For BMRB entry 18679: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.926 4.926 4.364 0.562 RESID 2 (E): C 173.979 173.979 175.027 -1.048 RESID 2 (E): CB 26.849 26.849 28.766 -1.917 RESID 3 (Q): N 116.901 116.901 121.395 -4.494 RESID 3 (Q): HA 5.150 5.150 4.905 0.245 RESID 3 (Q): C 175.962 175.962 175.871 0.091 RESID 3 (Q): CA 54.124 54.124 54.798 -0.674 RESID 3 (Q): CB 31.938 31.938 31.722 0.216 RESID 3 (Q): H 8.202 8.202 7.731 0.471 RESID 4 (G): N 108.174 108.174 108.683 -0.509 RESID 4 (G): C 172.109 172.109 172.410 -0.301 RESID 4 (G): CA 45.614 45.614 45.163 0.451 RESID 4 (G): H 8.629 8.629 9.229 -0.600 RESID 5 (T): N 114.528 114.528 118.309 -3.781 RESID 5 (T): HA 5.210 5.210 5.035 0.175 RESID 5 (T): C 173.994 173.994 174.603 -0.609 RESID 5 (T): CA 60.077 60.077 61.471 -1.394 RESID 5 (T): CB 71.635 71.635 70.386 1.249 RESID 5 (T): H 8.417 8.417 8.120 0.297 RESID 6 (V): N 125.816 125.816 128.185 -2.369 RESID 6 (V): HA 3.521 3.521 3.887 -0.366 RESID 6 (V): C 175.620 175.620 176.822 -1.202 RESID 6 (V): CA 65.068 65.068 63.840 1.228 RESID 6 (V): CB 31.632 31.632 30.469 1.163 RESID 6 (V): H 8.908 8.908 9.189 -0.281 RESID 7 (K): N 135.919 135.919 130.621 5.298 RESID 7 (K): HA 4.214 4.214 4.503 -0.289 RESID 7 (K): C 175.913 175.913 176.400 -0.487 RESID 7 (K): CA 58.754 58.754 59.165 -0.411 RESID 7 (K): CB 35.092 35.092 33.331 1.761 RESID 7 (K): H 9.260 9.260 9.037 0.223 RESID 8 (W): N 110.597 110.597 115.217 -4.620 RESID 8 (W): HA 4.567 4.567 5.052 -0.485 RESID 8 (W): C 173.327 173.327 173.689 -0.362 RESID 8 (W): CA 55.871 55.871 55.308 0.563 RESID 8 (W): CB 30.675 30.675 30.955 -0.280 RESID 8 (W): H 7.372 7.372 7.776 -0.404 RESID 9 (F): N 120.373 120.373 121.988 -1.615 RESID 9 (F): HA 4.180 4.180 4.750 -0.570 RESID 9 (F): C 172.561 172.561 174.369 -1.808 RESID 9 (F): CA 59.110 59.110 56.061 3.049 RESID 9 (F): CB 42.287 42.287 41.989 0.298 RESID 9 (F): H 9.265 9.265 9.598 -0.333 RESID 10 (N): N 127.710 127.710 127.255 0.455 RESID 10 (N): HA 4.933 4.933 4.709 0.224 RESID 10 (N): C 174.373 174.373 174.945 -0.572 RESID 10 (N): CA 51.898 51.898 52.364 -0.466 RESID 10 (N): CB 38.909 38.909 36.920 1.988 RESID 10 (N): H 8.223 8.223 8.107 0.116 RESID 11 (A): N 129.186 129.186 125.665 3.521 RESID 11 (A): HA 4.303 4.303 3.880 0.423 RESID 11 (A): C 176.087 176.087 178.230 -2.143 RESID 11 (A): CA 53.809 53.809 54.981 -1.172 RESID 11 (A): CB 18.701 18.701 19.112 -0.411 RESID 11 (A): H 9.119 9.119 7.573 1.546 RESID 12 (E): N 116.366 116.366 116.062 0.304 RESID 12 (E): HA 4.023 4.023 4.183 -0.160 RESID 12 (E): C 175.119 175.119 177.330 -2.211 RESID 12 (E): CA 58.448 58.448 57.774 0.674 RESID 12 (E): CB 29.156 29.156 29.033 0.123 RESID 12 (E): H 8.082 8.082 8.455 -0.373 RESID 13 (K): N 113.821 113.821 117.521 -3.700 RESID 13 (K): HA 4.312 4.312 4.442 -0.130 RESID 13 (K): C 177.130 177.130 177.450 -0.320 RESID 13 (K): CA 56.812 56.812 55.651 1.161 RESID 13 (K): CB 34.614 34.614 33.940 0.674 RESID 13 (K): H 7.273 7.273 7.480 -0.207 RESID 14 (G): N 105.929 105.929 107.622 -1.693 RESID 14 (G): C 172.485 172.485 172.596 -0.111 RESID 14 (G): CA 46.754 46.754 45.187 1.567 RESID 14 (G): H 8.370 8.370 8.150 0.220 RESID 15 (F): N 112.060 112.060 117.212 -5.152 RESID 15 (F): HA 4.814 4.814 4.995 -0.181 RESID 15 (F): C 171.414 171.414 173.702 -2.288 RESID 15 (F): CA 53.720 53.720 55.632 -1.912 RESID 15 (F): CB 42.723 42.723 42.538 0.184 RESID 15 (F): H 6.572 6.572 7.289 -0.717 RESID 16 (G): N 105.419 105.419 105.511 -0.092 RESID 16 (G): C 173.812 173.812 171.469 2.343 RESID 16 (G): CA 44.912 44.912 44.755 0.157 RESID 16 (G): H 7.851 7.851 7.700 0.151 RESID 17 (F): N 115.154 115.154 118.751 -3.597 RESID 17 (F): HA 5.008 5.008 5.393 -0.385 RESID 17 (F): C 174.568 174.568 174.793 -0.225 RESID 17 (F): CA 56.724 56.724 56.384 0.340 RESID 17 (F): CB 45.189 45.189 42.182 3.007 RESID 17 (F): H 7.800 7.800 8.210 -0.410 RESID 18 (I): N 122.756 122.756 123.612 -0.856 RESID 18 (I): HA 4.061 4.061 4.764 -0.703 RESID 18 (I): C 174.459 174.459 175.452 -0.993 RESID 18 (I): CA 60.156 60.156 59.971 0.185 RESID 18 (I): CB 41.379 41.379 40.390 0.989 RESID 18 (I): H 9.337 9.337 8.983 0.354 RESID 19 (E): N 126.777 126.777 126.905 -0.128 RESID 19 (E): HA 4.915 4.915 4.436 0.479 RESID 19 (E): C 175.169 175.169 175.336 -0.167 RESID 19 (E): CA 54.980 54.980 56.263 -1.283 RESID 19 (E): CB 32.204 32.204 30.658 1.546 RESID 19 (E): H 9.294 9.294 8.936 0.358 RESID 20 (R): N 123.573 123.573 123.425 0.148 