For BMRB entry 25541: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 10 (T): N 114.351 114.351 115.027 -0.676 RESID 10 (T): HA 4.241 4.241 4.418 -0.177 RESID 10 (T): C 171.741 171.741 172.619 -0.878 RESID 10 (T): CA 62.002 62.002 62.445 -0.443 RESID 10 (T): CB 69.796 69.796 70.086 -0.290 RESID 10 (T): H 8.114 8.114 8.179 -0.065 RESID 11 (K): N 124.677 124.677 127.936 -3.259 RESID 11 (K): HA 4.164 4.164 4.401 -0.237 RESID 11 (K): C 172.964 172.964 174.877 -1.913 RESID 11 (K): CA 56.122 56.122 56.662 -0.540 RESID 11 (K): CB 32.819 32.819 33.701 -0.882 RESID 11 (K): H 8.436 8.436 8.438 -0.002 RESID 12 (K): N 123.337 123.337 122.485 0.852 RESID 12 (K): HA 4.093 4.093 4.300 -0.207 RESID 12 (K): C 173.147 173.147 175.122 -1.975 RESID 12 (K): CA 56.327 56.327 55.531 0.796 RESID 12 (K): CB 33.223 33.223 33.132 0.091 RESID 12 (K): H 8.239 8.239 7.873 0.366 RESID 13 (Y): N 119.233 119.233 117.402 1.831 RESID 13 (Y): HA 4.401 4.401 4.639 -0.238 RESID 13 (Y): C 172.016 172.016 174.333 -2.317 RESID 13 (Y): CA 57.325 57.325 56.902 0.423 RESID 13 (Y): CB 39.864 39.864 40.611 -0.747 RESID 13 (Y): H 8.274 8.274 8.075 0.199 RESID 14 (D): N 120.486 120.486 122.878 -2.392 RESID 14 (D): HA 4.677 4.677 4.960 -0.283 RESID 14 (D): C 173.276 173.276 176.299 -3.023 RESID 14 (D): CA 52.719 52.719 53.863 -1.144 RESID 14 (D): CB 40.205 40.205 40.837 -0.632 RESID 14 (D): H 8.603 8.603 8.708 -0.105 RESID 15 (L): N 126.405 126.405 127.338 -0.933 RESID 15 (L): HA 3.765 3.765 5.041 -1.276 RESID 15 (L): C 175.592 175.592 177.001 -1.409 RESID 15 (L): CA 53.255 53.255 54.145 -0.890 RESID 15 (L): CB 39.967 39.967 40.867 -0.900 RESID 15 (L): H 8.901 8.901 8.625 0.276 RESID 16 (S): N 116.540 116.540 115.807 0.733 RESID 16 (S): HA 4.100 4.100 4.214 -0.114 RESID 16 (S): C 173.247 173.247 174.664 -1.417 RESID 16 (S): CA 61.720 61.720 60.758 0.962 RESID 16 (S): CB 62.797 62.797 63.580 -0.783 RESID 16 (S): H 8.112 8.112 7.989 0.123 RESID 17 (K): N 118.008 118.008 120.365 -2.357 RESID 17 (K): HA 4.501 4.501 4.624 -0.123 RESID 17 (K): C 175.079 175.079 175.178 -0.099 RESID 17 (K): CA 55.267 55.267 56.095 -0.828 RESID 17 (K): CB 31.977 31.977 34.276 -2.299 RESID 17 (K): H 8.521 8.521 8.215 0.306 RESID 18 (W): N 122.041 122.041 122.576 -0.535 RESID 18 (W): HA 4.578 4.578 4.831 -0.253 RESID 18 (W): C 174.862 174.862 174.886 -0.024 RESID 18 (W): CA 58.371 58.371 57.094 1.277 RESID 18 (W): CB 28.544 28.544 32.394 -3.850 RESID 18 (W): H 7.853 7.853 8.572 -0.719 RESID 19 (K): N 123.185 123.185 121.419 1.766 RESID 19 (K): HA 4.535 4.535 4.758 -0.223 RESID 19 (K): C 175.094 175.094 176.886 -1.792 RESID 19 (K): CA 55.427 55.427 54.869 0.558 RESID 19 (K): CB 33.120 33.120 34.269 -1.149 RESID 19 (K): H 9.544 9.544 8.560 0.984 RESID 20 (Y): N 124.291 124.291 126.119 -1.828 RESID 20 (Y): HA 4.025 4.025 4.099 -0.074 RESID 20 (Y): C 174.531 174.531 177.259 -2.728 RESID 20 (Y): CA 63.149 63.149 62.999 0.150 RESID 20 (Y): CB 38.153 38.153 38.444 -0.291 RESID 20 (Y): H 9.266 9.266 9.228 0.038 RESID 21 (A): N 117.781 117.781 120.186 -2.405 RESID 21 (A): HA 3.873 3.873 4.184 -0.311 RESID 21 (A): C 176.314 176.314 179.598 -3.284 RESID 21 (A): CA 55.335 55.335 55.202 0.133 RESID 21 (A): CB 18.703 18.703 17.975 0.728 RESID 21 (A): H 8.986 8.986 8.516 0.470 RESID 22 (E): N 115.218 115.218 119.510 -4.292 RESID 22 (E): HA 4.119 4.119 4.163 -0.044 RESID 22 (E): C 177.380 177.380 179.179 -1.799 RESID 22 (E): CA 58.479 58.479 59.380 -0.901 RESID 22 (E): CB 29.870 29.870 29.132 0.738 RESID 22 (E): H 6.854 6.854 7.628 -0.774 RESID 23 (L): N 122.132 122.132 120.567 1.565 RESID 23 (L): HA 4.156 4.156 4.139 0.017 RESID 23 (L): C 174.830 174.830 179.894 -5.064 RESID 23 (L): CA 58.522 58.522 58.241 0.281 RESID 23 (L): CB 43.119 43.119 41.839 1.280 RESID 23 (L): H 7.909 7.909 8.959 -1.050 RESID 24 (R): N 118.051 118.051 119.024 -0.973 RESID 24 (R): HA 3.637 3.637 3.854 -0.217 RESID 24 (R): C 175.240 175.240 178.404 -3.164 RESID 24 (R): CA 58.976 58.976 58.729 0.247 RESID 24 (R): CB 29.862 29.862 29.767 0.095 RESID 24 (R): H 8.250 8.250 8.283 -0.033 RESID 25 (D): N 118.179 118.179 119.654 -1.475 RESID 25 (D): HA 4.385 4.385 4.480 -0.095 RESID 25 (D): C 176.554 176.554 178.277 -1.723 RESID 25 (D): CA 57.356 57.356 57.295 0.061 RESID 25 (D): CB 40.042 40.042 40.335 -0.293 RESID 25 (D): H 8.507 8.507 8.225 0.282 RESID 26 (T): N 118.299 118.299 116.917 1.382 RESID 26 (T): HA 3.891 3.891 4.029 -0.138 RESID 26 (T): C 173.365 173.365 176.725 -3.360 RESID 26 (T): CA 67.787 67.787 66.816 0.971 RESID 26 (T): CB 68.120 68.120 68.824 -0.704 RESID 26 (T): H 7.918 7.918 8.458 -0.540 RESID 27 (I): N 122.576 122.576 117.712 4.864 RESID 27 (I): HA 3.625 3.625 3.880 -0.255 RESID 27 (I): C 174.485 174.485 175.934 -1.449 RESID 27 (I): CA 64.711 64.711 63.481 1.230 RESID 27 (I): CB 37.527 37.527 37.741 -0.214 RESID 27 (I): H 8.159 8.159 7.331 0.828 RESID 28 (N): N 115.118 115.118 115.992 -0.874 RESID 28 (N): HA 4.615 4.615 4.791 -0.176 RESID 28 (N): C 173.902 173.902 175.292 -1.390 RESID 28 (N): CA 54.460 54.460 53.861 0.599 RESID 28 (N): CB 39.230 39.230 39.552 -0.322 RESID 28 (N): H 7.713 7.713 7.607 0.106 RESID 29 (T): N 107.730 107.730 109.638 -1.908 RESID 29 (T): HA 4.600 4.600 4.479 0.121 RESID 29 (T): C 172.290 172.290 174.805 -2.515 RESID 29 (T): CA 62.595 62.595 62.485 0.110 RESID 29 (T): CB 72.291 72.291 69.956 2.336 RESID 29 (T): H 7.587 7.587 7.765 -0.178 RESID 30 (S): N 117.784 117.784 117.699 0.085 RESID 30 (S): HA 4.296 4.296 4.573 -0.277 RESID 30 (S): C 172.473 172.473 173.088 -0.615 RESID 30 (S): CA 59.618 59.618 58.249 1.369 RESID 30 (S): CB 64.402 64.402 64.503 -0.101 RESID 30 (S): H 8.698 8.698 8.062 0.636 RESID 31 (C): N 121.196 121.196 119.415 1.781 RESID 31 (C): HA 4.787 4.787 4.608 0.179 RESID 31 (C): C 170.861 170.861 172.462 -1.601 RESID 31 (C): CA 57.372 57.372 58.952 -1.580 RESID 31 (C): CB 28.364 28.364 28.868 -0.504 RESID 31 (C): H 8.713 8.713 8.397 0.316 RESID 32 (D): N 124.610 124.610 126.398 -1.788 RESID 32 (D): HA 4.613 4.613 4.683 -0.070 RESID 32 (D): C 172.541 172.541 175.745 -3.204 RESID 32 (D): CA 53.185 53.185 54.075 -0.890 RESID 32 (D): CB 41.137 41.137 42.892 -1.755 RESID 32 (D): H 8.542 8.542 8.131 0.411 RESID 33 (I): N 125.134 125.134 121.358 3.776 RESID 33 (I): HA 3.686 3.686 4.105 -0.419 RESID 33 (I): C 175.743 175.743 176.277 -0.534 RESID 33 (I): CA 64.710 64.710 62.010 2.700 RESID 33 (I): CB 37.815 37.815 37.282 0.533 RESID 33 (I): H 8.459 8.459 8.547 -0.088 RESID 34 (E): N 121.097 121.097 120.147 0.950 RESID 34 (E): HA 4.131 4.131 4.346 -0.215 RESID 34 (E): C 176.406 176.406 178.195 -1.789 RESID 34 (E): CA 59.333 59.333 57.998 1.335 RESID 34 (E): CB 29.675 29.675 30.172 -0.497 RESID 34 (E): H 8.177 8.177 7.804 0.373 RESID 35 (L): N 124.890 124.890 120.587 4.303 RESID 35 (L): HA 3.611 3.611 3.705 -0.094 RESID 35 (L): C 176.399 176.399 178.787 -2.388 RESID 35 (L): CA 57.068 57.068 57.694 -0.626 RESID 35 (L): CB 40.910 40.910 41.673 -0.763 RESID 35 (L): H 7.831 7.831 7.623 0.208 RESID 36 (L): N 120.493 120.493 118.713 1.780 RESID 36 (L): HA 3.659 3.659 3.717 -0.058 RESID 36 (L): C 176.280 176.280 178.888 -2.608 RESID 36 (L): CA 58.615 58.615 58.080 0.535 RESID 36 (L): CB 42.469 42.469 40.935 1.534 RESID 36 (L): H 8.843 8.843 7.449 1.394 RESID 37 (A): N 119.956 119.956 120.484 -0.528 RESID 37 (A): HA 3.997 3.997 3.862 0.135 RESID 37 (A): C 177.606 177.606 179.049 -1.443 RESID 37 (A): CA 55.169 55.169 54.650 0.519 RESID 37 (A): CB 17.620 17.620 17.848 -0.228 RESID 37 (A): H 7.610 7.610 8.282 -0.672 RESID 38 (A): N 121.594 121.594 120.913 0.681 RESID 38 (A): HA 4.103 4.103 4.058 0.045 RESID 38 (A): C 178.452 178.452 178.856 -0.404 RESID 38 (A): CA 54.855 54.855 54.693 0.162 RESID 38 (A): CB 18.060 18.060 18.217 -0.157 RESID 38 (A): H 7.665 7.665 8.178 -0.513 RESID 39 (C): N 119.263 119.263 118.385 0.878 RESID 39 (C): HA 3.731 3.731 4.162 -0.431 RESID 39 (C): C 173.860 173.860 177.038 -3.178 RESID 39 (C): CA 63.823 63.823 61.917 1.906 RESID 39 (C): CB 27.225 27.225 27.515 -0.290 RESID 39 (C): H 8.766 8.766 8.587 0.179 RESID 40 (R): N 119.658 119.658 119.205 0.453 RESID 40 (R): HA 3.898 3.898 3.913 -0.015 RESID 40 (R): C 176.108 176.108 178.650 -2.542 RESID 40 (R): CA 60.482 60.482 59.896 0.586 RESID 40 (R): CB 29.864 29.864 29.766 0.098 RESID 40 (R): H 8.327 8.327 8.405 -0.078 RESID 41 (E): N 119.358 119.358 118.260 1.098 RESID 41 (E): HA 4.099 4.099 3.750 0.349 RESID 41 (E): C 171.786 171.786 178.850 -7.064 RESID 41 (E): CA 59.213 59.213 59.141 0.072 RESID 41 (E): CB 29.277 29.277 29.339 -0.062 RESID 41 (E): H 7.929 7.929 7.603 0.326 RESID 42 (E): N 121.281 121.281 118.285 2.996 RESID 42 (E): HA 4.223 4.223 4.108 0.115 RESID 42 (E): C 173.408 173.408 178.897 -5.489 RESID 42 (E): CA 58.319 58.319 58.268 0.051 RESID 42 (E): CB 28.215 28.215 29.280 -1.065 RESID 42 (E): H 7.945 7.945 7.580 0.365 RESID 43 (F): N 119.271 119.271 121.931 -2.660 RESID 43 (F): HA 4.077 4.077 4.084 -0.007 RESID 43 (F): C 175.299 175.299 177.341 -2.042 RESID 43 (F): CA 61.549 61.549 62.026 -0.477 RESID 43 (F): CB 39.134 39.134 39.282 -0.148 RESID 43 (F): H 8.624 8.624 8.615 0.009 RESID 44 (H): N 116.374 116.374 116.312 0.062 RESID 44 (H): HA 4.266 4.266 4.284 -0.018 RESID 44 (H): C 174.771 174.771 177.813 -3.042 RESID 44 (H): CA 59.343 59.343 58.849 0.493 RESID 44 (H): CB 29.488 29.488 29.750 -0.262 RESID 44 (H): H 7.976 7.976 8.294 -0.318 RESID 45 (R): N 120.170 120.170 118.528 1.642 RESID 45 (R): HA 3.946 3.946 4.132 -0.186 RESID 45 (R): C 176.310 176.310 178.365 -2.055 RESID 45 (R): CA 59.206 59.206 59.465 -0.259 RESID 45 (R): CB 30.388 30.388 29.994 0.394 RESID 45 (R): H 8.166 8.166 7.918 0.248 RESID 46 (R): N 116.229 116.229 117.979 -1.750 RESID 46 (R): HA 4.065 4.065 4.203 -0.138 RESID 46 (R): C 176.046 176.046 177.573 -1.527 RESID 46 (R): CA 57.691 57.691 58.052 -0.361 RESID 46 (R): CB 30.248 30.248 28.947 1.301 RESID 46 (R): H 7.764 7.764 7.304 0.460 RESID 47 (L): N 119.010 119.010 118.413 0.597 RESID 47 (L): HA 4.135 4.135 4.082 0.053 RESID 47 (L): CA 55.957 55.957 57.193 -1.236 RESID 47 (L): CB 42.024 42.024 41.503 0.521 RESID 47 (L): H 7.557 7.557 7.272 0.285 RESID 48 (K): N 119.277 119.277 118.708 0.569 RESID 48 (K): HA 4.075 4.075 4.343 -0.268 RESID 48 (K): C 176.354 176.354 177.545 -1.191 RESID 48 (K): CA 56.655 56.655 57.980 -1.325 RESID 48 (K): CB 32.410 32.410 33.477 -1.067 RESID 48 (K): H 7.662 7.662 7.604 0.058 RESID 49 (V): N 119.095 119.095 120.480 -1.385 RESID 49 (V): HA 3.972 3.972 4.013 -0.041 RESID 49 (V): C 174.195 174.195 174.147 0.048 RESID 49 (V): CA 62.214 62.214 62.349 -0.135 RESID 49 (V): CB 32.747 32.747 32.295 0.452 RESID 49 (V): H 7.688 7.688 8.263 -0.575 RESID 50 (Y): N 123.606 123.606 122.363 1.243 RESID 50 (Y): HA 4.482 4.482 4.729 -0.247 RESID 50 (Y): CA 57.855 57.855 55.332 2.523 RESID 50 (Y): CB 38.721 38.721 39.759 -1.038 RESID 50 (Y): H 8.164 8.164 7.705 0.459 N HA C CA CB H RESID 11 (K): -3.259 -0.237 -1.913 -0.540 -0.882 -0.002 RESID 12 (K): 0.852 -0.207 -1.975 0.796 0.091 0.366 RESID 13 (Y): 1.831 -0.238 -2.317 0.423 -0.747 0.199 RESID 14 (D): -2.392 -0.283 -3.023 -1.144 -0.632 -0.105 RESID 15 (L): -0.933 -1.276 -1.409 -0.890 -0.900 0.276 RESID 16 (S): 0.733 -0.114 -1.417 0.962 -0.783 0.123 RESID 17 (K): -2.357 -0.123 -0.099 -0.828 -2.299 0.306 RESID 18 (W): -0.535 -0.253 -0.024 1.277 -3.850 -0.719 RESID 19 (K): 1.766 -0.223 -1.792 0.558 -1.149 0.984 RESID 20 (Y): -1.828 -0.074 -2.728 0.150 -0.291 0.038 RESID 21 (A): -2.405 -0.311 -3.284 0.133 0.728 0.470 RESID 22 (E): -4.292 -0.044 -1.799 -0.901 0.738 -0.774 RESID 23 (L): 1.565 0.017 -5.064 0.281 1.280 -1.050 RESID 24 (R): -0.973 -0.217 -3.164 0.247 0.095 -0.033 RESID 25 (D): -1.475 -0.095 -1.723 0.061 -0.293 0.282 RESID 26 (T): 1.382 -0.138 -3.360 0.971 -0.704 -0.540 RESID 27 (I): 4.864 -0.255 -1.449 1.230 -0.214 0.828 RESID 28 (N): -0.874 -0.176 -1.390 0.599 -0.322 0.106 RESID 29 (T): -1.908 0.121 -2.515 0.110 2.336 -0.178 RESID 30 (S): 0.085 -0.277 -0.615 1.369 -0.101 0.636 RESID 31 (C): 1.781 0.179 -1.601 -1.580 -0.504 0.316 RESID 32 (D): -1.788 -0.070 -3.204 -0.890 -1.755 0.411 RESID 33 (I): 3.776 -0.419 -0.534 2.700 0.533 -0.088 RESID 34 (E): 0.950 -0.215 -1.789 1.335 -0.497 0.373 RESID 35 (L): 4.303 -0.094 -2.388 -0.626 -0.763 0.208 RESID 36 (L): 1.780 -0.058 -2.608 0.535 1.534 1.394 RESID 37 (A): -0.528 0.135 -1.443 0.519 -0.228 -0.672 RESID 38 (A): 0.681 0.045 -0.404 0.162 -0.157 -0.513 RESID 39 (C): 0.878 -0.431 -3.178 1.906 -0.290 0.179 RESID 40 (R): 0.453 -0.015 -2.542 0.586 0.098 -0.078 RESID 41 (E): 1.098 0.349 -7.064 0.072 -0.062 0.326 RESID 42 (E): 2.996 0.115 -5.489 0.051 -1.065 0.365 RESID 43 (F): -2.660 -0.007 -2.042 -0.477 -0.148 0.009 RESID 44 (H): 0.062 -0.018 -3.042 0.493 -0.262 -0.318 RESID 45 (R): 1.642 -0.186 -2.055 -0.259 0.394 0.248 RESID 46 (R): -1.750 -0.138 -1.527 -0.361 1.301 0.460 RESID 47 (L): 0.597 0.053 ----- -1.236 0.521 0.285 RESID 48 (K): 0.569 -0.268 -1.191 -1.325 -1.067 0.058 RESID 49 (V): -1.385 -0.041 0.048 -0.135 0.452 -0.575 RESID 50 (Y): 1.243 -0.247 ----- 2.523 -1.038 0.459 DATA CS_STAT_INFO N RMS: 2.015 ppm Count: 41 Average Difference: -0.094 +/- 2.038 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 41 Average Difference: 0.144 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 2.588 ppm Count: 39 Average Difference: 2.154 +/- 1.454 ppm DATA CS_STAT_INFO CA RMS: 0.991 ppm Count: 41 Average Difference: -0.205 +/- 0.982 ppm DATA CS_STAT_INFO CB RMS: 1.064 ppm Count: 41 Average Difference: 0.273 +/- 1.041 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 41 Average Difference: -0.097 +/- 0.482 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 10 (T): N 114.351 114.351 113.240 1.111 RESID 10 (T): HA 4.241 4.241 4.368 -0.127 RESID 10 (T): C 171.741 171.741 174.721 -2.980 RESID 10 (T): CA 62.002 62.002 62.099 -0.097 RESID 10 (T): CB 69.796 69.796 69.447 0.349 RESID 10 (T): H 8.114 8.114 8.436 -0.322 RESID 11 (K): N 124.677 124.677 124.646 0.031 RESID 11 (K): HA 4.164 4.164 3.894 0.270 RESID 11 (K): C 172.964 172.964 175.227 -2.263 RESID 11 (K): CA 56.122 56.122 56.707 -0.585 RESID 11 (K): CB 32.819 32.819 33.101 -0.282 RESID 11 (K): H 8.436 8.436 8.467 -0.031 RESID 12 (K): N 123.337 123.337 121.858 1.479 RESID 12 (K): HA 4.093 4.093 3.849 0.244 RESID 12 (K): C 173.147 173.147 175.209 -2.062 RESID 12 (K): CA 56.327 56.327 55.261 1.066 RESID 12 (K): CB 33.223 33.223 33.017 0.206 RESID 12 (K): H 8.239 8.239 7.865 0.374 RESID 13 (Y): N 119.233 119.233 118.100 1.133 RESID 13 (Y): HA 4.401 4.401 4.748 -0.347 RESID 13 (Y): C 172.016 172.016 175.217 -3.201 RESID 13 (Y): CA 57.325 57.325 57.387 -0.062 RESID 13 (Y): CB 39.864 39.864 40.050 -0.186 RESID 13 (Y): H 8.274 8.274 8.089 0.185 RESID 14 (D): N 120.486 120.486 123.179 -2.693 RESID 14 (D): HA 4.677 4.677 4.933 -0.256 RESID 14 (D): C 173.276 173.276 176.566 -3.290 RESID 14 (D): CA 52.719 52.719 54.013 -1.294 RESID 14 (D): CB 40.205 40.205 41.089 -0.884 RESID 14 (D): H 8.603 8.603 8.770 -0.167 RESID 15 (L): N 126.405 126.405 125.708 0.697 RESID 15 (L): HA 3.765 3.765 5.087 -1.322 RESID 15 (L): C 175.592 175.592 176.680 -1.088 RESID 15 (L): CA 53.255 53.255 54.369 -1.114 RESID 15 (L): CB 39.967 39.967 41.333 -1.366 RESID 15 (L): H 8.901 8.901 8.558 0.343 RESID 16 (S): N 116.540 116.540 116.176 0.364 RESID 16 (S): HA 4.100 4.100 4.259 -0.159 RESID 16 (S): C 173.247 173.247 174.754 -1.507 RESID 16 (S): CA 61.720 61.720 60.543 1.177 RESID 16 (S): CB 62.797 62.797 63.252 -0.455 RESID 16 (S): H 8.112 8.112 8.185 -0.073 RESID 17 (K): N 118.008 118.008 120.041 -2.033 RESID 17 (K): HA 4.501 4.501 4.663 -0.162 RESID 17 (K): C 175.079 175.079 175.144 -0.065 RESID 17 (K): CA 55.267 55.267 55.890 -0.623 RESID 17 (K): CB 31.977 31.977 33.865 -1.889 RESID 17 (K): H 8.521 8.521 8.313 0.208 RESID 18 (W): N 122.041 122.041 122.386 -0.345 RESID 18 (W): HA 4.578 4.578 4.749 -0.171 RESID 18 (W): C 174.862 174.862 174.801 0.061 RESID 18 (W): CA 58.371 58.371 57.069 1.302 RESID 18 (W): CB 28.544 28.544 31.984 -3.440 RESID 18 (W): H 7.853 7.853 8.442 -0.589 RESID 19 (K): N 123.185 123.185 121.258 1.927 RESID 19 (K): HA 4.535 4.535 4.674 -0.139 RESID 19 (K): C 175.094 175.094 177.234 -2.140 RESID 19 (K): CA 55.427 55.427 54.766 0.661 RESID 19 (K): CB 33.120 33.120 33.311 -0.191 RESID 19 (K): H 9.544 9.544 8.493 1.051 RESID 20 (Y): N 124.291 124.291 126.088 -1.797 RESID 20 (Y): HA 4.025 4.025 4.025 -0.000 RESID 20 (Y): C 174.531 174.531 177.104 -2.573 RESID 20 (Y): CA 63.149 63.149 62.654 0.495 RESID 20 (Y): CB 38.153 38.153 38.527 -0.374 RESID 20 (Y): H 9.266 9.266 9.259 0.007 RESID 21 (A): N 117.781 117.781 121.428 -3.647 RESID 21 (A): HA 3.873 3.873 4.333 -0.460 RESID 21 (A): C 176.314 176.314 179.511 -3.197 RESID 21 (A): CA 55.335 55.335 54.970 0.365 RESID 21 (A): CB 18.703 18.703 17.909 0.794 RESID 21 (A): H 8.986 8.986 8.511 0.475 RESID 22 (E): N 115.218 115.218 119.480 -4.262 RESID 22 (E): HA 4.119 4.119 4.117 0.002 RESID 22 (E): C 177.380 177.380 179.484 -2.104 RESID 22 (E): CA 58.479 58.479 59.725 -1.246 RESID 22 (E): CB 29.870 29.870 29.342 0.528 RESID 22 (E): H 6.854 6.854 8.490 -1.636 RESID 23 (L): N 122.132 122.132 119.604 2.528 RESID 23 (L): HA 4.156 4.156 4.096 0.060 RESID 23 (L): C 174.830 174.830 179.686 -4.856 RESID 23 (L): CA 58.522 58.522 58.283 0.239 RESID 23 (L): CB 43.119 43.119 41.712 1.407 RESID 23 (L): H 7.909 7.909 8.952 -1.043 RESID 24 (R): N 118.051 118.051 118.616 -0.565 RESID 24 (R): HA 3.637 3.637 3.989 -0.352 RESID 24 (R): C 175.240 175.240 178.482 -3.242 RESID 24 (R): CA 58.976 58.976 58.645 0.331 RESID 24 (R): CB 29.862 29.862 29.818 0.044 RESID 24 (R): H 8.250 8.250 7.550 0.700 RESID 25 (D): N 118.179 118.179 119.241 -1.062 RESID 25 (D): HA 4.385 4.385 4.537 -0.152 RESID 25 (D): C 176.554 176.554 178.336 -1.782 RESID 25 (D): CA 57.356 57.356 57.069 0.287 RESID 25 (D): CB 40.042 40.042 40.883 -0.841 RESID 25 (D): H 8.507 8.507 8.513 -0.006 RESID 26 (T): N 118.299 118.299 116.477 1.822 RESID 26 (T): HA 3.891 3.891 4.007 -0.116 RESID 26 (T): C 173.365 173.365 176.474 -3.109 RESID 26 (T): CA 67.787 67.787 66.166 1.621 RESID 26 (T): CB 68.120 68.120 69.022 -0.901 RESID 26 (T): H 7.918 7.918 8.404 -0.486 RESID 27 (I): N 122.576 122.576 119.452 3.124 RESID 27 (I): HA 3.625 3.625 3.879 -0.254 RESID 27 (I): C 174.485 174.485 176.394 -1.909 RESID 27 (I): CA 64.711 64.711 64.151 0.560 RESID 27 (I): CB 37.527 37.527 37.920 -0.393 RESID 27 (I): H 8.159 8.159 7.390 0.769 RESID 28 (N): N 115.118 115.118 116.503 -1.385 RESID 28 (N): HA 4.615 4.615 4.740 -0.125 RESID 28 (N): C 173.902 173.902 174.916 -1.014 RESID 28 (N): CA 54.460 54.460 53.828 0.632 RESID 28 (N): CB 39.230 39.230 39.284 -0.054 RESID 28 (N): H 7.713 7.713 7.862 -0.149 RESID 29 (T): N 107.730 107.730 109.036 -1.306 RESID 29 (T): HA 4.600 4.600 4.392 0.208 RESID 29 (T): C 172.290 172.290 174.711 -2.421 RESID 29 (T): CA 62.595 62.595 62.777 -0.182 RESID 29 (T): CB 72.291 72.291 70.045 2.246 RESID 29 (T): H 7.587 7.587 7.519 0.068 RESID 30 (S): N 117.784 117.784 118.427 -0.643 RESID 30 (S): HA 4.296 4.296 4.609 -0.313 RESID 30 (S): C 172.473 172.473 173.323 -0.850 RESID 30 (S): CA 59.618 59.618 58.370 1.248 RESID 30 (S): CB 64.402 64.402 64.296 0.105 RESID 30 (S): H 8.698 8.698 8.164 0.534 RESID 31 (C): N 121.196 121.196 117.192 4.004 RESID 31 (C): HA 4.787 4.787 4.745 0.042 RESID 31 (C): C 170.861 170.861 172.383 -1.522 RESID 31 (C): CA 57.372 57.372 58.385 -1.013 RESID 31 (C): CB 28.364 28.364 30.192 -1.828 RESID 31 (C): H 8.713 8.713 8.214 0.498 RESID 32 (D): N 124.610 124.610 124.040 0.570 RESID 32 (D): HA 4.613 4.613 4.716 -0.103 RESID 32 (D): C 172.541 172.541 175.523 -2.982 RESID 32 (D): CA 53.185 53.185 53.625 -0.440 RESID 32 (D): CB 41.137 41.137 43.517 -2.380 RESID 32 (D): H 8.542 8.542 8.400 0.142 RESID 33 (I): N 125.134 125.134 122.585 2.549 RESID 33 (I): HA 3.686 3.686 3.985 -0.299 RESID 33 (I): C 175.743 175.743 176.022 -0.279 RESID 33 (I): CA 64.710 64.710 63.004 1.706 RESID 33 (I): CB 37.815 37.815 37.910 -0.095 RESID 33 (I): H 8.459 8.459 8.495 -0.036 RESID 34 (E): N 121.097 121.097 118.918 2.179 RESID 34 (E): HA 4.131 4.131 4.323 -0.192 RESID 34 (E): C 176.406 176.406 178.036 -1.630 RESID 34 (E): CA 59.333 59.333 58.252 1.081 RESID 34 (E): CB 29.675 29.675 29.254 0.421 RESID 34 (E): H 8.177 8.177 8.073 0.104 RESID 35 (L): N 124.890 124.890 121.699 3.191 RESID 35 (L): HA 3.611 3.611 4.036 -0.425 RESID 35 (L): C 176.399 176.399 179.126 -2.727 RESID 35 (L): CA 57.068 57.068 57.812 -0.744 RESID 35 (L): CB 40.910 40.910 41.712 -0.802 RESID 35 (L): H 7.831 7.831 8.141 -0.310 RESID 36 (L): N 120.493 120.493 118.493 2.000 RESID 36 (L): HA 3.659 3.659 3.768 -0.109 RESID 36 (L): C 176.280 176.280 178.970 -2.690 RESID 36 (L): CA 58.615 58.615 58.129 0.486 RESID 36 (L): CB 42.469 42.469 40.980 1.489 RESID 36 (L): H 8.843 8.843 7.555 1.288 RESID 37 (A): N 119.956 119.956 120.729 -0.773 RESID 37 (A): HA 3.997 3.997 3.928 0.069 RESID 37 (A): C 177.606 177.606 179.534 -1.928 RESID 37 (A): CA 55.169 55.169 54.822 0.347 RESID 37 (A): CB 17.620 17.620 17.888 -0.268 RESID 37 (A): H 7.610 7.610 8.213 -0.603 RESID 38 (A): N 121.594 121.594 120.630 0.964 RESID 38 (A): HA 4.103 4.103 4.039 0.064 RESID 38 (A): C 178.452 178.452 178.716 -0.264 RESID 38 (A): CA 54.855 54.855 54.481 0.374 RESID 38 (A): CB 18.060 18.060 18.458 -0.398 RESID 38 (A): H 7.665 7.665 8.455 -0.790 RESID 39 (C): N 119.263 119.263 118.389 0.874 RESID 39 (C): HA 3.731 3.731 4.018 -0.287 RESID 39 (C): C 173.860 173.860 176.790 -2.930 RESID 39 (C): CA 63.823 63.823 61.204 2.619 RESID 39 (C): CB 27.225 27.225 26.532 0.694 RESID 39 (C): H 8.766 8.766 8.486 0.280 RESID 40 (R): N 119.658 119.658 119.364 0.294 RESID 40 (R): HA 3.898 3.898 4.015 -0.117 RESID 40 (R): C 176.108 176.108 178.880 -2.772 RESID 40 (R): CA 60.482 60.482 59.056 1.426 RESID 40 (R): CB 29.864 29.864 29.281 0.583 RESID 40 (R): H 8.327 8.327 8.430 -0.103 RESID 41 (E): N 119.358 119.358 117.990 1.368 RESID 41 (E): HA 4.099 4.099 3.832 0.267 RESID 41 (E): C 171.786 171.786 178.671 -6.885 RESID 41 (E): CA 59.213 59.213 59.425 -0.212 RESID 41 (E): CB 29.277 29.277 29.092 0.185 RESID 41 (E): H 7.929 7.929 7.677 0.252 RESID 42 (E): N 121.281 121.281 118.941 2.340 RESID 42 (E): HA 4.223 4.223 4.154 0.069 RESID 42 (E): C 173.408 173.408 178.899 -5.491 RESID 42 (E): CA 58.319 58.319 57.869 0.450 RESID 42 (E): CB 28.215 28.215 29.108 -0.893 RESID 42 (E): H 7.945 7.945 7.673 0.272 RESID 43 (F): N 119.271 119.271 121.363 -2.092 RESID 43 (F): HA 4.077 4.077 4.036 0.041 RESID 43 (F): C 175.299 175.299 177.443 -2.144 RESID 43 (F): CA 61.549 61.549 61.902 -0.353 RESID 43 (F): CB 39.134 39.134 39.128 0.006 RESID 43 (F): H 8.624 8.624 8.735 -0.111 RESID 44 (H): N 116.374 116.374 116.079 0.295 RESID 44 (H): HA 4.266 4.266 4.442 -0.176 RESID 44 (H): C 174.771 174.771 177.893 -3.122 RESID 44 (H): CA 59.343 59.343 58.646 0.697 RESID 44 (H): CB 29.488 29.488 29.862 -0.374 RESID 44 (H): H 7.976 7.976 8.239 -0.263 RESID 45 (R): N 120.170 120.170 119.493 0.677 RESID 45 (R): HA 3.946 3.946 4.119 -0.173 RESID 45 (R): C 176.310 176.310 178.618 -2.308 RESID 45 (R): CA 59.206 59.206 59.157 0.049 RESID 45 (R): CB 30.388 30.388 30.049 0.339 RESID 45 (R): H 8.166 8.166 8.203 -0.037 RESID 46 (R): N 116.229 116.229 119.187 -2.958 RESID 46 (R): HA 4.065 4.065 4.186 -0.121 RESID 46 (R): C 176.046 176.046 178.999 -2.953 RESID 46 (R): CA 57.691 57.691 58.158 -0.467 RESID 46 (R): CB 30.248 30.248 29.309 0.939 RESID 46 (R): H 7.764 7.764 7.624 0.140 RESID 47 (L): N 119.010 119.010 119.783 -0.773 RESID 47 (L): HA 4.135 4.135 4.298 -0.163 RESID 47 (L): CA 55.957 55.957 57.485 -1.528 RESID 47 (L): CB 42.024 42.024 40.858 1.166 RESID 47 (L): H 7.557 7.557 7.473 0.084 RESID 48 (K): N 119.277 119.277 119.356 -0.079 RESID 48 (K): HA 4.075 4.075 4.004 0.071 RESID 48 (K): C 176.354 176.354 178.301 -1.947 RESID 48 (K): CA 56.655 56.655 59.232 -2.577 RESID 48 (K): CB 32.410 32.410 32.354 0.056 RESID 48 (K): H 7.662 7.662 7.621 0.041 RESID 49 (V): N 119.095 119.095 116.120 2.975 RESID 49 (V): HA 3.972 3.972 3.790 0.182 RESID 49 (V): C 174.195 174.195 175.287 -1.092 RESID 49 (V): CA 62.214 62.214 62.914 -0.700 RESID 49 (V): CB 32.747 32.747 31.313 1.434 RESID 49 (V): H 7.688 7.688 7.320 0.368 RESID 50 (Y): N 123.606 123.606 118.282 5.324 RESID 50 (Y): HA 4.482 4.482 4.671 -0.189 RESID 50 (Y): CA 57.855 57.855 56.488 1.367 RESID 50 (Y): CB 38.721 38.721 38.571 0.150 RESID 50 (Y): H 8.164 8.164 7.919 0.245 N HA C CA CB H RESID 11 (K): 0.031 0.270 -2.263 -0.585 -0.282 -0.031 RESID 12 (K): 1.479 0.244 -2.062 1.066 0.206 0.374 RESID 13 (Y): 1.133 -0.347 -3.201 -0.062 -0.186 0.185 RESID 14 (D): -2.693 -0.256 -3.290 -1.294 -0.884 -0.167 RESID 15 (L): 0.697 -1.322 -1.088 -1.114 -1.366 0.343 RESID 16 (S): 0.364 -0.159 -1.507 1.177 -0.455 -0.073 RESID 17 (K): -2.033 -0.162 -0.065 -0.623 -1.889 0.208 RESID 18 (W): -0.345 -0.171 0.061 1.302 -3.440 -0.589 RESID 19 (K): 1.927 -0.139 -2.140 0.661 -0.191 1.051 RESID 20 (Y): -1.797 -0.000 -2.573 0.495 -0.374 0.007 RESID 21 (A): -3.647 -0.460 -3.197 0.365 0.794 0.475 RESID 22 (E): -4.262 0.002 -2.104 -1.246 0.528 -1.636 RESID 23 (L): 2.528 0.060 -4.856 0.239 1.407 -1.043 RESID 24 (R): -0.565 -0.352 -3.242 0.331 0.044 0.700 RESID 25 (D): -1.062 -0.152 -1.782 0.287 -0.841 -0.006 RESID 26 (T): 1.822 -0.116 -3.109 1.621 -0.901 -0.486 RESID 27 (I): 3.124 -0.254 -1.909 0.560 -0.393 0.769 RESID 28 (N): -1.385 -0.125 -1.014 0.632 -0.054 -0.149 RESID 29 (T): -1.306 0.208 -2.421 -0.182 2.246 0.068 RESID 30 (S): -0.643 -0.313 -0.850 1.248 0.105 0.534 RESID 31 (C): 4.004 0.042 -1.522 -1.013 -1.828 0.498 RESID 32 (D): 0.570 -0.103 -2.982 -0.440 -2.380 0.142 RESID 33 (I): 2.549 -0.299 -0.279 1.706 -0.095 -0.036 RESID 34 (E): 2.179 -0.192 -1.630 1.081 0.421 0.104 RESID 35 (L): 3.191 -0.425 -2.727 -0.744 -0.802 -0.310 RESID 36 (L): 2.000 -0.109 -2.690 0.486 1.489 1.288 RESID 37 (A): -0.773 0.069 -1.928 0.347 -0.268 -0.603 RESID 38 (A): 0.964 0.064 -0.264 0.374 -0.398 -0.790 RESID 39 (C): 0.874 -0.287 -2.930 2.619 0.694 0.280 RESID 40 (R): 0.294 -0.117 -2.772 1.426 0.583 -0.103 RESID 41 (E): 1.368 0.267 -6.885 -0.212 0.185 0.252 RESID 42 (E): 2.340 0.069 -5.491 0.450 -0.893 0.272 RESID 43 (F): -2.092 0.041 -2.144 -0.353 0.006 -0.111 RESID 44 (H): 0.295 -0.176 -3.122 0.697 -0.374 -0.263 RESID 45 (R): 0.677 -0.173 -2.308 0.049 0.339 -0.037 RESID 46 (R): -2.958 -0.121 -2.953 -0.467 0.939 0.140 RESID 47 (L): -0.773 -0.163 ----- -1.528 1.166 0.084 RESID 48 (K): -0.079 0.071 -1.947 -2.577 0.056 0.041 RESID 49 (V): 2.975 0.182 -1.092 -0.700 1.434 0.368 RESID 50 (Y): 5.324 -0.189 ----- 1.367 0.150 0.245 DATA CS_STAT_INFO N RMS: 2.114 ppm Count: 41 Average Difference: -0.425 +/- 2.096 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 41 Average Difference: 0.127 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 2.710 ppm Count: 39 Average Difference: 2.340 +/- 1.385 ppm DATA CS_STAT_INFO CA RMS: 1.025 ppm Count: 41 Average Difference: -0.179 +/- 1.022 ppm DATA CS_STAT_INFO CB RMS: 1.069 ppm Count: 41 Average Difference: 0.126 +/- 1.075 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 41 Average Difference: -0.041 +/- 0.525 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 10 (T): N 114.351 114.351 115.445 -1.094 RESID 10 (T): HA 4.241 4.241 4.299 -0.058 RESID 10 (T): C 171.741 171.741 174.358 -2.617 RESID 10 (T): CA 62.002 62.002 61.459 0.543 RESID 10 (T): CB 69.796 69.796 68.802 0.994 RESID 10 (T): H 8.114 8.114 8.154 -0.040 RESID 11 (K): N 124.677 124.677 127.691 -3.014 RESID 11 (K): HA 4.164 4.164 4.296 -0.132 RESID 11 (K): C 172.964 172.964 176.317 -3.353 RESID 11 (K): CA 56.122 56.122 55.752 0.370 RESID 11 (K): CB 32.819 32.819 32.505 0.314 RESID 11 (K): H 8.436 8.436 8.284 0.152 RESID 12 (K): N 123.337 123.337 123.139 0.198 RESID 12 (K): HA 4.093 4.093 3.618 0.475 RESID 12 (K): C 173.147 173.147 176.052 -2.905 RESID 12 (K): CA 56.327 56.327 56.284 0.043 RESID 12 (K): CB 33.223 33.223 32.255 0.968 RESID 12 (K): H 8.239 8.239 8.136 0.103 RESID 13 (Y): N 119.233 119.233 117.292 1.941 RESID 13 (Y): HA 4.401 4.401 4.623 -0.222 RESID 13 (Y): C 172.016 172.016 174.689 -2.673 RESID 13 (Y): CA 57.325 57.325 56.925 0.400 RESID 13 (Y): CB 39.864 39.864 40.468 -0.604 RESID 13 (Y): H 8.274 8.274 7.780 0.494 RESID 14 (D): N 120.486 120.486 122.129 -1.643 RESID 14 (D): HA 4.677 4.677 4.978 -0.301 RESID 14 (D): C 173.276 173.276 175.791 -2.515 RESID 14 (D): CA 52.719 52.719 54.179 -1.460 RESID 14 (D): CB 40.205 40.205 41.476 -1.271 RESID 14 (D): H 8.603 8.603 8.716 -0.113 RESID 15 (L): N 126.405 126.405 126.615 -0.210 RESID 15 (L): HA 3.765 3.765 5.015 -1.250 RESID 15 (L): C 175.592 175.592 177.315 -1.723 RESID 15 (L): CA 53.255 53.255 54.316 -1.061 RESID 15 (L): CB 39.967 39.967 40.613 -0.646 RESID 15 (L): H 8.901 8.901 8.707 0.194 RESID 16 (S): N 116.540 116.540 116.023 0.517 RESID 16 (S): HA 4.100 4.100 4.154 -0.054 RESID 16 (S): C 173.247 173.247 174.274 -1.027 RESID 16 (S): CA 61.720 61.720 60.999 0.721 RESID 16 (S): CB 62.797 62.797 63.548 -0.751 RESID 16 (S): H 8.112 8.112 9.094 -0.982 RESID 17 (K): N 118.008 118.008 118.178 -0.170 RESID 17 (K): HA 4.501 4.501 4.578 -0.077 RESID 17 (K): C 175.079 175.079 174.921 0.158 RESID 17 (K): CA 55.267 55.267 55.647 -0.380 RESID 17 (K): CB 31.977 31.977 33.995 -2.018 RESID 17 (K): H 8.521 8.521 7.846 0.675 RESID 18 (W): N 122.041 122.041 123.518 -1.477 RESID 18 (W): HA 4.578 4.578 4.842 -0.264 RESID 18 (W): C 174.862 174.862 175.020 -0.158 RESID 18 (W): CA 58.371 58.371 57.505 0.866 RESID 18 (W): CB 28.544 28.544 32.554 -4.010 RESID 18 (W): H 7.853 7.853 8.595 -0.742 RESID 19 (K): N 123.185 123.185 121.370 1.815 RESID 19 (K): HA 4.535 4.535 4.715 -0.180 RESID 19 (K): C 175.094 175.094 176.932 -1.838 RESID 19 (K): CA 55.427 55.427 55.086 0.341 RESID 19 (K): CB 33.120 33.120 33.932 -0.812 RESID 19 (K): H 9.544 9.544 8.413 1.131 RESID 20 (Y): N 124.291 124.291 126.019 -1.728 RESID 20 (Y): HA 4.025 4.025 4.066 -0.041 RESID 20 (Y): C 174.531 174.531 177.083 -2.552 RESID 20 (Y): CA 63.149 63.149 62.499 0.650 RESID 20 (Y): CB 38.153 38.153 38.403 -0.250 RESID 20 (Y): H 9.266 9.266 9.252 0.014 RESID 21 (A): N 117.781 117.781 119.425 -1.644 RESID 21 (A): HA 3.873 3.873 4.249 -0.376 RESID 21 (A): C 176.314 176.314 179.419 -3.105 RESID 21 (A): CA 55.335 55.335 54.698 0.637 RESID 21 (A): CB 18.703 18.703 18.263 0.440 RESID 21 (A): H 8.986 8.986 8.555 0.431 RESID 22 (E): N 115.218 115.218 119.663 -4.445 RESID 22 (E): HA 4.119 4.119 4.246 -0.127 RESID 22 (E): C 177.380 177.380 179.233 -1.853 RESID 22 (E): CA 58.479 58.479 58.911 -0.432 RESID 22 (E): CB 29.870 29.870 29.620 0.250 RESID 22 (E): H 6.854 6.854 7.852 -0.998 RESID 23 (L): N 122.132 122.132 120.459 1.673 RESID 23 (L): HA 4.156 4.156 4.011 0.145 RESID 23 (L): C 174.830 174.830 179.354 -4.524 RESID 23 (L): CA 58.522 58.522 58.445 0.077 RESID 23 (L): CB 43.119 43.119 41.645 1.474 RESID 23 (L): H 7.909 7.909 9.058 -1.149 RESID 24 (R): N 118.051 118.051 118.240 -0.189 RESID 24 (R): HA 3.637 3.637 3.927 -0.290 RESID 24 (R): C 175.240 175.240 178.447 -3.207 RESID 24 (R): CA 58.976 58.976 58.722 0.254 RESID 24 (R): CB 29.862 29.862 29.680 0.182 RESID 24 (R): H 8.250 8.250 7.620 0.630 RESID 25 (D): N 118.179 118.179 119.329 -1.150 RESID 25 (D): HA 4.385 4.385 4.543 -0.158 RESID 25 (D): C 176.554 176.554 178.249 -1.695 RESID 25 (D): CA 57.356 57.356 56.981 0.375 RESID 25 (D): CB 40.042 40.042 40.418 -0.376 RESID 25 (D): H 8.507 8.507 7.974 0.533 RESID 26 (T): N 118.299 118.299 116.658 1.641 RESID 26 (T): HA 3.891 3.891 4.053 -0.162 RESID 26 (T): C 173.365 173.365 176.402 -3.037 RESID 26 (T): CA 67.787 67.787 66.395 1.392 RESID 26 (T): CB 68.120 68.120 68.925 -0.805 RESID 26 (T): H 7.918 7.918 8.356 -0.438 RESID 27 (I): N 122.576 122.576 118.860 3.716 RESID 27 (I): HA 3.625 3.625 3.812 -0.187 RESID 27 (I): C 174.485 174.485 176.274 -1.789 RESID 27 (I): CA 64.711 64.711 64.261 0.450 RESID 27 (I): CB 37.527 37.527 37.666 -0.139 RESID 27 (I): H 8.159 8.159 7.358 0.801 RESID 28 (N): N 115.118 115.118 116.447 -1.329 RESID 28 (N): HA 4.615 4.615 4.736 -0.121 RESID 28 (N): C 173.902 173.902 174.893 -0.991 RESID 28 (N): CA 54.460 54.460 53.734 0.726 RESID 28 (N): CB 39.230 39.230 39.234 -0.004 RESID 28 (N): H 7.713 7.713 7.735 -0.022 RESID 29 (T): N 107.730 107.730 108.983 -1.253 RESID 29 (T): HA 4.600 4.600 4.401 0.199 RESID 29 (T): C 172.290 172.290 174.841 -2.551 RESID 29 (T): CA 62.595 62.595 62.738 -0.143 RESID 29 (T): CB 72.291 72.291 69.928 2.363 RESID 29 (T): H 7.587 7.587 7.519 0.068 RESID 30 (S): N 117.784 117.784 118.283 -0.499 RESID 30 (S): HA 4.296 4.296 4.587 -0.291 RESID 30 (S): C 172.473 172.473 173.310 -0.837 RESID 30 (S): CA 59.618 59.618 58.172 1.446 RESID 30 (S): CB 64.402 64.402 64.088 0.314 RESID 30 (S): H 8.698 8.698 8.347 0.351 RESID 31 (C): N 121.196 121.196 119.661 1.535 RESID 31 (C): HA 4.787 4.787 4.676 0.111 RESID 31 (C): C 170.861 170.861 172.350 -1.489 RESID 31 (C): CA 57.372 57.372 59.255 -1.883 RESID 31 (C): CB 28.364 28.364 28.630 -0.266 RESID 31 (C): H 8.713 8.713 8.335 0.378 RESID 32 (D): N 124.610 124.610 125.732 -1.122 RESID 32 (D): HA 4.613 4.613 4.839 -0.226 RESID 32 (D): C 172.541 172.541 174.743 -2.202 RESID 32 (D): CA 53.185 53.185 53.768 -0.583 RESID 32 (D): CB 41.137 41.137 43.418 -2.281 RESID 32 (D): H 8.542 8.542 8.134 0.408 RESID 33 (I): N 125.134 125.134 122.098 3.036 RESID 33 (I): HA 3.686 3.686 4.070 -0.384 RESID 33 (I): C 175.743 175.743 176.258 -0.515 RESID 33 (I): CA 64.710 64.710 62.936 1.774 RESID 33 (I): CB 37.815 37.815 37.404 0.411 RESID 33 (I): H 8.459 8.459 8.539 -0.080 RESID 34 (E): N 121.097 121.097 119.278 1.819 RESID 34 (E): HA 4.131 4.131 4.292 -0.161 RESID 34 (E): C 176.406 176.406 178.186 -1.780 RESID 34 (E): CA 59.333 59.333 58.142 1.192 RESID 34 (E): CB 29.675 29.675 30.033 -0.358 RESID 34 (E): H 8.177 8.177 7.864 0.313 RESID 35 (L): N 124.890 124.890 121.393 3.497 RESID 35 (L): HA 3.611 