For BMRB entry 19568: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.734 113.734 115.322 -1.588 RESID 2 (T): HA 4.076 4.076 4.308 -0.232 RESID 2 (T): C 174.729 174.729 175.559 -0.830 RESID 2 (T): CA 63.234 63.234 63.766 -0.532 RESID 2 (T): CB 69.247 69.247 68.555 0.692 RESID 2 (T): H 8.100 8.100 8.129 -0.029 RESID 3 (Y): N 119.785 119.785 120.148 -0.363 RESID 3 (Y): HA 4.239 4.239 4.196 0.043 RESID 3 (Y): C 175.468 175.468 177.574 -2.106 RESID 3 (Y): CA 59.361 59.361 60.253 -0.892 RESID 3 (Y): CB 38.536 38.536 37.448 1.088 RESID 3 (Y): H 7.911 7.911 7.966 -0.055 RESID 4 (F): N 117.223 117.223 120.018 -2.795 RESID 4 (F): HA 4.440 4.440 4.051 0.389 RESID 4 (F): C 174.872 174.872 177.377 -2.505 RESID 4 (F): CA 58.593 58.593 61.570 -2.977 RESID 4 (F): CB 39.220 39.220 38.982 0.238 RESID 4 (F): H 7.634 7.634 7.860 -0.226 RESID 5 (Y): N 118.715 118.715 119.246 -0.531 RESID 5 (Y): HA 4.539 4.539 4.444 0.095 RESID 5 (Y): C 176.539 176.539 177.772 -1.233 RESID 5 (Y): CA 58.768 58.768 61.564 -2.796 RESID 5 (Y): CB 38.267 38.267 38.564 -0.297 RESID 5 (Y): H 7.877 7.877 8.156 -0.279 RESID 6 (V): N 118.275 118.275 117.546 0.729 RESID 6 (V): HA 3.934 3.934 3.813 0.121 RESID 6 (V): C 176.487 176.487 177.665 -1.178 RESID 6 (V): CA 64.462 64.462 65.647 -1.185 RESID 6 (V): CB 31.983 31.983 31.794 0.189 RESID 6 (V): H 7.930 7.930 7.539 0.391 RESID 7 (T): N 111.175 111.175 113.593 -2.418 RESID 7 (T): HA 4.212 4.212 4.297 -0.085 RESID 7 (T): C 175.536 175.536 175.513 0.023 RESID 7 (T): CA 64.289 64.289 65.384 -1.095 RESID 7 (T): CB 68.479 68.479 68.531 -0.052 RESID 7 (T): H 7.814 7.814 7.976 -0.162 RESID 8 (D): N 121.151 121.151 122.383 -1.232 RESID 8 (D): HA 4.446 4.446 4.313 0.133 RESID 8 (D): CA 56.017 56.017 56.557 -0.540 RESID 8 (D): CB 40.695 40.695 40.268 0.427 RESID 8 (D): H 8.006 8.006 7.658 0.348 RESID 9 (Y): N 117.806 117.806 119.141 -1.335 RESID 9 (Y): HA 4.341 4.341 4.353 -0.012 RESID 9 (Y): C 176.025 176.025 175.878 0.147 RESID 9 (Y): CA 59.525 59.525 59.975 -0.450 RESID 9 (Y): CB 39.333 39.333 38.784 0.549 RESID 9 (Y): H 7.726 7.726 7.511 0.215 RESID 10 (L): N 116.985 116.985 118.917 -1.932 RESID 10 (L): HA 4.277 4.277 4.433 -0.156 RESID 10 (L): C 175.391 175.391 175.392 -0.001 RESID 10 (L): CA 54.693 54.693 54.171 0.522 RESID 10 (L): CB 43.009 43.009 42.715 0.294 RESID 10 (L): H 7.514 7.514 7.159 0.355 RESID 11 (D): N 120.049 120.049 121.428 -1.379 RESID 11 (D): HA 4.516 4.516 4.722 -0.206 RESID 11 (D): CA 53.877 53.877 53.678 0.199 RESID 11 (D): CB 40.610 40.610 43.258 -2.647 RESID 11 (D): H 7.978 7.978 7.321 0.657 RESID 12 (V): N 118.837 118.837 121.224 -2.387 RESID 12 (V): CA 59.819 59.819 57.842 1.977 RESID 12 (V): H 7.780 7.780 8.076 -0.296 RESID 13 (P): HA 4.080 4.080 4.454 -0.374 RESID 13 (P): CA 63.373 63.373 62.702 0.672 RESID 13 (P): CB 31.965 31.965 32.653 -0.688 RESID 14 (S): N 117.102 117.102 115.761 1.341 RESID 14 (S): HA 4.080 4.080 4.039 0.041 RESID 14 (S): CA 61.149 61.149 60.681 0.468 RESID 14 (S): H 8.631 8.631 8.670 -0.039 RESID 15 (N): N 118.240 118.240 119.842 -1.602 RESID 15 (N): HA 4.504 4.504 4.450 0.054 RESID 15 (N): C 176.447 176.447 177.366 -0.919 RESID 15 (N): CA 55.409 55.409 55.791 -0.382 RESID 15 (N): CB 37.458 37.458 37.626 -0.168 RESID 15 (N): H 8.500 8.500 8.415 0.085 RESID 16 (I): N 118.674 118.674 119.207 -0.533 RESID 16 (I): HA 3.985 3.985 3.957 0.028 RESID 16 (I): C 176.784 176.784 177.068 -0.284 RESID 16 (I): CA 62.338 62.338 63.098 -0.760 RESID 16 (I): CB 37.645 37.645 37.044 0.601 RESID 16 (I): H 7.499 7.499 8.291 -0.792 RESID 17 (A): N 123.146 123.146 122.910 0.236 RESID 17 (A): HA 3.906 3.906 4.100 -0.194 RESID 17 (A): C 178.295 178.295 179.514 -1.219 RESID 17 (A): CA 55.267 55.267 55.042 0.225 RESID 17 (A): CB 18.538 18.538 18.450 0.088 RESID 17 (A): H 8.154 8.154 8.067 0.087 RESID 18 (K): N 113.996 113.996 118.883 -4.887 RESID 18 (K): HA 3.949 3.949 4.273 -0.324 RESID 18 (K): C 177.195 177.195 178.021 -0.826 RESID 18 (K): CA 59.407 59.407 57.835 1.572 RESID 18 (K): CB 32.787 32.787 32.615 0.171 RESID 18 (K): H 7.867 7.867 7.543 0.324 RESID 19 (I): N 115.051 115.051 119.441 -4.390 RESID 19 (I): HA 4.050 4.050 3.815 0.235 RESID 19 (I): C 175.727 175.727 177.178 -1.451 RESID 19 (I): CA 62.912 62.912 64.168 -1.256 RESID 19 (I): CB 38.712 38.712 38.163 0.549 RESID 19 (I): H 7.395 7.395 7.704 -0.309 RESID 20 (I): N 113.857 113.857 119.857 -6.000 RESID 20 (I): CA 62.423 62.423 63.530 -1.107 RESID 20 (I): CB 38.872 38.872 38.354 0.518 RESID 20 (I): H 7.468 7.468 7.562 -0.094 RESID 21 (I): HA 3.863 3.863 4.090 -0.227 RESID 21 (I): C 176.210 176.210 177.565 -1.355 RESID 21 (I): CA 64.096 64.096 63.047 1.049 RESID 22 (G): N 106.975 106.975 109.448 -2.473 RESID 22 (G): CA 48.239 48.239 48.413 -0.174 RESID 22 (G): H 8.473 8.473 8.098 0.375 RESID 23 (P): C 177.086 177.086 178.065 -0.979 RESID 23 (P): CA 65.877 65.877 65.301 0.576 RESID 23 (P): CB 32.062 32.062 31.290 0.772 RESID 24 (L): N 115.805 115.805 118.327 -2.522 RESID 24 (L): HA 4.087 4.087 4.138 -0.051 RESID 24 (L): C 178.191 178.191 178.631 -0.440 RESID 24 (L): CA 58.482 58.482 57.370 1.112 RESID 24 (L): CB 41.967 41.967 42.173 -0.207 RESID 24 (L): H 7.855 7.855 7.870 -0.015 RESID 25 (I): N 118.715 118.715 120.822 -2.107 RESID 25 (I): HA 3.723 3.723 3.660 0.063 RESID 25 (I): C 177.615 177.615 178.359 -0.744 RESID 25 (I): CA 65.390 65.390 65.612 -0.222 RESID 25 (I): CB 37.068 37.068 37.905 -0.837 RESID 25 (I): H 8.373 8.373 8.128 0.245 RESID 26 (F): N 118.782 118.782 118.038 0.744 RESID 26 (F): HA 3.982 3.982 4.255 -0.273 RESID 26 (F): CA 62.503 62.503 61.320 1.183 RESID 26 (F): CB 39.069 39.069 38.061 1.008 RESID 26 (F): H 8.191 8.191 7.908 0.283 RESID 27 (V): N 118.263 118.263 119.691 -1.428 RESID 27 (V): HA 3.462 3.462 3.568 -0.106 RESID 27 (V): C 178.431 178.431 177.816 0.615 RESID 27 (V): CA 67.240 67.240 66.039 1.201 RESID 27 (V): CB 31.106 31.106 31.587 -0.481 RESID 27 (V): H 8.530 8.530 7.761 0.769 RESID 28 (F): N 122.020 122.020 121.364 0.656 RESID 28 (F): HA 4.165 4.165 4.280 -0.115 RESID 28 (F): C 176.323 176.323 177.089 -0.766 RESID 28 (F): CA 61.738 61.738 62.260 -0.522 RESID 28 (F): CB 39.182 39.182 39.536 -0.354 RESID 28 (F): H 8.572 8.572 8.552 0.020 RESID 29 (L): N 118.508 118.508 119.859 -1.351 RESID 29 (L): HA 3.712 3.712 3.965 -0.253 RESID 29 (L): C 178.103 178.103 179.073 -0.970 RESID 29 (L): CA 58.171 58.171 57.976 0.195 RESID 29 (L): CB 41.995 41.995 41.755 0.240 RESID 29 (L): H 8.631 8.631 7.943 0.688 RESID 30 (F): N 117.713 117.713 118.973 -1.260 RESID 30 (F): HA 3.859 3.859 4.172 -0.313 RESID 30 (F): CA 61.654 61.654 60.219 1.435 RESID 30 (F): CB 38.855 38.855 38.431 0.424 RESID 30 (F): H 8.701 8.701 7.944 0.757 RESID 31 (S): N 115.131 115.131 115.733 -0.602 RESID 31 (S): HA 3.933 3.933 4.139 -0.206 RESID 31 (S): C 175.646 175.646 176.701 -1.055 RESID 31 (S): CA 63.631 63.631 61.868 1.763 RESID 31 (S): CB 62.767 62.767 63.035 -0.268 RESID 31 (S): H 8.137 8.137 8.079 0.058 RESID 32 (V): N 120.892 120.892 122.089 -1.197 RESID 32 (V): HA 3.461 3.461 3.561 -0.100 RESID 32 (V): C 178.552 178.552 177.407 1.145 RESID 32 (V): CA 66.397 66.397 66.297 0.100 RESID 32 (V): CB 31.352 31.352 31.365 -0.013 RESID 32 (V): H 7.820 7.820 7.832 -0.012 RESID 33 (V): N 121.892 121.892 120.501 1.391 RESID 33 (V): HA 3.403 3.403 3.762 -0.359 RESID 33 (V): C 177.129 177.129 178.448 -1.319 RESID 33 (V): CA 67.702 67.702 65.356 2.346 RESID 33 (V): CB 31.405 31.405 31.371 0.034 RESID 33 (V): H 8.061 8.061 7.356 0.705 RESID 34 (I): N 117.742 117.742 119.079 -1.337 RESID 34 (I): HA 3.566 3.566 3.772 -0.206 RESID 34 (I): C 178.041 178.041 178.263 -0.222 RESID 34 (I): CA 64.340 64.340 64.827 -0.487 RESID 34 (I): CB 36.429 36.429 36.924 -0.495 RESID 34 (I): H 8.285 8.285 7.802 0.483 RESID 35 (G): N 107.221 107.221 108.728 -1.507 RESID 35 (G): C 174.842 174.842 176.104 -1.262 RESID 35 (G): CA 47.696 47.696 47.123 0.573 RESID 35 (G): H 8.676 8.676 7.815 0.861 RESID 36 (S): N 117.895 117.895 117.704 0.191 RESID 36 (S): HA 4.080 4.080 4.294 -0.214 RESID 36 (S): C 175.749 175.749 176.889 -1.140 RESID 36 (S): CA 63.895 63.895 61.538 2.357 RESID 36 (S): CB 63.038 63.038 63.056 -0.018 RESID 36 (S): H 8.185 8.185 7.771 0.414 RESID 37 (I): N 122.412 122.412 122.735 -0.323 RESID 37 (I): HA 3.650 3.650 4.015 -0.365 RESID 37 (I): C 177.436 177.436 178.104 -0.668 RESID 37 (I): CA 66.079 66.079 63.047 3.032 RESID 37 (I): CB 37.947 37.947 37.063 0.884 RESID 37 (I): H 7.971 7.971 8.072 -0.101 RESID 38 (Y): N 119.517 119.517 120.368 -0.851 RESID 38 (Y): HA 4.167 4.167 4.141 0.026 RESID 38 (Y): C 176.818 176.818 178.642 -1.824 RESID 38 (Y): CA 62.452 62.452 62.066 0.386 RESID 38 (Y): CB 38.266 38.266 37.948 0.318 RESID 38 (Y): H 8.450 8.450 7.874 0.576 RESID 39 (L): N 117.459 117.459 120.453 -2.994 RESID 39 (L): HA 3.697 3.697 3.863 -0.166 RESID 39 (L): C 178.873 178.873 178.952 -0.079 RESID 39 (L): CA 57.930 57.930 58.086 -0.156 RESID 39 (L): CB 42.161 42.161 41.737 0.424 RESID 39 (L): H 8.369 8.369 7.799 0.570 RESID 40 (F): N 118.068 118.068 117.302 0.766 RESID 40 (F): C 177.002 177.002 177.840 -0.838 RESID 40 (F): CA 61.209 61.209 61.174 0.035 RESID 40 (F): CB 35.567 35.567 38.621 -3.054 RESID 40 (F): H 8.317 8.317 7.957 0.360 RESID 41 (L): N 117.738 117.738 120.016 -2.278 RESID 41 (L): HA 3.981 3.981 4.087 -0.106 RESID 41 (L): C 177.917 177.917 177.516 0.401 RESID 41 (L): CA 56.741 56.741 56.385 0.356 RESID 41 (L): CB 42.355 42.355 41.663 0.691 RESID 41 (L): H 8.309 8.309 7.969 0.340 RESID 42 (R): N 118.199 118.199 117.599 0.600 RESID 42 (R): HA 4.011 4.011 4.324 -0.313 RESID 42 (R): CA 57.096 57.096 56.000 1.096 RESID 42 (R): CB 29.875 29.875 30.473 -0.598 RESID 42 (R): H 7.957 7.957 7.635 0.322 RESID 43 (K): N 119.027 119.027 118.549 0.478 RESID 43 (K): HA 4.174 4.174 4.181 -0.007 RESID 43 (K): C 176.558 176.558 175.531 1.027 RESID 43 (K): CA 56.430 56.430 57.079 -0.649 RESID 43 (K): CB 32.576 32.576 32.476 0.100 RESID 43 (K): H 7.799 7.799 7.476 0.323 RESID 44 (R): N 120.558 120.558 119.103 1.455 RESID 44 (R): HA 4.172 4.172 4.538 -0.366 RESID 44 (R): C 175.813 175.813 175.356 0.457 RESID 44 (R): CA 56.216 56.216 54.964 1.252 RESID 44 (R): CB 30.658 30.658 31.163 -0.504 RESID 44 (R): H 7.727 7.727 7.640 0.087 RESID 45 (Q): N 122.179 122.179 122.900 -0.721 RESID 45 (Q): C 173.795 173.795 175.215 -1.420 RESID 45 (Q): CA 53.615 53.615 53.406 0.209 RESID 45 (Q): CB 29.002 29.002 27.940 1.062 RESID 45 (Q): H 8.141 8.141 8.416 -0.275 RESID 46 (P): HA 4.382 4.382 4.511 -0.129 RESID 46 (P): C 176.477 176.477 176.169 0.308 RESID 46 (P): CA 63.247 63.247 62.880 0.367 RESID 46 (P): CB 32.072 32.072 30.625 1.447 RESID 47 (D): N 120.424 120.424 125.177 -4.753 RESID 47 (D): HA 4.586 4.586 4.547 0.039 RESID 47 (D): C 176.316 176.316 176.905 -0.589 RESID 47 (D): CA 54.356 54.356 54.568 -0.212 RESID 47 (D): CB 41.547 41.547 39.238 2.309 RESID 47 (D): H 8.333 8.333 8.307 0.026 RESID 48 (G): N 108.892 108.892 108.584 0.308 RESID 48 (G): C 171.778 171.778 172.471 -0.693 RESID 48 (G): CA 44.630 44.630 44.184 0.446 RESID 48 (G): H 8.063 8.063 7.903 0.160 RESID 49 (P): HA 4.371 4.371 4.249 0.122 RESID 49 (P): C 177.077 177.077 176.045 1.032 RESID 49 (P): CA 63.235 63.235 63.721 -0.486 RESID 49 (P): CB 32.148 32.148 31.184 0.964 RESID 50 (L): N 121.757 121.757 122.409 -0.652 RESID 50 (L): HA 4.245 4.245 3.921 0.324 RESID 50 (L): C 177.320 177.320 177.213 0.107 RESID 50 (L): CA 55.264 55.264 55.544 -0.280 RESID 50 (L): CB 42.248 42.248 42.158 0.090 RESID 50 (L): H 8.263 8.263 7.986 0.277 RESID 51 (E): N 121.007 121.007 120.086 0.921 RESID 51 (E): CA 56.531 56.531 56.225 0.306 RESID 51 (E): CB 30.370 30.370 30.153 0.217 RESID 51 (E): H 8.166 8.166 8.206 -0.040 N HA C CA CB H RESID 3 (Y): -0.363 0.043 -2.106 -0.892 1.088 -0.055 RESID 4 (F): -2.795 0.389 -2.505 -2.977 0.238 -0.226 RESID 5 (Y): -0.531 0.095 -1.233 -2.796 -0.297 -0.279 RESID 6 (V): 0.729 0.121 -1.178 -1.185 0.189 0.391 RESID 7 (T): -2.418 -0.085 0.023 -1.095 -0.052 -0.162 RESID 8 (D): -1.232 0.133 ----- -0.540 0.427 0.348 RESID 9 (Y): -1.335 -0.012 0.147 -0.450 0.549 0.215 RESID 10 (L): -1.932 -0.156 -0.001 0.522 0.294 0.355 RESID 11 (D): -1.379 -0.206 ----- 0.199 -2.647 0.657 RESID 12 (V): -2.387 ----- ----- 1.977 ----- -0.296 RESID 13 (P): ----- -0.374 ----- 0.672 -0.688 ----- RESID 14 (S): 1.341 0.041 ----- 0.468 ----- -0.039 RESID 15 (N): -1.602 0.054 -0.919 -0.382 -0.168 0.085 RESID 16 (I): -0.533 0.028 -0.284 -0.760 0.601 -0.792 RESID 17 (A): 0.236 -0.194 -1.219 0.225 0.088 0.087 RESID 18 (K): -4.887 -0.324 -0.826 1.572 0.171 0.324 RESID 19 (I): -4.390 0.235 -1.451 -1.256 0.549 -0.309 RESID 20 (I): -6.000 ----- ----- -1.107 0.518 -0.094 RESID 21 (I): ----- -0.227 -1.355 1.049 ----- ----- RESID 22 (G): -2.473 ----- ----- -0.174 ----- 0.375 RESID 23 (P): ----- ----- -0.979 0.576 0.772 ----- RESID 24 (L): -2.522 -0.051 -0.440 1.112 -0.207 -0.015 RESID 25 (I): -2.107 0.063 -0.744 -0.222 -0.837 0.245 RESID 26 (F): 0.744 -0.273 ----- 1.183 1.008 0.283 RESID 27 (V): -1.428 -0.106 0.615 1.201 -0.481 0.769 RESID 28 (F): 0.656 -0.115 -0.766 -0.522 -0.354 0.020 RESID 29 (L): -1.351 -0.253 -0.970 0.195 0.240 0.688 RESID 30 (F): -1.260 -0.313 ----- 1.435 0.424 0.757 RESID 31 (S): -0.602 -0.206 -1.055 1.763 -0.268 0.058 RESID 32 (V): -1.197 -0.100 1.145 0.100 -0.013 -0.012 RESID 33 (V): 1.391 -0.359 -1.319 2.346 0.034 0.705 RESID 34 (I): -1.337 -0.206 -0.222 -0.487 -0.495 0.483 RESID 35 (G): -1.507 ----- -1.262 0.573 ----- 0.861 RESID 36 (S): 0.191 -0.214 -1.140 2.357 -0.018 0.414 RESID 37 (I): -0.323 -0.365 -0.668 3.032 0.884 -0.101 RESID 38 (Y): -0.851 0.026 -1.824 0.386 0.318 0.576 RESID 39 (L): -2.994 -0.166 -0.079 -0.156 0.424 0.570 RESID 40 (F): 0.766 ----- -0.838 0.035 -3.054 0.360 RESID 41 (L): -2.278 -0.106 0.401 0.356 0.691 0.340 RESID 42 (R): 0.600 -0.313 ----- 1.096 -0.598 0.322 RESID 43 (K): 0.478 -0.007 1.027 -0.649 0.100 0.323 RESID 44 (R): 1.455 -0.366 0.457 1.252 -0.504 0.087 RESID 45 (Q): -0.721 ----- -1.420 0.209 1.062 -0.275 RESID 46 (P): ----- -0.129 0.308 0.367 1.447 ----- RESID 47 (D): -4.753 0.039 -0.589 -0.212 2.309 0.026 RESID 48 (G): 0.308 ----- -0.693 0.446 ----- 0.160 RESID 49 (P): ----- 0.122 1.032 -0.486 0.964 ----- RESID 50 (L): -0.652 0.324 0.107 -0.280 0.090 0.277 RESID 51 (E): 0.921 ----- ----- 0.306 0.217 -0.040 DATA CS_STAT_INFO N RMS: 2.052 ppm Count: 45 Average Difference: 1.154 +/- 1.717 ppm DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 42 Average Difference: 0.089 +/- 0.189 ppm DATA CS_STAT_INFO C RMS: 1.038 ppm Count: 39 Average Difference: 0.606 +/- 0.853 ppm DATA CS_STAT_INFO CA RMS: 1.166 ppm Count: 50 Average Difference: -0.197 +/- 1.161 ppm DATA CS_STAT_INFO CB RMS: 0.894 ppm Count: 44 Average Difference: -0.130 +/- 0.895 ppm DATA CS_STAT_INFO HN RMS: 0.390 ppm Count: 45 Average Difference: -0.188 +/- 0.346 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.734 113.734 113.212 0.522 RESID 2 (T): HA 4.076 4.076 4.342 -0.266 RESID 2 (T): C 174.729 174.729 174.992 -0.263 RESID 2 (T): CA 63.234 63.234 61.888 1.346 RESID 2 (T): CB 69.247 69.247 69.218 0.029 RESID 2 (T): H 8.100 8.100 7.816 0.284 RESID 3 (Y): N 119.785 119.785 118.957 0.828 RESID 3 (Y): HA 4.239 4.239 4.763 -0.524 RESID 3 (Y): C 175.468 175.468 177.110 -1.642 RESID 3 (Y): CA 59.361 59.361 56.667 2.693 RESID 3 (Y): CB 38.536 38.536 37.158 1.378 RESID 3 (Y): H 7.911 7.911 7.194 0.717 RESID 4 (F): N 117.223 117.223 120.646 -3.423 RESID 4 (F): HA 4.440 4.440 4.161 0.279 RESID 4 (F): C 174.872 174.872 176.979 -2.107 RESID 4 (F): CA 58.593 58.593 61.136 -2.543 RESID 4 (F): CB 39.220 39.220 38.577 0.643 RESID 4 (F): H 7.634 7.634 7.920 -0.286 RESID 5 (Y): N 118.715 118.715 117.456 1.259 RESID 5 (Y): HA 4.539 4.539 4.365 0.174 RESID 5 (Y): C 176.539 176.539 176.808 -0.269 RESID 5 (Y): CA 58.768 58.768 61.138 -2.370 RESID 5 (Y): CB 38.267 38.267 39.098 -0.831 RESID 5 (Y): H 7.877 7.877 8.020 -0.143 RESID 6 (V): N 118.275 118.275 118.763 -0.488 RESID 6 (V): HA 3.934 3.934 3.968 -0.034 RESID 6 (V): C 176.487 176.487 177.307 -0.820 RESID 6 (V): CA 64.462 64.462 65.067 -0.605 RESID 6 (V): CB 31.983 31.983 31.488 0.495 RESID 6 (V): H 7.930 7.930 8.240 -0.310 RESID 7 (T): N 111.175 111.175 115.512 -4.337 RESID 7 (T): HA 4.212 4.212 4.416 -0.204 RESID 7 (T): C 175.536 175.536 175.810 -0.274 RESID 7 (T): CA 64.289 64.289 65.469 -1.181 RESID 7 (T): CB 68.479 68.479 69.256 -0.777 RESID 7 (T): H 7.814 7.814 8.469 -0.655 RESID 8 (D): N 121.151 121.151 122.728 -1.577 RESID 8 (D): HA 4.446 4.446 4.286 0.160 RESID 8 (D): CA 56.017 56.017 55.957 0.060 RESID 8 (D): CB 40.695 40.695 40.363 0.332 RESID 8 (D): H 8.006 8.006 7.776 0.230 RESID 9 (Y): N 117.806 117.806 121.160 -3.354 RESID 9 (Y): HA 4.341 4.341 4.088 0.253 RESID 9 (Y): C 176.025 176.025 176.013 0.012 RESID 9 (Y): CA 59.525 59.525 60.676 -1.151 RESID 9 (Y): CB 39.333 39.333 38.368 0.965 RESID 9 (Y): H 7.726 7.726 7.574 0.152 RESID 10 (L): N 116.985 116.985 117.549 -0.564 RESID 10 (L): HA 4.277 4.277 4.191 0.086 RESID 10 (L): C 175.391 175.391 175.320 0.071 RESID 10 (L): CA 54.693 54.693 54.311 0.382 RESID 10 (L): CB 43.009 43.009 43.350 -0.341 RESID 10 (L): H 7.514 7.514 7.271 0.243 RESID 11 (D): N 120.049 120.049 121.032 -0.983 RESID 11 (D): HA 4.516 4.516 4.773 -0.257 RESID 11 (D): CA 53.877 53.877 53.154 0.723 RESID 11 (D): CB 40.610 40.610 43.960 -3.350 RESID 11 (D): H 7.978 7.978 7.877 0.101 RESID 12 (V): N 118.837 118.837 120.433 -1.596 RESID 12 (V): CA 59.819 59.819 58.254 1.565 RESID 12 (V): H 7.780 7.780 7.975 -0.195 RESID 13 (P): HA 4.080 4.080 4.627 -0.547 RESID 13 (P): CA 63.373 63.373 62.473 0.900 RESID 13 (P): CB 31.965 31.965 33.122 -1.157 RESID 14 (S): N 117.102 117.102 117.485 -0.383 RESID 14 (S): HA 4.080 4.080 4.010 0.070 RESID 14 (S): CA 61.149 61.149 60.778 0.371 RESID 14 (S): H 8.631 8.631 8.947 -0.316 RESID 15 (N): N 118.240 118.240 119.206 -0.966 RESID 15 (N): HA 4.504 4.504 4.452 0.052 RESID 15 (N): C 176.447 176.447 177.356 -0.909 RESID 15 (N): CA 55.409 55.409 56.228 -0.819 RESID 15 (N): CB 37.458 37.458 38.255 -0.797 RESID 15 (N): H 8.500 8.500 8.327 0.173 RESID 16 (I): N 118.674 118.674 119.531 -0.857 RESID 16 (I): HA 3.985 3.985 3.857 0.128 RESID 16 (I): C 176.784 176.784 176.803 -0.019 RESID 16 (I): CA 62.338 62.338 64.069 -1.731 RESID 16 (I): CB 37.645 37.645 37.914 -0.269 RESID 16 (I): H 7.499 7.499 8.525 -1.026 RESID 17 (A): N 123.146 123.146 122.277 0.869 RESID 17 (A): HA 3.906 3.906 4.128 -0.222 RESID 17 (A): C 178.295 178.295 178.982 -0.687 RESID 17 (A): CA 55.267 55.267 54.931 0.335 RESID 17 (A): CB 18.538 18.538 18.370 0.168 RESID 17 (A): H 8.154 8.154 7.947 0.206 RESID 18 (K): N 113.996 113.996 119.002 -5.006 RESID 18 (K): HA 3.949 3.949 4.258 -0.309 RESID 18 (K): C 177.195 177.195 178.774 -1.579 RESID 18 (K): CA 59.407 59.407 58.556 0.852 RESID 18 (K): CB 32.787 32.787 32.904 -0.117 RESID 18 (K): H 7.867 7.867 7.585 0.282 RESID 19 (I): N 115.051 115.051 120.678 -5.627 RESID 19 (I): HA 4.050 4.050 3.907 0.143 RESID 19 (I): C 175.727 175.727 177.171 -1.444 RESID 19 (I): CA 62.912 62.912 64.123 -1.211 RESID 19 (I): CB 38.712 38.712 38.431 0.281 RESID 19 (I): H 7.395 7.395 7.976 -0.581 RESID 20 (I): N 113.857 113.857 119.309 -5.452 RESID 20 (I): CA 62.423 62.423 63.459 -1.036 RESID 20 (I): CB 38.872 38.872 38.548 0.324 RESID 20 (I): H 7.468 7.468 7.665 -0.197 RESID 21 (I): HA 3.863 3.863 4.367 -0.504 RESID 21 (I): C 176.210 176.210 177.895 -1.685 RESID 21 (I): CA 64.096 64.096 63.137 0.959 RESID 22 (G): N 106.975 106.975 110.134 -3.159 RESID 22 (G): CA 48.239 48.239 48.514 -0.275 RESID 22 (G): H 8.473 8.473 8.359 0.114 RESID 23 (P): C 177.086 177.086 178.202 -1.116 RESID 23 (P): CA 65.877 65.877 65.609 0.268 RESID 23 (P): CB 32.062 32.062 31.433 0.629 RESID 24 (L): N 115.805 115.805 118.241 -2.436 RESID 24 (L): HA 4.087 4.087 4.272 -0.185 RESID 24 (L): C 178.191 178.191 178.825 -0.634 RESID 24 (L): CA 58.482 58.482 57.155 1.327 RESID 24 (L): CB 41.967 41.967 41.634 0.333 RESID 24 (L): H 7.855 7.855 8.211 -0.356 RESID 25 (I): N 118.715 118.715 120.468 -1.753 RESID 25 (I): HA 3.723 3.723 3.804 -0.081 RESID 25 (I): C 177.615 177.615 178.611 -0.996 RESID 25 (I): CA 65.390 65.390 64.030 1.360 RESID 25 (I): CB 37.068 37.068 36.292 0.776 RESID 25 (I): H 8.373 8.373 8.355 0.018 RESID 26 (F): N 118.782 118.782 120.670 -1.888 RESID 26 (F): HA 3.982 3.982 4.269 -0.287 RESID 26 (F): CA 62.503 62.503 62.410 0.093 RESID 26 (F): CB 39.069 39.069 38.921 0.148 RESID 26 (F): H 8.191 8.191 7.999 0.192 RESID 27 (V): N 118.263 118.263 119.856 -1.593 RESID 27 (V): HA 3.462 3.462 3.938 -0.476 RESID 27 (V): C 178.431 178.431 177.934 0.497 RESID 27 (V): CA 67.240 67.240 65.856 1.383 RESID 27 (V): CB 31.106 31.106 31.289 -0.183 RESID 27 (V): H 8.530 8.530 8.065 0.465 RESID 28 (F): N 122.020 122.020 121.416 0.604 RESID 28 (F): HA 4.165 4.165 4.383 -0.218 RESID 28 (F): C 176.323 176.323 177.649 -1.326 RESID 28 (F): CA 61.738 61.738 60.351 1.387 RESID 28 (F): CB 39.182 39.182 38.880 0.302 RESID 28 (F): H 8.572 8.572 8.339 0.233 RESID 29 (L): N 118.508 118.508 120.491 -1.983 RESID 29 (L): HA 3.712 3.712 3.973 -0.261 RESID 29 (L): C 178.103 178.103 178.108 -0.005 RESID 29 (L): CA 58.171 58.171 58.002 0.169 RESID 29 (L): CB 41.995 41.995 41.758 0.237 RESID 29 (L): H 8.631 8.631 8.241 0.390 RESID 30 (F): N 117.713 117.713 119.167 -1.454 RESID 30 (F): HA 3.859 3.859 4.212 -0.353 RESID 30 (F): CA 61.654 61.654 60.432 1.222 RESID 30 (F): CB 38.855 38.855 39.156 -0.301 RESID 30 (F): H 8.701 8.701 7.948 0.753 RESID 31 (S): N 115.131 115.131 115.908 -0.777 RESID 31 (S): HA 3.933 3.933 4.014 -0.081 RESID 31 (S): C 175.646 175.646 176.792 -1.146 RESID 31 (S): CA 63.631 63.631 61.724 1.907 RESID 31 (S): CB 62.767 62.767 63.234 -0.467 RESID 31 (S): H 8.137 8.137 8.279 -0.142 RESID 32 (V): N 120.892 120.892 122.452 -1.560 RESID 32 (V): HA 3.461 3.461 3.810 -0.349 RESID 32 (V): C 178.552 178.552 177.579 0.973 RESID 32 (V): CA 66.397 66.397 65.936 0.461 RESID 32 (V): CB 31.352 31.352 31.246 0.106 RESID 32 (V): H 7.820 7.820 8.129 -0.309 RESID 33 (V): N 121.892 121.892 120.846 1.046 RESID 33 (V): HA 3.403 3.403 3.726 -0.323 RESID 33 (V): C 177.129 177.129 178.627 -1.498 RESID 33 (V): CA 67.702 67.702 66.248 1.454 RESID 33 (V): CB 31.405 31.405 31.356 0.049 RESID 33 (V): H 8.061 8.061 7.523 0.538 RESID 34 (I): N 117.742 117.742 115.838 1.904 RESID 34 (I): HA 3.566 3.566 3.938 -0.372 RESID 34 (I): C 178.041 178.041 177.895 0.146 RESID 34 (I): CA 64.340 64.340 64.092 0.248 RESID 34 (I): CB 36.429 36.429 36.799 -0.370 RESID 34 (I): H 8.285 8.285 7.391 0.894 RESID 35 (G): N 107.221 107.221 109.386 -2.165 RESID 35 (G): C 174.842 174.842 176.096 -1.254 RESID 35 (G): CA 47.696 47.696 47.150 0.546 RESID 35 (G): H 8.676 8.676 7.892 0.784 RESID 36 (S): N 117.895 117.895 117.371 0.524 RESID 36 (S): HA 4.080 4.080 4.296 -0.216 RESID 36 (S): C 175.749 175.749 176.169 -0.420 RESID 36 (S): CA 63.895 63.895 60.782 3.113 RESID 36 (S): CB 63.038 63.038 62.842 0.196 RESID 36 (S): H 8.185 8.185 8.274 -0.089 RESID 37 (I): N 122.412 122.412 121.277 1.135 RESID 37 (I): HA 3.650 3.650 4.010 -0.360 RESID 37 (I): C 177.436 177.436 177.837 -0.401 RESID 37 (I): CA 66.079 66.079 64.247 1.832 RESID 37 (I): CB 37.947 37.947 38.239 -0.292 RESID 37 (I): H 7.971 7.971 7.629 0.342 RESID 38 (Y): N 119.517 119.517 120.634 -1.117 RESID 38 (Y): HA 4.167 4.167 4.129 0.038 RESID 38 (Y): C 176.818 176.818 177.270 -0.452 RESID 38 (Y): CA 62.452 62.452 62.455 -0.003 RESID 38 (Y): CB 38.266 38.266 38.159 0.107 RESID 38 (Y): H 8.450 8.450 7.885 0.565 RESID 39 (L): N 117.459 117.459 117.782 -0.323 RESID 39 (L): HA 3.697 3.697 3.936 -0.239 RESID 39 (L): C 178.873 178.873 178.843 0.030 RESID 39 (L): CA 57.930 57.930 57.314 0.616 RESID 39 (L): CB 42.161 42.161 41.334 0.827 RESID 39 (L): H 8.369 8.369 7.722 0.647 RESID 40 (F): N 118.068 118.068 116.966 1.102 RESID 40 (F): C 177.002 177.002 177.593 -0.591 RESID 40 (F): CA 61.209 61.209 61.725 -0.516 RESID 40 (F): CB 35.567 35.567 38.815 -3.248 RESID 40 (F): H 8.317 8.317 8.619 -0.302 RESID 41 (L): N 117.738 117.738 118.810 -1.072 RESID 41 (L): HA 3.981 3.981 4.006 -0.025 RESID 41 (L): C 177.917 177.917 178.771 -0.854 RESID 41 (L): CA 56.741 56.741 56.963 -0.222 RESID 41 (L): CB 42.355 42.355 40.547 1.808 RESID 41 (L): H 8.309 8.309 7.703 0.606 RESID 42 (R): N 118.199 118.199 118.376 -0.177 RESID 42 (R): HA 4.011 4.011 4.172 -0.161 RESID 42 (R): CA 57.096 57.096 57.476 -0.380 RESID 42 (R): CB 29.875 29.875 30.394 -0.519 RESID 42 (R): H 7.957 7.957 7.242 0.715 RESID 43 (K): N 119.027 119.027 117.415 1.612 RESID 43 (K): HA 4.174 4.174 4.364 -0.190 RESID 43 (K): C 176.558 176.558 175.862 0.696 RESID 43 (K): CA 56.430 56.430 55.764 0.666 RESID 43 (K): CB 32.576 32.576 32.940 -0.364 RESID 43 (K): H 7.799 7.799 7.836 -0.037 RESID 44 (R): N 120.558 120.558 120.802 -0.244 RESID 44 (R): HA 4.172 4.172 4.055 0.117 RESID 44 (R): C 175.813 175.813 175.862 -0.049 RESID 44 (R): CA 56.216 56.216 58.693 -2.477 RESID 44 (R): CB 30.658 30.658 30.632 0.026 RESID 44 (R): H 7.727 7.727 7.677 0.050 RESID 45 (Q): N 122.179 122.179 115.999 6.180 RESID 45 (Q): C 173.795 173.795 173.390 0.405 RESID 45 (Q): CA 53.615 53.615 54.261 -0.646 RESID 45 (Q): CB 29.002 29.002 29.888 -0.886 RESID 45 (Q): H 8.141 8.141 8.437 -0.296 RESID 46 (P): HA 4.382 4.382 4.527 -0.145 RESID 46 (P): C 176.477 176.477 177.070 -0.593 RESID 46 (P): CA 63.247 63.247 62.796 0.451 RESID 46 (P): CB 32.072 32.072 32.057 0.015 RESID 47 (D): N 120.424 120.424 124.331 -3.907 RESID 47 (D): HA 4.586 4.586 4.511 0.075 RESID 47 (D): C 176.316 176.316 176.209 0.107 RESID 47 (D): CA 54.356 54.356 53.624 0.732 RESID 47 (D): CB 41.547 41.547 38.737 2.810 RESID 47 (D): H 8.333 8.333 8.709 -0.376 RESID 48 (G): N 108.892 108.892 107.511 1.381 RESID 48 (G): C 171.778 171.778 172.187 -0.409 RESID 48 (G): CA 44.630 44.630 45.093 -0.463 RESID 48 (G): H 8.063 8.063 8.064 -0.001 RESID 49 (P): HA 4.371 4.371 4.493 -0.122 RESID 49 (P): C 177.077 177.077 176.333 0.744 RESID 49 (P): CA 63.235 63.235 61.989 1.246 RESID 49 (P): CB 32.148 32.148 29.936 2.212 RESID 50 (L): N 121.757 121.757 116.883 4.874 RESID 50 (L): HA 4.245 4.245 3.953 0.292 RESID 50 (L): C 177.320 177.320 175.010 2.310 RESID 50 (L): CA 55.264 55.264 55.221 0.042 RESID 50 (L): CB 42.248 42.248 40.128 2.120 RESID 50 (L): H 8.263 8.263 7.944 0.319 RESID 51 (E): N 121.007 121.007 117.996 3.011 RESID 51 (E): CA 56.531 56.531 55.034 1.497 RESID 51 (E): CB 30.370 30.370 31.759 -1.389 RESID 51 (E): H 8.166 8.166 7.561 0.605 N HA C CA CB H RESID 3 (Y): 0.828 -0.524 -1.642 2.693 1.378 0.717 RESID 4 (F): -3.423 0.279 -2.107 -2.543 0.643 -0.286 RESID 5 (Y): 1.259 0.174 -0.269 -2.370 -0.831 -0.143 RESID 6 (V): -0.488 -0.034 -0.820 -0.605 0.495 -0.310 RESID 7 (T): -4.337 -0.204 -0.274 -1.181 -0.777 -0.655 RESID 8 (D): -1.577 0.160 ----- 0.060 0.332 0.230 RESID 9 (Y): -3.354 0.253 0.012 -1.151 0.965 0.152 RESID 10 (L): -0.564 0.086 0.071 0.382 -0.341 0.243 RESID 11 (D): -0.983 -0.257 ----- 0.723 -3.350 0.101 RESID 12 (V): -1.596 ----- ----- 1.565 ----- -0.195 RESID 13 (P): ----- -0.547 ----- 0.900 -1.157 ----- RESID 14 (S): -0.383 0.070 ----- 0.371 ----- -0.316 RESID 15 (N): -0.966 0.052 -0.909 -0.819 -0.797 0.173 RESID 16 (I): -0.857 0.128 -0.019 -1.731 -0.269 -1.026 RESID 17 (A): 0.869 -0.222 -0.687 0.335 0.168 0.206 RESID 18 (K): -5.006 -0.309 -1.579 0.852 -0.117 0.282 RESID 19 (I): -5.627 0.143 -1.444 -1.211 0.281 -0.581 RESID 20 (I): -5.452 ----- ----- -1.036 0.324 -0.197 RESID 21 (I): ----- -0.504 -1.685 0.959 ----- ----- RESID 22 (G): -3.159 ----- ----- -0.275 ----- 0.114 RESID 23 (P): ----- ----- -1.116 0.268 0.629 ----- RESID 24 (L): -2.436 -0.185 -0.634 1.327 0.333 -0.356 RESID 25 (I): -1.753 -0.081 -0.996 1.360 0.776 0.018 RESID 26 (F): -1.888 -0.287 ----- 0.093 0.148 0.192 RESID 27 (V): -1.593 -0.476 0.497 1.383 -0.183 0.465 RESID 28 (F): 0.604 -0.218 -1.326 1.387 0.302 0.233 RESID 29 (L): -1.983 -0.261 -0.005 0.169 0.237 0.390 RESID 30 (F): -1.454 -0.353 ----- 1.222 -0.301 0.753 RESID 31 (S): -0.777 -0.081 -1.146 1.907 -0.467 -0.142 RESID 32 (V): -1.560 -0.349 0.973 0.461 0.106 -0.309 RESID 33 (V): 1.046 -0.323 -1.498 1.454 0.049 0.538 RESID 34 (I): 1.904 -0.372 0.146 0.248 -0.370 0.894 RESID 35 (G): -2.165 ----- -1.254 0.546 ----- 0.784 RESID 36 (S): 0.524 -0.216 -0.420 3.113 0.196 -0.089 RESID 37 (I): 1.135 -0.360 -0.401 1.832 -0.292 0.342 RESID 38 (Y): -1.117 0.038 -0.452 -0.003 0.107 0.565 RESID 39 (L): -0.323 -0.239 0.030 0.616 0.827 0.647 RESID 40 (F): 1.102 ----- -0.591 -0.516 -3.248 -0.302 RESID 41 (L): -1.072 -0.025 -0.854 -0.222 1.808 0.606 RESID 42 (R): -0.177 -0.161 ----- -0.380 -0.519 0.715 RESID 43 (K): 1.612 -0.190 0.696 0.666 -0.364 -0.037 RESID 44 (R): -0.244 0.117 -0.049 -2.477 0.026 0.050 RESID 45 (Q): 6.180 ----- 0.405 -0.646 -0.886 -0.296 RESID 46 (P): ----- -0.145 -0.593 0.451 0.015 ----- RESID 47 (D): -3.907 0.075 0.107 0.732 2.810 -0.376 RESID 48 (G): 1.381 ----- -0.409 -0.463 ----- -0.001 RESID 49 (P): ----- -0.122 0.744 1.246 2.212 ----- RESID 50 (L): 4.874 0.292 2.310 0.042 2.120 0.319 RESID 51 (E): 3.011 ----- ----- 1.497 -1.389 0.605 DATA CS_STAT_INFO N RMS: 2.494 ppm Count: 45 Average Difference: 0.742 +/- 2.409 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 42 Average Difference: 0.132 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.963 ppm Count: 39 Average Difference: 0.447 +/- 0.864 ppm DATA CS_STAT_INFO CA RMS: 1.244 ppm Count: 50 Average Difference: -0.292 +/- 1.221 ppm DATA CS_STAT_INFO CB RMS: 1.121 ppm Count: 44 Average Difference: -0.038 +/- 1.134 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 45 Average Difference: -0.111 +/- 0.428 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.734 113.734 114.042 -0.308 RESID 2 (T): HA 4.076 4.076 4.604 -0.528 RESID 2 (T): C 174.729 174.729 175.919 -1.190 RESID 2 (T): CA 63.234 63.234 63.456 -0.222 RESID 2 (T): CB 69.247 69.247 69.347 -0.100 RESID 2 (T): H 8.100 8.100 8.369 -0.269 RESID 3 (Y): N 119.785 119.785 121.368 -1.583 RESID 3 (Y): HA 4.239 4.239 4.286 -0.047 RESID 3 (Y): C 175.468 175.468 177.426 -1.958 RESID 3 (Y): CA 59.361 59.361 60.725 -1.364 RESID 3 (Y): CB 38.536 38.536 37.760 0.777 RESID 3 (Y): H 7.911 7.911 8.635 -0.724 RESID 4 (F): N 117.223 117.223 117.387 -0.164 RESID 4 (F): HA 4.440 4.440 4.279 0.161 RESID 4 (F): C 174.872 174.872 177.514 -2.642 RESID 4 (F): CA 58.593 58.593 59.723 -1.130 RESID 4 (F): CB 39.220 39.220 38.319 0.901 RESID 4 (F): H 7.634 7.634 8.083 -0.449 RESID 5 (Y): N 118.715 118.715 120.058 -1.343 RESID 5 (Y): HA 4.539 4.539 4.754 -0.215 RESID 5 (Y): C 176.539 176.539 178.633 -2.094 RESID 5 (Y): CA 58.768 58.768 61.142 -2.374 RESID 5 (Y): CB 38.267 38.267 38.766 -0.499 RESID 5 (Y): H 7.877 7.877 8.804 -0.927 RESID 6 (V): N 118.275 118.275 117.677 0.598 RESID 6 (V): HA 3.934 3.934 3.855 0.079 RESID 6 (V): C 176.487 176.487 176.922 -0.435 RESID 6 (V): CA 64.462 64.462 65.057 -0.595 RESID 6 (V): CB 31.983 31.983 31.126 0.857 RESID 6 (V): H 7.930 7.930 8.164 -0.234 RESID 7 (T): N 111.175 111.175 114.030 -2.855 RESID 7 (T): HA 4.212 4.212 4.266 -0.054 RESID 7 (T): C 175.536 175.536 176.211 -0.675 RESID 7 (T): CA 64.289 64.289 66.601 -2.312 RESID 7 (T): CB 68.479 68.479 68.981 -0.502 RESID 7 (T): H 7.814 7.814 7.489 0.325 RESID 8 (D): N 121.151 121.151 121.583 -0.432 RESID 8 (D): HA 4.446 4.446 4.397 0.049 RESID 8 (D): CA 56.017 56.017 55.904 0.113 RESID 8 (D): CB 40.695 40.695 39.214 1.481 RESID 8 (D): H 8.006 8.006 7.696 0.310 RESID 9 (Y): N 117.806 117.806 120.015 -2.209 RESID 9 (Y): HA 4.341 4.341 4.236 0.105 RESID 9 (Y): C 176.025 176.025 175.781 0.244 RESID 9 (Y): CA 59.525 59.525 60.097 -0.572 RESID 9 (Y): CB 39.333 39.333 38.645 0.688 RESID 9 (Y): H 7.726 7.726 7.504 0.222 RESID 10 (L): N 116.985 116.985 120.383 -3.398 RESID 10 (L): HA 4.277 4.277 4.461 -0.184 RESID 10 (L): C 175.391 175.391 175.258 0.133 RESID 10 (L): CA 54.693 54.693 54.637 0.056 RESID 10 (L): CB 43.009 43.009 41.840 1.169 RESID 10 (L): H 7.514 7.514 7.194 0.320 RESID 11 (D): N 120.049 120.049 120.273 -0.224 RESID 11 (D): HA 4.516 4.516 4.731 -0.215 RESID 11 (D): CA 53.877 53.877 53.245 0.632 RESID 11 (D): CB 40.610 40.610 43.248 -2.638 RESID 11 (D): H 7.978 7.978 7.266 0.712 RESID 12 (V): N 118.837 118.837 122.311 -3.474 RESID 12 (V): CA 59.819 59.819 59.383 0.436 RESID 12 (V): H 7.780 7.780 7.977 -0.197 RESID 13 (P): HA 4.080 4.080 4.533 -0.453 RESID 13 (P): CA 63.373 63.373 62.531 0.842 RESID 13 (P): CB 31.965 31.965 32.619 -0.654 RESID 14 (S): N 117.102 117.102 116.054 1.048 RESID 14 (S): HA 4.080 4.080 4.163 -0.083 RESID 14 (S): CA 61.149 61.149 60.902 0.247 RESID 14 (S): H 8.631 8.631 8.569 0.062 RESID 15 (N): N 118.240 118.240 121.254 -3.014 RESID 15 (N): HA 4.504 4.504 4.503 0.001 RESID 15 (N): C 176.447 176.447 176.626 -0.179 RESID 15 (N): CA 55.409 55.409 55.747 -0.338 RESID 15 (N): CB 37.458 37.458 38.183 -0.725 RESID 15 (N): H 8.500 8.500 8.530 -0.030 RESID 16 (I): N 118.674 118.674 118.882 -0.208 RESID 16 (I): HA 3.985 3.985 3.892 0.093 RESID 16 (I): C 176.784 176.784 176.808 -0.024 RESID 16 (I): CA 62.338 62.338 63.336 -0.998 RESID 16 (I): CB 37.645 37.645 37.859 -0.214 RESID 16 (I): H 7.499 7.499 7.632 -0.133 RESID 17 (A): N 123.146 123.146 122.968 0.178 RESID 17 (A): HA 3.906 3.906 4.130 -0.224 RESID 17 (A): C 178.295 178.295 179.365 -1.070 RESID 17 (A): CA 55.267 55.267 55.010 0.257 RESID 17 (A): CB 18.538 18.538 18.354 0.184 RESID 17 (A): H 8.154 8.154 8.122 0.032 RESID 18 (K): N 113.996 113.996 118.678 -4.682 RESID 18 (K): HA 3.949 3.949 4.309 -0.360 RESID 18 (K): C 177.195 177.195 178.015 -0.820 RESID 18 (K): CA 59.407 59.407 58.140 1.267 RESID 18 (K): CB 32.787 32.787 33.071 -0.284 RESID 18 (K): H 7.867 7.867 7.465 0.402 RESID 19 (I): N 115.051 115.051 118.964 -3.913 RESID 19 (I): HA 4.050 4.050 3.984 0.066 RESID 19 (I): C 175.727 175.727 177.715 -1.988 RESID 19 (I): CA 62.912 62.912 63.249 -0.337 RESID 19 (I): CB 38.712 38.712 37.526 1.186 RESID 19 (I): H 7.395 7.395 7.543 -0.148 RESID 20 (I): N 113.857 113.857 120.198 -6.341 RESID 20 (I): CA 62.423 62.423 63.964 -1.541 RESID 20 (I): CB 38.872 38.872 38.195 0.677 RESID 20 (I): H 7.468 7.468 7.627 -0.159 RESID 21 (I): HA 3.863 3.863 4.090 -0.227 RESID 21 (I): C 176.210 176.210 177.637 -1.427 RESID 21 (I): CA 64.096 64.096 62.589 1.507 RESID 22 (G): N 106.975 106.975 109.267 -2.292 RESID 22 (G): CA 48.239 48.239 48.592 -0.353 RESID 22 (G): H 8.473 8.473 8.072 0.401 RESID 23 (P): C 177.086 177.086 178.169 -1.083 RESID 23 (P): CA 65.877 65.877 65.425 0.452 RESID 23 (P): CB 32.062 32.062 31.466 0.596 RESID 24 (L): N 115.805 115.805 118.372 -2.567 RESID 24 (L): HA 4.087 4.087 4.268 -0.181 RESID 24 (L): C 178.191 178.191 178.485 -0.294 RESID 24 (L): CA 58.482 58.482 57.524 0.958 RESID 24 (L): CB 41.967 41.967 42.394 -0.427 RESID 24 (L): H 7.855 7.855 8.097 -0.242 RESID 25 (I): N 118.715 118.715 120.609 -1.894 RESID 25 (I): HA 3.723 3.723 3.652 0.071 RESID 25 (I): C 177.615 177.615 178.245 -0.630 RESID 25 (I): CA 65.390 65.390 64.488 0.902 RESID 25 (I): CB 37.068 37.068 36.658 0.410 RESID 25 (I): H 8.373 8.373 8.426 -0.053 RESID 26 (F): N 118.782 118.782 118.770 0.012 RESID 26 (F): HA 3.982 3.982 4.234 -0.252 RESID 26 (F): CA 62.503 62.503 62.803 -0.300 RESID 26 (F): CB 39.069 39.069 38.497 0.572 RESID 26 (F): H 8.191 8.191 7.876 0.315 RESID 27 (V): N 118.263 118.263 119.857 -1.594 RESID 27 (V): HA 3.462 3.462 3.624 -0.162 RESID 27 (V): C 178.431 178.431 177.886 0.545 RESID 27 (V): CA 67.240 67.240 66.716 0.524 RESID 27 (V): CB 31.106 31.106 31.532 -0.426 RESID 27 (V): H 8.530 8.530 7.935 0.595 RESID 28 (F): N 122.020 122.020 121.234 0.786 RESID 28 (F): HA 4.165 4.165 4.207 -0.042 RESID 28 (F): C 176.323 176.323 177.547 -1.224 RESID 28 (F): CA 61.738 61.738 62.388 -0.650 RESID 28 (F): CB 39.182 39.182 39.357 -0.175 RESID 28 (F): H 8.572 8.572 8.268 0.304 RESID 29 (L): N 118.508 118.508 119.208 -0.700 RESID 29 (L): HA 3.712 3.712 4.101 -0.389 RESID 29 (L): C 178.103 178.103 179.402 -1.299 RESID 29 (L): CA 58.171 58.171 58.364 -0.193 RESID 29 (L): CB 41.995 41.995 40.948 1.047 RESID 29 (L): H 8.631 8.631 8.163 0.468 RESID 30 (F): N 117.713 117.713 119.540 -1.827 RESID 30 (F): HA 3.859 3.859 4.327 -0.468 RESID 30 (F): CA 61.654 61.654 61.011 0.642 RESID 30 (F): CB 38.855 38.855 38.631 0.224 RESID 30 (F): H 8.701 8.701 8.250 0.451 RESID 31 (S): N 115.131 115.131 115.675 -0.544 RESID 31 (S): HA 3.933 3.933 4.251 -0.318 RESID 31 (S): C 175.646 175.646 176.608 -0.962 RESID 31 (S): CA 63.631 63.631 61.608 2.023 RESID 31 (S): CB 62.767 62.767 62.461 0.306 RESID 31 (S): H 8.137 8.137 8.285 -0.148 RESID 32 (V): N 120.892 120.892 120.120 0.772 RESID 32 (V): HA 3.461 3.461 3.702 -0.241 RESID 32 (V): C 178.552 178.552 178.114 0.438 RESID 32 (V): CA 66.397 66.397 65.444 0.953 RESID 32 (V): CB 31.352 31.352 31.048 0.304 RESID 32 (V): H 7.820 7.820 7.965 -0.145 RESID 33 (V): N 121.892 121.892 118.926 2.966 RESID 33 (V): HA 3.403 3.403 3.845 -0.442 RESID 33 (V): C 177.129 177.129 178.109 -0.980 RESID 33 (V): CA 67.702 67.702 65.479 2.223 RESID 33 (V): CB 31.405 