RESID 20 (R): HA 4.020 4.020 4.599 -0.579 RESID 20 (R): C 176.345 176.345 178.334 -1.989 RESID 20 (R): CA 55.406 55.406 54.864 0.542 RESID 20 (R): CB 33.630 33.630 32.464 1.167 RESID 20 (R): H 9.290 9.290 8.057 1.233 RESID 21 (E): N 121.542 121.542 123.065 -1.523 RESID 21 (E): HA 4.100 4.100 4.124 -0.024 RESID 21 (E): C 177.265 177.265 175.888 1.377 RESID 21 (E): CA 58.795 58.795 59.380 -0.585 RESID 21 (E): CB 29.908 29.908 28.561 1.347 RESID 21 (E): H 9.066 9.066 9.064 0.002 RESID 22 (N): N 115.336 115.336 116.787 -1.451 RESID 22 (N): HA 4.748 4.748 4.793 -0.045 RESID 22 (N): C 174.806 174.806 175.850 -1.044 RESID 22 (N): CA 53.129 53.129 52.596 0.533 RESID 22 (N): CB 39.020 39.020 37.976 1.044 RESID 22 (N): H 8.257 8.257 7.898 0.359 RESID 23 (G): N 107.564 107.564 108.125 -0.561 RESID 23 (G): C 172.948 172.948 173.867 -0.919 RESID 23 (G): CA 44.696 44.696 45.650 -0.954 RESID 23 (G): H 7.866 7.866 8.168 -0.302 RESID 24 (D): N 120.038 120.038 121.504 -1.466 RESID 24 (D): HA 4.628 4.628 4.563 0.065 RESID 24 (D): C 175.559 175.559 176.115 -0.556 RESID 24 (D): CA 54.453 54.453 53.606 0.847 RESID 24 (D): CB 41.544 41.544 40.750 0.794 RESID 24 (D): H 8.370 8.370 8.039 0.331 RESID 25 (D): N 120.666 120.666 127.088 -6.422 RESID 25 (D): HA 4.921 4.921 4.654 0.267 RESID 25 (D): C 176.258 176.258 176.073 0.185 RESID 25 (D): CA 54.973 54.973 55.543 -0.570 RESID 25 (D): CB 42.488 42.488 40.752 1.736 RESID 25 (D): H 8.698 8.698 8.131 0.567 RESID 26 (V): N 120.541 120.541 124.239 -3.698 RESID 26 (V): HA 4.346 4.346 4.068 0.278 RESID 26 (V): C 174.724 174.724 175.083 -0.359 RESID 26 (V): CA 60.847 60.847 62.159 -1.312 RESID 26 (V): CB 34.500 34.500 32.549 1.951 RESID 26 (V): H 9.365 9.365 8.961 0.404 RESID 27 (F): N 130.752 130.752 128.852 1.900 RESID 27 (F): HA 3.530 3.530 4.656 -1.126 RESID 27 (F): C 172.517 172.517 174.079 -1.562 RESID 27 (F): CA 58.978 58.978 56.387 2.591 RESID 27 (F): CB 39.934 39.934 40.362 -0.428 RESID 27 (F): H 8.335 8.335 8.346 -0.011 RESID 28 (V): N 124.530 124.530 127.260 -2.730 RESID 28 (V): HA 4.393 4.393 4.273 0.120 RESID 28 (V): C 170.556 170.556 173.843 -3.287 RESID 28 (V): CA 57.706 57.706 58.993 -1.287 RESID 28 (V): CB 34.597 34.597 34.652 -0.055 RESID 28 (V): H 7.411 7.411 8.258 -0.847 RESID 29 (H): N 127.448 127.448 123.631 3.817 RESID 29 (H): HA 4.559 4.559 5.057 -0.498 RESID 29 (H): C 177.582 177.582 176.552 1.030 RESID 29 (H): CA 55.739 55.739 54.152 1.587 RESID 29 (H): CB 33.542 33.542 32.683 0.859 RESID 29 (H): H 8.561 8.561 7.619 0.942 RESID 30 (F): N 122.691 122.691 120.436 2.255 RESID 30 (F): HA 3.862 3.862 4.187 -0.325 RESID 30 (F): CA 59.990 59.990 60.888 -0.897 RESID 30 (F): CB 36.480 36.480 38.633 -2.153 RESID 30 (F): H 7.970 7.970 7.935 0.035 RESID 31 (S): N 118.356 118.356 113.293 5.063 RESID 31 (S): HA 3.858 3.858 4.381 -0.523 RESID 31 (S): C 175.382 175.382 174.510 0.872 RESID 31 (S): CA 59.761 59.761 57.528 2.233 RESID 31 (S): CB 62.630 62.630 62.312 0.318 RESID 31 (S): H 7.623 7.623 7.551 0.072 RESID 32 (A): N 124.536 124.536 122.597 1.939 RESID 32 (A): HA 4.405 4.405 4.577 -0.172 RESID 32 (A): C 177.706 177.706 176.605 1.101 RESID 32 (A): CA 52.384 52.384 52.026 0.358 RESID 32 (A): CB 21.173 21.173 20.753 0.419 RESID 32 (A): H 7.902 7.902 7.552 0.350 RESID 33 (I): N 121.051 121.051 120.093 0.958 RESID 33 (I): HA 3.841 3.841 4.025 -0.184 RESID 33 (I): C 175.517 175.517 175.060 0.457 RESID 33 (I): CA 62.252 62.252 61.013 1.239 RESID 33 (I): CB 37.984 37.984 38.671 -0.687 RESID 33 (I): H 7.595 7.595 7.626 -0.031 RESID 34 (Q): N 126.803 126.803 125.482 1.321 RESID 34 (Q): HA 4.255 4.255 4.347 -0.092 RESID 34 (Q): C 176.167 176.167 176.853 -0.686 RESID 34 (Q): CA 55.872 55.872 55.190 0.682 RESID 34 (Q): CB 29.510 29.510 27.031 2.479 RESID 34 (Q): H 8.714 8.714 8.896 -0.182 RESID 35 (G): N 110.928 110.928 113.526 -2.598 RESID 35 (G): C 172.763 172.763 172.924 -0.161 RESID 35 (G): CA 44.838 44.838 44.595 0.243 RESID 35 (G): H 8.411 8.411 8.377 0.034 RESID 36 (D): N 119.994 119.994 122.217 -2.223 RESID 36 (D): HA 4.799 4.799 4.636 0.163 RESID 36 (D): C 176.584 176.584 176.530 0.054 RESID 36 (D): CA 53.957 53.957 53.725 0.232 RESID 36 (D): CB 42.297 42.297 41.415 0.882 RESID 36 (D): H 8.319 8.319 7.802 0.517 RESID 37 (G): N 108.688 108.688 114.278 -5.590 RESID 37 (G): C 176.528 176.528 173.711 2.817 RESID 37 (G): CA 44.676 44.676 45.504 -0.828 RESID 37 (G): H 8.390 8.390 8.558 -0.168 RESID 38 (F): N 122.793 