3.611 3.898 -0.287 RESID 35 (L): C 176.399 176.399 178.859 -2.460 RESID 35 (L): CA 57.068 57.068 57.723 -0.655 RESID 35 (L): CB 40.910 40.910 41.614 -0.704 RESID 35 (L): H 7.831 7.831 8.057 -0.226 RESID 36 (L): N 120.493 120.493 118.747 1.746 RESID 36 (L): HA 3.659 3.659 3.739 -0.080 RESID 36 (L): C 176.280 176.280 178.946 -2.666 RESID 36 (L): CA 58.615 58.615 58.143 0.472 RESID 36 (L): CB 42.469 42.469 40.978 1.490 RESID 36 (L): H 8.843 8.843 7.487 1.356 RESID 37 (A): N 119.956 119.956 120.247 -0.291 RESID 37 (A): HA 3.997 3.997 3.906 0.091 RESID 37 (A): C 177.606 177.606 179.126 -1.520 RESID 37 (A): CA 55.169 55.169 54.498 0.671 RESID 37 (A): CB 17.620 17.620 17.953 -0.333 RESID 37 (A): H 7.610 7.610 8.281 -0.671 RESID 38 (A): N 121.594 121.594 120.784 0.810 RESID 38 (A): HA 4.103 4.103 4.077 0.026 RESID 38 (A): C 178.452 178.452 178.941 -0.489 RESID 38 (A): CA 54.855 54.855 54.597 0.258 RESID 38 (A): CB 18.060 18.060 18.299 -0.239 RESID 38 (A): H 7.665 7.665 8.351 -0.686 RESID 39 (C): N 119.263 119.263 117.874 1.389 RESID 39 (C): HA 3.731 3.731 3.799 -0.068 RESID 39 (C): C 173.860 173.860 176.699 -2.839 RESID 39 (C): CA 63.823 63.823 62.187 1.636 RESID 39 (C): CB 27.225 27.225 27.348 -0.123 RESID 39 (C): H 8.766 8.766 8.498 0.268 RESID 40 (R): N 119.658 119.658 119.279 0.379 RESID 40 (R): HA 3.898 3.898 3.865 0.033 RESID 40 (R): C 176.108 176.108 178.565 -2.457 RESID 40 (R): CA 60.482 60.482 59.624 0.857 RESID 40 (R): CB 29.864 29.864 29.642 0.222 RESID 40 (R): H 8.327 8.327 8.329 -0.002 RESID 41 (E): N 119.358 119.358 117.379 1.979 RESID 41 (E): HA 4.099 4.099 3.778 0.321 RESID 41 (E): C 171.786 171.786 178.718 -6.932 RESID 41 (E): CA 59.213 59.213 58.866 0.347 RESID 41 (E): CB 29.277 29.277 29.079 0.198 RESID 41 (E): H 7.929 7.929 7.563 0.366 RESID 42 (E): N 121.281 121.281 119.633 1.648 RESID 42 (E): HA 4.223 4.223 4.130 0.093 RESID 42 (E): C 173.408 173.408 178.839 -5.431 RESID 42 (E): CA 58.319 58.319 58.416 -0.097 RESID 42 (E): CB 28.215 28.215 29.528 -1.313 RESID 42 (E): H 7.945 7.945 7.818 0.127 RESID 43 (F): N 119.271 119.271 121.006 -1.735 RESID 43 (F): HA 4.077 4.077 4.017 0.060 RESID 43 (F): C 175.299 175.299 177.419 -2.120 RESID 43 (F): CA 61.549 61.549 62.018 -0.469 RESID 43 (F): CB 39.134 39.134 39.077 0.057 RESID 43 (F): H 8.624 8.624 8.539 0.085 RESID 44 (H): N 116.374 116.374 115.834 0.540 RESID 44 (H): HA 4.266 4.266 4.276 -0.010 RESID 44 (H): C 174.771 174.771 177.822 -3.051 RESID 44 (H): CA 59.343 59.343 58.536 0.807 RESID 44 (H): CB 29.488 29.488 29.657 -0.169 RESID 44 (H): H 7.976 7.976 7.857 0.119 RESID 45 (R): N 120.170 120.170 118.774 1.396 RESID 45 (R): HA 3.946 3.946 4.145 -0.199 RESID 45 (R): C 176.310 176.310 178.218 -1.908 RESID 45 (R): CA 59.206 59.206 58.734 0.472 RESID 45 (R): CB 30.388 30.388 30.033 0.355 RESID 45 (R): H 8.166 8.166 8.067 0.099 RESID 46 (R): N 116.229 116.229 117.717 -1.488 RESID 46 (R): HA 4.065 4.065 4.118 -0.053 RESID 46 (R): C 176.046 176.046 177.868 -1.822 RESID 46 (R): CA 57.691 57.691 57.315 0.376 RESID 46 (R): CB 30.248 30.248 29.536 0.712 RESID 46 (R): H 7.764 7.764 7.604 0.160 RESID 47 (L): N 119.010 119.010 118.946 0.064 RESID 47 (L): HA 4.135 4.135 3.990 0.145 RESID 47 (L): CA 55.957 55.957 57.453 -1.496 RESID 47 (L): CB 42.024 42.024 42.203 -0.179 RESID 47 (L): H 7.557 7.557 7.495 0.062 RESID 48 (K): N 119.277 119.277 118.295 0.982 RESID 48 (K): HA 4.075 4.075 4.497 -0.422 RESID 48 (K): C 176.354 176.354 175.508 0.846 RESID 48 (K): CA 56.655 56.655 55.492 1.163 RESID 48 (K): CB 32.410 32.410 31.911 0.499 RESID 48 (K): H 7.662 7.662 7.576 0.086 RESID 49 (V): N 119.095 119.095 120.639 -1.544 RESID 49 (V): HA 3.972 3.972 4.239 -0.267 RESID 49 (V): C 174.195 174.195 174.459 -0.264 RESID 49 (V): CA 62.214 62.214 62.331 -0.117 RESID 49 (V): CB 32.747 32.747 33.093 -0.346 RESID 49 (V): H 7.688 7.688 8.411 -0.723 RESID 50 (Y): N 123.606 123.606 121.256 2.350 RESID 50 (Y): HA 4.482 4.482 4.237 0.245 RESID 50 (Y): CA 57.855 57.855 58.813 -0.958 RESID 50 (Y): CB 38.721 38.721 37.815 0.906 RESID 50 (Y): H 8.164 8.164 8.099 0.065 N HA C CA CB H RESID 11 (K): -3.014 -0.132 -3.353 0.370 0.314 0.152 RESID 12 (K): 0.198 0.475 -2.905 0.043 0.968 0.103 RESID 13 (Y): 1.941 -0.222 -2.673 0.400 -0.604 0.494 RESID 14 (D): -1.643 -0.301 -2.515 -1.460 -1.271 -0.113 RESID 15 (L): -0.210 -1.250 -1.723 -1.061 -0.646 0.194 RESID 16 (S): 0.517 -0.054 -1.027 0.721 -0.751 -0.982 RESID 17 (K): -0.170 -0.077 0.158 -0.380 -2.018 0.675 RESID 18 (W): -1.477 -0.264 -0.158 0.866 -4.010 -0.742 RESID 19 (K): 1.815 -0.180 -1.838 0.341 -0.812 1.131 RESID 20 (Y): -1.728 -0.041 -2.552 0.650 -0.250 0.014 RESID 21 (A): -1.644 -0.376 -3.105 0.637 0.440 0.431 RESID 22 (E): -4.445 -0.127 -1.853 -0.432 0.250 -0.998 RESID 23 (L): 1.673 0.145 -4.524 0.077 1.474 -1.149 RESID 24 (R): -0.189 -0.290 -3.207 0.254 0.182 0.630 RESID 25 (D): -1.150 -0.158 -1.695 0.375 -0.376 0.533 RESID 26 (T): 1.641 -0.162 -3.037 1.392 -0.805 -0.438 RESID 27 (I): 3.716 -0.187 -1.789 0.450 -0.139 0.801 RESID 28 (N): -1.329 -0.121 -0.991 0.726 -0.004 -0.022 RESID 29 (T): -1.253 0.199 -2.551 -0.143 2.363 0.068 RESID 30 (S): -0.499 -0.291 -0.837 1.446 0.314 0.351 RESID 31 (C): 1.535 0.111 -1.489 -1.883 -0.266 0.378 RESID 32 (D): -1.122 -0.226 -2.202 -0.583 -2.281 0.408 RESID 33 (I): 3.036 -0.384 -0.515 1.774 0.411 -0.080 RESID 34 (E): 1.819 -0.161 -1.780 1.192 -0.358 0.313 RESID 35 (L): 3.497 -0.287 -2.460 -0.655 -0.704 -0.226 RESID 36 (L): 1.746 -0.080 -2.666 0.472 1.490 1.356 RESID 37 (A): -0.291 0.091 -1.520 0.671 -0.333 -0.671 RESID 38 (A): 0.810 0.026 -0.489 0.258 -0.239 -0.686 RESID 39 (C): 1.389 -0.068 -2.839 1.636 -0.123 0.268 RESID 40 (R): 0.379 0.033 -2.457 0.857 0.222 -0.002 RESID 41 (E): 1.979 0.321 -6.932 0.347 0.198 0.366 RESID 42 (E): 1.648 0.093 -5.431 -0.097 -1.313 0.127 RESID 43 (F): -1.735 0.060 -2.120 -0.469 0.057 0.085 RESID 44 (H): 0.540 -0.010 -3.051 0.807 -0.169 0.119 RESID 45 (R): 1.396 -0.199 -1.908 0.472 0.355 0.099 RESID 46 (R): -1.488 -0.053 -1.822 0.376 0.712 0.160 RESID 47 (L): 0.064 0.145 ----- -1.496 -0.179 0.062 RESID 48 (K): 0.982 -0.422 0.846 1.163 0.499 0.086 RESID 49 (V): -1.544 -0.267 -0.264 -0.117 -0.346 -0.723 RESID 50 (Y): 2.350 0.245 ----- -0.958 0.906 0.065 DATA CS_STAT_INFO N RMS: 1.777 ppm Count: 41 Average Difference: -0.211 +/- 1.787 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 41 Average Difference: 0.110 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 2.585 ppm Count: 39 Average Difference: 2.151 +/- 1.453 ppm DATA CS_STAT_INFO CA RMS: 0.860 ppm Count: 41 Average Difference: -0.234 +/- 0.838 ppm DATA CS_STAT_INFO CB RMS: 1.070 ppm Count: 41 Average Difference: 0.143 +/- 1.074 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 41 Average Difference: -0.063 +/- 0.539 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 10 (T): N 114.351 114.351 118.816 -4.465 RESID 10 (T): HA 4.241 4.241 4.073 0.168 RESID 10 (T): C 171.741 171.741 173.958 -2.217 RESID 10 (T): CA 62.002 62.002 63.085 -1.083 RESID 10 (T): CB 69.796 69.796 68.140 1.656 RESID 10 (T): H 8.114 8.114 8.114 -0.000 RESID 11 (K): N 124.677 124.677 126.054 -1.377 RESID 11 (K): HA 4.164 4.164 4.364 -0.200 RESID 11 (K): C 172.964 172.964 175.230 -2.266 RESID 11 (K): CA 56.122 56.122 56.283 -0.161 RESID 11 (K): CB 32.819 32.819 33.625 -0.806 RESID 11 (K): H 8.436 8.436 8.171 0.266 RESID 12 (K): N 123.337 123.337 123.498 -0.161 RESID 12 (K): HA 4.093 4.093 3.891 0.202 RESID 12 (K): C 173.147 173.147 175.964 -2.817 RESID 12 (K): CA 56.327 56.327 55.563 0.764 RESID 12 (K): CB 33.223 33.223 32.514 0.709 RESID 12 (K): H 8.239 8.239 8.048 0.191 RESID 13 (Y): N 119.233 119.233 117.765 1.468 RESID 13 (Y): HA 4.401 4.401 4.682 -0.281 RESID 13 (Y): C 172.016 172.016 174.807 -2.791 RESID 13 (Y): CA 57.325 57.325 56.948 0.377 RESID 13 (Y): CB 39.864 39.864 40.624 -0.760 RESID 13 (Y): H 8.274 8.274 8.014 0.260 RESID 14 (D): N 120.486 120.486 122.974 -2.488 RESID 14 (D): HA 4.677 4.677 4.953 -0.276 RESID 14 (D): C 173.276 173.276 176.127 -2.851 RESID 14 (D): CA 52.719 52.719 54.002 -1.283 RESID 14 (D): CB 40.205 40.205 41.191 -0.986 RESID 14 (D): H 8.603 8.603 8.740 -0.137 RESID 15 (L): N 126.405 126.405 128.027 -1.622 RESID 15 (L): HA 3.765 3.765 5.121 -1.356 RESID 15 (L): C 175.592 175.592 177.431 -1.839 RESID 15 (L): CA 53.255 53.255 53.788 -0.533 RESID 15 (L): CB 39.967 39.967 40.607 -0.640 RESID 15 (L): H 8.901 8.901 8.698 0.203 RESID 16 (S): N 116.540 116.540 117.236 -0.696 RESID 16 (S): HA 4.100 4.100 4.198 -0.098 RESID 16 (S): C 173.247 173.247 174.875 -1.628 RESID 16 (S): CA 61.720 61.720 61.156 0.564 RESID 16 (S): CB 62.797 62.797 63.635 -0.838 RESID 16 (S): H 8.112 8.112 8.086 0.026 RESID 17 (K): N 118.008 118.008 120.572 -2.564 RESID 17 (K): HA 4.501 4.501 4.645 -0.144 RESID 17 (K): C 175.079 175.079 175.186 -0.107 RESID 17 (K): CA 55.267 55.267 55.854 -0.587 RESID 17 (K): CB 31.977 31.977 34.238 -2.261 RESID 17 (K): H 8.521 8.521 8.320 0.201 RESID 18 (W): N 122.041 122.041 122.459 -0.418 RESID 18 (W): HA 4.578 4.578 4.747 -0.169 RESID 18 (W): C 174.862 174.862 174.782 0.080 RESID 18 (W): CA 58.371 58.371 57.046 1.325 RESID 18 (W): CB 28.544 28.544 32.033 -3.489 RESID 18 (W): H 7.853 7.853 8.443 -0.590 RESID 19 (K): N 123.185 123.185 121.482 1.703 RESID 19 (K): HA 4.535 4.535 4.672 -0.137 RESID 19 (K): C 175.094 175.094 177.194 -2.100 RESID 19 (K): CA 55.427 55.427 54.685 0.742 RESID 19 (K): CB 33.120 33.120 33.668 -0.548 RESID 19 (K): H 9.544 9.544 8.387 1.157 RESID 20 (Y): N 124.291 124.291 126.273 -1.982 RESID 20 (Y): HA 4.025 4.025 4.037 -0.012 RESID 20 (Y): C 174.531 174.531 177.033 -2.502 RESID 20 (Y): CA 63.149 63.149 62.677 0.472 RESID 20 (Y): CB 38.153 38.153 38.423 -0.270 RESID 20 (Y): H 9.266 9.266 9.230 0.036 RESID 21 (A): N 117.781 117.781 121.332 -3.551 RESID 21 (A): HA 3.873 3.873 4.167 -0.294 RESID 21 (A): C 176.314 176.314 179.430 -3.116 RESID 21 (A): CA 55.335 55.335 54.880 0.455 RESID 21 (A): CB 18.703 18.703 18.070 0.633 RESID 21 (A): H 8.986 8.986 8.588 0.398 RESID 22 (E): N 115.218 115.218 119.359 -4.141 RESID 22 (E): HA 4.119 4.119 4.118 0.001 RESID 22 (E): C 177.380 177.380 179.368 -1.988 RESID 22 (E): CA 58.479 58.479 59.518 -1.039 RESID 22 (E): CB 29.870 29.870 29.341 0.529 RESID 22 (E): H 6.854 6.854 8.484 -1.630 RESID 23 (L): N 122.132 122.132 119.742 2.390 RESID 23 (L): HA 4.156 4.156 4.106 0.050 RESID 23 (L): C 174.830 174.830 179.687 -4.857 RESID 23 (L): CA 58.522 58.522 58.164 0.358 RESID 23 (L): CB 43.119 43.119 41.659 1.460 RESID 23 (L): H 7.909 7.909 9.007 -1.098 RESID 24 (R): N 118.051 118.051 119.189 -1.138 RESID 24 (R): HA 3.637 3.637 3.885 -0.248 RESID 24 (R): C 175.240 175.240 178.484 -3.244 RESID 24 (R): CA 58.976 58.976 58.880 0.097 RESID 24 (R): CB 29.862 29.862 29.703 0.159 RESID 24 (R): H 8.250 8.250 7.700 0.550 RESID 25 (D): N 118.179 118.179 119.593 -1.414 RESID 25 (D): HA 4.385 4.385 4.425 -0.040 RESID 25 (D): C 176.554 176.554 178.572 -2.018 RESID 25 (D): CA 57.356 57.356 57.635 -0.279 RESID 25 (D): CB 40.042 40.042 40.455 -0.413 RESID 25 (D): H 8.507 8.507 8.644 -0.137 RESID 26 (T): N 118.299 118.299 116.285 2.014 RESID 26 (T): HA 3.891 3.891 4.002 -0.111 RESID 26 (T): C 173.365 173.365 176.775 -3.410 RESID 26 (T): CA 67.787 67.787 67.013 0.774 RESID 26 (T): CB 68.120 68.120 68.871 -0.751 RESID 26 (T): H 7.918 7.918 8.385 -0.467 RESID 27 (I): N 122.576 122.576 119.093 3.483 RESID 27 (I): HA 3.625 3.625 3.865 -0.240 RESID 27 (I): C 174.485 174.485 176.603 -2.118 RESID 27 (I): CA 64.711 64.711 64.084 0.627 RESID 27 (I): CB 37.527 37.527 37.711 -0.184 RESID 27 (I): H 8.159 8.159 7.467 0.692 RESID 28 (N): N 115.118 115.118 115.771 -0.653 RESID 28 (N): HA 4.615 4.615 4.721 -0.106 RESID 28 (N): C 173.902 173.902 175.226 -1.324 RESID 28 (N): CA 54.460 54.460 53.989 0.471 RESID 28 (N): CB 39.230 39.230 39.625 -0.395 RESID 28 (N): H 7.713 7.713 7.843 -0.130 RESID 29 (T): N 107.730 107.730 108.658 -0.928 RESID 29 (T): HA 4.600 4.600 4.414 0.186 RESID 29 (T): C 172.290 172.290 175.003 -2.713 RESID 29 (T): CA 62.595 62.595 62.289 0.306 RESID 29 (T): CB 72.291 72.291 70.382 1.909 RESID 29 (T): H 7.587 7.587 7.398 0.189 RESID 30 (S): N 117.784 117.784 117.989 -0.205 RESID 30 (S): HA 4.296 4.296 4.575 -0.279 RESID 30 (S): C 172.473 172.473 173.050 -0.577 RESID 30 (S): CA 59.618 59.618 58.381 1.237 RESID 30 (S): CB 64.402 64.402 64.570 -0.169 RESID 30 (S): H 8.698 8.698 8.587 0.111 RESID 31 (C): N 121.196 121.196 119.746 1.450 RESID 31 (C): HA 4.787 4.787 4.666 0.121 RESID 31 (C): C 170.861 170.861 172.332 -1.471 RESID 31 (C): CA 57.372 57.372 59.185 -1.813 RESID 31 (C): CB 28.364 28.364 29.020 -0.656 RESID 31 (C): H 8.713 8.713 8.405 0.308 RESID 32 (D): N 124.610 124.610 126.950 -2.340 RESID 32 (D): HA 4.613 4.613 4.680 -0.067 RESID 32 (D): C 172.541 172.541 175.976 -3.435 RESID 32 (D): CA 53.185 53.185 54.185 -1.000 RESID 32 (D): CB 41.137 41.137 43.111 -1.974 RESID 32 (D): H 8.542 8.542 8.238 0.304 RESID 33 (I): N 125.134 125.134 123.048 2.086 RESID 33 (I): HA 3.686 3.686 3.942 -0.256 RESID 33 (I): C 175.743 175.743 176.227 -0.484 RESID 33 (I): CA 64.710 64.710 63.111 1.599 RESID 33 (I): CB 37.815 37.815 36.955 0.860 RESID 33 (I): H 8.459 8.459 8.561 -0.102 RESID 34 (E): N 121.097 121.097 118.907 2.190 RESID 34 (E): HA 4.131 4.131 4.360 -0.229 RESID 34 (E): C 176.406 176.406 178.316 -1.910 RESID 34 (E): CA 59.333 59.333 57.943 1.390 RESID 34 (E): CB 29.675 29.675 29.362 0.313 RESID 34 (E): H 8.177 8.177 7.856 0.321 RESID 35 (L): N 124.890 124.890 121.884 3.006 RESID 35 (L): HA 3.611 3.611 3.920 -0.309 RESID 35 (L): C 176.399 176.399 179.118 -2.719 RESID 35 (L): CA 57.068 57.068 57.714 -0.646 RESID 35 (L): CB 40.910 40.910 41.615 -0.705 RESID 35 (L): H 7.831 7.831 8.020 -0.189 RESID 36 (L): N 120.493 120.493 118.641 1.852 RESID 36 (L): HA 3.659 3.659 3.747 -0.088 RESID 36 (L): C 176.280 176.280 179.039 -2.759 RESID 36 (L): CA 58.615 58.615 58.189 0.426 RESID 36 (L): CB 42.469 42.469 40.975 1.494 RESID 36 (L): H 8.843 8.843 7.952 0.891 RESID 37 (A): N 119.956 119.956 120.685 -0.729 RESID 37 (A): HA 3.997 3.997 3.947 0.050 RESID 37 (A): C 177.606 177.606 179.518 -1.912 RESID 37 (A): CA 55.169 55.169 54.772 0.397 RESID 37 (A): CB 17.620 17.620 17.948 -0.328 RESID 37 (A): H 7.610 7.610 8.054 -0.444 RESID 38 (A): N 121.594 121.594 120.573 1.021 RESID 38 (A): HA 4.103 4.103 4.100 0.003 RESID 38 (A): C 178.452 178.452 178.960 -0.508 RESID 38 (A): CA 54.855 54.855 54.517 0.338 RESID 38 (A): CB 18.060 18.060 18.257 -0.197 RESID 38 (A): H 7.665 7.665 8.493 -0.828 RESID 39 (C): N 119.263 119.263 118.096 1.167 RESID 39 (C): HA 3.731 3.731 3.817 -0.086 RESID 39 (C): C 173.860 173.860 176.733 -2.873 RESID 39 (C): CA 63.823 63.823 62.673 1.150 RESID 39 (C): CB 27.225 27.225 27.159 0.066 RESID 39 (C): H 8.766 8.766 8.521 0.245 RESID 40 (R): N 119.658 119.658 119.332 0.326 RESID 40 (R): HA 3.898 3.898 3.879 0.019 RESID 40 (R): C 176.108 176.108 178.560 -2.452 RESID 40 (R): CA 60.482 60.482 59.740 0.742 RESID 40 (R): CB 29.864 29.864 29.686 0.178 RESID 40 (R): H 8.327 8.327 8.299 0.028 RESID 41 (E): N 119.358 119.358 118.001 1.357 RESID 41 (E): HA 4.099 4.099 3.812 0.287 RESID 41 (E): C 171.786 171.786 178.838 -7.052 RESID 41 (E): CA 59.213 59.213 59.324 -0.111 RESID 41 (E): CB 29.277 29.277 29.038 0.239 RESID 41 (E): H 7.929 7.929 7.663 0.266 RESID 42 (E): N 121.281 121.281 119.251 2.030 RESID 42 (E): HA 4.223 4.223 4.109 0.114 RESID 42 (E): C 173.408 173.408 178.940 -5.532 RESID 42 (E): CA 58.319 58.319 58.455 -0.135 RESID 42 (E): CB 28.215 28.215 29.327 -1.112 RESID 42 (E): H 7.945 7.945 7.589 0.356 RESID 43 (F): N 119.271 119.271 121.297 -2.026 RESID 43 (F): HA 4.077 4.077 4.031 0.046 RESID 43 (F): C 175.299 175.299 177.404 -2.105 RESID 43 (F): CA 61.549 61.549 62.210 -0.661 RESID 43 (F): CB 39.134 39.134 39.062 0.072 RESID 43 (F): H 8.624 8.624 8.279 0.345 RESID 44 (H): N 116.374 116.374 115.800 0.574 RESID 44 (H): HA 4.266 4.266 4.235 0.031 RESID 44 (H): C 174.771 174.771 177.904 -3.133 RESID 44 (H): CA 59.343 59.343 58.887 0.456 RESID 44 (H): CB 29.488 29.488 29.653 -0.165 RESID 44 (H): H 7.976 7.976 8.170 -0.194 RESID 45 (R): N 120.170 120.170 118.199 1.971 RESID 45 (R): HA 3.946 3.946 4.055 -0.109 RESID 45 (R): C 176.310 176.310 178.556 -2.246 RESID 45 (R): CA 59.206 59.206 59.338 -0.132 RESID 45 (R): CB 30.388 30.388 29.890 0.498 RESID 45 (R): H 8.166 8.166 7.972 0.194 RESID 46 (R): N 116.229 116.229 119.229 -3.000 RESID 46 (R): HA 4.065 4.065 4.123 -0.058 RESID 46 (R): C 176.046 176.046 178.528 -2.482 RESID 46 (R): CA 57.691 57.691 57.652 0.039 RESID 46 (R): CB 30.248 30.248 29.135 1.113 RESID 46 (R): H 7.764 7.764 7.476 0.288 RESID 47 (L): N 119.010 119.010 119.773 -0.763 RESID 47 (L): HA 4.135 4.135 3.960 0.175 RESID 47 (L): CA 55.957 55.957 57.834 -1.877 RESID 47 (L): CB 42.024 42.024 41.366 0.658 RESID 47 (L): H 7.557 7.557 7.633 -0.076 RESID 48 (K): N 119.277 119.277 120.315 -1.038 RESID 48 (K): HA 4.075 4.075 4.045 0.030 RESID 48 (K): C 176.354 176.354 178.819 -2.465 RESID 48 (K): CA 56.655 56.655 59.429 -2.774 RESID 48 (K): CB 32.410 32.410 32.435 -0.025 RESID 48 (K): H 7.662 7.662 7.576 0.086 RESID 49 (V): N 119.095 119.095 120.306 -1.211 RESID 49 (V): HA 3.972 3.972 4.030 -0.058 RESID 49 (V): C 174.195 174.195 175.335 -1.140 RESID 49 (V): CA 62.214 62.214 63.501 -1.287 RESID 49 (V): CB 32.747 32.747 29.663 3.084 RESID 49 (V): H 7.688 7.688 7.830 -0.142 RESID 50 (Y): N 123.606 123.606 118.860 4.746 RESID 50 (Y): HA 4.482 4.482 4.641 -0.159 RESID 50 (Y): CA 57.855 57.855 57.728 0.127 RESID 50 (Y): CB 38.721 38.721 40.118 -1.397 RESID 50 (Y): H 8.164 8.164 8.047 0.117 N HA C CA CB H RESID 11 (K): -1.377 -0.200 -2.266 -0.161 -0.806 0.266 RESID 12 (K): -0.161 0.202 -2.817 0.764 0.709 0.191 RESID 13 (Y): 1.468 -0.281 -2.791 0.377 -0.760 0.260 RESID 14 (D): -2.488 -0.276 -2.851 -1.283 -0.986 -0.137 RESID 15 (L): -1.622 -1.356 -1.839 -0.533 -0.640 0.203 RESID 16 (S): -0.696 -0.098 -1.628 0.564 -0.838 0.026 RESID 17 (K): -2.564 -0.144 -0.107 -0.587 -2.261 0.201 RESID 18 (W): -0.418 -0.169 0.080 1.325 -3.489 -0.590 RESID 19 (K): 1.703 -0.137 -2.100 0.742 -0.548 1.157 RESID 20 (Y): -1.982 -0.012 -2.502 0.472 -0.270 0.036 RESID 21 (A): -3.551 -0.294 -3.116 0.455 0.633 0.398 RESID 22 (E): -4.141 0.001 -1.988 -1.039 0.529 -1.630 RESID 23 (L): 2.390 0.050 -4.857 0.358 1.460 -1.098 RESID 24 (R): -1.138 -0.248 -3.244 0.097 0.159 0.550 RESID 25 (D): -1.414 -0.040 -2.018 -0.279 -0.413 -0.137 RESID 26 (T): 2.014 -0.111 -3.410 0.774 -0.751 -0.467 RESID 27 (I): 3.483 -0.240 -2.118 0.627 -0.184 0.692 RESID 28 (N): -0.653 -0.106 -1.324 0.471 -0.395 -0.130 RESID 29 (T): -0.928 0.186 -2.713 0.306 1.909 0.189 RESID 30 (S): -0.205 -0.279 -0.577 1.237 -0.169 0.111 RESID 31 (C): 1.450 0.121 -1.471 -1.813 -0.656 0.308 RESID 32 (D): -2.340 -0.067 -3.435 -1.000 -1.974 0.304 RESID 33 (I): 2.086 -0.256 -0.484 1.599 0.860 -0.102 RESID 34 (E): 2.190 -0.229 -1.910 1.390 0.313 0.321 RESID 35 (L): 3.006 -0.309 -2.719 -0.646 -0.705 -0.189 RESID 36 (L): 1.852 -0.088 -2.759 0.426 1.494 0.891 RESID 37 (A): -0.729 0.050 -1.912 0.397 -0.328 -0.444 RESID 38 (A): 1.021 0.003 -0.508 0.338 -0.197 -0.828 RESID 39 (C): 1.167 -0.086 -2.873 1.150 0.066 0.245 RESID 40 (R): 0.326 0.019 -2.452 0.742 0.178 0.028 RESID 41 (E): 1.357 0.287 -7.052 -0.111 0.239 0.266 RESID 42 (E): 2.030 0.114 -5.532 -0.135 -1.112 0.356 RESID 43 (F): -2.026 0.046 -2.105 -0.661 0.072 0.345 RESID 44 (H): 0.574 0.031 -3.133 0.456 -0.165 -0.194 RESID 45 (R): 1.971 -0.109 -2.246 -0.132 0.498 0.194 RESID 46 (R): -3.000 -0.058 -2.482 0.039 1.113 0.288 RESID 47 (L): -0.763 0.175 ----- -1.877 0.658 -0.076 RESID 48 (K): -1.038 0.030 -2.465 -2.774 -0.025 0.086 RESID 49 (V): -1.211 -0.058 -1.140 -1.287 3.084 -0.142 RESID 50 (Y): 4.746 -0.159 ----- 0.127 -1.397 0.117 DATA CS_STAT_INFO N RMS: 2.120 ppm Count: 41 Average Difference: 0.099 +/- 2.144 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 41 Average Difference: 0.096 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 2.737 ppm Count: 39 Average Difference: 2.387 +/- 1.358 ppm DATA CS_STAT_INFO CA RMS: 0.943 ppm Count: 41 Average Difference: 0.004 +/- 0.955 ppm DATA CS_STAT_INFO CB RMS: 1.152 ppm Count: 41 Average Difference: 0.084 +/- 1.163 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 41 Average Difference: -0.045 +/- 0.489 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 10 (T): N 114.351 114.351 114.640 -0.289 RESID 10 (T): HA 4.241 4.241 4.181 0.060 RESID 10 (T): C 171.741 171.741 173.589 -1.848 RESID 10 (T): CA 62.002 62.002 62.217 -0.214 RESID 10 (T): CB 69.796 69.796 69.338 0.458 RESID 10 (T): H 8.114 8.114 7.938 0.176 RESID 11 (K): N 124.677 124.677 120.591 4.086 RESID 11 (K): HA 4.164 4.164 4.442 -0.278 RESID 11 (K): C 172.964 172.964 175.027 -2.063 RESID 11 (K): CA 56.122 56.122 55.329 0.793 RESID 11 (K): CB 32.819 32.819 33.313 -0.494 RESID 11 (K): H 8.436 8.436 8.081 0.355 RESID 12 (K): N 123.337 123.337 120.518 2.819 RESID 12 (K): HA 4.093 4.093 4.038 0.055 RESID 12 (K): C 173.147 173.147 175.500 -2.353 RESID 12 (K): CA 56.327 56.327 55.650 0.677 RESID 12 (K): CB 33.223 33.223 32.838 0.385 RESID 12 (K): H 8.239 8.239 7.622 0.617 RESID 13 (Y): N 119.233 119.233 118.283 0.950 RESID 13 (Y): HA 4.401 4.401 4.698 -0.297 RESID 13 (Y): C 172.016 172.016 175.628 -3.612 RESID 13 (Y): CA 57.325 57.325 57.073 0.252 RESID 13 (Y): CB 39.864 39.864 41.153 -1.288 RESID 13 (Y): H 8.274 8.274 8.296 -0.022 RESID 14 (D): N 120.486 120.486 123.282 -2.796 RESID 14 (D): HA 4.677 4.677 4.928 -0.251 RESID 14 (D): C 173.276 173.276 176.254 -2.978 RESID 14 (D): CA 52.719 52.719 54.203 -1.484 RESID 14 (D): CB 40.205 40.205 41.354 -1.149 RESID 14 (D): H 8.603 8.603 8.769 -0.166 RESID 15 (L): N 126.405 126.405 125.574 0.831 RESID 15 (L): HA 3.765 3.765 5.042 -1.277 RESID 15 (L): C 175.592 175.592 177.196 -1.604 RESID 15 (L): CA 53.255 53.255 54.227 -0.972 RESID 15 (L): CB 39.967 39.967 41.328 -1.361 RESID 15 (L): H 8.901 8.901 8.589 0.312 RESID 16 (S): N 116.540 116.540 116.465 0.075 RESID 16 (S): HA 4.100 4.100 4.286 -0.186 RESID 16 (S): C 173.247 173.247 174.894 -1.647 RESID 16 (S): CA 61.720 61.720 60.407 1.313 RESID 16 (S): CB 62.797 62.797 63.162 -0.365 RESID 16 (S): H 8.112 8.112 8.280 -0.168 RESID 17 (K): N 118.008 118.008 118.537 -0.529 RESID 17 (K): HA 4.501 4.501 4.621 -0.120 RESID 17 (K): C 175.079 175.079 175.131 -0.052 RESID 17 (K): CA 55.267 55.267 56.300 -1.033 RESID 17 (K): CB 31.977 31.977 34.484 -2.507 RESID 17 (K): H 8.521 8.521 7.767 0.754 RESID 18 (W): N 122.041 122.041 122.721 -0.680 RESID 18 (W): HA 4.578 4.578 4.925 -0.347 RESID 18 (W): C 174.862 174.862 175.491 -0.629 RESID 18 (W): CA 58.371 58.371 57.040 1.331 RESID 18 (W): CB 28.544 28.544 32.562 -4.018 RESID 18 (W): H 7.853 7.853 8.626 -0.773 RESID 19 (K): N 123.185 123.185 121.094 2.091 RESID 19 (K): HA 4.535 4.535 4.697 -0.162 RESID 19 (K): C 175.094 175.094 177.081 -1.987 RESID 19 (K): CA 55.427 55.427 55.172 0.254 RESID 19 (K): CB 33.120 33.120 33.810 -0.690 RESID 19 (K): H 9.544 9.544 8.464 1.080 RESID 20 (Y): N 124.291 124.291 125.507 -1.216 RESID 20 (Y): HA 4.025 4.025 4.034 -0.009 RESID 20 (Y): C 174.531 174.531 177.213 -2.682 RESID 20 (Y): CA 63.149 63.149 62.472 0.676 RESID 20 (Y): CB 38.153 38.153 38.366 -0.213 RESID 20 (Y): H 9.266 9.266 9.235 0.031 RESID 21 (A): N 117.781 117.781 121.406 -3.625 RESID 21 (A): HA 3.873 3.873 4.378 -0.505 RESID 21 (A): C 176.314 176.314 179.610 -3.296 RESID 21 (A): CA 55.335 55.335 55.062 0.273 RESID 21 (A): CB 18.703 18.703 17.902 0.801 RESID 21 (A): H 8.986 8.986 8.508 0.478 RESID 22 (E): N 115.218 115.218 119.464 -4.246 RESID 22 (E): HA 4.119 4.119 4.186 -0.067 RESID 22 (E): C 177.380 177.380 179.423 -2.043 RESID 22 (E): CA 58.479 58.479 59.403 -0.923 RESID 22 (E): CB 29.870 29.870 29.300 0.570 RESID 22 (E): H 6.854 6.854 8.494 -1.640 RESID 23 (L): N 122.132 122.132 119.515 2.617 RESID 23 (L): HA 4.156 4.156 4.008 0.148 RESID 23 (L): C 174.830 174.830 179.851 -5.021 RESID 23 (L): CA 58.522 58.522 58.273 0.249 RESID 23 (L): CB 43.119 43.119 41.646 1.473 RESID 23 (L): H 7.909 7.909 9.025 -1.116 RESID 24 (R): N 118.051 118.051 118.772 -0.721 RESID 24 (R): HA 3.637 3.637 3.947 -0.310 RESID 24 (R): C 175.240 175.240 178.178 -2.938 RESID 24 (R): CA 58.976 58.976 58.754 0.222 RESID 24 (R): CB 29.862 29.862 29.891 -0.029 RESID 24 (R): H 8.250 8.250 7.629 0.621 RESID 25 (D): N 118.179 118.179 118.829 -0.650 RESID 25 (D): HA 4.385 4.385 4.468 -0.083 RESID 25 (D): C 176.554 176.554 178.007 -1.453 RESID 25 (D): CA 57.356 57.356 57.373 -0.017 RESID 25 (D): CB 40.042 40.042 40.843 -0.801 RESID 25 (D): H 8.507 8.507 8.496 0.011 RESID 26 (T): N 118.299 118.299 115.658 2.641 RESID 26 (T): HA 3.891 3.891 4.006 -0.115 RESID 26 (T): C 173.365 173.365 176.691 -3.326 RESID 26 (T): CA 67.787 67.787 66.861 0.926 RESID 26 (T): CB 68.120 68.120 68.855 -0.735 RESID 26 (T): H 7.918 7.918 8.433 -0.515 RESID 27 (I): N 122.576 122.576 119.516 3.060 RESID 27 (I): HA 3.625 3.625 3.789 -0.164 RESID 27 (I): C 174.485 174.485 176.539 -2.054 RESID 27 (I): CA 64.711 64.711 64.432 0.279 RESID 27 (I): CB 37.527 37.527 37.597 -0.070 RESID 27 (I): H 8.159 8.159 7.403 0.756 RESID 28 (N): N 115.118 115.118 115.716 -0.598 RESID 28 (N): HA 4.615 4.615 4.714 -0.099 RESID 28 (N): C 173.902 173.902 175.225 -1.323 RESID 28 (N): CA 54.460 54.460 54.070 0.390 RESID 28 (N): CB 39.230 39.230 39.541 -0.311 RESID 28 (N): H 7.713 7.713 7.923 -0.210 RESID 29 (T): N 107.730 107.730 109.433 -1.703 RESID 29 (T): HA 4.600 4.600 4.415 0.185 RESID 29 (T): C 172.290 172.290 174.947 -2.657 RESID 29 (T): CA 62.595 62.595 62.470 0.125 RESID 29 (T): CB 72.291 72.291 70.305 1.986 RESID 29 (T): H 7.587 7.587 7.430 0.157 RESID 30 (S): N 117.784 117.784 117.760 0.024 RESID 30 (S): HA 4.296 4.296 4.537 -0.241 RESID 30 (S): C 172.473 172.473 173.089 -0.616 RESID 30 (S): CA 59.618 59.618 58.758 0.860 RESID 30 (S): CB 64.402 64.402 64.312 0.090 RESID 30 (S): H 8.698 8.698 8.270 0.428 RESID 31 (C): N 121.196 121.196 119.440 1.756 RESID 31 (C): HA 4.787 4.787 4.631 0.156 RESID 31 (C): C 170.861 170.861 172.529 -1.668 RESID 31 (C): CA 57.372 57.372 59.156 -1.784 RESID 31 (C): CB 28.364 28.364 29.038 -0.674 RESID 31 (C): H 8.713 8.713 8.374 0.339 RESID 32 (D): N 124.610 124.610 124.878 -0.268 RESID 32 (D): HA 4.613 4.613 4.851 -0.238 RESID 32 (D): C 172.541 172.541 174.861 -2.320 RESID 32 (D): CA 53.185 53.185 53.806 -0.621 RESID 32 (D): CB 41.137 41.137 43.343 -2.206 RESID 32 (D): H 8.542 8.542 8.067 0.475 RESID 33 (I): N 125.134 125.134 121.555 3.579 RESID 33 (I): HA 3.686 3.686 4.093 -0.407 RESID 33 (I): C 175.743 175.743 176.147 -0.404 RESID 33 (I): CA 64.710 64.710 62.661 2.049 RESID 33 (I): CB 37.815 37.815 37.504 0.311 RESID 33 (I): H 8.459 8.459 8.561 -0.102 RESID 34 (E): N 121.097 121.097 120.171 0.926 RESID 34 (E): HA 4.131 4.131 4.252 -0.121 RESID 34 (E): C 176.406 176.406 178.084 -1.678 RESID 34 (E): CA 59.333 59.333 58.197 1.136 RESID 34 (E): CB 29.675 29.675 30.377 -0.702 RESID 34 (E): H 8.177 8.177 7.824 0.353 RESID 35 (L): N 124.890 124.890 120.976 3.914 RESID 35 (L): HA 3.611 3.611 3.851 -0.240 RESID 35 (L): C 176.399 176.399 178.800 -2.401 RESID 35 (L): CA 57.068 57.068 57.867 -0.799 RESID 35 (L): CB 40.910 40.910 41.750 -0.840 RESID 35 (L): H 7.831 7.831 7.769 0.062 RESID 36 (L): N 120.493 120.493 118.693 1.800 RESID 36 (L): HA 3.659 3.659 3.722 -0.063 RESID 36 (L): C 176.280 176.280 178.925 -2.645 RESID 36 (L): CA 58.615 58.615 58.137 0.478 RESID 36 (L): CB 42.469 42.469 40.965 1.504 RESID 36 (L): H 8.843 8.843 7.479 1.364 RESID 37 (A): N 119.956 119.956 120.532 -0.576 RESID 37 (A): HA 3.997 3.997 3.959 0.038 RESID 37 (A): C 177.606 177.606 179.474 -1.868 RESID 37 (A): CA 55.169 55.169 54.725 0.444 RESID 37 (A): CB 17.620 17.620 17.861 -0.241 RESID 37 (A): H 7.610 7.610 8.226 -0.616 RESID 38 (A): N 121.594 121.594 121.430 0.164 RESID 38 (A): HA 4.103 4.103 4.383 -0.280 RESID 38 (A): C 178.452 178.452 178.863 -0.411 RESID 38 (A): CA 54.855 54.855 54.227 0.628 RESID 38 (A): CB 18.060 18.060 18.471 -0.411 RESID 38 (A): H 7.665 7.665 8.177 -0.512 RESID 39 (C): N 119.263 119.263 117.976 1.287 RESID 39 (C): HA 3.731 3.731 3.793 -0.062 RESID 39 (C): C 173.860 173.860 176.564 -2.704 RESID 39 (C): CA 63.823 63.823 62.575 1.248 RESID 39 (C): CB 27.225 27.225 27.740 -0.515 RESID 39 (C): H 8.766 8.766 8.508 0.258 RESID 40 (R): N 119.658 119.658 119.254 0.404 RESID 40 (R): HA 3.898 3.898 3.737 0.161 RESID 40 (R): C 176.108 176.108 178.396 -2.288 RESID 40 (R): CA 60.482 60.482 59.509 0.973 RESID 40 (R): CB 29.864 29.864 29.647 0.217 RESID 40 (R): H 8.327 8.327 8.361 -0.034 RESID 41 (E): N 119.358 119.358 118.016 1.342 RESID 41 (E): HA 4.099 4.099 3.851 0.248 RESID 41 (E): C 171.786 171.786 178.832 -7.046 RESID 41 (E): CA 59.213 59.213 59.438 -0.225 RESID 41 (E): CB 29.277 29.277 29.275 0.002 RESID 41 (E): H 7.929 7.929 7.651 0.278 RESID 42 (E): N 121.281 121.281 119.319 1.962 RESID 42 (E): HA 4.223 4.223 4.101 0.122 RESID 42 (E): C 173.408 173.408 178.861 -5.453 RESID 42 (E): CA 58.319 58.319 58.522 -0.203 RESID 42 (E): CB 28.215 28.215 29.385 -1.170 RESID 42 (E): H 7.945 7.945 7.588 0.357 RESID 43 (F): N 119.271 119.271 120.238 -0.967 RESID 43 (F): HA 4.077 4.077 3.959 0.118 RESID 43 (F): C 175.299 175.299 177.846 -2.547 RESID 43 (F): CA 61.549 61.549 61.793 -0.244 RESID 43 (F): CB 39.134 39.134 39.072 0.062 RESID 43 (F): H 8.624 8.624 8.529 0.095 RESID 44 (H): N 116.374 116.374 115.919 0.455 RESID 44 (H): HA 4.266 4.266 4.413 -0.147 RESID 44 (H): C 174.771 174.771 177.829 -3.058 RESID 44 (H): CA 59.343 59.343 58.214 1.129 RESID 44 (H): CB 29.488 29.488 29.800 -0.312 RESID 44 (H): H 7.976 7.976 8.016 -0.040 RESID 45 (R): N 120.170 120.170 119.349 0.821 RESID 45 (R): HA 3.946 3.946 4.066 -0.120 RESID 45 (R): C 176.310 176.310 178.540 -2.230 RESID 45 (R): CA 59.206 59.206 59.148 0.059 RESID 45 (R): CB 30.388 30.388 29.903 0.485 RESID 45 (R): H 8.166 8.166 8.025 0.141 RESID 46 (R): N 116.229 116.229 119.450 -3.221 RESID 46 (R): HA 4.065 4.065 4.225 -0.160 RESID 46 (R): C 176.046 176.046 178.823 -2.777 RESID 46 (R): CA 57.691 57.691 58.084 -0.393 RESID 46 (R): CB 30.248 30.248 29.308 0.940 RESID 46 (R): H 7.764 7.764 7.544 0.220 RESID 47 (L): N 119.010 119.010 119.264 -0.254 RESID 47 (L): HA 4.135 4.135 4.111 0.025 RESID 47 (L): CA 55.957 55.957 57.263 -1.306 RESID 47 (L): CB 42.024 42.024 41.258 0.766 RESID 47 (L): H 7.557 7.557 7.693 -0.136 RESID 48 (K): N 119.277 119.277 118.623 0.654 RESID 48 (K): HA 4.075 4.075 4.072 0.003 RESID 48 (K): C 176.354 176.354 176.957 -0.603 RESID 48 (K): CA 56.655 56.655 58.695 -2.040 RESID 48 (K): CB 32.410 32.410 32.726 -0.316 RESID 48 (K): H 7.662 7.662 7.403 0.259 RESID 49 (V): N 119.095 119.095 117.118 1.977 RESID 49 (V): HA 3.972 3.972 3.843 0.129 RESID 49 (V): C 174.195 174.195 175.399 -1.204 RESID 49 (V): CA 62.214 62.214 61.815 0.399 RESID 49 (V): CB 32.747 32.747 31.948 0.799 RESID 49 (V): H 7.688 7.688 7.374 0.314 RESID 50 (Y): N 123.606 123.606 114.839 8.767 RESID 50 (Y): HA 4.482 4.482 4.059 0.423 RESID 50 (Y): CA 57.855 57.855 58.386 -0.532 RESID 50 (Y): CB 38.721 38.721 35.927 2.794 RESID 50 (Y): H 8.164 8.164 7.575 0.589 N HA C CA CB H RESID 11 (K): 4.086 -0.278 -2.063 0.793 -0.494 0.355 RESID 12 (K): 2.819 0.055 -2.353 0.677 0.385 0.617 RESID 13 (Y): 0.950 -0.297 -3.612 0.252 -1.288 -0.022 RESID 14 (D): -2.796 -0.251 -2.978 -1.484 -1.149 -0.166 RESID 15 (L): 0.831 -1.277 -1.604 -0.972 -1.361 0.312 RESID 16 (S): 0.075 -0.186 -1.647 1.313 -0.365 -0.168 RESID 17 (K): -0.529 -0.120 -0.052 -1.033 -2.507 0.754 RESID 18 (W): -0.680 -0.347 -0.629 1.331 -4.018 -0.773 RESID 19 (K): 2.091 -0.162 -1.987 0.254 -0.690 1.080 RESID 20 (Y): -1.216 -0.009 -2.682 0.676 -0.213 0.031 RESID 21 (A): -3.625 -0.505 -3.296 0.273 0.801 0.478 RESID 22 (E): -4.246 -0.067 -2.043 -0.923 0.570 -1.640 RESID 23 (L): 2.617 0.148 -5.021 0.249 1.473 -1.116 RESID 24 (R): -0.721 -0.310 -2.938 0.222 -0.029 0.621 RESID 25 (D): -0.650 -0.083 -1.453 -0.017 -0.801 0.011 RESID 26 (T): 2.641 -0.115 -3.326 0.926 -0.735 -0.515 RESID 27 (I): 3.060 -0.164 -2.054 0.279 -0.070 0.756 RESID 28 (N): -0.598 -0.099 -1.323 0.390 -0.311 -0.210 RESID 29 (T): -1.703 0.185 -2.657 0.125 1.986 0.157 RESID 30 (S): 0.024 -0.241 -0.616 0.860 0.090 0.428 RESID 31 (C): 1.756 0.156 -1.668 -1.784 -0.674 0.339 RESID 32 (D): -0.268 -0.238 -2.320 -0.621 -2.206 0.475 RESID 33 (I): 3.579 -0.407 -0.404 2.049 0.311 -0.102 RESID 34 (E): 0.926 -0.121 -1.678 1.136 -0.702 0.353 RESID 35 (L): 3.914 -0.240 -2.401 -0.799 -0.840 0.062 RESID 36 (L): 1.800 -0.063 -2.645 0.478 1.504 1.364 RESID 37 (A): -0.576 0.038 -1.868 0.444 -0.241 -0.616 RESID 38 (A): 0.164 -0.280 -0.411 0.628 -0.411 -0.512 RESID 39 (C): 1.287 -0.062 -2.704 1.248 -0.515 0.258 RESID 40 (R): 0.404 0.161 -2.288 0.973 0.217 -0.034 RESID 41 (E): 1.342 0.248 -7.046 -0.225 0.002 0.278 RESID 42 (E): 1.962 0.122 -5.453 -0.203 -1.170 0.357 RESID 43 (F): -0.967 0.118 -2.547 -0.244 0.062 0.095 RESID 44 (H): 0.455 -0.147 -3.058 1.129 -0.312 -0.040 RESID 45 (R): 0.821 -0.120 -2.230 0.059 0.485 0.141 RESID 46 (R): -3.221 -0.160 -2.777 -0.393 0.940 0.220 RESID 47 (L): -0.254 0.025 ----- -1.306 0.766 -0.136 RESID 48 (K): 0.654 0.003 -0.603 -2.040 -0.316 0.259 RESID 49 (V): 1.977 0.129 -1.204 0.399 0.799 0.314 RESID 50 (Y): 8.767 0.423 ----- -0.532 2.794 0.589 DATA CS_STAT_INFO N RMS: 2.399 ppm Count: 41 Average Difference: -0.650 +/- 2.338 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 41 Average Difference: 0.109 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 2.666 ppm Count: 39 Average Difference: 2.295 +/- 1.376 ppm DATA CS_STAT_INFO CA RMS: 0.900 ppm Count: 41 Average Difference: -0.107 +/- 0.905 ppm DATA CS_STAT_INFO CB RMS: 1.190 ppm Count: 41 Average Difference: 0.190 +/- 1.189 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 41 Average Difference: -0.118 +/- 0.547 