31.405 31.221 0.183 RESID 33 (V): H 8.061 8.061 7.513 0.548 RESID 34 (I): N 117.742 117.742 119.950 -2.208 RESID 34 (I): HA 3.566 3.566 3.606 -0.040 RESID 34 (I): C 178.041 178.041 177.643 0.398 RESID 34 (I): CA 64.340 64.340 63.846 0.494 RESID 34 (I): CB 36.429 36.429 37.233 -0.804 RESID 34 (I): H 8.285 8.285 8.084 0.201 RESID 35 (G): N 107.221 107.221 107.592 -0.371 RESID 35 (G): C 174.842 174.842 175.688 -0.846 RESID 35 (G): CA 47.696 47.696 47.272 0.424 RESID 35 (G): H 8.676 8.676 7.724 0.952 RESID 36 (S): N 117.895 117.895 117.448 0.447 RESID 36 (S): HA 4.080 4.080 4.260 -0.180 RESID 36 (S): C 175.749 175.749 176.853 -1.104 RESID 36 (S): CA 63.895 63.895 61.017 2.878 RESID 36 (S): CB 63.038 63.038 63.242 -0.204 RESID 36 (S): H 8.185 8.185 7.759 0.426 RESID 37 (I): N 122.412 122.412 122.428 -0.016 RESID 37 (I): HA 3.650 3.650 3.796 -0.146 RESID 37 (I): C 177.436 177.436 177.584 -0.148 RESID 37 (I): CA 66.079 66.079 64.465 1.614 RESID 37 (I): CB 37.947 37.947 37.920 0.026 RESID 37 (I): H 7.971 7.971 8.059 -0.088 RESID 38 (Y): N 119.517 119.517 119.956 -0.439 RESID 38 (Y): HA 4.167 4.167 4.061 0.106 RESID 38 (Y): C 176.818 176.818 177.917 -1.099 RESID 38 (Y): CA 62.452 62.452 61.909 0.543 RESID 38 (Y): CB 38.266 38.266 37.911 0.355 RESID 38 (Y): H 8.450 8.450 7.593 0.857 RESID 39 (L): N 117.459 117.459 118.107 -0.648 RESID 39 (L): HA 3.697 3.697 3.968 -0.271 RESID 39 (L): C 178.873 178.873 179.206 -0.333 RESID 39 (L): CA 57.930 57.930 57.719 0.211 RESID 39 (L): CB 42.161 42.161 41.958 0.203 RESID 39 (L): H 8.369 8.369 7.812 0.557 RESID 40 (F): N 118.068 118.068 118.690 -0.622 RESID 40 (F): C 177.002 177.002 177.160 -0.158 RESID 40 (F): CA 61.209 61.209 61.176 0.033 RESID 40 (F): CB 35.567 35.567 39.333 -3.766 RESID 40 (F): H 8.317 8.317 7.904 0.413 RESID 41 (L): N 117.738 117.738 120.614 -2.876 RESID 41 (L): HA 3.981 3.981 4.143 -0.162 RESID 41 (L): C 177.917 177.917 178.651 -0.734 RESID 41 (L): CA 56.741 56.741 56.338 0.403 RESID 41 (L): CB 42.355 42.355 41.525 0.830 RESID 41 (L): H 8.309 8.309 8.213 0.096 RESID 42 (R): N 118.199 118.199 120.295 -2.096 RESID 42 (R): HA 4.011 4.011 4.137 -0.126 RESID 42 (R): CA 57.096 57.096 58.014 -0.918 RESID 42 (R): CB 29.875 29.875 29.924 -0.049 RESID 42 (R): H 7.957 7.957 7.706 0.251 RESID 43 (K): N 119.027 119.027 117.623 1.404 RESID 43 (K): HA 4.174 4.174 4.386 -0.212 RESID 43 (K): C 176.558 176.558 176.098 0.460 RESID 43 (K): CA 56.430 56.430 55.387 1.043 RESID 43 (K): CB 32.576 32.576 32.446 0.130 RESID 43 (K): H 7.799 7.799 7.351 0.448 RESID 44 (R): N 120.558 120.558 120.515 0.043 RESID 44 (R): HA 4.172 4.172 4.109 0.063 RESID 44 (R): C 175.813 175.813 176.400 -0.587 RESID 44 (R): CA 56.216 56.216 57.187 -0.971 RESID 44 (R): CB 30.658 30.658 30.556 0.102 RESID 44 (R): H 7.727 7.727 7.528 0.199 RESID 45 (Q): N 122.179 122.179 117.852 4.327 RESID 45 (Q): C 173.795 173.795 173.847 -0.052 RESID 45 (Q): CA 53.615 53.615 55.600 -1.985 RESID 45 (Q): CB 29.002 29.002 28.035 0.967 RESID 45 (Q): H 8.141 8.141 8.577 -0.436 RESID 46 (P): HA 4.382 4.382 4.463 -0.081 RESID 46 (P): C 176.477 176.477 176.746 -0.269 RESID 46 (P): CA 63.247 63.247 62.597 0.650 RESID 46 (P): CB 32.072 32.072 31.594 0.478 RESID 47 (D): N 120.424 120.424 127.117 -6.693 RESID 47 (D): HA 4.586 4.586 4.495 0.091 RESID 47 (D): C 176.316 176.316 175.772 0.544 RESID 47 (D): CA 54.356 54.356 53.491 0.865 RESID 47 (D): CB 41.547 41.547 39.496 2.051 RESID 47 (D): H 8.333 8.333 8.690 -0.357 RESID 48 (G): N 108.892 108.892 108.714 0.178 RESID 48 (G): C 171.778 171.778 172.002 -0.224 RESID 48 (G): CA 44.630 44.630 44.704 -0.074 RESID 48 (G): H 8.063 8.063 7.876 0.187 RESID 49 (P): HA 4.371 4.371 4.467 -0.096 RESID 49 (P): C 177.077 177.077 176.503 0.574 RESID 49 (P): CA 63.235 63.235 63.615 -0.380 RESID 49 (P): CB 32.148 32.148 32.126 0.022 RESID 50 (L): N 121.757 121.757 124.192 -2.435 RESID 50 (L): HA 4.245 4.245 4.703 -0.458 RESID 50 (L): C 177.320 177.320 177.469 -0.149 RESID 50 (L): CA 55.264 55.264 53.740 1.524 RESID 50 (L): CB 42.248 42.248 43.430 -1.182 RESID 50 (L): H 8.263 8.263 8.151 0.112 RESID 51 (E): N 121.007 121.007 118.390 2.617 RESID 51 (E): CA 56.531 56.531 55.154 1.377 RESID 51 (E): CB 30.370 30.370 30.809 -0.439 RESID 51 (E): H 8.166 8.166 8.401 -0.235 N HA C CA CB H RESID 3 (Y): -1.583 -0.047 -1.958 -1.364 0.777 -0.724 RESID 4 (F): -0.164 0.161 -2.642 -1.130 0.901 -0.449 RESID 5 (Y): -1.343 -0.215 -2.094 -2.374 -0.499 -0.927 RESID 6 (V): 0.598 0.079 -0.435 -0.595 0.857 -0.234 RESID 7 (T): -2.855 -0.054 -0.675 -2.312 -0.502 0.325 RESID 8 (D): -0.432 0.049 ----- 0.113 1.481 0.310 RESID 9 (Y): -2.209 0.105 0.244 -0.572 0.688 0.222 RESID 10 (L): -3.398 -0.184 0.133 0.056 1.169 0.320 RESID 11 (D): -0.224 -0.215 ----- 0.632 -2.638 0.712 RESID 12 (V): -3.474 ----- ----- 0.436 ----- -0.197 RESID 13 (P): ----- -0.453 ----- 0.842 -0.654 ----- RESID 14 (S): 1.048 -0.083 ----- 0.247 ----- 0.062 RESID 15 (N): -3.014 0.001 -0.179 -0.338 -0.725 -0.030 RESID 16 (I): -0.208 0.093 -0.024 -0.998 -0.214 -0.133 RESID 17 (A): 0.178 -0.224 -1.070 0.257 0.184 0.032 RESID 18 (K): -4.682 -0.360 -0.820 1.267 -0.284 0.402 RESID 19 (I): -3.913 0.066 -1.988 -0.337 1.186 -0.148 RESID 20 (I): -6.341 ----- ----- -1.541 0.677 -0.159 RESID 21 (I): ----- -0.227 -1.427 1.507 ----- ----- RESID 22 (G): -2.292 ----- ----- -0.353 ----- 0.401 RESID 23 (P): ----- ----- -1.083 0.452 0.596 ----- RESID 24 (L): -2.567 -0.181 -0.294 0.958 -0.427 -0.242 RESID 25 (I): -1.894 0.071 -0.630 0.902 0.410 -0.053 RESID 26 (F): 0.012 -0.252 ----- -0.300 0.572 0.315 RESID 27 (V): -1.594 -0.162 0.545 0.524 -0.426 0.595 RESID 28 (F): 0.786 -0.042 -1.224 -0.650 -0.175 0.304 RESID 29 (L): -0.700 -0.389 -1.299 -0.193 1.047 0.468 RESID 30 (F): -1.827 -0.468 ----- 0.642 0.224 0.451 RESID 31 (S): -0.544 -0.318 -0.962 2.023 0.306 -0.148 RESID 32 (V): 0.772 -0.241 0.438 0.953 0.304 -0.145 RESID 33 (V): 2.966 -0.442 -0.980 2.223 0.183 0.548 RESID 34 (I): -2.208 -0.040 0.398 0.494 -0.804 0.201 RESID 35 (G): -0.371 ----- -0.846 0.424 ----- 0.952 RESID 36 (S): 0.447 -0.180 -1.104 2.878 -0.204 0.426 RESID 37 (I): -0.016 -0.146 -0.148 1.614 0.026 -0.088 RESID 38 (Y): -0.439 0.106 -1.099 0.543 0.355 0.857 RESID 39 (L): -0.648 -0.271 -0.333 0.211 0.203 0.557 RESID 40 (F): -0.622 ----- -0.158 0.033 -3.766 0.413 RESID 41 (L): -2.876 -0.162 -0.734 0.403 0.830 0.096 RESID 42 (R): -2.096 -0.126 ----- -0.918 -0.049 0.251 RESID 43 (K): 1.404 -0.212 0.460 1.043 0.130 0.448 RESID 44 (R): 0.043 0.063 -0.587 -0.971 0.102 0.199 RESID 45 (Q): 4.327 ----- -0.052 -1.985 0.967 -0.436 RESID 46 (P): ----- -0.081 -0.269 0.650 0.478 ----- RESID 47 (D): -6.693 0.091 0.544 0.865 2.051 -0.357 RESID 48 (G): 0.178 ----- -0.224 -0.074 ----- 0.187 RESID 49 (P): ----- -0.096 0.574 -0.380 0.022 ----- RESID 50 (L): -2.435 -0.458 -0.149 1.524 -1.182 0.112 RESID 51 (E): 2.617 ----- ----- 1.377 -0.439 -0.235 DATA CS_STAT_INFO N RMS: 2.397 ppm Count: 45 Average Difference: 1.080 +/- 2.165 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 42 Average Difference: 0.146 +/- 0.182 ppm DATA CS_STAT_INFO C RMS: 0.983 ppm Count: 39 Average Difference: 0.598 +/- 0.791 ppm DATA CS_STAT_INFO CA RMS: 1.106 ppm Count: 50 Average Difference: -0.170 +/- 1.104 ppm DATA CS_STAT_INFO CB RMS: 0.977 ppm Count: 44 Average Difference: -0.083 +/- 0.984 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 45 Average Difference: -0.115 +/- 0.395 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.734 113.734 117.083 -3.349 RESID 2 (T): HA 4.076 4.076 4.080 -0.004 RESID 2 (T): C 174.729 174.729 176.025 -1.296 RESID 2 (T): CA 63.234 63.234 66.061 -2.827 RESID 2 (T): CB 69.247 69.247 68.320 0.926 RESID 2 (T): H 8.100 8.100 8.347 -0.247 RESID 3 (Y): N 119.785 119.785 119.513 0.272 RESID 3 (Y): HA 4.239 4.239 4.232 0.007 RESID 3 (Y): C 175.468 175.468 178.361 -2.893 RESID 3 (Y): CA 59.361 59.361 61.078 -1.717 RESID 3 (Y): CB 38.536 38.536 37.816 0.719 RESID 3 (Y): H 7.911 7.911 8.019 -0.108 RESID 4 (F): N 117.223 117.223 118.499 -1.276 RESID 4 (F): HA 4.440 4.440 4.216 0.224 RESID 4 (F): C 174.872 174.872 176.383 -1.511 RESID 4 (F): CA 58.593 58.593 60.682 -2.089 RESID 4 (F): CB 39.220 39.220 39.041 0.179 RESID 4 (F): H 7.634 7.634 8.602 -0.968 RESID 5 (Y): N 118.715 118.715 119.386 -0.671 RESID 5 (Y): HA 4.539 4.539 4.380 0.159 RESID 5 (Y): C 176.539 176.539 178.067 -1.528 RESID 5 (Y): CA 58.768 58.768 61.058 -2.290 RESID 5 (Y): CB 38.267 38.267 39.100 -0.833 RESID 5 (Y): H 7.877 7.877 7.707 0.170 RESID 6 (V): N 118.275 118.275 119.117 -0.842 RESID 6 (V): HA 3.934 3.934 3.698 0.236 RESID 6 (V): C 176.487 176.487 177.582 -1.095 RESID 6 (V): CA 64.462 64.462 65.490 -1.028 RESID 6 (V): CB 31.983 31.983 31.077 0.906 RESID 6 (V): H 7.930 7.930 8.054 -0.124 RESID 7 (T): N 111.175 111.175 116.570 -5.395 RESID 7 (T): HA 4.212 4.212 4.233 -0.021 RESID 7 (T): C 175.536 175.536 175.344 0.192 RESID 7 (T): CA 64.289 64.289 66.281 -1.992 RESID 7 (T): CB 68.479 68.479 68.638 -0.159 RESID 7 (T): H 7.814 7.814 7.839 -0.025 RESID 8 (D): N 121.151 121.151 123.031 -1.880 RESID 8 (D): HA 4.446 4.446 4.052 0.394 RESID 8 (D): CA 56.017 56.017 56.541 -0.524 RESID 8 (D): CB 40.695 40.695 39.774 0.921 RESID 8 (D): H 8.006 8.006 8.288 -0.282 RESID 9 (Y): N 117.806 117.806 118.949 -1.143 RESID 9 (Y): HA 4.341 4.341 4.184 0.157 RESID 9 (Y): C 176.025 176.025 175.762 0.263 RESID 9 (Y): CA 59.525 59.525 59.498 0.027 RESID 9 (Y): CB 39.333 39.333 38.381 0.952 RESID 9 (Y): H 7.726 7.726 7.263 0.463 RESID 10 (L): N 116.985 116.985 119.555 -2.570 RESID 10 (L): HA 4.277 4.277 4.180 0.097 RESID 10 (L): C 175.391 175.391 175.859 -0.468 RESID 10 (L): CA 54.693 54.693 54.680 0.013 RESID 10 (L): CB 43.009 43.009 41.484 1.525 RESID 10 (L): H 7.514 7.514 7.628 -0.114 RESID 11 (D): N 120.049 120.049 119.845 0.204 RESID 11 (D): HA 4.516 4.516 4.698 -0.182 RESID 11 (D): CA 53.877 53.877 52.692 1.185 RESID 11 (D): CB 40.610 40.610 43.289 -2.679 RESID 11 (D): H 7.978 7.978 7.252 0.726 RESID 12 (V): N 118.837 118.837 120.919 -2.082 RESID 12 (V): CA 59.819 59.819 60.931 -1.112 RESID 12 (V): H 7.780 7.780 8.084 -0.304 RESID 13 (P): HA 4.080 4.080 4.567 -0.487 RESID 13 (P): CA 63.373 63.373 62.459 0.914 RESID 13 (P): CB 31.965 31.965 32.684 -0.719 RESID 14 (S): N 117.102 117.102 116.994 0.108 RESID 14 (S): HA 4.080 4.080 4.141 -0.061 RESID 14 (S): CA 61.149 61.149 60.345 0.804 RESID 14 (S): H 8.631 8.631 8.823 -0.192 RESID 15 (N): N 118.240 118.240 120.608 -2.368 RESID 15 (N): HA 4.504 4.504 4.475 0.029 RESID 15 (N): C 176.447 176.447 176.804 -0.357 RESID 15 (N): CA 55.409 55.409 55.822 -0.413 RESID 15 (N): CB 37.458 37.458 37.794 -0.336 RESID 15 (N): H 8.500 8.500 8.555 -0.055 RESID 16 (I): N 118.674 118.674 118.438 0.236 RESID 16 (I): HA 3.985 3.985 3.946 0.039 RESID 16 (I): C 176.784 176.784 177.021 -0.237 RESID 16 (I): CA 62.338 62.338 63.589 -1.251 RESID 16 (I): CB 37.645 37.645 37.347 0.298 RESID 16 (I): H 7.499 7.499 7.818 -0.319 RESID 17 (A): N 123.146 123.146 123.147 -0.001 RESID 17 (A): HA 3.906 3.906 4.133 -0.227 RESID 17 (A): C 178.295 178.295 179.518 -1.223 RESID 17 (A): CA 55.267 55.267 55.013 0.254 RESID 17 (A): CB 18.538 18.538 18.433 0.105 RESID 17 (A): H 8.154 8.154 8.176 -0.022 RESID 18 (K): N 113.996 113.996 118.725 -4.729 RESID 18 (K): HA 3.949 3.949 4.272 -0.323 RESID 18 (K): C 177.195 177.195 178.206 -1.011 RESID 18 (K): CA 59.407 59.407 58.230 1.177 RESID 18 (K): CB 32.787 32.787 32.983 -0.196 RESID 18 (K): H 7.867 7.867 7.533 0.334 RESID 19 (I): N 115.051 115.051 119.066 -4.015 RESID 19 (I): HA 4.050 4.050 3.921 0.129 RESID 19 (I): C 175.727 175.727 177.507 -1.780 RESID 19 (I): CA 62.912 62.912 64.138 -1.226 RESID 19 (I): CB 38.712 38.712 38.248 0.464 RESID 19 (I): H 7.395 7.395 7.607 -0.212 RESID 20 (I): N 113.857 113.857 119.816 -5.959 RESID 20 (I): CA 62.423 62.423 63.570 -1.147 RESID 20 (I): CB 38.872 38.872 38.546 0.326 RESID 20 (I): H 7.468 7.468 7.555 -0.087 RESID 21 (I): HA 3.863 3.863 4.121 -0.258 RESID 21 (I): C 176.210 176.210 177.361 -1.151 RESID 21 (I): CA 64.096 64.096 62.555 1.541 RESID 22 (G): N 106.975 106.975 109.569 -2.594 RESID 22 (G): CA 48.239 48.239 48.468 -0.229 RESID 22 (G): H 8.473 8.473 8.183 0.290 RESID 23 (P): C 177.086 177.086 178.329 -1.243 RESID 23 (P): CA 65.877 65.877 65.583 0.294 RESID 23 (P): CB 32.062 32.062 31.476 0.586 RESID 24 (L): N 115.805 115.805 118.249 -2.444 RESID 24 (L): HA 4.087 4.087 4.295 -0.208 RESID 24 (L): C 178.191 178.191 178.476 -0.285 RESID 24 (L): CA 58.482 58.482 57.351 1.131 RESID 24 (L): CB 41.967 41.967 42.171 -0.204 RESID 24 (L): H 7.855 7.855 7.372 0.483 RESID 25 (I): N 118.715 118.715 120.334 -1.619 RESID 25 (I): HA 3.723 3.723 3.656 0.067 RESID 25 (I): C 177.615 177.615 178.336 -0.721 RESID 25 (I): CA 65.390 65.390 65.257 0.133 RESID 25 (I): CB 37.068 37.068 36.897 0.172 RESID 25 (I): H 8.373 8.373 8.505 -0.132 RESID 26 (F): N 118.782 118.782 120.139 -1.357 RESID 26 (F): HA 3.982 3.982 4.228 -0.246 RESID 26 (F): CA 62.503 62.503 63.016 -0.513 RESID 26 (F): CB 39.069 39.069 39.194 -0.125 RESID 26 (F): H 8.191 8.191 7.755 0.436 RESID 27 (V): N 118.263 118.263 119.327 -1.064 RESID 27 (V): HA 3.462 3.462 3.704 -0.242 RESID 27 (V): C 178.431 178.431 178.075 0.356 RESID 27 (V): CA 67.240 67.240 66.606 0.634 RESID 27 (V): CB 31.106 31.106 31.648 -0.542 RESID 27 (V): H 8.530 8.530 7.608 0.922 RESID 28 (F): N 122.020 122.020 120.352 1.668 RESID 28 (F): HA 4.165 4.165 4.298 -0.133 RESID 28 (F): C 176.323 176.323 177.290 -0.967 RESID 28 (F): CA 61.738 61.738 62.160 -0.422 RESID 28 (F): CB 39.182 39.182 39.572 -0.390 RESID 28 (F): H 8.572 8.572 8.353 0.219 RESID 29 (L): N 118.508 118.508 120.893 -2.385 RESID 29 (L): HA 3.712 3.712 3.996 -0.284 RESID 29 (L): C 178.103 178.103 178.129 -0.026 RESID 29 (L): CA 58.171 58.171 58.062 0.109 RESID 29 (L): CB 41.995 41.995 41.720 0.275 RESID 29 (L): H 8.631 8.631 7.915 0.716 RESID 30 (F): N 117.713 117.713 119.485 -1.772 RESID 30 (F): HA 3.859 3.859 4.231 -0.372 RESID 30 (F): CA 61.654 61.654 61.616 0.038 RESID 30 (F): CB 38.855 38.855 38.917 -0.062 RESID 30 (F): H 8.701 8.701 8.560 0.141 RESID 31 (S): N 115.131 115.131 115.129 0.002 RESID 31 (S): HA 3.933 3.933 4.301 -0.368 RESID 31 (S): C 175.646 175.646 176.956 -1.310 RESID 31 (S): CA 63.631 63.631 61.552 2.079 RESID 31 (S): CB 62.767 62.767 62.694 0.073 RESID 31 (S): H 8.137 8.137 8.088 0.049 RESID 32 (V): N 120.892 120.892 121.581 -0.689 RESID 32 (V): HA 3.461 3.461 3.612 -0.151 RESID 32 (V): C 178.552 178.552 177.775 0.777 RESID 32 (V): CA 66.397 66.397 66.491 -0.094 RESID 32 (V): CB 31.352 31.352 31.361 -0.009 RESID 32 (V): H 7.820 7.820 7.779 0.041 RESID 33 (V): N 121.892 121.892 120.631 1.261 RESID 33 (V): HA 3.403 3.403 3.675 -0.272 RESID 33 (V): C 177.129 177.129 178.273 -1.144 RESID 33 (V): CA 67.702 67.702 66.772 0.931 RESID 33 (V): CB 31.405 31.405 31.459 -0.054 RESID 33 (V): H 8.061 8.061 7.687 0.374 RESID 34 (I): N 117.742 117.742 119.176 -1.434 RESID 34 (I): HA 3.566 3.566 3.849 -0.283 RESID 34 (I): C 178.041 178.041 177.842 0.199 RESID 34 (I): CA 64.340 64.340 63.915 0.425 RESID 34 (I): CB 36.429 36.429 37.497 -1.068 RESID 34 (I): H 8.285 8.285 8.074 0.211 RESID 35 (G): N 107.221 107.221 108.390 -1.169 RESID 35 (G): C 174.842 174.842 175.780 -0.938 RESID 35 (G): CA 47.696 47.696 47.000 0.696 RESID 35 (G): H 8.676 8.676 7.770 0.906 RESID 36 (S): N 117.895 117.895 117.067 0.828 RESID 36 (S): HA 4.080 4.080 4.303 -0.223 RESID 36 (S): C 175.749 175.749 176.506 -0.757 RESID 36 (S): CA 63.895 63.895 60.908 2.987 RESID 36 (S): CB 63.038 63.038 63.248 -0.210 RESID 36 (S): H 8.185 8.185 7.930 0.255 RESID 37 (I): N 122.412 122.412 121.221 1.191 RESID 37 (I): HA 3.650 3.650 3.977 -0.327 RESID 37 (I): C 177.436 177.436 177.786 -0.350 RESID 37 (I): CA 66.079 66.079 62.690 3.389 RESID 37 (I): CB 37.947 37.947 37.380 0.567 RESID 37 (I): H 7.971 7.971 7.781 0.190 RESID 38 (Y): N 119.517 119.517 121.721 -2.204 RESID 38 (Y): HA 4.167 4.167 4.105 0.062 RESID 38 (Y): C 176.818 176.818 177.876 -1.058 RESID 38 (Y): CA 62.452 62.452 62.264 0.188 RESID 38 (Y): CB 38.266 38.266 37.983 0.283 RESID 38 (Y): H 8.450 8.450 8.027 0.423 RESID 39 (L): N 117.459 117.459 118.848 -1.389 RESID 39 (L): HA 3.697 3.697 3.960 -0.263 RESID 39 (L): C 178.873 178.873 178.937 -0.064 RESID 39 (L): CA 57.930 57.930 57.963 -0.033 RESID 39 (L): CB 42.161 42.161 41.837 0.324 RESID 39 (L): H 8.369 8.369 7.710 0.659 RESID 40 (F): N 118.068 118.068 117.865 0.203 RESID 40 (F): C 177.002 177.002 177.461 -0.459 RESID 40 (F): CA 61.209 61.209 61.520 -0.311 RESID 40 (F): CB 35.567 35.567 39.727 -4.160 RESID 40 (F): H 8.317 8.317 8.170 0.147 RESID 41 (L): N 117.738 117.738 119.733 -1.995 RESID 41 (L): HA 3.981 3.981 3.984 -0.003 RESID 41 (L): C 177.917 177.917 179.069 -1.152 RESID 41 (L): CA 56.741 56.741 56.942 -0.201 RESID 41 (L): CB 42.355 42.355 40.567 1.788 RESID 41 (L): H 8.309 8.309 7.513 0.796 RESID 42 (R): N 118.199 118.199 118.813 -0.614 RESID 42 (R): HA 4.011 4.011 4.194 -0.183 RESID 42 (R): CA 57.096 57.096 57.981 -0.885 RESID 42 (R): CB 29.875 29.875 29.855 0.020 RESID 42 (R): H 7.957 7.957 7.732 0.225 RESID 43 (K): N 119.027 119.027 117.786 1.241 RESID 43 (K): HA 4.174 4.174 4.254 -0.080 RESID 43 (K): C 176.558 176.558 176.125 0.433 RESID 43 (K): CA 56.430 56.430 55.972 0.458 RESID 43 (K): CB 32.576 32.576 32.013 0.563 RESID 43 (K): H 7.799 7.799 7.670 0.129 RESID 44 (R): N 120.558 120.558 117.922 2.636 RESID 44 (R): HA 4.172 4.172 3.990 0.182 RESID 44 (R): C 175.813 175.813 175.105 0.708 RESID 44 (R): CA 56.216 56.216 57.312 -1.096 RESID 44 (R): CB 30.658 30.658 29.079 1.579 RESID 44 (R): H 7.727 7.727 7.656 0.071 RESID 45 (Q): N 122.179 122.179 122.625 -0.446 RESID 45 (Q): C 173.795 173.795 173.648 0.147 RESID 45 (Q): CA 53.615 53.615 53.640 -0.025 RESID 45 (Q): CB 29.002 29.002 30.019 -1.017 RESID 45 (Q): H 8.141 8.141 8.448 -0.307 RESID 46 (P): HA 4.382 4.382 4.495 -0.113 RESID 46 (P): C 176.477 176.477 176.911 -0.434 RESID 46 (P): CA 63.247 63.247 62.717 0.530 RESID 46 (P): CB 32.072 32.072 31.864 0.208 RESID 47 (D): N 120.424 120.424 125.976 -5.552 RESID 47 (D): HA 4.586 4.586 4.483 0.103 RESID 47 (D): C 176.316 176.316 176.130 0.186 RESID 47 (D): CA 54.356 54.356 53.774 0.582 RESID 47 (D): CB 41.547 41.547 38.504 3.043 RESID 47 (D): H 8.333 8.333 8.714 -0.381 RESID 48 (G): N 108.892 108.892 108.402 0.490 RESID 48 (G): C 171.778 171.778 173.006 -1.228 RESID 48 (G): CA 44.630 44.630 44.153 0.477 RESID 48 (G): H 8.063 8.063 8.185 -0.122 RESID 49 (P): HA 4.371 4.371 4.432 -0.061 RESID 49 (P): C 177.077 177.077 176.789 0.288 RESID 49 (P): CA 63.235 63.235 62.971 0.264 RESID 49 (P): CB 32.148 32.148 32.673 -0.525 RESID 50 (L): N 121.757 121.757 118.169 3.588 RESID 50 (L): HA 4.245 4.245 4.165 0.080 RESID 50 (L): C 177.320 177.320 175.191 2.129 RESID 50 (L): CA 55.264 55.264 55.407 -0.143 RESID 50 (L): CB 42.248 42.248 41.373 0.875 RESID 50 (L): H 8.263 8.263 8.560 -0.297 RESID 51 (E): N 121.007 121.007 120.452 0.555 RESID 51 (E): CA 56.531 56.531 54.550 1.981 RESID 51 (E): CB 30.370 30.370 31.600 -1.230 RESID 51 (E): H 8.166 8.166 8.334 -0.168 N HA C CA CB H RESID 3 (Y): 0.272 0.007 -2.893 -1.717 0.719 -0.108 RESID 4 (F): -1.276 0.224 -1.511 -2.089 0.179 -0.968 RESID 5 (Y): -0.671 0.159 -1.528 -2.290 -0.833 0.170 RESID 6 (V): -0.842 0.236 -1.095 -1.028 0.906 -0.124 RESID 7 (T): -5.395 -0.021 0.192 -1.992 -0.159 -0.025 RESID 8 (D): -1.880 0.394 ----- -0.524 0.921 -0.282 RESID 9 (Y): -1.143 0.157 0.263 0.027 0.952 0.463 RESID 10 (L): -2.570 0.097 -0.468 0.013 1.525 -0.114 RESID 11 (D): 0.204 -0.182 ----- 1.185 -2.679 0.726 RESID 12 (V): -2.082 ----- ----- -1.112 ----- -0.304 RESID 13 (P): ----- -0.487 ----- 0.914 -0.719 ----- RESID 14 (S): 0.108 -0.061 ----- 0.804 ----- -0.192 RESID 15 (N): -2.368 0.029 -0.357 -0.413 -0.336 -0.055 RESID 16 (I): 0.236 0.039 -0.237 -1.251 0.298 -0.319 RESID 17 (A): -0.001 -0.227 -1.223 0.254 0.105 -0.022 RESID 18 (K): -4.729 -0.323 -1.011 1.177 -0.196 0.334 RESID 19 (I): -4.015 0.129 -1.780 -1.226 0.464 -0.212 RESID 20 (I): -5.959 ----- ----- -1.147 0.326 -0.087 RESID 21 (I): ----- -0.258 -1.151 1.541 ----- ----- RESID 22 (G): -2.594 ----- ----- -0.229 ----- 0.290 RESID 23 (P): ----- ----- -1.243 0.294 0.586 ----- RESID 24 (L): -2.444 -0.208 -0.285 1.131 -0.204 0.483 RESID 25 (I): -1.619 0.067 -0.721 0.133 0.172 -0.132 RESID 26 (F): -1.357 -0.246 ----- -0.513 -0.125 0.436 RESID 27 (V): -1.064 -0.242 0.356 0.634 -0.542 0.922 RESID 28 (F): 1.668 -0.133 -0.967 -0.422 -0.390 0.219 RESID 29 (L): -2.385 -0.284 -0.026 0.109 0.275 0.716 RESID 30 (F): -1.772 -0.372 ----- 0.038 -0.062 0.141 RESID 31 (S): 0.002 -0.368 -1.310 2.079 0.073 0.049 RESID 32 (V): -0.689 -0.151 0.777 -0.094 -0.009 0.041 RESID 33 (V): 1.261 -0.272 -1.144 0.931 -0.054 0.374 RESID 34 (I): -1.434 -0.283 0.199 0.425 -1.068 0.211 RESID 35 (G): -1.169 ----- -0.938 0.696 ----- 0.906 RESID 36 (S): 0.828 -0.223 -0.757 2.987 -0.210 0.255 RESID 37 (I): 1.191 -0.327 -0.350 3.389 0.567 0.190 RESID 38 (Y): -2.204 0.062 -1.058 0.188 0.283 0.423 RESID 39 (L): -1.389 -0.263 -0.064 -0.033 0.324 0.659 RESID 40 (F): 0.203 ----- -0.459 -0.311 -4.160 0.147 RESID 41 (L): -1.995 -0.003 -1.152 -0.201 1.788 0.796 RESID 42 (R): -0.614 -0.183 ----- -0.885 0.020 0.225 RESID 43 (K): 1.241 -0.080 0.433 0.458 0.563 0.129 RESID 44 (R): 2.636 0.182 0.708 -1.096 1.579 0.071 RESID 45 (Q): -0.446 ----- 0.147 -0.025 -1.017 -0.307 RESID 46 (P): ----- -0.113 -0.434 0.530 0.208 ----- RESID 47 (D): -5.552 0.103 0.186 0.582 3.043 -0.381 RESID 48 (G): 0.490 ----- -1.228 0.477 ----- -0.122 RESID 49 (P): ----- -0.061 0.288 0.264 -0.525 ----- RESID 50 (L): 3.588 0.080 2.129 -0.143 0.875 -0.297 RESID 51 (E): 0.555 ----- ----- 1.981 -1.230 -0.168 DATA CS_STAT_INFO N RMS: 2.311 ppm Count: 45 Average Difference: 1.123 +/- 2.043 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 42 Average Difference: 0.082 +/- 0.198 ppm DATA CS_STAT_INFO C RMS: 1.032 ppm Count: 39 Average Difference: 0.539 +/- 0.892 ppm DATA CS_STAT_INFO CA RMS: 1.218 ppm Count: 50 Average Difference: -0.033 +/- 1.230 ppm DATA CS_STAT_INFO CB RMS: 1.109 ppm Count: 44 Average Difference: -0.072 +/- 1.120 ppm DATA CS_STAT_INFO HN RMS: 0.396 ppm Count: 45 Average Difference: -0.109 +/- 0.385 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.734 113.734 113.011 0.723 RESID 2 (T): HA 4.076 4.076 4.598 -0.522 RESID 2 (T): C 174.729 174.729 175.727 -0.998 RESID 2 (T): CA 63.234 63.234 62.648 0.586 RESID 2 (T): CB 69.247 69.247 69.520 -0.273 RESID 2 (T): H 8.100 8.100 8.597 -0.497 RESID 3 (Y): N 119.785 119.785 123.392 -3.607 RESID 3 (Y): HA 4.239 4.239 4.201 0.038 RESID 3 (Y): C 175.468 175.468 177.641 -2.173 RESID 3 (Y): CA 59.361 59.361 60.352 -0.991 RESID 3 (Y): CB 38.536 38.536 38.066 0.469 RESID 3 (Y): H 7.911 7.911 8.215 -0.304 RESID 4 (F): N 117.223 117.223 118.280 -1.057 RESID 4 (F): HA 4.440 4.440 4.088 0.352 RESID 4 (F): C 174.872 174.872 177.221 -2.349 RESID 4 (F): CA 58.593 58.593 61.033 -2.440 RESID 4 (F): CB 39.220 39.220 38.477 0.743 RESID 4 (F): H 7.634 7.634 8.499 -0.865 RESID 5 (Y): N 118.715 118.715 117.913 0.802 RESID 5 (Y): HA 4.539 4.539 4.079 0.460 RESID 5 (Y): C 176.539 176.539 178.225 -1.686 RESID 5 (Y): CA 58.768 58.768 62.774 -4.006 RESID 5 (Y): CB 38.267 38.267 38.359 -0.092 RESID 5 (Y): H 7.877 7.877 8.362 -0.485 RESID 6 (V): N 118.275 118.275 117.289 0.986 RESID 6 (V): HA 3.934 3.934 3.679 0.255 RESID 6 (V): C 176.487 176.487 177.255 -0.768 RESID 6 (V): CA 64.462 64.462 65.365 -0.903 RESID 6 (V): CB 31.983 31.983 31.215 0.768 RESID 6 (V): H 7.930 7.930 7.414 0.516 RESID 7 (T): N 111.175 111.175 114.085 -2.910 RESID 7 (T): HA 4.212 4.212 4.145 0.067 RESID 7 (T): C 175.536 175.536 176.614 -1.078 RESID 7 (T): CA 64.289 64.289 65.890 -1.601 RESID 7 (T): CB 68.479 68.479 68.301 0.178 RESID 7 (T): H 7.814 7.814 8.131 -0.317 RESID 8 (D): N 121.151 121.151 122.117 -0.966 RESID 8 (D): HA 4.446 4.446 4.336 0.110 RESID 8 (D): CA 56.017 56.017 56.017 -0.000 RESID 8 (D): CB 40.695 40.695 40.515 0.180 RESID 8 (D): H 8.006 8.006 7.581 0.425 RESID 9 (Y): N 117.806 117.806 117.911 -0.105 RESID 9 (Y): HA 4.341 4.341 4.330 0.011 RESID 9 (Y): C 176.025 176.025 176.547 -0.522 RESID 9 (Y): CA 59.525 59.525 59.897 -0.372 RESID 9 (Y): CB 39.333 39.333 38.916 0.417 RESID 9 (Y): H 7.726 7.726 7.387 0.339 RESID 10 (L): N 116.985 116.985 121.214 -4.229 RESID 10 (L): HA 4.277 4.277 4.426 -0.149 RESID 10 (L): C 175.391 175.391 175.407 -0.016 RESID 10 (L): CA 54.693 54.693 54.399 0.294 RESID 10 (L): CB 43.009 43.009 41.367 1.642 RESID 10 (L): H 7.514 7.514 7.159 0.355 RESID 11 (D): N 120.049 120.049 120.111 -0.062 RESID 11 (D): HA 4.516 4.516 4.764 -0.248 RESID 11 (D): CA 53.877 53.877 53.789 0.088 RESID 11 (D): CB 40.610 40.610 42.760 -2.150 RESID 11 (D): H 7.978 7.978 7.346 0.632 RESID 12 (V): N 118.837 118.837 125.886 -7.049 RESID 12 (V): CA 59.819 59.819 58.077 1.742 RESID 12 (V): H 7.780 7.780 8.206 -0.426 RESID 13 (P): HA 4.080 4.080 4.683 -0.603 RESID 13 (P): CA 63.373 63.373 62.884 0.489 RESID 13 (P): CB 31.965 31.965 32.695 -0.730 RESID 14 (S): N 117.102 117.102 117.985 -0.883 RESID 14 (S): HA 4.080 4.080 4.096 -0.016 RESID 14 (S): CA 61.149 61.149 60.425 0.724 RESID 14 (S): H 8.631 8.631 8.629 0.002 RESID 15 (N): N 118.240 118.240 120.459 -2.219 RESID 15 (N): HA 4.504 4.504 4.470 0.034 RESID 15 (N): C 176.447 176.447 177.101 -0.654 RESID 15 (N): CA 55.409 55.409 55.764 -0.355 RESID 15 (N): CB 37.458 37.458 37.751 -0.293 RESID 15 (N): H 8.500 8.500 8.408 0.092 RESID 16 (I): N 118.674 118.674 119.227 -0.553 RESID 16 (I): HA 3.985 3.985 3.873 0.112 RESID 16 (I): C 176.784 176.784 176.839 -0.055 RESID 16 (I): CA 62.338 62.338 64.066 -1.728 RESID 16 (I): CB 37.645 37.645 37.901 -0.256 RESID 16 (I): H 7.499 7.499 7.706 -0.207 RESID 17 (A): N 123.146 123.146 122.296 0.850 RESID 17 (A): HA 3.906 3.906 4.117 -0.211 RESID 17 (A): C 178.295 178.295 179.078 -0.783 RESID 17 (A): CA 55.267 55.267 54.882 0.385 RESID 17 (A): CB 18.538 18.538 18.257 0.281 RESID 17 (A): H 8.154 8.154 7.960 0.194 RESID 18 (K): N 113.996 113.996 119.136 -5.140 RESID 18 (K): HA 3.949 3.949 4.230 -0.281 RESID 18 (K): C 177.195 177.195 178.078 -0.883 RESID 18 (K): CA 59.407 59.407 58.607 0.800 RESID 18 (K): CB 32.787 32.787 32.803 -0.016 RESID 18 (K): H 7.867 7.867 7.562 0.305 RESID 19 (I): N 115.051 115.051 119.637 -4.586 RESID 19 (I): HA 4.050 4.050 3.860 0.190 RESID 19 (I): C 175.727 175.727 177.280 -1.553 RESID 19 (I): CA 62.912 62.912 64.013 -1.101 RESID 19 (I): CB 38.712 38.712 38.383 0.329 RESID 19 (I): H 7.395 7.395 7.594 -0.199 RESID 20 (I): N 113.857 113.857 120.151 -6.294 RESID 20 (I): CA 62.423 62.423 63.645 -1.222 RESID 20 (I): CB 38.872 38.872 38.316 0.556 RESID 20 (I): H 7.468 7.468 7.481 -0.013 RESID 21 (I): HA 3.863 3.863 3.935 -0.072 RESID 21 (I): C 176.210 176.210 177.750 -1.540 RESID 21 (I): CA 64.096 64.096 64.424 -0.328 RESID 22 (G): N 106.975 106.975 109.623 -2.648 RESID 22 (G): CA 48.239 48.239 48.527 -0.288 RESID 22 (G): H 8.473 8.473 7.780 0.693 RESID 23 (P): C 177.086 177.086 178.434 -1.348 RESID 23 (P): CA 65.877 65.877 65.502 0.375 RESID 23 (P): CB 32.062 32.062 31.360 0.702 RESID 24 (L): N 115.805 115.805 118.277 -2.472 RESID 24 (L): HA 4.087 4.087 4.177 -0.090 RESID 24 (L): C 178.191 178.191 178.986 -0.795 RESID 24 (L): CA 58.482 58.482 57.826 0.656 RESID 24 (L): CB 41.967 41.967 41.885 0.082 RESID 24 (L): H 7.855 7.855 7.661 0.194 RESID 25 (I): N 118.715 118.715 120.509 -1.794 RESID 25 (I): HA 3.723 3.723 3.688 0.035 RESID 25 (I): C 177.615 177.615 178.401 -0.786 RESID 25 (I): CA 65.390 65.390 64.944 0.446 RESID 25 (I): CB 37.068 37.068 36.818 0.250 RESID 25 (I): H 8.373 8.373 8.597 -0.224 RESID 26 (F): N 118.782 118.782 119.590 -0.808 RESID 26 (F): HA 3.982 3.982 4.173 -0.191 RESID 26 (F): CA 62.503 62.503 62.434 0.069 RESID 26 (F): CB 39.069 39.069 37.988 1.081 RESID 26 (F): H 8.191 8.191 7.907 0.284 RESID 27 (V): N 118.263 118.263 119.440 -1.177 RESID 27 (V): HA 3.462 3.462 3.626 -0.164 RESID 27 (V): C 178.431 178.431 177.752 0.679 RESID 27 (V): CA 67.240 67.240 66.226 1.014 RESID 27 (V): CB 31.106 31.106 31.395 -0.288 RESID 27 (V): H 8.530 8.530 7.858 0.672 RESID 28 (F): N 122.020 122.020 121.148 0.872 RESID 28 (F): HA 4.165 4.165 4.239 -0.074 RESID 28 (F): C 176.323 176.323 177.524 -1.201 RESID 28 (F): CA 61.738 61.738 62.560 -0.822 RESID 28 (F): CB 39.182 39.182 39.340 -0.158 RESID 28 (F): H 8.572 8.572 8.373 0.199 RESID 29 (L): N 118.508 118.508 119.587 -1.079 RESID 29 (L): HA 3.712 3.712 4.085 -0.373 RESID 29 (L): C 178.103 178.103 179.325 -1.222 RESID 29 (L): CA 58.171 58.171 58.060 0.111 RESID 29 (L): CB 41.995 41.995 40.892 1.103 RESID 29 (L): H 8.631 8.631 8.452 0.179 RESID 30 (F): N 117.713 117.713 119.154 -1.441 RESID 30 (F): HA 3.859 3.859 4.216 -0.357 RESID 30 (F): CA 61.654 61.654 60.523 1.131 RESID 30 (F): CB 38.855 38.855 38.298 0.557 RESID 30 (F): H 8.701 8.701 8.263 0.438 RESID 31 (S): N 115.131 115.131 115.749 -0.618 RESID 31 (S): HA 3.933 3.933 4.184 -0.251 RESID 31 (S): C 175.646 175.646 176.892 -1.246 RESID 31 (S): CA 63.631 63.631 61.678 1.954 RESID 31 (S): CB 62.767 62.767 63.016 -0.249 RESID 31 (S): H 8.137 8.137 8.345 -0.208 RESID 32 (V): N 120.892 120.892 121.815 -0.923 RESID 32 (V): HA 3.461 3.461 3.606 -0.145 RESID 32 (V): C 178.552 178.552 177.910 0.642 RESID 32 (V): CA 66.397 66.397 66.248 0.149 RESID 32 (V): CB 31.352 31.352 31.283 0.069 RESID 32 (V): H 7.820 7.820 7.874 -0.054 RESID 33 (V): N 121.892 121.892 120.391 1.501 RESID 33 (V): HA 3.403 3.403 3.639 -0.236 RESID 33 (V): C 177.129 177.129 178.254 -1.125 RESID 33 (V): CA 67.702 67.702 66.420 1.282 RESID 33 (V): CB 31.405 31.405 31.223 0.182 RESID 33 (V): H 8.061 8.061 7.440 0.621 RESID 34 (I): N 117.742 117.742 119.088 -1.346 RESID 34 (I): HA 3.566 3.566 3.642 -0.076 RESID 34 (I): C 178.041 178.041 178.297 -0.256 RESID 34 (I): CA 64.340 64.340 64.739 -0.399 RESID 34 (I): CB 36.429 36.429 36.999 -0.570 RESID 34 (I): H 8.285 8.285 7.998 0.287 RESID 35 (G): N 107.221 107.221 108.595 -1.374 RESID 35 (G): C 174.842 174.842 175.843 -1.001 RESID 35 (G): CA 47.696 47.696 47.138 0.558 RESID 35 (G): H 8.676 8.676 7.774 0.902 RESID 36 (S): N 117.895 117.895 117.103 0.792 RESID 36 (S): HA 4.080 4.080 4.281 -0.201 RESID 36 (S): C 175.749 175.749 176.671 -0.922 RESID 36 (S): CA 63.895 63.895 60.992 2.903 RESID 36 (S): CB 63.038 63.038 63.173 -0.135 RESID 36 (S): H 8.185 8.185 7.679 0.506 RESID 37 (I): N 122.412 122.412 121.590 0.822 RESID 37 (I): HA 3.650 3.650 3.898 -0.248 RESID 37 (I): C 177.436 177.436 177.849 -0.413 RESID 37 (I): CA 66.079 66.079 63.706 2.373 RESID 37 (I): CB 37.947 37.947 37.313 0.634 RESID 37 (I): H 7.971 7.971 8.033 -0.062 RESID 38 (Y): N 119.517 119.517 121.947 -2.430 RESID 38 (Y): HA 4.167 4.167 4.087 0.080 RESID 38 (Y): C 176.818 176.818 177.690 -0.872 RESID 38 (Y): CA 62.452 62.452 62.055 0.397 RESID 38 (Y): CB 38.266 38.266 38.029 0.237 RESID 38 (Y): H 8.450 8.450 8.053 0.397 RESID 39 (L): N 117.459 117.459 119.470 -2.011 RESID 39 (L): HA 3.697 3.697 4.002 -0.305 RESID 39 (L): C 178.873 178.873 179.243 -0.370 RESID 39 (L): CA 57.930 57.930 58.510 -0.580 RESID 39 (L): CB 42.161 42.161 41.806 0.354 RESID 39 (L): H 8.369 8.369 7.795 0.574 RESID 40 (F): N 118.068 118.068 118.971 -0.903 RESID 40 (F): C 177.002 177.002 177.401 -0.399 RESID 40 (F): CA 61.209 61.209 61.163 0.046 RESID 40 (F): CB 35.567 35.567 39.076 -3.509 RESID 40 (F): H 8.317 8.317 8.283 0.034 RESID 41 (L): N 117.738 117.738 118.229 -0.491 RESID 41 (L): HA 3.981 3.981 3.957 0.024 RESID 41 (L): C 177.917 177.917 177.636 0.281 RESID 41 (L): CA 56.741 56.741 56.209 0.533 RESID 41 (L): CB 42.355 42.355 40.503 1.852 RESID 41 (L): H 8.309 8.309 7.833 0.476 RESID 42 (R): N 118.199 118.199 117.532 0.667 RESID 42 (R): HA 4.011 4.011 4.291 -0.280 RESID 42 (R): CA 57.096 57.096 56.177 0.919 RESID 42 (R): CB 29.875 29.875 30.393 -0.518 RESID 42 (R): H 7.957 7.957 7.417 0.540 RESID 43 (K): N 119.027 119.027 120.300 -1.273 RESID 43 (K): HA 4.174 4.174 4.072 0.102 RESID 43 (K): C 176.558 176.558 177.146 -0.588 RESID 43 (K): CA 56.430 56.430 57.603 -1.173 RESID 43 (K): CB 32.576 32.576 31.678 0.898 RESID 43 (K): H 7.799 7.799 7.367 0.432 RESID 44 (R): N 120.558 120.558 118.305 2.253 RESID 44 (R): HA 4.172 4.172 4.068 0.104 RESID 44 (R): C 175.813 175.813 176.125 -0.312 RESID 44 (R): CA 56.216 56.216 57.457 -1.241 RESID 44 (R): CB 30.658 30.658 30.625 0.033 RESID 44 (R): H 7.727 7.727 8.079 -0.352 RESID 45 (Q): N 122.179 122.179 117.037 5.142 RESID 45 (Q): C 173.795 173.795 173.651 0.144 RESID 45 (Q): CA 53.615 53.615 52.773 0.842 RESID 45 (Q): CB 29.002 29.002 28.152 0.850 RESID 45 (Q): H 8.141 8.141 7.602 0.539 RESID 46 (P): HA 4.382 4.382 4.227 0.155 RESID 46 (P): C 176.477 176.477 177.323 -0.846 RESID 46 (P): CA 63.247 63.247 62.892 0.355 RESID 46 (P): CB 32.072 32.072 32.153 -0.081 RESID 47 (D): N 120.424 120.424 121.769 -1.345 RESID 47 (D): HA 4.586 4.586 4.384 0.202 RESID 47 (D): C 176.316 176.316 176.214 0.102 RESID 47 (D): CA 54.356 54.356 53.980 0.376 RESID 47 (D): CB 41.547 41.547 39.856 1.691 RESID 47 (D): H 8.333 8.333 8.547 -0.214 RESID 48 (G): N 108.892 108.892 108.835 0.057 RESID 48 (G): C 171.778 171.778 172.942 -1.164 RESID 48 (G): CA 44.630 44.630 44.227 0.403 RESID 48 (G): H 8.063 8.063 8.193 -0.130 RESID 49 (P): HA 4.371 4.371 4.556 -0.185 RESID 49 (P): C 177.077 177.077 176.270 0.807 RESID 49 (P): CA 63.235 63.235 62.403 0.832 RESID 49 (P): CB 32.148 32.148 32.450 -0.302 RESID 50 (L): N 121.757 121.757 114.111 7.646 RESID 50 (L): HA 4.245 4.245 4.678 -0.433 RESID 50 (L): C 177.320 177.320 177.055 0.265 RESID 50 (L): CA 55.264 55.264 54.134 1.130 RESID 50 (L): CB 42.248 42.248 41.099 1.149 RESID 50 (L): H 8.263 8.263 8.061 0.202 RESID 51 (E): N 121.007 121.007 122.142 -1.135 RESID 51 (E): CA 56.531 56.531 58.862 -2.331 RESID 51 (E): CB 30.370 30.370 29.774 0.596 RESID 51 (E): H 8.166 8.166 8.719 -0.553 N HA C CA CB H RESID 3 (Y): -3.607 0.038 -2.173 -0.991 0.469 -0.304 RESID 4 (F): -1.057 0.352 -2.349 -2.440 0.743 -0.865 RESID 5 (Y): 0.802 0.460 -1.686 -4.006 -0.092 -0.485 RESID 6 (V): 0.986 0.255 -0.768 -0.903 0.768 0.516 RESID 7 (T): -2.910 0.067 -1.078 -1.601 0.178 -0.317 RESID 8 (D): -0.966 0.110 ----- -0.000 0.180 0.425 RESID 9 (Y): -0.105 0.011 -0.522 -0.372 0.417 0.339 RESID 10 (L): -4.229 -0.149 -0.016 0.294 1.642 0.355 RESID 11 (D): -0.062 -0.248 ----- 0.088 -2.150 0.632 RESID 12 (V): -7.049 ----- ----- 1.742 ----- -0.426 RESID 13 (P): ----- -0.603 ----- 0.489 -0.730 ----- RESID 14 (S): -0.883 -0.016 ----- 0.724 ----- 0.002 RESID 15 (N): -2.219 0.034 -0.654 -0.355 -0.293 0.092 RESID 16 (I): -0.553 0.112 -0.055 -1.728 -0.256 -0.207 RESID 17 (A): 0.850 -0.211 -0.783 0.385 0.281 0.194 RESID 18 (K): -5.140 -0.281 -0.883 0.800 -0.016 0.305 RESID 19 (I): -4.586 0.190 -1.553 -1.101 0.329 -0.199 RESID 20 (I): -6.294 ----- ----- -1.222 0.556 -0.013 RESID 21 (I): ----- -0.072 -1.540 -0.328 ----- ----- RESID 22 (G): -2.648 ----- ----- -0.288 ----- 0.693 RESID 23 (P): ----- ----- -1.348 0.375 0.702 ----- RESID 24 (L): -2.472 -0.090 -0.795 0.656 0.082 0.194 RESID 25 (I): -1.794 0.035 -0.786 0.446 0.250 -0.224 RESID 26 (F): -0.808 -0.191 ----- 0.069 1.081 0.284 RESID 27 (V): -1.177 -0.164 0.679 1.014 -0.288 0.672 RESID 28 (F): 0.872 -0.074 -1.201 -0.822 -0.158 0.199 RESID 29 (L): -1.079 -0.373 -1.222 0.111 1.103 0.179 RESID 30 (F): -1.441 -0.357 ----- 1.131 0.557 0.438 RESID 31 (S): -0.618 -0.251 -1.246 1.954 -0.249 -0.208 RESID 32 (V): -0.923 -0.145 0.642 0.149 0.069 -0.054 RESID 33 (V): 1.501 -0.236 -1.125 1.282 0.182 0.621 RESID 34 (I): -1.346 -0.076 -0.256 -0.399 -0.570 0.287 RESID 35 (G): -1.374 ----- -1.001 0.558 ----- 0.902 RESID 36 (S): 0.792 -0.201 -0.922 2.903 -0.135 0.506 RESID 37 (I): 0.822 -0.248 -0.413 2.373 0.634 -0.062 RESID 38 (Y): -2.430 0.080 -0.872 0.397 0.237 0.397 RESID 39 (L): -2.011 -0.305 -0.370 -0.580 0.354 0.574 RESID 40 (F): -0.903 ----- -0.399 0.046 -3.509 0.034 RESID 41 (L): -0.491 0.024 0.281 0.533 1.852 0.476 RESID 42 (R): 0.667 -0.280 ----- 0.919 -0.518 0.540 RESID 43 (K): -1.273 0.102 -0.588 -1.173 0.898 0.432 RESID 44 (R): 2.253 0.104 -0.312 -1.241 0.033 -0.352 RESID 45 (Q): 5.142 ----- 0.144 0.842 0.850 0.539 RESID 46 (P): ----- 0.155 -0.846 0.355 -0.081 ----- RESID 47 (D): -1.345 0.202 0.102 0.376 1.691 -0.214 RESID 48 (G): 0.057 ----- -1.164 0.403 ----- -0.130 RESID 49 (P): ----- -0.185 0.807 0.832 -0.302 ----- RESID 50 (L): 7.646 -0.433 0.265 1.130 1.149 0.202 RESID 51 (E): -1.135 ----- ----- -2.331 0.596 -0.553 DATA CS_STAT_INFO N RMS: 2.684 ppm Count: 45 Average Difference: 0.929 +/- 2.546 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 42 Average Difference: 0.080 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 0.999 ppm Count: 39 Average Difference: 0.692 +/- 0.729 ppm DATA CS_STAT_INFO CA RMS: 1.220 ppm Count: 50 Average Difference: -0.042 +/- 1.232 ppm DATA CS_STAT_INFO CB RMS: 0.914 ppm Count: 44 Average Difference: -0.188 +/- 0.905 ppm DATA CS_STAT_INFO HN RMS: 0.419 ppm Count: 45 Average Difference: -0.131 +/- 0.402 