E): -2.755 0.013 ----- 0.180 2.635 -0.171 RESID 29 (G): 0.820 ----- 0.415 -0.747 ----- 0.842 RESID 30 (K): 3.817 ----- 1.525 2.099 -0.859 1.099 RESID 31 (I): 3.061 0.192 -0.454 1.585 0.922 0.023 RESID 32 (Y): -2.318 0.041 -1.425 0.408 -0.916 -0.128 RESID 33 (Y): -0.223 0.711 1.060 -0.012 0.369 -0.343 RESID 34 (Y): -0.119 0.980 -2.137 1.149 3.702 0.146 RESID 35 (H): 3.767 -1.498 2.713 -0.242 -1.239 -1.404 RESID 36 (V): 0.416 -0.155 -0.274 -0.204 0.335 -0.479 RESID 37 (I): 2.241 0.268 0.103 -1.389 0.895 0.465 RESID 38 (T): 1.033 -0.208 1.719 -0.200 0.405 0.601 RESID 39 (R): -3.690 -0.197 0.050 -0.536 -0.923 0.309 RESID 40 (Q): 1.534 -1.305 -0.722 1.792 -4.175 -0.761 RESID 41 (T): -6.732 0.512 2.444 -1.867 3.036 -0.207 RESID 42 (Q): -13.162 -0.273 0.274 0.515 0.439 -0.250 RESID 43 (W): -3.527 ----- 0.040 0.289 1.507 0.817 RESID 44 (D): -3.419 0.211 ----- -2.811 1.369 0.229 RESID 46 (P): ----- -0.622 -2.271 -1.863 -1.813 ----- RESID 47 (T): -4.285 -0.049 -0.884 0.998 3.309 -0.698 RESID 48 (W): 0.406 0.000 -0.137 -1.286 -0.542 0.787 RESID 49 (E): 8.840 -0.816 1.151 1.159 -2.858 0.682 RESID 50 (S): 3.263 -0.676 ----- 0.524 -1.617 -0.269 RESID 51 (P): ----- -0.131 -1.283 -0.622 -0.061 ----- RESID 52 (G): 4.069 ----- -1.722 -1.269 ----- -0.070 RESID 53 (D): 0.269 0.029 -0.992 -1.919 0.611 -0.121 RESID 54 (D): 0.270 -0.041 -1.432 -0.835 -1.016 0.495 RESID 55 (A): 3.687 0.283 -0.273 -1.452 1.589 0.198 DATA CS_STAT_INFO N RMS: 4.388 ppm Count: 39 Average Difference: -0.206 +/- 4.440 ppm DATA CS_STAT_INFO HA RMS: 0.531 ppm Count: 44 Average Difference: 0.058 +/- 0.534 ppm DATA CS_STAT_INFO C RMS: 1.355 ppm Count: 38 Average Difference: 0.086 +/- 1.370 ppm DATA CS_STAT_INFO CA RMS: 1.183 ppm Count: 44 Average Difference: 0.199 +/- 1.179 ppm DATA CS_STAT_INFO CB RMS: 1.663 ppm Count: 42 Average Difference: -0.068 +/- 1.681 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 39 Average Difference: -0.150 +/- 0.583 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.587 117.587 117.876 -0.289 RESID 2 (S): HA 4.412 4.412 4.115 0.297 RESID 2 (S): C 173.921 173.921 174.504 -0.583 RESID 2 (S): CA 58.253 58.253 60.360 -2.107 RESID 2 (S): CB 63.958 63.958 63.281 0.677 RESID 2 (S): H 8.036 8.036 7.614 0.422 RESID 3 (D): N 122.646 122.646 119.708 2.938 RESID 3 (D): HA 4.531 4.531 4.604 -0.073 RESID 3 (D): C 175.710 175.710 175.482 0.228 RESID 3 (D): CA 54.099 54.099 55.156 -1.057 RESID 3 (D): CB 41.079 41.079 41.448 -0.369 RESID 3 (D): H 8.453 8.453 8.073 0.380 RESID 4 (L): N 123.784 123.784 119.187 4.597 RESID 4 (L): HA 4.473 4.473 4.786 -0.313 RESID 4 (L): CA 52.953 52.953 51.702 1.251 RESID 4 (L): CB 41.653 41.653 44.639 -2.986 RESID 4 (L): H 8.178 8.178 7.342 0.836 RESID 7 (P): HA 4.448 4.448 4.537 -0.089 RESID 7 (P): C 174.930 174.930 176.168 -1.238 RESID 7 (P): CA 61.363 61.363 62.818 -1.455 RESID 7 (P): CB 32.014 32.014 33.002 -0.988 RESID 8 (S): N 116.891 116.891 117.810 -0.919 RESID 8 (S): HA 3.980 3.980 4.731 -0.751 RESID 8 (S): CA 57.703 57.703 57.393 0.310 RESID 8 (S): CB 62.241 62.241 63.345 -1.104 RESID 8 (S): H 8.281 8.281 8.667 -0.386 RESID 14 (T): C 175.383 175.383 175.120 0.263 RESID 15 (I): N 126.726 126.726 121.617 5.109 RESID 15 (I): HA 4.075 4.075 3.998 0.077 RESID 15 (I): C 175.223 175.223 176.167 -0.944 RESID 15 (I): CA 60.716 60.716 60.879 -0.163 RESID 15 (I): CB 38.878 38.878 38.996 -0.118 RESID 15 (I): H 8.344 8.344 7.696 0.648 RESID 16 (V): N 128.233 128.233 122.584 5.649 RESID 16 (V): HA 4.041 4.041 3.886 0.155 RESID 16 (V): C 175.413 175.413 175.030 0.383 RESID 16 (V): CA 61.884 61.884 62.973 -1.089 RESID 16 (V): CB 32.472 32.472 32.550 -0.078 RESID 16 (V): H 8.374 8.374 7.994 0.380 RESID 17 (L): N 128.084 128.084 117.767 10.317 RESID 17 (L): HA 4.482 4.482 4.657 -0.175 RESID 17 (L): CA 52.176 52.176 51.060 1.116 RESID 17 (L): CB 42.034 42.034 42.306 -0.272 RESID 17 (L): H 8.488 8.488 7.419 1.069 RESID 19 (P): HA 4.110 4.110 4.572 -0.462 RESID 19 (P): C 176.801 176.801 177.392 -0.591 RESID 19 (P): CA 63.788 63.788 64.387 -0.599 RESID 19 (P): CB 31.976 31.976 31.995 -0.019 RESID 20 (N): N 111.397 111.397 115.267 -3.870 RESID 20 (N): HA 3.898 3.898 4.482 -0.584 RESID 20 (N): C 172.167 172.167 174.896 -2.729 RESID 20 (N): CA 55.054 55.054 54.580 0.474 RESID 20 (N): CB 36.712 36.712 38.267 -1.555 RESID 20 (N): H 8.516 8.516 8.144 0.372 RESID 21 (W): N 117.522 117.522 119.392 -1.870 RESID 21 (W): HA 5.006 5.006 4.729 0.277 RESID 21 (W): C 175.534 175.534 174.248 1.286 RESID 21 (W): CA 57.056 57.056 56.255 0.801 RESID 21 (W): CB 31.558 31.558 32.805 -1.247 RESID 21 (W): H 7.317 7.317 7.660 -0.343 RESID 22 (K): N 121.530 121.530 116.910 4.620 RESID 22 (K): HA 4.457 4.457 4.682 -0.225 RESID 22 (K): C 174.479 174.479 174.821 -0.342 RESID 22 (K): CA 54.265 54.265 54.225 0.040 RESID 22 (K): CB 37.342 37.342 35.332 2.010 RESID 22 (K): H 8.947 8.947 7.544 1.403 RESID 23 (T): N 108.162 108.162 113.995 -5.833 RESID 23 (T): HA 4.961 4.961 4.626 0.335 RESID 23 (T): C 175.581 175.581 173.069 2.512 RESID 23 (T): CA 59.375 59.375 60.190 -0.815 RESID 23 (T): CB 71.708 71.708 69.620 2.088 RESID 23 (T): H 7.700 7.700 7.978 -0.278 RESID 24 (A): N 124.178 124.178 128.809 -4.631 RESID 24 (A): HA 4.243 4.243 4.480 -0.237 RESID 24 (A): C 173.562 173.562 174.423 -0.861 RESID 24 (A): CA 50.533 50.533 51.806 -1.273 RESID 24 (A): CB 21.856 21.856 21.529 0.327 RESID 24 (A): H 8.265 8.265 8.989 -0.724 RESID 25 (R): N 115.093 115.093 120.280 -5.187 RESID 25 (R): HA 5.222 5.222 4.989 0.233 RESID 25 (R): C 176.749 176.749 174.997 1.752 RESID 25 (R): CA 53.777 53.777 54.969 -1.192 RESID 25 (R): CB 33.601 33.601 33.043 0.558 RESID 25 (R): H 7.866 7.866 8.397 -0.531 RESID 26 (D): N 126.621 126.621 123.555 3.066 RESID 26 (D): HA 4.849 4.849 5.087 -0.238 RESID 26 (D): CA 52.625 52.625 52.758 -0.133 RESID 26 (D): CB 40.594 40.594 41.777 -1.183 RESID 26 (D): H 9.377 9.377 8.789 0.588 RESID 27 (P): HA 4.305 4.305 4.285 0.020 RESID 27 (P): C 176.323 176.323 176.294 0.029 RESID 27 (P): CA 65.656 65.656 64.687 0.969 RESID 27 (P): CB 31.959 31.959 31.689 0.270 RESID 28 (E): N 115.086 115.086 118.180 -3.094 RESID 28 (E): HA 4.344 4.344 4.326 0.018 RESID 28 (E): CA 55.671 55.671 55.579 0.092 RESID 28 (E): CB 30.313 30.313 27.639 2.674 RESID 28 (E): H 7.933 7.933 7.849 0.084 RESID 29 (G): N 108.180 108.180 108.072 0.108 RESID 29 (G): C 174.929 174.929 173.858 1.071 RESID 29 (G): CA 45.348 45.348 46.100 -0.752 RESID 29 (G): H 8.429 8.429 7.862 0.567 RESID 30 (K): N 124.331 124.331 119.780 4.551 RESID 30 (K): C 176.537 176.537 175.428 1.109 RESID 30 (K): CA 57.723 57.723 54.908 2.815 RESID 30 (K): CB 32.465 32.465 34.062 -1.597 RESID 30 (K): H 8.895 8.895 7.592 1.303 RESID 31 (I): N 125.574 125.574 122.969 2.605 RESID 31 (I): HA 4.201 4.201 4.519 -0.318 RESID 31 (I): C 174.866 174.866 175.530 -0.664 RESID 31 (I): CA 61.221 61.221 58.634 2.587 RESID 31 (I): CB 39.168 39.168 37.348 1.820 RESID 31 (I): H 8.398 8.398 8.489 -0.091 RESID 32 (Y): N 120.913 120.913 121.306 -0.393 RESID 32 (Y): HA 4.944 4.944 5.063 -0.119 RESID 32 (Y): C 171.083 171.083 172.940 -1.857 RESID 32 (Y): CA 55.654 55.654 55.278 0.376 RESID 32 (Y): CB 39.566 39.566 40.933 -1.367 RESID 32 (Y): H 8.613 8.613 8.634 -0.021 RESID 33 (Y): N 116.422 116.422 120.674 -4.252 RESID 33 (Y): HA 5.290 5.290 4.803 0.487 RESID 33 (Y): C 175.406 175.406 173.392 2.014 RESID 33 (Y): CA 56.476 56.476 55.159 1.317 RESID 33 (Y): CB 41.891 41.891 41.834 0.056 RESID 33 (Y): H 8.644 8.644 9.027 -0.383 RESID 34 (Y): N 117.976 117.976 124.133 -6.157 RESID 34 (Y): HA 5.954 5.954 5.494 0.460 RESID 34 (Y): C 170.962 170.962 174.071 -3.109 RESID 34 (Y): CA 55.440 55.440 53.916 1.524 RESID 34 (Y): CB 43.569 43.569 40.709 2.860 RESID 34 (Y): H 9.266 9.266 8.644 0.622 RESID 35 (H): N 124.263 124.263 119.486 4.777 RESID 35 (H): HA 3.885 3.885 5.037 -1.152 RESID 35 (H): C 178.636 178.636 175.901 2.735 RESID 35 (H): CA 54.788 54.788 54.989 -0.201 RESID 35 (H): CB 32.272 32.272 33.245 -0.973 RESID 35 (H): H 7.644 7.644 9.193 -1.549 RESID 36 (V): N 123.179 123.179 123.852 -0.673 RESID 36 (V): HA 3.669 3.669 3.964 -0.295 RESID 36 (V): C 176.537 176.537 176.569 -0.032 RESID 36 (V): CA 64.572 64.572 63.864 0.708 RESID 36 (V): CB 31.914 31.914 31.538 0.376 RESID 36 (V): H 8.503 8.503 9.012 -0.509 RESID 37 (I): N 120.710 120.710 118.450 2.260 RESID 37 (I): HA 4.113 4.113 3.859 0.254 RESID 37 (I): C 178.177 178.177 178.019 0.158 RESID 37 (I): CA 62.557 62.557 64.015 -1.458 RESID 37 (I): CB 38.116 38.116 38.095 0.021 RESID 37 (I): H 8.845 8.845 8.314 0.531 RESID 38 (T): N 112.090 112.090 108.725 3.365 RESID 38 (T): HA 3.939 3.939 4.159 -0.220 RESID 38 (T): C 176.610 176.610 174.753 1.857 RESID 38 (T): CA 63.049 63.049 62.854 0.195 RESID 38 (T): CB 69.301 69.301 69.519 -0.218 RESID 38 (T): H 8.889 8.889 8.090 0.799 RESID 39 (R): N 113.685 113.685 116.823 -3.138 RESID 39 (R): HA 3.932 3.932 4.089 -0.157 RESID 39 (R): C 174.683 174.683 174.418 0.265 RESID 39 (R): CA 56.784 56.784 57.245 -0.461 RESID 39 (R): CB 25.977 25.977 26.987 -1.010 RESID 39 (R): H 8.059 8.059 7.918 0.141 RESID 40 (Q): N 118.874 118.874 116.806 2.068 RESID 40 (Q): HA 4.235 4.235 5.592 -1.357 RESID 40 (Q): C 174.846 174.846 175.113 -0.267 RESID 40 (Q): CA 56.092 56.092 54.355 1.737 RESID 40 (Q): CB 29.485 29.485 33.801 -4.316 RESID 40 (Q): H 7.689 7.689 7.942 -0.253 RESID 41 (T): N 110.442 110.442 114.437 -3.995 RESID 41 (T): HA 5.789 5.789 5.369 0.420 RESID 41 (T): C 174.892 174.892 173.923 0.969 RESID 41 (T): CA 59.109 59.109 59.821 -0.712 RESID 41 (T): CB 73.064 73.064 70.264 2.800 RESID 41 (T): H 8.149 8.149 8.297 -0.148 RESID 42 (Q): N 113.851 113.851 125.680 -11.829 RESID 42 (Q): HA 4.309 4.309 4.784 -0.475 RESID 42 (Q): C 174.849 174.849 176.017 -1.168 RESID 42 (Q): CA 55.340 55.340 54.516 0.824 RESID 42 (Q): CB 32.221 32.221 30.779 1.442 RESID 42 (Q): H 9.092 9.092 9.361 -0.269 RESID 43 (W): N 120.309 120.309 124.807 -4.498 RESID 43 (W): C 176.109 176.109 176.309 -0.200 RESID 43 (W): CA 59.210 59.210 59.649 -0.439 RESID 43 (W): CB 31.257 31.257 29.622 1.635 RESID 43 (W): H 8.988 8.988 8.665 0.323 RESID 44 (D): N 116.214 116.214 119.814 -3.600 RESID 44 (D): HA 5.048 5.048 4.795 0.253 RESID 44 (D): CA 51.638 51.638 54.131 -2.493 RESID 44 (D): CB 40.185 40.185 39.919 0.266 RESID 44 (D): H 7.806 7.806 7.538 0.268 RESID 46 (P): HA 3.744 3.744 4.668 -0.924 RESID 46 (P): C 175.368 175.368 177.139 -1.771 RESID 46 (P): CA 61.186 61.186 62.354 -1.168 RESID 46 (P): CB 30.471 30.471 33.162 -2.691 RESID 47 (T): N 112.549 112.549 115.156 -2.607 RESID 47 (T): HA 4.140 4.140 4.329 -0.189 RESID 47 (T): C 174.132 174.132 174.592 -0.460 RESID 47 (T): CA 60.809 60.809 61.846 -1.037 RESID 47 (T): CB 70.206 70.206 68.210 1.996 RESID 47 (T): H 7.706 7.706 8.713 -1.007 RESID 48 (W): N 123.411 123.411 121.804 1.607 RESID 48 (W): HA 4.340 4.340 4.759 -0.419 RESID 48 (W): C 175.852 175.852 175.853 -0.001 RESID 48 (W): CA 57.750 57.750 57.047 0.703 RESID 48 (W): CB 29.261 29.261 30.727 -1.466 RESID 48 (W): H 8.432 8.432 7.720 0.712 RESID 49 (E): N 123.053 123.053 115.663 7.390 RESID 49 (E): HA 4.157 4.157 4.587 -0.430 RESID 49 (E): C 175.724 175.724 174.266 1.458 RESID 49 (E): CA 56.016 56.016 54.991 1.025 RESID 49 (E): CB 30.509 30.509 32.215 -1.706 RESID 49 (E): H 8.246 8.246 7.533 0.713 RESID 50 (S): N 118.135 118.135 115.610 2.525 RESID 50 (S): HA 4.436 4.436 4.853 -0.417 RESID 50 (S): CA 56.119 56.119 54.256 1.863 RESID 50 (S): CB 63.309 63.309 64.687 -1.378 RESID 50 (S): H 8.228 8.228 8.491 -0.263 RESID 51 (P): HA 4.299 4.299 4.369 -0.070 RESID 51 (P): C 177.365 177.365 178.448 -1.083 RESID 51 (P): CA 63.458 63.458 63.909 -0.451 RESID 51 (P): CB 32.004 32.004 32.089 -0.084 RESID 52 (G): N 109.163 109.163 106.999 2.164 RESID 52 (G): C 173.865 173.865 175.941 -2.076 RESID 52 (G): CA 45.040 45.040 46.390 -1.350 RESID 52 (G): H 8.309 8.309 8.804 -0.495 RESID 53 (D): N 120.553 120.553 121.553 -1.000 RESID 53 (D): HA 4.507 4.507 4.339 0.168 RESID 53 (D): C 176.049 176.049 177.878 -1.829 RESID 53 (D): CA 54.385 54.385 57.764 -3.379 RESID 53 (D): CB 41.202 41.202 40.758 0.444 RESID 53 (D): H 8.175 8.175 8.477 -0.302 RESID 54 (D): N 119.209 119.209 120.143 -0.934 RESID 54 (D): HA 4.483 4.483 4.424 0.059 RESID 54 (D): C 175.804 175.804 176.800 -0.996 RESID 54 (D): CA 54.197 54.197 56.252 -2.055 RESID 54 (D): CB 40.934 40.934 40.884 0.050 RESID 54 (D): H 8.287 8.287 7.705 0.582 RESID 55 (A): N 124.837 124.837 120.790 4.047 RESID 55 (A): HA 4.186 4.186 4.523 -0.337 RESID 55 (A): C 176.839 176.839 176.528 0.311 RESID 55 (A): CA 52.271 52.271 52.051 0.220 RESID 55 (A): CB 19.294 19.294 19.035 0.259 RESID 55 (A): H 8.119 8.119 7.476 0.643 N HA C CA CB H RESID 3 (D): 2.938 -0.073 0.228 -1.057 -0.369 0.380 RESID 4 (L): 4.597 -0.313 ----- 1.251 -2.986 0.836 RESID 7 (P): ----- -0.089 -1.238 -1.455 -0.988 ----- RESID 8 (S): -0.919 -0.751 ----- 0.310 -1.104 -0.386 RESID 14 (T): ----- ----- 0.263 ----- ----- ----- RESID 15 (I): 5.109 0.077 -0.944 -0.163 -0.118 0.648 RESID 16 (V): 5.649 0.155 0.383 -1.089 -0.078 0.380 RESID 17 (L): 10.317 -0.175 ----- 1.116 -0.272 1.069 RESID 19 (P): ----- -0.462 -0.591 -0.599 -0.019 ----- RESID 20 (N): -3.870 -0.584 -2.729 0.474 -1.555 0.372 RESID 21 (W): -1.870 0.277 1.286 0.801 -1.247 -0.343 RESID 22 (K): 4.620 -0.225 -0.342 0.040 2.010 1.403 RESID 23 (T): -5.833 0.335 2.512 -0.815 2.088 -0.278 RESID 24 (A): -4.631 -0.237 -0.861 -1.273 0.327 -0.724 RESID 25 (R): -5.187 0.233 1.752 -1.192 0.558 -0.531 RESID 26 (D): 3.066 -0.238 ----- -0.133 -1.183 0.588 RESID 27 (P): ----- 0.020 0.029 0.969 0.270 ----- RESID 28 (E): -3.094 0.018 ----- 0.092 2.674 0.084 RESID 29 (G): 0.108 ----- 1.071 -0.752 ----- 0.567 RESID 30 (K): 4.551 ----- 1.109 2.815 -1.597 1.303 RESID 31 (I): 2.605 -0.318 -0.664 2.587 1.820 -0.091 RESID 32 (Y): -0.393 -0.119 -1.857 0.376 -1.367 -0.021 RESID 33 (Y): -4.252 0.487 2.014 1.317 0.056 -0.383 RESID 34 (Y): -6.157 0.460 -3.109 1.524 2.860 0.622 RESID 35 (H): 4.777 -1.152 2.735 -0.201 -0.973 -1.549 RESID 36 (V): -0.673 -0.295 -0.032 0.708 0.376 -0.509 RESID 37 (I): 2.260 0.254 0.158 -1.458 0.021 0.531 RESID 38 (T): 3.365 -0.220 1.857 0.195 -0.218 0.799 RESID 39 (R): -3.138 -0.157 0.265 -0.461 -1.010 0.141 RESID 40 (Q): 2.068 -1.357 -0.267 1.737 -4.316 -0.253 RESID 41 (T): -3.995 0.420 0.969 -0.712 2.800 -0.148 RESID 42 (Q): -11.829 -0.475 -1.168 0.824 1.442 -0.269 RESID 43 (W): -4.498 ----- -0.200 -0.439 1.635 0.323 RESID 44 (D): -3.600 0.253 ----- -2.493 0.266 0.268 RESID 46 (P): ----- -0.924 -1.771 -1.168 -2.691 ----- RESID 47 (T): -2.607 -0.189 -0.460 -1.037 1.996 -1.007 RESID 48 (W): 1.607 -0.419 -0.001 0.703 -1.466 0.712 RESID 49 (E): 7.390 -0.430 1.458 1.025 -1.706 0.713 RESID 50 (S): 2.525 -0.417 ----- 1.863 -1.378 -0.263 RESID 51 (P): ----- -0.070 -1.083 -0.451 -0.084 ----- RESID 52 (G): 2.164 ----- -2.076 -1.350 ----- -0.495 RESID 53 (D): -1.000 0.168 -1.829 -3.379 0.444 -0.302 RESID 54 (D): -0.934 0.059 -0.996 -2.055 0.050 0.582 RESID 55 (A): 4.047 -0.337 0.311 0.220 0.259 0.643 DATA CS_STAT_INFO N RMS: 4.403 ppm Count: 39 Average Difference: -0.128 +/- 4.459 ppm DATA CS_STAT_INFO HA RMS: 0.439 ppm Count: 44 Average Difference: 0.122 +/- 0.426 ppm DATA CS_STAT_INFO C RMS: 1.372 ppm Count: 38 Average Difference: 0.116 +/- 1.386 ppm DATA CS_STAT_INFO CA RMS: 1.312 ppm Count: 44 Average Difference: 0.111 +/- 1.323 ppm DATA CS_STAT_INFO CB RMS: 1.551 ppm Count: 42 Average Difference: 0.098 +/- 1.567 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 39 Average Difference: -0.150 +/- 0.631 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.587 117.587 114.886 2.701 RESID 2 (S): HA 4.412 4.412 4.209 0.203 RESID 2 (S): C 173.921 173.921 174.763 -0.842 RESID 2 (S): CA 58.253 58.253 59.868 -1.615 RESID 2 (S): CB 63.958 63.958 63.516 0.442 RESID 2 (S): H 8.036 8.036 7.447 0.589 RESID 3 (D): N 122.646 122.646 119.771 2.875 RESID 3 (D): HA 4.531 4.531 4.558 -0.027 RESID 3 (D): C 175.710 175.710 175.454 0.256 RESID 3 (D): CA 54.099 54.099 54.467 -0.368 RESID 3 (D): CB 41.079 41.079 41.837 -0.757 RESID 3 (D): H 8.453 8.453 7.721 0.732 RESID 4 (L): N 123.784 123.784 119.550 4.234 RESID 4 (L): HA 4.473 4.473 4.698 -0.225 RESID 4 (L): CA 52.953 52.953 51.715 1.238 RESID 4 (L): CB 41.653 41.653 44.736 -3.083 RESID 4 (L): H 8.178 8.178 7.201 0.977 RESID 7 (P): HA 4.448 4.448 4.576 -0.128 RESID 7 (P): C 174.930 174.930 175.579 -0.649 RESID 7 (P): CA 61.363 61.363 62.270 -0.907 RESID 7 (P): CB 32.014 32.014 33.687 -1.673 RESID 8 (S): N 116.891 116.891 116.340 0.551 RESID 8 (S): HA 3.980 3.980 4.891 -0.911 RESID 8 (S): CA 57.703 57.703 55.139 2.564 RESID 8 (S): CB 62.241 62.241 64.661 -2.420 RESID 8 (S): H 8.281 8.281 8.514 -0.233 RESID 14 (T): C 175.383 175.383 175.084 0.299 RESID 15 (I): N 126.726 126.726 121.965 4.761 RESID 15 (I): HA 4.075 4.075 3.967 0.108 RESID 15 (I): C 175.223 175.223 176.395 -1.172 RESID 15 (I): CA 60.716 60.716 61.169 -0.453 RESID 15 (I): CB 38.878 38.878 38.854 0.024 RESID 15 (I): H 8.344 8.344 7.352 0.992 RESID 16 (V): N 128.233 128.233 122.560 5.673 RESID 16 (V): HA 4.041 4.041 3.602 0.439 RESID 16 (V): C 175.413 175.413 174.222 1.191 RESID 16 (V): CA 61.884 61.884 62.163 -0.280 RESID 16 (V): CB 32.472 32.472 32.606 -0.134 RESID 16 (V): H 8.374 8.374 7.948 0.426 RESID 17 (L): N 128.084 128.084 122.463 5.621 RESID 17 (L): HA 4.482 4.482 4.771 -0.289 RESID 17 (L): CA 52.176 52.176 51.620 0.556 RESID 17 (L): CB 42.034 42.034 42.890 -0.856 RESID 17 (L): H 8.488 8.488 7.946 0.542 RESID 19 (P): HA 4.110 4.110 4.256 -0.146 RESID 19 (P): C 176.801 176.801 177.440 -0.639 RESID 19 (P): CA 63.788 63.788 64.460 -0.672 RESID 19 (P): CB 31.976 31.976 31.620 0.356 RESID 20 (N): N 111.397 111.397 116.502 -5.105 RESID 20 (N): HA 3.898 3.898 4.646 -0.748 RESID 20 (N): C 172.167 172.167 175.405 -3.238 RESID 20 (N): CA 55.054 55.054 55.179 -0.125 RESID 20 (N): CB 36.712 36.712 38.789 -2.077 RESID 20 (N): H 8.516 8.516 8.128 0.388 RESID 21 (W): N 117.522 117.522 118.997 -1.475 RESID 21 (W): HA 5.006 5.006 4.831 0.175 RESID 21 (W): C 175.534 175.534 174.851 0.683 RESID 21 (W): CA 57.056 57.056 56.645 0.411 RESID 21 (W): CB 31.558 31.558 31.644 -0.086 RESID 21 (W): H 7.317 7.317 7.598 -0.281 RESID 22 (K): N 121.530 121.530 117.000 4.530 RESID 22 (K): HA 4.457 4.457 4.790 -0.333 RESID 22 (K): C 174.479 174.479 175.642 -1.163 RESID 22 (K): CA 54.265 54.265 53.474 0.791 RESID 22 (K): CB 37.342 37.342 34.999 2.343 RESID 22 (K): H 8.947 8.947 7.581 1.366 RESID 23 (T): N 108.162 108.162 111.931 -3.769 RESID 23 (T): HA 4.961 4.961 4.295 0.666 RESID 23 (T): C 175.581 175.581 173.226 2.355 RESID 23 (T): CA 59.375 59.375 60.646 -1.271 RESID 23 (T): CB 71.708 71.708 68.869 2.839 RESID 23 (T): H 7.700 7.700 7.992 -0.292 RESID 24 (A): N 124.178 124.178 127.295 -3.117 RESID 24 (A): HA 4.243 4.243 4.285 -0.042 RESID 24 (A): C 173.562 173.562 174.044 -0.482 RESID 24 (A): CA 50.533 50.533 50.328 0.205 RESID 24 (A): CB 21.856 21.856 21.506 0.350 RESID 24 (A): H 8.265 8.265 7.983 0.282 RESID 25 (R): N 115.093 115.093 118.168 -3.075 RESID 25 (R): HA 5.222 5.222 4.537 0.685 RESID 25 (R): C 176.749 176.749 175.117 1.632 RESID 25 (R): CA 53.777 53.777 54.330 -0.553 RESID 25 (R): CB 33.601 33.601 33.878 -0.277 RESID 25 (R): H 7.866 7.866 7.972 -0.106 RESID 26 (D): N 126.621 126.621 121.218 5.403 RESID 26 (D): HA 4.849 4.849 5.055 -0.206 RESID 26 (D): CA 52.625 52.625 52.501 0.124 RESID 26 (D): CB 40.594 40.594 41.166 -0.572 RESID 26 (D): H 9.377 9.377 8.855 0.522 RESID 27 (P): HA 4.305 4.305 4.404 -0.099 RESID 27 (P): C 176.323 176.323 176.388 -0.065 RESID 27 (P): CA 65.656 65.656 64.375 1.281 RESID 27 (P): CB 31.959 31.959 31.986 -0.027 RESID 28 (E): N 115.086 115.086 118.847 -3.761 RESID 28 (E): HA 4.344 4.344 4.329 0.015 RESID 28 (E): CA 55.671 55.671 55.383 0.288 RESID 28 (E): CB 30.313 30.313 28.312 2.001 RESID 28 (E): H 7.933 7.933 8.069 -0.136 RESID 29 (G): N 108.180 108.180 107.611 0.569 RESID 29 (G): C 174.929 174.929 173.820 1.109 RESID 29 (G): CA 45.348 45.348 46.099 -0.751 RESID 29 (G): H 8.429 8.429 7.740 0.689 RESID 30 (K): N 124.331 124.331 119.891 4.440 RESID 30 (K): C 176.537 176.537 175.078 1.459 RESID 30 (K): CA 57.723 57.723 54.710 3.013 RESID 30 (K): CB 32.465 32.465 33.121 -0.656 RESID 30 (K): H 8.895 8.895 7.763 1.132 RESID 31 (I): N 125.574 125.574 124.020 1.554 RESID 31 (I): HA 4.201 4.201 4.394 -0.193 RESID 31 (I): C 174.866 174.866 175.132 -0.266 RESID 31 (I): CA 61.221 61.221 59.805 1.416 RESID 31 (I): CB 39.168 39.168 38.413 0.756 RESID 31 (I): H 8.398 8.398 8.445 -0.047 RESID 32 (Y): N 120.913 120.913 123.533 -2.620 RESID 32 (Y): HA 4.944 4.944 5.143 -0.199 RESID 32 (Y): C 171.083 171.083 173.016 -1.933 RESID 32 (Y): CA 55.654 55.654 55.131 0.523 RESID 32 (Y): CB 39.566 39.566 40.227 -0.661 RESID 32 (Y): H 8.613 8.613 8.539 0.075 RESID 33 (Y): N 116.422 116.422 116.943 -0.521 RESID 33 (Y): HA 5.290 5.290 4.833 0.457 RESID 33 (Y): C 175.406 175.406 175.030 0.376 RESID 33 (Y): CA 56.476 56.476 55.933 0.543 RESID 33 (Y): CB 41.891 41.891 40.846 1.045 RESID 33 (Y): H 8.644 8.644 9.024 -0.380 RESID 34 (Y): N 117.976 117.976 117.921 0.055 RESID 34 (Y): HA 5.954 5.954 5.281 0.673 RESID 34 (Y): C 170.962 170.962 173.880 -2.918 RESID 34 (Y): CA 55.440 55.440 54.265 1.175 RESID 34 (Y): CB 43.569 43.569 40.586 2.983 RESID 34 (Y): H 9.266 9.266 9.160 0.106 RESID 35 (H): N 124.263 124.263 120.832 3.431 RESID 35 (H): HA 3.885 3.885 5.322 -1.437 RESID 35 (H): C 178.636 178.636 175.961 2.675 RESID 35 (H): CA 54.788 54.788 54.544 0.244 RESID 35 (H): CB 32.272 32.272 33.361 -1.089 RESID 35 (H): H 7.644 7.644 9.258 -1.614 RESID 36 (V): N 123.179 123.179 123.241 -0.062 RESID 36 (V): HA 3.669 3.669 3.773 -0.104 RESID 36 (V): C 176.537 176.537 176.791 -0.254 RESID 36 (V): CA 64.572 64.572 64.145 0.427 RESID 36 (V): CB 31.914 31.914 31.495 0.419 RESID 36 (V): H 8.503 8.503 8.939 -0.436 RESID 37 (I): N 120.710 120.710 118.655 2.055 RESID 37 (I): HA 4.113 4.113 3.800 0.313 RESID 37 (I): C 178.177 178.177 177.863 0.314 RESID 37 (I): CA 62.557 62.557 64.490 -1.933 RESID 37 (I): CB 38.116 38.116 37.587 0.529 RESID 37 (I): H 8.845 8.845 8.401 0.444 RESID 38 (T): N 112.090 112.090 109.512 2.578 RESID 38 (T): HA 3.939 3.939 4.142 -0.203 RESID 38 (T): C 176.610 176.610 175.102 1.508 RESID 38 (T): CA 63.049 63.049 62.668 0.381 RESID 38 (T): CB 69.301 69.301 68.931 0.370 RESID 38 (T): H 8.889 8.889 8.236 0.653 RESID 39 (R): N 113.685 113.685 117.262 -3.577 RESID 39 (R): HA 3.932 3.932 4.117 -0.185 RESID 39 (R): C 174.683 174.683 174.649 0.034 RESID 39 (R): CA 56.784 56.784 57.283 -0.499 RESID 39 (R): CB 25.977 25.977 26.971 -0.994 RESID 39 (R): H 8.059 8.059 7.775 0.284 RESID 40 (Q): N 118.874 118.874 116.725 2.149 RESID 40 (Q): HA 4.235 4.235 5.715 -1.480 RESID 40 (Q): C 174.846 174.846 175.618 -0.772 RESID 40 (Q): CA 56.092 56.092 53.739 2.353 RESID 40 (Q): CB 29.485 29.485 33.672 -4.187 RESID 40 (Q): H 7.689 7.689 8.106 -0.417 RESID 41 (T): N 110.442 110.442 113.567 -3.125 RESID 41 (T): HA 5.789 5.789 5.140 0.649 RESID 41 (T): C 174.892 174.892 173.731 1.161 RESID 41 (T): CA 59.109 59.109 60.116 -1.007 RESID 41 (T): CB 73.064 73.064 70.838 2.225 RESID 41 (T): H 8.149 8.149 8.287 -0.138 RESID 42 (Q): N 113.851 113.851 125.233 -11.382 RESID 42 (Q): HA 4.309 4.309 4.756 -0.447 RESID 42 (Q): C 174.849 174.849 175.012 -0.163 RESID 42 (Q): CA 55.340 55.340 55.105 0.235 RESID 42 (Q): CB 32.221 32.221 31.571 0.650 RESID 42 (Q): H 9.092 9.092 9.237 -0.145 RESID 43 (W): N 120.309 120.309 125.098 -4.789 RESID 43 (W): C 176.109 176.109 175.489 0.620 RESID 43 (W): CA 59.210 59.210 58.484 0.726 RESID 43 (W): CB 31.257 31.257 29.512 1.745 RESID 43 (W): H 8.988 8.988 8.718 0.270 RESID 44 (D): N 116.214 116.214 120.313 -4.099 RESID 44 (D): HA 5.048 5.048 4.475 0.573 RESID 44 (D): CA 51.638 51.638 53.308 -1.670 RESID 44 (D): CB 40.185 40.185 39.258 0.928 RESID 44 (D): H 7.806 7.806 7.392 0.414 RESID 46 (P): HA 3.744 3.744 4.197 -0.454 RESID 46 (P): C 175.368 175.368 175.959 -0.591 RESID 46 (P): CA 61.186 61.186 61.799 -0.613 RESID 46 (P): CB 30.471 30.471 32.481 -2.010 RESID 47 (T): N 112.549 112.549 112.934 -0.385 RESID 47 (T): HA 4.140 4.140 4.245 -0.105 RESID 47 (T): C 174.132 174.132 174.531 -0.399 RESID 47 (T): CA 60.809 60.809 62.989 -2.180 RESID 47 (T): CB 70.206 70.206 68.314 1.893 RESID 47 (T): H 7.706 7.706 8.295 -0.589 RESID 48 (W): N 123.411 123.411 127.876 -4.465 RESID 48 (W): HA 4.340 4.340 4.449 -0.109 RESID 48 (W): C 175.852 175.852 176.087 -0.235 RESID 48 (W): CA 57.750 57.750 58.844 -1.094 RESID 48 (W): CB 29.261 29.261 30.192 -0.931 RESID 48 (W): H 8.432 8.432 8.938 -0.506 RESID 49 (E): N 123.053 123.053 119.364 3.689 RESID 49 (E): HA 4.157 4.157 4.471 -0.314 RESID 49 (E): C 175.724 175.724 174.496 1.228 RESID 49 (E): CA 56.016 56.016 54.370 1.646 RESID 49 (E): CB 30.509 30.509 31.739 -1.230 RESID 49 (E): H 8.246 8.246 8.222 0.024 RESID 50 (S): N 118.135 118.135 116.034 2.101 RESID 50 (S): HA 4.436 4.436 4.831 -0.395 RESID 50 (S): CA 56.119 56.119 55.714 0.405 RESID 50 (S): CB 63.309 63.309 63.666 -0.358 RESID 50 (S): H 8.228 8.228 8.323 -0.095 RESID 51 (P): HA 4.299 4.299 4.463 -0.164 RESID 51 (P): C 177.365 177.365 178.096 -0.731 RESID 51 (P): CA 63.458 63.458 62.507 0.952 RESID 51 (P): CB 32.004 32.004 32.261 -0.257 RESID 52 (G): N 109.163 109.163 106.769 2.394 RESID 52 (G): C 173.865 173.865 175.067 -1.202 RESID 52 (G): CA 45.040 45.040 46.670 -1.630 RESID 52 (G): H 8.309 8.309 8.587 -0.278 RESID 53 (D): N 120.553 120.553 118.468 2.085 RESID 53 (D): HA 4.507 4.507 4.568 -0.061 RESID 53 (D): C 176.049 176.049 178.263 -2.214 RESID 53 (D): CA 54.385 54.385 56.379 -1.994 RESID 53 (D): CB 41.202 41.202 40.473 0.729 RESID 53 (D): H 8.175 8.175 8.402 -0.227 RESID 54 (D): N 119.209 119.209 120.267 -1.058 RESID 54 (D): HA 4.483 4.483 4.600 -0.117 RESID 54 (D): C 175.804 175.804 176.988 -1.184 RESID 54 (D): CA 54.197 54.197 55.633 -1.436 RESID 54 (D): CB 40.934 40.934 40.986 -0.052 RESID 54 (D): H 8.287 8.287 8.194 0.093 RESID 55 (A): N 124.837 124.837 124.000 0.837 RESID 55 (A): HA 4.186 4.186 4.504 -0.318 RESID 55 (A): C 176.839 176.839 176.392 0.447 RESID 55 (A): CA 52.271 52.271 51.417 0.854 RESID 55 (A): CB 19.294 19.294 17.598 1.696 RESID 55 (A): H 8.119 8.119 7.957 0.162 N HA C CA CB H RESID 3 (D): 2.875 -0.027 0.256 -0.368 -0.757 0.732 RESID 4 (L): 4.234 -0.225 ----- 1.238 -3.083 0.977 RESID 7 (P): ----- -0.128 -0.649 -0.907 -1.673 ----- RESID 8 (S): 0.551 -0.911 ----- 2.564 -2.420 -0.233 RESID 14 (T): ----- ----- 0.299 ----- ----- ----- RESID 15 (I): 4.761 0.108 -1.172 -0.453 0.024 0.992 RESID 16 (V): 5.673 0.439 1.191 -0.280 -0.134 0.426 RESID 17 (L): 5.621 -0.289 ----- 0.556 -0.856 0.542 RESID 19 (P): ----- -0.146 -0.639 -0.672 0.356 ----- RESID 20 (N): -5.105 -0.748 -3.238 -0.125 -2.077 0.388 RESID 21 (W): -1.475 0.175 0.683 0.411 -0.086 -0.281 RESID 22 (K): 4.530 -0.333 -1.163 0.791 2.343 1.366 RESID 23 (T): -3.769 0.666 2.355 -1.271 2.839 -0.292 RESID 24 (A): -3.117 -0.042 -0.482 0.205 0.350 0.282 RESID 25 (R): -3.075 0.685 1.632 -0.553 -0.277 -0.106 RESID 26 (D): 5.403 -0.206 ----- 0.124 -0.572 0.522 RESID 27 (P): ----- -0.099 -0.065 1.281 -0.027 ----- RESID 28 (E): -3.761 0.015 ----- 0.288 2.001 -0.136 RESID 29 (G): 0.569 ----- 1.109 -0.751 ----- 0.689 RESID 30 (K): 4.440 ----- 1.459 3.013 -0.656 1.132 RESID 31 (I): 1.554 -0.193 -0.266 1.416 0.756 -0.047 RESID 32 (Y): -2.620 -0.199 -1.933 0.523 -0.661 0.075 RESID 33 (Y): -0.521 0.457 0.376 0.543 1.045 -0.380 RESID 34 (Y): 0.055 0.673 -2.918 1.175 2.983 0.106 RESID 35 (H): 3.431 -1.437 2.675 0.244 -1.089 -1.614 RESID 36 (V): -0.062 -0.104 -0.254 0.427 0.419 -0.436 RESID 37 (I): 2.055 0.313 0.314 -1.933 0.529 0.444 RESID 38 (T): 2.578 -0.203 1.508 0.381 0.370 0.653 RESID 39 (R): -3.577 -0.185 0.034 -0.499 -0.994 0.284 RESID 40 (Q): 2.149 -1.480 -0.772 2.353 -4.187 -0.417 RESID 41 (T): -3.125 0.649 1.161 -1.007 2.225 -0.138 RESID 42 (Q): -11.382 -0.447 -0.163 0.235 0.650 -0.145 RESID 43 (W): -4.789 ----- 0.620 0.726 1.745 0.270 RESID 44 (D): -4.099 0.573 ----- -1.670 0.928 0.414 RESID 46 (P): ----- -0.454 -0.591 -0.613 -2.010 ----- RESID 47 (T): -0.385 -0.105 -0.399 -2.180 1.893 -0.589 RESID 48 (W): -4.465 -0.109 -0.235 -1.094 -0.931 -0.506 RESID 49 (E): 3.689 -0.314 1.228 1.646 -1.230 0.024 RESID 50 (S): 2.101 -0.395 ----- 0.405 -0.358 -0.095 RESID 51 (P): ----- -0.164 -0.731 0.952 -0.257 ----- RESID 52 (G): 2.394 ----- -1.202 -1.630 ----- -0.278 RESID 53 (D): 2.085 -0.061 -2.214 -1.994 0.729 -0.227 RESID 54 (D): -1.058 -0.117 -1.184 -1.436 -0.052 0.093 RESID 55 (A): 0.837 -0.318 0.447 0.854 1.696 0.162 DATA CS_STAT_INFO N RMS: 3.736 ppm Count: 39 Average Difference: -0.203 +/- 3.779 ppm DATA CS_STAT_INFO HA RMS: 0.484 ppm Count: 44 Average Difference: 0.077 +/- 0.483 ppm DATA CS_STAT_INFO C RMS: 1.293 ppm Count: 38 Average Difference: 0.099 +/- 1.307 ppm DATA CS_STAT_INFO CA RMS: 1.212 ppm Count: 44 Average Difference: -0.030 +/- 1.226 ppm DATA CS_STAT_INFO CB RMS: 1.518 ppm Count: 42 Average Difference: 0.002 +/- 1.537 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 39 Average Difference: -0.134 +/- 0.559 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.587 117.587 119.379 -1.792 RESID 2 (S): HA 4.412 4.412 4.320 0.092 RESID 2 (S): C 173.921 173.921 174.624 -0.703 RESID 2 (S): CA 58.253 58.253 61.428 -3.175 RESID 2 (S): CB 63.958 63.958 63.764 0.194 RESID 2 (S): H 8.036 8.036 8.795 -0.759 RESID 3 (D): N 122.646 122.646 118.636 4.010 RESID 3 (D): HA 4.531 4.531 4.633 -0.102 RESID 3 (D): C 175.710 175.710 174.800 0.910 RESID 3 (D): CA 54.099 54.099 55.230 -1.131 RESID 3 (D): CB 41.079 41.079 41.358 -0.279 RESID 3 (D): H 8.453 8.453 8.332 0.121 RESID 4 (L): N 123.784 123.784 120.136 3.648 RESID 4 (L): HA 4.473 4.473 4.922 -0.449 RESID 4 (L): CA 52.953 52.953 51.898 1.054 RESID 4 (L): CB 41.653 41.653 45.439 -3.786 RESID 4 (L): H 8.178 8.178 7.688 0.490 RESID 7 (P): HA 4.448 4.448 4.601 -0.153 RESID 7 (P): C 174.930 174.930 175.771 -0.841 RESID 7 (P): CA 61.363 61.363 62.194 -0.831 RESID 7 (P): CB 32.014 32.014 32.768 -0.754 RESID 8 (S): N 116.891 116.891 116.417 0.474 RESID 8 (S): HA 3.980 3.980 4.901 -0.921 RESID 8 (S): CA 57.703 57.703 55.475 2.228 RESID 8 (S): CB 62.241 62.241 63.581 -1.340 RESID 8 (S): H 8.281 8.281 8.695 -0.414 RESID 14 (T): C 175.383 175.383 173.990 1.393 RESID 15 (I): N 126.726 126.726 123.000 3.726 RESID 15 (I): HA 4.075 4.075 3.827 0.248 RESID 15 (I): C 175.223 175.223 176.234 -1.011 RESID 15 (I): CA 60.716 60.716 60.939 -0.223 RESID 15 (I): CB 38.878 38.878 38.365 0.513 RESID 15 (I): H 8.344 8.344 7.812 0.532 RESID 16 (V): N 128.233 128.233 128.287 -0.054 RESID 16 (V): HA 4.041 4.041 3.864 0.177 RESID 16 (V): C 175.413 175.413 174.798 0.615 RESID 16 (V): CA 61.884 61.884 62.205 -0.321 RESID 16 (V): CB 32.472 32.472 32.419 0.053 RESID 16 (V): H 8.374 8.374 8.052 0.322 RESID 17 (L): N 128.084 128.084 121.375 6.709 RESID 17 (L): HA 4.482 4.482 4.625 -0.143 RESID 17 (L): CA 52.176 52.176 50.864 1.312 RESID 17 (L): CB 42.034 42.034 42.045 -0.011 RESID 17 (L): H 8.488 8.488 7.871 0.617 RESID 19 (P): HA 4.110 4.110 3.921 0.189 RESID 19 (P): C 176.801 176.801 176.447 0.354 RESID 19 (P): CA 63.788 63.788 64.055 -0.267 RESID 19 (P): CB 31.976 31.976 31.629 0.347 RESID 20 (N): N 111.397 111.397 114.748 -3.351 RESID 20 (N): HA 3.898 3.898 4.429 -0.531 RESID 20 (N): C 172.167 172.167 175.696 -3.529 RESID 20 (N): CA 55.054 55.054 53.969 1.085 RESID 20 (N): CB 36.712 36.712 37.797 -1.085 RESID 20 (N): H 8.516 8.516 8.116 0.400 RESID 21 (W): N 117.522 117.522 120.290 -2.768 RESID 21 (W): HA 5.006 5.006 4.438 0.568 RESID 21 (W): C 175.534 175.534 174.897 0.637 RESID 21 (W): CA 57.056 57.056 56.925 0.132 RESID 21 (W): CB 31.558 31.558 30.180 1.378 RESID 21 (W): H 7.317 7.317 7.124 0.193 RESID 22 (K): N 121.530 121.530 117.493 4.037 RESID 22 (K): HA 4.457 4.457 4.841 -0.384 RESID 22 (K): C 174.479 174.479 175.629 -1.150 RESID 22 (K): CA 54.265 54.265 54.002 0.263 RESID 22 (K): CB 37.342 37.342 36.194 1.148 RESID 22 (K): H 8.947 8.947 8.071 0.876 RESID 23 (T): N 108.162 108.162 111.971 -3.809 RESID 23 (T): HA 4.961 4.961 4.817 0.144 RESID 23 (T): C 175.581 175.581 173.694 1.887 RESID 23 (T): CA 59.375 59.375 60.364 -0.989 RESID 23 (T): CB 71.708 71.708 70.313 1.395 RESID 23 (T): H 7.700 7.700 8.309 -0.609 RESID 24 (A): N 124.178 124.178 124.023 0.155 RESID 24 (A): HA 4.243 4.243 4.485 -0.242 RESID 24 (A): C 173.562 173.562 173.870 -0.308 RESID 24 (A): CA 50.533 50.533 51.223 -0.690 RESID 24 (A): CB 21.856 21.856 22.048 -0.192 RESID 24 (A): H 8.265 8.265 8.597 -0.332 RESID 25 (R): N 115.093 115.093 119.473 -4.380 RESID 25 (R): HA 5.222 5.222 4.665 0.557 RESID 25 (R): C 176.749 176.749 175.078 1.671 RESID 25 (R): CA 53.777 53.777 54.697 -0.920 RESID 25 (R): CB 33.601 33.601 33.629 -0.028 RESID 25 (R): H 7.866 7.866 8.288 -0.422 RESID 26 (D): N 126.621 126.621 124.239 2.382 RESID 26 (D): HA 4.849 4.849 5.045 -0.196 RESID 26 (D): CA 52.625 52.625 52.865 -0.241 RESID 26 (D): CB 40.594 40.594 41.434 -0.840 RESID 26 (D): H 9.377 9.377 9.051 0.326 RESID 27 (P): HA 4.305 4.305 4.297 0.008 RESID 27 (P): C 176.323 176.323 176.747 -0.424 RESID 27 (P): CA 65.656 65.656 64.630 1.026 RESID 27 (P): CB 31.959 31.959 31.835 0.124 RESID 28 (E): N 115.086 115.086 118.401 -3.315 RESID 28 (E): HA 4.344 4.344 4.341 0.003 RESID 28 (E): CA 55.671 55.671 55.301 0.370 RESID 28 (E): CB 30.313 30.313 28.508 1.805 RESID 28 (E): H 7.933 7.933 7.789 0.144 RESID 29 (G): N 108.180 108.180 108.019 0.161 RESID 29 (G): C 174.929 174.929 173.825 1.104 RESID 29 (G): CA 45.348 45.348 45.912 -0.564 RESID 29 (G): H 8.429 8.429 7.780 0.649 RESID 30 (K): N 124.331 124.331 119.887 4.444 RESID 30 (K): C 176.537 176.537 174.985 1.552 RESID 30 (K): CA 57.723 57.723 55.505 2.218 RESID 30 (K): CB 32.465 32.465 33.690 -1.225 RESID 30 (K): H 8.895 8.895 7.327 1.568 RESID 31 (I): N 125.574 125.574 124.792 0.782 RESID 31 (I): HA 4.201 4.201 4.075 0.126 RESID 31 (I): C 174.866 174.866 175.246 -0.380 RESID 31 (I): CA 61.221 61.221 59.635 1.586 RESID 31 (I): CB 39.168 39.168 38.567 0.601 RESID 31 (I): H 8.398 8.398 8.402 -0.004 RESID 32 (Y): N 120.913 120.913 123.785 -2.872 RESID 32 (Y): HA 4.944 4.944 4.558 0.386 RESID 32 (Y): C 171.083 171.083 172.790 -1.707 RESID 32 (Y): CA 55.654 55.654 54.886 0.768 RESID 32 (Y): CB 39.566 39.566 40.561 -0.995 RESID 32 (Y): H 8.613 8.613 8.772 -0.159 RESID 33 (Y): N 116.422 116.422 115.964 0.458 RESID 33 (Y): HA 5.290 5.290 5.064 0.226 RESID 33 (Y): C 175.406 175.406 174.295 1.111 RESID 33 (Y): CA 56.476 56.476 56.267 0.208 RESID 33 (Y): CB 41.891 41.891 41.176 0.715 RESID 33 (Y): H 8.644 8.644 8.542 0.102 RESID 34 (Y): N 117.976 117.976 117.670 0.306 RESID 34 (Y): HA 5.954 5.954 5.292 0.662 RESID 34 (Y): C 170.962 170.962 174.234 -3.272 RESID 34 (Y): CA 55.440 55.440 55.277 0.163 RESID 34 (Y): CB 43.569 43.569 40.719 2.850 RESID 34 (Y): H 9.266 9.266 9.249 0.017 RESID 35 (H): N 124.263 124.263 122.056 2.207 RESID 35 (H): HA 3.885 3.885 5.094 -1.209 RESID 35 (H): C 178.636 178.636 176.100 2.536 RESID 35 (H): CA 54.788 54.788 55.431 -0.643 RESID 35 (H): CB 32.272 32.272 31.094 1.178 RESID 35 (H): H 7.644 7.644 8.913 -1.269 RESID 36 (V): N 123.179 123.179 120.908 2.271 RESID 36 (V): HA 3.669 3.669 4.065 -0.396 RESID 36 (V): C 176.537 176.537 176.423 0.114 RESID 36 (V): CA 64.572 64.572 64.310 0.262 RESID 36 (V): CB 31.914 31.914 32.089 -0.175 RESID 36 (V): H 8.503 8.503 8.564 -0.061 RESID 37 (I): N 120.710 120.710 118.267 2.443 RESID 37 (I): HA 4.113 4.113 3.971 0.142 RESID 37 (I): C 178.177 178.177 178.131 0.046 RESID 37 (I): CA 62.557 62.557 63.899 -1.342 RESID 37 (I): CB 38.116 38.116 38.175 -0.059 RESID 37 (I): H 8.845 8.845 8.305 0.540 RESID 38 (T): N 112.090 112.090 110.499 1.591 RESID 38 (T): HA 3.939 3.939 4.178 -0.239 RESID 38 (T): C 176.610 176.610 175.036 1.574 RESID 38 (T): CA 63.049 63.049 63.309 -0.260 RESID 38 (T): CB 69.301 69.301 68.882 0.419 RESID 38 (T): H 8.889 8.889 8.354 0.535 RESID 39 (R): N 113.685 113.685 117.873 -4.188 RESID 39 (R): HA 3.932 3.932 4.249 -0.317 RESID 39 (R): C 174.683 174.683 174.506 0.177 RESID 39 (R): CA 56.784 56.784 57.394 -0.610 RESID 39 (R): CB 25.977 25.977 27.158 -1.181 RESID 39 (R): H 8.059 8.059 7.966 0.093 RESID 40 (Q): N 118.874 118.874 115.963 2.911 RESID 40 (Q): HA 4.235 4.235 5.790 -1.555 RESID 40 (Q): C 174.846 174.846 175.220 -0.374 RESID 