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 10 (T): N 114.351 114.351 114.365 -0.014 RESID 10 (T): HA 4.241 4.241 4.473 -0.232 RESID 10 (T): C 171.741 171.741 172.248 -0.507 RESID 10 (T): CA 62.002 62.002 62.612 -0.610 RESID 10 (T): CB 69.796 69.796 70.049 -0.253 RESID 10 (T): H 8.114 8.114 7.674 0.440 RESID 11 (K): N 124.677 124.677 121.474 3.203 RESID 11 (K): HA 4.164 4.164 4.295 -0.131 RESID 11 (K): C 172.964 172.964 174.327 -1.363 RESID 11 (K): CA 56.122 56.122 56.134 -0.012 RESID 11 (K): CB 32.819 32.819 33.278 -0.459 RESID 11 (K): H 8.436 8.436 8.176 0.260 RESID 12 (K): N 123.337 123.337 123.185 0.152 RESID 12 (K): HA 4.093 4.093 3.782 0.311 RESID 12 (K): C 173.147 173.147 174.906 -1.759 RESID 12 (K): CA 56.327 56.327 56.568 -0.241 RESID 12 (K): CB 33.223 33.223 32.601 0.622 RESID 12 (K): H 8.239 8.239 8.029 0.210 RESID 13 (Y): N 119.233 119.233 116.374 2.859 RESID 13 (Y): HA 4.401 4.401 4.641 -0.240 RESID 13 (Y): C 172.016 172.016 174.575 -2.559 RESID 13 (Y): CA 57.325 57.325 57.006 0.319 RESID 13 (Y): CB 39.864 39.864 41.240 -1.376 RESID 13 (Y): H 8.274 8.274 7.826 0.448 RESID 14 (D): N 120.486 120.486 120.981 -0.495 RESID 14 (D): HA 4.677 4.677 4.918 -0.241 RESID 14 (D): C 173.276 173.276 176.416 -3.140 RESID 14 (D): CA 52.719 52.719 53.705 -0.986 RESID 14 (D): CB 40.205 40.205 40.926 -0.721 RESID 14 (D): H 8.603 8.603 8.734 -0.131 RESID 15 (L): N 126.405 126.405 125.020 1.385 RESID 15 (L): HA 3.765 3.765 5.054 -1.289 RESID 15 (L): C 175.592 175.592 177.218 -1.626 RESID 15 (L): CA 53.255 53.255 54.369 -1.114 RESID 15 (L): CB 39.967 39.967 40.683 -0.716 RESID 15 (L): H 8.901 8.901 8.692 0.209 RESID 16 (S): N 116.540 116.540 116.137 0.403 RESID 16 (S): HA 4.100 4.100 4.201 -0.101 RESID 16 (S): C 173.247 173.247 174.100 -0.853 RESID 16 (S): CA 61.720 61.720 61.010 0.710 RESID 16 (S): CB 62.797 62.797 63.395 -0.598 RESID 16 (S): H 8.112 8.112 8.690 -0.578 RESID 17 (K): N 118.008 118.008 118.171 -0.163 RESID 17 (K): HA 4.501 4.501 4.575 -0.074 RESID 17 (K): C 175.079 175.079 175.039 0.040 RESID 17 (K): CA 55.267 55.267 56.367 -1.100 RESID 17 (K): CB 31.977 31.977 34.380 -2.403 RESID 17 (K): H 8.521 8.521 7.833 0.688 RESID 18 (W): N 122.041 122.041 122.168 -0.127 RESID 18 (W): HA 4.578 4.578 4.867 -0.289 RESID 18 (W): C 174.862 174.862 175.177 -0.315 RESID 18 (W): CA 58.371 58.371 56.849 1.522 RESID 18 (W): CB 28.544 28.544 32.649 -4.105 RESID 18 (W): H 7.853 7.853 8.435 -0.582 RESID 19 (K): N 123.185 123.185 120.617 2.568 RESID 19 (K): HA 4.535 4.535 4.676 -0.141 RESID 19 (K): C 175.094 175.094 177.014 -1.920 RESID 19 (K): CA 55.427 55.427 55.038 0.389 RESID 19 (K): CB 33.120 33.120 34.370 -1.250 RESID 19 (K): H 9.544 9.544 8.268 1.276 RESID 20 (Y): N 124.291 124.291 125.213 -0.922 RESID 20 (Y): HA 4.025 4.025 4.051 -0.026 RESID 20 (Y): C 174.531 174.531 177.192 -2.661 RESID 20 (Y): CA 63.149 63.149 62.622 0.527 RESID 20 (Y): CB 38.153 38.153 38.288 -0.135 RESID 20 (Y): H 9.266 9.266 9.185 0.081 RESID 21 (A): N 117.781 117.781 121.155 -3.374 RESID 21 (A): HA 3.873 3.873 4.120 -0.247 RESID 21 (A): C 176.314 176.314 179.658 -3.344 RESID 21 (A): CA 55.335 55.335 55.252 0.083 RESID 21 (A): CB 18.703 18.703 17.666 1.037 RESID 21 (A): H 8.986 8.986 8.573 0.413 RESID 22 (E): N 115.218 115.218 119.141 -3.923 RESID 22 (E): HA 4.119 4.119 4.123 -0.004 RESID 22 (E): C 177.380 177.380 179.357 -1.977 RESID 22 (E): CA 58.479 58.479 59.396 -0.917 RESID 22 (E): CB 29.870 29.870 29.351 0.519 RESID 22 (E): H 6.854 6.854 8.444 -1.590 RESID 23 (L): N 122.132 122.132 120.267 1.865 RESID 23 (L): HA 4.156 4.156 4.120 0.036 RESID 23 (L): C 174.830 174.830 179.732 -4.902 RESID 23 (L): CA 58.522 58.522 58.320 0.202 RESID 23 (L): CB 43.119 43.119 41.719 1.400 RESID 23 (L): H 7.909 7.909 9.028 -1.119 RESID 24 (R): N 118.051 118.051 118.595 -0.544 RESID 24 (R): HA 3.637 3.637 3.883 -0.246 RESID 24 (R): C 175.240 175.240 178.337 -3.097 RESID 24 (R): CA 58.976 58.976 58.795 0.181 RESID 24 (R): CB 29.862 29.862 29.628 0.234 RESID 24 (R): H 8.250 8.250 7.997 0.253 RESID 25 (D): N 118.179 118.179 118.754 -0.575 RESID 25 (D): HA 4.385 4.385 4.431 -0.046 RESID 25 (D): C 176.554 176.554 178.579 -2.025 RESID 25 (D): CA 57.356 57.356 57.245 0.111 RESID 25 (D): CB 40.042 40.042 40.819 -0.777 RESID 25 (D): H 8.507 8.507 8.419 0.088 RESID 26 (T): N 118.299 118.299 118.360 -0.061 RESID 26 (T): HA 3.891 3.891 3.972 -0.081 RESID 26 (T): C 173.365 173.365 176.589 -3.224 RESID 26 (T): CA 67.787 67.787 66.729 1.058 RESID 26 (T): CB 68.120 68.120 68.999 -0.879 RESID 26 (T): H 7.918 7.918 8.482 -0.564 RESID 27 (I): N 122.576 122.576 118.481 4.095 RESID 27 (I): HA 3.625 3.625 3.802 -0.177 RESID 27 (I): C 174.485 174.485 176.485 -2.000 RESID 27 (I): CA 64.711 64.711 64.393 0.318 RESID 27 (I): CB 37.527 37.527 37.685 -0.158 RESID 27 (I): H 8.159 8.159 7.467 0.692 RESID 28 (N): N 115.118 115.118 115.232 -0.114 RESID 28 (N): HA 4.615 4.615 4.778 -0.163 RESID 28 (N): C 173.902 173.902 174.973 -1.071 RESID 28 (N): CA 54.460 54.460 53.443 1.017 RESID 28 (N): CB 39.230 39.230 39.276 -0.046 RESID 28 (N): H 7.713 7.713 7.765 -0.052 RESID 29 (T): N 107.730 107.730 109.999 -2.269 RESID 29 (T): HA 4.600 4.600 4.438 0.162 RESID 29 (T): C 172.290 172.290 174.481 -2.191 RESID 29 (T): CA 62.595 62.595 62.650 -0.055 RESID 29 (T): CB 72.291 72.291 70.354 1.937 RESID 29 (T): H 7.587 7.587 7.693 -0.106 RESID 30 (S): N 117.784 117.784 117.806 -0.022 RESID 30 (S): HA 4.296 4.296 4.594 -0.298 RESID 30 (S): C 172.473 172.473 173.007 -0.534 RESID 30 (S): CA 59.618 59.618 58.444 1.174 RESID 30 (S): CB 64.402 64.402 64.236 0.166 RESID 30 (S): H 8.698 8.698 8.503 0.195 RESID 31 (C): N 121.196 121.196 119.462 1.734 RESID 31 (C): HA 4.787 4.787 4.673 0.114 RESID 31 (C): C 170.861 170.861 172.377 -1.516 RESID 31 (C): CA 57.372 57.372 59.235 -1.863 RESID 31 (C): CB 28.364 28.364 28.712 -0.348 RESID 31 (C): H 8.713 8.713 8.318 0.395 RESID 32 (D): N 124.610 124.610 126.735 -2.125 RESID 32 (D): HA 4.613 4.613 4.771 -0.158 RESID 32 (D): C 172.541 172.541 175.765 -3.224 RESID 32 (D): CA 53.185 53.185 54.140 -0.955 RESID 32 (D): CB 41.137 41.137 43.164 -2.027 RESID 32 (D): H 8.542 8.542 8.206 0.336 RESID 33 (I): N 125.134 125.134 122.630 2.504 RESID 33 (I): HA 3.686 3.686 3.885 -0.199 RESID 33 (I): C 175.743 175.743 176.169 -0.426 RESID 33 (I): CA 64.710 64.710 63.184 1.526 RESID 33 (I): CB 37.815 37.815 37.917 -0.102 RESID 33 (I): H 8.459 8.459 8.541 -0.082 RESID 34 (E): N 121.097 121.097 119.282 1.815 RESID 34 (E): HA 4.131 4.131 4.174 -0.043 RESID 34 (E): C 176.406 176.406 178.108 -1.702 RESID 34 (E): CA 59.333 59.333 58.382 0.951 RESID 34 (E): CB 29.675 29.675 30.225 -0.550 RESID 34 (E): H 8.177 8.177 7.941 0.236 RESID 35 (L): N 124.890 124.890 121.514 3.376 RESID 35 (L): HA 3.611 3.611 3.847 -0.236 RESID 35 (L): C 176.399 176.399 178.934 -2.535 RESID 35 (L): CA 57.068 57.068 57.665 -0.597 RESID 35 (L): CB 40.910 40.910 41.566 -0.656 RESID 35 (L): H 7.831 7.831 7.998 -0.167 RESID 36 (L): N 120.493 120.493 118.615 1.878 RESID 36 (L): HA 3.659 3.659 3.726 -0.067 RESID 36 (L): C 176.280 176.280 178.949 -2.669 RESID 36 (L): CA 58.615 58.615 58.198 0.417 RESID 36 (L): CB 42.469 42.469 40.977 1.492 RESID 36 (L): H 8.843 8.843 7.712 1.131 RESID 37 (A): N 119.956 119.956 120.517 -0.561 RESID 37 (A): HA 3.997 3.997 3.938 0.059 RESID 37 (A): C 177.606 177.606 179.495 -1.889 RESID 37 (A): CA 55.169 55.169 54.772 0.397 RESID 37 (A): CB 17.620 17.620 17.873 -0.253 RESID 37 (A): H 7.610 7.610 8.187 -0.577 RESID 38 (A): N 121.594 121.594 121.339 0.255 RESID 38 (A): HA 4.103 4.103 4.396 -0.293 RESID 38 (A): C 178.452 178.452 178.944 -0.492 RESID 38 (A): CA 54.855 54.855 54.160 0.695 RESID 38 (A): CB 18.060 18.060 18.457 -0.397 RESID 38 (A): H 7.665 7.665 8.170 -0.505 RESID 39 (C): N 119.263 119.263 118.088 1.175 RESID 39 (C): HA 3.731 3.731 3.842 -0.111 RESID 39 (C): C 173.860 173.860 176.638 -2.778 RESID 39 (C): CA 63.823 63.823 63.045 0.777 RESID 39 (C): CB 27.225 27.225 27.701 -0.476 RESID 39 (C): H 8.766 8.766 8.533 0.233 RESID 40 (R): N 119.658 119.658 119.252 0.406 RESID 40 (R): HA 3.898 3.898 3.907 -0.009 RESID 40 (R): C 176.108 176.108 178.584 -2.476 RESID 40 (R): CA 60.482 60.482 59.934 0.548 RESID 40 (R): CB 29.864 29.864 29.764 0.100 RESID 40 (R): H 8.327 8.327 8.488 -0.161 RESID 41 (E): N 119.358 119.358 118.293 1.065 RESID 41 (E): HA 4.099 4.099 3.841 0.258 RESID 41 (E): C 171.786 171.786 179.196 -7.410 RESID 41 (E): CA 59.213 59.213 59.437 -0.223 RESID 41 (E): CB 29.277 29.277 29.237 0.040 RESID 41 (E): H 7.929 7.929 7.739 0.190 RESID 42 (E): N 121.281 121.281 119.621 1.660 RESID 42 (E): HA 4.223 4.223 4.123 0.100 RESID 42 (E): C 173.408 173.408 178.704 -5.296 RESID 42 (E): CA 58.319 58.319 58.260 0.059 RESID 42 (E): CB 28.215 28.215 28.959 -0.744 RESID 42 (E): H 7.945 7.945 7.663 0.282 RESID 43 (F): N 119.271 119.271 122.158 -2.887 RESID 43 (F): HA 4.077 4.077 4.074 0.003 RESID 43 (F): C 175.299 175.299 177.391 -2.092 RESID 43 (F): CA 61.549 61.549 62.344 -0.795 RESID 43 (F): CB 39.134 39.134 39.109 0.025 RESID 43 (F): H 8.624 8.624 8.812 -0.188 RESID 44 (H): N 116.374 116.374 115.586 0.788 RESID 44 (H): HA 4.266 4.266 4.259 0.007 RESID 44 (H): C 174.771 174.771 178.033 -3.262 RESID 44 (H): CA 59.343 59.343 58.897 0.446 RESID 44 (H): CB 29.488 29.488 29.739 -0.251 RESID 44 (H): H 7.976 7.976 8.329 -0.353 RESID 45 (R): N 120.170 120.170 118.903 1.267 RESID 45 (R): HA 3.946 3.946 4.192 -0.246 RESID 45 (R): C 176.310 176.310 179.019 -2.709 RESID 45 (R): CA 59.206 59.206 59.047 0.159 RESID 45 (R): CB 30.388 30.388 30.279 0.109 RESID 45 (R): H 8.166 8.166 8.062 0.104 RESID 46 (R): N 116.229 116.229 119.455 -3.226 RESID 46 (R): HA 4.065 4.065 4.018 0.047 RESID 46 (R): C 176.046 176.046 178.773 -2.727 RESID 46 (R): CA 57.691 57.691 57.734 -0.043 RESID 46 (R): CB 30.248 30.248 29.034 1.214 RESID 46 (R): H 7.764 7.764 7.773 -0.009 RESID 47 (L): N 119.010 119.010 119.272 -0.262 RESID 47 (L): HA 4.135 4.135 3.962 0.173 RESID 47 (L): CA 55.957 55.957 57.468 -1.511 RESID 47 (L): CB 42.024 42.024 42.233 -0.209 RESID 47 (L): H 7.557 7.557 7.604 -0.047 RESID 48 (K): N 119.277 119.277 114.576 4.701 RESID 48 (K): HA 4.075 4.075 4.534 -0.459 RESID 48 (K): C 176.354 176.354 174.424 1.930 RESID 48 (K): CA 56.655 56.655 55.608 1.047 RESID 48 (K): CB 32.410 32.410 34.370 -1.960 RESID 48 (K): H 7.662 7.662 7.475 0.187 RESID 49 (V): N 119.095 119.095 118.421 0.674 RESID 49 (V): HA 3.972 3.972 4.712 -0.740 RESID 49 (V): C 174.195 174.195 175.073 -0.878 RESID 49 (V): CA 62.214 62.214 60.103 2.111 RESID 49 (V): CB 32.747 32.747 34.276 -1.529 RESID 49 (V): H 7.688 7.688 8.145 -0.457 RESID 50 (Y): N 123.606 123.606 119.006 4.600 RESID 50 (Y): HA 4.482 4.482 5.085 -0.603 RESID 50 (Y): CA 57.855 57.855 57.536 0.319 RESID 50 (Y): CB 38.721 38.721 37.923 0.798 RESID 50 (Y): H 8.164 8.164 8.652 -0.488 N HA C CA CB H RESID 11 (K): 3.203 -0.131 -1.363 -0.012 -0.459 0.260 RESID 12 (K): 0.152 0.311 -1.759 -0.241 0.622 0.210 RESID 13 (Y): 2.859 -0.240 -2.559 0.319 -1.376 0.448 RESID 14 (D): -0.495 -0.241 -3.140 -0.986 -0.721 -0.131 RESID 15 (L): 1.385 -1.289 -1.626 -1.114 -0.716 0.209 RESID 16 (S): 0.403 -0.101 -0.853 0.710 -0.598 -0.578 RESID 17 (K): -0.163 -0.074 0.040 -1.100 -2.403 0.688 RESID 18 (W): -0.127 -0.289 -0.315 1.522 -4.105 -0.582 RESID 19 (K): 2.568 -0.141 -1.920 0.389 -1.250 1.276 RESID 20 (Y): -0.922 -0.026 -2.661 0.527 -0.135 0.081 RESID 21 (A): -3.374 -0.247 -3.344 0.083 1.037 0.413 RESID 22 (E): -3.923 -0.004 -1.977 -0.917 0.519 -1.590 RESID 23 (L): 1.865 0.036 -4.902 0.202 1.400 -1.119 RESID 24 (R): -0.544 -0.246 -3.097 0.181 0.234 0.253 RESID 25 (D): -0.575 -0.046 -2.025 0.111 -0.777 0.088 RESID 26 (T): -0.061 -0.081 -3.224 1.058 -0.879 -0.564 RESID 27 (I): 4.095 -0.177 -2.000 0.318 -0.158 0.692 RESID 28 (N): -0.114 -0.163 -1.071 1.017 -0.046 -0.052 RESID 29 (T): -2.269 0.162 -2.191 -0.055 1.937 -0.106 RESID 30 (S): -0.022 -0.298 -0.534 1.174 0.166 0.195 RESID 31 (C): 1.734 0.114 -1.516 -1.863 -0.348 0.395 RESID 32 (D): -2.125 -0.158 -3.224 -0.955 -2.027 0.336 RESID 33 (I): 2.504 -0.199 -0.426 1.526 -0.102 -0.082 RESID 34 (E): 1.815 -0.043 -1.702 0.951 -0.550 0.236 RESID 35 (L): 3.376 -0.236 -2.535 -0.597 -0.656 -0.167 RESID 36 (L): 1.878 -0.067 -2.669 0.417 1.492 1.131 RESID 37 (A): -0.561 0.059 -1.889 0.397 -0.253 -0.577 RESID 38 (A): 0.255 -0.293 -0.492 0.695 -0.397 -0.505 RESID 39 (C): 1.175 -0.111 -2.778 0.777 -0.476 0.233 RESID 40 (R): 0.406 -0.009 -2.476 0.548 0.100 -0.161 RESID 41 (E): 1.065 0.258 -7.410 -0.223 0.040 0.190 RESID 42 (E): 1.660 0.100 -5.296 0.059 -0.744 0.282 RESID 43 (F): -2.887 0.003 -2.092 -0.795 0.025 -0.188 RESID 44 (H): 0.788 0.007 -3.262 0.446 -0.251 -0.353 RESID 45 (R): 1.267 -0.246 -2.709 0.159 0.109 0.104 RESID 46 (R): -3.226 0.047 -2.727 -0.043 1.214 -0.009 RESID 47 (L): -0.262 0.173 ----- -1.511 -0.209 -0.047 RESID 48 (K): 4.701 -0.459 1.930 1.047 -1.960 0.187 RESID 49 (V): 0.674 -0.740 -0.878 2.111 -1.529 -0.457 RESID 50 (Y): 4.600 -0.603 ----- 0.319 0.798 -0.488 DATA CS_STAT_INFO N RMS: 2.116 ppm Count: 41 Average Difference: -0.555 +/- 2.068 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 41 Average Difference: 0.144 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 2.648 ppm Count: 39 Average Difference: 2.133 +/- 1.590 ppm DATA CS_STAT_INFO CA RMS: 0.860 ppm Count: 41 Average Difference: -0.147 +/- 0.858 ppm DATA CS_STAT_INFO CB RMS: 1.140 ppm Count: 41 Average Difference: 0.334 +/- 1.104 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 41 Average Difference: -0.015 +/- 0.531 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 10 (T): N 114.351 114.351 113.652 0.699 RESID 10 (T): HA 4.241 4.241 4.511 -0.270 RESID 10 (T): C 171.741 171.741 173.420 -1.679 RESID 10 (T): CA 62.002 62.002 61.523 0.479 RESID 10 (T): CB 69.796 69.796 70.344 -0.548 RESID 10 (T): H 8.114 8.114 8.067 0.047 RESID 11 (K): N 124.677 124.677 122.330 2.347 RESID 11 (K): HA 4.164 4.164 4.417 -0.253 RESID 11 (K): C 172.964 172.964 174.907 -1.943 RESID 11 (K): CA 56.122 56.122 56.745 -0.623 RESID 11 (K): CB 32.819 32.819 33.112 -0.293 RESID 11 (K): H 8.436 8.436 8.357 0.079 RESID 12 (K): N 123.337 123.337 122.661 0.676 RESID 12 (K): HA 4.093 4.093 3.816 0.277 RESID 12 (K): C 173.147 173.147 174.413 -1.266 RESID 12 (K): CA 56.327 56.327 54.627 1.700 RESID 12 (K): CB 33.223 33.223 32.299 0.924 RESID 12 (K): H 8.239 8.239 7.879 0.360 RESID 13 (Y): N 119.233 119.233 119.089 0.144 RESID 13 (Y): HA 4.401 4.401 4.729 -0.328 RESID 13 (Y): C 172.016 172.016 175.266 -3.250 RESID 13 (Y): CA 57.325 57.325 57.123 0.202 RESID 13 (Y): CB 39.864 39.864 40.401 -0.537 RESID 13 (Y): H 8.274 8.274 8.082 0.192 RESID 14 (D): N 120.486 120.486 124.032 -3.546 RESID 14 (D): HA 4.677 4.677 4.911 -0.234 RESID 14 (D): C 173.276 173.276 176.394 -3.118 RESID 14 (D): CA 52.719 52.719 54.111 -1.391 RESID 14 (D): CB 40.205 40.205 41.430 -1.225 RESID 14 (D): H 8.603 8.603 8.794 -0.191 RESID 15 (L): N 126.405 126.405 126.015 0.390 RESID 15 (L): HA 3.765 3.765 4.971 -1.206 RESID 15 (L): C 175.592 175.592 177.272 -1.680 RESID 15 (L): CA 53.255 53.255 54.246 -0.991 RESID 15 (L): CB 39.967 39.967 40.537 -0.570 RESID 15 (L): H 8.901 8.901 8.643 0.258 RESID 16 (S): N 116.540 116.540 115.471 1.069 RESID 16 (S): HA 4.100 4.100 4.264 -0.164 RESID 16 (S): C 173.247 173.247 174.918 -1.671 RESID 16 (S): CA 61.720 61.720 60.391 1.329 RESID 16 (S): CB 62.797 62.797 63.364 -0.567 RESID 16 (S): H 8.112 8.112 8.006 0.106 RESID 17 (K): N 118.008 118.008 118.080 -0.072 RESID 17 (K): HA 4.501 4.501 4.599 -0.098 RESID 17 (K): C 175.079 175.079 175.259 -0.180 RESID 17 (K): CA 55.267 55.267 56.267 -1.000 RESID 17 (K): CB 31.977 31.977 34.141 -2.164 RESID 17 (K): H 8.521 8.521 7.811 0.710 RESID 18 (W): N 122.041 122.041 122.863 -0.822 RESID 18 (W): HA 4.578 4.578 4.838 -0.260 RESID 18 (W): C 174.862 174.862 175.566 -0.704 RESID 18 (W): CA 58.371 58.371 57.053 1.317 RESID 18 (W): CB 28.544 28.544 32.191 -3.647 RESID 18 (W): H 7.853 7.853 8.566 -0.713 RESID 19 (K): N 123.185 123.185 121.405 1.780 RESID 19 (K): HA 4.535 4.535 4.704 -0.169 RESID 19 (K): C 175.094 175.094 177.156 -2.062 RESID 19 (K): CA 55.427 55.427 54.780 0.647 RESID 19 (K): CB 33.120 33.120 33.630 -0.510 RESID 19 (K): H 9.544 9.544 8.484 1.060 RESID 20 (Y): N 124.291 124.291 126.160 -1.869 RESID 20 (Y): HA 4.025 4.025 4.112 -0.087 RESID 20 (Y): C 174.531 174.531 177.077 -2.546 RESID 20 (Y): CA 63.149 63.149 62.669 0.480 RESID 20 (Y): CB 38.153 38.153 38.527 -0.374 RESID 20 (Y): H 9.266 9.266 9.265 0.001 RESID 21 (A): N 117.781 117.781 121.284 -3.503 RESID 21 (A): HA 3.873 3.873 4.303 -0.430 RESID 21 (A): C 176.314 176.314 179.582 -3.268 RESID 21 (A): CA 55.335 55.335 54.996 0.339 RESID 21 (A): CB 18.703 18.703 17.837 0.866 RESID 21 (A): H 8.986 8.986 8.539 0.447 RESID 22 (E): N 115.218 115.218 119.402 -4.184 RESID 22 (E): HA 4.119 4.119 4.136 -0.017 RESID 22 (E): C 177.380 177.380 179.382 -2.002 RESID 22 (E): CA 58.479 58.479 59.546 -1.067 RESID 22 (E): CB 29.870 29.870 29.409 0.462 RESID 22 (E): H 6.854 6.854 8.430 -1.576 RESID 23 (L): N 122.132 122.132 119.834 2.298 RESID 23 (L): HA 4.156 4.156 4.022 0.134 RESID 23 (L): C 174.830 174.830 179.616 -4.786 RESID 23 (L): CA 58.522 58.522 58.243 0.279 RESID 23 (L): CB 43.119 43.119 41.674 1.445 RESID 23 (L): H 7.909 7.909 9.026 -1.117 RESID 24 (R): N 118.051 118.051 117.969 0.082 RESID 24 (R): HA 3.637 3.637 3.711 -0.074 RESID 24 (R): C 175.240 175.240 178.235 -2.995 RESID 24 (R): CA 58.976 58.976 58.565 0.411 RESID 24 (R): CB 29.862 29.862 29.595 0.267 RESID 24 (R): H 8.250 8.250 7.485 0.765 RESID 25 (D): N 118.179 118.179 118.963 -0.784 RESID 25 (D): HA 4.385 4.385 4.480 -0.095 RESID 25 (D): C 176.554 176.554 178.526 -1.972 RESID 25 (D): CA 57.356 57.356 57.198 0.158 RESID 25 (D): CB 40.042 40.042 40.737 -0.695 RESID 25 (D): H 8.507 8.507 8.268 0.239 RESID 26 (T): N 118.299 118.299 116.603 1.696 RESID 26 (T): HA 3.891 3.891 3.995 -0.104 RESID 26 (T): C 173.365 173.365 176.753 -3.388 RESID 26 (T): CA 67.787 67.787 66.779 1.008 RESID 26 (T): CB 68.120 68.120 68.628 -0.508 RESID 26 (T): H 7.918 7.918 8.521 -0.603 RESID 27 (I): N 122.576 122.576 119.742 2.834 RESID 27 (I): HA 3.625 3.625 3.806 -0.181 RESID 27 (I): C 174.485 174.485 176.063 -1.578 RESID 27 (I): CA 64.711 64.711 64.255 0.456 RESID 27 (I): CB 37.527 37.527 37.751 -0.224 RESID 27 (I): H 8.159 8.159 7.301 0.858 RESID 28 (N): N 115.118 115.118 116.128 -1.010 RESID 28 (N): HA 4.615 4.615 4.700 -0.085 RESID 28 (N): C 173.902 173.902 174.968 -1.066 RESID 28 (N): CA 54.460 54.460 53.865 0.595 RESID 28 (N): CB 39.230 39.230 39.303 -0.073 RESID 28 (N): H 7.713 7.713 7.746 -0.033 RESID 29 (T): N 107.730 107.730 108.987 -1.257 RESID 29 (T): HA 4.600 4.600 4.430 0.170 RESID 29 (T): C 172.290 172.290 174.878 -2.588 RESID 29 (T): CA 62.595 62.595 62.838 -0.243 RESID 29 (T): CB 72.291 72.291 70.096 2.195 RESID 29 (T): H 7.587 7.587 7.477 0.110 RESID 30 (S): N 117.784 117.784 118.932 -1.148 RESID 30 (S): HA 4.296 4.296 4.559 -0.263 RESID 30 (S): C 172.473 172.473 173.101 -0.628 RESID 30 (S): CA 59.618 59.618 58.512 1.106 RESID 30 (S): CB 64.402 64.402 64.303 0.099 RESID 30 (S): H 8.698 8.698 8.229 0.469 RESID 31 (C): N 121.196 121.196 119.289 1.907 RESID 31 (C): HA 4.787 4.787 4.615 0.172 RESID 31 (C): C 170.861 170.861 172.464 -1.603 RESID 31 (C): CA 57.372 57.372 59.172 -1.800 RESID 31 (C): CB 28.364 28.364 29.079 -0.716 RESID 31 (C): H 8.713 8.713 8.373 0.340 RESID 32 (D): N 124.610 124.610 125.851 -1.241 RESID 32 (D): HA 4.613 4.613 4.761 -0.148 RESID 32 (D): C 172.541 172.541 175.603 -3.062 RESID 32 (D): CA 53.185 53.185 54.045 -0.860 RESID 32 (D): CB 41.137 41.137 43.107 -1.970 RESID 32 (D): H 8.542 8.542 8.205 0.337 RESID 33 (I): N 125.134 125.134 121.950 3.184 RESID 33 (I): HA 3.686 3.686 3.992 -0.306 RESID 33 (I): C 175.743 175.743 176.100 -0.357 RESID 33 (I): CA 64.710 64.710 63.261 1.449 RESID 33 (I): CB 37.815 37.815 37.864 -0.049 RESID 33 (I): H 8.459 8.459 8.580 -0.121 RESID 34 (E): N 121.097 121.097 119.826 1.271 RESID 34 (E): HA 4.131 4.131 4.293 -0.162 RESID 34 (E): C 176.406 176.406 178.015 -1.609 RESID 34 (E): CA 59.333 59.333 58.032 1.301 RESID 34 (E): CB 29.675 29.675 30.042 -0.367 RESID 34 (E): H 8.177 8.177 7.811 0.366 RESID 35 (L): N 124.890 124.890 121.184 3.706 RESID 35 (L): HA 3.611 3.611 3.963 -0.352 RESID 35 (L): C 176.399 176.399 178.992 -2.593 RESID 35 (L): CA 57.068 57.068 57.957 -0.889 RESID 35 (L): CB 40.910 40.910 41.845 -0.935 RESID 35 (L): H 7.831 7.831 7.905 -0.074 RESID 36 (L): N 120.493 120.493 118.414 2.079 RESID 36 (L): HA 3.659 3.659 3.747 -0.088 RESID 36 (L): C 176.280 176.280 178.953 -2.673 RESID 36 (L): CA 58.615 58.615 58.134 0.481 RESID 36 (L): CB 42.469 42.469 40.967 1.502 RESID 36 (L): H 8.843 8.843 7.561 1.282 RESID 37 (A): N 119.956 119.956 120.532 -0.576 RESID 37 (A): HA 3.997 3.997 3.875 0.122 RESID 37 (A): C 177.606 177.606 179.128 -1.522 RESID 37 (A): CA 55.169 55.169 54.598 0.571 RESID 37 (A): CB 17.620 17.620 17.966 -0.346 RESID 37 (A): H 7.610 7.610 8.244 -0.634 RESID 38 (A): N 121.594 121.594 120.512 1.082 RESID 38 (A): HA 4.103 4.103 4.104 -0.001 RESID 38 (A): C 178.452 178.452 178.982 -0.530 RESID 38 (A): CA 54.855 54.855 54.519 0.336 RESID 38 (A): CB 18.060 18.060 18.282 -0.222 RESID 38 (A): H 7.665 7.665 8.453 -0.788 RESID 39 (C): N 119.263 119.263 118.116 1.147 RESID 39 (C): HA 3.731 3.731 3.945 -0.214 RESID 39 (C): C 173.860 173.860 176.718 -2.858 RESID 39 (C): CA 63.823 63.823 62.367 1.456 RESID 39 (C): CB 27.225 27.225 26.695 0.530 RESID 39 (C): H 8.766 8.766 8.486 0.280 RESID 40 (R): N 119.658 119.658 119.245 0.413 RESID 40 (R): HA 3.898 3.898 3.892 0.006 RESID 40 (R): C 176.108 176.108 178.689 -2.581 RESID 40 (R): CA 60.482 60.482 58.729 1.753 RESID 40 (R): CB 29.864 29.864 29.204 0.659 RESID 40 (R): H 8.327 8.327 8.386 -0.059 RESID 41 (E): N 119.358 119.358 118.035 1.323 RESID 41 (E): HA 4.099 4.099 3.857 0.242 RESID 41 (E): C 171.786 171.786 178.805 -7.019 RESID 41 (E): CA 59.213 59.213 59.356 -0.143 RESID 41 (E): CB 29.277 29.277 28.996 0.281 RESID 41 (E): H 7.929 7.929 7.605 0.324 RESID 42 (E): N 121.281 121.281 119.316 1.965 RESID 42 (E): HA 4.223 4.223 4.153 0.070 RESID 42 (E): C 173.408 173.408 179.003 -5.595 RESID 42 (E): CA 58.319 58.319 58.386 -0.067 RESID 42 (E): CB 28.215 28.215 29.570 -1.355 RESID 42 (E): H 7.945 7.945 7.606 0.339 RESID 43 (F): N 119.271 119.271 120.599 -1.328 RESID 43 (F): HA 4.077 4.077 4.062 0.015 RESID 43 (F): C 175.299 175.299 177.574 -2.275 RESID 43 (F): CA 61.549 61.549 61.566 -0.016 RESID 43 (F): CB 39.134 39.134 39.063 0.071 RESID 43 (F): H 8.624 8.624 8.689 -0.065 RESID 44 (H): N 116.374 116.374 116.041 0.333 RESID 44 (H): HA 4.266 4.266 4.336 -0.070 RESID 44 (H): C 174.771 174.771 177.794 -3.023 RESID 44 (H): CA 59.343 59.343 58.357 0.986 RESID 44 (H): CB 29.488 29.488 29.794 -0.306 RESID 44 (H): H 7.976 7.976 8.246 -0.270 RESID 45 (R): N 120.170 120.170 119.557 0.613 RESID 45 (R): HA 3.946 3.946 4.066 -0.120 RESID 45 (R): C 176.310 176.310 178.566 -2.256 RESID 45 (R): CA 59.206 59.206 59.375 -0.169 RESID 45 (R): CB 30.388 30.388 29.842 0.546 RESID 45 (R): H 8.166 8.166 8.096 0.070 RESID 46 (R): N 116.229 116.229 117.531 -1.302 RESID 46 (R): HA 4.065 4.065 4.137 -0.072 RESID 46 (R): C 176.046 176.046 177.909 -1.863 RESID 46 (R): CA 57.691 57.691 57.300 0.391 RESID 46 (R): CB 30.248 30.248 29.385 0.863 RESID 46 (R): H 7.764 7.764 7.451 0.313 RESID 47 (L): N 119.010 119.010 119.136 -0.126 RESID 47 (L): HA 4.135 4.135 4.107 0.028 RESID 47 (L): CA 55.957 55.957 56.620 -0.663 RESID 47 (L): CB 42.024 42.024 41.679 0.345 RESID 47 (L): H 7.557 7.557 7.469 0.088 RESID 48 (K): N 119.277 119.277 118.418 0.859 RESID 48 (K): HA 4.075 4.075 4.058 0.017 RESID 48 (K): C 176.354 176.354 176.964 -0.610 RESID 48 (K): CA 56.655 56.655 58.837 -2.182 RESID 48 (K): CB 32.410 32.410 33.057 -0.647 RESID 48 (K): H 7.662 7.662 7.634 0.028 RESID 49 (V): N 119.095 119.095 116.357 2.738 RESID 49 (V): HA 3.972 3.972 4.181 -0.209 RESID 49 (V): C 174.195 174.195 174.308 -0.113 RESID 49 (V): CA 62.214 62.214 60.158 2.056 RESID 49 (V): CB 32.747 32.747 34.566 -1.819 RESID 49 (V): H 7.688 7.688 7.486 0.202 RESID 50 (Y): N 123.606 123.606 121.077 2.529 RESID 50 (Y): HA 4.482 4.482 4.899 -0.417 RESID 50 (Y): CA 57.855 57.855 55.668 2.187 RESID 50 (Y): CB 38.721 38.721 38.702 0.019 RESID 50 (Y): H 8.164 8.164 7.772 0.392 N HA C CA CB H RESID 11 (K): 2.347 -0.253 -1.943 -0.623 -0.293 0.079 RESID 12 (K): 0.676 0.277 -1.266 1.700 0.924 0.360 RESID 13 (Y): 0.144 -0.328 -3.250 0.202 -0.537 0.192 RESID 14 (D): -3.546 -0.234 -3.118 -1.391 -1.225 -0.191 RESID 15 (L): 0.390 -1.206 -1.680 -0.991 -0.570 0.258 RESID 16 (S): 1.069 -0.164 -1.671 1.329 -0.567 0.106 RESID 17 (K): -0.072 -0.098 -0.180 -1.000 -2.164 0.710 RESID 18 (W): -0.822 -0.260 -0.704 1.317 -3.647 -0.713 RESID 19 (K): 1.780 -0.169 -2.062 0.647 -0.510 1.060 RESID 20 (Y): -1.869 -0.087 -2.546 0.480 -0.374 0.001 RESID 21 (A): -3.503 -0.430 -3.268 0.339 0.866 0.447 RESID 22 (E): -4.184 -0.017 -2.002 -1.067 0.462 -1.576 RESID 23 (L): 2.298 0.134 -4.786 0.279 1.445 -1.117 RESID 24 (R): 0.082 -0.074 -2.995 0.411 0.267 0.765 RESID 25 (D): -0.784 -0.095 -1.972 0.158 -0.695 0.239 RESID 26 (T): 1.696 -0.104 -3.388 1.008 -0.508 -0.603 RESID 27 (I): 2.834 -0.181 -1.578 0.456 -0.224 0.858 RESID 28 (N): -1.010 -0.085 -1.066 0.595 -0.073 -0.033 RESID 29 (T): -1.257 0.170 -2.588 -0.243 2.195 0.110 RESID 30 (S): -1.148 -0.263 -0.628 1.106 0.099 0.469 RESID 31 (C): 1.907 0.172 -1.603 -1.800 -0.716 0.340 RESID 32 (D): -1.241 -0.148 -3.062 -0.860 -1.970 0.337 RESID 33 (I): 3.184 -0.306 -0.357 1.449 -0.049 -0.121 RESID 34 (E): 1.271 -0.162 -1.609 1.301 -0.367 0.366 RESID 35 (L): 3.706 -0.352 -2.593 -0.889 -0.935 -0.074 RESID 36 (L): 2.079 -0.088 -2.673 0.481 1.502 1.282 RESID 37 (A): -0.576 0.122 -1.522 0.571 -0.346 -0.634 RESID 38 (A): 1.082 -0.001 -0.530 0.336 -0.222 -0.788 RESID 39 (C): 1.147 -0.214 -2.858 1.456 0.530 0.280 RESID 40 (R): 0.413 0.006 -2.581 1.753 0.659 -0.059 RESID 41 (E): 1.323 0.242 -7.019 -0.143 0.281 0.324 RESID 42 (E): 1.965 0.070 -5.595 -0.067 -1.355 0.339 RESID 43 (F): -1.328 0.015 -2.275 -0.016 0.071 -0.065 RESID 44 (H): 0.333 -0.070 -3.023 0.986 -0.306 -0.270 RESID 45 (R): 0.613 -0.120 -2.256 -0.169 0.546 0.070 RESID 46 (R): -1.302 -0.072 -1.863 0.391 0.863 0.313 RESID 47 (L): -0.126 0.028 ----- -0.663 0.345 0.088 RESID 48 (K): 0.859 0.017 -0.610 -2.182 -0.647 0.028 RESID 49 (V): 2.738 -0.209 -0.113 2.056 -1.819 0.202 RESID 50 (Y): 2.529 -0.417 ----- 2.187 0.019 0.392 DATA CS_STAT_INFO N RMS: 1.850 ppm Count: 41 Average Difference: -0.400 +/- 1.829 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 41 Average Difference: 0.127 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 2.620 ppm Count: 39 Average Difference: 2.218 +/- 1.413 ppm DATA CS_STAT_INFO CA RMS: 1.057 ppm Count: 41 Average Difference: -0.277 +/- 1.033 ppm DATA CS_STAT_INFO CB RMS: 1.062 ppm Count: 41 Average Difference: 0.234 +/- 1.049 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 41 Average Difference: -0.093 +/- 0.541 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 10 (T): N 114.351 114.351 115.593 -1.242 RESID 10 (T): HA 4.241 4.241 4.270 -0.029 RESID 10 (T): C 171.741 171.741 174.488 -2.747 RESID 10 (T): CA 62.002 62.002 61.616 0.386 RESID 10 (T): CB 69.796 69.796 69.042 0.754 RESID 10 (T): H 8.114 8.114 8.115 -0.001 RESID 11 (K): N 124.677 124.677 125.735 -1.058 RESID 11 (K): HA 4.164 4.164 3.846 0.318 RESID 11 (K): C 172.964 172.964 175.241 -2.277 RESID 11 (K): CA 56.122 56.122 56.843 -0.721 RESID 11 (K): CB 32.819 32.819 31.695 1.124 RESID 11 (K): H 8.436 8.436 8.430 0.006 RESID 12 (K): N 123.337 123.337 122.952 0.385 RESID 12 (K): HA 4.093 4.093 3.764 0.329 RESID 12 (K): C 173.147 173.147 175.750 -2.603 RESID 12 (K): CA 56.327 56.327 56.494 -0.167 RESID 12 (K): CB 33.223 33.223 32.769 0.454 RESID 12 (K): H 8.239 8.239 8.014 0.225 RESID 13 (Y): N 119.233 119.233 116.984 2.249 RESID 13 (Y): HA 4.401 4.401 4.705 -0.304 RESID 13 (Y): C 172.016 172.016 174.543 -2.527 RESID 13 (Y): CA 57.325 57.325 57.164 0.161 RESID 13 (Y): CB 39.864 39.864 40.590 -0.726 RESID 13 (Y): H 8.274 8.274 7.904 0.370 RESID 14 (D): N 120.486 120.486 122.518 -2.032 RESID 14 (D): HA 4.677 4.677 5.043 -0.366 RESID 14 (D): C 173.276 173.276 175.906 -2.630 RESID 14 (D): CA 52.719 52.719 53.829 -1.110 RESID 14 (D): CB 40.205 40.205 41.256 -1.051 RESID 14 (D): H 8.603 8.603 8.731 -0.128 RESID 15 (L): N 126.405 126.405 126.459 -0.054 RESID 15 (L): HA 3.765 3.765 5.116 -1.351 RESID 15 (L): C 175.592 175.592 176.868 -1.276 RESID 15 (L): CA 53.255 53.255 54.409 -1.154 RESID 15 (L): CB 39.967 39.967 41.572 -1.605 RESID 15 (L): H 8.901 8.901 8.581 0.320 RESID 16 (S): N 116.540 116.540 116.009 0.531 RESID 16 (S): HA 4.100 4.100 4.283 -0.183 RESID 16 (S): C 173.247 173.247 174.751 -1.504 RESID 16 (S): CA 61.720 61.720 60.594 1.125 RESID 16 (S): CB 62.797 62.797 63.283 -0.486 RESID 16 (S): H 8.112 8.112 8.273 -0.161 RESID 17 (K): N 118.008 118.008 118.146 -0.138 RESID 17 (K): HA 4.501 4.501 4.626 -0.125 RESID 17 (K): C 175.079 175.079 174.873 0.206 RESID 17 (K): CA 55.267 55.267 55.834 -0.567 RESID 17 (K): CB 31.977 31.977 33.698 -1.721 RESID 17 (K): H 8.521 8.521 7.993 0.528 RESID 18 (W): N 122.041 122.041 122.715 -0.674 RESID 18 (W): HA 4.578 4.578 4.868 -0.290 RESID 18 (W): C 174.862 174.862 175.010 -0.148 RESID 18 (W): CA 58.371 58.371 57.274 1.097 RESID 18 (W): CB 28.544 28.544 32.277 -3.733 RESID 18 (W): H 7.853 7.853 8.481 -0.628 RESID 19 (K): N 123.185 123.185 120.613 2.572 RESID 19 (K): HA 4.535 4.535 4.777 -0.242 RESID 19 (K): C 175.094 175.094 177.012 -1.918 RESID 19 (K): CA 55.427 55.427 54.933 0.494 RESID 19 (K): CB 33.120 33.120 34.325 -1.205 RESID 19 (K): H 9.544 9.544 8.521 1.023 RESID 20 (Y): N 124.291 124.291 125.574 -1.283 RESID 20 (Y): HA 4.025 4.025 4.082 -0.057 RESID 20 (Y): C 174.531 174.531 177.165 -2.634 RESID 20 (Y): CA 63.149 63.149 62.665 0.484 RESID 20 (Y): CB 38.153 38.153 38.366 -0.213 RESID 20 (Y): H 9.266 9.266 9.228 0.038 RESID 21 (A): N 117.781 117.781 121.272 -3.491 RESID 21 (A): HA 3.873 3.873 4.161 -0.288 RESID 21 (A): C 176.314 176.314 179.639 -3.325 RESID 21 (A): CA 55.335 55.335 55.256 0.079 RESID 21 (A): CB 18.703 18.703 17.708 0.995 RESID 21 (A): H 8.986 8.986 8.574 0.412 RESID 22 (E): N 115.218 115.218 119.039 -3.821 RESID 22 (E): HA 4.119 4.119 4.127 -0.008 RESID 22 (E): C 177.380 177.380 179.436 -2.056 RESID 22 (E): CA 58.479 58.479 59.497 -1.018 RESID 22 (E): CB 29.870 29.870 29.356 0.514 RESID 22 (E): H 6.854 6.854 8.439 -1.585 RESID 23 (L): N 122.132 122.132 120.176 1.956 RESID 23 (L): HA 4.156 4.156 4.069 0.087 RESID 23 (L): C 174.830 174.830 179.548 -4.718 RESID 23 (L): CA 58.522 58.522 58.439 0.083 RESID 23 (L): CB 43.119 43.119 41.720 1.399 RESID 23 (L): H 7.909 7.909 9.024 -1.115 RESID 24 (R): N 118.051 118.051 118.291 -0.240 RESID 24 (R): HA 3.637 3.637 3.882 -0.245 RESID 24 (R): C 175.240 175.240 178.542 -3.302 RESID 24 (R): CA 58.976 58.976 58.720 0.256 RESID 24 (R): CB 29.862 29.862 29.562 0.300 RESID 24 (R): H 8.250 8.250 7.934 0.316 RESID 25 (D): N 118.179 118.179 119.287 -1.108 RESID 25 (D): HA 4.385 4.385 4.503 -0.118 RESID 25 (D): C 176.554 176.554 178.278 -1.724 RESID 25 (D): CA 57.356 57.356 57.114 0.242 RESID 25 (D): CB 40.042 40.042 40.545 -0.503 RESID 25 (D): H 8.507 8.507 8.351 0.156 RESID 26 (T): N 118.299 118.299 116.330 1.969 RESID 26 (T): HA 3.891 3.891 4.055 -0.164 RESID 26 (T): C 173.365 173.365 176.444 -3.079 RESID 26 (T): CA 67.787 67.787 66.398 1.389 RESID 26 (T): CB 68.120 68.120 68.993 -0.873 RESID 26 (T): H 7.918 7.918 8.406 -0.488 RESID 27 (I): N 122.576 122.576 118.895 3.681 RESID 27 (I): HA 3.625 3.625 3.821 -0.196 RESID 27 (I): C 174.485 174.485 176.371 -1.886 RESID 27 (I): CA 64.711 64.711 64.299 0.412 RESID 27 (I): CB 37.527 37.527 37.592 -0.064 RESID 27 (I): H 8.159 8.159 7.414 0.745 RESID 28 (N): N 115.118 115.118 116.271 -1.153 RESID 28 (N): HA 4.615 4.615 4.751 -0.136 RESID 28 (N): C 173.902 173.902 174.910 -1.008 RESID 28 (N): CA 54.460 54.460 53.669 0.791 RESID 28 (N): CB 39.230 39.230 39.340 -0.110 RESID 28 (N): H 7.713 7.713 7.692 0.021 RESID 29 (T): N 107.730 107.730 109.078 -1.348 RESID 29 (T): HA 4.600 4.600 4.444 0.156 RESID 29 (T): C 172.290 172.290 174.921 -2.631 RESID 29 (T): CA 62.595 62.595 62.914 -0.319 RESID 29 (T): CB 72.291 72.291 70.117 2.174 RESID 29 (T): H 7.587 7.587 7.576 0.011 RESID 30 (S): N 117.784 117.784 119.221 -1.437 RESID 30 (S): HA 4.296 4.296 4.579 -0.283 RESID 30 (S): C 172.473 172.473 173.259 -0.786 RESID 30 (S): CA 59.618 59.618 58.032 1.586 RESID 30 (S): CB 64.402 64.402 64.437 -0.035 RESID 30 (S): H 8.698 8.698 8.490 0.208 RESID 31 (C): N 121.196 121.196 119.496 1.700 RESID 31 (C): HA 4.787 4.787 4.651 0.136 RESID 31 (C): C 170.861 170.861 172.362 -1.501 RESID 31 (C): CA 57.372 57.372 58.785 -1.413 RESID 31 (C): CB 28.364 28.364 28.698 -0.334 RESID 31 (C): H 8.713 8.713 8.394 0.319 RESID 32 (D): N 124.610 124.610 126.478 -1.868 RESID 32 (D): HA 4.613 4.613 4.672 -0.059 RESID 32 (D): C 172.541 172.541 175.760 -3.219 RESID 32 (D): CA 53.185 53.185 54.070 -0.885 RESID 32 (D): CB 41.137 41.137 43.140 -2.003 RESID 32 (D): H 8.542 8.542 8.176 0.366 RESID 33 (I): N 125.134 125.134 120.365 4.769 RESID 33 (I): HA 3.686 3.686 4.057 -0.371 RESID 33 (I): C 175.743 175.743 176.027 -0.284 RESID 33 (I): CA 64.710 64.710 61.687 3.023 RESID 33 (I): CB 37.815 37.815 37.608 0.207 RESID 33 (I): H 8.459 8.459 8.623 -0.164 RESID 34 (E): N 121.097 121.097 118.872 2.225 RESID 34 (E): HA 4.131 4.131 4.363 -0.232 RESID 34 (E): C 176.406 176.406 178.507 -2.101 RESID 34 (E): CA 59.333 59.333 57.473 1.860 RESID 34 (E): CB 29.675 29.675 30.393 -0.719 RESID 34 (E): H 8.177 8.177 7.709 0.468 RESID 35 (L): N 124.890 124.890 120.732 4.158 RESID 35 (L): HA 3.611 3.611 3.783 -0.172 RESID 35 (L): C 