For BMRB entry 25909: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.784 113.784 108.226 5.558 RESID 2 (G): C 171.605 171.605 171.811 -0.206 RESID 2 (G): CA 44.309 44.309 44.544 -0.235 RESID 2 (G): H 8.503 8.503 8.331 0.172 RESID 3 (T): N 118.175 118.175 116.667 1.508 RESID 3 (T): HA 4.847 4.847 4.764 0.083 RESID 3 (T): C 174.049 174.049 173.789 0.260 RESID 3 (T): CA 62.606 62.606 62.016 0.590 RESID 3 (T): CB 69.335 69.335 69.427 -0.092 RESID 3 (T): H 8.120 8.120 8.132 -0.012 RESID 4 (Y): N 128.383 128.383 125.696 2.687 RESID 4 (Y): HA 5.286 5.286 5.354 -0.068 RESID 4 (Y): C 174.343 174.343 175.415 -1.072 RESID 4 (Y): CA 56.604 56.604 57.118 -0.514 RESID 4 (Y): CB 42.726 42.726 41.695 1.031 RESID 4 (Y): H 9.322 9.322 9.199 0.123 RESID 5 (K): N 124.578 124.578 121.066 3.512 RESID 5 (K): HA 5.170 5.170 5.369 -0.199 RESID 5 (K): C 172.719 172.719 174.232 -1.513 RESID 5 (K): CA 54.879 54.879 54.714 0.165 RESID 5 (K): CB 35.767 35.767 37.156 -1.389 RESID 5 (K): H 9.119 9.119 8.927 0.192 RESID 6 (L): N 128.438 128.438 125.492 2.946 RESID 6 (L): HA 4.861 4.861 5.008 -0.147 RESID 6 (L): C 174.539 174.539 174.471 0.068 RESID 6 (L): CA 52.515 52.515 52.946 -0.431 RESID 6 (L): CB 42.445 42.445 45.356 -2.911 RESID 6 (L): H 8.571 8.571 8.859 -0.288 RESID 7 (I): N 128.107 128.107 125.501 2.606 RESID 7 (I): HA 4.248 4.248 4.354 -0.106 RESID 7 (I): C 174.648 174.648 174.375 0.273 RESID 7 (I): CA 60.133 60.133 60.258 -0.126 RESID 7 (I): CB 37.871 37.871 39.274 -1.403 RESID 7 (I): H 9.061 9.061 8.941 0.120 RESID 8 (L): N 127.513 127.513 129.452 -1.939 RESID 8 (L): HA 4.405 4.405 4.313 0.092 RESID 8 (L): C 174.761 174.761 175.629 -0.868 RESID 8 (L): CA 54.269 54.269 54.519 -0.250 RESID 8 (L): CB 41.895 41.895 41.395 0.500 RESID 8 (L): H 8.677 8.677 8.957 -0.280 RESID 9 (N): N 128.294 128.294 124.447 3.847 RESID 9 (N): HA 5.232 5.232 4.948 0.284 RESID 9 (N): C 175.764 175.764 174.555 1.209 RESID 9 (N): CA 50.764 50.764 51.687 -0.923 RESID 9 (N): CB 37.628 37.628 38.253 -0.625 RESID 9 (N): H 8.882 8.882 8.558 0.324 RESID 10 (G): N 111.495 111.495 108.131 3.364 RESID 10 (G): C 173.460 173.460 173.776 -0.316 RESID 10 (G): CA 44.610 44.610 44.013 0.597 RESID 10 (G): H 7.891 7.891 7.717 0.174 RESID 11 (K): N 122.984 122.984 120.736 2.248 RESID 11 (K): HA 4.013 4.013 4.176 -0.163 RESID 11 (K): C 178.927 178.927 178.396 0.531 RESID 11 (K): CA 58.952 58.952 58.231 0.721 RESID 11 (K): CB 32.461 32.461 32.512 -0.051 RESID 11 (K): H 9.480 9.480 8.353 1.127 RESID 12 (T): N 110.265 110.265 109.499 0.766 RESID 12 (T): HA 4.339 4.339 4.470 -0.131 RESID 12 (T): C 173.729 173.729 175.067 -1.338 RESID 12 (T): CA 61.658 61.658 62.322 -0.664 RESID 12 (T): CB 69.583 69.583 71.012 -1.429 RESID 12 (T): H 8.793 8.793 7.993 0.800 RESID 13 (L): N 127.370 127.370 121.391 5.979 RESID 13 (L): HA 4.410 4.410 4.734 -0.324 RESID 13 (L): C 173.266 173.266 174.167 -0.901 RESID 13 (L): CA 54.964 54.964 54.529 0.435 RESID 13 (L): CB 43.175 43.175 44.694 -1.520 RESID 13 (L): H 7.334 7.334 7.820 -0.486 RESID 14 (K): N 125.672 125.672 122.183 3.489 RESID 14 (K): HA 5.119 5.119 4.887 0.232 RESID 14 (K): C 176.389 176.389 175.251 1.138 RESID 14 (K): CA 53.488 53.488 54.944 -1.456 RESID 14 (K): CB 34.608 34.608 35.586 -0.978 RESID 14 (K): H 8.099 8.099 8.343 -0.244 RESID 15 (G): N 111.175 111.175 107.921 3.254 RESID 15 (G): C 171.249 171.249 171.855 -0.606 RESID 15 (G): CA 44.939 44.939 45.886 -0.947 RESID 15 (G): H 8.389 8.389 8.257 0.132 RESID 16 (E): N 120.505 120.505 119.033 1.472 RESID 16 (E): HA 5.555 5.555 5.354 0.201 RESID 16 (E): C 175.207 175.207 175.012 0.195 RESID 16 (E): CA 54.559 54.559 55.437 -0.878 RESID 16 (E): CB 33.709 33.709 34.193 -0.484 RESID 16 (E): H 8.386 8.386 8.484 -0.098 RESID 17 (T): N 117.606 117.606 115.120 2.486 RESID 17 (T): HA 4.676 4.676 4.648 0.028 RESID 17 (T): C 171.917 171.917 172.332 -0.415 RESID 17 (T): CA 60.430 60.430 60.552 -0.122 RESID 17 (T): CB 69.220 69.220 70.584 -1.364 RESID 17 (T): H 8.668 8.668 8.328 0.340 RESID 18 (T): N 113.479 113.479 116.114 -2.635 RESID 18 (T): HA 5.815 5.815 5.436 0.379 RESID 18 (T): C 174.014 174.014 173.455 0.559 RESID 18 (T): CA 59.603 59.603 61.050 -1.447 RESID 18 (T): CB 73.088 73.088 71.763 1.325 RESID 18 (T): H 7.996 7.996 8.317 -0.321 RESID 19 (T): N 116.681 116.681 117.596 -0.915 RESID 19 (T): HA 4.649 4.649 4.669 -0.020 RESID 19 (T): C 171.167 171.167 172.501 -1.334 RESID 19 (T): CA 62.188 62.188 60.815 1.373 RESID 19 (T): CB 69.872 69.872 70.180 -0.308 RESID 19 (T): H 9.066 9.066 8.860 0.206 RESID 20 (E): N 126.457 126.457 125.911 0.546 RESID 20 (E): HA 5.554 5.554 5.085 0.469 RESID 20 (E): C 176.357 176.357 175.441 0.916 RESID 20 (E): CA 54.542 54.542 56.043 -1.501 RESID 20 (E): CB 30.996 30.996 29.877 1.119 RESID 20 (E): H 7.960 7.960 8.589 -0.629 RESID 21 (A): N 126.807 126.807 128.617 -1.810 RESID 21 (A): HA 4.836 4.836 4.765 0.071 RESID 21 (A): C 177.348 177.348 177.328 0.020 RESID 21 (A): CA 51.360 51.360 50.391 0.969 RESID 21 (A): CB 23.609 23.609 21.777 1.832 RESID 21 (A): H 9.244 9.244 8.321 0.923 RESID 22 (V): N 117.285 117.285 117.707 -0.422 RESID 22 (V): HA 4.191 4.191 3.957 0.234 RESID 22 (V): C 174.710 174.710 174.854 -0.144 RESID 22 (V): CA 63.252 63.252 64.755 -1.503 RESID 22 (V): CB 32.019 32.019 31.188 0.831 RESID 22 (V): H 8.552 8.552 8.698 -0.146 RESID 23 (D): N 116.261 116.261 113.749 2.512 RESID 23 (D): HA 4.595 4.595 4.799 -0.204 RESID 23 (D): C 174.498 174.498 176.034 -1.536 RESID 23 (D): CA 52.285 52.285 52.809 -0.524 RESID 23 (D): CB 41.722 41.722 42.171 -0.449 RESID 23 (D): H 7.240 7.240 7.625 -0.385 RESID 24 (A): N 122.884 122.884 122.054 0.830 RESID 24 (A): HA 3.375 3.375 3.826 -0.451 RESID 24 (A): C 179.088 179.088 179.037 0.051 RESID 24 (A): CA 54.461 54.461 55.061 -0.600 RESID 24 (A): CB 17.338 17.338 18.325 -0.987 RESID 24 (A): H 8.343 8.343 8.748 -0.405 RESID 25 (A): N 122.133 122.133 122.031 0.102 RESID 25 (A): HA 3.913 3.913 3.899 0.014 RESID 25 (A): C 180.786 180.786 179.493 1.293 RESID 25 (A): CA 54.583 54.583 54.885 -0.302 RESID 25 (A): CB 17.785 17.785 18.021 -0.236 RESID 25 (A): H 8.016 8.016 7.966 0.050 RESID 26 (T): N 118.229 118.229 115.956 2.273 RESID 26 (T): HA 3.646 3.646 3.738 -0.092 RESID 26 (T): C 176.033 176.033 176.283 -0.250 RESID 26 (T): CA 66.682 66.682 67.159 -0.477 RESID 26 (T): CB 67.741 67.741 68.289 -0.548 RESID 26 (T): H 8.287 8.287 8.859 -0.572 RESID 27 (A): N 125.565 125.565 123.236 2.329 RESID 27 (A): HA 3.037 3.037 3.488 -0.451 RESID 27 (A): C 177.035 177.035 178.693 -1.658 RESID 27 (A): CA 54.653 54.653 54.851 -0.198 RESID 27 (A): CB 17.244 17.244 17.187 0.057 RESID 27 (A): H 7.025 7.025 7.796 -0.771 RESID 28 (E): N 118.532 118.532 117.880 0.652 RESID 28 (E): HA 2.574 2.574 3.167 -0.593 RESID 28 (E): C 177.249 177.249 178.813 -1.564 RESID 28 (E): CA 59.465 59.465 59.025 0.440 RESID 28 (E): CB 29.046 29.046 29.238 -0.192 RESID 28 (E): H 8.355 8.355 7.996 0.359 RESID 29 (K): N 118.398 118.398 119.541 -1.143 RESID 29 (K): HA 3.672 3.672 3.853 -0.181 RESID 29 (K): C 179.920 179.920 179.015 0.905 RESID 29 (K): CA 59.574 59.574 59.444 0.130 RESID 29 (K): CB 32.200 32.200 32.445 -0.245 RESID 29 (K): H 6.909 6.909 7.930 -1.021 RESID 30 (V): N 122.487 122.487 120.298 2.189 RESID 30 (V): HA 3.570 3.570 3.599 -0.029 RESID 30 (V): C 179.706 179.706 178.298 1.408 RESID 30 (V): CA 65.767 65.767 66.878 -1.111 RESID 30 (V): CB 31.583 31.583 31.371 0.212 RESID 30 (V): H 7.234 7.234 8.154 -0.920 RESID 31 (F): N 122.583 122.583 118.222 4.361 RESID 31 (F): HA 4.729 4.729 4.280 0.449 RESID 31 (F): C 178.275 178.275 178.140 0.135 RESID 31 (F): CA 56.017 56.017 59.678 -3.661 RESID 31 (F): CB 37.205 37.205 37.574 -0.369 RESID 31 (F): H 8.433 8.433 8.253 0.180 RESID 32 (K): N 124.870 124.870 119.962 4.908 RESID 32 (K): HA 4.120 4.120 3.582 0.538 RESID 32 (K): C 179.473 179.473 179.052 0.421 RESID 32 (K): CA 59.602 59.602 60.411 -0.809 RESID 32 (K): CB 31.416 31.416 31.726 -0.310 RESID 32 (K): H 9.111 9.111 8.177 0.934 RESID 33 (Q): N 121.397 121.397 118.759 2.638 RESID 33 (Q): HA 4.000 4.000 4.055 -0.055 RESID 33 (Q): C 177.006 177.006 178.534 -1.528 RESID 33 (Q): CA 58.446 58.446 58.784 -0.338 RESID 33 (Q): CB 28.050 28.050 28.396 -0.346 RESID 33 (Q): H 7.365 7.365 8.122 -0.757 RESID 34 (Y): N 122.884 122.884 120.671 2.213 RESID 34 (Y): HA 4.215 4.215 4.182 0.033 RESID 34 (Y): C 178.925 178.925 177.471 1.454 RESID 34 (Y): CA 61.675 61.675 61.633 0.042 RESID 34 (Y): CB 38.476 38.476 38.586 -0.110 RESID 34 (Y): H 8.214 8.214 8.355 -0.141 RESID 35 (A): N 124.451 124.451 120.757 3.694 RESID 35 (A): HA 3.764 3.764 3.933 -0.169 RESID 35 (A): C 179.253 179.253 179.535 -0.282 RESID 35 (A): CA 56.086 56.086 55.366 0.720 RESID 35 (A): CB 17.772 17.772 18.295 -0.523 RESID 35 (A): H 9.179 9.179 8.957 0.222 RESID 36 (N): N 119.417 119.417 116.739 2.678 RESID 36 (N): HA 4.398 4.398 4.433 -0.035 RESID 36 (N): C 179.283 179.283 177.143 2.140 RESID 36 (N): CA 56.772 56.772 55.833 0.939 RESID 36 (N): CB 38.714 38.714 38.669 0.045 RESID 36 (N): H 8.179 8.179 8.547 -0.368 RESID 37 (D): N 123.269 123.269 119.324 3.945 RESID 37 (D): HA 4.307 4.307 4.426 -0.119 RESID 37 (D): C 177.086 177.086 177.794 -0.708 RESID 37 (D): CA 56.751 56.751 56.201 0.550 RESID 37 (D): CB 39.832 39.832 40.675 -0.843 RESID 37 (D): H 8.909 8.909 7.936 0.973 RESID 38 (N): N 117.244 117.244 115.720 1.524 RESID 38 (N): HA 4.541 4.541 4.610 -0.069 RESID 38 (N): C 173.947 173.947 175.601 -1.654 RESID 38 (N): CA 53.606 53.606 53.514 0.092 RESID 38 (N): CB 39.856 39.856 39.170 0.686 RESID 38 (N): H 7.353 7.353 7.590 -0.237 RESID 39 (G): N 110.019 110.019 108.219 1.800 RESID 39 (G): C 174.061 174.061 173.754 0.307 RESID 39 (G): CA 46.675 46.675 45.463 1.212 RESID 39 (G): H 7.757 7.757 7.732 0.025 RESID 40 (V): N 122.785 122.785 120.841 1.944 RESID 40 (V): HA 4.120 4.120 4.186 -0.066 RESID 40 (V): C 173.844 173.844 174.212 -0.368 RESID 40 (V): CA 61.669 61.669 61.541 0.127 RESID 40 (V): CB 33.131 33.131 32.952 0.179 RESID 40 (V): H 8.053 8.053 7.919 0.134 RESID 41 (D): N 129.873 129.873 127.460 2.413 RESID 41 (D): HA 4.850 4.850 4.872 -0.022 RESID 41 (D): C 174.404 174.404 175.169 -0.765 RESID 41 (D): CA 52.471 52.471 53.686 -1.215 RESID 41 (D): CB 42.748 42.748 43.591 -0.843 RESID 41 (D): H 8.613 8.613 8.478 0.135 RESID 42 (G): N 109.027 109.027 110.578 -1.551 RESID 42 (G): C 171.956 171.956 173.103 -1.147 RESID 42 (G): CA 45.188 45.188 44.209 0.979 RESID 42 (G): H 7.709 7.709 7.893 -0.184 RESID 43 (E): N 122.515 122.515 121.669 0.846 RESID 43 (E): HA 4.651 4.651 4.395 0.256 RESID 43 (E): C 176.951 176.951 176.420 0.531 RESID 43 (E): CA 55.444 55.444 55.654 -0.210 RESID 43 (E): CB 31.302 31.302 30.478 0.824 RESID 43 (E): H 8.128 8.128 8.187 -0.059 RESID 44 (W): N 130.281 130.281 128.413 1.868 RESID 44 (W): HA 5.315 5.315 5.183 0.132 RESID 44 (W): C 176.970 176.970 177.119 -0.149 RESID 44 (W): CA 57.712 57.712 57.069 0.643 RESID 44 (W): CB 30.175 30.175 30.218 -0.043 RESID 44 (W): H 9.332 9.332 8.826 0.506 RESID 45 (T): N 116.562 116.562 113.851 2.711 RESID 45 (T): HA 4.778 4.778 4.789 -0.011 RESID 45 (T): C 172.631 172.631 172.684 -0.053 RESID 45 (T): CA 60.375 60.375 60.333 0.042 RESID 45 (T): CB 72.084 72.084 71.450 0.634 RESID 45 (T): H 9.248 9.248 9.118 0.130 RESID 46 (Y): N 122.368 122.368 120.670 1.698 RESID 46 (Y): HA 4.957 4.957 5.041 -0.084 RESID 46 (Y): C 173.219 173.219 173.919 -0.700 RESID 46 (Y): CA 56.658 56.658 57.370 -0.712 RESID 46 (Y): CB 41.372 41.372 42.152 -0.780 RESID 46 (Y): H 8.547 8.547 8.440 0.107 RESID 47 (D): N 130.300 130.300 126.245 4.055 RESID 47 (D): HA 4.555 4.555 4.692 -0.137 RESID 47 (D): C 174.472 174.472 175.013 -0.541 RESID 47 (D): CA 51.645 51.645 53.297 -1.652 RESID 47 (D): CB 42.778 42.778 42.297 0.481 RESID 47 (D): H 7.651 7.651 8.249 -0.598 RESID 48 (D): N 126.643 126.643 124.265 2.378 RESID 48 (D): HA 4.007 4.007 3.867 0.140 RESID 48 (D): C 177.982 177.982 177.334 0.648 RESID 48 (D): CA 56.098 56.098 56.499 -0.401 RESID 48 (D): CB 41.645 41.645 41.079 0.566 RESID 48 (D): H 8.464 8.464 8.354 0.110 RESID 49 (A): N 121.761 121.761 119.031 2.730 RESID 49 (A): HA 4.046 4.046 4.107 -0.061 RESID 49 (A): C 179.657 179.657 178.744 0.913 RESID 49 (A): CA 54.844 54.844 54.328 0.516 RESID 49 (A): CB 18.262 18.262 18.323 -0.061 RESID 49 (A): H 8.245 8.245 8.017 0.228 RESID 50 (T): N 104.981 104.981 108.991 -4.010 RESID 50 (T): HA 4.339 4.339 4.325 0.014 RESID 50 (T): C 175.052 175.052 172.982 2.070 RESID 50 (T): CA 60.154 60.154 61.196 -1.042 RESID 50 (T): CB 69.939 69.939 69.275 0.664 RESID 50 (T): H 6.938 6.938 7.371 -0.433 RESID 51 (K): N 125.564 125.564 120.570 4.994 RESID 51 (K): HA 4.074 4.074 3.814 0.260 RESID 51 (K): C 174.849 174.849 174.986 -0.137 RESID 51 (K): CA 57.218 57.218 57.248 -0.030 RESID 51 (K): CB 30.143 30.143 30.061 0.082 RESID 51 (K): H 7.793 7.793 7.401 0.392 RESID 52 (T): N 112.674 112.674 114.083 -1.409 RESID 52 (T): HA 5.451 5.451 5.653 -0.202 RESID 52 (T): C 174.765 174.765 173.270 1.495 RESID 52 (T): CA 61.995 61.995 61.371 0.624 RESID 52 (T): CB 71.689 71.689 72.408 -0.719 RESID 52 (T): H 7.301 7.301 7.706 -0.405 RESID 53 (F): N 132.958 132.958 122.245 10.713 RESID 53 (F): HA 5.660 5.660 5.457 0.203 RESID 53 (F): C 174.538 174.538 174.838 -0.300 RESID 53 (F): CA 56.978 56.978 56.694 0.284 RESID 53 (F): CB 42.526 42.526 43.991 -1.465 RESID 53 (F): H 10.394 10.394 9.433 0.961 RESID 54 (T): N 118.915 118.915 118.725 0.190 RESID 54 (T): HA 5.153 5.153 5.031 0.122 RESID 54 (T): C 172.581 172.581 172.662 -0.081 RESID 54 (T): CA 61.341 61.341 61.868 -0.527 RESID 54 (T): CB 70.776 70.776 71.335 -0.559 RESID 54 (T): H 9.060 9.060 8.665 0.395 RESID 55 (V): N 125.336 125.336 127.568 -2.232 RESID 55 (V): HA 4.429 4.429 4.288 0.141 RESID 55 (V): C 173.179 173.179 173.732 -0.553 RESID 55 (V): CA 57.851 57.851 58.769 -0.918 RESID 55 (V): CB 32.224 32.224 32.792 -0.568 RESID 55 (V): H 8.151 8.151 8.839 -0.688 RESID 56 (T): N 125.620 125.620 125.198 0.422 RESID 56 (T): HA 4.625 4.625 4.883 -0.258 RESID 56 (T): C 173.906 173.906 174.653 -0.747 RESID 56 (T): CA 61.253 61.253 60.961 0.292 RESID 56 (T): CB 70.692 70.692 67.804 2.888 RESID 56 (T): H 8.330 8.330 8.631 -0.301 N HA C CA CB H RESID 3 (T): 1.508 0.083 0.260 0.590 -0.092 -0.012 RESID 4 (Y): 2.687 -0.068 -1.072 -0.514 1.031 0.123 RESID 5 (K): 3.512 -0.199 -1.513 0.165 -1.389 0.192 RESID 6 (L): 2.946 -0.147 0.068 -0.431 -2.911 -0.288 RESID 7 (I): 2.606 -0.106 0.273 -0.126 -1.403 0.120 RESID 8 (L): -1.939 0.092 -0.868 -0.250 0.500 -0.280 RESID 9 (N): 3.847 0.284 1.209 -0.923 -0.625 0.324 RESID 10 (G): 3.364 ----- -0.316 0.597 ----- 0.174 RESID 11 (K): 2.248 -0.163 0.531 0.721 -0.051 1.127 RESID 12 (T): 0.766 -0.131 -1.338 -0.664 -1.429 0.800 RESID 13 (L): 5.979 -0.324 -0.901 0.435 -1.520 -0.486 RESID 14 (K): 3.489 0.232 1.138 -1.456 -0.978 -0.244 RESID 15 (G): 3.254 ----- -0.606 -0.947 ----- 0.132 RESID 16 (E): 1.472 0.201 0.195 -0.878 -0.484 -0.098 RESID 17 (T): 2.486 0.028 -0.415 -0.122 -1.364 0.340 RESID 18 (T): -2.635 0.379 0.559 -1.447 1.325 -0.321 RESID 19 (T): -0.915 -0.020 -1.334 1.373 -0.308 0.206 RESID 20 (E): 0.546 0.469 0.916 -1.501 1.119 -0.629 RESID 21 (A): -1.810 0.071 0.020 0.969 1.832 0.923 RESID 22 (V): -0.422 0.234 -0.144 -1.503 0.831 -0.146 RESID 23 (D): 2.512 -0.204 -1.536 -0.524 -0.449 -0.385 RESID 24 (A): 0.830 -0.451 0.051 -0.600 -0.987 -0.405 RESID 25 (A): 0.102 0.014 1.293 -0.302 -0.236 0.050 RESID 26 (T): 2.273 -0.092 -0.250 -0.477 -0.548 -0.572 RESID 27 (A): 2.329 -0.451 -1.658 -0.198 0.057 -0.771 RESID 28 (E): 0.652 -0.593 -1.564 0.440 -0.192 0.359 RESID 29 (K): -1.143 -0.181 0.905 0.130 -0.245 -1.021 RESID 30 (V): 2.189 -0.029 1.408 -1.111 0.212 -0.920 RESID 31 (F): 4.361 0.449 0.135 -3.661 -0.369 0.180 RESID 32 (K): 4.908 0.538 0.421 -0.809 -0.310 0.934 RESID 33 (Q): 2.638 -0.055 -1.528 -0.338 -0.346 -0.757 RESID 34 (Y): 2.213 0.033 1.454 0.042 -0.110 -0.141 RESID 35 (A): 3.694 -0.169 -0.282 0.720 -0.523 0.222 RESID 36 (N): 2.678 -0.035 2.140 0.939 0.045 -0.368 RESID 37 (D): 3.945 -0.119 -0.708 0.550 -0.843 0.973 RESID 38 (N): 1.524 -0.069 -1.654 0.092 0.686 -0.237 RESID 39 (G): 1.800 ----- 0.307 1.212 ----- 0.025 RESID 40 (V): 1.944 -0.066 -0.368 0.127 0.179 0.134 RESID 41 (D): 2.413 -0.022 -0.765 -1.215 -0.843 0.135 RESID 42 (G): -1.551 ----- -1.147 0.979 ----- -0.184 RESID 43 (E): 0.846 0.256 0.531 -0.210 0.824 -0.059 RESID 44 (W): 1.868 0.132 -0.149 0.643 -0.043 0.506 RESID 45 (T): 2.711 -0.011 -0.053 0.042 0.634 0.130 RESID 46 (Y): 1.698 -0.084 -0.700 -0.712 -0.780 0.107 RESID 47 (D): 4.055 -0.137 -0.541 -1.652 0.481 -0.598 RESID 48 (D): 2.378 0.140 0.648 -0.401 0.566 0.110 RESID 49 (A): 2.730 -0.061 0.913 0.516 -0.061 0.228 RESID 50 (T): -4.010 0.014 2.070 -1.042 0.664 -0.433 RESID 51 (K): 4.994 0.260 -0.137 -0.030 0.082 0.392 RESID 52 (T): -1.409 -0.202 1.495 0.624 -0.719 -0.405 RESID 53 (F): 10.713 0.203 -0.300 0.284 -1.465 0.961 RESID 54 (T): 0.190 0.122 -0.081 -0.527 -0.559 0.395 RESID 55 (V): -2.232 0.141 -0.553 -0.918 -0.568 -0.688 RESID 56 (T): 0.422 -0.258 -0.747 0.292 2.888 -0.301 DATA CS_STAT_INFO N RMS: 3.081 ppm Count: 55 Average Difference: -1.887 +/- 2.458 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 59 Average Difference: 0.006 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 0.956 ppm Count: 55 Average Difference: 0.082 +/- 0.961 ppm DATA CS_STAT_INFO CA RMS: 0.911 ppm Count: 55 Average Difference: 0.241 +/- 0.887 ppm DATA CS_STAT_INFO CB RMS: 0.972 ppm Count: 50 Average Difference: 0.176 +/- 0.965 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 55 Average Difference: 0.005 +/- 0.491 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.784 113.784 108.921 4.863 RESID 2 (G): C 171.605 171.605 171.809 -0.204 RESID 2 (G): CA 44.309 44.309 44.618 -0.309 RESID 2 (G): H 8.503 8.503 8.309 0.194 RESID 3 (T): N 118.175 118.175 116.693 1.482 RESID 3 (T): HA 4.847 4.847 4.790 0.057 RESID 3 (T): C 174.049 174.049 174.024 0.025 RESID 3 (T): CA 62.606 62.606 63.861 -1.255 RESID 3 (T): CB 69.335 69.335 69.428 -0.093 RESID 3 (T): H 8.120 8.120 8.141 -0.021 RESID 4 (Y): N 128.383 128.383 125.802 2.581 RESID 4 (Y): HA 5.286 5.286 5.421 -0.135 RESID 4 (Y): C 174.343 174.343 174.951 -0.608 RESID 4 (Y): CA 56.604 56.604 56.794 -0.190 RESID 4 (Y): CB 42.726 42.726 43.671 -0.945 RESID 4 (Y): H 9.322 9.322 9.449 -0.127 RESID 5 (K): N 124.578 124.578 121.212 3.366 RESID 5 (K): HA 5.170 5.170 5.396 -0.226 RESID 5 (K): C 172.719 172.719 174.046 -1.327 RESID 5 (K): CA 54.879 54.879 54.633 0.246 RESID 5 (K): CB 35.767 35.767 37.314 -1.547 RESID 5 (K): H 9.119 9.119 9.181 -0.062 RESID 6 (L): N 128.438 128.438 125.594 2.844 RESID 6 (L): HA 4.861 4.861 5.027 -0.166 RESID 6 (L): C 174.539 174.539 174.406 0.133 RESID 6 (L): CA 52.515 52.515 53.010 -0.495 RESID 6 (L): CB 42.445 42.445 45.434 -2.989 RESID 6 (L): H 8.571 8.571 8.813 -0.242 RESID 7 (I): N 128.107 128.107 126.008 2.099 RESID 7 (I): HA 4.248 4.248 4.543 -0.295 RESID 7 (I): C 174.648 174.648 174.458 0.190 RESID 7 (I): CA 60.133 60.133 60.148 -0.015 RESID 7 (I): CB 37.871 37.871 39.035 -1.164 RESID 7 (I): H 9.061 9.061 8.952 0.109 RESID 8 (L): N 127.513 127.513 129.344 -1.831 RESID 8 (L): HA 4.405 4.405 4.309 0.096 RESID 8 (L): C 174.761 174.761 175.694 -0.933 RESID 8 (L): CA 54.269 54.269 54.471 -0.202 RESID 8 (L): CB 41.895 41.895 41.486 0.409 RESID 8 (L): H 8.677 8.677 8.991 -0.314 RESID 9 (N): N 128.294 128.294 124.711 3.583 RESID 9 (N): HA 5.232 5.232 4.925 0.307 RESID 9 (N): C 175.764 175.764 174.560 1.204 RESID 9 (N): CA 50.764 50.764 51.958 -1.194 RESID 9 (N): CB 37.628 37.628 38.638 -1.010 RESID 9 (N): H 8.882 8.882 8.758 0.124 RESID 10 (G): N 111.495 111.495 108.140 3.355 RESID 10 (G): C 173.460 173.460 174.656 -1.196 RESID 10 (G): CA 44.610 44.610 44.261 0.349 RESID 10 (G): H 7.891 7.891 7.891 -0.000 RESID 11 (K): N 122.984 122.984 122.678 0.306 RESID 11 (K): HA 4.013 4.013 4.254 -0.241 RESID 11 (K): C 178.927 178.927 177.948 0.979 RESID 11 (K): CA 58.952 58.952 57.620 1.332 RESID 11 (K): CB 32.461 32.461 32.538 -0.077 RESID 11 (K): H 9.480 9.480 8.608 0.872 RESID 12 (T): N 110.265 110.265 111.081 -0.816 RESID 12 (T): HA 4.339 4.339 4.418 -0.079 RESID 12 (T): C 173.729 173.729 174.245 -0.516 RESID 12 (T): CA 61.658 61.658 62.762 -1.104 RESID 12 (T): CB 69.583 69.583 70.478 -0.895 RESID 12 (T): H 8.793 8.793 7.688 1.105 RESID 13 (L): N 127.370 127.370 121.552 5.818 RESID 13 (L): HA 4.410 4.410 4.668 -0.258 RESID 13 (L): C 173.266 173.266 174.247 -0.981 RESID 13 (L): CA 54.964 54.964 54.565 0.399 RESID 13 (L): CB 43.175 43.175 45.141 -1.966 RESID 13 (L): H 7.334 7.334 7.836 -0.502 RESID 14 (K): N 125.672 125.672 123.034 2.638 RESID 14 (K): HA 5.119 5.119 5.193 -0.074 RESID 14 (K): C 176.389 176.389 175.509 0.880 RESID 14 (K): CA 53.488 53.488 54.860 -1.372 RESID 14 (K): CB 34.608 34.608 35.160 -0.552 RESID 14 (K): H 8.099 8.099 8.308 -0.209 RESID 15 (G): N 111.175 111.175 109.283 1.892 RESID 15 (G): C 171.249 171.249 171.921 -0.672 RESID 15 (G): CA 44.939 44.939 45.462 -0.523 RESID 15 (G): H 8.389 8.389 8.337 0.052 RESID 16 (E): N 120.505 120.505 119.598 0.907 RESID 16 (E): HA 5.555 5.555 5.482 0.073 RESID 16 (E): C 175.207 175.207 175.271 -0.064 RESID 16 (E): CA 54.559 54.559 55.439 -0.880 RESID 16 (E): CB 33.709 33.709 33.623 0.086 RESID 16 (E): H 8.386 8.386 8.309 0.077 RESID 17 (T): N 117.606 117.606 117.886 -0.280 RESID 17 (T): HA 4.676 4.676 4.786 -0.110 RESID 17 (T): C 171.917 171.917 172.372 -0.455 RESID 17 (T): CA 60.430 60.430 60.050 0.380 RESID 17 (T): CB 69.220 69.220 70.242 -1.022 RESID 17 (T): H 8.668 8.668 8.604 0.064 RESID 18 (T): N 113.479 113.479 115.491 -2.012 RESID 18 (T): HA 5.815 5.815 5.399 0.416 RESID 18 (T): C 174.014 174.014 173.341 0.673 RESID 18 (T): CA 59.603 59.603 61.065 -1.462 RESID 18 (T): CB 73.088 73.088 71.966 1.122 RESID 18 (T): H 7.996 7.996 8.308 -0.312 RESID 19 (T): N 116.681 116.681 116.835 -0.154 RESID 19 (T): HA 4.649 4.649 4.682 -0.033 RESID 19 (T): C 171.167 171.167 172.536 -1.369 RESID 19 (T): CA 62.188 62.188 60.947 1.240 RESID 19 (T): CB 69.872 69.872 70.215 -0.343 RESID 19 (T): H 9.066 9.066 8.890 0.176 RESID 20 (E): N 126.457 126.457 125.739 0.718 RESID 20 (E): HA 5.554 5.554 4.951 0.603 RESID 20 (E): C 176.357 176.357 175.310 1.047 RESID 20 (E): CA 54.542 54.542 56.249 -1.707 RESID 20 (E): CB 30.996 30.996 30.538 0.458 RESID 20 (E): H 7.960 7.960 8.595 -0.635 RESID 21 (A): N 126.807 126.807 129.109 -2.302 RESID 21 (A): HA 4.836 4.836 4.746 0.090 RESID 21 (A): C 177.348 177.348 176.574 0.774 RESID 21 (A): CA 51.360 51.360 50.479 0.881 RESID 21 (A): CB 23.609 23.609 22.095 1.514 RESID 21 (A): H 9.244 9.244 9.043 0.201 RESID 22 (V): N 117.285 117.285 119.710 -2.425 RESID 22 (V): HA 4.191 4.191 3.926 0.265 RESID 22 (V): C 174.710 174.710 175.399 -0.689 RESID 22 (V): CA 63.252 63.252 64.031 -0.779 RESID 22 (V): CB 32.019 32.019 32.449 -0.430 RESID 22 (V): H 8.552 8.552 8.687 -0.135 RESID 23 (D): N 116.261 116.261 114.929 1.332 RESID 23 (D): HA 4.595 4.595 4.917 -0.322 RESID 23 (D): C 174.498 174.498 175.812 -1.314 RESID 23 (D): CA 52.285 52.285 53.111 -0.826 RESID 23 (D): CB 41.722 41.722 43.246 -1.524 RESID 23 (D): H 7.240 7.240 7.307 -0.067 RESID 24 (A): N 122.884 122.884 122.970 -0.086 RESID 24 (A): HA 3.375 3.375 3.555 -0.180 RESID 24 (A): C 179.088 179.088 178.256 0.832 RESID 24 (A): CA 54.461 54.461 55.220 -0.759 RESID 24 (A): CB 17.338 17.338 18.617 -1.279 RESID 24 (A): H 8.343 8.343 8.773 -0.430 RESID 25 (A): N 122.133 122.133 121.419 0.714 RESID 25 (A): HA 3.913 3.913 3.964 -0.051 RESID 25 (A): C 180.786 180.786 179.161 1.625 RESID 25 (A): CA 54.583 54.583 54.935 -0.352 RESID 25 (A): CB 17.785 17.785 17.924 -0.139 RESID 25 (A): H 8.016 8.016 8.349 -0.333 RESID 26 (T): N 118.229 118.229 115.927 2.302 RESID 26 (T): HA 3.646 3.646 3.800 -0.154 RESID 26 (T): C 176.033 176.033 176.357 -0.324 RESID 26 (T): CA 66.682 66.682 66.736 -0.054 RESID 26 (T): CB 67.741 67.741 68.234 -0.493 RESID 26 (T): H 8.287 8.287 7.415 0.872 RESID 27 (A): N 125.565 125.565 123.614 1.951 RESID 27 (A): HA 3.037 3.037 3.605 -0.568 RESID 27 (A): C 177.035 177.035 178.646 -1.611 RESID 27 (A): CA 54.653 54.653 54.782 -0.129 RESID 27 (A): CB 17.244 17.244 17.444 -0.200 RESID 27 (A): H 7.025 7.025 7.838 -0.813 RESID 28 (E): N 118.532 118.532 118.597 -0.065 RESID 28 (E): HA 2.574 2.574 3.183 -0.609 RESID 28 (E): C 177.249 177.249 178.645 -1.396 RESID 28 (E): CA 59.465 59.465 59.291 0.173 RESID 28 (E): CB 29.046 29.046 29.028 0.018 RESID 28 (E): H 8.355 8.355 8.280 0.075 RESID 29 (K): N 118.398 118.398 119.033 -0.635 RESID 29 (K): HA 3.672 3.672 3.871 -0.199 RESID 29 (K): C 179.920 179.920 179.099 0.821 RESID 29 (K): CA 59.574 59.574 59.252 0.322 RESID 29 (K): CB 32.200 32.200 32.445 -0.245 RESID 29 (K): H 6.909 6.909 7.663 -0.754 RESID 30 (V): N 122.487 122.487 120.365 2.122 RESID 30 (V): HA 3.570 3.570 3.545 0.025 RESID 30 (V): C 179.706 179.706 178.270 1.436 RESID 30 (V): CA 65.767 65.767 66.564 -0.797 RESID 30 (V): CB 31.583 31.583 31.621 -0.038 RESID 30 (V): H 7.234 7.234 7.823 -0.589 RESID 31 (F): N 122.583 122.583 118.483 4.100 RESID 31 (F): HA 4.729 4.729 4.267 0.462 RESID 31 (F): C 178.275 178.275 178.078 0.197 RESID 31 (F): CA 56.017 56.017 60.198 -4.181 RESID 31 (F): CB 37.205 37.205 37.668 -0.463 RESID 31 (F): H 8.433 8.433 8.576 -0.143 RESID 32 (K): N 124.870 124.870 119.762 5.108 RESID 32 (K): HA 4.120 4.120 3.852 0.268 RESID 32 (K): C 179.473 179.473 179.060 0.413 RESID 32 (K): CA 59.602 59.602 60.486 -0.884 RESID 32 (K): CB 31.416 31.416 31.773 -0.357 RESID 32 (K): H 9.111 9.111 8.205 0.906 RESID 33 (Q): N 121.397 121.397 119.096 2.301 RESID 33 (Q): HA 4.000 4.000 4.078 -0.078 RESID 33 (Q): C 177.006 177.006 178.671 -1.665 RESID 33 (Q): CA 58.446 58.446 58.637 -0.191 RESID 33 (Q): CB 28.050 28.050 28.260 -0.210 RESID 33 (Q): H 7.365 7.365 7.943 -0.578 RESID 34 (Y): N 122.884 122.884 121.010 1.874 RESID 34 (Y): HA 4.215 4.215 4.183 0.032 RESID 34 (Y): C 178.925 178.925 177.526 1.399 RESID 34 (Y): CA 61.675 61.675 61.518 0.157 RESID 34 (Y): CB 38.476 38.476 38.681 -0.204 RESID 34 (Y): H 8.214 8.214 8.350 -0.136 RESID 35 (A): N 124.451 124.451 120.785 3.666 RESID 35 (A): HA 3.764 3.764 3.892 -0.128 RESID 35 (A): C 179.253 179.253 179.543 -0.290 RESID 35 (A): CA 56.086 56.086 55.354 0.732 RESID 35 (A): CB 17.772 17.772 18.290 -0.518 RESID 35 (A): H 9.179 9.179 9.054 0.125 RESID 36 (N): N 119.417 119.417 116.808 2.609 RESID 36 (N): HA 4.398 4.398 4.482 -0.084 RESID 36 (N): C 179.283 179.283 177.971 1.312 RESID 36 (N): CA 56.772 56.772 55.974 0.798 RESID 36 (N): CB 38.714 38.714 38.573 0.141 RESID 36 (N): H 8.179 8.179 8.616 -0.437 RESID 37 (D): N 123.269 123.269 120.149 3.120 RESID 37 (D): HA 4.307 4.307 4.451 -0.144 RESID 37 (D): C 177.086 177.086 177.380 -0.294 RESID 37 (D): CA 56.751 56.751 56.352 0.399 RESID 37 (D): CB 39.832 39.832 40.799 -0.967 RESID 37 (D): H 8.909 8.909 8.150 0.759 RESID 38 (N): N 117.244 117.244 114.539 2.705 RESID 38 (N): HA 4.541 4.541 4.748 -0.207 RESID 38 (N): C 173.947 173.947 175.335 -1.388 RESID 38 (N): CA 53.606 53.606 53.041 0.564 RESID 38 (N): CB 39.856 39.856 39.291 0.565 RESID 38 (N): H 7.353 7.353 7.545 -0.192 RESID 39 (G): N 110.019 110.019 107.423 2.596 RESID 39 (G): C 174.061 174.061 173.967 0.094 RESID 39 (G): CA 46.675 46.675 45.422 1.252 RESID 39 (G): H 7.757 7.757 7.824 -0.067 RESID 40 (V): N 122.785 122.785 120.925 1.860 RESID 40 (V): HA 4.120 4.120 4.152 -0.032 RESID 40 (V): C 173.844 173.844 174.705 -0.861 RESID 40 (V): CA 61.669 61.669 61.993 -0.324 RESID 40 (V): CB 33.131 33.131 32.287 0.844 RESID 40 (V): H 8.053 8.053 7.863 0.190 RESID 41 (D): N 129.873 129.873 128.471 1.402 RESID 41 (D): HA 4.850 4.850 4.880 -0.030 RESID 41 (D): C 174.404 174.404 174.769 -0.365 RESID 41 (D): CA 52.471 52.471 53.562 -1.091 RESID 41 (D): CB 42.748 42.748 42.462 0.286 RESID 41 (D): H 8.613 8.613 8.471 0.142 RESID 42 (G): N 109.027 109.027 110.387 -1.360 RESID 42 (G): C 171.956 171.956 173.022 -1.066 RESID 42 (G): CA 45.188 45.188 44.526 0.661 RESID 42 (G): H 7.709 7.709 7.854 -0.145 RESID 43 (E): N 122.515 122.515 122.101 0.414 RESID 43 (E): HA 4.651 4.651 4.569 0.082 RESID 43 (E): C 176.951 176.951 176.245 0.706 RESID 43 (E): CA 55.444 55.444 55.179 0.265 RESID 43 (E): CB 31.302 31.302 30.742 0.560 RESID 43 (E): H 8.128 8.128 8.210 -0.082 RESID 44 (W): N 130.281 130.281 128.213 2.068 RESID 44 (W): HA 5.315 5.315 5.309 0.006 RESID 44 (W): C 176.970 176.970 177.240 -0.270 RESID 44 (W): CA 57.712 57.712 56.716 0.996 RESID 44 (W): CB 30.175 30.175 30.265 -0.090 RESID 44 (W): H 9.332 9.332 8.907 0.425 RESID 45 (T): N 116.562 116.562 114.128 2.434 RESID 45 (T): HA 4.778 4.778 4.916 -0.138 RESID 45 (T): C 172.631 172.631 172.622 0.009 RESID 45 (T): CA 60.375 60.375 60.295 0.080 RESID 45 (T): CB 72.084 72.084 71.563 0.521 RESID 45 (T): H 9.248 9.248 9.211 0.037 RESID 46 (Y): N 122.368 122.368 121.446 0.922 RESID 46 (Y): HA 4.957 4.957 5.051 -0.094 RESID 46 (Y): C 173.219 173.219 174.005 -0.786 RESID 46 (Y): CA 56.658 56.658 57.327 -0.669 RESID 46 (Y): CB 41.372 41.372 41.281 0.091 RESID 46 (Y): H 8.547 8.547 8.573 -0.026 RESID 47 (D): N 130.300 130.300 129.715 0.585 RESID 47 (D): HA 4.555 4.555 4.672 -0.117 RESID 47 (D): C 174.472 174.472 175.619 -1.147 RESID 47 (D): CA 51.645 51.645 53.199 -1.554 RESID 47 (D): CB 42.778 42.778 40.449 2.329 RESID 47 (D): H 7.651 7.651 8.758 -1.107 RESID 48 (D): N 126.643 126.643 124.439 2.204 RESID 48 (D): HA 4.007 4.007 3.640 0.367 RESID 48 (D): C 177.982 177.982 176.730 1.252 RESID 48 (D): CA 56.098 56.098 56.809 -0.711 RESID 48 (D): CB 41.645 41.645 40.729 0.916 RESID 48 (D): H 8.464 8.464 8.004 0.460 RESID 49 (A): N 121.761 121.761 120.986 0.775 RESID 49 (A): HA 4.046 4.046 4.039 0.007 RESID 49 (A): C 179.657 179.657 178.557 1.100 RESID 49 (A): CA 54.844 54.844 54.177 0.667 RESID 49 (A): CB 18.262 18.262 18.884 -0.623 RESID 49 (A): H 8.245 8.245 7.896 0.349 RESID 50 (T): N 104.981 104.981 111.074 -6.093 RESID 50 (T): HA 4.339 4.339 4.352 -0.013 RESID 50 (T): C 175.052 175.052 173.931 1.121 RESID 50 (T): CA 60.154 60.154 60.691 -0.537 RESID 50 (T): CB 69.939 69.939 69.498 0.441 RESID 50 (T): H 6.938 6.938 7.393 -0.455 RESID 51 (K): N 125.564 125.564 119.297 6.267 RESID 51 (K): HA 4.074 4.074 3.901 0.173 RESID 51 (K): C 174.849 174.849 175.014 -0.165 RESID 51 (K): CA 57.218 57.218 57.442 -0.224 RESID 51 (K): CB 30.143 30.143 29.900 0.243 RESID 51 (K): H 7.793 7.793 7.625 0.168 RESID 52 (T): N 112.674 112.674 114.107 -1.433 RESID 52 (T): HA 5.451 5.451 5.459 -0.008 RESID 52 (T): C 174.765 174.765 173.434 1.331 RESID 52 (T): CA 61.995 61.995 61.557 0.438 RESID 52 (T): CB 71.689 71.689 71.877 -0.188 RESID 52 (T): H 7.301 7.301 7.728 -0.427 RESID 53 (F): N 132.958 132.958 123.746 9.212 RESID 53 (F): HA 5.660 5.660 5.534 0.126 RESID 53 (F): C 174.538 174.538 175.365 -0.827 RESID 53 (F): CA 56.978 56.978 56.604 0.374 RESID 53 (F): CB 42.526 42.526 43.461 -0.934 RESID 53 (F): H 10.394 10.394 9.404 0.990 RESID 54 (T): N 118.915 118.915 117.744 1.171 RESID 54 (T): HA 5.153 5.153 5.103 0.050 RESID 54 (T): C 172.581 172.581 172.620 -0.039 RESID 54 (T): CA 61.341 61.341 61.495 -0.154 RESID 54 (T): CB 70.776 70.776 71.573 -0.797 RESID 54 (T): H 9.060 9.060 8.618 0.442 RESID 55 (V): N 125.336 125.336 127.251 -1.915 RESID 55 (V): HA 4.429 4.429 4.449 -0.020 RESID 55 (V): C 173.179 173.179 173.501 -0.322 RESID 55 (V): CA 57.851 57.851 58.818 -0.967 RESID 55 (V): CB 32.224 32.224 33.210 -0.986 RESID 55 (V): H 8.151 8.151 8.817 -0.666 RESID 56 (T): N 125.620 125.620 125.510 0.110 RESID 56 (T): HA 4.625 4.625 4.920 -0.295 RESID 56 (T): C 173.906 173.906 174.217 -0.311 RESID 56 (T): CA 61.253 61.253 61.440 -0.187 RESID 56 (T): CB 70.692 70.692 68.628 2.064 RESID 56 (T): H 8.330 8.330 8.642 -0.312 N HA C CA CB H RESID 3 (T): 1.482 0.057 0.025 -1.255 -0.093 -0.021 RESID 4 (Y): 2.581 -0.135 -0.608 -0.190 -0.945 -0.127 RESID 5 (K): 3.366 -0.226 -1.327 0.246 -1.547 -0.062 RESID 6 (L): 2.844 -0.166 0.133 -0.495 -2.989 -0.242 RESID 7 (I): 2.099 -0.295 0.190 -0.015 -1.164 0.109 RESID 8 (L): -1.831 0.096 -0.933 -0.202 0.409 -0.314 RESID 9 (N): 3.583 0.307 1.204 -1.194 -1.010 0.124 RESID 10 (G): 3.355 ----- -1.196 0.349 ----- -0.000 RESID 11 (K): 0.306 -0.241 0.979 1.332 -0.077 0.872 RESID 12 (T): -0.816 -0.079 -0.516 -1.104 -0.895 1.105 RESID 13 (L): 5.818 -0.258 -0.981 0.399 -1.966 -0.502 RESID 14 (K): 2.638 -0.074 0.880 -1.372 -0.552 -0.209 RESID 15 (G): 1.892 ----- -0.672 -0.523 ----- 0.052 RESID 16 (E): 0.907 0.073 -0.064 -0.880 0.086 0.077 RESID 17 (T): -0.280 -0.110 -0.455 0.380 -1.022 0.064 RESID 18 (T): -2.012 0.416 0.673 -1.462 1.122 -0.312 RESID 19 (T): -0.154 -0.033 -1.369 1.240 -0.343 0.176 RESID 20 (E): 0.718 0.603 1.047 -1.707 0.458 -0.635 RESID 21 (A): -2.302 0.090 0.774 0.881 1.514 0.201 RESID 22 (V): -2.425 0.265 -0.689 -0.779 -0.430 -0.135 RESID 23 (D): 1.332 -0.322 -1.314 -0.826 -1.524 -0.067 RESID 24 (A): -0.086 -0.180 0.832 -0.759 -1.279 -0.430 RESID 25 (A): 0.714 -0.051 1.625 -0.352 -0.139 -0.333 RESID 26 (T): 2.302 -0.154 -0.324 -0.054 -0.493 0.872 RESID 27 (A): 1.951 -0.568 -1.611 -0.129 -0.200 -0.813 RESID 28 (E): -0.065 -0.609 -1.396 0.173 0.018 0.075 RESID 29 (K): -0.635 -0.199 0.821 0.322 -0.245 -0.754 RESID 30 (V): 2.122 0.025 1.436 -0.797 -0.038 -0.589 RESID 31 (F): 4.100 0.462 0.197 -4.181 -0.463 -0.143 RESID 32 (K): 5.108 0.268 0.413 -0.884 -0.357 0.906 RESID 33 (Q): 2.301 -0.078 -1.665 -0.191 -0.210 -0.578 RESID 34 (Y): 1.874 0.032 1.399 0.157 -0.204 -0.136 RESID 35 (A): 3.666 -0.128 -0.290 0.732 -0.518 0.125 RESID 36 (N): 2.609 -0.084 1.312 0.798 0.141 -0.437 RESID 37 (D): 3.120 -0.144 -0.294 0.399 -0.967 0.759 RESID 38 (N): 2.705 -0.207 -1.388 0.564 0.565 -0.192 RESID 39 (G): 2.596 ----- 0.094 1.252 ----- -0.067 RESID 40 (V): 1.860 -0.032 -0.861 -0.324 0.844 0.190 RESID 41 (D): 1.402 -0.030 -0.365 -1.091 0.286 0.142 RESID 42 (G): -1.360 ----- -1.066 0.661 ----- -0.145 RESID 43 (E): 0.414 0.082 0.706 0.265 0.560 -0.082 RESID 44 (W): 2.068 0.006 -0.270 0.996 -0.090 0.425 RESID 45 (T): 2.434 -0.138 0.009 0.080 0.521 0.037 RESID 46 (Y): 0.922 -0.094 -0.786 -0.669 0.091 -0.026 RESID 47 (D): 0.585 -0.117 -1.147 -1.554 2.329 -1.107 RESID 48 (D): 2.204 0.367 1.252 -0.711 0.916 0.460 RESID 49 (A): 0.775 0.007 1.100 0.667 -0.623 0.349 RESID 50 (T): -6.093 -0.013 1.121 -0.537 0.441 -0.455 RESID 51 (K): 6.267 0.173 -0.165 -0.224 0.243 0.168 RESID 52 (T): -1.433 -0.008 1.331 0.438 -0.188 -0.427 RESID 53 (F): 9.212 0.126 -0.827 0.374 -0.934 0.990 RESID 54 (T): 1.171 0.050 -0.039 -0.154 -0.797 0.442 RESID 55 (V): -1.915 -0.020 -0.322 -0.967 -0.986 -0.666 RESID 56 (T): 0.110 -0.295 -0.311 -0.187 2.064 -0.312 DATA CS_STAT_INFO N RMS: 2.861 ppm Count: 55 Average Difference: -1.472 +/- 2.476 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 59 Average Difference: 0.030 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 0.920 ppm Count: 55 Average Difference: 0.071 +/- 0.926 ppm DATA CS_STAT_INFO CA RMS: 0.951 ppm Count: 55 Average Difference: 0.243 +/- 0.928 ppm DATA CS_STAT_INFO CB RMS: 0.962 ppm Count: 50 Average Difference: 0.214 +/- 0.947 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 55 Average Difference: 0.026 +/- 0.466 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.784 113.784 107.545 6.239 RESID 2 (G): C 171.605 171.605 171.850 -0.245 RESID 2 (G): CA 44.309 44.309 44.364 -0.055 RESID 2 (G): H 8.503 8.503 8.121 0.382 RESID 3 (T): N 118.175 118.175 116.668 1.507 RESID 3 (T): HA 4.847 4.847 4.516 0.331 RESID 3 (T): C 174.049 174.049 174.232 -0.183 RESID 3 (T): CA 62.606 62.606 63.218 -0.612 RESID 3 (T): CB 69.335 69.335 69.202 0.133 RESID 3 (T): H 8.120 8.120 8.149 -0.029 RESID 4 (Y): N 128.383 128.383 128.411 -0.028 RESID 4 (Y): HA 5.286 5.286 5.204 0.082 RESID 4 (Y): C 174.343 174.343 175.063 -0.720 RESID 4 (Y): CA 56.604 56.604 57.494 -0.890 RESID 4 (Y): CB 42.726 42.726 42.261 0.465 RESID 4 (Y): H 9.322 9.322 9.412 -0.090 RESID 5 (K): N 124.578 124.578 120.697 3.881 RESID 5 (K): HA 5.170 5.170 5.246 -0.076 RESID 5 (K): C 172.719 172.719 173.971 -1.252 RESID 5 (K): CA 54.879 54.879 54.510 0.369 RESID 5 (K): CB 35.767 35.767 37.242 -1.475 RESID 5 (K): H 9.119 9.119 9.158 -0.039 RESID 6 (L): N 128.438 128.438 125.069 3.369 RESID 6 (L): HA 4.861 4.861 4.928 -0.067 RESID 6 (L): C 174.539 174.539 174.547 -0.008 RESID 6 (L): CA 52.515 52.515 52.989 -0.474 RESID 6 (L): CB 42.445 42.445 45.864 -3.419 RESID 6 (L): H 8.571 8.571 8.874 -0.303 RESID 7 (I): N 128.107 128.107 125.349 2.758 RESID 7 (I): HA 4.248 4.248 4.499 -0.251 RESID 7 (I): C 174.648 174.648 174.393 0.255 RESID 7 (I): CA 60.133 60.133 60.256 -0.123 RESID 7 (I): CB 37.871 37.871 39.377 -1.506 RESID 7 (I): H 9.061 9.061 8.660 0.401 RESID 8 (L): N 127.513 127.513 129.621 -2.108 RESID 8 (L): HA 4.405 4.405 4.346 0.059 RESID 8 (L): C 174.761 174.761 175.551 -0.790 RESID 8 (L): CA 54.269 54.269 54.697 -0.428 RESID 8 (L): CB 41.895 41.895 41.708 0.187 RESID 8 (L): H 8.677 8.677 8.975 -0.298 RESID 9 (N): N 128.294 128.294 124.370 3.924 RESID 9 (N): HA 5.232 5.232 5.020 0.212 RESID 9 (N): C 175.764 175.764 174.595 1.169 RESID 9 (N): CA 50.764 50.764 51.661 -0.897 RESID 9 (N): CB 37.628 37.628 38.485 -0.857 RESID 9 (N): H 8.882 8.882 8.932 -0.050 RESID 10 (G): N 111.495 111.495 108.537 2.958 RESID 10 (G): C 173.460 173.460 174.336 -0.876 RESID 10 (G): CA 44.610 44.610 43.965 0.645 RESID 10 (G): H 7.891 7.891 8.318 -0.427 RESID 11 (K): N 122.984 122.984 119.655 3.329 RESID 11 (K): HA 4.013 4.013 4.085 -0.072 RESID 11 (K): C 178.927 178.927 178.504 0.423 RESID 11 (K): CA 58.952 58.952 58.762 0.190 RESID 11 (K): CB 32.461 32.461 32.314 0.147 RESID 11 (K): H 9.480 9.480 8.332 1.148 RESID 12 (T): N 110.265 110.265 109.218 1.047 RESID 12 (T): HA 4.339 4.339 4.341 -0.002 RESID 12 (T): C 173.729 173.729 174.582 -0.853 RESID 12 (T): CA 61.658 61.658 63.117 -1.458 RESID 12 (T): CB 69.583 69.583 70.105 -0.522 RESID 12 (T): H 8.793 8.793 8.011 0.782 RESID 13 (L): N 127.370 127.370 122.750 4.620 RESID 13 (L): HA 4.410 4.410 4.701 -0.291 RESID 13 (L): C 173.266 173.266 174.717 -1.451 RESID 13 (L): CA 54.964 54.964 54.513 0.451 RESID 13 (L): CB 43.175 43.175 44.710 -1.535 RESID 13 (L): H 7.334 7.334 7.712 -0.378 RESID 14 (K): N 125.672 125.672 124.048 1.624 RESID 14 (K): HA 5.119 5.119 5.234 -0.115 RESID 14 (K): C 176.389 176.389 175.839 0.550 RESID 14 (K): CA 53.488 53.488 54.984 -1.496 RESID 14 (K): CB 34.608 34.608 35.312 -0.704 RESID 14 (K): H 8.099 8.099 8.513 -0.414 RESID 15 (G): N 111.175 111.175 109.187 1.988 RESID 15 (G): C 171.249 171.249 171.898 -0.649 RESID 15 (G): CA 44.939 44.939 45.791 -0.852 RESID 15 (G): H 8.389 8.389 8.508 -0.119 RESID 16 (E): N 120.505 120.505 119.297 1.208 RESID 16 (E): HA 5.555 5.555 5.395 0.160 RESID 16 (E): C 175.207 175.207 175.515 -0.308 RESID 16 (E): CA 54.559 54.559 55.440 -0.881 RESID 16 (E): CB 33.709 33.709 34.171 -0.462 RESID 16 (E): H 8.386 8.386 8.519 -0.133 RESID 17 (T): N 117.606 117.606 115.963 1.643 RESID 17 (T): HA 4.676 4.676 4.815 -0.139 RESID 17 (T): C 171.917 171.917 172.402 -0.485 RESID 17 (T): CA 60.430 60.430 60.784 -0.354 RESID 17 (T): CB 69.220 69.220 69.986 -0.766 RESID 17 (T): H 8.668 8.668 8.558 0.110 RESID 18 (T): N 113.479 113.479 115.444 -1.965 RESID 18 (T): HA 5.815 5.815 5.431 0.384 RESID 18 (T): C 174.014 174.014 173.380 0.634 RESID 18 (T): CA 59.603 59.603 60.321 -0.718 RESID 18 (T): CB 73.088 73.088 72.005 1.083 RESID 18 (T): H 7.996 7.996 8.294 -0.298 RESID 19 (T): N 116.681 116.681 116.493 0.188 RESID 19 (T): HA 4.649 4.649 4.764 -0.116 RESID 19 (T): C 171.167 171.167 172.525 -1.358 RESID 19 (T): CA 62.188 62.188 61.327 0.861 RESID 19 (T): CB 69.872 69.872 71.128 -1.256 RESID 19 (T): H 9.066 9.066 9.137 -0.071 RESID 20 (E): N 126.457 126.457 127.483 -1.026 RESID 20 (E): HA 5.554 5.554 5.006 0.547 RESID 20 (E): C 176.357 176.357 175.463 0.894 RESID 20 (E): CA 54.542 54.542 55.869 -1.327 RESID 20 (E): CB 30.996 30.996 30.300 0.696 RESID 20 (E): H 7.960 7.960 8.650 -0.690 RESID 21 (A): N 126.807 126.807 128.667 -1.860 RESID 21 (A): HA 4.836 4.836 4.727 0.109 RESID 21 (A): C 177.348 177.348 177.480 -0.132 RESID 21 (A): CA 51.360 51.360 50.710 0.650 RESID 21 (A): CB 23.609 23.609 21.749 1.860 RESID 21 (A): H 9.244 9.244 8.144 1.100 RESID 22 (V): N 117.285 117.285 117.455 -0.170 RESID 22 (V): HA 4.191 4.191 3.899 0.292 RESID 22 (V): C 174.710 174.710 175.605 -0.895 RESID 22 (V): CA 63.252 63.252 64.013 -0.761 RESID 22 (V): CB 32.019 32.019 32.036 -0.017 RESID 22 (V): H 8.552 8.552 8.566 -0.014 RESID 23 (D): N 116.261 116.261 113.623 2.638 RESID 23 (D): HA 4.595 4.595 4.849 -0.254 RESID 23 (D): C 174.498 174.498 176.012 -1.514 RESID 23 (D): CA 52.285 52.285 52.529 -0.244 RESID 23 (D): CB 41.722 41.722 42.179 -0.457 RESID 23 (D): H 7.240 7.240 7.604 -0.364 RESID 24 (A): N 122.884 122.884 121.753 1.131 RESID 24 (A): HA 3.375 3.375 3.753 -0.378 RESID 24 (A): C 179.088 179.088 178.713 0.375 RESID 24 (A): CA 54.461 54.461 54.807 -0.346 RESID 24 (A): CB 17.338 17.338 18.392 -1.054 RESID 24 (A): H 8.343 8.343 8.796 -0.453 RESID 25 (A): N 122.133 122.133 122.920 -0.787 RESID 25 (A): HA 3.913 3.913 3.921 -0.008 RESID 25 (A): C 180.786 180.786 179.208 1.578 RESID 25 (A): CA 54.583 54.583 54.844 -0.261 RESID 25 (A): CB 17.785 17.785 18.059 -0.274 RESID 25 (A): H 8.016 8.016 7.881 0.135 RESID 26 (T): N 118.229 118.229 115.358 2.871 RESID 26 (T): HA 3.646 3.646 3.763 -0.117 RESID 26 (T): C 176.033 176.033 176.393 -0.360 RESID 26 (T): CA 66.682 66.682 66.661 0.021 RESID 26 (T): CB 67.741 67.741 68.431 -0.690 RESID 26 (T): H 8.287 8.287 8.544 -0.257 RESID 27 (A): N 125.565 125.565 123.440 2.125 RESID 27 (A): HA 3.037 3.037 3.513 -0.476 RESID 27 (A): C 177.035 177.035 178.721 -1.686 RESID 27 (A): CA 54.653 54.653 55.022 -0.369 RESID 27 (A): CB 17.244 17.244 17.422 -0.179 RESID 27 (A): H 7.025 7.025 7.972 -0.947 RESID 28 (E): N 118.532 118.532 118.596 -0.064 RESID 28 (E): HA 2.574 2.574 3.218 -0.644 RESID 28 (E): C 177.249 177.249 178.889 -1.640 RESID 28 (E): CA 59.465 59.465 59.398 0.067 RESID 28 (E): CB 29.046 29.046 29.354 -0.308 RESID 28 (E): H 8.355 8.355 8.189 0.166 RESID 29 (K): N 118.398 118.398 119.108 -0.710 RESID 29 (K): HA 3.672 3.672 3.865 -0.193 RESID 29 (K): C 179.920 179.920 178.971 0.949 RESID 29 (K): CA 59.574 59.574 59.341 0.233 RESID 29 (K): CB 32.200 32.200 32.422 -0.222 RESID 29 (K): H 6.909 6.909 7.750 -0.841 RESID 30 (V): N 122.487 122.487 120.046 2.441 RESID 30 (V): HA 3.570 3.570 3.546 0.024 RESID 30 (V): C 179.706 179.706 178.267 1.439 RESID 30 (V): CA 65.767 65.767 66.529 -0.763 RESID 30 (V): CB 31.583 31.583 30.994 0.589 RESID 30 (V): H 7.234 7.234 7.948 -0.714 RESID 31 (F): N 122.583 122.583 118.185 4.398 RESID 31 (F): HA 4.729 4.729 4.193 0.536 RESID 31 (F): C 178.275 178.275 178.125 0.150 RESID 31 (F): CA 56.017 56.017 61.302 -5.285 RESID 31 (F): CB 37.205 37.205 37.480 -0.275 RESID 31 (F): H 8.433 8.433 8.402 0.031 RESID 32 (K): N 124.870 124.870 119.785 5.085 RESID 32 (K): HA 4.120 4.120 3.637 0.483 RESID 32 (K): C 179.473 179.473 178.961 0.512 RESID 32 (K): CA 59.602 59.602 60.333 -0.731 RESID 32 (K): CB 31.416 31.416 31.715 -0.299 RESID 32 (K): H 9.111 9.111 8.057 1.054 RESID 33 (Q): N 121.397 121.397 118.817 2.580 RESID 33 (Q): HA 4.000 4.000 4.056 -0.056 RESID 33 (Q): C 177.006 177.006 178.641 -1.635 RESID 33 (Q): CA 58.446 58.446 58.572 -0.126 RESID 33 (Q): CB 28.050 28.050 28.222 -0.172 RESID 33 (Q): H 7.365 7.365 8.078 -0.713 RESID 34 (Y): N 122.884 122.884 120.786 2.098 RESID 34 (Y): HA 4.215 4.215 4.170 0.045 RESID 34 (Y): C 178.925 178.925 177.518 1.407 RESID 34 (Y): CA 61.675 61.675 61.511 0.164 RESID 34 (Y): CB 38.476 38.476 38.593 -0.117 RESID 34 (Y): H 8.214 8.214 8.284 -0.070 RESID 35 (A): N 124.451 124.451 120.883 3.568 RESID 35 (A): HA 3.764 3.764 3.953 -0.189 RESID 35 (A): C 179.253 179.253 179.497 -0.244 RESID 35 (A): CA 56.086 56.086 55.283 0.803 RESID 35 (A): CB 17.772 17.772 18.391 -0.619 RESID 35 (A): H 9.179 9.179 9.006 0.173 RESID 36 (N): N 