40 (Q): CA 56.092 56.092 53.373 2.719 RESID 40 (Q): CB 29.485 29.485 34.097 -4.612 RESID 40 (Q): H 7.689 7.689 7.718 -0.029 RESID 41 (T): N 110.442 110.442 112.930 -2.488 RESID 41 (T): HA 5.789 5.789 5.063 0.726 RESID 41 (T): C 174.892 174.892 174.090 0.802 RESID 41 (T): CA 59.109 59.109 59.489 -0.380 RESID 41 (T): CB 73.064 73.064 70.638 2.426 RESID 41 (T): H 8.149 8.149 8.217 -0.068 RESID 42 (Q): N 113.851 113.851 122.732 -8.881 RESID 42 (Q): HA 4.309 4.309 4.560 -0.251 RESID 42 (Q): C 174.849 174.849 175.986 -1.137 RESID 42 (Q): CA 55.340 55.340 54.466 0.874 RESID 42 (Q): CB 32.221 32.221 30.637 1.584 RESID 42 (Q): H 9.092 9.092 8.962 0.130 RESID 43 (W): N 120.309 120.309 124.063 -3.754 RESID 43 (W): C 176.109 176.109 175.942 0.167 RESID 43 (W): CA 59.210 59.210 58.602 0.608 RESID 43 (W): CB 31.257 31.257 29.543 1.714 RESID 43 (W): H 8.988 8.988 8.279 0.709 RESID 44 (D): N 116.214 116.214 119.270 -3.056 RESID 44 (D): HA 5.048 5.048 4.787 0.261 RESID 44 (D): CA 51.638 51.638 53.561 -1.923 RESID 44 (D): CB 40.185 40.185 39.739 0.446 RESID 44 (D): H 7.806 7.806 7.206 0.600 RESID 46 (P): HA 3.744 3.744 4.549 -0.805 RESID 46 (P): C 175.368 175.368 176.643 -1.275 RESID 46 (P): CA 61.186 61.186 62.698 -1.512 RESID 46 (P): CB 30.471 30.471 32.192 -1.721 RESID 47 (T): N 112.549 112.549 114.524 -1.975 RESID 47 (T): HA 4.140 4.140 4.435 -0.295 RESID 47 (T): C 174.132 174.132 174.494 -0.362 RESID 47 (T): CA 60.809 60.809 62.185 -1.376 RESID 47 (T): CB 70.206 70.206 68.345 1.861 RESID 47 (T): H 7.706 7.706 8.290 -0.584 RESID 48 (W): N 123.411 123.411 127.889 -4.478 RESID 48 (W): HA 4.340 4.340 4.693 -0.353 RESID 48 (W): C 175.852 175.852 175.693 0.159 RESID 48 (W): CA 57.750 57.750 58.757 -1.006 RESID 48 (W): CB 29.261 29.261 30.588 -1.327 RESID 48 (W): H 8.432 8.432 8.862 -0.430 RESID 49 (E): N 123.053 123.053 117.535 5.518 RESID 49 (E): HA 4.157 4.157 4.547 -0.390 RESID 49 (E): C 175.724 175.724 174.517 1.207 RESID 49 (E): CA 56.016 56.016 55.804 0.212 RESID 49 (E): CB 30.509 30.509 33.055 -2.546 RESID 49 (E): H 8.246 8.246 7.937 0.309 RESID 50 (S): N 118.135 118.135 116.033 2.102 RESID 50 (S): HA 4.436 4.436 4.607 -0.171 RESID 50 (S): CA 56.119 56.119 56.169 -0.050 RESID 50 (S): CB 63.309 63.309 64.304 -0.995 RESID 50 (S): H 8.228 8.228 8.322 -0.094 RESID 51 (P): HA 4.299 4.299 4.375 -0.076 RESID 51 (P): C 177.365 177.365 178.624 -1.259 RESID 51 (P): CA 63.458 63.458 62.776 0.682 RESID 51 (P): CB 32.004 32.004 31.981 0.023 RESID 52 (G): N 109.163 109.163 106.230 2.933 RESID 52 (G): C 173.865 173.865 175.816 -1.951 RESID 52 (G): CA 45.040 45.040 46.580 -1.540 RESID 52 (G): H 8.309 8.309 8.353 -0.044 RESID 53 (D): N 120.553 120.553 119.852 0.701 RESID 53 (D): HA 4.507 4.507 4.402 0.105 RESID 53 (D): C 176.049 176.049 177.246 -1.197 RESID 53 (D): CA 54.385 54.385 56.088 -1.703 RESID 53 (D): CB 41.202 41.202 40.824 0.378 RESID 53 (D): H 8.175 8.175 8.232 -0.057 RESID 54 (D): N 119.209 119.209 118.519 0.690 RESID 54 (D): HA 4.483 4.483 4.505 -0.022 RESID 54 (D): C 175.804 175.804 176.014 -0.210 RESID 54 (D): CA 54.197 54.197 54.193 0.004 RESID 54 (D): CB 40.934 40.934 41.312 -0.378 RESID 54 (D): H 8.287 8.287 7.661 0.626 RESID 55 (A): N 124.837 124.837 117.849 6.988 RESID 55 (A): HA 4.186 4.186 3.969 0.217 RESID 55 (A): C 176.839 176.839 176.945 -0.106 RESID 55 (A): CA 52.271 52.271 53.017 -0.746 RESID 55 (A): CB 19.294 19.294 17.154 2.140 RESID 55 (A): H 8.119 8.119 7.600 0.519 N HA C CA CB H RESID 3 (D): 4.010 -0.102 0.910 -1.131 -0.279 0.121 RESID 4 (L): 3.648 -0.449 ----- 1.054 -3.786 0.490 RESID 7 (P): ----- -0.153 -0.841 -0.831 -0.754 ----- RESID 8 (S): 0.474 -0.921 ----- 2.228 -1.340 -0.414 RESID 14 (T): ----- ----- 1.393 ----- ----- ----- RESID 15 (I): 3.726 0.248 -1.011 -0.223 0.513 0.532 RESID 16 (V): -0.054 0.177 0.615 -0.321 0.053 0.322 RESID 17 (L): 6.709 -0.143 ----- 1.312 -0.011 0.617 RESID 19 (P): ----- 0.189 0.354 -0.267 0.347 ----- RESID 20 (N): -3.351 -0.531 -3.529 1.085 -1.085 0.400 RESID 21 (W): -2.768 0.568 0.637 0.132 1.378 0.193 RESID 22 (K): 4.037 -0.384 -1.150 0.263 1.148 0.876 RESID 23 (T): -3.809 0.144 1.887 -0.989 1.395 -0.609 RESID 24 (A): 0.155 -0.242 -0.308 -0.690 -0.192 -0.332 RESID 25 (R): -4.380 0.557 1.671 -0.920 -0.028 -0.422 RESID 26 (D): 2.382 -0.196 ----- -0.241 -0.840 0.326 RESID 27 (P): ----- 0.008 -0.424 1.026 0.124 ----- RESID 28 (E): -3.315 0.003 ----- 0.370 1.805 0.144 RESID 29 (G): 0.161 ----- 1.104 -0.564 ----- 0.649 RESID 30 (K): 4.444 ----- 1.552 2.218 -1.225 1.568 RESID 31 (I): 0.782 0.126 -0.380 1.586 0.601 -0.004 RESID 32 (Y): -2.872 0.386 -1.707 0.768 -0.995 -0.159 RESID 33 (Y): 0.458 0.226 1.111 0.208 0.715 0.102 RESID 34 (Y): 0.306 0.662 -3.272 0.163 2.850 0.017 RESID 35 (H): 2.207 -1.209 2.536 -0.643 1.178 -1.269 RESID 36 (V): 2.271 -0.396 0.114 0.262 -0.175 -0.061 RESID 37 (I): 2.443 0.142 0.046 -1.342 -0.059 0.540 RESID 38 (T): 1.591 -0.239 1.574 -0.260 0.419 0.535 RESID 39 (R): -4.188 -0.317 0.177 -0.610 -1.181 0.093 RESID 40 (Q): 2.911 -1.555 -0.374 2.719 -4.612 -0.029 RESID 41 (T): -2.488 0.726 0.802 -0.380 2.426 -0.068 RESID 42 (Q): -8.881 -0.251 -1.137 0.874 1.584 0.130 RESID 43 (W): -3.754 ----- 0.167 0.608 1.714 0.709 RESID 44 (D): -3.056 0.261 ----- -1.923 0.446 0.600 RESID 46 (P): ----- -0.805 -1.275 -1.512 -1.721 ----- RESID 47 (T): -1.975 -0.295 -0.362 -1.376 1.861 -0.584 RESID 48 (W): -4.478 -0.353 0.159 -1.006 -1.327 -0.430 RESID 49 (E): 5.518 -0.390 1.207 0.212 -2.546 0.309 RESID 50 (S): 2.102 -0.171 ----- -0.050 -0.995 -0.094 RESID 51 (P): ----- -0.076 -1.259 0.682 0.023 ----- RESID 52 (G): 2.933 ----- -1.951 -1.540 ----- -0.044 RESID 53 (D): 0.701 0.105 -1.197 -1.703 0.378 -0.057 RESID 54 (D): 0.690 -0.022 -0.210 0.004 -0.378 0.626 RESID 55 (A): 6.988 0.217 -0.106 -0.746 2.140 0.519 DATA CS_STAT_INFO N RMS: 3.495 ppm Count: 39 Average Difference: -0.269 +/- 3.531 ppm DATA CS_STAT_INFO HA RMS: 0.469 ppm Count: 44 Average Difference: 0.073 +/- 0.468 ppm DATA CS_STAT_INFO C RMS: 1.319 ppm Count: 38 Average Difference: 0.084 +/- 1.334 ppm DATA CS_STAT_INFO CA RMS: 1.167 ppm Count: 44 Average Difference: 0.106 +/- 1.176 ppm DATA CS_STAT_INFO CB RMS: 1.507 ppm Count: 42 Average Difference: 0.006 +/- 1.525 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 39 Average Difference: -0.130 +/- 0.517 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.587 117.587 116.820 0.767 RESID 2 (S): HA 4.412 4.412 4.247 0.165 RESID 2 (S): C 173.921 173.921 175.085 -1.164 RESID 2 (S): CA 58.253 58.253 60.567 -2.314 RESID 2 (S): CB 63.958 63.958 63.450 0.508 RESID 2 (S): H 8.036 8.036 8.515 -0.479 RESID 3 (D): N 122.646 122.646 118.574 4.072 RESID 3 (D): HA 4.531 4.531 4.620 -0.089 RESID 3 (D): C 175.710 175.710 175.104 0.606 RESID 3 (D): CA 54.099 54.099 55.980 -1.881 RESID 3 (D): CB 41.079 41.079 41.367 -0.288 RESID 3 (D): H 8.453 8.453 8.433 0.020 RESID 4 (L): N 123.784 123.784 119.190 4.594 RESID 4 (L): HA 4.473 4.473 4.781 -0.308 RESID 4 (L): CA 52.953 52.953 51.806 1.147 RESID 4 (L): CB 41.653 41.653 44.823 -3.170 RESID 4 (L): H 8.178 8.178 7.588 0.590 RESID 7 (P): HA 4.448 4.448 4.478 -0.030 RESID 7 (P): C 174.930 174.930 176.098 -1.168 RESID 7 (P): CA 61.363 61.363 62.698 -1.335 RESID 7 (P): CB 32.014 32.014 32.578 -0.564 RESID 8 (S): N 116.891 116.891 116.936 -0.045 RESID 8 (S): HA 3.980 3.980 4.818 -0.838 RESID 8 (S): CA 57.703 57.703 56.822 0.881 RESID 8 (S): CB 62.241 62.241 62.738 -0.497 RESID 8 (S): H 8.281 8.281 8.567 -0.286 RESID 14 (T): C 175.383 175.383 175.216 0.167 RESID 15 (I): N 126.726 126.726 122.122 4.604 RESID 15 (I): HA 4.075 4.075 3.871 0.204 RESID 15 (I): C 175.223 175.223 176.812 -1.589 RESID 15 (I): CA 60.716 60.716 61.653 -0.937 RESID 15 (I): CB 38.878 38.878 38.510 0.368 RESID 15 (I): H 8.344 8.344 7.424 0.920 RESID 16 (V): N 128.233 128.233 123.242 4.991 RESID 16 (V): HA 4.041 4.041 3.855 0.186 RESID 16 (V): C 175.413 175.413 174.924 0.489 RESID 16 (V): CA 61.884 61.884 62.619 -0.735 RESID 16 (V): CB 32.472 32.472 32.304 0.168 RESID 16 (V): H 8.374 8.374 8.050 0.324 RESID 17 (L): N 128.084 128.084 118.527 9.557 RESID 17 (L): HA 4.482 4.482 4.897 -0.415 RESID 17 (L): CA 52.176 52.176 51.777 0.399 RESID 17 (L): CB 42.034 42.034 41.006 1.028 RESID 17 (L): H 8.488 8.488 8.069 0.419 RESID 19 (P): HA 4.110 4.110 4.036 0.074 RESID 19 (P): C 176.801 176.801 176.336 0.465 RESID 19 (P): CA 63.788 63.788 64.006 -0.218 RESID 19 (P): CB 31.976 31.976 31.585 0.390 RESID 20 (N): N 111.397 111.397 113.578 -2.181 RESID 20 (N): HA 3.898 3.898 4.389 -0.491 RESID 20 (N): C 172.167 172.167 175.290 -3.123 RESID 20 (N): CA 55.054 55.054 54.106 0.948 RESID 20 (N): CB 36.712 36.712 37.968 -1.256 RESID 20 (N): H 8.516 8.516 8.131 0.385 RESID 21 (W): N 117.522 117.522 120.016 -2.494 RESID 21 (W): HA 5.006 5.006 4.423 0.583 RESID 21 (W): C 175.534 175.534 174.886 0.648 RESID 21 (W): CA 57.056 57.056 57.227 -0.171 RESID 21 (W): CB 31.558 31.558 29.989 1.569 RESID 21 (W): H 7.317 7.317 7.073 0.244 RESID 22 (K): N 121.530 121.530 117.823 3.707 RESID 22 (K): HA 4.457 4.457 4.867 -0.410 RESID 22 (K): C 174.479 174.479 175.261 -0.782 RESID 22 (K): CA 54.265 54.265 54.301 -0.036 RESID 22 (K): CB 37.342 37.342 36.090 1.252 RESID 22 (K): H 8.947 8.947 8.157 0.790 RESID 23 (T): N 108.162 108.162 114.403 -6.241 RESID 23 (T): HA 4.961 4.961 5.086 -0.125 RESID 23 (T): C 175.581 175.581 173.118 2.463 RESID 23 (T): CA 59.375 59.375 60.151 -0.776 RESID 23 (T): CB 71.708 71.708 70.662 1.046 RESID 23 (T): H 7.700 7.700 8.338 -0.638 RESID 24 (A): N 124.178 124.178 127.450 -3.272 RESID 24 (A): HA 4.243 4.243 4.443 -0.200 RESID 24 (A): C 173.562 173.562 174.537 -0.975 RESID 24 (A): CA 50.533 50.533 52.068 -1.535 RESID 24 (A): CB 21.856 21.856 21.335 0.520 RESID 24 (A): H 8.265 8.265 9.071 -0.806 RESID 25 (R): N 115.093 115.093 118.594 -3.501 RESID 25 (R): HA 5.222 5.222 4.722 0.500 RESID 25 (R): C 176.749 176.749 175.990 0.759 RESID 25 (R): CA 53.777 53.777 54.678 -0.901 RESID 25 (R): CB 33.601 33.601 31.582 2.019 RESID 25 (R): H 7.866 7.866 8.374 -0.508 RESID 26 (D): N 126.621 126.621 121.099 5.522 RESID 26 (D): HA 4.849 4.849 4.997 -0.148 RESID 26 (D): CA 52.625 52.625 52.105 0.520 RESID 26 (D): CB 40.594 40.594 40.479 0.115 RESID 26 (D): H 9.377 9.377 8.718 0.659 RESID 27 (P): HA 4.305 4.305 4.265 0.040 RESID 27 (P): C 176.323 176.323 177.132 -0.809 RESID 27 (P): CA 65.656 65.656 64.753 0.903 RESID 27 (P): CB 31.959 31.959 31.968 -0.009 RESID 28 (E): N 115.086 115.086 117.572 -2.486 RESID 28 (E): HA 4.344 4.344 4.308 0.036 RESID 28 (E): CA 55.671 55.671 55.681 -0.010 RESID 28 (E): CB 30.313 30.313 28.029 2.284 RESID 28 (E): H 7.933 7.933 8.131 -0.198 RESID 29 (G): N 108.180 108.180 108.702 -0.522 RESID 29 (G): C 174.929 174.929 174.617 0.312 RESID 29 (G): CA 45.348 45.348 46.005 -0.657 RESID 29 (G): H 8.429 8.429 7.823 0.606 RESID 30 (K): N 124.331 124.331 120.779 3.552 RESID 30 (K): C 176.537 176.537 175.147 1.390 RESID 30 (K): CA 57.723 57.723 55.621 2.102 RESID 30 (K): CB 32.465 32.465 32.773 -0.308 RESID 30 (K): H 8.895 8.895 7.601 1.294 RESID 31 (I): N 125.574 125.574 124.742 0.832 RESID 31 (I): HA 4.201 4.201 4.258 -0.057 RESID 31 (I): C 174.866 174.866 174.004 0.862 RESID 31 (I): CA 61.221 61.221 59.003 2.218 RESID 31 (I): CB 39.168 39.168 38.950 0.218 RESID 31 (I): H 8.398 8.398 8.238 0.160 RESID 32 (Y): N 120.913 120.913 125.303 -4.390 RESID 32 (Y): HA 4.944 4.944 4.668 0.276 RESID 32 (Y): C 171.083 171.083 172.749 -1.666 RESID 32 (Y): CA 55.654 55.654 54.606 1.048 RESID 32 (Y): CB 39.566 39.566 39.819 -0.253 RESID 32 (Y): H 8.613 8.613 8.106 0.507 RESID 33 (Y): N 116.422 116.422 117.383 -0.961 RESID 33 (Y): HA 5.290 5.290 4.892 0.398 RESID 33 (Y): C 175.406 175.406 174.661 0.745 RESID 33 (Y): CA 56.476 56.476 56.469 0.007 RESID 33 (Y): CB 41.891 41.891 39.772 2.119 RESID 33 (Y): H 8.644 8.644 8.601 0.043 RESID 34 (Y): N 117.976 117.976 118.772 -0.796 RESID 34 (Y): HA 5.954 5.954 5.113 0.841 RESID 34 (Y): C 170.962 170.962 174.319 -3.357 RESID 34 (Y): CA 55.440 55.440 54.983 0.457 RESID 34 (Y): CB 43.569 43.569 40.022 3.547 RESID 34 (Y): H 9.266 9.266 9.218 0.048 RESID 35 (H): N 124.263 124.263 