122.793 118.429 4.364 RESID 38 (F): HA 4.767 4.767 4.865 -0.098 RESID 38 (F): C 175.402 175.402 174.008 1.394 RESID 38 (F): CA 59.992 59.992 55.440 4.552 RESID 38 (F): CB 39.043 39.043 40.875 -1.832 RESID 38 (F): H 8.423 8.423 7.379 1.044 RESID 39 (K): N 123.349 123.349 123.373 -0.024 RESID 39 (K): HA 4.333 4.333 4.432 -0.099 RESID 39 (K): C 169.990 169.990 175.371 -5.381 RESID 39 (K): CA 55.478 55.478 55.718 -0.240 RESID 39 (K): CB 32.335 32.335 30.846 1.489 RESID 39 (K): H 8.592 8.592 8.606 -0.014 RESID 40 (S): N 113.941 113.941 114.249 -0.308 RESID 40 (S): HA 3.673 3.673 3.740 -0.067 RESID 40 (S): CA 57.015 57.015 56.869 0.146 RESID 40 (S): CB 64.589 64.589 66.265 -1.676 RESID 40 (S): H 7.444 7.444 7.421 0.023 RESID 41 (L): N 117.107 117.107 122.940 -5.833 RESID 41 (L): HA 4.394 4.394 4.434 -0.040 RESID 41 (L): C 173.917 173.917 175.473 -1.556 RESID 41 (L): CA 52.414 52.414 53.898 -1.484 RESID 41 (L): CB 46.815 46.815 43.621 3.194 RESID 41 (L): H 5.598 5.598 6.979 -1.381 RESID 42 (D): N 118.896 118.896 124.289 -5.393 RESID 42 (D): HA 4.894 4.894 4.515 0.379 RESID 42 (D): C 175.559 175.559 175.793 -0.234 RESID 42 (D): CA 52.777 52.777 53.752 -0.975 RESID 42 (D): CB 42.970 42.970 41.667 1.303 RESID 42 (D): H 8.156 8.156 8.696 -0.540 RESID 43 (E): N 121.023 121.023 126.003 -4.980 RESID 43 (E): HA 3.518 3.518 4.084 -0.566 RESID 43 (E): C 177.211 177.211 177.016 0.195 RESID 43 (E): CA 58.444 58.444 57.760 0.684 RESID 43 (E): CB 29.531 29.531 29.451 0.080 RESID 43 (E): H 8.689 8.689 8.788 -0.099 RESID 44 (G): N 113.916 113.916 114.375 -0.459 RESID 44 (G): C 173.870 173.870 174.320 -0.450 RESID 44 (G): CA 45.194 45.194 44.783 0.411 RESID 44 (G): H 8.971 8.971 9.135 -0.164 RESID 45 (Q): N 120.533 120.533 121.202 -0.669 RESID 45 (Q): HA 4.177 4.177 4.439 -0.262 RESID 45 (Q): C 175.454 175.454 174.662 0.792 RESID 45 (Q): CA 56.105 56.105 55.007 1.098 RESID 45 (Q): CB 30.398 30.398 30.417 -0.019 RESID 45 (Q): H 7.634 7.634 7.913 -0.279 RESID 46 (A): N 130.118 130.118 128.058 2.060 RESID 46 (A): HA 4.933 4.933 5.258 -0.325 RESID 46 (A): C 178.148 178.148 176.447 1.701 RESID 46 (A): CA 52.206 52.206 50.871 1.335 RESID 46 (A): CB 18.983 18.983 20.393 -1.410 RESID 46 (A): H 8.894 8.894 8.462 0.432 RESID 47 (V): N 114.581 114.581 117.631 -3.050 RESID 47 (V): HA 5.408 5.408 5.123 0.285 RESID 47 (V): C 175.654 175.654 174.494 1.160 RESID 47 (V): CA 58.872 58.872 59.457 -0.585 RESID 47 (V): CB 37.129 37.129 35.127 2.002 RESID 47 (V): H 8.591 8.591 9.227 -0.636 RESID 48 (T): N 113.346 113.346 111.313 2.033 RESID 48 (T): HA 5.398 5.398 5.431 -0.033 RESID 48 (T): C 177.527 177.527 173.855 3.672 RESID 48 (T): CA 60.253 60.253 59.737 0.515 RESID 48 (T): CB 71.323 71.323 71.991 -0.668 RESID 48 (T): H 8.943 8.943 8.740 0.203 RESID 49 (F): N 116.531 116.531 115.800 0.731 RESID 49 (F): HA 5.003 5.003 5.341 -0.338 RESID 49 (F): C 171.900 171.900 173.565 -1.665 RESID 49 (F): CA 56.589 56.589 56.340 0.249 RESID 49 (F): CB 39.741 39.741 42.286 -2.545 RESID 49 (F): H 8.214 8.214 7.999 0.215 RESID 50 (D): N 118.134 118.134 122.393 -4.259 RESID 50 (D): HA 5.167 5.167 4.754 0.413 RESID 50 (D): C 175.559 175.559 175.562 -0.003 RESID 50 (D): CA 53.971 53.971 52.959 1.012 RESID 50 (D): CB 43.986 43.986 41.514 2.471 RESID 50 (D): H 8.862 8.862 8.621 0.241 RESID 51 (V): N 120.815 120.815 125.916 -5.101 RESID 51 (V): HA 4.770 4.770 4.551 0.219 RESID 51 (V): C 175.378 175.378 175.521 -0.143 RESID 51 (V): CA 62.046 62.046 62.491 -0.445 RESID 51 (V): CB 33.854 33.854 33.268 0.586 RESID 51 (V): H 8.700 8.700 8.132 0.568 RESID 52 (E): N 127.575 127.575 128.246 -0.671 RESID 52 (E): HA 4.780 4.780 4.816 -0.036 RESID 52 (E): C 175.436 175.436 175.216 0.220 RESID 52 (E): CA 54.133 54.133 54.450 -0.317 RESID 52 (E): CB 32.295 32.295 33.108 -0.813 RESID 52 (E): H 9.062 9.062 9.072 -0.011 RESID 53 (E): N 124.119 124.119 119.245 4.874 RESID 53 (E): HA 4.260 4.260 4.376 -0.116 RESID 53 (E): C 176.436 176.436 175.879 0.557 RESID 53 (E): CA 56.417 56.417 56.230 0.188 RESID 53 (E): CB 29.392 29.392 30.202 -0.810 RESID 53 (E): H 8.808 8.808 8.485 0.323 RESID 54 (G): N 113.794 113.794 109.595 4.199 RESID 54 (G): C 175.559 175.559 174.526 1.033 RESID 54 (G): CA 44.527 44.527 44.710 -0.183 RESID 54 (G): H 7.822 7.822 8.284 -0.462 RESID 55 (Q): N 121.059 121.059 122.740 -1.681 RESID 55 (Q): HA 4.757 4.757 4.205 0.552 RESID 55 (Q): C 177.419 177.419 176.421 0.998 RESID 55 (Q): CA 58.624 58.624 57.837 0.787 