176.399 176.399 178.805 -2.406 RESID 35 (L): CA 57.068 57.068 57.778 -0.710 RESID 35 (L): CB 40.910 40.910 41.713 -0.803 RESID 35 (L): H 7.831 7.831 7.690 0.141 RESID 36 (L): N 120.493 120.493 118.711 1.782 RESID 36 (L): HA 3.659 3.659 3.724 -0.065 RESID 36 (L): C 176.280 176.280 178.930 -2.650 RESID 36 (L): CA 58.615 58.615 58.137 0.478 RESID 36 (L): CB 42.469 42.469 40.969 1.500 RESID 36 (L): H 8.843 8.843 7.485 1.358 RESID 37 (A): N 119.956 119.956 120.576 -0.620 RESID 37 (A): HA 3.997 3.997 3.994 0.003 RESID 37 (A): C 177.606 177.606 179.524 -1.918 RESID 37 (A): CA 55.169 55.169 54.774 0.395 RESID 37 (A): CB 17.620 17.620 17.864 -0.244 RESID 37 (A): H 7.610 7.610 8.237 -0.627 RESID 38 (A): N 121.594 121.594 121.762 -0.168 RESID 38 (A): HA 4.103 4.103 4.552 -0.449 RESID 38 (A): C 178.452 178.452 178.996 -0.544 RESID 38 (A): CA 54.855 54.855 54.217 0.638 RESID 38 (A): CB 18.060 18.060 18.474 -0.415 RESID 38 (A): H 7.665 7.665 8.148 -0.483 RESID 39 (C): N 119.263 119.263 117.843 1.420 RESID 39 (C): HA 3.731 3.731 3.830 -0.099 RESID 39 (C): C 173.860 173.860 176.755 -2.895 RESID 39 (C): CA 63.823 63.823 62.250 1.573 RESID 39 (C): CB 27.225 27.225 27.498 -0.273 RESID 39 (C): H 8.766 8.766 8.567 0.199 RESID 40 (R): N 119.658 119.658 119.459 0.199 RESID 40 (R): HA 3.898 3.898 3.858 0.040 RESID 40 (R): C 176.108 176.108 178.497 -2.389 RESID 40 (R): CA 60.482 60.482 60.094 0.388 RESID 40 (R): CB 29.864 29.864 29.878 -0.014 RESID 40 (R): H 8.327 8.327 8.561 -0.234 RESID 41 (E): N 119.358 119.358 118.522 0.836 RESID 41 (E): HA 4.099 4.099 4.025 0.074 RESID 41 (E): C 171.786 171.786 178.797 -7.011 RESID 41 (E): CA 59.213 59.213 59.780 -0.567 RESID 41 (E): CB 29.277 29.277 29.340 -0.063 RESID 41 (E): H 7.929 7.929 7.820 0.109 RESID 42 (E): N 121.281 121.281 119.077 2.204 RESID 42 (E): HA 4.223 4.223 4.113 0.110 RESID 42 (E): C 173.408 173.408 178.866 -5.458 RESID 42 (E): CA 58.319 58.319 58.368 -0.049 RESID 42 (E): CB 28.215 28.215 28.967 -0.752 RESID 42 (E): H 7.945 7.945 7.613 0.332 RESID 43 (F): N 119.271 119.271 121.947 -2.676 RESID 43 (F): HA 4.077 4.077 4.037 0.040 RESID 43 (F): C 175.299 175.299 177.257 -1.958 RESID 43 (F): CA 61.549 61.549 62.160 -0.612 RESID 43 (F): CB 39.134 39.134 39.053 0.081 RESID 43 (F): H 8.624 8.624 8.880 -0.256 RESID 44 (H): N 116.374 116.374 117.491 -1.117 RESID 44 (H): HA 4.266 4.266 4.205 0.061 RESID 44 (H): C 174.771 174.771 177.759 -2.988 RESID 44 (H): CA 59.343 59.343 59.114 0.229 RESID 44 (H): CB 29.488 29.488 30.118 -0.630 RESID 44 (H): H 7.976 7.976 8.235 -0.259 RESID 45 (R): N 120.170 120.170 118.798 1.372 RESID 45 (R): HA 3.946 3.946 3.940 0.006 RESID 45 (R): C 176.310 176.310 178.541 -2.231 RESID 45 (R): CA 59.206 59.206 59.281 -0.075 RESID 45 (R): CB 30.388 30.388 29.983 0.405 RESID 45 (R): H 8.166 8.166 7.912 0.254 RESID 46 (R): N 116.229 116.229 117.966 -1.737 RESID 46 (R): HA 4.065 4.065 3.884 0.181 RESID 46 (R): C 176.046 176.046 178.315 -2.269 RESID 46 (R): CA 57.691 57.691 57.668 0.023 RESID 46 (R): CB 30.248 30.248 29.168 1.080 RESID 46 (R): H 7.764 7.764 7.620 0.144 RESID 47 (L): N 119.010 119.010 117.900 1.110 RESID 47 (L): HA 4.135 4.135 4.156 -0.021 RESID 47 (L): CA 55.957 55.957 57.232 -1.275 RESID 47 (L): CB 42.024 42.024 41.765 0.259 RESID 47 (L): H 7.557 7.557 7.439 0.118 RESID 48 (K): N 119.277 119.277 119.719 -0.442 RESID 48 (K): HA 4.075 4.075 4.264 -0.189 RESID 48 (K): C 176.354 176.354 177.267 -0.913 RESID 48 (K): CA 56.655 56.655 58.044 -1.389 RESID 48 (K): CB 32.410 32.410 33.288 -0.878 RESID 48 (K): H 7.662 7.662 7.646 0.016 RESID 49 (V): N 119.095 119.095 118.076 1.019 RESID 49 (V): HA 3.972 3.972 3.853 0.119 RESID 49 (V): C 174.195 174.195 176.124 -1.929 RESID 49 (V): CA 62.214 62.214 62.750 -0.536 RESID 49 (V): CB 32.747 32.747 31.702 1.045 RESID 49 (V): H 7.688 7.688 7.544 0.144 RESID 50 (Y): N 123.606 123.606 124.804 -1.198 RESID 50 (Y): HA 4.482 4.482 4.831 -0.349 RESID 50 (Y): CA 57.855 57.855 54.194 3.661 RESID 50 (Y): CB 38.721 38.721 36.370 2.351 RESID 50 (Y): H 8.164 8.164 8.040 0.124 N HA C CA CB H RESID 11 (K): -1.058 0.318 -2.277 -0.721 1.124 0.006 RESID 12 (K): 0.385 0.329 -2.603 -0.167 0.454 0.225 RESID 13 (Y): 2.249 -0.304 -2.527 0.161 -0.726 0.370 RESID 14 (D): -2.032 -0.366 -2.630 -1.110 -1.051 -0.128 RESID 15 (L): -0.054 -1.351 -1.276 -1.154 -1.605 0.320 RESID 16 (S): 0.531 -0.183 -1.504 1.125 -0.486 -0.161 RESID 17 (K): -0.138 -0.125 0.206 -0.567 -1.721 0.528 RESID 18 (W): -0.674 -0.290 -0.148 1.097 -3.733 -0.628 RESID 19 (K): 2.572 -0.242 -1.918 0.494 -1.205 1.023 RESID 20 (Y): -1.283 -0.057 -2.634 0.484 -0.213 0.038 RESID 21 (A): -3.491 -0.288 -3.325 0.079 0.995 0.412 RESID 22 (E): -3.821 -0.008 -2.056 -1.018 0.514 -1.585 RESID 23 (L): 1.956 0.087 -4.718 0.083 1.399 -1.115 RESID 24 (R): -0.240 -0.245 -3.302 0.256 0.300 0.316 RESID 25 (D): -1.108 -0.118 -1.724 0.242 -0.503 0.156 RESID 26 (T): 1.969 -0.164 -3.079 1.389 -0.873 -0.488 RESID 27 (I): 3.681 -0.196 -1.886 0.412 -0.064 0.745 RESID 28 (N): -1.153 -0.136 -1.008 0.791 -0.110 0.021 RESID 29 (T): -1.348 0.156 -2.631 -0.319 2.174 0.011 RESID 30 (S): -1.437 -0.283 -0.786 1.586 -0.035 0.208 RESID 31 (C): 1.700 0.136 -1.501 -1.413 -0.334 0.319 RESID 32 (D): -1.868 -0.059 -3.219 -0.885 -2.003 0.366 RESID 33 (I): 4.769 -0.371 -0.284 3.023 0.207 -0.164 RESID 34 (E): 2.225 -0.232 -2.101 1.860 -0.719 0.468 RESID 35 (L): 4.158 -0.172 -2.406 -0.710 -0.803 0.141 RESID 36 (L): 1.782 -0.065 -2.650 0.478 1.500 1.358 RESID 37 (A): -0.620 0.003 -1.918 0.395 -0.244 -0.627 RESID 38 (A): -0.168 -0.449 -0.544 0.638 -0.415 -0.483 RESID 39 (C): 1.420 -0.099 -2.895 1.573 -0.273 0.199 RESID 40 (R): 0.199 0.040 -2.389 0.388 -0.014 -0.234 RESID 41 (E): 0.836 0.074 -7.011 -0.567 -0.063 0.109 RESID 42 (E): 2.204 0.110 -5.458 -0.049 -0.752 0.332 RESID 43 (F): -2.676 0.040 -1.958 -0.612 0.081 -0.256 RESID 44 (H): -1.117 0.061 -2.988 0.229 -0.630 -0.259 RESID 45 (R): 1.372 0.006 -2.231 -0.075 0.405 0.254 RESID 46 (R): -1.737 0.181 -2.269 0.023 1.080 0.144 RESID 47 (L): 1.110 -0.021 ----- -1.275 0.259 0.118 RESID 48 (K): -0.442 -0.189 -0.913 -1.389 -0.878 0.016 RESID 49 (V): 1.019 0.119 -1.929 -0.536 1.045 0.144 RESID 50 (Y): -1.198 -0.349 ----- 3.661 2.351 0.124 DATA CS_STAT_INFO N RMS: 1.946 ppm Count: 41 Average Difference: -0.176 +/- 1.962 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 41 Average Difference: 0.115 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 2.654 ppm Count: 39 Average Difference: 2.288 +/- 1.363 ppm DATA CS_STAT_INFO CA RMS: 1.108 ppm Count: 41 Average Difference: -0.202 +/- 1.103 ppm DATA CS_STAT_INFO CB RMS: 1.122 ppm Count: 41 Average Difference: 0.117 +/- 1.129 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 41 Average Difference: -0.057 +/- 0.507 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 10 (T): N 114.351 114.351 112.418 1.933 RESID 10 (T): HA 4.241 4.241 4.353 -0.112 RESID 10 (T): C 171.741 171.741 174.167 -2.426 RESID 10 (T): CA 62.002 62.002 61.197 0.805 RESID 10 (T): CB 69.796 69.796 70.688 -0.892 RESID 10 (T): H 8.114 8.114 8.093 0.021 RESID 11 (K): N 124.677 124.677 121.827 2.850 RESID 11 (K): HA 4.164 4.164 3.925 0.239 RESID 11 (K): C 172.964 172.964 175.777 -2.813 RESID 11 (K): CA 56.122 56.122 56.544 -0.422 RESID 11 (K): CB 32.819 32.819 32.165 0.654 RESID 11 (K): H 8.436 8.436 8.506 -0.070 RESID 12 (K): N 123.337 123.337 120.048 3.289 RESID 12 (K): HA 4.093 4.093 3.667 0.426 RESID 12 (K): C 173.147 173.147 174.070 -0.923 RESID 12 (K): CA 56.327 56.327 57.506 -1.179 RESID 12 (K): CB 33.223 33.223 32.521 0.702 RESID 12 (K): H 8.239 8.239 8.388 -0.149 RESID 13 (Y): N 119.233 119.233 116.513 2.720 RESID 13 (Y): HA 4.401 4.401 4.674 -0.273 RESID 13 (Y): C 172.016 172.016 174.363 -2.347 RESID 13 (Y): CA 57.325 57.325 56.839 0.486 RESID 13 (Y): CB 39.864 39.864 42.167 -2.303 RESID 13 (Y): H 8.274 8.274 8.077 0.197 RESID 14 (D): N 120.486 120.486 120.662 -0.176 RESID 14 (D): HA 4.677 4.677 4.881 -0.204 RESID 14 (D): C 173.276 173.276 176.408 -3.132 RESID 14 (D): CA 52.719 52.719 53.863 -1.144 RESID 14 (D): CB 40.205 40.205 40.717 -0.512 RESID 14 (D): H 8.603 8.603 8.726 -0.123 RESID 15 (L): N 126.405 126.405 125.474 0.931 RESID 15 (L): HA 3.765 3.765 5.003 -1.238 RESID 15 (L): C 175.592 175.592 177.321 -1.729 RESID 15 (L): CA 53.255 53.255 54.309 -1.054 RESID 15 (L): CB 39.967 39.967 40.688 -0.722 RESID 15 (L): H 8.901 8.901 8.671 0.230 RESID 16 (S): N 116.540 116.540 116.789 -0.249 RESID 16 (S): HA 4.100 4.100 4.219 -0.119 RESID 16 (S): C 173.247 173.247 174.623 -1.376 RESID 16 (S): CA 61.720 61.720 60.690 1.030 RESID 16 (S): CB 62.797 62.797 63.390 -0.593 RESID 16 (S): H 8.112 8.112 8.697 -0.585 RESID 17 (K): N 118.008 118.008 118.491 -0.483 RESID 17 (K): HA 4.501 4.501 4.590 -0.089 RESID 17 (K): C 175.079 175.079 175.128 -0.049 RESID 17 (K): CA 55.267 55.267 56.205 -0.938 RESID 17 (K): CB 31.977 31.977 34.447 -2.470 RESID 17 (K): H 8.521 8.521 7.747 0.774 RESID 18 (W): N 122.041 122.041 122.157 -0.116 RESID 18 (W): HA 4.578 4.578 4.860 -0.282 RESID 18 (W): C 174.862 174.862 175.454 -0.592 RESID 18 (W): CA 58.371 58.371 56.541 1.830 RESID 18 (W): CB 28.544 28.544 33.370 -4.826 RESID 18 (W): H 7.853 7.853 8.579 -0.726 RESID 19 (K): N 123.185 123.185 120.480 2.705 RESID 19 (K): HA 4.535 4.535 4.711 -0.176 RESID 19 (K): C 175.094 175.094 177.129 -2.035 RESID 19 (K): CA 55.427 55.427 54.371 1.056 RESID 19 (K): CB 33.120 33.120 33.666 -0.546 RESID 19 (K): H 9.544 9.544 8.933 0.611 RESID 20 (Y): N 124.291 124.291 126.299 -2.008 RESID 20 (Y): HA 4.025 4.025 4.030 -0.005 RESID 20 (Y): C 174.531 174.531 177.293 -2.762 RESID 20 (Y): CA 63.149 63.149 62.706 0.443 RESID 20 (Y): CB 38.153 38.153 38.457 -0.304 RESID 20 (Y): H 9.266 9.266 9.169 0.097 RESID 21 (A): N 117.781 117.781 121.565 -3.784 RESID 21 (A): HA 3.873 3.873 4.296 -0.423 RESID 21 (A): C 176.314 176.314 179.426 -3.112 RESID 21 (A): CA 55.335 55.335 55.181 0.154 RESID 21 (A): CB 18.703 18.703 17.963 0.740 RESID 21 (A): H 8.986 8.986 8.573 0.413 RESID 22 (E): N 115.218 115.218 119.759 -4.541 RESID 22 (E): HA 4.119 4.119 4.072 0.047 RESID 22 (E): C 177.380 177.380 179.409 -2.029 RESID 22 (E): CA 58.479 58.479 59.766 -1.287 RESID 22 (E): CB 29.870 29.870 29.453 0.417 RESID 22 (E): H 6.854 6.854 8.592 -1.738 RESID 23 (L): N 122.132 122.132 119.885 2.247 RESID 23 (L): HA 4.156 4.156 4.056 0.100 RESID 23 (L): C 174.830 174.830 178.982 -4.152 RESID 23 (L): CA 58.522 58.522 58.434 0.088 RESID 23 (L): CB 43.119 43.119 41.882 1.237 RESID 23 (L): H 7.909 7.909 8.772 -0.863 RESID 24 (R): N 118.051 118.051 118.678 -0.627 RESID 24 (R): HA 3.637 3.637 3.857 -0.220 RESID 24 (R): C 175.240 175.240 178.551 -3.311 RESID 24 (R): CA 58.976 58.976 59.485 -0.509 RESID 24 (R): CB 29.862 29.862 29.813 0.049 RESID 24 (R): H 8.250 8.250 7.570 0.680 RESID 25 (D): N 118.179 118.179 119.072 -0.893 RESID 25 (D): HA 4.385 4.385 4.522 -0.137 RESID 25 (D): C 176.554 176.554 178.342 -1.788 RESID 25 (D): CA 57.356 57.356 57.224 0.132 RESID 25 (D): CB 40.042 40.042 40.549 -0.507 RESID 25 (D): H 8.507 8.507 8.678 -0.171 RESID 26 (T): N 118.299 118.299 116.570 1.729 RESID 26 (T): HA 3.891 3.891 4.091 -0.200 RESID 26 (T): C 173.365 173.365 176.491 -3.126 RESID 26 (T): CA 67.787 67.787 66.202 1.585 RESID 26 (T): CB 68.120 68.120 68.951 -0.831 RESID 26 (T): H 7.918 7.918 8.394 -0.476 RESID 27 (I): N 122.576 122.576 119.229 3.347 RESID 27 (I): HA 3.625 3.625 3.842 -0.217 RESID 27 (I): C 174.485 174.485 176.181 -1.696 RESID 27 (I): CA 64.711 64.711 64.229 0.482 RESID 27 (I): CB 37.527 37.527 37.717 -0.189 RESID 27 (I): H 8.159 8.159 7.479 0.680 RESID 28 (N): N 115.118 115.118 116.428 -1.310 RESID 28 (N): HA 4.615 4.615 4.746 -0.131 RESID 28 (N): C 173.902 173.902 174.927 -1.025 RESID 28 (N): CA 54.460 54.460 53.801 0.659 RESID 28 (N): CB 39.230 39.230 39.106 0.124 RESID 28 (N): H 7.713 7.713 7.772 -0.059 RESID 29 (T): N 107.730 107.730 107.898 -0.168 RESID 29 (T): HA 4.600 4.600 4.400 0.200 RESID 29 (T): C 172.290 172.290 174.996 -2.706 RESID 29 (T): CA 62.595 62.595 62.221 0.374 RESID 29 (T): CB 72.291 72.291 69.956 2.335 RESID 29 (T): H 7.587 7.587 7.525 0.062 RESID 30 (S): N 117.784 117.784 118.064 -0.280 RESID 30 (S): HA 4.296 4.296 4.577 -0.281 RESID 30 (S): C 172.473 172.473 173.218 -0.745 RESID 30 (S): CA 59.618 59.618 58.242 1.376 RESID 30 (S): CB 64.402 64.402 64.390 0.012 RESID 30 (S): H 8.698 8.698 8.232 0.466 RESID 31 (C): N 121.196 121.196 119.837 1.359 RESID 31 (C): HA 4.787 4.787 4.659 0.128 RESID 31 (C): C 170.861 170.861 172.487 -1.626 RESID 31 (C): CA 57.372 57.372 59.246 -1.874 RESID 31 (C): CB 28.364 28.364 28.484 -0.120 RESID 31 (C): H 8.713 8.713 8.419 0.294 RESID 32 (D): N 124.610 124.610 126.339 -1.729 RESID 32 (D): HA 4.613 4.613 4.698 -0.085 RESID 32 (D): C 172.541 172.541 175.857 -3.316 RESID 32 (D): CA 53.185 53.185 54.223 -1.038 RESID 32 (D): CB 41.137 41.137 42.946 -1.809 RESID 32 (D): H 8.542 8.542 8.128 0.414 RESID 33 (I): N 125.134 125.134 121.265 3.869 RESID 33 (I): HA 3.686 3.686 4.127 -0.441 RESID 33 (I): C 175.743 175.743 176.165 -0.422 RESID 33 (I): CA 64.710 64.710 62.524 2.186 RESID 33 (I): CB 37.815 37.815 37.410 0.405 RESID 33 (I): H 8.459 8.459 8.612 -0.153 RESID 34 (E): N 121.097 121.097 120.331 0.766 RESID 34 (E): HA 4.131 4.131 4.240 -0.109 RESID 34 (E): C 176.406 176.406 178.277 -1.871 RESID 34 (E): CA 59.333 59.333 58.487 0.846 RESID 34 (E): CB 29.675 29.675 30.271 -0.596 RESID 34 (E): H 8.177 8.177 7.924 0.253 RESID 35 (L): N 124.890 124.890 120.663 4.227 RESID 35 (L): HA 3.611 3.611 3.873 -0.262 RESID 35 (L): C 176.399 176.399 178.872 -2.473 RESID 35 (L): CA 57.068 57.068 57.832 -0.764 RESID 35 (L): CB 40.910 40.910 41.764 -0.854 RESID 35 (L): H 7.831 7.831 7.741 0.090 RESID 36 (L): N 120.493 120.493 118.679 1.814 RESID 36 (L): HA 3.659 3.659 3.758 -0.099 RESID 36 (L): C 176.280 176.280 178.904 -2.624 RESID 36 (L): CA 58.615 58.615 58.123 0.492 RESID 36 (L): CB 42.469 42.469 40.978 1.491 RESID 36 (L): H 8.843 8.843 7.492 1.351 RESID 37 (A): N 119.956 119.956 120.735 -0.779 RESID 37 (A): HA 3.997 3.997 3.964 0.033 RESID 37 (A): C 177.606 177.606 179.588 -1.982 RESID 37 (A): CA 55.169 55.169 54.844 0.325 RESID 37 (A): CB 17.620 17.620 17.867 -0.247 RESID 37 (A): H 7.610 7.610 8.244 -0.634 RESID 38 (A): N 121.594 121.594 121.324 0.270 RESID 38 (A): HA 4.103 4.103 4.119 -0.016 RESID 38 (A): C 178.452 178.452 178.849 -0.397 RESID 38 (A): CA 54.855 54.855 54.324 0.531 RESID 38 (A): CB 18.060 18.060 18.541 -0.481 RESID 38 (A): H 7.665 7.665 8.228 -0.563 RESID 39 (C): N 119.263 119.263 118.312 0.951 RESID 39 (C): HA 3.731 3.731 3.936 -0.205 RESID 39 (C): C 173.860 173.860 177.016 -3.156 RESID 39 (C): CA 63.823 63.823 62.488 1.335 RESID 39 (C): CB 27.225 27.225 26.747 0.478 RESID 39 (C): H 8.766 8.766 8.595 0.171 RESID 40 (R): N 119.658 119.658 118.529 1.129 RESID 40 (R): HA 3.898 3.898 3.935 -0.037 RESID 40 (R): C 176.108 176.108 178.894 -2.786 RESID 40 (R): CA 60.482 60.482 59.699 0.783 RESID 40 (R): CB 29.864 29.864 29.848 0.016 RESID 40 (R): H 8.327 8.327 8.536 -0.209 RESID 41 (E): N 119.358 119.358 118.937 0.421 RESID 41 (E): HA 4.099 4.099 4.082 0.017 RESID 41 (E): C 171.786 171.786 178.555 -6.769 RESID 41 (E): CA 59.213 59.213 59.601 -0.388 RESID 41 (E): CB 29.277 29.277 29.694 -0.417 RESID 41 (E): H 7.929 7.929 7.663 0.266 RESID 42 (E): N 121.281 121.281 119.833 1.448 RESID 42 (E): HA 4.223 4.223 4.105 0.118 RESID 42 (E): C 173.408 173.408 178.654 -5.246 RESID 42 (E): CA 58.319 58.319 58.565 -0.246 RESID 42 (E): CB 28.215 28.215 28.945 -0.730 RESID 42 (E): H 7.945 7.945 7.929 0.016 RESID 43 (F): N 119.271 119.271 120.425 -1.154 RESID 43 (F): HA 4.077 4.077 4.077 -0.000 RESID 43 (F): C 175.299 175.299 177.034 -1.735 RESID 43 (F): CA 61.549 61.549 61.863 -0.314 RESID 43 (F): CB 39.134 39.134 39.258 -0.124 RESID 43 (F): H 8.624 8.624 8.583 0.041 RESID 44 (H): N 116.374 116.374 118.326 -1.952 RESID 44 (H): HA 4.266 4.266 4.363 -0.097 RESID 44 (H): C 174.771 174.771 177.790 -3.019 RESID 44 (H): CA 59.343 59.343 59.327 0.016 RESID 44 (H): CB 29.488 29.488 30.076 -0.588 RESID 44 (H): H 7.976 7.976 7.661 0.315 RESID 45 (R): N 120.170 120.170 118.755 1.415 RESID 45 (R): HA 3.946 3.946 3.908 0.038 RESID 45 (R): C 176.310 176.310 178.680 -2.370 RESID 45 (R): CA 59.206 59.206 59.363 -0.157 RESID 45 (R): CB 30.388 30.388 29.914 0.474 RESID 45 (R): H 8.166 8.166 7.621 0.545 RESID 46 (R): N 116.229 116.229 117.624 -1.395 RESID 46 (R): HA 4.065 4.065 4.122 -0.057 RESID 46 (R): C 176.046 176.046 178.287 -2.241 RESID 46 (R): CA 57.691 57.691 58.018 -0.327 RESID 46 (R): CB 30.248 30.248 29.209 1.039 RESID 46 (R): H 7.764 7.764 7.510 0.254 RESID 47 (L): N 119.010 119.010 117.215 1.795 RESID 47 (L): HA 4.135 4.135 4.404 -0.269 RESID 47 (L): CA 55.957 55.957 56.577 -0.619 RESID 47 (L): CB 42.024 42.024 42.162 -0.138 RESID 47 (L): H 7.557 7.557 7.660 -0.103 RESID 48 (K): N 119.277 119.277 118.597 0.680 RESID 48 (K): HA 4.075 4.075 4.409 -0.334 RESID 48 (K): C 176.354 176.354 178.023 -1.669 RESID 48 (K): CA 56.655 56.655 56.693 -0.038 RESID 48 (K): CB 32.410 32.410 33.277 -0.867 RESID 48 (K): H 7.662 7.662 7.721 -0.059 RESID 49 (V): N 119.095 119.095 120.347 -1.252 RESID 49 (V): HA 3.972 3.972 3.827 0.145 RESID 49 (V): C 174.195 174.195 175.409 -1.214 RESID 49 (V): CA 62.214 62.214 64.535 -2.321 RESID 49 (V): CB 32.747 32.747 32.269 0.478 RESID 49 (V): H 7.688 7.688 8.043 -0.355 RESID 50 (Y): N 123.606 123.606 120.464 3.142 RESID 50 (Y): HA 4.482 4.482 4.704 -0.222 RESID 50 (Y): CA 57.855 57.855 57.197 0.658 RESID 50 (Y): CB 38.721 38.721 38.250 0.471 RESID 50 (Y): H 8.164 8.164 7.618 0.546 N HA C CA CB H RESID 11 (K): 2.850 0.239 -2.813 -0.422 0.654 -0.070 RESID 12 (K): 3.289 0.426 -0.923 -1.179 0.702 -0.149 RESID 13 (Y): 2.720 -0.273 -2.347 0.486 -2.303 0.197 RESID 14 (D): -0.176 -0.204 -3.132 -1.144 -0.512 -0.123 RESID 15 (L): 0.931 -1.238 -1.729 -1.054 -0.722 0.230 RESID 16 (S): -0.249 -0.119 -1.376 1.030 -0.593 -0.585 RESID 17 (K): -0.483 -0.089 -0.049 -0.938 -2.470 0.774 RESID 18 (W): -0.116 -0.282 -0.592 1.830 -4.826 -0.726 RESID 19 (K): 2.705 -0.176 -2.035 1.056 -0.546 0.611 RESID 20 (Y): -2.008 -0.005 -2.762 0.443 -0.304 0.097 RESID 21 (A): -3.784 -0.423 -3.112 0.154 0.740 0.413 RESID 22 (E): -4.541 0.047 -2.029 -1.287 0.417 -1.738 RESID 23 (L): 2.247 0.100 -4.152 0.088 1.237 -0.863 RESID 24 (R): -0.627 -0.220 -3.311 -0.509 0.049 0.680 RESID 25 (D): -0.893 -0.137 -1.788 0.132 -0.507 -0.171 RESID 26 (T): 1.729 -0.200 -3.126 1.585 -0.831 -0.476 RESID 27 (I): 3.347 -0.217 -1.696 0.482 -0.189 0.680 RESID 28 (N): -1.310 -0.131 -1.025 0.659 0.124 -0.059 RESID 29 (T): -0.168 0.200 -2.706 0.374 2.335 0.062 RESID 30 (S): -0.280 -0.281 -0.745 1.376 0.012 0.466 RESID 31 (C): 1.359 0.128 -1.626 -1.874 -0.120 0.294 RESID 32 (D): -1.729 -0.085 -3.316 -1.038 -1.809 0.414 RESID 33 (I): 3.869 -0.441 -0.422 2.186 0.405 -0.153 RESID 34 (E): 0.766 -0.109 -1.871 0.846 -0.596 0.253 RESID 35 (L): 4.227 -0.262 -2.473 -0.764 -0.854 0.090 RESID 36 (L): 1.814 -0.099 -2.624 0.492 1.491 1.351 RESID 37 (A): -0.779 0.033 -1.982 0.325 -0.247 -0.634 RESID 38 (A): 0.270 -0.016 -0.397 0.531 -0.481 -0.563 RESID 39 (C): 0.951 -0.205 -3.156 1.335 0.478 0.171 RESID 40 (R): 1.129 -0.037 -2.786 0.783 0.016 -0.209 RESID 41 (E): 0.421 0.017 -6.769 -0.388 -0.417 0.266 RESID 42 (E): 1.448 0.118 -5.246 -0.246 -0.730 0.016 RESID 43 (F): -1.154 -0.000 -1.735 -0.314 -0.124 0.041 RESID 44 (H): -1.952 -0.097 -3.019 0.016 -0.588 0.315 RESID 45 (R): 1.415 0.038 -2.370 -0.157 0.474 0.545 RESID 46 (R): -1.395 -0.057 -2.241 -0.327 1.039 0.254 RESID 47 (L): 1.795 -0.269 ----- -0.619 -0.138 -0.103 RESID 48 (K): 0.680 -0.334 -1.669 -0.038 -0.867 -0.059 RESID 49 (V): -1.252 0.145 -1.214 -2.321 0.478 -0.355 RESID 50 (Y): 3.142 -0.222 ----- 0.658 0.471 0.546 DATA CS_STAT_INFO N RMS: 2.041 ppm Count: 41 Average Difference: -0.540 +/- 1.992 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 41 Average Difference: 0.118 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 2.613 ppm Count: 39 Average Difference: 2.277 +/- 1.299 ppm DATA CS_STAT_INFO CA RMS: 0.975 ppm Count: 41 Average Difference: -0.074 +/- 0.984 ppm DATA CS_STAT_INFO CB RMS: 1.184 ppm Count: 41 Average Difference: 0.257 +/- 1.170 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 41 Average Difference: -0.043 +/- 0.529 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 10 (T): N 114.351 114.351 114.076 0.275 RESID 10 (T): HA 4.241 4.241 4.101 0.140 RESID 10 (T): C 171.741 171.741 172.802 -1.061 RESID 10 (T): CA 62.002 62.002 62.236 -0.234 RESID 10 (T): CB 69.796 69.796 69.528 0.268 RESID 10 (T): H 8.114 8.114 8.185 -0.071 RESID 11 (K): N 124.677 124.677 121.677 3.000 RESID 11 (K): HA 4.164 4.164 4.383 -0.219 RESID 11 (K): C 172.964 172.964 176.443 -3.479 RESID 11 (K): CA 56.122 56.122 55.700 0.422 RESID 11 (K): CB 32.819 32.819 32.226 0.593 RESID 11 (K): H 8.436 8.436 8.299 0.137 RESID 12 (K): N 123.337 123.337 118.490 4.847 RESID 12 (K): HA 4.093 4.093 3.588 0.505 RESID 12 (K): C 173.147 173.147 175.251 -2.104 RESID 12 (K): CA 56.327 56.327 57.560 -1.233 RESID 12 (K): CB 33.223 33.223 31.962 1.261 RESID 12 (K): H 8.239 8.239 8.268 -0.029 RESID 13 (Y): N 119.233 119.233 118.973 0.260 RESID 13 (Y): HA 4.401 4.401 4.665 -0.264 RESID 13 (Y): C 172.016 172.016 174.852 -2.836 RESID 13 (Y): CA 57.325 57.325 56.817 0.508 RESID 13 (Y): CB 39.864 39.864 41.384 -1.520 RESID 13 (Y): H 8.274 8.274 8.172 0.102 RESID 14 (D): N 120.486 120.486 120.248 0.238 RESID 14 (D): HA 4.677 4.677 4.848 -0.171 RESID 14 (D): C 173.276 173.276 176.390 -3.114 RESID 14 (D): CA 52.719 52.719 53.856 -1.137 RESID 14 (D): CB 40.205 40.205 40.630 -0.425 RESID 14 (D): H 8.603 8.603 8.767 -0.164 RESID 15 (L): N 126.405 126.405 125.482 0.923 RESID 15 (L): HA 3.765 3.765 4.989 -1.224 RESID 15 (L): C 175.592 175.592 177.388 -1.796 RESID 15 (L): CA 53.255 53.255 54.175 -0.919 RESID 15 (L): CB 39.967 39.967 40.595 -0.628 RESID 15 (L): H 8.901 8.901 8.613 0.288 RESID 16 (S): N 116.540 116.540 115.529 1.011 RESID 16 (S): HA 4.100 4.100 4.220 -0.120 RESID 16 (S): C 173.247 173.247 174.270 -1.023 RESID 16 (S): CA 61.720 61.720 60.566 1.154 RESID 16 (S): CB 62.797 62.797 63.574 -0.777 RESID 16 (S): H 8.112 8.112 8.469 -0.357 RESID 17 (K): N 118.008 118.008 118.097 -0.089 RESID 17 (K): HA 4.501 4.501 4.531 -0.030 RESID 17 (K): C 175.079 175.079 175.066 0.013 RESID 17 (K): CA 55.267 55.267 55.854 -0.587 RESID 17 (K): CB 31.977 31.977 33.884 -1.907 RESID 17 (K): H 8.521 8.521 7.960 0.561 RESID 18 (W): N 122.041 122.041 122.799 -0.758 RESID 18 (W): HA 4.578 4.578 4.855 -0.277 RESID 18 (W): C 174.862 174.862 174.903 -0.041 RESID 18 (W): CA 58.371 58.371 57.322 1.049 RESID 18 (W): CB 28.544 28.544 32.512 -3.968 RESID 18 (W): H 7.853 7.853 8.480 -0.627 RESID 19 (K): N 123.185 123.185 121.038 2.147 RESID 19 (K): HA 4.535 4.535 4.737 -0.202 RESID 19 (K): C 175.094 175.094 177.052 -1.958 RESID 19 (K): CA 55.427 55.427 54.980 0.447 RESID 19 (K): CB 33.120 33.120 33.938 -0.818 RESID 19 (K): H 9.544 9.544 8.497 1.047 RESID 20 (Y): N 124.291 124.291 126.082 -1.791 RESID 20 (Y): HA 4.025 4.025 4.086 -0.061 RESID 20 (Y): C 174.531 174.531 177.066 -2.535 RESID 20 (Y): CA 63.149 63.149 62.488 0.661 RESID 20 (Y): CB 38.153 38.153 38.414 -0.261 RESID 20 (Y): H 9.266 9.266 9.284 -0.019 RESID 21 (A): N 117.781 117.781 120.380 -2.599 RESID 21 (A): HA 3.873 3.873 4.269 -0.396 RESID 21 (A): C 176.314 176.314 179.388 -3.074 RESID 21 (A): CA 55.335 55.335 54.854 0.481 RESID 21 (A): CB 18.703 18.703 18.191 0.512 RESID 21 (A): H 8.986 8.986 8.489 0.497 RESID 22 (E): N 115.218 115.218 119.631 -4.413 RESID 22 (E): HA 4.119 4.119 4.219 -0.100 RESID 22 (E): C 177.380 177.380 179.332 -1.952 RESID 22 (E): CA 58.479 58.479 59.272 -0.793 RESID 22 (E): CB 29.870 29.870 29.430 0.440 RESID 22 (E): H 6.854 6.854 7.651 -0.797 RESID 23 (L): N 122.132 122.132 120.330 1.802 RESID 23 (L): HA 4.156 4.156 4.006 0.150 RESID 23 (L): C 174.830 174.830 179.425 -4.595 RESID 23 (L): CA 58.522 58.522 58.372 0.150 RESID 23 (L): CB 43.119 43.119 41.667 1.452 RESID 23 (L): H 7.909 7.909 9.060 -1.151 RESID 24 (R): N 118.051 118.051 118.348 -0.297 RESID 24 (R): HA 3.637 3.637 3.917 -0.280 RESID 24 (R): C 175.240 175.240 178.540 -3.300 RESID 24 (R): CA 58.976 58.976 58.793 0.183 RESID 24 (R): CB 29.862 29.862 29.673 0.189 RESID 24 (R): H 8.250 8.250 7.570 0.680 RESID 25 (D): N 118.179 118.179 119.257 -1.078 RESID 25 (D): HA 4.385 4.385 4.517 -0.132 RESID 25 (D): C 176.554 176.554 178.381 -1.827 RESID 25 (D): CA 57.356 57.356 56.965 0.391 RESID 25 (D): CB 40.042 40.042 40.329 -0.287 RESID 25 (D): H 8.507 8.507 8.191 0.316 RESID 26 (T): N 118.299 118.299 116.519 1.780 RESID 26 (T): HA 3.891 3.891 4.065 -0.174 RESID 26 (T): C 173.365 173.365 176.460 -3.095 RESID 26 (T): CA 67.787 67.787 66.247 1.540 RESID 26 (T): CB 68.120 68.120 68.891 -0.771 RESID 26 (T): H 7.918 7.918 8.384 -0.466 RESID 27 (I): N 122.576 122.576 118.896 3.680 RESID 27 (I): HA 3.625 3.625 3.868 -0.243 RESID 27 (I): C 174.485 174.485 175.649 -1.164 RESID 27 (I): CA 64.711 64.711 63.846 0.865 RESID 27 (I): CB 37.527 37.527 37.927 -0.400 RESID 27 (I): H 8.159 8.159 7.281 0.878 RESID 28 (N): N 115.118 115.118 116.564 -1.446 RESID 28 (N): HA 4.615 4.615 4.732 -0.117 RESID 28 (N): C 173.902 173.902 174.872 -0.970 RESID 28 (N): CA 54.460 54.460 53.548 0.912 RESID 28 (N): CB 39.230 39.230 38.809 0.420 RESID 28 (N): H 7.713 7.713 7.791 -0.078 RESID 29 (T): N 107.730 107.730 107.887 -0.157 RESID 29 (T): HA 4.600 4.600 4.407 0.193 RESID 29 (T): C 172.290 172.290 174.964 -2.674 RESID 29 (T): CA 62.595 62.595 62.221 0.374 RESID 29 (T): CB 72.291 72.291 70.001 2.290 RESID 29 (T): H 7.587 7.587 7.524 0.063 RESID 30 (S): N 117.784 117.784 118.454 -0.670 RESID 30 (S): HA 4.296 4.296 4.593 -0.297 RESID 30 (S): C 172.473 172.473 173.053 -0.580 RESID 30 (S): CA 59.618 59.618 58.142 1.476 RESID 30 (S): CB 64.402 64.402 64.604 -0.202 RESID 30 (S): H 8.698 8.698 8.184 0.514 RESID 31 (C): N 121.196 121.196 119.468 1.728 RESID 31 (C): HA 4.787 4.787 4.625 0.162 RESID 31 (C): C 170.861 170.861 172.313 -1.452 RESID 31 (C): CA 57.372 57.372 58.816 -1.444 RESID 31 (C): CB 28.364 28.364 28.786 -0.422 RESID 31 (C): H 8.713 8.713 8.444 0.269 RESID 32 (D): N 124.610 124.610 126.480 -1.870 RESID 32 (D): HA 4.613 4.613 4.690 -0.077 RESID 32 (D): C 172.541 172.541 175.657 -3.116 RESID 32 (D): CA 53.185 53.185 54.035 -0.850 RESID 32 (D): CB 41.137 41.137 43.207 -2.070 RESID 32 (D): H 8.542 8.542 8.262 0.280 RESID 33 (I): N 125.134 125.134 121.302 3.832 RESID 33 (I): HA 3.686 3.686 4.081 -0.395 RESID 33 (I): C 175.743 175.743 176.194 -0.451 RESID 33 (I): CA 64.710 64.710 62.303 2.407 RESID 33 (I): CB 37.815 37.815 37.227 0.588 RESID 33 (I): H 8.459 8.459 8.589 -0.130 RESID 34 (E): N 121.097 121.097 118.937 2.160 RESID 34 (E): HA 4.131 4.131 4.212 -0.081 RESID 34 (E): C 176.406 176.406 178.324 -1.918 RESID 34 (E): CA 59.333 59.333 58.041 1.292 RESID 34 (E): CB 29.675 29.675 29.711 -0.036 RESID 34 (E): H 8.177 8.177 7.932 0.245 RESID 35 (L): N 124.890 124.890 121.669 3.221 RESID 35 (L): HA 3.611 3.611 4.004 -0.393 RESID 35 (L): C 176.399 176.399 179.076 -2.677 RESID 35 (L): CA 57.068 57.068 57.769 -0.701 RESID 35 (L): CB 40.910 40.910 41.703 -0.793 RESID 35 (L): H 7.831 7.831 8.073 -0.242 RESID 36 (L): N 120.493 120.493 118.550 1.943 RESID 36 (L): HA 3.659 3.659 3.771 -0.112 RESID 36 (L): C 176.280 176.280 179.012 -2.732 RESID 36 (L): CA 58.615 58.615 58.130 0.485 RESID 36 (L): CB 42.469 42.469 40.986 1.483 RESID 36 (L): H 8.843 8.843 7.548 1.295 RESID 37 (A): N 119.956 119.956 120.715 -0.759 RESID 37 (A): HA 3.997 3.997 4.001 -0.004 RESID 37 (A): C 177.606 177.606 179.551 -1.945 RESID 37 (A): CA 55.169 55.169 54.788 0.382 RESID 37 (A): CB 17.620 17.620 17.923 -0.303 RESID 37 (A): H 7.610 7.610 8.222 -0.612 RESID 38 (A): N 121.594 121.594 120.948 0.646 RESID 38 (A): HA 4.103 4.103 4.252 -0.149 RESID 38 (A): C 178.452 178.452 178.867 -0.415 RESID 38 (A): CA 54.855 54.855 54.465 0.390 RESID 38 (A): CB 18.060 18.060 18.532 -0.472 RESID 38 (A): H 7.665 7.665 8.462 -0.797 RESID 39 (C): N 119.263 119.263 118.226 1.037 RESID 39 (C): HA 3.731 3.731 3.885 -0.154 RESID 39 (C): C 173.860 173.860 176.620 -2.760 RESID 39 (C): CA 63.823 63.823 62.399 1.424 RESID 39 (C): CB 27.225 27.225 27.731 -0.506 RESID 39 (C): H 8.766 8.766 8.504 0.262 RESID 40 (R): N 119.658 119.658 119.405 0.253 RESID 40 (R): HA 3.898 3.898 3.871 0.027 RESID 40 (R): C 176.108 176.108 178.715 -2.607 RESID 40 (R): CA 60.482 60.482 59.953 0.529 RESID 40 (R): CB 29.864 29.864 29.948 -0.084 RESID 40 (R): H 8.327 8.327 8.435 -0.108 RESID 41 (E): N 119.358 119.358 118.384 0.974 RESID 41 (E): HA 4.099 4.099 4.037 0.062 RESID 41 (E): C 171.786 171.786 178.944 -7.158 RESID 41 (E): CA 59.213 59.213 59.645 -0.432 RESID 41 (E): CB 29.277 29.277 29.293 -0.016 RESID 41 (E): H 7.929 7.929 7.814 0.115 RESID 42 (E): N 121.281 121.281 119.322 1.959 RESID 42 (E): HA 4.223 4.223 4.151 0.072 RESID 42 (E): C 173.408 173.408 178.838 -5.430 RESID 42 (E): CA 58.319 58.319 58.719 -0.400 RESID 42 (E): CB 28.215 28.215 29.537 -1.322 RESID 42 (E): H 7.945 7.945 7.708 0.237 RESID 43 (F): N 119.271 119.271 120.626 -1.355 RESID 43 (F): HA 4.077 4.077 4.066 0.011 RESID 43 (F): C 175.299 175.299 177.717 -2.418 RESID 43 (F): CA 61.549 61.549 61.730 -0.181 RESID 43 (F): CB 39.134 39.134 39.123 0.011 RESID 43 (F): H 8.624 8.624 8.435 0.189 RESID 44 (H): N 116.374 116.374 117.563 -1.189 RESID 44 (H): HA 4.266 4.266 4.369 -0.103 RESID 44 (H): C 174.771 174.771 177.711 -2.940 RESID 44 (H): CA 59.343 59.343 58.854 0.489 RESID 44 (H): CB 29.488 29.488 30.201 -0.713 RESID 44 (H): H 7.976 7.976 8.184 -0.208 RESID 45 (R): N 120.170 120.170 119.017 1.153 RESID 45 (R): HA 3.946 3.946 4.016 -0.070 RESID 45 (R): C 176.310 176.310 178.708 -2.398 RESID 45 (R): CA 59.206 59.206 59.166 0.040 RESID 45 (R): CB 30.388 30.388 30.055 0.333 RESID 45 (R): H 8.166 8.166 8.032 0.134 RESID 46 (R): N 116.229 116.229 118.930 -2.701 RESID 46 (R): HA 4.065 4.065 4.290 -0.225 RESID 46 (R): C 176.046 176.046 178.487 -2.441 RESID 46 (R): CA 57.691 57.691 58.471 -0.780 RESID 46 (R): CB 30.248 30.248 29.798 0.450 RESID 46 (R): H 7.764 7.764 7.963 -0.199 RESID 47 (L): N 119.010 119.010 118.582 0.428 RESID 47 (L): HA 4.135 4.135 4.105 0.030 RESID 47 (L): CA 55.957 55.957 57.697 -1.740 RESID 47 (L): CB 42.024 42.024 41.240 0.783 RESID 47 (L): H 7.557 7.557 7.278 0.279 RESID 48 (K): N 119.277 119.277 116.414 2.863 RESID 48 (K): HA 4.075 4.075 4.052 0.023 RESID 48 (K): C 176.354 176.354 176.866 -0.512 RESID 48 (K): CA 56.655 56.655 58.337 -1.682 RESID 48 (K): CB 32.410 32.410 32.752 -0.342 RESID 48 (K): H 7.662 7.662 7.576 0.086 RESID 49 (V): N 119.095 119.095 116.302 2.793 RESID 49 (V): HA 3.972 3.972 3.848 0.124 RESID 49 (V): C 174.195 174.195 173.839 0.356 RESID 49 (V): CA 62.214 62.214 60.457 1.757 RESID 49 (V): CB 32.747 32.747 34.152 -1.405 RESID 49 (V): H 7.688 7.688 7.441 0.247 RESID 50 (Y): N 123.606 123.606 127.724 -4.118 RESID 50 (Y): HA 4.482 4.482 4.646 -0.164 RESID 50 (Y): CA 57.855 57.855 57.017 0.837 RESID 50 (Y): CB 38.721 38.721 38.648 0.074 RESID 50 (Y): H 8.164 8.164 7.813 0.351 N HA C CA CB H RESID 11 (K): 3.000 -0.219 -3.479 0.422 0.593 0.137 RESID 12 (K): 4.847 0.505 -2.104 -1.233 1.261 -0.029 RESID 13 (Y): 0.260 -0.264 -2.836 0.508 -1.520 0.102 RESID 14 (D): 0.238 -0.171 -3.114 -1.137 -0.425 -0.164 RESID 15 (L): 0.923 -1.224 -1.796 -0.919 -0.628 0.288 RESID 16 (S): 1.011 -0.120 -1.023 1.154 -0.777 -0.357 RESID 17 (K): -0.089 -0.030 0.013 -0.587 -1.907 0.561 RESID 18 (W): -0.758 -0.277 -0.041 1.049 -3.968 -0.627 RESID 19 (K): 2.147 -0.202 -1.958 0.447 -0.818 1.047 RESID 20 (Y): -1.791 -0.061 -2.535 0.661 -0.261 -0.019 RESID 21 (A): -2.599 -0.396 -3.074 0.481 0.512 0.497 RESID 22 (E): -4.413 -0.100 -1.952 -0.793 0.440 -0.797 RESID 23 (L): 1.802 0.150 -4.595 0.150 1.452 -1.151 RESID 24 (R): -0.297 -0.280 -3.300 0.183 0.189 0.680 RESID 25 (D): -1.078 -0.132 -1.827 0.391 -0.287 0.316 RESID 26 (T): 1.780 -0.174 -3.095 1.540 -0.771 -0.466 RESID 27 (I): 3.680 -0.243 -1.164 0.865 -0.400 0.878 RESID 28 (N): -1.446 -0.117 -0.970 0.912 0.420 -0.078 RESID 29 (T): -0.157 0.193 -2.674 0.374 2.290 0.063 RESID 30 (S): -0.670 -0.297 -0.580 1.476 -0.202 0.514 RESID 31 (C): 1.728 0.162 -1.452 -1.444 -0.422 0.269 RESID 32 (D): -1.870 -0.077 -3.116 -0.850 -2.070 0.280 RESID 33 (I): 3.832 -0.395 -0.451 2.407 0.588 -0.130 RESID 34 (E): 2.160 -0.081 -1.918 1.292 -0.036 0.245 RESID 35 (L): 3.221 -0.393 -2.677 -0.701 -0.793 -0.242 RESID 36 (L): 1.943 -0.112 -2.732 0.485 1.483 1.295 RESID 37 (A): -0.759 -0.004 -1.945 0.382 -0.303 -0.612 RESID 38 (A): 0.646 -0.149 -0.415 0.390 -0.472 -0.797 RESID 39 (C): 1.037 -0.154 -2.760 1.424 -0.506 0.262 RESID 40 (R): 0.253 0.027 -2.607 0.529 -0.084 -0.108 RESID 41 (E): 0.974 0.062 -7.158 -0.432 -0.016 0.115 RESID 42 (E): 1.959 0.072 -5.430 -0.400 -1.322 0.237 RESID 43 (F): -1.355 0.011 -2.418 -0.181 0.011 0.189 RESID 44 (H): -1.189 -0.103 -2.940 0.489 -0.713 -0.208 RESID 45 (R): 1.153 -0.070 -2.398 0.040 0.333 0.134 RESID 46 (R): -2.701 -0.225 -2.441 -0.780 0.450 -0.199 RESID 47 (L): 0.428 0.030 ----- -1.740 0.783 0.279 RESID 48 (K): 2.863 0.023 -0.512 -1.682 -0.342 0.086 RESID 49 (V): 2.793 0.124 0.356 1.757 -1.405 0.247 RESID 50 (Y): -4.118 -0.164 ----- 0.837 0.074 0.351 DATA CS_STAT_INFO N RMS: 2.124 ppm Count: 41 Average Difference: -0.480 +/- 2.094 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 41 Average Difference: 0.115 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 2.650 ppm Count: 39 Average Difference: 2.210 +/- 1.482 ppm DATA CS_STAT_INFO CA RMS: 0.980 ppm Count: 41 Average Difference: -0.184 +/- 0.975 ppm DATA CS_STAT_INFO CB RMS: 1.082 ppm Count: 41 Average Difference: 0.227 +/- 1.071 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 41 Average Difference: -0.074 +/- 0.485 