122.931 1.332 RESID 35 (H): HA 3.885 3.885 5.044 -1.159 RESID 35 (H): C 178.636 178.636 176.205 2.431 RESID 35 (H): CA 54.788 54.788 55.163 -0.375 RESID 35 (H): CB 32.272 32.272 31.117 1.155 RESID 35 (H): H 7.644 7.644 8.527 -0.883 RESID 36 (V): N 123.179 123.179 121.616 1.563 RESID 36 (V): HA 3.669 3.669 4.013 -0.344 RESID 36 (V): C 176.537 176.537 176.650 -0.113 RESID 36 (V): CA 64.572 64.572 64.343 0.229 RESID 36 (V): CB 31.914 31.914 32.113 -0.199 RESID 36 (V): H 8.503 8.503 8.575 -0.072 RESID 37 (I): N 120.710 120.710 119.046 1.664 RESID 37 (I): HA 4.113 4.113 3.949 0.164 RESID 37 (I): C 178.177 178.177 177.535 0.642 RESID 37 (I): CA 62.557 62.557 63.650 -1.093 RESID 37 (I): CB 38.116 38.116 37.745 0.371 RESID 37 (I): H 8.845 8.845 8.409 0.436 RESID 38 (T): N 112.090 112.090 107.853 4.237 RESID 38 (T): HA 3.939 3.939 4.233 -0.294 RESID 38 (T): C 176.610 176.610 174.643 1.967 RESID 38 (T): CA 63.049 63.049 63.071 -0.022 RESID 38 (T): CB 69.301 69.301 69.046 0.255 RESID 38 (T): H 8.889 8.889 8.229 0.660 RESID 39 (R): N 113.685 113.685 116.622 -2.937 RESID 39 (R): HA 3.932 3.932 4.127 -0.195 RESID 39 (R): C 174.683 174.683 174.424 0.259 RESID 39 (R): CA 56.784 56.784 56.933 -0.149 RESID 39 (R): CB 25.977 25.977 26.848 -0.871 RESID 39 (R): H 8.059 8.059 7.948 0.111 RESID 40 (Q): N 118.874 118.874 116.678 2.196 RESID 40 (Q): HA 4.235 4.235 4.840 -0.605 RESID 40 (Q): C 174.846 174.846 174.945 -0.099 RESID 40 (Q): CA 56.092 56.092 54.336 1.756 RESID 40 (Q): CB 29.485 29.485 33.083 -3.598 RESID 40 (Q): H 7.689 7.689 7.751 -0.062 RESID 41 (T): N 110.442 110.442 114.636 -4.194 RESID 41 (T): HA 5.789 5.789 4.907 0.882 RESID 41 (T): C 174.892 174.892 173.022 1.870 RESID 41 (T): CA 59.109 59.109 59.976 -0.867 RESID 41 (T): CB 73.064 73.064 69.643 3.421 RESID 41 (T): H 8.149 8.149 8.272 -0.123 RESID 42 (Q): N 113.851 113.851 125.788 -11.937 RESID 42 (Q): HA 4.309 4.309 4.644 -0.335 RESID 42 (Q): C 174.849 174.849 175.849 -1.000 RESID 42 (Q): CA 55.340 55.340 54.556 0.784 RESID 42 (Q): CB 32.221 32.221 30.642 1.579 RESID 42 (Q): H 9.092 9.092 9.010 0.082 RESID 43 (W): N 120.309 120.309 123.430 -3.121 RESID 43 (W): C 176.109 176.109 175.563 0.546 RESID 43 (W): CA 59.210 59.210 58.320 0.890 RESID 43 (W): CB 31.257 31.257 29.255 2.002 RESID 43 (W): H 8.988 8.988 8.513 0.475 RESID 44 (D): N 116.214 116.214 120.551 -4.337 RESID 44 (D): HA 5.048 5.048 4.779 0.269 RESID 44 (D): CA 51.638 51.638 53.748 -2.110 RESID 44 (D): CB 40.185 40.185 39.311 0.874 RESID 44 (D): H 7.806 7.806 7.259 0.547 RESID 46 (P): HA 3.744 3.744 4.415 -0.671 RESID 46 (P): C 175.368 175.368 176.775 -1.407 RESID 46 (P): CA 61.186 61.186 62.319 -1.133 RESID 46 (P): CB 30.471 30.471 32.844 -2.373 RESID 47 (T): N 112.549 112.549 113.537 -0.988 RESID 47 (T): HA 4.140 4.140 4.496 -0.356 RESID 47 (T): C 174.132 174.132 175.119 -0.987 RESID 47 (T): CA 60.809 60.809 61.684 -0.875 RESID 47 (T): CB 70.206 70.206 69.627 0.579 RESID 47 (T): H 7.706 7.706 8.240 -0.534 RESID 48 (W): N 123.411 123.411 127.863 -4.452 RESID 48 (W): HA 4.340 4.340 4.740 -0.400 RESID 48 (W): C 175.852 175.852 175.624 0.228 RESID 48 (W): CA 57.750 57.750 57.917 -0.168 RESID 48 (W): CB 29.261 29.261 30.394 -1.133 RESID 48 (W): H 8.432 8.432 8.789 -0.357 RESID 49 (E): N 123.053 123.053 116.893 6.160 RESID 49 (E): HA 4.157 4.157 4.526 -0.369 RESID 49 (E): C 175.724 175.724 174.473 1.251 RESID 49 (E): CA 56.016 56.016 55.302 0.714 RESID 49 (E): CB 30.509 30.509 33.973 -3.464 RESID 49 (E): H 8.246 8.246 7.632 0.614 RESID 50 (S): N 118.135 118.135 118.365 -0.230 RESID 50 (S): HA 4.436 4.436 4.799 -0.363 RESID 50 (S): CA 56.119 56.119 56.164 -0.045 RESID 50 (S): CB 63.309 63.309 63.641 -0.332 RESID 50 (S): H 8.228 8.228 8.569 -0.341 RESID 51 (P): HA 4.299 4.299 4.451 -0.152 RESID 51 (P): C 177.365 177.365 177.854 -0.489 RESID 51 (P): CA 63.458 63.458 62.557 0.901 RESID 51 (P): CB 32.004 32.004 32.247 -0.243 RESID 52 (G): N 109.163 109.163 107.036 2.127 RESID 52 (G): C 173.865 173.865 174.604 -0.739 RESID 52 (G): CA 45.040 45.040 45.752 -0.711 RESID 52 (G): H 8.309 8.309 8.720 -0.411 RESID 53 (D): N 120.553 120.553 118.940 1.613 RESID 53 (D): HA 4.507 4.507 4.342 0.165 RESID 53 (D): C 176.049 176.049 176.576 -0.527 RESID 53 (D): CA 54.385 54.385 55.877 -1.492 RESID 53 (D): CB 41.202 41.202 40.101 1.101 RESID 53 (D): H 8.175 8.175 8.119 0.056 RESID 54 (D): N 119.209 119.209 120.294 -1.085 RESID 54 (D): HA 4.483 4.483 4.507 -0.024 RESID 54 (D): C 175.804 175.804 176.597 -0.793 RESID 54 (D): CA 54.197 54.197 55.147 -0.950 RESID 54 (D): CB 40.934 40.934 42.002 -1.068 RESID 54 (D): H 8.287 8.287 7.828 0.459 RESID 55 (A): N 124.837 124.837 121.881 2.956 RESID 55 (A): HA 4.186 4.186 3.814 0.372 RESID 55 (A): C 176.839 176.839 176.637 0.202 RESID 55 (A): CA 52.271 52.271 54.020 -1.749 RESID 55 (A): CB 19.294 19.294 17.655 1.639 RESID 55 (A): H 8.119 8.119 7.911 0.208 N HA C CA CB H RESID 3 (D): 4.072 -0.089 0.606 -1.881 -0.288 0.020 RESID 4 (L): 4.594 -0.308 ----- 1.147 -3.170 0.590 RESID 7 (P): ----- -0.030 -1.168 -1.335 -0.564 ----- RESID 8 (S): -0.045 -0.838 ----- 0.881 -0.497 -0.286 RESID 14 (T): ----- ----- 0.167 ----- ----- ----- RESID 15 (I): 4.604 0.204 -1.589 -0.937 0.368 0.920 RESID 16 (V): 4.991 0.186 0.489 -0.735 0.168 0.324 RESID 17 (L): 9.557 -0.415 ----- 0.399 1.028 0.419 RESID 19 (P): ----- 0.074 0.465 -0.218 0.390 ----- RESID 20 (N): -2.181 -0.491 -3.123 0.948 -1.256 0.385 RESID 21 (W): -2.494 0.583 0.648 -0.171 1.569 0.244 RESID 22 (K): 3.707 -0.410 -0.782 -0.036 1.252 0.790 RESID 23 (T): -6.241 -0.125 2.463 -0.776 1.046 -0.638 RESID 24 (A): -3.272 -0.200 -0.975 -1.535 0.520 -0.806 RESID 25 (R): -3.501 0.500 0.759 -0.901 2.019 -0.508 RESID 26 (D): 5.522 -0.148 ----- 0.520 0.115 0.659 RESID 27 (P): ----- 0.040 -0.809 0.903 -0.009 ----- RESID 28 (E): -2.486 0.036 ----- -0.010 2.284 -0.198 RESID 29 (G): -0.522 ----- 0.312 -0.657 ----- 0.606 RESID 30 (K): 3.552 ----- 1.390 2.102 -0.308 1.294 RESID 31 (I): 0.832 -0.057 0.862 2.218 0.218 0.160 RESID 32 (Y): -4.390 0.276 -1.666 1.048 -0.253 0.507 RESID 33 (Y): -0.961 0.398 0.745 0.007 2.119 0.043 RESID 34 (Y): -0.796 0.841 -3.357 0.457 3.547 0.048 RESID 35 (H): 1.332 -1.159 2.431 -0.375 1.155 -0.883 RESID 36 (V): 1.563 -0.344 -0.113 0.229 -0.199 -0.072 RESID 37 (I): 1.664 0.164 0.642 -1.093 0.371 0.436 RESID 38 (T): 4.237 -0.294 1.967 -0.022 0.255 0.660 RESID 39 (R): -2.937 -0.195 0.259 -0.149 -0.871 0.111 RESID 40 (Q): 2.196 -0.605 -0.099 1.756 -3.598 -0.062 RESID 41 (T): -4.194 0.882 1.870 -0.867 3.421 -0.123 RESID 42 (Q): -11.937 -0.335 -1.000 0.784 1.579 0.082 RESID 43 (W): -3.121 ----- 0.546 0.890 2.002 0.475 RESID 44 (D): -4.337 0.269 ----- -2.110 0.874 0.547 RESID 46 (P): ----- -0.671 -1.407 -1.133 -2.373 ----- RESID 47 (T): -0.988 -0.356 -0.987 -0.875 0.579 -0.534 RESID 48 (W): -4.452 -0.400 0.228 -0.168 -1.133 -0.357 RESID 49 (E): 6.160 -0.369 1.251 0.714 -3.464 0.614 RESID 50 (S): -0.230 -0.363 ----- -0.045 -0.332 -0.341 RESID 51 (P): ----- -0.152 -0.489 0.901 -0.243 ----- RESID 52 (G): 2.127 ----- -0.739 -0.711 ----- -0.411 RESID 53 (D): 1.613 0.165 -0.527 -1.492 1.101 0.056 RESID 54 (D): -1.085 -0.024 -0.793 -0.950 -1.068 0.459 RESID 55 (A): 2.956 0.372 0.202 -1.749 1.639 0.208 DATA CS_STAT_INFO N RMS: 4.039 ppm Count: 39 Average Difference: -0.151 +/- 4.089 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 44 Average Difference: 0.043 +/- 0.428 ppm DATA CS_STAT_INFO C RMS: 1.297 ppm Count: 38 Average Difference: 0.065 +/- 1.312 ppm DATA CS_STAT_INFO CA RMS: 1.092 ppm Count: 44 Average Difference: 0.167 +/- 1.091 ppm DATA CS_STAT_INFO CB RMS: 1.578 ppm Count: 42 Average Difference: -0.250 +/- 1.577 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 39 Average Difference: -0.127 +/- 0.498 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.587 117.587 118.112 -0.525 RESID 2 (S): HA 4.412 4.412 4.116 0.296 RESID 2 (S): C 173.921 173.921 174.544 -0.623 RESID 2 (S): CA 58.253 58.253 60.510 -2.257 RESID 2 (S): CB 63.958 63.958 63.450 0.507 RESID 2 (S): H 8.036 8.036 7.340 0.696 RESID 3 (D): N 122.646 122.646 118.525 4.121 RESID 3 (D): HA 4.531 4.531 4.544 -0.013 RESID 3 (D): C 175.710 175.710 175.652 0.058 RESID 3 (D): CA 54.099 54.099 54.762 -0.663 RESID 3 (D): CB 41.079 41.079 41.356 -0.277 RESID 3 (D): H 8.453 8.453 7.748 0.705 RESID 4 (L): N 123.784 123.784 119.120 4.664 RESID 4 (L): HA 4.473 4.473 4.716 -0.243 RESID 4 (L): CA 52.953 52.953 51.550 1.403 RESID 4 (L): CB 41.653 41.653 45.221 -3.568 RESID 4 (L): H 8.178 8.178 7.219 0.959 RESID 7 (P): HA 4.448 4.448 4.543 -0.095 RESID 7 (P): C 174.930 174.930 176.303 -1.373 RESID 7 (P): CA 61.363 61.363 62.872 -1.509 RESID 7 (P): CB 32.014 32.014 32.831 -0.817 RESID 8 (S): N 116.891 116.891 117.479 -0.588 RESID 8 (S): HA 3.980 3.980 4.706 -0.726 RESID 8 (S): CA 57.703 57.703 56.029 1.674 RESID 8 (S): CB 62.241 62.241 64.023 -1.782 RESID 8 (S): H 8.281 8.281 8.759 -0.478 RESID 14 (T): C 175.383 175.383 175.430 -0.047 RESID 15 (I): N 126.726 126.726 121.521 5.205 RESID 15 (I): HA 4.075 4.075 3.888 0.187 RESID 15 (I): C 175.223 175.223 176.406 -1.183 RESID 15 (I): CA 60.716 60.716 60.959 -0.242 RESID 15 (I): CB 38.878 38.878 38.653 0.225 RESID 15 (I): H 8.344 8.344 7.586 0.758 RESID 16 (V): N 128.233 128.233 124.595 3.638 RESID 16 (V): HA 4.041 4.041 3.978 0.063 RESID 16 (V): C 175.413 175.413 174.874 0.539 RESID 16 (V): CA 61.884 61.884 62.619 -0.735 RESID 16 (V): CB 32.472 32.472 32.586 -0.113 RESID 16 (V): H 8.374 8.374 8.182 0.192 RESID 17 (L): N 128.084 128.084 121.847 6.237 RESID 17 (L): HA 4.482 4.482 4.693 -0.211 RESID 17 (L): CA 52.176 52.176 50.496 1.680 RESID 17 (L): CB 42.034 42.034 42.661 -0.627 RESID 17 (L): H 8.488 8.488 8.203 0.285 RESID 19 (P): HA 4.110 4.110 4.305 -0.195 RESID 19 (P): C 176.801 176.801 177.570 -0.769 RESID 19 (P): CA 63.788 63.788 64.618 -0.830 RESID 19 (P): CB 31.976 31.976 31.824 0.152 RESID 20 (N): N 111.397 111.397 114.423 -3.026 RESID 20 (N): HA 3.898 3.898 4.497 -0.599 RESID 20 (N): C 172.167 172.167 175.339 -3.172 RESID 20 (N): CA 55.054 55.054 55.179 -0.126 RESID 20 (N): CB 36.712 36.712 38.367 -1.655 RESID 20 (N): H 8.516 8.516 8.434 0.082 RESID 21 (W): N 117.522 117.522 121.830 -4.308 RESID 21 (W): HA 5.006 5.006 4.721 0.285 RESID 21 (W): C 175.534 175.534 174.420 1.114 RESID 21 (W): CA 57.056 57.056 56.400 0.656 RESID 21 (W): CB 31.558 31.558 32.315 -0.757 RESID 21 (W): H 7.317 7.317 7.500 -0.183 RESID 22 (K): N 121.530 121.530 116.848 4.682 RESID 22 (K): HA 4.457 4.457 4.688 -0.231 RESID 22 (K): C 174.479 174.479 175.109 -0.630 RESID 22 (K): CA 54.265 54.265 53.512 0.753 RESID 22 (K): CB 37.342 37.342 35.338 2.004 RESID 22 (K): H 8.947 8.947 7.164 1.783 RESID 23 (T): N 108.162 108.162 113.723 -5.561 RESID 23 (T): HA 4.961 4.961 4.484 0.477 RESID 23 (T): C 175.581 175.581 173.651 1.930 RESID 23 (T): CA 59.375 59.375 60.563 -1.188 RESID 23 (T): CB 71.708 71.708 69.525 2.183 RESID 23 (T): H 7.700 7.700 8.186 -0.486 RESID 24 (A): N 124.178 124.178 129.273 -5.095 RESID 24 (A): HA 4.243 4.243 4.399 -0.156 RESID 24 (A): C 173.562 173.562 174.232 -0.670 RESID 24 (A): CA 50.533 50.533 51.764 -1.232 RESID 24 (A): CB 21.856 21.856 20.569 1.287 RESID 24 (A): H 8.265 8.265 8.858 -0.593 RESID 25 (R): N 115.093 115.093 119.779 -4.686 RESID 25 (R): HA 5.222 5.222 4.447 0.775 RESID 25 (R): C 176.749 176.749 174.854 1.895 RESID 25 (R): CA 53.777 53.777 54.119 -0.342 RESID 25 (R): CB 33.601 33.601 32.369 1.232 RESID 25 (R): H 7.866 7.866 8.032 -0.166 RESID 26 (D): N 126.621 126.621 120.593 6.028 RESID 26 (D): HA 4.849 4.849 4.931 -0.082 RESID 26 (D): CA 52.625 52.625 53.248 -0.623 RESID 26 (D): CB 40.594 40.594 40.683 -0.089 RESID 26 (D): H 9.377 9.377 8.523 0.854 RESID 27 (P): HA 4.305 4.305 4.264 0.041 RESID 27 (P): C 176.323 176.323 176.582 -0.259 RESID 27 (P): CA 65.656 65.656 64.879 0.777 RESID 27 (P): CB 31.959 31.959 31.743 0.216 RESID 28 (E): N 115.086 115.086 118.467 -3.381 RESID 28 (E): HA 4.344 4.344 4.358 -0.014 RESID 28 (E): CA 55.671 55.671 55.348 0.323 RESID 28 (E): CB 30.313 30.313 27.914 2.399 RESID 28 (E): H 7.933 7.933 7.824 0.110 RESID 29 (G): N 108.180 108.180 