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.734 113.734 115.119 -1.385 RESID 2 (T): HA 4.076 4.076 4.573 -0.497 RESID 2 (T): C 174.729 174.729 175.899 -1.170 RESID 2 (T): CA 63.234 63.234 63.005 0.229 RESID 2 (T): CB 69.247 69.247 68.962 0.285 RESID 2 (T): H 8.100 8.100 8.023 0.077 RESID 3 (Y): N 119.785 119.785 123.393 -3.608 RESID 3 (Y): HA 4.239 4.239 4.349 -0.110 RESID 3 (Y): C 175.468 175.468 177.474 -2.006 RESID 3 (Y): CA 59.361 59.361 58.818 0.543 RESID 3 (Y): CB 38.536 38.536 37.880 0.656 RESID 3 (Y): H 7.911 7.911 8.324 -0.413 RESID 4 (F): N 117.223 117.223 119.272 -2.049 RESID 4 (F): HA 4.440 4.440 4.111 0.329 RESID 4 (F): C 174.872 174.872 177.355 -2.483 RESID 4 (F): CA 58.593 58.593 61.562 -2.969 RESID 4 (F): CB 39.220 39.220 38.562 0.658 RESID 4 (F): H 7.634 7.634 8.523 -0.889 RESID 5 (Y): N 118.715 118.715 118.047 0.668 RESID 5 (Y): HA 4.539 4.539 4.269 0.270 RESID 5 (Y): C 176.539 176.539 177.877 -1.338 RESID 5 (Y): CA 58.768 58.768 61.460 -2.692 RESID 5 (Y): CB 38.267 38.267 39.163 -0.896 RESID 5 (Y): H 7.877 7.877 7.918 -0.041 RESID 6 (V): N 118.275 118.275 119.099 -0.824 RESID 6 (V): HA 3.934 3.934 3.574 0.360 RESID 6 (V): C 176.487 176.487 178.033 -1.546 RESID 6 (V): CA 64.462 64.462 65.567 -1.105 RESID 6 (V): CB 31.983 31.983 30.726 1.257 RESID 6 (V): H 7.930 7.930 7.955 -0.025 RESID 7 (T): N 111.175 111.175 113.289 -2.114 RESID 7 (T): HA 4.212 4.212 4.126 0.086 RESID 7 (T): C 175.536 175.536 175.477 0.059 RESID 7 (T): CA 64.289 64.289 65.146 -0.857 RESID 7 (T): CB 68.479 68.479 68.194 0.285 RESID 7 (T): H 7.814 7.814 8.524 -0.710 RESID 8 (D): N 121.151 121.151 121.574 -0.423 RESID 8 (D): HA 4.446 4.446 4.468 -0.022 RESID 8 (D): CA 56.017 56.017 56.260 -0.243 RESID 8 (D): CB 40.695 40.695 40.588 0.107 RESID 8 (D): H 8.006 8.006 7.859 0.147 RESID 9 (Y): N 117.806 117.806 119.832 -2.026 RESID 9 (Y): HA 4.341 4.341 4.237 0.104 RESID 9 (Y): C 176.025 176.025 176.863 -0.838 RESID 9 (Y): CA 59.525 59.525 60.559 -1.034 RESID 9 (Y): CB 39.333 39.333 39.059 0.274 RESID 9 (Y): H 7.726 7.726 7.454 0.272 RESID 10 (L): N 116.985 116.985 118.920 -1.935 RESID 10 (L): HA 4.277 4.277 4.362 -0.085 RESID 10 (L): C 175.391 175.391 176.068 -0.677 RESID 10 (L): CA 54.693 54.693 54.755 -0.062 RESID 10 (L): CB 43.009 43.009 40.768 2.241 RESID 10 (L): H 7.514 7.514 7.780 -0.266 RESID 11 (D): N 120.049 120.049 120.009 0.040 RESID 11 (D): HA 4.516 4.516 4.680 -0.164 RESID 11 (D): CA 53.877 53.877 52.723 1.154 RESID 11 (D): CB 40.610 40.610 43.639 -3.029 RESID 11 (D): H 7.978 7.978 7.310 0.668 RESID 12 (V): N 118.837 118.837 125.421 -6.584 RESID 12 (V): CA 59.819 59.819 60.413 -0.594 RESID 12 (V): H 7.780 7.780 8.222 -0.442 RESID 13 (P): HA 4.080 4.080 4.377 -0.297 RESID 13 (P): CA 63.373 63.373 63.213 0.160 RESID 13 (P): CB 31.965 31.965 32.155 -0.190 RESID 14 (S): N 117.102 117.102 118.947 -1.845 RESID 14 (S): HA 4.080 4.080 4.104 -0.024 RESID 14 (S): CA 61.149 61.149 59.766 1.383 RESID 14 (S): H 8.631 8.631 8.916 -0.285 RESID 15 (N): N 118.240 118.240 120.410 -2.170 RESID 15 (N): HA 4.504 4.504 4.452 0.053 RESID 15 (N): C 176.447 176.447 176.822 -0.375 RESID 15 (N): CA 55.409 55.409 55.971 -0.562 RESID 15 (N): CB 37.458 37.458 38.185 -0.727 RESID 15 (N): H 8.500 8.500 8.244 0.256 RESID 16 (I): N 118.674 118.674 119.413 -0.739 RESID 16 (I): HA 3.985 3.985 3.900 0.085 RESID 16 (I): C 176.784 176.784 176.764 0.020 RESID 16 (I): CA 62.338 62.338 63.624 -1.286 RESID 16 (I): CB 37.645 37.645 37.702 -0.057 RESID 16 (I): H 7.499 7.499 7.633 -0.134 RESID 17 (A): N 123.146 123.146 122.472 0.674 RESID 17 (A): HA 3.906 3.906 4.121 -0.215 RESID 17 (A): C 178.295 178.295 179.000 -0.705 RESID 17 (A): CA 55.267 55.267 54.973 0.294 RESID 17 (A): CB 18.538 18.538 18.331 0.207 RESID 17 (A): H 8.154 8.154 8.124 0.030 RESID 18 (K): N 113.996 113.996 119.103 -5.107 RESID 18 (K): HA 3.949 3.949 4.230 -0.281 RESID 18 (K): C 177.195 177.195 178.078 -0.883 RESID 18 (K): CA 59.407 59.407 58.669 0.738 RESID 18 (K): CB 32.787 32.787 33.058 -0.271 RESID 18 (K): H 7.867 7.867 7.503 0.364 RESID 19 (I): N 115.051 115.051 119.271 -4.220 RESID 19 (I): HA 4.050 4.050 3.851 0.199 RESID 19 (I): C 175.727 175.727 177.561 -1.834 RESID 19 (I): CA 62.912 62.912 63.898 -0.986 RESID 19 (I): CB 38.712 38.712 38.237 0.475 RESID 19 (I): H 7.395 7.395 7.713 -0.318 RESID 20 (I): N 113.857 113.857 120.140 -6.283 RESID 20 (I): CA 62.423 62.423 63.725 -1.302 RESID 20 (I): CB 38.872 38.872 38.256 0.616 RESID 20 (I): H 7.468 7.468 7.512 -0.044 RESID 21 (I): HA 3.863 3.863 3.947 -0.084 RESID 21 (I): C 176.210 176.210 177.966 -1.756 RESID 21 (I): CA 64.096 64.096 64.271 -0.175 RESID 22 (G): N 106.975 106.975 109.445 -2.470 RESID 22 (G): CA 48.239 48.239 48.524 -0.285 RESID 22 (G): H 8.473 8.473 8.069 0.404 RESID 23 (P): C 177.086 177.086 178.078 -0.992 RESID 23 (P): CA 65.877 65.877 65.173 0.704 RESID 23 (P): CB 32.062 32.062 31.388 0.674 RESID 24 (L): N 115.805 115.805 118.831 -3.026 RESID 24 (L): HA 4.087 4.087 4.263 -0.176 RESID 24 (L): C 178.191 178.191 178.364 -0.173 RESID 24 (L): CA 58.482 58.482 57.512 0.970 RESID 24 (L): CB 41.967 41.967 42.272 -0.305 RESID 24 (L): H 7.855 7.855 8.155 -0.300 RESID 25 (I): N 118.715 118.715 120.611 -1.896 RESID 25 (I): HA 3.723 3.723 3.725 -0.002 RESID 25 (I): C 177.615 177.615 178.421 -0.806 RESID 25 (I): CA 65.390 65.390 65.543 -0.153 RESID 25 (I): CB 37.068 37.068 37.529 -0.461 RESID 25 (I): H 8.373 8.373 8.449 -0.076 RESID 26 (F): N 118.782 118.782 118.576 0.206 RESID 26 (F): HA 3.982 3.982 4.320 -0.338 RESID 26 (F): CA 62.503 62.503 61.202 1.301 RESID 26 (F): CB 39.069 39.069 38.021 1.048 RESID 26 (F): H 8.191 8.191 8.010 0.181 RESID 27 (V): N 118.263 118.263 119.703 -1.440 RESID 27 (V): HA 3.462 3.462 3.695 -0.233 RESID 27 (V): C 178.431 178.431 178.227 0.204 RESID 27 (V): CA 67.240 67.240 66.602 0.638 RESID 27 (V): CB 31.106 31.106 31.357 -0.251 RESID 27 (V): H 8.530 8.530 7.611 0.919 RESID 28 (F): N 122.020 122.020 120.826 1.194 RESID 28 (F): HA 4.165 4.165 4.315 -0.150 RESID 28 (F): C 176.323 176.323 177.822 -1.499 RESID 28 (F): CA 61.738 61.738 62.322 -0.584 RESID 28 (F): CB 39.182 39.182 39.038 0.144 RESID 28 (F): H 8.572 8.572 8.294 0.278 RESID 29 (L): N 118.508 118.508 119.948 -1.440 RESID 29 (L): HA 3.712 3.712 4.043 -0.331 RESID 29 (L): C 178.103 178.103 178.686 -0.583 RESID 29 (L): CA 58.171 58.171 57.715 0.456 RESID 29 (L): CB 41.995 41.995 41.993 0.002 RESID 29 (L): H 8.631 8.631 7.874 0.757 RESID 30 (F): N 117.713 117.713 120.313 -2.600 RESID 30 (F): HA 3.859 3.859 4.181 -0.322 RESID 30 (F): CA 61.654 61.654 61.499 0.154 RESID 30 (F): CB 38.855 38.855 39.348 -0.493 RESID 30 (F): H 8.701 8.701 8.374 0.327 RESID 31 (S): N 115.131 115.131 115.179 -0.048 RESID 31 (S): HA 3.933 3.933 4.088 -0.155 RESID 31 (S): C 175.646 175.646 176.657 -1.011 RESID 31 (S): CA 63.631 63.631 61.697 1.934 RESID 31 (S): CB 62.767 62.767 62.751 0.016 RESID 31 (S): H 8.137 8.137 8.504 -0.367 RESID 32 (V): N 120.892 120.892 121.316 -0.424 RESID 32 (V): HA 3.461 3.461 3.768 -0.307 RESID 32 (V): C 178.552 178.552 177.462 1.090 RESID 32 (V): CA 66.397 66.397 66.117 0.280 RESID 32 (V): CB 31.352 31.352 31.577 -0.225 RESID 32 (V): H 7.820 7.820 7.701 0.119 RESID 33 (V): N 121.892 121.892 120.831 1.061 RESID 33 (V): HA 3.403 3.403 3.671 -0.268 RESID 33 (V): C 177.129 177.129 178.378 -1.249 RESID 33 (V): CA 67.702 67.702 66.432 1.270 RESID 33 (V): CB 31.405 31.405 31.325 0.080 RESID 33 (V): H 8.061 8.061 7.364 0.697 RESID 34 (I): N 117.742 117.742 118.633 -0.891 RESID 34 (I): HA 3.566 3.566 3.767 -0.201 RESID 34 (I): C 178.041 178.041 177.665 0.376 RESID 34 (I): CA 64.340 64.340 63.746 0.594 RESID 34 (I): CB 36.429 36.429 37.358 -0.929 RESID 34 (I): H 8.285 8.285 7.468 0.817 RESID 35 (G): N 107.221 107.221 108.512 -1.291 RESID 35 (G): C 174.842 174.842 176.080 -1.238 RESID 35 (G): CA 47.696 47.696 47.106 0.590 RESID 35 (G): H 8.676 8.676 7.711 0.965 RESID 36 (S): N 117.895 117.895 118.139 -0.244 RESID 36 (S): HA 4.080 4.080 4.239 -0.159 RESID 36 (S): C 175.749 175.749 176.569 -0.820 RESID 36 (S): CA 63.895 63.895 61.225 2.670 RESID 36 (S): CB 63.038 63.038 63.154 -0.116 RESID 36 (S): H 8.185 8.185 8.092 0.093 RESID 37 (I): N 122.412 122.412 121.893 0.519 RESID 37 (I): HA 3.650 3.650 4.049 -0.399 RESID 37 (I): C 177.436 177.436 177.750 -0.314 RESID 37 (I): CA 66.079 66.079 64.313 1.766 RESID 37 (I): CB 37.947 37.947 38.233 -0.286 RESID 37 (I): H 7.971 7.971 7.772 0.199 RESID 38 (Y): N 119.517 119.517 120.494 -0.977 RESID 38 (Y): HA 4.167 4.167 4.125 0.042 RESID 38 (Y): C 176.818 176.818 178.063 -1.245 RESID 38 (Y): CA 62.452 62.452 62.203 0.249 RESID 38 (Y): CB 38.266 38.266 38.158 0.108 RESID 38 (Y): H 8.450 8.450 7.881 0.569 RESID 39 (L): N 117.459 117.459 120.389 -2.930 RESID 39 (L): HA 3.697 3.697 3.852 -0.155 RESID 39 (L): C 178.873 178.873 179.091 -0.218 RESID 39 (L): CA 57.930 57.930 58.027 -0.097 RESID 39 (L): CB 42.161 42.161 41.659 0.502 RESID 39 (L): H 8.369 8.369 7.901 0.468 RESID 40 (F): N 118.068 118.068 117.253 0.815 RESID 40 (F): C 177.002 177.002 178.050 -1.048 RESID 40 (F): CA 61.209 61.209 61.737 -0.528 RESID 40 (F): CB 35.567 35.567 38.502 -2.935 RESID 40 (F): H 8.317 8.317 8.118 0.199 RESID 41 (L): N 117.738 117.738 118.335 -0.597 RESID 41 (L): HA 3.981 3.981 4.148 -0.167 RESID 41 (L): C 177.917 177.917 177.311 0.606 RESID 41 (L): CA 56.741 56.741 56.501 0.241 RESID 41 (L): CB 42.355 42.355 41.531 0.824 RESID 41 (L): H 8.309 8.309 8.287 0.022 RESID 42 (R): N 118.199 118.199 117.533 0.666 RESID 42 (R): HA 4.011 4.011 4.333 -0.322 RESID 42 (R): CA 57.096 57.096 56.972 0.124 RESID 42 (R): CB 29.875 29.875 30.621 -0.746 RESID 42 (R): H 7.957 7.957 7.576 0.381 RESID 43 (K): N 119.027 119.027 119.961 -0.934 RESID 43 (K): HA 4.174 4.174 4.287 -0.113 RESID 43 (K): C 176.558 176.558 175.338 1.220 RESID 43 (K): CA 56.430 56.430 55.607 0.823 RESID 43 (K): CB 32.576 32.576 32.135 0.441 RESID 43 (K): H 7.799 7.799 7.392 0.407 RESID 44 (R): N 120.558 120.558 116.899 3.659 RESID 44 (R): HA 4.172 4.172 3.998 0.174 RESID 44 (R): C 175.813 175.813 176.415 -0.602 RESID 44 (R): CA 56.216 56.216 57.034 -0.818 RESID 44 (R): CB 30.658 30.658 27.072 3.587 RESID 44 (R): H 7.727 7.727 8.130 -0.403 RESID 45 (Q): N 122.179 122.179 119.446 2.733 RESID 45 (Q): C 173.795 173.795 176.227 -2.432 RESID 45 (Q): CA 53.615 53.615 58.299 -4.684 RESID 45 (Q): CB 29.002 29.002 28.709 0.293 RESID 45 (Q): H 8.141 8.141 8.595 -0.454 RESID 46 (P): HA 4.382 4.382 4.418 -0.036 RESID 46 (P): C 176.477 176.477 176.131 0.346 RESID 46 (P): CA 63.247 63.247 63.002 0.245 RESID 46 (P): CB 32.072 32.072 30.036 2.036 RESID 47 (D): N 120.424 120.424 122.777 -2.353 RESID 47 (D): HA 4.586 4.586 4.472 0.114 RESID 47 (D): C 176.316 176.316 175.781 0.535 RESID 47 (D): CA 54.356 54.356 54.440 -0.084 RESID 47 (D): CB 41.547 41.547 39.661 1.886 RESID 47 (D): H 8.333 8.333 8.180 0.153 RESID 48 (G): N 108.892 108.892 108.264 0.628 RESID 48 (G): C 171.778 171.778 171.951 -0.173 RESID 48 (G): CA 44.630 44.630 44.421 0.209 RESID 48 (G): H 8.063 8.063 7.939 0.124 RESID 49 (P): HA 4.371 4.371 4.623 -0.252 RESID 49 (P): C 177.077 177.077 176.735 0.342 RESID 49 (P): CA 63.235 63.235 62.509 0.726 RESID 49 (P): CB 32.148 32.148 32.577 -0.429 RESID 50 (L): N 121.757 121.757 117.187 4.570 RESID 50 (L): HA 4.245 4.245 4.226 0.019 RESID 50 (L): C 177.320 177.320 176.385 0.935 RESID 50 (L): CA 55.264 55.264 55.452 -0.188 RESID 50 (L): CB 42.248 42.248 41.738 0.510 RESID 50 (L): H 8.263 8.263 7.924 0.339 RESID 51 (E): N 121.007 121.007 119.847 1.160 RESID 51 (E): CA 56.531 56.531 56.090 0.441 RESID 51 (E): CB 30.370 30.370 29.502 0.868 RESID 51 (E): H 8.166 8.166 8.012 0.154 N HA C CA CB H RESID 3 (Y): -3.608 -0.110 -2.006 0.543 0.656 -0.413 RESID 4 (F): -2.049 0.329 -2.483 -2.969 0.658 -0.889 RESID 5 (Y): 0.668 0.270 -1.338 -2.692 -0.896 -0.041 RESID 6 (V): -0.824 0.360 -1.546 -1.105 1.257 -0.025 RESID 7 (T): -2.114 0.086 0.059 -0.857 0.285 -0.710 RESID 8 (D): -0.423 -0.022 ----- -0.243 0.107 0.147 RESID 9 (Y): -2.026 0.104 -0.838 -1.034 0.274 0.272 RESID 10 (L): -1.935 -0.085 -0.677 -0.062 2.241 -0.266 RESID 11 (D): 0.040 -0.164 ----- 1.154 -3.029 0.668 RESID 12 (V): -6.584 ----- ----- -0.594 ----- -0.442 RESID 13 (P): ----- -0.297 ----- 0.160 -0.190 ----- RESID 14 (S): -1.845 -0.024 ----- 1.383 ----- -0.285 RESID 15 (N): -2.170 0.053 -0.375 -0.562 -0.727 0.256 RESID 16 (I): -0.739 0.085 0.020 -1.286 -0.057 -0.134 RESID 17 (A): 0.674 -0.215 -0.705 0.294 0.207 0.030 RESID 18 (K): -5.107 -0.281 -0.883 0.738 -0.271 0.364 RESID 19 (I): -4.220 0.199 -1.834 -0.986 0.475 -0.318 RESID 20 (I): -6.283 ----- ----- -1.302 0.616 -0.044 RESID 21 (I): ----- -0.084 -1.756 -0.175 ----- ----- RESID 22 (G): -2.470 ----- ----- -0.285 ----- 0.404 RESID 23 (P): ----- ----- -0.992 0.704 0.674 ----- RESID 24 (L): -3.026 -0.176 -0.173 0.970 -0.305 -0.300 RESID 25 (I): -1.896 -0.002 -0.806 -0.153 -0.461 -0.076 RESID 26 (F): 0.206 -0.338 ----- 1.301 1.048 0.181 RESID 27 (V): -1.440 -0.233 0.204 0.638 -0.251 0.919 RESID 28 (F): 1.194 -0.150 -1.499 -0.584 0.144 0.278 RESID 29 (L): -1.440 -0.331 -0.583 0.456 0.002 0.757 RESID 30 (F): -2.600 -0.322 ----- 0.154 -0.493 0.327 RESID 31 (S): -0.048 -0.155 -1.011 1.934 0.016 -0.367 RESID 32 (V): -0.424 -0.307 1.090 0.280 -0.225 0.119 RESID 33 (V): 1.061 -0.268 -1.249 1.270 0.080 0.697 RESID 34 (I): -0.891 -0.201 0.376 0.594 -0.929 0.817 RESID 35 (G): -1.291 ----- -1.238 0.590 ----- 0.965 RESID 36 (S): -0.244 -0.159 -0.820 2.670 -0.116 0.093 RESID 37 (I): 0.519 -0.399 -0.314 1.766 -0.286 0.199 RESID 38 (Y): -0.977 0.042 -1.245 0.249 0.108 0.569 RESID 39 (L): -2.930 -0.155 -0.218 -0.097 0.502 0.468 RESID 40 (F): 0.815 ----- -1.048 -0.528 -2.935 0.199 RESID 41 (L): -0.597 -0.167 0.606 0.241 0.824 0.022 RESID 42 (R): 0.666 -0.322 ----- 0.124 -0.746 0.381 RESID 43 (K): -0.934 -0.113 1.220 0.823 0.441 0.407 RESID 44 (R): 3.659 0.174 -0.602 -0.818 3.587 -0.403 RESID 45 (Q): 2.733 ----- -2.432 -4.684 0.293 -0.454 RESID 46 (P): ----- -0.036 0.346 0.245 2.036 ----- RESID 47 (D): -2.353 0.114 0.535 -0.084 1.886 0.153 RESID 48 (G): 0.628 ----- -0.173 0.209 ----- 0.124 RESID 49 (P): ----- -0.252 0.342 0.726 -0.429 ----- RESID 50 (L): 4.570 0.019 0.935 -0.188 0.510 0.339 RESID 51 (E): 1.160 ----- ----- 0.441 0.868 0.154 DATA CS_STAT_INFO N RMS: 2.426 ppm Count: 45 Average Difference: 1.028 +/- 2.222 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 42 Average Difference: 0.098 +/- 0.199 ppm DATA CS_STAT_INFO C RMS: 1.104 ppm Count: 39 Average Difference: 0.623 +/- 0.924 ppm DATA CS_STAT_INFO CA RMS: 1.213 ppm Count: 50 Average Difference: 0.008 +/- 1.225 ppm DATA CS_STAT_INFO CB RMS: 1.111 ppm Count: 44 Average Difference: -0.176 +/- 1.110 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 45 Average Difference: -0.116 +/- 0.418 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.734 113.734 116.994 -3.260 RESID 2 (T): HA 4.076 4.076 4.383 -0.307 RESID 2 (T): C 174.729 174.729 175.189 -0.460 RESID 2 (T): CA 63.234 63.234 62.485 0.749 RESID 2 (T): CB 69.247 69.247 69.039 0.208 RESID 2 (T): H 8.100 8.100 8.147 -0.047 RESID 3 (Y): N 119.785 119.785 120.517 -0.732 RESID 3 (Y): HA 4.239 4.239 4.231 0.008 RESID 3 (Y): C 175.468 175.468 175.463 0.005 RESID 3 (Y): CA 59.361 59.361 59.872 -0.511 RESID 3 (Y): CB 38.536 38.536 38.179 0.357 RESID 3 (Y): H 7.911 7.911 8.368 -0.457 RESID 4 (F): N 117.223 117.223 118.585 -1.362 RESID 4 (F): HA 4.440 4.440 4.229 0.211 RESID 4 (F): C 174.872 174.872 177.198 -2.326 RESID 4 (F): CA 58.593 58.593 62.207 -3.614 RESID 4 (F): CB 39.220 39.220 39.381 -0.161 RESID 4 (F): H 7.634 7.634 7.714 -0.080 RESID 5 (Y): N 118.715 118.715 118.762 -0.047 RESID 5 (Y): HA 4.539 4.539 4.572 -0.033 RESID 5 (Y): C 176.539 176.539 178.328 -1.789 RESID 5 (Y): CA 58.768 58.768 61.514 -2.747 RESID 5 (Y): CB 38.267 38.267 38.233 0.034 RESID 5 (Y): H 7.877 7.877 8.109 -0.232 RESID 6 (V): N 118.275 118.275 115.080 3.195 RESID 6 (V): HA 3.934 3.934 3.845 0.089 RESID 6 (V): C 176.487 176.487 176.746 -0.259 RESID 6 (V): CA 64.462 64.462 64.665 -0.203 RESID 6 (V): CB 31.983 31.983 31.496 0.487 RESID 6 (V): H 7.930 7.930 7.650 0.280 RESID 7 (T): N 111.175 111.175 115.215 -4.040 RESID 7 (T): HA 4.212 4.212 4.236 -0.024 RESID 7 (T): C 175.536 175.536 176.071 -0.535 RESID 7 (T): CA 64.289 64.289 65.654 -1.365 RESID 7 (T): CB 68.479 68.479 69.350 -0.871 RESID 7 (T): H 7.814 7.814 7.655 0.159 RESID 8 (D): N 121.151 121.151 122.596 -1.445 RESID 8 (D): HA 4.446 4.446 4.245 0.201 RESID 8 (D): CA 56.017 56.017 56.566 -0.549 RESID 8 (D): CB 40.695 40.695 39.476 1.219 RESID 8 (D): H 8.006 8.006 8.306 -0.300 RESID 9 (Y): N 117.806 117.806 120.700 -2.894 RESID 9 (Y): HA 4.341 4.341 4.230 0.111 RESID 9 (Y): C 176.025 176.025 176.159 -0.134 RESID 9 (Y): CA 59.525 59.525 59.970 -0.445 RESID 9 (Y): CB 39.333 39.333 38.620 0.713 RESID 9 (Y): H 7.726 7.726 7.592 0.134 RESID 10 (L): N 116.985 116.985 120.033 -3.048 RESID 10 (L): HA 4.277 4.277 3.973 0.304 RESID 10 (L): C 175.391 175.391 175.232 0.159 RESID 10 (L): CA 54.693 54.693 54.031 0.662 RESID 10 (L): CB 43.009 43.009 40.996 2.013 RESID 10 (L): H 7.514 7.514 7.231 0.283 RESID 11 (D): N 120.049 120.049 120.487 -0.438 RESID 11 (D): HA 4.516 4.516 4.720 -0.204 RESID 11 (D): CA 53.877 53.877 53.511 0.366 RESID 11 (D): CB 40.610 40.610 43.052 -2.442 RESID 11 (D): H 7.978 7.978 7.223 0.755 RESID 12 (V): N 118.837 118.837 123.848 -5.011 RESID 12 (V): CA 59.819 59.819 59.460 0.359 RESID 12 (V): H 7.780 7.780 8.102 -0.322 RESID 13 (P): HA 4.080 4.080 4.654 -0.574 RESID 13 (P): CA 63.373 63.373 62.659 0.714 RESID 13 (P): CB 31.965 31.965 32.580 -0.615 RESID 14 (S): N 117.102 117.102 118.288 -1.186 RESID 14 (S): HA 4.080 4.080 4.157 -0.077 RESID 14 (S): CA 61.149 61.149 60.440 0.709 RESID 14 (S): H 8.631 8.631 8.841 -0.210 RESID 15 (N): N 118.240 118.240 121.057 -2.817 RESID 15 (N): HA 4.504 4.504 4.419 0.085 RESID 15 (N): C 176.447 176.447 177.080 -0.633 RESID 15 (N): CA 55.409 55.409 55.746 -0.337 RESID 15 (N): CB 37.458 37.458 37.558 -0.100 RESID 15 (N): H 8.500 8.500 8.110 0.390 RESID 16 (I): N 118.674 118.674 118.779 -0.105 RESID 16 (I): HA 3.985 3.985 3.951 0.034 RESID 16 (I): C 176.784 176.784 177.085 -0.301 RESID 16 (I): CA 62.338 62.338 63.701 -1.363 RESID 16 (I): CB 37.645 37.645 37.432 0.213 RESID 16 (I): H 7.499 7.499 7.727 -0.228 RESID 17 (A): N 123.146 123.146 122.915 0.231 RESID 17 (A): HA 3.906 3.906 4.140 -0.234 RESID 17 (A): C 178.295 178.295 179.479 -1.184 RESID 17 (A): CA 55.267 55.267 54.924 0.343 RESID 17 (A): CB 18.538 18.538 18.307 0.231 RESID 17 (A): H 8.154 8.154 8.169 -0.015 RESID 18 (K): N 113.996 113.996 118.977 -4.981 RESID 18 (K): HA 3.949 3.949 4.278 -0.329 RESID 18 (K): C 177.195 177.195 178.112 -0.917 RESID 18 (K): CA 59.407 59.407 58.188 1.219 RESID 18 (K): CB 32.787 32.787 32.986 -0.199 RESID 18 (K): H 7.867 7.867 7.573 0.294 RESID 19 (I): N 115.051 115.051 119.322 -4.271 RESID 19 (I): HA 4.050 4.050 3.914 0.136 RESID 19 (I): C 175.727 175.727 177.510 -1.783 RESID 19 (I): CA 62.912 62.912 63.975 -1.063 RESID 19 (I): CB 38.712 38.712 38.385 0.327 RESID 19 (I): H 7.395 7.395 7.537 -0.142 RESID 20 (I): N 113.857 113.857 120.009 -6.152 RESID 20 (I): CA 62.423 62.423 63.677 -1.254 RESID 20 (I): CB 38.872 38.872 38.330 0.542 RESID 20 (I): H 7.468 7.468 7.697 -0.229 RESID 21 (I): HA 3.863 3.863 4.109 -0.246 RESID 21 (I): C 176.210 176.210 178.050 -1.840 RESID 21 (I): CA 64.096 64.096 62.983 1.113 RESID 22 (G): N 106.975 106.975 109.908 -2.933 RESID 22 (G): CA 48.239 48.239 48.550 -0.311 RESID 22 (G): H 8.473 8.473 7.892 0.581 RESID 23 (P): C 177.086 177.086 178.278 -1.192 RESID 23 (P): CA 65.877 65.877 65.369 0.508 RESID 23 (P): CB 32.062 32.062 31.419 0.643 RESID 24 (L): N 115.805 115.805 118.477 -2.672 RESID 24 (L): HA 4.087 4.087 4.255 -0.168 RESID 24 (L): C 178.191 178.191 178.700 -0.509 RESID 24 (L): CA 58.482 58.482 57.791 0.691 RESID 24 (L): CB 41.967 41.967 42.081 -0.114 RESID 24 (L): H 7.855 7.855 8.303 -0.448 RESID 25 (I): N 118.715 118.715 120.716 -2.001 RESID 25 (I): HA 3.723 3.723 3.606 0.117 RESID 25 (I): C 177.615 177.615 178.098 -0.483 RESID 25 (I): CA 65.390 65.390 65.426 -0.036 RESID 25 (I): CB 37.068 37.068 37.464 -0.396 RESID 25 (I): H 8.373 8.373 8.351 0.022 RESID 26 (F): N 118.782 118.782 120.039 -1.257 RESID 26 (F): HA 3.982 3.982 4.218 -0.236 RESID 26 (F): CA 62.503 62.503 63.014 -0.511 RESID 26 (F): CB 39.069 39.069 38.759 0.310 RESID 26 (F): H 8.191 8.191 7.984 0.207 RESID 27 (V): N 118.263 118.263 119.252 -0.989 RESID 27 (V): HA 3.462 3.462 3.713 -0.251 RESID 27 (V): C 178.431 178.431 177.808 0.623 RESID 27 (V): CA 67.240 67.240 66.449 0.791 RESID 27 (V): CB 31.106 31.106 31.472 -0.366 RESID 27 (V): H 8.530 8.530 7.821 0.709 RESID 28 (F): N 122.020 122.020 121.336 0.684 RESID 28 (F): HA 4.165 4.165 4.392 -0.227 RESID 28 (F): C 176.323 176.323 177.697 -1.374 RESID 28 (F): CA 61.738 61.738 61.950 -0.212 RESID 28 (F): CB 39.182 39.182 39.746 -0.564 RESID 28 (F): H 8.572 8.572 8.471 0.101 RESID 29 (L): N 118.508 118.508 120.169 -1.661 RESID 29 (L): HA 3.712 3.712 4.045 -0.333 RESID 29 (L): C 178.103 178.103 178.507 -0.404 RESID 29 (L): CA 58.171 58.171 56.934 1.237 RESID 29 (L): CB 41.995 41.995 40.793 1.202 RESID 29 (L): H 8.631 8.631 8.688 -0.057 RESID 30 (F): N 117.713 117.713 120.422 -2.709 RESID 30 (F): HA 3.859 3.859 4.142 -0.283 RESID 30 (F): CA 61.654 61.654 61.707 -0.053 RESID 30 (F): CB 38.855 38.855 39.186 -0.331 RESID 30 (F): H 8.701 8.701 8.128 0.573 RESID 31 (S): N 115.131 115.131 116.263 -1.132 RESID 31 (S): HA 3.933 3.933 4.097 -0.164 RESID 31 (S): C 175.646 175.646 176.570 -0.924 RESID 31 (S): CA 63.631 63.631 61.760 1.871 RESID 31 (S): CB 62.767 62.767 62.660 0.106 RESID 31 (S): H 8.137 8.137 8.418 -0.281 RESID 32 (V): N 120.892 120.892 121.935 -1.043 RESID 32 (V): HA 3.461 3.461 3.644 -0.183 RESID 32 (V): C 178.552 178.552 177.389 1.163 RESID 32 (V): CA 66.397 66.397 66.335 0.062 RESID 32 (V): CB 31.352 31.352 31.382 -0.030 RESID 32 (V): H 7.820 7.820 7.818 0.002 RESID 33 (V): N 121.892 121.892 120.291 1.601 RESID 33 (V): HA 3.403 3.403 3.573 -0.170 RESID 33 (V): C 177.129 177.129 178.066 -0.937 RESID 33 (V): CA 67.702 67.702 66.935 0.767 RESID 33 (V): CB 31.405 31.405 31.407 -0.002 RESID 33 (V): H 8.061 8.061 7.365 0.696 RESID 34 (I): N 117.742 117.742 118.917 -1.175 RESID 34 (I): HA 3.566 3.566 3.685 -0.119 RESID 34 (I): C 178.041 178.041 177.787 0.254 RESID 34 (I): CA 64.340 64.340 63.559 0.781 RESID 34 (I): CB 36.429 36.429 37.260 -0.831 RESID 34 (I): H 8.285 8.285 7.690 0.595 RESID 35 (G): N 107.221 107.221 108.210 -0.989 RESID 35 (G): C 174.842 174.842 175.971 -1.129 RESID 35 (G): CA 47.696 47.696 47.438 0.258 RESID 35 (G): H 8.676 8.676 7.610 1.066 RESID 36 (S): N 117.895 117.895 117.013 0.882 RESID 36 (S): HA 4.080 4.080 4.299 -0.219 RESID 36 (S): C 175.749 175.749 176.769 -1.020 RESID 36 (S): CA 63.895 63.895 60.856 3.039 RESID 36 (S): CB 63.038 63.038 63.112 -0.074 RESID 36 (S): H 8.185 8.185 7.791 0.394 RESID 37 (I): N 122.412 122.412 122.415 -0.003 RESID 37 (I): HA 3.650 3.650 3.788 -0.138 RESID 37 (I): C 177.436 177.436 177.002 0.434 RESID 37 (I): CA 66.079 66.079 64.451 1.628 RESID 37 (I): CB 37.947 37.947 38.105 -0.158 RESID 37 (I): H 7.971 7.971 7.722 0.249 RESID 38 (Y): N 119.517 119.517 120.741 -1.224 RESID 38 (Y): HA 4.167 4.167 4.073 0.094 RESID 38 (Y): C 176.818 176.818 177.388 -0.570 RESID 38 (Y): CA 62.452 62.452 61.958 0.494 RESID 38 (Y): CB 38.266 38.266 38.515 -0.249 RESID 38 (Y): H 8.450 8.450 7.984 0.466 RESID 39 (L): N 117.459 117.459 119.079 -1.620 RESID 39 (L): HA 3.697 3.697 3.830 -0.133 RESID 39 (L): C 178.873 178.873 179.527 -0.654 RESID 39 (L): CA 57.930 57.930 58.153 -0.223 RESID 39 (L): CB 42.161 42.161 41.721 0.440 RESID 39 (L): H 8.369 8.369 7.951 0.418 RESID 40 (F): N 118.068 118.068 118.162 -0.094 RESID 40 (F): C 177.002 177.002 176.950 0.052 RESID 40 (F): CA 61.209 61.209 60.779 0.430 RESID 40 (F): CB 35.567 35.567 38.881 -3.314 RESID 40 (F): H 8.317 8.317 7.642 0.675 RESID 41 (L): N 117.738 117.738 118.572 -0.834 RESID 41 (L): HA 3.981 3.981 4.006 -0.025 RESID 41 (L): C 177.917 177.917 178.256 -0.339 RESID 41 (L): CA 56.741 56.741 55.773 0.968 RESID 41 (L): CB 42.355 42.355 41.492 0.863 RESID 41 (L): H 8.309 8.309 8.029 0.280 RESID 42 (R): N 118.199 118.199 119.160 -0.961 RESID 42 (R): HA 4.011 4.011 3.898 0.113 RESID 42 (R): CA 57.096 57.096 57.881 -0.785 RESID 42 (R): CB 29.875 29.875 29.985 -0.111 RESID 42 (R): H 7.957 7.957 7.364 0.593 RESID 43 (K): N 119.027 119.027 116.257 2.770 RESID 43 (K): HA 4.174 4.174 4.251 -0.077 RESID 43 (K): C 176.558 176.558 175.977 0.581 RESID 43 (K): CA 56.430 56.430 55.122 1.308 RESID 43 (K): CB 32.576 32.576 33.184 -0.608 RESID 43 (K): H 7.799 7.799 7.254 0.545 RESID 44 (R): N 120.558 120.558 120.464 0.094 RESID 44 (R): HA 4.172 4.172 3.776 0.396 RESID 44 (R): C 175.813 175.813 175.439 0.374 RESID 44 (R): CA 56.216 56.216 58.131 -1.915 RESID 44 (R): CB 30.658 30.658 29.847 0.811 RESID 44 (R): H 7.727 7.727 7.487 0.240 RESID 45 (Q): N 122.179 122.179 116.416 5.763 RESID 45 (Q): C 173.795 173.795 174.364 -0.569 RESID 45 (Q): CA 53.615 53.615 56.076 -2.461 RESID 45 (Q): CB 29.002 29.002 27.989 1.013 RESID 45 (Q): H 8.141 8.141 8.463 -0.322 RESID 46 (P): HA 4.382 4.382 4.528 -0.146 RESID 46 (P): C 176.477 176.477 178.247 -1.770 RESID 46 (P): CA 63.247 63.247 64.254 -1.007 RESID 46 (P): CB 32.072 32.072 31.996 0.076 RESID 47 (D): N 120.424 120.424 121.191 -0.767 RESID 47 (D): HA 4.586 4.586 4.564 0.022 RESID 47 (D): C 176.316 176.316 176.504 -0.188 RESID 47 (D): CA 54.356 54.356 52.991 1.365 RESID 47 (D): CB 41.547 41.547 39.378 2.169 RESID 47 (D): H 8.333 8.333 8.488 -0.155 RESID 48 (G): N 108.892 108.892 108.216 0.676 RESID 48 (G): C 171.778 171.778 172.820 -1.042 RESID 48 (G): CA 44.630 44.630 43.919 0.711 RESID 48 (G): H 8.063 8.063 7.953 0.110 RESID 49 (P): HA 4.371 4.371 4.294 0.077 RESID 49 (P): C 177.077 177.077 176.849 0.228 RESID 49 (P): CA 63.235 63.235 63.673 -0.438 RESID 49 (P): CB 32.148 32.148 31.645 0.503 RESID 50 (L): N 121.757 121.757 129.046 -7.289 RESID 50 (L): HA 4.245 4.245 4.220 0.025 RESID 50 (L): C 177.320 177.320 176.586 0.734 RESID 50 (L): CA 55.264 55.264 54.552 0.712 RESID 50 (L): CB 42.248 42.248 39.949 2.299 RESID 50 (L): H 8.263 8.263 8.502 -0.239 RESID 51 (E): N 121.007 121.007 116.724 4.283 RESID 51 (E): CA 56.531 56.531 57.460 -0.929 RESID 51 (E): CB 30.370 30.370 27.640 2.730 RESID 51 (E): H 8.166 8.166 8.294 -0.128 N HA C CA CB H RESID 3 (Y): -0.732 0.008 0.005 -0.511 0.357 -0.457 RESID 4 (F): -1.362 0.211 -2.326 -3.614 -0.161 -0.080 RESID 5 (Y): -0.047 -0.033 -1.789 -2.747 0.034 -0.232 RESID 6 (V): 3.195 0.089 -0.259 -0.203 0.487 0.280 RESID 7 (T): -4.040 -0.024 -0.535 -1.365 -0.871 0.159 RESID 8 (D): -1.445 0.201 ----- -0.549 1.219 -0.300 RESID 9 (Y): -2.894 0.111 -0.134 -0.445 0.713 0.134 RESID 10 (L): -3.048 0.304 0.159 0.662 2.013 0.283 RESID 11 (D): -0.438 -0.204 ----- 0.366 -2.442 0.755 RESID 12 (V): -5.011 ----- ----- 0.359 ----- -0.322 RESID 13 (P): ----- -0.574 ----- 0.714 -0.615 ----- RESID 14 (S): -1.186 -0.077 ----- 0.709 ----- -0.210 RESID 15 (N): -2.817 0.085 -0.633 -0.337 -0.100 0.390 RESID 16 (I): -0.105 0.034 -0.301 -1.363 0.213 -0.228 RESID 17 (A): 0.231 -0.234 -1.184 0.343 0.231 -0.015 RESID 18 (K): -4.981 -0.329 -0.917 1.219 -0.199 0.294 RESID 19 (I): -4.271 0.136 -1.783 -1.063 0.327 -0.142 RESID 20 (I): -6.152 ----- ----- -1.254 0.542 -0.229 RESID 21 (I): ----- -0.246 -1.840 1.113 ----- ----- RESID 22 (G): -2.933 ----- ----- -0.311 ----- 0.581 RESID 23 (P): ----- ----- -1.192 0.508 0.643 ----- RESID 24 (L): -2.672 -0.168 -0.509 0.691 -0.114 -0.448 RESID 25 (I): -2.001 0.117 -0.483 -0.036 -0.396 0.022 RESID 26 (F): -1.257 -0.236 ----- -0.511 0.310 0.207 RESID 27 (V): -0.989 -0.251 0.623 0.791 -0.366 0.709 RESID 28 (F): 0.684 -0.227 -1.374 -0.212 -0.564 0.101 RESID 29 (L): -1.661 -0.333 -0.404 1.237 1.202 -0.057 RESID 30 (F): -2.709 -0.283 ----- -0.053 -0.331 0.573 RESID 31 (S): -1.132 -0.164 -0.924 1.871 0.106 -0.281 RESID 32 (V): -1.043 -0.183 1.163 0.062 -0.030 0.002 RESID 33 (V): 1.601 -0.170 -0.937 0.767 -0.002 0.696 RESID 34 (I): -1.175 -0.119 0.254 0.781 -0.831 0.595 RESID 35 (G): -0.989 ----- -1.129 0.258 ----- 1.066 RESID 36 (S): 0.882 -0.219 -1.020 3.039 -0.074 0.394 RESID 37 (I): -0.003 -0.138 0.434 1.628 -0.158 0.249 RESID 38 (Y): -1.224 0.094 -0.570 0.494 -0.249 0.466 RESID 39 (L): -1.620 -0.133 -0.654 -0.223 0.440 0.418 RESID 40 (F): -0.094 ----- 0.052 0.430 -3.314 0.675 RESID 41 (L): -0.834 -0.025 -0.339 0.968 0.863 0.280 RESID 42 (R): -0.961 0.113 ----- -0.785 -0.111 0.593 RESID 43 (K): 2.770 -0.077 0.581 1.308 -0.608 0.545 RESID 44 (R): 0.094 0.396 0.374 -1.915 0.811 0.240 RESID 45 (Q): 5.763 ----- -0.569 -2.461 1.013 -0.322 RESID 46 (P): ----- -0.146 -1.770 -1.007 0.076 ----- RESID 47 (D): -0.767 0.022 -0.188 1.365 2.169 -0.155 RESID 48 (G): 0.676 ----- -1.042 0.711 ----- 0.110 RESID 49 (P): ----- 0.077 0.228 -0.438 0.503 ----- RESID 50 (L): -7.289 0.025 0.734 0.712 2.299 -0.239 RESID 51 (E): 4.283 ----- ----- -0.929 2.730 -0.128 DATA CS_STAT_INFO N RMS: 2.729 ppm Count: 45 Average Difference: 1.177 +/- 2.489 ppm DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 42 Average Difference: 0.066 +/- 0.194 ppm DATA CS_STAT_INFO C RMS: 0.948 ppm Count: 39 Average Difference: 0.530 +/- 0.796 ppm DATA CS_STAT_INFO CA RMS: 1.195 ppm Count: 50 Average Difference: -0.031 +/- 1.207 ppm DATA CS_STAT_INFO CB RMS: 1.058 ppm Count: 44 Average Difference: -0.181 +/- 1.055 ppm DATA CS_STAT_INFO HN RMS: 0.400 ppm Count: 45 Average Difference: -0.154 +/- 0.373 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.734 113.734 116.761 -3.027 RESID 2 (T): HA 4.076 4.076 4.512 -0.436 RESID 2 (T): C 174.729 174.729 175.711 -0.982 RESID 2 (T): CA 63.234 63.234 63.422 -0.188 RESID 2 (T): CB 69.247 69.247 69.210 0.037 RESID 2 (T): H 8.100 8.100 8.681 -0.581 RESID 3 (Y): N 119.785 119.785 122.240 -2.455 RESID 3 (Y): HA 4.239 4.239 4.267 -0.028 RESID 3 (Y): C 175.468 175.468 178.100 -2.632 RESID 3 (Y): CA 59.361 59.361 60.673 -1.312 RESID 3 (Y): CB 38.536 38.536 37.749 0.787 RESID 3 (Y): H 7.911 7.911 8.275 -0.364 RESID 4 (F): N 117.223 117.223 119.554 -2.331 RESID 4 (F): HA 4.440 4.440 4.236 0.204 RESID 4 (F): C 174.872 174.872 177.448 -2.576 RESID 4 (F): CA 58.593 58.593 60.867 -2.274 RESID 4 (F): CB 39.220 39.220 38.690 0.530 RESID 4 (F): H 7.634 7.634 8.516 -0.882 RESID 5 (Y): N 118.715 118.715 119.285 -0.570 RESID 5 (Y): HA 4.539 4.539 3.892 0.647 RESID 5 (Y): C 176.539 176.539 177.912 -1.373 RESID 5 (Y): CA 58.768 58.768 62.199 -3.431 RESID 5 (Y): CB 38.267 38.267 38.698 -0.431 RESID 5 (Y): H 7.877 7.877 7.715 0.162 RESID 6 (V): N 118.275 118.275 116.226 2.049 RESID 6 (V): HA 3.934 3.934 3.763 0.171 RESID 6 (V): C 176.487 176.487 177.549 -1.062 RESID 6 (V): CA 64.462 64.462 65.573 -1.111 RESID 6 (V): CB 31.983 31.983 31.108 0.875 RESID 6 (V): H 7.930 7.930 7.678 0.252 RESID 7 (T): N 111.175 111.175 111.056 0.119 RESID 7 (T): HA 4.212 4.212 4.326 -0.114 RESID 7 (T): C 175.536 175.536 176.406 -0.870 RESID 7 (T): CA 64.289 64.289 64.196 0.093 RESID 7 (T): CB 68.479 68.479 69.348 -0.869 RESID 7 (T): H 7.814 7.814 7.801 0.013 RESID 8 (D): N 121.151 121.151 122.450 -1.299 RESID 8 (D): HA 4.446 4.446 4.122 0.324 RESID 8 (D): CA 56.017 56.017 56.224 -0.207 RESID 8 (D): CB 40.695 40.695 40.145 0.550 RESID 8 (D): H 8.006 8.006 7.909 0.097 RESID 9 (Y): N 117.806 117.806 119.291 -1.485 RESID 9 (Y): HA 4.341 4.341 4.069 0.272 RESID 9 (Y): C 176.025 176.025 177.450 -1.425 RESID 9 (Y): CA 59.525 59.525 61.077 -1.552 RESID 9 (Y): CB 39.333 39.333 38.775 0.558 RESID 9 (Y): H 7.726 7.726 7.470 0.256 RESID 10 (L): N 116.985 116.985 119.125 -2.140 RESID 10 (L): HA 4.277 4.277 4.245 0.031 RESID 10 (L): C 175.391 175.391 175.767 -0.376 RESID 10 (L): CA 54.693 54.693 54.485 0.208 RESID 10 (L): CB 43.009 43.009 39.927 3.082 RESID 10 (L): H 7.514 7.514 7.407 0.107 RESID 11 (D): N 120.049 120.049 120.012 0.037 RESID 11 (D): HA 4.516 4.516 4.754 -0.238 RESID 11 (D): CA 53.877 53.877 53.601 0.276 RESID 11 (D): CB 40.610 40.610 43.632 -3.022 RESID 11 (D): H 7.978 7.978 7.780 0.198 RESID 12 (V): N 118.837 118.837 125.950 -7.113 RESID 12 (V): CA 59.819 59.819 59.581 0.238 RESID 12 (V): H 7.780 7.780 8.300 -0.520 RESID 13 (P): HA 4.080 4.080 4.447 -0.367 RESID 13 (P): CA 63.373 63.373 62.827 0.546 RESID 13 (P): CB 31.965 31.965 32.582 -0.617 RESID 14 (S): N 117.102 117.102 117.203 -0.101 RESID 14 (S): HA 4.080 4.080 4.200 -0.120 RESID 14 (S): CA 61.149 61.149 60.534 0.615 RESID 14 (S): H 8.631 8.631 8.666 -0.035 RESID 15 (N): N 118.240 118.240 120.123 -1.883 RESID 15 (N): HA 4.504 4.504 4.472 0.032 RESID 15 (N): C 176.447 176.447 177.134 -0.687 RESID 15 (N): CA 55.409 55.409 55.730 -0.321 RESID 15 (N): CB 37.458 37.458 37.694 -0.236 RESID 15 (N): H 8.500 8.500 8.570 -0.070 RESID 16 (I): N 118.674 118.674 118.297 0.377 RESID 16 (I): HA 3.985 3.985 3.966 0.019 RESID 16 (I): C 176.784 176.784 177.050 -0.266 RESID 16 (I): CA 62.338 62.338 63.607 -1.269 RESID 16 (I): CB 37.645 37.645 37.294 0.351 RESID 16 (I): H 7.499 7.499 7.551 -0.052 RESID 17 (A): N 123.146 123.146 122.697 0.449 RESID 17 (A): HA 3.906 3.906 4.136 -0.230 RESID 17 (A): C 178.295 178.295 179.162 -0.867 RESID 17 (A): CA 55.267 55.267 54.840 0.427 RESID 17 (A): CB 18.538 18.538 18.311 0.227 RESID 17 (A): H 8.154 8.154 8.128 0.026 RESID 18 (K): N 113.996 113.996 119.271 -5.275 RESID 18 (K): HA 3.949 3.949 4.213 -0.264 RESID 18 (K): C 177.195 177.195 178.078 -0.883 RESID 18 (K): CA 59.407 59.407 58.650 0.757 RESID 18 (K): CB 32.787 32.787 32.731 0.056 RESID 18 (K): H 7.867 7.867 7.595 0.272 RESID 19 (I): N 115.051 115.051 118.879 -3.828 RESID 19 (I): HA 4.050 4.050 3.891 0.159 RESID 19 (I): C 175.727 175.727 177.464 -1.737 RESID 19 (I): CA 62.912 62.912 64.096 -1.184 RESID 19 (I): CB 38.712 38.712 38.491 0.221 RESID 19 (I): H 7.395 7.395 7.590 -0.195 RESID 20 (I): N 113.857 113.857 119.646 -5.789 RESID 20 (I): CA 62.423 62.423 64.124 -1.702 RESID 20 (I): CB 38.872 38.872 39.056 -0.183 RESID 20 (I): H 7.468 7.468 7.526 -0.058 RESID 21 (I): HA 3.863 3.863 4.135 -0.272 RESID 21 (I): C 176.210 176.210 177.877 -1.667 RESID 21 (I): CA 64.096 64.096 62.503 1.593 RESID 22 (G): N 106.975 106.975 110.379 -3.404 RESID 22 (G): CA 48.239 48.239 48.466 -0.227 RESID 22 (G): H 8.473 8.473 7.744 0.729 RESID 23 (P): C 177.086 177.086 178.111 -1.025 RESID 23 (P): CA 65.877 65.877 65.431 0.446 RESID 23 (P): CB 32.062 32.062 31.385 0.677 RESID 24 (L): N 115.805 115.805 118.470 -2.665 RESID 24 (L): HA 4.087 4.087 4.211 -0.124 RESID 24 (L): C 178.191 178.191 178.668 -0.477 RESID 24 (L): CA 58.482 58.482 57.355 1.127 RESID 24 (L): CB 41.967 41.967 42.236 -0.269 RESID 24 (L): H 7.855 7.855 7.929 -0.074 RESID 25 (I): N 118.715 118.715 120.728 -2.013 RESID 25 (I): HA 3.723 3.723 3.622 0.101 RESID 25 (I): C 177.615 177.615 178.034 -0.419 RESID 25 (I): CA 65.390 65.390 65.507 -0.117 RESID 25 (I): CB 37.068 37.068 37.757 -0.689 RESID 25 (I): H 8.373 8.373 8.407 -0.034 RESID 26 (F): N 118.782 118.782 120.230 -1.448 RESID 26 (F): HA 3.982 3.982 4.206 -0.224 RESID 26 (F): CA 62.503 62.503 62.836 -0.333 RESID 26 (F): CB 39.069 39.069 39.008 0.061 RESID 26 (F): H 8.191 8.191 7.835 0.356 RESID 27 (V): N 118.263 118.263 119.064 -0.801 RESID 27 (V): HA 3.462 3.462 3.816 -0.354 RESID 27 (V): C 178.431 178.431 178.127 0.304 RESID 27 (V): CA 67.240 67.240 66.257 0.983 RESID 27 (V): CB 31.106 31.106 31.577 -0.471 RESID 27 (V): H 8.530 8.530 7.600 0.930 RESID 28 (F): N 122.020 122.020 120.914 1.106 RESID 28 (F): HA 4.165 4.165 4.270 -0.105 RESID 28 (F): C 176.323 176.323 177.587 -1.264 RESID 28 (F): CA 61.738 61.738 62.849 -1.111 RESID 28 (F): CB 39.182 39.182 39.502 -0.320 RESID 28 (F): H 8.572 8.572 8.580 -0.008 RESID 29 (L): N 118.508 118.508 120.118 -1.610 RESID 29 (L): HA 3.712 3.712 4.001 -0.289 RESID 29 (L): C 178.103 178.103 178.363 -0.260 RESID 29 (L): CA 58.171 58.171 57.653 0.519 RESID 29 (L): CB 41.995 41.995 41.891 0.104 RESID 29 (L): H 8.631 8.631 8.340 0.291 RESID 30 (F): N 117.713 117.713 119.830 -2.117 RESID 30 (F): HA 3.859 3.859 4.129 -0.270 RESID 30 (F): CA 61.654 61.654 61.338 0.316 RESID 30 (F): CB 38.855 38.855 39.415 -0.560 RESID 30 (F): H 8.701 8.701 8.230 0.471 RESID 31 (S): N 115.131 115.131 115.340 -0.209 RESID 31 (S): HA 3.933 3.933 4.053 -0.120 RESID 31 (S): C 175.646 175.646 176.802 -1.156 RESID 31 (S): CA 63.631 63.631 61.944 1.687 RESID 31 (S): CB 62.767 62.767 62.970 -0.203 RESID 31 (S): H 8.137 8.137 8.415 -0.278 RESID 32 (V): N 120.892 120.892 122.341 -1.449 RESID 32 (V): HA 3.461 3.461 3.638 -0.177 RESID 32 (V): C 178.552 178.552 177.532 1.020 RESID 32 (V): CA 66.397 66.397 66.065 0.332 RESID 32 (V): CB 31.352 31.352 31.708 -0.356 RESID 32 (V): H 7.820 7.820 7.681 0.139 RESID 33 (V): N 121.892 121.892 119.924 1.968 RESID 33 (V): HA 3.403 3.403 3.572 -0.169 RESID 33 (V): C 177.129 177.129 178.213 -1.084 RESID 33 (V): CA 67.702 67.702 66.921 0.781 RESID 33 (V): CB 31.405 31.405 31.271 0.134 RESID 