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 10 (T): N 114.351 114.351 113.690 0.661 RESID 10 (T): HA 4.241 4.241 4.476 -0.235 RESID 10 (T): C 171.741 171.741 173.085 -1.344 RESID 10 (T): CA 62.002 62.002 61.730 0.272 RESID 10 (T): CB 69.796 69.796 69.665 0.132 RESID 10 (T): H 8.114 8.114 7.962 0.152 RESID 11 (K): N 124.677 124.677 122.693 1.984 RESID 11 (K): HA 4.164 4.164 4.321 -0.157 RESID 11 (K): C 172.964 172.964 175.496 -2.532 RESID 11 (K): CA 56.122 56.122 56.362 -0.240 RESID 11 (K): CB 32.819 32.819 32.754 0.065 RESID 11 (K): H 8.436 8.436 8.334 0.102 RESID 12 (K): N 123.337 123.337 119.651 3.686 RESID 12 (K): HA 4.093 4.093 3.568 0.525 RESID 12 (K): C 173.147 173.147 175.181 -2.034 RESID 12 (K): CA 56.327 56.327 57.274 -0.947 RESID 12 (K): CB 33.223 33.223 31.210 2.013 RESID 12 (K): H 8.239 8.239 8.166 0.073 RESID 13 (Y): N 119.233 119.233 117.666 1.567 RESID 13 (Y): HA 4.401 4.401 4.648 -0.247 RESID 13 (Y): C 172.016 172.016 174.483 -2.467 RESID 13 (Y): CA 57.325 57.325 57.127 0.198 RESID 13 (Y): CB 39.864 39.864 41.519 -1.655 RESID 13 (Y): H 8.274 8.274 7.923 0.351 RESID 14 (D): N 120.486 120.486 123.434 -2.948 RESID 14 (D): HA 4.677 4.677 5.073 -0.396 RESID 14 (D): C 173.276 173.276 175.993 -2.717 RESID 14 (D): CA 52.719 52.719 54.066 -1.347 RESID 14 (D): CB 40.205 40.205 41.442 -1.237 RESID 14 (D): H 8.603 8.603 8.794 -0.191 RESID 15 (L): N 126.405 126.405 125.501 0.904 RESID 15 (L): HA 3.765 3.765 5.089 -1.324 RESID 15 (L): C 175.592 175.592 177.483 -1.891 RESID 15 (L): CA 53.255 53.255 54.418 -1.163 RESID 15 (L): CB 39.967 39.967 41.352 -1.385 RESID 15 (L): H 8.901 8.901 8.674 0.227 RESID 16 (S): N 116.540 116.540 115.917 0.623 RESID 16 (S): HA 4.100 4.100 4.235 -0.135 RESID 16 (S): C 173.247 173.247 174.743 -1.496 RESID 16 (S): CA 61.720 61.720 60.444 1.276 RESID 16 (S): CB 62.797 62.797 63.352 -0.555 RESID 16 (S): H 8.112 8.112 8.013 0.099 RESID 17 (K): N 118.008 118.008 120.542 -2.534 RESID 17 (K): HA 4.501 4.501 4.577 -0.076 RESID 17 (K): C 175.079 175.079 175.124 -0.045 RESID 17 (K): CA 55.267 55.267 56.002 -0.735 RESID 17 (K): CB 31.977 31.977 34.372 -2.395 RESID 17 (K): H 8.521 8.521 8.196 0.325 RESID 18 (W): N 122.041 122.041 122.234 -0.193 RESID 18 (W): HA 4.578 4.578 4.758 -0.180 RESID 18 (W): C 174.862 174.862 174.996 -0.134 RESID 18 (W): CA 58.371 58.371 57.061 1.310 RESID 18 (W): CB 28.544 28.544 31.935 -3.391 RESID 18 (W): H 7.853 7.853 8.481 -0.628 RESID 19 (K): N 123.185 123.185 121.680 1.505 RESID 19 (K): HA 4.535 4.535 4.777 -0.242 RESID 19 (K): C 175.094 175.094 176.659 -1.565 RESID 19 (K): CA 55.427 55.427 54.831 0.596 RESID 19 (K): CB 33.120 33.120 33.952 -0.832 RESID 19 (K): H 9.544 9.544 8.609 0.935 RESID 20 (Y): N 124.291 124.291 126.034 -1.743 RESID 20 (Y): HA 4.025 4.025 4.027 -0.002 RESID 20 (Y): C 174.531 174.531 177.160 -2.629 RESID 20 (Y): CA 63.149 63.149 62.677 0.472 RESID 20 (Y): CB 38.153 38.153 38.525 -0.372 RESID 20 (Y): H 9.266 9.266 9.256 0.010 RESID 21 (A): N 117.781 117.781 121.256 -3.475 RESID 21 (A): HA 3.873 3.873 4.341 -0.468 RESID 21 (A): C 176.314 176.314 179.606 -3.292 RESID 21 (A): CA 55.335 55.335 54.969 0.366 RESID 21 (A): CB 18.703 18.703 17.837 0.866 RESID 21 (A): H 8.986 8.986 8.541 0.445 RESID 22 (E): N 115.218 115.218 119.531 -4.313 RESID 22 (E): HA 4.119 4.119 4.147 -0.028 RESID 22 (E): C 177.380 177.380 179.302 -1.922 RESID 22 (E): CA 58.479 58.479 59.476 -0.997 RESID 22 (E): CB 29.870 29.870 29.416 0.454 RESID 22 (E): H 6.854 6.854 8.466 -1.612 RESID 23 (L): N 122.132 122.132 119.788 2.344 RESID 23 (L): HA 4.156 4.156 4.085 0.071 RESID 23 (L): C 174.830 174.830 179.736 -4.906 RESID 23 (L): CA 58.522 58.522 58.331 0.191 RESID 23 (L): CB 43.119 43.119 41.578 1.541 RESID 23 (L): H 7.909 7.909 9.038 -1.129 RESID 24 (R): N 118.051 118.051 118.884 -0.833 RESID 24 (R): HA 3.637 3.637 3.983 -0.346 RESID 24 (R): C 175.240 175.240 178.251 -3.011 RESID 24 (R): CA 58.976 58.976 58.870 0.106 RESID 24 (R): CB 29.862 29.862 29.831 0.031 RESID 24 (R): H 8.250 8.250 7.589 0.661 RESID 25 (D): N 118.179 118.179 118.367 -0.188 RESID 25 (D): HA 4.385 4.385 4.426 -0.041 RESID 25 (D): C 176.554 176.554 178.158 -1.604 RESID 25 (D): CA 57.356 57.356 57.294 0.062 RESID 25 (D): CB 40.042 40.042 40.907 -0.865 RESID 25 (D): H 8.507 8.507 8.422 0.085 RESID 26 (T): N 118.299 118.299 115.311 2.988 RESID 26 (T): HA 3.891 3.891 4.039 -0.148 RESID 26 (T): C 173.365 173.365 176.474 -3.109 RESID 26 (T): CA 67.787 67.787 66.834 0.953 RESID 26 (T): CB 68.120 68.120 69.124 -1.004 RESID 26 (T): H 7.918 7.918 8.399 -0.481 RESID 27 (I): N 122.576 122.576 119.795 2.781 RESID 27 (I): HA 3.625 3.625 3.800 -0.175 RESID 27 (I): C 174.485 174.485 176.531 -2.046 RESID 27 (I): CA 64.711 64.711 64.671 0.040 RESID 27 (I): CB 37.527 37.527 37.722 -0.195 RESID 27 (I): H 8.159 8.159 7.552 0.607 RESID 28 (N): N 115.118 115.118 115.262 -0.144 RESID 28 (N): HA 4.615 4.615 4.800 -0.185 RESID 28 (N): C 173.902 173.902 175.016 -1.114 RESID 28 (N): CA 54.460 54.460 53.505 0.955 RESID 28 (N): CB 39.230 39.230 39.083 0.147 RESID 28 (N): H 7.713 7.713 7.927 -0.214 RESID 29 (T): N 107.730 107.730 109.855 -2.125 RESID 29 (T): HA 4.600 4.600 4.448 0.152 RESID 29 (T): C 172.290 172.290 174.707 -2.417 RESID 29 (T): CA 62.595 62.595 62.576 0.019 RESID 29 (T): CB 72.291 72.291 70.306 1.985 RESID 29 (T): H 7.587 7.587 7.573 0.014 RESID 30 (S): N 117.784 117.784 118.434 -0.650 RESID 30 (S): HA 4.296 4.296 4.567 -0.271 RESID 30 (S): C 172.473 172.473 173.370 -0.897 RESID 30 (S): CA 59.618 59.618 58.253 1.365 RESID 30 (S): CB 64.402 64.402 64.351 0.051 RESID 30 (S): H 8.698 8.698 8.407 0.291 RESID 31 (C): N 121.196 121.196 119.389 1.807 RESID 31 (C): HA 4.787 4.787 4.626 0.161 RESID 31 (C): C 170.861 170.861 172.406 -1.545 RESID 31 (C): CA 57.372 57.372 58.962 -1.590 RESID 31 (C): CB 28.364 28.364 28.773 -0.409 RESID 31 (C): H 8.713 8.713 8.375 0.338 RESID 32 (D): N 124.610 124.610 126.492 -1.882 RESID 32 (D): HA 4.613 4.613 4.684 -0.071 RESID 32 (D): C 172.541 172.541 175.756 -3.215 RESID 32 (D): CA 53.185 53.185 54.049 -0.864 RESID 32 (D): CB 41.137 41.137 42.947 -1.810 RESID 32 (D): H 8.542 8.542 8.137 0.405 RESID 33 (I): N 125.134 125.134 121.150 3.984 RESID 33 (I): HA 3.686 3.686 4.116 -0.430 RESID 33 (I): C 175.743 175.743 176.127 -0.384 RESID 33 (I): CA 64.710 64.710 62.499 2.211 RESID 33 (I): CB 37.815 37.815 37.391 0.424 RESID 33 (I): H 8.459 8.459 8.595 -0.136 RESID 34 (E): N 121.097 121.097 120.200 0.897 RESID 34 (E): HA 4.131 4.131 4.349 -0.218 RESID 34 (E): C 176.406 176.406 178.246 -1.840 RESID 34 (E): CA 59.333 59.333 58.099 1.234 RESID 34 (E): CB 29.675 29.675 30.275 -0.600 RESID 34 (E): H 8.177 8.177 7.834 0.343 RESID 35 (L): N 124.890 124.890 120.608 4.282 RESID 35 (L): HA 3.611 3.611 3.754 -0.143 RESID 35 (L): C 176.399 176.399 178.902 -2.503 RESID 35 (L): CA 57.068 57.068 57.725 -0.657 RESID 35 (L): CB 40.910 40.910 41.666 -0.756 RESID 35 (L): H 7.831 7.831 7.649 0.182 RESID 36 (L): N 120.493 120.493 118.537 1.956 RESID 36 (L): HA 3.659 3.659 3.726 -0.067 RESID 36 (L): C 176.280 176.280 178.916 -2.636 RESID 36 (L): CA 58.615 58.615 58.089 0.526 RESID 36 (L): CB 42.469 42.469 40.957 1.512 RESID 36 (L): H 8.843 8.843 7.444 1.399 RESID 37 (A): N 119.956 119.956 120.723 -0.767 RESID 37 (A): HA 3.997 3.997 3.938 0.059 RESID 37 (A): C 177.606 177.606 179.488 -1.882 RESID 37 (A): CA 55.169 55.169 54.762 0.407 RESID 37 (A): CB 17.620 17.620 17.877 -0.257 RESID 37 (A): H 7.610 7.610 8.190 -0.580 RESID 38 (A): N 121.594 121.594 120.733 0.861 RESID 38 (A): HA 4.103 4.103 4.006 0.097 RESID 38 (A): C 178.452 178.452 178.637 -0.185 RESID 38 (A): CA 54.855 54.855 54.583 0.272 RESID 38 (A): CB 18.060 18.060 18.267 -0.207 RESID 38 (A): H 7.665 7.665 8.329 -0.664 RESID 39 (C): N 119.263 119.263 117.915 1.348 RESID 39 (C): HA 3.731 3.731 3.786 -0.055 RESID 39 (C): C 173.860 173.860 176.701 -2.841 RESID 39 (C): CA 63.823 63.823 62.733 1.090 RESID 39 (C): CB 27.225 27.225 27.646 -0.421 RESID 39 (C): H 8.766 8.766 8.405 0.361 RESID 40 (R): N 119.658 119.658 119.097 0.561 RESID 40 (R): HA 3.898 3.898 3.864 0.034 RESID 40 (R): C 176.108 176.108 178.570 -2.462 RESID 40 (R): CA 60.482 60.482 59.637 0.845 RESID 40 (R): CB 29.864 29.864 29.598 0.266 RESID 40 (R): H 8.327 8.327 8.290 0.037 RESID 41 (E): N 119.358 119.358 118.102 1.256 RESID 41 (E): HA 4.099 4.099 3.837 0.262 RESID 41 (E): C 171.786 171.786 178.808 -7.022 RESID 41 (E): CA 59.213 59.213 59.424 -0.211 RESID 41 (E): CB 29.277 29.277 29.074 0.203 RESID 41 (E): H 7.929 7.929 7.662 0.267 RESID 42 (E): N 121.281 121.281 119.062 2.219 RESID 42 (E): HA 4.223 4.223 4.098 0.125 RESID 42 (E): C 173.408 173.408 178.908 -5.500 RESID 42 (E): CA 58.319 58.319 58.123 0.195 RESID 42 (E): CB 28.215 28.215 29.038 -0.823 RESID 42 (E): H 7.945 7.945 7.655 0.290 RESID 43 (F): N 119.271 119.271 121.089 -1.818 RESID 43 (F): HA 4.077 4.077 4.024 0.053 RESID 43 (F): C 175.299 175.299 177.411 -2.112 RESID 43 (F): CA 61.549 61.549 61.853 -0.304 RESID 43 (F): CB 39.134 39.134 39.059 0.075 RESID 43 (F): H 8.624 8.624 8.334 0.290 RESID 44 (H): N 116.374 116.374 115.697 0.677 RESID 44 (H): HA 4.266 4.266 4.451 -0.185 RESID 44 (H): C 174.771 174.771 177.835 -3.064 RESID 44 (H): CA 59.343 59.343 58.544 0.799 RESID 44 (H): CB 29.488 29.488 29.819 -0.331 RESID 44 (H): H 7.976 7.976 8.196 -0.220 RESID 45 (R): N 120.170 120.170 119.568 0.602 RESID 45 (R): HA 3.946 3.946 4.056 -0.110 RESID 45 (R): C 176.310 176.310 178.518 -2.208 RESID 45 (R): CA 59.206 59.206 59.324 -0.118 RESID 45 (R): CB 30.388 30.388 29.856 0.532 RESID 45 (R): H 8.166 8.166 8.030 0.136 RESID 46 (R): N 116.229 116.229 118.654 -2.425 RESID 46 (R): HA 4.065 4.065 4.108 -0.043 RESID 46 (R): C 176.046 176.046 178.442 -2.396 RESID 46 (R): CA 57.691 57.691 57.671 0.020 RESID 46 (R): CB 30.248 30.248 29.333 0.915 RESID 46 (R): H 7.764 7.764 7.460 0.304 RESID 47 (L): N 119.010 119.010 119.703 -0.693 RESID 47 (L): HA 4.135 4.135 4.077 0.058 RESID 47 (L): CA 55.957 55.957 57.289 -1.332 RESID 47 (L): CB 42.024 42.024 41.353 0.671 RESID 47 (L): H 7.557 7.557 7.582 -0.025 RESID 48 (K): N 119.277 119.277 117.606 1.671 RESID 48 (K): HA 4.075 4.075 4.028 0.047 RESID 48 (K): C 176.354 176.354 177.726 -1.372 RESID 48 (K): CA 56.655 56.655 58.153 -1.498 RESID 48 (K): CB 32.410 32.410 32.674 -0.264 RESID 48 (K): H 7.662 7.662 7.615 0.047 RESID 49 (V): N 119.095 119.095 118.797 0.298 RESID 49 (V): HA 3.972 3.972 3.956 0.016 RESID 49 (V): C 174.195 174.195 174.945 -0.750 RESID 49 (V): CA 62.214 62.214 60.690 1.524 RESID 49 (V): CB 32.747 32.747 32.772 -0.025 RESID 49 (V): H 7.688 7.688 7.260 0.428 RESID 50 (Y): N 123.606 123.606 127.653 -4.047 RESID 50 (Y): HA 4.482 4.482 4.456 0.026 RESID 50 (Y): CA 57.855 57.855 56.533 1.322 RESID 50 (Y): CB 38.721 38.721 36.099 2.622 RESID 50 (Y): H 8.164 8.164 7.972 0.192 N HA C CA CB H RESID 11 (K): 1.984 -0.157 -2.532 -0.240 0.065 0.102 RESID 12 (K): 3.686 0.525 -2.034 -0.947 2.013 0.073 RESID 13 (Y): 1.567 -0.247 -2.467 0.198 -1.655 0.351 RESID 14 (D): -2.948 -0.396 -2.717 -1.347 -1.237 -0.191 RESID 15 (L): 0.904 -1.324 -1.891 -1.163 -1.385 0.227 RESID 16 (S): 0.623 -0.135 -1.496 1.276 -0.555 0.099 RESID 17 (K): -2.534 -0.076 -0.045 -0.735 -2.395 0.325 RESID 18 (W): -0.193 -0.180 -0.134 1.310 -3.391 -0.628 RESID 19 (K): 1.505 -0.242 -1.565 0.596 -0.832 0.935 RESID 20 (Y): -1.743 -0.002 -2.629 0.472 -0.372 0.010 RESID 21 (A): -3.475 -0.468 -3.292 0.366 0.866 0.445 RESID 22 (E): -4.313 -0.028 -1.922 -0.997 0.454 -1.612 RESID 23 (L): 2.344 0.071 -4.906 0.191 1.541 -1.129 RESID 24 (R): -0.833 -0.346 -3.011 0.106 0.031 0.661 RESID 25 (D): -0.188 -0.041 -1.604 0.062 -0.865 0.085 RESID 26 (T): 2.988 -0.148 -3.109 0.953 -1.004 -0.481 RESID 27 (I): 2.781 -0.175 -2.046 0.040 -0.195 0.607 RESID 28 (N): -0.144 -0.185 -1.114 0.955 0.147 -0.214 RESID 29 (T): -2.125 0.152 -2.417 0.019 1.985 0.014 RESID 30 (S): -0.650 -0.271 -0.897 1.365 0.051 0.291 RESID 31 (C): 1.807 0.161 -1.545 -1.590 -0.409 0.338 RESID 32 (D): -1.882 -0.071 -3.215 -0.864 -1.810 0.405 RESID 33 (I): 3.984 -0.430 -0.384 2.211 0.424 -0.136 RESID 34 (E): 0.897 -0.218 -1.840 1.234 -0.600 0.343 RESID 35 (L): 4.282 -0.143 -2.503 -0.657 -0.756 0.182 RESID 36 (L): 1.956 -0.067 -2.636 0.526 1.512 1.399 RESID 37 (A): -0.767 0.059 -1.882 0.407 -0.257 -0.580 RESID 38 (A): 0.861 0.097 -0.185 0.272 -0.207 -0.664 RESID 39 (C): 1.348 -0.055 -2.841 1.090 -0.421 0.361 RESID 40 (R): 0.561 0.034 -2.462 0.845 0.266 0.037 RESID 41 (E): 1.256 0.262 -7.022 -0.211 0.203 0.267 RESID 42 (E): 2.219 0.125 -5.500 0.195 -0.823 0.290 RESID 43 (F): -1.818 0.053 -2.112 -0.304 0.075 0.290 RESID 44 (H): 0.677 -0.185 -3.064 0.799 -0.331 -0.220 RESID 45 (R): 0.602 -0.110 -2.208 -0.118 0.532 0.136 RESID 46 (R): -2.425 -0.043 -2.396 0.020 0.915 0.304 RESID 47 (L): -0.693 0.058 ----- -1.332 0.671 -0.025 RESID 48 (K): 1.671 0.047 -1.372 -1.498 -0.264 0.047 RESID 49 (V): 0.298 0.016 -0.750 1.524 -0.025 0.428 RESID 50 (Y): -4.047 0.026 ----- 1.322 2.622 0.192 DATA CS_STAT_INFO N RMS: 2.130 ppm Count: 41 Average Difference: -0.261 +/- 2.140 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 41 Average Difference: 0.105 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 2.615 ppm Count: 39 Average Difference: 2.233 +/- 1.378 ppm DATA CS_STAT_INFO CA RMS: 0.924 ppm Count: 41 Average Difference: -0.162 +/- 0.921 ppm DATA CS_STAT_INFO CB RMS: 1.151 ppm Count: 41 Average Difference: 0.129 +/- 1.158 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 41 Average Difference: -0.086 +/- 0.513 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 10 (T): N 114.351 114.351 113.595 0.756 RESID 10 (T): HA 4.241 4.241 4.541 -0.300 RESID 10 (T): C 171.741 171.741 173.166 -1.425 RESID 10 (T): CA 62.002 62.002 62.216 -0.214 RESID 10 (T): CB 69.796 69.796 69.668 0.128 RESID 10 (T): H 8.114 8.114 7.791 0.323 RESID 11 (K): N 124.677 124.677 124.256 0.421 RESID 11 (K): HA 4.164 4.164 4.259 -0.095 RESID 11 (K): C 172.964 172.964 174.555 -1.591 RESID 11 (K): CA 56.122 56.122 56.631 -0.509 RESID 11 (K): CB 32.819 32.819 33.595 -0.776 RESID 11 (K): H 8.436 8.436 8.262 0.174 RESID 12 (K): N 123.337 123.337 121.508 1.829 RESID 12 (K): HA 4.093 4.093 4.155 -0.062 RESID 12 (K): C 173.147 173.147 174.457 -1.310 RESID 12 (K): CA 56.327 56.327 55.062 1.265 RESID 12 (K): CB 33.223 33.223 33.521 -0.298 RESID 12 (K): H 8.239 8.239 7.869 0.370 RESID 13 (Y): N 119.233 119.233 118.509 0.724 RESID 13 (Y): HA 4.401 4.401 4.667 -0.266 RESID 13 (Y): C 172.016 172.016 174.171 -2.155 RESID 13 (Y): CA 57.325 57.325 57.197 0.128 RESID 13 (Y): CB 39.864 39.864 41.146 -1.282 RESID 13 (Y): H 8.274 8.274 8.082 0.192 RESID 14 (D): N 120.486 120.486 124.221 -3.735 RESID 14 (D): HA 4.677 4.677 4.998 -0.321 RESID 14 (D): C 173.276 173.276 176.268 -2.992 RESID 14 (D): CA 52.719 52.719 54.192 -1.473 RESID 14 (D): CB 40.205 40.205 41.322 -1.117 RESID 14 (D): H 8.603 8.603 8.785 -0.182 RESID 15 (L): N 126.405 126.405 125.152 1.253 RESID 15 (L): HA 3.765 3.765 5.028 -1.263 RESID 15 (L): C 175.592 175.592 177.156 -1.564 RESID 15 (L): CA 53.255 53.255 54.459 -1.204 RESID 15 (L): CB 39.967 39.967 40.955 -0.988 RESID 15 (L): H 8.901 8.901 8.586 0.315 RESID 16 (S): N 116.540 116.540 115.276 1.264 RESID 16 (S): HA 4.100 4.100 4.227 -0.127 RESID 16 (S): C 173.247 173.247 175.075 -1.828 RESID 16 (S): CA 61.720 61.720 60.298 1.422 RESID 16 (S): CB 62.797 62.797 63.390 -0.593 RESID 16 (S): H 8.112 8.112 8.057 0.055 RESID 17 (K): N 118.008 118.008 120.944 -2.936 RESID 17 (K): HA 4.501 4.501 4.616 -0.115 RESID 17 (K): C 175.079 175.079 175.098 -0.019 RESID 17 (K): CA 55.267 55.267 56.109 -0.842 RESID 17 (K): CB 31.977 31.977 34.779 -2.802 RESID 17 (K): H 8.521 8.521 8.166 0.355 RESID 18 (W): N 122.041 122.041 122.636 -0.595 RESID 18 (W): HA 4.578 4.578 4.829 -0.251 RESID 18 (W): C 174.862 174.862 174.939 -0.077 RESID 18 (W): CA 58.371 58.371 57.226 1.145 RESID 18 (W): CB 28.544 28.544 32.375 -3.831 RESID 18 (W): H 7.853 7.853 8.530 -0.677 RESID 19 (K): N 123.185 123.185 121.769 1.416 RESID 19 (K): HA 4.535 4.535 4.700 -0.165 RESID 19 (K): C 175.094 175.094 177.003 -1.909 RESID 19 (K): CA 55.427 55.427 54.957 0.470 RESID 19 (K): CB 33.120 33.120 33.751 -0.631 RESID 19 (K): H 9.544 9.544 8.496 1.048 RESID 20 (Y): N 124.291 124.291 125.880 -1.589 RESID 20 (Y): HA 4.025 4.025 4.036 -0.011 RESID 20 (Y): C 174.531 174.531 176.985 -2.454 RESID 20 (Y): CA 63.149 63.149 62.360 0.789 RESID 20 (Y): CB 38.153 38.153 38.343 -0.190 RESID 20 (Y): H 9.266 9.266 9.231 0.035 RESID 21 (A): N 117.781 117.781 121.331 -3.550 RESID 21 (A): HA 3.873 3.873 4.208 -0.335 RESID 21 (A): C 176.314 176.314 179.507 -3.193 RESID 21 (A): CA 55.335 55.335 54.909 0.426 RESID 21 (A): CB 18.703 18.703 17.839 0.864 RESID 21 (A): H 8.986 8.986 8.480 0.506 RESID 22 (E): N 115.218 115.218 119.469 -4.251 RESID 22 (E): HA 4.119 4.119 4.160 -0.041 RESID 22 (E): C 177.380 177.380 179.435 -2.055 RESID 22 (E): CA 58.479 58.479 59.460 -0.981 RESID 22 (E): CB 29.870 29.870 29.304 0.566 RESID 22 (E): H 6.854 6.854 8.470 -1.616 RESID 23 (L): N 122.132 122.132 119.466 2.666 RESID 23 (L): HA 4.156 4.156 4.003 0.153 RESID 23 (L): C 174.830 174.830 179.450 -4.620 RESID 23 (L): CA 58.522 58.522 58.340 0.182 RESID 23 (L): CB 43.119 43.119 41.624 1.495 RESID 23 (L): H 7.909 7.909 8.946 -1.037 RESID 24 (R): N 118.051 118.051 118.525 -0.474 RESID 24 (R): HA 3.637 3.637 3.877 -0.240 RESID 24 (R): C 175.240 175.240 178.114 -2.874 RESID 24 (R): CA 58.976 58.976 59.499 -0.523 RESID 24 (R): CB 29.862 29.862 29.861 0.001 RESID 24 (R): H 8.250 8.250 7.422 0.828 RESID 25 (D): N 118.179 118.179 118.966 -0.787 RESID 25 (D): HA 4.385 4.385 4.417 -0.032 RESID 25 (D): C 176.554 176.554 178.402 -1.848 RESID 25 (D): CA 57.356 57.356 57.569 -0.213 RESID 25 (D): CB 40.042 40.042 40.916 -0.875 RESID 25 (D): H 8.507 8.507 8.600 -0.093 RESID 26 (T): N 118.299 118.299 115.985 2.314 RESID 26 (T): HA 3.891 3.891 4.056 -0.165 RESID 26 (T): C 173.365 173.365 176.704 -3.339 RESID 26 (T): CA 67.787 67.787 66.389 1.397 RESID 26 (T): CB 68.120 68.120 68.754 -0.634 RESID 26 (T): H 7.918 7.918 8.482 -0.564 RESID 27 (I): N 122.576 122.576 119.702 2.874 RESID 27 (I): HA 3.625 3.625 3.840 -0.215 RESID 27 (I): C 174.485 174.485 176.522 -2.037 RESID 27 (I): CA 64.711 64.711 64.245 0.466 RESID 27 (I): CB 37.527 37.527 37.683 -0.156 RESID 27 (I): H 8.159 8.159 7.277 0.882 RESID 28 (N): N 115.118 115.118 116.018 -0.900 RESID 28 (N): HA 4.615 4.615 4.761 -0.146 RESID 28 (N): C 173.902 173.902 174.983 -1.081 RESID 28 (N): CA 54.460 54.460 53.837 0.623 RESID 28 (N): CB 39.230 39.230 39.526 -0.296 RESID 28 (N): H 7.713 7.713 7.868 -0.155 RESID 29 (T): N 107.730 107.730 110.826 -3.096 RESID 29 (T): HA 4.600 4.600 4.445 0.155 RESID 29 (T): C 172.290 172.290 174.829 -2.539 RESID 29 (T): CA 62.595 62.595 62.395 0.200 RESID 29 (T): CB 72.291 72.291 70.168 2.123 RESID 29 (T): H 7.587 7.587 7.454 0.133 RESID 30 (S): N 117.784 117.784 117.245 0.539 RESID 30 (S): HA 4.296 4.296 4.684 -0.388 RESID 30 (S): C 172.473 172.473 173.422 -0.949 RESID 30 (S): CA 59.618 59.618 57.829 1.789 RESID 30 (S): CB 64.402 64.402 64.495 -0.093 RESID 30 (S): H 8.698 8.698 8.385 0.313 RESID 31 (C): N 121.196 121.196 117.906 3.290 RESID 31 (C): HA 4.787 4.787 4.759 0.028 RESID 31 (C): C 170.861 170.861 172.499 -1.638 RESID 31 (C): CA 57.372 57.372 58.686 -1.314 RESID 31 (C): CB 28.364 28.364 29.862 -1.498 RESID 31 (C): H 8.713 8.713 8.259 0.454 RESID 32 (D): N 124.610 124.610 123.280 1.330 RESID 32 (D): HA 4.613 4.613 4.755 -0.142 RESID 32 (D): C 172.541 172.541 175.560 -3.019 RESID 32 (D): CA 53.185 53.185 53.906 -0.721 RESID 32 (D): CB 41.137 41.137 43.156 -2.019 RESID 32 (D): H 8.542 8.542 8.198 0.344 RESID 33 (I): N 125.134 125.134 121.346 3.788 RESID 33 (I): HA 3.686 3.686 4.037 -0.351 RESID 33 (I): C 175.743 175.743 176.076 -0.333 RESID 33 (I): CA 64.710 64.710 62.901 1.809 RESID 33 (I): CB 37.815 37.815 38.096 -0.281 RESID 33 (I): H 8.459 8.459 8.557 -0.098 RESID 34 (E): N 121.097 121.097 119.901 1.196 RESID 34 (E): HA 4.131 4.131 4.343 -0.211 RESID 34 (E): C 176.406 176.406 178.058 -1.652 RESID 34 (E): CA 59.333 59.333 57.944 1.389 RESID 34 (E): CB 29.675 29.675 30.179 -0.504 RESID 34 (E): H 8.177 8.177 7.801 0.376 RESID 35 (L): N 124.890 124.890 120.776 4.114 RESID 35 (L): HA 3.611 3.611 3.872 -0.261 RESID 35 (L): C 176.399 176.399 178.901 -2.502 RESID 35 (L): CA 57.068 57.068 57.836 -0.768 RESID 35 (L): CB 40.910 40.910 41.701 -0.791 RESID 35 (L): H 7.831 7.831 7.745 0.086 RESID 36 (L): N 120.493 120.493 118.664 1.829 RESID 36 (L): HA 3.659 3.659 3.754 -0.095 RESID 36 (L): C 176.280 176.280 178.963 -2.683 RESID 36 (L): CA 58.615 58.615 58.100 0.515 RESID 36 (L): CB 42.469 42.469 40.969 1.500 RESID 36 (L): H 8.843 8.843 7.468 1.375 RESID 37 (A): N 119.956 119.956 120.734 -0.778 RESID 37 (A): HA 3.997 3.997 3.955 0.042 RESID 37 (A): C 177.606 177.606 179.512 -1.906 RESID 37 (A): CA 55.169 55.169 54.765 0.404 RESID 37 (A): CB 17.620 17.620 17.870 -0.250 RESID 37 (A): H 7.610 7.610 8.210 -0.600 RESID 38 (A): N 121.594 121.594 120.674 0.920 RESID 38 (A): HA 4.103 4.103 4.016 0.087 RESID 38 (A): C 178.452 178.452 178.660 -0.208 RESID 38 (A): CA 54.855 54.855 54.614 0.241 RESID 38 (A): CB 18.060 18.060 18.520 -0.460 RESID 38 (A): H 7.665 7.665 8.473 -0.808 RESID 39 (C): N 119.263 119.263 118.350 0.913 RESID 39 (C): HA 3.731 3.731 3.947 -0.216 RESID 39 (C): C 173.860 173.860 176.724 -2.864 RESID 39 (C): CA 63.823 63.823 60.824 2.999 RESID 39 (C): CB 27.225 27.225 26.684 0.541 RESID 39 (C): H 8.766 8.766 8.496 0.270 RESID 40 (R): N 119.658 119.658 119.581 0.077 RESID 40 (R): HA 3.898 3.898 3.899 -0.001 RESID 40 (R): C 176.108 176.108 178.642 -2.534 RESID 40 (R): CA 60.482 60.482 59.995 0.487 RESID 40 (R): CB 29.864 29.864 29.603 0.261 RESID 40 (R): H 8.327 8.327 8.446 -0.119 RESID 41 (E): N 119.358 119.358 117.913 1.445 RESID 41 (E): HA 4.099 4.099 3.893 0.206 RESID 41 (E): C 171.786 171.786 178.922 -7.136 RESID 41 (E): CA 59.213 59.213 59.493 -0.280 RESID 41 (E): CB 29.277 29.277 29.083 0.194 RESID 41 (E): H 7.929 7.929 7.713 0.216 RESID 42 (E): N 121.281 121.281 119.187 2.094 RESID 42 (E): HA 4.223 4.223 4.161 0.062 RESID 42 (E): C 173.408 173.408 178.796 -5.388 RESID 42 (E): CA 58.319 58.319 58.120 0.199 RESID 42 (E): CB 28.215 28.215 29.139 -0.924 RESID 42 (E): H 7.945 7.945 7.624 0.321 RESID 43 (F): N 119.271 119.271 122.645 -3.374 RESID 43 (F): HA 4.077 4.077 4.016 0.061 RESID 43 (F): C 175.299 175.299 177.475 -2.176 RESID 43 (F): CA 61.549 61.549 62.704 -1.155 RESID 43 (F): CB 39.134 39.134 39.115 0.019 RESID 43 (F): H 8.624 8.624 8.823 -0.199 RESID 44 (H): N 116.374 116.374 116.399 -0.025 RESID 44 (H): HA 4.266 4.266 4.279 -0.013 RESID 44 (H): C 174.771 174.771 178.153 -3.382 RESID 44 (H): CA 59.343 59.343 59.307 0.036 RESID 44 (H): CB 29.488 29.488 29.739 -0.251 RESID 44 (H): H 7.976 7.976 8.554 -0.578 RESID 45 (R): N 120.170 120.170 119.297 0.873 RESID 45 (R): HA 3.946 3.946 4.139 -0.193 RESID 45 (R): C 176.310 176.310 179.125 -2.815 RESID 45 (R): CA 59.206 59.206 59.005 0.201 RESID 45 (R): CB 30.388 30.388 30.142 0.246 RESID 45 (R): H 8.166 8.166 7.529 0.637 RESID 46 (R): N 116.229 116.229 119.791 -3.562 RESID 46 (R): HA 4.065 4.065 4.038 0.027 RESID 46 (R): C 176.046 176.046 178.002 -1.956 RESID 46 (R): CA 57.691 57.691 58.820 -1.129 RESID 46 (R): CB 30.248 30.248 29.670 0.578 RESID 46 (R): H 7.764 7.764 8.442 -0.678 RESID 47 (L): N 119.010 119.010 117.276 1.734 RESID 47 (L): HA 4.135 4.135 3.971 0.164 RESID 47 (L): CA 55.957 55.957 56.714 -0.757 RESID 47 (L): CB 42.024 42.024 41.721 0.303 RESID 47 (L): H 7.557 7.557 7.753 -0.196 RESID 48 (K): N 119.277 119.277 118.660 0.617 RESID 48 (K): HA 4.075 4.075 3.989 0.086 RESID 48 (K): C 176.354 176.354 177.600 -1.246 RESID 48 (K): CA 56.655 56.655 58.596 -1.941 RESID 48 (K): CB 32.410 32.410 32.644 -0.234 RESID 48 (K): H 7.662 7.662 7.874 -0.212 RESID 49 (V): N 119.095 119.095 114.489 4.606 RESID 49 (V): HA 3.972 3.972 3.861 0.111 RESID 49 (V): C 174.195 174.195 175.390 -1.195 RESID 49 (V): CA 62.214 62.214 61.148 1.066 RESID 49 (V): CB 32.747 32.747 31.481 1.266 RESID 49 (V): H 7.688 7.688 7.429 0.259 RESID 50 (Y): N 123.606 123.606 113.351 10.255 RESID 50 (Y): HA 4.482 4.482 4.180 0.302 RESID 50 (Y): CA 57.855 57.855 58.964 -1.109 RESID 50 (Y): CB 38.721 38.721 35.251 3.470 RESID 50 (Y): H 8.164 8.164 7.911 0.253 N HA C CA CB H RESID 11 (K): 0.421 -0.095 -1.591 -0.509 -0.776 0.174 RESID 12 (K): 1.829 -0.062 -1.310 1.265 -0.298 0.370 RESID 13 (Y): 0.724 -0.266 -2.155 0.128 -1.282 0.192 RESID 14 (D): -3.735 -0.321 -2.992 -1.473 -1.117 -0.182 RESID 15 (L): 1.253 -1.263 -1.564 -1.204 -0.988 0.315 RESID 16 (S): 1.264 -0.127 -1.828 1.422 -0.593 0.055 RESID 17 (K): -2.936 -0.115 -0.019 -0.842 -2.802 0.355 RESID 18 (W): -0.595 -0.251 -0.077 1.145 -3.831 -0.677 RESID 19 (K): 1.416 -0.165 -1.909 0.470 -0.631 1.048 RESID 20 (Y): -1.589 -0.011 -2.454 0.789 -0.190 0.035 RESID 21 (A): -3.550 -0.335 -3.193 0.426 0.864 0.506 RESID 22 (E): -4.251 -0.041 -2.055 -0.981 0.566 -1.616 RESID 23 (L): 2.666 0.153 -4.620 0.182 1.495 -1.037 RESID 24 (R): -0.474 -0.240 -2.874 -0.523 0.001 0.828 RESID 25 (D): -0.787 -0.032 -1.848 -0.213 -0.875 -0.093 RESID 26 (T): 2.314 -0.165 -3.339 1.397 -0.634 -0.564 RESID 27 (I): 2.874 -0.215 -2.037 0.466 -0.156 0.882 RESID 28 (N): -0.900 -0.146 -1.081 0.623 -0.296 -0.155 RESID 29 (T): -3.096 0.155 -2.539 0.200 2.123 0.133 RESID 30 (S): 0.539 -0.388 -0.949 1.789 -0.093 0.313 RESID 31 (C): 3.290 0.028 -1.638 -1.314 -1.498 0.454 RESID 32 (D): 1.330 -0.142 -3.019 -0.721 -2.019 0.344 RESID 33 (I): 3.788 -0.351 -0.333 1.809 -0.281 -0.098 RESID 34 (E): 1.196 -0.211 -1.652 1.389 -0.504 0.376 RESID 35 (L): 4.114 -0.261 -2.502 -0.768 -0.791 0.086 RESID 36 (L): 1.829 -0.095 -2.683 0.515 1.500 1.375 RESID 37 (A): -0.778 0.042 -1.906 0.404 -0.250 -0.600 RESID 38 (A): 0.920 0.087 -0.208 0.241 -0.460 -0.808 RESID 39 (C): 0.913 -0.216 -2.864 2.999 0.541 0.270 RESID 40 (R): 0.077 -0.001 -2.534 0.487 0.261 -0.119 RESID 41 (E): 1.445 0.206 -7.136 -0.280 0.194 0.216 RESID 42 (E): 2.094 0.062 -5.388 0.199 -0.924 0.321 RESID 43 (F): -3.374 0.061 -2.176 -1.155 0.019 -0.199 RESID 44 (H): -0.025 -0.013 -3.382 0.036 -0.251 -0.578 RESID 45 (R): 0.873 -0.193 -2.815 0.201 0.246 0.637 RESID 46 (R): -3.562 0.027 -1.956 -1.129 0.578 -0.678 RESID 47 (L): 1.734 0.164 ----- -0.757 0.303 -0.196 RESID 48 (K): 0.617 0.086 -1.246 -1.941 -0.234 -0.212 RESID 49 (V): 4.606 0.111 -1.195 1.066 1.266 0.259 RESID 50 (Y): 10.255 0.302 ----- -1.109 3.470 0.253 DATA CS_STAT_INFO N RMS: 2.750 ppm Count: 41 Average Difference: -0.622 +/- 2.713 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 41 Average Difference: 0.111 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 2.601 ppm Count: 39 Average Difference: 2.218 +/- 1.377 ppm DATA CS_STAT_INFO CA RMS: 1.047 ppm Count: 41 Average Difference: -0.110 +/- 1.054 ppm DATA CS_STAT_INFO CB RMS: 1.233 ppm Count: 41 Average Difference: 0.200 +/- 1.231 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 41 Average Difference: -0.056 +/- 0.569 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 10 (T): N 114.351 114.351 113.547 0.804 RESID 10 (T): HA 4.241 4.241 4.481 -0.240 RESID 10 (T): C 171.741 171.741 172.937 -1.196 RESID 10 (T): CA 62.002 62.002 61.819 0.183 RESID 10 (T): CB 69.796 69.796 70.006 -0.210 RESID 10 (T): H 8.114 8.114 8.064 0.050 RESID 11 (K): N 124.677 124.677 122.871 1.806 RESID 11 (K): HA 4.164 4.164 4.429 -0.265 RESID 11 (K): C 172.964 172.964 175.368 -2.404 RESID 11 (K): CA 56.122 56.122 56.345 -0.223 RESID 11 (K): CB 32.819 32.819 32.428 0.391 RESID 11 (K): H 8.436 8.436 8.462 -0.026 RESID 12 (K): N 123.337 123.337 123.876 -0.539 RESID 12 (K): HA 4.093 4.093 4.112 -0.019 RESID 12 (K): C 173.147 173.147 175.237 -2.090 RESID 12 (K): CA 56.327 56.327 55.178 1.149 RESID 12 (K): CB 33.223 33.223 32.530 0.693 RESID 12 (K): H 8.239 8.239 8.043 0.196 RESID 13 (Y): N 119.233 119.233 118.279 0.954 RESID 13 (Y): HA 4.401 4.401 4.718 -0.317 RESID 13 (Y): C 172.016 172.016 174.976 -2.960 RESID 13 (Y): CA 57.325 57.325 57.326 -0.001 RESID 13 (Y): CB 39.864 39.864 40.530 -0.666 RESID 13 (Y): H 8.274 8.274 8.394 -0.120 RESID 14 (D): N 120.486 120.486 121.787 -1.301 RESID 14 (D): HA 4.677 4.677 4.833 -0.156 RESID 14 (D): C 173.276 173.276 176.796 -3.520 RESID 14 (D): CA 52.719 52.719 53.799 -1.080 RESID 14 (D): CB 40.205 40.205 40.936 -0.731 RESID 14 (D): H 8.603 8.603 8.719 -0.116 RESID 15 (L): N 126.405 126.405 125.318 1.087 RESID 15 (L): HA 3.765 3.765 5.026 -1.261 RESID 15 (L): C 175.592 175.592 177.224 -1.632 RESID 15 (L): CA 53.255 53.255 54.333 -1.078 RESID 15 (L): CB 39.967 39.967 40.604 -0.637 RESID 15 (L): H 8.901 8.901 8.642 0.259 RESID 16 (S): N 116.540 116.540 115.357 1.183 RESID 16 (S): HA 4.100 4.100 4.181 -0.081 RESID 16 (S): C 173.247 173.247 174.588 -1.341 RESID 16 (S): CA 61.720 61.720 60.627 1.093 RESID 16 (S): CB 62.797 62.797 63.471 -0.674 RESID 16 (S): H 8.112 8.112 8.539 -0.427 RESID 17 (K): N 118.008 118.008 118.399 -0.391 RESID 17 (K): HA 4.501 4.501 4.600 -0.099 RESID 17 (K): C 175.079 175.079 175.059 0.020 RESID 17 (K): CA 55.267 55.267 56.332 -1.065 RESID 17 (K): CB 31.977 31.977 34.283 -2.306 RESID 17 (K): H 8.521 8.521 7.834 0.687 RESID 18 (W): N 122.041 122.041 122.583 -0.542 RESID 18 (W): HA 4.578 4.578 4.835 -0.257 RESID 18 (W): C 174.862 174.862 174.966 -0.104 RESID 18 (W): CA 58.371 58.371 56.911 1.460 RESID 18 (W): CB 28.544 28.544 32.528 -3.984 RESID 18 (W): H 7.853 7.853 8.406 -0.553 RESID 19 (K): N 123.185 123.185 120.003 3.182 RESID 19 (K): HA 4.535 4.535 4.732 -0.197 RESID 19 (K): C 175.094 175.094 177.028 -1.934 RESID 19 (K): CA 55.427 55.427 54.565 0.862 RESID 19 (K): CB 33.120 33.120 34.399 -1.279 RESID 19 (K): H 9.544 9.544 8.280 1.264 RESID 20 (Y): N 124.291 124.291 125.595 -1.304 RESID 20 (Y): HA 4.025 4.025 4.073 -0.048 RESID 20 (Y): C 174.531 174.531 177.103 -2.572 RESID 20 (Y): CA 63.149 63.149 62.517 0.631 RESID 20 (Y): CB 38.153 38.153 38.331 -0.178 RESID 20 (Y): H 9.266 9.266 9.224 0.042 RESID 21 (A): N 117.781 117.781 120.569 -2.788 RESID 21 (A): HA 3.873 3.873 4.297 -0.424 RESID 21 (A): C 176.314 176.314 179.907 -3.593 RESID 21 (A): CA 55.335 55.335 55.188 0.147 RESID 21 (A): CB 18.703 18.703 17.881 0.822 RESID 21 (A): H 8.986 8.986 8.584 0.402 RESID 22 (E): N 115.218 115.218 119.522 -4.304 RESID 22 (E): HA 4.119 4.119 4.181 -0.062 RESID 22 (E): C 177.380 177.380 179.351 -1.971 RESID 22 (E): CA 58.479 58.479 59.295 -0.816 RESID 22 (E): CB 29.870 29.870 29.477 0.393 RESID 22 (E): H 6.854 6.854 7.650 -0.796 RESID 23 (L): N 122.132 122.132 120.371 1.761 RESID 23 (L): HA 4.156 4.156 4.116 0.040 RESID 23 (L): C 174.830 174.830 179.598 -4.768 RESID 23 (L): CA 58.522 58.522 58.198 0.324 RESID 23 (L): CB 43.119 43.119 41.729 1.390 RESID 23 (L): H 7.909 7.909 9.020 -1.111 RESID 24 (R): N 118.051 118.051 118.724 -0.673 RESID 24 (R): HA 3.637 3.637 3.867 -0.230 RESID 24 (R): C 175.240 175.240 178.354 -3.114 RESID 24 (R): CA 58.976 58.976 58.328 0.648 RESID 24 (R): CB 29.862 29.862 29.616 0.246 RESID 24 (R): H 8.250 8.250 7.881 0.369 RESID 25 (D): N 118.179 118.179 118.000 0.179 RESID 25 (D): HA 4.385 4.385 4.509 -0.124 RESID 25 (D): C 176.554 176.554 177.977 -1.423 RESID 25 (D): CA 57.356 57.356 57.109 0.247 RESID 25 (D): CB 40.042 40.042 40.960 -0.918 RESID 25 (D): H 8.507 8.507 8.300 0.207 RESID 26 (T): N 118.299 118.299 116.152 2.147 RESID 26 (T): HA 3.891 3.891 4.038 -0.147 RESID 26 (T): C 173.365 173.365 176.397 -3.032 RESID 26 (T): CA 67.787 67.787 66.561 1.226 RESID 26 (T): CB 68.120 68.120 68.923 -0.803 RESID 26 (T): H 7.918 7.918 8.311 -0.393 RESID 27 (I): N 122.576 122.576 118.582 3.994 RESID 27 (I): HA 3.625 3.625 3.786 -0.161 RESID 27 (I): C 174.485 174.485 176.337 -1.852 RESID 27 (I): CA 64.711 64.711 64.448 0.263 RESID 27 (I): CB 37.527 37.527 37.565 -0.038 RESID 27 (I): H 8.159 8.159 7.405 0.754 RESID 28 (N): N 115.118 115.118 116.197 -1.079 RESID 28 (N): HA 4.615 4.615 4.765 -0.150 RESID 28 (N): C 173.902 173.902 174.899 -0.997 RESID 28 (N): CA 54.460 54.460 53.721 0.739 RESID 28 (N): CB 39.230 39.230 39.322 -0.091 RESID 28 (N): H 7.713 7.713 7.674 0.039 RESID 29 (T): N 107.730 107.730 109.732 -2.002 RESID 29 (T): HA 4.600 4.600 4.412 0.188 RESID 29 (T): C 172.290 172.290 174.672 -2.382 RESID 29 (T): CA 62.595 62.595 62.786 -0.191 RESID 29 (T): CB 72.291 72.291 70.143 2.148 RESID 29 (T): H 7.587 7.587 7.558 0.029 RESID 30 (S): N 117.784 117.784 118.623 -0.839 RESID 30 (S): HA 4.296 4.296 4.625 -0.329 RESID 30 (S): C 172.473 172.473 173.271 -0.798 RESID 30 (S): CA 59.618 59.618 58.294 1.324 RESID 30 (S): CB 64.402 64.402 64.144 0.258 RESID 30 (S): H 8.698 8.698 8.383 0.315 RESID 31 (C): N 121.196 121.196 117.083 4.113 RESID 31 (C): HA 4.787 4.787 4.727 0.060 RESID 31 (C): C 170.861 170.861 172.343 -1.482 RESID 31 (C): CA 57.372 57.372 58.530 -1.158 RESID 31 (C): CB 28.364 28.364 30.542 -2.178 RESID 31 (C): H 8.713 8.713 8.140 0.573 RESID 32 (D): N 124.610 124.610 124.063 0.547 RESID 32 (D): HA 4.613 4.613 4.727 -0.114 RESID 32 (D): C 172.541 172.541 175.712 -3.171 RESID 32 (D): CA 53.185 53.185 53.951 -0.766 RESID 32 (D): CB 41.137 41.137 43.463 -2.326 RESID 32 (D): H 8.542 8.542 8.374 0.168 RESID 33 (I): N 125.134 125.134 122.887 2.247 RESID 33 (I): HA 3.686 3.686 3.859 -0.173 RESID 33 (I): C 175.743 175.743 176.230 -0.487 RESID 33 (I): CA 64.710 64.710 63.136 1.574 RESID 33 (I): CB 37.815 37.815 37.956 -0.141 RESID 33 (I): H 8.459 8.459 8.517 -0.058 RESID 34 (E): N 121.097 121.097 118.801 2.296 RESID 34 (E): HA 4.131 4.131 4.331 -0.200 RESID 34 (E): C 176.406 176.406 178.004 -1.598 RESID 34 (E): CA 59.333 59.333 58.275 1.058 RESID 34 (E): CB 29.675 29.675 29.597 0.078 RESID 34 (E): H 8.177 8.177 8.006 0.171 RESID 35 (L): N 124.890 124.890 121.783 3.107 RESID 35 (L): HA 3.611 3.611 3.846 -0.235 RESID 35 (L): C 176.399 176.399 179.092 -2.693 