107.085 1.095 RESID 29 (G): C 174.929 174.929 173.968 0.961 RESID 29 (G): CA 45.348 45.348 45.742 -0.394 RESID 29 (G): H 8.429 8.429 7.729 0.700 RESID 30 (K): N 124.331 124.331 120.195 4.136 RESID 30 (K): C 176.537 176.537 175.097 1.440 RESID 30 (K): CA 57.723 57.723 55.055 2.668 RESID 30 (K): CB 32.465 32.465 33.383 -0.918 RESID 30 (K): H 8.895 8.895 7.631 1.264 RESID 31 (I): N 125.574 125.574 126.943 -1.369 RESID 31 (I): HA 4.201 4.201 4.323 -0.122 RESID 31 (I): C 174.866 174.866 175.069 -0.203 RESID 31 (I): CA 61.221 61.221 59.642 1.579 RESID 31 (I): CB 39.168 39.168 39.120 0.049 RESID 31 (I): H 8.398 8.398 8.328 0.070 RESID 32 (Y): N 120.913 120.913 121.940 -1.027 RESID 32 (Y): HA 4.944 4.944 4.897 0.047 RESID 32 (Y): C 171.083 171.083 172.988 -1.905 RESID 32 (Y): CA 55.654 55.654 55.366 0.288 RESID 32 (Y): CB 39.566 39.566 39.794 -0.227 RESID 32 (Y): H 8.613 8.613 8.206 0.407 RESID 33 (Y): N 116.422 116.422 117.868 -1.446 RESID 33 (Y): HA 5.290 5.290 4.801 0.489 RESID 33 (Y): C 175.406 175.406 174.447 0.959 RESID 33 (Y): CA 56.476 56.476 56.666 -0.190 RESID 33 (Y): CB 41.891 41.891 40.388 1.504 RESID 33 (Y): H 8.644 8.644 9.200 -0.556 RESID 34 (Y): N 117.976 117.976 119.168 -1.192 RESID 34 (Y): HA 5.954 5.954 5.205 0.749 RESID 34 (Y): C 170.962 170.962 173.652 -2.690 RESID 34 (Y): CA 55.440 55.440 54.612 0.828 RESID 34 (Y): CB 43.569 43.569 40.162 3.407 RESID 34 (Y): H 9.266 9.266 8.961 0.305 RESID 35 (H): N 124.263 124.263 119.931 4.332 RESID 35 (H): HA 3.885 3.885 5.288 -1.403 RESID 35 (H): C 178.636 178.636 176.096 2.540 RESID 35 (H): CA 54.788 54.788 54.525 0.263 RESID 35 (H): CB 32.272 32.272 33.630 -1.358 RESID 35 (H): H 7.644 7.644 9.221 -1.577 RESID 36 (V): N 123.179 123.179 122.972 0.207 RESID 36 (V): HA 3.669 3.669 3.925 -0.256 RESID 36 (V): C 176.537 176.537 176.848 -0.311 RESID 36 (V): CA 64.572 64.572 65.307 -0.735 RESID 36 (V): CB 31.914 31.914 31.944 -0.030 RESID 36 (V): H 8.503 8.503 8.901 -0.398 RESID 37 (I): N 120.710 120.710 119.440 1.270 RESID 37 (I): HA 4.113 4.113 3.768 0.345 RESID 37 (I): C 178.177 178.177 177.766 0.411 RESID 37 (I): CA 62.557 62.557 64.463 -1.906 RESID 37 (I): CB 38.116 38.116 37.480 0.636 RESID 37 (I): H 8.845 8.845 8.360 0.485 RESID 38 (T): N 112.090 112.090 108.089 4.001 RESID 38 (T): HA 3.939 3.939 4.151 -0.211 RESID 38 (T): C 176.610 176.610 174.972 1.638 RESID 38 (T): CA 63.049 63.049 62.646 0.403 RESID 38 (T): CB 69.301 69.301 69.319 -0.018 RESID 38 (T): H 8.889 8.889 7.979 0.910 RESID 39 (R): N 113.685 113.685 118.449 -4.764 RESID 39 (R): HA 3.932 3.932 4.060 -0.128 RESID 39 (R): C 174.683 174.683 174.186 0.497 RESID 39 (R): CA 56.784 56.784 57.355 -0.571 RESID 39 (R): CB 25.977 25.977 27.776 -1.799 RESID 39 (R): H 8.059 8.059 7.788 0.271 RESID 40 (Q): N 118.874 118.874 116.529 2.345 RESID 40 (Q): HA 4.235 4.235 5.420 -1.185 RESID 40 (Q): C 174.846 174.846 175.050 -0.204 RESID 40 (Q): CA 56.092 56.092 54.330 1.762 RESID 40 (Q): CB 29.485 29.485 33.759 -4.274 RESID 40 (Q): H 7.689 7.689 8.291 -0.602 RESID 41 (T): N 110.442 110.442 116.053 -5.611 RESID 41 (T): HA 5.789 5.789 5.204 0.585 RESID 41 (T): C 174.892 174.892 173.097 1.795 RESID 41 (T): CA 59.109 59.109 60.157 -1.048 RESID 41 (T): CB 73.064 73.064 69.561 3.503 RESID 41 (T): H 8.149 8.149 8.294 -0.145 RESID 42 (Q): N 113.851 113.851 126.290 -12.439 RESID 42 (Q): HA 4.309 4.309 4.845 -0.536 RESID 42 (Q): C 174.849 174.849 175.971 -1.122 RESID 42 (Q): CA 55.340 55.340 54.536 0.804 RESID 42 (Q): CB 32.221 32.221 31.167 1.054 RESID 42 (Q): H 9.092 9.092 9.292 -0.200 RESID 43 (W): N 120.309 120.309 123.204 -2.895 RESID 43 (W): C 176.109 176.109 175.487 0.622 RESID 43 (W): CA 59.210 59.210 58.518 0.692 RESID 43 (W): CB 31.257 31.257 29.199 2.058 RESID 43 (W): H 8.988 8.988 8.786 0.202 RESID 44 (D): N 116.214 116.214 120.288 -4.074 RESID 44 (D): HA 5.048 5.048 4.492 0.556 RESID 44 (D): CA 51.638 51.638 54.502 -2.864 RESID 44 (D): CB 40.185 40.185 39.433 0.752 RESID 44 (D): H 7.806 7.806 7.329 0.477 RESID 46 (P): HA 3.744 3.744 3.510 0.234 RESID 46 (P): C 175.368 175.368 176.625 -1.257 RESID 46 (P): CA 61.186 61.186 61.288 -0.102 RESID 46 (P): CB 30.471 30.471 32.756 -2.285 RESID 47 (T): N 112.549 112.549 116.148 -3.599 RESID 47 (T): HA 4.140 4.140 4.245 -0.105 RESID 47 (T): C 174.132 174.132 174.154 -0.022 RESID 47 (T): CA 60.809 60.809 64.015 -3.206 RESID 47 (T): CB 70.206 70.206 67.713 2.493 RESID 47 (T): H 7.706 7.706 8.121 -0.415 RESID 48 (W): N 123.411 123.411 128.086 -4.675 RESID 48 (W): HA 4.340 4.340 4.510 -0.170 RESID 48 (W): C 175.852 175.852 175.730 0.122 RESID 48 (W): CA 57.750 57.750 58.652 -0.902 RESID 48 (W): CB 29.261 29.261 30.590 -1.329 RESID 48 (W): H 8.432 8.432 8.453 -0.021 RESID 49 (E): N 123.053 123.053 116.585 6.468 RESID 49 (E): HA 4.157 4.157 4.683 -0.526 RESID 49 (E): C 175.724 175.724 174.421 1.303 RESID 49 (E): CA 56.016 56.016 55.401 0.615 RESID 49 (E): CB 30.509 30.509 33.762 -3.253 RESID 49 (E): H 8.246 8.246 7.689 0.557 RESID 50 (S): N 118.135 118.135 117.139 0.996 RESID 50 (S): HA 4.436 4.436 4.843 -0.407 RESID 50 (S): CA 56.119 56.119 55.947 0.172 RESID 50 (S): CB 63.309 63.309 63.964 -0.655 RESID 50 (S): H 8.228 8.228 8.305 -0.077 RESID 51 (P): HA 4.299 4.299 4.541 -0.242 RESID 51 (P): C 177.365 177.365 178.174 -0.809 RESID 51 (P): CA 63.458 63.458 62.268 1.190 RESID 51 (P): CB 32.004 32.004 32.188 -0.184 RESID 52 (G): N 109.163 109.163 106.938 2.225 RESID 52 (G): C 173.865 173.865 175.488 -1.623 RESID 52 (G): CA 45.040 45.040 46.508 -1.468 RESID 52 (G): H 8.309 8.309 8.414 -0.105 RESID 53 (D): N 120.553 120.553 119.628 0.925 RESID 53 (D): HA 4.507 4.507 4.488 0.019 RESID 53 (D): C 176.049 176.049 177.603 -1.554 RESID 53 (D): CA 54.385 54.385 55.926 -1.542 RESID 53 (D): CB 41.202 41.202 40.544 0.658 RESID 53 (D): H 8.175 8.175 7.976 0.199 RESID 54 (D): N 119.209 119.209 117.914 1.295 RESID 54 (D): HA 4.483 4.483 4.415 0.068 RESID 54 (D): C 175.804 175.804 176.850 -1.046 RESID 54 (D): CA 54.197 54.197 55.208 -1.011 RESID 54 (D): CB 40.934 40.934 41.122 -0.188 RESID 54 (D): H 8.287 8.287 8.246 0.041 RESID 55 (A): N 124.837 124.837 122.274 2.563 RESID 55 (A): HA 4.186 4.186 3.833 0.353 RESID 55 (A): C 176.839 176.839 176.567 0.272 RESID 55 (A): CA 52.271 52.271 54.030 -1.759 RESID 55 (A): CB 19.294 19.294 17.541 1.754 RESID 55 (A): H 8.119 8.119 7.817 0.302 N HA C CA CB H RESID 3 (D): 4.121 -0.013 0.058 -0.663 -0.277 0.705 RESID 4 (L): 4.664 -0.243 ----- 1.403 -3.568 0.959 RESID 7 (P): ----- -0.095 -1.373 -1.509 -0.817 ----- RESID 8 (S): -0.588 -0.726 ----- 1.674 -1.782 -0.478 RESID 14 (T): ----- ----- -0.047 ----- ----- ----- RESID 15 (I): 5.205 0.187 -1.183 -0.242 0.225 0.758 RESID 16 (V): 3.638 0.063 0.539 -0.735 -0.113 0.192 RESID 17 (L): 6.237 -0.211 ----- 1.680 -0.627 0.285 RESID 19 (P): ----- -0.195 -0.769 -0.830 0.152 ----- RESID 20 (N): -3.026 -0.599 -3.172 -0.126 -1.655 0.082 RESID 21 (W): -4.308 0.285 1.114 0.656 -0.757 -0.183 RESID 22 (K): 4.682 -0.231 -0.630 0.753 2.004 1.783 RESID 23 (T): -5.561 0.477 1.930 -1.188 2.183 -0.486 RESID 24 (A): -5.095 -0.156 -0.670 -1.232 1.287 -0.593 RESID 25 (R): -4.686 0.775 1.895 -0.342 1.232 -0.166 RESID 26 (D): 6.028 -0.082 ----- -0.623 -0.089 0.854 RESID 27 (P): ----- 0.041 -0.259 0.777 0.216 ----- RESID 28 (E): -3.381 -0.014 ----- 0.323 2.399 0.110 RESID 29 (G): 1.095 ----- 0.961 -0.394 ----- 0.700 RESID 30 (K): 4.136 ----- 1.440 2.668 -0.918 1.264 RESID 31 (I): -1.369 -0.122 -0.203 1.579 0.049 0.070 RESID 32 (Y): -1.027 0.047 -1.905 0.288 -0.227 0.407 RESID 33 (Y): -1.446 0.489 0.959 -0.190 1.504 -0.556 RESID 34 (Y): -1.192 0.749 -2.690 0.828 3.407 0.305 RESID 35 (H): 4.332 -1.403 2.540 0.263 -1.358 -1.577 RESID 36 (V): 0.207 -0.256 -0.311 -0.735 -0.030 -0.398 RESID 37 (I): 1.270 0.345 0.411 -1.906 0.636 0.485 RESID 38 (T): 4.001 -0.211 1.638 0.403 -0.018 0.910 RESID 39 (R): -4.764 -0.128 0.497 -0.571 -1.799 0.271 RESID 40 (Q): 2.345 -1.185 -0.204 1.762 -4.274 -0.602 RESID 41 (T): -5.611 0.585 1.795 -1.048 3.503 -0.145 RESID 42 (Q): -12.439 -0.536 -1.122 0.804 1.054 -0.200 RESID 43 (W): -2.895 ----- 0.622 0.692 2.058 0.202 RESID 44 (D): -4.074 0.556 ----- -2.864 0.752 0.477 RESID 46 (P): ----- 0.234 -1.257 -0.102 -2.285 ----- RESID 47 (T): -3.599 -0.105 -0.022 -3.206 2.493 -0.415 RESID 48 (W): -4.675 -0.170 0.122 -0.902 -1.329 -0.021 RESID 49 (E): 6.468 -0.526 1.303 0.615 -3.253 0.557 RESID 50 (S): 0.996 -0.407 ----- 0.172 -0.655 -0.077 RESID 51 (P): ----- -0.242 -0.809 1.190 -0.184 ----- RESID 52 (G): 2.225 ----- -1.623 -1.468 ----- -0.105 RESID 53 (D): 0.925 0.019 -1.554 -1.542 0.658 0.199 RESID 54 (D): 1.295 0.068 -1.046 -1.011 -0.188 0.041 RESID 55 (A): 2.563 0.353 0.272 -1.759 1.754 0.302 DATA CS_STAT_INFO N RMS: 4.197 ppm Count: 39 Average Difference: 0.098 +/- 4.251 ppm DATA CS_STAT_INFO HA RMS: 0.451 ppm Count: 44 Average Difference: 0.024 +/- 0.456 ppm DATA CS_STAT_INFO C RMS: 1.294 ppm Count: 38 Average Difference: 0.089 +/- 1.308 ppm DATA CS_STAT_INFO CA RMS: 1.281 ppm Count: 44 Average Difference: 0.203 +/- 1.280 ppm DATA CS_STAT_INFO CB RMS: 1.711 ppm Count: 42 Average Difference: -0.044 +/- 1.731 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 39 Average Difference: -0.169 +/- 0.608 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.587 117.587 119.587 -2.000 RESID 2 (S): HA 4.412 4.412 4.329 0.083 RESID 2 (S): C 173.921 173.921 175.110 -1.189 RESID 2 (S): CA 58.253 58.253 60.874 -2.621 RESID 2 (S): CB 63.958 63.958 64.107 -0.149 RESID 2 (S): H 8.036 8.036 8.923 -0.887 RESID 3 (D): N 122.646 122.646 118.541 4.105 RESID 3 (D): HA 4.531 4.531 4.696 -0.165 RESID 3 (D): C 175.710 175.710 175.910 -0.200 RESID 3 (D): CA 54.099 54.099 54.683 -0.584 RESID 3 (D): CB 41.079 41.079 41.504 -0.425 RESID 3 (D): H 8.453 8.453 8.579 -0.126 RESID 4 (L): N 123.784 123.784 120.012 3.772 RESID 4 (L): HA 4.473 4.473 4.887 -0.414 RESID 4 (L): CA 52.953 52.953 51.700 1.253 RESID 4 (L): CB 41.653 41.653 45.173 -3.520 RESID 4 (L): H 8.178 8.178 7.717 0.461 RESID 7 (P): HA 4.448 4.448 4.458 -0.010 RESID 7 (P): C 174.930 174.930 176.135 -1.205 RESID 7 (P): CA 61.363 61.363 62.671 -1.308 RESID 7 (P): CB 32.014 32.014 32.996 -0.982 RESID 8 (S): N 116.891 116.891 117.101 -0.210 RESID 8 (S): HA 3.980 3.980 4.726 -0.746 RESID 8 (S): CA 57.703 57.703 56.924 0.779 RESID 8 (S): CB 62.241 62.241 63.466 -1.225 RESID 8 (S): H 8.281 8.281 8.235 0.046 RESID 14 (T): C 175.383 175.383 175.228 0.155 RESID 15 (I): N 126.726 126.726 122.080 4.646 RESID 15 (I): HA 4.075 4.075 3.984 0.091 RESID 15 (I): C 175.223 175.223 176.703 -1.480 RESID 15 (I): CA 60.716 60.716 61.268 -0.552 RESID 15 (I): CB 38.878 38.878 38.797 0.081 RESID 15 (I): H 8.344 8.344 7.734 0.610 RESID 16 (V): N 128.233 128.233 123.836 4.397 RESID 16 (V): HA 4.041 4.041 3.881 0.160 RESID 16 (V): C 175.413 175.413 174.590 0.823 RESID 16 (V): CA 61.884 61.884 62.352 -0.468 RESID 16 (V): CB 32.472 32.472 32.524 -0.052 RESID 16 (V): H 8.374 8.374 7.983 0.391 RESID 17 (L): N 128.084 128.084 121.922 6.162 RESID 17 (L): HA 4.482 4.482 4.642 -0.160 RESID 17 (L): CA 52.176 52.176 50.831 1.345 RESID 17 (L): CB 42.034 42.034 41.997 0.037 RESID 17 (L): H 8.488 8.488 8.137 0.351 RESID 19 (P): HA 4.110 4.110 4.232 -0.122 RESID 19 (P): C 176.801 176.801 176.856 -0.055 RESID 19 (P): CA 63.788 63.788 64.457 -0.669 RESID 19 (P): CB 31.976 31.976 31.923 0.053 RESID 20 (N): N 111.397 111.397 115.016 -3.619 RESID 20 (N): HA 3.898 3.898 4.467 -0.569 RESID 20 (N): C 172.167 172.167 175.320 -3.153 RESID 20 (N): CA 55.054 55.054 53.754 1.300 RESID 20 (N): CB 36.712 36.712 37.547 -0.835 RESID 20 (N): H 8.516 8.516 8.397 0.119 RESID 21 (W): N 117.522 117.522 119.448 -1.926 RESID 21 (W): HA 5.006 5.006 4.587 0.419 RESID 21 (W): C 175.534 175.534 175.431 0.103 RESID 21 (W): CA 57.056 57.056 56.462 0.594 RESID 21 (W): CB 31.558 31.558 29.925 1.633 RESID 21 (W): H 7.317 7.317 7.519 -0.202 RESID 22 (K): N 121.530 121.530 118.981 2.549 RESID 22 (K): HA 4.457 4.457 4.781 -0.324 RESID 22 (K): C 174.479 174.479 175.123 -0.644 RESID 22 (K): CA 54.265 54.265 53.586 0.679 RESID 22 (K): CB 37.342 37.342 36.226 1.116 RESID 22 (K): H 8.947 8.947 