RESID 55 (Q): CB 29.233 29.233 29.149 0.083 RESID 55 (Q): H 8.685 8.685 8.460 0.226 RESID 56 (R): N 116.444 116.444 118.719 -2.275 RESID 56 (R): HA 4.426 4.426 4.562 -0.136 RESID 56 (R): C 175.110 175.110 174.598 0.512 RESID 56 (R): CA 54.836 54.836 55.516 -0.680 RESID 56 (R): CB 30.092 30.092 30.825 -0.733 RESID 56 (R): H 8.491 8.491 8.118 0.373 RESID 57 (G): N 107.667 107.667 109.358 -1.691 RESID 57 (G): CA 44.201 44.201 44.585 -0.384 RESID 57 (G): H 7.316 7.316 7.511 -0.195 RESID 58 (P): HA 4.810 4.810 4.519 0.291 RESID 58 (P): C 176.345 176.345 175.400 0.945 RESID 58 (P): CA 63.118 63.118 62.505 0.613 RESID 58 (P): CB 32.517 32.517 32.333 0.184 RESID 59 (Q): N 121.136 121.136 125.809 -4.673 RESID 59 (Q): HA 5.160 5.160 4.663 0.497 RESID 59 (Q): C 173.910 173.910 175.076 -1.166 RESID 59 (Q): CA 54.284 54.284 54.554 -0.270 RESID 59 (Q): CB 32.688 32.688 29.819 2.869 RESID 59 (Q): H 9.086 9.086 8.355 0.731 RESID 60 (A): N 123.241 123.241 130.747 -7.506 RESID 60 (A): HA 4.878 4.878 4.482 0.396 RESID 60 (A): C 176.210 176.210 175.149 1.061 RESID 60 (A): CA 51.216 51.216 51.200 0.016 RESID 60 (A): CB 20.271 20.271 18.463 1.808 RESID 60 (A): H 8.796 8.796 8.386 0.410 RESID 61 (A): N 123.741 123.741 126.648 -2.907 RESID 61 (A): HA 4.670 4.670 4.618 0.052 RESID 61 (A): C 175.840 175.840 175.920 -0.080 RESID 61 (A): CA 50.868 50.868 50.124 0.744 RESID 61 (A): CB 23.063 23.063 22.207 0.856 RESID 61 (A): H 9.165 9.165 7.856 1.309 RESID 62 (N): N 118.727 118.727 115.667 3.060 RESID 62 (N): HA 4.250 4.250 4.355 -0.105 RESID 62 (N): C 178.093 178.093 174.580 3.513 RESID 62 (N): CA 53.967 53.967 53.983 -0.016 RESID 62 (N): CB 37.229 37.229 36.186 1.043 RESID 62 (N): H 9.288 9.288 8.784 0.504 RESID 63 (V): N 116.869 116.869 120.709 -3.840 RESID 63 (V): HA 4.383 4.383 4.180 0.203 RESID 63 (V): C 175.378 175.378 175.864 -0.486 RESID 63 (V): CA 63.116 63.116 63.081 0.035 RESID 63 (V): CB 31.509 31.509 30.989 0.520 RESID 63 (V): H 8.129 8.129 8.082 0.047 RESID 64 (Q): N 127.534 127.534 127.477 0.057 RESID 64 (Q): HA 4.777 4.777 4.622 0.155 RESID 64 (Q): CA 54.133 54.133 53.182 0.951 RESID 64 (Q): CB 32.174 32.174 30.529 1.645 RESID 64 (Q): H 9.104 9.104 8.875 0.229 RESID 65 (K): N 122.593 122.593 124.438 -1.845 RESID 65 (K): HA 4.295 4.295 4.222 0.073 RESID 65 (K): C 175.520 175.520 175.795 -0.275 RESID 65 (K): CA 57.760 57.760 56.661 1.099 RESID 65 (K): CB 32.714 32.714 32.760 -0.046 RESID 65 (K): H 8.637 8.637 8.587 0.050 N HA C CA CB H RESID 3 (Q): -4.494 0.245 0.091 -0.674 0.216 0.471 RESID 4 (G): -0.509 ----- -0.301 0.451 ----- -0.600 RESID 5 (T): -3.781 0.175 -0.609 -1.394 1.249 0.297 RESID 6 (V): -2.369 -0.366 -1.202 1.228 1.163 -0.281 RESID 7 (K): 5.298 -0.289 -0.487 -0.411 1.761 0.223 RESID 8 (W): -4.620 -0.485 -0.362 0.563 -0.280 -0.404 RESID 9 (F): -1.615 -0.570 -1.808 3.049 0.298 -0.333 RESID 10 (N): 0.455 0.224 -0.572 -0.466 1.988 0.116 RESID 11 (A): 3.521 0.423 -2.143 -1.172 -0.411 1.546 RESID 12 (E): 0.304 -0.160 -2.211 0.674 0.123 -0.373 RESID 13 (K): -3.700 -0.130 -0.320 1.161 0.674 -0.207 RESID 14 (G): -1.693 ----- -0.111 1.567 ----- 0.220 RESID 15 (F): -5.152 -0.181 -2.288 -1.912 0.184 -0.717 RESID 16 (G): -0.092 ----- 2.343 0.157 ----- 0.151 RESID 17 (F): -3.597 -0.385 -0.225 0.340 3.007 -0.410 RESID 18 (I): -0.856 -0.703 -0.993 0.185 0.989 0.354 RESID 19 (E): -0.128 0.479 -0.167 -1.283 1.546 0.358 RESID 20 (R): 0.148 -0.579 -1.989 0.542 1.167 1.233 RESID 21 (E): -1.523 -0.024 1.377 -0.585 1.347 0.002 RESID 22 (N): -1.451 -0.045 -1.044 0.533 1.044 0.359 RESID 23 (G): -0.561 ----- -0.919 -0.954 ----- -0.302 RESID 24 (D): -1.466 0.065 -0.556 0.847 0.794 0.331 RESID 25 (D): -6.422 0.267 0.185 -0.570 1.736 0.567 RESID 26 (V): -3.698 0.278 -0.359 -1.312 1.951 0.404 RESID 27 (F): 1.900 -1.126 -1.562 2.591 -0.428 -0.011 RESID 28 (V): -2.730 0.120 -3.287 -1.287 -0.055 -0.847 RESID 29 (H): 3.817 -0.498 1.030 1.587 0.859 0.942 RESID 30 (F): 2.255 -0.325 ----- -0.897 -2.153 0.035 RESID 31 (S): 5.063 -0.523 0.872 2.233 0.318 0.072 RESID 32 (A): 1.939 -0.172 1.101 0.358 0.419 0.350 RESID 33 (I): 0.958 -0.184 0.457 1.239 -0.687 -0.031 RESID 34 (Q): 1.321 -0.092 -0.686 0.682 2.479 -0.182 RESID 35 (G): -2.598 ----- -0.161 0.243 ----- 0.034 RESID 36 (D): -2.223 0.163 0.054 0.232 0.882 0.517 RESID 37 (G): -5.590 ----- 2.817 -0.828 ----- -0.168 RESID 38 (F): 4.364 -0.098 1.394 4.552 -1.832 1.044 RESID 39 (K): -0.024 -0.099 -5.381 -0.240 1.489 -0.014 RESID 40 (S): -0.308 -0.067 ----- 0.146 -1.676 0.023 RESID 41 (L): -5.833 -0.040 -1.556 -1.484 3.194 -1.381 RESID 42 (D): -5.393 0.379 -0.234 -0.975 1.303 -0.540 RESID 43 (E): -4.980 -0.566 0.195 0.684 0.080 -0.099 RESID 44 (G): -0.459 ----- -0.450 0.411 ----- -0.164 RESID 45 (Q): -0.669 -0.262 0.792 1.098 -0.019 -0.279 RESID 46 (A): 2.060 -0.325 1.701 1.335 -1.410 0.432 RESID 47 (V): -3.050 0.285 1.160 -0.585 2.002 -0.636 RESID 48 (T): 2.033 -0.033 3.672 0.515 -0.668 0.203 RESID 49 (F): 0.731 -0.338 -1.665 0.249 -2.545 0.215 RESID 50 (D): -4.259 0.413 -0.003 1.012 2.471 0.241 RESID 51 (V): -5.101 0.219 -0.143 -0.445 0.586 0.568 RESID 52 (E): -0.671 -0.036 0.220 -0.317 -0.813 -0.011 RESID 53 (E): 4.874 -0.116 0.557 0.188 -0.810 0.323 RESID 54 (G): 4.199 ----- 1.033 -0.183 ----- -0.462 RESID 55 (Q): -1.681 0.552 0.998 0.787 0.083 0.226 RESID 56 (R): -2.275 -0.136 0.512 -0.680 -0.733 0.373 RESID 57 (G): -1.691 ----- ----- -0.384 ----- -0.195 RESID 58 (P): ----- 0.291 0.945 0.613 0.184 ----- RESID 59 (Q): -4.673 0.497 -1.166 -0.270 2.869 0.731 RESID 60 (A): -7.506 0.396 1.061 0.016 1.808 0.410 RESID 61 (A): -2.907 0.052 -0.080 0.744 0.856 1.309 RESID 62 (N): 3.060 -0.105 3.513 -0.016 1.043 0.504 RESID 63 (V): -3.840 0.203 -0.486 0.035 0.520 0.047 RESID 64 (Q): 0.057 0.155 ----- 0.951 1.645 0.229 RESID 65 (K): -1.845 0.073 -0.275 1.099 -0.046 0.050 DATA CS_STAT_INFO N RMS: 3.278 ppm Count: 62 Average Difference: 1.124 +/- 3.105 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 73 Average Difference: -0.012 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 1.500 ppm Count: 60 Average Difference: 0.146 +/- 1.506 ppm DATA CS_STAT_INFO CA RMS: 1.151 ppm Count: 63 Average Difference: -0.247 +/- 1.133 ppm DATA CS_STAT_INFO CB RMS: 1.413 ppm Count: 55 Average Difference: -0.543 +/- 1.316 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 62 Average Difference: -0.111 +/- 0.513 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.926 4.926 4.564 0.362 RESID 2 (E): C 173.979 173.979 174.479 -0.500 RESID 2 (E): CB 26.849 26.849 31.878 -5.029 RESID 3 (Q): N 116.901 116.901 121.929 -5.028 RESID 3 (Q): HA 5.150 5.150 5.048 0.102 RESID 3 (Q): C 175.962 175.962 175.424 0.538 RESID 3 (Q): CA 54.124 54.124 55.022 -0.898 RESID 3 (Q): CB 31.938 31.938 30.624 1.314 RESID 3 (Q): H 8.202 8.202 8.533 -0.331 RESID 4 (G): N 108.174 108.174 112.743 -4.569 RESID 4 (G): C 172.109 172.109 172.748 -0.639 RESID 4 (G): CA 45.614 45.614 44.726 0.888 RESID 4 (G): H 8.629 8.629 9.131 -0.502 RESID 5 (T): N 114.528 114.528 118.522 -3.994 RESID 5 (T): HA 5.210 5.210 4.742 0.468 RESID 5 (T): C 173.994 173.994 175.020 -1.026 RESID 5 (T): CA 60.077 60.077 61.639 -1.562 RESID 5 (T): CB 71.635 71.635 69.295 2.340 RESID 5 (T): H 8.417 8.417 8.117 0.300 RESID 6 (V): N 125.816 125.816 128.556 -2.740 RESID 6 (V): HA 3.521 3.521 3.876 -0.355 RESID 6 (V): C 175.620 175.620 176.270 -0.650 RESID 6 (V): CA 65.068 65.068 62.624 2.443 RESID 6 (V): CB 31.632 31.632 30.085 1.547 RESID 6 (V): H 8.908 8.908 8.723 0.185 RESID 7 (K): N 135.919 135.919 128.446 7.473 RESID 7 (K): HA 4.214 4.214 3.989 0.225 RESID 7 (K): C 175.913 175.913 176.573 -0.660 RESID 7 (K): CA 58.754 58.754 58.424 0.330 RESID 7 (K): CB 35.092 35.092 32.956 2.136 RESID 7 (K): H 9.260 9.260 8.347 0.913 RESID 8 (W): N 110.597 110.597 119.094 -8.497 RESID 8 (W): HA 4.567 4.567 4.774 -0.207 RESID 8 (W): C 173.327 173.327 174.167 -0.840 RESID 8 (W): CA 55.871 55.871 56.718 -0.847 RESID 8 (W): CB 30.675 30.675 32.336 -1.661 RESID 8 (W): H 7.372 7.372 8.091 -0.719 RESID 9 (F): N 120.373 120.373 123.767 -3.394 RESID 9 (F): HA 4.180 4.180 4.713 -0.533 RESID 9 (F): C 172.561 172.561 173.606 -1.045 RESID 9 (F): CA 59.110 59.110 56.793 2.317 RESID 9 (F): CB 42.287 42.287 41.537 0.750 RESID 9 (F): H 9.265 9.265 8.849 0.416 RESID 10 (N): N 127.710 127.710 127.004 0.706 RESID 10 (N): HA 4.933 4.933 4.512 0.421 RESID 10 (N): C 174.373 174.373 174.828 -0.455 RESID 10 (N): CA 51.898 51.898 52.343 -0.445 RESID 10 (N): CB 38.909 38.909 37.988 0.921 RESID 10 (N): H 8.223 8.223 8.215 0.008 RESID 11 (A): N 129.186 129.186 127.831 1.355 RESID 11 (A): HA 4.303 4.303 3.623 0.680 RESID 11 (A): C 176.087 176.087 178.265 -2.178 RESID 11 (A): CA 53.809 53.809 53.837 -0.028 RESID 11 (A): CB 18.701 18.701 18.749 -0.048 RESID 11 (A): H 9.119 9.119 7.657 1.462 RESID 12 (E): N 116.366 116.366 117.571 -1.205 RESID 12 (E): HA 4.023 4.023 4.001 0.022 RESID 12 (E): C 175.119 