RESID 35 (L): CA 57.068 57.068 57.668 -0.600 RESID 35 (L): CB 40.910 40.910 41.577 -0.667 RESID 35 (L): H 7.831 7.831 7.971 -0.140 RESID 36 (L): N 120.493 120.493 118.534 1.959 RESID 36 (L): HA 3.659 3.659 3.750 -0.091 RESID 36 (L): C 176.280 176.280 178.994 -2.714 RESID 36 (L): CA 58.615 58.615 58.175 0.440 RESID 36 (L): CB 42.469 42.469 41.005 1.464 RESID 36 (L): H 8.843 8.843 7.770 1.073 RESID 37 (A): N 119.956 119.956 120.387 -0.431 RESID 37 (A): HA 3.997 3.997 3.921 0.076 RESID 37 (A): C 177.606 177.606 179.182 -1.576 RESID 37 (A): CA 55.169 55.169 54.525 0.644 RESID 37 (A): CB 17.620 17.620 18.038 -0.418 RESID 37 (A): H 7.610 7.610 8.169 -0.559 RESID 38 (A): N 121.594 121.594 120.599 0.995 RESID 38 (A): HA 4.103 4.103 4.128 -0.025 RESID 38 (A): C 178.452 178.452 178.943 -0.491 RESID 38 (A): CA 54.855 54.855 54.491 0.364 RESID 38 (A): CB 18.060 18.060 18.364 -0.304 RESID 38 (A): H 7.665 7.665 8.462 -0.797 RESID 39 (C): N 119.263 119.263 118.130 1.133 RESID 39 (C): HA 3.731 3.731 3.845 -0.114 RESID 39 (C): C 173.860 173.860 176.609 -2.749 RESID 39 (C): CA 63.823 63.823 63.118 0.705 RESID 39 (C): CB 27.225 27.225 27.771 -0.546 RESID 39 (C): H 8.766 8.766 8.504 0.262 RESID 40 (R): N 119.658 119.658 119.391 0.267 RESID 40 (R): HA 3.898 3.898 3.885 0.013 RESID 40 (R): C 176.108 176.108 178.873 -2.765 RESID 40 (R): CA 60.482 60.482 59.965 0.517 RESID 40 (R): CB 29.864 29.864 29.836 0.028 RESID 40 (R): H 8.327 8.327 8.427 -0.100 RESID 41 (E): N 119.358 119.358 118.183 1.175 RESID 41 (E): HA 4.099 4.099 4.127 -0.028 RESID 41 (E): C 171.786 171.786 178.848 -7.062 RESID 41 (E): CA 59.213 59.213 59.437 -0.224 RESID 41 (E): CB 29.277 29.277 29.129 0.148 RESID 41 (E): H 7.929 7.929 7.747 0.182 RESID 42 (E): N 121.281 121.281 119.890 1.391 RESID 42 (E): HA 4.223 4.223 4.134 0.089 RESID 42 (E): C 173.408 173.408 178.877 -5.469 RESID 42 (E): CA 58.319 58.319 58.778 -0.459 RESID 42 (E): CB 28.215 28.215 29.449 -1.234 RESID 42 (E): H 7.945 7.945 7.713 0.232 RESID 43 (F): N 119.271 119.271 121.394 -2.123 RESID 43 (F): HA 4.077 4.077 4.005 0.072 RESID 43 (F): C 175.299 175.299 177.239 -1.940 RESID 43 (F): CA 61.549 61.549 62.276 -0.727 RESID 43 (F): CB 39.134 39.134 39.024 0.110 RESID 43 (F): H 8.624 8.624 8.729 -0.105 RESID 44 (H): N 116.374 116.374 117.805 -1.431 RESID 44 (H): HA 4.266 4.266 4.198 0.068 RESID 44 (H): C 174.771 174.771 177.808 -3.037 RESID 44 (H): CA 59.343 59.343 59.558 -0.215 RESID 44 (H): CB 29.488 29.488 30.118 -0.630 RESID 44 (H): H 7.976 7.976 8.341 -0.365 RESID 45 (R): N 120.170 120.170 118.834 1.336 RESID 45 (R): HA 3.946 3.946 3.962 -0.016 RESID 45 (R): C 176.310 176.310 178.653 -2.343 RESID 45 (R): CA 59.206 59.206 59.268 -0.062 RESID 45 (R): CB 30.388 30.388 30.065 0.323 RESID 45 (R): H 8.166 8.166 7.562 0.604 RESID 46 (R): N 116.229 116.229 118.614 -2.385 RESID 46 (R): HA 4.065 4.065 4.013 0.052 RESID 46 (R): C 176.046 176.046 178.512 -2.466 RESID 46 (R): CA 57.691 57.691 58.537 -0.846 RESID 46 (R): CB 30.248 30.248 29.620 0.628 RESID 46 (R): H 7.764 7.764 8.108 -0.344 RESID 47 (L): N 119.010 119.010 118.362 0.648 RESID 47 (L): HA 4.135 4.135 4.035 0.100 RESID 47 (L): CA 55.957 55.957 56.910 -0.953 RESID 47 (L): CB 42.024 42.024 41.995 0.029 RESID 47 (L): H 7.557 7.557 7.696 -0.139 RESID 48 (K): N 119.277 119.277 118.527 0.750 RESID 48 (K): HA 4.075 4.075 4.153 -0.078 RESID 48 (K): C 176.354 176.354 177.014 -0.660 RESID 48 (K): CA 56.655 56.655 57.813 -1.158 RESID 48 (K): CB 32.410 32.410 32.983 -0.573 RESID 48 (K): H 7.662 7.662 7.602 0.060 RESID 49 (V): N 119.095 119.095 116.095 3.000 RESID 49 (V): HA 3.972 3.972 3.733 0.239 RESID 49 (V): C 174.195 174.195 175.326 -1.131 RESID 49 (V): CA 62.214 62.214 63.347 -1.133 RESID 49 (V): CB 32.747 32.747 31.161 1.586 RESID 49 (V): H 7.688 7.688 8.137 -0.449 RESID 50 (Y): N 123.606 123.606 123.946 -0.340 RESID 50 (Y): HA 4.482 4.482 4.678 -0.196 RESID 50 (Y): CA 57.855 57.855 56.401 1.454 RESID 50 (Y): CB 38.721 38.721 38.416 0.305 RESID 50 (Y): H 8.164 8.164 8.094 0.070 N HA C CA CB H RESID 11 (K): 1.806 -0.265 -2.404 -0.223 0.391 -0.026 RESID 12 (K): -0.539 -0.019 -2.090 1.149 0.693 0.196 RESID 13 (Y): 0.954 -0.317 -2.960 -0.001 -0.666 -0.120 RESID 14 (D): -1.301 -0.156 -3.520 -1.080 -0.731 -0.116 RESID 15 (L): 1.087 -1.261 -1.632 -1.078 -0.637 0.259 RESID 16 (S): 1.183 -0.081 -1.341 1.093 -0.674 -0.427 RESID 17 (K): -0.391 -0.099 0.020 -1.065 -2.306 0.687 RESID 18 (W): -0.542 -0.257 -0.104 1.460 -3.984 -0.553 RESID 19 (K): 3.182 -0.197 -1.934 0.862 -1.279 1.264 RESID 20 (Y): -1.304 -0.048 -2.572 0.631 -0.178 0.042 RESID 21 (A): -2.788 -0.424 -3.593 0.147 0.822 0.402 RESID 22 (E): -4.304 -0.062 -1.971 -0.816 0.393 -0.796 RESID 23 (L): 1.761 0.040 -4.768 0.324 1.390 -1.111 RESID 24 (R): -0.673 -0.230 -3.114 0.648 0.246 0.369 RESID 25 (D): 0.179 -0.124 -1.423 0.247 -0.918 0.207 RESID 26 (T): 2.147 -0.147 -3.032 1.226 -0.803 -0.393 RESID 27 (I): 3.994 -0.161 -1.852 0.263 -0.038 0.754 RESID 28 (N): -1.079 -0.150 -0.997 0.739 -0.091 0.039 RESID 29 (T): -2.002 0.188 -2.382 -0.191 2.148 0.029 RESID 30 (S): -0.839 -0.329 -0.798 1.324 0.258 0.315 RESID 31 (C): 4.113 0.060 -1.482 -1.158 -2.178 0.573 RESID 32 (D): 0.547 -0.114 -3.171 -0.766 -2.326 0.168 RESID 33 (I): 2.247 -0.173 -0.487 1.574 -0.141 -0.058 RESID 34 (E): 2.296 -0.200 -1.598 1.058 0.078 0.171 RESID 35 (L): 3.107 -0.235 -2.693 -0.600 -0.667 -0.140 RESID 36 (L): 1.959 -0.091 -2.714 0.440 1.464 1.073 RESID 37 (A): -0.431 0.076 -1.576 0.644 -0.418 -0.559 RESID 38 (A): 0.995 -0.025 -0.491 0.364 -0.304 -0.797 RESID 39 (C): 1.133 -0.114 -2.749 0.705 -0.546 0.262 RESID 40 (R): 0.267 0.013 -2.765 0.517 0.028 -0.100 RESID 41 (E): 1.175 -0.028 -7.062 -0.224 0.148 0.182 RESID 42 (E): 1.391 0.089 -5.469 -0.459 -1.234 0.232 RESID 43 (F): -2.123 0.072 -1.940 -0.727 0.110 -0.105 RESID 44 (H): -1.431 0.068 -3.037 -0.215 -0.630 -0.365 RESID 45 (R): 1.336 -0.016 -2.343 -0.062 0.323 0.604 RESID 46 (R): -2.385 0.052 -2.466 -0.846 0.628 -0.344 RESID 47 (L): 0.648 0.100 ----- -0.953 0.029 -0.139 RESID 48 (K): 0.750 -0.078 -0.660 -1.158 -0.573 0.060 RESID 49 (V): 3.000 0.239 -1.131 -1.133 1.586 -0.449 RESID 50 (Y): -0.340 -0.196 ----- 1.454 0.305 0.070 DATA CS_STAT_INFO N RMS: 1.906 ppm Count: 41 Average Difference: -0.478 +/- 1.868 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 41 Average Difference: 0.118 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 2.643 ppm Count: 39 Average Difference: 2.244 +/- 1.415 ppm DATA CS_STAT_INFO CA RMS: 0.843 ppm Count: 41 Average Difference: -0.105 +/- 0.846 ppm DATA CS_STAT_INFO CB RMS: 1.138 ppm Count: 41 Average Difference: 0.256 +/- 1.123 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 41 Average Difference: -0.034 +/- 0.480 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 10 (T): N 114.351 114.351 113.320 1.031 RESID 10 (T): HA 4.241 4.241 4.693 -0.452 RESID 10 (T): C 171.741 171.741 172.941 -1.200 RESID 10 (T): CA 62.002 62.002 61.514 0.488 RESID 10 (T): CB 69.796 69.796 70.780 -0.984 RESID 10 (T): H 8.114 8.114 8.102 0.012 RESID 11 (K): N 124.677 124.677 119.673 5.004 RESID 11 (K): HA 4.164 4.164 4.452 -0.288 RESID 11 (K): C 172.964 172.964 174.378 -1.414 RESID 11 (K): CA 56.122 56.122 56.312 -0.190 RESID 11 (K): CB 32.819 32.819 33.990 -1.171 RESID 11 (K): H 8.436 8.436 8.337 0.099 RESID 12 (K): N 123.337 123.337 122.116 1.221 RESID 12 (K): HA 4.093 4.093 4.044 0.049 RESID 12 (K): C 173.147 173.147 174.313 -1.166 RESID 12 (K): CA 56.327 56.327 54.960 1.367 RESID 12 (K): CB 33.223 33.223 33.727 -0.504 RESID 12 (K): H 8.239 8.239 7.892 0.347 RESID 13 (Y): N 119.233 119.233 118.281 0.952 RESID 13 (Y): HA 4.401 4.401 4.688 -0.287 RESID 13 (Y): C 172.016 172.016 174.352 -2.336 RESID 13 (Y): CA 57.325 57.325 57.148 0.177 RESID 13 (Y): CB 39.864 39.864 40.474 -0.610 RESID 13 (Y): H 8.274 8.274 7.985 0.289 RESID 14 (D): N 120.486 120.486 122.887 -2.401 RESID 14 (D): HA 4.677 4.677 5.000 -0.323 RESID 14 (D): C 173.276 173.276 176.166 -2.890 RESID 14 (D): CA 52.719 52.719 53.619 -0.900 RESID 14 (D): CB 40.205 40.205 40.939 -0.734 RESID 14 (D): H 8.603 8.603 8.693 -0.090 RESID 15 (L): N 126.405 126.405 127.073 -0.668 RESID 15 (L): HA 3.765 3.765 5.021 -1.256 RESID 15 (L): C 175.592 175.592 177.060 -1.468 RESID 15 (L): CA 53.255 53.255 54.178 -0.923 RESID 15 (L): CB 39.967 39.967 41.151 -1.184 RESID 15 (L): H 8.901 8.901 8.552 0.349 RESID 16 (S): N 116.540 116.540 116.398 0.142 RESID 16 (S): HA 4.100 4.100 4.248 -0.148 RESID 16 (S): C 173.247 173.247 174.375 -1.128 RESID 16 (S): CA 61.720 61.720 60.480 1.240 RESID 16 (S): CB 62.797 62.797 63.483 -0.686 RESID 16 (S): H 8.112 8.112 8.233 -0.121 RESID 17 (K): N 118.008 118.008 118.058 -0.050 RESID 17 (K): HA 4.501 4.501 4.583 -0.082 RESID 17 (K): C 175.079 175.079 175.260 -0.181 RESID 17 (K): CA 55.267 55.267 56.232 -0.965 RESID 17 (K): CB 31.977 31.977 34.410 -2.433 RESID 17 (K): H 8.521 8.521 7.908 0.613 RESID 18 (W): N 122.041 122.041 122.474 -0.433 RESID 18 (W): HA 4.578 4.578 4.875 -0.297 RESID 18 (W): C 174.862 174.862 175.405 -0.543 RESID 18 (W): CA 58.371 58.371 56.966 1.405 RESID 18 (W): CB 28.544 28.544 32.648 -4.104 RESID 18 (W): H 7.853 7.853 8.448 -0.595 RESID 19 (K): N 123.185 123.185 121.471 1.714 RESID 19 (K): HA 4.535 4.535 4.664 -0.129 RESID 19 (K): C 175.094 175.094 177.069 -1.975 RESID 19 (K): CA 55.427 55.427 54.954 0.473 RESID 19 (K): CB 33.120 33.120 33.891 -0.771 RESID 19 (K): H 9.544 9.544 8.341 1.203 RESID 20 (Y): N 124.291 124.291 125.879 -1.588 RESID 20 (Y): HA 4.025 4.025 3.966 0.059 RESID 20 (Y): C 174.531 174.531 177.147 -2.616 RESID 20 (Y): CA 63.149 63.149 62.664 0.485 RESID 20 (Y): CB 38.153 38.153 38.311 -0.158 RESID 20 (Y): H 9.266 9.266 9.180 0.086 RESID 21 (A): N 117.781 117.781 121.243 -3.462 RESID 21 (A): HA 3.873 3.873 4.220 -0.347 RESID 21 (A): C 176.314 176.314 179.496 -3.182 RESID 21 (A): CA 55.335 55.335 55.074 0.261 RESID 21 (A): CB 18.703 18.703 17.868 0.835 RESID 21 (A): H 8.986 8.986 8.638 0.348 RESID 22 (E): N 115.218 115.218 119.011 -3.793 RESID 22 (E): HA 4.119 4.119 4.134 -0.015 RESID 22 (E): C 177.380 177.380 179.356 -1.976 RESID 22 (E): CA 58.479 58.479 59.444 -0.965 RESID 22 (E): CB 29.870 29.870 29.346 0.524 RESID 22 (E): H 6.854 6.854 8.480 -1.626 RESID 23 (L): N 122.132 122.132 120.148 1.984 RESID 23 (L): HA 4.156 4.156 4.137 0.019 RESID 23 (L): C 174.830 174.830 179.643 -4.813 RESID 23 (L): CA 58.522 58.522 58.292 0.230 RESID 23 (L): CB 43.119 43.119 41.701 1.418 RESID 23 (L): H 7.909 7.909 9.041 -1.132 RESID 24 (R): N 118.051 118.051 118.690 -0.639 RESID 24 (R): HA 3.637 3.637 4.017 -0.380 RESID 24 (R): C 175.240 175.240 178.522 -3.282 RESID 24 (R): CA 58.976 58.976 58.356 0.620 RESID 24 (R): CB 29.862 29.862 29.496 0.366 RESID 24 (R): H 8.250 8.250 8.103 0.147 RESID 25 (D): N 118.179 118.179 119.565 -1.386 RESID 25 (D): HA 4.385 4.385 4.563 -0.178 RESID 25 (D): C 176.554 176.554 179.113 -2.559 RESID 25 (D): CA 57.356 57.356 57.121 0.235 RESID 25 (D): CB 40.042 40.042 40.520 -0.478 RESID 25 (D): H 8.507 8.507 8.496 0.011 RESID 26 (T): N 118.299 118.299 117.929 0.370 RESID 26 (T): HA 3.891 3.891 4.034 -0.143 RESID 26 (T): C 173.365 173.365 176.543 -3.178 RESID 26 (T): CA 67.787 67.787 66.893 0.894 RESID 26 (T): CB 68.120 68.120 68.873 -0.753 RESID 26 (T): H 7.918 7.918 8.538 -0.620 RESID 27 (I): N 122.576 122.576 119.388 3.188 RESID 27 (I): HA 3.625 3.625 3.850 -0.225 RESID 27 (I): C 174.485 174.485 176.552 -2.067 RESID 27 (I): CA 64.711 64.711 64.381 0.330 RESID 27 (I): CB 37.527 37.527 37.711 -0.184 RESID 27 (I): H 8.159 8.159 7.477 0.682 RESID 28 (N): N 115.118 115.118 115.822 -0.704 RESID 28 (N): HA 4.615 4.615 4.751 -0.136 RESID 28 (N): C 173.902 173.902 175.128 -1.226 RESID 28 (N): CA 54.460 54.460 53.915 0.545 RESID 28 (N): CB 39.230 39.230 39.574 -0.344 RESID 28 (N): H 7.713 7.713 7.745 -0.032 RESID 29 (T): N 107.730 107.730 110.067 -2.337 RESID 29 (T): HA 4.600 4.600 4.445 0.155 RESID 29 (T): C 172.290 172.290 174.852 -2.562 RESID 29 (T): CA 62.595 62.595 62.627 -0.032 RESID 29 (T): CB 72.291 72.291 70.154 2.137 RESID 29 (T): H 7.587 7.587 7.430 0.157 RESID 30 (S): N 117.784 117.784 117.589 0.195 RESID 30 (S): HA 4.296 4.296 4.554 -0.258 RESID 30 (S): C 172.473 172.473 173.095 -0.622 RESID 30 (S): CA 59.618 59.618 58.636 0.982 RESID 30 (S): CB 64.402 64.402 64.164 0.238 RESID 30 (S): H 8.698 8.698 8.408 0.290 RESID 31 (C): N 121.196 121.196 119.641 1.555 RESID 31 (C): HA 4.787 4.787 4.696 0.091 RESID 31 (C): C 170.861 170.861 172.551 -1.690 RESID 31 (C): CA 57.372 57.372 59.284 -1.912 RESID 31 (C): CB 28.364 28.364 28.629 -0.265 RESID 31 (C): H 8.713 8.713 8.378 0.335 RESID 32 (D): N 124.610 124.610 126.043 -1.433 RESID 32 (D): HA 4.613 4.613 4.787 -0.174 RESID 32 (D): C 172.541 172.541 175.619 -3.078 RESID 32 (D): CA 53.185 53.185 54.095 -0.910 RESID 32 (D): CB 41.137 41.137 42.888 -1.751 RESID 32 (D): H 8.542 8.542 8.127 0.415 RESID 33 (I): N 125.134 125.134 121.447 3.687 RESID 33 (I): HA 3.686 3.686 4.063 -0.377 RESID 33 (I): C 175.743 175.743 176.092 -0.349 RESID 33 (I): CA 64.710 64.710 62.862 1.848 RESID 33 (I): CB 37.815 37.815 38.090 -0.275 RESID 33 (I): H 8.459 8.459 8.564 -0.105 RESID 34 (E): N 121.097 121.097 120.118 0.979 RESID 34 (E): HA 4.131 4.131 4.262 -0.131 RESID 34 (E): C 176.406 176.406 177.960 -1.554 RESID 34 (E): CA 59.333 59.333 58.143 1.190 RESID 34 (E): CB 29.675 29.675 30.427 -0.752 RESID 34 (E): H 8.177 8.177 7.862 0.315 RESID 35 (L): N 124.890 124.890 120.873 4.017 RESID 35 (L): HA 3.611 3.611 3.877 -0.266 RESID 35 (L): C 176.399 176.399 178.874 -2.475 RESID 35 (L): CA 57.068 57.068 57.888 -0.820 RESID 35 (L): CB 40.910 40.910 41.725 -0.815 RESID 35 (L): H 7.831 7.831 7.894 -0.063 RESID 36 (L): N 120.493 120.493 118.731 1.762 RESID 36 (L): HA 3.659 3.659 3.753 -0.094 RESID 36 (L): C 176.280 176.280 178.949 -2.669 RESID 36 (L): CA 58.615 58.615 58.149 0.466 RESID 36 (L): CB 42.469 42.469 40.977 1.492 RESID 36 (L): H 8.843 8.843 7.491 1.352 RESID 37 (A): N 119.956 119.956 120.725 -0.769 RESID 37 (A): HA 3.997 3.997 4.010 -0.013 RESID 37 (A): C 177.606 177.606 179.549 -1.943 RESID 37 (A): CA 55.169 55.169 54.820 0.349 RESID 37 (A): CB 17.620 17.620 17.893 -0.273 RESID 37 (A): H 7.610 7.610 8.244 -0.634 RESID 38 (A): N 121.594 121.594 121.176 0.418 RESID 38 (A): HA 4.103 4.103 4.335 -0.232 RESID 38 (A): C 178.452 178.452 178.875 -0.423 RESID 38 (A): CA 54.855 54.855 54.311 0.544 RESID 38 (A): CB 18.060 18.060 18.525 -0.465 RESID 38 (A): H 7.665 7.665 8.412 -0.747 RESID 39 (C): N 119.263 119.263 118.195 1.068 RESID 39 (C): HA 3.731 3.731 3.860 -0.129 RESID 39 (C): C 173.860 173.860 176.616 -2.756 RESID 39 (C): CA 63.823 63.823 62.612 1.210 RESID 39 (C): CB 27.225 27.225 27.678 -0.453 RESID 39 (C): H 8.766 8.766 8.542 0.224 RESID 40 (R): N 119.658 119.658 119.411 0.247 RESID 40 (R): HA 3.898 3.898 3.763 0.135 RESID 40 (R): C 176.108 176.108 178.639 -2.531 RESID 40 (R): CA 60.482 60.482 60.009 0.473 RESID 40 (R): CB 29.864 29.864 29.953 -0.089 RESID 40 (R): H 8.327 8.327 8.508 -0.181 RESID 41 (E): N 119.358 119.358 118.335 1.023 RESID 41 (E): HA 4.099 4.099 4.080 0.019 RESID 41 (E): C 171.786 171.786 178.977 -7.191 RESID 41 (E): CA 59.213 59.213 59.764 -0.551 RESID 41 (E): CB 29.277 29.277 29.338 -0.061 RESID 41 (E): H 7.929 7.929 7.811 0.118 RESID 42 (E): N 121.281 121.281 118.951 2.330 RESID 42 (E): HA 4.223 4.223 4.115 0.108 RESID 42 (E): C 173.408 173.408 178.836 -5.428 RESID 42 (E): CA 58.319 58.319 58.240 0.079 RESID 42 (E): CB 28.215 28.215 29.030 -0.815 RESID 42 (E): H 7.945 7.945 7.721 0.224 RESID 43 (F): N 119.271 119.271 121.111 -1.840 RESID 43 (F): HA 4.077 4.077 3.947 0.130 RESID 43 (F): C 175.299 175.299 177.409 -2.110 RESID 43 (F): CA 61.549 61.549 61.482 0.067 RESID 43 (F): CB 39.134 39.134 38.896 0.238 RESID 43 (F): H 8.624 8.624 8.492 0.132 RESID 44 (H): N 116.374 116.374 115.992 0.382 RESID 44 (H): HA 4.266 4.266 4.533 -0.267 RESID 44 (H): C 174.771 174.771 177.968 -3.197 RESID 44 (H): CA 59.343 59.343 60.240 -0.897 RESID 44 (H): CB 29.488 29.488 29.637 -0.149 RESID 44 (H): H 7.976 7.976 7.945 0.031 RESID 45 (R): N 120.170 120.170 119.690 0.480 RESID 45 (R): HA 3.946 3.946 4.078 -0.132 RESID 45 (R): C 176.310 176.310 178.550 -2.240 RESID 45 (R): CA 59.206 59.206 59.527 -0.321 RESID 45 (R): CB 30.388 30.388 29.895 0.493 RESID 45 (R): H 8.166 8.166 8.078 0.088 RESID 46 (R): N 116.229 116.229 118.637 -2.408 RESID 46 (R): HA 4.065 4.065 4.154 -0.089 RESID 46 (R): C 176.046 176.046 178.137 -2.091 RESID 46 (R): CA 57.691 57.691 58.049 -0.358 RESID 46 (R): CB 30.248 30.248 29.094 1.154 RESID 46 (R): H 7.764 7.764 7.638 0.126 RESID 47 (L): N 119.010 119.010 119.737 -0.727 RESID 47 (L): HA 4.135 4.135 4.230 -0.095 RESID 47 (L): CA 55.957 55.957 56.512 -0.555 RESID 47 (L): CB 42.024 42.024 41.489 0.535 RESID 47 (L): H 7.557 7.557 7.429 0.128 RESID 48 (K): N 119.277 119.277 120.802 -1.525 RESID 48 (K): HA 4.075 4.075 4.096 -0.021 RESID 48 (K): C 176.354 176.354 177.488 -1.134 RESID 48 (K): CA 56.655 56.655 58.666 -2.011 RESID 48 (K): CB 32.410 32.410 32.880 -0.470 RESID 48 (K): H 7.662 7.662 7.860 -0.198 RESID 49 (V): N 119.095 119.095 120.717 -1.622 RESID 49 (V): HA 3.972 3.972 3.889 0.083 RESID 49 (V): C 174.195 174.195 174.200 -0.005 RESID 49 (V): CA 62.214 62.214 63.775 -1.560 RESID 49 (V): CB 32.747 32.747 31.407 1.340 RESID 49 (V): H 7.688 7.688 8.008 -0.320 RESID 50 (Y): N 123.606 123.606 126.758 -3.152 RESID 50 (Y): HA 4.482 4.482 4.625 -0.143 RESID 50 (Y): CA 57.855 57.855 57.695 0.160 RESID 50 (Y): CB 38.721 38.721 39.334 -0.613 RESID 50 (Y): H 8.164 8.164 8.411 -0.247 N HA C CA CB H RESID 11 (K): 5.004 -0.288 -1.414 -0.190 -1.171 0.099 RESID 12 (K): 1.221 0.049 -1.166 1.367 -0.504 0.347 RESID 13 (Y): 0.952 -0.287 -2.336 0.177 -0.610 0.289 RESID 14 (D): -2.401 -0.323 -2.890 -0.900 -0.734 -0.090 RESID 15 (L): -0.668 -1.256 -1.468 -0.923 -1.184 0.349 RESID 16 (S): 0.142 -0.148 -1.128 1.240 -0.686 -0.121 RESID 17 (K): -0.050 -0.082 -0.181 -0.965 -2.433 0.613 RESID 18 (W): -0.433 -0.297 -0.543 1.405 -4.104 -0.595 RESID 19 (K): 1.714 -0.129 -1.975 0.473 -0.771 1.203 RESID 20 (Y): -1.588 0.059 -2.616 0.485 -0.158 0.086 RESID 21 (A): -3.462 -0.347 -3.182 0.261 0.835 0.348 RESID 22 (E): -3.793 -0.015 -1.976 -0.965 0.524 -1.626 RESID 23 (L): 1.984 0.019 -4.813 0.230 1.418 -1.132 RESID 24 (R): -0.639 -0.380 -3.282 0.620 0.366 0.147 RESID 25 (D): -1.386 -0.178 -2.559 0.235 -0.478 0.011 RESID 26 (T): 0.370 -0.143 -3.178 0.894 -0.753 -0.620 RESID 27 (I): 3.188 -0.225 -2.067 0.330 -0.184 0.682 RESID 28 (N): -0.704 -0.136 -1.226 0.545 -0.344 -0.032 RESID 29 (T): -2.337 0.155 -2.562 -0.032 2.137 0.157 RESID 30 (S): 0.195 -0.258 -0.622 0.982 0.238 0.290 RESID 31 (C): 1.555 0.091 -1.690 -1.912 -0.265 0.335 RESID 32 (D): -1.433 -0.174 -3.078 -0.910 -1.751 0.415 RESID 33 (I): 3.687 -0.377 -0.349 1.848 -0.275 -0.105 RESID 34 (E): 0.979 -0.131 -1.554 1.190 -0.752 0.315 RESID 35 (L): 4.017 -0.266 -2.475 -0.820 -0.815 -0.063 RESID 36 (L): 1.762 -0.094 -2.669 0.466 1.492 1.352 RESID 37 (A): -0.769 -0.013 -1.943 0.349 -0.273 -0.634 RESID 38 (A): 0.418 -0.232 -0.423 0.544 -0.465 -0.747 RESID 39 (C): 1.068 -0.129 -2.756 1.210 -0.453 0.224 RESID 40 (R): 0.247 0.135 -2.531 0.473 -0.089 -0.181 RESID 41 (E): 1.023 0.019 -7.191 -0.551 -0.061 0.118 RESID 42 (E): 2.330 0.108 -5.428 0.079 -0.815 0.224 RESID 43 (F): -1.840 0.130 -2.110 0.067 0.238 0.132 RESID 44 (H): 0.382 -0.267 -3.197 -0.897 -0.149 0.031 RESID 45 (R): 0.480 -0.132 -2.240 -0.321 0.493 0.088 RESID 46 (R): -2.408 -0.089 -2.091 -0.358 1.154 0.126 RESID 47 (L): -0.727 -0.095 ----- -0.555 0.535 0.128 RESID 48 (K): -1.525 -0.021 -1.134 -2.011 -0.470 -0.198 RESID 49 (V): -1.622 0.083 -0.005 -1.560 1.340 -0.320 RESID 50 (Y): -3.152 -0.143 ----- 0.160 -0.613 -0.247 DATA CS_STAT_INFO N RMS: 1.982 ppm Count: 41 Average Difference: -0.069 +/- 2.005 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 41 Average Difference: 0.153 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 2.597 ppm Count: 39 Average Difference: 2.186 +/- 1.421 ppm DATA CS_STAT_INFO CA RMS: 0.895 ppm Count: 41 Average Difference: -0.055 +/- 0.905 ppm DATA CS_STAT_INFO CB RMS: 1.100 ppm Count: 41 Average Difference: 0.282 +/- 1.076 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 41 Average Difference: -0.034 +/- 0.527 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 10 (T): N 114.351 114.351 114.249 0.102 RESID 10 (T): HA 4.241 4.241 4.391 -0.150 RESID 10 (T): C 171.741 171.741 172.967 -1.226 RESID 10 (T): CA 62.002 62.002 62.334 -0.332 RESID 10 (T): CB 69.796 69.796 70.071 -0.275 RESID 10 (T): H 8.114 8.114 7.760 0.354 RESID 11 (K): N 124.677 124.677 125.518 -0.841 RESID 11 (K): HA 4.164 4.164 4.473 -0.309 RESID 11 (K): C 172.964 172.964 175.218 -2.254 RESID 11 (K): CA 56.122 56.122 55.621 0.501 RESID 11 (K): CB 32.819 32.819 32.926 -0.107 RESID 11 (K): H 8.436 8.436 8.419 0.017 RESID 12 (K): N 123.337 123.337 124.154 -0.817 RESID 12 (K): HA 4.093 4.093 4.113 -0.020 RESID 12 (K): C 173.147 173.147 175.682 -2.535 RESID 12 (K): CA 56.327 56.327 55.417 0.910 RESID 12 (K): CB 33.223 33.223 32.365 0.858 RESID 12 (K): H 8.239 8.239 8.138 0.101 RESID 13 (Y): N 119.233 119.233 117.778 1.455 RESID 13 (Y): HA 4.401 4.401 4.647 -0.246 RESID 13 (Y): C 172.016 172.016 174.860 -2.844 RESID 13 (Y): CA 57.325 57.325 57.215 0.110 RESID 13 (Y): CB 39.864 39.864 40.992 -1.128 RESID 13 (Y): H 8.274 8.274 8.325 -0.051 RESID 14 (D): N 120.486 120.486 122.385 -1.899 RESID 14 (D): HA 4.677 4.677 4.818 -0.141 RESID 14 (D): C 173.276 173.276 176.276 -3.000 RESID 14 (D): CA 52.719 52.719 53.918 -1.199 RESID 14 (D): CB 40.205 40.205 40.941 -0.737 RESID 14 (D): H 8.603 8.603 8.773 -0.170 RESID 15 (L): N 126.405 126.405 125.712 0.693 RESID 15 (L): HA 3.765 3.765 5.043 -1.278 RESID 15 (L): C 175.592 175.592 177.311 -1.719 RESID 15 (L): CA 53.255 53.255 54.249 -0.994 RESID 15 (L): CB 39.967 39.967 41.153 -1.186 RESID 15 (L): H 8.901 8.901 8.620 0.281 RESID 16 (S): N 116.540 116.540 115.608 0.932 RESID 16 (S): HA 4.100 4.100 4.200 -0.100 RESID 16 (S): C 173.247 173.247 174.874 -1.627 RESID 16 (S): CA 61.720 61.720 60.435 1.285 RESID 16 (S): CB 62.797 62.797 63.181 -0.384 RESID 16 (S): H 8.112 8.112 8.136 -0.024 RESID 17 (K): N 118.008 118.008 120.809 -2.801 RESID 17 (K): HA 4.501 4.501 4.593 -0.092 RESID 17 (K): C 175.079 175.079 175.169 -0.090 RESID 17 (K): CA 55.267 55.267 55.730 -0.463 RESID 17 (K): CB 31.977 31.977 33.958 -1.981 RESID 17 (K): H 8.521 8.521 8.223 0.298 RESID 18 (W): N 122.041 122.041 122.491 -0.450 RESID 18 (W): HA 4.578 4.578 4.781 -0.203 RESID 18 (W): C 174.862 174.862 174.925 -0.063 RESID 18 (W): CA 58.371 58.371 57.450 0.921 RESID 18 (W): CB 28.544 28.544 32.219 -3.675 RESID 18 (W): H 7.853 7.853 8.511 -0.658 RESID 19 (K): N 123.185 123.185 121.003 2.182 RESID 19 (K): HA 4.535 4.535 4.744 -0.209 RESID 19 (K): C 175.094 175.094 176.885 -1.791 RESID 19 (K): CA 55.427 55.427 54.979 0.448 RESID 19 (K): CB 33.120 33.120 34.181 -1.061 RESID 19 (K): H 9.544 9.544 8.384 1.160 RESID 20 (Y): N 124.291 124.291 125.595 -1.304 RESID 20 (Y): HA 4.025 4.025 4.070 -0.045 RESID 20 (Y): C 174.531 174.531 177.336 -2.805 RESID 20 (Y): CA 63.149 63.149 62.749 0.399 RESID 20 (Y): CB 38.153 38.153 38.447 -0.294 RESID 20 (Y): H 9.266 9.266 9.227 0.039 RESID 21 (A): N 117.781 117.781 119.379 -1.598 RESID 21 (A): HA 3.873 3.873 4.330 -0.457 RESID 21 (A): C 176.314 176.314 179.971 -3.657 RESID 21 (A): CA 55.335 55.335 55.004 0.331 RESID 21 (A): CB 18.703 18.703 17.875 0.828 RESID 21 (A): H 8.986 8.986 8.690 0.296 RESID 22 (E): N 115.218 115.218 119.904 -4.686 RESID 22 (E): HA 4.119 4.119 4.227 -0.108 RESID 22 (E): C 177.380 177.380 179.217 -1.837 RESID 22 (E): CA 58.479 58.479 58.978 -0.499 RESID 22 (E): CB 29.870 29.870 29.674 0.196 RESID 22 (E): H 6.854 6.854 7.862 -1.008 RESID 23 (L): N 122.132 122.132 120.132 2.000 RESID 23 (L): HA 4.156 4.156 4.006 0.150 RESID 23 (L): C 174.830 174.830 180.000 -5.170 RESID 23 (L): CA 58.522 58.522 58.307 0.215 RESID 23 (L): CB 43.119 43.119 41.565 1.554 RESID 23 (L): H 7.909 7.909 9.026 -1.117 RESID 24 (R): N 118.051 118.051 118.913 -0.862 RESID 24 (R): HA 3.637 3.637 3.849 -0.212 RESID 24 (R): C 175.240 175.240 178.013 -2.773 RESID 24 (R): CA 58.976 58.976 58.822 0.154 RESID 24 (R): CB 29.862 29.862 29.883 -0.021 RESID 24 (R): H 8.250 8.250 7.832 0.418 RESID 25 (D): N 118.179 118.179 118.471 -0.292 RESID 25 (D): HA 4.385 4.385 4.390 -0.005 RESID 25 (D): C 176.554 176.554 178.504 -1.950 RESID 25 (D): CA 57.356 57.356 57.332 0.024 RESID 25 (D): CB 40.042 40.042 40.855 -0.813 RESID 25 (D): H 8.507 8.507 8.190 0.317 RESID 26 (T): N 118.299 118.299 116.029 2.270 RESID 26 (T): HA 3.891 3.891 3.968 -0.077 RESID 26 (T): C 173.365 173.365 176.466 -3.101 RESID 26 (T): CA 67.787 67.787 66.451 1.336 RESID 26 (T): CB 68.120 68.120 69.072 -0.952 RESID 26 (T): H 7.918 7.918 8.337 -0.419 RESID 27 (I): N 122.576 122.576 118.511 4.065 RESID 27 (I): HA 3.625 3.625 3.831 -0.206 RESID 27 (I): C 174.485 174.485 176.497 -2.012 RESID 27 (I): CA 64.711 64.711 63.945 0.766 RESID 27 (I): CB 37.527 37.527 37.667 -0.140 RESID 27 (I): H 8.159 8.159 7.323 0.836 RESID 28 (N): N 115.118 115.118 115.796 -0.678 RESID 28 (N): HA 4.615 4.615 4.762 -0.147 RESID 28 (N): C 173.902 173.902 175.107 -1.205 RESID 28 (N): CA 54.460 54.460 53.813 0.647 RESID 28 (N): CB 39.230 39.230 39.654 -0.424 RESID 28 (N): H 7.713 7.713 7.981 -0.268 RESID 29 (T): N 107.730 107.730 108.510 -0.780 RESID 29 (T): HA 4.600 4.600 4.404 0.196 RESID 29 (T): C 172.290 172.290 174.852 -2.562 RESID 29 (T): CA 62.595 62.595 62.327 0.268 RESID 29 (T): CB 72.291 72.291 70.338 1.953 RESID 29 (T): H 7.587 7.587 7.511 0.076 RESID 30 (S): N 117.784 117.784 117.589 0.195 RESID 30 (S): HA 4.296 4.296 4.555 -0.259 RESID 30 (S): C 172.473 172.473 173.061 -0.588 RESID 30 (S): CA 59.618 59.618 58.359 1.258 RESID 30 (S): CB 64.402 64.402 64.344 0.058 RESID 30 (S): H 8.698 8.698 8.493 0.205 RESID 31 (C): N 121.196 121.196 119.828 1.368 RESID 31 (C): HA 4.787 4.787 4.639 0.148 RESID 31 (C): C 170.861 170.861 172.387 -1.526 RESID 31 (C): CA 57.372 57.372 59.002 -1.631 RESID 31 (C): CB 28.364 28.364 28.537 -0.173 RESID 31 (C): H 8.713 8.713 8.456 0.257 RESID 32 (D): N 124.610 124.610 126.297 -1.687 RESID 32 (D): HA 4.613 4.613 4.662 -0.049 RESID 32 (D): C 172.541 172.541 175.696 -3.155 RESID 32 (D): CA 53.185 53.185 54.109 -0.924 RESID 32 (D): CB 41.137 41.137 43.289 -2.152 RESID 32 (D): H 8.542 8.542 8.220 0.322 RESID 33 (I): N 125.134 125.134 121.408 3.726 RESID 33 (I): HA 3.686 3.686 4.041 -0.355 RESID 33 (I): C 175.743 175.743 176.414 -0.671 RESID 33 (I): CA 64.710 64.710 62.635 2.075 RESID 33 (I): CB 37.815 37.815 37.294 0.521 RESID 33 (I): H 8.459 8.459 8.541 -0.082 RESID 34 (E): N 121.097 121.097 120.147 0.950 RESID 34 (E): HA 4.131 4.131 4.261 -0.130 RESID 34 (E): C 176.406 176.406 178.404 -1.998 RESID 34 (E): CA 59.333 59.333 57.474 1.859 RESID 34 (E): CB 29.675 29.675 30.129 -0.454 RESID 34 (E): H 8.177 8.177 8.233 -0.056 RESID 35 (L): N 124.890 124.890 120.961 3.929 RESID 35 (L): HA 3.611 3.611 3.797 -0.186 RESID 35 (L): C 176.399 176.399 178.960 -2.561 RESID 35 (L): CA 57.068 57.068 57.788 -0.720 RESID 35 (L): CB 40.910 40.910 41.508 -0.598 RESID 35 (L): H 7.831 7.831 7.739 0.092 RESID 36 (L): N 120.493 120.493 118.684 1.809 RESID 36 (L): HA 3.659 3.659 3.711 -0.052 RESID 36 (L): C 176.280 176.280 178.941 -2.661 RESID 36 (L): CA 58.615 58.615 58.096 0.519 RESID 36 (L): CB 42.469 42.469 40.951 1.518 RESID 36 (L): H 8.843 8.843 7.458 1.385 RESID 37 (A): N 119.956 119.956 120.676 -0.720 RESID 37 (A): HA 3.997 3.997 3.958 0.039 RESID 37 (A): C 177.606 177.606 179.502 -1.896 RESID 37 (A): CA 55.169 55.169 54.789 0.380 RESID 37 (A): CB 17.620 17.620 17.855 -0.235 RESID 37 (A): H 7.610 7.610 8.224 -0.614 RESID 38 (A): N 121.594 121.594 121.332 0.262 RESID 38 (A): HA 4.103 4.103 4.381 -0.278 RESID 38 (A): C 178.452 178.452 178.941 -0.489 RESID 38 (A): CA 54.855 54.855 54.195 0.660 RESID 38 (A): CB 18.060 18.060 18.374 -0.314 RESID 38 (A): H 7.665 7.665 8.181 -0.516 RESID 39 (C): N 119.263 119.263 117.764 1.499 RESID 39 (C): HA 3.731 3.731 3.747 -0.016 RESID 39 (C): C 173.860 173.860 176.616 -2.756 RESID 39 (C): CA 63.823 63.823 62.406 1.417 RESID 39 (C): CB 27.225 27.225 27.508 -0.283 RESID 39 (C): H 8.766 8.766 8.466 0.300 RESID 40 (R): N 119.658 119.658 119.216 0.442 RESID 40 (R): HA 3.898 3.898 3.681 0.217 RESID 40 (R): C 176.108 176.108 178.193 -2.085 RESID 40 (R): CA 60.482 60.482 59.483 1.000 RESID 40 (R): CB 29.864 29.864 29.708 0.156 RESID 40 (R): H 8.327 8.327 8.364 -0.037 RESID 41 (E): N 119.358 119.358 117.659 1.699 RESID 41 (E): HA 4.099 4.099 3.857 0.242 RESID 41 (E): C 171.786 171.786 178.767 -6.981 RESID 41 (E): CA 59.213 59.213 59.352 -0.139 RESID 41 (E): CB 29.277 29.277 29.342 -0.065 RESID 41 (E): H 7.929 7.929 7.608 0.321 RESID 42 (E): N 121.281 121.281 119.057 2.224 RESID 42 (E): HA 4.223 4.223 4.074 0.149 RESID 42 (E): C 173.408 173.408 178.726 -5.318 RESID 42 (E): CA 58.319 58.319 57.985 0.334 RESID 42 (E): CB 28.215 28.215 29.045 -0.830 RESID 42 (E): H 7.945 7.945 7.566 0.379 RESID 43 (F): N 119.271 119.271 120.978 -1.707 RESID 43 (F): HA 4.077 4.077 3.902 0.175 RESID 43 (F): C 175.299 175.299 177.333 -2.034 RESID 43 (F): CA 61.549 61.549 61.754 -0.205 RESID 43 (F): CB 39.134 39.134 38.929 0.205 RESID 43 (F): H 8.624 8.624 8.590 0.034 RESID 44 (H): N 116.374 116.374 115.955 0.419 RESID 44 (H): HA 4.266 4.266 4.314 -0.048 RESID 44 (H): C 174.771 174.771 177.750 -2.979 RESID 44 (H): CA 59.343 59.343 58.166 1.177 RESID 44 (H): CB 29.488 29.488 29.679 -0.191 RESID 44 (H): H 7.976 7.976 7.814 0.162 RESID 45 (R): N 120.170 120.170 119.385 0.785 RESID 45 (R): HA 3.946 3.946 4.029 -0.083 RESID 45 (R): C 176.310 176.310 178.319 -2.009 RESID 45 (R): CA 59.206 59.206 59.018 0.188 RESID 45 (R): CB 30.388 30.388 29.932 0.456 RESID 45 (R): H 8.166 8.166 8.037 0.129 RESID 46 (R): N 116.229 116.229 118.265 -2.036 RESID 46 (R): HA 4.065 4.065 4.097 -0.032 RESID 46 (R): C 176.046 176.046 178.648 -2.602 RESID 46 (R): CA 57.691 57.691 57.627 0.064 RESID 46 (R): CB 30.248 30.248 29.329 0.919 RESID 46 (R): H 7.764 7.764 7.427 0.337 RESID 47 (L): N 119.010 119.010 118.912 0.098 RESID 47 (L): HA 4.135 4.135 3.817 0.318 RESID 47 (L): CA 55.957 55.957 56.715 -0.758 RESID 47 (L): CB 42.024 42.024 41.054 0.970 RESID 47 (L): H 7.557 7.557 7.352 0.205 RESID 48 (K): N 119.277 119.277 117.386 1.891 RESID 48 (K): HA 4.075 4.075 3.889 0.186 RESID 48 (K): C 176.354 176.354 176.710 -0.356 RESID 48 (K): CA 56.655 56.655 58.408 -1.753 RESID 48 (K): CB 32.410 32.410 32.809 -0.399 RESID 48 (K): H 7.662 7.662 7.382 0.280 RESID 49 (V): N 119.095 119.095 116.960 2.135 RESID 49 (V): HA 3.972 3.972 4.026 -0.054 RESID 49 (V): C 174.195 174.195 173.915 0.280 RESID 49 (V): CA 62.214 62.214 60.979 1.235 RESID 49 (V): CB 32.747 32.747 33.385 -0.638 RESID 49 (V): H 7.688 7.688 7.251 0.437 RESID 50 (Y): N 123.606 123.606 124.340 -0.734 RESID 50 (Y): HA 4.482 4.482 4.805 -0.323 RESID 50 (Y): CA 57.855 57.855 56.812 1.043 RESID 50 (Y): CB 38.721 38.721 37.918 0.803 RESID 50 (Y): H 8.164 8.164 8.432 -0.268 N HA C CA CB H RESID 11 (K): -0.841 -0.309 -2.254 0.501 -0.107 0.017 RESID 12 (K): -0.817 -0.020 -2.535 0.910 0.858 0.101 RESID 13 (Y): 1.455 -0.246 -2.844 0.110 -1.128 -0.051 RESID 14 (D): -1.899 -0.141 -3.000 -1.199 -0.737 -0.170 RESID 15 (L): 0.693 -1.278 -1.719 -0.994 -1.186 0.281 RESID 16 (S): 0.932 -0.100 -1.627 1.285 -0.384 -0.024 RESID 17 (K): -2.801 -0.092 -0.090 -0.463 -1.981 0.298 RESID 18 (W): -0.450 -0.203 -0.063 0.921 -3.675 -0.658 RESID 19 (K): 2.182 -0.209 -1.791 0.448 -1.061 1.160 RESID 20 (Y): -1.304 -0.045 -2.805 0.399 -0.294 0.039 RESID 21 (A): -1.598 -0.457 -3.657 0.331 0.828 0.296 RESID 22 (E): -4.686 -0.108 -1.837 -0.499 0.196 -1.008 RESID 23 (L): 2.000 0.150 -5.170 0.215 1.554 -1.117 RESID 24 (R): -0.862 -0.212 -2.773 0.154 -0.021 0.418 RESID 25 (D): -0.292 -0.005 -1.950 0.024 -0.813 0.317 RESID 26 (T): 2.270 -0.077 -3.101 1.336 -0.952 -0.419 RESID 27 (I): 4.065 -0.206 -2.012 0.766 -0.140 0.836 RESID 28 (N): -0.678 -0.147 -1.205 0.647 -0.424 -0.268 RESID 29 (T): -0.780 0.196 -2.562 0.268 1.953 0.076 RESID 30 (S): 0.195 -0.259 -0.588 1.258 0.058 0.205 RESID 31 (C): 1.368 0.148 -1.526 -1.631 -0.173 0.257 RESID 32 (D): -1.687 -0.049 -3.155 -0.924 -2.152 0.322 RESID 33 (I): 3.726 -0.355 -0.671 2.075 0.521 -0.082 RESID 34 (E): 0.950 -0.130 -1.998 1.859 -0.454 -0.056 RESID 35 (L): 3.929 -0.186 -2.561 -0.720 -0.598 0.092 RESID 36 (L): 1.809 -0.052 -2.661 0.519 1.518 1.385 RESID 37 (A): -0.720 0.039 -1.896 0.380 -0.235 -0.614 RESID 38 (A): 0.262 -0.278 -0.489 0.660 -0.314 -0.516 RESID 39 (C): 1.499 -0.016 -2.756 1.417 -0.283 0.300 RESID 40 (R): 0.442 0.217 -2.085 1.000 0.156 -0.037 RESID 41 (E): 1.699 0.242 -6.981 -0.139 -0.065 0.321 RESID 42 (E): 2.224 0.149 -5.318 0.334 -0.830 0.379 RESID 43 (F): -1.707 0.175 -2.034 -0.205 0.205 0.034 RESID 44 (H): 0.419 -0.048 -2.979 1.177 -0.191 0.162 RESID 45 (R): 0.785 -0.083 -2.009 0.188 0.456 0.129 RESID 46 (R): -2.036 -0.032 -2.602 0.064 0.919 0.337 RESID 47 (L): 0.098 0.318 ----- -0.758 0.970 0.205 RESID 48 (K): 1.891 0.186 -0.356 -1.753 -0.399 0.280 RESID 49 (V): 2.135 -0.054 0.280 1.235 -0.638 0.437 RESID 50 (Y): -0.734 -0.323 ----- 1.043 0.803 -0.268 DATA CS_STAT_INFO N RMS: 1.852 ppm Count: 41 Average Difference: -0.323 +/- 1.847 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 41 Average Difference: 0.099 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 2.636 ppm Count: 39 Average Difference: 2.221 +/- 1.439 ppm DATA CS_STAT_INFO CA RMS: 0.925 ppm Count: 41 Average Difference: -0.291 +/- 0.889 ppm DATA CS_STAT_INFO CB RMS: 1.031 ppm Count: 41 Average Difference: 0.208 +/- 1.023 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 41 Average Difference: -0.092 +/- 0.475 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 