8.062 0.885 RESID 23 (T): N 108.162 108.162 113.800 -5.638 RESID 23 (T): HA 4.961 4.961 4.822 0.139 RESID 23 (T): C 175.581 175.581 173.242 2.339 RESID 23 (T): CA 59.375 59.375 60.307 -0.932 RESID 23 (T): CB 71.708 71.708 70.560 1.148 RESID 23 (T): H 7.700 7.700 8.375 -0.675 RESID 24 (A): N 124.178 124.178 126.527 -2.349 RESID 24 (A): HA 4.243 4.243 4.461 -0.218 RESID 24 (A): C 173.562 173.562 174.373 -0.811 RESID 24 (A): CA 50.533 50.533 52.130 -1.597 RESID 24 (A): CB 21.856 21.856 20.928 0.928 RESID 24 (A): H 8.265 8.265 8.760 -0.495 RESID 25 (R): N 115.093 115.093 118.558 -3.465 RESID 25 (R): HA 5.222 5.222 4.876 0.346 RESID 25 (R): C 176.749 176.749 175.201 1.548 RESID 25 (R): CA 53.777 53.777 54.264 -0.487 RESID 25 (R): CB 33.601 33.601 32.336 1.265 RESID 25 (R): H 7.866 7.866 8.258 -0.392 RESID 26 (D): N 126.621 126.621 120.508 6.113 RESID 26 (D): HA 4.849 4.849 5.048 -0.199 RESID 26 (D): CA 52.625 52.625 52.659 -0.034 RESID 26 (D): CB 40.594 40.594 41.563 -0.969 RESID 26 (D): H 9.377 9.377 8.807 0.570 RESID 27 (P): HA 4.305 4.305 4.287 0.018 RESID 27 (P): C 176.323 176.323 176.451 -0.128 RESID 27 (P): CA 65.656 65.656 64.586 1.070 RESID 27 (P): CB 31.959 31.959 31.677 0.282 RESID 28 (E): N 115.086 115.086 118.116 -3.030 RESID 28 (E): HA 4.344 4.344 4.318 0.026 RESID 28 (E): CA 55.671 55.671 55.569 0.102 RESID 28 (E): CB 30.313 30.313 27.875 2.438 RESID 28 (E): H 7.933 7.933 7.952 -0.019 RESID 29 (G): N 108.180 108.180 107.646 0.534 RESID 29 (G): C 174.929 174.929 173.951 0.978 RESID 29 (G): CA 45.348 45.348 45.813 -0.465 RESID 29 (G): H 8.429 8.429 7.681 0.748 RESID 30 (K): N 124.331 124.331 120.400 3.931 RESID 30 (K): C 176.537 176.537 175.038 1.499 RESID 30 (K): CA 57.723 57.723 55.703 2.020 RESID 30 (K): CB 32.465 32.465 33.233 -0.768 RESID 30 (K): H 8.895 8.895 7.618 1.277 RESID 31 (I): N 125.574 125.574 125.856 -0.282 RESID 31 (I): HA 4.201 4.201 4.321 -0.120 RESID 31 (I): C 174.866 174.866 174.861 0.005 RESID 31 (I): CA 61.221 61.221 59.288 1.933 RESID 31 (I): CB 39.168 39.168 38.869 0.299 RESID 31 (I): H 8.398 8.398 8.311 0.087 RESID 32 (Y): N 120.913 120.913 123.523 -2.610 RESID 32 (Y): HA 4.944 4.944 4.685 0.259 RESID 32 (Y): C 171.083 171.083 172.990 -1.907 RESID 32 (Y): CA 55.654 55.654 54.977 0.677 RESID 32 (Y): CB 39.566 39.566 40.373 -0.807 RESID 32 (Y): H 8.613 8.613 8.530 0.083 RESID 33 (Y): N 116.422 116.422 117.259 -0.837 RESID 33 (Y): HA 5.290 5.290 5.052 0.238 RESID 33 (Y): C 175.406 175.406 174.716 0.690 RESID 33 (Y): CA 56.476 56.476 56.293 0.183 RESID 33 (Y): CB 41.891 41.891 40.229 1.662 RESID 33 (Y): H 8.644 8.644 8.944 -0.300 RESID 34 (Y): N 117.976 117.976 120.879 -2.903 RESID 34 (Y): HA 5.954 5.954 5.264 0.690 RESID 34 (Y): C 170.962 170.962 174.341 -3.379 RESID 34 (Y): CA 55.440 55.440 55.392 0.048 RESID 34 (Y): CB 43.569 43.569 40.414 3.155 RESID 34 (Y): H 9.266 9.266 9.479 -0.213 RESID 35 (H): N 124.263 124.263 123.116 1.147 RESID 35 (H): HA 3.885 3.885 5.035 -1.150 RESID 35 (H): C 178.636 178.636 175.779 2.857 RESID 35 (H): CA 54.788 54.788 54.656 0.132 RESID 35 (H): CB 32.272 32.272 31.259 1.012 RESID 35 (H): H 7.644 7.644 8.916 -1.272 RESID 36 (V): N 123.179 123.179 124.949 -1.770 RESID 36 (V): HA 3.669 3.669 4.227 -0.558 RESID 36 (V): C 176.537 176.537 177.218 -0.681 RESID 36 (V): CA 64.572 64.572 64.523 0.049 RESID 36 (V): CB 31.914 31.914 31.966 -0.052 RESID 36 (V): H 8.503 8.503 8.263 0.240 RESID 37 (I): N 120.710 120.710 120.075 0.635 RESID 37 (I): HA 4.113 4.113 3.867 0.246 RESID 37 (I): C 178.177 178.177 178.137 0.040 RESID 37 (I): CA 62.557 62.557 64.285 -1.728 RESID 37 (I): CB 38.116 38.116 37.806 0.310 RESID 37 (I): H 8.845 8.845 7.789 1.056 RESID 38 (T): N 112.090 112.090 110.057 2.033 RESID 38 (T): HA 3.939 3.939 4.208 -0.269 RESID 38 (T): C 176.610 176.610 175.343 1.267 RESID 38 (T): CA 63.049 63.049 62.521 0.528 RESID 38 (T): CB 69.301 69.301 69.531 -0.230 RESID 38 (T): H 8.889 8.889 8.302 0.587 RESID 39 (R): N 113.685 113.685 116.890 -3.205 RESID 39 (R): HA 3.932 3.932 4.087 -0.155 RESID 39 (R): C 174.683 174.683 174.491 0.192 RESID 39 (R): CA 56.784 56.784 57.370 -0.585 RESID 39 (R): CB 25.977 25.977 27.316 -1.339 RESID 39 (R): H 8.059 8.059 8.067 -0.008 RESID 40 (Q): N 118.874 118.874 116.451 2.423 RESID 40 (Q): HA 4.235 4.235 5.621 -1.386 RESID 40 (Q): C 174.846 174.846 175.217 -0.371 RESID 40 (Q): CA 56.092 56.092 53.952 2.140 RESID 40 (Q): CB 29.485 29.485 33.675 -4.190 RESID 40 (Q): H 7.689 7.689 8.108 -0.419 RESID 41 (T): N 110.442 110.442 112.666 -2.224 RESID 41 (T): HA 5.789 5.789 4.918 0.871 RESID 41 (T): C 174.892 174.892 173.744 1.148 RESID 41 (T): CA 59.109 59.109 59.930 -0.821 RESID 41 (T): CB 73.064 73.064 70.294 2.770 RESID 41 (T): H 8.149 8.149 8.306 -0.157 RESID 42 (Q): N 113.851 113.851 123.100 -9.249 RESID 42 (Q): HA 4.309 4.309 4.395 -0.086 RESID 42 (Q): C 174.849 174.849 175.386 -0.537 RESID 42 (Q): CA 55.340 55.340 54.834 0.506 RESID 42 (Q): CB 32.221 32.221 31.014 1.207 RESID 42 (Q): H 9.092 9.092 8.963 0.129 RESID 43 (W): N 120.309 120.309 123.256 -2.947 RESID 43 (W): C 176.109 176.109 176.012 0.097 RESID 43 (W): CA 59.210 59.210 59.044 0.166 RESID 43 (W): CB 31.257 31.257 29.684 1.573 RESID 43 (W): H 8.988 8.988 7.956 1.032 RESID 44 (D): N 116.214 116.214 118.755 -2.541 RESID 44 (D): HA 5.048 5.048 4.845 0.203 RESID 44 (D): CA 51.638 51.638 54.846 -3.208 RESID 44 (D): CB 40.185 40.185 39.114 1.071 RESID 44 (D): H 7.806 7.806 7.482 0.324 RESID 46 (P): HA 3.744 3.744 4.445 -0.701 RESID 46 (P): C 175.368 175.368 176.206 -0.838 RESID 46 (P): CA 61.186 61.186 62.303 -1.117 RESID 46 (P): CB 30.471 30.471 32.710 -2.239 RESID 47 (T): N 112.549 112.549 113.444 -0.895 RESID 47 (T): HA 4.140 4.140 4.528 -0.388 RESID 47 (T): C 174.132 174.132 174.847 -0.715 RESID 47 (T): CA 60.809 60.809 60.843 -0.034 RESID 47 (T): CB 70.206 70.206 69.836 0.370 RESID 47 (T): H 7.706 7.706 8.192 -0.486 RESID 48 (W): N 123.411 123.411 128.483 -5.072 RESID 48 (W): HA 4.340 4.340 4.679 -0.339 RESID 48 (W): C 175.852 175.852 175.716 0.136 RESID 48 (W): CA 57.750 57.750 57.525 0.225 RESID 48 (W): CB 29.261 29.261 30.547 -1.286 RESID 48 (W): H 8.432 8.432 8.568 -0.136 RESID 49 (E): N 123.053 123.053 118.137 4.916 RESID 49 (E): HA 4.157 4.157 4.566 -0.409 RESID 49 (E): C 175.724 175.724 174.283 1.441 RESID 49 (E): CA 56.016 56.016 55.713 0.303 RESID 49 (E): CB 30.509 30.509 33.565 -3.056 RESID 49 (E): H 8.246 8.246 7.667 0.579 RESID 50 (S): N 118.135 118.135 115.964 2.171 RESID 50 (S): HA 4.436 4.436 4.822 -0.386 RESID 50 (S): CA 56.119 56.119 55.920 0.199 RESID 50 (S): CB 63.309 63.309 64.341 -1.032 RESID 50 (S): H 8.228 8.228 8.433 -0.205 RESID 51 (P): HA 4.299 4.299 4.331 -0.032 RESID 51 (P): C 177.365 177.365 178.715 -1.350 RESID 51 (P): CA 63.458 63.458 63.688 -0.230 RESID 51 (P): CB 32.004 32.004 31.896 0.108 RESID 52 (G): N 109.163 109.163 105.408 3.755 RESID 52 (G): C 173.865 173.865 176.145 -2.280 RESID 52 (G): CA 45.040 45.040 46.414 -1.374 RESID 52 (G): H 8.309 8.309 8.353 -0.044 RESID 53 (D): N 120.553 120.553 120.323 0.230 RESID 53 (D): HA 4.507 4.507 4.396 0.111 RESID 53 (D): C 176.049 176.049 177.127 -1.078 RESID 53 (D): CA 54.385 54.385 56.844 -2.459 RESID 53 (D): CB 41.202 41.202 40.971 0.231 RESID 53 (D): H 8.175 8.175 8.353 -0.178 RESID 54 (D): N 119.209 119.209 118.307 0.902 RESID 54 (D): HA 4.483 4.483 4.482 0.001 RESID 54 (D): C 175.804 175.804 177.268 -1.464 RESID 54 (D): CA 54.197 54.197 54.951 -0.754 RESID 54 (D): CB 40.934 40.934 41.037 -0.103 RESID 54 (D): H 8.287 8.287 7.921 0.366 RESID 55 (A): N 124.837 124.837 121.791 3.046 RESID 55 (A): HA 4.186 4.186 4.169 0.017 RESID 55 (A): C 176.839 176.839 177.509 -0.670 RESID 55 (A): CA 52.271 52.271 52.900 -0.629 RESID 55 (A): CB 19.294 19.294 19.332 -0.038 RESID 55 (A): H 8.119 8.119 7.478 0.641 N HA C CA CB H RESID 3 (D): 4.105 -0.165 -0.200 -0.584 -0.425 -0.126 RESID 4 (L): 3.772 -0.414 ----- 1.253 -3.520 0.461 RESID 7 (P): ----- -0.010 -1.205 -1.308 -0.982 ----- RESID 8 (S): -0.210 -0.746 ----- 0.779 -1.225 0.046 RESID 14 (T): ----- ----- 0.155 ----- ----- ----- RESID 15 (I): 4.646 0.091 -1.480 -0.552 0.081 0.610 RESID 16 (V): 4.397 0.160 0.823 -0.468 -0.052 0.391 RESID 17 (L): 6.162 -0.160 ----- 1.345 0.037 0.351 RESID 19 (P): ----- -0.122 -0.055 -0.669 0.053 ----- RESID 20 (N): -3.619 -0.569 -3.153 1.300 -0.835 0.119 RESID 21 (W): -1.926 0.419 0.103 0.594 1.633 -0.202 RESID 22 (K): 2.549 -0.324 -0.644 0.679 1.116 0.885 RESID 23 (T): -5.638 0.139 2.339 -0.932 1.148 -0.675 RESID 24 (A): -2.349 -0.218 -0.811 -1.597 0.928 -0.495 RESID 25 (R): -3.465 0.346 1.548 -0.487 1.265 -0.392 RESID 26 (D): 6.113 -0.199 ----- -0.034 -0.969 0.570 RESID 27 (P): ----- 0.018 -0.128 1.070 0.282 ----- RESID 28 (E): -3.030 0.026 ----- 0.102 2.438 -0.019 RESID 29 (G): 0.534 ----- 0.978 -0.465 ----- 0.748 RESID 30 (K): 3.931 ----- 1.499 2.020 -0.768 1.277 RESID 31 (I): -0.282 -0.120 0.005 1.933 0.299 0.087 RESID 32 (Y): -2.610 0.259 -1.907 0.677 -0.807 0.083 RESID 33 (Y): -0.837 0.238 0.690 0.183 1.662 -0.300 RESID 34 (Y): -2.903 0.690 -3.379 0.048 3.155 -0.213 RESID 35 (H): 1.147 -1.150 2.857 0.132 1.012 -1.272 RESID 36 (V): -1.770 -0.558 -0.681 0.049 -0.052 0.240 RESID 37 (I): 0.635 0.246 0.040 -1.728 0.310 1.056 RESID 38 (T): 2.033 -0.269 1.267 0.528 -0.230 0.587 RESID 39 (R): -3.205 -0.155 0.192 -0.585 -1.339 -0.008 RESID 40 (Q): 2.423 -1.386 -0.371 2.140 -4.190 -0.419 RESID 41 (T): -2.224 0.871 1.148 -0.821 2.770 -0.157 RESID 42 (Q): -9.249 -0.086 -0.537 0.506 1.207 0.129 RESID 43 (W): -2.947 ----- 0.097 0.166 1.573 1.032 RESID 44 (D): -2.541 0.203 ----- -3.208 1.071 0.324 RESID 46 (P): ----- -0.701 -0.838 -1.117 -2.239 ----- RESID 47 (T): -0.895 -0.388 -0.715 -0.034 0.370 -0.486 RESID 48 (W): -5.072 -0.339 0.136 0.225 -1.286 -0.136 RESID 49 (E): 4.916 -0.409 1.441 0.303 -3.056 0.579 RESID 50 (S): 2.171 -0.386 ----- 0.199 -1.032 -0.205 RESID 51 (P): ----- -0.032 -1.350 -0.230 0.108 ----- RESID 52 (G): 3.755 ----- -2.280 -1.374 ----- -0.044 RESID 53 (D): 0.230 0.111 -1.078 -2.459 0.231 -0.178 RESID 54 (D): 0.902 0.001 -1.464 -0.754 -0.103 0.366 RESID 55 (A): 3.046 0.017 -0.670 -0.629 -0.038 0.641 DATA CS_STAT_INFO N RMS: 3.491 ppm Count: 39 Average Difference: -0.018 +/- 3.537 ppm DATA CS_STAT_INFO HA RMS: 0.438 ppm Count: 44 Average Difference: 0.091 +/- 0.434 ppm DATA CS_STAT_INFO C RMS: 1.353 ppm Count: 38 Average Difference: 0.232 +/- 1.351 ppm DATA CS_STAT_INFO CA RMS: 1.163 ppm Count: 44 Average Difference: 0.146 +/- 1.168 ppm DATA CS_STAT_INFO CB RMS: 1.504 ppm Count: 42 Average Difference: 0.013 +/- 1.522 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 39 Average Difference: -0.112 +/- 0.544 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.587 117.587 116.167 1.420 RESID 2 (S): HA 4.412 4.412 4.096 0.316 RESID 2 (S): C 173.921 173.921 174.160 -0.239 RESID 2 (S): CA 58.253 58.253 59.505 -1.252 RESID 2 (S): CB 63.958 63.958 63.349 0.609 RESID 2 (S): H 8.036 8.036 7.145 0.891 RESID 3 (D): N 122.646 122.646 119.906 2.740 RESID 3 (D): HA 4.531 4.531 4.542 -0.011 RESID 3 (D): C 175.710 175.710 175.672 0.038 RESID 3 (D): CA 54.099 54.099 54.989 -0.890 RESID 3 (D): CB 41.079 41.079 41.626 -0.547 RESID 3 (D): H 8.453 8.453 7.811 0.642 RESID 4 (L): N 123.784 123.784 119.524 4.260 RESID 4 (L): HA 4.473 4.473 4.774 -0.301 RESID 4 (L): CA 52.953 52.953 51.815 1.138 RESID 4 (L): CB 41.653 41.653 44.517 -2.864 RESID 4 (L): H 8.178 8.178 7.327 0.851 RESID 7 (P): HA 4.448 4.448 4.639 -0.191 RESID 7 (P): C 174.930 174.930 175.960 -1.030 RESID 7 (P): CA 61.363 61.363 62.598 -1.235 RESID 7 (P): CB 32.014 32.014 32.547 -0.533 RESID 8 (S): N 116.891 116.891 117.488 -0.597 RESID 8 (S): HA 3.980 3.980 4.998 -1.018 RESID 8 (S): CA 57.703 57.703 56.033 1.669 RESID 8 (S): CB 62.241 62.241 63.014 -0.773 RESID 8 (S): H 8.281 8.281 8.466 -0.185 RESID 14 (T): C 175.383 175.383 174.917 0.466 RESID 15 (I): N 126.726 126.726 121.881 4.845 RESID 15 (I): HA 4.075 4.075 3.926 0.149 RESID 15 (I): C 175.223 175.223 175.770 -0.547 RESID 15 (I): CA 60.716 60.716 61.360 -0.644 RESID 15 (I): CB 38.878 38.878 38.528 0.350 RESID 15 (I): H 8.344 8.344 7.557 