175.119 177.610 -2.491 RESID 12 (E): CA 58.448 58.448 58.538 -0.090 RESID 12 (E): CB 29.156 29.156 29.360 -0.204 RESID 12 (E): H 8.082 8.082 8.166 -0.084 RESID 13 (K): N 113.821 113.821 116.063 -2.242 RESID 13 (K): HA 4.312 4.312 4.335 -0.023 RESID 13 (K): C 177.130 177.130 177.375 -0.245 RESID 13 (K): CA 56.812 56.812 55.805 1.007 RESID 13 (K): CB 34.614 34.614 33.462 1.151 RESID 13 (K): H 7.273 7.273 7.683 -0.410 RESID 14 (G): N 105.929 105.929 107.947 -2.018 RESID 14 (G): C 172.485 172.485 173.001 -0.516 RESID 14 (G): CA 46.754 46.754 44.980 1.774 RESID 14 (G): H 8.370 8.370 8.224 0.146 RESID 15 (F): N 112.060 112.060 116.004 -3.944 RESID 15 (F): HA 4.814 4.814 5.650 -0.836 RESID 15 (F): C 171.414 171.414 172.877 -1.463 RESID 15 (F): CA 53.720 53.720 55.053 -1.333 RESID 15 (F): CB 42.723 42.723 41.390 1.333 RESID 15 (F): H 6.572 6.572 7.206 -0.634 RESID 16 (G): N 105.419 105.419 106.450 -1.031 RESID 16 (G): C 173.812 173.812 171.622 2.190 RESID 16 (G): CA 44.912 44.912 45.320 -0.408 RESID 16 (G): H 7.851 7.851 8.350 -0.499 RESID 17 (F): N 115.154 115.154 118.437 -3.283 RESID 17 (F): HA 5.008 5.008 5.631 -0.623 RESID 17 (F): C 174.568 174.568 174.296 0.272 RESID 17 (F): CA 56.724 56.724 57.191 -0.467 RESID 17 (F): CB 45.189 45.189 43.408 1.780 RESID 17 (F): H 7.800 7.800 9.094 -1.294 RESID 18 (I): N 122.756 122.756 122.857 -0.101 RESID 18 (I): HA 4.061 4.061 4.658 -0.597 RESID 18 (I): C 174.459 174.459 173.619 0.840 RESID 18 (I): CA 60.156 60.156 58.540 1.616 RESID 18 (I): CB 41.379 41.379 42.498 -1.119 RESID 18 (I): H 9.337 9.337 9.200 0.137 RESID 19 (E): N 126.777 126.777 123.924 2.853 RESID 19 (E): HA 4.915 4.915 5.199 -0.284 RESID 19 (E): C 175.169 175.169 174.982 0.187 RESID 19 (E): CA 54.980 54.980 54.572 0.408 RESID 19 (E): CB 32.204 32.204 32.218 -0.014 RESID 19 (E): H 9.294 9.294 8.415 0.879 RESID 20 (R): N 123.573 123.573 125.057 -1.484 RESID 20 (R): HA 4.020 4.020 4.794 -0.774 RESID 20 (R): C 176.345 176.345 177.579 -1.234 RESID 20 (R): CA 55.406 55.406 54.831 0.575 RESID 20 (R): CB 33.630 33.630 32.699 0.931 RESID 20 (R): H 9.290 9.290 8.932 0.358 RESID 21 (E): N 121.542 121.542 122.526 -0.984 RESID 21 (E): HA 4.100 4.100 4.020 0.080 RESID 21 (E): C 177.265 177.265 176.929 0.336 RESID 21 (E): CA 58.795 58.795 58.887 -0.092 RESID 21 (E): CB 29.908 29.908 29.748 0.160 RESID 21 (E): H 9.066 9.066 9.012 0.054 RESID 22 (N): N 115.336 115.336 118.934 -3.598 RESID 22 (N): HA 4.748 4.748 4.806 -0.058 RESID 22 (N): C 174.806 174.806 173.882 0.924 RESID 22 (N): CA 53.129 53.129 52.929 0.200 RESID 22 (N): CB 39.020 39.020 38.858 0.162 RESID 22 (N): H 8.257 8.257 7.955 0.302 RESID 23 (G): N 107.564 107.564 109.968 -2.404 RESID 23 (G): C 172.948 172.948 173.086 -0.138 RESID 23 (G): CA 44.696 44.696 45.642 -0.946 RESID 23 (G): H 7.866 7.866 7.837 0.029 RESID 24 (D): N 120.038 120.038 122.027 -1.989 RESID 24 (D): HA 4.628 4.628 4.614 0.014 RESID 24 (D): C 175.559 175.559 175.592 -0.033 RESID 24 (D): CA 54.453 54.453 55.056 -0.603 RESID 24 (D): CB 41.544 41.544 41.333 0.211 RESID 24 (D): H 8.370 8.370 8.635 -0.265 RESID 25 (D): N 120.666 120.666 119.681 0.985 RESID 25 (D): HA 4.921 4.921 4.877 0.044 RESID 25 (D): C 176.258 176.258 175.028 1.230 RESID 25 (D): CA 54.973 54.973 53.566 1.407 RESID 25 (D): CB 42.488 42.488 41.678 0.810 RESID 25 (D): H 8.698 8.698 7.789 0.909 RESID 26 (V): N 120.541 120.541 122.695 -2.154 RESID 26 (V): HA 4.346 4.346 4.680 -0.334 RESID 26 (V): C 174.724 174.724 174.374 0.350 RESID 26 (V): CA 60.847 60.847 60.963 -0.116 RESID 26 (V): CB 34.500 34.500 34.615 -0.115 RESID 26 (V): H 9.365 9.365 8.537 0.828 RESID 27 (F): N 130.752 130.752 129.815 0.937 RESID 27 (F): HA 3.530 3.530 5.025 -1.495 RESID 27 (F): C 172.517 172.517 173.910 -1.393 RESID 27 (F): CA 58.978 58.978 56.985 1.993 RESID 27 (F): CB 39.934 39.934 40.131 -0.197 RESID 27 (F): H 8.335 8.335 9.394 -1.059 RESID 28 (V): N 124.530 124.530 127.578 -3.048 RESID 28 (V): HA 4.393 4.393 4.228 0.165 RESID 28 (V): C 170.556 170.556 173.632 -3.076 RESID 28 (V): CA 57.706 57.706 59.960 -2.254 RESID 28 (V): CB 34.597 34.597 33.918 0.679 RESID 28 (V): H 7.411 7.411 7.950 -0.539 RESID 29 (H): N 127.448 127.448 122.922 4.526 RESID 29 (H): HA 4.559 4.559 5.437 -0.878 RESID 29 (H): C 177.582 177.582 176.526 1.056 RESID 29 (H): CA 55.739 55.739 53.620 2.119 RESID 29 (H): CB 33.542 33.542 32.593 0.949 RESID 29 (H): H 8.561 8.561 7.888 0.673 RESID 30 (F): N 122.691 122.691 121.244 