33 (V): H 8.061 8.061 7.659 0.402 RESID 34 (I): N 117.742 117.742 118.756 -1.014 RESID 34 (I): HA 3.566 3.566 3.716 -0.150 RESID 34 (I): C 178.041 178.041 177.592 0.449 RESID 34 (I): CA 64.340 64.340 63.701 0.639 RESID 34 (I): CB 36.429 36.429 37.108 -0.679 RESID 34 (I): H 8.285 8.285 7.724 0.561 RESID 35 (G): N 107.221 107.221 108.678 -1.457 RESID 35 (G): C 174.842 174.842 176.030 -1.188 RESID 35 (G): CA 47.696 47.696 47.131 0.565 RESID 35 (G): H 8.676 8.676 7.603 1.073 RESID 36 (S): N 117.895 117.895 117.129 0.766 RESID 36 (S): HA 4.080 4.080 4.270 -0.190 RESID 36 (S): C 175.749 175.749 176.792 -1.043 RESID 36 (S): CA 63.895 63.895 61.000 2.895 RESID 36 (S): CB 63.038 63.038 63.275 -0.237 RESID 36 (S): H 8.185 8.185 7.809 0.376 RESID 37 (I): N 122.412 122.412 122.653 -0.241 RESID 37 (I): HA 3.650 3.650 3.899 -0.249 RESID 37 (I): C 177.436 177.436 177.113 0.323 RESID 37 (I): CA 66.079 66.079 63.445 2.634 RESID 37 (I): CB 37.947 37.947 38.095 -0.148 RESID 37 (I): H 7.971 7.971 7.685 0.286 RESID 38 (Y): N 119.517 119.517 120.228 -0.711 RESID 38 (Y): HA 4.167 4.167 4.017 0.150 RESID 38 (Y): C 176.818 176.818 177.697 -0.879 RESID 38 (Y): CA 62.452 62.452 62.524 -0.072 RESID 38 (Y): CB 38.266 38.266 38.328 -0.062 RESID 38 (Y): H 8.450 8.450 8.137 0.313 RESID 39 (L): N 117.459 117.459 118.545 -1.086 RESID 39 (L): HA 3.697 3.697 3.864 -0.167 RESID 39 (L): C 178.873 178.873 179.464 -0.591 RESID 39 (L): CA 57.930 57.930 57.858 0.072 RESID 39 (L): CB 42.161 42.161 41.402 0.759 RESID 39 (L): H 8.369 8.369 7.715 0.654 RESID 40 (F): N 118.068 118.068 118.039 0.029 RESID 40 (F): C 177.002 177.002 177.805 -0.803 RESID 40 (F): CA 61.209 61.209 61.311 -0.102 RESID 40 (F): CB 35.567 35.567 38.848 -3.281 RESID 40 (F): H 8.317 8.317 7.768 0.549 RESID 41 (L): N 117.738 117.738 118.639 -0.901 RESID 41 (L): HA 3.981 3.981 4.113 -0.132 RESID 41 (L): C 177.917 177.917 177.759 0.158 RESID 41 (L): CA 56.741 56.741 56.064 0.677 RESID 41 (L): CB 42.355 42.355 41.566 0.789 RESID 41 (L): H 8.309 8.309 7.969 0.340 RESID 42 (R): N 118.199 118.199 118.562 -0.363 RESID 42 (R): HA 4.011 4.011 4.264 -0.253 RESID 42 (R): CA 57.096 57.096 57.623 -0.527 RESID 42 (R): CB 29.875 29.875 30.541 -0.666 RESID 42 (R): H 7.957 7.957 7.484 0.473 RESID 43 (K): N 119.027 119.027 117.488 1.539 RESID 43 (K): HA 4.174 4.174 4.395 -0.221 RESID 43 (K): C 176.558 176.558 176.791 -0.233 RESID 43 (K): CA 56.430 56.430 56.510 -0.080 RESID 43 (K): CB 32.576 32.576 32.603 -0.027 RESID 43 (K): H 7.799 7.799 7.295 0.504 RESID 44 (R): N 120.558 120.558 119.531 1.027 RESID 44 (R): HA 4.172 4.172 4.290 -0.118 RESID 44 (R): C 175.813 175.813 176.659 -0.846 RESID 44 (R): CA 56.216 56.216 56.783 -0.567 RESID 44 (R): CB 30.658 30.658 29.499 1.159 RESID 44 (R): H 7.727 7.727 7.566 0.161 RESID 45 (Q): N 122.179 122.179 119.902 2.277 RESID 45 (Q): C 173.795 173.795 174.828 -1.033 RESID 45 (Q): CA 53.615 53.615 57.673 -4.058 RESID 45 (Q): CB 29.002 29.002 27.897 1.105 RESID 45 (Q): H 8.141 8.141 8.264 -0.123 RESID 46 (P): HA 4.382 4.382 4.348 0.034 RESID 46 (P): C 176.477 176.477 177.099 -0.622 RESID 46 (P): CA 63.247 63.247 63.302 -0.055 RESID 46 (P): CB 32.072 32.072 32.003 0.069 RESID 47 (D): N 120.424 120.424 123.810 -3.386 RESID 47 (D): HA 4.586 4.586 4.381 0.205 RESID 47 (D): C 176.316 176.316 176.379 -0.063 RESID 47 (D): CA 54.356 54.356 54.321 0.035 RESID 47 (D): CB 41.547 41.547 39.831 1.716 RESID 47 (D): H 8.333 8.333 8.569 -0.236 RESID 48 (G): N 108.892 108.892 108.943 -0.051 RESID 48 (G): C 171.778 171.778 172.273 -0.495 RESID 48 (G): CA 44.630 44.630 44.259 0.371 RESID 48 (G): H 8.063 8.063 7.967 0.096 RESID 49 (P): HA 4.371 4.371 4.292 0.079 RESID 49 (P): C 177.077 177.077 175.832 1.245 RESID 49 (P): CA 63.235 63.235 63.920 -0.685 RESID 49 (P): CB 32.148 32.148 31.361 0.787 RESID 50 (L): N 121.757 121.757 124.362 -2.605 RESID 50 (L): HA 4.245 4.245 4.683 -0.438 RESID 50 (L): C 177.320 177.320 176.342 0.978 RESID 50 (L): CA 55.264 55.264 54.298 0.966 RESID 50 (L): CB 42.248 42.248 45.149 -2.901 RESID 50 (L): H 8.263 8.263 8.148 0.115 RESID 51 (E): N 121.007 121.007 123.831 -2.824 RESID 51 (E): CA 56.531 56.531 56.316 0.215 RESID 51 (E): CB 30.370 30.370 30.446 -0.076 RESID 51 (E): H 8.166 8.166 8.587 -0.421 N HA C CA CB H RESID 3 (Y): -2.455 -0.028 -2.632 -1.312 0.787 -0.364 RESID 4 (F): -2.331 0.204 -2.576 -2.274 0.530 -0.882 RESID 5 (Y): -0.570 0.647 -1.373 -3.431 -0.431 0.162 RESID 6 (V): 2.049 0.171 -1.062 -1.111 0.875 0.252 RESID 7 (T): 0.119 -0.114 -0.870 0.093 -0.869 0.013 RESID 8 (D): -1.299 0.324 ----- -0.207 0.550 0.097 RESID 9 (Y): -1.485 0.272 -1.425 -1.552 0.558 0.256 RESID 10 (L): -2.140 0.031 -0.376 0.208 3.082 0.107 RESID 11 (D): 0.037 -0.238 ----- 0.276 -3.022 0.198 RESID 12 (V): -7.113 ----- ----- 0.238 ----- -0.520 RESID 13 (P): ----- -0.367 ----- 0.546 -0.617 ----- RESID 14 (S): -0.101 -0.120 ----- 0.615 ----- -0.035 RESID 15 (N): -1.883 0.032 -0.687 -0.321 -0.236 -0.070 RESID 16 (I): 0.377 0.019 -0.266 -1.269 0.351 -0.052 RESID 17 (A): 0.449 -0.230 -0.867 0.427 0.227 0.026 RESID 18 (K): -5.275 -0.264 -0.883 0.757 0.056 0.272 RESID 19 (I): -3.828 0.159 -1.737 -1.184 0.221 -0.195 RESID 20 (I): -5.789 ----- ----- -1.702 -0.183 -0.058 RESID 21 (I): ----- -0.272 -1.667 1.593 ----- ----- RESID 22 (G): -3.404 ----- ----- -0.227 ----- 0.729 RESID 23 (P): ----- ----- -1.025 0.446 0.677 ----- RESID 24 (L): -2.665 -0.124 -0.477 1.127 -0.269 -0.074 RESID 25 (I): -2.013 0.101 -0.419 -0.117 -0.689 -0.034 RESID 26 (F): -1.448 -0.224 ----- -0.333 0.061 0.356 RESID 27 (V): -0.801 -0.354 0.304 0.983 -0.471 0.930 RESID 28 (F): 1.106 -0.105 -1.264 -1.111 -0.320 -0.008 RESID 29 (L): -1.610 -0.289 -0.260 0.519 0.104 0.291 RESID 30 (F): -2.117 -0.270 ----- 0.316 -0.560 0.471 RESID 31 (S): -0.209 -0.120 -1.156 1.687 -0.203 -0.278 RESID 32 (V): -1.449 -0.177 1.020 0.332 -0.356 0.139 RESID 33 (V): 1.968 -0.169 -1.084 0.781 0.134 0.402 RESID 34 (I): -1.014 -0.150 0.449 0.639 -0.679 0.561 RESID 35 (G): -1.457 ----- -1.188 0.565 ----- 1.073 RESID 36 (S): 0.766 -0.190 -1.043 2.895 -0.237 0.376 RESID 37 (I): -0.241 -0.249 0.323 2.634 -0.148 0.286 RESID 38 (Y): -0.711 0.150 -0.879 -0.072 -0.062 0.313 RESID 39 (L): -1.086 -0.167 -0.591 0.072 0.759 0.654 RESID 40 (F): 0.029 ----- -0.803 -0.102 -3.281 0.549 RESID 41 (L): -0.901 -0.132 0.158 0.677 0.789 0.340 RESID 42 (R): -0.363 -0.253 ----- -0.527 -0.666 0.473 RESID 43 (K): 1.539 -0.221 -0.233 -0.080 -0.027 0.504 RESID 44 (R): 1.027 -0.118 -0.846 -0.567 1.159 0.161 RESID 45 (Q): 2.277 ----- -1.033 -4.058 1.105 -0.123 RESID 46 (P): ----- 0.034 -0.622 -0.055 0.069 ----- RESID 47 (D): -3.386 0.205 -0.063 0.035 1.716 -0.236 RESID 48 (G): -0.051 ----- -0.495 0.371 ----- 0.096 RESID 49 (P): ----- 0.079 1.245 -0.685 0.787 ----- RESID 50 (L): -2.605 -0.438 0.978 0.966 -2.901 0.115 RESID 51 (E): -2.824 ----- ----- 0.215 -0.076 -0.421 DATA CS_STAT_INFO N RMS: 2.334 ppm Count: 45 Average Difference: 1.242 +/- 1.998 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 42 Average Difference: 0.079 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 1.070 ppm Count: 39 Average Difference: 0.677 +/- 0.840 ppm DATA CS_STAT_INFO CA RMS: 1.229 ppm Count: 50 Average Difference: 0.049 +/- 1.240 ppm DATA CS_STAT_INFO CB RMS: 1.086 ppm Count: 44 Average Difference: 0.038 +/- 1.098 ppm DATA CS_STAT_INFO HN RMS: 0.404 ppm Count: 45 Average Difference: -0.139 +/- 0.384 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.734 113.734 116.346 -2.612 RESID 2 (T): HA 4.076 4.076 4.475 -0.399 RESID 2 (T): C 174.729 174.729 176.112 -1.383 RESID 2 (T): CA 63.234 63.234 64.525 -1.292 RESID 2 (T): CB 69.247 69.247 68.852 0.395 RESID 2 (T): H 8.100 8.100 8.178 -0.078 RESID 3 (Y): N 119.785 119.785 122.159 -2.374 RESID 3 (Y): HA 4.239 4.239 4.265 -0.026 RESID 3 (Y): C 175.468 175.468 177.923 -2.455 RESID 3 (Y): CA 59.361 59.361 60.210 -0.849 RESID 3 (Y): CB 38.536 38.536 37.948 0.588 RESID 3 (Y): H 7.911 7.911 8.189 -0.278 RESID 4 (F): N 117.223 117.223 117.839 -0.616 RESID 4 (F): HA 4.440 4.440 3.965 0.475 RESID 4 (F): C 174.872 174.872 177.078 -2.206 RESID 4 (F): CA 58.593 58.593 61.268 -2.675 RESID 4 (F): CB 39.220 39.220 38.345 0.875 RESID 4 (F): H 7.634 7.634 8.588 -0.954 RESID 5 (Y): N 118.715 118.715 117.001 1.714 RESID 5 (Y): HA 4.539 4.539 4.066 0.473 RESID 5 (Y): C 176.539 176.539 177.962 -1.423 RESID 5 (Y): CA 58.768 58.768 62.018 -3.250 RESID 5 (Y): CB 38.267 38.267 38.029 0.238 RESID 5 (Y): H 7.877 7.877 7.639 0.238 RESID 6 (V): N 118.275 118.275 118.524 -0.249 RESID 6 (V): HA 3.934 3.934 3.770 0.164 RESID 6 (V): C 176.487 176.487 177.804 -1.317 RESID 6 (V): CA 64.462 64.462 65.543 -1.081 RESID 6 (V): CB 31.983 31.983 31.421 0.562 RESID 6 (V): H 7.930 7.930 7.774 0.156 RESID 7 (T): N 111.175 111.175 113.611 -2.436 RESID 7 (T): HA 4.212 4.212 4.373 -0.161 RESID 7 (T): C 175.536 175.536 175.890 -0.354 RESID 7 (T): CA 64.289 64.289 64.487 -0.198 RESID 7 (T): CB 68.479 68.479 68.937 -0.458 RESID 7 (T): H 7.814 7.814 8.362 -0.548 RESID 8 (D): N 121.151 121.151 123.208 -2.057 RESID 8 (D): HA 4.446 4.446 4.343 0.103 RESID 8 (D): CA 56.017 56.017 55.779 0.238 RESID 8 (D): CB 40.695 40.695 40.112 0.583 RESID 8 (D): H 8.006 8.006 8.170 -0.164 RESID 9 (Y): N 117.806 117.806 118.372 -0.566 RESID 9 (Y): HA 4.341 4.341 4.249 0.092 RESID 9 (Y): C 176.025 176.025 176.372 -0.347 RESID 9 (Y): CA 59.525 59.525 60.137 -0.612 RESID 9 (Y): CB 39.333 39.333 38.831 0.502 RESID 9 (Y): H 7.726 7.726 7.651 0.075 RESID 10 (L): N 116.985 116.985 119.104 -2.119 RESID 10 (L): HA 4.277 4.277 4.382 -0.105 RESID 10 (L): C 175.391 175.391 176.205 -0.814 RESID 10 (L): CA 54.693 54.693 54.414 0.279 RESID 10 (L): CB 43.009 43.009 40.965 2.044 RESID 10 (L): H 7.514 7.514 7.115 0.399 RESID 11 (D): N 120.049 120.049 120.254 -0.205 RESID 11 (D): HA 4.516 4.516 4.804 -0.288 RESID 11 (D): CA 53.877 53.877 53.542 0.335 RESID 11 (D): CB 40.610 40.610 43.847 -3.237 RESID 11 (D): H 7.978 7.978 7.529 0.449 RESID 12 (V): N 118.837 118.837 120.943 -2.106 RESID 12 (V): CA 59.819 59.819 59.363 0.456 RESID 12 (V): H 7.780 7.780 8.057 -0.277 RESID 13 (P): HA 4.080 4.080 4.505 -0.425 RESID 13 (P): CA 63.373 63.373 62.766 0.607 RESID 13 (P): CB 31.965 31.965 32.751 -0.786 RESID 14 (S): N 117.102 117.102 117.998 -0.896 RESID 14 (S): HA 4.080 4.080 4.059 0.021 RESID 14 (S): CA 61.149 61.149 60.794 0.355 RESID 14 (S): H 8.631 8.631 8.844 -0.213 RESID 15 (N): N 118.240 118.240 119.649 -1.409 RESID 15 (N): HA 4.504 4.504 4.487 0.017 RESID 15 (N): C 176.447 176.447 177.029 -0.582 RESID 15 (N): CA 55.409 55.409 55.650 -0.241 RESID 15 (N): CB 37.458 37.458 38.130 -0.672 RESID 15 (N): H 8.500 8.500 8.331 0.169 RESID 16 (I): N 118.674 118.674 118.874 -0.200 RESID 16 (I): HA 3.985 3.985 3.854 0.131 RESID 16 (I): C 176.784 176.784 177.010 -0.226 RESID 16 (I): CA 62.338 62.338 63.931 -1.593 RESID 16 (I): CB 37.645 37.645 37.833 -0.188 RESID 16 (I): H 7.499 7.499 7.918 -0.419 RESID 17 (A): N 123.146 123.146 122.383 0.763 RESID 17 (A): HA 3.906 3.906 4.130 -0.224 RESID 17 (A): C 178.295 178.295 179.006 -0.711 RESID 17 (A): CA 55.267 55.267 54.898 0.369 RESID 17 (A): CB 18.538 18.538 18.311 0.227 RESID 17 (A): H 8.154 8.154 8.056 0.098 RESID 18 (K): N 113.996 113.996 118.676 -4.680 RESID 18 (K): HA 3.949 3.949 4.267 -0.318 RESID 18 (K): C 177.195 177.195 177.939 -0.744 RESID 18 (K): CA 59.407 59.407 58.774 0.633 RESID 18 (K): CB 32.787 32.787 33.118 -0.331 RESID 18 (K): H 7.867 7.867 7.494 0.373 RESID 19 (I): N 115.051 115.051 119.324 -4.273 RESID 19 (I): HA 4.050 4.050 3.977 0.073 RESID 19 (I): C 175.727 175.727 177.595 -1.868 RESID 19 (I): CA 62.912 62.912 62.955 -0.043 RESID 19 (I): CB 38.712 38.712 37.517 1.195 RESID 19 (I): H 7.395 7.395 7.732 -0.337 RESID 20 (I): N 113.857 113.857 120.130 -6.273 RESID 20 (I): CA 62.423 62.423 63.803 -1.380 RESID 20 (I): CB 38.872 38.872 38.256 0.616 RESID 20 (I): H 7.468 7.468 7.652 -0.184 RESID 21 (I): HA 3.863 3.863 4.091 -0.228 RESID 21 (I): C 176.210 176.210 177.619 -1.409 RESID 21 (I): CA 64.096 64.096 63.244 0.852 RESID 22 (G): N 106.975 106.975 109.362 -2.387 RESID 22 (G): CA 48.239 48.239 48.590 -0.351 RESID 22 (G): H 8.473 8.473 8.075 0.398 RESID 23 (P): C 177.086 177.086 178.412 -1.326 RESID 23 (P): CA 65.877 65.877 65.462 0.415 RESID 23 (P): CB 32.062 32.062 31.469 0.593 RESID 24 (L): N 115.805 115.805 118.518 -2.713 RESID 24 (L): HA 4.087 4.087 4.233 -0.146 RESID 24 (L): C 178.191 178.191 178.693 -0.502 RESID 24 (L): CA 58.482 58.482 57.769 0.713 RESID 24 (L): CB 41.967 41.967 42.050 -0.083 RESID 24 (L): H 7.855 7.855 8.154 -0.299 RESID 25 (I): N 118.715 118.715 120.219 -1.504 RESID 25 (I): HA 3.723 3.723 3.677 0.046 RESID 25 (I): C 177.615 177.615 178.468 -0.853 RESID 25 (I): CA 65.390 65.390 63.957 1.433 RESID 25 (I): CB 37.068 37.068 36.426 0.642 RESID 25 (I): H 8.373 8.373 8.357 0.016 RESID 26 (F): N 118.782 118.782 119.505 -0.723 RESID 26 (F): HA 3.982 3.982 4.246 -0.264 RESID 26 (F): CA 62.503 62.503 63.232 -0.729 RESID 26 (F): CB 39.069 39.069 38.728 0.341 RESID 26 (F): H 8.191 8.191 7.862 0.329 RESID 27 (V): N 118.263 118.263 120.059 -1.796 RESID 27 (V): HA 3.462 3.462 3.793 -0.331 RESID 27 (V): C 178.431 178.431 177.725 0.706 RESID 27 (V): CA 67.240 67.240 66.641 0.598 RESID 27 (V): CB 31.106 31.106 31.463 -0.357 RESID 27 (V): H 8.530 8.530 7.739 0.791 RESID 28 (F): N 122.020 122.020 120.410 1.610 RESID 28 (F): HA 4.165 4.165 4.254 -0.089 RESID 28 (F): C 176.323 176.323 177.362 -1.039 RESID 28 (F): CA 61.738 61.738 62.606 -0.868 RESID 28 (F): CB 39.182 39.182 39.601 -0.419 RESID 28 (F): H 8.572 8.572 8.293 0.279 RESID 29 (L): N 118.508 118.508 120.306 -1.798 RESID 29 (L): HA 3.712 3.712 3.882 -0.170 RESID 29 (L): C 178.103 178.103 178.713 -0.610 RESID 29 (L): CA 58.171 58.171 58.000 0.171 RESID 29 (L): CB 41.995 41.995 41.675 0.320 RESID 29 (L): H 8.631 8.631 8.313 0.318 RESID 30 (F): N 117.713 117.713 118.581 -0.868 RESID 30 (F): HA 3.859 3.859 4.180 -0.321 RESID 30 (F): CA 61.654 61.654 61.846 -0.192 RESID 30 (F): CB 38.855 38.855 38.849 0.006 RESID 30 (F): H 8.701 8.701 8.618 0.083 RESID 31 (S): N 115.131 115.131 115.608 -0.477 RESID 31 (S): HA 3.933 3.933 4.166 -0.233 RESID 31 (S): C 175.646 175.646 176.709 -1.063 RESID 31 (S): CA 63.631 63.631 61.837 1.794 RESID 31 (S): CB 62.767 62.767 62.927 -0.160 RESID 31 (S): H 8.137 8.137 8.108 0.029 RESID 32 (V): N 120.892 120.892 122.318 -1.426 RESID 32 (V): HA 3.461 3.461 3.603 -0.142 RESID 32 (V): C 178.552 178.552 177.507 1.045 RESID 32 (V): CA 66.397 66.397 66.136 0.261 RESID 32 (V): CB 31.352 31.352 31.333 0.019 RESID 32 (V): H 7.820 7.820 8.076 -0.256 RESID 33 (V): N 121.892 121.892 119.915 1.977 RESID 33 (V): HA 3.403 3.403 3.608 -0.205 RESID 33 (V): C 177.129 177.129 178.417 -1.288 RESID 33 (V): CA 67.702 67.702 66.532 1.169 RESID 33 (V): CB 31.405 31.405 31.023 0.382 RESID 33 (V): H 8.061 8.061 7.477 0.584 RESID 34 (I): N 117.742 117.742 117.878 -0.136 RESID 34 (I): HA 3.566 3.566 3.826 -0.260 RESID 34 (I): C 178.041 178.041 178.248 -0.207 RESID 34 (I): CA 64.340 64.340 64.448 -0.108 RESID 34 (I): CB 36.429 36.429 36.757 -0.328 RESID 34 (I): H 8.285 8.285 7.811 0.474 RESID 35 (G): N 107.221 107.221 108.974 -1.753 RESID 35 (G): C 174.842 174.842 176.091 -1.249 RESID 35 (G): CA 47.696 47.696 47.209 0.487 RESID 35 (G): H 8.676 8.676 7.428 1.248 RESID 36 (S): N 117.895 117.895 117.873 0.022 RESID 36 (S): HA 4.080 4.080 4.271 -0.191 RESID 36 (S): C 175.749 175.749 176.452 -0.703 RESID 36 (S): CA 63.895 63.895 61.900 1.995 RESID 36 (S): CB 63.038 63.038 63.099 -0.061 RESID 36 (S): H 8.185 8.185 7.886 0.299 RESID 37 (I): N 122.412 122.412 122.061 0.351 RESID 37 (I): HA 3.650 3.650 3.886 -0.236 RESID 37 (I): C 177.436 177.436 177.497 -0.061 RESID 37 (I): CA 66.079 66.079 64.094 1.986 RESID 37 (I): CB 37.947 37.947 38.291 -0.344 RESID 37 (I): H 7.971 7.971 8.052 -0.081 RESID 38 (Y): N 119.517 119.517 120.651 -1.134 RESID 38 (Y): HA 4.167 4.167 4.130 0.037 RESID 38 (Y): C 176.818 176.818 177.606 -0.788 RESID 38 (Y): CA 62.452 62.452 61.703 0.749 RESID 38 (Y): CB 38.266 38.266 38.024 0.242 RESID 38 (Y): H 8.450 8.450 8.207 0.243 RESID 39 (L): N 117.459 117.459 120.084 -2.625 RESID 39 (L): HA 3.697 3.697 3.829 -0.132 RESID 39 (L): C 178.873 178.873 178.660 0.213 RESID 39 (L): CA 57.930 57.930 58.668 -0.738 RESID 39 (L): CB 42.161 42.161 41.623 0.537 RESID 39 (L): H 8.369 8.369 7.789 0.580 RESID 40 (F): N 118.068 118.068 115.997 2.071 RESID 40 (F): C 177.002 177.002 178.258 -1.256 RESID 40 (F): CA 61.209 61.209 61.802 -0.593 RESID 40 (F): CB 35.567 35.567 38.712 -3.145 RESID 40 (F): H 8.317 8.317 7.999 0.318 RESID 41 (L): N 117.738 117.738 118.805 -1.067 RESID 41 (L): HA 3.981 3.981 4.147 -0.166 RESID 41 (L): C 177.917 177.917 178.426 -0.509 RESID 41 (L): CA 56.741 56.741 56.144 0.597 RESID 41 (L): CB 42.355 42.355 41.457 0.898 RESID 41 (L): H 8.309 8.309 7.830 0.479 RESID 42 (R): N 118.199 118.199 118.936 -0.737 RESID 42 (R): HA 4.011 4.011 4.153 -0.142 RESID 42 (R): CA 57.096 57.096 57.059 0.037 RESID 42 (R): CB 29.875 29.875 30.660 -0.785 RESID 42 (R): H 7.957 7.957 7.957 0.000 RESID 43 (K): N 119.027 119.027 115.614 3.413 RESID 43 (K): HA 4.174 4.174 4.407 -0.233 RESID 43 (K): C 176.558 176.558 176.178 0.380 RESID 43 (K): CA 56.430 56.430 55.035 1.395 RESID 43 (K): CB 32.576 32.576 32.723 -0.147 RESID 43 (K): H 7.799 7.799 7.310 0.489 RESID 44 (R): N 120.558 120.558 122.927 -2.369 RESID 44 (R): HA 4.172 4.172 4.318 -0.146 RESID 44 (R): C 175.813 175.813 175.514 0.299 RESID 44 (R): CA 56.216 56.216 56.106 0.110 RESID 44 (R): CB 30.658 30.658 29.062 1.596 RESID 44 (R): H 7.727 7.727 7.819 -0.092 RESID 45 (Q): N 122.179 122.179 119.883 2.296 RESID 45 (Q): C 173.795 173.795 173.432 0.363 RESID 45 (Q): CA 53.615 53.615 55.787 -2.172 RESID 45 (Q): CB 29.002 29.002 27.532 1.470 RESID 45 (Q): H 8.141 8.141 7.871 0.270 RESID 46 (P): HA 4.382 4.382 4.184 0.198 RESID 46 (P): C 176.477 176.477 177.169 -0.692 RESID 46 (P): CA 63.247 63.247 63.139 0.108 RESID 46 (P): CB 32.072 32.072 32.149 -0.077 RESID 47 (D): N 120.424 120.424 123.468 -3.044 RESID 47 (D): HA 4.586 4.586 4.431 0.155 RESID 47 (D): C 176.316 176.316 175.679 0.637 RESID 47 (D): CA 54.356 54.356 54.327 0.029 RESID 47 (D): CB 41.547 41.547 39.715 1.832 RESID 47 (D): H 8.333 8.333 8.623 -0.290 RESID 48 (G): N 108.892 108.892 108.717 0.175 RESID 48 (G): C 171.778 171.778 171.872 -0.094 RESID 48 (G): CA 44.630 44.630 44.526 0.104 RESID 48 (G): H 8.063 8.063 7.892 0.171 RESID 49 (P): HA 4.371 4.371 4.591 -0.220 RESID 49 (P): C 177.077 177.077 176.929 0.148 RESID 49 (P): CA 63.235 63.235 62.544 0.691 RESID 49 (P): CB 32.148 32.148 32.387 -0.239 RESID 50 (L): N 121.757 121.757 121.550 0.207 RESID 50 (L): HA 4.245 4.245 4.120 0.125 RESID 50 (L): C 177.320 177.320 176.240 1.080 RESID 50 (L): CA 55.264 55.264 54.848 0.416 RESID 50 (L): CB 42.248 42.248 41.633 0.615 RESID 50 (L): H 8.263 8.263 8.501 -0.238 RESID 51 (E): N 121.007 121.007 120.002 1.005 RESID 51 (E): CA 56.531 56.531 57.197 -0.666 RESID 51 (E): CB 30.370 30.370 30.385 -0.015 RESID 51 (E): H 8.166 8.166 8.289 -0.123 N HA C CA CB H RESID 3 (Y): -2.374 -0.026 -2.455 -0.849 0.588 -0.278 RESID 4 (F): -0.616 0.475 -2.206 -2.675 0.875 -0.954 RESID 5 (Y): 1.714 0.473 -1.423 -3.250 0.238 0.238 RESID 6 (V): -0.249 0.164 -1.317 -1.081 0.562 0.156 RESID 7 (T): -2.436 -0.161 -0.354 -0.198 -0.458 -0.548 RESID 8 (D): -2.057 0.103 ----- 0.238 0.583 -0.164 RESID 9 (Y): -0.566 0.092 -0.347 -0.612 0.502 0.075 RESID 10 (L): -2.119 -0.105 -0.814 0.279 2.044 0.399 RESID 11 (D): -0.205 -0.288 ----- 0.335 -3.237 0.449 RESID 12 (V): -2.106 ----- ----- 0.456 ----- -0.277 RESID 13 (P): ----- -0.425 ----- 0.607 -0.786 ----- RESID 14 (S): -0.896 0.021 ----- 0.355 ----- -0.213 RESID 15 (N): -1.409 0.017 -0.582 -0.241 -0.672 0.169 RESID 16 (I): -0.200 0.131 -0.226 -1.593 -0.188 -0.419 RESID 17 (A): 0.763 -0.224 -0.711 0.369 0.227 0.098 RESID 18 (K): -4.680 -0.318 -0.744 0.633 -0.331 0.373 RESID 19 (I): -4.273 0.073 -1.868 -0.043 1.195 -0.337 RESID 20 (I): -6.273 ----- ----- -1.380 0.616 -0.184 RESID 21 (I): ----- -0.228 -1.409 0.852 ----- ----- RESID 22 (G): -2.387 ----- ----- -0.351 ----- 0.398 RESID 23 (P): ----- ----- -1.326 0.415 0.593 ----- RESID 24 (L): -2.713 -0.146 -0.502 0.713 -0.083 -0.299 RESID 25 (I): -1.504 0.046 -0.853 1.433 0.642 0.016 RESID 26 (F): -0.723 -0.264 ----- -0.729 0.341 0.329 RESID 27 (V): -1.796 -0.331 0.706 0.598 -0.357 0.791 RESID 28 (F): 1.610 -0.089 -1.039 -0.868 -0.419 0.279 RESID 29 (L): -1.798 -0.170 -0.610 0.171 0.320 0.318 RESID 30 (F): -0.868 -0.321 ----- -0.192 0.006 0.083 RESID 31 (S): -0.477 -0.233 -1.063 1.794 -0.160 0.029 RESID 32 (V): -1.426 -0.142 1.045 0.261 0.019 -0.256 RESID 33 (V): 1.977 -0.205 -1.288 1.169 0.382 0.584 RESID 34 (I): -0.136 -0.260 -0.207 -0.108 -0.328 0.474 RESID 35 (G): -1.753 ----- -1.249 0.487 ----- 1.248 RESID 36 (S): 0.022 -0.191 -0.703 1.995 -0.061 0.299 RESID 37 (I): 0.351 -0.236 -0.061 1.986 -0.344 -0.081 RESID 38 (Y): -1.134 0.037 -0.788 0.749 0.242 0.243 RESID 39 (L): -2.625 -0.132 0.213 -0.738 0.537 0.580 RESID 40 (F): 2.071 ----- -1.256 -0.593 -3.145 0.318 RESID 41 (L): -1.067 -0.166 -0.509 0.597 0.898 0.479 RESID 42 (R): -0.737 -0.142 ----- 0.037 -0.785 0.000 RESID 43 (K): 3.413 -0.233 0.380 1.395 -0.147 0.489 RESID 44 (R): -2.369 -0.146 0.299 0.110 1.596 -0.092 RESID 45 (Q): 2.296 ----- 0.363 -2.172 1.470 0.270 RESID 46 (P): ----- 0.198 -0.692 0.108 -0.077 ----- RESID 47 (D): -3.044 0.155 0.637 0.029 1.832 -0.290 RESID 48 (G): 0.175 ----- -0.094 0.104 ----- 0.171 RESID 49 (P): ----- -0.220 0.148 0.691 -0.239 ----- RESID 50 (L): 0.207 0.125 1.080 0.416 0.615 -0.238 RESID 51 (E): 1.005 ----- ----- -0.666 -0.015 -0.123 DATA CS_STAT_INFO N RMS: 2.110 ppm Count: 45 Average Difference: 0.978 +/- 1.890 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 42 Average Difference: 0.089 +/- 0.206 ppm DATA CS_STAT_INFO C RMS: 1.013 ppm Count: 39 Average Difference: 0.595 +/- 0.830 ppm DATA CS_STAT_INFO CA RMS: 1.053 ppm Count: 50 Average Difference: 0.005 +/- 1.063 ppm DATA CS_STAT_INFO CB RMS: 0.978 ppm Count: 44 Average Difference: -0.125 +/- 0.981 ppm DATA CS_STAT_INFO HN RMS: 0.396 ppm Count: 45 Average Difference: -0.101 +/- 0.388 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.734 113.734 115.171 -1.437 RESID 2 (T): HA 4.076 4.076 4.793 -0.717 RESID 2 (T): C 174.729 174.729 175.656 -0.927 RESID 2 (T): CA 63.234 63.234 62.149 1.085 RESID 2 (T): CB 69.247 69.247 69.348 -0.101 RESID 2 (T): H 8.100 8.100 8.255 -0.155 RESID 3 (Y): N 119.785 119.785 122.635 -2.850 RESID 3 (Y): HA 4.239 4.239 4.113 0.126 RESID 3 (Y): C 175.468 175.468 176.803 -1.335 RESID 3 (Y): CA 59.361 59.361 61.025 -1.664 RESID 3 (Y): CB 38.536 38.536 38.360 0.176 RESID 3 (Y): H 7.911 7.911 8.464 -0.553 RESID 4 (F): N 117.223 117.223 116.681 0.542 RESID 4 (F): HA 4.440 4.440 4.166 0.274 RESID 4 (F): C 174.872 174.872 177.619 -2.747 RESID 4 (F): CA 58.593 58.593 61.427 -2.834 RESID 4 (F): CB 39.220 39.220 38.730 0.490 RESID 4 (F): H 7.634 7.634 8.431 -0.797 RESID 5 (Y): N 118.715 118.715 118.903 -0.188 RESID 5 (Y): HA 4.539 4.539 4.326 0.213 RESID 5 (Y): C 176.539 176.539 178.067 -1.528 RESID 5 (Y): CA 58.768 58.768 61.432 -2.664 RESID 5 (Y): CB 38.267 38.267 38.776 -0.509 RESID 5 (Y): H 7.877 7.877 8.937 -1.060 RESID 6 (V): N 118.275 118.275 119.529 -1.254 RESID 6 (V): HA 3.934 3.934 3.511 0.423 RESID 6 (V): C 176.487 176.487 178.206 -1.719 RESID 6 (V): CA 64.462 64.462 65.811 -1.349 RESID 6 (V): CB 31.983 31.983 31.145 0.838 RESID 6 (V): H 7.930 7.930 8.066 -0.136 RESID 7 (T): N 111.175 111.175 117.010 -5.835 RESID 7 (T): HA 4.212 4.212 4.135 0.077 RESID 7 (T): C 175.536 175.536 176.484 -0.948 RESID 7 (T): CA 64.289 64.289 67.492 -3.203 RESID 7 (T): CB 68.479 68.479 68.553 -0.074 RESID 7 (T): H 7.814 7.814 8.420 -0.606 RESID 8 (D): N 121.151 121.151 122.109 -0.958 RESID 8 (D): HA 4.446 4.446 4.665 -0.219 RESID 8 (D): CA 56.017 56.017 56.975 -0.958 RESID 8 (D): CB 40.695 40.695 40.269 0.426 RESID 8 (D): H 8.006 8.006 8.257 -0.251 RESID 9 (Y): N 117.806 117.806 119.096 -1.290 RESID 9 (Y): HA 4.341 4.341 4.295 0.046 RESID 9 (Y): C 176.025 176.025 176.350 -0.325 RESID 9 (Y): CA 59.525 59.525 60.365 -0.840 RESID 9 (Y): CB 39.333 39.333 39.020 0.313 RESID 9 (Y): H 7.726 7.726 7.502 0.224 RESID 10 (L): N 116.985 116.985 119.491 -2.506 RESID 10 (L): HA 4.277 4.277 4.354 -0.077 RESID 10 (L): C 175.391 175.391 175.556 -0.165 RESID 10 (L): CA 54.693 54.693 54.984 -0.291 RESID 10 (L): CB 43.009 43.009 41.100 1.909 RESID 10 (L): H 7.514 7.514 7.554 -0.040 RESID 11 (D): N 120.049 120.049 120.548 -0.499 RESID 11 (D): HA 4.516 4.516 4.814 -0.298 RESID 11 (D): CA 53.877 53.877 53.172 0.705 RESID 11 (D): CB 40.610 40.610 43.513 -2.903 RESID 11 (D): H 7.978 7.978 7.231 0.747 RESID 12 (V): N 118.837 118.837 121.649 -2.812 RESID 12 (V): CA 59.819 59.819 60.180 -0.361 RESID 12 (V): H 7.780 7.780 8.035 -0.255 RESID 13 (P): HA 4.080 4.080 4.637 -0.557 RESID 13 (P): CA 63.373 63.373 62.414 0.959 RESID 13 (P): CB 31.965 31.965 32.786 -0.821 RESID 14 (S): N 117.102 117.102 117.679 -0.577 RESID 14 (S): HA 4.080 4.080 3.983 0.097 RESID 14 (S): CA 61.149 61.149 60.945 0.204 RESID 14 (S): H 8.631 8.631 8.699 -0.068 RESID 15 (N): N 118.240 118.240 120.608 -2.368 RESID 15 (N): HA 4.504 4.504 4.493 0.011 RESID 15 (N): C 176.447 176.447 177.114 -0.667 RESID 15 (N): CA 55.409 55.409 56.229 -0.820 RESID 15 (N): CB 37.458 37.458 38.135 -0.677 RESID 15 (N): H 8.500 8.500 8.181 0.319 RESID 16 (I): N 118.674 118.674 118.463 0.211 RESID 16 (I): HA 3.985 3.985 3.992 -0.007 RESID 16 (I): C 176.784 176.784 177.134 -0.350 RESID 16 (I): CA 62.338 62.338 62.051 0.287 RESID 16 (I): CB 37.645 37.645 36.428 1.217 RESID 16 (I): H 7.499 7.499 8.338 -0.839 RESID 17 (A): N 123.146 123.146 123.032 0.114 RESID 17 (A): HA 3.906 3.906 4.126 -0.220 RESID 17 (A): C 178.295 178.295 179.644 -1.349 RESID 17 (A): CA 55.267 55.267 54.954 0.313 RESID 17 (A): CB 18.538 18.538 18.394 0.144 RESID 17 (A): H 8.154 8.154 8.144 0.010 RESID 18 (K): N 113.996 113.996 119.025 -5.029 RESID 18 (K): HA 3.949 3.949 4.268 -0.319 RESID 18 (K): C 177.195 177.195 177.952 -0.757 RESID 18 (K): CA 59.407 59.407 58.052 1.355 RESID 18 (K): CB 32.787 32.787 32.724 0.063 RESID 18 (K): H 7.867 7.867 7.570 0.297 RESID 19 (I): N 115.051 115.051 119.344 -4.293 RESID 19 (I): HA 4.050 4.050 3.924 0.126 RESID 19 (I): C 175.727 175.727 177.270 -1.543 RESID 19 (I): CA 62.912 62.912 64.120 -1.208 RESID 19 (I): CB 38.712 38.712 38.327 0.385 RESID 19 (I): H 7.395 7.395 7.541 -0.146 RESID 20 (I): N 113.857 113.857 119.678 -5.821 RESID 20 (I): CA 62.423 62.423 63.433 -1.010 RESID 20 (I): CB 38.872 38.872 38.520 0.352 RESID 20 (I): H 7.468 7.468 7.639 -0.171 RESID 21 (I): HA 3.863 3.863 4.027 -0.164 RESID 21 (I): C 176.210 176.210 178.311 -2.101 RESID 21 (I): CA 64.096 64.096 63.930 0.166 RESID 22 (G): N 106.975 106.975 109.543 -2.568 RESID 22 (G): CA 48.239 48.239 48.570 -0.331 RESID 22 (G): H 8.473 8.473 7.972 0.501 RESID 23 (P): C 177.086 177.086 178.321 -1.235 RESID 23 (P): CA 65.877 65.877 65.389 0.488 RESID 23 (P): CB 32.062 32.062 31.521 0.541 RESID 24 (L): N 115.805 115.805 118.822 -3.017 RESID 24 (L): HA 4.087 4.087 4.274 -0.187 RESID 24 (L): C 178.191 178.191 178.582 -0.391 RESID 24 (L): CA 58.482 58.482 57.870 0.612 RESID 24 (L): CB 41.967 41.967 42.304 -0.337 RESID 24 (L): H 7.855 7.855 8.411 -0.556 RESID 25 (I): N 118.715 118.715 120.623 -1.908 RESID 25 (I): HA 3.723 3.723 3.623 0.100 RESID 25 (I): C 177.615 177.615 178.419 -0.804 RESID 25 (I): CA 65.390 65.390 65.097 0.293 RESID 25 (I): CB 37.068 37.068 36.917 0.151 RESID 25 (I): H 8.373 8.373 8.328 0.045 RESID 26 (F): N 118.782 118.782 119.335 -0.553 RESID 26 (F): HA 3.982 3.982 4.309 -0.327 RESID 26 (F): CA 62.503 62.503 62.874 -0.371 RESID 26 (F): CB 39.069 39.069 38.320 0.749 RESID 26 (F): H 8.191 8.191 7.805 0.386 RESID 27 (V): N 118.263 118.263 119.526 -1.263 RESID 27 (V): HA 3.462 3.462 3.755 -0.293 RESID 27 (V): C 178.431 178.431 178.338 0.093 RESID 27 (V): CA 67.240 67.240 66.752 0.488 RESID 27 (V): CB 31.106 31.106 31.453 -0.347 RESID 27 (V): H 8.530 8.530 7.521 1.009 RESID 28 (F): N 122.020 122.020 120.547 1.473 RESID 28 (F): HA 4.165 4.165 4.302 -0.137 RESID 28 (F): C 176.323 176.323 177.612 -1.289 RESID 28 (F): CA 61.738 61.738 62.315 -0.577 RESID 28 (F): CB 39.182 39.182 39.303 -0.121 RESID 28 (F): H 8.572 8.572 8.325 0.247 RESID 29 (L): N 118.508 118.508 120.533 -2.025 RESID 29 (L): HA 3.712 3.712 3.953 -0.241 RESID 29 (L): C 178.103 178.103 178.852 -0.749 RESID 29 (L): CA 58.171 58.171 58.222 -0.051 RESID 29 (L): CB 41.995 41.995 41.748 0.247 RESID 29 (L): H 8.631 8.631 8.263 0.368 RESID 30 (F): N 117.713 117.713 118.611 -0.898 RESID 30 (F): HA 3.859 3.859 4.194 -0.335 RESID 30 (F): CA 61.654 61.654 62.541 -0.887 RESID 30 (F): CB 38.855 38.855 38.984 -0.129 RESID 30 (F): H 8.701 8.701 8.318 0.383 RESID 31 (S): N 115.131 115.131 116.012 -0.881 RESID 31 (S): HA 3.933 3.933 4.153 -0.220 RESID 31 (S): C 175.646 175.646 176.963 -1.317 RESID 31 (S): CA 63.631 63.631 61.599 2.031 RESID 31 (S): CB 62.767 62.767 62.916 -0.149 RESID 31 (S): H 8.137 8.137 7.824 0.313 RESID 32 (V): N 120.892 120.892 122.777 -1.885 RESID 32 (V): HA 3.461 3.461 3.717 -0.256 RESID 32 (V): C 178.552 178.552 177.605 0.947 RESID 32 (V): CA 66.397 66.397 66.525 -0.128 RESID 32 (V): CB 31.352 31.352 32.000 -0.648 RESID 32 (V): H 7.820 7.820 8.222 -0.402 RESID 33 (V): N 121.892 121.892 120.702 1.190 RESID 33 (V): HA 3.403 3.403 3.727 -0.324 RESID 33 (V): C 177.129 177.129 178.651 -1.522 RESID 33 (V): CA 67.702 67.702 66.437 1.265 RESID 33 (V): CB 31.405 31.405 31.507 -0.102 RESID 33 (V): H 8.061 8.061 7.918 0.143 RESID 34 (I): N 117.742 117.742 118.093 -0.351 RESID 34 (I): HA 3.566 3.566 3.961 -0.395 RESID 34 (I): C 178.041 178.041 178.640 -0.599 RESID 34 (I): CA 64.340 64.340 63.159 1.181 RESID 34 (I): CB 36.429 36.429 35.846 0.583 RESID 34 (I): H 8.285 8.285 8.335 -0.050 RESID 35 (G): N 107.221 107.221 109.135 -1.914 RESID 35 (G): C 174.842 174.842 176.193 -1.351 RESID 35 (G): CA 47.696 47.696 47.403 0.293 RESID 35 (G): H 8.676 8.676 7.890 0.786 RESID 36 (S): N 117.895 117.895 117.500 0.395 RESID 36 (S): HA 4.080 4.080 4.268 -0.188 RESID 36 (S): C 175.749 175.749 176.466 -0.717 RESID 36 (S): CA 63.895 63.895 60.921 2.974 RESID 36 (S): CB 63.038 63.038 63.064 -0.026 RESID 36 (S): H 8.185 8.185 7.864 0.321 RESID 37 (I): N 122.412 122.412 122.307 0.105 RESID 37 (I): HA 3.650 3.650 4.030 -0.380 RESID 37 (I): C 177.436 177.436 177.625 -0.189 RESID 37 (I): CA 66.079 66.079 63.589 2.490 RESID 37 (I): CB 37.947 37.947 38.184 -0.237 RESID 37 (I): H 7.971 7.971 7.877 0.094 RESID 38 (Y): N 119.517 119.517 120.511 -0.994 RESID 38 (Y): HA 4.167 4.167 4.110 0.057 RESID 38 (Y): C 176.818 176.818 178.308 -1.490 RESID 38 (Y): CA 62.452 62.452 62.690 -0.238 RESID 38 (Y): CB 38.266 38.266 38.004 0.262 RESID 38 (Y): H 8.450 8.450 8.363 0.087 RESID 39 (L): N 117.459 117.459 119.165 -1.706 RESID 39 (L): HA 3.697 3.697 3.870 -0.173 RESID 39 (L): C 178.873 178.873 179.190 -0.317 RESID 39 (L): CA 57.930 57.930 57.804 0.126 RESID 39 (L): CB 42.161 42.161 41.542 0.619 RESID 39 (L): H 8.369 8.369 7.749 0.620 RESID 40 (F): N 118.068 118.068 118.074 -0.006 RESID 40 (F): C 177.002 177.002 177.702 -0.700 RESID 40 (F): CA 61.209 61.209 61.140 0.069 RESID 40 (F): CB 35.567 35.567 38.751 -3.184 RESID 40 (F): H 8.317 8.317 8.271 0.046 RESID 41 (L): N 117.738 117.738 119.351 -1.613 RESID 41 (L): HA 3.981 3.981 4.083 -0.102 RESID 41 (L): C 177.917 177.917 178.151 -0.234 RESID 41 (L): CA 56.741 56.741 55.660 1.081 RESID 41 (L): CB 42.355 42.355 40.725 1.630 RESID 41 (L): H 8.309 8.309 8.450 -0.141 RESID 42 (R): N 118.199 118.199 119.479 -1.280 RESID 42 (R): HA 4.011 4.011 4.012 -0.001 RESID 42 (R): CA 57.096 57.096 57.828 -0.732 RESID 42 (R): CB 29.875 29.875 29.819 0.056 RESID 42 (R): H 7.957 7.957 7.431 0.526 RESID 43 (K): N 119.027 119.027 116.725 2.302 RESID 43 (K): HA 4.174 4.174 4.043 0.131 RESID 43 (K): C 176.558 176.558 176.857 -0.299 RESID 43 (K): CA 56.430 56.430 56.415 0.015 RESID 43 (K): CB 32.576 32.576 31.435 1.141 RESID 43 (K): H 7.799 7.799 7.340 0.459 RESID 44 (R): N 120.558 120.558 120.723 -0.165 RESID 44 (R): HA 4.172 4.172 3.985 0.187 RESID 44 (R): C 175.813 175.813 175.465 0.348 RESID 44 (R): CA 56.216 56.216 57.557 -1.341 RESID 44 (R): CB 30.658 30.658 30.360 0.298 RESID 44 (R): H 7.727 7.727 7.534 0.193 RESID 45 (Q): N 122.179 122.179 122.839 -0.660 RESID 45 (Q): C 173.795 173.795 173.261 0.534 RESID 45 (Q): CA 53.615 53.615 53.380 0.235 RESID 45 (Q): CB 29.002 29.002 29.336 -0.334 RESID 45 (Q): H 8.141 8.141 8.252 -0.111 RESID 46 (P): HA 4.382 4.382 4.226 0.156 RESID 46 (P): C 176.477 176.477 177.115 -0.638 RESID 46 (P): CA 63.247 63.247 62.947 0.301 RESID 46 (P): CB 32.072 32.072 32.098 -0.026 RESID 47 (D): N 120.424 120.424 120.912 -0.488 RESID 47 (D): HA 4.586 4.586 4.431 0.155 RESID 47 (D): C 176.316 176.316 176.331 -0.015 RESID 47 (D): CA 54.356 54.356 54.724 -0.368 RESID 47 (D): CB 41.547 41.547 39.647 1.900 RESID 47 (D): H 8.333 8.333 8.596 -0.263 RESID 48 (G): N 108.892 108.892 108.596 0.296 RESID 48 (G): C 171.778 171.778 172.589 -0.811 RESID 48 (G): CA 44.630 44.630 43.624 1.006 RESID 48 (G): H 8.063 8.063 8.004 0.059 RESID 49 (P): HA 4.371 4.371 4.482 -0.111 RESID 49 (P): C 177.077 177.077 176.323 0.754 RESID 49 (P): CA 63.235 63.235 62.716 0.519 RESID 49 (P): CB 32.148 32.148 31.690 0.458 RESID 50 (L): N 121.757 121.757 124.499 -2.742 RESID 50 (L): HA 4.245 4.245 4.061 0.184 RESID 50 (L): C 177.320 177.320 177.784 -0.464 RESID 50 (L): CA 55.264 55.264 56.970 -1.706 RESID 50 (L): CB 42.248 42.248 41.878 0.370 RESID 50 (L): H 8.263 8.263 8.583 -0.320 RESID 51 (E): N 121.007 121.007 117.069 3.938 RESID 51 (E): CA 56.531 56.531 55.319 1.212 RESID 51 (E): CB 30.370 30.370 31.657 -1.287 RESID 51 (E): H 8.166 8.166 7.905 0.261 N HA C CA CB H RESID 3 (Y): -2.850 0.126 -1.335 -1.664 0.176 -0.553 RESID 4 (F): 0.542 0.274 -2.747 -2.834 0.490 -0.797 RESID 5 (Y): -0.188 0.213 -1.528 -2.664 -0.509 -1.060 RESID 6 (V): -1.254 0.423 -1.719 -1.349 0.838 -0.136 RESID 7 (T): -5.835 0.077 -0.948 -3.203 -0.074 -0.606 RESID 8 (D): -0.958 -0.219 ----- -0.958 0.426 -0.251 RESID 9 (Y): -1.290 0.046 -0.325 -0.840 0.313 0.224 RESID 10 (L): -2.506 -0.077 -0.165 -0.291 1.909 -0.040 RESID 11 (D): -0.499 -0.298 ----- 0.705 -2.903 0.747 RESID 12 (V): -2.812 ----- ----- -0.361 ----- -0.255 RESID 13 (P): ----- -0.557 ----- 0.959 -0.821 ----- RESID 14 (S): -0.577 0.097 ----- 0.204 ----- -0.068 RESID 15 (N): -2.368 0.011 -0.667 -0.820 -0.677 0.319 RESID 16 (I): 0.211 -0.007 -0.350 0.287 1.217 -0.839 RESID 17 (A): 0.114 -0.220 -1.349 0.313 0.144 0.010 RESID 18 (K): -5.029 -0.319 -0.757 1.355 0.063 0.297 RESID 19 (I): -4.293 0.126 -1.543 -1.208 0.385 -0.146 RESID 20 (I): -5.821 ----- ----- -1.010 0.352 -0.171 RESID 21 (I): ----- -0.164 -2.101 0.166 ----- ----- RESID 22 (G): -2.568 ----- ----- -0.331 ----- 0.501 RESID 23 (P): ----- ----- -1.235 0.488 0.541 ----- RESID 24 (L): -3.017 -0.187 -0.391 0.612 -0.337 -0.556 RESID 25 (I): -1.908 0.100 -0.804 0.293 0.151 0.045 RESID 26 (F): -0.553 -0.327 ----- -0.371 0.749 0.386 RESID 27 (V): -1.263 -0.293 0.093 0.488 -0.347 1.009 RESID 28 (F): 1.473 -0.137 -1.289 -0.577 -0.121 0.247 RESID 29 (L): -2.025 -0.241 -0.749 -0.051 0.247 0.368 RESID 30 (F): -0.898 -0.335 ----- -0.887 -0.129 0.383 RESID 31 (S): -0.881 -0.220 -1.317 2.031 -0.149 0.313 RESID 32 (V): -1.885 -0.256 0.947 -0.128 -0.648 -0.402 RESID 33 (V): 1.190 -0.324 -1.522 1.265 -0.102 0.143 RESID 34 (I): -0.351 -0.395 -0.599 1.181 0.583 -0.050 RESID 35 (G): -1.914 ----- -1.351 0.293 ----- 0.786 RESID 36 (S): 0.395 -0.188 -0.717 2.974 -0.026 0.321 RESID 37 (I): 0.105 -0.380 -0.189 2.490 -0.237 0.094 RESID 38 (Y): -0.994 0.057 -1.490 -0.238 0.262 0.087 RESID 39 (L): -1.706 -0.173 -0.317 0.126 0.619 0.620 RESID 40 (F): -0.006 ----- -0.700 0.069 -3.184 0.046 RESID 41 (L): -1.613 -0.102 -0.234 1.081 1.630 -0.141 RESID 42 (R): -1.280 -0.001 ----- -0.732 0.056 0.526 RESID 43 (K): 2.302 0.131 -0.299 0.015 1.141 0.459 RESID 44 (R): -0.165 0.187 0.348 -1.341 0.298 0.193 RESID 45 (Q): -0.660 ----- 0.534 0.235 -0.334 -0.111 RESID 46 (P): ----- 0.156 -0.638 0.301 -0.026 ----- RESID 47 (D): -0.488 0.155 -0.015 -0.368 1.900 -0.263 RESID 48 (G): 0.296 ----- -0.811 1.006 ----- 0.059 RESID 49 (P): ----- -0.111 0.754 0.519 0.458 ----- RESID 50 (L): -2.742 0.184 -0.464 -1.706 0.370 -0.320 RESID 51 (E): 3.938 ----- ----- 1.212 -1.287 0.261 DATA CS_STAT_INFO N RMS: 2.221 ppm Count: 45 Average Difference: 1.202 +/- 1.889 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 42 Average Difference: 0.094 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 1.059 ppm Count: 39 Average Difference: 0.741 +/- 0.766 ppm DATA CS_STAT_INFO CA RMS: 1.214 ppm Count: 50 Average Difference: 0.044 +/- 1.226 ppm DATA CS_STAT_INFO CB RMS: 0.941 ppm Count: 44 Average Difference: -0.075 +/- 0.948 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 45 Average Difference: -0.034 +/- 0.437 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.734 113.734 112.462 1.272 RESID 2 (T): HA 4.076 4.076 4.468 -0.392 RESID 2 (T): C 174.729 174.729 174.737 -0.008 RESID 2 (T): CA 63.234 63.234 61.981 1.253 RESID 2 (T): CB 69.247 69.247 69.162 0.085 RESID 2 (T): H 8.100 8.100 7.794 0.306 RESID 3 (Y): N 119.785 119.785 118.727 1.058 RESID 3 (Y): HA 4.239 4.239 4.835 -0.596 RESID 3 (Y): C 175.468 175.468 177.212 -1.744 RESID 3 (Y): CA 59.361 59.361 56.895 2.466 RESID 3 (Y): CB 38.536 38.536 37.178 1.358 RESID 3 (Y): H 7.911 7.911 6.892 1.019 RESID 4 (F): N 117.223 117.223 120.278 -3.055 RESID 4 (F): HA 4.440 4.440 4.069 0.371 RESID 4 (F): C 174.872 174.872 176.716 -1.844 RESID 4 (F): CA 58.593 58.593 61.559 -2.966 RESID 4 (F): CB 39.220 39.220 38.682 0.538 RESID 4 (F): H 7.634 7.634 7.832 -0.198 RESID 5 (Y): N 118.715 118.715 114.693 4.022 RESID 5 (Y): HA 4.539 4.539 4.268 0.271 RESID 5 (Y): C 176.539 176.539 178.194 -1.655 RESID 5 (Y): CA 58.768 58.768 61.558 -2.790 RESID 5 (Y): CB 38.267 38.267 37.971 0.296 RESID 5 (Y): H 7.877 7.877 8.198 -0.321 RESID 6 (V): N 118.275 118.275 118.611 -0.336 RESID 6 (V): HA 3.934 3.934 3.866 0.068 RESID 6 (V): C 176.487 176.487 178.341 -1.854 RESID 6 (V): CA 64.462 64.462 65.009 -0.547 RESID 6 (V): CB 31.983 31.983 30.640 1.343 RESID 6 (V): H 7.930 7.930 8.535 -0.605 RESID 7 (T): N 111.175 111.175 116.162 -4.987 RESID 7 (T): HA 4.212 4.212 4.232 -0.020 RESID 7 (T): C 175.536 175.536 176.175 -0.639 RESID 7 (T): CA 64.289 64.289 65.253 -0.964 RESID 7 (T): CB 68.479 68.479 68.011 0.468 RESID 7 (T): H 7.814 7.814 8.364 -0.550 RESID 8 (D): N 121.151 121.151 122.459 -1.308 RESID 8 (D): HA 4.446 4.446 4.504 -0.058 RESID 8 (D): CA 56.017 56.017 56.627 -0.610 RESID 8 (D): CB 40.695 40.695 40.460 0.235 RESID 8 (D): H 8.006 8.006 8.790 -0.784 RESID 9 (Y): N 117.806 117.806 117.968 -0.162 RESID 9 (Y): HA 4.341 4.341 4.460 -0.119 RESID 9 (Y): C 176.025 176.025 176.652 -0.627 RESID 9 (Y): CA 59.525 59.525 59.634 -0.109 RESID 9 (Y): CB 39.333 39.333 39.557 -0.224 RESID 9 (Y): H 7.726 7.726 7.526 0.200 RESID 10 (L): N 116.985 116.985 121.518 -4.533 RESID 10 (L): HA 4.277 4.277 4.462 -0.185 RESID 10 (L): C 175.391 175.391 175.194 0.197 RESID 10 (L): CA 54.693 54.693 54.601 0.092 RESID 10 (L): CB 43.009 43.009 41.785 1.224 RESID 10 (L): H 7.514 7.514 7.289 0.225 RESID 11 (D): N 120.049 120.049 120.659 -0.610 RESID 11 (D): HA 4.516 4.516 4.846 -0.330 RESID 11 (D): CA 53.877 53.877 53.644 0.233 RESID 11 (D): CB 40.610 40.610 42.516 -1.906 RESID 11 (D): H 7.978 7.978 7.352 0.626 RESID 12 (V): N 118.837 118.837 123.953 -5.116 RESID 12 (V): CA 59.819 59.819 59.785 0.034 RESID 12 (V): H 7.780 7.780 8.130 -0.350 RESID 13 (P): HA 4.080 4.080 4.576 -0.496 RESID 13 (P): CA 63.373 63.373 62.722 0.651 RESID 13 (P): CB 31.965 31.965 32.587 -0.622 RESID 14 (S): N 117.102 117.102 117.892 -0.790 RESID 14 (S): HA 4.080 4.080 4.156 -0.076 RESID 14 (S): CA 61.149 61.149 59.982 1.167 RESID 14 (S): H 8.631 8.631 8.628 0.003 RESID 15 (N): N 118.240 118.240 119.959 -1.719 RESID 15 (N): HA 4.504 4.504 4.478 0.026 RESID 15 (N): C 176.447 176.447 177.236 -0.789 RESID 15 (N): CA 55.409 55.409 55.919 -0.510 RESID 15 (N): CB 37.458 37.458 38.227 -0.769 RESID 15 (N): H 8.500 8.500 8.445 0.055 RESID 16 (I): N 118.674 118.674 119.112 -0.438 RESID 16 (I): HA 3.985 3.985 3.888 0.097 RESID 16 (I): C 176.784 176.784 176.821 -0.037 RESID 16 (I): CA 62.338 62.338 63.664 -1.326 RESID 16 (I): CB 37.645 37.645 37.800 -0.155 RESID 16 (I): H 7.499 7.499 7.929 -0.430 RESID 17 (A): N 123.146 123.146 122.635 0.511 RESID 17 (A): HA 3.906 3.906 4.123 -0.217 RESID 17 (A): C 178.295 178.295 179.299 -1.004 RESID 17 (A): CA 55.267 55.267 54.970 0.297 RESID 17 (A): CB 18.538 18.538 18.360 0.178 RESID 17 (A): H 8.154 8.154 8.100 0.054 RESID 18 (K): N 113.996 113.996 118.978 -4.982 RESID 18 (K): HA 3.949 3.949 4.235 -0.286 RESID 18 (K): C 177.195 177.195 178.063 -0.868 RESID 18 (K): CA 59.407 59.407 58.053 1.354 RESID 18 (K): CB 32.787 32.787 32.752 0.035 RESID 18 (K): H 7.867 7.867 7.501 0.366 RESID 19 (I): N 115.051 115.051 119.169 -4.118 RESID 19 (I): HA 4.050 4.050 3.846 0.204 RESID 19 (I): C 175.727 175.727 177.338 -1.611 RESID 19 (I): CA 62.912 62.912 64.028 -1.116 RESID 19 (I): CB 38.712 38.712 38.454 0.258 RESID 19 (I): H 7.395 7.395 7.664 -0.269 RESID 20 (I): N 113.857 113.857 119.715 -5.858 RESID 20 (I): CA 62.423 62.423 61.988 0.435 RESID 20 (I): CB 38.872 38.872 39.306 -0.434 RESID 20 (I): H 7.468 7.468 7.454 0.014 RESID 21 (I): HA 3.863 3.863 4.212 -0.349 RESID 21 (I): C 176.210 176.210 177.341 -1.131 RESID 21 (I): CA 64.096 64.096 60.948 3.148 RESID 22 (G): N 106.975 106.975 109.691 -2.716 RESID 22 (G): CA 48.239 48.239 48.427 -0.188 RESID 22 (G): H 8.473 8.473 7.928 0.545 RESID 23 (P): C 177.086 177.086 178.109 -1.023 RESID 23 (P): CA 65.877 65.877 65.212 0.665 RESID 23 (P): CB 32.062 32.062 31.376 0.686 RESID 24 (L): N 115.805 115.805 118.721 -2.916 RESID 24 (L): HA 4.087 4.087 4.259 -0.172 RESID 24 (L): C 178.191 178.191 178.539 -0.348 RESID 24 (L): CA 58.482 58.482 57.672 0.810 RESID 24 (L): CB 41.967 41.967 42.246 -0.279 RESID 24 (L): H 7.855 7.855 7.920 -0.065 RESID 25 (I): N 118.715 118.715 120.797 -2.082 RESID 25 (I): HA 3.723 3.723 3.666 0.057 RESID 25 (I): C 177.615 177.615 178.344 -0.729 RESID 25 (I): CA 65.390 65.390 65.623 -0.233 RESID 25 (I): CB 37.068 37.068 37.781 -0.713 RESID 25 (I): H 8.373 8.373 8.270 0.103 RESID 26 (F): N 118.782 118.782 118.548 0.234 RESID 26 (F): HA 3.982 3.982 4.383 -0.401 RESID 26 (F): CA 62.503 62.503 61.466 1.037 RESID 26 (F): CB 39.069 39.069 37.850 1.218 RESID 26 (F): H 8.191 8.191 8.100 0.091 RESID 27 (V): N 118.263 118.263 120.135 -1.872 RESID 27 (V): HA 3.462 3.462 3.813 -0.351 RESID 27 (V): C 178.431 178.431 178.092 0.339 RESID 27 (V): CA 67.240 67.240 65.547 1.693 RESID 27 (V): CB 31.106 31.106 31.221 -0.115 RESID 27 (V): H 8.530 8.530 7.762 0.768 RESID 28 (F): N 122.020 122.020 120.849 1.171 RESID 28 (F): HA 4.165 4.165 4.289 -0.124 RESID 28 (F): C 176.323 176.323 177.545 -1.222 RESID 28 (F): CA 61.738 61.738 62.520 -0.782 RESID 28 (F): CB 39.182 39.182 39.286 -0.104 RESID 28 (F): H 8.572 8.572 8.289 0.283 RESID 29 (L): N 118.508 118.508 120.870 -2.362 RESID 29 (L): HA 3.712 3.712 4.034 -0.322 RESID 29 (L): C 178.103 178.103 178.402 -0.299 RESID 29 (L): CA 58.171 58.171 58.103 0.068 RESID 29 (L): CB 41.995 41.995 41.616 0.379 RESID 29 (L): H 8.631 8.631 8.220 0.411 RESID 30 (F): N 117.713 117.713 118.371 -0.658 RESID 30 (F): HA 3.859 3.859 4.152 -0.293 RESID 30 (F): CA 61.654 61.654 62.572 -0.918 RESID 30 (F): CB 38.855 38.855 38.731 0.124 RESID 30 (F): H 8.701 8.701 8.553 0.148 RESID 31 (S): N 115.131 115.131 116.034 -0.903 RESID 31 (S): HA 3.933 3.933 4.200 -0.267 RESID 31 (S): C 175.646 175.646 176.565 -0.919 RESID 31 (S): CA 63.631 63.631 62.475 1.156 RESID 31 (S): CB 62.767 62.767 62.939 -0.172 RESID 31 (S): H 8.137 8.137 8.092 0.045 RESID 32 (V): N 120.892 120.892 122.124 -1.232 RESID 32 (V): HA 3.461 3.461 3.636 -0.175 RESID 32 (V): C 178.552 178.552 177.215 1.337 RESID 32 (V): CA 66.397 66.397 66.824 -0.427 RESID 32 (V): CB 31.352 31.352 31.787 -0.435 RESID 32 (V): H 7.820 7.820 8.082 -0.262 RESID 33 (V): N 121.892 121.892 120.602 1.290 RESID 33 (V): HA 3.403 3.403 3.722 -0.319 RESID 33 (V): C 177.129 177.129 178.672 -1.543 RESID 33 (V): CA 67.702 67.702 66.153 1.549 RESID 33 (V): CB 31.405 31.405 31.101 0.304 RESID 33 (V): H 8.061 8.061 7.608 0.453 RESID 34 (I): N 117.742 117.742 118.765 -1.023 RESID 34 (I): HA 3.566 3.566 3.876 -0.310 RESID 34 (I): C 178.041 178.041 177.907 0.134 RESID 34 (I): CA 64.340 64.340 62.840 1.500 RESID 34 (I): CB 36.429 36.429 36.800 -0.371 RESID 34 (I): H 8.285 8.285 7.890 0.395 RESID 35 (G): N 107.221 107.221 108.749 -1.528 RESID 35 (G): C 174.842 174.842 176.263 -1.421 RESID 35 (G): CA 47.696 47.696 47.408 0.288 RESID 35 (G): H 8.676 8.676 8.002 0.674 RESID 36 (S): N 117.895 117.895 117.776 0.119 RESID 36 (S): HA 4.080 4.080 4.340 -0.260 RESID 36 (S): C 175.749 175.749 176.977 -1.228 RESID 36 (S): CA 63.895 63.895 61.643 2.252 RESID 36 (S): CB 63.038 63.038 63.011 0.027 RESID 36 (S): H 8.185 8.185 8.531 -0.346 RESID 37 (I): N 122.412 122.412 123.102 -0.690 RESID 37 (I): HA 3.650 3.650 3.973 -0.323 RESID 37 (I): C 177.436 177.436 177.304 0.132 RESID 37 (I): CA 66.079 66.079 64.005 2.074 RESID 37 (I): CB 37.947 37.947 37.216 0.731 RESID 37 (I): H 7.971 7.971 8.076 -0.105 RESID 38 (Y): N 119.517 119.517 121.497 -1.980 RESID 38 (Y): HA 4.167 4.167 4.084 0.083 RESID 38 (Y): C 176.818 176.818 177.777 -0.959 RESID 38 (Y): CA 62.452 62.452 62.514 -0.062 RESID 38 (Y): CB 38.266 38.266 38.194 0.072 RESID 38 (Y): H 8.450 8.450 7.818 0.632 RESID 39 (L): N 117.459 117.459 118.692 -1.233 RESID 39 (L): HA 3.697 3.697 4.055 -0.358 RESID 39 (L): C 178.873 178.873 178.786 0.087 RESID 39 (L): CA 57.930 57.930 57.959 -0.029 RESID 39 (L): CB 42.161 42.161 41.494 0.667 RESID 39 (L): H 8.369 8.369 7.745 0.624 RESID 40 (F): N 118.068 118.068 119.279 -1.211 RESID 40 (F): C 177.002 177.002 176.904 0.098 RESID 40 (F): CA 61.209 61.209 60.549 0.660 RESID 40 (F): CB 35.567 35.567 39.358 -3.791 RESID 40 (F): H 8.317 8.317 7.450 0.867 RESID 41 (L): N 117.738 117.738 121.305 -3.567 RESID 41 (L): HA 3.981 3.981 3.987 -0.006 RESID 41 (L): C 177.917 177.917 177.372 0.545 RESID 41 (L): CA 56.741 56.741 55.437 1.304 RESID 41 (L): CB 42.355 42.355 41.888 0.467 RESID 41 (L): H 8.309 8.309 8.758 -0.449 RESID 42 (R): N 118.199 118.199 120.226 -2.027 RESID 42 (R): HA 4.011 4.011 3.638 0.373 RESID 42 (R): CA 57.096 57.096 58.593 -1.498 RESID 42 (R): CB 29.875 29.875 29.700 0.175 RESID 42 (R): H 7.957 7.957 8.172 -0.215 RESID 43 (K): N 119.027 119.027 116.538 2.489 RESID 43 (K): HA 4.174 4.174 4.076 0.098 RESID 43 (K): C 176.558 176.558 176.618 -0.060 RESID 43 (K): CA 56.430 56.430 56.508 -0.078 RESID 43 (K): CB 32.576 32.576 31.854 0.722 RESID 43 (K): H 7.799 7.799 7.254 0.545 RESID 44 (R): N 120.558 120.558 119.386 1.172 RESID 44 (R): HA 4.172 4.172 3.808 0.364 RESID 44 (R): C 175.813 175.813 175.507 0.306 RESID 44 (R): CA 56.216 56.216 58.027 -1.811 RESID 44 (R): CB 30.658 30.658 28.637 2.021 RESID 44 (R): H 7.727 7.727 8.004 -0.277 RESID 45 (Q): N 122.179 122.179 114.934 7.245 RESID 45 (Q): C 173.795 173.795 173.732 0.063 RESID 45 (Q): CA 53.615 53.615 55.888 -2.273 RESID 45 (Q): CB 29.002 29.002 26.891 2.111 RESID 45 (Q): H 8.141 8.141 8.581 -0.440 RESID 46 (P): HA 4.382 4.382 4.295 0.087 RESID 46 (P): C 176.477 176.477 177.162 -0.685 RESID 46 (P): CA 63.247 63.247 63.788 -0.541 RESID 46 (P): CB 32.072 32.072 31.773 0.299 RESID 47 (D): N 120.424 120.424 118.500 1.924 RESID 47 (D): HA 4.586 4.586 4.470 0.116 RESID 47 (D): C 176.316 176.316 176.649 -0.333 RESID 47 (D): CA 54.356 54.356 52.830 1.526 RESID 47 (D): CB 41.547 41.547 38.187 3.360 RESID 47 (D): H 8.333 8.333 8.376 -0.043 RESID 48 (G): N 108.892 108.892 108.355 0.537 RESID 48 (G): C 171.778 171.778 175.047 -3.269 RESID 48 (G): CA 44.630 44.630 43.996 0.634 RESID 48 (G): H 8.063 8.063 8.168 -0.105 RESID 49 (P): HA 4.371 4.371 4.294 0.077 RESID 49 (P): C 177.077 177.077 175.913 1.164 RESID 49 (P): CA 63.235 63.235 63.481 -0.246 RESID 49 (P): CB 32.148 32.148 29.866 2.282 RESID 50 (L): N 121.757 121.757 119.125 2.632 RESID 50 (L): HA 4.245 4.245 4.233 0.012 RESID 50 (L): C 177.320 177.320 178.141 -0.821 RESID 50 (L): CA 55.264 55.264 55.162 0.102 RESID 50 (L): CB 42.248 42.248 42.263 -0.014 RESID 50 (L): H 8.263 8.263 8.302 -0.039 RESID 51 (E): N 121.007 121.007 117.511 3.496 RESID 51 (E): CA 56.531 56.531 57.221 -0.690 RESID 51 (E): CB 30.370 30.370 28.576 1.794 RESID 51 (E): H 8.166 8.166 8.215 -0.049 N HA C CA CB H RESID 3 (Y): 1.058 -0.596 -1.744 2.466 1.358 1.019 RESID 4 (F): -3.055 0.371 -1.844 -2.966 0.538 -0.198 RESID 5 (Y): 4.022 0.271 -1.655 -2.790 0.296 -0.321 RESID 6 (V): -0.336 0.068 -1.854 -0.547 1.343 -0.605 RESID 7 (T): -4.987 -0.020 -0.639 -0.964 0.468 -0.550 RESID 8 (D): -1.308 -0.058 ----- -0.610 0.235 -0.784 RESID 9 (Y): -0.162 -0.119 -0.627 -0.109 -0.224 0.200 RESID 10 (L): -4.533 -0.185 0.197 0.092 1.224 0.225 RESID 11 (D): -0.610 -0.330 ----- 0.233 -1.906 0.626 RESID 12 (V): -5.116 ----- ----- 0.034 ----- -0.350 RESID 13 (P): ----- -0.496 ----- 0.651 -0.622 ----- RESID 14 (S): -0.790 -0.076 ----- 1.167 ----- 0.003 RESID 15 (N): -1.719 0.026 -0.789 -0.510 -0.769 0.055 RESID 16 (I): -0.438 0.097 -0.037 -1.326 -0.155 -0.430 RESID 17 (A): 0.511 -0.217 -1.004 0.297 0.178 0.054 RESID 18 (K): -4.982 -0.286 -0.868 1.354 0.035 0.366 RESID 19 (I): -4.118 0.204 -1.611 -1.116 0.258 -0.269 RESID 20 (I): -5.858 ----- ----- 0.435 -0.434 0.014 RESID 21 (I): ----- -0.349 -1.131 3.148 ----- ----- RESID 22 (G): -2.716 ----- ----- -0.188 ----- 0.545 RESID 23 (P): ----- ----- -1.023 0.665 0.686 ----- RESID 24 (L): -2.916 -0.172 -0.348 0.810 -0.279 -0.065 RESID 25 (I): -2.082 0.057 -0.729 -0.233 -0.713 0.103 RESID 26 (F): 0.234 -0.401 ----- 1.037 1.218 0.091 RESID 27 (V): -1.872 -0.351 0.339 1.693 -0.115 0.768 RESID 28 (F): 1.171 -0.124 -1.222 -0.782 -0.104 0.283 RESID 29 (L): -2.362 -0.322 -0.299 0.068 0.379 0.411 RESID 30 (F): -0.658 -0.293 ----- -0.918 0.124 0.148 RESID 31 (S): -0.903 -0.267 -0.919 1.156 -0.172 0.045 RESID 32 (V): -1.232 -0.175 1.337 -0.427 -0.435 -0.262 RESID 33 (V): 1.290 -0.319 -1.543 1.549 0.304 0.453 RESID 34 (I): -1.023 -0.310 0.134 1.500 -0.371 0.395 RESID 35 (G): -1.528 ----- -1.421 0.288 ----- 0.674 RESID 36 (S): 0.119 -0.260 -1.228 2.252 0.027 -0.346 RESID 37 (I): -0.690 -0.323 0.132 2.074 0.731 -0.105 RESID 38 (Y): -1.980 0.083 -0.959 -0.062 0.072 0.632 RESID 39 (L): -1.233 -0.358 0.087 -0.029 0.667 0.624 RESID 40 (F): -1.211 ----- 0.098 0.660 -3.791 0.867 RESID 41 (L): -3.567 -0.006 0.545 1.304 0.467 -0.449 RESID 42 (R): -2.027 0.373 ----- -1.498 0.175 -0.215 RESID 43 (K): 2.489 0.098 -0.060 -0.078 0.722 0.545 RESID 44 (R): 1.172 0.364 0.306 -1.811 2.021 -0.277 RESID 45 (Q): 7.245 ----- 0.063 -2.273 2.111 -0.440 RESID 46 (P): ----- 0.087 -0.685 -0.541 0.299 ----- RESID 47 (D): 1.924 0.116 -0.333 1.526 3.360 -0.043 RESID 48 (G): 0.537 ----- -3.269 0.634 ----- -0.105 RESID 49 (P): ----- 0.077 1.164 -0.246 2.282 ----- RESID 50 (L): 2.632 0.012 -0.821 0.102 -0.014 -0.039 RESID 51 (E): 3.496 ----- ----- -0.690 1.794 -0.049 DATA CS_STAT_INFO N RMS: 2.700 ppm Count: 45 Average Difference: 0.819 +/- 2.602 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 42 Average Difference: 0.110 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 1.090 ppm Count: 39 Average Difference: 0.622 +/- 0.906 ppm DATA CS_STAT_INFO CA RMS: 1.277 ppm Count: 50 Average Difference: -0.155 +/- 1.281 ppm DATA CS_STAT_INFO CB RMS: 1.152 ppm Count: 44 Average Difference: -0.303 +/- 1.125 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 45 Average Difference: -0.079 +/- 0.422 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.734 113.734 115.741 -2.007 RESID 2 (T): HA 4.076 4.076 4.471 -0.395 RESID 2 (T): C 174.729 174.729 174.700 0.029 RESID 2 (T): CA 63.234 63.234 61.942 1.292 RESID 2 (T): CB 69.247 69.247 69.094 0.153 RESID 2 (T): H 8.100 8.100 8.394 -0.294 RESID 3 (Y): N 119.785 119.785 120.154 -0.369 RESID 3 (Y): HA 4.239 4.239 4.585 -0.346 RESID 3 (Y): C 175.468 175.468 177.132 -1.664 RESID 3 (Y): CA 59.361 59.361 59.402 -0.041 RESID 3 (Y): CB 38.536 38.536 37.980 0.556 RESID 3 (Y): H 7.911 7.911 7.838 0.073 RESID 4 (F): N 117.223 117.223 119.412 -2.189 RESID 4 (F): HA 4.440 4.440 4.137 0.303 RESID 4 (F): C 174.872 174.872 177.217 -2.345 RESID 4 (F): CA 58.593 58.593 61.328 -2.736 RESID 4 (F): CB 39.220 39.220 38.730 0.490 RESID 4 (F): H 7.634 7.634 8.591 -0.957 RESID 5 (Y): N 118.715 118.715 118.325 0.390 RESID 5 (Y): HA 4.539 4.539 4.279 0.260 RESID 5 (Y): C 176.539 176.539 177.271 -0.732 RESID 5 (Y): CA 58.768 58.768 62.233 -3.465 RESID 5 (Y): CB 38.267 38.267 38.421 -0.154 RESID 5 (Y): H 7.877 7.877 8.336 -0.459 RESID 6 (V): N 118.275 118.275 117.414 0.861 RESID 6 (V): HA 3.934 3.934 3.848 0.086 RESID 6 (V): C 176.487 176.487 176.958 -0.471 RESID 6 (V): CA 64.462 64.462 64.557 -0.095 RESID 6 (V): CB 31.983 31.983 31.205 0.778 RESID 6 (V): H 7.930 7.930 7.572 0.358 RESID 7 (T): N 111.175 111.175 117.270 -6.095 RESID 7 (T): HA 4.212 4.212 4.402 -0.190 RESID 7 (T): C 175.536 175.536 176.275 -0.739 RESID 7 (T): CA 64.289 64.289 65.383 -1.094 RESID 7 (T): CB 68.479 68.479 68.779 -0.300 RESID 7 (T): H 7.814 7.814 8.249 -0.435 RESID 8 (D): N 121.151 121.151 123.387 -2.236 RESID 8 (D): HA 4.446 4.446 4.375 0.071 RESID 8 (D): CA 56.017 56.017 57.378 -1.361 RESID 8 (D): CB 40.695 40.695 40.371 0.324 RESID 8 (D): H 8.006 8.006 7.809 0.197 RESID 9 (Y): N 117.806 117.806 119.100 -1.294 RESID 9 (Y): HA 4.341 4.341 4.253 0.088 RESID 9 (Y): C 176.025 176.025 176.131 -0.106 RESID 9 (Y): CA 59.525 59.525 60.381 -0.856 RESID 9 (Y): CB 39.333 39.333 39.063 0.270 RESID 9 (Y): H 7.726 7.726 7.610 0.116 RESID 10 (L): N 116.985 116.985 117.649 -0.664 RESID 10 (L): HA 4.277 4.277 4.512 -0.235 RESID 10 (L): C 175.391 175.391 175.015 0.376 RESID 10 (L): CA 54.693 54.693 54.615 0.078 RESID 10 (L): CB 43.009 43.009 44.263 -1.254 RESID 10 (L): H 7.514 7.514 7.905 -0.391 RESID 11 (D): N 120.049 120.049 120.136 -0.087 RESID 11 (D): HA 4.516 4.516 4.794 -0.278 RESID 11 (D): CA 53.877 53.877 52.813 1.064 RESID 11 (D): CB 40.610 40.610 43.747 -3.137 RESID 11 (D): H 7.978 7.978 7.452 0.526 RESID 12 (V): N 118.837 118.837 121.450 -2.613 RESID 12 (V): CA 59.819 59.819 61.431 -1.612 RESID 12 (V): H 7.780 7.780 8.218 -0.438 RESID 13 (P): HA 4.080 4.080 4.679 -0.599 RESID 13 (P): CA 63.373 63.373 61.993 1.380 RESID 13 (P): CB 31.965 31.965 32.682 -0.717 RESID 14 (S): N 117.102 117.102 116.421 0.681 RESID 14 (S): HA 4.080 4.080 4.185 -0.105 RESID 14 (S): CA 61.149 61.149 60.091 1.058 RESID 14 (S): H 8.631 8.631 8.985 -0.354 RESID 15 (N): N 118.240 118.240 120.708 -2.468 RESID 15 (N): HA 4.504 4.504 4.524 -0.020 RESID 15 (N): C 176.447 176.447 177.147 -0.700 RESID 15 (N): CA 55.409 55.409 56.265 -0.856 RESID 15 (N): CB 37.458 37.458 38.363 -0.905 RESID 15 (N): H 8.500 8.500 8.235 0.265 RESID 16 (I): N 118.674 118.674 118.556 0.118 RESID 16 (I): HA 3.985 3.985 4.005 -0.020 RESID 16 (I): C 176.784 176.784 177.241 -0.457 RESID 16 (I): CA 62.338 62.338 62.287 0.051 RESID 16 (I): CB 37.645 37.645 36.478 1.167 RESID 16 (I): H 7.499 7.499 8.019 -0.520 RESID 17 (A): N 123.146 123.146 123.001 0.145 RESID 17 (A): HA 3.906 3.906 4.139 -0.233 RESID 17 (A): C 178.295 178.295 179.654 -1.359 RESID 17 (A): CA 55.267 55.267 54.986 0.281 RESID 17 (A): CB 18.538 18.538 18.410 0.129 RESID 17 (A): H 8.154 8.154 8.221 -0.067 RESID 18 (K): N 113.996 113.996 118.783 -4.787 RESID 18 (K): HA 3.949 3.949 4.288 -0.339 RESID 18 (K): C 177.195 177.195 178.002 -0.807 RESID 18 (K): CA 59.407 59.407 58.194 1.212 RESID 18 (K): CB 32.787 32.787 32.638 0.149 RESID 18 (K): H 7.867 7.867 7.579 0.288 RESID 19 (I): N 115.051 115.051 119.291 -4.240 RESID 19 (I): HA 4.050 4.050 3.965 0.085 RESID 19 (I): C 175.727 175.727 177.182 -1.455 RESID 19 (I): CA 62.912 62.912 62.900 0.012 RESID 19 (I): CB 38.712 38.712 38.169 0.544 RESID 19 (I): H 7.395 7.395 7.513 -0.118 RESID 20 (I): N 113.857 113.857 119.978 -6.121 RESID 20 (I): CA 62.423 62.423 63.627 -1.204 RESID 20 (I): CB 38.872 38.872 38.449 0.423 RESID 20 (I): H 7.468 7.468 7.631 -0.163 RESID 21 (I): HA 3.863 3.863 4.161 -0.298 RESID 21 (I): C 176.210 176.210 177.473 -1.263 RESID 21 (I): CA 64.096 64.096 62.219 1.877 RESID 22 (G): N 106.975 106.975 109.675 -2.700 RESID 22 (G): CA 48.239 48.239 48.411 -0.172 RESID 22 (G): H 8.473 8.473 7.828 0.645 RESID 23 (P): C 177.086 177.086 177.956 -0.870 RESID 23 (P): CA 65.877 65.877 65.386 0.491 RESID 23 (P): CB 32.062 32.062 31.439 0.624 RESID 24 (L): N 115.805 115.805 118.343 -2.538 RESID 24 (L): HA 4.087 4.087 4.283 -0.196 RESID 24 (L): C 178.191 178.191 178.502 -0.311 RESID 24 (L): CA 58.482 58.482 57.408 1.074 RESID 24 (L): CB 41.967 41.967 42.226 -0.259 RESID 24 (L): H 7.855 7.855 7.558 0.297 RESID 25 (I): N 118.715 118.715 121.173 -2.458 RESID 25 (I): HA 3.723 3.723 3.713 0.010 RESID 25 (I): C 177.615 177.615 177.467 0.148 RESID 25 (I): CA 65.390 65.390 65.395 -0.005 RESID 25 (I): CB 37.068 37.068 37.858 -0.791 RESID 25 (I): H 8.373 8.373 8.269 0.104 RESID 26 (F): N 118.782 118.782 119.949 -1.167 RESID 26 (F): HA 3.982 3.982 4.228 -0.246 RESID 26 (F): CA 62.503 62.503 62.646 -0.143 RESID 26 (F): CB 39.069 39.069 38.878 0.191 RESID 26 (F): H 8.191 8.191 8.055 0.136 RESID 27 (V): N 118.263 118.263 116.935 1.328 RESID 27 (V): HA 3.462 3.462 3.711 -0.249 RESID 27 (V): C 178.431 178.431 177.843 0.588 RESID 27 (V): CA 67.240 67.240 65.950 1.290 RESID 27 (V): CB 31.106 31.106 30.993 0.113 RESID 27 (V): H 8.530 8.530 7.783 0.747 RESID 28 (F): N 122.020 122.020 121.970 0.050 RESID 28 (F): HA 4.165 4.165 4.280 -0.115 RESID 28 (F): C 176.323 176.323 177.377 -1.054 RESID 28 (F): CA 61.738 61.738 62.674 -0.936 RESID 28 (F): CB 39.182 39.182 39.274 -0.092 RESID 28 (F): H 8.572 8.572 8.572 0.000 RESID 29 (L): N 118.508 118.508 119.793 -1.285 RESID 29 (L): HA 3.712 3.712 3.927 -0.215 RESID 29 (L): C 178.103 178.103 178.647 -0.544 RESID 29 (L): CA 58.171 58.171 57.976 0.195 RESID 29 (L): CB 41.995 41.995 41.883 0.112 RESID 29 (L): H 8.631 8.631 8.646 -0.015 RESID 30 (F): N 117.713 117.713 118.816 -1.103 RESID 30 (F): HA 3.859 3.859 4.091 -0.232 RESID 30 (F): CA 61.654 61.654 61.788 -0.133 RESID 30 (F): CB 38.855 38.855 39.033 -0.178 RESID 30 (F): H 8.701 8.701 7.808 0.893 RESID 31 (S): N 115.131 115.131 115.488 -0.357 RESID 31 (S): HA 3.933 3.933 4.216 -0.283 RESID 31 (S): C 175.646 175.646 176.848 -1.202 RESID 31 (S): CA 63.631 63.631 61.965 1.666 RESID 31 (S): CB 62.767 62.767 62.843 -0.076 RESID 31 (S): H 8.137 8.137 8.382 -0.245 RESID 32 (V): N 120.892 120.892 121.786 -0.894 RESID 32 (V): HA 3.461 3.461 3.509 -0.048 RESID 32 (V): C 178.552 178.552 177.541 1.011 RESID 32 (V): CA 66.397 66.397 66.069 0.328 RESID 32 (V): CB 31.352 31.352 31.347 0.005 RESID 32 (V): H 7.820 7.820 7.952 -0.132 RESID 33 (V): N 121.892 121.892 119.611 2.281 RESID 33 (V): HA 3.403 3.403 3.485 -0.082 RESID 33 (V): C 177.129 177.129 178.144 -1.015 RESID 33 (V): CA 67.702 67.702 67.045 0.657 RESID 33 (V): CB 31.405 31.405 31.314 0.092 RESID 33 (V): H 8.061 8.061 7.275 0.786 RESID 34 (I): N 117.742 117.742 118.097 -0.355 RESID 34 (I): HA 3.566 3.566 3.758 -0.192 RESID 34 (I): C 178.041 178.041 178.264 -0.223 RESID 34 (I): CA 64.340 64.340 64.406 -0.066 RESID 34 (I): CB 36.429 36.429 37.036 -0.607 RESID 34 (I): H 8.285 8.285 7.800 0.485 RESID 35 (G): N 107.221 107.221 108.340 -1.119 RESID 35 (G): C 174.842 174.842 176.258 -1.416 RESID 35 (G): CA 47.696 47.696 46.940 0.756 RESID 35 (G): H 8.676 8.676 7.240 1.436 RESID 36 (S): N 117.895 117.895 117.745 0.150 RESID 36 (S): HA 4.080 4.080 4.270 -0.190 RESID 36 (S): C 175.749 175.749 176.956 -1.207 RESID 36 (S): CA 63.895 63.895 61.980 1.915 RESID 36 (S): CB 63.038 63.038 63.262 -0.224 RESID 36 (S): H 8.185 8.185 7.920 0.265 RESID 37 (I): N 122.412 122.412 121.952 0.460 RESID 37 (I): HA 3.650 3.650 3.911 -0.261 RESID 37 (I): C 177.436 177.436 176.988 0.448 RESID 37 (I): CA 66.079 66.079 64.541 1.538 RESID 37 (I): CB 37.947 37.947 38.152 -0.205 RESID 37 (I): H 7.971 7.971 8.317 -0.346 RESID 38 (Y): N 119.517 119.517 121.234 -1.717 RESID 38 (Y): HA 4.167 4.167 4.040 0.127 RESID 38 (Y): C 176.818 176.818 177.286 -0.468 RESID 38 (Y): CA 62.452 62.452 61.814 0.638 RESID 38 (Y): CB 38.266 38.266 38.224 0.042 RESID 38 (Y): H 8.450 8.450 7.763 0.687 RESID 39 (L): N 117.459 117.459 118.553 -1.094 RESID 39 (L): HA 3.697 3.697 3.734 -0.037 RESID 39 (L): C 178.873 178.873 178.449 0.424 RESID 39 (L): CA 57.930 57.930 58.228 -0.298 RESID 39 (L): CB 42.161 42.161 41.744 0.417 RESID 39 (L): H 8.369 8.369 7.735 0.634 RESID 40 (F): N 118.068 118.068 116.834 1.234 RESID 40 (F): C 177.002 177.002 177.601 -0.599 RESID 40 (F): CA 61.209 61.209 61.447 -0.238 RESID 40 (F): CB 35.567 35.567 38.974 -3.407 RESID 40 (F): H 8.317 8.317 7.855 0.462 RESID 41 (L): N 117.738 117.738 117.313 0.425 RESID 41 (L): HA 3.981 3.981 4.078 -0.097 RESID 41 (L): C 177.917 177.917 176.986 0.931 RESID 41 (L): CA 56.741 56.741 56.146 0.595 RESID 41 (L): CB 42.355 42.355 41.830 0.525 RESID 41 (L): H 8.309 8.309 7.322 0.987 RESID 42 (R): N 118.199 118.199 116.139 2.060 RESID 42 (R): HA 4.011 4.011 4.143 -0.132 RESID 42 (R): CA 57.096 57.096 56.792 0.304 RESID 42 (R): CB 29.875 29.875 30.840 -0.965 RESID 42 (R): H 7.957 7.957 7.122 0.835 RESID 43 (K): N 119.027 119.027 117.509 1.518 RESID 43 (K): HA 4.174 4.174 4.252 -0.078 RESID 43 (K): C 176.558 176.558 176.802 -0.244 RESID 43 (K): CA 56.430 56.430 56.935 -0.505 RESID 43 (K): CB 32.576 32.576 32.553 0.023 RESID 43 (K): H 7.799 7.799 7.095 0.704 RESID 44 (R): N 120.558 120.558 117.783 2.775 RESID 44 (R): HA 4.172 4.172 4.367 -0.195 RESID 44 (R): C 175.813 175.813 174.622 1.191 RESID 44 (R): CA 56.216 56.216 56.866 -0.650 RESID 44 (R): CB 30.658 30.658 31.057 -0.399 RESID 44 (R): H 7.727 7.727 7.791 -0.064 RESID 45 (Q): N 122.179 122.179 118.099 4.080 RESID 45 (Q): C 173.795 173.795 174.125 -0.330 RESID 45 (Q): CA 53.615 53.615 53.982 -0.367 RESID 45 (Q): CB 29.002 29.002 29.605 -0.603 RESID 45 (Q): H 8.141 8.141 8.094 0.047 RESID 46 (P): HA 4.382 4.382 4.501 -0.119 RESID 46 (P): C 176.477 176.477 176.415 0.062 RESID 46 (P): CA 63.247 63.247 63.428 -0.181 RESID 46 (P): CB 32.072 32.072 31.432 0.640 RESID 47 (D): N 120.424 120.424 121.280 -0.856 RESID 47 (D): HA 4.586 4.586 4.495 0.091 RESID 47 (D): C 176.316 176.316 176.657 -0.341 RESID 47 (D): CA 54.356 54.356 53.803 0.552 RESID 47 (D): CB 41.547 41.547 38.141 3.406 RESID 47 (D): H 8.333 8.333 7.429 0.904 RESID 48 (G): N 108.892 108.892 109.468 -0.576 RESID 48 (G): C 171.778 171.778 173.159 -1.381 RESID 48 (G): CA 44.630 44.630 44.571 0.059 RESID 48 (G): H 8.063 8.063 8.114 -0.051 RESID 49 (P): HA 4.371 4.371 4.346 0.025 RESID 49 (P): C 177.077 177.077 177.013 0.064 RESID 49 (P): CA 63.235 63.235 62.989 0.247 RESID 49 (P): CB 32.148 32.148 32.504 -0.356 RESID 50 (L): N 121.757 121.757 121.230 0.527 RESID 50 (L): HA 4.245 4.245 4.501 -0.256 RESID 50 (L): C 177.320 177.320 176.457 0.863 RESID 50 (L): CA 55.264 55.264 54.442 0.822 RESID 50 (L): CB 42.248 42.248 41.395 0.853 RESID 50 (L): H 8.263 8.263 8.406 -0.143 RESID 51 (E): N 121.007 121.007 118.704 2.303 RESID 51 (E): CA 56.531 56.531 57.249 -0.718 RESID 51 (E): CB 30.370 30.370 29.636 0.734 RESID 51 (E): H 8.166 8.166 8.176 -0.010 N HA C CA CB H RESID 3 (Y): -0.369 -0.346 -1.664 -0.041 0.556 0.073 RESID 4 (F): -2.189 0.303 -2.345 -2.736 0.490 -0.957 RESID 5 (Y): 0.390 0.260 -0.732 -3.465 -0.154 -0.459 RESID 6 (V): 0.861 0.086 -0.471 -0.095 0.778 0.358 RESID 7 (T): -6.095 -0.190 -0.739 -1.094 -0.300 -0.435 RESID 8 (D): -2.236 0.071 ----- -1.361 0.324 0.197 RESID 9 (Y): -1.294 0.088 -0.106 -0.856 0.270 0.116 RESID 10 (L): -0.664 -0.235 0.376 0.078 -1.254 -0.391 RESID 11 (D): -0.087 -0.278 ----- 1.064 -3.137 0.526 RESID 12 (V): -2.613 ----- ----- -1.612 ----- -0.438 RESID 13 (P): ----- -0.599 ----- 1.380 -0.717 ----- RESID 14 (S): 0.681 -0.105 ----- 1.058 ----- -0.354 RESID 15 (N): -2.468 -0.020 -0.700 -0.856 -0.905 0.265 RESID 16 (I): 0.118 -0.020 -0.457 0.051 1.167 -0.520 RESID 17 (A): 0.145 -0.233 -1.359 0.281 0.129 -0.067 RESID 18 (K): -4.787 -0.339 -0.807 1.212 0.149 0.288 RESID 19 (I): -4.240 0.085 -1.455 0.012 0.544 -0.118 RESID 20 (I): -6.121 ----- ----- -1.204 0.423 -0.163 RESID 21 (I): ----- -0.298 -1.263 1.877 ----- ----- RESID 22 (G): -2.700 ----- ----- -0.172 ----- 0.645 RESID 23 (P): ----- ----- -0.870 0.491 0.624 ----- RESID 24 (L): -2.538 -0.196 -0.311 1.074 -0.259 0.297 RESID 25 (I): -2.458 0.010 0.148 -0.005 -0.791 0.104 RESID 26 (F): -1.167 -0.246 ----- -0.143 0.191 0.136 RESID 27 (V): 1.328 -0.249 0.588 1.290 0.113 0.747 RESID 28 (F): 0.050 -0.115 -1.054 -0.936 -0.092 0.000 RESID 29 (L): -1.285 -0.215 -0.544 0.195 0.112 -0.015 RESID 30 (F): -1.103 -0.232 ----- -0.133 -0.178 0.893 RESID 31 (S): -0.357 -0.283 -1.202 1.666 -0.076 -0.245 RESID 32 (V): -0.894 -0.048 1.011 0.328 0.005 -0.132 RESID 33 (V): 2.281 -0.082 -1.015 0.657 0.092 0.786 RESID 34 (I): -0.355 -0.192 -0.223 -0.066 -0.607 0.485 RESID 35 (G): -1.119 ----- -1.416 0.756 ----- 1.436 RESID 36 (S): 0.150 -0.190 -1.207 1.915 -0.224 0.265 RESID 37 (I): 0.460 -0.261 0.448 1.538 -0.205 -0.346 RESID 38 (Y): -1.717 0.127 -0.468 0.638 0.042 0.687 RESID 39 (L): -1.094 -0.037 0.424 -0.298 0.417 0.634 RESID 40 (F): 1.234 ----- -0.599 -0.238 -3.407 0.462 RESID 41 (L): 0.425 -0.097 0.931 0.595 0.525 0.987 RESID 42 (R): 2.060 -0.132 ----- 0.304 -0.965 0.835 RESID 43 (K): 1.518 -0.078 -0.244 -0.505 0.023 0.704 RESID 44 (R): 2.775 -0.195 1.191 -0.650 -0.399 -0.064 RESID 45 (Q): 4.080 ----- -0.330 -0.367 -0.603 0.047 RESID 46 (P): ----- -0.119 0.062 -0.181 0.640 ----- RESID 47 (D): -0.856 0.091 -0.341 0.552 3.406 0.904 RESID 48 (G): -0.576 ----- -1.381 0.059 ----- -0.051 RESID 49 (P): ----- 0.025 0.064 0.247 -0.356 ----- RESID 50 (L): 0.527 -0.256 0.863 0.822 0.853 -0.143 RESID 51 (E): 2.303 ----- ----- -0.718 0.734 -0.010 DATA CS_STAT_INFO N RMS: 2.225 ppm Count: 45 Average Difference: 0.711 +/- 2.132 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 42 Average Difference: 0.123 +/- 0.178 ppm DATA CS_STAT_INFO C RMS: 0.912 ppm Count: 39 Average Difference: 0.440 +/- 0.810 ppm DATA CS_STAT_INFO CA RMS: 1.062 ppm Count: 50 Average Difference: -0.074 +/- 1.070 ppm DATA CS_STAT_INFO CB RMS: 1.008 ppm Count: 44 Average Difference: 0.043 +/- 1.018 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 45 Average Difference: -0.171 +/- 0.492 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.734 113.734 113.696 0.038 RESID 2 (T): HA 4.076 4.076 4.378 -0.302 RESID 2 (T): C 174.729 174.729 175.111 -0.382 RESID 2 (T): CA 63.234 63.234 62.786 0.448 RESID 2 (T): CB 69.247 69.247 68.746 0.501 RESID 2 (T): H 8.100 8.100 7.731 0.369 RESID 3 (Y): N 119.785 119.785 118.699 1.086 RESID 3 (Y): HA 4.239 4.239 4.745 -0.506 RESID 3 (Y): C 175.468 175.468 177.018 -1.550 RESID 3 (Y): CA 59.361 59.361 57.437 1.924 RESID 3 (Y): CB 38.536 38.536 37.131 1.405 RESID 3 (Y): H 7.911 7.911 7.428 0.483 RESID 4 (F): N 117.223 117.223 121.471 -4.248 RESID 4 (F): HA 4.440 4.440 4.300 0.140 RESID 4 (F): C 174.872 174.872 176.963 -2.091 RESID 4 (F): CA 58.593 58.593 59.852 -1.259 RESID 4 (F): CB 39.220 39.220 38.885 0.335 RESID 4 (F): H 7.634 7.634 8.561 -0.927 RESID 5 (Y): N 118.715 118.715 118.539 0.176 RESID 5 (Y): HA 4.539 4.539 4.083 0.456 RESID 5 (Y): C 176.539 176.539 177.075 -0.536 RESID 5 (Y): CA 58.768 58.768 60.948 -2.180 RESID 5 (Y): CB 38.267 38.267 38.679 -0.412 RESID 5 (Y): H 7.877 7.877 8.016 -0.139 RESID 6 (V): N 118.275 118.275 118.180 0.095 RESID 6 (V): HA 3.934 3.934 3.499 0.435 RESID 6 (V): C 176.487 176.487 178.093 -1.606 RESID 6 (V): CA 64.462 64.462 65.253 -0.791 RESID 6 (V): CB 31.983 31.983 30.738 1.245 RESID 6 (V): H 7.930 7.930 8.223 -0.293 RESID 7 (T): N 111.175 111.175 113.178 -2.003 RESID 7 (T): HA 4.212 4.212 4.049 0.163 RESID 7 (T): C 175.536 175.536 176.231 -0.695 RESID 7 (T): CA 64.289 64.289 65.866 -1.577 RESID 7 (T): CB 68.479 68.479 68.480 -0.001 RESID 7 (T): H 7.814 7.814 8.227 -0.413 RESID 8 (D): N 121.151 121.151 122.568 -1.417 RESID 8 (D): HA 4.446 4.446 4.277 0.169 RESID 8 (D): CA 56.017 56.017 56.950 -0.933 RESID 8 (D): CB 40.695 40.695 39.602 1.093 RESID 8 (D): H 8.006 8.006 7.967 0.039 RESID 9 (Y): N 117.806 117.806 120.000 -2.194 RESID 9 (Y): HA 4.341 4.341 4.094 0.247 RESID 9 (Y): C 176.025 176.025 176.446 -0.421 RESID 9 (Y): CA 59.525 59.525 60.730 -1.205 RESID 9 (Y): CB 39.333 39.333 38.943 0.390 RESID 9 (Y): H 7.726 7.726 7.429 0.297 RESID 10 (L): N 116.985 116.985 114.610 2.375 RESID 10 (L): HA 4.277 4.277 4.592 -0.315 RESID 10 (L): C 175.391 175.391 175.860 -0.469 RESID 10 (L): CA 54.693 54.693 53.862 0.831 RESID 10 (L): CB 43.009 43.009 41.610 1.399 RESID 10 (L): H 7.514 7.514 7.554 -0.040 RESID 11 (D): N 120.049 120.049 121.493 -1.444 RESID 11 (D): HA 4.516 4.516 4.774 -0.258 RESID 11 (D): CA 53.877 53.877 53.413 0.464 RESID 11 (D): CB 40.610 40.610 43.773 -3.163 RESID 11 (D): H 7.978 7.978 7.591 0.387 RESID 12 (V): N 118.837 118.837 121.678 -2.841 RESID 12 (V): CA 59.819 59.819 60.573 -0.754 RESID 12 (V): H 7.780 7.780 8.198 -0.418 RESID 13 (P): HA 4.080 4.080 4.507 -0.427 RESID 13 (P): CA 63.373 63.373 62.768 0.605 RESID 13 (P): CB 31.965 31.965 32.522 -0.557 RESID 14 (S): N 117.102 117.102 116.941 0.161 RESID 14 (S): HA 4.080 4.080 4.157 -0.077 RESID 14 (S): CA 61.149 61.149 61.359 -0.210 RESID 14 (S): H 8.631 8.631 8.762 -0.131 RESID 15 (N): N 118.240 118.240 120.839 -2.599 RESID 15 (N): HA 4.504 4.504 4.507 -0.003 RESID 15 (N): C 176.447 176.447 176.863 -0.416 RESID 15 (N): CA 55.409 55.409 55.664 -0.255 RESID 15 (N): CB 37.458 37.458 38.007 -0.549 RESID 15 (N): H 8.500 8.500 8.393 0.107 RESID 16 (I): N 118.674 118.674 118.910 -0.236 RESID 16 (I): HA 3.985 3.985 3.905 0.080 RESID 16 (I): C 176.784 176.784 176.897 -0.113 RESID 16 (I): CA 62.338 62.338 63.747 -1.409 RESID 16 (I): CB 37.645 37.645 37.853 -0.208 RESID 16 (I): H 7.499 7.499 7.789 -0.290 RESID 17 (A): N 123.146 123.146 122.600 0.546 RESID 17 (A): HA 3.906 3.906 4.133 -0.227 RESID 17 (A): C 178.295 178.295 178.961 -0.666 RESID 17 (A): CA 55.267 55.267 54.920 0.346 RESID 17 (A): CB 18.538 18.538 18.407 0.131 RESID 17 (A): H 8.154 8.154 8.175 -0.021 RESID 18 (K): N 113.996 113.996 118.812 -4.816 RESID 18 (K): HA 3.949 3.949 4.253 -0.304 RESID 18 (K): C 177.195 177.195 178.661 -1.466 RESID 18 (K): CA 59.407 59.407 58.792 0.615 RESID 18 (K): CB 32.787 32.787 33.062 -0.276 RESID 18 (K): H 7.867 7.867 7.482 0.385 RESID 19 (I): N 115.051 115.051 120.433 -5.382 RESID 19 (I): HA 4.050 4.050 3.962 0.088 RESID 19 (I): C 175.727 175.727 177.504 -1.777 RESID 19 (I): CA 62.912 62.912 63.547 -0.635 RESID 19 (I): CB 38.712 38.712 37.542 1.170 RESID 19 (I): H 7.395 7.395 7.884 -0.489 RESID 20 (I): N 113.857 113.857 119.571 -5.714 RESID 20 (I): CA 62.423 62.423 61.807 0.616 RESID 20 (I): CB 38.872 38.872 38.881 -0.009 RESID 20 (I): H 7.468 7.468 7.529 -0.061 RESID 21 (I): HA 3.863 3.863 4.039 -0.176 RESID 21 (I): C 176.210 176.210 177.642 -1.432 RESID 21 (I): CA 64.096 64.096 64.037 0.060 RESID 22 (G): N 106.975 106.975 109.118 -2.143 RESID 22 (G): CA 48.239 48.239 48.677 -0.438 RESID 22 (G): H 8.473 8.473 8.444 0.029 RESID 23 (P): C 177.086 177.086 178.084 -0.998 RESID 23 (P): CA 65.877 65.877 65.427 0.450 RESID 23 (P): CB 32.062 32.062 31.462 0.600 RESID 24 (L): N 115.805 115.805 118.633 -2.828 RESID 24 (L): HA 4.087 4.087 4.266 -0.179 RESID 24 (L): C 178.191 178.191 178.530 -0.339 RESID 24 (L): CA 58.482 58.482 57.428 1.054 RESID 24 (L): CB 41.967 41.967 42.195 -0.228 RESID 24 (L): H 7.855 7.855 7.724 0.131 RESID 25 (I): N 118.715 118.715 120.816 -2.101 RESID 25 (I): HA 3.723 3.723 3.615 0.108 RESID 25 (I): C 177.615 177.615 177.766 -0.151 RESID 25 (I): CA 65.390 65.390 65.580 -0.190 RESID 25 (I): CB 37.068 37.068 37.675 -0.607 RESID 25 (I): H 8.373 8.373 8.470 -0.097 RESID 26 (F): N 118.782 118.782 120.116 -1.334 RESID 26 (F): HA 3.982 3.982 4.201 -0.219 RESID 26 (F): CA 62.503 62.503 62.825 -0.322 RESID 26 (F): CB 39.069 39.069 38.990 0.079 RESID 26 (F): H 8.191 8.191 7.994 0.197 RESID 27 (V): N 118.263 118.263 116.933 1.330 RESID 27 (V): HA 3.462 3.462 3.865 -0.403 RESID 27 (V): C 178.431 178.431 177.818 0.613 RESID 27 (V): CA 67.240 67.240 66.062 1.178 RESID 27 (V): CB 31.106 31.106 30.964 0.142 RESID 27 (V): H 8.530 8.530 7.808 0.722 RESID 28 (F): N 122.020 122.020 122.435 -0.415 RESID 28 (F): HA 4.165 4.165 4.252 -0.087 RESID 28 (F): C 176.323 176.323 177.556 -1.233 RESID 28 (F): CA 61.738 61.738 62.879 -1.141 RESID 28 (F): CB 39.182 39.182 39.402 -0.220 RESID 28 (F): H 8.572 8.572 8.374 0.198 RESID 29 (L): N 118.508 118.508 120.383 -1.875 RESID 29 (L): HA 3.712 3.712 4.082 -0.370 RESID 29 (L): C 178.103 178.103 178.288 -0.185 RESID 29 (L): CA 58.171 58.171 58.161 0.010 RESID 29 (L): CB 41.995 41.995 41.947 0.049 RESID 29 (L): H 8.631 8.631 8.712 -0.081 RESID 30 (F): N 117.713 117.713 119.342 -1.629 RESID 30 (F): HA 3.859 3.859 4.129 -0.270 RESID 30 (F): CA 61.654 61.654 62.273 -0.619 RESID 30 (F): CB 38.855 38.855 39.011 -0.156 RESID 30 (F): H 8.701 8.701 8.119 0.582 RESID 31 (S): N 115.131 115.131 115.156 -0.025 RESID 31 (S): HA 3.933 3.933 4.199 -0.266 RESID 31 (S): C 175.646 175.646 176.868 -1.222 RESID 31 (S): CA 63.631 63.631 61.774 1.857 RESID 31 (S): CB 62.767 62.767 62.588 0.179 RESID 31 (S): H 8.137 8.137 8.521 -0.384 RESID 32 (V): N 120.892 120.892 121.661 -0.769 RESID 32 (V): HA 3.461 3.461 3.641 -0.180 RESID 32 (V): C 178.552 178.552 177.836 0.716 RESID 32 (V): CA 66.397 66.397 66.291 0.106 RESID 32 (V): CB 31.352 31.352 31.562 -0.210 RESID 32 (V): H 7.820 7.820 7.958 -0.138 RESID 33 (V): N 121.892 121.892 120.555 1.337 RESID 33 (V): HA 3.403 3.403 3.639 -0.236 RESID 33 (V): C 177.129 177.129 177.953 -0.824 RESID 33 (V): CA 67.702 67.702 66.883 0.819 RESID 33 (V): CB 31.405 31.405 31.702 -0.297 RESID 33 (V): H 8.061 8.061 7.495 0.566 RESID 34 (I): N 117.742 117.742 119.366 -1.624 RESID 34 (I): HA 3.566 3.566 3.747 -0.181 RESID 34 (I): C 178.041 178.041 178.162 -0.121 RESID 34 (I): CA 64.340 64.340 64.832 -0.492 RESID 34 (I): CB 36.429 36.429 37.196 -0.767 RESID 34 (I): H 8.285 8.285 8.066 0.219 RESID 35 (G): N 107.221 107.221 108.567 -1.346 RESID 35 (G): C 174.842 174.842 175.977 -1.135 RESID 35 (G): CA 47.696 47.696 47.063 0.633 RESID 35 (G): H 8.676 8.676 7.969 0.707 RESID 36 (S): N 117.895 117.895 117.207 0.688 RESID 36 (S): HA 4.080 4.080 4.377 -0.297 RESID 36 (S): C 175.749 175.749 176.647 -0.898 RESID 36 (S): CA 63.895 63.895 61.245 2.650 RESID 36 (S): CB 63.038 63.038 63.205 -0.167 RESID 36 (S): H 8.185 8.185 7.820 0.365 RESID 37 (I): N 122.412 122.412 121.231 1.181 RESID 37 (I): HA 3.650 3.650 3.905 -0.255 RESID 37 (I): C 177.436 177.436 178.499 -1.063 RESID 37 (I): CA 66.079 66.079 63.780 2.299 RESID 37 (I): CB 37.947 37.947 37.601 0.346 RESID 37 (I): H 7.971 7.971 8.172 -0.201 RESID 38 (Y): N 119.517 119.517 120.840 -1.323 RESID 38 (Y): HA 4.167 4.167 4.214 -0.047 RESID 38 (Y): C 176.818 176.818 178.470 -1.652 RESID 38 (Y): CA 62.452 62.452 61.519 0.933 RESID 38 (Y): CB 38.266 38.266 37.861 0.405 RESID 38 (Y): H 8.450 8.450 7.852 0.598 RESID 39 (L): N 117.459 117.459 119.156 -1.697 RESID 39 (L): HA 3.697 3.697 3.966 -0.269 RESID 39 (L): C 178.873 178.873 178.931 -0.058 RESID 39 (L): CA 57.930 57.930 57.650 0.280 RESID 39 (L): CB 42.161 42.161 41.884 0.277 RESID 39 (L): H 8.369 8.369 7.777 0.592 RESID 40 (F): N 118.068 118.068 119.302 -1.234 RESID 40 (F): C 177.002 177.002 177.036 -0.034 RESID 40 (F): CA 61.209 61.209 61.346 -0.137 RESID 40 (F): CB 35.567 35.567 39.315 -3.748 RESID 40 (F): H 8.317 8.317 7.824 0.493 RESID 41 (L): N 117.738 117.738 118.087 -0.349 RESID 41 (L): HA 3.981 3.981 3.926 0.055 RESID 41 (L): C 177.917 177.917 178.578 -0.661 RESID 41 (L): CA 56.741 56.741 56.560 0.181 RESID 41 (L): CB 42.355 42.355 40.950 1.405 RESID 41 (L): H 8.309 8.309 8.174 0.135 RESID 42 (R): N 118.199 118.199 119.046 -0.847 RESID 42 (R): HA 4.011 4.011 4.129 -0.118 RESID 42 (R): CA 57.096 57.096 57.349 -0.252 RESID 42 (R): CB 29.875 29.875 29.681 0.194 RESID 42 (R): H 7.957 7.957 7.308 0.649 RESID 43 (K): N 119.027 119.027 118.186 0.841 RESID 43 (K): HA 4.174 4.174 4.193 -0.019 RESID 43 (K): C 176.558 176.558 175.788 0.770 RESID 43 (K): CA 56.430 56.430 56.551 -0.121 RESID 43 (K): CB 32.576 32.576 32.620 -0.044 RESID 43 (K): H 7.799 7.799 7.500 0.299 RESID 44 (R): N 120.558 120.558 118.382 2.176 RESID 44 (R): HA 4.172 4.172 4.575 -0.403 RESID 44 (R): C 175.813 175.813 174.515 1.298 RESID 44 (R): CA 56.216 56.216 55.222 0.994 RESID 44 (R): CB 30.658 30.658 31.840 -1.182 RESID 44 (R): H 7.727 7.727 7.408 0.319 RESID 45 (Q): N 122.179 122.179 119.979 2.200 RESID 45 (Q): C 173.795 173.795 174.806 -1.011 RESID 45 (Q): CA 53.615 53.615 53.878 -0.263 RESID 45 (Q): CB 29.002 29.002 29.779 -0.777 RESID 45 (Q): H 8.141 8.141 8.582 -0.441 RESID 46 (P): HA 4.382 4.382 4.517 -0.135 RESID 46 (P): C 176.477 176.477 176.790 -0.313 RESID 46 (P): CA 63.247 63.247 63.067 0.180 RESID 46 (P): CB 32.072 32.072 30.786 1.286 RESID 47 (D): N 120.424 120.424 119.740 0.684 RESID 47 (D): HA 4.586 4.586 4.396 0.190 RESID 47 (D): C 176.316 176.316 176.646 -0.330 RESID 47 (D): CA 54.356 54.356 53.703 0.653 RESID 47 (D): CB 41.547 41.547 38.487 3.060 RESID 47 (D): H 8.333 8.333 7.547 0.786 RESID 48 (G): N 108.892 108.892 109.399 -0.507 RESID 48 (G): C 171.778 171.778 173.816 -2.038 RESID 48 (G): CA 44.630 44.630 44.841 -0.211 RESID 48 (G): H 8.063 8.063 8.468 -0.405 RESID 49 (P): HA 4.371 4.371 4.466 -0.095 RESID 49 (P): C 177.077 177.077 176.703 0.374 RESID 49 (P): CA 63.235 63.235 62.822 0.414 RESID 49 (P): CB 32.148 32.148 31.949 0.199 RESID 50 (L): N 121.757 121.757 119.117 2.640 RESID 50 (L): HA 4.245 4.245 4.055 0.190 RESID 50 (L): C 177.320 177.320 177.835 -0.515 RESID 50 (L): CA 55.264 55.264 56.176 -0.912 RESID 50 (L): CB 42.248 42.248 42.252 -0.004 RESID 50 (L): H 8.263 8.263 7.765 0.498 RESID 51 (E): N 121.007 121.007 114.866 6.141 RESID 51 (E): CA 56.531 56.531 58.080 -1.549 RESID 51 (E): CB 30.370 30.370 28.414 1.956 RESID 51 (E): H 8.166 8.166 8.057 0.109 N HA C CA CB H RESID 3 (Y): 1.086 -0.506 -1.550 1.924 1.405 0.483 RESID 4 (F): -4.248 0.140 -2.091 -1.259 0.335 -0.927 RESID 5 (Y): 0.176 0.456 -0.536 -2.180 -0.412 -0.139 RESID 6 (V): 0.095 0.435 -1.606 -0.791 1.245 -0.293 RESID 7 (T): -2.003 0.163 -0.695 -1.577 -0.001 -0.413 RESID 8 (D): -1.417 0.169 ----- -0.933 1.093 0.039 RESID 9 (Y): -2.194 0.247 -0.421 -1.205 0.390 0.297 RESID 10 (L): 2.375 -0.315 -0.469 0.831 1.399 -0.040 RESID 11 (D): -1.444 -0.258 ----- 0.464 -3.163 0.387 RESID 12 (V): -2.841 ----- ----- -0.754 ----- -0.418 RESID 13 (P): ----- -0.427 ----- 0.605 -0.557 ----- RESID 14 (S): 0.161 -0.077 ----- -0.210 ----- -0.131 RESID 15 (N): -2.599 -0.003 -0.416 -0.255 -0.549 0.107 RESID 16 (I): -0.236 0.080 -0.113 -1.409 -0.208 -0.290 RESID 17 (A): 0.546 -0.227 -0.666 0.346 0.131 -0.021 RESID 18 (K): -4.816 -0.304 -1.466 0.615 -0.276 0.385 RESID 19 (I): -5.382 0.088 -1.777 -0.635 1.170 -0.489 RESID 20 (I): -5.714 ----- ----- 0.616 -0.009 -0.061 RESID 21 (I): ----- -0.176 -1.432 0.060 ----- ----- RESID 22 (G): -2.143 ----- ----- -0.438 ----- 0.029 RESID 23 (P): ----- ----- -0.998 0.450 0.600 ----- RESID 24 (L): -2.828 -0.179 -0.339 1.054 -0.228 0.131 RESID 25 (I): -2.101 0.108 -0.151 -0.190 -0.607 -0.097 RESID 26 (F): -1.334 -0.219 ----- -0.322 0.079 0.197 RESID 27 (V): 1.330 -0.403 0.613 1.178 0.142 0.722 RESID 28 (F): -0.415 -0.087 -1.233 -1.141 -0.220 0.198 RESID 29 (L): -1.875 -0.370 -0.185 0.010 0.049 -0.081 RESID 30 (F): -1.629 -0.270 ----- -0.619 -0.156 0.582 RESID 31 (S): -0.025 -0.266 -1.222 1.857 0.179 -0.384 RESID 32 (V): -0.769 -0.180 0.716 0.106 -0.210 -0.138 RESID 33 (V): 1.337 -0.236 -0.824 0.819 -0.297 0.566 RESID 34 (I): -1.624 -0.181 -0.121 -0.492 -0.767 0.219 RESID 35 (G): -1.346 ----- -1.135 0.633 ----- 0.707 RESID 36 (S): 0.688 -0.297 -0.898 2.650 -0.167 0.365 RESID 37 (I): 1.181 -0.255 -1.063 2.299 0.346 -0.201 RESID 38 (Y): -1.323 -0.047 -1.652 0.933 0.405 0.598 RESID 39 (L): -1.697 -0.269 -0.058 0.280 0.277 0.592 RESID 40 (F): -1.234 ----- -0.034 -0.137 -3.748 0.493 RESID 41 (L): -0.349 0.055 -0.661 0.181 1.405 0.135 RESID 42 (R): -0.847 -0.118 ----- -0.252 0.194 0.649 RESID 43 (K): 0.841 -0.019 0.770 -0.121 -0.044 0.299 RESID 44 (R): 2.176 -0.403 1.298 0.994 -1.182 0.319 RESID 45 (Q): 2.200 ----- -1.011 -0.263 -0.777 -0.441 RESID 46 (P): ----- -0.135 -0.313 0.180 1.286 ----- RESID 47 (D): 0.684 0.190 -0.330 0.653 3.060 0.786 RESID 48 (G): -0.507 ----- -2.038 -0.211 ----- -0.405 RESID 49 (P): ----- -0.095 0.374 0.414 0.199 ----- RESID 50 (L): 2.640 0.190 -0.515 -0.912 -0.004 0.498 RESID 51 (E): 6.141 ----- ----- -1.549 1.956 0.109 DATA CS_STAT_INFO N RMS: 2.291 ppm Count: 45 Average Difference: 0.694 +/- 2.208 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 42 Average Difference: 0.101 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 0.998 ppm Count: 39 Average Difference: 0.632 +/- 0.783 ppm DATA CS_STAT_INFO CA RMS: 0.987 ppm Count: 50 Average Difference: -0.055 +/- 0.996 ppm DATA CS_STAT_INFO CB RMS: 1.112 ppm Count: 44 Average Difference: -0.097 +/- 1.121 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 45 Average Difference: -0.118 +/- 0.393 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.734 113.734 111.812 1.922 RESID 2 (T): HA 4.076 4.076 4.288 -0.212 RESID 2 (T): C 174.729 174.729 175.429 -0.700 RESID 2 (T): CA 63.234 63.234 62.407 0.827 RESID 2 (T): CB 69.247 69.247 69.029 0.218 RESID 2 (T): H 8.100 8.100 7.044 1.056 RESID 3 (Y): N 119.785 119.785 119.973 -0.188 RESID 3 (Y): HA 4.239 4.239 4.716 -0.477 RESID 3 (Y): C 175.468 175.468 177.769 -2.301 RESID 3 (Y): CA 59.361 59.361 58.349 1.012 RESID 3 (Y): CB 38.536 38.536 37.190 1.346 RESID 3 (Y): H 7.911 7.911 6.721 1.190 RESID 4 (F): N 117.223 117.223 119.964 -2.741 RESID 4 (F): HA 4.440 4.440 4.286 0.154 RESID 4 (F): C 174.872 174.872 178.373 -3.501 RESID 4 (F): CA 58.593 58.593 61.438 -2.845 RESID 4 (F): CB 39.220 39.220 38.379 0.841 RESID 4 (F): H 7.634 7.634 8.763 -1.129 RESID 5 (Y): N 118.715 118.715 118.727 -0.012 RESID 5 (Y): HA 4.539 4.539 4.369 0.170 RESID 5 (Y): C 176.539 176.539 176.940 -0.401 RESID 5 (Y): CA 58.768 58.768 61.672 -2.904 RESID 5 (Y): CB 38.267 38.267 38.476 -0.209 RESID 5 (Y): H 7.877 7.877 8.017 -0.140 RESID 6 (V): N 118.275 118.275 117.502 0.773 RESID 6 (V): HA 3.934 3.934 3.739 0.195 RESID 6 (V): C 176.487 176.487 177.502 -1.015 RESID 6 (V): CA 64.462 64.462 64.912 -0.450 RESID 6 (V): CB 31.983 31.983 31.542 0.441 RESID 6 (V): H 7.930 7.930 7.786 0.144 RESID 7 (T): N 111.175 111.175 111.568 -0.393 RESID 7 (T): HA 4.212 4.212 4.218 -0.006 RESID 7 (T): C 175.536 175.536 176.498 -0.962 RESID 7 (T): CA 64.289 64.289 65.022 -0.733 RESID 7 (T): CB 68.479 68.479 69.005 -0.527 RESID 7 (T): H 7.814 7.814 8.594 -0.780 RESID 8 (D): N 121.151 121.151 123.126 -1.975 RESID 8 (D): HA 4.446 4.446 4.446 0.000 RESID 8 (D): CA 56.017 56.017 56.905 -0.888 RESID 8 (D): CB 40.695 40.695 40.608 0.087 RESID 8 (D): H 8.006 8.006 7.653 0.353 RESID 9 (Y): N 117.806 117.806 118.876 -1.070 RESID 9 (Y): HA 4.341 4.341 4.147 0.194 RESID 9 (Y): C 176.025 176.025 176.776 -0.751 RESID 9 (Y): CA 59.525 59.525 61.175 -1.650 RESID 9 (Y): CB 39.333 39.333 38.762 0.571 RESID 9 (Y): H 7.726 7.726 7.441 0.285 RESID 10 (L): N 116.985 116.985 117.649 -0.664 RESID 10 (L): HA 4.277 4.277 4.240 0.037 RESID 10 (L): C 175.391 175.391 175.974 -0.583 RESID 10 (L): CA 54.693 54.693 54.942 -0.249 RESID 10 (L): CB 43.009 43.009 41.441 1.568 RESID 10 (L): H 7.514 7.514 7.328 0.186 RESID 11 (D): N 120.049 120.049 120.049 0.000 RESID 11 (D): HA 4.516 4.516 4.752 -0.236 RESID 11 (D): CA 53.877 53.877 53.293 0.584 RESID 11 (D): CB 40.610 40.610 43.096 -2.486 RESID 11 (D): H 7.978 7.978 7.530 0.448 RESID 12 (V): N 118.837 118.837 119.474 -0.637 RESID 12 (V): CA 59.819 59.819 58.683 1.136 RESID 12 (V): H 7.780 7.780 8.021 -0.241 RESID 13 (P): HA 4.080 4.080 4.633 -0.553 RESID 13 (P): CA 63.373 63.373 62.710 0.663 RESID 13 (P): CB 31.965 31.965 32.525 -0.560 RESID 14 (S): N 117.102 117.102 120.459 -3.357 RESID 14 (S): HA 4.080 4.080 4.026 0.054 RESID 14 (S): CA 61.149 61.149 61.080 0.069 RESID 14 (S): H 8.631 8.631 8.885 -0.254 RESID 15 (N): N 118.240 118.240 121.282 -3.042 RESID 15 (N): HA 4.504 4.504 4.490 0.014 RESID 15 (N): C 176.447 176.447 177.096 -0.649 RESID 15 (N): CA 55.409 55.409 56.118 -0.709 RESID 15 (N): CB 37.458 37.458 38.147 -0.689 RESID 15 (N): H 8.500 8.500 8.278 0.222 RESID 16 (I): N 118.674 118.674 118.711 -0.037 RESID 16 (I): HA 3.985 3.985 3.965 0.020 RESID 16 (I): C 176.784 176.784 177.187 -0.403 RESID 16 (I): CA 62.338 62.338 62.164 0.174 RESID 16 (I): CB 37.645 37.645 36.396 1.249 RESID 16 (I): H 7.499 7.499 8.513 -1.014 RESID 17 (A): N 123.146 123.146 122.858 0.288 RESID 17 (A): HA 3.906 3.906 4.097 -0.191 RESID 17 (A): C 178.295 178.295 179.392 -1.097 RESID 17 (A): CA 55.267 55.267 55.008 0.259 RESID 17 (A): CB 18.538 18.538 18.491 0.047 RESID 17 (A): H 8.154 8.154 8.189 -0.035 RESID 18 (K): N 113.996 113.996 118.780 -4.784 RESID 18 (K): HA 3.949 3.949 4.241 -0.292 RESID 18 (K): C 177.195 177.195 178.134 -0.939 RESID 18 (K): CA 59.407 59.407 58.469 0.938 RESID 18 (K): CB 32.787 32.787 33.022 -0.235 RESID 18 (K): H 7.867 7.867 7.482 0.385 RESID 19 (I): N 115.051 115.051 119.130 -4.079 RESID 19 (I): HA 4.050 4.050 3.873 0.177 RESID 19 (I): C 175.727 175.727 177.417 -1.690 RESID 19 (I): CA 62.912 62.912 63.980 -1.068 RESID 19 (I): CB 38.712 38.712 38.491 0.221 RESID 19 (I): H 7.395 7.395 7.713 -0.318 RESID 20 (I): N 113.857 113.857 120.199 -6.342 RESID 20 (I): CA 62.423 62.423 63.262 -0.839 RESID 20 (I): CB 38.872 38.872 39.154 -0.282 RESID 20 (I): H 7.468 7.468 7.465 0.003 RESID 21 (I): HA 3.863 3.863 4.092 -0.229 RESID 21 (I): C 176.210 176.210 177.555 -1.345 RESID 21 (I): CA 64.096 64.096 63.092 1.004 RESID 22 (G): N 106.975 106.975 109.571 -2.596 RESID 22 (G): CA 48.239 48.239 48.435 -0.196 RESID 22 (G): H 8.473 8.473 8.058 0.415 RESID 23 (P): C 177.086 177.086 178.076 -0.990 RESID 23 (P): CA 65.877 65.877 65.417 0.460 RESID 23 (P): CB 32.062 32.062 31.460 0.602 RESID 24 (L): N 115.805 115.805 118.424 -2.619 RESID 24 (L): HA 4.087 4.087 4.262 -0.175 RESID 24 (L): C 178.191 178.191 178.353 -0.162 RESID 24 (L): CA 58.482 58.482 57.361 1.121 RESID 24 (L): CB 41.967 41.967 42.288 -0.321 RESID 24 (L): H 7.855 7.855 7.600 0.255 RESID 25 (I): N 118.715 118.715 120.950 -2.235 RESID 25 (I): HA 3.723 3.723 3.638 0.085 RESID 25 (I): C 177.615 177.615 177.977 -0.362 RESID 25 (I): CA 65.390 65.390 65.650 -0.260 RESID 25 (I): CB 37.068 37.068 37.670 -0.602 RESID 25 (I): H 8.373 8.373 8.304 0.069 RESID 26 (F): N 118.782 118.782 119.721 -0.939 RESID 26 (F): HA 3.982 3.982 4.292 -0.310 RESID 26 (F): CA 62.503 62.503 62.154 0.349 RESID 26 (F): CB 39.069 39.069 39.089 -0.020 RESID 26 (F): H 8.191 8.191 8.006 0.185 RESID 27 (V): N 118.263 118.263 119.800 -1.537 RESID 27 (V): HA 3.462 3.462 3.700 -0.238 RESID 27 (V): C 178.431 178.431 178.098 0.333 RESID 27 (V): CA 67.240 67.240 66.621 0.619 RESID 27 (V): CB 31.106 31.106 31.451 -0.345 RESID 27 (V): H 8.530 8.530 8.038 0.492 RESID 28 (F): N 122.020 122.020 121.105 0.915 RESID 28 (F): HA 4.165 4.165 4.277 -0.112 RESID 28 (F): C 176.323 176.323 177.619 -1.296 RESID 28 (F): CA 61.738 61.738 61.876 -0.138 RESID 28 (F): CB 39.182 39.182 39.026 0.156 RESID 28 (F): H 8.572 8.572 8.563 0.009 RESID 29 (L): N 118.508 118.508 119.700 -1.192 RESID 29 (L): HA 3.712 3.712 3.868 -0.156 RESID 29 (L): C 178.103 178.103 178.383 -0.280 RESID 29 (L): CA 58.171 58.171 57.671 0.500 RESID 29 (L): CB 41.995 41.995 41.885 0.110 RESID 29 (L): H 8.631 8.631 8.531 0.100 RESID 30 (F): N 117.713 117.713 119.192 -1.479 RESID 30 (F): HA 3.859 3.859 4.058 -0.199 RESID 30 (F): CA 61.654 61.654 61.081 0.573 RESID 30 (F): CB 38.855 38.855 39.200 -0.345 RESID 30 (F): H 8.701 8.701 7.914 0.787 RESID 31 (S): N 115.131 115.131 116.424 -1.293 RESID 31 (S): HA 3.933 3.933 4.070 -0.137 RESID 31 (S): C 175.646 175.646 176.773 -1.127 RESID 31 (S): CA 63.631 63.631 62.004 1.627 RESID 31 (S): CB 62.767 62.767 62.708 0.059 RESID 31 (S): H 8.137 8.137 8.235 -0.098 RESID 32 (V): N 120.892 120.892 122.724 -1.832 RESID 32 (V): HA 3.461 3.461 3.567 -0.106 RESID 32 (V): C 178.552 178.552 177.513 1.039 RESID 32 (V): CA 66.397 66.397 65.890 0.507 RESID 32 (V): CB 31.352 31.352 31.169 0.183 RESID 32 (V): H 7.820 7.820 7.846 -0.026 RESID 33 (V): N 121.892 121.892 120.243 1.649 RESID 33 (V): HA 3.403 3.403 3.511 -0.108 RESID 33 (V): C 177.129 177.129 177.999 -0.870 RESID 33 (V): CA 67.702 67.702 66.975 0.727 RESID 33 (V): CB 31.405 31.405 31.378 0.027 RESID 33 (V): H 8.061 8.061 7.266 0.795 RESID 34 (I): N 117.742 117.742 115.245 2.497 RESID 34 (I): HA 3.566 3.566 3.848 -0.282 RESID 34 (I): C 178.041 178.041 177.898 0.143 RESID 34 (I): CA 64.340 64.340 63.964 0.376 RESID 34 (I): CB 36.429 36.429 36.668 -0.239 RESID 34 (I): H 8.285 8.285 7.332 0.953 RESID 35 (G): N 107.221 107.221 110.251 -3.030 RESID 35 (G): C 174.842 174.842 176.216 -1.374 RESID 35 (G): CA 47.696 47.696 47.044 0.652 RESID 35 (G): H 8.676 8.676 7.641 1.035 RESID 36 (S): N 117.895 117.895 117.183 0.712 RESID 36 (S): HA 4.080 4.080 4.321 -0.241 RESID 36 (S): C 175.749 175.749 176.297 -0.548 RESID 36 (S): CA 63.895 63.895 61.132 2.763 RESID 36 (S): CB 63.038 63.038 62.825 0.213 RESID 36 (S): H 8.185 8.185 8.402 -0.217 RESID 37 (I): N 122.412 122.412 120.989 1.423 RESID 37 (I): HA 3.650 3.650 4.057 -0.407 RESID 37 (I): C 177.436 177.436 177.584 -0.148 RESID 37 (I): CA 66.079 66.079 62.638 3.441 RESID 37 (I): CB 37.947 37.947 37.673 0.274 RESID 37 (I): H 7.971 7.971 7.646 0.325 RESID 38 (Y): N 119.517 119.517 120.751 -1.234 RESID 38 (Y): HA 4.167 4.167 4.079 0.088 RESID 38 (Y): C 176.818 176.818 177.623 -0.805 RESID 38 (Y): CA 62.452 62.452 62.875 -0.423 RESID 38 (Y): CB 38.266 38.266 37.950 0.316 RESID 38 (Y): H 8.450 8.450 7.885 0.565 RESID 39 (L): N 117.459 117.459 118.467 -1.008 RESID 39 (L): HA 3.697 3.697 3.888 -0.191 RESID 39 (L): C 178.873 178.873 178.853 0.020 RESID 39 (L): CA 57.930 57.930 57.913 0.017 RESID 39 (L): CB 42.161 42.161 41.154 1.007 RESID 39 (L): H 8.369 8.369 7.693 0.676 RESID 40 (F): N 118.068 118.068 116.016 2.052 RESID 40 (F): C 177.002 177.002 177.696 -0.694 RESID 40 (F): CA 61.209 61.209 61.637 -0.428 RESID 40 (F): CB 35.567 35.567 38.847 -3.280 RESID 40 (F): H 8.317 8.317 8.016 0.301 RESID 41 (L): N 117.738 117.738 119.260 -1.522 RESID 41 (L): HA 3.981 3.981 4.068 -0.087 RESID 41 (L): C 177.917 177.917 178.206 -0.289 RESID 41 (L): CA 56.741 56.741 55.692 1.049 RESID 41 (L): CB 42.355 42.355 40.973 1.382 RESID 41 (L): H 8.309 8.309 7.812 0.497 RESID 42 (R): N 118.199 118.199 120.125 -1.926 RESID 42 (R): HA 4.011 4.011 4.046 -0.035 RESID 42 (R): CA 57.096 57.096 58.349 -1.253 RESID 42 (R): CB 29.875 29.875 29.760 0.115 RESID 42 (R): H 7.957 7.957 7.876 0.081 RESID 43 (K): N 119.027 119.027 116.862 2.165 RESID 43 (K): HA 4.174 4.174 4.263 -0.089 RESID 43 (K): C 176.558 176.558 177.296 -0.738 RESID 43 (K): CA 56.430 56.430 56.451 -0.021 RESID 43 (K): CB 32.576 32.576 32.348 0.228 RESID 43 (K): H 7.799 7.799 7.311 0.488 RESID 44 (R): N 120.558 120.558 119.885 0.673 RESID 44 (R): HA 4.172 4.172 4.400 -0.228 RESID 44 (R): C 175.813 175.813 175.587 0.226 RESID 44 (R): CA 56.216 56.216 55.691 0.525 RESID 44 (R): CB 30.658 30.658 29.984 0.674 RESID 44 (R): H 7.727 7.727 7.617 0.110 RESID 45 (Q): N 122.179 122.179 117.237 4.942 RESID 45 (Q): C 173.795 173.795 173.615 0.180 RESID 45 (Q): CA 53.615 53.615 56.003 -2.388 RESID 45 (Q): CB 29.002 29.002 26.855 2.147 RESID 45 (Q): H 8.141 8.141 8.278 -0.137 RESID 46 (P): HA 4.382 4.382 4.285 0.097 RESID 46 (P): C 176.477 176.477 176.764 -0.287 RESID 46 (P): CA 63.247 63.247 63.335 -0.088 RESID 46 (P): CB 32.072 32.072 30.960 1.112 RESID 47 (D): N 120.424 120.424 123.189 -2.765 RESID 47 (D): HA 4.586 4.586 4.466 0.120 RESID 47 (D): C 176.316 176.316 176.565 -0.249 RESID 47 (D): CA 54.356 54.356 52.876 1.480 RESID 47 (D): CB 41.547 41.547 38.345 3.202 RESID 47 (D): H 8.333 8.333 8.334 -0.001 RESID 48 (G): N 108.892 108.892 108.768 0.124 RESID 48 (G): C 171.778 171.778 173.239 -1.461 RESID 48 (G): CA 44.630 44.630 45.362 -0.732 RESID 48 (G): H 8.063 8.063 8.214 -0.151 RESID 49 (P): HA 4.371 4.371 4.310 0.061 RESID 49 (P): C 177.077 177.077 176.494 0.583 RESID 49 (P): CA 63.235 63.235 63.286 -0.051 RESID 49 (P): CB 32.148 32.148 32.024 0.124 RESID 50 (L): N 121.757 121.757 124.970 -3.213 RESID 50 (L): HA 4.245 4.245 4.271 -0.026 RESID 50 (L): C 177.320 177.320 177.153 0.167 RESID 50 (L): CA 55.264 55.264 55.644 -0.380 RESID 50 (L): CB 42.248 42.248 40.666 1.581 RESID 50 (L): H 8.263 8.263 8.569 -0.306 RESID 51 (E): N 121.007 121.007 122.755 -1.748 RESID 51 (E): CA 56.531 56.531 55.177 1.354 RESID 51 (E): CB 30.370 30.370 29.573 0.797 RESID 51 (E): H 8.166 8.166 8.605 -0.439 N HA C CA CB H RESID 3 (Y): -0.188 -0.477 -2.301 1.012 1.346 1.190 RESID 4 (F): -2.741 0.154 -3.501 -2.845 0.841 -1.129 RESID 5 (Y): -0.012 0.170 -0.401 -2.904 -0.209 -0.140 RESID 6 (V): 0.773 0.195 -1.015 -0.450 0.441 0.144 RESID 7 (T): -0.393 -0.006 -0.962 -0.733 -0.527 -0.780 RESID 8 (D): -1.975 0.000 ----- -0.888 0.087 0.353 RESID 9 (Y): -1.070 0.194 -0.751 -1.650 0.571 0.285 RESID 10 (L): -0.664 0.037 -0.583 -0.249 1.568 0.186 RESID 11 (D): 0.000 -0.236 ----- 0.584 -2.486 0.448 RESID 12 (V): -0.637 ----- ----- 1.136 ----- -0.241 RESID 13 (P): ----- -0.553 ----- 0.663 -0.560 ----- RESID 14 (S): -3.357 0.054 ----- 0.069 ----- -0.254 RESID 15 (N): -3.042 0.014 -0.649 -0.709 -0.689 0.222 RESID 16 (I): -0.037 0.020 -0.403 0.174 1.249 -1.014 RESID 17 (A): 0.288 -0.191 -1.097 0.259 0.047 -0.035 RESID 18 (K): -4.784 -0.292 -0.939 0.938 -0.235 0.385 RESID 19 (I): -4.079 0.177 -1.690 -1.068 0.221 -0.318 RESID 20 (I): -6.342 ----- ----- -0.839 -0.282 0.003 RESID 21 (I): ----- -0.229 -1.345 1.004 ----- ----- RESID 22 (G): -2.596 ----- ----- -0.196 ----- 0.415 RESID 23 (P): ----- ----- -0.990 0.460 0.602 ----- RESID 24 (L): -2.619 -0.175 -0.162 1.121 -0.321 0.255 RESID 25 (I): -2.235 0.085 -0.362 -0.260 -0.602 0.069 RESID 26 (F): -0.939 -0.310 ----- 0.349 -0.020 0.185 RESID 27 (V): -1.537 -0.238 0.333 0.619 -0.345 0.492 RESID 28 (F): 0.915 -0.112 -1.296 -0.138 0.156 0.009 RESID 29 (L): -1.192 -0.156 -0.280 0.500 0.110 0.100 RESID 30 (F): -1.479 -0.199 ----- 0.573 -0.345 0.787 RESID 31 (S): -1.293 -0.137 -1.127 1.627 0.059 -0.098 RESID 32 (V): -1.832 -0.106 1.039 0.507 0.183 -0.026 RESID 33 (V): 1.649 -0.108 -0.870 0.727 0.027 0.795 RESID 34 (I): 2.497 -0.282 0.143 0.376 -0.239 0.953 RESID 35 (G): -3.030 ----- -1.374 0.652 ----- 1.035 RESID 36 (S): 0.712 -0.241 -0.548 2.763 0.213 -0.217 RESID 37 (I): 1.423 -0.407 -0.148 3.441 0.274 0.325 RESID 38 (Y): -1.234 0.088 -0.805 -0.423 0.316 0.565 RESID 39 (L): -1.008 -0.191 0.020 0.017 1.007 0.676 RESID 40 (F): 2.052 ----- -0.694 -0.428 -3.280 0.301 RESID 41 (L): -1.522 -0.087 -0.289 1.049 1.382 0.497 RESID 42 (R): -1.926 -0.035 ----- -1.253 0.115 0.081 RESID 43 (K): 2.165 -0.089 -0.738 -0.021 0.228 0.488 RESID 44 (R): 0.673 -0.228 0.226 0.525 0.674 0.110 RESID 45 (Q): 4.942 ----- 0.180 -2.388 2.147 -0.137 RESID 46 (P): ----- 0.097 -0.287 -0.088 1.112 ----- RESID 47 (D): -2.765 0.120 -0.249 1.480 3.202 -0.001 RESID 48 (G): 0.124 ----- -1.461 -0.732 ----- -0.151 RESID 49 (P): ----- 0.061 0.583 -0.051 0.124 ----- RESID 50 (L): -3.213 -0.026 0.167 -0.380 1.581 -0.306 RESID 51 (E): -1.748 ----- ----- 1.354 0.797 -0.439 DATA CS_STAT_INFO N RMS: 2.278 ppm Count: 45 Average Difference: 0.919 +/- 2.108 ppm DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 42 Average Difference: 0.092 +/- 0.183 ppm DATA CS_STAT_INFO C RMS: 1.028 ppm Count: 39 Average Difference: 0.649 +/- 0.808 ppm DATA CS_STAT_INFO CA RMS: 1.173 ppm Count: 50 Average Difference: -0.122 +/- 1.179 ppm DATA CS_STAT_INFO CB RMS: 1.060 ppm Count: 44 Average Difference: -0.244 +/- 1.044 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 45 Average Difference: -0.158 +/- 0.496 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.734 113.734 116.437 -2.703 RESID 2 (T): HA 4.076 4.076 4.244 -0.168 RESID 2 (T): C 174.729 174.729 176.241 -1.512 RESID 2 (T): CA 63.234 63.234 64.037 -0.803 RESID 2 (T): CB 69.247 69.247 67.757 1.490 RESID 2 (T): H 8.100 8.100 8.471 -0.371 RESID 3 (Y): N 119.785 119.785 122.135 -2.350 RESID 3 (Y): HA 4.239 4.239 4.215 0.024 RESID 3 (Y): C 175.468 175.468 177.496 -2.028 RESID 3 (Y): CA 59.361 59.361 60.886 -1.525 RESID 3 (Y): CB 38.536 38.536 37.487 1.049 RESID 3 (Y): H 7.911 7.911 7.991 -0.080 RESID 4 (F): N 117.223 117.223 120.427 -3.204 RESID 4 (F): HA 4.440 4.440 4.116 0.324 RESID 4 (F): C 174.872 174.872 177.774 -2.902 RESID 4 (F): CA 58.593 58.593 61.609 -3.016 RESID 4 (F): CB 39.220 39.220 39.303 -0.083 RESID 4 (F): H 7.634 7.634 8.296 -0.662 RESID 5 (Y): N 118.715 118.715 119.051 -0.336 RESID 5 (Y): HA 4.539 4.539 4.411 0.128 RESID 5 (Y): C 176.539 176.539 177.016 -0.477 RESID 5 (Y): CA 58.768 58.768 61.463 -2.695 RESID 5 (Y): CB 38.267 38.267 39.513 -1.246 RESID 5 (Y): H 7.877 7.877 8.355 -0.478 RESID 6 (V): N 118.275 118.275 118.815 -0.540 RESID 6 (V): HA 3.934 3.934 3.638 0.296 RESID 6 (V): C 176.487 176.487 177.348 -0.861 RESID 6 (V): CA 64.462 64.462 65.154 -0.692 RESID 6 (V): CB 31.983 31.983 31.229 0.754 RESID 6 (V): H 7.930 7.930 7.586 0.344 RESID 7 (T): N 111.175 111.175 112.478 -1.303 RESID 7 (T): HA 4.212 4.212 4.355 -0.143 RESID 7 (T): C 175.536 175.536 176.451 -0.915 RESID 7 (T): CA 64.289 64.289 64.201 0.088 RESID 7 (T): CB 68.479 68.479 68.696 -0.217 RESID 7 (T): H 7.814 7.814 8.462 -0.648 RESID 8 (D): N 121.151 121.151 123.463 -2.312 RESID 8 (D): HA 4.446 4.446 4.319 0.127 RESID 8 (D): CA 56.017 56.017 56.514 -0.497 RESID 8 (D): CB 40.695 40.695 40.387 0.308 RESID 8 (D): H 8.006 8.006 7.656 0.350 RESID 9 (Y): N 117.806 117.806 118.361 -0.555 RESID 9 (Y): HA 4.341 4.341 4.190 0.151 RESID 9 (Y): C 176.025 176.025 175.468 0.557 RESID 9 (Y): CA 59.525 59.525 59.517 0.008 RESID 9 (Y): CB 39.333 39.333 38.401 0.932 RESID 9 (Y): H 7.726 7.726 7.363 0.363 RESID 10 (L): N 116.985 116.985 119.307 -2.322 RESID 10 (L): HA 4.277 4.277 4.253 0.024 RESID 10 (L): C 175.391 175.391 175.601 -0.210 RESID 10 (L): CA 54.693 54.693 54.141 0.552 RESID 10 (L): CB 43.009 43.009 42.043 0.966 RESID 10 (L): H 7.514 7.514 7.194 0.320 RESID 11 (D): N 120.049 120.049 120.825 -0.776 RESID 11 (D): HA 4.516 4.516 4.759 -0.243 RESID 11 (D): CA 53.877 53.877 53.043 0.834 RESID 11 (D): CB 40.610 40.610 43.361 -2.752 RESID 11 (D): H 7.978 7.978 7.440 0.538 RESID 12 (V): N 118.837 118.837 120.819 -1.982 RESID 12 (V): CA 59.819 59.819 60.895 -1.076 RESID 12 (V): H 7.780 7.780 8.102 -0.322 RESID 13 (P): HA 4.080 4.080 4.582 -0.502 RESID 13 (P): CA 63.373 63.373 62.765 0.608 RESID 13 (P): CB 31.965 31.965 32.360 -0.395 RESID 14 (S): N 117.102 117.102 118.432 -1.330 RESID 14 (S): HA 4.080 4.080 4.166 -0.086 RESID 14 (S): CA 61.149 61.149 60.069 1.079 RESID 14 (S): H 8.631 8.631 8.703 -0.072 RESID 15 (N): N 118.240 118.240 120.531 -2.291 RESID 15 (N): HA 4.504 4.504 4.528 -0.024 RESID 15 (N): C 176.447 176.447 177.008 -0.561 RESID 15 (N): CA 55.409 55.409 55.905 -0.496 RESID 15 (N): CB 37.458 37.458 38.260 -0.802 RESID 15 (N): H 8.500 8.500 8.474 0.026 RESID 16 (I): N 118.674 118.674 118.562 0.112 RESID 16 (I): HA 3.985 3.985 3.923 0.062 RESID 16 (I): C 176.784 176.784 176.901 -0.117 RESID 16 (I): CA 62.338 62.338 63.459 -1.121 RESID 16 (I): CB 37.645 37.645 37.669 -0.024 RESID 16 (I): H 7.499 7.499 7.604 -0.105 RESID 17 (A): N 123.146 123.146 122.578 0.568 RESID 17 (A): HA 3.906 3.906 4.126 -0.220 RESID 17 (A): C 178.295 178.295 179.109 -0.814 RESID 17 (A): CA 55.267 55.267 54.869 0.398 RESID 17 (A): CB 18.538 18.538 18.332 0.205 RESID 17 (A): H 8.154 8.154 8.139 0.015 RESID 18 (K): N 113.996 113.996 118.831 -4.835 RESID 18 (K): HA 3.949 3.949 4.243 -0.294 RESID 18 (K): C 177.195 177.195 178.721 -1.526 RESID 18 (K): CA 59.407 59.407 58.712 0.695 RESID 18 (K): CB 32.787 32.787 32.951 -0.164 RESID 18 (K): H 7.867 7.867 7.531 0.336 RESID 19 (I): N 115.051 115.051 120.496 -5.445 RESID 19 (I): HA 4.050 4.050 3.989 0.061 RESID 19 (I): C 175.727 175.727 177.266 -1.539 RESID 19 (I): CA 62.912 62.912 63.362 -0.450 RESID 19 (I): CB 38.712 38.712 37.590 1.122 RESID 19 (I): H 7.395 7.395 7.756 -0.361 RESID 20 (I): N 113.857 113.857 119.696 -5.839 RESID 20 (I): CA 62.423 62.423 62.538 -0.114 RESID 20 (I): CB 38.872 38.872 38.189 0.683 RESID 20 (I): H 7.468 7.468 7.598 -0.130 RESID 21 (I): HA 3.863 3.863 4.015 -0.152 RESID 21 (I): C 176.210 176.210 177.457 -1.247 RESID 21 (I): CA 64.096 64.096 63.608 0.488 RESID 22 (G): N 106.975 106.975 109.128 -2.153 RESID 22 (G): CA 48.239 48.239 48.588 -0.349 RESID 22 (G): H 8.473 8.473 8.020 0.453 RESID 23 (P): C 177.086 177.086 178.537 -1.451 RESID 23 (P): CA 65.877 65.877 65.712 0.165 RESID 23 (P): CB 32.062 32.062 31.546 0.516 RESID 24 (L): N 115.805 115.805 118.226 -2.421 RESID 24 (L): HA 4.087 4.087 4.266 -0.178 RESID 24 (L): C 178.191 178.191 178.792 -0.601 RESID 24 (L): CA 58.482 58.482 57.809 0.672 RESID 24 (L): CB 41.967 41.967 42.134 -0.167 RESID 24 (L): H 7.855 7.855 8.055 -0.200 RESID 25 (I): N 118.715 118.715 121.185 -2.470 RESID 25 (I): HA 3.723 3.723 3.578 0.145 RESID 25 (I): C 177.615 177.615 177.632 -0.017 RESID 25 (I): CA 65.390 65.390 65.293 0.097 RESID 25 (I): CB 37.068 37.068 37.679 -0.611 RESID 25 (I): H 8.373 8.373 8.524 -0.151 RESID 26 (F): N 118.782 118.782 118.701 0.081 RESID 26 (F): HA 3.982 3.982 4.235 -0.253 RESID 26 (F): CA 62.503 62.503 63.077 -0.574 RESID 26 (F): CB 39.069 39.069 38.081 0.988 RESID 26 (F): H 8.191 8.191 7.698 0.493 RESID 27 (V): N 118.263 118.263 119.364 -1.101 RESID 27 (V): HA 3.462 3.462 3.768 -0.306 RESID 27 (V): C 178.431 178.431 177.912 0.519 RESID 27 (V): CA 67.240 67.240 66.119 1.121 RESID 27 (V): CB 31.106 31.106 31.742 -0.636 RESID 27 (V): H 8.530 8.530 7.449 1.081 RESID 28 (F): N 122.020 122.020 121.450 0.570 RESID 28 (F): HA 4.165 4.165 4.260 -0.095 RESID 28 (F): C 176.323 176.323 176.993 -0.670 RESID 28 (F): CA 61.738 61.738 62.055 -0.317 RESID 28 (F): CB 39.182 39.182 39.498 -0.316 RESID 28 (F): H 8.572 8.572 8.645 -0.073 RESID 29 (L): N 118.508 118.508 120.677 -2.169 RESID 29 (L): HA 3.712 3.712 3.972 -0.260 RESID 29 (L): C 178.103 178.103 178.467 -0.364 RESID 29 (L): CA 58.171 58.171 58.458 -0.287 RESID 29 (L): CB 41.995 41.995 42.024 -0.029 RESID 29 (L): H 8.631 8.631 8.307 0.324 RESID 30 (F): N 117.713 117.713 119.240 -1.527 RESID 30 (F): HA 3.859 3.859 4.251 -0.392 RESID 30 (F): CA 61.654 61.654 60.689 0.965 RESID 30 (F): CB 38.855 38.855 39.151 -0.297 RESID 30 (F): H 8.701 8.701 8.345 0.356 RESID 31 (S): N 115.131 115.131 116.079 -0.948 RESID 31 (S): HA 3.933 3.933 4.036 -0.103 RESID 31 (S): C 175.646 175.646 176.880 -1.234 RESID 31 (S): CA 63.631 63.631 62.021 1.610 RESID 31 (S): CB 62.767 62.767 62.966 -0.199 RESID 31 (S): H 8.137 8.137 8.333 -0.196 RESID 32 (V): N 120.892 120.892 121.145 -0.253 RESID 32 (V): HA 3.461 3.461 3.533 -0.072 RESID 32 (V): C 178.552 178.552 177.225 1.327 RESID 32 (V): CA 66.397 66.397 65.937 0.460 RESID 32 (V): CB 31.352 31.352 31.619 -0.267 RESID 32 (V): H 7.820 7.820 7.635 0.185 RESID 33 (V): N 121.892 121.892 120.468 1.424 RESID 33 (V): HA 3.403 3.403 3.599 -0.196 RESID 33 (V): C 177.129 177.129 177.779 -0.650 RESID 33 (V): CA 67.702 67.702 66.614 1.088 RESID 33 (V): CB 31.405 31.405 31.696 -0.291 RESID 33 (V): H 8.061 8.061 7.299 0.762 RESID 34 (I): N 117.742 117.742 116.088 1.654 RESID 34 (I): HA 3.566 3.566 3.721 -0.155 RESID 34 (I): C 178.041 178.041 177.780 0.261 RESID 34 (I): CA 64.340 64.340 64.144 0.196 RESID 34 (I): CB 36.429 36.429 36.593 -0.164 RESID 34 (I): H 8.285 8.285 7.899 0.386 RESID 35 (G): N 107.221 107.221 109.807 -2.586 RESID 35 (G): C 174.842 174.842 176.087 -1.245 RESID 35 (G): CA 47.696 47.696 47.176 0.520 RESID 35 (G): H 8.676 8.676 7.704 0.972 RESID 36 (S): N 117.895 117.895 117.808 0.087 RESID 36 (S): HA 4.080 4.080 4.246 -0.166 RESID 36 (S): C 175.749 175.749 176.658 -0.909 RESID 36 (S): CA 63.895 63.895 60.974 2.921 RESID 36 (S): CB 63.038 63.038 63.275 -0.237 RESID 36 (S): H 8.185 8.185 7.598 0.587 RESID 37 (I): N 122.412 122.412 122.820 -0.408 RESID 37 (I): HA 3.650 3.650 3.810 -0.160 RESID 37 (I): C 177.436 177.436 177.129 0.307 RESID 37 (I): CA 66.079 66.079 63.491 2.588 RESID 37 (I): CB 37.947 37.947 38.001 -0.054 RESID 37 (I): H 7.971 7.971 7.552 0.419 RESID 38 (Y): N 119.517 119.517 119.323 0.194 RESID 38 (Y): HA 4.167 4.167 4.112 0.055 RESID 38 (Y): C 176.818 176.818 178.543 -1.725 RESID 38 (Y): CA 62.452 62.452 62.033 0.419 RESID 38 (Y): CB 38.266 38.266 38.083 0.183 RESID 38 (Y): H 8.450 8.450 8.129 0.321 RESID 39 (L): N 117.459 117.459 120.156 -2.697 RESID 39 (L): HA 3.697 3.697 3.966 -0.269 RESID 39 (L): C 178.873 178.873 178.962 -0.089 RESID 39 (L): CA 57.930 57.930 57.966 -0.036 RESID 39 (L): CB 42.161 42.161 41.889 0.272 RESID 39 (L): H 8.369 8.369 7.801 0.568 RESID 40 (F): N 118.068 118.068 118.416 -0.348 RESID 40 (F): C 177.002 177.002 177.215 -0.213 RESID 40 (F): CA 61.209 61.209 60.789 0.420 RESID 40 (F): CB 35.567 35.567 39.132 -3.565 RESID 40 (F): H 8.317 8.317 7.795 0.522 RESID 41 (L): N 117.738 117.738 119.808 -2.070 RESID 41 (L): HA 3.981 3.981 4.157 -0.176 RESID 41 (L): C 177.917 177.917 177.325 0.592 RESID 41 (L): CA 56.741 56.741 56.348 0.393 RESID 41 (L): CB 42.355 42.355 41.921 0.434 RESID 41 (L): H 8.309 8.309 7.925 0.384 RESID 42 (R): N 118.199 118.199 117.672 0.527 RESID 42 (R): HA 4.011 4.011 4.193 -0.182 RESID 42 (R): CA 57.096 57.096 57.428 -0.333 RESID 42 (R): CB 29.875 29.875 29.968 -0.093 RESID 42 (R): H 7.957 7.957 7.386 0.571 RESID 43 (K): N 119.027 119.027 120.314 -1.287 RESID 43 (K): HA 4.174 4.174 4.236 -0.062 RESID 43 (K): C 176.558 176.558 175.404 1.154 RESID 43 (K): CA 56.430 56.430 54.787 1.643 RESID 43 (K): CB 32.576 32.576 31.050 1.526 RESID 43 (K): H 7.799 7.799 7.485 0.314 RESID 44 (R): N 120.558 120.558 119.722 0.836 RESID 44 (R): HA 4.172 4.172 4.072 0.100 RESID 44 (R): C 175.813 175.813 176.760 -0.947 RESID 44 (R): CA 56.216 56.216 56.570 -0.354 RESID 44 (R): CB 30.658 30.658 28.979 1.679 RESID 44 (R): H 7.727 7.727 7.248 0.479 RESID 45 (Q): N 122.179 122.179 123.055 -0.876 RESID 45 (Q): C 173.795 173.795 174.842 -1.047 RESID 45 (Q): CA 53.615 53.615 57.427 -3.812 RESID 45 (Q): CB 29.002 29.002 27.147 1.855 RESID 45 (Q): H 8.141 8.141 8.227 -0.086 RESID 46 (P): HA 4.382 4.382 4.337 0.045 RESID 46 (P): C 176.477 176.477 177.165 -0.688 RESID 46 (P): CA 63.247 63.247 63.189 0.058 RESID 46 (P): CB 32.072 32.072 31.385 0.687 RESID 47 (D): N 120.424 120.424 125.568 -5.144 RESID 47 (D): HA 4.586 4.586 4.456 0.130 RESID 47 (D): C 176.316 176.316 176.698 -0.382 RESID 47 (D): CA 54.356 54.356 54.093 0.263 RESID 47 (D): CB 41.547 41.547 39.560 1.987 RESID 47 (D): H 8.333 8.333 8.758 -0.425 RESID 48 (G): N 108.892 108.892 108.233 0.659 RESID 48 (G): C 171.778 171.778 172.282 -0.504 RESID 48 (G): CA 44.630 44.630 44.093 0.538 RESID 48 (G): H 8.063 8.063 7.963 0.100 RESID 49 (P): HA 4.371 4.371 4.280 0.091 RESID 49 (P): C 177.077 177.077 176.648 0.429 RESID 49 (P): CA 63.235 63.235 62.529 0.706 RESID 49 (P): CB 32.148 32.148 32.283 -0.135 RESID 50 (L): N 121.757 121.757 121.883 -0.126 RESID 50 (L): HA 4.245 4.245 4.419 -0.174 RESID 50 (L): C 177.320 177.320 175.877 1.443 RESID 50 (L): CA 55.264 55.264 54.114 1.150 RESID 50 (L): CB 42.248 42.248 40.463 1.785 RESID 50 (L): H 8.263 8.263 8.219 0.044 RESID 51 (E): N 121.007 121.007 124.681 -3.674 RESID 51 (E): CA 56.531 56.531 55.233 1.298 RESID 51 (E): CB 30.370 30.370 31.175 -0.805 RESID 51 (E): H 8.166 8.166 8.286 -0.120 N HA C CA CB H RESID 3 (Y): -2.350 0.024 -2.028 -1.525 1.049 -0.080 RESID 4 (F): -3.204 0.324 -2.902 -3.016 -0.083 -0.662 RESID 5 (Y): -0.336 0.128 -0.477 -2.695 -1.246 -0.478 RESID 6 (V): -0.540 0.296 -0.861 -0.692 0.754 0.344 RESID 7 (T): -1.303 -0.143 -0.915 0.088 -0.217 -0.648 RESID 8 (D): -2.312 0.127 ----- -0.497 0.308 0.350 RESID 9 (Y): -0.555 0.151 0.557 0.008 0.932 0.363 RESID 10 (L): -2.322 0.024 -0.210 0.552 0.966 0.320 RESID 11 (D): -0.776 -0.243 ----- 0.834 -2.752 0.538 RESID 12 (V): -1.982 ----- ----- -1.076 ----- -0.322 RESID 13 (P): ----- -0.502 ----- 0.608 -0.395 ----- RESID 14 (S): -1.330 -0.086 ----- 1.079 ----- -0.072 RESID 15 (N): -2.291 -0.024 -0.561 -0.496 -0.802 0.026 RESID 16 (I): 0.112 0.062 -0.117 -1.121 -0.024 -0.105 RESID 17 (A): 0.568 -0.220 -0.814 0.398 0.205 0.015 RESID 18 (K): -4.835 -0.294 -1.526 0.695 -0.164 0.336 RESID 19 (I): -5.445 0.061 -1.539 -0.450 1.122 -0.361 RESID 20 (I): -5.839 ----- ----- -0.114 0.683 -0.130 RESID 21 (I): ----- -0.152 -1.247 0.488 ----- ----- RESID 22 (G): -2.153 ----- ----- -0.349 ----- 0.453 RESID 23 (P): ----- ----- -1.451 0.165 0.516 ----- RESID 24 (L): -2.421 -0.178 -0.601 0.672 -0.167 -0.200 RESID 25 (I): -2.470 0.145 -0.017 0.097 -0.611 -0.151 RESID 26 (F): 0.081 -0.253 ----- -0.574 0.988 0.493 RESID 27 (V): -1.101 -0.306 0.519 1.121 -0.636 1.081 RESID 28 (F): 0.570 -0.095 -0.670 -0.317 -0.316 -0.073 RESID 29 (L): -2.169 -0.260 -0.364 -0.287 -0.029 0.324 RESID 30 (F): -1.527 -0.392 ----- 0.965 -0.297 0.356 RESID 31 (S): -0.948 -0.103 -1.234 1.610 -0.199 -0.196 RESID 32 (V): -0.253 -0.072 1.327 0.460 -0.267 0.185 RESID 33 (V): 1.424 -0.196 -0.650 1.088 -0.291 0.762 RESID 34 (I): 1.654 -0.155 0.261 0.196 -0.164 0.386 RESID 35 (G): -2.586 ----- -1.245 0.520 ----- 0.972 RESID 36 (S): 0.087 -0.166 -0.909 2.921 -0.237 0.587 RESID 37 (I): -0.408 -0.160 0.307 2.588 -0.054 0.419 RESID 38 (Y): 0.194 0.055 -1.725 0.419 0.183 0.321 RESID 39 (L): -2.697 -0.269 -0.089 -0.036 0.272 0.568 RESID 40 (F): -0.348 ----- -0.213 0.420 -3.565 0.522 RESID 41 (L): -2.070 -0.176 0.592 0.393 0.434 0.384 RESID 42 (R): 0.527 -0.182 ----- -0.333 -0.093 0.571 RESID 43 (K): -1.287 -0.062 1.154 1.643 1.526 0.314 RESID 44 (R): 0.836 0.100 -0.947 -0.354 1.679 0.479 RESID 45 (Q): -0.876 ----- -1.047 -3.812 1.855 -0.086 RESID 46 (P): ----- 0.045 -0.688 0.058 0.687 ----- RESID 47 (D): -5.144 0.130 -0.382 0.263 1.987 -0.425 RESID 48 (G): 0.659 ----- -0.504 0.538 ----- 0.100 RESID 49 (P): ----- 0.091 0.429 0.706 -0.135 ----- RESID 50 (L): -0.126 -0.174 1.443 1.150 1.785 0.044 RESID 51 (E): -3.674 ----- ----- 1.298 -0.805 -0.120 DATA CS_STAT_INFO N RMS: 2.254 ppm Count: 45 Average Difference: 1.415 +/- 1.774 ppm DATA CS_STAT_INFO HA RMS: 0.193 ppm Count: 42 Average Difference: 0.078 +/- 0.179 ppm DATA CS_STAT_INFO C RMS: 1.058 ppm Count: 39 Average Difference: 0.535 +/- 0.924 ppm DATA CS_STAT_INFO CA RMS: 1.192 ppm Count: 50 Average Difference: -0.110 +/- 1.199 ppm DATA CS_STAT_INFO CB RMS: 1.065 ppm Count: 44 Average Difference: -0.133 +/- 1.069 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 45 Average