119.417 119.417 116.452 2.965 RESID 36 (N): HA 4.398 4.398 4.530 -0.132 RESID 36 (N): C 179.283 179.283 177.179 2.104 RESID 36 (N): CA 56.772 56.772 56.018 0.754 RESID 36 (N): CB 38.714 38.714 38.619 0.095 RESID 36 (N): H 8.179 8.179 8.634 -0.455 RESID 37 (D): N 123.269 123.269 119.886 3.383 RESID 37 (D): HA 4.307 4.307 4.401 -0.094 RESID 37 (D): C 177.086 177.086 177.638 -0.552 RESID 37 (D): CA 56.751 56.751 56.515 0.236 RESID 37 (D): CB 39.832 39.832 40.695 -0.863 RESID 37 (D): H 8.909 8.909 8.017 0.892 RESID 38 (N): N 117.244 117.244 116.040 1.204 RESID 38 (N): HA 4.541 4.541 4.610 -0.069 RESID 38 (N): C 173.947 173.947 175.409 -1.462 RESID 38 (N): CA 53.606 53.606 53.221 0.385 RESID 38 (N): CB 39.856 39.856 38.809 1.047 RESID 38 (N): H 7.353 7.353 7.623 -0.270 RESID 39 (G): N 110.019 110.019 107.855 2.164 RESID 39 (G): C 174.061 174.061 173.912 0.149 RESID 39 (G): CA 46.675 46.675 45.450 1.224 RESID 39 (G): H 7.757 7.757 7.816 -0.059 RESID 40 (V): N 122.785 122.785 120.659 2.126 RESID 40 (V): HA 4.120 4.120 4.094 0.026 RESID 40 (V): C 173.844 173.844 174.673 -0.829 RESID 40 (V): CA 61.669 61.669 61.215 0.453 RESID 40 (V): CB 33.131 33.131 31.904 1.227 RESID 40 (V): H 8.053 8.053 7.986 0.067 RESID 41 (D): N 129.873 129.873 128.394 1.479 RESID 41 (D): HA 4.850 4.850 4.973 -0.123 RESID 41 (D): C 174.404 174.404 175.394 -0.990 RESID 41 (D): CA 52.471 52.471 54.032 -1.561 RESID 41 (D): CB 42.748 42.748 43.132 -0.384 RESID 41 (D): H 8.613 8.613 8.291 0.322 RESID 42 (G): N 109.027 109.027 110.515 -1.488 RESID 42 (G): C 171.956 171.956 173.460 -1.504 RESID 42 (G): CA 45.188 45.188 44.006 1.182 RESID 42 (G): H 7.709 7.709 7.763 -0.054 RESID 43 (E): N 122.515 122.515 122.246 0.269 RESID 43 (E): HA 4.651 4.651 4.587 0.064 RESID 43 (E): C 176.951 176.951 176.117 0.834 RESID 43 (E): CA 55.444 55.444 55.062 0.382 RESID 43 (E): CB 31.302 31.302 30.760 0.542 RESID 43 (E): H 8.128 8.128 8.300 -0.172 RESID 44 (W): N 130.281 130.281 127.513 2.768 RESID 44 (W): HA 5.315 5.315 5.089 0.226 RESID 44 (W): C 176.970 176.970 176.979 -0.009 RESID 44 (W): CA 57.712 57.712 56.947 0.765 RESID 44 (W): CB 30.175 30.175 30.236 -0.061 RESID 44 (W): H 9.332 9.332 8.957 0.375 RESID 45 (T): N 116.562 116.562 115.071 1.491 RESID 45 (T): HA 4.778 4.778 4.769 0.009 RESID 45 (T): C 172.631 172.631 172.790 -0.159 RESID 45 (T): CA 60.375 60.375 60.255 0.120 RESID 45 (T): CB 72.084 72.084 71.463 0.621 RESID 45 (T): H 9.248 9.248 8.859 0.389 RESID 46 (Y): N 122.368 122.368 119.856 2.512 RESID 46 (Y): HA 4.957 4.957 4.759 0.198 RESID 46 (Y): C 173.219 173.219 173.841 -0.622 RESID 46 (Y): CA 56.658 56.658 57.575 -0.917 RESID 46 (Y): CB 41.372 41.372 41.194 0.178 RESID 46 (Y): H 8.547 8.547 8.412 0.135 RESID 47 (D): N 130.300 130.300 129.404 0.896 RESID 47 (D): HA 4.555 4.555 4.644 -0.089 RESID 47 (D): C 174.472 174.472 175.428 -0.956 RESID 47 (D): CA 51.645 51.645 53.319 -1.674 RESID 47 (D): CB 42.778 42.778 40.707 2.071 RESID 47 (D): H 7.651 7.651 8.647 -0.996 RESID 48 (D): N 126.643 126.643 124.067 2.576 RESID 48 (D): HA 4.007 4.007 3.562 0.445 RESID 48 (D): C 177.982 177.982 177.348 0.634 RESID 48 (D): CA 56.098 56.098 56.699 -0.601 RESID 48 (D): CB 41.645 41.645 40.544 1.101 RESID 48 (D): H 8.464 8.464 7.933 0.531 RESID 49 (A): N 121.761 121.761 120.424 1.337 RESID 49 (A): HA 4.046 4.046 4.068 -0.022 RESID 49 (A): C 179.657 179.657 178.480 1.177 RESID 49 (A): CA 54.844 54.844 54.346 0.498 RESID 49 (A): CB 18.262 18.262 18.718 -0.456 RESID 49 (A): H 8.245 8.245 8.002 0.243 RESID 50 (T): N 104.981 104.981 109.098 -4.117 RESID 50 (T): HA 4.339 4.339 4.360 -0.021 RESID 50 (T): C 175.052 175.052 173.402 1.650 RESID 50 (T): CA 60.154 60.154 61.224 -1.070 RESID 50 (T): CB 69.939 69.939 69.205 0.734 RESID 50 (T): H 6.938 6.938 7.464 -0.526 RESID 51 (K): N 125.564 125.564 118.804 6.760 RESID 51 (K): HA 4.074 4.074 3.966 0.108 RESID 51 (K): C 174.849 174.849 175.147 -0.298 RESID 51 (K): CA 57.218 57.218 57.532 -0.314 RESID 51 (K): CB 30.143 30.143 30.269 -0.126 RESID 51 (K): H 7.793 7.793 7.689 0.104 RESID 52 (T): N 112.674 112.674 115.125 -2.451 RESID 52 (T): HA 5.451 5.451 5.561 -0.110 RESID 52 (T): C 174.765 174.765 174.043 0.722 RESID 52 (T): CA 61.995 61.995 61.936 0.059 RESID 52 (T): CB 71.689 71.689 70.688 1.001 RESID 52 (T): H 7.301 7.301 7.526 -0.225 RESID 53 (F): N 132.958 132.958 126.537 6.421 RESID 53 (F): HA 5.660 5.660 5.229 0.431 RESID 53 (F): C 174.538 174.538 175.457 -0.919 RESID 53 (F): CA 56.978 56.978 56.082 0.896 RESID 53 (F): CB 42.526 42.526 41.643 0.883 RESID 53 (F): H 10.394 10.394 9.473 0.921 RESID 54 (T): N 118.915 118.915 118.014 0.901 RESID 54 (T): HA 5.153 5.153 4.837 0.316 RESID 54 (T): C 172.581 172.581 172.904 -0.323 RESID 54 (T): CA 61.341 61.341 62.152 -0.811 RESID 54 (T): CB 70.776 70.776 70.781 -0.005 RESID 54 (T): H 9.060 9.060 8.503 0.557 RESID 55 (V): N 125.336 125.336 129.099 -3.763 RESID 55 (V): HA 4.429 4.429 4.087 0.342 RESID 55 (V): C 173.179 173.179 173.584 -0.405 RESID 55 (V): CA 57.851 57.851 59.271 -1.420 RESID 55 (V): CB 32.224 32.224 32.685 -0.461 RESID 55 (V): H 8.151 8.151 8.998 -0.847 RESID 56 (T): N 125.620 125.620 126.677 -1.057 RESID 56 (T): HA 4.625 4.625 4.933 -0.308 RESID 56 (T): C 173.906 173.906 174.159 -0.253 RESID 56 (T): CA 61.253 61.253 61.428 -0.175 RESID 56 (T): CB 70.692 70.692 68.563 2.129 RESID 56 (T): H 8.330 8.330 8.628 -0.298 N HA C CA CB H RESID 3 (T): 1.507 0.331 -0.183 -0.612 0.133 -0.029 RESID 4 (Y): -0.028 0.082 -0.720 -0.890 0.465 -0.090 RESID 5 (K): 3.881 -0.076 -1.252 0.369 -1.475 -0.039 RESID 6 (L): 3.369 -0.067 -0.008 -0.474 -3.419 -0.303 RESID 7 (I): 2.758 -0.251 0.255 -0.123 -1.506 0.401 RESID 8 (L): -2.108 0.059 -0.790 -0.428 0.187 -0.298 RESID 9 (N): 3.924 0.212 1.169 -0.897 -0.857 -0.050 RESID 10 (G): 2.958 ----- -0.876 0.645 ----- -0.427 RESID 11 (K): 3.329 -0.072 0.423 0.190 0.147 1.148 RESID 12 (T): 1.047 -0.002 -0.853 -1.458 -0.522 0.782 RESID 13 (L): 4.620 -0.291 -1.451 0.451 -1.535 -0.378 RESID 14 (K): 1.624 -0.115 0.550 -1.496 -0.704 -0.414 RESID 15 (G): 1.988 ----- -0.649 -0.852 ----- -0.119 RESID 16 (E): 1.208 0.160 -0.308 -0.881 -0.462 -0.133 RESID 17 (T): 1.643 -0.139 -0.485 -0.354 -0.766 0.110 RESID 18 (T): -1.965 0.384 0.634 -0.718 1.083 -0.298 RESID 19 (T): 0.188 -0.116 -1.358 0.861 -1.256 -0.071 RESID 20 (E): -1.026 0.547 0.894 -1.327 0.696 -0.690 RESID 21 (A): -1.860 0.109 -0.132 0.650 1.860 1.100 RESID 22 (V): -0.170 0.292 -0.895 -0.761 -0.017 -0.014 RESID 23 (D): 2.638 -0.254 -1.514 -0.244 -0.457 -0.364 RESID 24 (A): 1.131 -0.378 0.375 -0.346 -1.054 -0.453 RESID 25 (A): -0.787 -0.008 1.578 -0.261 -0.274 0.135 RESID 26 (T): 2.871 -0.117 -0.360 0.021 -0.690 -0.257 RESID 27 (A): 2.125 -0.476 -1.686 -0.369 -0.179 -0.947 RESID 28 (E): -0.064 -0.644 -1.640 0.067 -0.308 0.166 RESID 29 (K): -0.710 -0.193 0.949 0.233 -0.222 -0.841 RESID 30 (V): 2.441 0.024 1.439 -0.763 0.589 -0.714 RESID 31 (F): 4.398 0.536 0.150 -5.285 -0.275 0.031 RESID 32 (K): 5.085 0.483 0.512 -0.731 -0.299 1.054 RESID 33 (Q): 2.580 -0.056 -1.635 -0.126 -0.172 -0.713 RESID 34 (Y): 2.098 0.045 1.407 0.164 -0.117 -0.070 RESID 35 (A): 3.568 -0.189 -0.244 0.803 -0.619 0.173 RESID 36 (N): 2.965 -0.132 2.104 0.754 0.095 -0.455 RESID 37 (D): 3.383 -0.094 -0.552 0.236 -0.863 0.892 RESID 38 (N): 1.204 -0.069 -1.462 0.385 1.047 -0.270 RESID 39 (G): 2.164 ----- 0.149 1.224 ----- -0.059 RESID 40 (V): 2.126 0.026 -0.829 0.453 1.227 0.067 RESID 41 (D): 1.479 -0.123 -0.990 -1.561 -0.384 0.322 RESID 42 (G): -1.488 ----- -1.504 1.182 ----- -0.054 RESID 43 (E): 0.269 0.064 0.834 0.382 0.542 -0.172 RESID 44 (W): 2.768 0.226 -0.009 0.765 -0.061 0.375 RESID 45 (T): 1.491 0.009 -0.159 0.120 0.621 0.389 RESID 46 (Y): 2.512 0.198 -0.622 -0.917 0.178 0.135 RESID 47 (D): 0.896 -0.089 -0.956 -1.674 2.071 -0.996 RESID 48 (D): 2.576 0.445 0.634 -0.601 1.101 0.531 RESID 49 (A): 1.337 -0.022 1.177 0.498 -0.456 0.243 RESID 50 (T): -4.117 -0.021 1.650 -1.070 0.734 -0.526 RESID 51 (K): 6.760 0.108 -0.298 -0.314 -0.126 0.104 RESID 52 (T): -2.451 -0.110 0.722 0.059 1.001 -0.225 RESID 53 (F): 6.421 0.431 -0.919 0.896 0.883 0.921 RESID 54 (T): 0.901 0.316 -0.323 -0.811 -0.005 0.557 RESID 55 (V): -3.763 0.342 -0.405 -1.420 -0.461 -0.847 RESID 56 (T): -1.057 -0.308 -0.253 -0.175 2.129 -0.298 DATA CS_STAT_INFO N RMS: 2.830 ppm Count: 55 Average Difference: -1.580 +/- 2.369 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 59 Average Difference: -0.024 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.959 ppm Count: 55 Average Difference: 0.163 +/- 0.954 ppm DATA CS_STAT_INFO CA RMS: 1.040 ppm Count: 55 Average Difference: 0.302 +/- 1.004 ppm DATA CS_STAT_INFO CB RMS: 0.977 ppm Count: 50 Average Difference: 0.055 +/- 0.986 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 55 Average Difference: 0.029 +/- 0.511 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.784 113.784 107.286 6.498 RESID 2 (G): C 171.605 171.605 171.859 -0.254 RESID 2 (G): CA 44.309 44.309 44.523 -0.214 RESID 2 (G): H 8.503 8.503 8.159 0.344 RESID 3 (T): N 118.175 118.175 116.727 1.448 RESID 3 (T): HA 4.847 4.847 4.607 0.240 RESID 3 (T): C 174.049 174.049 173.772 0.277 RESID 3 (T): CA 62.606 62.606 62.530 0.076 RESID 3 (T): CB 69.335 69.335 69.549 -0.214 RESID 3 (T): H 8.120 8.120 8.162 -0.042 RESID 4 (Y): N 128.383 128.383 126.511 1.872 RESID 4 (Y): HA 5.286 5.286 5.470 -0.184 RESID 4 (Y): C 174.343 174.343 175.087 -0.744 RESID 4 (Y): CA 56.604 56.604 57.145 -0.541 RESID 4 (Y): CB 42.726 42.726 41.993 0.733 RESID 4 (Y): H 9.322 9.322 9.316 0.006 RESID 5 (K): N 124.578 124.578 121.167 3.411 RESID 5 (K): HA 5.170 5.170 5.369 -0.199 RESID 5 (K): C 172.719 172.719 174.244 -1.525 RESID 5 (K): CA 54.879 54.879 54.569 0.310 RESID 5 (K): CB 35.767 35.767 37.089 -1.321 RESID 5 (K): H 9.119 9.119 9.022 0.097 RESID 6 (L): N 128.438 128.438 125.526 2.912 RESID 6 (L): HA 4.861 4.861 5.002 -0.141 RESID 6 (L): C 174.539 174.539 174.375 0.164 RESID 6 (L): CA 52.515 52.515 53.029 -0.514 RESID 6 (L): CB 42.445 42.445 45.399 -2.954 RESID 6 (L): H 8.571 8.571 8.869 -0.298 RESID 7 (I): N 128.107 128.107 125.642 2.465 RESID 7 (I): HA 4.248 4.248 4.488 -0.240 RESID 7 (I): C 174.648 174.648 174.397 0.251 RESID 7 (I): CA 60.133 60.133 60.237 -0.104 RESID 7 (I): CB 37.871 37.871 39.200 -1.329 RESID 7 (I): H 9.061 9.061 8.918 0.143 RESID 8 (L): N 127.513 127.513 129.532 -2.019 RESID 8 (L): HA 4.405 4.405 4.281 0.124 RESID 8 (L): C 174.761 174.761 175.577 -0.816 RESID 8 (L): CA 54.269 54.269 54.611 -0.342 RESID 8 (L): CB 41.895 41.895 41.384 0.511 RESID 8 (L): H 8.677 8.677 9.109 -0.432 RESID 9 (N): N 128.294 128.294 124.510 3.784 RESID 9 (N): HA 5.232 5.232 4.972 0.260 RESID 9 (N): C 175.764 175.764 174.599 1.165 RESID 9 (N): CA 50.764 50.764 51.667 -0.903 RESID 9 (N): CB 37.628 37.628 38.182 -0.555 RESID 9 (N): H 8.882 8.882 8.608 0.274 RESID 10 (G): N 111.495 111.495 108.260 3.235 RESID 10 (G): C 173.460 173.460 173.700 -0.240 RESID 10 (G): CA 44.610 44.610 44.052 0.558 RESID 10 (G): H 7.891 7.891 7.826 0.065 RESID 11 (K): N 122.984 122.984 120.611 2.373 RESID 11 (K): HA 4.013 4.013 4.211 -0.198 RESID 11 (K): C 178.927 178.927 178.091 0.836 RESID 11 (K): CA 58.952 58.952 58.158 0.794 RESID 11 (K): CB 32.461 32.461 32.561 -0.100 RESID 11 (K): H 9.480 9.480 8.565 0.915 RESID 12 (T): N 110.265 110.265 109.183 1.082 RESID 12 (T): HA 4.339 4.339 4.404 -0.065 RESID 12 (T): C 173.729 173.729 174.504 -0.775 RESID 12 (T): CA 61.658 61.658 62.185 -0.527 RESID 12 (T): CB 69.583 69.583 70.562 -0.979 RESID 12 (T): H 8.793 8.793 7.625 1.168 RESID 13 (L): N 127.370 127.370 121.153 6.217 RESID 13 (L): HA 4.410 4.410 4.633 -0.223 RESID 13 (L): C 173.266 173.266 174.202 -0.936 RESID 13 (L): CA 54.964 54.964 54.514 0.450 RESID 13 (L): CB 43.175 43.175 45.313 -2.138 RESID 13 (L): H 7.334 7.334 7.945 -0.611 RESID 14 (K): N 125.672 125.672 121.791 3.881 RESID 14 (K): HA 5.119 5.119 5.095 0.024 RESID 14 (K): C 176.389 176.389 175.332 1.057 RESID 14 (K): CA 53.488 53.488 54.917 -1.429 RESID 14 (K): CB 34.608 34.608 35.578 -0.970 RESID 14 (K): H 8.099 8.099 8.253 -0.154 RESID 15 (G): N 111.175 111.175 108.302 2.873 RESID 15 (G): C 171.249 171.249 171.854 -0.605 RESID 15 (G): CA 44.939 44.939 45.697 -0.758 RESID 15 (G): H 8.389 8.389 8.281 0.108 RESID 16 (E): N 120.505 120.505 119.879 0.626 RESID 16 (E): HA 5.555 5.555 5.500 0.055 RESID 16 (E): C 175.207 175.207 175.355 -0.148 RESID 16 (E): CA 54.559 54.559 55.193 -0.634 RESID 16 (E): CB 33.709 33.709 33.811 -0.102 RESID 16 (E): H 8.386 8.386 8.418 -0.032 RESID 17 (T): N 117.606 117.606 116.932 0.674 RESID 17 (T): HA 4.676 4.676 4.644 0.032 RESID 17 (T): C 171.917 171.917 172.279 -0.362 RESID 17 (T): CA 60.430 60.430 60.709 -0.279 RESID 17 (T): CB 69.220 69.220 70.078 -0.858 RESID 17 (T): H 8.668 8.668 8.506 0.162 RESID 18 (T): N 113.479 113.479 117.141 -3.662 RESID 18 (T): HA 5.815 5.815 5.451 0.364 RESID 18 (T): C 174.014 174.014 173.678 0.336 RESID 18 (T): CA 59.603 59.603 60.688 -1.085 RESID 18 (T): CB 73.088 73.088 71.745 1.343 RESID 18 (T): H 7.996 7.996 8.335 -0.339 RESID 19 (T): N 116.681 116.681 117.549 -0.868 RESID 19 (T): HA 4.649 4.649 4.796 -0.147 RESID 19 (T): C 171.167 171.167 172.319 -1.152 RESID 19 (T): CA 62.188 62.188 60.921 1.267 RESID 19 (T): CB 69.872 69.872 70.227 -0.355 RESID 19 (T): H 9.066 9.066 9.124 -0.058 RESID 20 (E): N 126.457 126.457 125.301 1.156 RESID 20 (E): HA 5.554 5.554 5.097 0.457 RESID 20 (E): C 176.357 176.357 175.252 1.105 RESID 20 (E): CA 54.542 54.542 56.043 -1.501 RESID 20 (E): CB 30.996 30.996 31.014 -0.018 RESID 20 (E): H 7.960 7.960 8.562 -0.602 RESID 21 (A): N 126.807 126.807 128.171 -1.364 RESID 21 (A): HA 4.836 4.836 4.780 0.056 RESID 21 (A): C 177.348 177.348 176.364 0.984 RESID 21 (A): CA 51.360 51.360 50.524 0.836 RESID 21 (A): CB 23.609 23.609 22.150 1.459 RESID 21 (A): H 9.244 9.244 8.609 0.635 RESID 22 (V): N 117.285 117.285 119.916 -2.631 RESID 22 (V): HA 4.191 4.191 3.937 0.254 RESID 22 (V): C 174.710 174.710 175.127 -0.417 RESID 22 (V): CA 63.252 63.252 64.088 -0.836 RESID 22 (V): CB 32.019 32.019 32.219 -0.200 RESID 22 (V): H 8.552 8.552 8.829 -0.277 RESID 23 (D): N 116.261 116.261 114.740 1.521 RESID 23 (D): HA 4.595 4.595 4.935 -0.340 RESID 23 (D): C 174.498 174.498 175.728 -1.230 RESID 23 (D): CA 52.285 52.285 53.306 -1.021 RESID 23 (D): CB 41.722 41.722 42.872 -1.150 RESID 23 (D): H 7.240 7.240 7.783 -0.543 RESID 24 (A): N 122.884 122.884 123.280 -0.396 RESID 24 (A): HA 3.375 3.375 3.656 -0.281 RESID 24 (A): C 179.088 179.088 178.290 0.798 RESID 24 (A): CA 54.461 54.461 55.371 -0.910 RESID 24 (A): CB 17.338 17.338 18.578 -1.240 RESID 24 (A): H 8.343 8.343 8.747 -0.404 RESID 25 (A): N 122.133 122.133 121.309 0.824 RESID 25 (A): HA 3.913 3.913 3.874 0.039 RESID 25 (A): C 180.786 180.786 179.220 1.566 RESID 25 (A): CA 54.583 54.583 55.094 -0.512 RESID 25 (A): CB 17.785 17.785 17.692 0.093 RESID 25 (A): H 8.016 8.016 8.343 -0.327 RESID 26 (T): N 118.229 118.229 116.089 2.140 RESID 26 (T): HA 3.646 3.646 3.793 -0.147 RESID 26 (T): C 176.033 176.033 176.270 -0.237 RESID 26 (T): CA 66.682 66.682 66.815 -0.133 RESID 26 (T): CB 67.741 67.741 68.233 -0.492 RESID 26 (T): H 8.287 8.287 7.482 0.805 RESID 27 (A): N 125.565 125.565 123.466 2.099 RESID 27 (A): HA 3.037 3.037 3.458 -0.421 RESID 27 (A): C 177.035 177.035 178.661 -1.626 RESID 27 (A): CA 54.653 54.653 54.862 -0.209 RESID 27 (A): CB 17.244 17.244 17.327 -0.083 RESID 27 (A): H 7.025 7.025 7.688 -0.663 RESID 28 (E): N 118.532 118.532 117.756 0.776 RESID 28 (E): HA 2.574 2.574 3.311 -0.737 RESID 28 (E): C 177.249 177.249 178.811 -1.562 RESID 28 (E): CA 59.465 59.465 59.107 0.358 RESID 28 (E): CB 29.046 29.046 29.205 -0.159 RESID 28 (E): H 8.355 8.355 8.140 0.215 RESID 29 (K): N 118.398 118.398 119.803 -1.405 RESID 29 (K): HA 3.672 3.672 3.886 -0.214 RESID 29 (K): C 179.920 179.920 178.996 0.924 RESID 29 (K): CA 59.574 59.574 59.395 0.179 RESID 29 (K): CB 32.200 32.200 32.458 -0.258 RESID 29 (K): H 6.909 6.909 7.718 -0.809 RESID 30 (V): N 122.487 122.487 120.180 2.307 RESID 30 (V): HA 3.570 3.570 3.621 -0.051 RESID 30 (V): C 179.706 179.706 178.443 1.263 RESID 30 (V): CA 65.767 65.767 66.622 -0.855 RESID 30 (V): CB 31.583 31.583 31.099 0.484 RESID 30 (V): H 7.234 7.234 8.188 -0.954 RESID 31 (F): N 122.583 122.583 118.479 4.104 RESID 31 (F): HA 4.729 4.729 4.290 0.440 RESID 31 (F): C 178.275 178.275 178.183 0.092 RESID 31 (F): CA 56.017 56.017 60.257 -4.240 RESID 31 (F): CB 37.205 37.205 37.411 -0.206 RESID 31 (F): H 8.433 8.433 8.554 -0.121 RESID 32 (K): N 124.870 124.870 119.970 4.900 RESID 32 (K): HA 4.120 4.120 3.748 0.372 RESID 32 (K): C 179.473 179.473 179.129 0.344 RESID 32 (K): CA 59.602 59.602 60.471 -0.869 RESID 32 (K): CB 31.416 31.416 31.763 -0.347 RESID 32 (K): H 9.111 9.111 8.268 0.843 RESID 33 (Q): N 121.397 121.397 118.820 2.577 RESID 33 (Q): HA 4.000 4.000 4.083 -0.083 RESID 33 (Q): C 177.006 177.006 178.487 -1.481 RESID 33 (Q): CA 58.446 58.446 58.832 -0.386 RESID 33 (Q): CB 28.050 28.050 28.427 -0.377 RESID 33 (Q): H 7.365 7.365 8.139 -0.774 RESID 34 (Y): N 122.884 122.884 121.094 1.790 RESID 34 (Y): HA 4.215 4.215 4.118 0.097 RESID 34 (Y): C 178.925 178.925 177.441 1.484 RESID 34 (Y): CA 61.675 61.675 61.656 0.019 RESID 34 (Y): CB 38.476 38.476 38.527 -0.051 RESID 34 (Y): H 8.214 8.214 8.409 -0.195 RESID 35 (A): N 124.451 124.451 120.629 3.822 RESID 35 (A): HA 3.764 3.764 3.900 -0.136 RESID 35 (A): C 179.253 179.253 179.627 -0.374 RESID 35 (A): CA 56.086 56.086 55.321 0.765 RESID 35 (A): CB 17.772 17.772 18.290 -0.518 RESID 35 (A): H 9.179 9.179 8.952 0.227 RESID 36 (N): N 119.417 119.417 116.488 2.929 RESID 36 (N): HA 4.398 4.398 4.426 -0.028 RESID 36 (N): C 179.283 179.283 177.303 1.980 RESID 36 (N): CA 56.772 56.772 55.948 0.824 RESID 36 (N): CB 38.714 38.714 38.577 0.137 RESID 36 (N): H 8.179 8.179 8.586 -0.407 RESID 37 (D): N 123.269 123.269 119.388 3.881 RESID 37 (D): HA 4.307 4.307 4.419 -0.112 RESID 37 (D): C 177.086 177.086 177.815 -0.729 RESID 37 (D): CA 56.751 56.751 56.260 0.491 RESID 37 (D): CB 39.832 39.832 40.727 -0.895 RESID 37 (D): H 8.909 8.909 8.149 0.760 RESID 38 (N): N 117.244 117.244 114.902 2.342 RESID 38 (N): HA 4.541 4.541 4.665 -0.124 RESID 38 (N): C 173.947 173.947 175.231 -1.284 RESID 38 (N): CA 53.606 53.606 53.551 0.055 RESID 38 (N): CB 39.856 39.856 39.205 0.651 RESID 38 (N): H 7.353 7.353 7.523 -0.170 RESID 39 (G): N 110.019 110.019 107.279 2.740 RESID 39 (G): C 174.061 174.061 173.696 0.365 RESID 39 (G): CA 46.675 46.675 45.390 1.285 RESID 39 (G): H 7.757 7.757 7.587 0.170 RESID 40 (V): N 122.785 122.785 120.107 2.678 RESID 40 (V): HA 4.120 4.120 4.244 -0.124 RESID 40 (V): C 173.844 173.844 174.104 -0.260 RESID 40 (V): CA 61.669 61.669 61.317 0.352 RESID 40 (V): CB 33.131 33.131 33.349 -0.218 RESID 40 (V): H 8.053 8.053 7.879 0.174 RESID 41 (D): N 129.873 129.873 128.094 1.779 RESID 41 (D): HA 4.850 4.850 4.881 -0.031 RESID 41 (D): C 174.404 174.404 174.940 -0.536 RESID 41 (D): CA 52.471 52.471 54.186 -1.715 RESID 41 (D): CB 42.748 42.748 43.029 -0.281 RESID 41 (D): H 8.613 8.613 8.121 0.492 RESID 42 (G): N 109.027 109.027 111.314 -2.287 RESID 42 (G): C 171.956 171.956 173.139 -1.183 RESID 42 (G): CA 45.188 45.188 44.359 0.829 RESID 42 (G): H 7.709 7.709 7.856 -0.147 RESID 43 (E): N 122.515 122.515 122.340 0.175 RESID 43 (E): HA 4.651 4.651 4.531 0.120 RESID 43 (E): C 176.951 176.951 176.250 0.701 RESID 43 (E): CA 55.444 55.444 55.278 0.166 RESID 43 (E): CB 31.302 31.302 30.490 0.812 RESID 43 (E): H 8.128 8.128 8.253 -0.125 RESID 44 (W): N 130.281 130.281 129.001 1.280 RESID 44 (W): HA 5.315 5.315 5.426 -0.111 RESID 44 (W): C 176.970 176.970 177.073 -0.103 RESID 44 (W): CA 57.712 57.712 56.813 0.899 RESID 44 (W): CB 30.175 30.175 30.479 -0.304 RESID 44 (W): H 9.332 9.332 8.807 0.525 RESID 45 (T): N 116.562 116.562 115.227 1.335 RESID 45 (T): HA 4.778 4.778 4.836 -0.058 RESID 45 (T): C 172.631 172.631 172.550 0.081 RESID 45 (T): CA 60.375 60.375 60.169 0.206 RESID 45 (T): CB 72.084 72.084 71.899 0.185 RESID 45 (T): H 9.248 9.248 9.320 -0.072 RESID 46 (Y): N 122.368 122.368 120.212 2.156 RESID 46 (Y): HA 4.957 4.957 4.980 -0.023 RESID 46 (Y): C 173.219 173.219 174.124 -0.905 RESID 46 (Y): CA 56.658 56.658 57.353 -0.695 RESID 46 (Y): CB 41.372 41.372 41.975 -0.603 RESID 46 (Y): H 8.547 8.547 8.340 0.207 RESID 47 (D): N 130.300 130.300 127.554 2.746 RESID 47 (D): HA 4.555 4.555 4.675 -0.120 RESID 47 (D): C 174.472 174.472 175.046 -0.574 RESID 47 (D): CA 51.645 51.645 53.593 -1.948 RESID 47 (D): CB 42.778 42.778 42.407 0.371 RESID 47 (D): H 7.651 7.651 8.391 -0.740 RESID 48 (D): N 126.643 126.643 125.333 1.310 RESID 48 (D): HA 4.007 4.007 3.886 0.121 RESID 48 (D): C 177.982 177.982 178.010 -0.028 RESID 48 (D): CA 56.098 56.098 56.960 -0.862 RESID 48 (D): CB 41.645 41.645 40.983 0.662 RESID 48 (D): H 8.464 8.464 8.441 0.023 RESID 49 (A): N 121.761 121.761 120.620 1.141 RESID 49 (A): HA 4.046 4.046 4.101 -0.055 RESID 49 (A): C 179.657 179.657 178.584 1.073 RESID 49 (A): CA 54.844 54.844 54.356 0.488 RESID 49 (A): CB 18.262 18.262 18.436 -0.174 RESID 49 (A): H 8.245 8.245 8.222 0.023 RESID 50 (T): N 104.981 104.981 109.578 -4.597 RESID 50 (T): HA 4.339 4.339 4.391 -0.052 RESID 50 (T): C 175.052 175.052 173.869 1.183 RESID 50 (T): CA 60.154 60.154 60.945 -0.791 RESID 50 (T): CB 69.939 69.939 69.078 0.861 RESID 50 (T): H 6.938 6.938 7.396 -0.458 RESID 51 (K): N 125.564 125.564 120.897 4.667 RESID 51 (K): HA 4.074 4.074 3.807 0.267 RESID 51 (K): C 174.849 174.849 175.043 -0.194 RESID 51 (K): CA 57.218 57.218 57.458 -0.240 RESID 51 (K): CB 30.143 30.143 30.102 0.041 RESID 51 (K): H 7.793 7.793 7.927 -0.134 RESID 52 (T): N 112.674 112.674 113.878 -1.204 RESID 52 (T): HA 5.451 5.451 5.562 -0.111 RESID 52 (T): C 174.765 174.765 173.495 1.270 RESID 52 (T): CA 61.995 61.995 61.410 0.584 RESID 52 (T): CB 71.689 71.689 71.881 -0.192 RESID 52 (T): H 7.301 7.301 7.660 -0.359 RESID 53 (F): N 132.958 132.958 121.319 11.639 RESID 53 (F): HA 5.660 5.660 5.478 0.182 RESID 53 (F): C 174.538 174.538 175.050 -0.512 RESID 53 (F): CA 56.978 56.978 56.859 0.119 RESID 53 (F): CB 42.526 42.526 44.134 -1.608 RESID 53 (F): H 10.394 10.394 9.220 1.175 RESID 54 (T): N 118.915 118.915 118.415 0.500 RESID 54 (T): HA 5.153 5.153 5.086 0.067 RESID 54 (T): C 172.581 172.581 172.430 0.151 RESID 54 (T): CA 61.341 61.341 61.501 -0.160 RESID 54 (T): CB 70.776 70.776 71.818 -1.042 RESID 54 (T): H 9.060 9.060 8.602 0.458 RESID 55 (V): N 125.336 125.336 126.732 -1.396 RESID 55 (V): HA 4.429 4.429 4.412 0.017 RESID 55 (V): C 173.179 173.179 173.663 -0.484 RESID 55 (V): CA 57.851 57.851 58.723 -0.872 RESID 55 (V): CB 32.224 32.224 33.169 -0.945 RESID 55 (V): H 8.151 8.151 8.816 -0.665 RESID 56 (T): N 125.620 125.620 125.485 0.135 RESID 56 (T): HA 4.625 4.625 4.818 -0.193 RESID 56 (T): C 173.906 173.906 174.676 -0.770 RESID 56 (T): CA 61.253 61.253 61.500 -0.247 RESID 56 (T): CB 70.692 70.692 67.766 2.926 RESID 56 (T): H 8.330 8.330 8.687 -0.357 N HA C CA CB H RESID 3 (T): 1.448 0.240 0.277 0.076 -0.214 -0.042 RESID 4 (Y): 1.872 -0.184 -0.744 -0.541 0.733 0.006 RESID 5 (K): 3.411 -0.199 -1.525 0.310 -1.321 0.097 RESID 6 (L): 2.912 -0.141 0.164 -0.514 -2.954 -0.298 RESID 7 (I): 2.465 -0.240 0.251 -0.104 -1.329 0.143 RESID 8 (L): -2.019 0.124 -0.816 -0.342 0.511 -0.432 RESID 9 (N): 3.784 0.260 1.165 -0.903 -0.555 0.274 RESID 10 (G): 3.235 ----- -0.240 0.558 ----- 0.065 RESID 11 (K): 2.373 -0.198 0.836 0.794 -0.100 0.915 RESID 12 (T): 1.082 -0.065 -0.775 -0.527 -0.979 1.168 RESID 13 (L): 6.217 -0.223 -0.936 0.450 -2.138 -0.611 RESID 14 (K): 3.881 0.024 1.057 -1.429 -0.970 -0.154 RESID 15 (G): 2.873 ----- -0.605 -0.758 ----- 0.108 RESID 16 (E): 0.626 0.055 -0.148 -0.634 -0.102 -0.032 RESID 17 (T): 0.674 0.032 -0.362 -0.279 -0.858 0.162 RESID 18 (T): -3.662 0.364 0.336 -1.085 1.343 -0.339 RESID 19 (T): -0.868 -0.147 -1.152 1.267 -0.355 -0.058 RESID 20 (E): 1.156 0.457 1.105 -1.501 -0.018 -0.602 RESID 21 (A): -1.364 0.056 0.984 0.836 1.459 0.635 RESID 22 (V): -2.631 0.254 -0.417 -0.836 -0.200 -0.277 RESID 23 (D): 1.521 -0.340 -1.230 -1.021 -1.150 -0.543 RESID 24 (A): -0.396 -0.281 0.798 -0.910 -1.240 -0.404 RESID 25 (A): 0.824 0.039 1.566 -0.512 0.093 -0.327 RESID 26 (T): 2.140 -0.147 -0.237 -0.133 -0.492 0.805 RESID 27 (A): 2.099 -0.421 -1.626 -0.209 -0.083 -0.663 RESID 28 (E): 0.776 -0.737 -1.562 0.358 -0.159 0.215 RESID 29 (K): -1.405 -0.214 0.924 0.179 -0.258 -0.809 RESID 30 (V): 2.307 -0.051 1.263 -0.855 0.484 -0.954 RESID 31 (F): 4.104 0.440 0.092 -4.240 -0.206 -0.121 RESID 32 (K): 4.900 0.372 0.344 -0.869 -0.347 0.843 RESID 33 (Q): 2.577 -0.083 -1.481 -0.386 -0.377 -0.774 RESID 34 (Y): 1.790 0.097 1.484 0.019 -0.051 -0.195 RESID 35 (A): 3.822 -0.136 -0.374 0.765 -0.518 0.227 RESID 36 (N): 2.929 -0.028 1.980 0.824 0.137 -0.407 RESID 37 (D): 3.881 -0.112 -0.729 0.491 -0.895 0.760 RESID 38 (N): 2.342 -0.124 -1.284 0.055 0.651 -0.170 RESID 39 (G): 2.740 ----- 0.365 1.285 ----- 0.170 RESID 40 (V): 2.678 -0.124 -0.260 0.352 -0.218 0.174 RESID 41 (D): 1.779 -0.031 -0.536 -1.715 -0.281 0.492 RESID 42 (G): -2.287 ----- -1.183 0.829 ----- -0.147 RESID 43 (E): 0.175 0.120 0.701 0.166 0.812 -0.125 RESID 44 (W): 1.280 -0.111 -0.103 0.899 -0.304 0.525 RESID 45 (T): 1.335 -0.058 0.081 0.206 0.185 -0.072 RESID 46 (Y): 2.156 -0.023 -0.905 -0.695 -0.603 0.207 RESID 47 (D): 2.746 -0.120 -0.574 -1.948 0.371 -0.740 RESID 48 (D): 1.310 0.121 -0.028 -0.862 0.662 0.023 RESID 49 (A): 1.141 -0.055 1.073 0.488 -0.174 0.023 RESID 50 (T): -4.597 -0.052 1.183 -0.791 0.861 -0.458 RESID 51 (K): 4.667 0.267 -0.194 -0.240 0.041 -0.134 RESID 52 (T): -1.204 -0.111 1.270 0.584 -0.192 -0.359 RESID 53 (F): 11.639 0.182 -0.512 0.119 -1.608 1.175 RESID 54 (T): 0.500 0.067 0.151 -0.160 -1.042 0.458 RESID 55 (V): -1.396 0.017 -0.484 -0.872 -0.945 -0.665 RESID 56 (T): 0.135 -0.193 -0.770 -0.247 2.926 -0.357 DATA CS_STAT_INFO N RMS: 3.119 ppm Count: 55 Average Difference: -1.690 +/- 2.645 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 59 Average Difference: 0.029 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 0.901 ppm Count: 55 Average Difference: 0.047 +/- 0.908 ppm DATA CS_STAT_INFO CA RMS: 0.949 ppm Count: 55 Average Difference: 0.262 +/- 0.920 ppm DATA CS_STAT_INFO CB RMS: 0.957 ppm Count: 50 Average Difference: 0.239 +/- 0.936 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 55 Average Difference: 0.023 +/- 0.495 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.784 113.784 107.613 6.171 RESID 2 (G): C 171.605 171.605 171.836 -0.231 RESID 2 (G): CA 44.309 44.309 44.486 -0.177 RESID 2 (G): H 8.503 8.503 8.160 0.343 RESID 3 (T): N 118.175 118.175 116.786 1.389 RESID 3 (T): HA 4.847 4.847 4.528 0.319 RESID 3 (T): C 174.049 174.049 173.735 0.314 RESID 3 (T): CA 62.606 62.606 62.747 -0.141 RESID 3 (T): CB 69.335 69.335 69.554 -0.219 RESID 3 (T): H 8.120 8.120 8.178 -0.058 RESID 4 (Y): N 128.383 128.383 125.994 2.389 RESID 4 (Y): HA 5.286 5.286 5.559 -0.273 RESID 4 (Y): C 174.343 174.343 175.020 -0.677 RESID 4 (Y): CA 56.604 56.604 57.010 -0.406 RESID 4 (Y): CB 42.726 42.726 42.404 0.322 RESID 4 (Y): H 9.322 9.322 9.166 0.156 RESID 5 (K): N 124.578 124.578 121.384 3.194 RESID 5 (K): HA 5.170 5.170 5.404 -0.234 RESID 5 (K): C 172.719 172.719 174.177 -1.458 RESID 5 (K): CA 54.879 54.879 54.541 0.338 RESID 5 (K): CB 35.767 35.767 37.186 -1.419 RESID 5 (K): H 9.119 9.119 9.130 -0.011 RESID 6 (L): N 128.438 128.438 125.402 3.036 RESID 6 (L): HA 4.861 4.861 4.966 -0.105 RESID 6 (L): C 174.539 174.539 174.398 0.141 RESID 6 (L): CA 52.515 52.515 52.978 -0.463 RESID 6 (L): CB 42.445 42.445 45.335 -2.890 RESID 6 (L): H 8.571 8.571 8.854 -0.283 RESID 7 (I): N 128.107 128.107 125.571 2.536 RESID 7 (I): HA 4.248 4.248 4.496 -0.248 RESID 7 (I): C 174.648 174.648 174.374 0.274 RESID 7 (I): CA 60.133 60.133 60.194 -0.061 RESID 7 (I): CB 37.871 37.871 39.315 -1.444 RESID 7 (I): H 9.061 9.061 8.891 0.170 RESID 8 (L): N 127.513 127.513 129.447 -1.934 RESID 8 (L): HA 4.405 4.405 4.293 0.112 RESID 8 (L): C 174.761 174.761 175.647 -0.886 RESID 8 (L): CA 54.269 54.269 54.564 -0.295 RESID 8 (L): CB 41.895 41.895 41.376 0.519 RESID 8 (L): H 8.677 8.677 8.921 -0.244 RESID 9 (N): N 128.294 128.294 124.576 3.718 RESID 9 (N): HA 5.232 5.232 4.982 0.250 RESID 9 (N): C 175.764 175.764 174.624 1.140 RESID 9 (N): CA 50.764 50.764 51.668 -0.904 RESID 9 (N): CB 37.628 37.628 38.100 -0.472 RESID 9 (N): H 8.882 8.882 8.559 0.323 RESID 10 (G): N 111.495 111.495 108.509 2.986 RESID 10 (G): C 173.460 173.460 173.873 -0.413 RESID 10 (G): CA 44.610 44.610 44.033 0.577 RESID 10 (G): H 7.891 7.891 7.935 -0.044 RESID 11 (K): N 122.984 122.984 119.504 3.480 RESID 11 (K): HA 4.013 4.013 4.208 -0.195 RESID 11 (K): C 178.927 178.927 178.064 0.863 RESID 11 (K): CA 58.952 58.952 58.065 0.888 RESID 11 (K): CB 32.461 32.461 32.513 -0.052 RESID 11 (K): H 9.480 9.480 8.562 0.918 RESID 12 (T): N 110.265 110.265 108.993 1.272 RESID 12 (T): HA 4.339 4.339 4.473 -0.134 RESID 12 (T): C 173.729 173.729 174.804 -1.075 RESID 12 (T): CA 61.658 61.658 62.068 -0.410 RESID 12 (T): CB 69.583 69.583 70.853 -1.270 RESID 12 (T): H 8.793 8.793 7.716 1.077 RESID 13 (L): N 127.370 127.370 121.498 5.872 RESID 13 (L): HA 4.410 4.410 4.657 -0.247 RESID 13 (L): C 173.266 173.266 174.337 -1.071 RESID 13 (L): CA 54.964 54.964 54.510 0.454 RESID 13 (L): CB 43.175 43.175 45.288 -2.113 RESID 13 (L): H 7.334 7.334 7.889 -0.555 RESID 14 (K): N 125.672 125.672 121.535 4.137 RESID 14 (K): HA 5.119 5.119 5.141 -0.022 RESID 14 (K): C 176.389 176.389 175.294 1.095 RESID 14 (K): CA 53.488 53.488 55.052 -1.564 RESID 14 (K): CB 34.608 34.608 35.570 -0.962 RESID 14 (K): H 8.099 8.099 8.308 -0.209 RESID 15 (G): N 111.175 111.175 108.886 2.289 RESID 15 (G): C 171.249 171.249 171.938 -0.689 RESID 15 (G): CA 44.939 44.939 45.635 -0.696 RESID 15 (G): H 8.389 8.389 8.382 0.007 RESID 16 (E): N 120.505 120.505 119.126 1.379 RESID 16 (E): HA 5.555 5.555 5.419 0.136 RESID 16 (E): C 175.207 175.207 175.026 0.181 RESID 16 (E): CA 54.559 54.559 55.287 -0.728 RESID 16 (E): CB 33.709 33.709 34.350 -0.641 RESID 16 (E): H 8.386 8.386 8.511 -0.126 RESID 17 (T): N 117.606 117.606 115.333 2.273 RESID 17 (T): HA 4.676 4.676 4.666 0.010 RESID 17 (T): C 171.917 171.917 172.278 -0.361 RESID 17 (T): CA 60.430 60.430 61.261 -0.831 RESID 17 (T): CB 69.220 69.220 70.947 -1.727 RESID 17 (T): H 8.668 8.668 8.620 0.048 RESID 18 (T): N 113.479 113.479 116.520 -3.041 RESID 18 (T): HA 5.815 5.815 5.549 0.266 RESID 18 (T): C 174.014 174.014 173.560 0.454 RESID 18 (T): CA 59.603 59.603 60.111 -0.508 RESID 18 (T): CB 73.088 73.088 71.960 1.128 RESID 18 (T): H 7.996 7.996 8.286 -0.290 RESID 19 (T): N 116.681 116.681 117.393 -0.712 RESID 19 (T): HA 4.649 4.649 4.758 -0.109 RESID 19 (T): C 171.167 171.167 172.679 -1.512 RESID 19 (T): CA 62.188 62.188 61.128 1.060 RESID 19 (T): CB 69.872 69.872 71.321 -1.449 RESID 19 (T): H 9.066 9.066 9.162 -0.096 RESID 20 (E): N 126.457 126.457 127.335 -0.878 RESID 20 (E): HA 5.554 5.554 4.902 0.652 RESID 20 (E): C 176.357 176.357 175.603 0.754 RESID 20 (E): CA 54.542 54.542 56.206 -1.663 RESID 20 (E): CB 30.996 30.996 29.891 1.105 RESID 20 (E): H 7.960 7.960 8.639 -0.679 RESID 21 (A): N 126.807 126.807 128.229 -1.422 RESID 21 (A): HA 4.836 4.836 4.821 0.015 RESID 21 (A): C 177.348 177.348 177.405 -0.057 RESID 21 (A): CA 51.360 51.360 50.331 1.029 RESID 21 (A): CB 23.609 23.609 22.032 1.577 RESID 21 (A): H 9.244 9.244 8.674 0.570 RESID 22 (V): N 117.285 117.285 116.453 0.832 RESID 22 (V): HA 4.191 4.191 3.983 0.208 RESID 22 (V): C 174.710 174.710 175.293 -0.583 RESID 22 (V): CA 63.252 63.252 64.417 -1.165 RESID 22 (V): CB 32.019 32.019 32.029 -0.010 RESID 22 (V): H 8.552 8.552 8.631 -0.079 RESID 23 (D): N 116.261 116.261 116.348 -0.087 RESID 23 (D): HA 4.595 4.595 4.856 -0.261 RESID 23 (D): C 174.498 174.498 175.403 -0.905 RESID 23 (D): CA 52.285 52.285 53.384 -1.099 RESID 23 (D): CB 41.722 41.722 43.286 -1.564 RESID 23 (D): H 7.240 7.240 7.587 -0.346 RESID 24 (A): N 122.884 122.884 123.070 -0.186 RESID 24 (A): HA 3.375 3.375 3.460 -0.085 RESID 24 (A): C 179.088 179.088 178.277 0.811 RESID 24 (A): CA 54.461 54.461 55.245 -0.784 RESID 24 (A): CB 17.338 17.338 18.666 -1.328 RESID 24 (A): H 8.343 8.343 8.753 -0.410 RESID 25 (A): N 122.133 122.133 120.777 1.356 RESID 25 (A): HA 3.913 3.913 3.894 0.019 RESID 25 (A): C 180.786 180.786 179.163 1.623 RESID 25 (A): CA 54.583 54.583 54.916 -0.333 RESID 25 (A): CB 17.785 17.785 17.681 0.104 RESID 25 (A): H 8.016 8.016 8.342 -0.326 RESID 26 (T): N 118.229 118.229 115.648 2.581 RESID 26 (T): HA 3.646 3.646 3.793 -0.147 RESID 26 (T): C 176.033 176.033 176.340 -0.307 RESID 26 (T): CA 66.682 66.682 66.118 0.564 RESID 26 (T): CB 67.741 67.741 68.227 -0.486 RESID 26 (T): H 8.287 8.287 7.402 0.885 RESID 27 (A): N 125.565 125.565 123.538 2.027 RESID 27 (A): HA 3.037 3.037 3.428 -0.391 RESID 27 (A): C 177.035 177.035 178.673 -1.638 RESID 27 (A): CA 54.653 54.653 54.929 -0.277 RESID 27 (A): CB 17.244 17.244 17.259 -0.015 RESID 27 (A): H 7.025 7.025 7.685 -0.660 RESID 28 (E): N 118.532 118.532 118.041 0.491 RESID 28 (E): HA 2.574 2.574 3.222 -0.648 RESID 28 (E): C 177.249 177.249 178.833 -1.584 RESID 28 (E): CA 59.465 59.465 59.199 0.266 RESID 28 (E): CB 29.046 29.046 29.203 -0.157 RESID 28 (E): H 8.355 8.355 8.005 0.350 RESID 29 (K): N 118.398 118.398 119.326 -0.928 RESID 29 (K): HA 3.672 3.672 3.840 -0.168 RESID 29 (K): C 179.920 179.920 179.043 0.877 RESID 29 (K): CA 59.574 59.574 59.395 0.179 RESID 29 (K): CB 32.200 32.200 32.403 -0.203 RESID 29 (K): H 6.909 6.909 7.713 -0.804 RESID 30 (V): N 122.487 122.487 120.325 2.162 RESID 30 (V): HA 3.570 3.570 3.586 -0.016 RESID 30 (V): C 179.706 179.706 178.304 1.402 RESID 30 (V): CA 65.767 65.767 66.862 -1.095 RESID 30 (V): CB 31.583 31.583 31.351 0.232 RESID 30 (V): H 7.234 7.234 7.989 -0.755 RESID 31 (F): N 122.583 122.583 118.341 4.242 RESID 31 (F): HA 4.729 4.729 4.282 0.447 RESID 31 (F): C 178.275 178.275 178.154 0.121 RESID 31 (F): CA 56.017 56.017 59.892 -3.875 RESID 31 (F): CB 37.205 37.205 37.547 -0.342 RESID 31 (F): H 8.433 8.433 8.494 -0.061 RESID 32 (K): N 124.870 124.870 119.914 4.956 RESID 32 (K): HA 4.120 4.120 3.650 0.470 RESID 32 (K): C 179.473 179.473 179.136 0.337 RESID 32 (K): CA 59.602 59.602 60.343 -0.741 RESID 32 (K): CB 31.416 31.416 31.683 -0.267 RESID 32 (K): H 9.111 9.111 8.262 0.849 RESID 33 (Q): N 121.397 121.397 118.818 2.579 RESID 33 (Q): HA 4.000 4.000 4.076 -0.076 RESID 33 (Q): C 177.006 177.006 178.564 -1.558 RESID 33 (Q): CA 58.446 58.446 58.806 -0.360 RESID 33 (Q): CB 28.050 28.050 28.417 -0.367 RESID 33 (Q): H 7.365 7.365 8.178 -0.813 RESID 34 (Y): N 122.884 122.884 120.800 2.084 RESID 34 (Y): HA 4.215 4.215 4.190 0.025 RESID 34 (Y): C 178.925 178.925 177.545 1.380 RESID 34 (Y): CA 61.675 61.675 61.711 -0.036 RESID 34 (Y): CB 38.476 38.476 38.568 -0.091 RESID 34 (Y): H 8.214 8.214 8.366 -0.152 RESID 35 (A): N 124.451 124.451 120.825 3.626 RESID 35 (A): HA 3.764 3.764 3.937 -0.173 RESID 35 (A): C 179.253 179.253 179.609 -0.356 RESID 35 (A): CA 56.086 56.086 55.362 0.724 RESID 35 (A): CB 17.772 17.772 18.324 -0.552 RESID 35 (A): H 9.179 9.179 8.975 0.204 RESID 36 (N): N 119.417 119.417 116.801 2.616 RESID 36 (N): HA 4.398 4.398 4.439 -0.041 RESID 36 (N): C 179.283 179.283 177.217 2.066 RESID 36 (N): CA 56.772 56.772 55.807 0.965 RESID 36 (N): CB 38.714 38.714 38.633 0.081 RESID 36 (N): H 8.179 8.179 8.588 -0.409 RESID 37 (D): N 123.269 123.269 119.028 4.241 RESID 37 (D): HA 4.307 4.307 4.423 -0.116 RESID 37 (D): C 177.086 177.086 177.555 -0.469 RESID 37 (D): CA 56.751 56.751 56.138 0.613 RESID 37 (D): CB 39.832 39.832 40.644 -0.812 RESID 37 (D): H 8.909 8.909 8.201 0.708 RESID 38 (N): N 117.244 117.244 115.125 2.119 RESID 38 (N): HA 4.541 4.541 4.668 -0.127 RESID 38 (N): C 173.947 173.947 175.170 -1.223 RESID 38 (N): CA 53.606 53.606 53.239 0.367 RESID 38 (N): CB 39.856 39.856 39.232 0.624 RESID 38 (N): H 7.353 7.353 7.572 -0.219 RESID 39 (G): N 110.019 110.019 107.276 2.743 RESID 39 (G): C 174.061 174.061 173.756 0.305 RESID 39 (G): CA 46.675 46.675 45.394 1.281 RESID 39 (G): H 7.757 7.757 7.586 0.171 RESID 40 (V): N 122.785 122.785 120.449 2.336 RESID 40 (V): HA 4.120 4.120 4.243 -0.123 RESID 40 (V): C 173.844 173.844 174.103 -0.259 RESID 40 (V): CA 61.669 61.669 61.400 0.269 RESID 40 (V): CB 33.131 33.131 33.261 -0.130 RESID 40 (V): H 8.053 8.053 7.827 0.226 RESID 41 (D): N 129.873 129.873 127.657 2.216 RESID 41 (D): HA 4.850 4.850 4.900 -0.050 RESID 41 (D): C 174.404 174.404 175.258 -0.854 RESID 41 (D): CA 52.471 52.471 53.842 -1.371 RESID 41 (D): CB 42.748 42.748 43.011 -0.263 RESID 41 (D): H 8.613 8.613 8.500 0.113 RESID 42 (G): N 109.027 109.027 110.749 -1.722 RESID 42 (G): C 171.956 171.956 173.210 -1.254 RESID 42 (G): CA 45.188 45.188 44.423 0.765 RESID 42 (G): H 7.709 7.709 7.820 -0.111 RESID 43 (E): N 122.515 122.515 121.793 0.722 RESID 43 (E): HA 4.651 4.651 4.446 0.205 RESID 43 (E): C 176.951 176.951 176.377 0.574 RESID 43 (E): CA 55.444 55.444 55.498 -0.055 RESID 43 (E): CB 31.302 31.302 30.466 0.836 RESID 43 (E): H 8.128 8.128 8.177 -0.049 RESID 44 (W): N 130.281 130.281 128.995 1.286 RESID 44 (W): HA 5.315 5.315 5.391 -0.076 RESID 44 (W): C 176.970 176.970 177.112 -0.142 RESID 44 (W): CA 57.712 57.712 56.922 0.790 RESID 44 (W): CB 30.175 30.175 30.398 -0.223 RESID 44 (W): H 9.332 9.332 8.822 0.510 RESID 45 (T): N 116.562 116.562 115.367 1.195 RESID 45 (T): HA 4.778 4.778 4.824 -0.046 RESID 45 (T): C 172.631 172.631 172.898 -0.267 RESID 45 (T): CA 60.375 60.375 60.145 0.230 RESID 45 (T): CB 72.084 72.084 71.856 0.228 RESID 45 (T): H 9.248 9.248 9.324 -0.076 RESID 46 (Y): N 122.368 122.368 120.179 2.189 RESID 46 (Y): HA 4.957 4.957 4.825 0.132 RESID 46 (Y): C 173.219 173.219 174.028 -0.809 RESID 46 (Y): CA 56.658 56.658 57.582 -0.924 RESID 46 (Y): CB 41.372 41.372 41.876 -0.504 RESID 46 (Y): H 8.547 8.547 8.331 0.216 RESID 47 (D): N 130.300 130.300 127.124 3.176 RESID 47 (D): HA 4.555 4.555 4.642 -0.087 RESID 47 (D): C 174.472 174.472 175.142 -0.670 RESID 47 (D): CA 51.645 51.645 53.634 -1.989 RESID 47 (D): CB 42.778 42.778 42.115 0.663 RESID 47 (D): H 7.651 7.651 8.353 -0.702 RESID 48 (D): N 126.643 126.643 124.515 2.128 RESID 48 (D): HA 4.007 4.007 3.987 0.020 RESID 48 (D): C 177.982 177.982 177.892 0.090 RESID 48 (D): CA 56.098 56.098 56.969 -0.871 RESID 48 (D): CB 41.645 41.645 40.978 0.666 RESID 48 (D): H 8.464 8.464 8.410 0.054 RESID 49 (A): N 121.761 121.761 121.599 0.162 RESID 49 (A): HA 4.046 4.046 4.093 -0.047 RESID 49 (A): C 179.657 179.657 178.428 1.229 RESID 49 (A): CA 54.844 54.844 54.337 0.507 RESID 49 (A): CB 18.262 18.262 18.660 -0.398 RESID 49 (A): H 8.245 8.245 8.081 0.164 RESID 50 (T): N 104.981 104.981 109.019 -4.038 RESID 50 (T): HA 4.339 4.339 4.390 -0.051 RESID 50 (T): C 175.052 175.052 173.826 1.226 RESID 50 (T): CA 60.154 60.154 61.120 -0.966 RESID 50 (T): CB 69.939 69.939 69.209 0.730 RESID 50 (T): H 6.938 6.938 7.482 -0.544 RESID 51 (K): N 125.564 125.564 120.873 4.691 RESID 51 (K): HA 4.074 4.074 3.825 0.249 RESID 51 (K): C 174.849 174.849 175.103 -0.254 RESID 51 (K): CA 57.218 57.218 57.345 -0.127 RESID 51 (K): CB 30.143 30.143 29.632 0.511 RESID 51 (K): H 7.793 7.793 7.775 0.018 RESID 52 (T): N 112.674 112.674 113.706 -1.032 RESID 52 (T): HA 5.451 5.451 5.546 -0.095 RESID 52 (T): C 174.765 174.765 173.288 1.477 RESID 52 (T): CA 61.995 61.995 61.231 0.764 RESID 52 (T): CB 71.689 71.689 72.021 -0.332 RESID 52 (T): H 7.301 7.301 7.751 -0.450 RESID 53 (F): N 132.958 132.958 120.985 11.973 RESID 53 (F): HA 5.660 5.660 5.359 0.301 RESID 53 (F): C 174.538 174.538 174.772 -0.234 RESID 53 (F): CA 56.978 56.978 56.921 0.057 RESID 53 (F): CB 42.526 42.526 44.195 -1.669 RESID 53 (F): H 10.394 10.394 9.238 1.156 RESID 54 (T): N 118.915 118.915 118.189 0.726 RESID 54 (T): HA 5.153 5.153 5.089 0.064 RESID 54 (T): C 172.581 172.581 172.467 0.114 RESID 54 (T): CA 61.341 61.341 61.400 -0.059 RESID 54 (T): CB 70.776 70.776 72.100 -1.324 RESID 54 (T): H 9.060 9.060 8.543 0.517 RESID 55 (V): N 125.336 125.336 126.677 -1.341 RESID 55 (V): HA 4.429 4.429 4.365 0.064 RESID 55 (V): C 173.179 173.179 173.701 -0.522 RESID 55 (V): CA 57.851 57.851 58.729 -0.878 RESID 55 (V): CB 32.224 32.224 33.155 -0.931 RESID 55 (V): H 8.151 8.151 8.747 -0.596 RESID 56 (T): N 125.620 125.620 125.955 -0.335 RESID 56 (T): HA 4.625 4.625 4.870 -0.245 RESID 56 (T): C 173.906 173.906 174.587 -0.681 RESID 56 (T): CA 61.253 61.253 61.381 -0.128 RESID 56 (T): CB 70.692 70.692 67.810 2.882 RESID 56 (T): H 8.330 8.330 8.737 -0.407 N HA C CA CB H RESID 3 (T): 1.389 0.319 0.314 -0.141 -0.219 -0.058 RESID 4 (Y): 2.389 -0.273 -0.677 -0.406 0.322 0.156 RESID 5 (K): 3.194 -0.234 -1.458 0.338 -1.419 -0.011 RESID 6 (L): 3.036 -0.105 0.141 -0.463 -2.890 -0.283 RESID 7 (I): 2.536 -0.248 0.274 -0.061 -1.444 0.170 RESID 8 (L): -1.934 0.112 -0.886 -0.295 0.519 -0.244 RESID 9 (N): 3.718 0.250 1.140 -0.904 -0.472 0.323 RESID 10 (G): 2.986 ----- -0.413 0.577 ----- -0.044 RESID 11 (K): 3.480 -0.195 0.863 0.888 -0.052 0.918 RESID 12 (T): 1.272 -0.134 -1.075 -0.410 -1.270 1.077 RESID 13 (L): 5.872 -0.247 -1.071 0.454 -2.113 -0.555 RESID 14 (K): 4.137 -0.022 1.095 -1.564 -0.962 -0.209 RESID 15 (G): 2.289 ----- -0.689 -0.696 ----- 0.007 RESID 16 (E): 1.379 0.136 0.181 -0.728 -0.641 -0.126 RESID 17 (T): 2.273 0.010 -0.361 -0.831 -1.727 0.048 RESID 18 (T): -3.041 0.266 0.454 -0.508 1.128 -0.290 RESID 19 (T): -0.712 -0.109 -1.512 1.060 -1.449 -0.096 RESID 20 (E): -0.878 0.652 0.754 -1.663 1.105 -0.679 RESID 21 (A): -1.422 0.015 -0.057 1.029 1.577 0.570 RESID 22 (V): 0.832 0.208 -0.583 -1.165 -0.010 -0.079 RESID 23 (D): -0.087 -0.261 -0.905 -1.099 -1.564 -0.346 RESID 24 (A): -0.186 -0.085 0.811 -0.784 -1.328 -0.410 RESID 25 (A): 1.356 0.019 1.623 -0.333 0.104 -0.326 RESID 26 (T): 2.581 -0.147 -0.307 0.564 -0.486 0.885 RESID 27 (A): 2.027 -0.391 -1.638 -0.277 -0.015 -0.660 RESID 28 (E): 0.491 -0.648 -1.584 0.266 -0.157 0.350 RESID 29 (K): -0.928 -0.168 0.877 0.179 -0.203 -0.804 RESID 30 (V): 2.162 -0.016 1.402 -1.095 0.232 -0.755 RESID 31 (F): 4.242 0.447 0.121 -3.875 -0.342 -0.061 RESID 32 (K): 4.956 0.470 0.337 -0.741 -0.267 0.849 RESID 33 (Q): 2.579 -0.076 -1.558 -0.360 -0.367 -0.813 RESID 34 (Y): 2.084 0.025 1.380 -0.036 -0.091 -0.152 RESID 35 (A): 3.626 -0.173 -0.356 0.724 -0.552 0.204 RESID 36 (N): 2.616 -0.041 2.066 0.965 0.081 -0.409 RESID 37 (D): 4.241 -0.116 -0.469 0.613 -0.812 0.708 RESID 38 (N): 2.119 -0.127 -1.223 0.367 0.624 -0.219 RESID 39 (G): 2.743 ----- 0.305 1.281 ----- 0.171 RESID 40 (V): 2.336 -0.123 -0.259 0.269 -0.130 0.226 RESID 41 (D): 2.216 -0.050 -0.854 -1.371 -0.263 0.113 RESID 42 (G): -1.722 ----- -1.254 0.765 ----- -0.111 RESID 43 (E): 0.722 0.205 0.574 -0.055 0.836 -0.049 RESID 44 (W): 1.286 -0.076 -0.142 0.790 -0.223 0.510 RESID 45 (T): 1.195 -0.046 -0.267 0.230 0.228 -0.076 RESID 46 (Y): 2.189 0.132 -0.809 -0.924 -0.504 0.216 RESID 47 (D): 3.176 -0.087 -0.670 -1.989 0.663 -0.702 RESID 48 (D): 2.128 0.020 0.090 -0.871 0.666 0.054 RESID 49 (A): 0.162 -0.047 1.229 0.507 -0.398 0.164 RESID 50 (T): -4.038 -0.051 1.226 -0.966 0.730 -0.544 RESID 51 (K): 4.691 0.249 -0.254 -0.127 0.511 0.018 RESID 52 (T): -1.032 -0.095 1.477 0.764 -0.332 -0.450 RESID 53 (F): 11.973 0.301 -0.234 0.057 -1.669 1.156 RESID 54 (T): 0.726 0.064 0.114 -0.059 -1.324 0.517 RESID 55 (V): -1.341 0.064 -0.522 -0.878 -0.931 -0.596 RESID 56 (T): -0.335 -0.245 -0.681 -0.128 2.882 -0.407 DATA CS_STAT_INFO N RMS: 3.111 ppm Count: 55 Average Difference: -1.817 +/- 2.549 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 59 Average Difference: 0.019 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 0.916 ppm Count: 55 Average Difference: 0.075 +/- 0.921 ppm DATA CS_STAT_INFO CA RMS: 0.934 ppm Count: 55 Average Difference: 0.242 +/- 0.910 ppm DATA CS_STAT_INFO CB RMS: 1.036 ppm Count: 50 Average Difference: 0.288 +/- 1.005 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 55 Average