1.447 RESID 30 (F): HA 3.862 3.862 4.574 -0.712 RESID 30 (F): CA 59.990 59.990 59.997 -0.007 RESID 30 (F): CB 36.480 36.480 38.924 -2.444 RESID 30 (F): H 7.970 7.970 9.324 -1.354 RESID 31 (S): N 118.356 118.356 113.857 4.499 RESID 31 (S): HA 3.858 3.858 3.943 -0.085 RESID 31 (S): C 175.382 175.382 174.795 0.587 RESID 31 (S): CA 59.761 59.761 59.185 0.576 RESID 31 (S): CB 62.630 62.630 62.456 0.174 RESID 31 (S): H 7.623 7.623 7.795 -0.172 RESID 32 (A): N 124.536 124.536 123.037 1.499 RESID 32 (A): HA 4.405 4.405 4.366 0.039 RESID 32 (A): C 177.706 177.706 176.402 1.304 RESID 32 (A): CA 52.384 52.384 51.634 0.750 RESID 32 (A): CB 21.173 21.173 20.393 0.780 RESID 32 (A): H 7.902 7.902 7.540 0.362 RESID 33 (I): N 121.051 121.051 120.207 0.844 RESID 33 (I): HA 3.841 3.841 3.827 0.014 RESID 33 (I): C 175.517 175.517 174.587 0.930 RESID 33 (I): CA 62.252 62.252 61.957 0.295 RESID 33 (I): CB 37.984 37.984 38.341 -0.357 RESID 33 (I): H 7.595 7.595 7.532 0.063 RESID 34 (Q): N 126.803 126.803 125.232 1.571 RESID 34 (Q): HA 4.255 4.255 4.627 -0.372 RESID 34 (Q): C 176.167 176.167 174.680 1.487 RESID 34 (Q): CA 55.872 55.872 54.784 1.088 RESID 34 (Q): CB 29.510 29.510 30.893 -1.383 RESID 34 (Q): H 8.714 8.714 8.223 0.491 RESID 35 (G): N 110.928 110.928 110.041 0.887 RESID 35 (G): C 172.763 172.763 172.822 -0.059 RESID 35 (G): CA 44.838 44.838 45.075 -0.237 RESID 35 (G): H 8.411 8.411 8.171 0.240 RESID 36 (D): N 119.994 119.994 120.130 -0.136 RESID 36 (D): HA 4.799 4.799 4.781 0.018 RESID 36 (D): C 176.584 176.584 177.511 -0.927 RESID 36 (D): CA 53.957 53.957 52.941 1.016 RESID 36 (D): CB 42.297 42.297 40.872 1.425 RESID 36 (D): H 8.319 8.319 8.539 -0.220 RESID 37 (G): N 108.688 108.688 115.542 -6.854 RESID 37 (G): C 176.528 176.528 173.757 2.771 RESID 37 (G): CA 44.676 44.676 45.035 -0.359 RESID 37 (G): H 8.390 8.390 8.455 -0.065 RESID 38 (F): N 122.793 122.793 122.221 0.572 RESID 38 (F): HA 4.767 4.767 4.776 -0.009 RESID 38 (F): C 175.402 175.402 175.516 -0.114 RESID 38 (F): CA 59.992 59.992 56.331 3.661 RESID 38 (F): CB 39.043 39.043 41.106 -2.063 RESID 38 (F): H 8.423 8.423 7.495 0.928 RESID 39 (K): N 123.349 123.349 121.913 1.436 RESID 39 (K): HA 4.333 4.333 4.592 -0.259 RESID 39 (K): C 169.990 169.990 175.419 -5.429 RESID 39 (K): CA 55.478 55.478 55.559 -0.080 RESID 39 (K): CB 32.335 32.335 32.566 -0.231 RESID 39 (K): H 8.592 8.592 8.805 -0.213 RESID 40 (S): N 113.941 113.941 116.692 -2.751 RESID 40 (S): HA 3.673 3.673 4.636 -0.963 RESID 40 (S): CA 57.015 57.015 58.169 -1.154 RESID 40 (S): CB 64.589 64.589 63.494 1.095 RESID 40 (S): H 7.444 7.444 7.839 -0.395 RESID 41 (L): N 117.107 117.107 125.588 -8.481 RESID 41 (L): HA 4.394 4.394 4.360 0.034 RESID 41 (L): C 173.917 173.917 176.492 -2.575 RESID 41 (L): CA 52.414 52.414 54.133 -1.719 RESID 41 (L): CB 46.815 46.815 44.581 2.234 RESID 41 (L): H 5.598 5.598 7.920 -2.322 RESID 42 (D): N 118.896 118.896 123.212 -4.316 RESID 42 (D): HA 4.894 4.894 4.624 0.270 RESID 42 (D): C 175.559 175.559 175.477 0.082 RESID 42 (D): CA 52.777 52.777 54.100 -1.323 RESID 42 (D): CB 42.970 42.970 41.390 1.580 RESID 42 (D): H 8.156 8.156 8.412 -0.256 RESID 43 (E): N 121.023 121.023 123.945 -2.922 RESID 43 (E): HA 3.518 3.518 3.864 -0.346 RESID 43 (E): C 177.211 177.211 177.533 -0.322 RESID 43 (E): CA 58.444 58.444 56.814 1.630 RESID 43 (E): CB 29.531 29.531 29.163 0.368 RESID 43 (E): H 8.689 8.689 8.629 0.060 RESID 44 (G): N 113.916 113.916 112.496 1.420 RESID 44 (G): C 173.870 173.870 174.041 -0.171 RESID 44 (G): CA 45.194 45.194 45.050 0.144 RESID 44 (G): H 8.971 8.971 9.072 -0.101 RESID 45 (Q): N 120.533 120.533 121.138 -0.605 RESID 45 (Q): HA 4.177 4.177 4.305 -0.128 RESID 45 (Q): C 175.454 175.454 174.711 0.743 RESID 45 (Q): CA 56.105 56.105 54.404 1.701 RESID 45 (Q): CB 30.398 30.398 29.622 0.776 RESID 45 (Q): H 7.634 7.634 7.540 0.094 RESID 46 (A): N 130.118 130.118 131.490 -1.372 RESID 46 (A): HA 4.933 4.933 4.577 0.356 RESID 46 (A): C 178.148 178.148 176.764 1.384 RESID 46 (A): CA 52.206 52.206 51.178 1.028 RESID 46 (A): CB 18.983 18.983 17.988 0.995 RESID 46 (A): H 8.894 8.894 8.643 0.251 RESID 47 (V): N 114.581 114.581 119.354 -4.773 RESID 47 (V): HA 5.408 5.408 4.652 0.756 RESID 47 (V): C 175.654 175.654 175.285 0.369 RESID 47 (V): CA 58.872 58.872 59.985 -1.113 RESID 47 (V): CB 37.129 37.129 33.307 3.822 RESID 47 (V): H 8.591 8.591 8.118 0.473 RESID 48 (T): N 113.346 113.346 113.923 -0.577 RESID 48 (T): HA 5.398 