10 (T): N 114.351 114.351 114.846 -0.495 RESID 10 (T): HA 4.241 4.241 4.502 -0.261 RESID 10 (T): C 171.741 171.741 173.076 -1.335 RESID 10 (T): CA 62.002 62.002 61.968 0.034 RESID 10 (T): CB 69.796 69.796 69.708 0.088 RESID 10 (T): H 8.114 8.114 8.023 0.091 RESID 11 (K): N 124.677 124.677 122.841 1.836 RESID 11 (K): HA 4.164 4.164 4.453 -0.289 RESID 11 (K): C 172.964 172.964 174.795 -1.831 RESID 11 (K): CA 56.122 56.122 56.305 -0.183 RESID 11 (K): CB 32.819 32.819 33.990 -1.171 RESID 11 (K): H 8.436 8.436 8.514 -0.078 RESID 12 (K): N 123.337 123.337 122.587 0.750 RESID 12 (K): HA 4.093 4.093 3.951 0.142 RESID 12 (K): C 173.147 173.147 175.353 -2.206 RESID 12 (K): CA 56.327 56.327 55.571 0.756 RESID 12 (K): CB 33.223 33.223 32.692 0.531 RESID 12 (K): H 8.239 8.239 8.111 0.128 RESID 13 (Y): N 119.233 119.233 117.769 1.464 RESID 13 (Y): HA 4.401 4.401 4.665 -0.264 RESID 13 (Y): C 172.016 172.016 174.112 -2.096 RESID 13 (Y): CA 57.325 57.325 57.201 0.124 RESID 13 (Y): CB 39.864 39.864 40.758 -0.894 RESID 13 (Y): H 8.274 8.274 8.046 0.228 RESID 14 (D): N 120.486 120.486 124.130 -3.644 RESID 14 (D): HA 4.677 4.677 4.977 -0.300 RESID 14 (D): C 173.276 173.276 176.412 -3.136 RESID 14 (D): CA 52.719 52.719 53.896 -1.177 RESID 14 (D): CB 40.205 40.205 40.886 -0.681 RESID 14 (D): H 8.603 8.603 8.773 -0.170 RESID 15 (L): N 126.405 126.405 126.105 0.300 RESID 15 (L): HA 3.765 3.765 5.029 -1.264 RESID 15 (L): C 175.592 175.592 177.541 -1.949 RESID 15 (L): CA 53.255 53.255 54.539 -1.284 RESID 15 (L): CB 39.967 39.967 41.222 -1.255 RESID 15 (L): H 8.901 8.901 8.679 0.222 RESID 16 (S): N 116.540 116.540 117.288 -0.748 RESID 16 (S): HA 4.100 4.100 4.312 -0.212 RESID 16 (S): C 173.247 173.247 174.359 -1.112 RESID 16 (S): CA 61.720 61.720 60.506 1.214 RESID 16 (S): CB 62.797 62.797 63.297 -0.500 RESID 16 (S): H 8.112 8.112 8.220 -0.108 RESID 17 (K): N 118.008 118.008 117.935 0.073 RESID 17 (K): HA 4.501 4.501 4.601 -0.100 RESID 17 (K): C 175.079 175.079 175.144 -0.065 RESID 17 (K): CA 55.267 55.267 56.233 -0.966 RESID 17 (K): CB 31.977 31.977 34.130 -2.154 RESID 17 (K): H 8.521 8.521 7.873 0.648 RESID 18 (W): N 122.041 122.041 122.388 -0.347 RESID 18 (W): HA 4.578 4.578 4.826 -0.248 RESID 18 (W): C 174.862 174.862 175.321 -0.459 RESID 18 (W): CA 58.371 58.371 57.015 1.356 RESID 18 (W): CB 28.544 28.544 32.321 -3.777 RESID 18 (W): H 7.853 7.853 8.466 -0.613 RESID 19 (K): N 123.185 123.185 120.885 2.300 RESID 19 (K): HA 4.535 4.535 4.708 -0.173 RESID 19 (K): C 175.094 175.094 177.101 -2.007 RESID 19 (K): CA 55.427 55.427 54.736 0.691 RESID 19 (K): CB 33.120 33.120 34.124 -1.004 RESID 19 (K): H 9.544 9.544 8.463 1.081 RESID 20 (Y): N 124.291 124.291 125.579 -1.288 RESID 20 (Y): HA 4.025 4.025 4.057 -0.032 RESID 20 (Y): C 174.531 174.531 177.240 -2.709 RESID 20 (Y): CA 63.149 63.149 62.762 0.387 RESID 20 (Y): CB 38.153 38.153 38.513 -0.360 RESID 20 (Y): H 9.266 9.266 9.230 0.036 RESID 21 (A): N 117.781 117.781 120.785 -3.004 RESID 21 (A): HA 3.873 3.873 4.286 -0.413 RESID 21 (A): C 176.314 176.314 179.822 -3.508 RESID 21 (A): CA 55.335 55.335 55.142 0.193 RESID 21 (A): CB 18.703 18.703 17.925 0.778 RESID 21 (A): H 8.986 8.986 8.513 0.473 RESID 22 (E): N 115.218 115.218 119.727 -4.509 RESID 22 (E): HA 4.119 4.119 4.146 -0.027 RESID 22 (E): C 177.380 177.380 179.380 -2.000 RESID 22 (E): CA 58.479 58.479 59.460 -0.981 RESID 22 (E): CB 29.870 29.870 29.375 0.495 RESID 22 (E): H 6.854 6.854 7.643 -0.789 RESID 23 (L): N 122.132 122.132 119.874 2.258 RESID 23 (L): HA 4.156 4.156 4.078 0.078 RESID 23 (L): C 174.830 174.830 180.062 -5.232 RESID 23 (L): CA 58.522 58.522 58.160 0.361 RESID 23 (L): CB 43.119 43.119 41.644 1.475 RESID 23 (L): H 7.909 7.909 9.000 -1.091 RESID 24 (R): N 118.051 118.051 118.640 -0.589 RESID 24 (R): HA 3.637 3.637 3.899 -0.262 RESID 24 (R): C 175.240 175.240 178.212 -2.972 RESID 24 (R): CA 58.976 58.976 58.739 0.237 RESID 24 (R): CB 29.862 29.862 29.729 0.133 RESID 24 (R): H 8.250 8.250 7.712 0.538 RESID 25 (D): N 118.179 118.179 118.885 -0.706 RESID 25 (D): HA 4.385 4.385 4.426 -0.041 RESID 25 (D): C 176.554 176.554 178.144 -1.590 RESID 25 (D): CA 57.356 57.356 57.334 0.022 RESID 25 (D): CB 40.042 40.042 40.865 -0.823 RESID 25 (D): H 8.507 8.507 8.424 0.083 RESID 26 (T): N 118.299 118.299 116.087 2.212 RESID 26 (T): HA 3.891 3.891 4.008 -0.117 RESID 26 (T): C 173.365 173.365 176.535 -3.170 RESID 26 (T): CA 67.787 67.787 66.086 1.701 RESID 26 (T): CB 68.120 68.120 69.088 -0.968 RESID 26 (T): H 7.918 7.918 8.318 -0.400 RESID 27 (I): N 122.576 122.576 119.197 3.379 RESID 27 (I): HA 3.625 3.625 3.789 -0.164 RESID 27 (I): C 174.485 174.485 176.498 -2.013 RESID 27 (I): CA 64.711 64.711 64.460 0.251 RESID 27 (I): CB 37.527 37.527 37.683 -0.156 RESID 27 (I): H 8.159 8.159 7.450 0.709 RESID 28 (N): N 115.118 115.118 116.083 -0.965 RESID 28 (N): HA 4.615 4.615 4.748 -0.133 RESID 28 (N): C 173.902 173.902 174.938 -1.036 RESID 28 (N): CA 54.460 54.460 53.806 0.654 RESID 28 (N): CB 39.230 39.230 39.324 -0.094 RESID 28 (N): H 7.713 7.713 7.838 -0.125 RESID 29 (T): N 107.730 107.730 109.407 -1.677 RESID 29 (T): HA 4.600 4.600 4.431 0.169 RESID 29 (T): C 172.290 172.290 174.806 -2.516 RESID 29 (T): CA 62.595 62.595 62.914 -0.319 RESID 29 (T): CB 72.291 72.291 70.223 2.068 RESID 29 (T): H 7.587 7.587 7.594 -0.007 RESID 30 (S): N 117.784 117.784 118.083 -0.299 RESID 30 (S): HA 4.296 4.296 4.551 -0.255 RESID 30 (S): C 172.473 172.473 173.251 -0.778 RESID 30 (S): CA 59.618 59.618 58.675 0.943 RESID 30 (S): CB 64.402 64.402 64.339 0.063 RESID 30 (S): H 8.698 8.698 8.573 0.125 RESID 31 (C): N 121.196 121.196 119.686 1.510 RESID 31 (C): HA 4.787 4.787 4.629 0.158 RESID 31 (C): C 170.861 170.861 172.389 -1.528 RESID 31 (C): CA 57.372 57.372 59.108 -1.736 RESID 31 (C): CB 28.364 28.364 28.500 -0.136 RESID 31 (C): H 8.713 8.713 8.459 0.254 RESID 32 (D): N 124.610 124.610 126.077 -1.467 RESID 32 (D): HA 4.613 4.613 4.728 -0.115 RESID 32 (D): C 172.541 172.541 175.443 -2.902 RESID 32 (D): CA 53.185 53.185 53.973 -0.788 RESID 32 (D): CB 41.137 41.137 43.160 -2.023 RESID 32 (D): H 8.542 8.542 8.241 0.301 RESID 33 (I): N 125.134 125.134 121.557 3.577 RESID 33 (I): HA 3.686 3.686 4.002 -0.316 RESID 33 (I): C 175.743 175.743 176.240 -0.497 RESID 33 (I): CA 64.710 64.710 62.983 1.728 RESID 33 (I): CB 37.815 37.815 38.012 -0.197 RESID 33 (I): H 8.459 8.459 8.606 -0.147 RESID 34 (E): N 121.097 121.097 119.608 1.489 RESID 34 (E): HA 4.131 4.131 4.270 -0.139 RESID 34 (E): C 176.406 176.406 178.039 -1.633 RESID 34 (E): CA 59.333 59.333 58.215 1.118 RESID 34 (E): CB 29.675 29.675 29.844 -0.169 RESID 34 (E): H 8.177 8.177 7.854 0.323 RESID 35 (L): N 124.890 124.890 121.223 3.667 RESID 35 (L): HA 3.611 3.611 3.804 -0.193 RESID 35 (L): C 176.399 176.399 178.839 -2.440 RESID 35 (L): CA 57.068 57.068 57.646 -0.578 RESID 35 (L): CB 40.910 40.910 41.569 -0.659 RESID 35 (L): H 7.831 7.831 8.049 -0.218 RESID 36 (L): N 120.493 120.493 118.655 1.838 RESID 36 (L): HA 3.659 3.659 3.712 -0.053 RESID 36 (L): C 176.280 176.280 178.928 -2.648 RESID 36 (L): CA 58.615 58.615 58.135 0.480 RESID 36 (L): CB 42.469 42.469 40.959 1.510 RESID 36 (L): H 8.843 8.843 7.470 1.373 RESID 37 (A): N 119.956 119.956 120.581 -0.625 RESID 37 (A): HA 3.997 3.997 3.982 0.015 RESID 37 (A): C 177.606 177.606 179.517 -1.911 RESID 37 (A): CA 55.169 55.169 54.779 0.390 RESID 37 (A): CB 17.620 17.620 17.875 -0.255 RESID 37 (A): H 7.610 7.610 8.238 -0.628 RESID 38 (A): N 121.594 121.594 120.922 0.672 RESID 38 (A): HA 4.103 4.103 4.041 0.062 RESID 38 (A): C 178.452 178.452 178.684 -0.232 RESID 38 (A): CA 54.855 54.855 54.690 0.165 RESID 38 (A): CB 18.060 18.060 18.315 -0.255 RESID 38 (A): H 7.665 7.665 8.095 -0.429 RESID 39 (C): N 119.263 119.263 117.854 1.409 RESID 39 (C): HA 3.731 3.731 3.819 -0.088 RESID 39 (C): C 173.860 173.860 176.745 -2.885 RESID 39 (C): CA 63.823 63.823 62.665 1.158 RESID 39 (C): CB 27.225 27.225 27.605 -0.380 RESID 39 (C): H 8.766 8.766 8.536 0.230 RESID 40 (R): N 119.658 119.658 119.369 0.289 RESID 40 (R): HA 3.898 3.898 3.867 0.031 RESID 40 (R): C 176.108 176.108 178.757 -2.649 RESID 40 (R): CA 60.482 60.482 59.937 0.545 RESID 40 (R): CB 29.864 29.864 29.875 -0.011 RESID 40 (R): H 8.327 8.327 8.530 -0.203 RESID 41 (E): N 119.358 119.358 118.247 1.111 RESID 41 (E): HA 4.099 4.099 4.075 0.024 RESID 41 (E): C 171.786 171.786 178.822 -7.036 RESID 41 (E): CA 59.213 59.213 59.592 -0.378 RESID 41 (E): CB 29.277 29.277 29.173 0.104 RESID 41 (E): H 7.929 7.929 7.770 0.159 RESID 42 (E): N 121.281 121.281 119.290 1.991 RESID 42 (E): HA 4.223 4.223 4.137 0.086 RESID 42 (E): C 173.408 173.408 178.971 -5.563 RESID 42 (E): CA 58.319 58.319 58.205 0.114 RESID 42 (E): CB 28.215 28.215 29.035 -0.820 RESID 42 (E): H 7.945 7.945 7.626 0.319 RESID 43 (F): N 119.271 119.271 121.205 -1.934 RESID 43 (F): HA 4.077 4.077 4.013 0.064 RESID 43 (F): C 175.299 175.299 177.170 -1.871 RESID 43 (F): CA 61.549 61.549 61.781 -0.232 RESID 43 (F): CB 39.134 39.134 39.025 0.109 RESID 43 (F): H 8.624 8.624 8.844 -0.220 RESID 44 (H): N 116.374 116.374 117.688 -1.314 RESID 44 (H): HA 4.266 4.266 4.287 -0.021 RESID 44 (H): C 174.771 174.771 177.554 -2.783 RESID 44 (H): CA 59.343 59.343 58.917 0.426 RESID 44 (H): CB 29.488 29.488 30.114 -0.626 RESID 44 (H): H 7.976 7.976 7.938 0.038 RESID 45 (R): N 120.170 120.170 118.281 1.889 RESID 45 (R): HA 3.946 3.946 3.982 -0.036 RESID 45 (R): C 176.310 176.310 177.774 -1.464 RESID 45 (R): CA 59.206 59.206 58.869 0.337 RESID 45 (R): CB 30.388 30.388 30.025 0.363 RESID 45 (R): H 8.166 8.166 7.950 0.216 RESID 46 (R): N 116.229 116.229 117.338 -1.109 RESID 46 (R): HA 4.065 4.065 4.165 -0.100 RESID 46 (R): C 176.046 176.046 178.043 -1.997 RESID 46 (R): CA 57.691 57.691 57.113 0.578 RESID 46 (R): CB 30.248 30.248 29.412 0.836 RESID 46 (R): H 7.764 7.764 7.289 0.475 RESID 47 (L): N 119.010 119.010 120.642 -1.632 RESID 47 (L): HA 4.135 4.135 4.042 0.093 RESID 47 (L): CA 55.957 55.957 57.485 -1.528 RESID 47 (L): CB 42.024 42.024 42.166 -0.143 RESID 47 (L): H 7.557 7.557 7.497 0.060 RESID 48 (K): N 119.277 119.277 119.935 -0.658 RESID 48 (K): HA 4.075 4.075 4.194 -0.119 RESID 48 (K): C 176.354 176.354 175.387 0.967 RESID 48 (K): CA 56.655 56.655 56.365 0.290 RESID 48 (K): CB 32.410 32.410 32.002 0.408 RESID 48 (K): H 7.662 7.662 7.513 0.149 RESID 49 (V): N 119.095 119.095 119.823 -0.728 RESID 49 (V): HA 3.972 3.972 4.329 -0.357 RESID 49 (V): C 174.195 174.195 176.401 -2.206 RESID 49 (V): CA 62.214 62.214 60.430 1.784 RESID 49 (V): CB 32.747 32.747 34.112 -1.365 RESID 49 (V): H 7.688 7.688 7.992 -0.304 RESID 50 (Y): N 123.606 123.606 124.079 -0.473 RESID 50 (Y): HA 4.482 4.482 4.620 -0.138 RESID 50 (Y): CA 57.855 57.855 57.609 0.246 RESID 50 (Y): CB 38.721 38.721 36.163 2.558 RESID 50 (Y): H 8.164 8.164 8.632 -0.468 N HA C CA CB H RESID 11 (K): 1.836 -0.289 -1.831 -0.183 -1.171 -0.078 RESID 12 (K): 0.750 0.142 -2.206 0.756 0.531 0.128 RESID 13 (Y): 1.464 -0.264 -2.096 0.124 -0.894 0.228 RESID 14 (D): -3.644 -0.300 -3.136 -1.177 -0.681 -0.170 RESID 15 (L): 0.300 -1.264 -1.949 -1.284 -1.255 0.222 RESID 16 (S): -0.748 -0.212 -1.112 1.214 -0.500 -0.108 RESID 17 (K): 0.073 -0.100 -0.065 -0.966 -2.154 0.648 RESID 18 (W): -0.347 -0.248 -0.459 1.356 -3.777 -0.613 RESID 19 (K): 2.300 -0.173 -2.007 0.691 -1.004 1.081 RESID 20 (Y): -1.288 -0.032 -2.709 0.387 -0.360 0.036 RESID 21 (A): -3.004 -0.413 -3.508 0.193 0.778 0.473 RESID 22 (E): -4.509 -0.027 -2.000 -0.981 0.495 -0.789 RESID 23 (L): 2.258 0.078 -5.232 0.361 1.475 -1.091 RESID 24 (R): -0.589 -0.262 -2.972 0.237 0.133 0.538 RESID 25 (D): -0.706 -0.041 -1.590 0.022 -0.823 0.083 RESID 26 (T): 2.212 -0.117 -3.170 1.701 -0.968 -0.400 RESID 27 (I): 3.379 -0.164 -2.013 0.251 -0.156 0.709 RESID 28 (N): -0.965 -0.133 -1.036 0.654 -0.094 -0.125 RESID 29 (T): -1.677 0.169 -2.516 -0.319 2.068 -0.007 RESID 30 (S): -0.299 -0.255 -0.778 0.943 0.063 0.125 RESID 31 (C): 1.510 0.158 -1.528 -1.736 -0.136 0.254 RESID 32 (D): -1.467 -0.115 -2.902 -0.788 -2.023 0.301 RESID 33 (I): 3.577 -0.316 -0.497 1.728 -0.197 -0.147 RESID 34 (E): 1.489 -0.139 -1.633 1.118 -0.169 0.323 RESID 35 (L): 3.667 -0.193 -2.440 -0.578 -0.659 -0.218 RESID 36 (L): 1.838 -0.053 -2.648 0.480 1.510 1.373 RESID 37 (A): -0.625 0.015 -1.911 0.390 -0.255 -0.628 RESID 38 (A): 0.672 0.062 -0.232 0.165 -0.255 -0.429 RESID 39 (C): 1.409 -0.088 -2.885 1.158 -0.380 0.230 RESID 40 (R): 0.289 0.031 -2.649 0.545 -0.011 -0.203 RESID 41 (E): 1.111 0.024 -7.036 -0.378 0.104 0.159 RESID 42 (E): 1.991 0.086 -5.563 0.114 -0.820 0.319 RESID 43 (F): -1.934 0.064 -1.871 -0.232 0.109 -0.220 RESID 44 (H): -1.314 -0.021 -2.783 0.426 -0.626 0.038 RESID 45 (R): 1.889 -0.036 -1.464 0.337 0.363 0.216 RESID 46 (R): -1.109 -0.100 -1.997 0.578 0.836 0.475 RESID 47 (L): -1.632 0.093 ----- -1.528 -0.143 0.060 RESID 48 (K): -0.658 -0.119 0.967 0.290 0.408 0.149 RESID 49 (V): -0.728 -0.357 -2.206 1.784 -1.365 -0.304 RESID 50 (Y): -0.473 -0.138 ----- 0.246 2.558 -0.468 DATA CS_STAT_INFO N RMS: 1.856 ppm Count: 41 Average Difference: -0.142 +/- 1.874 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 41 Average Difference: 0.129 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 2.618 ppm Count: 39 Average Difference: 2.179 +/- 1.470 ppm DATA CS_STAT_INFO CA RMS: 0.867 ppm Count: 41 Average Difference: -0.198 +/- 0.855 ppm DATA CS_STAT_INFO CB RMS: 1.120 ppm Count: 41 Average Difference: 0.228 +/- 1.110 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 41 Average Difference: -0.055 +/- 0.467 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 10 (T): N 114.351 114.351 113.891 0.460 RESID 10 (T): HA 4.241 4.241 4.398 -0.157 RESID 10 (T): C 171.741 171.741 173.884 -2.143 RESID 10 (T): CA 62.002 62.002 62.072 -0.070 RESID 10 (T): CB 69.796 69.796 69.776 0.020 RESID 10 (T): H 8.114 8.114 8.230 -0.116 RESID 11 (K): N 124.677 124.677 126.020 -1.343 RESID 11 (K): HA 4.164 4.164 4.184 -0.020 RESID 11 (K): C 172.964 172.964 176.141 -3.177 RESID 11 (K): CA 56.122 56.122 55.946 0.176 RESID 11 (K): CB 32.819 32.819 32.191 0.628 RESID 11 (K): H 8.436 8.436 8.368 0.068 RESID 12 (K): N 123.337 123.337 122.287 1.050 RESID 12 (K): HA 4.093 4.093 3.448 0.645 RESID 12 (K): C 173.147 173.147 174.122 -0.975 RESID 12 (K): CA 56.327 56.327 57.490 -1.163 RESID 12 (K): CB 33.223 33.223 32.233 0.990 RESID 12 (K): H 8.239 8.239 7.755 0.484 RESID 13 (Y): N 119.233 119.233 116.007 3.226 RESID 13 (Y): HA 4.401 4.401 4.649 -0.248 RESID 13 (Y): C 172.016 172.016 174.727 -2.711 RESID 13 (Y): CA 57.325 57.325 56.789 0.536 RESID 13 (Y): CB 39.864 39.864 41.315 -1.451 RESID 13 (Y): H 8.274 8.274 8.024 0.250 RESID 14 (D): N 120.486 120.486 122.772 -2.286 RESID 14 (D): HA 4.677 4.677 4.975 -0.298 RESID 14 (D): C 173.276 173.276 176.083 -2.807 RESID 14 (D): CA 52.719 52.719 53.739 -1.020 RESID 14 (D): CB 40.205 40.205 40.816 -0.610 RESID 14 (D): H 8.603 8.603 8.693 -0.090 RESID 15 (L): N 126.405 126.405 127.144 -0.739 RESID 15 (L): HA 3.765 3.765 5.047 -1.282 RESID 15 (L): C 175.592 175.592 176.959 -1.367 RESID 15 (L): CA 53.255 53.255 54.024 -0.769 RESID 15 (L): CB 39.967 39.967 40.704 -0.737 RESID 15 (L): H 8.901 8.901 8.659 0.242 RESID 16 (S): N 116.540 116.540 115.926 0.614 RESID 16 (S): HA 4.100 4.100 4.200 -0.100 RESID 16 (S): C 173.247 173.247 174.339 -1.092 RESID 16 (S): CA 61.720 61.720 60.852 0.868 RESID 16 (S): CB 62.797 62.797 63.560 -0.763 RESID 16 (S): H 8.112 8.112 8.262 -0.150 RESID 17 (K): N 118.008 118.008 118.561 -0.553 RESID 17 (K): HA 4.501 4.501 4.568 -0.067 RESID 17 (K): C 175.079 175.079 175.074 0.005 RESID 17 (K): CA 55.267 55.267 55.708 -0.441 RESID 17 (K): CB 31.977 31.977 33.994 -2.017 RESID 17 (K): H 8.521 8.521 7.951 0.570 RESID 18 (W): N 122.041 122.041 123.327 -1.286 RESID 18 (W): HA 4.578 4.578 4.870 -0.292 RESID 18 (W): C 174.862 174.862 174.990 -0.128 RESID 18 (W): CA 58.371 58.371 57.462 0.909 RESID 18 (W): CB 28.544 28.544 32.228 -3.684 RESID 18 (W): H 7.853 7.853 8.670 -0.817 RESID 19 (K): N 123.185 123.185 121.060 2.125 RESID 19 (K): HA 4.535 4.535 4.693 -0.158 RESID 19 (K): C 175.094 175.094 177.030 -1.936 RESID 19 (K): CA 55.427 55.427 55.178 0.249 RESID 19 (K): CB 33.120 33.120 34.832 -1.712 RESID 19 (K): H 9.544 9.544 8.305 1.239 RESID 20 (Y): N 124.291 124.291 125.040 -0.749 RESID 20 (Y): HA 4.025 4.025 4.043 -0.018 RESID 20 (Y): C 174.531 174.531 177.184 -2.653 RESID 20 (Y): CA 63.149 63.149 62.571 0.578 RESID 20 (Y): CB 38.153 38.153 38.286 -0.133 RESID 20 (Y): H 9.266 9.266 9.198 0.068 RESID 21 (A): N 117.781 117.781 121.379 -3.598 RESID 21 (A): HA 3.873 3.873 4.250 -0.377 RESID 21 (A): C 176.314 176.314 179.673 -3.359 RESID 21 (A): CA 55.335 55.335 55.290 0.045 RESID 21 (A): CB 18.703 18.703 17.724 0.979 RESID 21 (A): H 8.986 8.986 8.591 0.395 RESID 22 (E): N 115.218 115.218 119.130 -3.912 RESID 22 (E): HA 4.119 4.119 4.142 -0.023 RESID 22 (E): C 177.380 177.380 179.391 -2.011 RESID 22 (E): CA 58.479 58.479 59.427 -0.948 RESID 22 (E): CB 29.870 29.870 29.363 0.507 RESID 22 (E): H 6.854 6.854 8.477 -1.623 RESID 23 (L): N 122.132 122.132 120.284 1.848 RESID 23 (L): HA 4.156 4.156 4.131 0.025 RESID 23 (L): C 174.830 174.830 179.694 -4.864 RESID 23 (L): CA 58.522 58.522 58.192 0.330 RESID 23 (L): CB 43.119 43.119 41.734 1.385 RESID 23 (L): H 7.909 7.909 9.041 -1.132 RESID 24 (R): N 118.051 118.051 118.541 -0.490 RESID 24 (R): HA 3.637 3.637 3.921 -0.284 RESID 24 (R): C 175.240 175.240 178.447 -3.207 RESID 24 (R): CA 58.976 58.976 58.776 0.200 RESID 24 (R): CB 29.862 29.862 29.682 0.180 RESID 24 (R): H 8.250 8.250 8.142 0.108 RESID 25 (D): N 118.179 118.179 118.782 -0.603 RESID 25 (D): HA 4.385 4.385 4.476 -0.091 RESID 25 (D): C 176.554 176.554 178.185 -1.631 RESID 25 (D): CA 57.356 57.356 57.364 -0.008 RESID 25 (D): CB 40.042 40.042 41.092 -1.050 RESID 25 (D): H 8.507 8.507 8.352 0.155 RESID 26 (T): N 118.299 118.299 116.959 1.340 RESID 26 (T): HA 3.891 3.891 4.017 -0.126 RESID 26 (T): C 173.365 173.365 176.562 -3.197 RESID 26 (T): CA 67.787 67.787 66.237 1.550 RESID 26 (T): CB 68.120 68.120 69.079 -0.959 RESID 26 (T): H 7.918 7.918 8.363 -0.445 RESID 27 (I): N 122.576 122.576 118.209 4.367 RESID 27 (I): HA 3.625 3.625 3.864 -0.239 RESID 27 (I): C 174.485 174.485 176.407 -1.922 RESID 27 (I): CA 64.711 64.711 64.063 0.648 RESID 27 (I): CB 37.527 37.527 37.757 -0.230 RESID 27 (I): H 8.159 8.159 7.482 0.677 RESID 28 (N): N 115.118 115.118 116.043 -0.925 RESID 28 (N): HA 4.615 4.615 4.744 -0.129 RESID 28 (N): C 173.902 173.902 175.084 -1.182 RESID 28 (N): CA 54.460 54.460 53.770 0.690 RESID 28 (N): CB 39.230 39.230 39.442 -0.212 RESID 28 (N): H 7.713 7.713 7.760 -0.047 RESID 29 (T): N 107.730 107.730 108.286 -0.556 RESID 29 (T): HA 4.600 4.600 4.401 0.199 RESID 29 (T): C 172.290 172.290 174.903 -2.613 RESID 29 (T): CA 62.595 62.595 62.270 0.325 RESID 29 (T): CB 72.291 72.291 70.179 2.112 RESID 29 (T): H 7.587 7.587 7.496 0.091 RESID 30 (S): N 117.784 117.784 118.069 -0.285 RESID 30 (S): HA 4.296 4.296 4.558 -0.262 RESID 30 (S): C 172.473 172.473 173.076 -0.603 RESID 30 (S): CA 59.618 59.618 58.864 0.754 RESID 30 (S): CB 64.402 64.402 64.264 0.138 RESID 30 (S): H 8.698 8.698 8.369 0.329 RESID 31 (C): N 121.196 121.196 119.569 1.627 RESID 31 (C): HA 4.787 4.787 4.697 0.090 RESID 31 (C): C 170.861 170.861 172.603 -1.742 RESID 31 (C): CA 57.372 57.372 59.347 -1.975 RESID 31 (C): CB 28.364 28.364 28.667 -0.303 RESID 31 (C): H 8.713 8.713 8.388 0.325 RESID 32 (D): N 124.610 124.610 125.932 -1.322 RESID 32 (D): HA 4.613 4.613 4.784 -0.171 RESID 32 (D): C 172.541 172.541 175.600 -3.059 RESID 32 (D): CA 53.185 53.185 54.169 -0.983 RESID 32 (D): CB 41.137 41.137 42.907 -1.770 RESID 32 (D): H 8.542 8.542 8.127 0.415 RESID 33 (I): N 125.134 125.134 121.722 3.412 RESID 33 (I): HA 3.686 3.686 4.038 -0.352 RESID 33 (I): C 175.743 175.743 176.098 -0.355 RESID 33 (I): CA 64.710 64.710 63.002 1.708 RESID 33 (I): CB 37.815 37.815 37.905 -0.090 RESID 33 (I): H 8.459 8.459 8.583 -0.124 RESID 34 (E): N 121.097 121.097 119.862 1.235 RESID 34 (E): HA 4.131 4.131 4.363 -0.232 RESID 34 (E): C 176.406 176.406 178.045 -1.639 RESID 34 (E): CA 59.333 59.333 57.873 1.460 RESID 34 (E): CB 29.675 29.675 30.189 -0.514 RESID 34 (E): H 8.177 8.177 7.775 0.402 RESID 35 (L): N 124.890 124.890 121.023 3.867 RESID 35 (L): HA 3.611 3.611 3.885 -0.274 RESID 35 (L): C 176.399 176.399 178.876 -2.477 RESID 35 (L): CA 57.068 57.068 57.866 -0.798 RESID 35 (L): CB 40.910 40.910 41.765 -0.855 RESID 35 (L): H 7.831 7.831 7.771 0.060 RESID 36 (L): N 120.493 120.493 118.726 1.767 RESID 36 (L): HA 3.659 3.659 3.729 -0.070 RESID 36 (L): C 176.280 176.280 178.910 -2.630 RESID 36 (L): CA 58.615 58.615 58.172 0.443 RESID 36 (L): CB 42.469 42.469 40.965 1.504 RESID 36 (L): H 8.843 8.843 7.491 1.352 RESID 37 (A): N 119.956 119.956 120.645 -0.689 RESID 37 (A): HA 3.997 3.997 3.949 0.048 RESID 37 (A): C 177.606 177.606 179.489 -1.883 RESID 37 (A): CA 55.169 55.169 54.772 0.397 RESID 37 (A): CB 17.620 17.620 17.871 -0.251 RESID 37 (A): H 7.610 7.610 8.242 -0.632 RESID 38 (A): N 121.594 121.594 121.371 0.223 RESID 38 (A): HA 4.103 4.103 4.533 -0.430 RESID 38 (A): C 178.452 178.452 179.042 -0.590 RESID 38 (A): CA 54.855 54.855 54.064 0.791 RESID 38 (A): CB 18.060 18.060 18.454 -0.394 RESID 38 (A): H 7.665 7.665 8.126 -0.461 RESID 39 (C): N 119.263 119.263 117.934 1.329 RESID 39 (C): HA 3.731 3.731 3.805 -0.074 RESID 39 (C): C 173.860 173.860 176.731 -2.871 RESID 39 (C): CA 63.823 63.823 62.488 1.335 RESID 39 (C): CB 27.225 27.225 27.483 -0.258 RESID 39 (C): H 8.766 8.766 8.494 0.272 RESID 40 (R): N 119.658 119.658 119.210 0.448 RESID 40 (R): HA 3.898 3.898 3.862 0.036 RESID 40 (R): C 176.108 176.108 178.467 -2.359 RESID 40 (R): CA 60.482 60.482 59.631 0.851 RESID 40 (R): CB 29.864 29.864 29.689 0.175 RESID 40 (R): H 8.327 8.327 8.477 -0.150 RESID 41 (E): N 119.358 119.358 118.261 1.097 RESID 41 (E): HA 4.099 4.099 3.827 0.272 RESID 41 (E): C 171.786 171.786 178.751 -6.965 RESID 41 (E): CA 59.213 59.213 59.346 -0.133 RESID 41 (E): CB 29.277 29.277 29.276 0.001 RESID 41 (E): H 7.929 7.929 7.738 0.191 RESID 42 (E): N 121.281 121.281 119.308 1.973 RESID 42 (E): HA 4.223 4.223 4.122 0.101 RESID 42 (E): C 173.408 173.408 178.907 -5.499 RESID 42 (E): CA 58.319 58.319 58.617 -0.298 RESID 42 (E): CB 28.215 28.215 29.480 -1.266 RESID 42 (E): H 7.945 7.945 7.701 0.244 RESID 43 (F): N 119.271 119.271 121.123 -1.852 RESID 43 (F): HA 4.077 4.077 4.051 0.026 RESID 43 (F): C 175.299 175.299 177.478 -2.179 RESID 43 (F): CA 61.549 61.549 62.058 -0.509 RESID 43 (F): CB 39.134 39.134 39.234 -0.100 RESID 43 (F): H 8.624 8.624 8.465 0.159 RESID 44 (H): N 116.374 116.374 116.979 -0.605 RESID 44 (H): HA 4.266 4.266 4.318 -0.052 RESID 44 (H): C 174.771 174.771 177.890 -3.119 RESID 44 (H): CA 59.343 59.343 59.143 0.200 RESID 44 (H): CB 29.488 29.488 29.748 -0.260 RESID 44 (H): H 7.976 7.976 8.082 -0.106 RESID 45 (R): N 120.170 120.170 118.239 1.931 RESID 45 (R): HA 3.946 3.946 4.060 -0.114 RESID 45 (R): C 176.310 176.310 178.441 -2.131 RESID 45 (R): CA 59.206 59.206 59.484 -0.278 RESID 45 (R): CB 30.388 30.388 29.771 0.617 RESID 45 (R): H 8.166 8.166 7.811 0.355 RESID 46 (R): N 116.229 116.229 118.595 -2.366 RESID 46 (R): HA 4.065 4.065 4.149 -0.084 RESID 46 (R): C 176.046 176.046 177.820 -1.774 RESID 46 (R): CA 57.691 57.691 57.596 0.095 RESID 46 (R): CB 30.248 30.248 28.945 1.303 RESID 46 (R): H 7.764 7.764 7.445 0.319 RESID 47 (L): N 119.010 119.010 119.523 -0.513 RESID 47 (L): HA 4.135 4.135 3.932 0.203 RESID 47 (L): CA 55.957 55.957 57.000 -1.043 RESID 47 (L): CB 42.024 42.024 41.703 0.320 RESID 47 (L): H 7.557 7.557 7.503 0.054 RESID 48 (K): N 119.277 119.277 119.615 -0.338 RESID 48 (K): HA 4.075 4.075 4.127 -0.052 RESID 48 (K): C 176.354 176.354 177.349 -0.995 RESID 48 (K): CA 56.655 56.655 58.832 -2.177 RESID 48 (K): CB 32.410 32.410 32.955 -0.545 RESID 48 (K): H 7.662 7.662 7.366 0.296 RESID 49 (V): N 119.095 119.095 121.093 -1.998 RESID 49 (V): HA 3.972 3.972 3.806 0.166 RESID 49 (V): C 174.195 174.195 175.091 -0.896 RESID 49 (V): CA 62.214 62.214 64.030 -1.816 RESID 49 (V): CB 32.747 32.747 32.042 0.705 RESID 49 (V): H 7.688 7.688 7.553 0.135 RESID 50 (Y): N 123.606 123.606 126.109 -2.503 RESID 50 (Y): HA 4.482 4.482 4.092 0.390 RESID 50 (Y): CA 57.855 57.855 59.174 -1.319 RESID 50 (Y): CB 38.721 38.721 36.464 2.257 RESID 50 (Y): H 8.164 8.164 8.460 -0.296 N HA C CA CB H RESID 11 (K): -1.343 -0.020 -3.177 0.176 0.628 0.068 RESID 12 (K): 1.050 0.645 -0.975 -1.163 0.990 0.484 RESID 13 (Y): 3.226 -0.248 -2.711 0.536 -1.451 0.250 RESID 14 (D): -2.286 -0.298 -2.807 -1.020 -0.610 -0.090 RESID 15 (L): -0.739 -1.282 -1.367 -0.769 -0.737 0.242 RESID 16 (S): 0.614 -0.100 -1.092 0.868 -0.763 -0.150 RESID 17 (K): -0.553 -0.067 0.005 -0.441 -2.017 0.570 RESID 18 (W): -1.286 -0.292 -0.128 0.909 -3.684 -0.817 RESID 19 (K): 2.125 -0.158 -1.936 0.249 -1.712 1.239 RESID 20 (Y): -0.749 -0.018 -2.653 0.578 -0.133 0.068 RESID 21 (A): -3.598 -0.377 -3.359 0.045 0.979 0.395 RESID 22 (E): -3.912 -0.023 -2.011 -0.948 0.507 -1.623 RESID 23 (L): 1.848 0.025 -4.864 0.330 1.385 -1.132 RESID 24 (R): -0.490 -0.284 -3.207 0.200 0.180 0.108 RESID 25 (D): -0.603 -0.091 -1.631 -0.008 -1.050 0.155 RESID 26 (T): 1.340 -0.126 -3.197 1.550 -0.959 -0.445 RESID 27 (I): 4.367 -0.239 -1.922 0.648 -0.230 0.677 RESID 28 (N): -0.925 -0.129 -1.182 0.690 -0.212 -0.047 RESID 29 (T): -0.556 0.199 -2.613 0.325 2.112 0.091 RESID 30 (S): -0.285 -0.262 -0.603 0.754 0.138 0.329 RESID 31 (C): 1.627 0.090 -1.742 -1.975 -0.303 0.325 RESID 32 (D): -1.322 -0.171 -3.059 -0.983 -1.770 0.415 RESID 33 (I): 3.412 -0.352 -0.355 1.708 -0.090 -0.124 RESID 34 (E): 1.235 -0.232 -1.639 1.460 -0.514 0.402 RESID 35 (L): 3.867 -0.274 -2.477 -0.798 -0.855 0.060 RESID 36 (L): 1.767 -0.070 -2.630 0.443 1.504 1.352 RESID 37 (A): -0.689 0.048 -1.883 0.397 -0.251 -0.632 RESID 38 (A): 0.223 -0.430 -0.590 0.791 -0.394 -0.461 RESID 39 (C): 1.329 -0.074 -2.871 1.335 -0.258 0.272 RESID 40 (R): 0.448 0.036 -2.359 0.851 0.175 -0.150 RESID 41 (E): 1.097 0.272 -6.965 -0.133 0.001 0.191 RESID 42 (E): 1.973 0.101 -5.499 -0.298 -1.266 0.244 RESID 43 (F): -1.852 0.026 -2.179 -0.509 -0.100 0.159 RESID 44 (H): -0.605 -0.052 -3.119 0.200 -0.260 -0.106 RESID 45 (R): 1.931 -0.114 -2.131 -0.278 0.617 0.355 RESID 46 (R): -2.366 -0.084 -1.774 0.095 1.303 0.319 RESID 47 (L): -0.513 0.203 ----- -1.043 0.320 0.054 RESID 48 (K): -0.338 -0.052 -0.995 -2.177 -0.545 0.296 RESID 49 (V): -1.998 0.166 -0.896 -1.816 0.705 0.135 RESID 50 (Y): -2.503 0.390 ----- -1.319 2.257 -0.296 DATA CS_STAT_INFO N RMS: 1.900 ppm Count: 41 Average Difference: -0.108 +/- 1.921 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 41 Average Difference: 0.095 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 2.621 ppm Count: 39 Average Difference: 2.224 +/- 1.404 ppm DATA CS_STAT_INFO CA RMS: 0.936 ppm Count: 41 Average Difference: 0.015 +/- 0.947 ppm DATA CS_STAT_INFO CB RMS: 1.125 ppm Count: 41 Average Difference: 0.155 +/- 1.128 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 41 Average Difference: -0.075 +/- 0.528 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 10 (T): N 114.351 114.351 115.268 -0.917 RESID 10 (T): HA 4.241 4.241 4.441 -0.200 RESID 10 (T): C 171.741 171.741 173.279 -1.538 RESID 10 (T): CA 62.002 62.002 62.140 -0.138 RESID 10 (T): CB 69.796 69.796 70.113 -0.317 RESID 10 (T): H 8.114 8.114 7.883 0.231 RESID 11 (K): N 124.677 124.677 125.147 -0.470 RESID 11 (K): HA 4.164 4.164 4.411 -0.247 RESID 11 (K): C 172.964 172.964 175.333 -2.369 RESID 11 (K): CA 56.122 56.122 56.654 -0.532 RESID 11 (K): CB 32.819 32.819 33.363 -0.544 RESID 11 (K): H 8.436 8.436 8.401 0.035 RESID 12 (K): N 123.337 123.337 123.632 -0.295 RESID 12 (K): HA 4.093 4.093 4.085 0.008 RESID 12 (K): C 173.147 173.147 175.405 -2.258 RESID 12 (K): CA 56.327 56.327 55.089 1.238 RESID 12 (K): CB 33.223 33.223 32.833 0.390 RESID 12 (K): H 8.239 8.239 8.079 0.160 RESID 13 (Y): N 119.233 119.233 118.380 0.853 RESID 13 (Y): HA 4.401 4.401 4.637 -0.236 RESID 13 (Y): C 172.016 172.016 174.376 -2.360 RESID 13 (Y): CA 57.325 57.325 56.817 0.508 RESID 13 (Y): CB 39.864 39.864 40.993 -1.129 RESID 13 (Y): H 8.274 8.274 8.212 0.062 RESID 14 (D): N 120.486 120.486 122.389 -1.903 RESID 14 (D): HA 4.677 4.677 4.855 -0.178 RESID 14 (D): C 173.276 173.276 176.072 -2.796 RESID 14 (D): CA 52.719 52.719 54.007 -1.288 RESID 14 (D): CB 40.205 40.205 40.824 -0.619 RESID 14 (D): H 8.603 8.603 8.754 -0.151 RESID 15 (L): N 126.405 126.405 125.020 1.385 RESID 15 (L): HA 3.765 3.765 5.067 -1.302 RESID 15 (L): C 175.592 175.592 177.096 -1.504 RESID 15 (L): CA 53.255 53.255 54.133 -0.878 RESID 15 (L): CB 39.967 39.967 41.091 -1.124 RESID 15 (L): H 8.901 8.901 8.570 0.331 RESID 16 (S): N 116.540 116.540 116.077 0.463 RESID 16 (S): HA 4.100 4.100 4.236 -0.136 RESID 16 (S): C 173.247 173.247 174.717 -1.470 RESID 16 (S): CA 61.720 61.720 60.782 0.938 RESID 16 (S): CB 62.797 62.797 63.405 -0.608 RESID 16 (S): H 8.112 8.112 8.537 -0.425 RESID 17 (K): N 118.008 118.008 120.008 -2.000 RESID 17 (K): HA 4.501 4.501 4.670 -0.169 RESID 17 (K): C 175.079 175.079 175.089 -0.010 RESID 17 (K): CA 55.267 55.267 55.828 -0.561 RESID 17 (K): CB 31.977 31.977 33.917 -1.940 RESID 17 (K): H 8.521 8.521 8.303 0.218 RESID 18 (W): N 122.041 122.041 122.846 -0.805 RESID 18 (W): HA 4.578 4.578 4.771 -0.193 RESID 18 (W): C 174.862 174.862 174.593 0.269 RESID 18 (W): CA 58.371 58.371 57.222 1.149 RESID 18 (W): CB 28.544 28.544 32.067 -3.523 RESID 18 (W): H 7.853 7.853 8.436 -0.583 RESID 19 (K): N 123.185 123.185 120.801 2.384 RESID 19 (K): HA 4.535 4.535 4.632 -0.097 RESID 19 (K): C 175.094 175.094 177.341 -2.247 RESID 19 (K): CA 55.427 55.427 54.877 0.550 RESID 19 (K): CB 33.120 33.120 33.630 -0.510 RESID 19 (K): H 9.544 9.544 8.328 1.216 RESID 20 (Y): N 124.291 124.291 126.255 -1.964 RESID 20 (Y): HA 4.025 4.025 4.079 -0.054 RESID 20 (Y): C 174.531 174.531 177.318 -2.787 RESID 20 (Y): CA 63.149 63.149 62.563 0.586 RESID 20 (Y): CB 38.153 38.153 38.484 -0.331 RESID 20 (Y): H 9.266 9.266 9.208 0.058 RESID 21 (A): N 117.781 117.781 121.546 -3.765 RESID 21 (A): HA 3.873 3.873 4.239 -0.366 RESID 21 (A): C 176.314 176.314 179.579 -3.265 RESID 21 (A): CA 55.335 55.335 55.236 0.099 RESID 21 (A): CB 18.703 18.703 17.794 0.909 RESID 21 (A): H 8.986 8.986 8.556 0.430 RESID 22 (E): N 115.218 115.218 119.123 -3.905 RESID 22 (E): HA 4.119 4.119 4.126 -0.007 RESID 22 (E): C 177.380 177.380 179.431 -2.051 RESID 22 (E): CA 58.479 58.479 59.441 -0.962 RESID 22 (E): CB 29.870 29.870 29.278 0.592 RESID 22 (E): H 6.854 6.854 8.602 -1.748 RESID 23 (L): N 122.132 122.132 120.283 1.849 RESID 23 (L): HA 4.156 4.156 4.068 0.088 RESID 23 (L): C 174.830 174.830 179.371 -4.541 RESID 23 (L): CA 58.522 58.522 58.481 0.041 RESID 23 (L): CB 43.119 43.119 41.760 1.359 RESID 23 (L): H 7.909 7.909 8.967 -1.058 RESID 24 (R): N 118.051 118.051 118.441 -0.390 RESID 24 (R): HA 3.637 3.637 3.884 -0.247 RESID 24 (R): C 175.240 175.240 178.342 -3.102 RESID 24 (R): CA 58.976 58.976 58.739 0.238 RESID 24 (R): CB 29.862 29.862 29.741 0.121 RESID 24 (R): H 8.250 8.250 7.795 0.455 RESID 25 (D): N 118.179 118.179 118.319 -0.140 RESID 25 (D): HA 4.385 4.385 4.517 -0.132 RESID 25 (D): C 176.554 176.554 178.119 -1.565 RESID 25 (D): CA 57.356 57.356 57.216 0.140 RESID 25 (D): CB 40.042 40.042 40.925 -0.883 RESID 25 (D): H 8.507 8.507 8.529 -0.022 RESID 26 (T): N 118.299 118.299 116.255 2.044 RESID 26 (T): HA 3.891 3.891 4.046 -0.155 RESID 26 (T): C 173.365 173.365 176.448 -3.083 RESID 26 (T): CA 67.787 67.787 66.536 1.251 RESID 26 (T): CB 68.120 68.120 68.887 -0.767 RESID 26 (T): H 7.918 7.918 8.382 -0.464 RESID 27 (I): N 122.576 122.576 118.930 3.646 RESID 27 (I): HA 3.625 3.625 3.814 -0.190 RESID 27 (I): C 174.485 174.485 176.284 -1.799 RESID 27 (I): CA 64.711 64.711 64.271 0.440 RESID 27 (I): CB 37.527 37.527 37.672 -0.145 RESID 27 (I): H 8.159 8.159 7.423 0.736 RESID 28 (N): N 115.118 115.118 116.403 -1.285 RESID 28 (N): HA 4.615 4.615 4.729 -0.114 RESID 28 (N): C 173.902 173.902 174.940 -1.038 RESID 28 (N): CA 54.460 54.460 53.747 0.713 RESID 28 (N): CB 39.230 39.230 39.231 -0.001 RESID 28 (N): H 7.713 7.713 7.733 -0.020 RESID 29 (T): N 107.730 107.730 109.134 -1.404 RESID 29 (T): HA 4.600 4.600 4.431 0.169 RESID 29 (T): C 172.290 172.290 174.861 -2.571 RESID 29 (T): CA 62.595 62.595 62.891 -0.296 RESID 29 (T): CB 72.291 72.291 70.037 2.254 RESID 29 (T): H 7.587 7.587 7.526 0.061 RESID 30 (S): N 117.784 117.784 118.603 -0.819 RESID 30 (S): HA 4.296 4.296 4.547 -0.251 RESID 30 (S): C 172.473 172.473 173.241 -0.768 RESID 30 (S): CA 59.618 59.618 58.202 1.417 RESID 30 (S): CB 64.402 64.402 64.399 0.003 RESID 30 (S): H 8.698 8.698 8.429 0.269 RESID 31 (C): N 121.196 121.196 119.760 1.436 RESID 31 (C): HA 4.787 4.787 4.620 0.167 RESID 31 (C): C 170.861 170.861 172.289 -1.428 RESID 31 (C): CA 57.372 57.372 58.800 -1.428 RESID 31 (C): CB 28.364 28.364 28.710 -0.346 RESID 31 (C): H 8.713 8.713 8.446 0.267 RESID 32 (D): N 124.610 124.610 126.685 -2.075 RESID 32 (D): HA 4.613 4.613 4.722 -0.109 RESID 32 (D): C 172.541 172.541 175.488 -2.947 RESID 32 (D): CA 53.185 53.185 54.045 -0.860 RESID 32 (D): CB 41.137 41.137 43.324 -2.187 RESID 32 (D): H 8.542 8.542 8.328 0.214 RESID 33 (I): N 125.134 125.134 122.719 2.415 RESID 33 (I): HA 3.686 3.686 3.869 -0.183 RESID 33 (I): C 175.743 175.743 176.177 -0.434 RESID 33 (I): CA 64.710 64.710 63.072 1.638 RESID 33 (I): CB 37.815 37.815 38.001 -0.186 RESID 33 (I): H 8.459 8.459 8.509 -0.050 RESID 34 (E): N 121.097 121.097 118.849 2.248 RESID 34 (E): HA 4.131 4.131 4.298 -0.167 RESID 34 (E): C 176.406 176.406 178.034 -1.628 RESID 34 (E): CA 59.333 59.333 58.216 1.117 RESID 34 (E): CB 29.675 29.675 29.223 0.452 RESID 34 (E): H 8.177 8.177 7.978 0.199 RESID 35 (L): N 124.890 124.890 121.638 3.252 RESID 35 (L): HA 3.611 3.611 3.839 -0.228 RESID 35 (L): C 176.399 176.399 