Difference: 0.015 +/- 0.478 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.784 113.784 108.120 5.664 RESID 2 (G): C 171.605 171.605 172.386 -0.781 RESID 2 (G): CA 44.309 44.309 44.787 -0.478 RESID 2 (G): H 8.503 8.503 8.463 0.040 RESID 3 (T): N 118.175 118.175 116.603 1.572 RESID 3 (T): HA 4.847 4.847 4.647 0.200 RESID 3 (T): C 174.049 174.049 174.432 -0.383 RESID 3 (T): CA 62.606 62.606 62.629 -0.023 RESID 3 (T): CB 69.335 69.335 68.715 0.620 RESID 3 (T): H 8.120 8.120 8.271 -0.151 RESID 4 (Y): N 128.383 128.383 125.778 2.605 RESID 4 (Y): HA 5.286 5.286 5.262 0.024 RESID 4 (Y): C 174.343 174.343 175.064 -0.721 RESID 4 (Y): CA 56.604 56.604 57.267 -0.664 RESID 4 (Y): CB 42.726 42.726 42.244 0.482 RESID 4 (Y): H 9.322 9.322 9.310 0.012 RESID 5 (K): N 124.578 124.578 121.221 3.357 RESID 5 (K): HA 5.170 5.170 5.377 -0.207 RESID 5 (K): C 172.719 172.719 174.246 -1.527 RESID 5 (K): CA 54.879 54.879 54.613 0.266 RESID 5 (K): CB 35.767 35.767 37.138 -1.371 RESID 5 (K): H 9.119 9.119 9.281 -0.162 RESID 6 (L): N 128.438 128.438 125.816 2.622 RESID 6 (L): HA 4.861 4.861 5.099 -0.238 RESID 6 (L): C 174.539 174.539 174.333 0.206 RESID 6 (L): CA 52.515 52.515 53.006 -0.491 RESID 6 (L): CB 42.445 42.445 45.277 -2.832 RESID 6 (L): H 8.571 8.571 8.877 -0.306 RESID 7 (I): N 128.107 128.107 125.888 2.219 RESID 7 (I): HA 4.248 4.248 4.485 -0.237 RESID 7 (I): C 174.648 174.648 174.363 0.285 RESID 7 (I): CA 60.133 60.133 60.156 -0.023 RESID 7 (I): CB 37.871 37.871 39.361 -1.490 RESID 7 (I): H 9.061 9.061 9.003 0.058 RESID 8 (L): N 127.513 127.513 129.496 -1.983 RESID 8 (L): HA 4.405 4.405 4.297 0.108 RESID 8 (L): C 174.761 174.761 175.616 -0.855 RESID 8 (L): CA 54.269 54.269 54.454 -0.185 RESID 8 (L): CB 41.895 41.895 41.360 0.535 RESID 8 (L): H 8.677 8.677 8.923 -0.246 RESID 9 (N): N 128.294 128.294 124.585 3.709 RESID 9 (N): HA 5.232 5.232 4.935 0.297 RESID 9 (N): C 175.764 175.764 174.650 1.114 RESID 9 (N): CA 50.764 50.764 51.694 -0.930 RESID 9 (N): CB 37.628 37.628 38.047 -0.419 RESID 9 (N): H 8.882 8.882 8.473 0.409 RESID 10 (G): N 111.495 111.495 107.638 3.857 RESID 10 (G): C 173.460 173.460 173.611 -0.151 RESID 10 (G): CA 44.610 44.610 44.016 0.594 RESID 10 (G): H 7.891 7.891 7.703 0.188 RESID 11 (K): N 122.984 122.984 120.969 2.015 RESID 11 (K): HA 4.013 4.013 4.216 -0.203 RESID 11 (K): C 178.927 178.927 177.592 1.335 RESID 11 (K): CA 58.952 58.952 58.237 0.715 RESID 11 (K): CB 32.461 32.461 32.871 -0.410 RESID 11 (K): H 9.480 9.480 8.426 1.054 RESID 12 (T): N 110.265 110.265 111.943 -1.678 RESID 12 (T): HA 4.339 4.339 4.389 -0.050 RESID 12 (T): C 173.729 173.729 174.729 -1.000 RESID 12 (T): CA 61.658 61.658 62.482 -0.824 RESID 12 (T): CB 69.583 69.583 70.151 -0.568 RESID 12 (T): H 8.793 8.793 7.942 0.851 RESID 13 (L): N 127.370 127.370 120.520 6.850 RESID 13 (L): HA 4.410 4.410 4.653 -0.243 RESID 13 (L): C 173.266 173.266 173.878 -0.612 RESID 13 (L): CA 54.964 54.964 54.649 0.315 RESID 13 (L): CB 43.175 43.175 45.397 -2.221 RESID 13 (L): H 7.334 7.334 7.997 -0.663 RESID 14 (K): N 125.672 125.672 121.159 4.513 RESID 14 (K): HA 5.119 5.119 5.086 0.033 RESID 14 (K): C 176.389 176.389 175.423 0.966 RESID 14 (K): CA 53.488 53.488 54.850 -1.362 RESID 14 (K): CB 34.608 34.608 35.419 -0.811 RESID 14 (K): H 8.099 8.099 8.254 -0.155 RESID 15 (G): N 111.175 111.175 108.378 2.797 RESID 15 (G): C 171.249 171.249 171.920 -0.671 RESID 15 (G): CA 44.939 44.939 45.415 -0.476 RESID 15 (G): H 8.389 8.389 8.484 -0.095 RESID 16 (E): N 120.505 120.505 119.129 1.376 RESID 16 (E): HA 5.555 5.555 5.369 0.186 RESID 16 (E): C 175.207 175.207 174.690 0.517 RESID 16 (E): CA 54.559 54.559 55.422 -0.863 RESID 16 (E): CB 33.709 33.709 34.031 -0.322 RESID 16 (E): H 8.386 8.386 8.442 -0.056 RESID 17 (T): N 117.606 117.606 115.462 2.144 RESID 17 (T): HA 4.676 4.676 4.594 0.082 RESID 17 (T): C 171.917 171.917 172.350 -0.433 RESID 17 (T): CA 60.430 60.430 61.379 -0.949 RESID 17 (T): CB 69.220 69.220 70.456 -1.236 RESID 17 (T): H 8.668 8.668 8.622 0.046 RESID 18 (T): N 113.479 113.479 116.455 -2.976 RESID 18 (T): HA 5.815 5.815 5.551 0.264 RESID 18 (T): C 174.014 174.014 173.607 0.407 RESID 18 (T): CA 59.603 59.603 60.104 -0.501 RESID 18 (T): CB 73.088 73.088 71.795 1.293 RESID 18 (T): H 7.996 7.996 8.285 -0.289 RESID 19 (T): N 116.681 116.681 117.718 -1.037 RESID 19 (T): HA 4.649 4.649 4.650 -0.001 RESID 19 (T): C 171.167 171.167 172.624 -1.457 RESID 19 (T): CA 62.188 62.188 61.219 0.968 RESID 19 (T): CB 69.872 69.872 71.372 -1.500 RESID 19 (T): H 9.066 9.066 9.007 0.059 RESID 20 (E): N 126.457 126.457 125.343 1.114 RESID 20 (E): HA 5.554 5.554 4.996 0.558 RESID 20 (E): C 176.357 176.357 175.390 0.967 RESID 20 (E): CA 54.542 54.542 55.844 -1.302 RESID 20 (E): CB 30.996 30.996 31.052 -0.056 RESID 20 (E): H 7.960 7.960 8.591 -0.631 RESID 21 (A): N 126.807 126.807 128.400 -1.593 RESID 21 (A): HA 4.836 4.836 4.727 0.109 RESID 21 (A): C 177.348 177.348 176.228 1.120 RESID 21 (A): CA 51.360 51.360 50.748 0.612 RESID 21 (A): CB 23.609 23.609 22.194 1.415 RESID 21 (A): H 9.244 9.244 8.559 0.685 RESID 22 (V): N 117.285 117.285 119.959 -2.674 RESID 22 (V): HA 4.191 4.191 3.940 0.251 RESID 22 (V): C 174.710 174.710 174.839 -0.129 RESID 22 (V): CA 63.252 63.252 64.293 -1.041 RESID 22 (V): CB 32.019 32.019 32.184 -0.166 RESID 22 (V): H 8.552 8.552 8.704 -0.152 RESID 23 (D): N 116.261 116.261 113.705 2.556 RESID 23 (D): HA 4.595 4.595 4.792 -0.197 RESID 23 (D): C 174.498 174.498 175.901 -1.403 RESID 23 (D): CA 52.285 52.285 52.699 -0.414 RESID 23 (D): CB 41.722 41.722 42.296 -0.574 RESID 23 (D): H 7.240 7.240 7.640 -0.400 RESID 24 (A): N 122.884 122.884 121.457 1.427 RESID 24 (A): HA 3.375 3.375 4.001 -0.626 RESID 24 (A): C 179.088 179.088 178.664 0.424 RESID 24 (A): CA 54.461 54.461 54.727 -0.266 RESID 24 (A): CB 17.338 17.338 18.395 -1.058 RESID 24 (A): H 8.343 8.343 8.784 -0.441 RESID 25 (A): N 122.133 122.133 123.055 -0.922 RESID 25 (A): HA 3.913 3.913 3.969 -0.056 RESID 25 (A): C 180.786 180.786 179.217 1.569 RESID 25 (A): CA 54.583 54.583 54.601 -0.018 RESID 25 (A): CB 17.785 17.785 18.334 -0.549 RESID 25 (A): H 8.016 8.016 8.005 0.011 RESID 26 (T): N 118.229 118.229 116.010 2.219 RESID 26 (T): HA 3.646 3.646 3.767 -0.121 RESID 26 (T): C 176.033 176.033 176.238 -0.205 RESID 26 (T): CA 66.682 66.682 67.152 -0.470 RESID 26 (T): CB 67.741 67.741 68.385 -0.644 RESID 26 (T): H 8.287 8.287 8.742 -0.455 RESID 27 (A): N 125.565 125.565 123.058 2.507 RESID 27 (A): HA 3.037 3.037 3.489 -0.452 RESID 27 (A): C 177.035 177.035 178.601 -1.566 RESID 27 (A): CA 54.653 54.653 54.949 -0.296 RESID 27 (A): CB 17.244 17.244 17.329 -0.085 RESID 27 (A): H 7.025 7.025 7.854 -0.829 RESID 28 (E): N 118.532 118.532 117.918 0.614 RESID 28 (E): HA 2.574 2.574 3.312 -0.738 RESID 28 (E): C 177.249 177.249 178.727 -1.478 RESID 28 (E): CA 59.465 59.465 59.070 0.395 RESID 28 (E): CB 29.046 29.046 29.182 -0.136 RESID 28 (E): H 8.355 8.355 7.639 0.716 RESID 29 (K): N 118.398 118.398 119.749 -1.351 RESID 29 (K): HA 3.672 3.672 3.864 -0.192 RESID 29 (K): C 179.920 179.920 178.984 0.936 RESID 29 (K): CA 59.574 59.574 59.433 0.141 RESID 29 (K): CB 32.200 32.200 32.425 -0.225 RESID 29 (K): H 6.909 6.909 7.635 -0.726 RESID 30 (V): N 122.487 122.487 120.168 2.319 RESID 30 (V): HA 3.570 3.570 3.540 0.030 RESID 30 (V): C 179.706 179.706 178.322 1.384 RESID 30 (V): CA 65.767 65.767 66.551 -0.784 RESID 30 (V): CB 31.583 31.583 31.590 -0.007 RESID 30 (V): H 7.234 7.234 8.142 -0.908 RESID 31 (F): N 122.583 122.583 118.279 4.304 RESID 31 (F): HA 4.729 4.729 4.261 0.468 RESID 31 (F): C 178.275 178.275 178.048 0.227 RESID 31 (F): CA 56.017 56.017 59.698 -3.681 RESID 31 (F): CB 37.205 37.205 37.605 -0.400 RESID 31 (F): H 8.433 8.433 8.306 0.127 RESID 32 (K): N 124.870 124.870 119.844 5.026 RESID 32 (K): HA 4.120 4.120 3.684 0.436 RESID 32 (K): C 179.473 179.473 179.062 0.411 RESID 32 (K): CA 59.602 59.602 60.483 -0.881 RESID 32 (K): CB 31.416 31.416 31.763 -0.347 RESID 32 (K): H 9.111 9.111 8.173 0.938 RESID 33 (Q): N 121.397 121.397 118.831 2.566 RESID 33 (Q): HA 4.000 4.000 4.073 -0.073 RESID 33 (Q): C 177.006 177.006 178.562 -1.556 RESID 33 (Q): CA 58.446 58.446 58.781 -0.335 RESID 33 (Q): CB 28.050 28.050 28.378 -0.328 RESID 33 (Q): H 7.365 7.365 7.975 -0.610 RESID 34 (Y): N 122.884 122.884 120.768 2.116 RESID 34 (Y): HA 4.215 4.215 4.127 0.088 RESID 34 (Y): C 178.925 178.925 177.514 1.411 RESID 34 (Y): CA 61.675 61.675 61.702 -0.027 RESID 34 (Y): CB 38.476 38.476 38.558 -0.082 RESID 34 (Y): H 8.214 8.214 8.284 -0.070 RESID 35 (A): N 124.451 124.451 120.682 3.769 RESID 35 (A): HA 3.764 3.764 4.005 -0.241 RESID 35 (A): C 179.253 179.253 179.560 -0.307 RESID 35 (A): CA 56.086 56.086 55.346 0.740 RESID 35 (A): CB 17.772 17.772 18.333 -0.561 RESID 35 (A): H 9.179 9.179 8.924 0.255 RESID 36 (N): N 119.417 119.417 116.695 2.722 RESID 36 (N): HA 4.398 4.398 4.451 -0.053 RESID 36 (N): C 179.283 179.283 177.286 1.997 RESID 36 (N): CA 56.772 56.772 55.901 0.871 RESID 36 (N): CB 38.714 38.714 38.642 0.072 RESID 36 (N): H 8.179 8.179 8.646 -0.467 RESID 37 (D): N 123.269 123.269 119.581 3.688 RESID 37 (D): HA 4.307 4.307 4.415 -0.108 RESID 37 (D): C 177.086 177.086 177.815 -0.729 RESID 37 (D): CA 56.751 56.751 56.535 0.216 RESID 37 (D): CB 39.832 39.832 40.851 -1.019 RESID 37 (D): H 8.909 8.909 8.102 0.807 RESID 38 (N): N 117.244 117.244 116.081 1.163 RESID 38 (N): HA 4.541 4.541 4.612 -0.071 RESID 38 (N): C 173.947 173.947 175.978 -2.031 RESID 38 (N): CA 53.606 53.606 53.469 0.136 RESID 38 (N): CB 39.856 39.856 39.109 0.747 RESID 38 (N): H 7.353 7.353 7.671 -0.318 RESID 39 (G): N 110.019 110.019 108.152 1.867 RESID 39 (G): C 174.061 174.061 173.662 0.399 RESID 39 (G): CA 46.675 46.675 45.333 1.342 RESID 39 (G): H 7.757 7.757 7.716 0.041 RESID 40 (V): N 122.785 122.785 120.954 1.831 RESID 40 (V): HA 4.120 4.120 4.157 -0.037 RESID 40 (V): C 173.844 173.844 174.258 -0.414 RESID 40 (V): CA 61.669 61.669 61.679 -0.010 RESID 40 (V): CB 33.131 33.131 32.826 0.305 RESID 40 (V): H 8.053 8.053 7.901 0.152 RESID 41 (D): N 129.873 129.873 127.846 2.027 RESID 41 (D): HA 4.850 4.850 4.889 -0.039 RESID 41 (D): C 174.404 174.404 175.225 -0.821 RESID 41 (D): CA 52.471 52.471 53.744 -1.273 RESID 41 (D): CB 42.748 42.748 43.248 -0.500 RESID 41 (D): H 8.613 8.613 8.466 0.147 RESID 42 (G): N 109.027 109.027 110.784 -1.757 RESID 42 (G): C 171.956 171.956 173.148 -1.192 RESID 42 (G): CA 45.188 45.188 44.379 0.809 RESID 42 (G): H 7.709 7.709 7.810 -0.101 RESID 43 (E): N 122.515 122.515 121.677 0.838 RESID 43 (E): HA 4.651 4.651 4.442 0.209 RESID 43 (E): C 176.951 176.951 176.375 0.576 RESID 43 (E): CA 55.444 55.444 55.517 -0.073 RESID 43 (E): CB 31.302 31.302 30.523 0.779 RESID 43 (E): H 8.128 8.128 8.163 -0.035 RESID 44 (W): N 130.281 130.281 128.845 1.436 RESID 44 (W): HA 5.315 5.315 5.341 -0.026 RESID 44 (W): C 176.970 176.970 177.068 -0.098 RESID 44 (W): CA 57.712 57.712 56.882 0.830 RESID 44 (W): CB 30.175 30.175 30.433 -0.258 RESID 44 (W): H 9.332 9.332 8.838 0.494 RESID 45 (T): N 116.562 116.562 114.150 2.412 RESID 45 (T): HA 4.778 4.778 4.786 -0.008 RESID 45 (T): C 172.631 172.631 172.678 -0.047 RESID 45 (T): CA 60.375 60.375 60.071 0.304 RESID 45 (T): CB 72.084 72.084 71.504 0.580 RESID 45 (T): H 9.248 9.248 9.243 0.005 RESID 46 (Y): N 122.368 122.368 119.915 2.453 RESID 46 (Y): HA 4.957 4.957 5.009 -0.052 RESID 46 (Y): C 173.219 173.219 174.128 -0.909 RESID 46 (Y): CA 56.658 56.658 57.508 -0.850 RESID 46 (Y): CB 41.372 41.372 41.999 -0.627 RESID 46 (Y): H 8.547 8.547 8.353 0.194 RESID 47 (D): N 130.300 130.300 127.451 2.849 RESID 47 (D): HA 4.555 4.555 4.683 -0.128 RESID 47 (D): C 174.472 174.472 175.078 -0.606 RESID 47 (D): CA 51.645 51.645 53.650 -2.005 RESID 47 (D): CB 42.778 42.778 42.327 0.451 RESID 47 (D): H 7.651 7.651 8.495 -0.844 RESID 48 (D): N 126.643 126.643 124.865 1.778 RESID 48 (D): HA 4.007 4.007 3.768 0.239 RESID 48 (D): C 177.982 177.982 177.956 0.026 RESID 48 (D): CA 56.098 56.098 56.658 -0.560 RESID 48 (D): CB 41.645 41.645 40.797 0.848 RESID 48 (D): H 8.464 8.464 8.354 0.110 RESID 49 (A): N 121.761 121.761 121.118 0.643 RESID 49 (A): HA 4.046 4.046 4.105 -0.059 RESID 49 (A): C 179.657 179.657 178.619 1.038 RESID 49 (A): CA 54.844 54.844 54.477 0.367 RESID 49 (A): CB 18.262 18.262 18.515 -0.253 RESID 49 (A): H 8.245 8.245 8.083 0.162 RESID 50 (T): N 104.981 104.981 109.675 -4.694 RESID 50 (T): HA 4.339 4.339 4.413 -0.074 RESID 50 (T): C 175.052 175.052 173.698 1.354 RESID 50 (T): CA 60.154 60.154 61.410 -1.256 RESID 50 (T): CB 69.939 69.939 69.053 0.886 RESID 50 (T): H 6.938 6.938 7.424 -0.486 RESID 51 (K): N 125.564 125.564 121.032 4.532 RESID 51 (K): HA 4.074 4.074 3.738 0.336 RESID 51 (K): C 174.849 174.849 174.834 0.015 RESID 51 (K): CA 57.218 57.218 57.559 -0.341 RESID 51 (K): CB 30.143 30.143 29.939 0.204 RESID 51 (K): H 7.793 7.793 7.802 -0.009 RESID 52 (T): N 112.674 112.674 113.980 -1.306 RESID 52 (T): HA 5.451 5.451 5.604 -0.152 RESID 52 (T): C 174.765 174.765 173.588 1.177 RESID 52 (T): CA 61.995 61.995 61.474 0.521 RESID 52 (T): CB 71.689 71.689 71.592 0.097 RESID 52 (T): H 7.301 7.301 7.661 -0.360 RESID 53 (F): N 132.958 132.958 121.914 11.044 RESID 53 (F): HA 5.660 5.660 5.413 0.247 RESID 53 (F): C 174.538 174.538 175.002 -0.464 RESID 53 (F): CA 56.978 56.978 56.949 0.029 RESID 53 (F): CB 42.526 42.526 44.001 -1.475 RESID 53 (F): H 10.394 10.394 9.266 1.128 RESID 54 (T): N 118.915 118.915 118.488 0.427 RESID 54 (T): HA 5.153 5.153 5.078 0.075 RESID 54 (T): C 172.581 172.581 172.652 -0.071 RESID 54 (T): CA 61.341 61.341 61.805 -0.464 RESID 54 (T): CB 70.776 70.776 71.973 -1.197 RESID 54 (T): H 9.060 9.060 8.635 0.425 RESID 55 (V): N 125.336 125.336 126.693 -1.357 RESID 55 (V): HA 4.429 4.429 4.497 -0.068 RESID 55 (V): C 173.179 173.179 173.675 -0.496 RESID 55 (V): CA 57.851 57.851 58.893 -1.042 RESID 55 (V): CB 32.224 32.224 33.502 -1.278 RESID 55 (V): H 8.151 8.151 8.820 -0.669 RESID 56 (T): N 125.620 125.620 125.583 0.037 RESID 56 (T): HA 4.625 4.625 4.814 -0.189 RESID 56 (T): C 173.906 173.906 174.747 -0.841 RESID 56 (T): CA 61.253 61.253 61.301 -0.048 RESID 56 (T): CB 70.692 70.692 67.714 2.978 RESID 56 (T): H 8.330 8.330 8.721 -0.391 N HA C CA CB H RESID 3 (T): 1.572 0.200 -0.383 -0.023 0.620 -0.151 RESID 4 (Y): 2.605 0.024 -0.721 -0.664 0.482 0.012 RESID 5 (K): 3.357 -0.207 -1.527 0.266 -1.371 -0.162 RESID 6 (L): 2.622 -0.238 0.206 -0.491 -2.832 -0.306 RESID 7 (I): 2.219 -0.237 0.285 -0.023 -1.490 0.058 RESID 8 (L): -1.983 0.108 -0.855 -0.185 0.535 -0.246 RESID 9 (N): 3.709 0.297 1.114 -0.930 -0.419 0.409 RESID 10 (G): 3.857 ----- -0.151 0.594 ----- 0.188 RESID 11 (K): 2.015 -0.203 1.335 0.715 -0.410 1.054 RESID 12 (T): -1.678 -0.050 -1.000 -0.824 -0.568 0.851 RESID 13 (L): 6.850 -0.243 -0.612 0.315 -2.221 -0.663 RESID 14 (K): 4.513 0.033 0.966 -1.362 -0.811 -0.155 RESID 15 (G): 2.797 ----- -0.671 -0.476 ----- -0.095 RESID 16 (E): 1.376 0.186 0.517 -0.863 -0.322 -0.056 RESID 17 (T): 2.144 0.082 -0.433 -0.949 -1.236 0.046 RESID 18 (T): -2.976 0.264 0.407 -0.501 1.293 -0.289 RESID 19 (T): -1.037 -0.001 -1.457 0.968 -1.500 0.059 RESID 20 (E): 1.114 0.558 0.967 -1.302 -0.056 -0.631 RESID 21 (A): -1.593 0.109 1.120 0.612 1.415 0.685 RESID 22 (V): -2.674 0.251 -0.129 -1.041 -0.166 -0.152 RESID 23 (D): 2.556 -0.197 -1.403 -0.414 -0.574 -0.400 RESID 24 (A): 1.427 -0.626 0.424 -0.266 -1.058 -0.441 RESID 25 (A): -0.922 -0.056 1.569 -0.018 -0.549 0.011 RESID 26 (T): 2.219 -0.121 -0.205 -0.470 -0.644 -0.455 RESID 27 (A): 2.507 -0.452 -1.566 -0.296 -0.085 -0.829 RESID 28 (E): 0.614 -0.738 -1.478 0.395 -0.136 0.716 RESID 29 (K): -1.351 -0.192 0.936 0.141 -0.225 -0.726 RESID 30 (V): 2.319 0.030 1.384 -0.784 -0.007 -0.908 RESID 31 (F): 4.304 0.468 0.227 -3.681 -0.400 0.127 RESID 32 (K): 5.026 0.436 0.411 -0.881 -0.347 0.938 RESID 33 (Q): 2.566 -0.073 -1.556 -0.335 -0.328 -0.610 RESID 34 (Y): 2.116 0.088 1.411 -0.027 -0.082 -0.070 RESID 35 (A): 3.769 -0.241 -0.307 0.740 -0.561 0.255 RESID 36 (N): 2.722 -0.053 1.997 0.871 0.072 -0.467 RESID 37 (D): 3.688 -0.108 -0.729 0.216 -1.019 0.807 RESID 38 (N): 1.163 -0.071 -2.031 0.136 0.747 -0.318 RESID 39 (G): 1.867 ----- 0.399 1.342 ----- 0.041 RESID 40 (V): 1.831 -0.037 -0.414 -0.010 0.305 0.152 RESID 41 (D): 2.027 -0.039 -0.821 -1.273 -0.500 0.147 RESID 42 (G): -1.757 ----- -1.192 0.809 ----- -0.101 RESID 43 (E): 0.838 0.209 0.576 -0.073 0.779 -0.035 RESID 44 (W): 1.436 -0.026 -0.098 0.830 -0.258 0.494 RESID 45 (T): 2.412 -0.008 -0.047 0.304 0.580 0.005 RESID 46 (Y): 2.453 -0.052 -0.909 -0.850 -0.627 0.194 RESID 47 (D): 2.849 -0.128 -0.606 -2.005 0.451 -0.844 RESID 48 (D): 1.778 0.239 0.026 -0.560 0.848 0.110 RESID 49 (A): 0.643 -0.059 1.038 0.367 -0.253 0.162 RESID 50 (T): -4.694 -0.074 1.354 -1.256 0.886 -0.486 RESID 51 (K): 4.532 0.336 0.015 -0.341 0.204 -0.009 RESID 52 (T): -1.306 -0.152 1.177 0.521 0.097 -0.360 RESID 53 (F): 11.044 0.247 -0.464 0.029 -1.475 1.128 RESID 54 (T): 0.427 0.075 -0.071 -0.464 -1.197 0.425 RESID 55 (V): -1.357 -0.068 -0.496 -1.042 -1.278 -0.669 RESID 56 (T): 0.037 -0.189 -0.841 -0.048 2.978 -0.391 DATA CS_STAT_INFO N RMS: 3.117 ppm Count: 55 Average Difference: -1.714 +/- 2.628 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 59 Average Difference: 0.021 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.954 ppm Count: 55 Average Difference: 0.074 +/- 0.960 ppm DATA CS_STAT_INFO CA RMS: 0.875 ppm Count: 55 Average Difference: 0.273 +/- 0.838 ppm DATA CS_STAT_INFO CB RMS: 0.991 ppm Count: 50 Average Difference: 0.254 +/- 0.967 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 55 Average Difference: 0.035 +/- 0.482 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.784 113.784 108.567 5.217 RESID 2 (G): C 171.605 171.605 171.671 -0.066 RESID 2 (G): CA 44.309 44.309 44.607 -0.298 RESID 2 (G): H 8.503 8.503 8.124 0.379 RESID 3 (T): N 118.175 118.175 116.938 1.237 RESID 3 (T): HA 4.847 4.847 4.583 0.264 RESID 3 (T): C 174.049 174.049 173.844 0.205 RESID 3 (T): CA 62.606 62.606 63.076 -0.470 RESID 3 (T): CB 69.335 69.335 69.127 0.208 RESID 3 (T): H 8.120 8.120 8.177 -0.057 RESID 4 (Y): N 128.383 128.383 126.943 1.440 RESID 4 (Y): HA 5.286 5.286 5.213 0.073 RESID 4 (Y): C 174.343 174.343 175.327 -0.984 RESID 4 (Y): CA 56.604 56.604 57.635 -1.031 RESID 4 (Y): CB 42.726 42.726 41.553 1.173 RESID 4 (Y): H 9.322 9.322 9.223 0.099 RESID 5 (K): N 124.578 124.578 120.477 4.101 RESID 5 (K): HA 5.170 5.170 5.292 -0.122 RESID 5 (K): C 172.719 172.719 174.022 -1.303 RESID 5 (K): CA 54.879 54.879 54.508 0.371 RESID 5 (K): CB 35.767 35.767 37.266 -1.499 RESID 5 (K): H 9.119 9.119 9.042 0.077 RESID 6 (L): N 128.438 128.438 124.775 3.663 RESID 6 (L): HA 4.861 4.861 4.958 -0.097 RESID 6 (L): C 174.539 174.539 174.574 -0.035 RESID 6 (L): CA 52.515 52.515 52.839 -0.324 RESID 6 (L): CB 42.445 42.445 45.868 -3.423 RESID 6 (L): H 8.571 8.571 8.919 -0.348 RESID 7 (I): N 128.107 128.107 124.467 3.640 RESID 7 (I): HA 4.248 4.248 4.532 -0.284 RESID 7 (I): C 174.648 174.648 174.340 0.308 RESID 7 (I): CA 60.133 60.133 60.231 -0.098 RESID 7 (I): CB 37.871 37.871 39.816 -1.945 RESID 7 (I): H 9.061 9.061 8.538 0.523 RESID 8 (L): N 127.513 127.513 129.320 -1.807 RESID 8 (L): HA 4.405 4.405 4.420 -0.015 RESID 8 (L): C 174.761 174.761 175.568 -0.807 RESID 8 (L): CA 54.269 54.269 54.423 -0.154 RESID 8 (L): CB 41.895 41.895 41.889 0.006 RESID 8 (L): H 8.677 8.677 8.927 -0.250 RESID 9 (N): N 128.294 128.294 124.438 3.856 RESID 9 (N): HA 5.232 5.232 5.026 0.206 RESID 9 (N): C 175.764 175.764 174.385 1.379 RESID 9 (N): CA 50.764 50.764 51.608 -0.844 RESID 9 (N): CB 37.628 37.628 38.432 -0.804 RESID 9 (N): H 8.882 8.882 8.889 -0.007 RESID 10 (G): N 111.495 111.495 107.476 4.019 RESID 10 (G): C 173.460 173.460 173.444 0.016 RESID 10 (G): CA 44.610 44.610 43.779 0.832 RESID 10 (G): H 7.891 7.891 7.868 0.023 RESID 11 (K): N 122.984 122.984 119.544 3.440 RESID 11 (K): HA 4.013 4.013 4.152 -0.139 RESID 11 (K): C 178.927 178.927 177.292 1.635 RESID 11 (K): CA 58.952 58.952 58.103 0.849 RESID 11 (K): CB 32.461 32.461 32.735 -0.274 RESID 11 (K): H 9.480 9.480 8.386 1.094 RESID 12 (T): N 110.265 110.265 107.661 2.604 RESID 12 (T): HA 4.339 4.339 4.336 0.003 RESID 12 (T): C 173.729 173.729 174.028 -0.299 RESID 12 (T): CA 61.658 61.658 62.046 -0.388 RESID 12 (T): CB 69.583 69.583 69.982 -0.399 RESID 12 (T): H 8.793 8.793 7.459 1.334 RESID 13 (L): N 127.370 127.370 122.885 4.485 RESID 13 (L): HA 4.410 4.410 4.672 -0.262 RESID 13 (L): C 173.266 173.266 174.493 -1.227 RESID 13 (L): CA 54.964 54.964 54.319 0.645 RESID 13 (L): CB 43.175 43.175 44.067 -0.892 RESID 13 (L): H 7.334 7.334 7.692 -0.358 RESID 14 (K): N 125.672 125.672 123.036 2.636 RESID 14 (K): HA 5.119 5.119 5.043 0.076 RESID 14 (K): C 176.389 176.389 175.549 0.840 RESID 14 (K): CA 53.488 53.488 54.967 -1.479 RESID 14 (K): CB 34.608 34.608 35.994 -1.386 RESID 14 (K): H 8.099 8.099 8.411 -0.312 RESID 15 (G): N 111.175 111.175 108.395 2.780 RESID 15 (G): C 171.249 171.249 171.933 -0.684 RESID 15 (G): CA 44.939 44.939 46.090 -1.151 RESID 15 (G): H 8.389 8.389 8.584 -0.195 RESID 16 (E): N 120.505 120.505 119.428 1.077 RESID 16 (E): HA 5.555 5.555 5.392 0.163 RESID 16 (E): C 175.207 175.207 175.113 0.094 RESID 16 (E): CA 54.559 54.559 55.391 -0.832 RESID 16 (E): CB 33.709 33.709 34.091 -0.382 RESID 16 (E): H 8.386 8.386 8.311 0.075 RESID 17 (T): N 117.606 117.606 115.789 1.817 RESID 17 (T): HA 4.676 4.676 4.743 -0.067 RESID 17 (T): C 171.917 171.917 172.506 -0.589 RESID 17 (T): CA 60.430 60.430 60.709 -0.279 RESID 17 (T): CB 69.220 69.220 70.488 -1.268 RESID 17 (T): H 8.668 8.668 8.712 -0.044 RESID 18 (T): N 113.479 113.479 113.896 -0.417 RESID 18 (T): HA 5.815 5.815 5.426 0.389 RESID 18 (T): C 174.014 174.014 173.404 0.610 RESID 18 (T): CA 59.603 59.603 60.602 -0.999 RESID 18 (T): CB 73.088 73.088 72.226 0.862 RESID 18 (T): H 7.996 7.996 8.323 -0.327 RESID 19 (T): N 116.681 116.681 116.796 -0.115 RESID 19 (T): HA 4.649 4.649 4.651 -0.002 RESID 19 (T): C 171.167 171.167 172.839 -1.672 RESID 19 (T): CA 62.188 62.188 60.959 1.229 RESID 19 (T): CB 69.872 69.872 71.204 -1.333 RESID 19 (T): H 9.066 9.066 8.928 0.138 RESID 20 (E): N 126.457 126.457 126.368 0.089 RESID 20 (E): HA 5.554 5.554 5.142 0.412 RESID 20 (E): C 176.357 176.357 175.392 0.965 RESID 20 (E): CA 54.542 54.542 55.828 -1.286 RESID 20 (E): CB 30.996 30.996 30.558 0.438 RESID 20 (E): H 7.960 7.960 8.605 -0.645 RESID 21 (A): N 126.807 126.807 128.771 -1.964 RESID 21 (A): HA 4.836 4.836 4.707 0.129 RESID 21 (A): C 177.348 177.348 177.367 -0.019 RESID 21 (A): CA 51.360 51.360 50.736 0.624 RESID 21 (A): CB 23.609 23.609 21.631 1.978 RESID 21 (A): H 9.244 9.244 8.252 0.992 RESID 22 (V): N 117.285 117.285 117.003 0.282 RESID 22 (V): HA 4.191 4.191 4.041 0.150 RESID 22 (V): C 174.710 174.710 175.329 -0.619 RESID 22 (V): CA 63.252 63.252 64.580 -1.328 RESID 22 (V): CB 32.019 32.019 31.955 0.064 RESID 22 (V): H 8.552 8.552 8.454 0.098 RESID 23 (D): N 116.261 116.261 116.862 -0.601 RESID 23 (D): HA 4.595 4.595 4.839 -0.244 RESID 23 (D): C 174.498 174.498 175.755 -1.257 RESID 23 (D): CA 52.285 52.285 52.912 -0.627 RESID 23 (D): CB 41.722 41.722 43.078 -1.355 RESID 23 (D): H 7.240 7.240 7.729 -0.489 RESID 24 (A): N 122.884 122.884 122.911 -0.027 RESID 24 (A): HA 3.375 3.375 3.654 -0.279 RESID 24 (A): C 179.088 179.088 178.211 0.877 RESID 24 (A): CA 54.461 54.461 55.025 -0.564 RESID 24 (A): CB 17.338 17.338 18.736 -1.398 RESID 24 (A): H 8.343 8.343 8.748 -0.405 RESID 25 (A): N 122.133 122.133 121.760 0.373 RESID 25 (A): HA 3.913 3.913 4.020 -0.107 RESID 25 (A): C 180.786 180.786 178.792 1.994 RESID 25 (A): CA 54.583 54.583 55.320 -0.737 RESID 25 (A): CB 17.785 17.785 17.890 -0.105 RESID 25 (A): H 8.016 8.016 8.285 -0.269 RESID 26 (T): N 118.229 118.229 116.465 1.764 RESID 26 (T): HA 3.646 3.646 3.861 -0.215 RESID 26 (T): C 176.033 176.033 176.452 -0.419 RESID 26 (T): CA 66.682 66.682 66.681 0.001 RESID 26 (T): CB 67.741 67.741 68.170 -0.429 RESID 26 (T): H 8.287 8.287 7.952 0.335 RESID 27 (A): N 125.565 125.565 123.443 2.122 RESID 27 (A): HA 3.037 3.037 3.528 -0.491 RESID 27 (A): C 177.035 177.035 178.742 -1.707 RESID 27 (A): CA 54.653 54.653 54.876 -0.223 RESID 27 (A): CB 17.244 17.244 17.580 -0.336 RESID 27 (A): H 7.025 7.025 7.742 -0.717 RESID 28 (E): N 118.532 118.532 118.586 -0.054 RESID 28 (E): HA 2.574 2.574 3.229 -0.655 RESID 28 (E): C 177.249 177.249 178.885 -1.636 RESID 28 (E): CA 59.465 59.465 59.446 0.019 RESID 28 (E): CB 29.046 29.046 29.406 -0.360 RESID 28 (E): H 8.355 8.355 8.227 0.128 RESID 29 (K): N 118.398 118.398 119.067 -0.669 RESID 29 (K): HA 3.672 3.672 3.871 -0.199 RESID 29 (K): C 179.920 179.920 179.098 0.822 RESID 29 (K): CA 59.574 59.574 59.347 0.227 RESID 29 (K): CB 32.200 32.200 32.403 -0.203 RESID 29 (K): H 6.909 6.909 7.768 -0.859 RESID 30 (V): N 122.487 122.487 119.997 2.490 RESID 30 (V): HA 3.570 3.570 3.586 -0.016 RESID 30 (V): C 179.706 179.706 178.238 1.468 RESID 30 (V): CA 65.767 65.767 66.375 -0.608 RESID 30 (V): CB 31.583 31.583 31.122 0.461 RESID 30 (V): H 7.234 7.234 7.807 -0.573 RESID 31 (F): N 122.583 122.583 118.528 4.055 RESID 31 (F): HA 4.729 4.729 4.154 0.575 RESID 31 (F): C 178.275 178.275 178.023 0.252 RESID 31 (F): CA 56.017 56.017 61.380 -5.363 RESID 31 (F): CB 37.205 37.205 37.592 -0.387 RESID 31 (F): H 8.433 8.433 8.479 -0.046 RESID 32 (K): N 124.870 124.870 119.594 5.276 RESID 32 (K): HA 4.120 4.120 3.587 0.533 RESID 32 (K): C 179.473 179.473 178.902 0.571 RESID 32 (K): CA 59.602 59.602 60.324 -0.722 RESID 32 (K): CB 31.416 31.416 31.745 -0.330 RESID 32 (K): H 9.111 9.111 8.276 0.835 RESID 33 (Q): N 121.397 121.397 118.791 2.606 RESID 33 (Q): HA 4.000 4.000 4.061 -0.061 RESID 33 (Q): C 177.006 177.006 178.629 -1.623 RESID 33 (Q): CA 58.446 58.446 58.696 -0.250 RESID 33 (Q): CB 28.050 28.050 28.304 -0.254 RESID 33 (Q): H 7.365 7.365 7.825 -0.460 RESID 34 (Y): N 122.884 122.884 120.694 2.190 RESID 34 (Y): HA 4.215 4.215 4.160 0.055 RESID 34 (Y): C 178.925 178.925 177.461 1.464 RESID 34 (Y): CA 61.675 61.675 61.628 0.047 RESID 34 (Y): CB 38.476 38.476 38.623 -0.147 RESID 34 (Y): H 8.214 8.214 8.116 0.098 RESID 35 (A): N 124.451 124.451 121.241 3.210 RESID 35 (A): HA 3.764 3.764 4.007 -0.243 RESID 35 (A): C 179.253 179.253 179.145 0.108 RESID 35 (A): CA 56.086 56.086 55.650 0.436 RESID 35 (A): CB 17.772 17.772 18.686 -0.914 RESID 35 (A): H 9.179 9.179 8.847 0.332 RESID 36 (N): N 119.417 119.417 116.601 2.816 RESID 36 (N): HA 4.398 4.398 4.541 -0.143 RESID 36 (N): C 179.283 179.283 177.204 2.079 RESID 36 (N): CA 56.772 56.772 55.922 0.850 RESID 36 (N): CB 38.714 38.714 38.693 0.021 RESID 36 (N): H 8.179 8.179 8.685 -0.506 RESID 37 (D): N 123.269 123.269 119.962 3.307 RESID 37 (D): HA 4.307 4.307 4.410 -0.103 RESID 37 (D): C 177.086 177.086 177.749 -0.663 RESID 37 (D): CA 56.751 56.751 56.652 0.099 RESID 37 (D): CB 39.832 39.832 40.787 -0.955 RESID 37 (D): H 8.909 8.909 8.033 0.876 RESID 38 (N): N 117.244 117.244 116.150 1.094 RESID 38 (N): HA 4.541 4.541 4.613 -0.072 RESID 38 (N): C 173.947 173.947 175.435 -1.488 RESID 38 (N): CA 53.606 53.606 53.331 0.275 RESID 38 (N): CB 39.856 39.856 38.745 1.111 RESID 38 (N): H 7.353 7.353 7.759 -0.406 RESID 39 (G): N 110.019 110.019 107.504 2.515 RESID 39 (G): C 174.061 174.061 174.100 -0.039 RESID 39 (G): CA 46.675 46.675 45.397 1.278 RESID 39 (G): H 7.757 7.757 7.616 0.141 RESID 40 (V): N 122.785 122.785 121.983 0.802 RESID 40 (V): HA 4.120 4.120 4.155 -0.035 RESID 40 (V): C 173.844 173.844 174.402 -0.558 RESID 40 (V): CA 61.669 61.669 61.627 0.042 RESID 40 (V): CB 33.131 33.131 31.252 1.879 RESID 40 (V): H 8.053 8.053 7.984 0.069 RESID 41 (D): N 129.873 129.873 127.776 2.097 RESID 41 (D): HA 4.850 4.850 4.948 -0.098 RESID 41 (D): C 174.404 174.404 174.881 -0.477 RESID 41 (D): CA 52.471 52.471 53.614 -1.143 RESID 41 (D): CB 42.748 42.748 42.464 0.284 RESID 41 (D): H 8.613 8.613 8.508 0.105 RESID 42 (G): N 109.027 109.027 109.689 -0.662 RESID 42 (G): C 171.956 171.956 173.235 -1.279 RESID 42 (G): CA 45.188 45.188 44.255 0.933 RESID 42 (G): H 7.709 7.709 7.812 -0.103 RESID 43 (E): N 122.515 122.515 121.935 0.580 RESID 43 (E): HA 4.651 4.651 4.523 0.128 RESID 43 (E): C 176.951 176.951 176.212 0.739 RESID 43 (E): CA 55.444 55.444 55.259 0.185 RESID 43 (E): CB 31.302 31.302 30.659 0.643 RESID 43 (E): H 8.128 8.128 8.298 -0.170 RESID 44 (W): N 130.281 130.281 127.936 2.345 RESID 44 (W): HA 5.315 5.315 5.186 0.129 RESID 44 (W): C 176.970 176.970 177.100 -0.130 RESID 44 (W): CA 57.712 57.712 57.084 0.628 RESID 44 (W): CB 30.175 30.175 30.406 -0.231 RESID 44 (W): H 9.332 9.332 8.927 0.405 RESID 45 (T): N 116.562 116.562 113.343 3.219 RESID 45 (T): HA 4.778 4.778 4.753 0.025 RESID 45 (T): C 172.631 172.631 172.643 -0.012 RESID 45 (T): CA 60.375 60.375 60.335 0.040 RESID 45 (T): CB 72.084 72.084 71.137 0.947 RESID 45 (T): H 9.248 9.248 8.859 0.389 RESID 46 (Y): N 122.368 122.368 120.021 2.347 RESID 46 (Y): HA 4.957 4.957 4.841 0.116 RESID 46 (Y): C 173.219 173.219 173.807 -0.588 RESID 46 (Y): CA 56.658 56.658 57.620 -0.962 RESID 46 (Y): CB 41.372 41.372 41.714 -0.342 RESID 46 (Y): H 8.547 8.547 8.437 0.110 RESID 47 (D): N 130.300 130.300 127.854 2.446 RESID 47 (D): HA 4.555 4.555 4.664 -0.109 RESID 47 (D): C 174.472 174.472 175.262 -0.790 RESID 47 (D): CA 51.645 51.645 53.447 -1.802 RESID 47 (D): CB 42.778 42.778 41.517 1.261 RESID 47 (D): H 7.651 7.651 8.467 -0.816 RESID 48 (D): N 126.643 126.643 124.181 2.462 RESID 48 (D): HA 4.007 4.007 3.659 0.348 RESID 48 (D): C 177.982 177.982 177.566 0.416 RESID 48 (D): CA 56.098 56.098 56.727 -0.629 RESID 48 (D): CB 41.645 41.645 40.715 0.930 RESID 48 (D): H 8.464 8.464 8.224 0.240 RESID 49 (A): N 121.761 121.761 120.066 1.695 RESID 49 (A): HA 4.046 4.046 4.083 -0.037 RESID 49 (A): C 179.657 179.657 178.308 1.349 RESID 49 (A): CA 54.844 54.844 54.260 0.584 RESID 49 (A): CB 18.262 18.262 18.657 -0.395 RESID 49 (A): H 8.245 8.245 8.041 0.204 RESID 50 (T): N 104.981 104.981 109.945 -4.964 RESID 50 (T): HA 4.339 4.339 4.403 -0.064 RESID 50 (T): C 175.052 175.052 173.799 1.253 RESID 50 (T): CA 60.154 60.154 60.977 -0.823 RESID 50 (T): CB 69.939 69.939 69.018 0.921 RESID 50 (T): H 6.938 6.938 7.548 -0.610 RESID 51 (K): N 125.564 125.564 121.088 4.476 RESID 51 (K): HA 4.074 4.074 3.981 0.093 RESID 51 (K): C 174.849 174.849 174.748 0.101 RESID 51 (K): CA 57.218 57.218 57.648 -0.430 RESID 51 (K): CB 30.143 30.143 29.985 0.158 RESID 51 (K): H 7.793 7.793 8.002 -0.209 RESID 52 (T): N 112.674 112.674 113.535 -0.861 RESID 52 (T): HA 5.451 5.451 5.649 -0.198 RESID 52 (T): C 174.765 174.765 173.443 1.322 RESID 52 (T): CA 61.995 61.995 61.627 0.368 RESID 52 (T): CB 71.689 71.689 71.795 -0.106 RESID 52 (T): H 7.301 7.301 7.600 -0.299 RESID 53 (F): N 132.958 132.958 124.364 8.594 RESID 53 (F): HA 5.660 5.660 5.165 0.495 RESID 53 (F): C 174.538 174.538 175.250 -0.712 RESID 53 (F): CA 56.978 56.978 55.834 1.144 RESID 53 (F): CB 42.526 42.526 41.940 0.587 RESID 53 (F): H 10.394 10.394 9.361 1.033 RESID 54 (T): N 118.915 118.915 117.563 1.352 RESID 54 (T): HA 5.153 5.153 4.847 0.306 RESID 54 (T): C 172.581 172.581 172.861 -0.280 RESID 54 (T): CA 61.341 61.341 62.047 -0.706 RESID 54 (T): CB 70.776 70.776 70.804 -0.028 RESID 54 (T): H 9.060 9.060 8.536 0.524 RESID 55 (V): N 125.336 125.336 128.101 -2.765 RESID 55 (V): HA 4.429 4.429 4.148 0.281 RESID 55 (V): C 173.179 173.179 173.586 -0.407 RESID 55 (V): CA 57.851 57.851 59.169 -1.318 RESID 55 (V): CB 32.224 32.224 32.298 -0.074 RESID 55 (V): H 8.151 8.151 9.063 -0.912 RESID 56 (T): N 125.620 125.620 126.156 -0.536 RESID 56 (T): HA 4.625 4.625 5.003 -0.378 RESID 56 (T): C 173.906 173.906 174.076 -0.170 RESID 56 (T): CA 61.253 61.253 61.590 -0.337 RESID 56 (T): CB 70.692 70.692 68.769 1.923 RESID 56 (T): H 8.330 8.330 8.743 -0.413 N HA C CA CB H RESID 3 (T): 1.237 0.264 0.205 -0.470 0.208 -0.057 RESID 4 (Y): 1.440 0.073 -0.984 -1.031 1.173 0.099 RESID 5 (K): 4.101 -0.122 -1.303 0.371 -1.499 0.077 RESID 6 (L): 3.663 -0.097 -0.035 -0.324 -3.423 -0.348 RESID 7 (I): 3.640 -0.284 0.308 -0.098 -1.945 0.523 RESID 8 (L): -1.807 -0.015 -0.807 -0.154 0.006 -0.250 RESID 9 (N): 3.856 0.206 1.379 -0.844 -0.804 -0.007 RESID 10 (G): 4.019 ----- 0.016 0.832 ----- 0.023 RESID 11 (K): 3.440 -0.139 1.635 0.849 -0.274 1.094 RESID 12 (T): 2.604 0.003 -0.299 -0.388 -0.399 1.334 RESID 13 (L): 4.485 -0.262 -1.227 0.645 -0.892 -0.358 RESID 14 (K): 2.636 0.076 0.840 -1.479 -1.386 -0.312 RESID 15 (G): 2.780 ----- -0.684 -1.151 ----- -0.195 RESID 16 (E): 1.077 0.163 0.094 -0.832 -0.382 0.075 RESID 17 (T): 1.817 -0.067 -0.589 -0.279 -1.268 -0.044 RESID 18 (T): -0.417 0.389 0.610 -0.999 0.862 -0.327 RESID 19 (T): -0.115 -0.002 -1.672 1.229 -1.333 0.138 RESID 20 (E): 0.089 0.412 0.965 -1.286 0.438 -0.645 RESID 21 (A): -1.964 0.129 -0.019 0.624 1.978 0.992 RESID 22 (V): 0.282 0.150 -0.619 -1.328 0.064 0.098 RESID 23 (D): -0.601 -0.244 -1.257 -0.627 -1.355 -0.489 RESID 24 (A): -0.027 -0.279 0.877 -0.564 -1.398 -0.405 RESID 25 (A): 0.373 -0.107 1.994 -0.737 -0.105 -0.269 RESID 26 (T): 1.764 -0.215 -0.419 0.001 -0.429 0.335 RESID 27 (A): 2.122 -0.491 -1.707 -0.223 -0.336 -0.717 RESID 28 (E): -0.054 -0.655 -1.636 0.019 -0.360 0.128 RESID 29 (K): -0.669 -0.199 0.822 0.227 -0.203 -0.859 RESID 30 (V): 2.490 -0.016 1.468 -0.608 0.461 -0.573 RESID 31 (F): 4.055 0.575 0.252 -5.363 -0.387 -0.046 RESID 32 (K): 5.276 0.533 0.571 -0.722 -0.330 0.835 RESID 33 (Q): 2.606 -0.061 -1.623 -0.250 -0.254 -0.460 RESID 34 (Y): 2.190 0.055 1.464 0.047 -0.147 0.098 RESID 35 (A): 3.210 -0.243 0.108 0.436 -0.914 0.332 RESID 36 (N): 2.816 -0.143 2.079 0.850 0.021 -0.506 RESID 37 (D): 3.307 -0.103 -0.663 0.099 -0.955 0.876 RESID 38 (N): 1.094 -0.072 -1.488 0.275 1.111 -0.406 RESID 39 (G): 2.515 ----- -0.039 1.278 ----- 0.141 RESID 40 (V): 0.802 -0.035 -0.558 0.042 1.879 0.069 RESID 41 (D): 2.097 -0.098 -0.477 -1.143 0.284 0.105 RESID 42 (G): -0.662 ----- -1.279 0.933 ----- -0.103 RESID 43 (E): 0.580 0.128 0.739 0.185 0.643 -0.170 RESID 44 (W): 2.345 0.129 -0.130 0.628 -0.231 0.405 RESID 45 (T): 3.219 0.025 -0.012 0.040 0.947 0.389 RESID 46 (Y): 2.347 0.116 -0.588 -0.962 -0.342 0.110 RESID 47 (D): 2.446 -0.109 -0.790 -1.802 1.261 -0.816 RESID 48 (D): 2.462 0.348 0.416 -0.629 0.930 0.240 RESID 49 (A): 1.695 -0.037 1.349 0.584 -0.395 0.204 RESID 50 (T): -4.964 -0.064 1.253 -0.823 0.921 -0.610 RESID 51 (K): 4.476 0.093 0.101 -0.430 0.158 -0.209 RESID 52 (T): -0.861 -0.198 1.322 0.368 -0.106 -0.299 RESID 53 (F): 8.594 0.495 -0.712 1.144 0.587 1.033 RESID 54 (T): 1.352 0.306 -0.280 -0.706 -0.028 0.524 RESID 55 (V): -2.765 0.281 -0.407 -1.318 -0.074 -0.912 RESID 56 (T): -0.536 -0.378 -0.170 -0.337 1.923 -0.413 DATA CS_STAT_INFO N RMS: 2.857 ppm Count: 55 Average Difference: -1.767 +/- 2.266 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 59 Average Difference: -0.003 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.977 ppm Count: 55 Average Difference: 0.030 +/- 0.986 ppm DATA CS_STAT_INFO CA RMS: 1.052 ppm Count: 55 Average Difference: 0.300 +/- 1.017 ppm DATA CS_STAT_INFO CB RMS: 1.016 ppm Count: 50 Average Difference: 0.122 +/- 1.019 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 55 Average Difference: 0.003 +/- 0.506 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.784 113.784 108.230 5.554 RESID 2 (G): C 171.605 171.605 171.902 -0.297 RESID 2 (G): CA 44.309 44.309 44.488 -0.179 RESID 2 (G): H 8.503 8.503 8.229 0.274 RESID 3 (T): N 118.175 118.175 116.327 1.848 RESID 3 (T): HA 4.847 4.847 4.551 0.296 RESID 3 (T): C 174.049 174.049 173.764 0.285 RESID 3 (T): CA 62.606 62.606 62.575 0.031 RESID 3 (T): CB 69.335 69.335 69.852 -0.517 RESID 3 (T): H 8.120 8.120 8.142 -0.022 RESID 4 (Y): N 128.383 128.383 124.837 3.546 RESID 4 (Y): HA 5.286 5.286 5.561 -0.275 RESID 4 (Y): C 174.343 174.343 174.986 -0.643 RESID 4 (Y): CA 56.604 56.604 57.044 -0.440 RESID 4 (Y): CB 42.726 42.726 42.068 0.658 RESID 4 (Y): H 9.322 9.322 9.215 0.107 RESID 5 (K): N 124.578 124.578 121.691 2.887 RESID 5 (K): HA 5.170 5.170 5.407 -0.237 RESID 5 (K): C 172.719 172.719 174.121 -1.402 RESID 5 (K): CA 54.879 54.879 54.578 0.301 RESID 5 (K): CB 35.767 35.767 37.325 -1.558 RESID 5 (K): H 9.119 9.119 9.124 -0.005 RESID 6 (L): N 128.438 128.438 125.016 3.422 RESID 6 (L): HA 4.861 4.861 4.950 -0.089 RESID 6 (L): C 174.539 174.539 174.609 -0.070 RESID 6 (L): CA 52.515 52.515 52.840 -0.325 RESID 6 (L): CB 42.445 42.445 45.306 -2.861 RESID 6 (L): H 8.571 8.571 8.866 -0.295 RESID 7 (I): N 128.107 128.107 124.707 3.400 RESID 7 (I): HA 4.248 4.248 4.535 -0.287 RESID 7 (I): C 174.648 174.648 174.426 0.222 RESID 7 (I): CA 60.133 60.133 60.134 -0.001 RESID 7 (I): CB 37.871 37.871 39.326 -1.455 RESID 7 (I): H 9.061 9.061 8.687 0.374 RESID 8 (L): N 127.513 127.513 129.406 -1.893 RESID 8 (L): HA 4.405 4.405 4.270 0.135 RESID 8 (L): C 174.761 174.761 175.519 -0.758 RESID 8 (L): CA 54.269 54.269 54.689 -0.420 RESID 8 (L): CB 41.895 41.895 41.593 0.302 RESID 8 (L): H 8.677 8.677 8.922 -0.245 RESID 9 (N): N 128.294 128.294 124.722 3.572 RESID 9 (N): HA 5.232 5.232 4.989 0.243 RESID 9 (N): C 175.764 175.764 174.333 1.431 RESID 9 (N): CA 50.764 50.764 51.625 -0.861 RESID 9 (N): CB 37.628 37.628 38.331 -0.703 RESID 9 (N): H 8.882 8.882 8.623 0.259 RESID 10 (G): N 111.495 111.495 108.202 3.293 RESID 10 (G): C 173.460 173.460 174.627 -1.167 RESID 10 (G): CA 44.610 44.610 43.911 0.699 RESID 10 (G): H 7.891 7.891 7.982 -0.091 RESID 11 (K): N 122.984 122.984 122.455 0.529 RESID 11 (K): HA 4.013 4.013 4.243 -0.230 RESID 11 (K): C 178.927 178.927 177.848 1.079 RESID 11 (K): CA 58.952 58.952 57.926 1.026 RESID 11 (K): CB 32.461 32.461 32.147 0.314 RESID 11 (K): H 9.480 9.480 8.598 0.882 RESID 12 (T): N 110.265 110.265 110.023 0.242 RESID 12 (T): HA 4.339 4.339 4.422 -0.083 RESID 12 (T): C 173.729 173.729 174.656 -0.927 RESID 12 (T): CA 61.658 61.658 62.343 -0.685 RESID 12 (T): CB 69.583 69.583 71.278 -1.695 RESID 12 (T): H 8.793 8.793 7.682 1.111 RESID 13 (L): N 127.370 127.370 121.414 5.956 RESID 13 (L): HA 4.410 4.410 4.735 -0.325 RESID 13 (L): C 173.266 173.266 174.125 -0.859 RESID 13 (L): CA 54.964 54.964 54.488 0.476 RESID 13 (L): CB 43.175 43.175 44.429 -1.254 RESID 13 (L): H 7.334 7.334 7.887 -0.553 RESID 14 (K): N 125.672 125.672 121.619 4.053 RESID 14 (K): HA 5.119 5.119 5.104 0.015 RESID 14 (K): C 176.389 176.389 175.238 1.151 RESID 14 (K): CA 53.488 53.488 54.889 -1.401 RESID 14 (K): CB 34.608 34.608 35.852 -1.244 RESID 14 (K): H 8.099 8.099 8.316 -0.217 RESID 15 (G): N 111.175 111.175 107.775 3.400 RESID 15 (G): C 171.249 171.249 171.925 -0.676 RESID 15 (G): CA 44.939 44.939 45.824 -0.885 RESID 15 (G): H 8.389 8.389 8.442 -0.053 RESID 16 (E): N 120.505 120.505 119.509 0.996 RESID 16 (E): HA 5.555 5.555 5.397 0.158 RESID 16 (E): C 175.207 175.207 175.181 0.026 RESID 16 (E): CA 54.559 54.559 55.240 -0.681 RESID 16 (E): CB 33.709 33.709 34.028 -0.319 RESID 16 (E): H 8.386 8.386 8.534 -0.148 RESID 17 (T): N 117.606 117.606 115.981 1.625 RESID 17 (T): HA 4.676 4.676 4.699 -0.023 RESID 17 (T): C 171.917 171.917 172.167 -0.250 RESID 17 (T): CA 60.430 60.430 60.616 -0.186 RESID 17 (T): CB 69.220 69.220 70.024 -0.804 RESID 17 (T): H 8.668 8.668 8.334 0.334 RESID 18 (T): N 113.479 113.479 116.509 -3.030 RESID 18 (T): HA 5.815 5.815 5.658 0.157 RESID 18 (T): C 174.014 174.014 173.455 0.559 RESID 18 (T): CA 59.603 59.603 60.858 -1.254 RESID 18 (T): CB 73.088 73.088 72.031 1.057 RESID 18 (T): H 7.996 7.996 8.337 -0.341 RESID 19 (T): N 116.681 116.681 116.283 0.398 RESID 19 (T): HA 4.649 4.649 4.784 -0.135 RESID 19 (T): C 171.167 171.167 172.410 -1.243 RESID 19 (T): CA 62.188 62.188 61.038 1.150 RESID 19 (T): CB 69.872 69.872 70.554 -0.682 RESID 19 (T): H 9.066 9.066 9.070 -0.004 RESID 20 (E): N 126.457 126.457 125.581 0.876 RESID 20 (E): HA 5.554 5.554 5.016 0.538 RESID 20 (E): C 176.357 176.357 175.278 1.079 RESID 20 (E): CA 54.542 54.542 55.758 -1.216 RESID 20 (E): CB 30.996 30.996 30.853 0.143 RESID 20 (E): H 7.960 7.960 8.586 -0.626 RESID 21 (A): N 126.807 126.807 128.549 -1.742 RESID 21 (A): HA 4.836 4.836 4.754 0.082 RESID 21 (A): C 177.348 177.348 176.413 0.935 RESID 21 (A): CA 51.360 51.360 50.553 0.807 RESID 21 (A): CB 23.609 23.609 22.079 1.530 RESID 21 (A): H 9.244 9.244 8.561 0.683 RESID 22 (V): N 117.285 117.285 121.259 -3.974 RESID 22 (V): HA 4.191 4.191 3.925 0.266 RESID 22 (V): C 174.710 174.710 175.242 -0.532 RESID 22 (V): CA 63.252 63.252 64.636 -1.385 RESID 22 (V): CB 32.019 32.019 32.263 -0.244 RESID 22 (V): H 8.552 8.552 8.790 -0.238 RESID 23 (D): N 116.261 116.261 113.879 2.382 RESID 23 (D): HA 4.595 4.595 4.787 -0.192 RESID 23 (D): C 174.498 174.498 176.266 -1.768 RESID 23 (D): CA 52.285 52.285 52.626 -0.341 RESID 23 (D): CB 41.722 41.722 41.763 -0.041 RESID 23 (D): H 7.240 7.240 7.641 -0.401 RESID 24 (A): N 122.884 122.884 122.011 0.873 RESID 24 (A): HA 3.375 3.375 3.736 -0.361 RESID 24 (A): C 179.088 179.088 178.398 0.690 RESID 24 (A): CA 54.461 54.461 55.053 -0.593 RESID 24 (A): CB 17.338 17.338 18.328 -0.990 RESID 24 (A): H 8.343 8.343 8.674 -0.331 RESID 25 (A): N 122.133 122.133 121.777 0.356 RESID 25 (A): HA 3.913 3.913 3.950 -0.037 RESID 25 (A): C 180.786 180.786 179.592 1.194 RESID 25 (A): CA 54.583 54.583 54.762 -0.179 RESID 25 (A): CB 17.785 17.785 17.890 -0.105 RESID 25 (A): H 8.016 8.016 8.060 -0.044 RESID 26 (T): N 118.229 118.229 115.783 2.446 RESID 26 (T): HA 3.646 3.646 3.745 -0.099 RESID 26 (T): C 176.033 176.033 176.253 -0.220 RESID 26 (T): CA 66.682 66.682 67.198 -0.516 RESID 26 (T): CB 67.741 67.741 68.330 -0.589 RESID 26 (T): H 8.287 8.287 8.676 -0.389 RESID 27 (A): N 125.565 125.565 123.287 2.278 RESID 27 (A): HA 3.037 3.037 3.486 -0.449 RESID 27 (A): C 177.035 177.035 178.731 -1.696 RESID 27 (A): CA 54.653 54.653 54.897 -0.244 RESID 27 (A): CB 17.244 17.244 17.249 -0.005 RESID 27 (A): H 7.025 7.025 7.583 -0.558 RESID 28 (E): N 118.532 118.532 118.060 0.472 RESID 28 (E): HA 2.574 2.574 3.229 -0.655 RESID 28 (E): C 177.249 177.249 178.825 -1.576 RESID 28 (E): CA 59.465 59.465 59.153 0.312 RESID 28 (E): CB 29.046 29.046 29.324 -0.278 RESID 28 (E): H 8.355 8.355 8.095 0.260 RESID 29 (K): N 118.398 118.398 119.737 -1.339 RESID 29 (K): HA 3.672 3.672 3.852 -0.180 RESID 29 (K): C 179.920 179.920 179.038 0.882 RESID 29 (K): CA 59.574 59.574 59.466 0.108 RESID 29 (K): CB 32.200 32.200 32.392 -0.192 RESID 29 (K): H 6.909 6.909 7.942 -1.033 RESID 30 (V): N 122.487 122.487 119.954 2.533 RESID 30 (V): HA 3.570 3.570 3.634 -0.064 RESID 30 (V): C 179.706 179.706 178.400 1.306 RESID 30 (V): CA 65.767 65.767 66.537 -0.770 RESID 30 (V): CB 31.583 31.583 31.101 0.482 RESID 30 (V): H 7.234 7.234 8.220 -0.986 RESID 31 (F): N 122.583 122.583 118.684 3.899 RESID 31 (F): HA 4.729 4.729 4.303 0.426 RESID 31 (F): C 178.275 178.275 178.163 0.112 RESID 31 (F): CA 56.017 56.017 59.921 -3.904 RESID 31 (F): CB 37.205 37.205 37.556 -0.351 RESID 31 (F): H 8.433 8.433 8.348 0.085 RESID 32 (K): N 124.870 124.870 120.063 4.807 RESID 32 (K): HA 4.120 4.120 3.704 0.416 RESID 32 (K): C 179.473 179.473 179.010 0.463 RESID 32 (K): CA 59.602 59.602 60.487 -0.885 RESID 32 (K): CB 31.416 31.416 31.751 -0.335 RESID 32 (K): H 9.111 9.111 8.226 0.885 RESID 33 (Q): N 121.397 121.397 118.860 2.537 RESID 33 (Q): HA 4.000 4.000 4.072 -0.072 RESID 33 (Q): C 177.006 177.006 178.499 -1.493 RESID 33 (Q): CA 58.446 58.446 58.792 -0.346 RESID 33 (Q): CB 28.050 28.050 28.417 -0.367 RESID 33 (Q): H 7.365 7.365 8.129 -0.763 RESID 34 (Y): N 122.884 122.884 120.887 1.997 RESID 34 (Y): HA 4.215 4.215 4.165 0.050 RESID 34 (Y): C 178.925 178.925 177.339 1.586 RESID 34 (Y): CA 61.675 61.675 61.451 0.224 RESID 34 (Y): CB 38.476 38.476 38.599 -0.123 RESID 34 (Y): H 8.214 8.214 8.228 -0.014 RESID 35 (A): N 124.451 124.451 121.049 3.402 RESID 35 (A): HA 3.764 3.764 3.900 -0.136 RESID 35 (A): C 179.253 179.253 179.569 -0.316 RESID 35 (A): CA 56.086 56.086 55.243 0.843 RESID 35 (A): CB 17.772 17.772 18.294 -0.522 RESID 35 (A): H 9.179 9.179 8.950 0.229 RESID 36 (N): N 119.417 119.417 116.659 2.758 RESID 36 (N): HA 4.398 4.398 4.422 -0.024 RESID 36 (N): C 179.283 179.283 177.287 1.996 RESID 36 (N): CA 56.772 56.772 56.088 0.684 RESID 36 (N): CB 38.714 38.714 38.538 0.177 RESID 36 (N): H 8.179 8.179 8.655 -0.476 RESID 37 (D): N 123.269 123.269 119.381 3.888 RESID 37 (D): HA 4.307 4.307 4.393 -0.086 RESID 37 (D): C 177.086 177.086 177.964 -0.878 RESID 37 (D): CA 56.751 56.751 56.551 0.200 RESID 37 (D): CB 39.832 39.832 40.860 -1.028 RESID 37 (D): H 8.909 8.909 7.933 0.976 RESID 38 (N): N 117.244 117.244 114.877 2.367 RESID 38 (N): HA 4.541 4.541 4.640 -0.099 RESID 38 (N): C 173.947 173.947 175.188 -1.241 RESID 38 (N): CA 53.606 53.606 53.544 0.062 RESID 38 (N): CB 39.856 39.856 39.032 0.823 RESID 38 (N): H 7.353 7.353 7.492 -0.139 RESID 39 (G): N 110.019 110.019 107.111 2.908 RESID 39 (G): C 174.061 174.061 173.708 0.353 RESID 39 (G): CA 46.675 46.675 45.386 1.289 RESID 39 (G): H 7.757 7.757 7.559 0.198 RESID 40 (V): N 122.785 122.785 120.394 2.391 RESID 40 (V): HA 4.120 4.120 4.214 -0.094 RESID 40 (V): C 173.844 173.844 173.974 -0.130 RESID 40 (V): CA 61.669 61.669 61.312 0.357 RESID 40 (V): CB 33.131 33.131 33.117 0.014 RESID 40 (V): H 8.053 8.053 7.887 0.166 RESID 41 (D): N 129.873 129.873 128.214 1.659 RESID 41 (D): HA 4.850 4.850 4.937 -0.087 RESID 41 (D): C 174.404 174.404 174.889 -0.485 RESID 41 (D): CA 52.471 52.471 54.302 -1.831 RESID 41 (D): CB 42.748 42.748 43.226 -0.478 RESID 41 (D): H 8.613 8.613 8.123 0.490 RESID 42 (G): N 109.027 109.027 111.449 -2.422 RESID 42 (G): C 171.956 171.956 173.159 -1.203 RESID 42 (G): CA 45.188 45.188 44.435 0.753 RESID 42 (G): H 7.709 7.709 7.908 -0.199 RESID 43 (E): N 122.515 122.515 122.504 0.011 RESID 43 (E): HA 4.651 4.651 4.547 0.104 RESID 43 (E): C 176.951 176.951 176.208 0.743 RESID 43 (E): CA 55.444 55.444 55.242 0.202 RESID 43 (E): CB 31.302 31.302 30.505 0.797 RESID 43 (E): H 8.128 8.128 8.232 -0.104 RESID 44 (W): N 130.281 130.281 128.377 1.904 RESID 44 (W): HA 5.315 5.315 5.391 -0.076 RESID 44 (W): C 176.970 176.970 177.249 -0.279 RESID 44 (W): CA 57.712 57.712 56.903 0.809 RESID 44 (W): CB 30.175 30.175 30.442 -0.267 RESID 44 (W): H 9.332 9.332 8.872 0.460 RESID 45 (T): N 116.562 116.562 114.059 2.503 RESID 45 (T): HA 4.778 4.778 4.896 -0.118 RESID 45 (T): C 172.631 172.631 172.713 -0.082 RESID 45 (T): CA 60.375 60.375 60.306 0.069 RESID 45 (T): CB 72.084 72.084 71.537 0.547 RESID 45 (T): H 9.248 9.248 9.302 -0.054 RESID 46 (Y): N 122.368 122.368 121.113 1.255 RESID 46 (Y): HA 4.957 4.957 4.966 -0.009 RESID 46 (Y): C 173.219 173.219 173.925 -0.706 RESID 46 (Y): CA 56.658 56.658 57.438 -0.780 RESID 46 (Y): CB 41.372 41.372 41.993 -0.621 RESID 46 (Y): H 8.547 8.547 8.462 0.085 RESID 47 (D): N 130.300 130.300 128.179 2.121 RESID 47 (D): HA 4.555 4.555 4.647 -0.092 RESID 47 (D): C 174.472 174.472 175.200 -0.728 RESID 47 (D): CA 51.645 51.645 53.547 -1.902 RESID 47 (D): CB 42.778 42.778 41.990 0.788 RESID 47 (D): H 7.651 7.651 8.527 -0.876 RESID 48 (D): N 126.643 126.643 123.944 2.699 RESID 48 (D): HA 4.007 4.007 3.880 0.127 RESID 48 (D): C 177.982 177.982 177.351 0.631 RESID 48 (D): CA 56.098 56.098 56.381 -0.283 RESID 48 (D): CB 41.645 41.645 40.797 0.848 RESID 48 (D): H 8.464 8.464 8.342 0.122 RESID 49 (A): N 121.761 121.761 119.759 2.002 RESID 49 (A): HA 4.046 4.046 4.105 -0.059 RESID 49 (A): C 179.657 179.657 178.457 1.200 RESID 49 (A): CA 54.844 54.844 54.186 0.658 RESID 49 (A): CB 18.262 18.262 18.684 -0.422 RESID 49 (A): H 8.245 8.245 7.947 0.298 RESID 50 (T): N 104.981 104.981 109.190 -4.209 RESID 50 (T): HA 4.339 4.339 4.381 -0.042 RESID 50 (T): C 175.052 175.052 173.597 1.455 RESID 50 (T): CA 60.154 60.154 60.695 -0.541 RESID 50 (T): CB 69.939 69.939 69.230 0.709 RESID 50 (T): H 6.938 6.938 7.373 -0.435 RESID 51 (K): N 125.564 125.564 119.593 5.971 RESID 51 (K): HA 4.074 4.074 3.868 0.206 RESID 51 (K): C 174.849 174.849 175.124 -0.275 RESID 51 (K): CA 57.218 57.218 57.231 -0.013 RESID 51 (K): CB 30.143 30.143 30.428 -0.285 RESID 51 (K): H 7.793 7.793 7.252 0.541 RESID 52 (T): N 112.674 112.674 113.443 -0.769 RESID 52 (T): HA 5.451 5.451 5.688 -0.237 RESID 52 (T): C 174.765 174.765 173.248 1.517 RESID 52 (T): CA 61.995 61.995 61.566 0.429 RESID 52 (T): CB 71.689 71.689 72.188 -0.499 RESID 52 (T): H 7.301 7.301 7.695 -0.394 RESID 53 (F): N 132.958 132.958 121.508 11.450 RESID 53 (F): HA 5.660 5.660 5.334 0.326 RESID 53 (F): C 174.538 174.538 174.953 -0.415 RESID 53 (F): CA 56.978 56.978 56.916 0.062 RESID 53 (F): CB 42.526 42.526 43.998 -1.472 RESID 53 (F): H 10.394 10.394 9.400 0.994 RESID 54 (T): N 118.915 118.915 118.019 0.896 RESID 54 (T): HA 5.153 5.153 5.051 0.102 RESID 54 (T): C 172.581 172.581 172.702 -0.121 RESID 54 (T): CA 61.341 61.341 61.790 -0.449 RESID 54 (T): CB 70.776 70.776 71.794 -1.018 RESID 54 (T): H 9.060 9.060 8.655 0.405 RESID 55 (V): N 125.336 125.336 126.968 -1.632 RESID 55 (V): HA 4.429 4.429 4.415 0.014 RESID 55 (V): C 173.179 173.179 173.653 -0.474 RESID 55 (V): CA 57.851 57.851 59.068 -1.217 RESID 55 (V): CB 32.224 32.224 32.917 -0.693 RESID 55 (V): H 8.151 8.151 8.795 -0.644 RESID 56 (T): N 125.620 125.620 126.071 -0.451 RESID 56 (T): HA 4.625 4.625 4.745 -0.120 RESID 56 (T): C 173.906 173.906 174.378 -0.472 RESID 56 (T): CA 61.253 61.253 61.378 -0.125 RESID 56 (T): CB 70.692 70.692 68.334 2.358 RESID 56 (T): H 8.330 8.330 8.858 -0.528 N HA C CA CB H RESID 3 (T): 1.848 0.296 0.285 0.031 -0.517 -0.022 RESID 4 (Y): 3.546 -0.275 -0.643 -0.440 0.658 0.107 RESID 5 (K): 2.887 -0.237 -1.402 0.301 -1.558 -0.005 RESID 6 (L): 3.422 -0.089 -0.070 -0.325 -2.861 -0.295 RESID 7 (I): 3.400 -0.287 0.222 -0.001 -1.455 0.374 RESID 8 (L): -1.893 0.135 -0.758 -0.420 0.302 -0.245 RESID 9 (N): 3.572 0.243 1.431 -0.861 -0.703 0.259 RESID 10 (G): 3.293 ----- -1.167 0.699 ----- -0.091 RESID 11 (K): 0.529 -0.230 1.079 1.026 0.314 0.882 RESID 12 (T): 0.242 -0.083 -0.927 -0.685 -1.695 1.111 RESID 13 (L): 5.956 -0.325 -0.859 0.476 -1.254 -0.553 RESID 14 (K): 4.053 0.015 1.151 -1.401 -1.244 -0.217 RESID 15 (G): 3.400 ----- -0.676 -0.885 ----- -0.053 RESID 16 (E): 0.996 0.158 0.026 -0.681 -0.319 -0.148 RESID 17 (T): 1.625 -0.023 -0.250 -0.186 -0.804 0.334 RESID 18 (T): -3.030 0.157 0.559 -1.254 1.057 -0.341 RESID 19 (T): 0.398 -0.135 -1.243 1.150 -0.682 -0.004 RESID 20 (E): 0.876 0.538 1.079 -1.216 0.143 -0.626 RESID 21 (A): -1.742 0.082 0.935 0.807 1.530 0.683 RESID 22 (V): -3.974 0.266 -0.532 -1.385 -0.244 -0.238 RESID 23 (D): 2.382 -0.192 -1.768 -0.341 -0.041 -0.401 RESID 24 (A): 0.873 -0.361 0.690 -0.593 -0.990 -0.331 RESID 25 (A): 0.356 -0.037 1.194 -0.179 -0.105 -0.044 RESID 26 (T): 2.446 -0.099 -0.220 -0.516 -0.589 -0.389 RESID 27 (A): 2.278 -0.449 -1.696 -0.244 -0.005 -0.558 RESID 28 (E): 0.472 -0.655 -1.576 0.312 -0.278 0.260 RESID 29 (K): -1.339 -0.180 0.882 0.108 -0.192 -1.033 RESID 30 (V): 2.533 -0.064 1.306 -0.770 0.482 -0.986 RESID 31 (F): 3.899 0.426 0.112 -3.904 -0.351 0.085 RESID 32 (K): 4.807 0.416 0.463 -0.885 -0.335 0.885 RESID 33 (Q): 2.537 -0.072 -1.493 -0.346 -0.367 -0.763 RESID 34 (Y): 1.997 0.050 1.586 0.224 -0.123 -0.014 RESID 35 (A): 3.402 -0.136 -0.316 0.843 -0.522 0.229 RESID 36 (N): 2.758 -0.024 1.996 0.684 0.177 -0.476 RESID 37 (D): 3.888 -0.086 -0.878 0.200 -1.028 0.976 RESID 38 (N): 2.367 -0.099 -1.241 0.062 0.823 -0.139 RESID 39 (G): 2.908 ----- 0.353 1.289 ----- 0.198 RESID 40 (V): 2.391 -0.094 -0.130 0.357 0.014 0.166 RESID 41 (D): 1.659 -0.087 -0.485 -1.831 -0.478 0.490 RESID 42 (G): -2.422 ----- -1.203 0.753 ----- -0.199 RESID 43 (E): 0.011 0.104 0.743 0.202 0.797 -0.104 RESID 44 (W): 1.904 -0.076 -0.279 0.809 -0.267 0.460 RESID 45 (T): 2.503 -0.118 -0.082 0.069 0.547 -0.054 RESID 46 (Y): 1.255 -0.009 -0.706 -0.780 -0.621 0.085 RESID 47 (D): 2.121 -0.092 -0.728 -1.902 0.788 -0.876 RESID 48 (D): 2.699 0.127 0.631 -0.283 0.848 0.122 RESID 49 (A): 2.002 -0.059 1.200 0.658 -0.422 0.298 RESID 50 (T): -4.209 -0.042 1.455 -0.541 0.709 -0.435 RESID 51 (K): 5.971 0.206 -0.275 -0.013 -0.285 0.541 RESID 52 (T): -0.769 -0.237 1.517 0.429 -0.499 -0.394 RESID 53 (F): 11.450 0.326 -0.415 0.062 -1.472 0.994 RESID 54 (T): 0.896 0.102 -0.121 -0.449 -1.018 0.405 RESID 55 (V): -1.632 0.014 -0.474 -1.217 -0.693 -0.644 RESID 56 (T): -0.451 -0.120 -0.472 -0.125 2.358 -0.528 DATA CS_STAT_INFO N RMS: 3.178 ppm Count: 55 Average Difference: -1.798 +/- 2.645 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 59 Average Difference: 0.031 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 0.955 ppm Count: 55 Average Difference: 0.045 +/- 0.962 ppm DATA CS_STAT_INFO CA RMS: 0.915 ppm Count: 55 Average Difference: 0.242 +/- 0.891 ppm DATA CS_STAT_INFO CB RMS: 0.918 ppm Count: 50 Average Difference: 0.249 +/- 0.893 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 55 Average Difference: 0.018 +/- 0.497 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.784 113.784 108.249 5.535 RESID 2 (G): C 171.605 171.605 172.044 -0.439 RESID 2 (G): CA 44.309 44.309 44.550 -0.241 RESID 2 (G): H 8.503 8.503 8.222 0.281 RESID 3 (T): N 118.175 118.175 116.982 1.193 RESID 3 (T): HA 4.847 4.847 4.670 0.177 RESID 3 (T): C 174.049 174.049 174.234 -0.185 RESID 3 (T): CA 62.606 62.606 62.771 -0.165 RESID 3 (T): CB 69.335 69.335 68.831 0.504 RESID 3 (T): H 8.120 8.120 8.235 -0.115 RESID 4 (Y): N 128.383 128.383 126.319 2.064 RESID 4 (Y): HA 5.286 5.286 5.212 0.074 RESID 4 (Y): C 174.343 174.343 175.308 -0.965 RESID 4 (Y): CA 56.604 56.604 57.541 -0.937 RESID 4 (Y): CB 42.726 42.726 41.613 1.113 RESID 4 (Y): H 9.322 9.322 9.358 -0.036 RESID 5 (K): N 124.578 124.578 120.355 4.223 RESID 5 (K): HA 5.170 5.170 5.225 -0.055 RESID 5 (K): C 172.719 172.719 174.017 -1.298 RESID 5 (K): CA 54.879 54.879 54.608 0.271 RESID 5 (K): CB 35.767 35.767 37.176 -1.409 RESID 5 (K): H 9.119 9.119 9.158 -0.039 RESID 6 (L): N 128.438 128.438 125.067 3.371 RESID 6 (L): HA 4.861 4.861 5.040 -0.179 RESID 6 (L): C 174.539 174.539 174.586 -0.047 RESID 6 (L): CA 52.515 52.515 52.932 -0.417 RESID 6 (L): CB 42.445 42.445 45.943 -3.498 RESID 6 (L): H 8.571 8.571 8.935 -0.364 RESID 7 (I): N 128.107 128.107 125.564 2.543 RESID 7 (I): HA 4.248 4.248 4.485 -0.237 RESID 7 (I): C 174.648 174.648 174.377 0.271 RESID 7 (I): CA 60.133 60.133 60.287 -0.154 RESID 7 (I): CB 37.871 37.871 39.203 -1.332 RESID 7 (I): H 9.061 9.061 8.881 0.180 RESID 8 (L): N 127.513 127.513 129.662 -2.149 RESID 8 (L): HA 4.405 4.405 4.328 0.077 RESID 8 (L): C 174.761 174.761 175.648 -0.887 RESID 8 (L): CA 54.269 54.269 54.602 -0.333 RESID 8 (L): CB 41.895 41.895 41.514 0.381 RESID 8 (L): H 8.677 8.677 8.947 -0.270 RESID 9 (N): N 128.294 128.294 124.459 3.835 RESID 9 (N): HA 5.232 5.232 4.953 0.279 RESID 9 (N): C 175.764 175.764 174.815 0.949 RESID 9 (N): CA 50.764 50.764 51.538 -0.774 RESID 9 (N): CB 37.628 37.628 38.096 -0.468 RESID 9 (N): H 8.882 8.882 8.733 0.149 RESID 10 (G): N 111.495 111.495 107.985 3.510 RESID 10 (G): C 173.460 173.460 173.956 -0.496 RESID 10 (G): CA 44.610 44.610 44.224 0.386 RESID 10 (G): H 7.891 7.891 7.802 0.089 RESID 11 (K): N 122.984 122.984 120.418 2.566 RESID 11 (K): HA 4.013 4.013 4.118 -0.105 RESID 11 (K): C 178.927 178.927 178.668 0.259 RESID 11 (K): CA 58.952 58.952 58.563 0.389 RESID 11 (K): CB 32.461 32.461 32.535 -0.074 RESID 11 (K): H 9.480 9.480 8.517 0.963 RESID 12 (T): N 110.265 110.265 109.262 1.003 RESID 12 (T): HA 4.339 4.339 4.365 -0.026 RESID 12 (T): C 173.729 173.729 174.009 -0.280 RESID 12 (T): CA 61.658 61.658 63.138 -1.480 RESID 12 (T): CB 69.583 69.583 69.628 -0.045 RESID 12 (T): H 8.793 8.793 8.196 0.597 RESID 13 (L): N 127.370 127.370 123.440 3.930 RESID 13 (L): HA 4.410 4.410 4.698 -0.288 RESID 13 (L): C 173.266 173.266 174.825 -1.559 RESID 13 (L): CA 54.964 54.964 54.540 0.424 RESID 13 (L): CB 43.175 43.175 44.815 -1.640 RESID 13 (L): H 7.334 7.334 7.716 -0.382 RESID 14 (K): N 125.672 125.672 123.633 2.039 RESID 14 (K): HA 5.119 5.119 5.184 -0.065 RESID 14 (K): C 176.389 176.389 175.953 0.436 RESID 14 (K): CA 53.488 53.488 54.958 -1.470 RESID 14 (K): CB 34.608 34.608 35.116 -0.508 RESID 14 (K): H 8.099 8.099 8.406 -0.307 RESID 15 (G): N 111.175 111.175 108.889 2.286 RESID 15 (G): C 171.249 171.249 171.884 -0.635 RESID 15 (G): CA 44.939 44.939 45.658 -0.719 RESID 15 (G): H 8.389 8.389 8.538 -0.149 RESID 16 (E): N 120.505 120.505 119.053 1.452 RESID 16 (E): HA 5.555 5.555 5.403 0.152 RESID 16 (E): C 175.207 175.207 174.893 0.314 RESID 16 (E): CA 54.559 54.559 55.480 -0.921 RESID 16 (E): CB 33.709 33.709 34.014 -0.305 RESID 16 (E): H 8.386 8.386 8.489 -0.103 RESID 17 (T): N 117.606 117.606 115.423 2.183 RESID 17 (T): HA 4.676 4.676 4.700 -0.024 RESID 17 (T): C 171.917 171.917 172.347 -0.430 RESID 17 (T): CA 60.430 60.430 61.097 -0.667 RESID 17 (T): CB 69.220 69.220 70.219 -0.999 RESID 17 (T): H 8.668 8.668 8.636 0.032 RESID 18 (T): N 113.479 113.479 115.315 -1.836 RESID 18 (T): HA 5.815 5.815 5.378 0.437 RESID 18 (T): C 174.014 174.014 173.325 0.689 RESID 18 (T): CA 59.603 59.603 60.450 -0.847 RESID 18 (T): CB 73.088 73.088 71.918 1.170 RESID 18 (T): H 7.996 7.996 8.325 -0.329 RESID 19 (T): N 116.681 116.681 116.952 -0.271 RESID 19 (T): HA 4.649 4.649 4.752 -0.103 RESID 19 (T): C 171.167 171.167 172.523 -1.356 RESID 19 (T): CA 62.188 62.188 61.013 1.175 RESID 19 (T): CB 69.872 69.872 70.553 -0.681 RESID 19 (T): H 9.066 9.066 9.056 0.010 RESID 20 (E): N 126.457 126.457 126.550 -0.093 RESID 20 (E): HA 5.554 5.554 5.046 0.508 RESID 20 (E): C 176.357 176.357 175.383 0.974 RESID 20 (E): CA 54.542 54.542 56.086 -1.544 RESID 20 (E): CB 30.996 30.996 30.380 0.616 RESID 20 (E): H 7.960 7.960 8.619 -0.659 RESID 21 (A): N 126.807 126.807 128.737 -1.930 RESID 21 (A): HA 4.836 4.836 4.686 0.150 RESID 21 (A): C 177.348 177.348 176.607 0.741 RESID 21 (A): CA 51.360 51.360 50.426 0.934 RESID 21 (A): CB 23.609 23.609 21.711 1.898 RESID 21 (A): H 9.244 9.244 8.453 0.791 RESID 22 (V): N 117.285 117.285 119.477 -2.192 RESID 22 (V): HA 4.191 4.191 3.986 0.205 RESID 22 (V): C 174.710 174.710 174.623 0.087 RESID 22 (V): CA 63.252 63.252 63.925 -0.673 RESID 22 (V): CB 32.019 32.019 32.247 -0.228 RESID 22 (V): H 8.552 8.552 8.771 -0.219 RESID 23 (D): N 116.261 116.261 113.504 2.757 RESID 23 (D): HA 4.595 4.595 4.879 -0.284 RESID 23 (D): C 174.498 174.498 175.753 -1.255 RESID 23 (D): CA 52.285 52.285 52.775 -0.490 RESID 23 (D): CB 41.722 41.722 42.598 -0.876 RESID 23 (D): H 7.240 7.240 7.571 -0.331 RESID 24 (A): N 122.884 122.884 121.554 1.330 RESID 24 (A): HA 3.375 3.375 3.966 -0.591 RESID 24 (A): C 179.088 179.088 178.847 0.241 RESID 24 (A): CA 54.461 54.461 55.078 -0.617 RESID 24 (A): CB 17.338 17.338 18.594 -1.256 RESID 24 (A): H 8.343 8.343 8.776 -0.433 RESID 25 (A): N 122.133 122.133 122.705 -0.572 RESID 25 (A): HA 3.913 3.913 4.071 -0.158 RESID 25 (A): C 180.786 180.786 179.370 1.416 RESID 25 (A): CA 54.583 54.583 54.749 -0.166 RESID 25 (A): CB 17.785 17.785 18.161 -0.376 RESID 25 (A): H 8.016 8.016 7.971 0.045 RESID 26 (T): N 118.229 118.229 115.755 2.474 RESID 26 (T): HA 3.646 3.646 3.724 -0.078 RESID 26 (T): C 176.033 176.033 176.370 -0.337 RESID 26 (T): CA 66.682 66.682 67.180 -0.498 RESID 26 (T): CB 67.741 67.741 68.303 -0.562 RESID 26 (T): H 8.287 8.287 8.509 -0.222 RESID 27 (A): N 125.565 125.565 123.225 2.340 RESID 27 (A): HA 3.037 3.037 3.467 -0.430 RESID 27 (A): C 177.035 177.035 178.702 -1.667 RESID 27 (A): CA 54.653 54.653 54.782 -0.129 RESID 27 (A): CB 17.244 17.244 17.474 -0.230 RESID 27 (A): H 7.025 7.025 7.633 -0.608 RESID 28 (E): N 118.532 118.532 118.780 -0.248 RESID 28 (E): HA 2.574 2.574 3.168 -0.594 RESID 28 (E): C 177.249 177.249 178.839 -1.590 RESID 28 (E): CA 59.465 59.465 59.443 0.022 RESID 28 (E): CB 29.046 29.046 29.361 -0.315 RESID 28 (E): H 8.355 8.355 8.265 0.090 RESID 29 (K): N 118.398 118.398 119.002 -0.604 RESID 29 (K): HA 3.672 3.672 3.870 -0.198 RESID 29 (K): C 179.920 179.920 179.068 0.852 RESID 29 (K): CA 59.574 59.574 59.324 0.251 RESID 29 (K): CB 32.200 32.200 32.416 -0.216 RESID 29 (K): H 6.909 6.909 7.777 -0.868 RESID 30 (V): N 122.487 122.487 120.018 2.469 RESID 30 (V): HA 3.570 3.570 3.573 -0.003 RESID 30 (V): C 179.706 179.706 178.237 1.469 RESID 30 (V): CA 65.767 65.767 66.461 -0.694 RESID 30 (V): CB 31.583 31.583 31.062 0.521 RESID 30 (V): H 7.234 7.234 7.785 -0.551 RESID 31 (F): N 122.583 122.583 118.449 4.134 RESID 31 (F): HA 4.729 4.729 4.191 0.538 RESID 31 (F): C 178.275 178.275 178.109 0.166 RESID 31 (F): CA 56.017 56.017 61.394 -5.377 RESID 31 (F): CB 37.205 37.205 37.556 -0.351 RESID 31 (F): H 8.433 8.433 8.431 0.002 RESID 32 (K): N 124.870 124.870 119.779 5.091 RESID 32 (K): HA 4.120 4.120 3.739 0.381 RESID 32 (K): C 179.473 179.473 178.996 0.477 RESID 32 (K): CA 59.602 59.602 60.393 -0.791 RESID 32 (K): CB 31.416 31.416 31.735 -0.319 RESID 32 (K): H 9.111 9.111 8.194 0.917 RESID 33 (Q): N 121.397 121.397 118.871 2.526 RESID 33 (Q): HA 4.000 4.000 4.066 -0.066 RESID 33 (Q): C 177.006 177.006 178.594 -1.588 RESID 33 (Q): CA 58.446 58.446 58.532 -0.086 RESID 33 (Q): CB 28.050 28.050 28.229 -0.179 RESID 33 (Q): H 7.365 7.365 7.983 -0.618 RESID 34 (Y): N 122.884 122.884 121.053 1.831 RESID 34 (Y): HA 4.215 4.215 4.159 0.056 RESID 34 (Y): C 178.925 178.925 177.397 1.528 RESID 34 (Y): CA 61.675 61.675 61.512 0.163 RESID 34 (Y): CB 38.476 38.476 38.623 -0.147 RESID 34 (Y): H 8.214 8.214 8.235 -0.021 RESID 35 (A): N 124.451 124.451 120.874 3.577 RESID 35 (A): HA 3.764 3.764 3.912 -0.148 RESID 35 (A): C 179.253 179.253 179.513 -0.260 RESID 35 (A): CA 56.086 56.086 55.347 0.739 RESID 35 (A): CB 17.772 17.772 18.342 -0.570 RESID 35 (A): H 9.179 9.179 8.952 0.227 RESID 36 (N): N 119.417 119.417 116.430 2.987 RESID 36 (N): HA 4.398 4.398 4.533 -0.135 RESID 36 (N): C 179.283 179.283 177.146 2.137 RESID 36 (N): CA 56.772 56.772 56.001 0.771 RESID 36 (N): CB 38.714 38.714 38.655 0.059 RESID 36 (N): H 8.179 8.179 8.679 -0.500 RESID 37 (D): N 123.269 123.269 119.245 4.024 RESID 37 (D): HA 4.307 4.307 4.405 -0.098 RESID 37 (D): C 177.086 177.086 177.760 -0.674 RESID 37 (D): CA 56.751 56.751 56.499 0.252 RESID 37 (D): CB 39.832 39.832 40.834 -1.002 RESID 37 (D): H 8.909 8.909 7.948 0.961 RESID 38 (N): N 117.244 117.244 114.597 2.647 RESID 38 (N): HA 4.541 4.541 4.661 -0.120 RESID 38 (N): C 173.947 173.947 175.584 -1.637 RESID 38 (N): CA 53.606 53.606 53.257 0.349 RESID 38 (N): CB 39.856 39.856 39.078 0.778 RESID 38 (N): H 7.353 7.353 7.472 -0.119 RESID 39 (G): N 110.019 110.019 107.140 2.879 RESID 39 (G): C 174.061 174.061 174.088 -0.027 RESID 39 (G): CA 46.675 46.675 45.154 1.521 RESID 39 (G): H 7.757 7.757 7.681 0.076 RESID 40 (V): N 122.785 122.785 121.250 1.535 RESID 40 (V): HA 4.120 4.120 4.262 -0.142 RESID 40 (V): C 173.844 173.844 174.276 -0.432 RESID 40 (V): CA 61.669 61.669 60.921 0.748 RESID 40 (V): CB 33.131 33.131 31.744 1.387 RESID 40 (V): H 8.053 8.053 8.052 0.001 RESID 41 (D): N 129.873 129.873 127.959 1.914 RESID 41 (D): HA 4.850 4.850 4.935 -0.085 RESID 41 (D): C 174.404 174.404 174.773 -0.369 RESID 41 (D): CA 52.471 52.471 54.122 -1.651 RESID 41 (D): CB 42.748 42.748 42.459 0.289 RESID 41 (D): H 8.613 8.613 8.459 0.154 RESID 42 (G): N 109.027 109.027 110.381 -1.354 RESID 42 (G): C 171.956 171.956 173.158 -1.202 RESID 42 (G): CA 45.188 45.188 44.558 0.630 RESID 42 (G): H 7.709 7.709 7.786 -0.077 RESID 43 (E): N 122.515 122.515 122.557 -0.042 RESID 43 (E): HA 4.651 4.651 4.555 0.096 RESID 43 (E): C 176.951 176.951 176.102 0.849 RESID 43 (E): CA 55.444 55.444 55.275 0.169 RESID 43 (E): CB 31.302 31.302 30.651 0.651 RESID 43 (E): H 8.128 8.128 8.272 -0.144 RESID 44 (W): N 130.281 130.281 128.132 2.149 RESID 44 (W): HA 5.315 5.315 5.199 0.116 RESID 44 (W): C 176.970 176.970 176.894 0.076 RESID 44 (W): CA 57.712 57.712 56.959 0.753 RESID 44 (W): CB 30.175 30.175 30.739 -0.564 RESID 44 (W): H 9.332 9.332 8.875 0.457 RESID 45 (T): N 116.562 116.562 113.742 2.820 RESID 45 (T): HA 4.778 4.778 4.676 0.102 RESID 45 (T): C 172.631 172.631 172.734 -0.103 RESID 45 (T): CA 60.375 60.375 60.095 0.280 RESID 45 (T): CB 72.084 72.084 71.224 0.860 RESID 45 (T): H 9.248 9.248 8.733 0.515 RESID 46 (Y): N 122.368 122.368 119.050 3.318 RESID 46 (Y): HA 4.957 4.957 4.741 0.216 RESID 46 (Y): C 173.219 173.219 173.923 -0.704 RESID 46 (Y): CA 56.658 56.658 57.746 -1.088 RESID 46 (Y): CB 41.372 41.372 41.540 -0.168 RESID 46 (Y): H 8.547 8.547 8.339 0.208 RESID 47 (D): N 130.300 130.300 127.622 2.678 RESID 47 (D): HA 4.555 4.555 4.659 -0.104 RESID 47 (D): C 174.472 174.472 175.126 -0.654 RESID 47 (D): CA 51.645 51.645 53.587 -1.942 RESID 47 (D): CB 42.778 42.778 41.754 1.024 RESID 47 (D): H 7.651 7.651 8.351 -0.700 RESID 48 (D): N 126.643 126.643 123.765 2.878 RESID 48 (D): HA 4.007 4.007 3.788 0.219 RESID 48 (D): C 177.982 177.982 177.949 0.033 RESID 48 (D): CA 56.098 56.098 56.644 -0.546 RESID 48 (D): CB 41.645 41.645 40.749 0.896 RESID 48 (D): H 8.464 8.464 8.375 0.089 RESID 49 (A): N 121.761 121.761 120.810 0.951 RESID 49 (A): HA 4.046 4.046 4.082 -0.036 RESID 49 (A): C 179.657 179.657 178.631 1.026 RESID 49 (A): CA 54.844 54.844 54.578 0.266 RESID 49 (A): CB 18.262 18.262 18.655 -0.393 RESID 49 (A): H 8.245 8.245 8.064 0.181 RESID 50 (T): N 104.981 104.981 110.458 -5.477 RESID 50 (T): HA 4.339 4.339 4.408 -0.069 RESID 50 (T): C 175.052 175.052 173.449 1.603 RESID 50 (T): CA 60.154 60.154 61.041 -0.887 RESID 50 (T): CB 69.939 69.939 68.838 1.101 RESID 50 (T): H 6.938 6.938 7.380 -0.442 RESID 51 (K): N 125.564 125.564 120.508 5.056 RESID 51 (K): HA 4.074 4.074 3.731 0.344 RESID 51 (K): C 174.849 174.849 174.803 0.046 RESID 51 (K): CA 57.218 57.218 57.572 -0.354 RESID 51 (K): CB 30.143 30.143 29.459 0.684 RESID 51 (K): H 7.793 7.793 7.839 -0.046 RESID 52 (T): N 112.674 112.674 114.334 -1.660 RESID 52 (T): HA 5.451 5.451 5.610 -0.159 RESID 52 (T): C 174.765 174.765 173.599 1.166 RESID 52 (T): CA 61.995 61.995 61.508 0.487 RESID 52 (T): CB 71.689 71.689 71.711 -0.022 RESID 52 (T): H 7.301 7.301 7.606 -0.305 RESID 53 (F): N 132.958 132.958 123.890 9.068 RESID 53 (F): HA 5.660 5.660 5.268 0.392 RESID 53 (F): C 174.538 174.538 175.261 -0.723 RESID 53 (F): CA 56.978 56.978 56.338 0.640 RESID 53 (F): CB 42.526 42.526 42.705 -0.179 RESID 53 (F): H 10.394 10.394 9.297 1.097 RESID 54 (T): N 118.915 118.915 118.102 0.813 RESID 54 (T): HA 5.153 5.153 4.918 0.235 RESID 54 (T): C 172.581 172.581 172.789 -0.208 RESID 54 (T): CA 61.341 61.341 61.702 -0.361 RESID 54 (T): CB 70.776 70.776 71.099 -0.323 RESID 54 (T): H 9.060 9.060 8.593 0.467 RESID 55 (V): N 125.336 125.336 128.340 -3.004 RESID 55 (V): HA 4.429 4.429 4.287 0.142 RESID 55 (V): C 173.179 173.179 173.829 -0.650 RESID 55 (V): CA 57.851 57.851 58.921 -1.070 RESID 55 (V): CB 32.224 32.224 32.405 -0.181 RESID 55 (V): H 8.151 8.151 8.941 -0.790 RESID 56 (T): N 125.620 125.620 127.082 -1.462 RESID 56 (T): HA 4.625 4.625 4.908 -0.283 RESID 56 (T): C 173.906 173.906 174.526 -0.620 RESID 56 (T): CA 61.253 61.253 61.386 -0.133 RESID 56 (T): CB 70.692 70.692 68.474 2.218 RESID 56 (T): H 8.330 8.330 8.871 -0.541 N HA C CA CB H RESID 3 (T): 1.193 0.177 -0.185 -0.165 0.504 -0.115 RESID 4 (Y): 2.064 0.074 -0.965 -0.937 1.113 -0.036 RESID 5 (K): 4.223 -0.055 -1.298 0.271 -1.409 -0.039 RESID 6 (L): 3.371 -0.179 -0.047 -0.417 -3.498 -0.364 RESID 7 (I): 2.543 -0.237 0.271 -0.154 -1.332 0.180 RESID 8 (L): -2.149 0.077 -0.887 -0.333 0.381 -0.270 RESID 9 (N): 3.835 0.279 0.949 -0.774 -0.468 0.149 RESID 10 (G): 3.510 ----- -0.496 0.386 ----- 0.089 RESID 11 (K): 2.566 -0.105 0.259 0.389 -0.074 0.963 RESID 12 (T): 1.003 -0.026 -0.280 -1.480 -0.045 0.597 RESID 13 (L): 3.930 -0.288 -1.559 0.424 -1.640 -0.382 RESID 14 (K): 2.039 -0.065 0.436 -1.470 -0.508 -0.307 RESID 15 (G): 2.286 ----- -0.635 -0.719 ----- -0.149 RESID 16 (E): 1.452 0.152 0.314 -0.921 -0.305 -0.103 RESID 17 (T): 2.183 -0.024 -0.430 -0.667 -0.999 0.032 RESID 18 (T): -1.836 0.437 0.689 -0.847 1.170 -0.329 RESID 19 (T): -0.271 -0.103 -1.356 1.175 -0.681 0.010 RESID 20 (E): -0.093 0.508 0.974 -1.544 0.616 -0.659 RESID 21 (A): -1.930 0.150 0.741 0.934 1.898 0.791 RESID 22 (V): -2.192 0.205 0.087 -0.673 -0.228 -0.219 RESID 23 (D): 2.757 -0.284 -1.255 -0.490 -0.876 -0.331 RESID 24 (A): 1.330 -0.591 0.241 -0.617 -1.256 -0.433 RESID 25 (A): -0.572 -0.158 1.416 -0.166 -0.376 0.045 RESID 26 (T): 2.474 -0.078 -0.337 -0.498 -0.562 -0.222 RESID 27 (A): 2.340 -0.430 -1.667 -0.129 -0.230 -0.608 RESID 28 (E): -0.248 -0.594 -1.590 0.022 -0.315 0.090 RESID 29 (K): -0.604 -0.198 0.852 0.251 -0.216 -0.868 RESID 30 (V): 2.469 -0.003 1.469 -0.694 0.521 -0.551 RESID 31 (F): 4.134 0.538 0.166 -5.377 -0.351 0.002 RESID 32 (K): 5.091 0.381 0.477 -0.791 -0.319 0.917 RESID 33 (Q): 2.526 -0.066 -1.588 -0.086 -0.179 -0.618 RESID 34 (Y): 1.831 0.056 1.528 0.163 -0.147 -0.021 RESID 35 (A): 3.577 -0.148 -0.260 0.739 -0.570 0.227 RESID 36 (N): 2.987 -0.135 2.137 0.771 0.059 -0.500 RESID 37 (D): 4.024 -0.098 -0.674 0.252 -1.002 0.961 RESID 38 (N): 2.647 -0.120 -1.637 0.349 0.778 -0.119 RESID 39 (G): 2.879 ----- -0.027 1.521 ----- 0.076 RESID 40 (V): 1.535 -0.142 -0.432 0.748 1.387 0.001 RESID 41 (D): 1.914 -0.085 -0.369 -1.651 0.289 0.154 RESID 42 (G): -1.354 ----- -1.202 0.630 ----- -0.077 RESID 43 (E): -0.042 0.096 0.849 0.169 0.651 -0.144 RESID 44 (W): 2.149 0.116 0.076 0.753 -0.564 0.457 RESID 45 (T): 2.820 0.102 -0.103 0.280 0.860 0.515 RESID 46 (Y): 3.318 0.216 -0.704 -1.088 -0.168 0.208 RESID 47 (D): 2.678 -0.104 -0.654 -1.942 1.024 -0.700 RESID 48 (D): 2.878 0.219 0.033 -0.546 0.896 0.089 RESID 49 (A): 0.951 -0.036 1.026 0.266 -0.393 0.181 RESID 50 (T): -5.477 -0.069 1.603 -0.887 1.101 -0.442 RESID 51 (K): 5.056 0.344 0.046 -0.354 0.684 -0.046 RESID 52 (T): -1.660 -0.159 1.166 0.487 -0.022 -0.305 RESID 53 (F): 9.068 0.392 -0.723 0.640 -0.179 1.097 RESID 54 (T): 0.813 0.235 -0.208 -0.361 -0.323 0.467 RESID 55 (V): -3.004 0.142 -0.650 -1.070 -0.181 -0.790 RESID 56 (T): -1.462 -0.283 -0.620 -0.133 2.218 -0.541 DATA CS_STAT_INFO N RMS: 2.981 ppm Count: 55 Average Difference: -1.692 +/- 2.477 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 59 Average Difference: 0.008 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 0.922 ppm Count: 55 Average Difference: 0.099 +/- 0.925 ppm DATA CS_STAT_INFO CA RMS: 1.058 ppm Count: 55 Average Difference: 0.302 +/- 1.024 ppm DATA CS_STAT_INFO CB RMS: 0.954 ppm Count: 50 Average Difference: 0.065 +/- 0.962 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 55 Average Difference: 0.031 +/- 0.453 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.784 113.784 107.943 5.841 RESID 2 (G): C 171.605 171.605 171.686 -0.081 RESID 2 (G): CA 44.309 44.309 44.495 -0.186 RESID 2 (G): H 8.503 8.503 8.176 0.327 RESID 3 (T): N 118.175 118.175 116.075 2.100 RESID 3 (T): HA 4.847 4.847 4.879 -0.032 RESID 3 (T): C 174.049 174.049 173.862 0.187 RESID 3 (T): CA 62.606 62.606 62.911 -0.305 RESID 3 (T): CB 69.335 69.335 69.902 -0.567 RESID 3 (T): H 8.120 8.120 8.145 -0.025 RESID 4 (Y): N 128.383 128.383 125.036 3.347 RESID 4 (Y): HA 5.286 5.286 5.451 -0.165 RESID 4 (Y): C 174.343 174.343 174.823 -0.480 RESID 4 (Y): CA 56.604 56.604 56.920 -0.316 RESID 4 (Y): CB 42.726 42.726 43.556 -0.829 RESID 4 (Y): H 9.322 9.322 9.489 -0.167 RESID 5 (K): N 124.578 124.578 121.896 2.682 RESID 5 (K): HA 5.170 5.170 5.457 -0.287 RESID 5 (K): C 172.719 172.719 174.160 -1.441 RESID 5 (K): CA 54.879 54.879 54.609 0.270 RESID 5 (K): CB 35.767 35.767 37.201 -1.434 RESID 5 (K): H 9.119 9.119 9.320 -0.201 RESID 6 (L): N 128.438 128.438 125.574 2.864 RESID 6 (L): HA 4.861 4.861 5.038 -0.177 RESID 6 (L): C 174.539 174.539 174.411 0.128 RESID 6 (L): CA 52.515 52.515 52.894 -0.379 RESID 6 (L): CB 42.445 42.445 45.420 -2.975 RESID 6 (L): H 8.571 8.571 8.810 -0.239 RESID 7 (I): N 128.107 128.107 125.614 2.493 RESID 7 (I): HA 4.248 4.248 4.483 -0.235 RESID 7 (I): C 174.648 174.648 174.373 0.275 RESID 7 (I): CA 60.133 60.133 60.213 -0.080 RESID 7 (I): CB 37.871 37.871 39.235 -1.364 RESID 7 (I): H 9.061 9.061 8.945 0.116 RESID 8 (L): N 127.513 127.513 129.416 -1.903 RESID 8 (L): HA 4.405 4.405 4.272 0.133 RESID 8 (L): C 174.761 174.761 175.576 -0.815 RESID 8 (L): CA 54.269 54.269 54.609 -0.340 RESID 8 (L): CB 41.895 41.895 41.305 0.590 RESID 8 (L): H 8.677 8.677 8.903 -0.226 RESID 9 (N): N 128.294 128.294 124.553 3.741 RESID 9 (N): HA 5.232 5.232 4.946 0.286 RESID 9 (N): C 175.764 175.764 174.595 1.169 RESID 9 (N): CA 50.764 50.764 51.667 -0.903 RESID 9 (N): CB 37.628 37.628 38.291 -0.663 RESID 9 (N): H 8.882 8.882 8.429 0.453 RESID 10 (G): N 111.495 111.495 107.907 3.588 RESID 10 (G): C 173.460 173.460 173.594 -0.134 RESID 10 (G): CA 44.610 44.610 44.176 0.434 RESID 10 (G): H 7.891 7.891 7.734 0.157 RESID 11 (K): N 122.984 122.984 119.888 3.096 RESID 11 (K): HA 4.013 4.013 4.275 -0.262 RESID 11 (K): C 178.927 178.927 177.470 1.457 RESID 11 (K): CA 58.952 58.952 57.339 1.613 RESID 11 (K): CB 32.461 32.461 32.639 -0.178 RESID 11 (K): H 9.480 9.480 8.521 0.959 RESID 12 (T): N 110.265 110.265 112.408 -2.143 RESID 12 (T): HA 4.339 4.339 4.451 -0.112 RESID 12 (T): C 173.729 173.729 174.339 -0.610 RESID 12 (T): CA 61.658 61.658 62.447 -0.789 RESID 12 (T): CB 69.583 69.583 71.306 -1.723 RESID 12 (T): H 8.793 8.793 7.765 1.028 RESID 13 (L): N 127.370 127.370 122.137 5.233 RESID 13 (L): HA 4.410 4.410 4.743 -0.333 RESID 13 (L): C 173.266 173.266 173.976 -0.710 RESID 13 (L): CA 54.964 54.964 54.543 0.421 RESID 13 (L): CB 43.175 43.175 44.676 -1.501 RESID 13 (L): H 7.334 7.334 7.820 -0.486 RESID 14 (K): N 125.672 125.672 122.370 3.302 RESID 14 (K): HA 5.119 5.119 5.061 0.058 RESID 14 (K): C 176.389 176.389 175.186 1.203 RESID 14 (K): CA 53.488 53.488 54.858 -1.370 RESID 14 (K): CB 34.608 34.608 35.877 -1.269 RESID 14 (K): H 8.099 8.099 8.328 -0.229 RESID 15 (G): N 111.175 111.175 108.017 3.158 RESID 15 (G): C 171.249 171.249 171.885 -0.636 RESID 15 (G): CA 44.939 44.939 45.880 -0.941 RESID 15 (G): H 8.389 8.389 8.390 -0.001 RESID 16 (E): N 120.505 120.505 119.251 1.254 RESID 16 (E): HA 5.555 5.555 5.331 0.224 RESID 16 (E): C 175.207 175.207 174.647 0.560 RESID 16 (E): CA 54.559 54.559 55.350 -0.791 RESID 16 (E): CB 33.709 33.709 33.934 -0.225 RESID 16 (E): H 8.386 8.386 8.461 -0.075 RESID 17 (T): N 117.606 117.606 115.689 1.917 RESID 17 (T): HA 4.676 4.676 4.653 0.023 RESID 17 (T): C 171.917 171.917 172.309 -0.392 RESID 17 (T): CA 60.430 60.430 61.027 -0.597 RESID 17 (T): CB 69.220 69.220 70.878 -1.658 RESID 17 (T): H 8.668 8.668 8.536 0.132 RESID 18 (T): N 113.479 113.479 117.185 -3.706 RESID 18 (T): HA 5.815 5.815 5.528 0.287 RESID 18 (T): C 174.014 174.014 173.682 0.332 RESID 18 (T): CA 59.603 59.603 60.447 -0.844 RESID 18 (T): CB 73.088 73.088 71.773 1.315 RESID 18 (T): H 7.996 7.996 8.333 -0.337 RESID 19 (T): N 116.681 116.681 117.766 -1.085 RESID 19 (T): HA 4.649 4.649 4.800 -0.151 RESID 19 (T): C 171.167 171.167 172.412 -1.245 RESID 19 (T): CA 62.188 62.188 60.925 1.263 RESID 19 (T): CB 69.872 69.872 70.743 -0.871 RESID 19 (T): H 9.066 9.066 9.301 -0.235 RESID 20 (E): N 126.457 126.457 124.929 1.528 RESID 20 (E): HA 5.554 5.554 5.033 0.521 RESID 20 (E): C 176.357 176.357 175.178 1.179 RESID 20 (E): CA 54.542 54.542 55.935 -1.393 RESID 20 (E): CB 30.996 30.996 31.180 -0.184 RESID 20 (E): H 7.960 7.960 8.576 -0.616 RESID 21 (A): N 126.807 126.807 128.404 -1.597 RESID 21 (A): HA 4.836 4.836 4.819 0.017 RESID 21 (A): C 177.348 177.348 177.229 0.119 RESID 21 (A): CA 51.360 51.360 50.590 0.770 RESID 21 (A): CB 23.609 23.609 21.698 1.911 RESID 21 (A): H 9.244 9.244 8.557 0.687 RESID 22 (V): N 117.285 117.285 117.383 -0.098 RESID 22 (V): HA 4.191 4.191 3.956 0.235 RESID 22 (V): C 174.710 174.710 175.409 -0.699 RESID 22 (V): CA 63.252 63.252 64.516 -1.264 RESID 22 (V): CB 32.019 32.019 31.502 0.517 RESID 22 (V): H 8.552 8.552 8.655 -0.103 RESID 23 (D): N 116.261 116.261 114.956 1.305 RESID 23 (D): HA 4.595 4.595 4.891 -0.296 RESID 23 (D): C 174.498 174.498 176.491 -1.993 RESID 23 (D): CA 52.285 52.285 52.862 -0.577 RESID 23 (D): CB 41.722 41.722 41.974 -0.251 RESID 23 (D): H 7.240 7.240 7.694 -0.454 RESID 24 (A): N 122.884 122.884 121.864 1.020 RESID 24 (A): HA 3.375 3.375 3.834 -0.459 RESID 24 (A): C 179.088 179.088 178.585 0.503 RESID 24 (A): CA 54.461 54.461 55.089 -0.628 RESID 24 (A): CB 17.338 17.338 18.363 -1.025 RESID 24 (A): H 8.343 8.343 8.724 -0.381 RESID 25 (A): N 122.133 122.133 121.874 0.259 RESID 25 (A): HA 3.913 3.913 3.885 0.028 RESID 25 (A): C 180.786 180.786 179.262 1.524 RESID 25 (A): CA 54.583 54.583 54.699 -0.116 RESID 25 (A): CB 17.785 17.785 17.722 0.063 RESID 25 (A): H 8.016 8.016 8.129 -0.113 RESID 26 (T): N 118.229 118.229 115.400 2.829 RESID 26 (T): HA 3.646 3.646 3.749 -0.103 RESID 26 (T): C 176.033 176.033 176.307 -0.274 RESID 26 (T): CA 66.682 66.682 66.621 0.061 RESID 26 (T): CB 67.741 67.741 68.357 -0.616 RESID 26 (T): H 8.287 8.287 8.777 -0.490 RESID 27 (A): N 125.565 125.565 123.417 2.148 RESID 27 (A): HA 3.037 3.037 3.463 -0.426 RESID 27 (A): C 177.035 177.035 178.740 -1.705 RESID 27 (A): CA 54.653 54.653 54.965 -0.312 RESID 27 (A): CB 17.244 17.244 17.057 0.187 RESID 27 (A): H 7.025 7.025 7.740 -0.715 RESID 28 (E): N 118.532 118.532 117.920 0.612 RESID 28 (E): HA 2.574 2.574 3.207 -0.633 RESID 28 (E): C 177.249 177.249 178.809 -1.560 RESID 28 (E): CA 59.465 59.465 59.096 0.369 RESID 28 (E): CB 29.046 29.046 29.260 -0.214 RESID 28 (E): H 8.355 8.355 8.066 0.289 RESID 29 (K): N 118.398 118.398 119.594 -1.196 RESID 29 (K): HA 3.672 3.672 3.848 -0.176 RESID 29 (K): C 179.920 179.920 179.045 0.875 RESID 29 (K): CA 59.574 59.574 59.460 0.114 RESID 29 (K): CB 32.200 32.200 32.387 -0.187 RESID 29 (K): H 6.909 6.909 7.910 -1.001 RESID 30 (V): N 122.487 122.487 120.292 2.195 RESID 30 (V): HA 3.570 3.570 3.607 -0.037 RESID 30 (V): C 179.706 179.706 178.271 1.435 RESID 30 (V): CA 65.767 65.767 66.899 -1.132 RESID 30 (V): CB 31.583 31.583 31.416 0.167 RESID 30 (V): H 7.234 7.234 8.066 -0.832 RESID 31 (F): N 122.583 122.583 118.283 4.300 RESID 31 (F): HA 4.729 4.729 4.279 0.450 RESID 31 (F): C 178.275 178.275 178.120 0.155 RESID 31 (F): CA 56.017 56.017 59.654 -3.636 RESID 31 (F): CB 37.205 37.205 37.580 -0.375 RESID 31 (F): H 8.433 8.433 8.379 0.054 RESID 32 (K): N 124.870 124.870 119.900 4.970 RESID 32 (K): HA 4.120 4.120 3.644 0.476 RESID 32 (K): C 179.473 179.473 179.074 0.399 RESID 32 (K): CA 59.602 59.602 60.449 -0.847 RESID 32 (K): CB 31.416 31.416 31.754 -0.338 RESID 32 (K): H 9.111 9.111 8.287 0.824 RESID 33 (Q): N 121.397 121.397 118.803 2.594 RESID 33 (Q): HA 4.000 4.000 4.067 -0.067 RESID 33 (Q): C 177.006 177.006 178.479 -1.473 RESID 33 (Q): CA 58.446 58.446 58.801 -0.355 RESID 33 (Q): CB 28.050 28.050 28.399 -0.349 RESID 33 (Q): H 7.365 7.365 8.130 -0.765 RESID 34 (Y): N 122.884 122.884 121.008 1.876 RESID 34 (Y): HA 4.215 4.215 4.105 0.110 RESID 34 (Y): C 178.925 178.925 177.506 1.419 RESID 34 (Y): CA 61.675 61.675 61.728 -0.053 RESID 34 (Y): CB 38.476 38.476 38.564 -0.088 RESID 34 (Y): H 8.214 8.214 8.344 -0.130 RESID 35 (A): N 124.451 124.451 120.422 4.029 RESID 35 (A): HA 3.764 3.764 3.975 -0.211 RESID 35 (A): C 179.253 179.253 179.598 -0.345 RESID 35 (A): CA 56.086 56.086 55.327 0.759 RESID 35 (A): CB 17.772 17.772 18.331 -0.559 RESID 35 (A): H 9.179 9.179 8.997 0.182 RESID 36 (N): N 119.417 119.417 117.171 2.246 RESID 36 (N): HA 4.398 4.398 4.481 -0.083 RESID 36 (N): C 179.283 179.283 177.968 1.315 RESID 36 (N): CA 56.772 56.772 55.830 0.942 RESID 36 (N): CB 38.714 38.714 38.619 0.095 RESID 36 (N): H 8.179 8.179 8.582 -0.403 RESID 37 (D): N 123.269 123.269 120.346 2.923 RESID 37 (D): HA 4.307 4.307 4.460 -0.153 RESID 37 (D): C 177.086 177.086 177.448 -0.362 RESID 37 (D): CA 56.751 56.751 56.353 0.398 RESID 37 (D): CB 39.832 39.832 40.710 -0.878 RESID 37 (D): H 8.909 8.909 8.377 0.532 RESID 38 (N): N 117.244 117.244 116.042 1.202 RESID 38 (N): HA 4.541 4.541 4.647 -0.106 RESID 38 (N): C 173.947 173.947 175.386 -1.439 RESID 38 (N): CA 53.606 53.606 53.228 0.378 RESID 38 (N): CB 39.856 39.856 39.156 0.700 RESID 38 (N): H 7.353 7.353 7.643 -0.290 RESID 39 (G): N 110.019 110.019 108.536 1.483 RESID 39 (G): C 174.061 174.061 173.783 0.278 RESID 39 (G): CA 46.675 46.675 45.584 1.091 RESID 39 (G): H 7.757 7.757 7.737 0.020 RESID 40 (V): N 122.785 122.785 121.204 1.581 RESID 40 (V): HA 4.120 4.120 4.268 -0.148 RESID 40 (V): C 173.844 173.844 174.181 -0.337 RESID 40 (V): CA 61.669 61.669 60.952 0.717 RESID 40 (V): CB 33.131 33.131 32.148 0.983 RESID 40 (V): H 8.053 8.053 7.962 0.091 RESID 41 (D): N 129.873 129.873 127.533 2.340 RESID 41 (D): HA 4.850 4.850 4.865 -0.015 RESID 41 (D): C 174.404 174.404 175.200 -0.796 RESID 41 (D): CA 52.471 52.471 53.855 -1.384 RESID 41 (D): CB 42.748 42.748 43.334 -0.586 RESID 41 (D): H 8.613 8.613 8.442 0.171 RESID 42 (G): N 109.027 109.027 110.860 -1.833 RESID 42 (G): C 171.956 171.956 173.127 -1.171 RESID 42 (G): CA 45.188 45.188 44.274 0.914 RESID 42 (G): H 7.709 7.709 7.831 -0.122 RESID 43 (E): N 122.515 122.515 121.558 0.957 RESID 43 (E): HA 4.651 4.651 4.416 0.235 RESID 43 (E): C 176.951 176.951 176.346 0.605 RESID 43 (E): CA 55.444 55.444 55.629 -0.185 RESID 43 (E): CB 31.302 31.302 30.497 0.805 RESID 43 (E): H 8.128 8.128 8.286 -0.158 RESID 44 (W): N 130.281 130.281 128.768 1.513 RESID 44 (W): HA 5.315 5.315 5.331 -0.016 RESID 44 (W): C 176.970 176.970 177.032 -0.062 RESID 44 (W): CA 57.712 57.712 56.754 0.958 RESID 44 (W): CB 30.175 30.175 30.442 -0.267 RESID 44 (W): H 9.332 9.332 8.824 0.508 RESID 45 (T): N 116.562 116.562 115.600 0.962 RESID 45 (T): HA 4.778 4.778 4.837 -0.059 RESID 45 (T): C 172.631 172.631 172.770 -0.139 RESID 45 (T): CA 60.375 60.375 60.123 0.252 RESID 45 (T): CB 72.084 72.084 71.949 0.135 RESID 45 (T): H 9.248 9.248 9.287 -0.039 RESID 46 (Y): N 122.368 122.368 120.655 1.713 RESID 46 (Y): HA 4.957 4.957 5.016 -0.059 RESID 46 (Y): C 173.219 173.219 174.066 -0.847 RESID 46 (Y): CA 56.658 56.658 57.476 -0.818 RESID 46 (Y): CB 41.372 41.372 41.995 -0.623 RESID 46 (Y): H 8.547 8.547 8.372 0.175 RESID 47 (D): N 130.300 130.300 127.048 3.252 RESID 47 (D): HA 4.555 4.555 4.651 -0.096 RESID 47 (D): C 174.472 174.472 175.117 -0.645 RESID 47 (D): CA 51.645 51.645 53.623 -1.978 RESID 47 (D): CB 42.778 42.778 42.336 0.442 RESID 47 (D): H 7.651 7.651 8.302 -0.651 RESID 48 (D): N 126.643 126.643 124.783 1.860 RESID 48 (D): HA 4.007 4.007 3.898 0.109 RESID 48 (D): C 177.982 177.982 177.320 0.662 RESID 48 (D): CA 56.098 56.098 56.809 -0.711 RESID 48 (D): CB 41.645 41.645 40.943 0.702 RESID 48 (D): H 8.464 8.464 8.372 0.092 RESID 49 (A): N 121.761 121.761 120.347 1.414 RESID 49 (A): HA 4.046 4.046 4.111 -0.065 RESID 49 (A): C 179.657 179.657 178.490 1.167 RESID 49 (A): CA 54.844 54.844 54.268 0.576 RESID 49 (A): CB 18.262 18.262 18.716 -0.454 RESID 49 (A): H 8.245 8.245 7.965 0.280 RESID 50 (T): N 104.981 104.981 110.220 -5.239 RESID 50 (T): HA 4.339 4.339 4.339 -0.000 RESID 50 (T): C 175.052 175.052 173.768 1.284 RESID 50 (T): CA 60.154 60.154 61.637 -1.483 RESID 50 (T): CB 69.939 69.939 69.839 0.100 RESID 50 (T): H 6.938 6.938 7.455 -0.517 RESID 51 (K): N 125.564 125.564 119.813 5.751 RESID 51 (K): HA 4.074 4.074 3.796 0.278 RESID 51 (K): C 174.849 174.849 174.869 -0.020 RESID 51 (K): CA 57.218 57.218 57.326 -0.108 RESID 51 (K): CB 30.143 30.143 29.837 0.306 RESID 51 (K): H 7.793 7.793 7.726 0.067 RESID 52 (T): N 112.674 112.674 113.749 -1.075 RESID 52 (T): HA 5.451 5.451 5.553 -0.102 RESID 52 (T): C 174.765 174.765 173.147 1.618 RESID 52 (T): CA 61.995 61.995 61.087 0.907 RESID 52 (T): CB 71.689 71.689 72.297 -0.608 RESID 52 (T): H 7.301 7.301 7.724 -0.423 RESID 53 (F): N 132.958 132.958 122.974 9.984 RESID 53 (F): HA 5.660 5.660 5.515 0.145 RESID 53 (F): C 174.538 174.538 174.892 -0.354 RESID 53 (F): CA 56.978 56.978 56.582 0.396 RESID 53 (F): CB 42.526 42.526 43.531 -1.005 RESID 53 (F): H 10.394 10.394 9.367 1.027 RESID 54 (T): N 118.915 118.915 118.941 -0.026 RESID 54 (T): HA 5.153 5.153 5.049 0.104 RESID 54 (T): C 172.581 172.581 172.669 -0.088 RESID 54 (T): CA 61.341 61.341 61.785 -0.444 RESID 54 (T): CB 70.776 70.776 71.382 -0.606 RESID 54 (T): H 9.060 9.060 8.664 0.396 RESID 55 (V): N 125.336 125.336 127.632 -2.296 RESID 55 (V): HA 4.429 4.429 4.396 0.033 RESID 55 (V): C 173.179 173.179 173.730 -0.551 RESID 55 (V): CA 57.851 57.851 58.591 -0.740 RESID 55 (V): CB 32.224 32.224 32.848 -0.624 RESID 55 (V): H 8.151 8.151 8.816 -0.665 RESID 56 (T): N 125.620 125.620 125.279 0.341 RESID 56 (T): HA 4.625 4.625 4.796 -0.171 RESID 56 (T): C 173.906 173.906 174.271 -0.365 RESID 56 (T): CA 61.253 61.253 61.465 -0.212 RESID 56 (T): CB 70.692 70.692 68.144 2.548 RESID 56 (T): H 8.330 8.330 8.738 -0.408 N HA C CA CB H RESID 3 (T): 2.100 -0.032 0.187 -0.305 -0.567 -0.025 RESID 4 (Y): 3.347 -0.165 -0.480 -0.316 -0.829 -0.167 RESID 5 (K): 2.682 -0.287 -1.441 0.270 -1.434 -0.201 RESID 6 (L): 2.864 -0.177 0.128 -0.379 -2.975 -0.239 RESID 7 (I): 2.493 -0.235 0.275 -0.080 -1.364 0.116 RESID 8 (L): -1.903 0.133 -0.815 -0.340 0.590 -0.226 RESID 9 (N): 3.741 0.286 1.169 -0.903 -0.663 0.453 RESID 10 (G): 3.588 ----- -0.134 0.434 ----- 0.157 RESID 11 (K): 3.096 -0.262 1.457 1.613 -0.178 0.959 RESID 12 (T): -2.143 -0.112 -0.610 -0.789 -1.723 1.028 RESID 13 (L): 5.233 -0.333 -0.710 0.421 -1.501 -0.486 RESID 14 (K): 3.302 0.058 1.203 -1.370 -1.269 -0.229 RESID 15 (G): 3.158 ----- -0.636 -0.941 ----- -0.001 RESID 16 (E): 1.254 0.224 0.560 -0.791 -0.225 -0.075 RESID 17 (T): 1.917 0.023 -0.392 -0.597 -1.658 0.132 RESID 18 (T): -3.706 0.287 0.332 -0.844 1.315 -0.337 RESID 19 (T): -1.085 -0.151 -1.245 1.263 -0.871 -0.235 RESID 20 (E): 1.528 0.521 1.179 -1.393 -0.184 -0.616 RESID 21 (A): -1.597 0.017 0.119 0.770 1.911 0.687 RESID 22 (V): -0.098 0.235 -0.699 -1.264 0.517 -0.103 RESID 23 (D): 1.305 -0.296 -1.993 -0.577 -0.251 -0.454 RESID 24 (A): 1.020 -0.459 0.503 -0.628 -1.025 -0.381 RESID 25 (A): 0.259 0.028 1.524 -0.116 0.063 -0.113 RESID 26 (T): 2.829 -0.103 -0.274 0.061 -0.616 -0.490 RESID 27 (A): 2.148 -0.426 -1.705 -0.312 0.187 -0.715 RESID 28 (E): 0.612 -0.633 -1.560 0.369 -0.214 0.289 RESID 29 (K): -1.196 -0.176 0.875 0.114 -0.187 -1.001 RESID 30 (V): 2.195 -0.037 1.435 -1.132 0.167 -0.832 RESID 31 (F): 4.300 0.450 0.155 -3.636 -0.375 0.054 RESID 32 (K): 4.970 0.476 0.399 -0.847 -0.338 0.824 RESID 33 (Q): 2.594 -0.067 -1.473 -0.355 -0.349 -0.765 RESID 34 (Y): 1.876 0.110 1.419 -0.053 -0.088 -0.130 RESID 35 (A): 4.029 -0.211 -0.345 0.759 -0.559 0.182 RESID 36 (N): 2.246 -0.083 1.315 0.942 0.095 -0.403 RESID 37 (D): 2.923 -0.153 -0.362 0.398 -0.878 0.532 RESID 38 (N): 1.202 -0.106 -1.439 0.378 0.700 -0.290 RESID 39 (G): 1.483 ----- 0.278 1.091 ----- 0.020 RESID 40 (V): 1.581 -0.148 -0.337 0.717 0.983 0.091 RESID 41 (D): 2.340 -0.015 -0.796 -1.384 -0.586 0.171 RESID 42 (G): -1.833 ----- -1.171 0.914 ----- -0.122 RESID 43 (E): 0.957 0.235 0.605 -0.185 0.805 -0.158 RESID 44 (W): 1.513 -0.016 -0.062 0.958 -0.267 0.508 RESID 45 (T): 0.962 -0.059 -0.139 0.252 0.135 -0.039 RESID 46 (Y): 1.713 -0.059 -0.847 -0.818 -0.623 0.175 RESID 47 (D): 3.252 -0.096 -0.645 -1.978 0.442 -0.651 RESID 48 (D): 1.860 0.109 0.662 -0.711 0.702 0.092 RESID 49 (A): 1.414 -0.065 1.167 0.576 -0.454 0.280 RESID 50 (T): -5.239 -0.000 1.284 -1.483 0.100 -0.517 RESID 51 (K): 5.751 0.278 -0.020 -0.108 0.306 0.067 RESID 52 (T): -1.075 -0.102 1.618 0.907 -0.608 -0.423 RESID 53 (F): 9.984 0.145 -0.354 0.396 -1.005 1.027 RESID 54 (T): -0.026 0.104 -0.088 -0.444 -0.606 0.396 RESID 55 (V): -2.296 0.033 -0.551 -0.740 -0.624 -0.665 RESID 56 (T): 0.341 -0.171 -0.365 -0.212 2.548 -0.408 DATA CS_STAT_INFO N RMS: 3.013 ppm Count: 55 Average Difference: -1.666 +/- 2.535 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 59 Average Difference: 0.034 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 0.924 ppm Count: 55 Average Difference: 0.035 +/- 0.931 ppm DATA CS_STAT_INFO CA RMS: 0.935 ppm Count: 55 Average Difference: 0.229 +/- 0.915 ppm DATA CS_STAT_INFO CB RMS: 0.963 ppm Count: 50 Average Difference: 0.271 +/- 0.933 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 