Difference: -0.158 +/- 0.403 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.734 113.734 112.399 1.335 RESID 2 (T): HA 4.076 4.076 4.332 -0.256 RESID 2 (T): C 174.729 174.729 175.062 -0.333 RESID 2 (T): CA 63.234 63.234 62.372 0.862 RESID 2 (T): CB 69.247 69.247 69.084 0.163 RESID 2 (T): H 8.100 8.100 7.749 0.351 RESID 3 (Y): N 119.785 119.785 120.890 -1.105 RESID 3 (Y): HA 4.239 4.239 4.028 0.211 RESID 3 (Y): C 175.468 175.468 177.253 -1.785 RESID 3 (Y): CA 59.361 59.361 61.257 -1.896 RESID 3 (Y): CB 38.536 38.536 37.696 0.840 RESID 3 (Y): H 7.911 7.911 7.642 0.269 RESID 4 (F): N 117.223 117.223 115.054 2.169 RESID 4 (F): HA 4.440 4.440 4.212 0.228 RESID 4 (F): C 174.872 174.872 177.835 -2.963 RESID 4 (F): CA 58.593 58.593 59.924 -1.331 RESID 4 (F): CB 39.220 39.220 37.275 1.945 RESID 4 (F): H 7.634 7.634 6.961 0.673 RESID 5 (Y): N 118.715 118.715 119.286 -0.571 RESID 5 (Y): HA 4.539 4.539 4.319 0.220 RESID 5 (Y): C 176.539 176.539 177.788 -1.249 RESID 5 (Y): CA 58.768 58.768 62.217 -3.449 RESID 5 (Y): CB 38.267 38.267 38.486 -0.219 RESID 5 (Y): H 7.877 7.877 7.768 0.109 RESID 6 (V): N 118.275 118.275 118.244 0.031 RESID 6 (V): HA 3.934 3.934 3.775 0.159 RESID 6 (V): C 176.487 176.487 177.468 -0.981 RESID 6 (V): CA 64.462 64.462 65.185 -0.723 RESID 6 (V): CB 31.983 31.983 31.819 0.164 RESID 6 (V): H 7.930 7.930 8.638 -0.708 RESID 7 (T): N 111.175 111.175 115.790 -4.615 RESID 7 (T): HA 4.212 4.212 4.470 -0.258 RESID 7 (T): C 175.536 175.536 176.090 -0.554 RESID 7 (T): CA 64.289 64.289 65.825 -1.536 RESID 7 (T): CB 68.479 68.479 68.994 -0.515 RESID 7 (T): H 7.814 7.814 8.018 -0.204 RESID 8 (D): N 121.151 121.151 123.516 -2.365 RESID 8 (D): HA 4.446 4.446 4.355 0.091 RESID 8 (D): CA 56.017 56.017 56.922 -0.905 RESID 8 (D): CB 40.695 40.695 40.786 -0.091 RESID 8 (D): H 8.006 8.006 8.306 -0.300 RESID 9 (Y): N 117.806 117.806 118.764 -0.958 RESID 9 (Y): HA 4.341 4.341 4.429 -0.088 RESID 9 (Y): C 176.025 176.025 175.935 0.090 RESID 9 (Y): CA 59.525 59.525 60.239 -0.714 RESID 9 (Y): CB 39.333 39.333 39.274 0.059 RESID 9 (Y): H 7.726 7.726 7.727 -0.001 RESID 10 (L): N 116.985 116.985 120.437 -3.452 RESID 10 (L): HA 4.277 4.277 4.653 -0.376 RESID 10 (L): C 175.391 175.391 174.911 0.480 RESID 10 (L): CA 54.693 54.693 54.468 0.225 RESID 10 (L): CB 43.009 43.009 43.102 -0.093 RESID 10 (L): H 7.514 7.514 7.854 -0.340 RESID 11 (D): N 120.049 120.049 120.617 -0.568 RESID 11 (D): HA 4.516 4.516 4.871 -0.355 RESID 11 (D): CA 53.877 53.877 53.654 0.223 RESID 11 (D): CB 40.610 40.610 43.055 -2.445 RESID 11 (D): H 7.978 7.978 7.743 0.235 RESID 12 (V): N 118.837 118.837 125.696 -6.859 RESID 12 (V): CA 59.819 59.819 58.705 1.114 RESID 12 (V): H 7.780 7.780 8.249 -0.469 RESID 13 (P): HA 4.080 4.080 4.537 -0.457 RESID 13 (P): CA 63.373 63.373 62.861 0.512 RESID 13 (P): CB 31.965 31.965 32.596 -0.631 RESID 14 (S): N 117.102 117.102 117.617 -0.515 RESID 14 (S): HA 4.080 4.080 4.045 0.035 RESID 14 (S): CA 61.149 61.149 61.068 0.081 RESID 14 (S): H 8.631 8.631 8.632 -0.001 RESID 15 (N): N 118.240 118.240 121.079 -2.839 RESID 15 (N): HA 4.504 4.504 4.491 0.013 RESID 15 (N): C 176.447 176.447 177.201 -0.754 RESID 15 (N): CA 55.409 55.409 55.982 -0.573 RESID 15 (N): CB 37.458 37.458 38.065 -0.607 RESID 15 (N): H 8.500 8.500 8.327 0.173 RESID 16 (I): N 118.674 118.674 119.330 -0.656 RESID 16 (I): HA 3.985 3.985 3.927 0.058 RESID 16 (I): C 176.784 176.784 176.781 0.003 RESID 16 (I): CA 62.338 62.338 63.223 -0.885 RESID 16 (I): CB 37.645 37.645 37.539 0.106 RESID 16 (I): H 7.499 7.499 8.132 -0.633 RESID 17 (A): N 123.146 123.146 122.568 0.578 RESID 17 (A): HA 3.906 3.906 4.115 -0.209 RESID 17 (A): C 178.295 178.295 179.441 -1.146 RESID 17 (A): CA 55.267 55.267 55.000 0.267 RESID 17 (A): CB 18.538 18.538 18.337 0.201 RESID 17 (A): H 8.154 8.154 8.172 -0.018 RESID 18 (K): N 113.996 113.996 118.733 -4.737 RESID 18 (K): HA 3.949 3.949 4.282 -0.333 RESID 18 (K): C 177.195 177.195 178.063 -0.868 RESID 18 (K): CA 59.407 59.407 58.740 0.667 RESID 18 (K): CB 32.787 32.787 33.061 -0.274 RESID 18 (K): H 7.867 7.867 7.523 0.344 RESID 19 (I): N 115.051 115.051 119.350 -4.299 RESID 19 (I): HA 4.050 4.050 3.937 0.113 RESID 19 (I): C 175.727 175.727 177.383 -1.656 RESID 19 (I): CA 62.912 62.912 63.912 -1.000 RESID 19 (I): CB 38.712 38.712 37.901 0.811 RESID 19 (I): H 7.395 7.395 7.671 -0.276 RESID 20 (I): N 113.857 113.857 119.535 -5.678 RESID 20 (I): CA 62.423 62.423 63.060 -0.637 RESID 20 (I): CB 38.872 38.872 38.725 0.147 RESID 20 (I): H 7.468 7.468 7.584 -0.116 RESID 21 (I): HA 3.863 3.863 4.171 -0.308 RESID 21 (I): C 176.210 176.210 177.645 -1.435 RESID 21 (I): CA 64.096 64.096 62.736 1.360 RESID 22 (G): N 106.975 106.975 109.941 -2.966 RESID 22 (G): CA 48.239 48.239 48.480 -0.241 RESID 22 (G): H 8.473 8.473 8.055 0.418 RESID 23 (P): C 177.086 177.086 178.065 -0.979 RESID 23 (P): CA 65.877 65.877 65.298 0.579 RESID 23 (P): CB 32.062 32.062 31.383 0.679 RESID 24 (L): N 115.805 115.805 118.567 -2.762 RESID 24 (L): HA 4.087 4.087 4.244 -0.157 RESID 24 (L): C 178.191 178.191 178.579 -0.388 RESID 24 (L): CA 58.482 58.482 57.699 0.783 RESID 24 (L): CB 41.967 41.967 42.242 -0.275 RESID 24 (L): H 7.855 7.855 7.821 0.034 RESID 25 (I): N 118.715 118.715 120.915 -2.200 RESID 25 (I): HA 3.723 3.723 3.696 0.027 RESID 25 (I): C 177.615 177.615 178.077 -0.462 RESID 25 (I): CA 65.390 65.390 65.615 -0.225 RESID 25 (I): CB 37.068 37.068 37.750 -0.682 RESID 25 (I): H 8.373 8.373 7.937 0.436 RESID 26 (F): N 118.782 118.782 118.671 0.111 RESID 26 (F): HA 3.982 3.982 4.246 -0.264 RESID 26 (F): CA 62.503 62.503 62.964 -0.461 RESID 26 (F): CB 39.069 39.069 38.238 0.831 RESID 26 (F): H 8.191 8.191 8.184 0.007 RESID 27 (V): N 118.263 118.263 117.173 1.090 RESID 27 (V): HA 3.462 3.462 3.831 -0.369 RESID 27 (V): C 178.431 178.431 177.535 0.896 RESID 27 (V): CA 67.240 67.240 65.342 1.898 RESID 27 (V): CB 31.106 31.106 31.047 0.059 RESID 27 (V): H 8.530 8.530 7.838 0.692 RESID 28 (F): N 122.020 122.020 121.959 0.061 RESID 28 (F): HA 4.165 4.165 4.354 -0.189 RESID 28 (F): C 176.323 176.323 176.969 -0.646 RESID 28 (F): CA 61.738 61.738 61.372 0.366 RESID 28 (F): CB 39.182 39.182 39.385 -0.203 RESID 28 (F): H 8.572 8.572 8.309 0.263 RESID 29 (L): N 118.508 118.508 120.344 -1.836 RESID 29 (L): HA 3.712 3.712 3.771 -0.059 RESID 29 (L): C 178.103 178.103 178.209 -0.106 RESID 29 (L): CA 58.171 58.171 58.198 -0.027 RESID 29 (L): CB 41.995 41.995 41.838 0.157 RESID 29 (L): H 8.631 8.631 8.590 0.041 RESID 30 (F): N 117.713 117.713 118.584 -0.871 RESID 30 (F): HA 3.859 3.859 4.199 -0.340 RESID 30 (F): CA 61.654 61.654 62.174 -0.520 RESID 30 (F): CB 38.855 38.855 38.773 0.082 RESID 30 (F): H 8.701 8.701 7.955 0.746 RESID 31 (S): N 115.131 115.131 115.355 -0.224 RESID 31 (S): HA 3.933 3.933 4.257 -0.324 RESID 31 (S): C 175.646 175.646 176.380 -0.734 RESID 31 (S): CA 63.631 63.631 61.765 1.866 RESID 31 (S): CB 62.767 62.767 62.718 0.049 RESID 31 (S): H 8.137 8.137 8.325 -0.188 RESID 32 (V): N 120.892 120.892 120.095 0.797 RESID 32 (V): HA 3.461 3.461 3.574 -0.113 RESID 32 (V): C 178.552 178.552 177.591 0.961 RESID 32 (V): CA 66.397 66.397 66.676 -0.279 RESID 32 (V): CB 31.352 31.352 31.396 -0.044 RESID 32 (V): H 7.820 7.820 7.475 0.345 RESID 33 (V): N 121.892 121.892 117.720 4.172 RESID 33 (V): HA 3.403 3.403 3.584 -0.181 RESID 33 (V): C 177.129 177.129 177.690 -0.561 RESID 33 (V): CA 67.702 67.702 66.387 1.315 RESID 33 (V): CB 31.405 31.405 31.493 -0.088 RESID 33 (V): H 8.061 8.061 7.372 0.689 RESID 34 (I): N 117.742 117.742 119.999 -2.257 RESID 34 (I): HA 3.566 3.566 3.793 -0.227 RESID 34 (I): C 178.041 178.041 177.928 0.113 RESID 34 (I): CA 64.340 64.340 63.846 0.493 RESID 34 (I): CB 36.429 36.429 37.389 -0.960 RESID 34 (I): H 8.285 8.285 8.261 0.024 RESID 35 (G): N 107.221 107.221 108.364 -1.143 RESID 35 (G): C 174.842 174.842 176.001 -1.159 RESID 35 (G): CA 47.696 47.696 47.242 0.454 RESID 35 (G): H 8.676 8.676 7.848 0.828 RESID 36 (S): N 117.895 117.895 117.400 0.495 RESID 36 (S): HA 4.080 4.080 4.309 -0.229 RESID 36 (S): C 175.749 175.749 176.876 -1.127 RESID 36 (S): CA 63.895 63.895 60.591 3.304 RESID 36 (S): CB 63.038 63.038 62.897 0.141 RESID 36 (S): H 8.185 8.185 7.852 0.333 RESID 37 (I): N 122.412 122.412 122.399 0.013 RESID 37 (I): HA 3.650 3.650 3.797 -0.147 RESID 37 (I): C 177.436 177.436 177.282 0.154 RESID 37 (I): CA 66.079 66.079 64.655 1.424 RESID 37 (I): CB 37.947 37.947 38.023 -0.076 RESID 37 (I): H 7.971 7.971 8.031 -0.060 RESID 38 (Y): N 119.517 119.517 121.062 -1.545 RESID 38 (Y): HA 4.167 4.167 4.121 0.046 RESID 38 (Y): C 176.818 176.818 177.386 -0.568 RESID 38 (Y): CA 62.452 62.452 61.258 1.194 RESID 38 (Y): CB 38.266 38.266 38.222 0.044 RESID 38 (Y): H 8.450 8.450 7.750 0.700 RESID 39 (L): N 117.459 117.459 118.492 -1.033 RESID 39 (L): HA 3.697 3.697 3.734 -0.037 RESID 39 (L): C 178.873 178.873 179.113 -0.240 RESID 39 (L): CA 57.930 57.930 58.266 -0.336 RESID 39 (L): CB 42.161 42.161 41.661 0.499 RESID 39 (L): H 8.369 8.369 7.757 0.612 RESID 40 (F): N 118.068 118.068 118.491 -0.423 RESID 40 (F): C 177.002 177.002 177.118 -0.116 RESID 40 (F): CA 61.209 61.209 61.089 0.120 RESID 40 (F): CB 35.567 35.567 39.295 -3.728 RESID 40 (F): H 8.317 8.317 7.679 0.638 RESID 41 (L): N 117.738 117.738 118.741 -1.003 RESID 41 (L): HA 3.981 3.981 4.167 -0.186 RESID 41 (L): C 177.917 177.917 177.816 0.101 RESID 41 (L): CA 56.741 56.741 55.411 1.330 RESID 41 (L): CB 42.355 42.355 41.794 0.561 RESID 41 (L): H 8.309 8.309 7.892 0.417 RESID 42 (R): N 118.199 118.199 119.764 -1.565 RESID 42 (R): HA 4.011 4.011 3.849 0.162 RESID 42 (R): CA 57.096 57.096 58.086 -0.990 RESID 42 (R): CB 29.875 29.875 29.528 0.347 RESID 42 (R): H 7.957 7.957 7.299 0.658 RESID 43 (K): N 119.027 119.027 117.789 1.238 RESID 43 (K): HA 4.174 4.174 4.252 -0.078 RESID 43 (K): C 176.558 176.558 175.991 0.567 RESID 43 (K): CA 56.430 56.430 54.995 1.435 RESID 43 (K): CB 32.576 32.576 32.487 0.089 RESID 43 (K): H 7.799 7.799 7.384 0.415 RESID 44 (R): N 120.558 120.558 122.170 -1.612 RESID 44 (R): HA 4.172 4.172 4.091 0.081 RESID 44 (R): C 175.813 175.813 176.179 -0.366 RESID 44 (R): CA 56.216 56.216 56.862 -0.646 RESID 44 (R): CB 30.658 30.658 28.852 1.806 RESID 44 (R): H 7.727 7.727 7.661 0.066 RESID 45 (Q): N 122.179 122.179 123.759 -1.580 RESID 45 (Q): C 173.795 173.795 173.367 0.428 RESID 45 (Q): CA 53.615 53.615 53.557 0.058 RESID 45 (Q): CB 29.002 29.002 29.135 -0.133 RESID 45 (Q): H 8.141 8.141 8.358 -0.217 RESID 46 (P): HA 4.382 4.382 4.280 0.102 RESID 46 (P): C 176.477 176.477 176.979 -0.502 RESID 46 (P): CA 63.247 63.247 63.149 0.098 RESID 46 (P): CB 32.072 32.072 32.058 0.014 RESID 47 (D): N 120.424 120.424 125.181 -4.757 RESID 47 (D): HA 4.586 4.586 4.410 0.176 RESID 47 (D): C 176.316 176.316 176.473 -0.157 RESID 47 (D): CA 54.356 54.356 54.275 0.081 RESID 47 (D): CB 41.547 41.547 38.768 2.779 RESID 47 (D): H 8.333 8.333 8.598 -0.265 RESID 48 (G): N 108.892 108.892 109.283 -0.391 RESID 48 (G): C 171.778 171.778 173.005 -1.227 RESID 48 (G): CA 44.630 44.630 44.738 -0.108 RESID 48 (G): H 8.063 8.063 8.165 -0.102 RESID 49 (P): HA 4.371 4.371 4.342 0.029 RESID 49 (P): C 177.077 177.077 176.435 0.642 RESID 49 (P): CA 63.235 63.235 62.284 0.951 RESID 49 (P): CB 32.148 32.148 30.991 1.157 RESID 50 (L): N 121.757 121.757 119.876 1.881 RESID 50 (L): HA 4.245 4.245 4.052 0.193 RESID 50 (L): C 177.320 177.320 176.459 0.861 RESID 50 (L): CA 55.264 55.264 55.411 -0.147 RESID 50 (L): CB 42.248 42.248 40.926 1.322 RESID 50 (L): H 8.263 8.263 8.155 0.108 RESID 51 (E): N 121.007 121.007 120.043 0.964 RESID 51 (E): CA 56.531 56.531 57.408 -0.877 RESID 51 (E): CB 30.370 30.370 28.982 1.388 RESID 51 (E): H 8.166 8.166 8.099 0.067 N HA C CA CB H RESID 3 (Y): -1.105 0.211 -1.785 -1.896 0.840 0.269 RESID 4 (F): 2.169 0.228 -2.963 -1.331 1.945 0.673 RESID 5 (Y): -0.571 0.220 -1.249 -3.449 -0.219 0.109 RESID 6 (V): 0.031 0.159 -0.981 -0.723 0.164 -0.708 RESID 7 (T): -4.615 -0.258 -0.554 -1.536 -0.515 -0.204 RESID 8 (D): -2.365 0.091 ----- -0.905 -0.091 -0.300 RESID 9 (Y): -0.958 -0.088 0.090 -0.714 0.059 -0.001 RESID 10 (L): -3.452 -0.376 0.480 0.225 -0.093 -0.340 RESID 11 (D): -0.568 -0.355 ----- 0.223 -2.445 0.235 RESID 12 (V): -6.859 ----- ----- 1.114 ----- -0.469 RESID 13 (P): ----- -0.457 ----- 0.512 -0.631 ----- RESID 14 (S): -0.515 0.035 ----- 0.081 ----- -0.001 RESID 15 (N): -2.839 0.013 -0.754 -0.573 -0.607 0.173 RESID 16 (I): -0.656 0.058 0.003 -0.885 0.106 -0.633 RESID 17 (A): 0.578 -0.209 -1.146 0.267 0.201 -0.018 RESID 18 (K): -4.737 -0.333 -0.868 0.667 -0.274 0.344 RESID 19 (I): -4.299 0.113 -1.656 -1.000 0.811 -0.276 RESID 20 (I): -5.678 ----- ----- -0.637 0.147 -0.116 RESID 21 (I): ----- -0.308 -1.435 1.360 ----- ----- RESID 22 (G): -2.966 ----- ----- -0.241 ----- 0.418 RESID 23 (P): ----- ----- -0.979 0.579 0.679 ----- RESID 24 (L): -2.762 -0.157 -0.388 0.783 -0.275 0.034 RESID 25 (I): -2.200 0.027 -0.462 -0.225 -0.682 0.436 RESID 26 (F): 0.111 -0.264 ----- -0.461 0.831 0.007 RESID 27 (V): 1.090 -0.369 0.896 1.898 0.059 0.692 RESID 28 (F): 0.061 -0.189 -0.646 0.366 -0.203 0.263 RESID 29 (L): -1.836 -0.059 -0.106 -0.027 0.157 0.041 RESID 30 (F): -0.871 -0.340 ----- -0.520 0.082 0.746 RESID 31 (S): -0.224 -0.324 -0.734 1.866 0.049 -0.188 RESID 32 (V): 0.797 -0.113 0.961 -0.279 -0.044 0.345 RESID 33 (V): 4.172 -0.181 -0.561 1.315 -0.088 0.689 RESID 34 (I): -2.257 -0.227 0.113 0.493 -0.960 0.024 RESID 35 (G): -1.143 ----- -1.159 0.454 ----- 0.828 RESID 36 (S): 0.495 -0.229 -1.127 3.304 0.141 0.333 RESID 37 (I): 0.013 -0.147 0.154 1.424 -0.076 -0.060 RESID 38 (Y): -1.545 0.046 -0.568 1.194 0.044 0.700 RESID 39 (L): -1.033 -0.037 -0.240 -0.336 0.499 0.612 RESID 40 (F): -0.423 ----- -0.116 0.120 -3.728 0.638 RESID 41 (L): -1.003 -0.186 0.101 1.330 0.561 0.417 RESID 42 (R): -1.565 0.162 ----- -0.990 0.347 0.658 RESID 43 (K): 1.238 -0.078 0.567 1.435 0.089 0.415 RESID 44 (R): -1.612 0.081 -0.366 -0.646 1.806 0.066 RESID 45 (Q): -1.580 ----- 0.428 0.058 -0.133 -0.217 RESID 46 (P): ----- 0.102 -0.502 0.098 0.014 ----- RESID 47 (D): -4.757 0.176 -0.157 0.081 2.779 -0.265 RESID 48 (G): -0.391 ----- -1.227 -0.108 ----- -0.102 RESID 49 (P): ----- 0.029 0.642 0.951 1.157 ----- RESID 50 (L): 1.881 0.193 0.861 -0.147 1.322 0.108 RESID 51 (E): 0.964 ----- ----- -0.877 1.388 0.067 DATA CS_STAT_INFO N RMS: 2.448 ppm Count: 45 Average Difference: 1.166 +/- 2.177 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 42 Average Difference: 0.088 +/- 0.195 ppm DATA CS_STAT_INFO C RMS: 0.927 ppm Count: 39 Average Difference: 0.456 +/- 0.818 ppm DATA CS_STAT_INFO CA RMS: 1.106 ppm Count: 50 Average Difference: -0.091 +/- 1.113 ppm DATA CS_STAT_INFO CB RMS: 1.020 ppm Count: 44 Average Difference: -0.122 +/- 1.024 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 45 Average Difference: -0.151 +/- 0.381 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.734 113.734 112.377 1.357 RESID 2 (T): HA 4.076 4.076 4.315 -0.239 RESID 2 (T): C 174.729 174.729 175.004 -0.275 RESID 2 (T): CA 63.234 63.234 63.496 -0.262 RESID 2 (T): CB 69.247 69.247 69.042 0.205 RESID 2 (T): H 8.100 8.100 8.490 -0.390 RESID 3 (Y): N 119.785 119.785 119.050 0.735 RESID 3 (Y): HA 4.239 4.239 4.583 -0.344 RESID 3 (Y): C 175.468 175.468 176.859 -1.391 RESID 3 (Y): CA 59.361 59.361 58.614 0.747 RESID 3 (Y): CB 38.536 38.536 39.153 -0.617 RESID 3 (Y): H 7.911 7.911 8.023 -0.112 RESID 4 (F): N 117.223 117.223 121.663 -4.440 RESID 4 (F): HA 4.440 4.440 4.178 0.262 RESID 4 (F): C 174.872 174.872 177.406 -2.534 RESID 4 (F): CA 58.593 58.593 61.742 -3.149 RESID 4 (F): CB 39.220 39.220 39.238 -0.018 RESID 4 (F): H 7.634 7.634 7.930 -0.296 RESID 5 (Y): N 118.715 118.715 118.753 -0.038 RESID 5 (Y): HA 4.539 4.539 4.235 0.304 RESID 5 (Y): C 176.539 176.539 177.388 -0.849 RESID 5 (Y): CA 58.768 58.768 62.109 -3.341 RESID 5 (Y): CB 38.267 38.267 38.596 -0.329 RESID 5 (Y): H 7.877 7.877 8.310 -0.433 RESID 6 (V): N 118.275 118.275 116.758 1.517 RESID 6 (V): HA 3.934 3.934 3.568 0.366 RESID 6 (V): C 176.487 176.487 177.281 -0.794 RESID 6 (V): CA 64.462 64.462 65.562 -1.100 RESID 6 (V): CB 31.983 31.983 31.416 0.567 RESID 6 (V): H 7.930 7.930 8.391 -0.461 RESID 7 (T): N 111.175 111.175 112.407 -1.232 RESID 7 (T): HA 4.212 4.212 4.128 0.084 RESID 7 (T): C 175.536 175.536 176.652 -1.116 RESID 7 (T): CA 64.289 64.289 65.013 -0.724 RESID 7 (T): CB 68.479 68.479 68.781 -0.302 RESID 7 (T): H 7.814 7.814 7.773 0.041 RESID 8 (D): N 121.151 121.151 122.481 -1.330 RESID 8 (D): HA 4.446 4.446 4.333 0.113 RESID 8 (D): CA 56.017 56.017 56.091 -0.074 RESID 8 (D): CB 40.695 40.695 40.422 0.273 RESID 8 (D): H 8.006 8.006 7.550 0.456 RESID 9 (Y): N 117.806 117.806 120.049 -2.243 RESID 9 (Y): HA 4.341 4.341 4.048 0.293 RESID 9 (Y): C 176.025 176.025 176.439 -0.414 RESID 9 (Y): CA 59.525 59.525 60.788 -1.263 RESID 9 (Y): CB 39.333 39.333 38.417 0.916 RESID 9 (Y): H 7.726 7.726 8.284 -0.558 RESID 10 (L): N 116.985 116.985 118.972 -1.987 RESID 10 (L): HA 4.277 4.277 4.414 -0.137 RESID 10 (L): C 175.391 175.391 175.761 -0.370 RESID 10 (L): CA 54.693 54.693 54.976 -0.283 RESID 10 (L): CB 43.009 43.009 42.309 0.700 RESID 10 (L): H 7.514 7.514 7.240 0.274 RESID 11 (D): N 120.049 120.049 121.223 -1.174 RESID 11 (D): HA 4.516 4.516 4.843 -0.327 RESID 11 (D): CA 53.877 53.877 53.469 0.407 RESID 11 (D): CB 40.610 40.610 43.194 -2.584 RESID 11 (D): H 7.978 7.978 7.873 0.105 RESID 12 (V): N 118.837 118.837 119.590 -0.753 RESID 12 (V): CA 59.819 59.819 58.706 1.113 RESID 12 (V): H 7.780 7.780 8.016 -0.236 RESID 13 (P): HA 4.080 4.080 4.460 -0.380 RESID 13 (P): CA 63.373 63.373 62.825 0.548 RESID 13 (P): CB 31.965 31.965 32.495 -0.530 RESID 14 (S): N 117.102 117.102 118.593 -1.491 RESID 14 (S): HA 4.080 4.080 4.176 -0.096 RESID 14 (S): CA 61.149 61.149 59.847 1.302 RESID 14 (S): H 8.631 8.631 8.619 0.012 RESID 15 (N): N 118.240 118.240 120.036 -1.796 RESID 15 (N): HA 4.504 4.504 4.491 0.013 RESID 15 (N): C 176.447 176.447 177.232 -0.785 RESID 15 (N): CA 55.409 55.409 55.847 -0.438 RESID 15 (N): CB 37.458 37.458 38.238 -0.780 RESID 15 (N): H 8.500 8.500 8.495 0.005 RESID 16 (I): N 118.674 118.674 118.987 -0.313 RESID 16 (I): HA 3.985 3.985 3.866 0.119 RESID 16 (I): C 176.784 176.784 176.955 -0.171 RESID 16 (I): CA 62.338 62.338 63.839 -1.501 RESID 16 (I): CB 37.645 37.645 37.700 -0.055 RESID 16 (I): H 7.499 7.499 7.743 -0.244 RESID 17 (A): N 123.146 123.146 122.328 0.818 RESID 17 (A): HA 3.906 3.906 4.107 -0.201 RESID 17 (A): C 178.295 178.295 179.072 -0.777 RESID 17 (A): CA 55.267 55.267 54.968 0.298 RESID 17 (A): CB 18.538 18.538 18.357 0.181 RESID 17 (A): H 8.154 8.154 8.157 -0.003 RESID 18 (K): N 113.996 113.996 118.891 -4.895 RESID 18 (K): HA 3.949 3.949 4.252 -0.303 RESID 18 (K): C 177.195 177.195 178.126 -0.931 RESID 18 (K): CA 59.407 59.407 58.802 0.605 RESID 18 (K): CB 32.787 32.787 33.143 -0.356 RESID 18 (K): H 7.867 7.867 7.453 0.414 RESID 19 (I): N 115.051 115.051 118.693 -3.642 RESID 19 (I): HA 4.050 4.050 3.913 0.137 RESID 19 (I): C 175.727 175.727 177.502 -1.775 RESID 19 (I): CA 62.912 62.912 64.037 -1.125 RESID 19 (I): CB 38.712 38.712 37.837 0.875 RESID 19 (I): H 7.395 7.395 7.952 -0.557 RESID 20 (I): N 113.857 113.857 119.628 -5.771 RESID 20 (I): CA 62.423 62.423 62.953 -0.530 RESID 20 (I): CB 38.872 38.872 39.208 -0.336 RESID 20 (I): H 7.468 7.468 7.470 -0.002 RESID 21 (I): HA 3.863 3.863 4.208 -0.345 RESID 21 (I): C 176.210 176.210 177.265 -1.055 RESID 21 (I): CA 64.096 64.096 61.168 2.928 RESID 22 (G): N 106.975 106.975 109.646 -2.671 RESID 22 (G): CA 48.239 48.239 48.337 -0.099 RESID 22 (G): H 8.473 8.473 7.984 0.489 RESID 23 (P): C 177.086 177.086 178.091 -1.005 RESID 23 (P): CA 65.877 65.877 65.270 0.607 RESID 23 (P): CB 32.062 32.062 31.406 0.656 RESID 24 (L): N 115.805 115.805 118.678 -2.873 RESID 24 (L): HA 4.087 4.087 4.203 -0.116 RESID 24 (L): C 178.191 178.191 178.525 -0.334 RESID 24 (L): CA 58.482 58.482 57.845 0.637 RESID 24 (L): CB 41.967 41.967 42.237 -0.271 RESID 24 (L): H 7.855 7.855 7.781 0.074 RESID 25 (I): N 118.715 118.715 120.171 -1.456 RESID 25 (I): HA 3.723 3.723 3.731 -0.008 RESID 25 (I): C 177.615 177.615 178.519 -0.904 RESID 25 (I): CA 65.390 65.390 63.757 1.633 RESID 25 (I): CB 37.068 37.068 36.435 0.633 RESID 25 (I): H 8.373 8.373 7.912 0.461 RESID 26 (F): N 118.782 118.782 120.663 -1.881 RESID 26 (F): HA 3.982 3.982 4.228 -0.246 RESID 26 (F): CA 62.503 62.503 62.581 -0.078 RESID 26 (F): CB 39.069 39.069 38.438 0.631 RESID 26 (F): H 8.191 8.191 7.812 0.379 RESID 27 (V): N 118.263 118.263 119.116 -0.853 RESID 27 (V): HA 3.462 3.462 3.552 -0.090 RESID 27 (V): C 178.431 178.431 178.031 0.400 RESID 27 (V): CA 67.240 67.240 65.331 1.909 RESID 27 (V): CB 31.106 31.106 31.122 -0.016 RESID 27 (V): H 8.530 8.530 7.455 1.075 RESID 28 (F): N 122.020 122.020 120.961 1.059 RESID 28 (F): HA 4.165 4.165 4.371 -0.206 RESID 28 (F): C 176.323 176.323 177.319 -0.996 RESID 28 (F): CA 61.738 61.738 61.024 0.714 RESID 28 (F): CB 39.182 39.182 39.305 -0.123 RESID 28 (F): H 8.572 8.572 8.366 0.206 RESID 29 (L): N 118.508 118.508 121.415 -2.907 RESID 29 (L): HA 3.712 3.712 3.963 -0.251 RESID 29 (L): C 178.103 178.103 177.888 0.215 RESID 29 (L): CA 58.171 58.171 57.343 0.828 RESID 29 (L): CB 41.995 41.995 41.245 0.750 RESID 29 (L): H 8.631 8.631 8.178 0.453 RESID 30 (F): N 117.713 117.713 118.583 -0.870 RESID 30 (F): HA 3.859 3.859 4.071 -0.212 RESID 30 (F): CA 61.654 61.654 60.888 0.766 RESID 30 (F): CB 38.855 38.855 38.187 0.668 RESID 30 (F): H 8.701 8.701 8.417 0.284 RESID 31 (S): N 115.131 115.131 115.533 -0.402 RESID 31 (S): HA 3.933 3.933 4.170 -0.237 RESID 31 (S): C 175.646 175.646 176.842 -1.196 RESID 31 (S): CA 63.631 63.631 61.712 1.919 RESID 31 (S): CB 62.767 62.767 62.953 -0.187 RESID 31 (S): H 8.137 8.137 8.060 0.077 RESID 32 (V): N 120.892 120.892 122.212 -1.320 RESID 32 (V): HA 3.461 3.461 3.524 -0.063 RESID 32 (V): C 178.552 178.552 177.486 1.066 RESID 32 (V): CA 66.397 66.397 66.034 0.363 RESID 32 (V): CB 31.352 31.352 31.008 0.344 RESID 32 (V): H 7.820 7.820 7.602 0.218 RESID 33 (V): N 121.892 121.892 120.260 1.632 RESID 33 (V): HA 3.403 3.403 3.478 -0.075 RESID 33 (V): C 177.129 177.129 178.009 -0.880 RESID 33 (V): CA 67.702 67.702 67.088 0.614 RESID 33 (V): CB 31.405 31.405 31.732 -0.327 RESID 33 (V): H 8.061 8.061 7.640 0.421 RESID 34 (I): N 117.742 117.742 118.783 -1.041 RESID 34 (I): HA 3.566 3.566 3.756 -0.190 RESID 34 (I): C 178.041 178.041 177.607 0.434 RESID 34 (I): CA 64.340 64.340 63.794 0.546 RESID 34 (I): CB 36.429 36.429 37.512 -1.083 RESID 34 (I): H 8.285 8.285 7.737 0.548 RESID 35 (G): N 107.221 107.221 108.829 -1.608 RESID 35 (G): C 174.842 174.842 176.108 -1.266 RESID 35 (G): CA 47.696 47.696 47.158 0.538 RESID 35 (G): H 8.676 8.676 7.642 1.034 RESID 36 (S): N 117.895 117.895 117.014 0.881 RESID 36 (S): HA 4.080 4.080 4.317 -0.237 RESID 36 (S): C 175.749 175.749 176.873 -1.124 RESID 36 (S): CA 63.895 63.895 61.071 2.824 RESID 36 (S): CB 63.038 63.038 63.114 -0.076 RESID 36 (S): H 8.185 8.185 7.927 0.258 RESID 37 (I): N 122.412 122.412 122.899 -0.487 RESID 37 (I): HA 3.650 3.650 3.819 -0.169 RESID 37 (I): C 177.436 177.436 177.257 0.179 RESID 37 (I): CA 66.079 66.079 62.822 3.257 RESID 37 (I): CB 37.947 37.947 37.140 0.807 RESID 37 (I): H 7.971 7.971 7.914 0.057 RESID 38 (Y): N 119.517 119.517 121.133 -1.616 RESID 38 (Y): HA 4.167 4.167 4.037 0.130 RESID 38 (Y): C 176.818 176.818 177.984 -1.166 RESID 38 (Y): CA 62.452 62.452 62.551 -0.099 RESID 38 (Y): CB 38.266 38.266 38.068 0.198 RESID 38 (Y): H 8.450 8.450 8.075 0.375 RESID 39 (L): N 117.459 117.459 117.687 -0.228 RESID 39 (L): HA 3.697 3.697 3.935 -0.238 RESID 39 (L): C 178.873 178.873 178.563 0.310 RESID 39 (L): CA 57.930 57.930 58.175 -0.245 RESID 39 (L): CB 42.161 42.161 41.824 0.337 RESID 39 (L): H 8.369 8.369 7.706 0.663 RESID 40 (F): N 118.068 118.068 115.707 2.361 RESID 40 (F): C 177.002 177.002 177.595 -0.593 RESID 40 (F): CA 61.209 61.209 60.196 1.013 RESID 40 (F): CB 35.567 35.567 39.285 -3.718 RESID 40 (F): H 8.317 8.317 7.870 0.447 RESID 41 (L): N 117.738 117.738 120.041 -2.303 RESID 41 (L): HA 3.981 3.981 4.189 -0.208 RESID 41 (L): C 177.917 177.917 178.556 -0.639 RESID 41 (L): CA 56.741 56.741 55.506 1.235 RESID 41 (L): CB 42.355 42.355 41.116 1.239 RESID 41 (L): H 8.309 8.309 7.990 0.319 RESID 42 (R): N 118.199 118.199 119.250 -1.051 RESID 42 (R): HA 4.011 4.011 3.836 0.175 RESID 42 (R): CA 57.096 57.096 58.272 -1.175 RESID 42 (R): CB 29.875 29.875 29.885 -0.010 RESID 42 (R): H 7.957 7.957 7.645 0.312 RESID 43 (K): N 119.027 119.027 115.389 3.638 RESID 43 (K): HA 4.174 4.174 4.269 -0.095 RESID 43 (K): C 176.558 176.558 176.862 -0.304 RESID 43 (K): CA 56.430 56.430 56.579 -0.149 RESID 43 (K): CB 32.576 32.576 32.632 -0.056 RESID 43 (K): H 7.799 7.799 7.322 0.477 RESID 44 (R): N 120.558 120.558 119.522 1.036 RESID 44 (R): HA 4.172 4.172 4.394 -0.222 RESID 44 (R): C 175.813 175.813 174.847 0.966 RESID 44 (R): CA 56.216 56.216 54.882 1.334 RESID 44 (R): CB 30.658 30.658 31.930 -1.272 RESID 44 (R): H 7.727 7.727 7.901 -0.174 RESID 45 (Q): N 122.179 122.179 118.897 3.282 RESID 45 (Q): C 173.795 173.795 173.870 -0.075 RESID 45 (Q): CA 53.615 53.615 56.044 -2.429 RESID 45 (Q): CB 29.002 29.002 27.142 1.860 RESID 45 (Q): H 8.141 8.141 8.378 -0.237 RESID 46 (P): HA 4.382 4.382 4.243 0.139 RESID 46 (P): C 176.477 176.477 177.289 -0.812 RESID 46 (P): CA 63.247 63.247 63.174 0.073 RESID 46 (P): CB 32.072 32.072 31.455 0.617 RESID 47 (D): N 120.424 120.424 126.696 -6.272 RESID 47 (D): HA 4.586 4.586 4.464 0.122 RESID 47 (D): C 176.316 176.316 176.105 0.211 RESID 47 (D): CA 54.356 54.356 53.121 1.235 RESID 47 (D): CB 41.547 41.547 39.840 1.707 RESID 47 (D): H 8.333 8.333 8.513 -0.180 RESID 48 (G): N 108.892 108.892 108.526 0.366 RESID 48 (G): C 171.778 171.778 172.520 -0.742 RESID 48 (G): CA 44.630 44.630 44.404 0.226 RESID 48 (G): H 8.063 8.063 8.142 -0.079 RESID 49 (P): HA 4.371 4.371 4.365 0.006 RESID 49 (P): C 177.077 177.077 176.073 1.004 RESID 49 (P): CA 63.235 63.235 63.069 0.166 RESID 49 (P): CB 32.148 32.148 32.230 -0.082 RESID 50 (L): N 121.757 121.757 123.658 -1.901 RESID 50 (L): HA 4.245 4.245 4.630 -0.385 RESID 50 (L): C 177.320 177.320 175.640 1.680 RESID 50 (L): CA 55.264 55.264 54.696 0.568 RESID 50 (L): CB 42.248 42.248 42.980 -0.732 RESID 50 (L): H 8.263 8.263 8.280 -0.017 RESID 51 (E): N 121.007 121.007 124.445 -3.438 RESID 51 (E): CA 56.531 56.531 56.117 0.414 RESID 51 (E): CB 30.370 30.370 30.720 -0.350 RESID 51 (E): H 8.166 8.166 8.529 -0.363 N HA C CA CB H RESID 3 (Y): 0.735 -0.344 -1.391 0.747 -0.617 -0.112 RESID 4 (F): -4.440 0.262 -2.534 -3.149 -0.018 -0.296 RESID 5 (Y): -0.038 0.304 -0.849 -3.341 -0.329 -0.433 RESID 6 (V): 1.517 0.366 -0.794 -1.100 0.567 -0.461 RESID 7 (T): -1.232 0.084 -1.116 -0.724 -0.302 0.041 RESID 8 (D): -1.330 0.113 ----- -0.074 0.273 0.456 RESID 9 (Y): -2.243 0.293 -0.414 -1.263 0.916 -0.558 RESID 10 (L): -1.987 -0.137 -0.370 -0.283 0.700 0.274 RESID 11 (D): -1.174 -0.327 ----- 0.407 -2.584 0.105 RESID 12 (V): -0.753 ----- ----- 1.113 ----- -0.236 RESID 13 (P): ----- -0.380 ----- 0.548 -0.530 ----- RESID 14 (S): -1.491 -0.096 ----- 1.302 ----- 0.012 RESID 15 (N): -1.796 0.013 -0.785 -0.438 -0.780 0.005 RESID 16 (I): -0.313 0.119 -0.171 -1.501 -0.055 -0.244 RESID 17 (A): 0.818 -0.201 -0.777 0.298 0.181 -0.003 RESID 18 (K): -4.895 -0.303 -0.931 0.605 -0.356 0.414 RESID 19 (I): -3.642 0.137 -1.775 -1.125 0.875 -0.557 RESID 20 (I): -5.771 ----- ----- -0.530 -0.336 -0.002 RESID 21 (I): ----- -0.345 -1.055 2.928 ----- ----- RESID 22 (G): -2.671 ----- ----- -0.099 ----- 0.489 RESID 23 (P): ----- ----- -1.005 0.607 0.656 ----- RESID 24 (L): -2.873 -0.116 -0.334 0.637 -0.271 0.074 RESID 25 (I): -1.456 -0.008 -0.904 1.633 0.633 0.461 RESID 26 (F): -1.881 -0.246 ----- -0.078 0.631 0.379 RESID 27 (V): -0.853 -0.090 0.400 1.909 -0.016 1.075 RESID 28 (F): 1.059 -0.206 -0.996 0.714 -0.123 0.206 RESID 29 (L): -2.907 -0.251 0.215 0.828 0.750 0.453 RESID 30 (F): -0.870 -0.212 ----- 0.766 0.668 0.284 RESID 31 (S): -0.402 -0.237 -1.196 1.919 -0.187 0.077 RESID 32 (V): -1.320 -0.063 1.066 0.363 0.344 0.218 RESID 33 (V): 1.632 -0.075 -0.880 0.614 -0.327 0.421 RESID 34 (I): -1.041 -0.190 0.434 0.546 -1.083 0.548 RESID 35 (G): -1.608 ----- -1.266 0.538 ----- 1.034 RESID 36 (S): 0.881 -0.237 -1.124 2.824 -0.076 0.258 RESID 37 (I): -0.487 -0.169 0.179 3.257 0.807 0.057 RESID 38 (Y): -1.616 0.130 -1.166 -0.099 0.198 0.375 RESID 39 (L): -0.228 -0.238 0.310 -0.245 0.337 0.663 RESID 40 (F): 2.361 ----- -0.593 1.013 -3.718 0.447 RESID 41 (L): -2.303 -0.208 -0.639 1.235 1.239 0.319 RESID 42 (R): -1.051 0.175 ----- -1.175 -0.010 0.312 RESID 43 (K): 3.638 -0.095 -0.304 -0.149 -0.056 0.477 RESID 44 (R): 1.036 -0.222 0.966 1.334 -1.272 -0.174 RESID 45 (Q): 3.282 ----- -0.075 -2.429 1.860 -0.237 RESID 46 (P): ----- 0.139 -0.812 0.073 0.617 ----- RESID 47 (D): -6.272 0.122 0.211 1.235 1.707 -0.180 RESID 48 (G): 0.366 ----- -0.742 0.226 ----- -0.079 RESID 49 (P): ----- 0.006 1.004 0.166 -0.082 ----- RESID 50 (L): -1.901 -0.385 1.680 0.568 -0.732 -0.017 RESID 51 (E): -3.438 ----- ----- 0.414 -0.350 -0.363 DATA CS_STAT_INFO N RMS: 2.363 ppm Count: 45 Average Difference: 1.058 +/- 2.137 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 42 Average Difference: 0.079 +/- 0.203 ppm DATA CS_STAT_INFO C RMS: 0.956 ppm Count: 39 Average Difference: 0.482 +/- 0.836 ppm DATA CS_STAT_INFO CA RMS: 1.324 ppm Count: 50 Average Difference: -0.266 +/- 1.310 ppm DATA CS_STAT_INFO CB RMS: 0.953 ppm Count: 44 Average Difference: 0.001 +/- 0.964 ppm DATA CS_STAT_INFO HN RMS: 0.396 ppm Count: 45 Average Difference: -0.124 +/- 0.381 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.734 113.734 114.573 -0.839 RESID 2 (T): HA 4.076 4.076 4.390 -0.314 RESID 2 (T): C 174.729 174.729 175.085 -0.356 RESID 2 (T): CA 63.234 63.234 63.080 0.154 RESID 2 (T): CB 69.247 69.247 69.231 0.016 RESID 2 (T): H 8.100 8.100 7.615 0.485 RESID 3 (Y): N 119.785 119.785 118.169 1.616 RESID 3 (Y): HA 4.239 4.239 4.910 -0.671 RESID 3 (Y): C 175.468 175.468 176.474 -1.006 RESID 3 (Y): CA 59.361 59.361 56.293 3.068 RESID 3 (Y): CB 38.536 38.536 37.141 1.395 RESID 3 (Y): H 7.911 7.911 6.914 0.997 RESID 4 (F): N 117.223 117.223 119.134 -1.911 RESID 4 (F): HA 4.440 4.440 4.116 0.324 RESID 4 (F): C 174.872 174.872 176.061 -1.189 RESID 4 (F): CA 58.593 58.593 59.916 -1.323 RESID 4 (F): CB 39.220 39.220 37.562 1.658 RESID 4 (F): H 7.634 7.634 8.185 -0.551 RESID 5 (Y): N 118.715 118.715 119.234 -0.519 RESID 5 (Y): HA 4.539 4.539 3.629 0.910 RESID 5 (Y): C 176.539 176.539 177.447 -0.908 RESID 5 (Y): CA 58.768 58.768 61.134 -2.366 RESID 5 (Y): CB 38.267 38.267 38.325 -0.058 RESID 5 (Y): H 7.877 7.877 7.424 0.453 RESID 6 (V): N 118.275 118.275 117.725 0.550 RESID 6 (V): HA 3.934 3.934 3.705 0.229 RESID 6 (V): C 176.487 176.487 177.960 -1.473 RESID 6 (V): CA 64.462 64.462 64.437 0.025 RESID 6 (V): CB 31.983 31.983 30.509 1.474 RESID 6 (V): H 7.930 7.930 8.381 -0.451 RESID 7 (T): N 111.175 111.175 116.730 -5.555 RESID 7 (T): HA 4.212 4.212 4.203 0.009 RESID 7 (T): C 175.536 175.536 176.059 -0.523 RESID 7 (T): CA 64.289 64.289 66.265 -1.976 RESID 7 (T): CB 68.479 68.479 68.625 -0.146 RESID 7 (T): H 7.814 7.814 8.351 -0.537 RESID 8 (D): N 121.151 121.151 120.280 0.871 RESID 8 (D): HA 4.446 4.446 4.377 0.069 RESID 8 (D): CA 56.017 56.017 56.679 -0.662 RESID 8 (D): CB 40.695 40.695 40.306 0.389 RESID 8 (D): H 8.006 8.006 7.760 0.246 RESID 9 (Y): N 117.806 117.806 118.168 -0.362 RESID 9 (Y): HA 4.341 4.341 4.311 0.030 RESID 9 (Y): C 176.025 176.025 177.215 -1.190 RESID 9 (Y): CA 59.525 59.525 60.570 -1.045 RESID 9 (Y): CB 39.333 39.333 39.247 0.086 RESID 9 (Y): H 7.726 7.726 7.238 0.488 RESID 10 (L): N 116.985 116.985 120.539 -3.554 RESID 10 (L): HA 4.277 4.277 4.386 -0.109 RESID 10 (L): C 175.391 175.391 175.225 0.166 RESID 10 (L): CA 54.693 54.693 54.695 -0.002 RESID 10 (L): CB 43.009 43.009 41.177 1.832 RESID 10 (L): H 7.514 7.514 7.387 0.127 RESID 11 (D): N 120.049 120.049 121.297 -1.248 RESID 11 (D): HA 4.516 4.516 4.821 -0.305 RESID 11 (D): CA 53.877 53.877 53.214 0.663 RESID 11 (D): CB 40.610 40.610 43.448 -2.838 RESID 11 (D): H 7.978 7.978 7.538 0.440 RESID 12 (V): N 118.837 118.837 121.359 -2.522 RESID 12 (V): CA 59.819 59.819 58.868 0.951 RESID 12 (V): H 7.780 7.780 8.012 -0.232 RESID 13 (P): HA 4.080 4.080 4.637 -0.557 RESID 13 (P): CA 63.373 63.373 62.608 0.765 RESID 13 (P): CB 31.965 31.965 32.667 -0.702 RESID 14 (S): N 117.102 117.102 118.849 -1.747 RESID 14 (S): HA 4.080 4.080 4.037 0.043 RESID 14 (S): CA 61.149 61.149 60.603 0.546 RESID 14 (S): H 8.631 8.631 8.588 0.043 RESID 15 (N): N 118.240 118.240 120.860 -2.620 RESID 15 (N): HA 4.504 4.504 4.487 0.017 RESID 15 (N): C 176.447 176.447 176.893 -0.446 RESID 15 (N): CA 55.409 55.409 55.680 -0.271 RESID 15 (N): CB 37.458 37.458 38.332 -0.874 RESID 15 (N): H 8.500 8.500 8.307 0.193 RESID 16 (I): N 118.674 118.674 118.749 -0.075 RESID 16 (I): HA 3.985 3.985 3.878 0.107 RESID 16 (I): C 176.784 176.784 176.837 -0.053 RESID 16 (I): CA 62.338 62.338 63.554 -1.216 RESID 16 (I): CB 37.645 37.645 37.713 -0.068 RESID 16 (I): H 7.499 7.499 8.203 -0.704 RESID 17 (A): N 123.146 123.146 122.757 0.389 RESID 17 (A): HA 3.906 3.906 4.114 -0.208 RESID 17 (A): C 178.295 178.295 179.138 -0.843 RESID 17 (A): CA 55.267 55.267 54.941 0.326 RESID 17 (A): CB 18.538 18.538 18.371 0.167 RESID 17 (A): H 8.154 8.154 8.203 -0.049 RESID 18 (K): N 113.996 113.996 119.038 -5.042 RESID 18 (K): HA 3.949 3.949 4.215 -0.266 RESID 18 (K): C 177.195 177.195 178.174 -0.979 RESID 18 (K): CA 59.407 59.407 58.602 0.805 RESID 18 (K): CB 32.787 32.787 32.937 -0.150 RESID 18 (K): H 7.867 7.867 7.521 0.346 RESID 19 (I): N 115.051 115.051 118.702 -3.651 RESID 19 (I): HA 4.050 4.050 3.871 0.179 RESID 19 (I): C 175.727 175.727 177.392 -1.665 RESID 19 (I): CA 62.912 62.912 64.231 -1.319 RESID 19 (I): CB 38.712 38.712 38.447 0.265 RESID 19 (I): H 7.395 7.395 7.667 -0.272 RESID 20 (I): N 113.857 113.857 119.750 -5.893 RESID 20 (I): CA 62.423 62.423 62.891 -0.468 RESID 20 (I): CB 38.872 38.872 39.239 -0.366 RESID 20 (I): H 7.468 7.468 7.431 0.037 RESID 21 (I): HA 3.863 3.863 4.130 -0.267 RESID 21 (I): C 176.210 176.210 177.291 -1.081 RESID 21 (I): CA 64.096 64.096 61.880 2.216 RESID 22 (G): N 106.975 106.975 109.520 -2.545 RESID 22 (G): CA 48.239 48.239 48.488 -0.249 RESID 22 (G): H 8.473 8.473 8.020 0.453 RESID 23 (P): C 177.086 177.086 178.303 -1.217 RESID 23 (P): CA 65.877 65.877 65.455 0.422 RESID 23 (P): CB 32.062 32.062 31.405 0.657 RESID 24 (L): N 115.805 115.805 118.474 -2.669 RESID 24 (L): HA 4.087 4.087 4.219 -0.132 RESID 24 (L): C 178.191 178.191 178.768 -0.577 RESID 24 (L): CA 58.482 58.482 57.831 0.651 RESID 24 (L): CB 41.967 41.967 41.974 -0.007 RESID 24 (L): H 7.855 7.855 7.837 0.018 RESID 25 (I): N 118.715 118.715 120.608 -1.893 RESID 25 (I): HA 3.723 3.723 3.590 0.133 RESID 25 (I): C 177.615 177.615 177.898 -0.283 RESID 25 (I): CA 65.390 65.390 65.487 -0.097 RESID 25 (I): CB 37.068 37.068 37.710 -0.642 RESID 25 (I): H 8.373 8.373 8.480 -0.107 RESID 26 (F): N 118.782 118.782 120.363 -1.581 RESID 26 (F): HA 3.982 3.982 4.250 -0.268 RESID 26 (F): CA 62.503 62.503 62.436 0.067 RESID 26 (F): CB 39.069 39.069 39.137 -0.068 RESID 26 (F): H 8.191 8.191 7.893 0.298 RESID 27 (V): N 118.263 118.263 120.076 -1.813 RESID 27 (V): HA 3.462 3.462 3.633 -0.171 RESID 27 (V): C 178.431 178.431 177.781 0.650 RESID 27 (V): CA 67.240 67.240 66.904 0.336 RESID 27 (V): CB 31.106 31.106 31.756 -0.650 RESID 27 (V): H 8.530 8.530 8.132 0.398 RESID 28 (F): N 122.020 122.020 120.508 1.512 RESID 28 (F): HA 4.165 4.165 4.229 -0.064 RESID 28 (F): C 176.323 176.323 177.466 -1.143 RESID 28 (F): CA 61.738 61.738 62.565 -0.827 RESID 28 (F): CB 39.182 39.182 39.308 -0.126 RESID 28 (F): H 8.572 8.572 8.291 0.281 RESID 29 (L): N 118.508 118.508 119.941 -1.433 RESID 29 (L): HA 3.712 3.712 3.886 -0.174 RESID 29 (L): C 178.103 178.103 178.555 -0.452 RESID 29 (L): CA 58.171 58.171 57.993 0.178 RESID 29 (L): CB 41.995 41.995 41.859 0.136 RESID 29 (L): H 8.631 8.631 8.659 -0.028 RESID 30 (F): N 117.713 117.713 119.316 -1.603 RESID 30 (F): HA 3.859 3.859 3.900 -0.041 RESID 30 (F): CA 61.654 61.654 61.799 -0.145 RESID 30 (F): CB 38.855 38.855 38.674 0.181 RESID 30 (F): H 8.701 8.701 8.280 0.421 RESID 31 (S): N 115.131 115.131 115.262 -0.131 RESID 31 (S): HA 3.933 3.933 4.142 -0.209 RESID 31 (S): C 175.646 175.646 176.916 -1.270 RESID 31 (S): CA 63.631 63.631 61.446 2.185 RESID 31 (S): CB 62.767 62.767 62.584 0.183 RESID 31 (S): H 8.137 8.137 8.029 0.108 RESID 32 (V): N 120.892 120.892 122.090 -1.198 RESID 32 (V): HA 3.461 3.461 3.601 -0.140 RESID 32 (V): C 178.552 178.552 177.784 0.768 RESID 32 (V): CA 66.397 66.397 66.452 -0.055 RESID 32 (V): CB 31.352 31.352 31.320 0.032 RESID 32 (V): H 7.820 7.820 7.952 -0.132 RESID 33 (V): N 121.892 121.892 120.948 0.944 RESID 33 (V): HA 3.403 3.403 3.567 -0.164 RESID 33 (V): C 177.129 177.129 178.039 -0.910 RESID 33 (V): CA 67.702 67.702 67.028 0.674 RESID 33 (V): CB 