179.010 -2.611 RESID 35 (L): CA 57.068 57.068 57.646 -0.578 RESID 35 (L): CB 40.910 40.910 41.566 -0.656 RESID 35 (L): H 7.831 7.831 7.914 -0.083 RESID 36 (L): N 120.493 120.493 118.510 1.983 RESID 36 (L): HA 3.659 3.659 3.741 -0.082 RESID 36 (L): C 176.280 176.280 178.937 -2.657 RESID 36 (L): CA 58.615 58.615 58.090 0.525 RESID 36 (L): CB 42.469 42.469 40.984 1.485 RESID 36 (L): H 8.843 8.843 7.699 1.144 RESID 37 (A): N 119.956 119.956 120.594 -0.638 RESID 37 (A): HA 3.997 3.997 3.926 0.071 RESID 37 (A): C 177.606 177.606 179.520 -1.914 RESID 37 (A): CA 55.169 55.169 54.775 0.394 RESID 37 (A): CB 17.620 17.620 17.868 -0.248 RESID 37 (A): H 7.610 7.610 8.141 -0.531 RESID 38 (A): N 121.594 121.594 120.964 0.630 RESID 38 (A): HA 4.103 4.103 4.062 0.041 RESID 38 (A): C 178.452 178.452 178.815 -0.363 RESID 38 (A): CA 54.855 54.855 54.641 0.214 RESID 38 (A): CB 18.060 18.060 18.371 -0.311 RESID 38 (A): H 7.665 7.665 8.170 -0.505 RESID 39 (C): N 119.263 119.263 118.105 1.158 RESID 39 (C): HA 3.731 3.731 3.822 -0.091 RESID 39 (C): C 173.860 173.860 176.710 -2.850 RESID 39 (C): CA 63.823 63.823 63.424 0.399 RESID 39 (C): CB 27.225 27.225 27.618 -0.393 RESID 39 (C): H 8.766 8.766 8.563 0.203 RESID 40 (R): N 119.658 119.658 118.525 1.133 RESID 40 (R): HA 3.898 3.898 3.801 0.097 RESID 40 (R): C 176.108 176.108 178.539 -2.431 RESID 40 (R): CA 60.482 60.482 59.525 0.957 RESID 40 (R): CB 29.864 29.864 29.647 0.217 RESID 40 (R): H 8.327 8.327 8.294 0.033 RESID 41 (E): N 119.358 119.358 118.300 1.058 RESID 41 (E): HA 4.099 4.099 3.879 0.220 RESID 41 (E): C 171.786 171.786 178.706 -6.920 RESID 41 (E): CA 59.213 59.213 58.984 0.229 RESID 41 (E): CB 29.277 29.277 29.556 -0.279 RESID 41 (E): H 7.929 7.929 7.468 0.461 RESID 42 (E): N 121.281 121.281 119.748 1.533 RESID 42 (E): HA 4.223 4.223 4.097 0.126 RESID 42 (E): C 173.408 173.408 178.765 -5.357 RESID 42 (E): CA 58.319 58.319 58.477 -0.158 RESID 42 (E): CB 28.215 28.215 28.900 -0.685 RESID 42 (E): H 7.945 7.945 7.811 0.134 RESID 43 (F): N 119.271 119.271 120.997 -1.726 RESID 43 (F): HA 4.077 4.077 4.096 -0.019 RESID 43 (F): C 175.299 175.299 177.122 -1.823 RESID 43 (F): CA 61.549 61.549 62.046 -0.497 RESID 43 (F): CB 39.134 39.134 39.288 -0.154 RESID 43 (F): H 8.624 8.624 8.572 0.052 RESID 44 (H): N 116.374 116.374 116.881 -0.507 RESID 44 (H): HA 4.266 4.266 4.357 -0.091 RESID 44 (H): C 174.771 174.771 177.889 -3.118 RESID 44 (H): CA 59.343 59.343 58.717 0.626 RESID 44 (H): CB 29.488 29.488 29.784 -0.296 RESID 44 (H): H 7.976 7.976 7.676 0.300 RESID 45 (R): N 120.170 120.170 118.824 1.346 RESID 45 (R): HA 3.946 3.946 4.065 -0.119 RESID 45 (R): C 176.310 176.310 177.688 -1.378 RESID 45 (R): CA 59.206 59.206 59.087 0.119 RESID 45 (R): CB 30.388 30.388 29.887 0.501 RESID 45 (R): H 8.166 8.166 7.480 0.686 RESID 46 (R): N 116.229 116.229 116.001 0.228 RESID 46 (R): HA 4.065 4.065 4.099 -0.034 RESID 46 (R): C 176.046 176.046 178.144 -2.098 RESID 46 (R): CA 57.691 57.691 57.968 -0.277 RESID 46 (R): CB 30.248 30.248 29.736 0.512 RESID 46 (R): H 7.764 7.764 7.477 0.287 RESID 47 (L): N 119.010 119.010 119.340 -0.330 RESID 47 (L): HA 4.135 4.135 4.086 0.049 RESID 47 (L): CA 55.957 55.957 56.923 -0.966 RESID 47 (L): CB 42.024 42.024 41.955 0.069 RESID 47 (L): H 7.557 7.557 7.586 -0.029 RESID 48 (K): N 119.277 119.277 119.519 -0.242 RESID 48 (K): HA 4.075 4.075 4.216 -0.141 RESID 48 (K): C 176.354 176.354 177.364 -1.010 RESID 48 (K): CA 56.655 56.655 56.706 -0.051 RESID 48 (K): CB 32.410 32.410 32.539 -0.129 RESID 48 (K): H 7.662 7.662 7.504 0.158 RESID 49 (V): N 119.095 119.095 120.960 -1.865 RESID 49 (V): HA 3.972 3.972 3.991 -0.019 RESID 49 (V): C 174.195 174.195 174.202 -0.007 RESID 49 (V): CA 62.214 62.214 62.766 -0.552 RESID 49 (V): CB 32.747 32.747 32.315 0.432 RESID 49 (V): H 7.688 7.688 7.948 -0.260 RESID 50 (Y): N 123.606 123.606 128.254 -4.648 RESID 50 (Y): HA 4.482 4.482 4.518 -0.035 RESID 50 (Y): CA 57.855 57.855 56.327 1.528 RESID 50 (Y): CB 38.721 38.721 39.751 -1.030 RESID 50 (Y): H 8.164 8.164 8.350 -0.186 N HA C CA CB H RESID 11 (K): -0.470 -0.247 -2.369 -0.532 -0.544 0.035 RESID 12 (K): -0.295 0.008 -2.258 1.238 0.390 0.160 RESID 13 (Y): 0.853 -0.236 -2.360 0.508 -1.129 0.062 RESID 14 (D): -1.903 -0.178 -2.796 -1.288 -0.619 -0.151 RESID 15 (L): 1.385 -1.302 -1.504 -0.878 -1.124 0.331 RESID 16 (S): 0.463 -0.136 -1.470 0.938 -0.608 -0.425 RESID 17 (K): -2.000 -0.169 -0.010 -0.561 -1.940 0.218 RESID 18 (W): -0.805 -0.193 0.269 1.149 -3.523 -0.583 RESID 19 (K): 2.384 -0.097 -2.247 0.550 -0.510 1.216 RESID 20 (Y): -1.964 -0.054 -2.787 0.586 -0.331 0.058 RESID 21 (A): -3.765 -0.366 -3.265 0.099 0.909 0.430 RESID 22 (E): -3.905 -0.007 -2.051 -0.962 0.592 -1.748 RESID 23 (L): 1.849 0.088 -4.541 0.041 1.359 -1.058 RESID 24 (R): -0.390 -0.247 -3.102 0.238 0.121 0.455 RESID 25 (D): -0.140 -0.132 -1.565 0.140 -0.883 -0.022 RESID 26 (T): 2.044 -0.155 -3.083 1.251 -0.767 -0.464 RESID 27 (I): 3.646 -0.190 -1.799 0.440 -0.145 0.736 RESID 28 (N): -1.285 -0.114 -1.038 0.713 -0.001 -0.020 RESID 29 (T): -1.404 0.169 -2.571 -0.296 2.254 0.061 RESID 30 (S): -0.819 -0.251 -0.768 1.417 0.003 0.269 RESID 31 (C): 1.436 0.167 -1.428 -1.428 -0.346 0.267 RESID 32 (D): -2.075 -0.109 -2.947 -0.860 -2.187 0.214 RESID 33 (I): 2.415 -0.183 -0.434 1.638 -0.186 -0.050 RESID 34 (E): 2.248 -0.167 -1.628 1.117 0.452 0.199 RESID 35 (L): 3.252 -0.228 -2.611 -0.578 -0.656 -0.083 RESID 36 (L): 1.983 -0.082 -2.657 0.525 1.485 1.144 RESID 37 (A): -0.638 0.071 -1.914 0.394 -0.248 -0.531 RESID 38 (A): 0.630 0.041 -0.363 0.214 -0.311 -0.505 RESID 39 (C): 1.158 -0.091 -2.850 0.399 -0.393 0.203 RESID 40 (R): 1.133 0.097 -2.431 0.957 0.217 0.033 RESID 41 (E): 1.058 0.220 -6.920 0.229 -0.279 0.461 RESID 42 (E): 1.533 0.126 -5.357 -0.158 -0.685 0.134 RESID 43 (F): -1.726 -0.019 -1.823 -0.497 -0.154 0.052 RESID 44 (H): -0.507 -0.091 -3.118 0.626 -0.296 0.300 RESID 45 (R): 1.346 -0.119 -1.378 0.119 0.501 0.686 RESID 46 (R): 0.228 -0.034 -2.098 -0.277 0.512 0.287 RESID 47 (L): -0.330 0.049 ----- -0.966 0.069 -0.029 RESID 48 (K): -0.242 -0.141 -1.010 -0.051 -0.129 0.158 RESID 49 (V): -1.865 -0.019 -0.007 -0.552 0.432 -0.260 RESID 50 (Y): -4.648 -0.035 ----- 1.528 -1.030 -0.186 DATA CS_STAT_INFO N RMS: 1.885 ppm Count: 41 Average Difference: 0.026 +/- 1.908 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 41 Average Difference: 0.111 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 2.555 ppm Count: 39 Average Difference: 2.149 +/- 1.399 ppm DATA CS_STAT_INFO CA RMS: 0.797 ppm Count: 41 Average Difference: -0.172 +/- 0.788 ppm DATA CS_STAT_INFO CB RMS: 0.993 ppm Count: 41 Average Difference: 0.245 +/- 0.975 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 41 Average Difference: -0.056 +/- 0.515 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 10 (T): N 114.351 114.351 114.113 0.238 RESID 10 (T): HA 4.241 4.241 4.479 -0.238 RESID 10 (T): C 171.741 171.741 173.052 -1.311 RESID 10 (T): CA 62.002 62.002 62.441 -0.439 RESID 10 (T): CB 69.796 69.796 70.155 -0.359 RESID 10 (T): H 8.114 8.114 7.923 0.191 RESID 11 (K): N 124.677 124.677 126.538 -1.861 RESID 11 (K): HA 4.164 4.164 4.430 -0.266 RESID 11 (K): C 172.964 172.964 175.635 -2.671 RESID 11 (K): CA 56.122 56.122 55.854 0.268 RESID 11 (K): CB 32.819 32.819 32.707 0.112 RESID 11 (K): H 8.436 8.436 8.456 -0.020 RESID 12 (K): N 123.337 123.337 122.780 0.557 RESID 12 (K): HA 4.093 4.093 4.159 -0.066 RESID 12 (K): C 173.147 173.147 174.801 -1.654 RESID 12 (K): CA 56.327 56.327 54.859 1.468 RESID 12 (K): CB 33.223 33.223 32.851 0.372 RESID 12 (K): H 8.239 8.239 8.303 -0.064 RESID 13 (Y): N 119.233 119.233 118.452 0.781 RESID 13 (Y): HA 4.401 4.401 4.796 -0.395 RESID 13 (Y): C 172.016 172.016 174.715 -2.699 RESID 13 (Y): CA 57.325 57.325 56.709 0.616 RESID 13 (Y): CB 39.864 39.864 40.382 -0.518 RESID 13 (Y): H 8.274 8.274 7.654 0.620 RESID 14 (D): N 120.486 120.486 122.164 -1.678 RESID 14 (D): HA 4.677 4.677 4.966 -0.289 RESID 14 (D): C 173.276 173.276 176.302 -3.026 RESID 14 (D): CA 52.719 52.719 54.056 -1.337 RESID 14 (D): CB 40.205 40.205 40.871 -0.666 RESID 14 (D): H 8.603 8.603 8.741 -0.138 RESID 15 (L): N 126.405 126.405 127.450 -1.045 RESID 15 (L): HA 3.765 3.765 5.077 -1.312 RESID 15 (L): C 175.592 175.592 177.261 -1.669 RESID 15 (L): CA 53.255 53.255 54.269 -1.014 RESID 15 (L): CB 39.967 39.967 41.458 -1.490 RESID 15 (L): H 8.901 8.901 8.610 0.291 RESID 16 (S): N 116.540 116.540 116.182 0.358 RESID 16 (S): HA 4.100 4.100 4.231 -0.131 RESID 16 (S): C 173.247 173.247 174.798 -1.551 RESID 16 (S): CA 61.720 61.720 60.724 0.996 RESID 16 (S): CB 62.797 62.797 63.385 -0.588 RESID 16 (S): H 8.112 8.112 8.160 -0.048 RESID 17 (K): N 118.008 118.008 121.011 -3.003 RESID 17 (K): HA 4.501 4.501 4.576 -0.075 RESID 17 (K): C 175.079 175.079 175.178 -0.099 RESID 17 (K): CA 55.267 55.267 56.094 -0.827 RESID 17 (K): CB 31.977 31.977 34.437 -2.460 RESID 17 (K): H 8.521 8.521 8.202 0.319 RESID 18 (W): N 122.041 122.041 122.522 -0.481 RESID 18 (W): HA 4.578 4.578 4.721 -0.143 RESID 18 (W): C 174.862 174.862 174.821 0.041 RESID 18 (W): CA 58.371 58.371 56.935 1.435 RESID 18 (W): CB 28.544 28.544 32.013 -3.469 RESID 18 (W): H 7.853 7.853 8.466 -0.613 RESID 19 (K): N 123.185 123.185 120.479 2.706 RESID 19 (K): HA 4.535 4.535 4.675 -0.140 RESID 19 (K): C 175.094 175.094 177.279 -2.185 RESID 19 (K): CA 55.427 55.427 54.381 1.046 RESID 19 (K): CB 33.120 33.120 33.920 -0.800 RESID 19 (K): H 9.544 9.544 8.400 1.144 RESID 20 (Y): N 124.291 124.291 126.562 -2.271 RESID 20 (Y): HA 4.025 4.025 4.005 0.020 RESID 20 (Y): C 174.531 174.531 177.231 -2.700 RESID 20 (Y): CA 63.149 63.149 62.585 0.564 RESID 20 (Y): CB 38.153 38.153 38.490 -0.337 RESID 20 (Y): H 9.266 9.266 9.177 0.089 RESID 21 (A): N 117.781 117.781 121.261 -3.480 RESID 21 (A): HA 3.873 3.873 4.215 -0.342 RESID 21 (A): C 176.314 176.314 179.425 -3.111 RESID 21 (A): CA 55.335 55.335 54.876 0.459 RESID 21 (A): CB 18.703 18.703 18.011 0.692 RESID 21 (A): H 8.986 8.986 8.589 0.397 RESID 22 (E): N 115.218 115.218 119.242 -4.024 RESID 22 (E): HA 4.119 4.119 4.157 -0.038 RESID 22 (E): C 177.380 177.380 179.456 -2.076 RESID 22 (E): CA 58.479 58.479 59.415 -0.936 RESID 22 (E): CB 29.870 29.870 29.252 0.618 RESID 22 (E): H 6.854 6.854 8.483 -1.629 RESID 23 (L): N 122.132 122.132 119.634 2.498 RESID 23 (L): HA 4.156 4.156 4.060 0.096 RESID 23 (L): C 174.830 174.830 179.705 -4.875 RESID 23 (L): CA 58.522 58.522 58.428 0.094 RESID 23 (L): CB 43.119 43.119 41.669 1.450 RESID 23 (L): H 7.909 7.909 8.995 -1.086 RESID 24 (R): N 118.051 118.051 118.993 -0.942 RESID 24 (R): HA 3.637 3.637 3.957 -0.320 RESID 24 (R): C 175.240 175.240 178.375 -3.135 RESID 24 (R): CA 58.976 58.976 58.784 0.192 RESID 24 (R): CB 29.862 29.862 29.726 0.136 RESID 24 (R): H 8.250 8.250 7.651 0.599 RESID 25 (D): N 118.179 118.179 119.353 -1.174 RESID 25 (D): HA 4.385 4.385 4.472 -0.087 RESID 25 (D): C 176.554 176.554 178.375 -1.821 RESID 25 (D): CA 57.356 57.356 57.215 0.141 RESID 25 (D): CB 40.042 40.042 40.378 -0.336 RESID 25 (D): H 8.507 8.507 8.674 -0.167 RESID 26 (T): N 118.299 118.299 116.155 2.144 RESID 26 (T): HA 3.891 3.891 4.061 -0.170 RESID 26 (T): C 173.365 173.365 176.398 -3.033 RESID 26 (T): CA 67.787 67.787 66.390 1.397 RESID 26 (T): CB 68.120 68.120 68.999 -0.879 RESID 26 (T): H 7.918 7.918 8.378 -0.460 RESID 27 (I): N 122.576 122.576 119.168 3.408 RESID 27 (I): HA 3.625 3.625 3.817 -0.192 RESID 27 (I): C 174.485 174.485 176.310 -1.825 RESID 27 (I): CA 64.711 64.711 64.305 0.406 RESID 27 (I): CB 37.527 37.527 37.657 -0.130 RESID 27 (I): H 8.159 8.159 7.403 0.756 RESID 28 (N): N 115.118 115.118 116.234 -1.116 RESID 28 (N): HA 4.615 4.615 4.721 -0.106 RESID 28 (N): C 173.902 173.902 175.012 -1.110 RESID 28 (N): CA 54.460 54.460 53.791 0.669 RESID 28 (N): CB 39.230 39.230 39.184 0.046 RESID 28 (N): H 7.713 7.713 7.830 -0.117 RESID 29 (T): N 107.730 107.730 108.261 -0.531 RESID 29 (T): HA 4.600 4.600 4.411 0.189 RESID 29 (T): C 172.290 172.290 174.976 -2.686 RESID 29 (T): CA 62.595 62.595 62.262 0.333 RESID 29 (T): CB 72.291 72.291 70.043 2.248 RESID 29 (T): H 7.587 7.587 7.528 0.059 RESID 30 (S): N 117.784 117.784 118.675 -0.891 RESID 30 (S): HA 4.296 4.296 4.609 -0.313 RESID 30 (S): C 172.473 172.473 173.346 -0.873 RESID 30 (S): CA 59.618 59.618 58.646 0.972 RESID 30 (S): CB 64.402 64.402 64.220 0.182 RESID 30 (S): H 8.698 8.698 8.437 0.261 RESID 31 (C): N 121.196 121.196 119.593 1.603 RESID 31 (C): HA 4.787 4.787 4.703 0.084 RESID 31 (C): C 170.861 170.861 172.453 -1.592 RESID 31 (C): CA 57.372 57.372 59.357 -1.985 RESID 31 (C): CB 28.364 28.364 28.630 -0.266 RESID 31 (C): H 8.713 8.713 8.379 0.334 RESID 32 (D): N 124.610 124.610 126.127 -1.517 RESID 32 (D): HA 4.613 4.613 4.768 -0.155 RESID 32 (D): C 172.541 172.541 175.616 -3.075 RESID 32 (D): CA 53.185 53.185 54.113 -0.928 RESID 32 (D): CB 41.137 41.137 43.061 -1.924 RESID 32 (D): H 8.542 8.542 8.195 0.347 RESID 33 (I): N 125.134 125.134 121.515 3.619 RESID 33 (I): HA 3.686 3.686 4.022 -0.336 RESID 33 (I): C 175.743 175.743 176.291 -0.548 RESID 33 (I): CA 64.710 64.710 62.876 1.834 RESID 33 (I): CB 37.815 37.815 38.088 -0.273 RESID 33 (I): H 8.459 8.459 8.614 -0.155 RESID 34 (E): N 121.097 121.097 119.833 1.264 RESID 34 (E): HA 4.131 4.131 4.206 -0.075 RESID 34 (E): C 176.406 176.406 178.187 -1.781 RESID 34 (E): CA 59.333 59.333 58.584 0.749 RESID 34 (E): CB 29.675 29.675 29.970 -0.295 RESID 34 (E): H 8.177 8.177 8.028 0.149 RESID 35 (L): N 124.890 124.890 121.318 3.572 RESID 35 (L): HA 3.611 3.611 4.030 -0.419 RESID 35 (L): C 176.399 176.399 178.927 -2.528 RESID 35 (L): CA 57.068 57.068 57.853 -0.785 RESID 35 (L): CB 40.910 40.910 41.703 -0.793 RESID 35 (L): H 7.831 7.831 8.188 -0.357 RESID 36 (L): N 120.493 120.493 118.739 1.754 RESID 36 (L): HA 3.659 3.659 3.768 -0.109 RESID 36 (L): C 176.280 176.280 178.959 -2.679 RESID 36 (L): CA 58.615 58.615 58.147 0.468 RESID 36 (L): CB 42.469 42.469 40.991 1.478 RESID 36 (L): H 8.843 8.843 7.525 1.318 RESID 37 (A): N 119.956 119.956 120.278 -0.322 RESID 37 (A): HA 3.997 3.997 3.892 0.105 RESID 37 (A): C 177.606 177.606 179.361 -1.755 RESID 37 (A): CA 55.169 55.169 54.682 0.487 RESID 37 (A): CB 17.620 17.620 18.003 -0.383 RESID 37 (A): H 7.610 7.610 8.387 -0.777 RESID 38 (A): N 121.594 121.594 121.958 -0.364 RESID 38 (A): HA 4.103 4.103 4.431 -0.328 RESID 38 (A): C 178.452 178.452 178.962 -0.510 RESID 38 (A): CA 54.855 54.855 54.368 0.487 RESID 38 (A): CB 18.060 18.060 18.477 -0.417 RESID 38 (A): H 7.665 7.665 8.135 -0.470 RESID 39 (C): N 119.263 119.263 117.819 1.444 RESID 39 (C): HA 3.731 3.731 3.808 -0.077 RESID 39 (C): C 173.860 173.860 176.931 -3.071 RESID 39 (C): CA 63.823 63.823 62.837 0.986 RESID 39 (C): CB 27.225 27.225 27.630 -0.405 RESID 39 (C): H 8.766 8.766 8.673 0.093 RESID 40 (R): N 119.658 119.658 119.230 0.428 RESID 40 (R): HA 3.898 3.898 3.819 0.079 RESID 40 (R): C 176.108 176.108 178.615 -2.507 RESID 40 (R): CA 60.482 60.482 59.750 0.732 RESID 40 (R): CB 29.864 29.864 29.886 -0.022 RESID 40 (R): H 8.327 8.327 8.514 -0.187 RESID 41 (E): N 119.358 119.358 118.843 0.515 RESID 41 (E): HA 4.099 4.099 4.086 0.013 RESID 41 (E): C 171.786 171.786 178.829 -7.043 RESID 41 (E): CA 59.213 59.213 59.891 -0.678 RESID 41 (E): CB 29.277 29.277 29.615 -0.338 RESID 41 (E): H 7.929 7.929 7.851 0.078 RESID 42 (E): N 121.281 121.281 119.080 2.201 RESID 42 (E): HA 4.223 4.223 4.143 0.080 RESID 42 (E): C 173.408 173.408 178.663 -5.255 RESID 42 (E): CA 58.319 58.319 58.455 -0.136 RESID 42 (E): CB 28.215 28.215 29.044 -0.829 RESID 42 (E): H 7.945 7.945 7.638 0.307 RESID 43 (F): N 119.271 119.271 121.423 -2.152 RESID 43 (F): HA 4.077 4.077 4.013 0.064 RESID 43 (F): C 175.299 175.299 177.242 -1.943 RESID 43 (F): CA 61.549 61.549 61.734 -0.185 RESID 43 (F): CB 39.134 39.134 39.167 -0.033 RESID 43 (F): H 8.624 8.624 8.297 0.327 RESID 44 (H): N 116.374 116.374 117.358 -0.984 RESID 44 (H): HA 4.266 4.266 4.454 -0.188 RESID 44 (H): C 174.771 174.771 178.098 -3.327 RESID 44 (H): CA 59.343 59.343 60.689 -1.346 RESID 44 (H): CB 29.488 29.488 29.630 -0.142 RESID 44 (H): H 7.976 7.976 8.193 -0.217 RESID 45 (R): N 120.170 120.170 117.726 2.444 RESID 45 (R): HA 3.946 3.946 4.160 -0.214 RESID 45 (R): C 176.310 176.310 177.631 -1.321 RESID 45 (R): CA 59.206 59.206 58.693 0.513 RESID 45 (R): CB 30.388 30.388 29.780 0.608 RESID 45 (R): H 8.166 8.166 7.628 0.538 RESID 46 (R): N 116.229 116.229 118.296 -2.067 RESID 46 (R): HA 4.065 4.065 4.118 -0.053 RESID 46 (R): C 176.046 176.046 178.650 -2.604 RESID 46 (R): CA 57.691 57.691 58.384 -0.693 RESID 46 (R): CB 30.248 30.248 29.754 0.494 RESID 46 (R): H 7.764 7.764 7.549 0.215 RESID 47 (L): N 119.010 119.010 120.548 -1.538 RESID 47 (L): HA 4.135 4.135 4.105 0.030 RESID 47 (L): CA 55.957 55.957 57.919 -1.962 RESID 47 (L): CB 42.024 42.024 41.472 0.552 RESID 47 (L): H 7.557 7.557 7.713 -0.156 RESID 48 (K): N 119.277 119.277 117.134 2.143 RESID 48 (K): HA 4.075 4.075 4.099 -0.024 RESID 48 (K): C 176.354 176.354 177.799 -1.445 RESID 48 (K): CA 56.655 56.655 57.747 -1.092 RESID 48 (K): CB 32.410 32.410 32.642 -0.232 RESID 48 (K): H 7.662 7.662 7.429 0.233 RESID 49 (V): N 119.095 119.095 120.314 -1.219 RESID 49 (V): HA 3.972 3.972 4.049 -0.077 RESID 49 (V): C 174.195 174.195 176.603 -2.408 RESID 49 (V): CA 62.214 62.214 62.435 -0.222 RESID 49 (V): CB 32.747 32.747 32.574 0.173 RESID 49 (V): H 7.688 7.688 8.040 -0.352 RESID 50 (Y): N 123.606 123.606 121.378 2.228 RESID 50 (Y): HA 4.482 4.482 4.309 0.173 RESID 50 (Y): CA 57.855 57.855 57.814 0.041 RESID 50 (Y): CB 38.721 38.721 35.737 2.984 RESID 50 (Y): H 8.164 8.164 8.611 -0.447 N HA C CA CB H RESID 11 (K): -1.861 -0.266 -2.671 0.268 0.112 -0.020 RESID 12 (K): 0.557 -0.066 -1.654 1.468 0.372 -0.064 RESID 13 (Y): 0.781 -0.395 -2.699 0.616 -0.518 0.620 RESID 14 (D): -1.678 -0.289 -3.026 -1.337 -0.666 -0.138 RESID 15 (L): -1.045 -1.312 -1.669 -1.014 -1.490 0.291 RESID 16 (S): 0.358 -0.131 -1.551 0.996 -0.588 -0.048 RESID 17 (K): -3.003 -0.075 -0.099 -0.827 -2.460 0.319 RESID 18 (W): -0.481 -0.143 0.041 1.435 -3.469 -0.613 RESID 19 (K): 2.706 -0.140 -2.185 1.046 -0.800 1.144 RESID 20 (Y): -2.271 0.020 -2.700 0.564 -0.337 0.089 RESID 21 (A): -3.480 -0.342 -3.111 0.459 0.692 0.397 RESID 22 (E): -4.024 -0.038 -2.076 -0.936 0.618 -1.629 RESID 23 (L): 2.498 0.096 -4.875 0.094 1.450 -1.086 RESID 24 (R): -0.942 -0.320 -3.135 0.192 0.136 0.599 RESID 25 (D): -1.174 -0.087 -1.821 0.141 -0.336 -0.167 RESID 26 (T): 2.144 -0.170 -3.033 1.397 -0.879 -0.460 RESID 27 (I): 3.408 -0.192 -1.825 0.406 -0.130 0.756 RESID 28 (N): -1.116 -0.106 -1.110 0.669 0.046 -0.117 RESID 29 (T): -0.531 0.189 -2.686 0.333 2.248 0.059 RESID 30 (S): -0.891 -0.313 -0.873 0.972 0.182 0.261 RESID 31 (C): 1.603 0.084 -1.592 -1.985 -0.266 0.334 RESID 32 (D): -1.517 -0.155 -3.075 -0.928 -1.924 0.347 RESID 33 (I): 3.619 -0.336 -0.548 1.834 -0.273 -0.155 RESID 34 (E): 1.264 -0.075 -1.781 0.749 -0.295 0.149 RESID 35 (L): 3.572 -0.419 -2.528 -0.785 -0.793 -0.357 RESID 36 (L): 1.754 -0.109 -2.679 0.468 1.478 1.318 RESID 37 (A): -0.322 0.105 -1.755 0.487 -0.383 -0.777 RESID 38 (A): -0.364 -0.328 -0.510 0.487 -0.417 -0.470 RESID 39 (C): 1.444 -0.077 -3.071 0.986 -0.405 0.093 RESID 40 (R): 0.428 0.079 -2.507 0.732 -0.022 -0.187 RESID 41 (E): 0.515 0.013 -7.043 -0.678 -0.338 0.078 RESID 42 (E): 2.201 0.080 -5.255 -0.136 -0.829 0.307 RESID 43 (F): -2.152 0.064 -1.943 -0.185 -0.033 0.327 RESID 44 (H): -0.984 -0.188 -3.327 -1.346 -0.142 -0.217 RESID 45 (R): 2.444 -0.214 -1.321 0.513 0.608 0.538 RESID 46 (R): -2.067 -0.053 -2.604 -0.693 0.494 0.215 RESID 47 (L): -1.538 0.030 ----- -1.962 0.552 -0.156 RESID 48 (K): 2.143 -0.024 -1.445 -1.092 -0.232 0.233 RESID 49 (V): -1.219 -0.077 -2.408 -0.222 0.173 -0.352 RESID 50 (Y): 2.228 0.173 ----- 0.041 2.984 -0.447 DATA CS_STAT_INFO N RMS: 1.962 ppm Count: 41 Average Difference: -0.079 +/- 1.985 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 41 Average Difference: 0.140 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 2.653 ppm Count: 39 Average Difference: 2.294 +/- 1.350 ppm DATA CS_STAT_INFO CA RMS: 0.927 ppm Count: 41 Average Difference: -0.068 +/- 0.936 ppm DATA CS_STAT_INFO CB RMS: 1.097 ppm Count: 41 Average Difference: 0.152 +/- 1.100 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 41 Average Difference: -0.029 +/- 0.537 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 10 (T): N 114.351 114.351 116.032 -1.681 RESID 10 (T): HA 4.241 4.241 4.374 -0.133 RESID 10 (T): C 171.741 171.741 172.430 -0.689 RESID 10 (T): CA 62.002 62.002 62.637 -0.635 RESID 10 (T): CB 69.796 69.796 69.920 -0.124 RESID 10 (T): H 8.114 8.114 7.823 0.291 RESID 11 (K): N 124.677 124.677 125.388 -0.711 RESID 11 (K): HA 4.164 4.164 4.462 -0.298 RESID 11 (K): C 172.964 172.964 175.011 -2.047 RESID 11 (K): CA 56.122 56.122 55.707 0.415 RESID 11 (K): CB 32.819 32.819 33.911 -1.093 RESID 11 (K): H 8.436 8.436 8.468 -0.032 RESID 12 (K): N 123.337 123.337 122.882 0.455 RESID 12 (K): HA 4.093 4.093 3.966 0.127 RESID 12 (K): C 173.147 173.147 174.439 -1.292 RESID 12 (K): CA 56.327 56.327 55.093 1.234 RESID 12 (K): CB 33.223 33.223 32.841 0.382 RESID 12 (K): H 8.239 8.239 8.128 0.111 RESID 13 (Y): N 119.233 119.233 118.047 1.186 RESID 13 (Y): HA 4.401 4.401 4.706 -0.305 RESID 13 (Y): C 172.016 172.016 174.246 -2.230 RESID 13 (Y): CA 57.325 57.325 55.979 1.346 RESID 13 (Y): CB 39.864 39.864 41.093 -1.229 RESID 13 (Y): H 8.274 8.274 7.665 0.609 RESID 14 (D): N 120.486 120.486 121.721 -1.235 RESID 14 (D): HA 4.677 4.677 4.854 -0.177 RESID 14 (D): C 173.276 173.276 176.140 -2.864 RESID 14 (D): CA 52.719 52.719 53.703 -0.984 RESID 14 (D): CB 40.205 40.205 40.343 -0.137 RESID 14 (D): H 8.603 8.603 8.724 -0.121 RESID 15 (L): N 126.405 126.405 125.170 1.235 RESID 15 (L): HA 3.765 3.765 4.967 -1.202 RESID 15 (L): C 175.592 175.592 177.413 -1.821 RESID 15 (L): CA 53.255 53.255 54.200 -0.945 RESID 15 (L): CB 39.967 39.967 41.338 -1.371 RESID 15 (L): H 8.901 8.901 8.519 0.382 RESID 16 (S): N 116.540 116.540 117.655 -1.115 RESID 16 (S): HA 4.100 4.100 4.284 -0.184 RESID 16 (S): C 173.247 173.247 174.257 -1.010 RESID 16 (S): CA 61.720 61.720 60.425 1.295 RESID 16 (S): CB 62.797 62.797 63.334 -0.537 RESID 16 (S): H 8.112 8.112 8.157 -0.045 RESID 17 (K): N 118.008 118.008 117.962 0.046 RESID 17 (K): HA 4.501 4.501 4.569 -0.068 RESID 17 (K): C 175.079 175.079 175.230 -0.151 RESID 17 (K): CA 55.267 55.267 56.188 -0.921 RESID 17 (K): CB 31.977 31.977 34.252 -2.275 RESID 17 (K): H 8.521 8.521 7.911 0.610 RESID 18 (W): N 122.041 122.041 122.626 -0.585 RESID 18 (W): HA 4.578 4.578 4.854 -0.276 RESID 18 (W): C 174.862 174.862 175.346 -0.484 RESID 18 (W): CA 58.371 58.371 56.993 1.378 RESID 18 (W): CB 28.544 28.544 32.605 -4.061 RESID 18 (W): H 7.853 7.853 8.462 -0.609 RESID 19 (K): N 123.185 123.185 121.557 1.628 RESID 19 (K): HA 4.535 4.535 4.662 -0.127 RESID 19 (K): C 175.094 175.094 177.143 -2.049 RESID 19 (K): CA 55.427 55.427 54.969 0.458 RESID 19 (K): CB 33.120 33.120 33.663 -0.543 RESID 19 (K): H 9.544 9.544 8.465 1.079 RESID 20 (Y): N 124.291 124.291 125.291 -1.000 RESID 20 (Y): HA 4.025 4.025 4.050 -0.025 RESID 20 (Y): C 174.531 174.531 177.088 -2.557 RESID 20 (Y): CA 63.149 63.149 62.349 0.800 RESID 20 (Y): CB 38.153 38.153 38.421 -0.268 RESID 20 (Y): H 9.266 9.266 9.182 0.084 RESID 21 (A): N 117.781 117.781 121.591 -3.810 RESID 21 (A): HA 3.873 3.873 4.249 -0.376 RESID 21 (A): C 176.314 176.314 179.502 -3.188 RESID 21 (A): CA 55.335 55.335 54.982 0.353 RESID 21 (A): CB 18.703 18.703 17.867 0.836 RESID 21 (A): H 8.986 8.986 8.501 0.485 RESID 22 (E): N 115.218 115.218 119.315 -4.097 RESID 22 (E): HA 4.119 4.119 4.110 0.009 RESID 22 (E): C 177.380 177.380 179.493 -2.113 RESID 22 (E): CA 58.479 58.479 59.644 -1.165 RESID 22 (E): CB 29.870 29.870 29.306 0.564 RESID 22 (E): H 6.854 6.854 8.586 -1.732 RESID 23 (L): N 122.132 122.132 119.993 2.139 RESID 23 (L): HA 4.156 4.156 4.092 0.064 RESID 23 (L): C 174.830 174.830 179.354 -4.524 RESID 23 (L): CA 58.522 58.522 58.464 0.058 RESID 23 (L): CB 43.119 43.119 41.735 1.384 RESID 23 (L): H 7.909 7.909 8.803 -0.894 RESID 24 (R): N 118.051 118.051 118.323 -0.272 RESID 24 (R): HA 3.637 3.637 3.937 -0.300 RESID 24 (R): C 175.240 175.240 178.395 -3.155 RESID 24 (R): CA 58.976 58.976 58.698 0.278 RESID 24 (R): CB 29.862 29.862 29.703 0.159 RESID 24 (R): H 8.250 8.250 7.538 0.712 RESID 25 (D): N 118.179 118.179 118.718 -0.539 RESID 25 (D): HA 4.385 4.385 4.531 -0.146 RESID 25 (D): C 176.554 176.554 178.020 -1.466 RESID 25 (D): CA 57.356 57.356 56.937 0.419 RESID 25 (D): CB 40.042 40.042 40.995 -0.953 RESID 25 (D): H 8.507 8.507 8.430 0.077 RESID 26 (T): N 118.299 118.299 116.637 1.662 RESID 26 (T): HA 3.891 3.891 3.992 -0.101 RESID 26 (T): C 173.365 173.365 176.418 -3.053 RESID 26 (T): CA 67.787 67.787 66.407 1.380 RESID 26 (T): CB 68.120 68.120 69.111 -0.991 RESID 26 (T): H 7.918 7.918 8.266 -0.348 RESID 27 (I): N 122.576 122.576 118.520 4.056 RESID 27 (I): HA 3.625 3.625 3.829 -0.204 RESID 27 (I): C 174.485 174.485 176.387 -1.902 RESID 27 (I): CA 64.711 64.711 64.367 0.344 RESID 27 (I): CB 37.527 37.527 37.723 -0.196 RESID 27 (I): H 8.159 8.159 7.531 0.628 RESID 28 (N): N 115.118 115.118 116.077 -0.959 RESID 28 (N): HA 4.615 4.615 4.753 -0.138 RESID 28 (N): C 173.902 173.902 174.977 -1.075 RESID 28 (N): CA 54.460 54.460 53.722 0.738 RESID 28 (N): CB 39.230 39.230 39.381 -0.151 RESID 28 (N): H 7.713 7.713 7.702 0.011 RESID 29 (T): N 107.730 107.730 111.878 -4.148 RESID 29 (T): HA 4.600 4.600 4.462 0.138 RESID 29 (T): C 172.290 172.290 174.515 -2.225 RESID 29 (T): CA 62.595 62.595 62.584 0.011 RESID 29 (T): CB 72.291 72.291 70.055 2.236 RESID 29 (T): H 7.587 7.587 7.648 -0.061 RESID 30 (S): N 117.784 117.784 118.454 -0.670 RESID 30 (S): HA 4.296 4.296 4.647 -0.351 RESID 30 (S): C 172.473 172.473 173.620 -1.147 RESID 30 (S): CA 59.618 59.618 58.333 1.285 RESID 30 (S): CB 64.402 64.402 64.484 -0.082 RESID 30 (S): H 8.698 8.698 8.582 0.116 RESID 31 (C): N 121.196 121.196 118.121 3.075 RESID 31 (C): HA 4.787 4.787 4.802 -0.015 RESID 31 (C): C 170.861 170.861 172.416 -1.555 RESID 31 (C): CA 57.372 57.372 58.790 -1.418 RESID 31 (C): CB 28.364 28.364 29.921 -1.556 RESID 31 (C): H 8.713 8.713 8.255 0.458 RESID 32 (D): N 124.610 124.610 123.586 1.024 RESID 32 (D): HA 4.613 4.613 4.759 -0.146 RESID 32 (D): C 172.541 172.541 175.523 -2.982 RESID 32 (D): CA 53.185 53.185 54.108 -0.923 RESID 32 (D): CB 41.137 41.137 43.362 -2.225 RESID 32 (D): H 8.542 8.542 8.202 0.340 RESID 33 (I): N 125.134 125.134 121.936 3.198 RESID 33 (I): HA 3.686 3.686 4.042 -0.356 RESID 33 (I): C 175.743 175.743 175.955 -0.212 RESID 33 (I): CA 64.710 64.710 62.801 1.909 RESID 33 (I): CB 37.815 37.815 37.953 -0.138 RESID 33 (I): H 8.459 8.459 8.567 -0.108 RESID 34 (E): N 121.097 121.097 119.974 1.123 RESID 34 (E): HA 4.131 4.131 4.326 -0.195 RESID 34 (E): C 176.406 176.406 178.179 -1.773 RESID 34 (E): CA 59.333 59.333 57.529 1.804 RESID 34 (E): CB 29.675 29.675 29.989 -0.314 RESID 34 (E): H 8.177 8.177 8.163 0.014 RESID 35 (L): N 124.890 124.890 121.226 3.664 RESID 35 (L): HA 3.611 3.611 3.966 -0.355 RESID 35 (L): C 176.399 176.399 178.966 -2.567 RESID 35 (L): CA 57.068 57.068 57.998 -0.930 RESID 35 (L): CB 40.910 40.910 41.665 -0.755 RESID 35 (L): H 7.831 7.831 7.857 -0.026 RESID 36 (L): N 120.493 120.493 118.794 1.699 RESID 36 (L): HA 3.659 3.659 3.769 -0.110 RESID 36 (L): C 176.280 176.280 178.997 -2.717 RESID 36 (L): CA 58.615 58.615 58.145 0.470 RESID 36 (L): CB 42.469 42.469 40.985 1.484 RESID 36 (L): H 8.843 8.843 7.512 1.331 RESID 37 (A): N 119.956 119.956 120.648 -0.692 RESID 37 (A): HA 3.997 3.997 4.011 -0.014 RESID 37 (A): C 177.606 177.606 179.566 -1.960 RESID 37 (A): CA 55.169 55.169 54.787 0.382 RESID 37 (A): CB 17.620 17.620 17.881 -0.261 RESID 37 (A): H 7.610 7.610 8.235 -0.625 RESID 38 (A): N 121.594 121.594 121.732 -0.138 RESID 38 (A): HA 4.103 4.103 4.325 -0.222 RESID 38 (A): C 178.452 178.452 178.857 -0.405 RESID 38 (A): CA 54.855 54.855 54.395 0.459 RESID 38 (A): CB 18.060 18.060 18.535 -0.475 RESID 38 (A): H 7.665 7.665 8.344 -0.679 RESID 39 (C): N 119.263 119.263 117.921 1.342 RESID 39 (C): HA 3.731 3.731 4.321 -0.590 RESID 39 (C): C 173.860 173.860 177.051 -3.191 RESID 39 (C): CA 63.823 63.823 60.954 2.869 RESID 39 (C): CB 27.225 27.225 27.550 -0.325 RESID 39 (C): H 8.766 8.766 8.709 0.057 RESID 40 (R): N 119.658 119.658 119.516 0.142 RESID 40 (R): HA 3.898 3.898 3.934 -0.036 RESID 40 (R): C 176.108 176.108 178.494 -2.386 RESID 40 (R): CA 60.482 60.482 59.877 0.605 RESID 40 (R): CB 29.864 29.864 29.984 -0.120 RESID 40 (R): H 8.327 8.327 8.522 -0.195 RESID 41 (E): N 119.358 119.358 119.325 0.033 RESID 41 (E): HA 4.099 4.099 4.019 0.080 RESID 41 (E): C 171.786 171.786 178.636 -6.850 RESID 41 (E): CA 59.213 59.213 59.782 -0.569 RESID 41 (E): CB 29.277 29.277 29.615 -0.338 RESID 41 (E): H 7.929 7.929 7.792 0.137 RESID 42 (E): N 121.281 121.281 118.707 2.574 RESID 42 (E): HA 4.223 4.223 4.086 0.137 RESID 42 (E): C 173.408 173.408 178.832 -5.424 RESID 42 (E): CA 58.319 58.319 58.408 -0.089 RESID 42 (E): CB 28.215 28.215 29.273 -1.058 RESID 42 (E): H 7.945 7.945 7.591 0.354 RESID 43 (F): N 119.271 119.271 121.532 -2.261 RESID 43 (F): HA 4.077 4.077 4.069 0.008 RESID 43 (F): C 175.299 175.299 177.107 -1.808 RESID 43 (F): CA 61.549 61.549 61.501 0.048 RESID 43 (F): CB 39.134 39.134 39.169 -0.035 RESID 43 (F): H 8.624 8.624 8.280 0.344 RESID 44 (H): N 116.374 116.374 118.327 -1.953 RESID 44 (H): HA 4.266 4.266 4.390 -0.124 RESID 44 (H): C 174.771 174.771 178.139 -3.368 RESID 44 (H): CA 59.343 59.343 59.206 0.137 RESID 44 (H): CB 29.488 29.488 30.133 -0.645 RESID 44 (H): H 7.976 7.976 7.867 0.109 RESID 45 (R): N 120.170 120.170 119.282 0.888 RESID 45 (R): HA 3.946 3.946 3.958 -0.012 RESID 45 (R): C 176.310 176.310 178.344 -2.034 RESID 45 (R): CA 59.206 59.206 59.310 -0.104 RESID 45 (R): CB 30.388 30.388 29.758 0.630 RESID 45 (R): H 8.166 8.166 7.600 0.566 RESID 46 (R): N 116.229 116.229 117.573 -1.344 RESID 46 (R): HA 4.065 4.065 3.978 0.087 RESID 46 (R): C 176.046 176.046 177.665 -1.619 RESID 46 (R): CA 57.691 57.691 58.110 -0.419 RESID 46 (R): CB 30.248 30.248 29.414 0.834 RESID 46 (R): H 7.764 7.764 7.459 0.305 RESID 47 (L): N 119.010 119.010 116.135 2.875 RESID 47 (L): HA 4.135 4.135 4.290 -0.155 RESID 47 (L): CA 55.957 55.957 56.158 -0.201 RESID 47 (L): CB 42.024 42.024 41.724 0.300 RESID 47 (L): H 7.557 7.557 7.631 -0.074 RESID 48 (K): N 119.277 119.277 119.109 0.168 RESID 48 (K): HA 4.075 4.075 4.261 -0.186 RESID 48 (K): C 176.354 176.354 177.264 -0.910 RESID 48 (K): CA 56.655 56.655 57.005 -0.350 RESID 48 (K): CB 32.410 32.410 32.998 -0.588 RESID 48 (K): H 7.662 7.662 7.646 0.016 RESID 49 (V): N 119.095 119.095 122.282 -3.187 RESID 49 (V): HA 3.972 3.972 3.427 0.545 RESID 49 (V): C 174.195 174.195 176.662 -2.467 RESID 49 (V): CA 62.214 62.214 63.329 -1.115 RESID 49 (V): CB 32.747 32.747 31.291 1.456 RESID 49 (V): H 7.688 7.688 7.545 0.143 RESID 50 (Y): N 123.606 123.606 125.092 -1.486 RESID 50 (Y): HA 4.482 4.482 4.473 0.009 RESID 50 (Y): CA 57.855 57.855 56.944 0.911 RESID 50 (Y): CB 38.721 38.721 35.714 3.007 RESID 50 (Y): H 8.164 8.164 7.726 0.438 N HA C CA CB H RESID 11 (K): -0.711 -0.298 -2.047 0.415 -1.093 -0.032 RESID 12 (K): 0.455 0.127 -1.292 1.234 0.382 0.111 RESID 13 (Y): 1.186 -0.305 -2.230 1.346 -1.229 0.609 RESID 14 (D): -1.235 -0.177 -2.864 -0.984 -0.137 -0.121 RESID 15 (L): 1.235 -1.202 -1.821 -0.945 -1.371 0.382 RESID 16 (S): -1.115 -0.184 -1.010 1.295 -0.537 -0.045 RESID 17 (K): 0.046 -0.068 -0.151 -0.921 -2.275 0.610 RESID 18 (W): -0.585 -0.276 -0.484 1.378 -4.061 -0.609 RESID 19 (K): 1.628 -0.127 -2.049 0.458 -0.543 1.079 RESID 20 (Y): -1.000 -0.025 -2.557 0.800 -0.268 0.084 RESID 21 (A): -3.810 -0.376 -3.188 0.353 0.836 0.485 RESID 22 (E): -4.097 0.009 -2.113 -1.165 0.564 -1.732 RESID 23 (L): 2.139 0.064 -4.524 0.058 1.384 -0.894 RESID 24 (R): -0.272 -0.300 -3.155 0.278 0.159 0.712 RESID 25 (D): -0.539 -0.146 -1.466 0.419 -0.953 0.077 RESID 26 (T): 1.662 -0.101 -3.053 1.380 -0.991 -0.348 RESID 27 (I): 4.056 -0.204 -1.902 0.344 -0.196 0.628 RESID 28 (N): -0.959 -0.138 -1.075 0.738 -0.151 0.011 RESID 29 (T): -4.148 0.138 -2.225 0.011 2.236 -0.061 RESID 30 (S): -0.670 -0.351 -1.147 1.285 -0.082 0.116 RESID 31 (C): 3.075 -0.015 -1.555 -1.418 -1.556 0.458 RESID 32 (D): 1.024 -0.146 -2.982 -0.923 -2.225 0.340 RESID 33 (I): 3.198 -0.356 -0.212 1.909 -0.138 -0.108 RESID 34 (E): 1.123 -0.195 -1.773 1.804 -0.314 0.014 RESID 35 (L): 3.664 -0.355 -2.567 -0.930 -0.755 -0.026 RESID 36 (L): 1.699 -0.110 -2.717 0.470 1.484 1.331 RESID 37 (A): -0.692 -0.014 -1.960 0.382 -0.261 -0.625 RESID 38 (A): -0.138 -0.222 -0.405 0.459 -0.475 -0.679 RESID 39 (C): 1.342 -0.590 -3.191 2.869 -0.325 0.057 RESID 40 (R): 0.142 -0.036 -2.386 0.605 -0.120 -0.195 RESID 41 (E): 0.033 0.080 -6.850 -0.569 -0.338 0.137 RESID 42 (E): 2.574 0.137 -5.424 -0.089 -1.058 0.354 RESID 43 (F): -2.261 0.008 -1.808 0.048 -0.035 0.344 RESID 44 (H): -1.953 -0.124 -3.368 0.137 -0.645 0.109 RESID 45 (R): 0.888 -0.012 -2.034 -0.104 0.630 0.566 RESID 46 (R): -1.344 0.087 -1.619 -0.419 0.834 0.305 RESID 47 (L): 2.875 -0.155 ----- -0.201 0.300 -0.074 RESID 48 (K): 0.168 -0.186 -0.910 -0.350 -0.588 0.016 RESID 49 (V): -3.187 0.545 -2.467 -1.115 1.456 0.143 RESID 50 (Y): -1.486 0.009 ----- 0.911 3.007 0.438 DATA CS_STAT_INFO N RMS: 2.016 ppm Count: 41 Average Difference: -0.057 +/- 2.041 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 41 Average Difference: 0.140 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 2.559 ppm Count: 39 Average Difference: 2.186 +/- 1.347 ppm DATA CS_STAT_INFO CA RMS: 0.983 ppm Count: 41 Average Difference: -0.259 +/- 0.960 ppm DATA CS_STAT_INFO CB RMS: 1.230 ppm Count: 41 Average Difference: 0.233 +/- 1.223 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 41 Average Difference: -0.104 +/- 0.527 ppm