55 Average Difference: 0.053 +/- 0.463 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.784 113.784 107.190 6.594 RESID 2 (G): C 171.605 171.605 172.090 -0.485 RESID 2 (G): CA 44.309 44.309 44.623 -0.314 RESID 2 (G): H 8.503 8.503 8.064 0.439 RESID 3 (T): N 118.175 118.175 116.180 1.995 RESID 3 (T): HA 4.847 4.847 4.690 0.157 RESID 3 (T): C 174.049 174.049 174.398 -0.349 RESID 3 (T): CA 62.606 62.606 62.475 0.131 RESID 3 (T): CB 69.335 69.335 69.258 0.076 RESID 3 (T): H 8.120 8.120 8.155 -0.036 RESID 4 (Y): N 128.383 128.383 124.070 4.313 RESID 4 (Y): HA 5.286 5.286 5.360 -0.074 RESID 4 (Y): C 174.343 174.343 174.898 -0.555 RESID 4 (Y): CA 56.604 56.604 56.972 -0.368 RESID 4 (Y): CB 42.726 42.726 42.713 0.013 RESID 4 (Y): H 9.322 9.322 9.214 0.108 RESID 5 (K): N 124.578 124.578 121.391 3.187 RESID 5 (K): HA 5.170 5.170 5.382 -0.212 RESID 5 (K): C 172.719 172.719 174.172 -1.453 RESID 5 (K): CA 54.879 54.879 54.658 0.221 RESID 5 (K): CB 35.767 35.767 37.259 -1.492 RESID 5 (K): H 9.119 9.119 9.128 -0.009 RESID 6 (L): N 128.438 128.438 125.246 3.192 RESID 6 (L): HA 4.861 4.861 5.060 -0.199 RESID 6 (L): C 174.539 174.539 174.485 0.054 RESID 6 (L): CA 52.515 52.515 52.845 -0.330 RESID 6 (L): CB 42.445 42.445 45.491 -3.046 RESID 6 (L): H 8.571 8.571 8.824 -0.253 RESID 7 (I): N 128.107 128.107 124.890 3.217 RESID 7 (I): HA 4.248 4.248 4.514 -0.266 RESID 7 (I): C 174.648 174.648 174.376 0.272 RESID 7 (I): CA 60.133 60.133 60.209 -0.076 RESID 7 (I): CB 37.871 37.871 39.365 -1.494 RESID 7 (I): H 9.061 9.061 8.880 0.181 RESID 8 (L): N 127.513 127.513 129.397 -1.884 RESID 8 (L): HA 4.405 4.405 4.260 0.145 RESID 8 (L): C 174.761 174.761 175.521 -0.760 RESID 8 (L): CA 54.269 54.269 54.718 -0.449 RESID 8 (L): CB 41.895 41.895 41.376 0.519 RESID 8 (L): H 8.677 8.677 8.887 -0.210 RESID 9 (N): N 128.294 128.294 124.527 3.767 RESID 9 (N): HA 5.232 5.232 4.986 0.246 RESID 9 (N): C 175.764 175.764 174.573 1.191 RESID 9 (N): CA 50.764 50.764 51.700 -0.936 RESID 9 (N): CB 37.628 37.628 38.263 -0.635 RESID 9 (N): H 8.882 8.882 8.533 0.349 RESID 10 (G): N 111.495 111.495 107.671 3.824 RESID 10 (G): C 173.460 173.460 173.438 0.022 RESID 10 (G): CA 44.610 44.610 43.546 1.064 RESID 10 (G): H 7.891 7.891 7.797 0.094 RESID 11 (K): N 122.984 122.984 120.704 2.280 RESID 11 (K): HA 4.013 4.013 4.090 -0.077 RESID 11 (K): C 178.927 178.927 177.882 1.045 RESID 11 (K): CA 58.952 58.952 59.182 -0.230 RESID 11 (K): CB 32.461 32.461 32.598 -0.137 RESID 11 (K): H 9.480 9.480 8.566 0.914 RESID 12 (T): N 110.265 110.265 111.011 -0.746 RESID 12 (T): HA 4.339 4.339 4.456 -0.117 RESID 12 (T): C 173.729 173.729 173.789 -0.060 RESID 12 (T): CA 61.658 61.658 62.727 -1.069 RESID 12 (T): CB 69.583 69.583 70.313 -0.730 RESID 12 (T): H 8.793 8.793 7.862 0.931 RESID 13 (L): N 127.370 127.370 121.128 6.242 RESID 13 (L): HA 4.410 4.410 4.683 -0.273 RESID 13 (L): C 173.266 173.266 174.202 -0.936 RESID 13 (L): CA 54.964 54.964 54.362 0.602 RESID 13 (L): CB 43.175 43.175 45.055 -1.880 RESID 13 (L): H 7.334 7.334 7.938 -0.604 RESID 14 (K): N 125.672 125.672 122.099 3.573 RESID 14 (K): HA 5.119 5.119 5.219 -0.100 RESID 14 (K): C 176.389 176.389 175.335 1.054 RESID 14 (K): CA 53.488 53.488 54.957 -1.469 RESID 14 (K): CB 34.608 34.608 35.631 -1.023 RESID 14 (K): H 8.099 8.099 8.309 -0.210 RESID 15 (G): N 111.175 111.175 108.705 2.470 RESID 15 (G): C 171.249 171.249 171.890 -0.641 RESID 15 (G): CA 44.939 44.939 45.659 -0.720 RESID 15 (G): H 8.389 8.389 8.415 -0.026 RESID 16 (E): N 120.505 120.505 119.175 1.330 RESID 16 (E): HA 5.555 5.555 5.360 0.195 RESID 16 (E): C 175.207 175.207 174.709 0.498 RESID 16 (E): CA 54.559 54.559 55.343 -0.784 RESID 16 (E): CB 33.709 33.709 33.764 -0.055 RESID 16 (E): H 8.386 8.386 8.405 -0.019 RESID 17 (T): N 117.606 117.606 114.704 2.902 RESID 17 (T): HA 4.676 4.676 4.705 -0.029 RESID 17 (T): C 171.917 171.917 172.144 -0.227 RESID 17 (T): CA 60.430 60.430 61.009 -0.579 RESID 17 (T): CB 69.220 69.220 70.042 -0.822 RESID 17 (T): H 8.668 8.668 8.401 0.267 RESID 18 (T): N 113.479 113.479 116.339 -2.860 RESID 18 (T): HA 5.815 5.815 5.598 0.217 RESID 18 (T): C 174.014 174.014 173.318 0.696 RESID 18 (T): CA 59.603 59.603 60.968 -1.365 RESID 18 (T): CB 73.088 73.088 71.743 1.345 RESID 18 (T): H 7.996 7.996 8.320 -0.324 RESID 19 (T): N 116.681 116.681 116.516 0.165 RESID 19 (T): HA 4.649 4.649 4.636 0.013 RESID 19 (T): C 171.167 171.167 172.626 -1.459 RESID 19 (T): CA 62.188 62.188 60.919 1.269 RESID 19 (T): CB 69.872 69.872 70.536 -0.664 RESID 19 (T): H 9.066 9.066 9.021 0.045 RESID 20 (E): N 126.457 126.457 125.810 0.647 RESID 20 (E): HA 5.554 5.554 5.018 0.536 RESID 20 (E): C 176.357 176.357 175.333 1.024 RESID 20 (E): CA 54.542 54.542 55.869 -1.327 RESID 20 (E): CB 30.996 30.996 30.628 0.368 RESID 20 (E): H 7.960 7.960 8.606 -0.646 RESID 21 (A): N 126.807 126.807 128.759 -1.952 RESID 21 (A): HA 4.836 4.836 4.729 0.107 RESID 21 (A): C 177.348 177.348 176.456 0.892 RESID 21 (A): CA 51.360 51.360 50.448 0.912 RESID 21 (A): CB 23.609 23.609 22.101 1.508 RESID 21 (A): H 9.244 9.244 8.522 0.722 RESID 22 (V): N 117.285 117.285 119.965 -2.680 RESID 22 (V): HA 4.191 4.191 3.949 0.242 RESID 22 (V): C 174.710 174.710 175.154 -0.444 RESID 22 (V): CA 63.252 63.252 64.186 -0.934 RESID 22 (V): CB 32.019 32.019 32.022 -0.003 RESID 22 (V): H 8.552 8.552 8.725 -0.173 RESID 23 (D): N 116.261 116.261 114.975 1.286 RESID 23 (D): HA 4.595 4.595 4.926 -0.331 RESID 23 (D): C 174.498 174.498 175.938 -1.440 RESID 23 (D): CA 52.285 52.285 53.352 -1.067 RESID 23 (D): CB 41.722 41.722 42.901 -1.179 RESID 23 (D): H 7.240 7.240 7.725 -0.485 RESID 24 (A): N 122.884 122.884 122.981 -0.097 RESID 24 (A): HA 3.375 3.375 3.705 -0.330 RESID 24 (A): C 179.088 179.088 178.375 0.713 RESID 24 (A): CA 54.461 54.461 55.408 -0.947 RESID 24 (A): CB 17.338 17.338 18.543 -1.205 RESID 24 (A): H 8.343 8.343 8.800 -0.457 RESID 25 (A): N 122.133 122.133 120.669 1.464 RESID 25 (A): HA 3.913 3.913 3.989 -0.076 RESID 25 (A): C 180.786 180.786 179.328 1.458 RESID 25 (A): CA 54.583 54.583 54.819 -0.236 RESID 25 (A): CB 17.785 17.785 17.908 -0.123 RESID 25 (A): H 8.016 8.016 8.412 -0.396 RESID 26 (T): N 118.229 118.229 116.046 2.183 RESID 26 (T): HA 3.646 3.646 3.820 -0.174 RESID 26 (T): C 176.033 176.033 176.129 -0.096 RESID 26 (T): CA 66.682 66.682 66.624 0.058 RESID 26 (T): CB 67.741 67.741 68.312 -0.571 RESID 26 (T): H 8.287 8.287 7.346 0.941 RESID 27 (A): N 125.565 125.565 123.476 2.089 RESID 27 (A): HA 3.037 3.037 3.430 -0.393 RESID 27 (A): C 177.035 177.035 178.563 -1.528 RESID 27 (A): CA 54.653 54.653 54.778 -0.124 RESID 27 (A): CB 17.244 17.244 17.172 0.072 RESID 27 (A): H 7.025 7.025 7.878 -0.853 RESID 28 (E): N 118.532 118.532 117.942 0.590 RESID 28 (E): HA 2.574 2.574 3.165 -0.591 RESID 28 (E): C 177.249 177.249 178.630 -1.381 RESID 28 (E): CA 59.465 59.465 59.189 0.276 RESID 28 (E): CB 29.046 29.046 29.215 -0.169 RESID 28 (E): H 8.355 8.355 8.084 0.271 RESID 29 (K): N 118.398 118.398 119.456 -1.058 RESID 29 (K): HA 3.672 3.672 3.841 -0.169 RESID 29 (K): C 179.920 179.920 178.991 0.929 RESID 29 (K): CA 59.574 59.574 59.315 0.259 RESID 29 (K): CB 32.200 32.200 32.355 -0.155 RESID 29 (K): H 6.909 6.909 7.260 -0.351 RESID 30 (V): N 122.487 122.487 120.057 2.430 RESID 30 (V): HA 3.570 3.570 3.524 0.046 RESID 30 (V): C 179.706 179.706 178.349 1.357 RESID 30 (V): CA 65.767 65.767 66.497 -0.730 RESID 30 (V): CB 31.583 31.583 31.552 0.031 RESID 30 (V): H 7.234 7.234 7.903 -0.669 RESID 31 (F): N 122.583 122.583 118.217 4.366 RESID 31 (F): HA 4.729 4.729 4.274 0.455 RESID 31 (F): C 178.275 178.275 178.111 0.164 RESID 31 (F): CA 56.017 56.017 59.500 -3.483 RESID 31 (F): CB 37.205 37.205 37.577 -0.372 RESID 31 (F): H 8.433 8.433 8.239 0.194 RESID 32 (K): N 124.870 124.870 120.095 4.775 RESID 32 (K): HA 4.120 4.120 3.745 0.375 RESID 32 (K): C 179.473 179.473 179.114 0.359 RESID 32 (K): CA 59.602 59.602 60.466 -0.864 RESID 32 (K): CB 31.416 31.416 31.754 -0.338 RESID 32 (K): H 9.111 9.111 8.265 0.846 RESID 33 (Q): N 121.397 121.397 118.955 2.442 RESID 33 (Q): HA 4.000 4.000 4.072 -0.072 RESID 33 (Q): C 177.006 177.006 178.513 -1.507 RESID 33 (Q): CA 58.446 58.446 58.834 -0.388 RESID 33 (Q): CB 28.050 28.050 28.383 -0.333 RESID 33 (Q): H 7.365 7.365 8.070 -0.705 RESID 34 (Y): N 122.884 122.884 120.716 2.168 RESID 34 (Y): HA 4.215 4.215 4.143 0.072 RESID 34 (Y): C 178.925 178.925 177.560 1.365 RESID 34 (Y): CA 61.675 61.675 61.680 -0.005 RESID 34 (Y): CB 38.476 38.476 38.569 -0.092 RESID 34 (Y): H 8.214 8.214 8.242 -0.028 RESID 35 (A): N 124.451 124.451 121.011 3.440 RESID 35 (A): HA 3.764 3.764 4.003 -0.239 RESID 35 (A): C 179.253 179.253 179.253 0.000 RESID 35 (A): CA 56.086 56.086 55.518 0.568 RESID 35 (A): CB 17.772 17.772 18.635 -0.863 RESID 35 (A): H 9.179 9.179 8.833 0.346 RESID 36 (N): N 119.417 119.417 116.725 2.692 RESID 36 (N): HA 4.398 4.398 4.436 -0.038 RESID 36 (N): C 179.283 179.283 177.350 1.933 RESID 36 (N): CA 56.772 56.772 56.050 0.722 RESID 36 (N): CB 38.714 38.714 38.556 0.158 RESID 36 (N): H 8.179 8.179 8.700 -0.521 RESID 37 (D): N 123.269 123.269 119.215 4.054 RESID 37 (D): HA 4.307 4.307 4.398 -0.091 RESID 37 (D): C 177.086 177.086 177.683 -0.597 RESID 37 (D): CA 56.751 56.751 56.394 0.357 RESID 37 (D): CB 39.832 39.832 40.806 -0.973 RESID 37 (D): H 8.909 8.909 8.257 0.652 RESID 38 (N): N 117.244 117.244 115.159 2.085 RESID 38 (N): HA 4.541 4.541 4.732 -0.191 RESID 38 (N): C 173.947 173.947 175.086 -1.139 RESID 38 (N): CA 53.606 53.606 53.164 0.442 RESID 38 (N): CB 39.856 39.856 39.165 0.691 RESID 38 (N): H 7.353 7.353 7.583 -0.230 RESID 39 (G): N 110.019 110.019 107.400 2.619 RESID 39 (G): C 174.061 174.061 174.095 -0.034 RESID 39 (G): CA 46.675 46.675 45.359 1.316 RESID 39 (G): H 7.757 7.757 7.397 0.360 RESID 40 (V): N 122.785 122.785 121.137 1.648 RESID 40 (V): HA 4.120 4.120 4.170 -0.050 RESID 40 (V): C 173.844 173.844 174.635 -0.791 RESID 40 (V): CA 61.669 61.669 61.154 0.515 RESID 40 (V): CB 33.131 33.131 32.523 0.608 RESID 40 (V): H 8.053 8.053 7.955 0.098 RESID 41 (D): N 129.873 129.873 128.401 1.472 RESID 41 (D): HA 4.850 4.850 4.944 -0.094 RESID 41 (D): C 174.404 174.404 174.753 -0.349 RESID 41 (D): CA 52.471 52.471 53.744 -1.273 RESID 41 (D): CB 42.748 42.748 42.607 0.141 RESID 41 (D): H 8.613 8.613 8.544 0.069 RESID 42 (G): N 109.027 109.027 109.358 -0.331 RESID 42 (G): C 171.956 171.956 172.993 -1.037 RESID 42 (G): CA 45.188 45.188 44.424 0.764 RESID 42 (G): H 7.709 7.709 7.831 -0.122 RESID 43 (E): N 122.515 122.515 121.911 0.604 RESID 43 (E): HA 4.651 4.651 4.489 0.162 RESID 43 (E): C 176.951 176.951 176.198 0.753 RESID 43 (E): CA 55.444 55.444 55.472 -0.028 RESID 43 (E): CB 31.302 31.302 30.564 0.739 RESID 43 (E): H 8.128 8.128 8.230 -0.102 RESID 44 (W): N 130.281 130.281 128.581 1.700 RESID 44 (W): HA 5.315 5.315 5.375 -0.060 RESID 44 (W): C 176.970 176.970 177.066 -0.096 RESID 44 (W): CA 57.712 57.712 56.652 1.060 RESID 44 (W): CB 30.175 30.175 30.523 -0.349 RESID 44 (W): H 9.332 9.332 8.855 0.477 RESID 45 (T): N 116.562 116.562 115.459 1.103 RESID 45 (T): HA 4.778 4.778 4.830 -0.052 RESID 45 (T): C 172.631 172.631 172.625 0.006 RESID 45 (T): CA 60.375 60.375 60.163 0.212 RESID 45 (T): CB 72.084 72.084 71.868 0.215 RESID 45 (T): H 9.248 9.248 9.341 -0.093 RESID 46 (Y): N 122.368 122.368 120.245 2.123 RESID 46 (Y): HA 4.957 4.957 4.949 0.008 RESID 46 (Y): C 173.219 173.219 174.160 -0.941 RESID 46 (Y): CA 56.658 56.658 57.406 -0.747 RESID 46 (Y): CB 41.372 41.372 41.866 -0.494 RESID 46 (Y): H 8.547 8.547 8.339 0.208 RESID 47 (D): N 130.300 130.300 128.717 1.583 RESID 47 (D): HA 4.555 4.555 4.651 -0.096 RESID 47 (D): C 174.472 174.472 175.224 -0.752 RESID 47 (D): CA 51.645 51.645 53.348 -1.703 RESID 47 (D): CB 42.778 42.778 41.679 1.099 RESID 47 (D): H 7.651 7.651 8.480 -0.829 RESID 48 (D): N 126.643 126.643 124.211 2.432 RESID 48 (D): HA 4.007 4.007 3.848 0.159 RESID 48 (D): C 177.982 177.982 177.920 0.062 RESID 48 (D): CA 56.098 56.098 56.695 -0.597 RESID 48 (D): CB 41.645 41.645 40.831 0.814 RESID 48 (D): H 8.464 8.464 8.460 0.004 RESID 49 (A): N 121.761 121.761 121.433 0.328 RESID 49 (A): HA 4.046 4.046 4.126 -0.080 RESID 49 (A): C 179.657 179.657 178.634 1.023 RESID 49 (A): CA 54.844 54.844 54.461 0.383 RESID 49 (A): CB 18.262 18.262 18.720 -0.458 RESID 49 (A): H 8.245 8.245 7.988 0.257 RESID 50 (T): N 104.981 104.981 109.854 -4.873 RESID 50 (T): HA 4.339 4.339 4.444 -0.105 RESID 50 (T): C 175.052 175.052 173.653 1.399 RESID 50 (T): CA 60.154 60.154 61.455 -1.301 RESID 50 (T): CB 69.939 69.939 68.962 0.977 RESID 50 (T): H 6.938 6.938 7.525 -0.587 RESID 51 (K): N 125.564 125.564 120.762 4.802 RESID 51 (K): HA 4.074 4.074 3.771 0.303 RESID 51 (K): C 174.849 174.849 175.098 -0.249 RESID 51 (K): CA 57.218 57.218 57.459 -0.241 RESID 51 (K): CB 30.143 30.143 29.958 0.185 RESID 51 (K): H 7.793 7.793 7.610 0.183 RESID 52 (T): N 112.674 112.674 114.326 -1.652 RESID 52 (T): HA 5.451 5.451 5.561 -0.110 RESID 52 (T): C 174.765 174.765 173.700 1.065 RESID 52 (T): CA 61.995 61.995 61.832 0.163 RESID 52 (T): CB 71.689 71.689 71.446 0.243 RESID 52 (T): H 7.301 7.301 7.619 -0.318 RESID 53 (F): N 132.958 132.958 122.287 10.671 RESID 53 (F): HA 5.660 5.660 5.498 0.162 RESID 53 (F): C 174.538 174.538 175.064 -0.526 RESID 53 (F): CA 56.978 56.978 56.894 0.084 RESID 53 (F): CB 42.526 42.526 44.026 -1.500 RESID 53 (F): H 10.394 10.394 9.352 1.042 RESID 54 (T): N 118.915 118.915 118.762 0.153 RESID 54 (T): HA 5.153 5.153 5.084 0.069 RESID 54 (T): C 172.581 172.581 172.540 0.041 RESID 54 (T): CA 61.341 61.341 61.437 -0.096 RESID 54 (T): CB 70.776 70.776 71.616 -0.840 RESID 54 (T): H 9.060 9.060 8.594 0.466 RESID 55 (V): N 125.336 125.336 127.218 -1.882 RESID 55 (V): HA 4.429 4.429 4.587 -0.158 RESID 55 (V): C 173.179 173.179 173.747 -0.568 RESID 55 (V): CA 57.851 57.851 58.617 -0.765 RESID 55 (V): CB 32.224 32.224 33.152 -0.928 RESID 55 (V): H 8.151 8.151 8.774 -0.623 RESID 56 (T): N 125.620 125.620 125.320 0.300 RESID 56 (T): HA 4.625 4.625 4.817 -0.192 RESID 56 (T): C 173.906 173.906 174.391 -0.485 RESID 56 (T): CA 61.253 61.253 61.376 -0.123 RESID 56 (T): CB 70.692 70.692 68.052 2.640 RESID 56 (T): H 8.330 8.330 8.729 -0.399 N HA C CA CB H RESID 3 (T): 1.995 0.157 -0.349 0.131 0.076 -0.036 RESID 4 (Y): 4.313 -0.074 -0.555 -0.368 0.013 0.108 RESID 5 (K): 3.187 -0.212 -1.453 0.221 -1.492 -0.009 RESID 6 (L): 3.192 -0.199 0.054 -0.330 -3.046 -0.253 RESID 7 (I): 3.217 -0.266 0.272 -0.076 -1.494 0.181 RESID 8 (L): -1.884 0.145 -0.760 -0.449 0.519 -0.210 RESID 9 (N): 3.767 0.246 1.191 -0.936 -0.635 0.349 RESID 10 (G): 3.824 ----- 0.022 1.064 ----- 0.094 RESID 11 (K): 2.280 -0.077 1.045 -0.230 -0.137 0.914 RESID 12 (T): -0.746 -0.117 -0.060 -1.069 -0.730 0.931 RESID 13 (L): 6.242 -0.273 -0.936 0.602 -1.880 -0.604 RESID 14 (K): 3.573 -0.100 1.054 -1.469 -1.023 -0.210 RESID 15 (G): 2.470 ----- -0.641 -0.720 ----- -0.026 RESID 16 (E): 1.330 0.195 0.498 -0.784 -0.055 -0.019 RESID 17 (T): 2.902 -0.029 -0.227 -0.579 -0.822 0.267 RESID 18 (T): -2.860 0.217 0.696 -1.365 1.345 -0.324 RESID 19 (T): 0.165 0.013 -1.459 1.269 -0.664 0.045 RESID 20 (E): 0.647 0.536 1.024 -1.327 0.368 -0.646 RESID 21 (A): -1.952 0.107 0.892 0.912 1.508 0.722 RESID 22 (V): -2.680 0.242 -0.444 -0.934 -0.003 -0.173 RESID 23 (D): 1.286 -0.331 -1.440 -1.067 -1.179 -0.485 RESID 24 (A): -0.097 -0.330 0.713 -0.947 -1.205 -0.457 RESID 25 (A): 1.464 -0.076 1.458 -0.236 -0.123 -0.396 RESID 26 (T): 2.183 -0.174 -0.096 0.058 -0.571 0.941 RESID 27 (A): 2.089 -0.393 -1.528 -0.124 0.072 -0.853 RESID 28 (E): 0.590 -0.591 -1.381 0.276 -0.169 0.271 RESID 29 (K): -1.058 -0.169 0.929 0.259 -0.155 -0.351 RESID 30 (V): 2.430 0.046 1.357 -0.730 0.031 -0.669 RESID 31 (F): 4.366 0.455 0.164 -3.483 -0.372 0.194 RESID 32 (K): 4.775 0.375 0.359 -0.864 -0.338 0.846 RESID 33 (Q): 2.442 -0.072 -1.507 -0.388 -0.333 -0.705 RESID 34 (Y): 2.168 0.072 1.365 -0.005 -0.092 -0.028 RESID 35 (A): 3.440 -0.239 0.000 0.568 -0.863 0.346 RESID 36 (N): 2.692 -0.038 1.933 0.722 0.158 -0.521 RESID 37 (D): 4.054 -0.091 -0.597 0.357 -0.973 0.652 RESID 38 (N): 2.085 -0.191 -1.139 0.442 0.691 -0.230 RESID 39 (G): 2.619 ----- -0.034 1.316 ----- 0.360 RESID 40 (V): 1.648 -0.050 -0.791 0.515 0.608 0.098 RESID 41 (D): 1.472 -0.094 -0.349 -1.273 0.141 0.069 RESID 42 (G): -0.331 ----- -1.037 0.764 ----- -0.122 RESID 43 (E): 0.604 0.162 0.753 -0.028 0.739 -0.102 RESID 44 (W): 1.700 -0.060 -0.096 1.060 -0.349 0.477 RESID 45 (T): 1.103 -0.052 0.006 0.212 0.215 -0.093 RESID 46 (Y): 2.123 0.008 -0.941 -0.747 -0.494 0.208 RESID 47 (D): 1.583 -0.096 -0.752 -1.703 1.099 -0.829 RESID 48 (D): 2.432 0.159 0.062 -0.597 0.814 0.004 RESID 49 (A): 0.328 -0.080 1.023 0.383 -0.458 0.257 RESID 50 (T): -4.873 -0.105 1.399 -1.301 0.977 -0.587 RESID 51 (K): 4.802 0.303 -0.249 -0.241 0.185 0.183 RESID 52 (T): -1.652 -0.110 1.065 0.163 0.243 -0.318 RESID 53 (F): 10.671 0.162 -0.526 0.084 -1.500 1.042 RESID 54 (T): 0.153 0.069 0.041 -0.096 -0.840 0.466 RESID 55 (V): -1.882 -0.158 -0.568 -0.765 -0.928 -0.623 RESID 56 (T): 0.300 -0.192 -0.485 -0.123 2.640 -0.399 DATA CS_STAT_INFO N RMS: 3.109 ppm Count: 55 Average Difference: -1.769 +/- 2.580 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 59 Average Difference: 0.028 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 0.890 ppm Count: 55 Average Difference: 0.027 +/- 0.897 ppm DATA CS_STAT_INFO CA RMS: 0.889 ppm Count: 55 Average Difference: 0.260 +/- 0.858 ppm DATA CS_STAT_INFO CB RMS: 0.959 ppm Count: 50 Average Difference: 0.210 +/- 0.945 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 55 Average Difference: -0.003 +/- 0.476 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.784 113.784 109.246 4.538 RESID 2 (G): C 171.605 171.605 171.879 -0.274 RESID 2 (G): CA 44.309 44.309 44.568 -0.259 RESID 2 (G): H 8.503 8.503 8.392 0.111 RESID 3 (T): N 118.175 118.175 116.623 1.552 RESID 3 (T): HA 4.847 4.847 4.546 0.301 RESID 3 (T): C 174.049 174.049 173.888 0.161 RESID 3 (T): CA 62.606 62.606 63.483 -0.877 RESID 3 (T): CB 69.335 69.335 69.322 0.013 RESID 3 (T): H 8.120 8.120 8.191 -0.071 RESID 4 (Y): N 128.383 128.383 124.078 4.305 RESID 4 (Y): HA 5.286 5.286 5.252 0.034 RESID 4 (Y): C 174.343 174.343 174.828 -0.485 RESID 4 (Y): CA 56.604 56.604 56.881 -0.277 RESID 4 (Y): CB 42.726 42.726 43.123 -0.397 RESID 4 (Y): H 9.322 9.322 9.007 0.315 RESID 5 (K): N 124.578 124.578 121.351 3.227 RESID 5 (K): HA 5.170 5.170 5.330 -0.160 RESID 5 (K): C 172.719 172.719 174.023 -1.304 RESID 5 (K): CA 54.879 54.879 54.694 0.186 RESID 5 (K): CB 35.767 35.767 37.282 -1.514 RESID 5 (K): H 9.119 9.119 8.915 0.204 RESID 6 (L): N 128.438 128.438 125.369 3.069 RESID 6 (L): HA 4.861 4.861 5.001 -0.140 RESID 6 (L): C 174.539 174.539 174.498 0.041 RESID 6 (L): CA 52.515 52.515 52.920 -0.406 RESID 6 (L): CB 42.445 42.445 45.505 -3.059 RESID 6 (L): H 8.571 8.571 8.748 -0.177 RESID 7 (I): N 128.107 128.107 125.325 2.782 RESID 7 (I): HA 4.248 4.248 4.471 -0.223 RESID 7 (I): C 174.648 174.648 174.368 0.280 RESID 7 (I): CA 60.133 60.133 60.333 -0.200 RESID 7 (I): CB 37.871 37.871 39.304 -1.433 RESID 7 (I): H 9.061 9.061 8.709 0.352 RESID 8 (L): N 127.513 127.513 129.387 -1.874 RESID 8 (L): HA 4.405 4.405 4.273 0.132 RESID 8 (L): C 174.761 174.761 175.634 -0.873 RESID 8 (L): CA 54.269 54.269 54.610 -0.341 RESID 8 (L): CB 41.895 41.895 41.332 0.563 RESID 8 (L): H 8.677 8.677 9.165 -0.488 RESID 9 (N): N 128.294 128.294 123.166 5.128 RESID 9 (N): HA 5.232 5.232 4.899 0.333 RESID 9 (N): C 175.764 175.764 174.586 1.178 RESID 9 (N): CA 50.764 50.764 52.064 -1.300 RESID 9 (N): CB 37.628 37.628 38.673 -1.045 RESID 9 (N): H 8.882 8.882 8.783 0.099 RESID 10 (G): N 111.495 111.495 107.451 4.044 RESID 10 (G): C 173.460 173.460 173.380 0.080 RESID 10 (G): CA 44.610 44.610 43.600 1.010 RESID 10 (G): H 7.891 7.891 7.611 0.280 RESID 11 (K): N 122.984 122.984 120.668 2.316 RESID 11 (K): HA 4.013 4.013 4.152 -0.139 RESID 11 (K): C 178.927 178.927 177.228 1.699 RESID 11 (K): CA 58.952 58.952 58.732 0.220 RESID 11 (K): CB 32.461 32.461 32.676 -0.215 RESID 11 (K): H 9.480 9.480 8.528 0.952 RESID 12 (T): N 110.265 110.265 107.689 2.576 RESID 12 (T): HA 4.339 4.339 4.377 -0.038 RESID 12 (T): C 173.729 173.729 174.008 -0.279 RESID 12 (T): CA 61.658 61.658 61.858 -0.200 RESID 12 (T): CB 69.583 69.583 70.819 -1.236 RESID 12 (T): H 8.793 8.793 7.872 0.921 RESID 13 (L): N 127.370 127.370 122.722 4.648 RESID 13 (L): HA 4.410 4.410 4.617 -0.207 RESID 13 (L): C 173.266 173.266 174.083 -0.817 RESID 13 (L): CA 54.964 54.964 55.126 -0.162 RESID 13 (L): CB 43.175 43.175 44.193 -1.018 RESID 13 (L): H 7.334 7.334 7.852 -0.518 RESID 14 (K): N 125.672 125.672 122.775 2.897 RESID 14 (K): HA 5.119 5.119 4.973 0.146 RESID 14 (K): C 176.389 176.389 175.345 1.044 RESID 14 (K): CA 53.488 53.488 55.012 -1.524 RESID 14 (K): CB 34.608 34.608 36.065 -1.457 RESID 14 (K): H 8.099 8.099 8.302 -0.203 RESID 15 (G): N 111.175 111.175 108.042 3.133 RESID 15 (G): C 171.249 171.249 171.668 -0.419 RESID 15 (G): CA 44.939 44.939 45.840 -0.901 RESID 15 (G): H 8.389 8.389 8.117 0.272 RESID 16 (E): N 120.505 120.505 120.586 -0.081 RESID 16 (E): HA 5.555 5.555 5.405 0.150 RESID 16 (E): C 175.207 175.207 175.705 -0.498 RESID 16 (E): CA 54.559 54.559 55.315 -0.756 RESID 16 (E): CB 33.709 33.709 33.281 0.428 RESID 16 (E): H 8.386 8.386 8.561 -0.175 RESID 17 (T): N 117.606 117.606 118.794 -1.188 RESID 17 (T): HA 4.676 4.676 4.781 -0.105 RESID 17 (T): C 171.917 171.917 172.562 -0.645 RESID 17 (T): CA 60.430 60.430 60.271 0.159 RESID 17 (T): CB 69.220 69.220 70.111 -0.891 RESID 17 (T): H 8.668 8.668 8.610 0.058 RESID 18 (T): N 113.479 113.479 115.660 -2.181 RESID 18 (T): HA 5.815 5.815 5.436 0.379 RESID 18 (T): C 174.014 174.014 173.516 0.498 RESID 18 (T): CA 59.603 59.603 61.237 -1.634 RESID 18 (T): CB 73.088 73.088 71.914 1.174 RESID 18 (T): H 7.996 7.996 8.293 -0.297 RESID 19 (T): N 116.681 116.681 117.120 -0.439 RESID 19 (T): HA 4.649 4.649 4.674 -0.025 RESID 19 (T): C 171.167 171.167 172.671 -1.504 RESID 19 (T): CA 62.188 62.188 60.929 1.258 RESID 19 (T): CB 69.872 69.872 70.705 -0.833 RESID 19 (T): H 9.066 9.066 8.893 0.173 RESID 20 (E): N 126.457 126.457 125.879 0.578 RESID 20 (E): HA 5.554 5.554 4.918 0.636 RESID 20 (E): C 176.357 176.357 175.380 0.977 RESID 20 (E): CA 54.542 54.542 56.580 -2.038 RESID 20 (E): CB 30.996 30.996 30.547 0.449 RESID 20 (E): H 7.960 7.960 8.621 -0.661 RESID 21 (A): N 126.807 126.807 127.963 -1.156 RESID 21 (A): HA 4.836 4.836 4.807 0.029 RESID 21 (A): C 177.348 177.348 177.388 -0.040 RESID 21 (A): CA 51.360 51.360 50.357 1.003 RESID 21 (A): CB 23.609 23.609 22.023 1.586 RESID 21 (A): H 9.244 9.244 9.118 0.126 RESID 22 (V): N 117.285 117.285 116.276 1.009 RESID 22 (V): HA 4.191 4.191 3.987 0.204 RESID 22 (V): C 174.710 174.710 175.368 -0.658 RESID 22 (V): CA 63.252 63.252 64.535 -1.283 RESID 22 (V): CB 32.019 32.019 32.091 -0.072 RESID 22 (V): H 8.552 8.552 8.584 -0.032 RESID 23 (D): N 116.261 116.261 116.839 -0.578 RESID 23 (D): HA 4.595 4.595 4.873 -0.278 RESID 23 (D): C 174.498 174.498 175.427 -0.929 RESID 23 (D): CA 52.285 52.285 53.310 -1.025 RESID 23 (D): CB 41.722 41.722 43.608 -1.887 RESID 23 (D): H 7.240 7.240 7.610 -0.370 RESID 24 (A): N 122.884 122.884 123.020 -0.136 RESID 24 (A): HA 3.375 3.375 3.690 -0.315 RESID 24 (A): C 179.088 179.088 178.231 0.857 RESID 24 (A): CA 54.461 54.461 55.245 -0.784 RESID 24 (A): CB 17.338 17.338 18.647 -1.309 RESID 24 (A): H 8.343 8.343 8.810 -0.467 RESID 25 (A): N 122.133 122.133 120.198 1.935 RESID 25 (A): HA 3.913 3.913 3.919 -0.006 RESID 25 (A): C 180.786 180.786 178.843 1.943 RESID 25 (A): CA 54.583 54.583 54.895 -0.312 RESID 25 (A): CB 17.785 17.785 17.837 -0.052 RESID 25 (A): H 8.016 8.016 8.446 -0.430 RESID 26 (T): N 118.229 118.229 115.730 2.499 RESID 26 (T): HA 3.646 3.646 3.814 -0.168 RESID 26 (T): C 176.033 176.033 176.282 -0.249 RESID 26 (T): CA 66.682 66.682 65.773 0.909 RESID 26 (T): CB 67.741 67.741 68.095 -0.354 RESID 26 (T): H 8.287 8.287 7.620 0.667 RESID 27 (A): N 125.565 125.565 123.745 1.820 RESID 27 (A): HA 3.037 3.037 3.506 -0.469 RESID 27 (A): C 177.035 177.035 178.804 -1.769 RESID 27 (A): CA 54.653 54.653 55.066 -0.413 RESID 27 (A): CB 17.244 17.244 17.195 0.049 RESID 27 (A): H 7.025 7.025 8.167 -1.142 RESID 28 (E): N 118.532 118.532 118.031 0.501 RESID 28 (E): HA 2.574 2.574 3.126 -0.552 RESID 28 (E): C 177.249 177.249 178.777 -1.528 RESID 28 (E): CA 59.465 59.465 59.127 0.338 RESID 28 (E): CB 29.046 29.046 29.193 -0.147 RESID 28 (E): H 8.355 8.355 8.061 0.294 RESID 29 (K): N 118.398 118.398 119.386 -0.988 RESID 29 (K): HA 3.672 3.672 3.856 -0.184 RESID 29 (K): C 179.920 179.920 179.055 0.865 RESID 29 (K): CA 59.574 59.574 59.347 0.227 RESID 29 (K): CB 32.200 32.200 32.435 -0.235 RESID 29 (K): H 6.909 6.909 7.509 -0.600 RESID 30 (V): N 122.487 122.487 120.239 2.248 RESID 30 (V): HA 3.570 3.570 3.530 0.040 RESID 30 (V): C 179.706 179.706 178.218 1.488 RESID 30 (V): CA 65.767 65.767 66.588 -0.822 RESID 30 (V): CB 31.583 31.583 31.557 0.026 RESID 30 (V): H 7.234 7.234 8.004 -0.770 RESID 31 (F): N 122.583 122.583 118.210 4.373 RESID 31 (F): HA 4.729 4.729 4.209 0.520 RESID 31 (F): C 178.275 178.275 178.121 0.154 RESID 31 (F): CA 56.017 56.017 60.175 -4.157 RESID 31 (F): CB 37.205 37.205 37.581 -0.376 RESID 31 (F): H 8.433 8.433 8.285 0.148 RESID 32 (K): N 124.870 124.870 119.825 5.045 RESID 32 (K): HA 4.120 4.120 3.805 0.315 RESID 32 (K): C 179.473 179.473 178.990 0.483 RESID 32 (K): CA 59.602 59.602 60.454 -0.852 RESID 32 (K): CB 31.416 31.416 31.780 -0.364 RESID 32 (K): H 9.111 9.111 8.252 0.859 RESID 33 (Q): N 121.397 121.397 119.069 2.328 RESID 33 (Q): HA 4.000 4.000 4.070 -0.070 RESID 33 (Q): C 177.006 177.006 178.684 -1.678 RESID 33 (Q): CA 58.446 58.446 58.677 -0.231 RESID 33 (Q): CB 28.050 28.050 28.295 -0.245 RESID 33 (Q): H 7.365 7.365 8.068 -0.703 RESID 34 (Y): N 122.884 122.884 120.737 2.147 RESID 34 (Y): HA 4.215 4.215 4.165 0.050 RESID 34 (Y): C 178.925 178.925 177.544 1.381 RESID 34 (Y): CA 61.675 61.675 61.605 0.070 RESID 34 (Y): CB 38.476 38.476 38.659 -0.183 RESID 34 (Y): H 8.214 8.214 8.490 -0.276 RESID 35 (A): N 124.451 124.451 120.799 3.652 RESID 35 (A): HA 3.764 3.764 3.933 -0.169 RESID 35 (A): C 179.253 179.253 179.590 -0.337 RESID 35 (A): CA 56.086 56.086 55.344 0.742 RESID 35 (A): CB 17.772 17.772 18.305 -0.533 RESID 35 (A): H 9.179 9.179 8.972 0.207 RESID 36 (N): N 119.417 119.417 116.393 3.024 RESID 36 (N): HA 4.398 4.398 4.446 -0.048 RESID 36 (N): C 179.283 179.283 177.323 1.960 RESID 36 (N): CA 56.772 56.772 55.934 0.838 RESID 36 (N): CB 38.714 38.714 38.627 0.087 RESID 36 (N): H 8.179 8.179 8.702 -0.523 RESID 37 (D): N 123.269 123.269 118.949 4.320 RESID 37 (D): HA 4.307 4.307 4.430 -0.123 RESID 37 (D): C 177.086 177.086 177.644 -0.558 RESID 37 (D): CA 56.751 56.751 56.343 0.408 RESID 37 (D): CB 39.832 39.832 40.870 -1.038 RESID 37 (D): H 8.909 8.909 8.009 0.900 RESID 38 (N): N 117.244 117.244 115.821 1.423 RESID 38 (N): HA 4.541 4.541 4.679 -0.138 RESID 38 (N): C 173.947 173.947 175.348 -1.401 RESID 38 (N): CA 53.606 53.606 53.350 0.256 RESID 38 (N): CB 39.856 39.856 39.188 0.668 RESID 38 (N): H 7.353 7.353 7.676 -0.323 RESID 39 (G): N 110.019 110.019 108.077 1.942 RESID 39 (G): C 174.061 174.061 173.967 0.094 RESID 39 (G): CA 46.675 46.675 45.375 1.300 RESID 39 (G): H 7.757 7.757 7.443 0.314 RESID 40 (V): N 122.785 122.785 121.110 1.675 RESID 40 (V): HA 4.120 4.120 4.110 0.010 RESID 40 (V): C 173.844 173.844 174.820 -0.976 RESID 40 (V): CA 61.669 61.669 61.583 0.086 RESID 40 (V): CB 33.131 33.131 31.672 1.460 RESID 40 (V): H 8.053 8.053 7.946 0.107 RESID 41 (D): N 129.873 129.873 128.034 1.839 RESID 41 (D): HA 4.850 4.850 4.898 -0.048 RESID 41 (D): C 174.404 174.404 174.888 -0.484 RESID 41 (D): CA 52.471 52.471 53.744 -1.273 RESID 41 (D): CB 42.748 42.748 42.755 -0.007 RESID 41 (D): H 8.613 8.613 8.530 0.083 RESID 42 (G): N 109.027 109.027 110.358 -1.331 RESID 42 (G): C 171.956 171.956 173.003 -1.047 RESID 42 (G): CA 45.188 45.188 44.376 0.812 RESID 42 (G): H 7.709 7.709 7.842 -0.133 RESID 43 (E): N 122.515 122.515 121.654 0.861 RESID 43 (E): HA 4.651 4.651 4.575 0.076 RESID 43 (E): C 176.951 176.951 176.326 0.625 RESID 43 (E): CA 55.444 55.444 55.191 0.253 RESID 43 (E): CB 31.302 31.302 30.838 0.464 RESID 43 (E): H 8.128 8.128 8.304 -0.176 RESID 44 (W): N 130.281 130.281 128.044 2.237 RESID 44 (W): HA 5.315 5.315 5.354 -0.039 RESID 44 (W): C 176.970 176.970 177.205 -0.235 RESID 44 (W): CA 57.712 57.712 56.733 0.979 RESID 44 (W): CB 30.175 30.175 30.441 -0.266 RESID 44 (W): H 9.332 9.332 8.956 0.376 RESID 45 (T): N 116.562 116.562 114.288 2.274 RESID 45 (T): HA 4.778 4.778 4.909 -0.131 RESID 45 (T): C 172.631 172.631 172.735 -0.104 RESID 45 (T): CA 60.375 60.375 60.279 0.096 RESID 45 (T): CB 72.084 72.084 71.513 0.571 RESID 45 (T): H 9.248 9.248 9.236 0.012 RESID 46 (Y): N 122.368 122.368 121.638 0.730 RESID 46 (Y): HA 4.957 4.957 4.979 -0.022 RESID 46 (Y): C 173.219 173.219 173.817 -0.598 RESID 46 (Y): CA 56.658 56.658 57.536 -0.878 RESID 46 (Y): CB 41.372 41.372 41.769 -0.397 RESID 46 (Y): H 8.547 8.547 8.553 -0.006 RESID 47 (D): N 130.300 130.300 129.122 1.178 RESID 47 (D): HA 4.555 4.555 4.664 -0.109 RESID 47 (D): C 174.472 174.472 175.243 -0.771 RESID 47 (D): CA 51.645 51.645 52.871 -1.226 RESID 47 (D): CB 42.778 42.778 41.203 1.575 RESID 47 (D): H 7.651 7.651 8.647 -0.996 RESID 48 (D): N 126.643 126.643 125.630 1.013 RESID 48 (D): HA 4.007 4.007 3.793 0.214 RESID 48 (D): C 177.982 177.982 177.357 0.625 RESID 48 (D): CA 56.098 56.098 56.635 -0.537 RESID 48 (D): CB 41.645 41.645 40.748 0.897 RESID 48 (D): H 8.464 8.464 8.292 0.172 RESID 49 (A): N 121.761 121.761 120.535 1.226 RESID 49 (A): HA 4.046 4.046 4.065 -0.019 RESID 49 (A): C 179.657 179.657 178.372 1.285 RESID 49 (A): CA 54.844 54.844 54.364 0.480 RESID 49 (A): CB 18.262 18.262 18.576 -0.314 RESID 49 (A): H 8.245 8.245 8.068 0.177 RESID 50 (T): N 104.981 104.981 109.720 -4.739 RESID 50 (T): HA 4.339 4.339 4.298 0.041 RESID 50 (T): C 175.052 175.052 174.220 0.832 RESID 50 (T): CA 60.154 60.154 61.141 -0.987 RESID 50 (T): CB 69.939 69.939 69.274 0.665 RESID 50 (T): H 6.938 6.938 7.361 -0.423 RESID 51 (K): N 125.564 125.564 120.774 4.790 RESID 51 (K): HA 4.074 4.074 3.749 0.325 RESID 51 (K): C 174.849 174.849 174.585 0.264 RESID 51 (K): CA 57.218 57.218 57.325 -0.107 RESID 51 (K): CB 30.143 30.143 29.441 0.702 RESID 51 (K): H 7.793 7.793 7.748 0.045 RESID 52 (T): N 112.674 112.674 113.978 -1.304 RESID 52 (T): HA 5.451 5.451 5.316 0.135 RESID 52 (T): C 174.765 174.765 173.076 1.689 RESID 52 (T): CA 61.995 61.995 61.356 0.638 RESID 52 (T): CB 71.689 71.689 72.185 -0.496 RESID 52 (T): H 7.301 7.301 7.621 -0.320 RESID 53 (F): N 132.958 132.958 124.970 7.988 RESID 53 (F): HA 5.660 5.660 5.455 0.205 RESID 53 (F): C 174.538 174.538 175.113 -0.575 RESID 53 (F): CA 56.978 56.978 56.557 0.421 RESID 53 (F): CB 42.526 42.526 43.006 -0.480 RESID 53 (F): H 10.394 10.394 9.437 0.957 RESID 54 (T): N 118.915 118.915 118.249 0.666 RESID 54 (T): HA 5.153 5.153 4.990 0.163 RESID 54 (T): C 172.581 172.581 172.830 -0.249 RESID 54 (T): CA 61.341 61.341 61.881 -0.540 RESID 54 (T): CB 70.776 70.776 71.084 -0.308 RESID 54 (T): H 9.060 9.060 8.716 0.344 RESID 55 (V): N 125.336 125.336 128.368 -3.032 RESID 55 (V): HA 4.429 4.429 4.269 0.160 RESID 55 (V): C 173.179 173.179 173.617 -0.438 RESID 55 (V): CA 57.851 57.851 58.951 -1.100 RESID 55 (V): CB 32.224 32.224 33.534 -1.310 RESID 55 (V): H 8.151 8.151 8.850 -0.699 RESID 56 (T): N 125.620 125.620 126.166 -0.546 RESID 56 (T): HA 4.625 4.625 4.931 -0.306 RESID 56 (T): C 173.906 173.906 174.582 -0.676 RESID 56 (T): CA 61.253 61.253 60.859 0.394 RESID 56 (T): CB 70.692 70.692 68.164 2.528 RESID 56 (T): H 8.330 8.330 8.682 -0.352 N HA C CA CB H RESID 3 (T): 1.552 0.301 0.161 -0.877 0.013 -0.071 RESID 4 (Y): 4.305 0.034 -0.485 -0.277 -0.397 0.315 RESID 5 (K): 3.227 -0.160 -1.304 0.186 -1.514 0.204 RESID 6 (L): 3.069 -0.140 0.041 -0.406 -3.059 -0.177 RESID 7 (I): 2.782 -0.223 0.280 -0.200 -1.433 0.352 RESID 8 (L): -1.874 0.132 -0.873 -0.341 0.563 -0.488 RESID 9 (N): 5.128 0.333 1.178 -1.300 -1.045 0.099 RESID 10 (G): 4.044 ----- 0.080 1.010 ----- 0.280 RESID 11 (K): 2.316 -0.139 1.699 0.220 -0.215 0.952 RESID 12 (T): 2.576 -0.038 -0.279 -0.200 -1.236 0.921 RESID 13 (L): 4.648 -0.207 -0.817 -0.162 -1.018 -0.518 RESID 14 (K): 2.897 0.146 1.044 -1.524 -1.457 -0.203 RESID 15 (G): 3.133 ----- -0.419 -0.901 ----- 0.272 RESID 16 (E): -0.081 0.150 -0.498 -0.756 0.428 -0.175 RESID 17 (T): -1.188 -0.105 -0.645 0.159 -0.891 0.058 RESID 18 (T): -2.181 0.379 0.498 -1.634 1.174 -0.297 RESID 19 (T): -0.439 -0.025 -1.504 1.258 -0.833 0.173 RESID 20 (E): 0.578 0.636 0.977 -2.038 0.449 -0.661 RESID 21 (A): -1.156 0.029 -0.040 1.003 1.586 0.126 RESID 22 (V): 1.009 0.204 -0.658 -1.283 -0.072 -0.032 RESID 23 (D): -0.578 -0.278 -0.929 -1.025 -1.887 -0.370 RESID 24 (A): -0.136 -0.315 0.857 -0.784 -1.309 -0.467 RESID 25 (A): 1.935 -0.006 1.943 -0.312 -0.052 -0.430 RESID 26 (T): 2.499 -0.168 -0.249 0.909 -0.354 0.667 RESID 27 (A): 1.820 -0.469 -1.769 -0.413 0.049 -1.142 RESID 28 (E): 0.501 -0.552 -1.528 0.338 -0.147 0.294 RESID 29 (K): -0.988 -0.184 0.865 0.227 -0.235 -0.600 RESID 30 (V): 2.248 0.040 1.488 -0.822 0.026 -0.770 RESID 31 (F): 4.373 0.520 0.154 -4.157 -0.376 0.148 RESID 32 (K): 5.045 0.315 0.483 -0.852 -0.364 0.859 RESID 33 (Q): 2.328 -0.070 -1.678 -0.231 -0.245 -0.703 RESID 34 (Y): 2.147 0.050 1.381 0.070 -0.183 -0.276 RESID 35 (A): 3.652 -0.169 -0.337 0.742 -0.533 0.207 RESID 36 (N): 3.024 -0.048 1.960 0.838 0.087 -0.523 RESID 37 (D): 4.320 -0.123 -0.558 0.408 -1.038 0.900 RESID 38 (N): 1.423 -0.138 -1.401 0.256 0.668 -0.323 RESID 39 (G): 1.942 ----- 0.094 1.300 ----- 0.314 RESID 40 (V): 1.675 0.010 -0.976 0.086 1.460 0.107 RESID 41 (D): 1.839 -0.048 -0.484 -1.273 -0.007 0.083 RESID 42 (G): -1.331 ----- -1.047 0.812 ----- -0.133 RESID 43 (E): 0.861 0.076 0.625 0.253 0.464 -0.176 RESID 44 (W): 2.237 -0.039 -0.235 0.979 -0.266 0.376 RESID 45 (T): 2.274 -0.131 -0.104 0.096 0.571 0.012 RESID 46 (Y): 0.730 -0.022 -0.598 -0.878 -0.397 -0.006 RESID 47 (D): 1.178 -0.109 -0.771 -1.226 1.575 -0.996 RESID 48 (D): 1.013 0.214 0.625 -0.537 0.897 0.172 RESID 49 (A): 1.226 -0.019 1.285 0.480 -0.314 0.177 RESID 50 (T): -4.739 0.041 0.832 -0.987 0.665 -0.423 RESID 51 (K): 4.790 0.325 0.264 -0.107 0.702 0.045 RESID 52 (T): -1.304 0.135 1.689 0.638 -0.496 -0.320 RESID 53 (F): 7.988 0.205 -0.575 0.421 -0.480 0.957 RESID 54 (T): 0.666 0.163 -0.249 -0.540 -0.308 0.344 RESID 55 (V): -3.032 0.160 -0.438 -1.100 -1.310 -0.699 RESID 56 (T): -0.546 -0.306 -0.676 0.394 2.528 -0.352 DATA CS_STAT_INFO N RMS: 2.834 ppm Count: 55 Average Difference: -1.636 +/- 2.336 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 59 Average Difference: -0.011 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 0.946 ppm Count: 55 Average Difference: 0.034 +/- 0.954 ppm DATA CS_STAT_INFO CA RMS: 0.982 ppm Count: 55 Average Difference: 0.260 +/- 0.956 ppm DATA CS_STAT_INFO CB RMS: 0.993 ppm Count: 50 Average Difference: 0.191 +/- 0.985 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 55 Average Difference: 0.033 +/- 0.481 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.784 113.784 107.635 6.149 RESID 2 (G): C 171.605 171.605 171.614 -0.009 RESID 2 (G): CA 44.309 44.309 44.507 -0.198 RESID 2 (G): H 8.503 8.503 7.980 0.523 RESID 3 (T): N 118.175 118.175 116.700 1.475 RESID 3 (T): HA 4.847 4.847 4.674 0.173 RESID 3 (T): C 174.049 174.049 173.788 0.261 RESID 3 (T): CA 62.606 62.606 63.497 -0.891 RESID 3 (T): CB 69.335 69.335 69.275 0.060 RESID 3 (T): H 8.120 8.120 8.162 -0.042 RESID 4 (Y): N 128.383 128.383 127.206 1.177 RESID 4 (Y): HA 5.286 5.286 5.270 0.016 RESID 4 (Y): C 174.343 174.343 174.861 -0.518 RESID 4 (Y): CA 56.604 56.604 57.344 -0.740 RESID 4 (Y): CB 42.726 42.726 42.869 -0.143 RESID 4 (Y): H 9.322 9.322 9.464 -0.142 RESID 5 (K): N 124.578 124.578 122.571 2.007 RESID 5 (K): HA 5.170 5.170 5.154 0.016 RESID 5 (K): C 172.719 172.719 174.108 -1.389 RESID 5 (K): CA 54.879 54.879 54.304 0.575 RESID 5 (K): CB 35.767 35.767 36.601 -0.834 RESID 5 (K): H 9.119 9.119 9.215 -0.096 RESID 6 (L): N 128.438 128.438 126.233 2.205 RESID 6 (L): HA 4.861 4.861 5.074 -0.213 RESID 6 (L): C 174.539 174.539 174.378 0.161 RESID 6 (L): CA 52.515 52.515 53.253 -0.738 RESID 6 (L): CB 42.445 42.445 45.356 -2.911 RESID 6 (L): H 8.571 8.571 8.694 -0.123 RESID 7 (I): N 128.107 128.107 126.228 1.879 RESID 7 (I): HA 4.248 4.248 4.364 -0.116 RESID 7 (I): C 174.648 174.648 174.440 0.208 RESID 7 (I): CA 60.133 60.133 60.254 -0.121 RESID 7 (I): CB 37.871 37.871 39.253 -1.382 RESID 7 (I): H 9.061 9.061 9.046 0.015 RESID 8 (L): N 127.513 127.513 129.504 -1.991 RESID 8 (L): HA 4.405 4.405 4.334 0.071 RESID 8 (L): C 174.761 174.761 175.609 -0.848 RESID 8 (L): CA 54.269 54.269 54.455 -0.186 RESID 8 (L): CB 41.895 41.895 41.444 0.451 RESID 8 (L): H 8.677 8.677 9.089 -0.412 RESID 9 (N): N 128.294 128.294 124.752 3.542 RESID 9 (N): HA 5.232 5.232 4.930 0.302 RESID 9 (N): C 175.764 175.764 174.385 1.379 RESID 9 (N): CA 50.764 50.764 51.678 -0.914 RESID 9 (N): CB 37.628 37.628 38.253 -0.625 RESID 9 (N): H 8.882 8.882 8.646 0.236 RESID 10 (G): N 111.495 111.495 107.509 3.986 RESID 10 (G): C 173.460 173.460 173.380 0.080 RESID 10 (G): CA 44.610 44.610 43.971 0.639 RESID 10 (G): H 7.891 7.891 7.627 0.264 RESID 11 (K): N 122.984 122.984 122.561 0.423 RESID 11 (K): HA 4.013 4.013 4.194 -0.181 RESID 11 (K): C 178.927 178.927 177.904 1.023 RESID 11 (K): CA 58.952 58.952 58.757 0.195 RESID 11 (K): CB 32.461 32.461 32.696 -0.235 RESID 11 (K): H 9.480 9.480 8.447 1.033 RESID 12 (T): N 110.265 110.265 111.418 -1.153 RESID 12 (T): HA 4.339 4.339 4.322 0.017 RESID 12 (T): C 173.729 173.729 174.565 -0.836 RESID 12 (T): CA 61.658 61.658 62.529 -0.871 RESID 12 (T): CB 69.583 69.583 70.229 -0.646 RESID 12 (T): H 8.793 8.793 7.713 1.080 RESID 13 (L): N 127.370 127.370 122.372 4.998 RESID 13 (L): HA 4.410 4.410 4.576 -0.166 RESID 13 (L): C 173.266 173.266 174.206 -0.940 RESID 13 (L): CA 54.964 54.964 54.926 0.038 RESID 13 (L): CB 43.175 43.175 45.128 -1.953 RESID 13 (L): H 7.334 7.334 8.017 -0.683 RESID 14 (K): N 125.672 125.672 122.332 3.340 RESID 14 (K): HA 5.119 5.119 5.071 0.048 RESID 14 (K): C 176.389 176.389 175.635 0.754 RESID 14 (K): CA 53.488 53.488 55.116 -1.628 RESID 14 (K): CB 34.608 34.608 35.561 -0.953 RESID 14 (K): H 8.099 8.099 8.327 -0.228 RESID 15 (G): N 111.175 111.175 109.085 2.090 RESID 15 (G): C 171.249 171.249 171.835 -0.586 RESID 15 (G): CA 44.939 44.939 45.695 -0.756 RESID 15 (G): H 8.389 8.389 8.147 0.242 RESID 16 (E): N 120.505 120.505 119.538 0.967 RESID 16 (E): HA 5.555 5.555 5.562 -0.007 RESID 16 (E): C 175.207 175.207 174.870 0.337 RESID 16 (E): CA 54.559 54.559 54.952 -0.393 RESID 16 (E): CB 33.709 33.709 33.811 -0.102 RESID 16 (E): H 8.386 8.386 8.419 -0.033 RESID 17 (T): N 117.606 117.606 114.723 2.883 RESID 17 (T): HA 4.676 4.676 4.676 0.000 RESID 17 (T): C 171.917 171.917 172.190 -0.273 RESID 17 (T): CA 60.430 60.430 60.952 -0.522 RESID 17 (T): CB 69.220 69.220 70.442 -1.222 RESID 17 (T): H 8.668 8.668 8.557 0.111 RESID 18 (T): N 113.479 113.479 116.359 -2.880 RESID 18 (T): HA 5.815 5.815 5.577 0.238 RESID 18 (T): C 174.014 174.014 173.581 0.433 RESID 18 (T): CA 59.603 59.603 60.804 -1.201 RESID 18 (T): CB 73.088 73.088 71.862 1.226 RESID 18 (T): H 7.996 7.996 8.296 -0.300 RESID 19 (T): N 116.681 116.681 117.817 -1.136 RESID 19 (T): HA 4.649 4.649 4.661 -0.012 RESID 19 (T): C 171.167 171.167 172.690 -1.523 RESID 19 (T): CA 62.188 62.188 61.573 0.615 RESID 19 (T): CB 69.872 69.872 71.060 -1.188 RESID 19 (T): H 9.066 9.066 9.304 -0.238 RESID 20 (E): N 126.457 126.457 125.975 0.482 RESID 20 (E): HA 5.554 5.554 5.151 0.403 RESID 20 (E): C 176.357 176.357 175.651 0.706 RESID 20 (E): CA 54.542 54.542 55.961 -1.419 RESID 20 (E): CB 30.996 30.996 30.918 0.078 RESID 20 (E): H 7.960 7.960 8.739 -0.779 RESID 21 (A): N 126.807 126.807 127.910 -1.103 RESID 21 (A): HA 4.836 4.836 4.705 0.131 RESID 21 (A): C 177.348 177.348 176.120 1.228 RESID 21 (A): CA 51.360 51.360 50.744 0.616 RESID 21 (A): CB 23.609 23.609 21.695 1.914 RESID 21 (A): H 9.244 9.244 8.702 0.542 RESID 22 (V): N 117.285 117.285 119.349 -2.064 RESID 22 (V): HA 4.191 4.191 3.932 0.259 RESID 22 (V): C 174.710 174.710 175.172 -0.462 RESID 22 (V): CA 63.252 63.252 64.662 -1.410 RESID 22 (V): CB 32.019 32.019 32.216 -0.197 RESID 22 (V): H 8.552 8.552 8.765 -0.213 RESID 23 (D): N 116.261 116.261 113.120 3.141 RESID 23 (D): HA 4.595 4.595 4.874 -0.279 RESID 23 (D): C 174.498 174.498 176.091 -1.593 RESID 23 (D): CA 52.285 52.285 52.728 -0.443 RESID 23 (D): CB 41.722 41.722 41.618 0.104 RESID 23 (D): H 7.240 7.240 7.633 -0.393 RESID 24 (A): N 122.884 122.884 121.244 1.640 RESID 24 (A): HA 3.375 3.375 3.880 -0.505 RESID 24 (A): C 179.088 179.088 178.694 0.394 RESID 24 (A): CA 54.461 54.461 54.853 -0.392 RESID 24 (A): CB 17.338 17.338 18.393 -1.055 RESID 24 (A): H 8.343 8.343 8.763 -0.420 RESID 25 (A): N 122.133 122.133 122.232 -0.099 RESID 25 (A): HA 3.913 3.913 4.010 -0.097 RESID 25 (A): C 180.786 180.786 179.414 1.372 RESID 25 (A): CA 54.583 54.583 54.942 -0.359 RESID 25 (A): CB 17.785 17.785 18.189 -0.404 RESID 25 (A): H 8.016 8.016 7.924 0.092 RESID 26 (T): N 118.229 118.229 115.552 2.677 RESID 26 (T): HA 3.646 3.646 3.733 -0.087 RESID 26 (T): C 176.033 176.033 176.240 -0.207 RESID 26 (T): CA 66.682 66.682 66.781 -0.099 RESID 26 (T): CB 67.741 67.741 68.445 -0.704 RESID 26 (T): H 8.287 8.287 8.725 -0.438 RESID 27 (A): N 125.565 125.565 123.134 2.431 RESID 27 (A): HA 3.037 3.037 3.365 -0.328 RESID 27 (A): C 177.035 177.035 178.449 -1.414 RESID 27 (A): CA 54.653 54.653 54.915 -0.262 RESID 27 (A): CB 17.244 17.244 17.194 0.050 RESID 27 (A): H 7.025 7.025 7.810 -0.785 RESID 28 (E): N 118.532 118.532 117.960 0.572 RESID 28 (E): HA 2.574 2.574 3.294 -0.720 RESID 28 (E): C 177.249 177.249 178.839 -1.590 RESID 28 (E): CA 59.465 59.465 59.059 0.406 RESID 28 (E): CB 29.046 29.046 29.269 -0.223 RESID 28 (E): H 8.355 8.355 7.778 0.577 RESID 29 (K): N 118.398 118.398 119.536 -1.138 RESID 29 (K): HA 3.672 3.672 3.844 -0.172 RESID 29 (K): C 179.920 179.920 178.993 0.927 RESID 29 (K): CA 59.574 59.574 59.340 0.234 RESID 29 (K): CB 32.200 32.200 32.414 -0.214 RESID 29 (K): H 6.909 6.909 7.758 -0.849 RESID 30 (V): N 122.487 122.487 120.009 2.478 RESID 30 (V): HA 3.570 3.570 3.581 -0.011 RESID 30 (V): C 179.706 179.706 178.248 1.458 RESID 30 (V): CA 65.767 65.767 66.545 -0.778 RESID 30 (V): CB 31.583 31.583 31.096 0.487 RESID 30 (V): H 7.234 7.234 7.972 -0.738 RESID 31 (F): N 122.583 122.583 118.003 4.580 RESID 31 (F): HA 4.729 4.729 4.218 0.511 RESID 31 (F): C 178.275 178.275 178.254 0.021 RESID 31 (F): CA 56.017 56.017 60.291 -4.274 RESID 31 (F): CB 37.205 37.205 37.276 -0.070 RESID 31 (F): H 8.433 8.433 7.921 0.512 RESID 32 (K): N 124.870 124.870 119.487 5.383 RESID 32 (K): HA 4.120 4.120 3.640 0.480 RESID 32 (K): C 179.473 179.473 179.101 0.372 RESID 32 (K): CA 59.602 59.602 60.377 -0.775 RESID 32 (K): CB 31.416 31.416 31.703 -0.287 RESID 32 (K): H 9.111 9.111 7.983 1.128 RESID 33 (Q): N 121.397 121.397 118.862 2.535 RESID 33 (Q): HA 4.000 4.000 4.073 -0.073 RESID 33 (Q): C 177.006 177.006 178.485 -1.479 RESID 33 (Q): CA 58.446 58.446 58.798 -0.352 RESID 33 (Q): CB 28.050 28.050 28.393 -0.344 RESID 33 (Q): H 7.365 7.365 7.869 -0.504 RESID 34 (Y): N 122.884 122.884 120.788 2.096 RESID 34 (Y): HA 4.215 4.215 4.142 0.073 RESID 34 (Y): C 178.925 178.925 177.555 1.370 RESID 34 (Y): CA 61.675 61.675 61.732 -0.057 RESID 34 (Y): CB 38.476 38.476 38.586 -0.110 RESID 34 (Y): H 8.214 8.214 8.324 -0.110 RESID 35 (A): N 124.451 124.451 121.007 3.444 RESID 35 (A): HA 3.764 3.764 4.036 -0.272 RESID 35 (A): C 179.253 179.253 179.273 -0.020 RESID 35 (A): CA 56.086 56.086 55.512 0.574 RESID 35 (A): CB 17.772 17.772 18.681 -0.909 RESID 35 (A): H 9.179 9.179 8.922 0.257 RESID 36 (N): N 119.417 119.417 117.494 1.923 RESID 36 (N): HA 4.398 4.398 4.477 -0.079 RESID 36 (N): C 179.283 179.283 177.955 1.328 RESID 36 (N): CA 56.772 56.772 55.981 0.791 RESID 36 (N): CB 38.714 38.714 38.602 0.112 RESID 36 (N): H 8.179 8.179 8.634 -0.455 RESID 37 (D): N 123.269 123.269 120.588 2.681 RESID 37 (D): HA 4.307 4.307 4.418 -0.111 RESID 37 (D): C 177.086 177.086 177.592 -0.506 RESID 37 (D): CA 56.751 56.751 56.674 0.077 RESID 37 (D): CB 39.832 39.832 40.752 -0.919 RESID 37 (D): H 8.909 8.909 8.495 0.414 RESID 38 (N): N 117.244 117.244 115.161 2.083 RESID 38 (N): HA 4.541 4.541 4.696 -0.155 RESID 38 (N): C 173.947 173.947 175.186 -1.239 RESID 38 (N): CA 53.606 53.606 53.224 0.382 RESID 38 (N): CB 39.856 39.856 39.097 0.759 RESID 38 (N): H 7.353 7.353 7.588 -0.235 RESID 39 (G): N 110.019 110.019 107.312 2.707 RESID 39 (G): C 174.061 174.061 173.775 0.286 RESID 39 (G): CA 46.675 46.675 45.494 1.181 RESID 39 (G): H 7.757 7.757 7.627 0.130 RESID 40 (V): N 122.785 122.785 120.896 1.889 RESID 40 (V): HA 4.120 4.120 4.193 -0.073 RESID 40 (V): C 173.844 173.844 174.155 -0.311 RESID 40 (V): CA 61.669 61.669 61.412 0.257 RESID 40 (V): CB 33.131 33.131 32.974 0.157 RESID 40 (V): H 8.053 8.053 7.814 0.239 RESID 41 (D): N 129.873 129.873 127.706 2.167 RESID 41 (D): HA 4.850 4.850 4.923 -0.073 RESID 41 (D): C 174.404 174.404 174.759 -0.355 RESID 41 (D): CA 52.471 52.471 54.054 -1.583 RESID 41 (D): CB 42.748 42.748 42.142 0.606 RESID 41 (D): H 8.613 8.613 8.449 0.164 RESID 42 (G): N 109.027 109.027 110.438 -1.411 RESID 42 (G): C 171.956 171.956 173.086 -1.130 RESID 42 (G): CA 45.188 45.188 44.944 0.244 RESID 42 (G): H 7.709 7.709 7.811 -0.102 RESID 43 (E): N 122.515 122.515 122.510 0.005 RESID 43 (E): HA 4.651 4.651 4.568 0.083 RESID 43 (E): C 176.951 176.951 176.282 0.669 RESID 43 (E): CA 55.444 55.444 55.059 0.385 RESID 43 (E): CB 31.302 31.302 30.587 0.716 RESID 43 (E): H 8.128 8.128 8.255 -0.127 RESID 44 (W): N 130.281 130.281 128.154 2.127 RESID 44 (W): HA 5.315 5.315 5.321 -0.006 RESID 44 (W): C 176.970 176.970 177.095 -0.125 RESID 44 (W): CA 57.712 57.712 56.940 0.772 RESID 44 (W): CB 30.175 30.175 30.363 -0.188 RESID 44 (W): H 9.332 9.332 8.867 0.465 RESID 45 (T): N 116.562 116.562 114.734 1.828 RESID 45 (T): HA 4.778 4.778 4.819 -0.041 RESID 45 (T): C 172.631 172.631 172.631 0.000 RESID 45 (T): CA 60.375 60.375 60.302 0.073 RESID 45 (T): CB 72.084 72.084 71.548 0.536 RESID 45 (T): H 9.248 9.248 9.191 0.057 RESID 46 (Y): N 122.368 122.368 120.176 2.192 RESID 46 (Y): HA 4.957 4.957 5.058 -0.101 RESID 46 (Y): C 173.219 173.219 173.881 -0.662 RESID 46 (Y): CA 56.658 56.658 57.218 -0.560 RESID 46 (Y): CB 41.372 41.372 41.961 -0.589 RESID 46 (Y): H 8.547 8.547 8.384 0.163 RESID 47 (D): N 130.300 130.300 127.175 3.125 RESID 47 (D): HA 4.555 4.555 4.644 -0.089 RESID 47 (D): C 174.472 174.472 174.918 -0.446 RESID 47 (D): CA 51.645 51.645 53.644 -1.999 RESID 47 (D): CB 42.778 42.778 42.586 0.192 RESID 47 (D): H 7.651 7.651 8.089 -0.438 RESID 48 (D): N 126.643 126.643 124.240 2.403 RESID 48 (D): HA 4.007 4.007 4.022 -0.015 RESID 48 (D): C 177.982 177.982 177.688 0.294 RESID 48 (D): CA 56.098 56.098 56.712 -0.614 RESID 48 (D): CB 41.645 41.645 40.943 0.702 RESID 48 (D): H 8.464 8.464 8.447 0.017 RESID 49 (A): N 121.761 121.761 120.769 0.992 RESID 49 (A): HA 4.046 4.046 4.145 -0.099 RESID 49 (A): C 179.657 179.657 178.438 1.219 RESID 49 (A): CA 54.844 54.844 54.302 0.542 RESID 49 (A): CB 18.262 18.262 18.804 -0.542 RESID 49 (A): H 8.245 8.245 8.012 0.233 RESID 50 (T): N 104.981 104.981 109.970 -4.989 RESID 50 (T): HA 4.339 4.339 4.431 -0.092 RESID 50 (T): C 175.052 175.052 173.415 1.637 RESID 50 (T): CA 60.154 60.154 61.435 -1.281 RESID 50 (T): CB 69.939 69.939 69.236 0.703 RESID 50 (T): H 6.938 6.938 7.244 -0.306 RESID 51 (K): N 125.564 125.564 121.447 4.117 RESID 51 (K): HA 4.074 4.074 3.838 0.236 RESID 51 (K): C 174.849 174.849 174.978 -0.129 RESID 51 (K): CA 57.218 57.218 57.553 -0.335 RESID 51 (K): CB 30.143 30.143 30.037 0.106 RESID 51 (K): H 7.793 7.793 7.507 0.286 RESID 52 (T): N 112.674 112.674 113.646 -0.972 RESID 52 (T): HA 5.451 5.451 5.489 -0.038 RESID 52 (T): C 174.765 174.765 173.235 1.530 RESID 52 (T): CA 61.995 61.995 61.548 0.447 RESID 52 (T): CB 71.689 71.689 71.786 -0.097 RESID 52 (T): H 7.301 7.301 7.686 -0.385 RESID 53 (F): N 132.958 132.958 123.318 9.640 RESID 53 (F): HA 5.660 5.660 5.421 0.239 RESID 53 (F): C 174.538 174.538 175.047 -0.509 RESID 53 (F): CA 56.978 56.978 56.737 0.241 RESID 53 (F): CB 42.526 42.526 43.378 -0.852 RESID 53 (F): H 10.394 10.394 9.468 0.926 RESID 54 (T): N 118.915 118.915 118.926 -0.011 RESID 54 (T): HA 5.153 5.153 5.117 0.036 RESID 54 (T): C 172.581 172.581 172.515 0.066 RESID 54 (T): CA 61.341 61.341 61.418 -0.077 RESID 54 (T): CB 70.776 70.776 71.742 -0.966 RESID 54 (T): H 9.060 9.060 8.589 0.471 RESID 55 (V): N 125.336 125.336 127.071 -1.735 RESID 55 (V): HA 4.429 4.429 4.244 0.185 RESID 55 (V): C 173.179 173.179 173.691 -0.512 RESID 55 (V): CA 57.851 57.851 58.863 -1.012 RESID 55 (V): CB 32.224 32.224 33.621 -1.397 RESID 55 (V): H 8.151 8.151 8.713 -0.562 RESID 56 (T): N 125.620 125.620 126.017 -0.397 RESID 56 (T): HA 4.625 4.625 4.819 -0.194 RESID 56 (T): C 173.906 173.906 174.376 -0.470 RESID 56 (T): CA 61.253 61.253 61.295 -0.042 RESID 56 (T): CB 70.692 70.692 67.942 2.750 RESID 56 (T): H 8.330 8.330 8.823 -0.493 N HA C CA CB H RESID 3 (T): 1.475 0.173 0.261 -0.891 0.060 -0.042 RESID 4 (Y): 1.177 0.016 -0.518 -0.740 -0.143 -0.142 RESID 5 (K): 2.007 0.016 -1.389 0.575 -0.834 -0.096 RESID 6 (L): 2.205 -0.213 0.161 -0.738 -2.911 -0.123 RESID 7 (I): 1.879 -0.116 0.208 -0.121 -1.382 0.015 RESID 8 (L): -1.991 0.071 -0.848 -0.186 0.451 -0.412 RESID 9 (N): 3.542 0.302 1.379 -0.914 -0.625 0.236 RESID 10 (G): 3.986 ----- 0.080 0.639 ----- 0.264 RESID 11 (K): 0.423 -0.181 1.023 0.195 -0.235 1.033 RESID 12 (T): -1.153 0.017 -0.836 -0.871 -0.646 1.080 RESID 13 (L): 4.998 -0.166 -0.940 0.038 -1.953 -0.683 RESID 14 (K): 3.340 0.048 0.754 -1.628 -0.953 -0.228 RESID 15 (G): 2.090 ----- -0.586 -0.756 ----- 0.242 RESID 16 (E): 0.967 -0.007 0.337 -0.393 -0.102 -0.033 RESID 17 (T): 2.883 0.000 -0.273 -0.522 -1.222 0.111 RESID 18 (T): -2.880 0.238 0.433 -1.201 1.226 -0.300 RESID 19 (T): -1.136 -0.012 -1.523 0.615 -1.188 -0.238 RESID 20 (E): 0.482 0.403 0.706 -1.419 0.078 -0.779 RESID 21 (A): -1.103 0.131 1.228 0.616 1.914 0.542 RESID 22 (V): -2.064 0.259 -0.462 -1.410 -0.197 -0.213 RESID 23 (D): 3.141 -0.279 -1.593 -0.443 0.104 -0.393 RESID 24 (A): 1.640 -0.505 0.394 -0.392 -1.055 -0.420 RESID 25 (A): -0.099 -0.097 1.372 -0.359 -0.404 0.092 RESID 26 (T): 2.677 -0.087 -0.207 -0.099 -0.704 -0.438 RESID 27 (A): 2.431 -0.328 -1.414 -0.262 0.050 -0.785 RESID 28 (E): 0.572 -0.720 -1.590 0.406 -0.223 0.577 RESID 29 (K): -1.138 -0.172 0.927 0.234 -0.214 -0.849 RESID 30 (V): 2.478 -0.011 1.458 -0.778 0.487 -0.738 RESID 31 (F): 4.580 0.511 0.021 -4.274 -0.070 0.512 RESID 32 (K): 5.383 0.480 0.372 -0.775 -0.287 1.128 RESID 33 (Q): 2.535 -0.073 -1.479 -0.352 -0.344 -0.504 RESID 34 (Y): 2.096 0.073 1.370 -0.057 -0.110 -0.110 RESID 35 (A): 3.444 -0.272 -0.020 0.574 -0.909 0.257 RESID 36 (N): 1.923 -0.079 1.328 0.791 0.112 -0.455 RESID 37 (D): 2.681 -0.111 -0.506 0.077 -0.919 0.414 RESID 38 (N): 2.083 -0.155 -1.239 0.382 0.759 -0.235 RESID 39 (G): 2.707 ----- 0.286 1.181 ----- 0.130 RESID 40 (V): 1.889 -0.073 -0.311 0.257 0.157 0.239 RESID 41 (D): 2.167 -0.073 -0.355 -1.583 0.606 0.164 RESID 42 (G): -1.411 ----- -1.130 0.244 ----- -0.102 RESID 43 (E): 0.005 0.083 0.669 0.385 0.716 -0.127 RESID 44 (W): 2.127 -0.006 -0.125 0.772 -0.188 0.465 RESID 45 (T): 1.828 -0.041 0.000 0.073 0.536 0.057 RESID 46 (Y): 2.192 -0.101 -0.662 -0.560 -0.589 0.163 RESID 47 (D): 3.125 -0.089 -0.446 -1.999 0.192 -0.438 RESID 48 (D): 2.403 -0.015 0.294 -0.614 0.702 0.017 RESID 49 (A): 0.992 -0.099 1.219 0.542 -0.542 0.233 RESID 50 (T): -4.989 -0.092 1.637 -1.281 0.703 -0.306 RESID 51 (K): 4.117 0.236 -0.129 -0.335 0.106 0.286 RESID 52 (T): -0.972 -0.038 1.530 0.447 -0.097 -0.385 RESID 53 (F): 9.640 0.239 -0.509 0.241 -0.852 0.926 RESID 54 (T): -0.011 0.036 0.066 -0.077 -0.966 0.471 RESID 55 (V): -1.735 0.185 -0.512 -1.012 -1.397 -0.562 RESID 56 (T): -0.397 -0.194 -0.470 -0.042 2.750 -0.493 DATA CS_STAT_INFO N RMS: 2.891 ppm Count: 55 Average Difference: -1.589 +/- 2.438 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 59 Average Difference: 0.023 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 0.888 ppm Count: 55 Average Difference: 0.010 +/- 0.896 ppm DATA CS_STAT_INFO CA RMS: 0.939 ppm Count: 55 Average Difference: 0.327 +/- 0.888 ppm DATA CS_STAT_INFO CB RMS: 0.935 ppm Count: 50 Average Difference: 0.211 +/- 0.920 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 55 Average Difference: 0.008 +/- 0.474 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.784 113.784 108.741 5.043 RESID 2 (G): C 171.605 171.605 172.180 -0.575 RESID 2 (G): CA 44.309 44.309 44.577 -0.268 RESID 2 (G): H 8.503 8.503 8.379 0.124 RESID 3 (T): N 118.175 118.175 116.396 1.779 RESID 3 (T): HA 4.847 4.847 4.643 0.204 RESID 3 (T): C 174.049 174.049 174.047 0.002 RESID 3 (T): CA 62.606 62.606 62.899 -0.293 RESID 3 (T): CB 69.335 69.335 69.406 -0.071 RESID 3 (T): H 8.120 8.120 8.206 -0.086 RESID 4 (Y): N 128.383 128.383 123.395 4.988 RESID 4 (Y): HA 5.286 5.286 5.296 -0.010 RESID 4 (Y): C 174.343 174.343 174.720 -0.377 RESID 4 (Y): CA 56.604 56.604 56.803 -0.199 RESID 4 (Y): CB 42.726 42.726 43.127 -0.401 RESID 4 (Y): H 9.322 9.322 9.236 0.086 RESID 5 (K): N 124.578 124.578 121.210 3.368 RESID 5 (K): HA 5.170 5.170 5.375 -0.205 RESID 5 (K): C 172.719 172.719 174.104 -1.385 RESID 5 (K): CA 54.879 54.879 54.684 0.195 RESID 5 (K): CB 35.767 35.767 37.238 -1.471 RESID 5 (K): H 9.119 9.119 9.147 -0.028 RESID 6 (L): N 128.438 128.438 125.731 2.707 RESID 6 (L): HA 4.861 4.861 5.169 -0.308 RESID 6 (L): C 174.539 174.539 174.421 0.118 RESID 6 (L): CA 52.515 52.515 52.995 -0.480 RESID 6 (L): CB 42.445 42.445 45.606 -3.161 RESID 6 (L): H 8.571 8.571 8.830 -0.259 RESID 7 (I): N 128.107 128.107 125.797 2.310 RESID 7 (I): HA 4.248 4.248 4.494 -0.246 RESID 7 (I): C 174.648 174.648 174.360 0.288 RESID 7 (I): CA 60.133 60.133 60.237 -0.104 RESID 7 (I): CB 37.871 37.871 39.384 -1.513 RESID 7 (I): H 9.061 9.061 8.708 0.353 RESID 8 (L): N 127.513 127.513 129.480 -1.967 RESID 8 (L): HA 4.405 4.405 4.287 0.118 RESID 8 (L): C 174.761 174.761 175.609 -0.848 RESID 8 (L): CA 54.269 54.269 54.618 -0.349 RESID 8 (L): CB 41.895 41.895 41.370 0.525 RESID 8 (L): H 8.677 8.677 8.926 -0.249 RESID 9 (N): N 128.294 128.294 124.521 3.773 RESID 9 (N): HA 5.232 5.232 4.965 0.267 RESID 9 (N): C 175.764 175.764 174.458 1.306 RESID 9 (N): CA 50.764 50.764 51.745 -0.981 RESID 9 (N): CB 37.628 37.628 38.383 -0.755 RESID 9 (N): H 8.882 8.882 8.630 0.252 RESID 10 (G): N 111.495 111.495 108.271 3.224 RESID 10 (G): C 173.460 173.460 173.993 -0.533 RESID 10 (G): CA 44.610 44.610 43.620 0.990 RESID 10 (G): H 7.891 7.891 7.706 0.185 RESID 11 (K): N 122.984 122.984 120.804 2.180 RESID 11 (K): HA 4.013 4.013 4.132 -0.119 RESID 11 (K): C 178.927 178.927 177.755 1.172 RESID 11 (K): CA 58.952 58.952 58.510 0.443 RESID 11 (K): CB 32.461 32.461 32.256 0.205 RESID 11 (K): H 9.480 9.480 8.821 0.659 RESID 12 (T): N 110.265 110.265 106.850 3.415 RESID 12 (T): HA 4.339 4.339 4.414 -0.075 RESID 12 (T): C 173.729 173.729 174.507 -0.778 RESID 12 (T): CA 61.658 61.658 61.441 0.217 RESID 12 (T): CB 69.583 69.583 70.822 -1.239 RESID 12 (T): H 8.793 8.793 7.823 0.970 RESID 13 (L): N 127.370 127.370 122.408 4.962 RESID 13 (L): HA 4.410 4.410 4.641 -0.231 RESID 13 (L): C 173.266 173.266 174.305 -1.039 RESID 13 (L): CA 54.964 54.964 54.922 0.042 RESID 13 (L): CB 43.175 43.175 44.539 -1.364 RESID 13 (L): H 7.334 7.334 7.825 -0.491 RESID 14 (K): N 125.672 125.672 122.905 2.767 RESID 14 (K): HA 5.119 5.119 5.013 0.106 RESID 14 (K): C 176.389 176.389 175.540 0.849 RESID 14 (K): CA 53.488 53.488 55.071 -1.583 RESID 14 (K): CB 34.608 34.608 35.784 -1.176 RESID 14 (K): H 8.099 8.099 8.282 -0.183 RESID 15 (G): N 111.175 111.175 108.657 2.518 RESID 15 (G): C 171.249 171.249 171.814 -0.565 RESID 15 (G): CA 44.939 44.939 45.818 -0.879 RESID 15 (G): H 8.389 8.389 8.243 0.146 RESID 16 (E): N 120.505 120.505 119.977 0.528 RESID 16 (E): HA 5.555 5.555 5.298 0.257 RESID 16 (E): C 175.207 175.207 175.474 -0.267 RESID 16 (E): CA 54.559 54.559 55.819 -1.260 RESID 16 (E): CB 33.709 33.709 33.760 -0.051 RESID 16 (E): H 8.386 8.386 8.513 -0.127 RESID 17 (T): N 117.606 117.606 118.487 -0.881 RESID 17 (T): HA 4.676 4.676 4.887 -0.211 RESID 17 (T): C 171.917 171.917 172.402 -0.485 RESID 17 (T): CA 60.430 60.430 59.876 0.554 RESID 17 (T): CB 69.220 69.220 69.910 -0.690 RESID 17 (T): H 8.668 8.668 8.725 -0.057 RESID 18 (T): N 113.479 113.479 116.554 -3.075 RESID 18 (T): HA 5.815 5.815 5.513 0.302 RESID 18 (T): C 174.014 174.014 173.327 0.687 RESID 18 (T): CA 59.603 59.603 61.249 -1.646 RESID 18 (T): CB 73.088 73.088 71.495 1.593 RESID 18 (T): H 7.996 7.996 8.392 -0.396 RESID 19 (T): N 116.681 116.681 117.378 -0.697 RESID 19 (T): HA 4.649 4.649 4.640 0.009 RESID 19 (T): C 171.167 171.167 172.600 -1.433 RESID 19 (T): CA 62.188 62.188 60.890 1.298 RESID 19 (T): CB 69.872 69.872 70.269 -0.397 RESID 19 (T): H 9.066 9.066 8.888 0.178 RESID 20 (E): N 126.457 126.457 125.331 1.126 RESID 20 (E): HA 5.554 5.554 4.818 0.736 RESID 20 (E): C 176.357 176.357 175.312 1.045 RESID 20 (E): CA 54.542 54.542 56.388 -1.846 RESID 20 (E): CB 30.996 30.996 30.683 0.313 RESID 20 (E): H 7.960 7.960 8.588 -0.628 RESID 21 (A): N 126.807 126.807 128.569 -1.762 RESID 21 (A): HA 4.836 4.836 4.740 0.096 RESID 21 (A): C 177.348 177.348 177.363 -0.015 RESID 21 (A): CA 51.360 51.360 50.382 0.978 RESID 21 (A): CB 23.609 23.609 21.859 1.750 RESID 21 (A): H 9.244 9.244 9.131 0.113 RESID 22 (V): N 117.285 117.285 117.228 0.057 RESID 22 (V): HA 4.191 4.191 3.941 0.250 RESID 22 (V): C 174.710 174.710 174.900 -0.190 RESID 22 (V): CA 63.252 63.252 64.815 -1.563 RESID 22 (V): CB 32.019 32.019 31.194 0.825 RESID 22 (V): H 8.552 8.552 8.666 -0.114 RESID 23 (D): N 116.261 116.261 113.205 3.056 RESID 23 (D): HA 4.595 4.595 4.780 -0.185 RESID 23 (D): C 174.498 174.498 175.664 -1.166 RESID 23 (D): CA 52.285 52.285 52.969 -0.684 RESID 23 (D): CB 41.722 41.722 42.314 -0.592 RESID 23 (D): H 7.240 7.240 7.574 -0.334 RESID 24 (A): N 122.884 122.884 122.083 0.801 RESID 24 (A): HA 3.375 3.375 3.880 -0.505 RESID 24 (A): C 179.088 179.088 178.843 0.245 RESID 24 (A): CA 54.461 54.461 55.015 -0.554 RESID 24 (A): CB 17.338 17.338 18.474 -1.136 RESID 24 (A): H 8.343 8.343 8.818 -0.475 RESID 25 (A): N 122.133 122.133 122.408 -0.275 RESID 25 (A): HA 3.913 3.913 3.982 -0.069 RESID 25 (A): C 180.786 180.786 179.374 1.412 RESID 25 (A): CA 54.583 54.583 54.704 -0.121 RESID 25 (A): CB 17.785 17.785 18.118 -0.333 RESID 25 (A): H 8.016 8.016 7.935 0.081 RESID 26 (T): N 118.229 118.229 115.701 2.528 RESID 26 (T): HA 3.646 3.646 3.885 -0.239 RESID 26 (T): C 176.033 176.033 176.167 -0.134 RESID 26 (T): CA 66.682 66.682 66.700 -0.018 RESID 26 (T): CB 67.741 67.741 68.374 -0.633 RESID 26 (T): H 8.287 8.287 8.755 -0.468 RESID 27 (A): N 125.565 125.565 123.907 1.658 RESID 27 (A): HA 3.037 3.037 3.565 -0.528 RESID 27 (A): C 177.035 177.035 178.660 -1.625 RESID 27 (A): CA 54.653 54.653 55.100 -0.447 RESID 27 (A): CB 17.244 17.244 17.312 -0.068 RESID 27 (A): H 7.025 7.025 7.991 -0.966 RESID 28 (E): N 118.532 118.532 118.236 0.296 RESID 28 (E): HA 2.574 2.574 3.266 -0.692 RESID 28 (E): C 177.249 177.249 178.648 -1.399 RESID 28 (E): CA 59.465 59.465 59.174 0.291 RESID 28 (E): CB 29.046 29.046 29.133 -0.087 RESID 28 (E): H 8.355 8.355 8.099 0.256 RESID 29 (K): N 118.398 118.398 119.498 -1.100 RESID 29 (K): HA 3.672 3.672 3.834 -0.162 RESID 29 (K): C 179.920 179.920 179.218 0.702 RESID 29 (K): CA 59.574 59.574 59.383 0.192 RESID 29 (K): CB 32.200 32.200 32.392 -0.192 RESID 29 (K): H 6.909 6.909 7.739 -0.830 RESID 30 (V): N 122.487 122.487 120.231 2.256 RESID 30 (V): HA 3.570 3.570 3.625 -0.055 RESID 30 (V): C 179.706 179.706 178.149 1.557 RESID 30 (V): CA 65.767 65.767 66.710 -0.943 RESID 30 (V): CB 31.583 31.583 31.396 0.187 RESID 30 (V): H 7.234 7.234 8.136 -0.902 RESID 31 (F): N 122.583 122.583 118.508 4.075 RESID 31 (F): HA 4.729 4.729 4.258 0.471 RESID 31 (F): C 178.275 178.275 178.177 0.098 RESID 31 (F): CA 56.017 56.017 60.335 -4.318 RESID 31 (F): CB 37.205 37.205 37.712 -0.507 RESID 31 (F): H 8.433 8.433 8.357 0.076 RESID 32 (K): N 124.870 124.870 119.735 5.135 RESID 32 (K): HA 4.120 4.120 3.727 0.393 RESID 32 (K): C 179.473 179.473 179.004 0.469 RESID 32 (K): CA 59.602 59.602 60.403 -0.801 RESID 32 (K): CB 31.416 31.416 31.758 -0.342 RESID 32 (K): H 9.111 9.111 8.400 0.711 RESID 33 (Q): N 121.397 121.397 119.172 2.225 RESID 33 (Q): HA 4.000 4.000 4.068 -0.068 RESID 33 (Q): C 177.006 177.006 178.648 -1.642 RESID 33 (Q): CA 58.446 58.446 58.632 -0.186 RESID 33 (Q): CB 28.050 28.050 28.214 -0.164 RESID 33 (Q): H 7.365 7.365 8.068 -0.703 RESID 34 (Y): N 122.884 122.884 121.040 1.844 RESID 34 (Y): HA 4.215 4.215 4.174 0.041 RESID 34 (Y): C 178.925 178.925 177.578 1.347 RESID 34 (Y): CA 61.675 61.675 61.535 0.140 RESID 34 (Y): CB 38.476 38.476 38.641 -0.165 RESID 34 (Y): H 8.214 8.214 8.441 -0.227 RESID 35 (A): N 124.451 124.451 120.685 3.766 RESID 35 (A): HA 3.764 3.764 3.897 -0.133 RESID 35 (A): C 179.253 179.253 179.567 -0.314 RESID 35 (A): CA 56.086 56.086 55.370 0.716 RESID 35 (A): CB 17.772 17.772 18.335 -0.563 RESID 35 (A): H 9.179 9.179 9.027 0.152 RESID 36 (N): N 119.417 119.417 116.532 2.885 RESID 36 (N): HA 4.398 4.398 4.459 -0.061 RESID 36 (N): C 179.283 179.283 177.235 2.048 RESID 36 (N): CA 56.772 56.772 55.908 0.864 RESID 36 (N): CB 38.714 38.714 38.622 0.092 RESID 36 (N): H 8.179 8.179 8.644 -0.465 RESID 37 (D): N 123.269 123.269 118.835 4.434 RESID 37 (D): HA 4.307 4.307 4.426 -0.119 RESID 37 (D): C 177.086 177.086 177.671 -0.585 RESID 37 (D): CA 56.751 56.751 56.340 0.411 RESID 37 (D): CB 39.832 39.832 40.849 -1.017 RESID 37 (D): H 8.909 8.909 8.014 0.895 RESID 38 (N): N 117.244 117.244 115.625 1.619 RESID 38 (N): HA 4.541 4.541 4.639 -0.098 RESID 38 (N): C 173.947 173.947 175.384 -1.437 RESID 38 (N): CA 53.606 53.606 53.267 0.339 RESID 38 (N): CB 39.856 39.856 39.227 0.629 RESID 38 (N): H 7.353 7.353 7.607 -0.254 RESID 39 (G): N 110.019 110.019 108.184 1.835 RESID 39 (G): C 174.061 174.061 173.866 0.195 RESID 39 (G): CA 46.675 46.675 45.388 1.287 RESID 39 (G): H 7.757 7.757 7.782 -0.025 RESID 40 (V): N 122.785 122.785 120.764 2.021 RESID 40 (V): HA 4.120 4.120 4.416 -0.296 RESID 40 (V): C 173.844 173.844 174.995 -1.151 RESID 40 (V): CA 61.669 61.669 61.265 0.404 RESID 40 (V): CB 33.131 33.131 32.191 0.940 RESID 40 (V): H 8.053 8.053 7.902 0.151 RESID 41 (D): N 129.873 129.873 127.812 2.061 RESID 41 (D): HA 4.850 4.850 4.902 -0.052 RESID 41 (D): C 174.404 174.404 174.677 -0.273 RESID 41 (D): CA 52.471 52.471 53.749 -1.278 RESID 41 (D): CB 42.748 42.748 42.680 0.068 RESID 41 (D): H 8.613 8.613 8.491 0.122 RESID 42 (G): N 109.027 109.027 110.704 -1.677 RESID 42 (G): C 171.956 171.956 172.917 -0.961 RESID 42 (G): CA 45.188 45.188 44.524 0.664 RESID 42 (G): H 7.709 7.709 7.869 -0.160 RESID 43 (E): N 122.515 122.515 121.936 0.579 RESID 43 (E): HA 4.651 4.651 4.543 0.108 RESID 43 (E): C 176.951 176.951 176.190 0.761 RESID 43 (E): CA 55.444 55.444 55.200 0.244 RESID 43 (E): CB 31.302 31.302 30.709 0.593 RESID 43 (E): H 8.128 8.128 8.260 -0.132 RESID 44 (W): N 130.281 130.281 128.664 1.617 RESID 44 (W): HA 5.315 5.315 5.352 -0.037 RESID 44 (W): C 176.970 176.970 177.096 -0.126 RESID 44 (W): CA 57.712 57.712 56.633 1.079 RESID 44 (W): CB 30.175 30.175 30.329 -0.154 RESID 44 (W): H 9.332 9.332 8.873 0.459 RESID 45 (T): N 116.562 116.562 115.559 1.003 RESID 45 (T): HA 4.778 4.778 4.857 -0.079 RESID 45 (T): C 172.631 172.631 172.797 -0.166 RESID 45 (T): CA 60.375 60.375 60.130 0.245 RESID 45 (T): CB 72.084 72.084 71.905 0.179 RESID 45 (T): H 9.248 9.248 9.247 0.001 RESID 46 (Y): N 122.368 122.368 120.244 2.124 RESID 46 (Y): HA 4.957 4.957 5.021 -0.064 RESID 46 (Y): C 173.219 173.219 174.100 -0.881 RESID 46 (Y): CA 56.658 56.658 57.556 -0.898 RESID 46 (Y): CB 41.372 41.372 41.999 -0.627 RESID 46 (Y): H 8.547 8.547 8.453 0.094 RESID 47 (D): N 130.300 130.300 128.757 1.543 RESID 47 (D): HA 4.555 4.555 4.700 -0.145 RESID 47 (D): C 174.472 174.472 175.247 -0.775 RESID 47 (D): CA 51.645 51.645 53.108 -1.462 RESID 47 (D): CB 42.778 42.778 41.030 1.748 RESID 47 (D): H 7.651 7.651 8.636 -0.985 RESID 48 (D): N 126.643 126.643 125.088 1.555 RESID 48 (D): HA 4.007 4.007 3.661 0.346 RESID 48 (D): C 177.982 177.982 177.830 0.152 RESID 48 (D): CA 56.098 56.098 57.315 -1.217 RESID 48 (D): CB 41.645 41.645 40.882 0.763 RESID 48 (D): H 8.464 8.464 8.408 0.056 RESID 49 (A): N 121.761 121.761 121.270 0.491 RESID 49 (A): HA 4.046 4.046 4.072 -0.026 RESID 49 (A): C 179.657 179.657 178.667 0.990 RESID 49 (A): CA 54.844 54.844 54.559 0.285 RESID 49 (A): CB 18.262 18.262 18.687 -0.425 RESID 49 (A): H 8.245 8.245 8.119 0.126 RESID 50 (T): N 104.981 104.981 110.219 -5.238 RESID 50 (T): HA 4.339 4.339 4.386 -0.047 RESID 50 (T): C 175.052 175.052 173.644 1.408 RESID 50 (T): CA 60.154 60.154 60.924 -0.770 RESID 50 (T): CB 69.939 69.939 69.001 0.938 RESID 50 (T): H 6.938 6.938 7.349 -0.411 RESID 51 (K): N 125.564 125.564 121.094 4.470 RESID 51 (K): HA 4.074 4.074 3.762 0.312 RESID 51 (K): C 174.849 174.849 174.802 0.047 RESID 51 (K): CA 57.218 57.218 57.601 -0.383 RESID 51 (K): CB 30.143 30.143 29.800 0.343 RESID 51 (K): H 7.793 7.793 7.823 -0.030 RESID 52 (T): N 112.674 112.674 113.879 -1.205 RESID 52 (T): HA 5.451 5.451 5.383 0.068 RESID 52 (T): C 174.765 174.765 173.217 1.548 RESID 52 (T): CA 61.995 61.995 61.222 0.773 RESID 52 (T): CB 71.689 71.689 71.986 -0.297 RESID 52 (T): H 7.301 7.301 7.685 -0.384 RESID 53 (F): N 132.958 132.958 124.099 8.859 RESID 53 (F): HA 5.660 5.660 5.387 0.273 RESID 53 (F): C 174.538 174.538 175.071 -0.533 RESID 53 (F): CA 56.978 56.978 56.498 0.480 RESID 53 (F): CB 42.526 42.526 43.168 -0.642 RESID 53 (F): H 10.394 10.394 9.351 1.043 RESID 54 (T): N 118.915 118.915 117.343 1.572 RESID 54 (T): HA 5.153 5.153 5.015 0.138 RESID 54 (T): C 172.581 172.581 172.632 -0.051 RESID 54 (T): CA 61.341 61.341 61.778 -0.437 RESID 54 (T): CB 70.776 70.776 72.073 -1.297 RESID 54 (T): H 9.060 9.060 8.545 0.515 RESID 55 (V): N 125.336 125.336 127.449 -2.113 RESID 55 (V): HA 4.429 4.429 4.464 -0.035 RESID 55 (V): C 173.179 173.179 173.746 -0.567 RESID 55 (V): CA 57.851 57.851 58.663 -0.812 RESID 55 (V): CB 32.224 32.224 32.828 -0.604 RESID 55 (V): H 8.151 8.151 8.826 -0.675 RESID 56 (T): N 125.620 125.620 125.950 -0.330 RESID 56 (T): HA 4.625 4.625 4.880 -0.255 RESID 56 (T): C 173.906 173.906 174.726 -0.820 RESID 56 (T): CA 61.253 61.253 61.225 0.028 RESID 56 (T): CB 70.692 70.692 67.952 2.740 RESID 56 (T): H 8.330 8.330 8.718 -0.388 N HA C CA CB H RESID 3 (T): 1.779 0.204 0.002 -0.293 -0.071 -0.086 RESID 4 (Y): 4.988 -0.010 -0.377 -0.199 -0.401 0.086 RESID 5 (K): 3.368 -0.205 -1.385 0.195 -1.471 -0.028 RESID 6 (L): 2.707 -0.308 0.118 -0.480 -3.161 -0.259 RESID 7 (I): 2.310 -0.246 0.288 -0.104 -1.513 0.353 RESID 8 (L): -1.967 0.118 -0.848 -0.349 0.525 -0.249 RESID 9 (N): 3.773 0.267 1.306 -0.981 -0.755 0.252 RESID 10 (G): 3.224 ----- -0.533 0.990 ----- 0.185 RESID 11 (K): 2.180 -0.119 1.172 0.443 0.205 0.659 RESID 12 (T): 3.415 -0.075 -0.778 0.217 -1.239 0.970 RESID 13 (L): 4.962 -0.231 -1.039 0.042 -1.364 -0.491 RESID 14 (K): 2.767 0.106 0.849 -1.583 -1.176 -0.183 RESID 15 (G): 2.518 ----- -0.565 -0.879 ----- 0.146 RESID 16 (E): 0.528 0.257 -0.267 -1.260 -0.051 -0.127 RESID 17 (T): -0.881 -0.211 -0.485 0.554 -0.690 -0.057 RESID 18 (T): -3.075 0.302 0.687 -1.646 1.593 -0.396 RESID 19 (T): -0.697 0.009 -1.433 1.298 -0.397 0.178 RESID 20 (E): 1.126 0.736 1.045 -1.846 0.313 -0.628 RESID 21 (A): -1.762 0.096 -0.015 0.978 1.750 0.113 RESID 22 (V): 0.057 0.250 -0.190 -1.563 0.825 -0.114 RESID 23 (D): 3.056 -0.185 -1.166 -0.684 -0.592 -0.334 RESID 24 (A): 0.801 -0.505 0.245 -0.554 -1.136 -0.475 RESID 25 (A): -0.275 -0.069 1.412 -0.121 -0.333 0.081 RESID 26 (T): 2.528 -0.239 -0.134 -0.018 -0.633 -0.468 RESID 27 (A): 1.658 -0.528 -1.625 -0.447 -0.068 -0.966 RESID 28 (E): 0.296 -0.692 -1.399 0.291 -0.087 0.256 RESID 29 (K): -1.100 -0.162 0.702 0.192 -0.192 -0.830 RESID 30 (V): 2.256 -0.055 1.557 -0.943 0.187 -0.902 RESID 31 (F): 4.075 0.471 0.098 -4.318 -0.507 0.076 RESID 32 (K): 5.135 0.393 0.469 -0.801 -0.342 0.711 RESID 33 (Q): 2.225 -0.068 -1.642 -0.186 -0.164 -0.703 RESID 34 (Y): 1.844 0.041 1.347 0.140 -0.165 -0.227 RESID 35 (A): 3.766 -0.133 -0.314 0.716 -0.563 0.152 RESID 36 (N): 2.885 -0.061 2.048 0.864 0.092 -0.465 RESID 37 (D): 4.434 -0.119 -0.585 0.411 -1.017 0.895 RESID 38 (N): 1.619 -0.098 -1.437 0.339 0.629 -0.254 RESID 39 (G): 1.835 ----- 0.195 1.287 ----- -0.025 RESID 40 (V): 2.021 -0.296 -1.151 0.404 0.940 0.151 RESID 41 (D): 2.061 -0.052 -0.273 -1.278 0.068 0.122 RESID 42 (G): -1.677 ----- -0.961 0.664 ----- -0.160 RESID 43 (E): 0.579 0.108 0.761 0.244 0.593 -0.132 RESID 44 (W): 1.617 -0.037 -0.126 1.079 -0.154 0.459 RESID 45 (T): 1.003 -0.079 -0.166 0.245 0.179 0.001 RESID 46 (Y): 2.124 -0.064 -0.881 -0.898 -0.627 0.094 RESID 47 (D): 1.543 -0.145 -0.775 -1.462 1.748 -0.985 RESID 48 (D): 1.555 0.346 0.152 -1.217 0.763 0.056 RESID 49 (A): 0.491 -0.026 0.990 0.285 -0.425 0.126 RESID 50 (T): -5.238 -0.047 1.408 -0.770 0.938 -0.411 RESID 51 (K): 4.470 0.312 0.047 -0.383 0.343 -0.030 RESID 52 (T): -1.205 0.068 1.548 0.773 -0.297 -0.384 RESID 53 (F): 8.859 0.273 -0.533 0.480 -0.642 1.043 RESID 54 (T): 1.572 0.138 -0.051 -0.437 -1.297 0.515 RESID 55 (V): -2.113 -0.035 -0.567 -0.812 -0.604 -0.675 RESID 56 (T): -0.330 -0.255 -0.820 0.028 2.740 -0.388 DATA CS_STAT_INFO N RMS: 2.894 ppm Count: 55 Average Difference: -1.650 +/- 2.399 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 59 Average Difference: 0.010 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 0.921 ppm Count: 55 Average Difference: 0.085 +/- 0.926 ppm DATA CS_STAT_INFO CA RMS: 0.992 ppm Count: 55 Average Difference: 0.248 +/- 0.970 ppm DATA CS_STAT_INFO CB RMS: 0.983 ppm Count: 50 Average Difference: 0.154 +/- 0.980 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 55 Average Difference: 0.066 +/- 0.456 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.784 113.784 107.986 5.798 RESID 2 (G): C 171.605 171.605 171.568 0.037 RESID 2 (G): CA 44.309 44.309 44.483 -0.174 RESID 2 (G): H 8.503 8.503 8.084 0.419 RESID 3 (T): N 118.175 118.175 116.431 1.744 RESID 3 (T): HA 4.847 4.847 4.631 0.216 RESID 3 (T): C 174.049 174.049 173.732 0.317 RESID 3 (T): CA 62.606 62.606 63.246 -0.640 RESID 3 (T): CB 69.335 69.335 69.363 -0.028 RESID 3 (T): H 8.120 8.120 8.166 -0.046 RESID 4 (Y): N 128.383 128.383 126.416 1.967 RESID 4 (Y): HA 5.286 5.286 5.341 -0.055 RESID 4 (Y): C 174.343 174.343 175.088 -0.745 RESID 4 (Y): CA 56.604 56.604 57.104 -0.500 RESID 4 (Y): CB 42.726 42.726 42.953 -0.227 RESID 4 (Y): H 9.322 9.322 9.327 -0.005 RESID 5 (K): N 124.578 124.578 121.640 2.938 RESID 5 (K): HA 5.170 5.170 5.394 -0.224 RESID 5 (K): C 172.719 172.719 174.162 -1.443 RESID 5 (K): CA 54.879 54.879 54.551 0.328 RESID 5 (K): CB 35.767 35.767 37.185 -1.418 RESID 5 (K): H 9.119 9.119 9.276 -0.157 RESID 6 (L): N 128.438 128.438 125.649 2.789 RESID 6 (L): HA 4.861 4.861 5.052 -0.191 RESID 6 (L): C 174.539 174.539 174.489 0.050 RESID 6 (L): CA 52.515 52.515 52.807 -0.292 RESID 6 (L): CB 42.445 42.445 45.257 -2.812 RESID 6 (L): H 8.571 8.571 8.785 -0.214 RESID 7 (I): N 128.107 128.107 124.938 3.169 RESID 7 (I): HA 4.248 4.248 4.512 -0.264 RESID 7 (I): C 174.648 174.648 174.353 0.295 RESID 7 (I): CA 60.133 60.133 60.162 -0.029 RESID 7 (I): CB 37.871 37.871 39.726 -1.855 RESID 7 (I): H 9.061 9.061 8.833 0.228 RESID 8 (L): N 127.513 127.513 129.184 -1.671 RESID 8 (L): HA 4.405 4.405 4.323 0.082 RESID 8 (L): C 174.761 174.761 175.610 -0.849 RESID 8 (L): CA 54.269 54.269 54.471 -0.202 RESID 8 (L): CB 41.895 41.895 41.531 0.364 RESID 8 (L): H 8.677 8.677 8.914 -0.237 RESID 9 (N): N 128.294 128.294 124.800 3.494 RESID 9 (N): HA 5.232 5.232 4.899 0.333 RESID 9 (N): C 175.764 175.764 174.411 1.353 RESID 9 (N): CA 50.764 50.764 51.859 -1.095 RESID 9 (N): CB 37.628 37.628 38.489 -0.861 RESID 9 (N): H 8.882 8.882 8.558 0.324 RESID 10 (G): N 111.495 111.495 107.133 4.362 RESID 10 (G): C 173.460 173.460 174.455 -0.995 RESID 10 (G): CA 44.610 44.610 43.907 0.703 RESID 10 (G): H 7.891 7.891 7.693 0.198 RESID 11 (K): N 122.984 122.984 123.352 -0.368 RESID 11 (K): HA 4.013 4.013 4.081 -0.068 RESID 11 (K): C 178.927 178.927 177.298 1.629 RESID 11 (K): CA 58.952 58.952 58.846 0.106 RESID 11 (K): CB 32.461 32.461 32.567 -0.106 RESID 11 (K): H 9.480 9.480 8.533 0.947 RESID 12 (T): N 110.265 110.265 108.774 1.491 RESID 12 (T): HA 4.339 4.339 4.413 -0.074 RESID 12 (T): C 173.729 173.729 174.611 -0.882 RESID 12 (T): CA 61.658 61.658 62.154 -0.496 RESID 12 (T): CB 69.583 69.583 71.294 -1.711 RESID 12 (T): H 8.793 8.793 7.623 1.170 RESID 13 (L): N 127.370 127.370 122.824 4.546 RESID 13 (L): HA 4.410 4.410 4.653 -0.243 RESID 13 (L): C 173.266 173.266 174.185 -0.919 RESID 13 (L): CA 54.964 54.964 55.073 -0.109 RESID 13 (L): CB 43.175 43.175 43.960 -0.785 RESID 13 (L): H 7.334 7.334 8.026 -0.692 RESID 14 (K): N 125.672 125.672 123.144 2.528 RESID 14 (K): HA 5.119 5.119 5.063 0.056 RESID 14 (K): C 176.389 176.389 175.738 0.651 RESID 14 (K): CA 53.488 53.488 54.943 -1.455 RESID 14 (K): CB 34.608 34.608 35.394 -0.786 RESID 14 (K): H 8.099 8.099 8.326 -0.227 RESID 15 (G): N 111.175 111.175 107.830 3.345 RESID 15 (G): C 171.249 171.249 171.957 -0.708 RESID 15 (G): CA 44.939 44.939 45.865 -0.927 RESID 15 (G): H 8.389 8.389 8.161 0.228 RESID 16 (E): N 120.505 120.505 119.081 1.424 RESID 16 (E): HA 5.555 5.555 5.385 0.170 RESID 16 (E): C 175.207 175.207 175.182 0.025 RESID 16 (E): CA 54.559 54.559 55.444 -0.885 RESID 16 (E): CB 33.709 33.709 34.213 -0.504 RESID 16 (E): H 8.386 8.386 8.563 -0.177 RESID 17 (T): N 117.606 117.606 115.799 1.807 RESID 17 (T): HA 4.676 4.676 4.633 0.043 RESID 17 (T): C 171.917 171.917 172.325 -0.408 RESID 17 (T): CA 60.430 60.430 61.048 -0.618 RESID 17 (T): CB 69.220 69.220 70.180 -0.960 RESID 17 (T): H 8.668 8.668 8.454 0.214 RESID 18 (T): N 113.479 113.479 116.140 -2.661 RESID 18 (T): HA 5.815 5.815 5.524 0.291 RESID 18 (T): C 174.014 174.014 173.453 0.561 RESID 18 (T): CA 59.603 59.603 60.383 -0.780 RESID 18 (T): CB 73.088 73.088 72.050 1.038 RESID 18 (T): H 7.996 7.996 8.325 -0.329 RESID 19 (T): N 116.681 116.681 116.897 -0.216 RESID 19 (T): HA 4.649 4.649 4.658 -0.009 RESID 19 (T): C 171.167 171.167 172.620 -1.453 RESID 19 (T): CA 62.188 62.188 60.829 1.359 RESID 19 (T): CB 69.872 69.872 71.181 -1.309 RESID 19 (T): H 9.066 9.066 9.174 -0.108 RESID 20 (E): N 126.457 126.457 126.096 0.361 RESID 20 (E): HA 5.554 5.554 5.013 0.541 RESID 20 (E): C 176.357 176.357 175.306 1.051 RESID 20 (E): CA 54.542 54.542 55.892 -1.350 RESID 20 (E): CB 30.996 30.996 30.682 0.314 RESID 20 (E): H 7.960 7.960 8.633 -0.673 RESID 21 (A): N 126.807 126.807 128.395 -1.588 RESID 21 (A): HA 4.836 4.836 4.814 0.022 RESID 21 (A): C 177.348 177.348 177.506 -0.158 RESID 21 (A): CA 51.360 51.360 50.504 0.856 RESID 21 (A): CB 23.609 23.609 22.080 1.529 RESID 21 (A): H 9.244 9.244 8.466 0.779 RESID 22 (V): N 117.285 117.285 115.868 1.417 RESID 22 (V): HA 4.191 4.191 3.992 0.199 RESID 22 (V): C 174.710 174.710 175.251 -0.541 RESID 22 (V): CA 63.252 63.252 64.460 -1.208 RESID 22 (V): CB 32.019 32.019 32.022 -0.003 RESID 22 (V): H 8.552 8.552 8.589 -0.037 RESID 23 (D): N 116.261 116.261 116.533 -0.272 RESID 23 (D): HA 4.595 4.595 4.886 -0.291 RESID 23 (D): C 174.498 174.498 175.559 -1.061 RESID 23 (D): CA 52.285 52.285 53.315 -1.030 RESID 23 (D): CB 41.722 41.722 43.206 -1.484 RESID 23 (D): H 7.240 7.240 7.633 -0.393 RESID 24 (A): N 122.884 122.884 122.772 0.112 RESID 24 (A): HA 3.375 3.375 3.757 -0.382 RESID 24 (A): C 179.088 179.088 178.339 0.749 RESID 24 (A): CA 54.461 54.461 55.322 -0.861 RESID 24 (A): CB 17.338 17.338 18.543 -1.205 RESID 24 (A): H 8.343 8.343 8.831 -0.488 RESID 25 (A): N 122.133 122.133 120.977 1.156 RESID 25 (A): HA 3.913 3.913 3.962 -0.049 RESID 25 (A): C 180.786 180.786 179.429 1.357 RESID 25 (A): CA 54.583 54.583 55.003 -0.420 RESID 25 (A): CB 17.785 17.785 17.911 -0.126 RESID 25 (A): H 8.016 8.016 8.404 -0.388 RESID 26 (T): N 118.229 118.229 115.944 2.285 RESID 26 (T): HA 3.646 3.646 3.840 -0.194 RESID 26 (T): C 176.033 176.033 176.117 -0.084 RESID 26 (T): CA 66.682 66.682 66.628 0.054 RESID 26 (T): CB 67.741 67.741 68.359 -0.618 RESID 26 (T): H 8.287 8.287 7.394 0.893 RESID 27 (A): N 125.565 125.565 123.530 2.035 RESID 27 (A): HA 3.037 3.037 3.440 -0.403 RESID 27 (A): C 177.035 177.035 178.567 -1.532 RESID 27 (A): CA 54.653 54.653 54.790 -0.137 RESID 27 (A): CB 17.244 17.244 17.133 0.111 RESID 27 (A): H 7.025 7.025 7.854 -0.829 RESID 28 (E): N 118.532 118.532 117.965 0.567 RESID 28 (E): HA 2.574 2.574 3.206 -0.632 RESID 28 (E): C 177.249 177.249 178.758 -1.509 RESID 28 (E): CA 59.465 59.465 59.305 0.160 RESID 28 (E): CB 29.046 29.046 29.276 -0.230 RESID 28 (E): H 8.355 8.355 8.084 0.271 RESID 29 (K): N 118.398 118.398 119.285 -0.887 RESID 29 (K): HA 3.672 3.672 3.845 -0.173 RESID 29 (K): C 179.920 179.920 179.027 0.893 RESID 29 (K): CA 59.574 59.574 59.281 0.293 RESID 29 (K): CB 32.200 32.200 32.343 -0.143 RESID 29 (K): H 6.909 6.909 7.290 -0.381 RESID 30 (V): N 122.487 122.487 120.303 2.184 RESID 30 (V): HA 3.570 3.570 3.582 -0.012 RESID 30 (V): C 179.706 179.706 178.246 1.460 RESID 30 (V): CA 65.767 65.767 66.872 -1.105 RESID 30 (V): CB 31.583 31.583 31.330 0.253 RESID 30 (V): H 7.234 7.234 7.952 -0.718 RESID 31 (F): N 122.583 122.583 118.067 4.516 RESID 31 (F): HA 4.729 4.729 4.265 0.464 RESID 31 (F): C 178.275 178.275 178.208 0.067 RESID 31 (F): CA 56.017 56.017 59.713 -3.696 RESID 31 (F): CB 37.205 37.205 37.570 -0.365 RESID 31 (F): H 8.433 8.433 8.273 0.160 RESID 32 (K): N 124.870 124.870 120.052 4.818 RESID 32 (K): HA 4.120 4.120 3.678 0.442 RESID 32 (K): C 179.473 179.473 179.150 0.323 RESID 32 (K): CA 59.602 59.602 60.302 -0.700 RESID 32 (K): CB 31.416 31.416 31.678 -0.262 RESID 32 (K): H 9.111 9.111 8.159 0.952 RESID 33 (Q): N 121.397 121.397 118.953 2.444 RESID 33 (Q): HA 4.000 4.000 4.069 -0.069 RESID 33 (Q): C 177.006 177.006 178.502 -1.496 RESID 33 (Q): CA 58.446 58.446 58.812 -0.366 RESID 33 (Q): CB 28.050 28.050 28.401 -0.351 RESID 33 (Q): H 7.365 7.365 8.308 -0.943 RESID 34 (Y): N 122.884 122.884 120.899 1.985 RESID 34 (Y): HA 4.215 4.215 4.143 0.072 RESID 34 (Y): C 178.925 178.925 177.414 1.511 RESID 34 (Y): CA 61.675 61.675 61.567 0.108 RESID 34 (Y): CB 38.476 38.476 38.574 -0.098 RESID 34 (Y): H 8.214 8.214 8.265 -0.051 RESID 35 (A): N 124.451 124.451 120.856 3.595 RESID 35 (A): HA 3.764 3.764 3.959 -0.195 RESID 35 (A): C 179.253 179.253 179.516 -0.263 RESID 35 (A): CA 56.086 56.086 55.252 0.834 RESID 35 (A): CB 17.772 17.772 18.330 -0.558 RESID 35 (A): H 9.179 9.179 8.958 0.221 RESID 36 (N): N 119.417 119.417 116.722 2.695 RESID 36 (N): HA 4.398 4.398 4.428 -0.030 RESID 36 (N): C 179.283 179.283 177.272 2.011 RESID 36 (N): CA 56.772 56.772 56.057 0.715 RESID 36 (N): CB 38.714 38.714 38.571 0.143 RESID 36 (N): H 8.179 8.179 8.744 -0.565 RESID 37 (D): N 123.269 123.269 119.437 3.832 RESID 37 (D): HA 4.307 4.307 4.417 -0.110 RESID 37 (D): C 177.086 177.086 177.902 -0.816 RESID 37 (D): CA 56.751 56.751 56.370 0.381 RESID 37 (D): CB 39.832 39.832 40.786 -0.954 RESID 37 (D): H 8.909 8.909 8.040 0.869 RESID 38 (N): N 117.244 117.244 115.237 2.007 RESID 38 (N): HA 4.541 4.541 4.647 -0.106 RESID 38 (N): C 173.947 173.947 175.451 -1.504 RESID 38 (N): CA 53.606 53.606 53.654 -0.048 RESID 38 (N): CB 39.856 39.856 38.974 0.882 RESID 38 (N): H 7.353 7.353 7.593 -0.240 RESID 39 (G): N 110.019 110.019 107.381 2.638 RESID 39 (G): C 174.061 174.061 173.838 0.223 RESID 39 (G): CA 46.675 46.675 45.345 1.330 RESID 39 (G): H 7.757 7.757 7.386 0.371 RESID 40 (V): N 122.785 122.785 120.611 2.174 RESID 40 (V): HA 4.120 4.120 4.218 -0.098 RESID 40 (V): C 173.844 173.844 174.129 -0.285 RESID 40 (V): CA 61.669 61.669 61.421 0.248 RESID 40 (V): CB 33.131 33.131 32.889 0.242 RESID 40 (V): H 8.053 8.053 7.933 0.120 RESID 41 (D): N 129.873 129.873 127.777 2.096 RESID 41 (D): HA 4.850 4.850 4.963 -0.113 RESID 41 (D): C 174.404 174.404 175.023 -0.619 RESID 41 (D): CA 52.471 52.471 53.745 -1.274 RESID 41 (D): CB 42.748 42.748 43.463 -0.715 RESID 41 (D): H 8.613 8.613 8.422 0.191 RESID 42 (G): N 109.027 109.027 110.674 -1.647 RESID 42 (G): C 171.956 171.956 173.232 -1.276 RESID 42 (G): CA 45.188 45.188 44.411 0.777 RESID 42 (G): H 7.709 7.709 7.850 -0.141 RESID 43 (E): N 122.515 122.515 122.223 0.292 RESID 43 (E): HA 4.651 4.651 4.524 0.127 RESID 43 (E): C 176.951 176.951 176.237 0.714 RESID 43 (E): CA 55.444 55.444 55.328 0.116 RESID 43 (E): CB 31.302 31.302 30.661 0.641 RESID 43 (E): H 8.128 8.128 8.177 -0.049 RESID 44 (W): N 130.281 130.281 127.783 2.498 RESID 44 (W): HA 5.315 5.315 5.336 -0.021 RESID 44 (W): C 176.970 176.970 177.116 -0.146 RESID 44 (W): CA 57.712 57.712 56.688 1.024 RESID 44 (W): CB 30.175 30.175 30.312 -0.137 RESID 44 (W): H 9.332 9.332 8.895 0.437 RESID 45 (T): N 116.562 116.562 114.153 2.409 RESID 45 (T): HA 4.778 4.778 4.756 0.022 RESID 45 (T): C 172.631 172.631 172.797 -0.166 RESID 45 (T): CA 60.375 60.375 60.268 0.107 RESID 45 (T): CB 72.084 72.084 71.518 0.566 RESID 45 (T): H 9.248 9.248 9.176 0.072 RESID 46 (Y): N 122.368 122.368 120.262 2.106 RESID 46 (Y): HA 4.957 4.957 5.062 -0.105 RESID 46 (Y): C 173.219 173.219 173.844 -0.625 RESID 46 (Y): CA 56.658 56.658 57.297 -0.639 RESID 46 (Y): CB 41.372 41.372 41.950 -0.578 RESID 46 (Y): H 8.547 8.547 8.402 0.145 RESID 47 (D): N 130.300 130.300 127.060 3.240 RESID 47 (D): HA 4.555 4.555 4.655 -0.100 RESID 47 (D): C 174.472 174.472 175.066 -0.594 RESID 47 (D): CA 51.645 51.645 53.791 -2.146 RESID 47 (D): CB 42.778 42.778 42.614 0.164 RESID 47 (D): H 7.651 7.651 8.228 -0.577 RESID 48 (D): N 126.643 126.643 124.572 2.071 RESID 48 (D): HA 4.007 4.007 3.911 0.096 RESID 48 (D): C 177.982 177.982 177.827 0.155 RESID 48 (D): CA 56.098 56.098 57.032 -0.934 RESID 48 (D): CB 41.645 41.645 40.881 0.764 RESID 48 (D): H 8.464 8.464 8.374 0.090 RESID 49 (A): N 121.761 121.761 121.218 0.543 RESID 49 (A): HA 4.046 4.046 4.069 -0.023 RESID 49 (A): C 179.657 179.657 178.488 1.169 RESID 49 (A): CA 54.844 54.844 54.384 0.460 RESID 49 (A): CB 18.262 18.262 18.751 -0.489 RESID 49 (A): H 8.245 8.245 8.008 0.237 RESID 50 (T): N 104.981 104.981 109.538 -4.557 RESID 50 (T): HA 4.339 4.339 4.420 -0.081 RESID 50 (T): C 175.052 175.052 173.706 1.346 RESID 50 (T): CA 60.154 60.154 61.416 -1.262 RESID 50 (T): CB 69.939 69.939 69.112 0.827 RESID 50 (T): H 6.938 6.938 7.517 -0.579 RESID 51 (K): N 125.564 125.564 121.556 4.008 RESID 51 (K): HA 4.074 4.074 3.781 0.293 RESID 51 (K): C 174.849 174.849 174.938 -0.089 RESID 51 (K): CA 57.218 57.218 57.501 -0.283 RESID 51 (K): CB 30.143 30.143 30.053 0.090 RESID 51 (K): H 7.793 7.793 7.858 -0.065 RESID 52 (T): N 112.674 112.674 113.864 -1.190 RESID 52 (T): HA 5.451 5.451 5.572 -0.121 RESID 52 (T): C 174.765 174.765 173.355 1.410 RESID 52 (T): CA 61.995 61.995 61.364 0.631 RESID 52 (T): CB 71.689 71.689 71.821 -0.132 RESID 52 (T): H 7.301 7.301 7.698 -0.397 RESID 53 (F): N 132.958 132.958 123.046 9.912 RESID 53 (F): HA 5.660 5.660 5.490 0.170 RESID 53 (F): C 174.538 174.538 174.945 -0.407 RESID 53 (F): CA 56.978 56.978 56.745 0.233 RESID 53 (F): CB 42.526 42.526 43.711 -1.185 RESID 53 (F): H 10.394 10.394 9.501 0.893 RESID 54 (T): N 118.915 118.915 118.285 0.630 RESID 54 (T): HA 5.153 5.153 5.061 0.092 RESID 54 (T): C 172.581 172.581 172.659 -0.078 RESID 54 (T): CA 61.341 61.341 61.621 -0.280 RESID 54 (T): CB 70.776 70.776 71.795 -1.019 RESID 54 (T): H 9.060 9.060 8.660 0.400 RESID 55 (V): N 125.336 125.336 126.450 -1.114 RESID 55 (V): HA 4.429 4.429 4.440 -0.011 RESID 55 (V): C 173.179 173.179 173.626 -0.447 RESID 55 (V): CA 57.851 57.851 58.867 -1.016 RESID 55 (V): CB 32.224 32.224 33.100 -0.876 RESID 55 (V): H 8.151 8.151 8.763 -0.612 RESID 56 (T): N 125.620 125.620 125.297 0.323 RESID 56 (T): HA 4.625 4.625 4.849 -0.224 RESID 56 (T): C 173.906 173.906 174.224 -0.318 RESID 56 (T): CA 61.253 61.253 61.353 -0.100 RESID 56 (T): CB 70.692 70.692 68.235 2.457 RESID 56 (T): H 8.330 8.330 8.766 -0.436 N HA C CA CB H RESID 3 (T): 1.744 0.216 0.317 -0.640 -0.028 -0.046 RESID 4 (Y): 1.967 -0.055 -0.745 -0.500 -0.227 -0.005 RESID 5 (K): 2.938 -0.224 -1.443 0.328 -1.418 -0.157 RESID 6 (L): 2.789 -0.191 0.050 -0.292 -2.812 -0.214 RESID 7 (I): 3.169 -0.264 0.295 -0.029 -1.855 0.228 RESID 8 (L): -1.671 0.082 -0.849 -0.202 0.364 -0.237 RESID 9 (N): 3.494 0.333 1.353 -1.095 -0.861 0.324 RESID 10 (G): 4.362 ----- -0.995 0.703 ----- 0.198 RESID 11 (K): -0.368 -0.068 1.629 0.106 -0.106 0.947 RESID 12 (T): 1.491 -0.074 -0.882 -0.496 -1.711 1.170 RESID 13 (L): 4.546 -0.243 -0.919 -0.109 -0.785 -0.692 RESID 14 (K): 2.528 0.056 0.651 -1.455 -0.786 -0.227 RESID 15 (G): 3.345 ----- -0.708 -0.927 ----- 0.228 RESID 16 (E): 1.424 0.170 0.025 -0.885 -0.504 -0.177 RESID 17 (T): 1.807 0.043 -0.408 -0.618 -0.960 0.214 RESID 18 (T): -2.661 0.291 0.561 -0.780 1.038 -0.329 RESID 19 (T): -0.216 -0.009 -1.453 1.359 -1.309 -0.108 RESID 20 (E): 0.361 0.541 1.051 -1.350 0.314 -0.673 RESID 21 (A): -1.588 0.022 -0.158 0.856 1.529 0.779 RESID 22 (V): 1.417 0.199 -0.541 -1.208 -0.003 -0.037 RESID 23 (D): -0.272 -0.291 -1.061 -1.030 -1.484 -0.393 RESID 24 (A): 0.112 -0.382 0.749 -0.861 -1.205 -0.488 RESID 25 (A): 1.156 -0.049 1.357 -0.420 -0.126 -0.388 RESID 26 (T): 2.285 -0.194 -0.084 0.054 -0.618 0.893 RESID 27 (A): 2.035 -0.403 -1.532 -0.137 0.111 -0.829 RESID 28 (E): 0.567 -0.632 -1.509 0.160 -0.230 0.271 RESID 29 (K): -0.887 -0.173 0.893 0.293 -0.143 -0.381 RESID 30 (V): 2.184 -0.012 1.460 -1.105 0.253 -0.718 RESID 31 (F): 4.516 0.464 0.067 -3.696 -0.365 0.160 RESID 32 (K): 4.818 0.442 0.323 -0.700 -0.262 0.952 RESID 33 (Q): 2.444 -0.069 -1.496 -0.366 -0.351 -0.943 RESID 34 (Y): 1.985 0.072 1.511 0.108 -0.098 -0.051 RESID 35 (A): 3.595 -0.195 -0.263 0.834 -0.558 0.221 RESID 36 (N): 2.695 -0.030 2.011 0.715 0.143 -0.565 RESID 37 (D): 3.832 -0.110 -0.816 0.381 -0.954 0.869 RESID 38 (N): 2.007 -0.106 -1.504 -0.048 0.882 -0.240 RESID 39 (G): 2.638 ----- 0.223 1.330 ----- 0.371 RESID 40 (V): 2.174 -0.098 -0.285 0.248 0.242 0.120 RESID 41 (D): 2.096 -0.113 -0.619 -1.274 -0.715 0.191 RESID 42 (G): -1.647 ----- -1.276 0.777 ----- -0.141 RESID 43 (E): 0.292 0.127 0.714 0.116 0.641 -0.049 RESID 44 (W): 2.498 -0.021 -0.146 1.024 -0.137 0.437 RESID 45 (T): 2.409 0.022 -0.166 0.107 0.566 0.072 RESID 46 (Y): 2.106 -0.105 -0.625 -0.639 -0.578 0.145 RESID 47 (D): 3.240 -0.100 -0.594 -2.146 0.164 -0.577 RESID 48 (D): 2.071 0.096 0.155 -0.934 0.764 0.090 RESID 49 (A): 0.543 -0.023 1.169 0.460 -0.489 0.237 RESID 50 (T): -4.557 -0.081 1.346 -1.262 0.827 -0.579 RESID 51 (K): 4.008 0.293 -0.089 -0.283 0.090 -0.065 RESID 52 (T): -1.190 -0.121 1.410 0.631 -0.132 -0.397 RESID 53 (F): 9.912 0.170 -0.407 0.233 -1.185 0.893 RESID 54 (T): 0.630 0.092 -0.078 -0.280 -1.019 0.400 RESID 55 (V): -1.114 -0.011 -0.447 -1.016 -0.876 -0.612 RESID 56 (T): 0.323 -0.224 -0.318 -0.100 2.457 -0.436 DATA CS_STAT_INFO N RMS: 2.881 ppm Count: 55 Average Difference: -1.749 +/- 2.310 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 59 Average Difference: 0.024 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 0.929 ppm Count: 55 Average Difference: 0.056 +/- 0.936 ppm DATA CS_STAT_INFO CA RMS: 0.924 ppm Count: 55 Average Difference: 0.295 +/- 0.884 ppm DATA CS_STAT_INFO CB RMS: 0.937 ppm Count: 50 Average Difference: 0.290 +/- 0.900 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 55 Average