0.787 RESID 16 (V): N 128.233 128.233 127.329 0.904 RESID 16 (V): HA 4.041 4.041 4.125 -0.084 RESID 16 (V): C 175.413 175.413 174.607 0.806 RESID 16 (V): CA 61.884 61.884 62.689 -0.805 RESID 16 (V): CB 32.472 32.472 32.885 -0.413 RESID 16 (V): H 8.374 8.374 8.114 0.260 RESID 17 (L): N 128.084 128.084 122.703 5.381 RESID 17 (L): HA 4.482 4.482 4.471 0.011 RESID 17 (L): CA 52.176 52.176 50.851 1.325 RESID 17 (L): CB 42.034 42.034 43.648 -1.614 RESID 17 (L): H 8.488 8.488 8.240 0.248 RESID 19 (P): HA 4.110 4.110 4.096 0.014 RESID 19 (P): C 176.801 176.801 176.800 0.001 RESID 19 (P): CA 63.788 63.788 64.039 -0.251 RESID 19 (P): CB 31.976 31.976 31.566 0.410 RESID 20 (N): N 111.397 111.397 115.011 -3.614 RESID 20 (N): HA 3.898 3.898 4.483 -0.585 RESID 20 (N): C 172.167 172.167 175.525 -3.358 RESID 20 (N): CA 55.054 55.054 54.644 0.410 RESID 20 (N): CB 36.712 36.712 38.121 -1.409 RESID 20 (N): H 8.516 8.516 8.015 0.501 RESID 21 (W): N 117.522 117.522 122.069 -4.547 RESID 21 (W): HA 5.006 5.006 4.568 0.438 RESID 21 (W): C 175.534 175.534 174.122 1.412 RESID 21 (W): CA 57.056 57.056 56.438 0.618 RESID 21 (W): CB 31.558 31.558 32.226 -0.668 RESID 21 (W): H 7.317 7.317 7.393 -0.076 RESID 22 (K): N 121.530 121.530 116.901 4.629 RESID 22 (K): HA 4.457 4.457 4.720 -0.263 RESID 22 (K): C 174.479 174.479 175.385 -0.906 RESID 22 (K): CA 54.265 54.265 53.512 0.753 RESID 22 (K): CB 37.342 37.342 35.290 2.052 RESID 22 (K): H 8.947 8.947 7.023 1.924 RESID 23 (T): N 108.162 108.162 113.970 -5.808 RESID 23 (T): HA 4.961 4.961 4.686 0.275 RESID 23 (T): C 175.581 175.581 173.836 1.745 RESID 23 (T): CA 59.375 59.375 60.313 -0.938 RESID 23 (T): CB 71.708 71.708 68.993 2.715 RESID 23 (T): H 7.700 7.700 7.933 -0.233 RESID 24 (A): N 124.178 124.178 128.674 -4.496 RESID 24 (A): HA 4.243 4.243 4.353 -0.110 RESID 24 (A): C 173.562 173.562 174.016 -0.454 RESID 24 (A): CA 50.533 50.533 51.693 -1.160 RESID 24 (A): CB 21.856 21.856 20.641 1.215 RESID 24 (A): H 8.265 8.265 8.960 -0.695 RESID 25 (R): N 115.093 115.093 120.272 -5.179 RESID 25 (R): HA 5.222 5.222 4.697 0.525 RESID 25 (R): C 176.749 176.749 174.494 2.255 RESID 25 (R): CA 53.777 53.777 54.698 -0.921 RESID 25 (R): CB 33.601 33.601 33.138 0.463 RESID 25 (R): H 7.866 7.866 8.134 -0.268 RESID 26 (D): N 126.621 126.621 124.304 2.317 RESID 26 (D): HA 4.849 4.849 4.975 -0.126 RESID 26 (D): CA 52.625 52.625 51.721 0.904 RESID 26 (D): CB 40.594 40.594 40.805 -0.211 RESID 26 (D): H 9.377 9.377 9.003 0.374 RESID 27 (P): HA 4.305 4.305 4.244 0.061 RESID 27 (P): C 176.323 176.323 176.746 -0.423 RESID 27 (P): CA 65.656 65.656 64.705 0.951 RESID 27 (P): CB 31.959 31.959 31.770 0.189 RESID 28 (E): N 115.086 115.086 116.967 -1.881 RESID 28 (E): HA 4.344 4.344 4.385 -0.041 RESID 28 (E): CA 55.671 55.671 55.182 0.489 RESID 28 (E): CB 30.313 30.313 28.381 1.932 RESID 28 (E): H 7.933 7.933 7.824 0.109 RESID 29 (G): N 108.180 108.180 107.994 0.186 RESID 29 (G): C 174.929 174.929 174.223 0.706 RESID 29 (G): CA 45.348 45.348 46.143 -0.795 RESID 29 (G): H 8.429 8.429 7.835 0.594 RESID 30 (K): N 124.331 124.331 120.826 3.505 RESID 30 (K): C 176.537 176.537 174.878 1.659 RESID 30 (K): CA 57.723 57.723 54.266 3.458 RESID 30 (K): CB 32.465 32.465 34.013 -1.548 RESID 30 (K): H 8.895 8.895 8.164 0.731 RESID 31 (I): N 125.574 125.574 125.339 0.235 RESID 31 (I): HA 4.201 4.201 4.318 -0.117 RESID 31 (I): C 174.866 174.866 175.189 -0.323 RESID 31 (I): CA 61.221 61.221 59.113 2.108 RESID 31 (I): CB 39.168 39.168 36.588 2.580 RESID 31 (I): H 8.398 8.398 7.926 0.472 RESID 32 (Y): N 120.913 120.913 122.350 -1.437 RESID 32 (Y): HA 4.944 4.944 5.279 -0.335 RESID 32 (Y): C 171.083 171.083 173.327 -2.244 RESID 32 (Y): CA 55.654 55.654 55.657 -0.003 RESID 32 (Y): CB 39.566 39.566 40.561 -0.995 RESID 32 (Y): H 8.613 8.613 8.525 0.088 RESID 33 (Y): N 116.422 116.422 120.706 -4.284 RESID 33 (Y): HA 5.290 5.290 5.200 0.090 RESID 33 (Y): C 175.406 175.406 174.114 1.292 RESID 33 (Y): CA 56.476 56.476 56.797 -0.321 RESID 33 (Y): CB 41.891 41.891 41.607 0.284 RESID 33 (Y): H 8.644 8.644 8.528 0.116 RESID 34 (Y): N 117.976 117.976 122.766 -4.790 RESID 34 (Y): HA 5.954 5.954 5.176 0.778 RESID 34 (Y): C 170.962 170.962 173.787 -2.825 RESID 34 (Y): CA 55.440 55.440 54.205 1.235 RESID 34 (Y): CB 43.569 43.569 40.818 2.751 RESID 34 (Y): H 9.266 9.266 8.906 0.360 RESID 35 (H): N 124.263 124.263 120.472 3.791 RESID 35 (H): HA 3.885 3.885 5.225 -1.340 RESID 35 (H): C 178.636 178.636 175.956 2.680 RESID 35 (H): CA 54.788 54.788 54.780 0.008 RESID 35 (H): CB 32.272 32.272 33.221 -0.949 RESID 35 (H): H 7.644 7.644 9.028 -1.384 RESID 36 (V): N 123.179 123.179 123.498 -0.319 RESID 36 (V): HA 3.669 3.669 3.917 -0.248 RESID 36 (V): C 176.537 176.537 176.809 -0.272 RESID 36 (V): CA 64.572 64.572 64.681 -0.109 RESID 36 (V): CB 31.914 31.914 31.696 0.218 RESID 36 (V): H 8.503 8.503 8.918 -0.415 RESID 37 (I): N 120.710 120.710 119.096 1.614 RESID 37 (I): HA 4.113 4.113 3.800 0.313 RESID 37 (I): C 178.177 178.177 177.700 0.477 RESID 37 (I): CA 62.557 62.557 64.246 -1.689 RESID 37 (I): CB 38.116 38.116 37.458 0.658 RESID 37 (I): H 8.845 8.845 8.302 0.543 RESID 38 (T): N 112.090 112.090 110.485 1.605 RESID 38 (T): HA 3.939 3.939 4.146 -0.207 RESID 38 (T): C 176.610 176.610 174.974 1.636 RESID 38 (T): CA 63.049 63.049 63.232 -0.183 RESID 38 (T): CB 69.301 69.301 68.988 0.313 RESID 38 (T): H 8.889 8.889 8.300 0.589 RESID 39 (R): N 113.685 113.685 117.603 -3.918 RESID 39 (R): HA 3.932 3.932 4.171 -0.239 RESID 39 (R): C 174.683 174.683 174.712 -0.029 RESID 39 (R): CA 56.784 56.784 57.342 -0.557 RESID 39 (R): CB 25.977 25.977 26.938 -0.961 RESID 39 (R): H 8.059 8.059 7.759 0.300 RESID 40 (Q): N 118.874 118.874 117.491 1.383 RESID 40 (Q): HA 4.235 4.235 5.848 -1.613 RESID 40 (Q): C 174.846 174.846 175.671 -0.825 RESID 40 (Q): CA 56.092 56.092 53.986 2.106 RESID 40 (Q): CB 29.485 29.485 33.807 -4.322 RESID 40 (Q): H 7.689 7.689 8.417 -0.728 RESID 41 (T): N 110.442 110.442 116.650 -6.208 RESID 41 (T): HA 5.789 5.789 5.338 0.451 RESID 41 (T): C 174.892 174.892 172.687 2.205 RESID 41 (T): CA 59.109 59.109 60.705 -1.596 RESID 41 (T): CB 73.064 73.064 69.747 3.317 RESID 41 (T): H 8.149 8.149 8.324 -0.175 RESID 42 (Q): N 113.851 113.851 125.980 -12.129 RESID 42 (Q): HA 4.309 4.309 4.800 -0.491 RESID 42 (Q): C 174.849 174.849 174.911 -0.062 RESID 42 (Q): CA 55.340 55.340 54.898 0.442 RESID 42 (Q): CB 32.221 32.221 30.824 1.397 RESID 42 (Q): H 9.092 9.092 9.305 -0.213 RESID 43 (W): N 120.309 120.309 125.814 -5.505 RESID 43 (W): C 176.109 176.109 175.389 0.720 RESID 43 (W): CA 59.210 59.210 59.023 0.187 RESID 43 (W): CB 31.257 31.257 30.284 0.973 RESID 43 (W): H 8.988 8.988 8.840 0.148 RESID 44 (D): N 116.214 116.214 118.166 -1.952 RESID 44 (D): HA 5.048 5.048 4.619 0.429 RESID 44 (D): CA 51.638 51.638 54.702 -3.064 RESID 44 (D): CB 40.185 40.185 39.966 0.219 RESID 44 (D): H 7.806 7.806 8.111 -0.305 RESID 46 (P): HA 3.744 3.744 4.618 -0.874 RESID 46 (P): C 175.368 175.368 176.581 -1.213 RESID 46 (P): CA 61.186 61.186 62.387 -1.201 RESID 46 (P): CB 30.471 30.471 32.544 -2.073 RESID 47 (T): N 112.549 112.549 114.229 -1.680 RESID 47 (T): HA 4.140 4.140 4.542 -0.402 RESID 47 (T): C 174.132 174.132 174.550 -0.418 RESID 47 (T): CA 60.809 60.809 60.876 -0.067 RESID 47 (T): CB 70.206 70.206 69.307 0.899 RESID 47 (T): H 7.706 7.706 8.220 -0.514 RESID 48 (W): N 123.411 123.411 130.461 -7.050 RESID 48 (W): HA 4.340 4.340 4.643 -0.303 RESID 48 (W): C 175.852 175.852 175.370 0.482 RESID 48 (W): CA 57.750 57.750 58.331 -0.581 RESID 48 (W): CB 29.261 29.261 30.562 -1.301 RESID 48 (W): H 8.432 8.432 8.509 -0.077 RESID 49 (E): N 123.053 123.053 118.347 4.706 RESID 49 (E): HA 4.157 4.157 4.288 -0.131 RESID 49 (E): C 175.724 175.724 174.564 1.160 RESID 49 (E): CA 56.016 56.016 55.002 1.014 RESID 49 (E): CB 30.509 30.509 31.872 -1.363 RESID 49 (E): H 8.246 8.246 8.010 0.236 RESID 50 (S): N 118.135 118.135 116.542 1.593 RESID 50 (S): HA 4.436 4.436 4.811 -0.375 RESID 50 (S): CA 56.119 56.119 56.154 -0.035 RESID 50 (S): CB 63.309 63.309 63.713 -0.404 RESID 50 (S): H 8.228 8.228 8.328 -0.100 RESID 51 (P): HA 4.299 4.299 4.433 -0.134 RESID 51 (P): C 177.365 177.365 178.659 -1.294 RESID 51 (P): CA 63.458 63.458 63.578 -0.120 RESID 51 (P): CB 32.004 32.004 32.073 -0.069 RESID 52 (G): N 109.163 109.163 105.523 3.640 RESID 52 (G): C 173.865 173.865 175.317 -1.452 RESID 52 (G): CA 45.040 45.040 46.338 -1.298 RESID 52 (G): H 8.309 8.309 8.338 -0.029 RESID 53 (D): N 120.553 120.553 119.223 1.330 RESID 53 (D): HA 4.507 4.507 4.401 0.106 RESID 53 (D): C 176.049 176.049 176.994 -0.945 RESID 53 (D): CA 54.385 54.385 56.329 -1.944 RESID 53 (D): CB 41.202 41.202 40.978 0.224 RESID 53 (D): H 8.175 8.175 8.246 -0.071 RESID 54 (D): N 119.209 119.209 119.200 0.009 RESID 54 (D): HA 4.483 4.483 4.460 0.023 RESID 54 (D): C 175.804 175.804 176.701 -0.897 RESID 54 (D): CA 54.197 54.197 55.700 -1.503 RESID 54 (D): CB 40.934 40.934 41.273 -0.339 RESID 54 (D): H 8.287 8.287 7.597 0.690 RESID 55 (A): N 124.837 124.837 123.321 1.516 RESID 55 (A): HA 4.186 4.186 4.294 -0.108 RESID 55 (A): C 176.839 176.839 176.663 0.176 RESID 55 (A): CA 52.271 52.271 52.824 -0.553 RESID 55 (A): CB 19.294 19.294 18.192 1.102 RESID 55 (A): H 8.119 8.119 7.495 0.624 N HA C CA CB H RESID 3 (D): 2.740 -0.011 0.038 -0.890 -0.547 0.642 RESID 4 (L): 4.260 -0.301 ----- 1.138 -2.864 0.851 RESID 7 (P): ----- -0.191 -1.030 -1.235 -0.533 ----- RESID 8 (S): -0.597 -1.018 ----- 1.669 -0.773 -0.185 RESID 14 (T): ----- ----- 0.466 ----- ----- ----- RESID 15 (I): 4.845 0.149 -0.547 -0.644 0.350 0.787 RESID 16 (V): 0.904 -0.084 0.806 -0.805 -0.413 0.260 RESID 17 (L): 5.381 0.011 ----- 1.325 -1.614 0.248 RESID 19 (P): ----- 0.014 0.001 -0.251 0.410 ----- RESID 20 (N): -3.614 -0.585 -3.358 0.410 -1.409 0.501 RESID 21 (W): -4.547 0.438 1.412 0.618 -0.668 -0.076 RESID 22 (K): 4.629 -0.263 -0.906 0.753 2.052 1.924 RESID 23 (T): -5.808 0.275 1.745 -0.938 2.715 -0.233 RESID 24 (A): -4.496 -0.110 -0.454 -1.160 1.215 -0.695 RESID 25 (R): -5.179 0.525 2.255 -0.921 0.463 -0.268 RESID 26 (D): 2.317 -0.126 ----- 0.904 -0.211 0.374 RESID 27 (P): ----- 0.061 -0.423 0.951 0.189 ----- RESID 28 (E): -1.881 -0.041 ----- 0.489 1.932 0.109 RESID 29 (G): 0.186 ----- 0.706 -0.795 ----- 0.594 RESID 30 (K): 3.505 ----- 1.659 3.458 -1.548 0.731 RESID 31 (I): 0.235 -0.117 -0.323 2.108 2.580 0.472 RESID 32 (Y): -1.437 -0.335 -2.244 -0.003 -0.995 0.088 RESID 33 (Y): -4.284 0.090 1.292 -0.321 0.284 0.116 RESID 34 (Y): -4.790 0.778 -2.825 1.235 2.751 0.360 RESID 35 (H): 3.791 -1.340 2.680 0.008 -0.949 -1.384 RESID 36 (V): -0.319 -0.248 -0.272 -0.109 0.218 -0.415 RESID 37 (I): 1.614 0.313 0.477 -1.689 0.658 0.543 RESID 38 (T): 1.605 -0.207 1.636 -0.183 0.313 0.589 RESID 39 (R): -3.918 -0.239 -0.029 -0.557 -0.961 0.300 RESID 40 (Q): 1.383 -1.613 -0.825 2.106 -4.322 -0.728 RESID 41 (T): -6.208 0.451 2.205 -1.596 3.317 -0.175 RESID 42 (Q): -12.129 -0.491 -0.062 0.442 1.397 -0.213 RESID 43 (W): -5.505 ----- 0.720 0.187 0.973 0.148 RESID 44 (D): -1.952 0.429 ----- -3.064 0.219 -0.305 RESID 46 (P): ----- -0.874 -1.213 -1.201 -2.073 ----- RESID 47 (T): -1.680 -0.402 -0.418 -0.067 0.899 -0.514 RESID 48 (W): -7.050 -0.303 0.482 -0.581 -1.301 -0.077 RESID 49 (E): 4.706 -0.131 1.160 1.014 -1.363 0.236 RESID 50 (S): 1.593 -0.375 ----- -0.035 -0.404 -0.100 RESID 51 (P): ----- -0.134 -1.294 -0.120 -0.069 ----- RESID 52 (G): 3.640 ----- -1.452 -1.298 ----- -0.029 RESID 53 (D): 1.330 0.106 -0.945 -1.944 0.224 -0.071 RESID 54 (D): 0.009 0.023 -0.897 -1.503 -0.339 0.690 RESID 55 (A): 1.516 -0.108 0.176 -0.553 1.102 0.624 DATA CS_STAT_INFO N RMS: 4.029 ppm Count: 39 Average Difference: 0.610 +/- 4.035 ppm DATA CS_STAT_INFO HA RMS: 0.482 ppm Count: 44 Average Difference: 0.103 +/- 0.477 ppm DATA CS_STAT_INFO C RMS: 1.337 ppm Count: 38 Average Difference: -0.004 +/- 1.355 ppm DATA CS_STAT_INFO CA RMS: 1.228 ppm Count: 44 Average Difference: 0.111 +/- 1.237 ppm DATA CS_STAT_INFO CB RMS: 1.506 ppm Count: 42 Average Difference: -0.036 +/- 1.524 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 39 Average Difference: -0.169 +/- 0.569 ppm