31.405 31.405 31.374 0.031 RESID 33 (V): H 8.061 8.061 7.975 0.086 RESID 34 (I): N 117.742 117.742 118.777 -1.035 RESID 34 (I): HA 3.566 3.566 3.675 -0.109 RESID 34 (I): C 178.041 178.041 177.646 0.395 RESID 34 (I): CA 64.340 64.340 63.603 0.737 RESID 34 (I): CB 36.429 36.429 37.302 -0.873 RESID 34 (I): H 8.285 8.285 7.689 0.596 RESID 35 (G): N 107.221 107.221 108.860 -1.639 RESID 35 (G): C 174.842 174.842 176.138 -1.296 RESID 35 (G): CA 47.696 47.696 47.044 0.652 RESID 35 (G): H 8.676 8.676 7.662 1.014 RESID 36 (S): N 117.895 117.895 117.022 0.873 RESID 36 (S): HA 4.080 4.080 4.255 -0.175 RESID 36 (S): C 175.749 175.749 176.580 -0.831 RESID 36 (S): CA 63.895 63.895 60.715 3.180 RESID 36 (S): CB 63.038 63.038 62.868 0.170 RESID 36 (S): H 8.185 8.185 7.985 0.200 RESID 37 (I): N 122.412 122.412 121.335 1.077 RESID 37 (I): HA 3.650 3.650 3.596 0.054 RESID 37 (I): C 177.436 177.436 177.555 -0.119 RESID 37 (I): CA 66.079 66.079 64.269 1.810 RESID 37 (I): CB 37.947 37.947 38.086 -0.139 RESID 37 (I): H 7.971 7.971 7.583 0.388 RESID 38 (Y): N 119.517 119.517 120.236 -0.719 RESID 38 (Y): HA 4.167 4.167 4.092 0.075 RESID 38 (Y): C 176.818 176.818 177.585 -0.767 RESID 38 (Y): CA 62.452 62.452 62.038 0.414 RESID 38 (Y): CB 38.266 38.266 37.931 0.335 RESID 38 (Y): H 8.450 8.450 7.902 0.548 RESID 39 (L): N 117.459 117.459 119.073 -1.614 RESID 39 (L): HA 3.697 3.697 3.938 -0.241 RESID 39 (L): C 178.873 178.873 178.627 0.246 RESID 39 (L): CA 57.930 57.930 58.509 -0.579 RESID 39 (L): CB 42.161 42.161 41.727 0.434 RESID 39 (L): H 8.369 8.369 7.623 0.746 RESID 40 (F): N 118.068 118.068 116.062 2.006 RESID 40 (F): C 177.002 177.002 178.553 -1.551 RESID 40 (F): CA 61.209 61.209 60.084 1.125 RESID 40 (F): CB 35.567 35.567 38.361 -2.794 RESID 40 (F): H 8.317 8.317 7.940 0.377 RESID 41 (L): N 117.738 117.738 119.675 -1.937 RESID 41 (L): HA 3.981 3.981 4.187 -0.206 RESID 41 (L): C 177.917 177.917 178.376 -0.459 RESID 41 (L): CA 56.741 56.741 55.679 1.062 RESID 41 (L): CB 42.355 42.355 41.538 0.817 RESID 41 (L): H 8.309 8.309 7.213 1.096 RESID 42 (R): N 118.199 118.199 118.926 -0.727 RESID 42 (R): HA 4.011 4.011 3.898 0.113 RESID 42 (R): CA 57.096 57.096 57.965 -0.869 RESID 42 (R): CB 29.875 29.875 29.844 0.031 RESID 42 (R): H 7.957 7.957 7.965 -0.008 RESID 43 (K): N 119.027 119.027 117.380 1.647 RESID 43 (K): HA 4.174 4.174 4.243 -0.069 RESID 43 (K): C 176.558 176.558 176.570 -0.012 RESID 43 (K): CA 56.430 56.430 55.762 0.668 RESID 43 (K): CB 32.576 32.576 32.520 0.056 RESID 43 (K): H 7.799 7.799 7.407 0.392 RESID 44 (R): N 120.558 120.558 121.476 -0.918 RESID 44 (R): HA 4.172 4.172 4.124 0.048 RESID 44 (R): C 175.813 175.813 175.547 0.266 RESID 44 (R): CA 56.216 56.216 57.080 -0.864 RESID 44 (R): CB 30.658 30.658 30.261 0.397 RESID 44 (R): H 7.727 7.727 7.623 0.104 RESID 45 (Q): N 122.179 122.179 123.800 -1.621 RESID 45 (Q): C 173.795 173.795 174.525 -0.730 RESID 45 (Q): CA 53.615 53.615 52.877 0.738 RESID 45 (Q): CB 29.002 29.002 29.873 -0.871 RESID 45 (Q): H 8.141 8.141 8.262 -0.121 RESID 46 (P): HA 4.382 4.382 4.456 -0.074 RESID 46 (P): C 176.477 176.477 176.334 0.143 RESID 46 (P): CA 63.247 63.247 62.868 0.379 RESID 46 (P): CB 32.072 32.072 30.160 1.912 RESID 47 (D): N 120.424 120.424 123.687 -3.263 RESID 47 (D): HA 4.586 4.586 4.487 0.099 RESID 47 (D): C 176.316 176.316 176.743 -0.427 RESID 47 (D): CA 54.356 54.356 53.376 0.980 RESID 47 (D): CB 41.547 41.547 39.759 1.788 RESID 47 (D): H 8.333 8.333 8.288 0.045 RESID 48 (G): N 108.892 108.892 108.891 0.001 RESID 48 (G): C 171.778 171.778 173.336 -1.558 RESID 48 (G): CA 44.630 44.630 44.255 0.375 RESID 48 (G): H 8.063 8.063 7.959 0.104 RESID 49 (P): HA 4.371 4.371 4.234 0.137 RESID 49 (P): C 177.077 177.077 176.382 0.695 RESID 49 (P): CA 63.235 63.235 64.008 -0.773 RESID 49 (P): CB 32.148 32.148 31.678 0.470 RESID 50 (L): N 121.757 121.757 125.510 -3.753 RESID 50 (L): HA 4.245 4.245 4.471 -0.226 RESID 50 (L): C 177.320 177.320 176.913 0.407 RESID 50 (L): CA 55.264 55.264 54.470 0.794 RESID 50 (L): CB 42.248 42.248 41.758 0.491 RESID 50 (L): H 8.263 8.263 8.278 -0.015 RESID 51 (E): N 121.007 121.007 118.221 2.786 RESID 51 (E): CA 56.531 56.531 56.690 -0.159 RESID 51 (E): CB 30.370 30.370 30.301 0.069 RESID 51 (E): H 8.166 8.166 7.943 0.223 N HA C CA CB H RESID 3 (Y): 1.616 -0.671 -1.006 3.068 1.395 0.997 RESID 4 (F): -1.911 0.324 -1.189 -1.323 1.658 -0.551 RESID 5 (Y): -0.519 0.910 -0.908 -2.366 -0.058 0.453 RESID 6 (V): 0.550 0.229 -1.473 0.025 1.474 -0.451 RESID 7 (T): -5.555 0.009 -0.523 -1.976 -0.146 -0.537 RESID 8 (D): 0.871 0.069 ----- -0.662 0.389 0.246 RESID 9 (Y): -0.362 0.030 -1.190 -1.045 0.086 0.488 RESID 10 (L): -3.554 -0.109 0.166 -0.002 1.832 0.127 RESID 11 (D): -1.248 -0.305 ----- 0.663 -2.838 0.440 RESID 12 (V): -2.522 ----- ----- 0.951 ----- -0.232 RESID 13 (P): ----- -0.557 ----- 0.765 -0.702 ----- RESID 14 (S): -1.747 0.043 ----- 0.546 ----- 0.043 RESID 15 (N): -2.620 0.017 -0.446 -0.271 -0.874 0.193 RESID 16 (I): -0.075 0.107 -0.053 -1.216 -0.068 -0.704 RESID 17 (A): 0.389 -0.208 -0.843 0.326 0.167 -0.049 RESID 18 (K): -5.042 -0.266 -0.979 0.805 -0.150 0.346 RESID 19 (I): -3.651 0.179 -1.665 -1.319 0.265 -0.272 RESID 20 (I): -5.893 ----- ----- -0.468 -0.366 0.037 RESID 21 (I): ----- -0.267 -1.081 2.216 ----- ----- RESID 22 (G): -2.545 ----- ----- -0.249 ----- 0.453 RESID 23 (P): ----- ----- -1.217 0.422 0.657 ----- RESID 24 (L): -2.669 -0.132 -0.577 0.651 -0.007 0.018 RESID 25 (I): -1.893 0.133 -0.283 -0.097 -0.642 -0.107 RESID 26 (F): -1.581 -0.268 ----- 0.067 -0.068 0.298 RESID 27 (V): -1.813 -0.171 0.650 0.336 -0.650 0.398 RESID 28 (F): 1.512 -0.064 -1.143 -0.827 -0.126 0.281 RESID 29 (L): -1.433 -0.174 -0.452 0.178 0.136 -0.028 RESID 30 (F): -1.603 -0.041 ----- -0.145 0.181 0.421 RESID 31 (S): -0.131 -0.209 -1.270 2.185 0.183 0.108 RESID 32 (V): -1.198 -0.140 0.768 -0.055 0.032 -0.132 RESID 33 (V): 0.944 -0.164 -0.910 0.674 0.031 0.086 RESID 34 (I): -1.035 -0.109 0.395 0.737 -0.873 0.596 RESID 35 (G): -1.639 ----- -1.296 0.652 ----- 1.014 RESID 36 (S): 0.873 -0.175 -0.831 3.180 0.170 0.200 RESID 37 (I): 1.077 0.054 -0.119 1.810 -0.139 0.388 RESID 38 (Y): -0.719 0.075 -0.767 0.414 0.335 0.548 RESID 39 (L): -1.614 -0.241 0.246 -0.579 0.434 0.746 RESID 40 (F): 2.006 ----- -1.551 1.125 -2.794 0.377 RESID 41 (L): -1.937 -0.206 -0.459 1.062 0.817 1.096 RESID 42 (R): -0.727 0.113 ----- -0.869 0.031 -0.008 RESID 43 (K): 1.647 -0.069 -0.012 0.668 0.056 0.392 RESID 44 (R): -0.918 0.048 0.266 -0.864 0.397 0.104 RESID 45 (Q): -1.621 ----- -0.730 0.738 -0.871 -0.121 RESID 46 (P): ----- -0.074 0.143 0.379 1.912 ----- RESID 47 (D): -3.263 0.099 -0.427 0.980 1.788 0.045 RESID 48 (G): 0.001 ----- -1.558 0.375 ----- 0.104 RESID 49 (P): ----- 0.137 0.695 -0.773 0.470 ----- RESID 50 (L): -3.753 -0.226 0.407 0.794 0.491 -0.015 RESID 51 (E): 2.786 ----- ----- -0.159 0.069 0.223 DATA CS_STAT_INFO N RMS: 2.268 ppm Count: 45 Average Difference: 1.186 +/- 1.955 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 42 Average Difference: 0.061 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 0.872 ppm Count: 39 Average Difference: 0.553 +/- 0.682 ppm DATA CS_STAT_INFO CA RMS: 1.119 ppm Count: 50 Average Difference: -0.234 +/- 1.106 ppm DATA CS_STAT_INFO CB RMS: 0.944 ppm Count: 44 Average Difference: -0.093 +/- 0.950 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 45 Average Difference: -0.190 +/- 0.390 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.734 113.734 118.868 -5.134 RESID 2 (T): HA 4.076 4.076 4.317 -0.241 RESID 2 (T): C 174.729 174.729 175.673 -0.944 RESID 2 (T): CA 63.234 63.234 64.051 -0.817 RESID 2 (T): CB 69.247 69.247 68.957 0.290 RESID 2 (T): H 8.100 8.100 8.031 0.069 RESID 3 (Y): N 119.785 119.785 119.708 0.077 RESID 3 (Y): HA 4.239 4.239 4.217 0.022 RESID 3 (Y): C 175.468 175.468 177.293 -1.825 RESID 3 (Y): CA 59.361 59.361 59.208 0.153 RESID 3 (Y): CB 38.536 38.536 36.908 1.628 RESID 3 (Y): H 7.911 7.911 7.784 0.127 RESID 4 (F): N 117.223 117.223 119.964 -2.741 RESID 4 (F): HA 4.440 4.440 3.981 0.459 RESID 4 (F): C 174.872 174.872 177.117 -2.245 RESID 4 (F): CA 58.593 58.593 61.262 -2.669 RESID 4 (F): CB 39.220 39.220 38.774 0.446 RESID 4 (F): H 7.634 7.634 7.750 -0.116 RESID 5 (Y): N 118.715 118.715 118.201 0.514 RESID 5 (Y): HA 4.539 4.539 4.143 0.396 RESID 5 (Y): C 176.539 176.539 177.751 -1.212 RESID 5 (Y): CA 58.768 58.768 61.289 -2.521 RESID 5 (Y): CB 38.267 38.267 39.163 -0.896 RESID 5 (Y): H 7.877 7.877 8.687 -0.810 RESID 6 (V): N 118.275 118.275 114.997 3.278 RESID 6 (V): HA 3.934 3.934 3.890 0.044 RESID 6 (V): C 176.487 176.487 176.881 -0.394 RESID 6 (V): CA 64.462 64.462 65.162 -0.700 RESID 6 (V): CB 31.983 31.983 31.483 0.500 RESID 6 (V): H 7.930 7.930 8.129 -0.199 RESID 7 (T): N 111.175 111.175 117.366 -6.191 RESID 7 (T): HA 4.212 4.212 4.403 -0.191 RESID 7 (T): C 175.536 175.536 176.179 -0.643 RESID 7 (T): CA 64.289 64.289 65.632 -1.343 RESID 7 (T): CB 68.479 68.479 69.061 -0.582 RESID 7 (T): H 7.814 7.814 8.411 -0.597 RESID 8 (D): N 121.151 121.151 122.976 -1.825 RESID 8 (D): HA 4.446 4.446 4.277 0.169 RESID 8 (D): CA 56.017 56.017 57.102 -1.085 RESID 8 (D): CB 40.695 40.695 40.052 0.643 RESID 8 (D): H 8.006 8.006 7.875 0.131 RESID 9 (Y): N 117.806 117.806 119.836 -2.030 RESID 9 (Y): HA 4.341 4.341 4.377 -0.036 RESID 9 (Y): C 176.025 176.025 175.771 0.254 RESID 9 (Y): CA 59.525 59.525 60.156 -0.631 RESID 9 (Y): CB 39.333 39.333 38.910 0.423 RESID 9 (Y): H 7.726 7.726 7.669 0.057 RESID 10 (L): N 116.985 116.985 119.471 -2.486 RESID 10 (L): HA 4.277 4.277 4.476 -0.199 RESID 10 (L): C 175.391 175.391 175.044 0.347 RESID 10 (L): CA 54.693 54.693 54.365 0.328 RESID 10 (L): CB 43.009 43.009 43.786 -0.777 RESID 10 (L): H 7.514 7.514 7.839 -0.325 RESID 11 (D): N 120.049 120.049 121.079 -1.030 RESID 11 (D): HA 4.516 4.516 4.813 -0.297 RESID 11 (D): CA 53.877 53.877 53.453 0.424 RESID 11 (D): CB 40.610 40.610 43.440 -2.830 RESID 11 (D): H 7.978 7.978 7.358 0.620 RESID 12 (V): N 118.837 118.837 120.183 -1.346 RESID 12 (V): CA 59.819 59.819 58.955 0.865 RESID 12 (V): H 7.780 7.780 8.093 -0.313 RESID 13 (P): HA 4.080 4.080 4.656 -0.576 RESID 13 (P): CA 63.373 63.373 62.448 0.925 RESID 13 (P): CB 31.965 31.965 32.997 -1.032 RESID 14 (S): N 117.102 117.102 118.861 -1.759 RESID 14 (S): HA 4.080 4.080 4.146 -0.066 RESID 14 (S): CA 61.149 61.149 60.675 0.474 RESID 14 (S): H 8.631 8.631 8.915 -0.284 RESID 15 (N): N 118.240 118.240 120.602 -2.362 RESID 15 (N): HA 4.504 4.504 4.479 0.025 RESID 15 (N): C 176.447 176.447 177.266 -0.819 RESID 15 (N): CA 55.409 55.409 55.790 -0.381 RESID 15 (N): CB 37.458 37.458 38.151 -0.693 RESID 15 (N): H 8.500 8.500 8.379 0.121 RESID 16 (I): N 118.674 118.674 119.169 -0.495 RESID 16 (I): HA 3.985 3.985 3.914 0.071 RESID 16 (I): C 176.784 176.784 176.900 -0.116 RESID 16 (I): CA 62.338 62.338 62.727 -0.389 RESID 16 (I): CB 37.645 37.645 37.652 -0.007 RESID 16 (I): H 7.499 7.499 7.966 -0.467 RESID 17 (A): N 123.146 123.146 122.494 0.652 RESID 17 (A): HA 3.906 3.906 4.104 -0.198 RESID 17 (A): C 178.295 178.295 179.165 -0.870 RESID 17 (A): CA 55.267 55.267 54.974 0.293 RESID 17 (A): CB 18.538 18.538 18.468 0.070 RESID 17 (A): H 8.154 8.154 8.089 0.065 RESID 18 (K): N 113.996 113.996 118.990 -4.994 RESID 18 (K): HA 3.949 3.949 4.231 -0.282 RESID 18 (K): C 177.195 177.195 178.737 -1.542 RESID 18 (K): CA 59.407 59.407 58.572 0.835 RESID 18 (K): CB 32.787 32.787 32.956 -0.170 RESID 18 (K): H 7.867 7.867 7.481 0.386 RESID 19 (I): N 115.051 115.051 120.208 -5.157 RESID 19 (I): HA 4.050 4.050 3.863 0.187 RESID 19 (I): C 175.727 175.727 177.259 -1.532 RESID 19 (I): CA 62.912 62.912 64.420 -1.508 RESID 19 (I): CB 38.712 38.712 38.417 0.295 RESID 19 (I): H 7.395 7.395 8.015 -0.620 RESID 20 (I): N 113.857 113.857 119.299 -5.442 RESID 20 (I): CA 62.423 62.423 62.654 -0.231 RESID 20 (I): CB 38.872 38.872 38.885 -0.013 RESID 20 (I): H 7.468 7.468 7.389 0.079 RESID 21 (I): HA 3.863 3.863 4.042 -0.179 RESID 21 (I): C 176.210 176.210 177.587 -1.377 RESID 21 (I): CA 64.096 64.096 63.953 0.143 RESID 22 (G): N 106.975 106.975 108.932 -1.957 RESID 22 (G): CA 48.239 48.239 48.663 -0.425 RESID 22 (G): H 8.473 8.473 8.386 0.087 RESID 23 (P): C 177.086 177.086 178.060 -0.974 RESID 23 (P): CA 65.877 65.877 65.400 0.477 RESID 23 (P): CB 32.062 32.062 31.443 0.619 RESID 24 (L): N 115.805 115.805 118.623 -2.818 RESID 24 (L): HA 4.087 4.087 4.273 -0.186 RESID 24 (L): C 178.191 178.191 178.355 -0.164 RESID 24 (L): CA 58.482 58.482 57.415 1.067 RESID 24 (L): CB 41.967 41.967 42.278 -0.311 RESID 24 (L): H 7.855 7.855 7.623 0.232 RESID 25 (I): N 118.715 118.715 120.849 -2.134 RESID 25 (I): HA 3.723 3.723 3.624 0.099 RESID 25 (I): C 177.615 177.615 177.809 -0.194 RESID 25 (I): CA 65.390 65.390 65.560 -0.170 RESID 25 (I): CB 37.068 37.068 37.806 -0.738 RESID 25 (I): H 8.373 8.373 8.569 -0.196 RESID 26 (F): N 118.782 118.782 120.275 -1.493 RESID 26 (F): HA 3.982 3.982 4.196 -0.214 RESID 26 (F): CA 62.503 62.503 62.118 0.385 RESID 26 (F): CB 39.069 39.069 38.768 0.301 RESID 26 (F): H 8.191 8.191 7.924 0.267 RESID 27 (V): N 118.263 118.263 119.907 -1.644 RESID 27 (V): HA 3.462 3.462 3.299 0.163 RESID 27 (V): C 178.431 178.431 177.449 0.982 RESID 27 (V): CA 67.240 67.240 66.344 0.896 RESID 27 (V): CB 31.106 31.106 31.445 -0.339 RESID 27 (V): H 8.530 8.530 7.779 0.751 RESID 28 (F): N 122.020 122.020 120.810 1.210 RESID 28 (F): HA 4.165 4.165 4.187 -0.022 RESID 28 (F): C 176.323 176.323 177.315 -0.992 RESID 28 (F): CA 61.738 61.738 62.383 -0.645 RESID 28 (F): CB 39.182 39.182 39.337 -0.155 RESID 28 (F): H 8.572 8.572 8.434 0.138 RESID 29 (L): N 118.508 118.508 119.957 -1.449 RESID 29 (L): HA 3.712 3.712 4.072 -0.360 RESID 29 (L): C 178.103 178.103 178.563 -0.460 RESID 29 (L): CA 58.171 58.171 58.062 0.109 RESID 29 (L): CB 41.995 41.995 41.926 0.069 RESID 29 (L): H 8.631 8.631 8.266 0.365 RESID 30 (F): N 117.713 117.713 118.782 -1.069 RESID 30 (F): HA 3.859 3.859 4.183 -0.324 RESID 30 (F): CA 61.654 61.654 60.293 1.361 RESID 30 (F): CB 38.855 38.855 38.147 0.708 RESID 30 (F): H 8.701 8.701 8.014 0.687 RESID 31 (S): N 115.131 115.131 115.803 -0.672 RESID 31 (S): HA 3.933 3.933 4.129 -0.196 RESID 31 (S): C 175.646 175.646 176.943 -1.297 RESID 31 (S): CA 63.631 63.631 61.661 1.970 RESID 31 (S): CB 62.767 62.767 62.580 0.188 RESID 31 (S): H 8.137 8.137 8.323 -0.186 RESID 32 (V): N 120.892 120.892 121.414 -0.522 RESID 32 (V): HA 3.461 3.461 3.544 -0.083 RESID 32 (V): C 178.552 178.552 177.401 1.151 RESID 32 (V): CA 66.397 66.397 66.115 0.282 RESID 32 (V): CB 31.352 31.352 31.718 -0.366 RESID 32 (V): H 7.820 7.820 7.528 0.292 RESID 33 (V): N 121.892 121.892 119.673 2.219 RESID 33 (V): HA 3.403 3.403 3.605 -0.202 RESID 33 (V): C 177.129 177.129 178.364 -1.235 RESID 33 (V): CA 67.702 67.702 66.909 0.793 RESID 33 (V): CB 31.405 31.405 31.505 -0.100 RESID 33 (V): H 8.061 8.061 7.524 0.537 RESID 34 (I): N 117.742 117.742 115.099 2.643 RESID 34 (I): HA 3.566 3.566 3.877 -0.311 RESID 34 (I): C 178.041 178.041 177.901 0.140 RESID 34 (I): CA 64.340 64.340 64.151 0.189 RESID 34 (I): CB 36.429 36.429 36.697 -0.268 RESID 34 (I): H 8.285 8.285 7.857 0.428 RESID 35 (G): N 107.221 107.221 109.973 -2.752 RESID 35 (G): C 174.842 174.842 176.043 -1.201 RESID 35 (G): CA 47.696 47.696 47.275 0.421 RESID 35 (G): H 8.676 8.676 7.830 0.846 RESID 36 (S): N 117.895 117.895 117.906 -0.011 RESID 36 (S): HA 4.080 4.080 4.255 -0.175 RESID 36 (S): C 175.749 175.749 176.789 -1.040 RESID 36 (S): CA 63.895 63.895 61.375 2.520 RESID 36 (S): CB 63.038 63.038 62.713 0.325 RESID 36 (S): H 8.185 8.185 8.057 0.128 RESID 37 (I): N 122.412 122.412 122.420 -0.008 RESID 37 (I): HA 3.650 3.650 3.864 -0.214 RESID 37 (I): C 177.436 177.436 177.080 0.356 RESID 37 (I): CA 66.079 66.079 64.558 1.521 RESID 37 (I): CB 37.947 37.947 38.048 -0.101 RESID 37 (I): H 7.971 7.971 7.674 0.297 RESID 38 (Y): N 119.517 119.517 121.358 -1.841 RESID 38 (Y): HA 4.167 4.167 4.035 0.132 RESID 38 (Y): C 176.818 176.818 177.467 -0.649 RESID 38 (Y): CA 62.452 62.452 62.116 0.336 RESID 38 (Y): CB 38.266 38.266 38.312 -0.046 RESID 38 (Y): H 8.450 8.450 7.812 0.638 RESID 39 (L): N 117.459 117.459 117.798 -0.339 RESID 39 (L): HA 3.697 3.697 3.813 -0.116 RESID 39 (L): C 178.873 178.873 178.490 0.383 RESID 39 (L): CA 57.930 57.930 58.402 -0.472 RESID 39 (L): CB 42.161 42.161 41.537 0.624 RESID 39 (L): H 8.369 8.369 7.796 0.573 RESID 40 (F): N 118.068 118.068 117.268 0.800 RESID 40 (F): C 177.002 177.002 178.098 -1.096 RESID 40 (F): CA 61.209 61.209 60.230 0.979 RESID 40 (F): CB 35.567 35.567 39.063 -3.496 RESID 40 (F): H 8.317 8.317 7.460 0.857 RESID 41 (L): N 117.738 117.738 121.265 -3.527 RESID 41 (L): HA 3.981 3.981 3.958 0.023 RESID 41 (L): C 177.917 177.917 177.522 0.395 RESID 41 (L): CA 56.741 56.741 56.909 -0.168 RESID 41 (L): CB 42.355 42.355 41.802 0.553 RESID 41 (L): H 8.309 8.309 7.915 0.394 RESID 42 (R): N 118.199 118.199 116.776 1.423 RESID 42 (R): HA 4.011 4.011 4.112 -0.101 RESID 42 (R): CA 57.096 57.096 56.588 0.508 RESID 42 (R): CB 29.875 29.875 30.216 -0.341 RESID 42 (R): H 7.957 7.957 7.516 0.441 RESID 43 (K): N 119.027 119.027 118.990 0.037 RESID 43 (K): HA 4.174 4.174 4.226 -0.052 RESID 43 (K): C 176.558 176.558 175.854 0.704 RESID 43 (K): CA 56.430 56.430 55.712 0.719 RESID 43 (K): CB 32.576 32.576 32.225 0.351 RESID 43 (K): H 7.799 7.799 8.035 -0.236 RESID 44 (R): N 120.558 120.558 120.343 0.215 RESID 44 (R): HA 4.172 4.172 4.120 0.052 RESID 44 (R): C 175.813 175.813 176.003 -0.190 RESID 44 (R): CA 56.216 56.216 57.648 -1.433 RESID 44 (R): CB 30.658 30.658 28.920 1.738 RESID 44 (R): H 7.727 7.727 8.126 -0.399 RESID 45 (Q): N 122.179 122.179 122.221 -0.042 RESID 45 (Q): C 173.795 173.795 174.281 -0.486 RESID 45 (Q): CA 53.615 53.615 55.147 -1.532 RESID 45 (Q): CB 29.002 29.002 29.317 -0.315 RESID 45 (Q): H 8.141 8.141 8.466 -0.325 RESID 46 (P): HA 4.382 4.382 4.436 -0.054 RESID 46 (P): C 176.477 176.477 177.631 -1.154 RESID 46 (P): CA 63.247 63.247 63.888 -0.641 RESID 46 (P): CB 32.072 32.072 31.429 0.643 RESID 47 (D): N 120.424 120.424 119.390 1.034 RESID 47 (D): HA 4.586 4.586 4.517 0.069 RESID 47 (D): C 176.316 176.316 177.007 -0.691 RESID 47 (D): CA 54.356 54.356 52.983 1.373 RESID 47 (D): CB 41.547 41.547 38.183 3.364 RESID 47 (D): H 8.333 8.333 8.425 -0.092 RESID 48 (G): N 108.892 108.892 109.022 -0.130 RESID 48 (G): C 171.778 171.778 173.610 -1.832 RESID 48 (G): CA 44.630 44.630 46.073 -1.443 RESID 48 (G): H 8.063 8.063 8.374 -0.311 RESID 49 (P): HA 4.371 4.371 4.264 0.107 RESID 49 (P): C 177.077 177.077 176.074 1.003 RESID 49 (P): CA 63.235 63.235 63.076 0.159 RESID 49 (P): CB 32.148 32.148 32.014 0.134 RESID 50 (L): N 121.757 121.757 122.619 -0.862 RESID 50 (L): HA 4.245 4.245 4.535 -0.290 RESID 50 (L): C 177.320 177.320 176.333 0.987 RESID 50 (L): CA 55.264 55.264 54.353 0.911 RESID 50 (L): CB 42.248 42.248 41.586 0.662 RESID 50 (L): H 8.263 8.263 8.354 -0.091 RESID 51 (E): N 121.007 121.007 121.004 0.003 RESID 51 (E): CA 56.531 56.531 57.754 -1.223 RESID 51 (E): CB 30.370 30.370 29.272 1.098 RESID 51 (E): H 8.166 8.166 8.693 -0.527 N HA C CA CB H RESID 3 (Y): 0.077 0.022 -1.825 0.153 1.628 0.127 RESID 4 (F): -2.741 0.459 -2.245 -2.669 0.446 -0.116 RESID 5 (Y): 0.514 0.396 -1.212 -2.521 -0.896 -0.810 RESID 6 (V): 3.278 0.044 -0.394 -0.700 0.500 -0.199 RESID 7 (T): -6.191 -0.191 -0.643 -1.343 -0.582 -0.597 RESID 8 (D): -1.825 0.169 ----- -1.085 0.643 0.131 RESID 9 (Y): -2.030 -0.036 0.254 -0.631 0.423 0.057 RESID 10 (L): -2.486 -0.199 0.347 0.328 -0.777 -0.325 RESID 11 (D): -1.030 -0.297 ----- 0.424 -2.830 0.620 RESID 12 (V): -1.346 ----- ----- 0.865 ----- -0.313 RESID 13 (P): ----- -0.576 ----- 0.925 -1.032 ----- RESID 14 (S): -1.759 -0.066 ----- 0.474 ----- -0.284 RESID 15 (N): -2.362 0.025 -0.819 -0.381 -0.693 0.121 RESID 16 (I): -0.495 0.071 -0.116 -0.389 -0.007 -0.467 RESID 17 (A): 0.652 -0.198 -0.870 0.293 0.070 0.065 RESID 18 (K): -4.994 -0.282 -1.542 0.835 -0.170 0.386 RESID 19 (I): -5.157 0.187 -1.532 -1.508 0.295 -0.620 RESID 20 (I): -5.442 ----- ----- -0.231 -0.013 0.079 RESID 21 (I): ----- -0.179 -1.377 0.143 ----- ----- RESID 22 (G): -1.957 ----- ----- -0.425 ----- 0.087 RESID 23 (P): ----- ----- -0.974 0.477 0.619 ----- RESID 24 (L): -2.818 -0.186 -0.164 1.067 -0.311 0.232 RESID 25 (I): -2.134 0.099 -0.194 -0.170 -0.738 -0.196 RESID 26 (F): -1.493 -0.214 ----- 0.385 0.301 0.267 RESID 27 (V): -1.644 0.163 0.982 0.896 -0.339 0.751 RESID 28 (F): 1.210 -0.022 -0.992 -0.645 -0.155 0.138 RESID 29 (L): -1.449 -0.360 -0.460 0.109 0.069 0.365 RESID 30 (F): -1.069 -0.324 ----- 1.361 0.708 0.687 RESID 31 (S): -0.672 -0.196 -1.297 1.970 0.188 -0.186 RESID 32 (V): -0.522 -0.083 1.151 0.282 -0.366 0.292 RESID 33 (V): 2.219 -0.202 -1.235 0.793 -0.100 0.537 RESID 34 (I): 2.643 -0.311 0.140 0.189 -0.268 0.428 RESID 35 (G): -2.752 ----- -1.201 0.421 ----- 0.846 RESID 36 (S): -0.011 -0.175 -1.040 2.520 0.325 0.128 RESID 37 (I): -0.008 -0.214 0.356 1.521 -0.101 0.297 RESID 38 (Y): -1.841 0.132 -0.649 0.336 -0.046 0.638 RESID 39 (L): -0.339 -0.116 0.383 -0.472 0.624 0.573 RESID 40 (F): 0.800 ----- -1.096 0.979 -3.496 0.857 RESID 41 (L): -3.527 0.023 0.395 -0.168 0.553 0.394 RESID 42 (R): 1.423 -0.101 ----- 0.508 -0.341 0.441 RESID 43 (K): 0.037 -0.052 0.704 0.719 0.351 -0.236 RESID 44 (R): 0.215 0.052 -0.190 -1.433 1.738 -0.399 RESID 45 (Q): -0.042 ----- -0.486 -1.532 -0.315 -0.325 RESID 46 (P): ----- -0.054 -1.154 -0.641 0.643 ----- RESID 47 (D): 1.034 0.069 -0.691 1.373 3.364 -0.092 RESID 48 (G): -0.130 ----- -1.832 -1.443 ----- -0.311 RESID 49 (P): ----- 0.107 1.003 0.159 0.134 ----- RESID 50 (L): -0.862 -0.290 0.987 0.911 0.662 -0.091 RESID 51 (E): 0.003 ----- ----- -1.223 1.098 -0.527 DATA CS_STAT_INFO N RMS: 2.389 ppm Count: 45 Average Difference: 1.159 +/- 2.113 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 42 Average Difference: 0.075 +/- 0.202 ppm DATA CS_STAT_INFO C RMS: 1.010 ppm Count: 39 Average Difference: 0.525 +/- 0.874 ppm DATA CS_STAT_INFO CA RMS: 1.050 ppm Count: 50 Average Difference: -0.020 +/- 1.060 ppm DATA CS_STAT_INFO CB RMS: 1.033 ppm Count: 44 Average Difference: -0.048 +/- 1.044 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 45 Average Difference: -0.078 +/- 0.415 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.734 113.734 114.030 -0.296 RESID 2 (T): HA 4.076 4.076 4.572 -0.496 RESID 2 (T): C 174.729 174.729 175.748 -1.019 RESID 2 (T): CA 63.234 63.234 63.639 -0.405 RESID 2 (T): CB 69.247 69.247 68.823 0.424 RESID 2 (T): H 8.100 8.100 8.513 -0.413 RESID 3 (Y): N 119.785 119.785 122.083 -2.298 RESID 3 (Y): HA 4.239 4.239 4.225 0.014 RESID 3 (Y): C 175.468 175.468 177.055 -1.587 RESID 3 (Y): CA 59.361 59.361 60.719 -1.358 RESID 3 (Y): CB 38.536 38.536 38.072 0.464 RESID 3 (Y): H 7.911 7.911 8.535 -0.624 RESID 4 (F): N 117.223 117.223 117.379 -0.156 RESID 4 (F): HA 4.440 4.440 4.242 0.198 RESID 4 (F): C 174.872 174.872 176.949 -2.077 RESID 4 (F): CA 58.593 58.593 61.472 -2.879 RESID 4 (F): CB 39.220 39.220 39.173 0.047 RESID 4 (F): H 7.634 7.634 8.122 -0.488 RESID 5 (Y): N 118.715 118.715 119.788 -1.073 RESID 5 (Y): HA 4.539 4.539 4.355 0.184 RESID 5 (Y): C 176.539 176.539 178.122 -1.583 RESID 5 (Y): CA 58.768 58.768 62.424 -3.656 RESID 5 (Y): CB 38.267 38.267 38.735 -0.468 RESID 5 (Y): H 7.877 7.877 8.118 -0.241 RESID 6 (V): N 118.275 118.275 118.242 0.033 RESID 6 (V): HA 3.934 3.934 3.694 0.240 RESID 6 (V): C 176.487 176.487 177.883 -1.396 RESID 6 (V): CA 64.462 64.462 66.667 -2.205 RESID 6 (V): CB 31.983 31.983 31.306 0.677 RESID 6 (V): H 7.930 7.930 8.634 -0.704 RESID 7 (T): N 111.175 111.175 115.716 -4.541 RESID 7 (T): HA 4.212 4.212 4.153 0.059 RESID 7 (T): C 175.536 175.536 176.505 -0.969 RESID 7 (T): CA 64.289 64.289 66.076 -1.787 RESID 7 (T): CB 68.479 68.479 68.313 0.166 RESID 7 (T): H 7.814 7.814 7.491 0.323 RESID 8 (D): N 121.151 121.151 122.081 -0.930 RESID 8 (D): HA 4.446 4.446 4.407 0.039 RESID 8 (D): CA 56.017 56.017 56.837 -0.821 RESID 8 (D): CB 40.695 40.695 39.779 0.916 RESID 8 (D): H 8.006 8.006 7.856 0.150 RESID 9 (Y): N 117.806 117.806 120.154 -2.348 RESID 9 (Y): HA 4.341 4.341 4.268 0.073 RESID 9 (Y): C 176.025 176.025 176.745 -0.720 RESID 9 (Y): CA 59.525 59.525 61.099 -1.574 RESID 9 (Y): CB 39.333 39.333 38.888 0.445 RESID 9 (Y): H 7.726 7.726 7.567 0.159 RESID 10 (L): N 116.985 116.985 117.894 -0.909 RESID 10 (L): HA 4.277 4.277 4.323 -0.046 RESID 10 (L): C 175.391 175.391 176.072 -0.681 RESID 10 (L): CA 54.693 54.693 55.186 -0.493 RESID 10 (L): CB 43.009 43.009 41.449 1.560 RESID 10 (L): H 7.514 7.514 7.448 0.066 RESID 11 (D): N 120.049 120.049 119.439 0.610 RESID 11 (D): HA 4.516 4.516 4.832 -0.316 RESID 11 (D): CA 53.877 53.877 53.330 0.547 RESID 11 (D): CB 40.610 40.610 43.925 -3.315 RESID 11 (D): H 7.978 7.978 7.349 0.629 RESID 12 (V): N 118.837 118.837 119.889 -1.052 RESID 12 (V): CA 59.819 59.819 60.957 -1.138 RESID 12 (V): H 7.780 7.780 8.155 -0.375 RESID 13 (P): HA 4.080 4.080 4.575 -0.495 RESID 13 (P): CA 63.373 63.373 62.646 0.727 RESID 13 (P): CB 31.965 31.965 32.507 -0.542 RESID 14 (S): N 117.102 117.102 119.803 -2.701 RESID 14 (S): HA 4.080 4.080 3.941 0.139 RESID 14 (S): CA 61.149 61.149 61.012 0.137 RESID 14 (S): H 8.631 8.631 8.793 -0.162 RESID 15 (N): N 118.240 118.240 119.896 -1.656 RESID 15 (N): HA 4.504 4.504 4.498 0.006 RESID 15 (N): C 176.447 176.447 177.292 -0.845 RESID 15 (N): CA 55.409 55.409 56.369 -0.960 RESID 15 (N): CB 37.458 37.458 38.152 -0.694 RESID 15 (N): H 8.500 8.500 8.168 0.332 RESID 16 (I): N 118.674 118.674 118.652 0.022 RESID 16 (I): HA 3.985 3.985 3.970 0.015 RESID 16 (I): C 176.784 176.784 177.310 -0.526 RESID 16 (I): CA 62.338 62.338 62.285 0.054 RESID 16 (I): CB 37.645 37.645 36.406 1.239 RESID 16 (I): H 7.499 7.499 8.708 -1.209 RESID 17 (A): N 123.146 123.146 122.596 0.550 RESID 17 (A): HA 3.906 3.906 4.118 -0.212 RESID 17 (A): C 178.295 178.295 179.445 -1.150 RESID 17 (A): CA 55.267 55.267 55.019 0.248 RESID 17 (A): CB 18.538 18.538 18.458 0.080 RESID 17 (A): H 8.154 8.154 8.061 0.093 RESID 18 (K): N 113.996 113.996 118.921 -4.925 RESID 18 (K): HA 3.949 3.949 4.265 -0.316 RESID 18 (K): C 177.195 177.195 177.827 -0.632 RESID 18 (K): CA 59.407 59.407 58.866 0.541 RESID 18 (K): CB 32.787 32.787 33.230 -0.443 RESID 18 (K): H 7.867 7.867 7.530 0.337 RESID 19 (I): N 115.051 115.051 119.105 -4.054 RESID 19 (I): HA 4.050 4.050 3.992 0.058 RESID 19 (I): C 175.727 175.727 177.668 -1.941 RESID 19 (I): CA 62.912 62.912 62.936 -0.024 RESID 19 (I): CB 38.712 38.712 37.622 1.090 RESID 19 (I): H 7.395 7.395 7.680 -0.285 RESID 20 (I): N 113.857 113.857 119.745 -5.888 RESID 20 (I): CA 62.423 62.423 63.232 -0.809 RESID 20 (I): CB 38.872 38.872 38.511 0.361 RESID 20 (I): H 7.468 7.468 7.565 -0.097 RESID 21 (I): HA 3.863 3.863 4.063 -0.200 RESID 21 (I): C 176.210 176.210 177.298 -1.088 RESID 21 (I): CA 64.096 64.096 62.645 1.452 RESID 22 (G): N 106.975 106.975 109.614 -2.639 RESID 22 (G): CA 48.239 48.239 48.425 -0.186 RESID 22 (G): H 8.473 8.473 7.957 0.516 RESID 23 (P): C 177.086 177.086 178.428 -1.342 RESID 23 (P): CA 65.877 65.877 65.593 0.284 RESID 23 (P): CB 32.062 32.062 31.388 0.674 RESID 24 (L): N 115.805 115.805 118.145 -2.340 RESID 24 (L): HA 4.087 4.087 4.221 -0.134 RESID 24 (L): C 178.191 178.191 178.822 -0.631 RESID 24 (L): CA 58.482 58.482 57.403 1.079 RESID 24 (L): CB 41.967 41.967 42.062 -0.095 RESID 24 (L): H 7.855 7.855 7.186 0.669 RESID 25 (I): N 118.715 118.715 120.818 -2.103 RESID 25 (I): HA 3.723 3.723 3.732 -0.009 RESID 25 (I): C 177.615 177.615 178.542 -0.927 RESID 25 (I): CA 65.390 65.390 65.344 0.046 RESID 25 (I): CB 37.068 37.068 37.139 -0.071 RESID 25 (I): H 8.373 8.373 8.560 -0.187 RESID 26 (F): N 118.782 118.782 120.109 -1.327 RESID 26 (F): HA 3.982 3.982 4.236 -0.254 RESID 26 (F): CA 62.503 62.503 63.137 -0.634 RESID 26 (F): CB 39.069 39.069 38.840 0.230 RESID 26 (F): H 8.191 8.191 7.929 0.262 RESID 27 (V): N 118.263 118.263 118.461 -0.198 RESID 27 (V): HA 3.462 3.462 3.953 -0.491 RESID 27 (V): C 178.431 178.431 177.666 0.765 RESID 27 (V): CA 67.240 67.240 66.060 1.180 RESID 27 (V): CB 31.106 31.106 31.155 -0.049 RESID 27 (V): H 8.530 8.530 7.427 1.103 RESID 28 (F): N 122.020 122.020 122.025 -0.005 RESID 28 (F): HA 4.165 4.165 4.272 -0.107 RESID 28 (F): C 176.323 176.323 177.530 -1.207 RESID 28 (F): CA 61.738 61.738 62.344 -0.606 RESID 28 (F): CB 39.182 39.182 38.897 0.285 RESID 28 (F): H 8.572 8.572 8.847 -0.275 RESID 29 (L): N 118.508 118.508 120.168 -1.660 RESID 29 (L): HA 3.712 3.712 3.973 -0.261 RESID 29 (L): C 178.103 178.103 178.068 0.035 RESID 29 (L): CA 58.171 58.171 57.573 0.598 RESID 29 (L): CB 41.995 41.995 41.575 0.420 RESID 29 (L): H 8.631 8.631 8.235 0.396 RESID 30 (F): N 117.713 117.713 119.711 -1.998 RESID 30 (F): HA 3.859 3.859 4.101 -0.242 RESID 30 (F): CA 61.654 61.654 61.468 0.186 RESID 30 (F): CB 38.855 38.855 38.906 -0.051 RESID 30 (F): H 8.701 8.701 8.050 0.651 RESID 31 (S): N 115.131 115.131 115.048 0.083 RESID 31 (S): HA 3.933 3.933 4.025 -0.092 RESID 31 (S): C 175.646 175.646 176.677 -1.031 RESID 31 (S): CA 63.631 63.631 61.824 1.807 RESID 31 (S): CB 62.767 62.767 63.004 -0.237 RESID 31 (S): H 8.137 8.137 8.387 -0.250 RESID 32 (V): N 120.892 120.892 121.463 -0.571 RESID 32 (V): HA 3.461 3.461 3.483 -0.022 RESID 32 (V): C 178.552 178.552 177.457 1.095 RESID 32 (V): CA 66.397 66.397 66.358 0.039 RESID 32 (V): CB 31.352 31.352 31.326 0.026 RESID 32 (V): H 7.820 7.820 7.866 -0.046 RESID 33 (V): N 121.892 121.892 120.333 1.559 RESID 33 (V): HA 3.403 3.403 3.637 -0.234 RESID 33 (V): C 177.129 177.129 177.927 -0.798 RESID 33 (V): CA 67.702 67.702 66.392 1.310 RESID 33 (V): CB 31.405 31.405 31.345 0.061 RESID 33 (V): H 8.061 8.061 7.655 0.406 RESID 34 (I): N 117.742 117.742 119.140 -1.398 RESID 34 (I): HA 3.566 3.566 3.605 -0.039 RESID 34 (I): C 178.041 178.041 177.552 0.489 RESID 34 (I): CA 64.340 64.340 63.743 0.596 RESID 34 (I): CB 36.429 36.429 36.985 -0.556 RESID 34 (I): H 8.285 8.285 7.772 0.513 RESID 35 (G): N 107.221 107.221 108.469 -1.248 RESID 35 (G): C 174.842 174.842 176.012 -1.170 RESID 35 (G): CA 47.696 47.696 47.244 0.452 RESID 35 (G): H 8.676 8.676 7.672 1.004 RESID 36 (S): N 117.895 117.895 117.580 0.315 RESID 36 (S): HA 4.080 4.080 4.252 -0.172 RESID 36 (S): C 175.749 175.749 176.543 -0.794 RESID 36 (S): CA 63.895 63.895 61.531 2.364 RESID 36 (S): CB 63.038 63.038 62.805 0.233 RESID 36 (S): H 8.185 8.185 7.639 0.546 RESID 37 (I): N 122.412 122.412 122.437 -0.025 RESID 37 (I): HA 3.650 3.650 3.821 -0.171 RESID 37 (I): C 177.436 177.436 176.989 0.447 RESID 37 (I): CA 66.079 66.079 64.138 1.941 RESID 37 (I): CB 37.947 37.947 38.124 -0.177 RESID 37 (I): H 7.971 7.971 8.044 -0.073 RESID 38 (Y): N 119.517 119.517 120.415 -0.898 RESID 38 (Y): HA 4.167 4.167 4.036 0.131 RESID 38 (Y): C 176.818 176.818 177.713 -0.895 RESID 38 (Y): CA 62.452 62.452 61.975 0.477 RESID 38 (Y): CB 38.266 38.266 38.023 0.243 RESID 38 (Y): H 8.450 8.450 8.124 0.326 RESID 39 (L): N 117.459 117.459 118.675 -1.216 RESID 39 (L): HA 3.697 3.697 3.899 -0.202 RESID 39 (L): C 178.873 178.873 179.087 -0.214 RESID 39 (L): CA 57.930 57.930 58.374 -0.444 RESID 39 (L): CB 42.161 42.161 41.449 0.712 RESID 39 (L): H 8.369 8.369 7.731 0.638 RESID 40 (F): N 118.068 118.068 118.227 -0.159 RESID 40 (F): C 177.002 177.002 177.722 -0.720 RESID 40 (F): CA 61.209 61.209 61.566 -0.357 RESID 40 (F): CB 35.567 35.567 39.255 -3.688 RESID 40 (F): H 8.317 8.317 7.740 0.577 RESID 41 (L): N 117.738 117.738 120.208 -2.470 RESID 41 (L): HA 3.981 3.981 3.990 -0.009 RESID 41 (L): C 177.917 177.917 178.138 -0.221 RESID 41 (L): CA 56.741 56.741 56.943 -0.202 RESID 41 (L): CB 42.355 42.355 41.421 0.934 RESID 41 (L): H 8.309 8.309 7.719 0.590 RESID 42 (R): N 118.199 118.199 118.894 -0.695 RESID 42 (R): HA 4.011 4.011 4.065 -0.054 RESID 42 (R): CA 57.096 57.096 57.483 -0.387 RESID 42 (R): CB 29.875 29.875 30.169 -0.294 RESID 42 (R): H 7.957 7.957 7.706 0.251 RESID 43 (K): N 119.027 119.027 117.906 1.121 RESID 43 (K): HA 4.174 4.174 4.236 -0.062 RESID 43 (K): C 176.558 176.558 176.227 0.331 RESID 43 (K): CA 56.430 56.430 56.816 -0.385 RESID 43 (K): CB 32.576 32.576 32.495 0.081 RESID 43 (K): H 7.799 7.799 7.699 0.100 RESID 44 (R): N 120.558 120.558 118.803 1.755 RESID 44 (R): HA 4.172 4.172 4.368 -0.196 RESID 44 (R): C 175.813 175.813 174.851 0.962 RESID 44 (R): CA 56.216 56.216 56.077 0.139 RESID 44 (R): CB 30.658 30.658 32.133 -1.475 RESID 44 (R): H 7.727 7.727 7.594 0.133 RESID 45 (Q): N 122.179 122.179 120.085 2.094 RESID 45 (Q): C 173.795 173.795 173.535 0.260 RESID 45 (Q): CA 53.615 53.615 55.422 -1.806 RESID 45 (Q): CB 29.002 29.002 27.025 1.977 RESID 45 (Q): H 8.141 8.141 7.656 0.485 RESID 46 (P): HA 4.382 4.382 4.252 0.130 RESID 46 (P): C 176.477 176.477 177.069 -0.592 RESID 46 (P): CA 63.247 63.247 63.183 0.064 RESID 46 (P): CB 32.072 32.072 31.156 0.916 RESID 47 (D): N 120.424 120.424 125.371 -4.947 RESID 47 (D): HA 4.586 4.586 4.394 0.192 RESID 47 (D): C 176.316 176.316 176.600 -0.284 RESID 47 (D): CA 54.356 54.356 53.106 1.250 RESID 47 (D): CB 41.547 41.547 38.611 2.936 RESID 47 (D): H 8.333 8.333 8.240 0.093 RESID 48 (G): N 108.892 108.892 109.392 -0.500 RESID 48 (G): C 171.778 171.778 173.704 -1.926 RESID 48 (G): CA 44.630 44.630 44.904 -0.274 RESID 48 (G): H 8.063 8.063 8.361 -0.298 RESID 49 (P): HA 4.371 4.371 4.324 0.047 RESID 49 (P): C 177.077 177.077 176.491 0.586 RESID 49 (P): CA 63.235 63.235 63.362 -0.127 RESID 49 (P): CB 32.148 32.148 31.865 0.283 RESID 50 (L): N 121.757 121.757 117.831 3.926 RESID 50 (L): HA 4.245 4.245 4.201 0.044 RESID 50 (L): C 177.320 177.320 177.064 0.256 RESID 50 (L): CA 55.264 55.264 55.470 -0.206 RESID 50 (L): CB 42.248 42.248 41.980 0.268 RESID 50 (L): H 8.263 8.263 7.610 0.653 RESID 51 (E): N 121.007 121.007 117.660 3.347 RESID 51 (E): CA 56.531 56.531 55.808 0.723 RESID 51 (E): CB 30.370 30.370 29.689 0.681 RESID 51 (E): H 8.166 8.166 7.632 0.534 N HA C CA CB H RESID 3 (Y): -2.298 0.014 -1.587 -1.358 0.464 -0.624 RESID 4 (F): -0.156 0.198 -2.077 -2.879 0.047 -0.488 RESID 5 (Y): -1.073 0.184 -1.583 -3.656 -0.468 -0.241 RESID 6 (V): 0.033 0.240 -1.396 -2.205 0.677 -0.704 RESID 7 (T): -4.541 0.059 -0.969 -1.787 0.166 0.323 RESID 8 (D): -0.930 0.039 ----- -0.821 0.916 0.150 RESID 9 (Y): -2.348 0.073 -0.720 -1.574 0.445 0.159 RESID 10 (L): -0.909 -0.046 -0.681 -0.493 1.560 0.066 RESID 11 (D): 0.610 -0.316 ----- 0.547 -3.315 0.629 RESID 12 (V): -1.052 ----- ----- -1.138 ----- -0.375 RESID 13 (P): ----- -0.495 ----- 0.727 -0.542 ----- RESID 14 (S): -2.701 0.139 ----- 0.137 ----- -0.162 RESID 15 (N): -1.656 0.006 -0.845 -0.960 -0.694 0.332 RESID 16 (I): 0.022 0.015 -0.526 0.054 1.239 -1.209 RESID 17 (A): 0.550 -0.212 -1.150 0.248 0.080 0.093 RESID 18 (K): -4.925 -0.316 -0.632 0.541 -0.443 0.337 RESID 19 (I): -4.054 0.058 -1.941 -0.024 1.090 -0.285 RESID 20 (I): -5.888 ----- ----- -0.809 0.361 -0.097 RESID 21 (I): ----- -0.200 -1.088 1.452 ----- ----- RESID 22 (G): -2.639 ----- ----- -0.186 ----- 0.516 RESID 23 (P): ----- ----- -1.342 0.284 0.674 ----- RESID 24 (L): -2.340 -0.134 -0.631 1.079 -0.095 0.669 RESID 25 (I): -2.103 -0.009 -0.927 0.046 -0.071 -0.187 RESID 26 (F): -1.327 -0.254 ----- -0.634 0.230 0.262 RESID 27 (V): -0.198 -0.491 0.765 1.180 -0.049 1.103 RESID 28 (F): -0.005 -0.107 -1.207 -0.606 0.285 -0.275 RESID 29 (L): -1.660 -0.261 0.035 0.598 0.420 0.396 RESID 30 (F): -1.998 -0.242 ----- 0.186 -0.051 0.651 RESID 31 (S): 0.083 -0.092 -1.031 1.807 -0.237 -0.250 RESID 32 (V): -0.571 -0.022 1.095 0.039 0.026 -0.046 RESID 33 (V): 1.559 -0.234 -0.798 1.310 0.061 0.406 RESID 34 (I): -1.398 -0.039 0.489 0.596 -0.556 0.513 RESID 35 (G): -1.248 ----- -1.170 0.452 ----- 1.004 RESID 36 (S): 0.315 -0.172 -0.794 2.364 0.233 0.546 RESID 37 (I): -0.025 -0.171 0.447 1.941 -0.177 -0.073 RESID 38 (Y): -0.898 0.131 -0.895 0.477 0.243 0.326 RESID 39 (L): -1.216 -0.202 -0.214 -0.444 0.712 0.638 RESID 40 (F): -0.159 ----- -0.720 -0.357 -3.688 0.577 RESID 41 (L): -2.470 -0.009 -0.221 -0.202 0.934 0.590 RESID 42 (R): -0.695 -0.054 ----- -0.387 -0.294 0.251 RESID 43 (K): 1.121 -0.062 0.331 -0.385 0.081 0.100 RESID 44 (R): 1.755 -0.196 0.962 0.139 -1.475 0.133 RESID 45 (Q): 2.094 ----- 0.260 -1.806 1.977 0.485 RESID 46 (P): ----- 0.130 -0.592 0.064 0.916 ----- RESID 47 (D): -4.947 0.192 -0.284 1.250 2.936 0.093 RESID 48 (G): -0.500 ----- -1.926 -0.274 ----- -0.298 RESID 49 (P): ----- 0.047 0.586 -0.127 0.283 ----- RESID 50 (L): 3.926 0.044 0.256 -0.206 0.268 0.653 RESID 51 (E): 3.347 ----- ----- 0.723 0.681 0.534 DATA CS_STAT_INFO N RMS: 2.223 ppm Count: 45 Average Difference: 0.974 +/- 2.021 ppm DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 42 Average Difference: 0.076 +/- 0.188 ppm DATA CS_STAT_INFO C RMS: 1.005 ppm Count: 39 Average Difference: 0.609 +/- 0.811 ppm DATA CS_STAT_INFO CA RMS: 1.153 ppm Count: 50 Average Difference: 0.110 +/- 1.159 ppm DATA CS_STAT_INFO CB RMS: 1.086 ppm Count: 44 Average Difference: -0.143 +/- 1.089 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 45 Average Difference: -0.151 +/- 0.468 ppm