Difference: -0.001 +/- 0.495 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.784 113.784 106.710 7.074 RESID 2 (G): C 171.605 171.605 172.286 -0.681 RESID 2 (G): CA 44.309 44.309 44.599 -0.291 RESID 2 (G): H 8.503 8.503 8.171 0.332 RESID 3 (T): N 118.175 118.175 117.014 1.161 RESID 3 (T): HA 4.847 4.847 4.762 0.085 RESID 3 (T): C 174.049 174.049 174.380 -0.331 RESID 3 (T): CA 62.606 62.606 62.200 0.406 RESID 3 (T): CB 69.335 69.335 68.938 0.397 RESID 3 (T): H 8.120 8.120 8.227 -0.107 RESID 4 (Y): N 128.383 128.383 127.048 1.335 RESID 4 (Y): HA 5.286 5.286 5.212 0.074 RESID 4 (Y): C 174.343 174.343 175.382 -1.039 RESID 4 (Y): CA 56.604 56.604 57.855 -1.252 RESID 4 (Y): CB 42.726 42.726 41.330 1.396 RESID 4 (Y): H 9.322 9.322 9.233 0.089 RESID 5 (K): N 124.578 124.578 120.221 4.357 RESID 5 (K): HA 5.170 5.170 5.173 -0.003 RESID 5 (K): C 172.719 172.719 174.013 -1.294 RESID 5 (K): CA 54.879 54.879 54.600 0.279 RESID 5 (K): CB 35.767 35.767 37.059 -1.292 RESID 5 (K): H 9.119 9.119 8.549 0.570 RESID 6 (L): N 128.438 128.438 125.312 3.126 RESID 6 (L): HA 4.861 4.861 5.065 -0.204 RESID 6 (L): C 174.539 174.539 174.528 0.011 RESID 6 (L): CA 52.515 52.515 52.858 -0.343 RESID 6 (L): CB 42.445 42.445 45.844 -3.399 RESID 6 (L): H 8.571 8.571 8.848 -0.277 RESID 7 (I): N 128.107 128.107 125.639 2.468 RESID 7 (I): HA 4.248 4.248 4.489 -0.241 RESID 7 (I): C 174.648 174.648 174.464 0.184 RESID 7 (I): CA 60.133 60.133 60.187 -0.054 RESID 7 (I): CB 37.871 37.871 38.843 -0.972 RESID 7 (I): H 9.061 9.061 8.915 0.145 RESID 8 (L): N 127.513 127.513 129.677 -2.164 RESID 8 (L): HA 4.405 4.405 4.218 0.187 RESID 8 (L): C 174.761 174.761 175.516 -0.755 RESID 8 (L): CA 54.269 54.269 54.996 -0.727 RESID 8 (L): CB 41.895 41.895 41.516 0.380 RESID 8 (L): H 8.677 8.677 9.112 -0.435 RESID 9 (N): N 128.294 128.294 124.871 3.423 RESID 9 (N): HA 5.232 5.232 4.963 0.269 RESID 9 (N): C 175.764 175.764 174.237 1.527 RESID 9 (N): CA 50.764 50.764 51.492 -0.729 RESID 9 (N): CB 37.628 37.628 38.364 -0.737 RESID 9 (N): H 8.882 8.882 8.684 0.198 RESID 10 (G): N 111.495 111.495 106.965 4.530 RESID 10 (G): C 173.460 173.460 173.614 -0.154 RESID 10 (G): CA 44.610 44.610 43.452 1.158 RESID 10 (G): H 7.891 7.891 7.522 0.369 RESID 11 (K): N 122.984 122.984 121.393 1.591 RESID 11 (K): HA 4.013 4.013 4.038 -0.025 RESID 11 (K): C 178.927 178.927 178.148 0.779 RESID 11 (K): CA 58.952 58.952 59.430 -0.478 RESID 11 (K): CB 32.461 32.461 32.629 -0.168 RESID 11 (K): H 9.480 9.480 8.714 0.766 RESID 12 (T): N 110.265 110.265 108.712 1.553 RESID 12 (T): HA 4.339 4.339 4.355 -0.016 RESID 12 (T): C 173.729 173.729 173.937 -0.208 RESID 12 (T): CA 61.658 61.658 62.275 -0.617 RESID 12 (T): CB 69.583 69.583 69.983 -0.400 RESID 12 (T): H 8.793 8.793 8.110 0.683 RESID 13 (L): N 127.370 127.370 122.620 4.750 RESID 13 (L): HA 4.410 4.410 4.618 -0.208 RESID 13 (L): C 173.266 173.266 174.506 -1.240 RESID 13 (L): CA 54.964 54.964 54.980 -0.016 RESID 13 (L): CB 43.175 43.175 44.757 -1.582 RESID 13 (L): H 7.334 7.334 7.835 -0.501 RESID 14 (K): N 125.672 125.672 123.810 1.862 RESID 14 (K): HA 5.119 5.119 5.155 -0.036 RESID 14 (K): C 176.389 176.389 175.996 0.393 RESID 14 (K): CA 53.488 53.488 54.944 -1.456 RESID 14 (K): CB 34.608 34.608 34.864 -0.256 RESID 14 (K): H 8.099 8.099 8.463 -0.364 RESID 15 (G): N 111.175 111.175 108.371 2.804 RESID 15 (G): C 171.249 171.249 171.792 -0.543 RESID 15 (G): CA 44.939 44.939 45.706 -0.767 RESID 15 (G): H 8.389 8.389 8.401 -0.012 RESID 16 (E): N 120.505 120.505 120.316 0.189 RESID 16 (E): HA 5.555 5.555 5.476 0.079 RESID 16 (E): C 175.207 175.207 175.877 -0.670 RESID 16 (E): CA 54.559 54.559 55.120 -0.561 RESID 16 (E): CB 33.709 33.709 33.631 0.078 RESID 16 (E): H 8.386 8.386 8.519 -0.133 RESID 17 (T): N 117.606 117.606 117.860 -0.254 RESID 17 (T): HA 4.676 4.676 4.654 0.022 RESID 17 (T): C 171.917 171.917 172.496 -0.579 RESID 17 (T): CA 60.430 60.430 60.699 -0.269 RESID 17 (T): CB 69.220 69.220 69.679 -0.459 RESID 17 (T): H 8.668 8.668 8.557 0.111 RESID 18 (T): N 113.479 113.479 113.833 -0.354 RESID 18 (T): HA 5.815 5.815 5.271 0.544 RESID 18 (T): C 174.014 174.014 173.100 0.914 RESID 18 (T): CA 59.603 59.603 60.930 -1.327 RESID 18 (T): CB 73.088 73.088 72.133 0.955 RESID 18 (T): H 7.996 7.996 8.310 -0.314 RESID 19 (T): N 116.681 116.681 116.898 -0.217 RESID 19 (T): HA 4.649 4.649 4.699 -0.050 RESID 19 (T): C 171.167 171.167 172.814 -1.647 RESID 19 (T): CA 62.188 62.188 60.858 1.330 RESID 19 (T): CB 69.872 69.872 71.260 -1.388 RESID 19 (T): H 9.066 9.066 8.859 0.207 RESID 20 (E): N 126.457 126.457 126.472 -0.015 RESID 20 (E): HA 5.554 5.554 4.807 0.747 RESID 20 (E): C 176.357 176.357 175.340 1.017 RESID 20 (E): CA 54.542 54.542 56.333 -1.791 RESID 20 (E): CB 30.996 30.996 30.281 0.715 RESID 20 (E): H 7.960 7.960 8.620 -0.660 RESID 21 (A): N 126.807 126.807 128.575 -1.768 RESID 21 (A): HA 4.836 4.836 4.733 0.103 RESID 21 (A): C 177.348 177.348 177.297 0.051 RESID 21 (A): CA 51.360 51.360 50.561 0.799 RESID 21 (A): CB 23.609 23.609 21.473 2.136 RESID 21 (A): H 9.244 9.244 8.567 0.677 RESID 22 (V): N 117.285 117.285 118.893 -1.608 RESID 22 (V): HA 4.191 4.191 3.948 0.243 RESID 22 (V): C 174.710 174.710 175.660 -0.950 RESID 22 (V): CA 63.252 63.252 64.327 -1.075 RESID 22 (V): CB 32.019 32.019 32.025 -0.006 RESID 22 (V): H 8.552 8.552 8.725 -0.173 RESID 23 (D): N 116.261 116.261 117.157 -0.896 RESID 23 (D): HA 4.595 4.595 4.856 -0.261 RESID 23 (D): C 174.498 174.498 175.974 -1.476 RESID 23 (D): CA 52.285 52.285 53.073 -0.788 RESID 23 (D): CB 41.722 41.722 42.776 -1.054 RESID 23 (D): H 7.240 7.240 7.743 -0.503 RESID 24 (A): N 122.884 122.884 123.049 -0.165 RESID 24 (A): HA 3.375 3.375 3.663 -0.288 RESID 24 (A): C 179.088 179.088 178.201 0.887 RESID 24 (A): CA 54.461 54.461 55.066 -0.605 RESID 24 (A): CB 17.338 17.338 18.715 -1.377 RESID 24 (A): H 8.343 8.343 8.724 -0.381 RESID 25 (A): N 122.133 122.133 121.860 0.273 RESID 25 (A): HA 3.913 3.913 4.015 -0.102 RESID 25 (A): C 180.786 180.786 178.735 2.051 RESID 25 (A): CA 54.583 54.583 55.288 -0.705 RESID 25 (A): CB 17.785 17.785 17.898 -0.113 RESID 25 (A): H 8.016 8.016 8.267 -0.251 RESID 26 (T): N 118.229 118.229 116.277 1.952 RESID 26 (T): HA 3.646 3.646 3.852 -0.206 RESID 26 (T): C 176.033 176.033 176.386 -0.353 RESID 26 (T): CA 66.682 66.682 66.596 0.086 RESID 26 (T): CB 67.741 67.741 68.132 -0.391 RESID 26 (T): H 8.287 8.287 7.945 0.342 RESID 27 (A): N 125.565 125.565 123.338 2.227 RESID 27 (A): HA 3.037 3.037 3.478 -0.441 RESID 27 (A): C 177.035 177.035 178.615 -1.580 RESID 27 (A): CA 54.653 54.653 54.817 -0.164 RESID 27 (A): CB 17.244 17.244 17.457 -0.213 RESID 27 (A): H 7.025 7.025 7.562 -0.537 RESID 28 (E): N 118.532 118.532 118.665 -0.133 RESID 28 (E): HA 2.574 2.574 3.156 -0.583 RESID 28 (E): C 177.249 177.249 178.830 -1.581 RESID 28 (E): CA 59.465 59.465 59.395 0.070 RESID 28 (E): CB 29.046 29.046 29.293 -0.247 RESID 28 (E): H 8.355 8.355 8.076 0.279 RESID 29 (K): N 118.398 118.398 118.875 -0.477 RESID 29 (K): HA 3.672 3.672 3.866 -0.194 RESID 29 (K): C 179.920 179.920 179.008 0.912 RESID 29 (K): CA 59.574 59.574 59.290 0.284 RESID 29 (K): CB 32.200 32.200 32.443 -0.243 RESID 29 (K): H 6.909 6.909 7.580 -0.671 RESID 30 (V): N 122.487 122.487 120.097 2.390 RESID 30 (V): HA 3.570 3.570 3.493 0.077 RESID 30 (V): C 179.706 179.706 178.234 1.472 RESID 30 (V): CA 65.767 65.767 66.409 -0.642 RESID 30 (V): CB 31.583 31.583 31.475 0.108 RESID 30 (V): H 7.234 7.234 7.879 -0.645 RESID 31 (F): N 122.583 122.583 118.185 4.398 RESID 31 (F): HA 4.729 4.729 4.190 0.539 RESID 31 (F): C 178.275 178.275 177.953 0.322 RESID 31 (F): CA 56.017 56.017 60.981 -4.964 RESID 31 (F): CB 37.205 37.205 37.644 -0.439 RESID 31 (F): H 8.433 8.433 8.323 0.110 RESID 32 (K): N 124.870 124.870 119.885 4.985 RESID 32 (K): HA 4.120 4.120 3.789 0.331 RESID 32 (K): C 179.473 179.473 178.953 0.520 RESID 32 (K): CA 59.602 59.602 60.351 -0.749 RESID 32 (K): CB 31.416 31.416 31.763 -0.347 RESID 32 (K): H 9.111 9.111 8.122 0.989 RESID 33 (Q): N 121.397 121.397 118.967 2.430 RESID 33 (Q): HA 4.000 4.000 4.050 -0.050 RESID 33 (Q): C 177.006 177.006 178.601 -1.595 RESID 33 (Q): CA 58.446 58.446 58.797 -0.351 RESID 33 (Q): CB 28.050 28.050 28.288 -0.238 RESID 33 (Q): H 7.365 7.365 8.056 -0.691 RESID 34 (Y): N 122.884 122.884 120.672 2.212 RESID 34 (Y): HA 4.215 4.215 4.115 0.100 RESID 34 (Y): C 178.925 178.925 177.628 1.297 RESID 34 (Y): CA 61.675 61.675 61.799 -0.124 RESID 34 (Y): CB 38.476 38.476 38.615 -0.139 RESID 34 (Y): H 8.214 8.214 8.245 -0.031 RESID 35 (A): N 124.451 124.451 120.387 4.064 RESID 35 (A): HA 3.764 3.764 4.022 -0.258 RESID 35 (A): C 179.253 179.253 179.640 -0.387 RESID 35 (A): CA 56.086 56.086 55.325 0.761 RESID 35 (A): CB 17.772 17.772 18.403 -0.631 RESID 35 (A): H 9.179 9.179 8.974 0.205 RESID 36 (N): N 119.417 119.417 117.041 2.376 RESID 36 (N): HA 4.398 4.398 4.501 -0.103 RESID 36 (N): C 179.283 179.283 177.991 1.292 RESID 36 (N): CA 56.772 56.772 55.980 0.792 RESID 36 (N): CB 38.714 38.714 38.590 0.124 RESID 36 (N): H 8.179 8.179 8.775 -0.596 RESID 37 (D): N 123.269 123.269 120.296 2.973 RESID 37 (D): HA 4.307 4.307 4.488 -0.181 RESID 37 (D): C 177.086 177.086 177.398 -0.312 RESID 37 (D): CA 56.751 56.751 56.343 0.408 RESID 37 (D): CB 39.832 39.832 40.808 -0.976 RESID 37 (D): H 8.909 8.909 8.250 0.659 RESID 38 (N): N 117.244 117.244 114.915 2.329 RESID 38 (N): HA 4.541 4.541 4.816 -0.275 RESID 38 (N): C 173.947 173.947 175.565 -1.618 RESID 38 (N): CA 53.606 53.606 53.000 0.606 RESID 38 (N): CB 39.856 39.856 39.419 0.437 RESID 38 (N): H 7.353 7.353 7.685 -0.332 RESID 39 (G): N 110.019 110.019 107.665 2.354 RESID 39 (G): C 174.061 174.061 174.051 0.010 RESID 39 (G): CA 46.675 46.675 45.377 1.298 RESID 39 (G): H 7.757 7.757 7.681 0.076 RESID 40 (V): N 122.785 122.785 121.535 1.250 RESID 40 (V): HA 4.120 4.120 4.233 -0.113 RESID 40 (V): C 173.844 173.844 174.362 -0.518 RESID 40 (V): CA 61.669 61.669 61.937 -0.268 RESID 40 (V): CB 33.131 33.131 32.492 0.639 RESID 40 (V): H 8.053 8.053 7.936 0.117 RESID 41 (D): N 129.873 129.873 127.833 2.040 RESID 41 (D): HA 4.850 4.850 4.899 -0.049 RESID 41 (D): C 174.404 174.404 175.419 -1.015 RESID 41 (D): CA 52.471 52.471 53.686 -1.215 RESID 41 (D): CB 42.748 42.748 42.527 0.221 RESID 41 (D): H 8.613 8.613 8.446 0.167 RESID 42 (G): N 109.027 109.027 109.672 -0.645 RESID 42 (G): C 171.956 171.956 173.398 -1.442 RESID 42 (G): CA 45.188 45.188 43.795 1.393 RESID 42 (G): H 7.709 7.709 7.690 0.019 RESID 43 (E): N 122.515 122.515 121.976 0.539 RESID 43 (E): HA 4.651 4.651 4.493 0.158 RESID 43 (E): C 176.951 176.951 176.405 0.546 RESID 43 (E): CA 55.444 55.444 55.168 0.276 RESID 43 (E): CB 31.302 31.302 30.426 0.876 RESID 43 (E): H 8.128 8.128 8.251 -0.123 RESID 44 (W): N 130.281 130.281 129.129 1.152 RESID 44 (W): HA 5.315 5.315 5.348 -0.033 RESID 44 (W): C 176.970 176.970 177.241 -0.271 RESID 44 (W): CA 57.712 57.712 57.420 0.292 RESID 44 (W): CB 30.175 30.175 30.364 -0.190 RESID 44 (W): H 9.332 9.332 8.817 0.515 RESID 45 (T): N 116.562 116.562 115.055 1.507 RESID 45 (T): HA 4.778 4.778 4.767 0.011 RESID 45 (T): C 172.631 172.631 172.471 0.160 RESID 45 (T): CA 60.375 60.375 60.520 -0.145 RESID 45 (T): CB 72.084 72.084 71.361 0.723 RESID 45 (T): H 9.248 9.248 9.261 -0.013 RESID 46 (Y): N 122.368 122.368 118.139 4.229 RESID 46 (Y): HA 4.957 4.957 4.592 0.365 RESID 46 (Y): C 173.219 173.219 174.023 -0.804 RESID 46 (Y): CA 56.658 56.658 57.885 -1.227 RESID 46 (Y): CB 41.372 41.372 41.157 0.215 RESID 46 (Y): H 8.547 8.547 8.174 0.373 RESID 47 (D): N 130.300 130.300 126.857 3.443 RESID 47 (D): HA 4.555 4.555 4.703 -0.148 RESID 47 (D): C 174.472 174.472 175.022 -0.550 RESID 47 (D): CA 51.645 51.645 53.512 -1.867 RESID 47 (D): CB 42.778 42.778 42.119 0.659 RESID 47 (D): H 7.651 7.651 8.357 -0.706 RESID 48 (D): N 126.643 126.643 124.837 1.806 RESID 48 (D): HA 4.007 4.007 3.733 0.274 RESID 48 (D): C 177.982 177.982 177.645 0.337 RESID 48 (D): CA 56.098 56.098 56.978 -0.880 RESID 48 (D): CB 41.645 41.645 40.911 0.734 RESID 48 (D): H 8.464 8.464 8.306 0.158 RESID 49 (A): N 121.761 121.761 120.403 1.358 RESID 49 (A): HA 4.046 4.046 4.055 -0.009 RESID 49 (A): C 179.657 179.657 178.410 1.247 RESID 49 (A): CA 54.844 54.844 54.441 0.403 RESID 49 (A): CB 18.262 18.262 18.576 -0.315 RESID 49 (A): H 8.245 8.245 8.172 0.073 RESID 50 (T): N 104.981 104.981 110.994 -6.013 RESID 50 (T): HA 4.339 4.339 4.442 -0.103 RESID 50 (T): C 175.052 175.052 173.353 1.699 RESID 50 (T): CA 60.154 60.154 61.020 -0.866 RESID 50 (T): CB 69.939 69.939 68.818 1.121 RESID 50 (T): H 6.938 6.938 7.339 -0.401 RESID 51 (K): N 125.564 125.564 118.897 6.667 RESID 51 (K): HA 4.074 4.074 3.750 0.324 RESID 51 (K): C 174.849 174.849 174.987 -0.138 RESID 51 (K): CA 57.218 57.218 57.405 -0.187 RESID 51 (K): CB 30.143 30.143 29.426 0.717 RESID 51 (K): H 7.793 7.793 7.722 0.071 RESID 52 (T): N 112.674 112.674 114.820 -2.146 RESID 52 (T): HA 5.451 5.451 5.593 -0.142 RESID 52 (T): C 174.765 174.765 173.226 1.539 RESID 52 (T): CA 61.995 61.995 61.380 0.615 RESID 52 (T): CB 71.689 71.689 72.670 -0.981 RESID 52 (T): H 7.301 7.301 7.663 -0.362 RESID 53 (F): N 132.958 132.958 121.642 11.316 RESID 53 (F): HA 5.660 5.660 5.017 0.643 RESID 53 (F): C 174.538 174.538 174.584 -0.046 RESID 53 (F): CA 56.978 56.978 56.692 0.286 RESID 53 (F): CB 42.526 42.526 43.079 -0.553 RESID 53 (F): H 10.394 10.394 9.151 1.243 RESID 54 (T): N 118.915 118.915 116.641 2.274 RESID 54 (T): HA 5.153 5.153 5.021 0.132 RESID 54 (T): C 172.581 172.581 172.477 0.104 RESID 54 (T): CA 61.341 61.341 61.494 -0.153 RESID 54 (T): CB 70.776 70.776 71.748 -0.972 RESID 54 (T): H 9.060 9.060 8.541 0.519 RESID 55 (V): N 125.336 125.336 126.959 -1.623 RESID 55 (V): HA 4.429 4.429 4.276 0.153 RESID 55 (V): C 173.179 173.179 173.491 -0.312 RESID 55 (V): CA 57.851 57.851 59.131 -1.280 RESID 55 (V): CB 32.224 32.224 33.639 -1.415 RESID 55 (V): H 8.151 8.151 8.720 -0.569 RESID 56 (T): N 125.620 125.620 126.418 -0.798 RESID 56 (T): HA 4.625 4.625 4.814 -0.189 RESID 56 (T): C 173.906 173.906 174.170 -0.264 RESID 56 (T): CA 61.253 61.253 61.791 -0.538 RESID 56 (T): CB 70.692 70.692 68.399 2.293 RESID 56 (T): H 8.330 8.330 8.812 -0.482 N HA C CA CB H RESID 3 (T): 1.161 0.085 -0.331 0.406 0.397 -0.107 RESID 4 (Y): 1.335 0.074 -1.039 -1.252 1.396 0.089 RESID 5 (K): 4.357 -0.003 -1.294 0.279 -1.292 0.570 RESID 6 (L): 3.126 -0.204 0.011 -0.343 -3.399 -0.277 RESID 7 (I): 2.468 -0.241 0.184 -0.054 -0.972 0.145 RESID 8 (L): -2.164 0.187 -0.755 -0.727 0.380 -0.435 RESID 9 (N): 3.423 0.269 1.527 -0.729 -0.737 0.198 RESID 10 (G): 4.530 ----- -0.154 1.158 ----- 0.369 RESID 11 (K): 1.591 -0.025 0.779 -0.478 -0.168 0.766 RESID 12 (T): 1.553 -0.016 -0.208 -0.617 -0.400 0.683 RESID 13 (L): 4.750 -0.208 -1.240 -0.016 -1.582 -0.501 RESID 14 (K): 1.862 -0.036 0.393 -1.456 -0.256 -0.364 RESID 15 (G): 2.804 ----- -0.543 -0.767 ----- -0.012 RESID 16 (E): 0.189 0.079 -0.670 -0.561 0.078 -0.133 RESID 17 (T): -0.254 0.022 -0.579 -0.269 -0.459 0.111 RESID 18 (T): -0.354 0.544 0.914 -1.327 0.955 -0.314 RESID 19 (T): -0.217 -0.050 -1.647 1.330 -1.388 0.207 RESID 20 (E): -0.015 0.747 1.017 -1.791 0.715 -0.660 RESID 21 (A): -1.768 0.103 0.051 0.799 2.136 0.677 RESID 22 (V): -1.608 0.243 -0.950 -1.075 -0.006 -0.173 RESID 23 (D): -0.896 -0.261 -1.476 -0.788 -1.054 -0.503 RESID 24 (A): -0.165 -0.288 0.887 -0.605 -1.377 -0.381 RESID 25 (A): 0.273 -0.102 2.051 -0.705 -0.113 -0.251 RESID 26 (T): 1.952 -0.206 -0.353 0.086 -0.391 0.342 RESID 27 (A): 2.227 -0.441 -1.580 -0.164 -0.213 -0.537 RESID 28 (E): -0.133 -0.583 -1.581 0.070 -0.247 0.279 RESID 29 (K): -0.477 -0.194 0.912 0.284 -0.243 -0.671 RESID 30 (V): 2.390 0.077 1.472 -0.642 0.108 -0.645 RESID 31 (F): 4.398 0.539 0.322 -4.964 -0.439 0.110 RESID 32 (K): 4.985 0.331 0.520 -0.749 -0.347 0.989 RESID 33 (Q): 2.430 -0.050 -1.595 -0.351 -0.238 -0.691 RESID 34 (Y): 2.212 0.100 1.297 -0.124 -0.139 -0.031 RESID 35 (A): 4.064 -0.258 -0.387 0.761 -0.631 0.205 RESID 36 (N): 2.376 -0.103 1.292 0.792 0.124 -0.596 RESID 37 (D): 2.973 -0.181 -0.312 0.408 -0.976 0.659 RESID 38 (N): 2.329 -0.275 -1.618 0.606 0.437 -0.332 RESID 39 (G): 2.354 ----- 0.010 1.298 ----- 0.076 RESID 40 (V): 1.250 -0.113 -0.518 -0.268 0.639 0.117 RESID 41 (D): 2.040 -0.049 -1.015 -1.215 0.221 0.167 RESID 42 (G): -0.645 ----- -1.442 1.393 ----- 0.019 RESID 43 (E): 0.539 0.158 0.546 0.276 0.876 -0.123 RESID 44 (W): 1.152 -0.033 -0.271 0.292 -0.190 0.515 RESID 45 (T): 1.507 0.011 0.160 -0.145 0.723 -0.013 RESID 46 (Y): 4.229 0.365 -0.804 -1.227 0.215 0.373 RESID 47 (D): 3.443 -0.148 -0.550 -1.867 0.659 -0.706 RESID 48 (D): 1.806 0.274 0.337 -0.880 0.734 0.158 RESID 49 (A): 1.358 -0.009 1.247 0.403 -0.315 0.073 RESID 50 (T): -6.013 -0.103 1.699 -0.866 1.121 -0.401 RESID 51 (K): 6.667 0.324 -0.138 -0.187 0.717 0.071 RESID 52 (T): -2.146 -0.142 1.539 0.615 -0.981 -0.362 RESID 53 (F): 11.316 0.643 -0.046 0.286 -0.553 1.243 RESID 54 (T): 2.274 0.132 0.104 -0.153 -0.972 0.519 RESID 55 (V): -1.623 0.153 -0.312 -1.280 -1.415 -0.569 RESID 56 (T): -0.798 -0.189 -0.264 -0.538 2.293 -0.482 DATA CS_STAT_INFO N RMS: 3.159 ppm Count: 55 Average Difference: -1.700 +/- 2.687 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 59 Average Difference: -0.019 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.967 ppm Count: 55 Average Difference: 0.092 +/- 0.972 ppm DATA CS_STAT_INFO CA RMS: 1.046 ppm Count: 55 Average Difference: 0.326 +/- 1.004 ppm DATA CS_STAT_INFO CB RMS: 0.973 ppm Count: 50 Average Difference: 0.131 +/- 0.973 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 55 Average Difference: 0.004 +/- 0.458 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.784 113.784 108.269 5.515 RESID 2 (G): C 171.605 171.605 172.290 -0.685 RESID 2 (G): CA 44.309 44.309 44.847 -0.538 RESID 2 (G): H 8.503 8.503 8.352 0.151 RESID 3 (T): N 118.175 118.175 116.784 1.391 RESID 3 (T): HA 4.847 4.847 4.788 0.059 RESID 3 (T): C 174.049 174.049 174.583 -0.534 RESID 3 (T): CA 62.606 62.606 62.773 -0.167 RESID 3 (T): CB 69.335 69.335 68.599 0.736 RESID 3 (T): H 8.120 8.120 8.305 -0.185 RESID 4 (Y): N 128.383 128.383 126.690 1.693 RESID 4 (Y): HA 5.286 5.286 5.138 0.148 RESID 4 (Y): C 174.343 174.343 175.529 -1.186 RESID 4 (Y): CA 56.604 56.604 57.996 -1.392 RESID 4 (Y): CB 42.726 42.726 41.386 1.340 RESID 4 (Y): H 9.322 9.322 9.269 0.053 RESID 5 (K): N 124.578 124.578 120.375 4.203 RESID 5 (K): HA 5.170 5.170 5.262 -0.092 RESID 5 (K): C 172.719 172.719 174.203 -1.484 RESID 5 (K): CA 54.879 54.879 54.645 0.234 RESID 5 (K): CB 35.767 35.767 37.104 -1.337 RESID 5 (K): H 9.119 9.119 8.899 0.220 RESID 6 (L): N 128.438 128.438 124.978 3.460 RESID 6 (L): HA 4.861 4.861 5.004 -0.143 RESID 6 (L): C 174.539 174.539 174.438 0.101 RESID 6 (L): CA 52.515 52.515 52.920 -0.405 RESID 6 (L): CB 42.445 42.445 45.617 -3.171 RESID 6 (L): H 8.571 8.571 8.804 -0.233 RESID 7 (I): N 128.107 128.107 124.858 3.249 RESID 7 (I): HA 4.248 4.248 4.342 -0.094 RESID 7 (I): C 174.648 174.648 174.277 0.371 RESID 7 (I): CA 60.133 60.133 60.355 -0.222 RESID 7 (I): CB 37.871 37.871 39.426 -1.555 RESID 7 (I): H 9.061 9.061 8.850 0.211 RESID 8 (L): N 127.513 127.513 129.347 -1.834 RESID 8 (L): HA 4.405 4.405 4.325 0.080 RESID 8 (L): C 174.761 174.761 175.585 -0.824 RESID 8 (L): CA 54.269 54.269 54.518 -0.249 RESID 8 (L): CB 41.895 41.895 41.479 0.416 RESID 8 (L): H 8.677 8.677 9.111 -0.434 RESID 9 (N): N 128.294 128.294 124.527 3.767 RESID 9 (N): HA 5.232 5.232 4.962 0.270 RESID 9 (N): C 175.764 175.764 174.421 1.343 RESID 9 (N): CA 50.764 50.764 51.760 -0.996 RESID 9 (N): CB 37.628 37.628 38.343 -0.715 RESID 9 (N): H 8.882 8.882 8.464 0.418 RESID 10 (G): N 111.495 111.495 107.347 4.148 RESID 10 (G): C 173.460 173.460 173.228 0.232 RESID 10 (G): CA 44.610 44.610 43.805 0.805 RESID 10 (G): H 7.891 7.891 7.640 0.251 RESID 11 (K): N 122.984 122.984 120.102 2.882 RESID 11 (K): HA 4.013 4.013 4.182 -0.169 RESID 11 (K): C 178.927 178.927 177.228 1.699 RESID 11 (K): CA 58.952 58.952 58.340 0.612 RESID 11 (K): CB 32.461 32.461 32.770 -0.309 RESID 11 (K): H 9.480 9.480 8.413 1.067 RESID 12 (T): N 110.265 110.265 108.675 1.590 RESID 12 (T): HA 4.339 4.339 4.452 -0.113 RESID 12 (T): C 173.729 173.729 174.902 -1.173 RESID 12 (T): CA 61.658 61.658 61.663 -0.004 RESID 12 (T): CB 69.583 69.583 71.329 -1.746 RESID 12 (T): H 8.793 8.793 7.616 1.177 RESID 13 (L): N 127.370 127.370 121.760 5.610 RESID 13 (L): HA 4.410 4.410 4.731 -0.321 RESID 13 (L): C 173.266 173.266 174.081 -0.815 RESID 13 (L): CA 54.964 54.964 54.878 0.086 RESID 13 (L): CB 43.175 43.175 44.709 -1.534 RESID 13 (L): H 7.334 7.334 7.931 -0.597 RESID 14 (K): N 125.672 125.672 122.417 3.255 RESID 14 (K): HA 5.119 5.119 4.773 0.346 RESID 14 (K): C 176.389 176.389 175.070 1.319 RESID 14 (K): CA 53.488 53.488 55.031 -1.543 RESID 14 (K): CB 34.608 34.608 35.866 -1.258 RESID 14 (K): H 8.099 8.099 8.339 -0.240 RESID 15 (G): N 111.175 111.175 108.700 2.475 RESID 15 (G): C 171.249 171.249 171.757 -0.508 RESID 15 (G): CA 44.939 44.939 46.033 -1.094 RESID 15 (G): H 8.389 8.389 8.268 0.121 RESID 16 (E): N 120.505 120.505 119.691 0.814 RESID 16 (E): HA 5.555 5.555 5.383 0.172 RESID 16 (E): C 175.207 175.207 175.155 0.052 RESID 16 (E): CA 54.559 54.559 55.172 -0.613 RESID 16 (E): CB 33.709 33.709 33.633 0.076 RESID 16 (E): H 8.386 8.386 8.365 0.021 RESID 17 (T): N 117.606 117.606 115.712 1.894 RESID 17 (T): HA 4.676 4.676 4.661 0.015 RESID 17 (T): C 171.917 171.917 172.518 -0.601 RESID 17 (T): CA 60.430 60.430 60.735 -0.305 RESID 17 (T): CB 69.220 69.220 69.922 -0.702 RESID 17 (T): H 8.668 8.668 8.548 0.120 RESID 18 (T): N 113.479 113.479 114.736 -1.257 RESID 18 (T): HA 5.815 5.815 5.532 0.283 RESID 18 (T): C 174.014 174.014 173.282 0.732 RESID 18 (T): CA 59.603 59.603 60.408 -0.805 RESID 18 (T): CB 73.088 73.088 71.608 1.480 RESID 18 (T): H 7.996 7.996 8.175 -0.179 RESID 19 (T): N 116.681 116.681 116.210 0.471 RESID 19 (T): HA 4.649 4.649 4.730 -0.081 RESID 19 (T): C 171.167 171.167 172.588 -1.421 RESID 19 (T): CA 62.188 62.188 61.171 1.017 RESID 19 (T): CB 69.872 69.872 70.805 -0.933 RESID 19 (T): H 9.066 9.066 8.903 0.163 RESID 20 (E): N 126.457 126.457 125.650 0.807 RESID 20 (E): HA 5.554 5.554 5.006 0.548 RESID 20 (E): C 176.357 176.357 175.377 0.980 RESID 20 (E): CA 54.542 54.542 55.716 -1.174 RESID 20 (E): CB 30.996 30.996 30.794 0.202 RESID 20 (E): H 7.960 7.960 8.582 -0.622 RESID 21 (A): N 126.807 126.807 128.473 -1.666 RESID 21 (A): HA 4.836 4.836 4.770 0.066 RESID 21 (A): C 177.348 177.348 176.294 1.054 RESID 21 (A): CA 51.360 51.360 50.404 0.956 RESID 21 (A): CB 23.609 23.609 22.317 1.292 RESID 21 (A): H 9.244 9.244 8.528 0.716 RESID 22 (V): N 117.285 117.285 120.140 -2.855 RESID 22 (V): HA 4.191 4.191 3.910 0.281 RESID 22 (V): C 174.710 174.710 174.874 -0.164 RESID 22 (V): CA 63.252 63.252 64.386 -1.134 RESID 22 (V): CB 32.019 32.019 32.140 -0.121 RESID 22 (V): H 8.552 8.552 8.751 -0.199 RESID 23 (D): N 116.261 116.261 114.899 1.362 RESID 23 (D): HA 4.595 4.595 4.959 -0.364 RESID 23 (D): C 174.498 174.498 175.663 -1.165 RESID 23 (D): CA 52.285 52.285 53.229 -0.944 RESID 23 (D): CB 41.722 41.722 42.840 -1.118 RESID 23 (D): H 7.240 7.240 7.775 -0.535 RESID 24 (A): N 122.884 122.884 123.035 -0.151 RESID 24 (A): HA 3.375 3.375 3.446 -0.071 RESID 24 (A): C 179.088 179.088 178.307 0.781 RESID 24 (A): CA 54.461 54.461 55.362 -0.901 RESID 24 (A): CB 17.338 17.338 18.668 -1.330 RESID 24 (A): H 8.343 8.343 8.762 -0.419 RESID 25 (A): N 122.133 122.133 120.038 2.095 RESID 25 (A): HA 3.913 3.913 3.955 -0.042 RESID 25 (A): C 180.786 180.786 179.145 1.641 RESID 25 (A): CA 54.583 54.583 54.726 -0.143 RESID 25 (A): CB 17.785 17.785 17.945 -0.160 RESID 25 (A): H 8.016 8.016 8.399 -0.383 RESID 26 (T): N 118.229 118.229 115.475 2.754 RESID 26 (T): HA 3.646 3.646 3.915 -0.269 RESID 26 (T): C 176.033 176.033 175.985 0.048 RESID 26 (T): CA 66.682 66.682 66.175 0.507 RESID 26 (T): CB 67.741 67.741 68.421 -0.680 RESID 26 (T): H 8.287 8.287 7.351 0.936 RESID 27 (A): N 125.565 125.565 123.895 1.670 RESID 27 (A): HA 3.037 3.037 3.449 -0.412 RESID 27 (A): C 177.035 177.035 178.577 -1.542 RESID 27 (A): CA 54.653 54.653 54.843 -0.190 RESID 27 (A): CB 17.244 17.244 17.309 -0.065 RESID 27 (A): H 7.025 7.025 7.863 -0.838 RESID 28 (E): N 118.532 118.532 117.146 1.386 RESID 28 (E): HA 2.574 2.574 3.227 -0.653 RESID 28 (E): C 177.249 177.249 178.494 -1.245 RESID 28 (E): CA 59.465 59.465 59.655 -0.190 RESID 28 (E): CB 29.046 29.046 29.282 -0.236 RESID 28 (E): H 8.355 8.355 8.203 0.152 RESID 29 (K): N 118.398 118.398 119.087 -0.689 RESID 29 (K): HA 3.672 3.672 3.878 -0.206 RESID 29 (K): C 179.920 179.920 178.896 1.024 RESID 29 (K): CA 59.574 59.574 59.148 0.426 RESID 29 (K): CB 32.200 32.200 32.200 -0.000 RESID 29 (K): H 6.909 6.909 7.121 -0.212 RESID 30 (V): N 122.487 122.487 120.044 2.443 RESID 30 (V): HA 3.570 3.570 3.524 0.046 RESID 30 (V): C 179.706 179.706 178.391 1.315 RESID 30 (V): CA 65.767 65.767 66.443 -0.676 RESID 30 (V): CB 31.583 31.583 31.513 0.070 RESID 30 (V): H 7.234 7.234 7.810 -0.576 RESID 31 (F): N 122.583 122.583 118.356 4.227 RESID 31 (F): HA 4.729 4.729 4.262 0.467 RESID 31 (F): C 178.275 178.275 178.010 0.265 RESID 31 (F): CA 56.017 56.017 59.848 -3.831 RESID 31 (F): CB 37.205 37.205 37.616 -0.411 RESID 31 (F): H 8.433 8.433 8.433 -0.000 RESID 32 (K): N 124.870 124.870 120.020 4.850 RESID 32 (K): HA 4.120 4.120 3.604 0.516 RESID 32 (K): C 179.473 179.473 179.083 0.390 RESID 32 (K): CA 59.602 59.602 60.486 -0.884 RESID 32 (K): CB 31.416 31.416 31.740 -0.324 RESID 32 (K): H 9.111 9.111 8.273 0.838 RESID 33 (Q): N 121.397 121.397 118.685 2.712 RESID 33 (Q): HA 4.000 4.000 4.086 -0.086 RESID 33 (Q): C 177.006 177.006 178.497 -1.491 RESID 33 (Q): CA 58.446 58.446 58.810 -0.364 RESID 33 (Q): CB 28.050 28.050 28.429 -0.379 RESID 33 (Q): H 7.365 7.365 8.067 -0.702 RESID 34 (Y): N 122.884 122.884 120.834 2.050 RESID 34 (Y): HA 4.215 4.215 4.153 0.062 RESID 34 (Y): C 178.925 178.925 177.510 1.415 RESID 34 (Y): CA 61.675 61.675 61.770 -0.095 RESID 34 (Y): CB 38.476 38.476 38.583 -0.107 RESID 34 (Y): H 8.214 8.214 8.308 -0.094 RESID 35 (A): N 124.451 124.451 120.486 3.965 RESID 35 (A): HA 3.764 3.764 4.012 -0.248 RESID 35 (A): C 179.253 179.253 179.624 -0.371 RESID 35 (A): CA 56.086 56.086 55.307 0.779 RESID 35 (A): CB 17.772 17.772 18.377 -0.605 RESID 35 (A): H 9.179 9.179 9.001 0.178 RESID 36 (N): N 119.417 119.417 116.857 2.560 RESID 36 (N): HA 4.398 4.398 4.452 -0.054 RESID 36 (N): C 179.283 179.283 177.274 2.009 RESID 36 (N): CA 56.772 56.772 55.886 0.886 RESID 36 (N): CB 38.714 38.714 38.631 0.083 RESID 36 (N): H 8.179 8.179 8.632 -0.453 RESID 37 (D): N 123.269 123.269 119.075 4.194 RESID 37 (D): HA 4.307 4.307 4.452 -0.145 RESID 37 (D): C 177.086 177.086 177.631 -0.545 RESID 37 (D): CA 56.751 56.751 56.210 0.541 RESID 37 (D): CB 39.832 39.832 40.721 -0.889 RESID 37 (D): H 8.909 8.909 8.301 0.608 RESID 38 (N): N 117.244 117.244 115.060 2.184 RESID 38 (N): HA 4.541 4.541 4.705 -0.164 RESID 38 (N): C 173.947 173.947 175.262 -1.315 RESID 38 (N): CA 53.606 53.606 53.303 0.303 RESID 38 (N): CB 39.856 39.856 39.298 0.558 RESID 38 (N): H 7.353 7.353 7.666 -0.313 RESID 39 (G): N 110.019 110.019 107.125 2.894 RESID 39 (G): C 174.061 174.061 173.807 0.254 RESID 39 (G): CA 46.675 46.675 45.367 1.308 RESID 39 (G): H 7.757 7.757 7.612 0.145 RESID 40 (V): N 122.785 122.785 121.037 1.748 RESID 40 (V): HA 4.120 4.120 4.224 -0.104 RESID 40 (V): C 173.844 173.844 174.023 -0.179 RESID 40 (V): CA 61.669 61.669 61.511 0.158 RESID 40 (V): CB 33.131 33.131 33.066 0.065 RESID 40 (V): H 8.053 8.053 7.923 0.130 RESID 41 (D): N 129.873 129.873 127.367 2.506 RESID 41 (D): HA 4.850 4.850 4.894 -0.044 RESID 41 (D): C 174.404 174.404 175.164 -0.760 RESID 41 (D): CA 52.471 52.471 53.835 -1.364 RESID 41 (D): CB 42.748 42.748 43.652 -0.904 RESID 41 (D): H 8.613 8.613 8.454 0.159 RESID 42 (G): N 109.027 109.027 110.518 -1.491 RESID 42 (G): C 171.956 171.956 173.167 -1.211 RESID 42 (G): CA 45.188 45.188 44.113 1.075 RESID 42 (G): H 7.709 7.709 7.870 -0.161 RESID 43 (E): N 122.515 122.515 121.815 0.700 RESID 43 (E): HA 4.651 4.651 4.461 0.190 RESID 43 (E): C 176.951 176.951 176.470 0.481 RESID 43 (E): CA 55.444 55.444 55.496 -0.052 RESID 43 (E): CB 31.302 31.302 30.500 0.802 RESID 43 (E): H 8.128 8.128 8.121 0.007 RESID 44 (W): N 130.281 130.281 128.760 1.521 RESID 44 (W): HA 5.315 5.315 5.388 -0.073 RESID 44 (W): C 176.970 176.970 177.126 -0.156 RESID 44 (W): CA 57.712 57.712 57.147 0.566 RESID 44 (W): CB 30.175 30.175 30.455 -0.280 RESID 44 (W): H 9.332 9.332 8.816 0.516 RESID 45 (T): N 116.562 116.562 114.873 1.689 RESID 45 (T): HA 4.778 4.778 4.791 -0.013 RESID 45 (T): C 172.631 172.631 172.735 -0.104 RESID 45 (T): CA 60.375 60.375 60.217 0.158 RESID 45 (T): CB 72.084 72.084 71.918 0.166 RESID 45 (T): H 9.248 9.248 9.340 -0.092 RESID 46 (Y): N 122.368 122.368 120.772 1.596 RESID 46 (Y): HA 4.957 4.957 4.828 0.129 RESID 46 (Y): C 173.219 173.219 174.070 -0.851 RESID 46 (Y): CA 56.658 56.658 57.258 -0.599 RESID 46 (Y): CB 41.372 41.372 41.563 -0.191 RESID 46 (Y): H 8.547 8.547 8.469 0.078 RESID 47 (D): N 130.300 130.300 129.112 1.188 RESID 47 (D): HA 4.555 4.555 4.656 -0.101 RESID 47 (D): C 174.472 174.472 175.291 -0.819 RESID 47 (D): CA 51.645 51.645 53.630 -1.985 RESID 47 (D): CB 42.778 42.778 41.241 1.537 RESID 47 (D): H 7.651 7.651 8.555 -0.904 RESID 48 (D): N 126.643 126.643 124.651 1.992 RESID 48 (D): HA 4.007 4.007 3.753 0.254 RESID 48 (D): C 177.982 177.982 177.869 0.113 RESID 48 (D): CA 56.098 56.098 57.167 -1.069 RESID 48 (D): CB 41.645 41.645 40.847 0.798 RESID 48 (D): H 8.464 8.464 8.391 0.073 RESID 49 (A): N 121.761 121.761 121.451 0.310 RESID 49 (A): HA 4.046 4.046 4.070 -0.024 RESID 49 (A): C 179.657 179.657 178.472 1.185 RESID 49 (A): CA 54.844 54.844 54.263 0.581 RESID 49 (A): CB 18.262 18.262 18.678 -0.416 RESID 49 (A): H 8.245 8.245 8.071 0.174 RESID 50 (T): N 104.981 104.981 110.287 -5.306 RESID 50 (T): HA 4.339 4.339 4.447 -0.108 RESID 50 (T): C 175.052 175.052 173.734 1.318 RESID 50 (T): CA 60.154 60.154 60.995 -0.841 RESID 50 (T): CB 69.939 69.939 69.013 0.926 RESID 50 (T): H 6.938 6.938 7.481 -0.543 RESID 51 (K): N 125.564 125.564 119.895 5.669 RESID 51 (K): HA 4.074 4.074 3.697 0.377 RESID 51 (K): C 174.849 174.849 175.489 -0.640 RESID 51 (K): CA 57.218 57.218 57.301 -0.083 RESID 51 (K): CB 30.143 30.143 29.171 0.972 RESID 51 (K): H 7.793 7.793 7.920 -0.127 RESID 52 (T): N 112.674 112.674 114.534 -1.860 RESID 52 (T): HA 5.451 5.451 5.504 -0.053 RESID 52 (T): C 174.765 174.765 173.282 1.483 RESID 52 (T): CA 61.995 61.995 61.284 0.711 RESID 52 (T): CB 71.689 71.689 72.261 -0.572 RESID 52 (T): H 7.301 7.301 7.701 -0.400 RESID 53 (F): N 132.958 132.958 121.523 11.435 RESID 53 (F): HA 5.660 5.660 5.468 0.192 RESID 53 (F): C 174.538 174.538 174.890 -0.352 RESID 53 (F): CA 56.978 56.978 56.774 0.204 RESID 53 (F): CB 42.526 42.526 44.035 -1.509 RESID 53 (F): H 10.394 10.394 9.112 1.282 RESID 54 (T): N 118.915 118.915 117.815 1.100 RESID 54 (T): HA 5.153 5.153 5.063 0.090 RESID 54 (T): C 172.581 172.581 172.466 0.115 RESID 54 (T): CA 61.341 61.341 61.425 -0.084 RESID 54 (T): CB 70.776 70.776 71.778 -1.002 RESID 54 (T): H 9.060 9.060 8.614 0.446 RESID 55 (V): N 125.336 125.336 126.161 -0.825 RESID 55 (V): HA 4.429 4.429 4.260 0.169 RESID 55 (V): C 173.179 173.179 173.463 -0.284 RESID 55 (V): CA 57.851 57.851 59.215 -1.365 RESID 55 (V): CB 32.224 32.224 33.662 -1.438 RESID 55 (V): H 8.151 8.151 8.749 -0.598 RESID 56 (T): N 125.620 125.620 126.173 -0.553 RESID 56 (T): HA 4.625 4.625 4.842 -0.217 RESID 56 (T): C 173.906 173.906 174.182 -0.276 RESID 56 (T): CA 61.253 61.253 61.168 0.085 RESID 56 (T): CB 70.692 70.692 68.423 2.269 RESID 56 (T): H 8.330 8.330 8.677 -0.347 N HA C CA CB H RESID 3 (T): 1.391 0.059 -0.534 -0.167 0.736 -0.185 RESID 4 (Y): 1.693 0.148 -1.186 -1.392 1.340 0.053 RESID 5 (K): 4.203 -0.092 -1.484 0.234 -1.337 0.220 RESID 6 (L): 3.460 -0.143 0.101 -0.405 -3.171 -0.233 RESID 7 (I): 3.249 -0.094 0.371 -0.222 -1.555 0.211 RESID 8 (L): -1.834 0.080 -0.824 -0.249 0.416 -0.434 RESID 9 (N): 3.767 0.270 1.343 -0.996 -0.715 0.418 RESID 10 (G): 4.148 ----- 0.232 0.805 ----- 0.251 RESID 11 (K): 2.882 -0.169 1.699 0.612 -0.309 1.067 RESID 12 (T): 1.590 -0.113 -1.173 -0.004 -1.746 1.177 RESID 13 (L): 5.610 -0.321 -0.815 0.086 -1.534 -0.597 RESID 14 (K): 3.255 0.346 1.319 -1.543 -1.258 -0.240 RESID 15 (G): 2.475 ----- -0.508 -1.094 ----- 0.121 RESID 16 (E): 0.814 0.172 0.052 -0.613 0.076 0.021 RESID 17 (T): 1.894 0.015 -0.601 -0.305 -0.702 0.120 RESID 18 (T): -1.257 0.283 0.732 -0.805 1.480 -0.179 RESID 19 (T): 0.471 -0.081 -1.421 1.017 -0.933 0.163 RESID 20 (E): 0.807 0.548 0.980 -1.174 0.202 -0.622 RESID 21 (A): -1.666 0.066 1.054 0.956 1.292 0.716 RESID 22 (V): -2.855 0.281 -0.164 -1.134 -0.121 -0.199 RESID 23 (D): 1.362 -0.364 -1.165 -0.944 -1.118 -0.535 RESID 24 (A): -0.151 -0.071 0.781 -0.901 -1.330 -0.419 RESID 25 (A): 2.095 -0.042 1.641 -0.143 -0.160 -0.383 RESID 26 (T): 2.754 -0.269 0.048 0.507 -0.680 0.936 RESID 27 (A): 1.670 -0.412 -1.542 -0.190 -0.065 -0.838 RESID 28 (E): 1.386 -0.653 -1.245 -0.190 -0.236 0.152 RESID 29 (K): -0.689 -0.206 1.024 0.426 -0.000 -0.212 RESID 30 (V): 2.443 0.046 1.315 -0.676 0.070 -0.576 RESID 31 (F): 4.227 0.467 0.265 -3.831 -0.411 -0.000 RESID 32 (K): 4.850 0.516 0.390 -0.884 -0.324 0.838 RESID 33 (Q): 2.712 -0.086 -1.491 -0.364 -0.379 -0.702 RESID 34 (Y): 2.050 0.062 1.415 -0.095 -0.107 -0.094 RESID 35 (A): 3.965 -0.248 -0.371 0.779 -0.605 0.178 RESID 36 (N): 2.560 -0.054 2.009 0.886 0.083 -0.453 RESID 37 (D): 4.194 -0.145 -0.545 0.541 -0.889 0.608 RESID 38 (N): 2.184 -0.164 -1.315 0.303 0.558 -0.313 RESID 39 (G): 2.894 ----- 0.254 1.308 ----- 0.145 RESID 40 (V): 1.748 -0.104 -0.179 0.158 0.065 0.130 RESID 41 (D): 2.506 -0.044 -0.760 -1.364 -0.904 0.159 RESID 42 (G): -1.491 ----- -1.211 1.075 ----- -0.161 RESID 43 (E): 0.700 0.190 0.481 -0.052 0.802 0.007 RESID 44 (W): 1.521 -0.073 -0.156 0.566 -0.280 0.516 RESID 45 (T): 1.689 -0.013 -0.104 0.158 0.166 -0.092 RESID 46 (Y): 1.596 0.129 -0.851 -0.599 -0.191 0.078 RESID 47 (D): 1.188 -0.101 -0.819 -1.985 1.537 -0.904 RESID 48 (D): 1.992 0.254 0.113 -1.069 0.798 0.073 RESID 49 (A): 0.310 -0.024 1.185 0.581 -0.416 0.174 RESID 50 (T): -5.306 -0.108 1.318 -0.841 0.926 -0.543 RESID 51 (K): 5.669 0.377 -0.640 -0.083 0.972 -0.127 RESID 52 (T): -1.860 -0.053 1.483 0.711 -0.572 -0.400 RESID 53 (F): 11.435 0.192 -0.352 0.204 -1.509 1.282 RESID 54 (T): 1.100 0.090 0.115 -0.084 -1.002 0.446 RESID 55 (V): -0.825 0.169 -0.284 -1.365 -1.438 -0.598 RESID 56 (T): -0.553 -0.217 -0.276 0.085 2.269 -0.347 DATA CS_STAT_INFO N RMS: 3.133 ppm Count: 55 Average Difference: -1.846 +/- 2.554 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 59 Average Difference: 0.004 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 0.962 ppm Count: 55 Average Difference: 0.018 +/- 0.970 ppm DATA CS_STAT_INFO CA RMS: 0.934 ppm Count: 55 Average Difference: 0.260 +/- 0.906 ppm DATA CS_STAT_INFO CB RMS: 1.025 ppm Count: 50 Average Difference: 0.244 +/- 1.006 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 55 Average Difference: -0.000 +/- 0.493 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.784 113.784 108.213 5.571 RESID 2 (G): C 171.605 171.605 171.612 -0.007 RESID 2 (G): CA 44.309 44.309 44.422 -0.113 RESID 2 (G): H 8.503 8.503 8.108 0.395 RESID 3 (T): N 118.175 118.175 117.180 0.995 RESID 3 (T): HA 4.847 4.847 4.429 0.418 RESID 3 (T): C 174.049 174.049 173.942 0.107 RESID 3 (T): CA 62.606 62.606 62.587 0.019 RESID 3 (T): CB 69.335 69.335 68.610 0.725 RESID 3 (T): H 8.120 8.120 8.078 0.042 RESID 4 (Y): N 128.383 128.383 125.917 2.466 RESID 4 (Y): HA 5.286 5.286 5.295 -0.009 RESID 4 (Y): C 174.343 174.343 175.649 -1.306 RESID 4 (Y): CA 56.604 56.604 57.132 -0.528 RESID 4 (Y): CB 42.726 42.726 41.178 1.548 RESID 4 (Y): H 9.322 9.322 8.915 0.407 RESID 5 (K): N 124.578 124.578 120.268 4.310 RESID 5 (K): HA 5.170 5.170 5.237 -0.067 RESID 5 (K): C 172.719 172.719 174.017 -1.298 RESID 5 (K): CA 54.879 54.879 54.780 0.099 RESID 5 (K): CB 35.767 35.767 37.205 -1.438 RESID 5 (K): H 9.119 9.119 8.669 0.450 RESID 6 (L): N 128.438 128.438 125.739 2.699 RESID 6 (L): HA 4.861 4.861 5.098 -0.237 RESID 6 (L): C 174.539 174.539 174.324 0.215 RESID 6 (L): CA 52.515 52.515 53.253 -0.738 RESID 6 (L): CB 42.445 42.445 45.589 -3.144 RESID 6 (L): H 8.571 8.571 8.849 -0.278 RESID 7 (I): N 128.107 128.107 126.278 1.829 RESID 7 (I): HA 4.248 4.248 4.479 -0.231 RESID 7 (I): C 174.648 174.648 174.427 0.221 RESID 7 (I): CA 60.133 60.133 60.263 -0.130 RESID 7 (I): CB 37.871 37.871 38.972 -1.101 RESID 7 (I): H 9.061 9.061 8.891 0.170 RESID 8 (L): N 127.513 127.513 129.390 -1.877 RESID 8 (L): HA 4.405 4.405 4.371 0.034 RESID 8 (L): C 174.761 174.761 175.699 -0.938 RESID 8 (L): CA 54.269 54.269 54.347 -0.078 RESID 8 (L): CB 41.895 41.895 41.778 0.117 RESID 8 (L): H 8.677 8.677 8.968 -0.291 RESID 9 (N): N 128.294 128.294 124.467 3.827 RESID 9 (N): HA 5.232 5.232 4.996 0.236 RESID 9 (N): C 175.764 175.764 174.576 1.188 RESID 9 (N): CA 50.764 50.764 51.718 -0.954 RESID 9 (N): CB 37.628 37.628 38.458 -0.830 RESID 9 (N): H 8.882 8.882 8.836 0.046 RESID 10 (G): N 111.495 111.495 108.118 3.377 RESID 10 (G): C 173.460 173.460 174.322 -0.862 RESID 10 (G): CA 44.610 44.610 44.016 0.594 RESID 10 (G): H 7.891 7.891 7.941 -0.050 RESID 11 (K): N 122.984 122.984 121.973 1.011 RESID 11 (K): HA 4.013 4.013 4.156 -0.143 RESID 11 (K): C 178.927 178.927 177.244 1.683 RESID 11 (K): CA 58.952 58.952 58.084 0.868 RESID 11 (K): CB 32.461 32.461 31.988 0.473 RESID 11 (K): H 9.480 9.480 8.669 0.811 RESID 12 (T): N 110.265 110.265 108.123 2.142 RESID 12 (T): HA 4.339 4.339 4.444 -0.105 RESID 12 (T): C 173.729 173.729 174.223 -0.494 RESID 12 (T): CA 61.658 61.658 61.630 0.028 RESID 12 (T): CB 69.583 69.583 70.860 -1.277 RESID 12 (T): H 8.793 8.793 7.821 0.973 RESID 13 (L): N 127.370 127.370 121.689 5.681 RESID 13 (L): HA 4.410 4.410 4.640 -0.230 RESID 13 (L): C 173.266 173.266 174.118 -0.852 RESID 13 (L): CA 54.964 54.964 54.757 0.207 RESID 13 (L): CB 43.175 43.175 45.218 -2.043 RESID 13 (L): H 7.334 7.334 7.911 -0.577 RESID 14 (K): N 125.672 125.672 122.841 2.831 RESID 14 (K): HA 5.119 5.119 5.085 0.034 RESID 14 (K): C 176.389 176.389 175.390 0.999 RESID 14 (K): CA 53.488 53.488 54.830 -1.342 RESID 14 (K): CB 34.608 34.608 35.453 -0.845 RESID 14 (K): H 8.099 8.099 8.280 -0.181 RESID 15 (G): N 111.175 111.175 108.412 2.763 RESID 15 (G): C 171.249 171.249 171.962 -0.713 RESID 15 (G): CA 44.939 44.939 45.637 -0.698 RESID 15 (G): H 8.389 8.389 8.505 -0.116 RESID 16 (E): N 120.505 120.505 119.458 1.047 RESID 16 (E): HA 5.555 5.555 5.467 0.088 RESID 16 (E): C 175.207 175.207 175.301 -0.094 RESID 16 (E): CA 54.559 54.559 55.502 -0.943 RESID 16 (E): CB 33.709 33.709 33.696 0.013 RESID 16 (E): H 8.386 8.386 8.356 0.030 RESID 17 (T): N 117.606 117.606 116.812 0.794 RESID 17 (T): HA 4.676 4.676 4.732 -0.056 RESID 17 (T): C 171.917 171.917 172.368 -0.451 RESID 17 (T): CA 60.430 60.430 60.525 -0.095 RESID 17 (T): CB 69.220 69.220 69.870 -0.650 RESID 17 (T): H 8.668 8.668 8.923 -0.255 RESID 18 (T): N 113.479 113.479 114.827 -1.348 RESID 18 (T): HA 5.815 5.815 5.401 0.414 RESID 18 (T): C 174.014 174.014 173.251 0.763 RESID 18 (T): CA 59.603 59.603 60.383 -0.780 RESID 18 (T): CB 73.088 73.088 71.878 1.210 RESID 18 (T): H 7.996 7.996 8.220 -0.224 RESID 19 (T): N 116.681 116.681 116.696 -0.015 RESID 19 (T): HA 4.649 4.649 4.604 0.045 RESID 19 (T): C 171.167 171.167 172.727 -1.560 RESID 19 (T): CA 62.188 62.188 61.188 1.000 RESID 19 (T): CB 69.872 69.872 70.927 -1.055 RESID 19 (T): H 9.066 9.066 8.871 0.195 RESID 20 (E): N 126.457 126.457 128.229 -1.772 RESID 20 (E): HA 5.554 5.554 4.998 0.556 RESID 20 (E): C 176.357 176.357 175.677 0.680 RESID 20 (E): CA 54.542 54.542 55.997 -1.455 RESID 20 (E): CB 30.996 30.996 29.576 1.420 RESID 20 (E): H 7.960 7.960 8.666 -0.706 RESID 21 (A): N 126.807 126.807 129.318 -2.511 RESID 21 (A): HA 4.836 4.836 4.714 0.122 RESID 21 (A): C 177.348 177.348 176.899 0.449 RESID 21 (A): CA 51.360 51.360 50.476 0.884 RESID 21 (A): CB 23.609 23.609 21.832 1.777 RESID 21 (A): H 9.244 9.244 8.286 0.958 RESID 22 (V): N 117.285 117.285 120.619 -3.334 RESID 22 (V): HA 4.191 4.191 3.931 0.260 RESID 22 (V): C 174.710 174.710 175.141 -0.431 RESID 22 (V): CA 63.252 63.252 64.336 -1.084 RESID 22 (V): CB 32.019 32.019 32.228 -0.209 RESID 22 (V): H 8.552 8.552 8.671 -0.119 RESID 23 (D): N 116.261 116.261 113.634 2.627 RESID 23 (D): HA 4.595 4.595 4.776 -0.181 RESID 23 (D): C 174.498 174.498 175.652 -1.154 RESID 23 (D): CA 52.285 52.285 53.085 -0.800 RESID 23 (D): CB 41.722 41.722 42.656 -0.934 RESID 23 (D): H 7.240 7.240 7.784 -0.544 RESID 24 (A): N 122.884 122.884 123.521 -0.637 RESID 24 (A): HA 3.375 3.375 3.599 -0.224 RESID 24 (A): C 179.088 179.088 178.380 0.708 RESID 24 (A): CA 54.461 54.461 55.359 -0.898 RESID 24 (A): CB 17.338 17.338 18.599 -1.261 RESID 24 (A): H 8.343 8.343 8.600 -0.257 RESID 25 (A): N 122.133 122.133 120.811 1.322 RESID 25 (A): HA 3.913 3.913 3.944 -0.031 RESID 25 (A): C 180.786 180.786 179.016 1.770 RESID 25 (A): CA 54.583 54.583 55.049 -0.466 RESID 25 (A): CB 17.785 17.785 17.934 -0.149 RESID 25 (A): H 8.016 8.016 8.237 -0.221 RESID 26 (T): N 118.229 118.229 115.437 2.792 RESID 26 (T): HA 3.646 3.646 3.878 -0.232 RESID 26 (T): C 176.033 176.033 176.564 -0.531 RESID 26 (T): CA 66.682 66.682 66.014 0.668 RESID 26 (T): CB 67.741 67.741 68.489 -0.748 RESID 26 (T): H 8.287 8.287 7.934 0.353 RESID 27 (A): N 125.565 125.565 123.911 1.654 RESID 27 (A): HA 3.037 3.037 3.687 -0.650 RESID 27 (A): C 177.035 177.035 178.869 -1.834 RESID 27 (A): CA 54.653 54.653 54.987 -0.334 RESID 27 (A): CB 17.244 17.244 17.624 -0.380 RESID 27 (A): H 7.025 7.025 8.160 -1.135 RESID 28 (E): N 118.532 118.532 118.698 -0.166 RESID 28 (E): HA 2.574 2.574 3.500 -0.926 RESID 28 (E): C 177.249 177.249 178.706 -1.457 RESID 28 (E): CA 59.465 59.465 59.499 -0.034 RESID 28 (E): CB 29.046 29.046 29.226 -0.180 RESID 28 (E): H 8.355 8.355 8.249 0.106 RESID 29 (K): N 118.398 118.398 119.299 -0.901 RESID 29 (K): HA 3.672 3.672 3.871 -0.199 RESID 29 (K): C 179.920 179.920 179.150 0.770 RESID 29 (K): CA 59.574 59.574 59.382 0.192 RESID 29 (K): CB 32.200 32.200 32.386 -0.186 RESID 29 (K): H 6.909 6.909 7.924 -1.015 RESID 30 (V): N 122.487 122.487 119.994 2.493 RESID 30 (V): HA 3.570 3.570 3.646 -0.076 RESID 30 (V): C 179.706 179.706 178.355 1.351 RESID 30 (V): CA 65.767 65.767 66.527 -0.760 RESID 30 (V): CB 31.583 31.583 31.164 0.419 RESID 30 (V): H 7.234 7.234 7.757 -0.523 RESID 31 (F): N 122.583 122.583 118.939 3.644 RESID 31 (F): HA 4.729 4.729 4.283 0.446 RESID 31 (F): C 178.275 178.275 178.148 0.127 RESID 31 (F): CA 56.017 56.017 61.039 -5.022 RESID 31 (F): CB 37.205 37.205 37.686 -0.481 RESID 31 (F): H 8.433 8.433 8.563 -0.130 RESID 32 (K): N 124.870 124.870 119.819 5.051 RESID 32 (K): HA 4.120 4.120 3.797 0.323 RESID 32 (K): C 179.473 179.473 179.034 0.439 RESID 32 (K): CA 59.602 59.602 60.450 -0.848 RESID 32 (K): CB 31.416 31.416 31.794 -0.379 RESID 32 (K): H 9.111 9.111 8.457 0.654 RESID 33 (Q): N 121.397 121.397 119.132 2.265 RESID 33 (Q): HA 4.000 4.000 4.070 -0.070 RESID 33 (Q): C 177.006 177.006 178.603 -1.597 RESID 33 (Q): CA 58.446 58.446 58.576 -0.130 RESID 33 (Q): CB 28.050 28.050 28.199 -0.149 RESID 33 (Q): H 7.365 7.365 7.969 -0.604 RESID 34 (Y): N 122.884 122.884 121.228 1.656 RESID 34 (Y): HA 4.215 4.215 4.161 0.054 RESID 34 (Y): C 178.925 178.925 177.501 1.424 RESID 34 (Y): CA 61.675 61.675 61.607 0.068 RESID 34 (Y): CB 38.476 38.476 38.702 -0.226 RESID 34 (Y): H 8.214 8.214 8.353 -0.139 RESID 35 (A): N 124.451 124.451 120.578 3.873 RESID 35 (A): HA 3.764 3.764 3.930 -0.166 RESID 35 (A): C 179.253 179.253 179.632 -0.379 RESID 35 (A): CA 56.086 56.086 55.407 0.679 RESID 35 (A): CB 17.772 17.772 18.309 -0.537 RESID 35 (A): H 9.179 9.179 9.091 0.088 RESID 36 (N): N 119.417 119.417 116.797 2.620 RESID 36 (N): HA 4.398 4.398 4.493 -0.095 RESID 36 (N): C 179.283 179.283 177.983 1.300 RESID 36 (N): CA 56.772 56.772 55.945 0.827 RESID 36 (N): CB 38.714 38.714 38.579 0.135 RESID 36 (N): H 8.179 8.179 8.589 -0.410 RESID 37 (D): N 123.269 123.269 120.097 3.172 RESID 37 (D): HA 4.307 4.307 4.458 -0.151 RESID 37 (D): C 177.086 177.086 177.304 -0.218 RESID 37 (D): CA 56.751 56.751 56.214 0.537 RESID 37 (D): CB 39.832 39.832 40.756 -0.924 RESID 37 (D): H 8.909 8.909 8.178 0.731 RESID 38 (N): N 117.244 117.244 114.337 2.907 RESID 38 (N): HA 4.541 4.541 4.765 -0.224 RESID 38 (N): C 173.947 173.947 175.473 -1.526 RESID 38 (N): CA 53.606 53.606 53.050 0.556 RESID 38 (N): CB 39.856 39.856 39.515 0.341 RESID 38 (N): H 7.353 7.353 7.551 -0.198 RESID 39 (G): N 110.019 110.019 107.993 2.026 RESID 39 (G): C 174.061 174.061 173.918 0.143 RESID 39 (G): CA 46.675 46.675 45.436 1.239 RESID 39 (G): H 7.757 7.757 7.852 -0.095 RESID 40 (V): N 122.785 122.785 120.665 2.120 RESID 40 (V): HA 4.120 4.120 4.178 -0.058 RESID 40 (V): C 173.844 173.844 174.776 -0.932 RESID 40 (V): CA 61.669 61.669 61.674 -0.005 RESID 40 (V): CB 33.131 33.131 33.357 -0.226 RESID 40 (V): H 8.053 8.053 7.877 0.176 RESID 41 (D): N 129.873 129.873 127.593 2.280 RESID 41 (D): HA 4.850 4.850 4.916 -0.066 RESID 41 (D): C 174.404 174.404 175.453 -1.049 RESID 41 (D): CA 52.471 52.471 53.678 -1.207 RESID 41 (D): CB 42.748 42.748 43.176 -0.428 RESID 41 (D): H 8.613 8.613 8.401 0.212 RESID 42 (G): N 109.027 109.027 110.979 -1.952 RESID 42 (G): C 171.956 171.956 173.215 -1.259 RESID 42 (G): CA 45.188 45.188 44.361 0.827 RESID 42 (G): H 7.709 7.709 7.934 -0.225 RESID 43 (E): N 122.515 122.515 121.873 0.642 RESID 43 (E): HA 4.651 4.651 4.519 0.132 RESID 43 (E): C 176.951 176.951 176.235 0.716 RESID 43 (E): CA 55.444 55.444 55.395 0.049 RESID 43 (E): CB 31.302 31.302 30.720 0.582 RESID 43 (E): H 8.128 8.128 8.251 -0.123 RESID 44 (W): N 130.281 130.281 128.223 2.058 RESID 44 (W): HA 5.315 5.315 5.344 -0.029 RESID 44 (W): C 176.970 176.970 177.114 -0.144 RESID 44 (W): CA 57.712 57.712 56.885 0.827 RESID 44 (W): CB 30.175 30.175 30.543 -0.368 RESID 44 (W): H 9.332 9.332 8.841 0.491 RESID 45 (T): N 116.562 116.562 113.003 3.559 RESID 45 (T): HA 4.778 4.778 4.769 0.009 RESID 45 (T): C 172.631 172.631 172.746 -0.115 RESID 45 (T): CA 60.375 60.375 60.135 0.240 RESID 45 (T): CB 72.084 72.084 71.486 0.598 RESID 45 (T): H 9.248 9.248 9.197 0.051 RESID 46 (Y): N 122.368 122.368 119.786 2.582 RESID 46 (Y): HA 4.957 4.957 5.026 -0.069 RESID 46 (Y): C 173.219 173.219 173.971 -0.752 RESID 46 (Y): CA 56.658 56.658 57.618 -0.960 RESID 46 (Y): CB 41.372 41.372 41.764 -0.391 RESID 46 (Y): H 8.547 8.547 8.402 0.145 RESID 47 (D): N 130.300 130.300 128.734 1.566 RESID 47 (D): HA 4.555 4.555 4.697 -0.142 RESID 47 (D): C 174.472 174.472 175.423 -0.951 RESID 47 (D): CA 51.645 51.645 52.930 -1.285 RESID 47 (D): CB 42.778 42.778 40.858 1.920 RESID 47 (D): H 7.651 7.651 8.721 -1.070 RESID 48 (D): N 126.643 126.643 125.126 1.517 RESID 48 (D): HA 4.007 4.007 3.773 0.234 RESID 48 (D): C 177.982 177.982 177.804 0.178 RESID 48 (D): CA 56.098 56.098 57.261 -1.163 RESID 48 (D): CB 41.645 41.645 40.803 0.842 RESID 48 (D): H 8.464 8.464 8.299 0.165 RESID 49 (A): N 121.761 121.761 121.650 0.111 RESID 49 (A): HA 4.046 4.046 4.092 -0.046 RESID 49 (A): C 179.657 179.657 178.621 1.036 RESID 49 (A): CA 54.844 54.844 54.386 0.459 RESID 49 (A): CB 18.262 18.262 18.607 -0.345 RESID 49 (A): H 8.245 8.245 8.101 0.144 RESID 50 (T): N 104.981 104.981 110.552 -5.571 RESID 50 (T): HA 4.339 4.339 4.380 -0.041 RESID 50 (T): C 175.052 175.052 173.312 1.740 RESID 50 (T): CA 60.154 60.154 61.541 -1.387 RESID 50 (T): CB 69.939 69.939 69.420 0.519 RESID 50 (T): H 6.938 6.938 7.409 -0.471 RESID 51 (K): N 125.564 125.564 120.349 5.215 RESID 51 (K): HA 4.074 4.074 3.967 0.107 RESID 51 (K): C 174.849 174.849 175.571 -0.722 RESID 51 (K): CA 57.218 57.218 57.458 -0.240 RESID 51 (K): CB 30.143 30.143 29.720 0.423 RESID 51 (K): H 7.793 7.793 7.770 0.023 RESID 52 (T): N 112.674 112.674 114.932 -2.258 RESID 52 (T): HA 5.451 5.451 5.345 0.106 RESID 52 (T): C 174.765 174.765 173.401 1.364 RESID 52 (T): CA 61.995 61.995 61.610 0.385 RESID 52 (T): CB 71.689 71.689 72.286 -0.597 RESID 52 (T): H 7.301 7.301 7.757 -0.456 RESID 53 (F): N 132.958 132.958 124.299 8.659 RESID 53 (F): HA 5.660 5.660 5.311 0.349 RESID 53 (F): C 174.538 174.538 175.540 -1.002 RESID 53 (F): CA 56.978 56.978 56.831 0.147 RESID 53 (F): CB 42.526 42.526 42.459 0.067 RESID 53 (F): H 10.394 10.394 9.367 1.027 RESID 54 (T): N 118.915 118.915 116.936 1.979 RESID 54 (T): HA 5.153 5.153 5.012 0.141 RESID 54 (T): C 172.581 172.581 172.657 -0.076 RESID 54 (T): CA 61.341 61.341 61.739 -0.398 RESID 54 (T): CB 70.776 70.776 71.577 -0.801 RESID 54 (T): H 9.060 9.060 8.655 0.405 RESID 55 (V): N 125.336 125.336 126.664 -1.328 RESID 55 (V): HA 4.429 4.429 4.455 -0.026 RESID 55 (V): C 173.179 173.179 173.398 -0.219 RESID 55 (V): CA 57.851 57.851 58.991 -1.140 RESID 55 (V): CB 32.224 32.224 33.170 -0.946 RESID 55 (V): H 8.151 8.151 8.824 -0.673 RESID 56 (T): N 125.620 125.620 125.448 0.172 RESID 56 (T): HA 4.625 4.625 4.940 -0.315 RESID 56 (T): C 173.906 173.906 174.135 -0.229 RESID 56 (T): CA 61.253 61.253 61.401 -0.148 RESID 56 (T): CB 70.692 70.692 68.862 1.830 RESID 56 (T): H 8.330 8.330 8.632 -0.302 N HA C CA CB H RESID 3 (T): 0.995 0.418 0.107 0.019 0.725 0.042 RESID 4 (Y): 2.466 -0.009 -1.306 -0.528 1.548 0.407 RESID 5 (K): 4.310 -0.067 -1.298 0.099 -1.438 0.450 RESID 6 (L): 2.699 -0.237 0.215 -0.738 -3.144 -0.278 RESID 7 (I): 1.829 -0.231 0.221 -0.130 -1.101 0.170 RESID 8 (L): -1.877 0.034 -0.938 -0.078 0.117 -0.291 RESID 9 (N): 3.827 0.236 1.188 -0.954 -0.830 0.046 RESID 10 (G): 3.377 ----- -0.862 0.594 ----- -0.050 RESID 11 (K): 1.011 -0.143 1.683 0.868 0.473 0.811 RESID 12 (T): 2.142 -0.105 -0.494 0.028 -1.277 0.973 RESID 13 (L): 5.681 -0.230 -0.852 0.207 -2.043 -0.577 RESID 14 (K): 2.831 0.034 0.999 -1.342 -0.845 -0.181 RESID 15 (G): 2.763 ----- -0.713 -0.698 ----- -0.116 RESID 16 (E): 1.047 0.088 -0.094 -0.943 0.013 0.030 RESID 17 (T): 0.794 -0.056 -0.451 -0.095 -0.650 -0.255 RESID 18 (T): -1.348 0.414 0.763 -0.780 1.210 -0.224 RESID 19 (T): -0.015 0.045 -1.560 1.000 -1.055 0.195 RESID 20 (E): -1.772 0.556 0.680 -1.455 1.420 -0.706 RESID 21 (A): -2.511 0.122 0.449 0.884 1.777 0.958 RESID 22 (V): -3.334 0.260 -0.431 -1.084 -0.209 -0.119 RESID 23 (D): 2.627 -0.181 -1.154 -0.800 -0.934 -0.544 RESID 24 (A): -0.637 -0.224 0.708 -0.898 -1.261 -0.257 RESID 25 (A): 1.322 -0.031 1.770 -0.466 -0.149 -0.221 RESID 26 (T): 2.792 -0.232 -0.531 0.668 -0.748 0.353 RESID 27 (A): 1.654 -0.650 -1.834 -0.334 -0.380 -1.135 RESID 28 (E): -0.166 -0.926 -1.457 -0.034 -0.180 0.106 RESID 29 (K): -0.901 -0.199 0.770 0.192 -0.186 -1.015 RESID 30 (V): 2.493 -0.076 1.351 -0.760 0.419 -0.523 RESID 31 (F): 3.644 0.446 0.127 -5.022 -0.481 -0.130 RESID 32 (K): 5.051 0.323 0.439 -0.848 -0.379 0.654 RESID 33 (Q): 2.265 -0.070 -1.597 -0.130 -0.149 -0.604 RESID 34 (Y): 1.656 0.054 1.424 0.068 -0.226 -0.139 RESID 35 (A): 3.873 -0.166 -0.379 0.679 -0.537 0.088 RESID 36 (N): 2.620 -0.095 1.300 0.827 0.135 -0.410 RESID 37 (D): 3.172 -0.151 -0.218 0.537 -0.924 0.731 RESID 38 (N): 2.907 -0.224 -1.526 0.556 0.341 -0.198 RESID 39 (G): 2.026 ----- 0.143 1.239 ----- -0.095 RESID 40 (V): 2.120 -0.058 -0.932 -0.005 -0.226 0.176 RESID 41 (D): 2.280 -0.066 -1.049 -1.207 -0.428 0.212 RESID 42 (G): -1.952 ----- -1.259 0.827 ----- -0.225 RESID 43 (E): 0.642 0.132 0.716 0.049 0.582 -0.123 RESID 44 (W): 2.058 -0.029 -0.144 0.827 -0.368 0.491 RESID 45 (T): 3.559 0.009 -0.115 0.240 0.598 0.051 RESID 46 (Y): 2.582 -0.069 -0.752 -0.960 -0.391 0.145 RESID 47 (D): 1.566 -0.142 -0.951 -1.285 1.920 -1.070 RESID 48 (D): 1.517 0.234 0.178 -1.163 0.842 0.165 RESID 49 (A): 0.111 -0.046 1.036 0.459 -0.345 0.144 RESID 50 (T): -5.571 -0.041 1.740 -1.387 0.519 -0.471 RESID 51 (K): 5.215 0.107 -0.722 -0.240 0.423 0.023 RESID 52 (T): -2.258 0.106 1.364 0.385 -0.597 -0.456 RESID 53 (F): 8.659 0.349 -1.002 0.147 0.067 1.027 RESID 54 (T): 1.979 0.141 -0.076 -0.398 -0.801 0.405 RESID 55 (V): -1.328 -0.026 -0.219 -1.140 -0.946 -0.673 RESID 56 (T): 0.172 -0.315 -0.229 -0.148 1.830 -0.302 DATA CS_STAT_INFO N RMS: 2.950 ppm Count: 55 Average Difference: -1.604 +/- 2.498 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 59 Average Difference: 0.019 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 0.966 ppm Count: 55 Average Difference: 0.105 +/- 0.969 ppm DATA CS_STAT_INFO CA RMS: 0.996 ppm Count: 55 Average Difference: 0.268 +/- 0.968 ppm DATA CS_STAT_INFO CB RMS: 0.983 ppm Count: 50 Average Difference: 0.165 +/- 0.979 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 55 Average Difference: 0.039 +/- 0.485 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.784 113.784 107.997 5.787 RESID 2 (G): C 171.605 171.605 172.307 -0.702 RESID 2 (G): CA 44.309 44.309 44.720 -0.411 RESID 2 (G): H 8.503 8.503 8.191 0.312 RESID 3 (T): N 118.175 118.175 117.083 1.092 RESID 3 (T): HA 4.847 4.847 4.733 0.114 RESID 3 (T): C 174.049 174.049 174.496 -0.447 RESID 3 (T): CA 62.606 62.606 62.877 -0.271 RESID 3 (T): CB 69.335 69.335 68.376 0.959 RESID 3 (T): H 8.120 8.120 8.296 -0.176 RESID 4 (Y): N 128.383 128.383 127.228 1.155 RESID 4 (Y): HA 5.286 5.286 5.073 0.213 RESID 4 (Y): C 174.343 174.343 175.485 -1.142 RESID 4 (Y): CA 56.604 56.604 58.128 -1.524 RESID 4 (Y): CB 42.726 42.726 41.625 1.101 RESID 4 (Y): H 9.322 9.322 9.339 -0.017 RESID 5 (K): N 124.578 124.578 120.484 4.094 RESID 5 (K): HA 5.170 5.170 5.258 -0.088 RESID 5 (K): C 172.719 172.719 174.219 -1.500 RESID 5 (K): CA 54.879 54.879 54.727 0.152 RESID 5 (K): CB 35.767 35.767 37.148 -1.381 RESID 5 (K): H 9.119 9.119 8.908 0.211 RESID 6 (L): N 128.438 128.438 124.665 3.773 RESID 6 (L): HA 4.861 4.861 4.922 -0.061 RESID 6 (L): C 174.539 174.539 174.489 0.050 RESID 6 (L): CA 52.515 52.515 52.958 -0.443 RESID 6 (L): CB 42.445 42.445 45.642 -3.197 RESID 6 (L): H 8.571 8.571 8.800 -0.229 RESID 7 (I): N 128.107 128.107 124.537 3.570 RESID 7 (I): HA 4.248 4.248 4.351 -0.103 RESID 7 (I): C 174.648 174.648 174.210 0.438 RESID 7 (I): CA 60.133 60.133 60.354 -0.221 RESID 7 (I): CB 37.871 37.871 39.724 -1.853 RESID 7 (I): H 9.061 9.061 8.651 0.410 RESID 8 (L): N 127.513 127.513 129.152 -1.639 RESID 8 (L): HA 4.405 4.405 4.378 0.027 RESID 8 (L): C 174.761 174.761 175.570 -0.809 RESID 8 (L): CA 54.269 54.269 54.272 -0.003 RESID 8 (L): CB 41.895 41.895 41.604 0.291 RESID 8 (L): H 8.677 8.677 8.960 -0.283 RESID 9 (N): N 128.294 128.294 124.507 3.787 RESID 9 (N): HA 5.232 5.232 4.984 0.248 RESID 9 (N): C 175.764 175.764 174.471 1.293 RESID 9 (N): CA 50.764 50.764 51.665 -0.901 RESID 9 (N): CB 37.628 37.628 38.224 -0.596 RESID 9 (N): H 8.882 8.882 8.505 0.377 RESID 10 (G): N 111.495 111.495 107.571 3.924 RESID 10 (G): C 173.460 173.460 173.272 0.188 RESID 10 (G): CA 44.610 44.610 43.894 0.716 RESID 10 (G): H 7.891 7.891 7.746 0.145 RESID 11 (K): N 122.984 122.984 120.854 2.130 RESID 11 (K): HA 4.013 4.013 4.219 -0.206 RESID 11 (K): C 178.927 178.927 177.240 1.687 RESID 11 (K): CA 58.952 58.952 58.164 0.787 RESID 11 (K): CB 32.461 32.461 32.732 -0.271 RESID 11 (K): H 9.480 9.480 8.468 1.012 RESID 12 (T): N 110.265 110.265 110.814 -0.549 RESID 12 (T): HA 4.339 4.339 4.447 -0.108 RESID 12 (T): C 173.729 173.729 174.478 -0.749 RESID 12 (T): CA 61.658 61.658 62.395 -0.737 RESID 12 (T): CB 69.583 69.583 70.884 -1.301 RESID 12 (T): H 8.793 8.793 7.639 1.154 RESID 13 (L): N 127.370 127.370 120.843 6.527 RESID 13 (L): HA 4.410 4.410 4.714 -0.304 RESID 13 (L): C 173.266 173.266 174.187 -0.921 RESID 13 (L): CA 54.964 54.964 54.431 0.533 RESID 13 (L): CB 43.175 43.175 45.340 -2.165 RESID 13 (L): H 7.334 7.334 7.961 -0.627 RESID 14 (K): N 125.672 125.672 121.084 4.588 RESID 14 (K): HA 5.119 5.119 5.025 0.094 RESID 14 (K): C 176.389 176.389 175.333 1.056 RESID 14 (K): CA 53.488 53.488 54.940 -1.452 RESID 14 (K): CB 34.608 34.608 35.590 -0.982 RESID 14 (K): H 8.099 8.099 8.241 -0.142 RESID 15 (G): N 111.175 111.175 108.338 2.837 RESID 15 (G): C 171.249 171.249 171.872 -0.623 RESID 15 (G): CA 44.939 44.939 45.678 -0.739 RESID 15 (G): H 8.389 8.389 8.368 0.021 RESID 16 (E): N 120.505 120.505 119.149 1.356 RESID 16 (E): HA 5.555 5.555 5.140 0.415 RESID 16 (E): C 175.207 175.207 174.586 0.621 RESID 16 (E): CA 54.559 54.559 55.417 -0.858 RESID 16 (E): CB 33.709 33.709 33.849 -0.140 RESID 16 (E): H 8.386 8.386 8.458 -0.072 RESID 17 (T): N 117.606 117.606 114.753 2.853 RESID 17 (T): HA 4.676 4.676 4.666 0.010 RESID 17 (T): C 171.917 171.917 172.038 -0.121 RESID 17 (T): CA 60.430 60.430 60.908 -0.478 RESID 17 (T): CB 69.220 69.220 70.294 -1.074 RESID 17 (T): H 8.668 8.668 8.600 0.068 RESID 18 (T): N 113.479 113.479 114.923 -1.444 RESID 18 (T): HA 5.815 5.815 5.601 0.214 RESID 18 (T): C 174.014 174.014 173.380 0.634 RESID 18 (T): CA 59.603 59.603 60.735 -1.132 RESID 18 (T): CB 73.088 73.088 72.130 0.958 RESID 18 (T): H 7.996 7.996 8.258 -0.262 RESID 19 (T): N 116.681 116.681 116.082 0.599 RESID 19 (T): HA 4.649 4.649 4.725 -0.076 RESID 19 (T): C 171.167 171.167 172.620 -1.453 RESID 19 (T): CA 62.188 62.188 61.066 1.122 RESID 19 (T): CB 69.872 69.872 70.731 -0.859 RESID 19 (T): H 9.066 9.066 8.880 0.186 RESID 20 (E): N 126.457 126.457 125.697 0.760 RESID 20 (E): HA 5.554 5.554 4.981 0.573 RESID 20 (E): C 176.357 176.357 175.377 0.980 RESID 20 (E): CA 54.542 54.542 55.719 -1.177 RESID 20 (E): CB 30.996 30.996 30.728 0.268 RESID 20 (E): H 7.960 7.960 8.576 -0.616 RESID 21 (A): N 126.807 126.807 128.554 -1.747 RESID 21 (A): HA 4.836 4.836 4.780 0.056 RESID 21 (A): C 177.348 177.348 176.225 1.123 RESID 21 (A): CA 51.360 51.360 50.452 0.908 RESID 21 (A): CB 23.609 23.609 22.174 1.435 RESID 21 (A): H 9.244 9.244 8.550 0.694 RESID 22 (V): N 117.285 117.285 120.129 -2.844 RESID 22 (V): HA 4.191 4.191 3.933 0.258 RESID 22 (V): C 174.710 174.710 175.167 -0.457 RESID 22 (V): CA 63.252 63.252 64.207 -0.954 RESID 22 (V): CB 32.019 32.019 32.207 -0.188 RESID 22 (V): H 8.552 8.552 8.806 -0.254 RESID 23 (D): N 116.261 116.261 116.036 0.225 RESID 23 (D): HA 4.595 4.595 4.929 -0.334 RESID 23 (D): C 174.498 174.498 176.181 -1.683 RESID 23 (D): CA 52.285 52.285 53.311 -1.026 RESID 23 (D): CB 41.722 41.722 43.035 -1.313 RESID 23 (D): H 7.240 7.240 7.348 -0.108 RESID 24 (A): N 122.884 122.884 123.619 -0.735 RESID 24 (A): HA 3.375 3.375 3.829 -0.454 RESID 24 (A): C 179.088 179.088 178.534 0.554 RESID 24 (A): CA 54.461 54.461 55.448 -0.987 RESID 24 (A): CB 17.338 17.338 18.617 -1.280 RESID 24 (A): H 8.343 8.343 8.755 -0.412 RESID 25 (A): N 122.133 122.133 120.675 1.458 RESID 25 (A): HA 3.913 3.913 3.916 -0.003 RESID 25 (A): C 180.786 180.786 179.294 1.492 RESID 25 (A): CA 54.583 54.583 55.002 -0.419 RESID 25 (A): CB 17.785 17.785 17.700 0.085 RESID 25 (A): H 8.016 8.016 8.390 -0.374 RESID 26 (T): N 118.229 118.229 115.651 2.578 RESID 26 (T): HA 3.646 3.646 3.797 -0.151 RESID 26 (T): C 176.033 176.033 176.380 -0.347 RESID 26 (T): CA 66.682 66.682 66.015 0.667 RESID 26 (T): CB 67.741 67.741 68.204 -0.463 RESID 26 (T): H 8.287 8.287 7.402 0.885 RESID 27 (A): N 125.565 125.565 123.439 2.126 RESID 27 (A): HA 3.037 3.037 3.451 -0.414 RESID 27 (A): C 177.035 177.035 178.828 -1.793 RESID 27 (A): CA 54.653 54.653 54.945 -0.292 RESID 27 (A): CB 17.244 17.244 17.164 0.080 RESID 27 (A): H 7.025 7.025 7.699 -0.674 RESID 28 (E): N 118.532 118.532 117.744 0.788 RESID 28 (E): HA 2.574 2.574 3.228 -0.654 RESID 28 (E): C 177.249 177.249 178.801 -1.552 RESID 28 (E): CA 59.465 59.465 59.135 0.330 RESID 28 (E): CB 29.046 29.046 29.282 -0.236 RESID 28 (E): H 8.355 8.355 8.055 0.300 RESID 29 (K): N 118.398 118.398 119.698 -1.300 RESID 29 (K): HA 3.672 3.672 3.888 -0.216 RESID 29 (K): C 179.920 179.920 178.905 1.015 RESID 29 (K): CA 59.574 59.574 59.359 0.215 RESID 29 (K): CB 32.200 32.200 32.478 -0.278 RESID 29 (K): H 6.909 6.909 7.405 -0.496 RESID 30 (V): N 122.487 122.487 120.270 2.217 RESID 30 (V): HA 3.570 3.570 3.524 0.046 RESID 30 (V): C 179.706 179.706 178.422 1.284 RESID 30 (V): CA 65.767 65.767 66.539 -0.772 RESID 30 (V): CB 31.583 31.583 31.534 0.049 RESID 30 (V): H 7.234 7.234 8.025 -0.791 RESID 31 (F): N 122.583 122.583 118.065 4.518 RESID 31 (F): HA 4.729 4.729 4.280 0.449 RESID 31 (F): C 178.275 178.275 177.938 0.337 RESID 31 (F): CA 56.017 56.017 59.658 -3.641 RESID 31 (F): CB 37.205 37.205 37.615 -0.410 RESID 31 (F): H 8.433 8.433 8.329 0.104 RESID 32 (K): N 124.870 124.870 120.170 4.700 RESID 32 (K): HA 4.120 4.120 3.543 0.577 RESID 32 (K): C 179.473 179.473 179.027 0.446 RESID 32 (K): CA 59.602 59.602 60.374 -0.772 RESID 32 (K): CB 31.416 31.416 31.692 -0.276 RESID 32 (K): H 9.111 9.111 8.026 1.085 RESID 33 (Q): N 121.397 121.397 118.733 2.664 RESID 33 (Q): HA 4.000 4.000 4.061 -0.061 RESID 33 (Q): C 177.006 177.006 178.484 -1.478 RESID 33 (Q): CA 58.446 58.446 58.837 -0.391 RESID 33 (Q): CB 28.050 28.050 28.384 -0.334 RESID 33 (Q): H 7.365 7.365 8.236 -0.871 RESID 34 (Y): N 122.884 122.884 120.933 1.951 RESID 34 (Y): HA 4.215 4.215 4.159 0.056 RESID 34 (Y): C 178.925 178.925 177.609 1.316 RESID 34 (Y): CA 61.675 61.675 61.758 -0.083 RESID 34 (Y): CB 38.476 38.476 38.583 -0.107 RESID 34 (Y): H 8.214 8.214 8.225 -0.011 RESID 35 (A): N 124.451 124.451 120.370 4.081 RESID 35 (A): HA 3.764 3.764 4.002 -0.238 RESID 35 (A): C 179.253 179.253 179.603 -0.350 RESID 35 (A): CA 56.086 56.086 55.312 0.774 RESID 35 (A): CB 17.772 17.772 18.384 -0.612 RESID 35 (A): H 9.179 9.179 8.912 0.267 RESID 36 (N): N 119.417 119.417 117.248 2.169 RESID 36 (N): HA 4.398 4.398 4.491 -0.093 RESID 36 (N): C 179.283 179.283 177.915 1.368 RESID 36 (N): CA 56.772 56.772 55.904 0.868 RESID 36 (N): CB 38.714 38.714 38.601 0.113 RESID 36 (N): H 8.179 8.179 8.669 -0.490 RESID 37 (D): N 123.269 123.269 120.112 3.157 RESID 37 (D): HA 4.307 4.307 4.504 -0.197 RESID 37 (D): C 177.086 177.086 177.205 -0.119 RESID 37 (D): CA 56.751 56.751 56.072 0.679 RESID 37 (D): CB 39.832 39.832 40.589 -0.757 RESID 37 (D): H 8.909 8.909 8.391 0.518 RESID 38 (N): N 117.244 117.244 115.132 2.112 RESID 38 (N): HA 4.541 4.541 4.757 -0.216 RESID 38 (N): C 173.947 173.947 175.205 -1.258 RESID 38 (N): CA 53.606 53.606 53.228 0.378 RESID 38 (N): CB 39.856 39.856 39.478 0.378 RESID 38 (N): H 7.353 7.353 7.663 -0.310 RESID 39 (G): N 110.019 110.019 107.679 2.340 RESID 39 (G): C 174.061 174.061 173.945 0.116 RESID 39 (G): CA 46.675 46.675 45.576 1.099 RESID 39 (G): H 7.757 7.757 7.695 0.062 RESID 40 (V): N 122.785 122.785 120.893 1.892 RESID 40 (V): HA 4.120 4.120 4.266 -0.146 RESID 40 (V): C 173.844 173.844 174.423 -0.579 RESID 40 (V): CA 61.669 61.669 61.628 0.041 RESID 40 (V): CB 33.131 33.131 33.108 0.023 RESID 40 (V): H 8.053 8.053 7.848 0.205 RESID 41 (D): N 129.873 129.873 127.549 2.324 RESID 41 (D): HA 4.850 4.850 4.916 -0.066 RESID 41 (D): C 174.404 174.404 175.101 -0.697 RESID 41 (D): CA 52.471 52.471 53.708 -1.237 RESID 41 (D): CB 42.748 42.748 42.881 -0.133 RESID 41 (D): H 8.613 8.613 8.553 0.060 RESID 42 (G): N 109.027 109.027 109.829 -0.802 RESID 42 (G): C 171.956 171.956 173.034 -1.078 RESID 42 (G): CA 45.188 45.188 44.517 0.671 RESID 42 (G): H 7.709 7.709 7.907 -0.198 RESID 43 (E): N 122.515 122.515 121.745 0.770 RESID 43 (E): HA 4.651 4.651 4.422 0.229 RESID 43 (E): C 176.951 176.951 176.451 0.500 RESID 43 (E): CA 55.444 55.444 55.517 -0.073 RESID 43 (E): CB 31.302 31.302 30.427 0.875 RESID 43 (E): H 8.128 8.128 8.131 -0.003 RESID 44 (W): N 130.281 130.281 128.486 1.795 RESID 44 (W): HA 5.315 5.315 5.159 0.156 RESID 44 (W): C 176.970 176.970 177.134 -0.164 RESID 44 (W): CA 57.712 57.712 57.133 0.579 RESID 44 (W): CB 30.175 30.175 30.115 0.060 RESID 44 (W): H 9.332 9.332 8.832 0.500 RESID 45 (T): N 116.562 116.562 113.603 2.959 RESID 45 (T): HA 4.778 4.778 4.811 -0.033 RESID 45 (T): C 172.631 172.631 172.593 0.038 RESID 45 (T): CA 60.375 60.375 60.296 0.079 RESID 45 (T): CB 72.084 72.084 71.427 0.657 RESID 45 (T): H 9.248 9.248 9.028 0.220 RESID 46 (Y): N 122.368 122.368 121.213 1.155 RESID 46 (Y): HA 4.957 4.957 5.062 -0.105 RESID 46 (Y): C 173.219 173.219 173.902 -0.683 RESID 46 (Y): CA 56.658 56.658 57.333 -0.675 RESID 46 (Y): CB 41.372 41.372 42.244 -0.872 RESID 46 (Y): H 8.547 8.547 8.468 0.079 RESID 47 (D): N 130.300 130.300 127.736 2.564 RESID 47 (D): HA 4.555 4.555 4.661 -0.106 RESID 47 (D): C 174.472 174.472 175.071 -0.599 RESID 47 (D): CA 51.645 51.645 53.295 -1.650 RESID 47 (D): CB 42.778 42.778 41.809 0.968 RESID 47 (D): H 7.651 7.651 8.498 -0.847 RESID 48 (D): N 126.643 126.643 125.174 1.469 RESID 48 (D): HA 4.007 4.007 3.762 0.245 RESID 48 (D): C 177.982 177.982 177.989 -0.007 RESID 48 (D): CA 56.098 56.098 56.953 -0.855 RESID 48 (D): CB 41.645 41.645 40.876 0.770 RESID 48 (D): H 8.464 8.464 8.400 0.064 RESID 49 (A): N 121.761 121.761 120.467 1.294 RESID 49 (A): HA 4.046 4.046 4.103 -0.057 RESID 49 (A): C 179.657 179.657 178.618 1.039 RESID 49 (A): CA 54.844 54.844 54.458 0.386 RESID 49 (A): CB 18.262 18.262 18.640 -0.378 RESID 49 (A): H 8.245 8.245 8.111 0.134 RESID 50 (T): N 104.981 104.981 110.887 -5.906 RESID 50 (T): HA 4.339 4.339 4.450 -0.111 RESID 50 (T): C 175.052 175.052 173.529 1.523 RESID 50 (T): CA 60.154 60.154 61.188 -1.034 RESID 50 (T): CB 69.939 69.939 68.863 1.076 RESID 50 (T): H 6.938 6.938 7.372 -0.434 RESID 51 (K): N 125.564 125.564 118.578 6.986 RESID 51 (K): HA 4.074 4.074 3.770 0.304 RESID 51 (K): C 174.849 174.849 175.033 -0.184 RESID 51 (K): CA 57.218 57.218 57.472 -0.254 RESID 51 (K): CB 30.143 30.143 29.474 0.669 RESID 51 (K): H 7.793 7.793 7.664 0.129 RESID 52 (T): N 112.674 112.674 114.559 -1.885 RESID 52 (T): HA 5.451 5.451 5.580 -0.129 RESID 52 (T): C 174.765 174.765 173.440 1.325 RESID 52 (T): CA 61.995 61.995 61.481 0.514 RESID 52 (T): CB 71.689 71.689 72.416 -0.727 RESID 52 (T): H 7.301 7.301 7.662 -0.361 RESID 53 (F): N 132.958 132.958 121.414 11.544 RESID 53 (F): HA 5.660 5.660 5.465 0.195 RESID 53 (F): C 174.538 174.538 175.024 -0.486 RESID 53 (F): CA 56.978 56.978 56.823 0.155 RESID 53 (F): CB 42.526 42.526 44.154 -1.628 RESID 53 (F): H 10.394 10.394 9.184 1.210 RESID 54 (T): N 118.915 118.915 118.370 0.545 RESID 54 (T): HA 5.153 5.153 5.037 0.116 RESID 54 (T): C 172.581 172.581 172.616 -0.035 RESID 54 (T): CA 61.341 61.341 61.481 -0.140 RESID 54 (T): CB 70.776 70.776 71.732 -0.956 RESID 54 (T): H 9.060 9.060 8.682 0.378 RESID 55 (V): N 125.336 125.336 127.484 -2.148 RESID 55 (V): HA 4.429 4.429 4.259 0.170 RESID 55 (V): C 173.179 173.179 173.683 -0.504 RESID 55 (V): CA 57.851 57.851 58.818 -0.967 RESID 55 (V): CB 32.224 32.224 32.507 -0.283 RESID 55 (V): H 8.151 8.151 8.730 -0.579 RESID 56 (T): N 125.620 125.620 126.352 -0.732 RESID 56 (T): HA 4.625 4.625 4.802 -0.177 RESID 56 (T): C 173.906 173.906 174.241 -0.335 RESID 56 (T): CA 61.253 61.253 61.359 -0.106 RESID 56 (T): CB 70.692 70.692 68.653 2.039 RESID 56 (T): H 8.330 8.330 8.589 -0.259 N HA C CA CB H RESID 3 (T): 1.092 0.114 -0.447 -0.271 0.959 -0.176 RESID 4 (Y): 1.155 0.213 -1.142 -1.524 1.101 -0.017 RESID 5 (K): 4.094 -0.088 -1.500 0.152 -1.381 0.211 RESID 6 (L): 3.773 -0.061 0.050 -0.443 -3.197 -0.229 RESID 7 (I): 3.570 -0.103 0.438 -0.221 -1.853 0.410 RESID 8 (L): -1.639 0.027 -0.809 -0.003 0.291 -0.283 RESID 9 (N): 3.787 0.248 1.293 -0.901 -0.596 0.377 RESID 10 (G): 3.924 ----- 0.188 0.716 ----- 0.145 RESID 11 (K): 2.130 -0.206 1.687 0.787 -0.271 1.012 RESID 12 (T): -0.549 -0.108 -0.749 -0.737 -1.301 1.154 RESID 13 (L): 6.527 -0.304 -0.921 0.533 -2.165 -0.627 RESID 14 (K): 4.588 0.094 1.056 -1.452 -0.982 -0.142 RESID 15 (G): 2.837 ----- -0.623 -0.739 ----- 0.021 RESID 16 (E): 1.356 0.415 0.621 -0.858 -0.140 -0.072 RESID 17 (T): 2.853 0.010 -0.121 -0.478 -1.074 0.068 RESID 18 (T): -1.444 0.214 0.634 -1.132 0.958 -0.262 RESID 19 (T): 0.599 -0.076 -1.453 1.122 -0.859 0.186 RESID 20 (E): 0.760 0.573 0.980 -1.177 0.268 -0.616 RESID 21 (A): -1.747 0.056 1.123 0.908 1.435 0.694 RESID 22 (V): -2.844 0.258 -0.457 -0.954 -0.188 -0.254 RESID 23 (D): 0.225 -0.334 -1.683 -1.026 -1.313 -0.108 RESID 24 (A): -0.735 -0.454 0.554 -0.987 -1.280 -0.412 RESID 25 (A): 1.458 -0.003 1.492 -0.419 0.085 -0.374 RESID 26 (T): 2.578 -0.151 -0.347 0.667 -0.463 0.885 RESID 27 (A): 2.126 -0.414 -1.793 -0.292 0.080 -0.674 RESID 28 (E): 0.788 -0.654 -1.552 0.330 -0.236 0.300 RESID 29 (K): -1.300 -0.216 1.015 0.215 -0.278 -0.496 RESID 30 (V): 2.217 0.046 1.284 -0.772 0.049 -0.791 RESID 31 (F): 4.518 0.449 0.337 -3.641 -0.410 0.104 RESID 32 (K): 4.700 0.577 0.446 -0.772 -0.276 1.085 RESID 33 (Q): 2.664 -0.061 -1.478 -0.391 -0.334 -0.871 RESID 34 (Y): 1.951 0.056 1.316 -0.083 -0.107 -0.011 RESID 35 (A): 4.081 -0.238 -0.350 0.774 -0.612 0.267 RESID 36 (N): 2.169 -0.093 1.368 0.868 0.113 -0.490 RESID 37 (D): 3.157 -0.197 -0.119 0.679 -0.757 0.518 RESID 38 (N): 2.112 -0.216 -1.258 0.378 0.378 -0.310 RESID 39 (G): 2.340 ----- 0.116 1.099 ----- 0.062 RESID 40 (V): 1.892 -0.146 -0.579 0.041 0.023 0.205 RESID 41 (D): 2.324 -0.066 -0.697 -1.237 -0.133 0.060 RESID 42 (G): -0.802 ----- -1.078 0.671 ----- -0.198 RESID 43 (E): 0.770 0.229 0.500 -0.073 0.875 -0.003 RESID 44 (W): 1.795 0.156 -0.164 0.579 0.060 0.500 RESID 45 (T): 2.959 -0.033 0.038 0.079 0.657 0.220 RESID 46 (Y): 1.155 -0.105 -0.683 -0.675 -0.872 0.079 RESID 47 (D): 2.564 -0.106 -0.599 -1.650 0.968 -0.847 RESID 48 (D): 1.469 0.245 -0.007 -0.855 0.770 0.064 RESID 49 (A): 1.294 -0.057 1.039 0.386 -0.378 0.134 RESID 50 (T): -5.906 -0.111 1.523 -1.034 1.076 -0.434 RESID 51 (K): 6.986 0.304 -0.184 -0.254 0.669 0.129 RESID 52 (T): -1.885 -0.129 1.325 0.514 -0.727 -0.361 RESID 53 (F): 11.544 0.195 -0.486 0.155 -1.628 1.210 RESID 54 (T): 0.545 0.116 -0.035 -0.140 -0.956 0.378 RESID 55 (V): -2.148 0.170 -0.504 -0.967 -0.283 -0.579 RESID 56 (T): -0.732 -0.177 -0.335 -0.106 2.039 -0.259 DATA CS_STAT_INFO N RMS: 3.271 ppm Count: 55 Average Difference: -1.809 +/- 2.751 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 59 Average Difference: 0.013 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 0.938 ppm Count: 55 Average Difference: 0.044 +/- 0.946 ppm DATA CS_STAT_INFO CA RMS: 0.898 ppm Count: 55 Average Difference: 0.273 +/- 0.863 ppm DATA CS_STAT_INFO CB RMS: 0.993 ppm Count: 50 Average Difference: 0.244 +/- 0.973 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 55 Average Difference: -0.016 +/- 0.492 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.784 113.784 107.661 6.123 RESID 2 (G): C 171.605 171.605 172.382 -0.777 RESID 2 (G): CA 44.309 44.309 44.565 -0.256 RESID 2 (G): H 8.503 8.503 8.209 0.294 RESID 3 (T): N 118.175 118.175 116.896 1.279 RESID 3 (T): HA 4.847 4.847 4.833 0.014 RESID 3 (T): C 174.049 174.049 174.665 -0.616 RESID 3 (T): CA 62.606 62.606 62.905 -0.299 RESID 3 (T): CB 69.335 69.335 68.705 0.630 RESID 3 (T): H 8.120 8.120 8.309 -0.189 RESID 4 (Y): N 128.383 128.383 126.618 1.765 RESID 4 (Y): HA 5.286 5.286 5.203 0.083 RESID 4 (Y): C 174.343 174.343 175.430 -1.087 RESID 4 (Y): CA 56.604 56.604 57.834 -1.230 RESID 4 (Y): CB 42.726 42.726 41.674 1.052 RESID 4 (Y): H 9.322 9.322 9.304 0.018 RESID 5 (K): N 124.578 124.578 120.349 4.229 RESID 5 (K): HA 5.170 5.170 5.259 -0.089 RESID 5 (K): C 172.719 172.719 173.990 -1.271 RESID 5 (K): CA 54.879 54.879 54.595 0.284 RESID 5 (K): CB 35.767 35.767 37.205 -1.438 RESID 5 (K): H 9.119 9.119 8.785 0.334 RESID 6 (L): N 128.438 128.438 125.270 3.168 RESID 6 (L): HA 4.861 4.861 4.972 -0.111 RESID 6 (L): C 174.539 174.539 174.454 0.085 RESID 6 (L): CA 52.515 52.515 52.940 -0.425 RESID 6 (L): CB 42.445 42.445 45.451 -3.006 RESID 6 (L): H 8.571 8.571 8.851 -0.280 RESID 7 (I): N 128.107 128.107 125.457 2.650 RESID 7 (I): HA 4.248 4.248 4.509 -0.261 RESID 7 (I): C 174.648 174.648 174.379 0.269 RESID 7 (I): CA 60.133 60.133 60.169 -0.036 RESID 7 (I): CB 37.871 37.871 39.408 -1.537 RESID 7 (I): H 9.061 9.061 8.973 0.088 RESID 8 (L): N 127.513 127.513 129.473 -1.960 RESID 8 (L): HA 4.405 4.405 4.338 0.067 RESID 8 (L): C 174.761 174.761 175.538 -0.777 RESID 8 (L): CA 54.269 54.269 54.484 -0.215 RESID 8 (L): CB 41.895 41.895 41.567 0.328 RESID 8 (L): H 8.677 8.677 9.031 -0.354 RESID 9 (N): N 128.294 128.294 124.490 3.804 RESID 9 (N): HA 5.232 5.232 4.976 0.256 RESID 9 (N): C 175.764 175.764 174.453 1.311 RESID 9 (N): CA 50.764 50.764 51.676 -0.912 RESID 9 (N): CB 37.628 37.628 38.286 -0.658 RESID 9 (N): H 8.882 8.882 8.498 0.384 RESID 10 (G): N 111.495 111.495 107.471 4.024 RESID 10 (G): C 173.460 173.460 173.336 0.124 RESID 10 (G): CA 44.610 44.610 43.806 0.804 RESID 10 (G): H 7.891 7.891 7.665 0.226 RESID 11 (K): N 122.984 122.984 120.484 2.500 RESID 11 (K): HA 4.013 4.013 4.204 -0.191 RESID 11 (K): C 178.927 178.927 177.512 1.415 RESID 11 (K): CA 58.952 58.952 58.409 0.543 RESID 11 (K): CB 32.461 32.461 32.842 -0.381 RESID 11 (K): H 9.480 9.480 8.465 1.015 RESID 12 (T): N 110.265 110.265 109.501 0.764 RESID 12 (T): HA 4.339 4.339 4.422 -0.083 RESID 12 (T): C 173.729 173.729 174.623 -0.894 RESID 12 (T): CA 61.658 61.658 62.265 -0.607 RESID 12 (T): CB 69.583 69.583 71.178 -1.595 RESID 12 (T): H 8.793 8.793 7.660 1.133 RESID 13 (L): N 127.370 127.370 122.761 4.609 RESID 13 (L): HA 4.410 4.410 4.681 -0.271 RESID 13 (L): C 173.266 173.266 174.149 -0.883 RESID 13 (L): CA 54.964 54.964 54.978 -0.014 RESID 13 (L): CB 43.175 43.175 43.989 -0.814 RESID 13 (L): H 7.334 7.334 8.093 -0.759 RESID 14 (K): N 125.672 125.672 122.493 3.179 RESID 14 (K): HA 5.119 5.119 4.937 0.182 RESID 14 (K): C 176.389 176.389 175.481 0.908 RESID 14 (K): CA 53.488 53.488 55.080 -1.592 RESID 14 (K): CB 34.608 34.608 35.894 -1.286 RESID 14 (K): H 8.099 8.099 8.313 -0.214 RESID 15 (G): N 111.175 111.175 108.123 3.052 RESID 15 (G): C 171.249 171.249 171.872 -0.623 RESID 15 (G): CA 44.939 44.939 46.002 -1.063 RESID 15 (G): H 8.389 8.389 8.376 0.013 RESID 16 (E): N 120.505 120.505 119.535 0.970 RESID 16 (E): HA 5.555 5.555 5.452 0.103 RESID 16 (E): C 175.207 175.207 175.097 0.110 RESID 16 (E): CA 54.559 54.559 55.327 -0.768 RESID 16 (E): CB 33.709 33.709 33.998 -0.289 RESID 16 (E): H 8.386 8.386 8.486 -0.100 RESID 17 (T): N 117.606 117.606 115.958 1.648 RESID 17 (T): HA 4.676 4.676 4.719 -0.043 RESID 17 (T): C 171.917 171.917 172.478 -0.561 RESID 17 (T): CA 60.430 60.430 61.096 -0.666 RESID 17 (T): CB 69.220 69.220 70.539 -1.319 RESID 17 (T): H 8.668 8.668 8.600 0.068 RESID 18 (T): N 113.479 113.479 114.957 -1.478 RESID 18 (T): HA 5.815 5.815 5.547 0.268 RESID 18 (T): C 174.014 174.014 173.418 0.596 RESID 18 (T): CA 59.603 59.603 60.363 -0.760 RESID 18 (T): CB 73.088 73.088 71.978 1.110 RESID 18 (T): H 7.996 7.996 8.292 -0.296 RESID 19 (T): N 116.681 116.681 116.798 -0.117 RESID 19 (T): HA 4.649 4.649 4.761 -0.112 RESID 19 (T): C 171.167 171.167 172.453 -1.286 RESID 19 (T): CA 62.188 62.188 60.725 1.463 RESID 19 (T): CB 69.872 69.872 70.432 -0.560 RESID 19 (T): H 9.066 9.066 9.053 0.013 RESID 20 (E): N 126.457 126.457 125.858 0.599 RESID 20 (E): HA 5.554 5.554 4.938 0.616 RESID 20 (E): C 176.357 176.357 175.268 1.089 RESID 20 (E): CA 54.542 54.542 55.881 -1.339 RESID 20 (E): CB 30.996 30.996 30.536 0.460 RESID 20 (E): H 7.960 7.960 8.596 -0.636 RESID 21 (A): N 126.807 126.807 128.507 -1.700 RESID 21 (A): HA 4.836 4.836 4.746 0.090 RESID 21 (A): C 177.348 177.348 177.210 0.138 RESID 21 (A): CA 51.360 51.360 50.612 0.748 RESID 21 (A): CB 23.609 23.609 21.751 1.858 RESID 21 (A): H 9.244 9.244 8.155 1.089 RESID 22 (V): N 117.285 117.285 118.214 -0.929 RESID 22 (V): HA 4.191 4.191 3.926 0.265 RESID 22 (V): C 174.710 174.710 175.440 -0.730 RESID 22 (V): CA 63.252 63.252 64.339 -1.087 RESID 22 (V): CB 32.019 32.019 31.954 0.065 RESID 22 (V): H 8.552 8.552 8.657 -0.105 RESID 23 (D): N 116.261 116.261 114.948 1.313 RESID 23 (D): HA 4.595 4.595 4.842 -0.247 RESID 23 (D): C 174.498 174.498 176.676 -2.178 RESID 23 (D): CA 52.285 52.285 52.459 -0.174 RESID 23 (D): CB 41.722 41.722 41.619 0.103 RESID 23 (D): H 7.240 7.240 7.658 -0.418 RESID 24 (A): N 122.884 122.884 122.096 0.788 RESID 24 (A): HA 3.375 3.375 3.853 -0.478 RESID 24 (A): C 179.088 179.088 178.629 0.459 RESID 24 (A): CA 54.461 54.461 55.251 -0.790 RESID 24 (A): CB 17.338 17.338 18.362 -1.024 RESID 24 (A): H 8.343 8.343 8.717 -0.374 RESID 25 (A): N 122.133 122.133 121.632 0.501 RESID 25 (A): HA 3.913 3.913 3.904 0.009 RESID 25 (A): C 180.786 180.786 179.520 1.266 RESID 25 (A): CA 54.583 54.583 54.661 -0.078 RESID 25 (A): CB 17.785 17.785 17.879 -0.094 RESID 25 (A): H 8.016 8.016 8.096 -0.080 RESID 26 (T): N 118.229 118.229 115.344 2.885 RESID 26 (T): HA 3.646 3.646 3.728 -0.082 RESID 26 (T): C 176.033 176.033 176.238 -0.205 RESID 26 (T): CA 66.682 66.682 66.773 -0.091 RESID 26 (T): CB 67.741 67.741 68.668 -0.928 RESID 26 (T): H 8.287 8.287 8.733 -0.446 RESID 27 (A): N 125.565 125.565 123.444 2.121 RESID 27 (A): HA 3.037 3.037 3.378 -0.341 RESID 27 (A): C 177.035 177.035 178.486 -1.451 RESID 27 (A): CA 54.653 54.653 54.893 -0.240 RESID 27 (A): CB 17.244 17.244 17.208 0.036 RESID 27 (A): H 7.025 7.025 7.580 -0.555 RESID 28 (E): N 118.532 118.532 118.330 0.202 RESID 28 (E): HA 2.574 2.574 3.237 -0.663 RESID 28 (E): C 177.249 177.249 178.768 -1.519 RESID 28 (E): CA 59.465 59.465 59.285 0.180 RESID 28 (E): CB 29.046 29.046 29.250 -0.204 RESID 28 (E): H 8.355 8.355 8.052 0.303 RESID 29 (K): N 118.398 118.398 119.552 -1.154 RESID 29 (K): HA 3.672 3.672 3.849 -0.177 RESID 29 (K): C 179.920 179.920 179.003 0.917 RESID 29 (K): CA 59.574 59.574 59.349 0.225 RESID 29 (K): CB 32.200 32.200 32.389 -0.189 RESID 29 (K): H 6.909 6.909 7.641 -0.732 RESID 30 (V): N 122.487 122.487 119.984 2.503 RESID 30 (V): HA 3.570 3.570 3.576 -0.006 RESID 30 (V): C 179.706 179.706 178.303 1.403 RESID 30 (V): CA 65.767 65.767 66.545 -0.778 RESID 30 (V): CB 31.583 31.583 31.017 0.566 RESID 30 (V): H 7.234 7.234 8.168 -0.934 RESID 31 (F): N 122.583 122.583 118.360 4.223 RESID 31 (F): HA 4.729 4.729 4.181 0.548 RESID 31 (F): C 178.275 178.275 178.157 0.118 RESID 31 (F): CA 56.017 56.017 60.746 -4.729 RESID 31 (F): CB 37.205 37.205 37.475 -0.270 RESID 31 (F): H 8.433 8.433 8.328 0.105 RESID 32 (K): N 124.870 124.870 119.740 5.130 RESID 32 (K): HA 4.120 4.120 3.590 0.530 RESID 32 (K): C 179.473 179.473 179.118 0.355 RESID 32 (K): CA 59.602 59.602 60.335 -0.733 RESID 32 (K): CB 31.416 31.416 31.683 -0.267 RESID 32 (K): H 9.111 9.111 8.118 0.993 RESID 33 (Q): N 121.397 121.397 118.621 2.776 RESID 33 (Q): HA 4.000 4.000 4.081 -0.081 RESID 33 (Q): C 177.006 177.006 178.540 -1.534 RESID 33 (Q): CA 58.446 58.446 58.780 -0.334 RESID 33 (Q): CB 28.050 28.050 28.420 -0.370 RESID 33 (Q): H 7.365 7.365 8.151 -0.786 RESID 34 (Y): N 122.884 122.884 120.914 1.970 RESID 34 (Y): HA 4.215 4.215 4.161 0.054 RESID 34 (Y): C 178.925 178.925 177.583 1.342 RESID 34 (Y): CA 61.675 61.675 61.728 -0.053 RESID 34 (Y): CB 38.476 38.476 38.574 -0.098 RESID 34 (Y): H 8.214 8.214 8.247 -0.033 RESID 35 (A): N 124.451 124.451 120.529 3.922 RESID 35 (A): HA 3.764 3.764 4.025 -0.261 RESID 35 (A): C 179.253 179.253 179.512 -0.259 RESID 35 (A): CA 56.086 56.086 55.330 0.756 RESID 35 (A): CB 17.772 17.772 18.400 -0.628 RESID 35 (A): H 9.179 9.179 8.990 0.189 RESID 36 (N): N 119.417 119.417 116.947 2.470 RESID 36 (N): HA 4.398 4.398 4.555 -0.157 RESID 36 (N): C 179.283 179.283 177.179 2.104 RESID 36 (N): CA 56.772 56.772 55.820 0.952 RESID 36 (N): CB 38.714 38.714 38.703 0.011 RESID 36 (N): H 8.179 8.179 8.618 -0.439 RESID 37 (D): N 123.269 123.269 119.006 4.263 RESID 37 (D): HA 4.307 4.307 4.471 -0.164 RESID 37 (D): C 177.086 177.086 177.561 -0.475 RESID 37 (D): CA 56.751 56.751 56.061 0.690 RESID 37 (D): CB 39.832 39.832 40.682 -0.850 RESID 37 (D): H 8.909 8.909 8.247 0.662 RESID 38 (N): N 117.244 117.244 115.983 1.261 RESID 38 (N): HA 4.541 4.541 4.660 -0.119 RESID 38 (N): C 173.947 173.947 175.542 -1.595 RESID 38 (N): CA 53.606 53.606 53.295 0.310 RESID 38 (N): CB 39.856 39.856 39.288 0.568 RESID 38 (N): H 7.353 7.353 7.724 -0.371 RESID 39 (G): N 110.019 110.019 108.194 1.825 RESID 39 (G): C 174.061 174.061 174.010 0.051 RESID 39 (G): CA 46.675 46.675 45.581 1.094 RESID 39 (G): H 7.757 7.757 7.767 -0.010 RESID 40 (V): N 122.785 122.785 121.451 1.334 RESID 40 (V): HA 4.120 4.120 4.105 0.015 RESID 40 (V): C 173.844 173.844 174.269 -0.425 RESID 40 (V): CA 61.669 61.669 62.021 -0.352 RESID 40 (V): CB 33.131 33.131 32.450 0.681 RESID 40 (V): H 8.053 8.053 7.853 0.200 RESID 41 (D): N 129.873 129.873 127.629 2.244 RESID 41 (D): HA 4.850 4.850 4.895 -0.045 RESID 41 (D): C 174.404 174.404 175.185 -0.781 RESID 41 (D): CA 52.471 52.471 53.730 -1.259 RESID 41 (D): CB 42.748 42.748 43.547 -0.798 RESID 41 (D): H 8.613 8.613 8.489 0.124 RESID 42 (G): N 109.027 109.027 110.748 -1.721 RESID 42 (G): C 171.956 171.956 173.148 -1.192 RESID 42 (G): CA 45.188 45.188 44.303 0.885 RESID 42 (G): H 7.709 7.709 7.895 -0.186 RESID 43 (E): N 122.515 122.515 121.739 0.776 RESID 43 (E): HA 4.651 4.651 4.479 0.172 RESID 43 (E): C 176.951 176.951 176.381 0.570 RESID 43 (E): CA 55.444 55.444 55.459 -0.015 RESID 43 (E): CB 31.302 31.302 30.501 0.801 RESID 43 (E): H 8.128 8.128 8.178 -0.050 RESID 44 (W): N 130.281 130.281 128.911 1.370 RESID 44 (W): HA 5.315 5.315 5.414 -0.099 RESID 44 (W): C 176.970 176.970 177.094 -0.124 RESID 44 (W): CA 57.712 57.712 56.749 0.963 RESID 44 (W): CB 30.175 30.175 30.357 -0.182 RESID 44 (W): H 9.332 9.332 8.872 0.460 RESID 45 (T): N 116.562 116.562 115.472 1.090 RESID 45 (T): HA 4.778 4.778 4.801 -0.023 RESID 45 (T): C 172.631 172.631 172.840 -0.209 RESID 45 (T): CA 60.375 60.375 60.139 0.236 RESID 45 (T): CB 72.084 72.084 71.817 0.267 RESID 45 (T): H 9.248 9.248 9.305 -0.057 RESID 46 (Y): N 122.368 122.368 120.580 1.788 RESID 46 (Y): HA 4.957 4.957 4.858 0.099 RESID 46 (Y): C 173.219 173.219 174.045 -0.826 RESID 46 (Y): CA 56.658 56.658 57.516 -0.858 RESID 46 (Y): CB 41.372 41.372 41.727 -0.355 RESID 46 (Y): H 8.547 8.547 8.348 0.199 RESID 47 (D): N 130.300 130.300 129.062 1.238 RESID 47 (D): HA 4.555 4.555 4.654 -0.099 RESID 47 (D): C 174.472 174.472 175.232 -0.760 RESID 47 (D): CA 51.645 51.645 53.266 -1.621 RESID 47 (D): CB 42.778 42.778 41.385 1.393 RESID 47 (D): H 7.651 7.651 8.543 -0.892 RESID 48 (D): N 126.643 126.643 124.543 2.100 RESID 48 (D): HA 4.007 4.007 3.788 0.219 RESID 48 (D): C 177.982 177.982 177.632 0.350 RESID 48 (D): CA 56.098 56.098 57.047 -0.949 RESID 48 (D): CB 41.645 41.645 40.746 0.899 RESID 48 (D): H 8.464 8.464 8.254 0.210 RESID 49 (A): N 121.761 121.761 120.828 0.933 RESID 49 (A): HA 4.046 4.046 4.044 0.002 RESID 49 (A): C 179.657 179.657 178.370 1.287 RESID 49 (A): CA 54.844 54.844 54.380 0.464 RESID 49 (A): CB 18.262 18.262 18.691 -0.429 RESID 49 (A): H 8.245 8.245 8.072 0.173 RESID 50 (T): N 104.981 104.981 110.905 -5.924 RESID 50 (T): HA 4.339 4.339 4.458 -0.119 RESID 50 (T): C 175.052 175.052 173.493 1.559 RESID 50 (T): CA 60.154 60.154 61.022 -0.868 RESID 50 (T): CB 69.939 69.939 68.888 1.051 RESID 50 (T): H 6.938 6.938 7.458 -0.520 RESID 51 (K): N 125.564 125.564 119.724 5.840 RESID 51 (K): HA 4.074 4.074 3.770 0.304 RESID 51 (K): C 174.849 174.849 175.628 -0.779 RESID 51 (K): CA 57.218 57.218 57.378 -0.160 RESID 51 (K): CB 30.143 30.143 29.431 0.712 RESID 51 (K): H 7.793 7.793 7.974 -0.181 RESID 52 (T): N 112.674 112.674 114.791 -2.117 RESID 52 (T): HA 5.451 5.451 5.618 -0.167 RESID 52 (T): C 174.765 174.765 173.330 1.435 RESID 52 (T): CA 61.995 61.995 61.389 0.606 RESID 52 (T): CB 71.689 71.689 72.578 -0.889 RESID 52 (T): H 7.301 7.301 7.737 -0.436 RESID 53 (F): N 132.958 132.958 121.734 11.224 RESID 53 (F): HA 5.660 5.660 5.409 0.251 RESID 53 (F): C 174.538 174.538 174.965 -0.427 RESID 53 (F): CA 56.978 56.978 56.762 0.216 RESID 53 (F): CB 42.526 42.526 43.827 -1.301 RESID 53 (F): H 10.394 10.394 9.192 1.202 RESID 54 (T): N 118.915 118.915 118.295 0.620 RESID 54 (T): HA 5.153 5.153 5.090 0.063 RESID 54 (T): C 172.581 172.581 172.481 0.100 RESID 54 (T): CA 61.341 61.341 61.345 -0.004 RESID 54 (T): CB 70.776 70.776 71.769 -0.993 RESID 54 (T): H 9.060 9.060 8.545 0.515 RESID 55 (V): N 125.336 125.336 126.221 -0.885 RESID 55 (V): HA 4.429 4.429 4.335 0.094 RESID 55 (V): C 173.179 173.179 173.459 -0.280 RESID 55 (V): CA 57.851 57.851 58.936 -1.085 RESID 55 (V): CB 32.224 32.224 33.013 -0.789 RESID 55 (V): H 8.151 8.151 8.779 -0.628 RESID 56 (T): N 125.620 125.620 125.779 -0.159 RESID 56 (T): HA 4.625 4.625 4.869 -0.244 RESID 56 (T): C 173.906 173.906 174.212 -0.306 RESID 56 (T): CA 61.253 61.253 61.269 -0.016 RESID 56 (T): CB 70.692 70.692 68.708 1.984 RESID 56 (T): H 8.330 8.330 8.643 -0.313 N HA C CA CB H RESID 3 (T): 1.279 0.014 -0.616 -0.299 0.630 -0.189 RESID 4 (Y): 1.765 0.083 -1.087 -1.230 1.052 0.018 RESID 5 (K): 4.229 -0.089 -1.271 0.284 -1.438 0.334 RESID 6 (L): 3.168 -0.111 0.085 -0.425 -3.006 -0.280 RESID 7 (I): 2.650 -0.261 0.269 -0.036 -1.537 0.088 RESID 8 (L): -1.960 0.067 -0.777 -0.215 0.328 -0.354 RESID 9 (N): 3.804 0.256 1.311 -0.912 -0.658 0.384 RESID 10 (G): 4.024 ----- 0.124 0.804 ----- 0.226 RESID 11 (K): 2.500 -0.191 1.415 0.543 -0.381 1.015 RESID 12 (T): 0.764 -0.083 -0.894 -0.607 -1.595 1.133 RESID 13 (L): 4.609 -0.271 -0.883 -0.014 -0.814 -0.759 RESID 14 (K): 3.179 0.182 0.908 -1.592 -1.286 -0.214 RESID 15 (G): 3.052 ----- -0.623 -1.063 ----- 0.013 RESID 16 (E): 0.970 0.103 0.110 -0.768 -0.289 -0.100 RESID 17 (T): 1.648 -0.043 -0.561 -0.666 -1.319 0.068 RESID 18 (T): -1.478 0.268 0.596 -0.760 1.110 -0.296 RESID 19 (T): -0.117 -0.112 -1.286 1.463 -0.560 0.013 RESID 20 (E): 0.599 0.616 1.089 -1.339 0.460 -0.636 RESID 21 (A): -1.700 0.090 0.138 0.748 1.858 1.089 RESID 22 (V): -0.929 0.265 -0.730 -1.087 0.065 -0.105 RESID 23 (D): 1.313 -0.247 -2.178 -0.174 0.103 -0.418 RESID 24 (A): 0.788 -0.478 0.459 -0.790 -1.024 -0.374 RESID 25 (A): 0.501 0.009 1.266 -0.078 -0.094 -0.080 RESID 26 (T): 2.885 -0.082 -0.205 -0.091 -0.928 -0.446 RESID 27 (A): 2.121 -0.341 -1.451 -0.240 0.036 -0.555 RESID 28 (E): 0.202 -0.663 -1.519 0.180 -0.204 0.303 RESID 29 (K): -1.154 -0.177 0.917 0.225 -0.189 -0.732 RESID 30 (V): 2.503 -0.006 1.403 -0.778 0.566 -0.934 RESID 31 (F): 4.223 0.548 0.118 -4.729 -0.270 0.105 RESID 32 (K): 5.130 0.530 0.355 -0.733 -0.267 0.993 RESID 33 (Q): 2.776 -0.081 -1.534 -0.334 -0.370 -0.786 RESID 34 (Y): 1.970 0.054 1.342 -0.053 -0.098 -0.033 RESID 35 (A): 3.922 -0.261 -0.259 0.756 -0.628 0.189 RESID 36 (N): 2.470 -0.157 2.104 0.952 0.011 -0.439 RESID 37 (D): 4.263 -0.164 -0.475 0.690 -0.850 0.662 RESID 38 (N): 1.261 -0.119 -1.595 0.310 0.568 -0.371 RESID 39 (G): 1.825 ----- 0.051 1.094 ----- -0.010 RESID 40 (V): 1.334 0.015 -0.425 -0.352 0.681 0.200 RESID 41 (D): 2.244 -0.045 -0.781 -1.259 -0.798 0.124 RESID 42 (G): -1.721 ----- -1.192 0.885 ----- -0.186 RESID 43 (E): 0.776 0.172 0.570 -0.015 0.801 -0.050 RESID 44 (W): 1.370 -0.099 -0.124 0.963 -0.182 0.460 RESID 45 (T): 1.090 -0.023 -0.209 0.236 0.267 -0.057 RESID 46 (Y): 1.788 0.099 -0.826 -0.858 -0.355 0.199 RESID 47 (D): 1.238 -0.099 -0.760 -1.621 1.393 -0.892 RESID 48 (D): 2.100 0.219 0.350 -0.949 0.899 0.210 RESID 49 (A): 0.933 0.002 1.287 0.464 -0.429 0.173 RESID 50 (T): -5.924 -0.119 1.559 -0.868 1.051 -0.520 RESID 51 (K): 5.840 0.304 -0.779 -0.160 0.712 -0.181 RESID 52 (T): -2.117 -0.167 1.435 0.606 -0.889 -0.436 RESID 53 (F): 11.224 0.251 -0.427 0.216 -1.301 1.202 RESID 54 (T): 0.620 0.063 0.100 -0.004 -0.993 0.515 RESID 55 (V): -0.885 0.094 -0.280 -1.085 -0.789 -0.628 RESID 56 (T): -0.159 -0.244 -0.306 -0.016 1.984 -0.313 DATA CS_STAT_INFO N RMS: 3.065 ppm Count: 55 Average Difference: -1.726 +/- 2.557 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 59 Average Difference: 0.019 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.968 ppm Count: 55 Average Difference: 0.099 +/- 0.972 ppm DATA CS_STAT_INFO CA RMS: 0.982 ppm Count: 55 Average Difference: 0.273 +/- 0.952 ppm DATA CS_STAT_INFO CB RMS: 0.961 ppm Count: 50 Average Difference: 0.179 +/- 0.953 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 55 Average Difference: 0.025 +/- 0.508 ppm