5.398 5.198 0.200 RESID 48 (T): C 177.527 177.527 174.303 3.224 RESID 48 (T): CA 60.253 60.253 60.221 0.032 RESID 48 (T): CB 71.323 71.323 68.920 2.403 RESID 48 (T): H 8.943 8.943 8.700 0.243 RESID 49 (F): N 116.531 116.531 122.432 -5.901 RESID 49 (F): HA 5.003 5.003 5.966 -0.963 RESID 49 (F): C 171.900 171.900 173.455 -1.555 RESID 49 (F): CA 56.589 56.589 54.473 2.116 RESID 49 (F): CB 39.741 39.741 42.547 -2.806 RESID 49 (F): H 8.214 8.214 8.600 -0.386 RESID 50 (D): N 118.134 118.134 120.589 -2.455 RESID 50 (D): HA 5.167 5.167 5.167 -0.000 RESID 50 (D): C 175.559 175.559 176.206 -0.647 RESID 50 (D): CA 53.971 53.971 52.699 1.272 RESID 50 (D): CB 43.986 43.986 43.152 0.834 RESID 50 (D): H 8.862 8.862 8.818 0.044 RESID 51 (V): N 120.815 120.815 127.382 -6.567 RESID 51 (V): HA 4.770 4.770 4.353 0.417 RESID 51 (V): C 175.378 175.378 176.367 -0.989 RESID 51 (V): CA 62.046 62.046 63.978 -1.932 RESID 51 (V): CB 33.854 33.854 32.104 1.750 RESID 51 (V): H 8.700 8.700 8.212 0.488 RESID 52 (E): N 127.575 127.575 127.655 -0.080 RESID 52 (E): HA 4.780 4.780 4.572 0.208 RESID 52 (E): C 175.436 175.436 175.847 -0.411 RESID 52 (E): CA 54.133 54.133 55.320 -1.187 RESID 52 (E): CB 32.295 32.295 31.648 0.647 RESID 52 (E): H 9.062 9.062 8.940 0.122 RESID 53 (E): N 124.119 124.119 121.162 2.957 RESID 53 (E): HA 4.260 4.260 4.466 -0.206 RESID 53 (E): C 176.436 176.436 175.985 0.451 RESID 53 (E): CA 56.417 56.417 55.940 0.478 RESID 53 (E): CB 29.392 29.392 30.923 -1.531 RESID 53 (E): H 8.808 8.808 8.829 -0.021 RESID 54 (G): N 113.794 113.794 111.903 1.891 RESID 54 (G): C 175.559 175.559 173.627 1.932 RESID 54 (G): CA 44.527 44.527 44.492 0.035 RESID 54 (G): H 7.822 7.822 8.052 -0.230 RESID 55 (Q): N 121.059 121.059 120.863 0.196 RESID 55 (Q): HA 4.757 4.757 4.453 0.304 RESID 55 (Q): C 177.419 177.419 175.367 2.052 RESID 55 (Q): CA 58.624 58.624 55.956 2.668 RESID 55 (Q): CB 29.233 29.233 28.015 1.218 RESID 55 (Q): H 8.685 8.685 8.670 0.015 RESID 56 (R): N 116.444 116.444 118.466 -2.022 RESID 56 (R): HA 4.426 4.426 4.421 0.005 RESID 56 (R): C 175.110 175.110 175.633 -0.523 RESID 56 (R): CA 54.836 54.836 56.406 -1.570 RESID 56 (R): CB 30.092 30.092 30.803 -0.711 RESID 56 (R): H 8.491 8.491 8.313 0.178 RESID 57 (G): N 107.667 107.667 109.233 -1.566 RESID 57 (G): CA 44.201 44.201 45.074 -0.873 RESID 57 (G): H 7.316 7.316 7.451 -0.135 RESID 58 (P): HA 4.810 4.810 5.066 -0.256 RESID 58 (P): C 176.345 176.345 176.189 0.156 RESID 58 (P): CA 63.118 63.118 62.113 1.005 RESID 58 (P): CB 32.517 32.517 32.587 -0.070 RESID 59 (Q): N 121.136 121.136 122.756 -1.620 RESID 59 (Q): HA 5.160 5.160 5.279 -0.119 RESID 59 (Q): C 173.910 173.910 175.876 -1.966 RESID 59 (Q): CA 54.284 54.284 53.908 0.376 RESID 59 (Q): CB 32.688 32.688 31.482 1.206 RESID 59 (Q): H 9.086 9.086 8.391 0.695 RESID 60 (A): N 123.241 123.241 122.071 1.170 RESID 60 (A): HA 4.878 4.878 4.725 0.153 RESID 60 (A): C 176.210 176.210 174.992 1.218 RESID 60 (A): CA 51.216 51.216 50.996 0.220 RESID 60 (A): CB 20.271 20.271 20.439 -0.168 RESID 60 (A): H 8.796 8.796 8.509 0.287 RESID 61 (A): N 123.741 123.741 125.347 -1.606 RESID 61 (A): HA 4.670 4.670 4.661 0.009 RESID 61 (A): C 175.840 175.840 175.641 0.199 RESID 61 (A): CA 50.868 50.868 50.347 0.521 RESID 61 (A): CB 23.063 23.063 22.504 0.559 RESID 61 (A): H 9.165 9.165 8.593 0.572 RESID 62 (N): N 118.727 118.727 116.811 1.916 RESID 62 (N): HA 4.250 4.250 4.357 -0.107 RESID 62 (N): C 178.093 178.093 173.742 4.351 RESID 62 (N): CA 53.967 53.967 54.141 -0.173 RESID 62 (N): CB 37.229 37.229 36.473 0.756 RESID 62 (N): H 9.288 9.288 8.461 0.827 RESID 63 (V): N 116.869 116.869 120.743 -3.874 RESID 63 (V): HA 4.383 4.383 4.348 0.035 RESID 63 (V): C 175.378 175.378 175.029 0.349 RESID 63 (V): CA 63.116 63.116 61.340 1.776 RESID 63 (V): CB 31.509 31.509 31.943 -0.434 RESID 63 (V): H 8.129 8.129 8.362 -0.233 RESID 64 (Q): N 127.534 127.534 128.720 -1.186 RESID 64 (Q): HA 4.777 4.777 4.480 0.297 RESID 64 (Q): CA 54.133 54.133 54.729 -0.596 RESID 64 (Q): CB 32.174 32.174 30.742 1.432 RESID 64 (Q): H 9.104 9.104 8.989 0.115 RESID 65 (K): N 122.593 122.593 126.552 -3.959 RESID 65 (K): HA 4.295 4.295 4.170 0.125 RESID 65 (K): C 175.520 175.520 175.449 0.071 RESID 65 (K): CA 57.760 57.760 57.346 0.414 RESID 65 (K): CB 32.714 32.714 32.726 -0.012 RESID 65 (K): H 8.637 8.637 8.630 0.007 N HA C CA CB H RESID 3 (Q): -5.028 0.102 0.538 -0.898 1.314 -0.331 RESID 4 (G): -4.569 ----- -0.639 0.888 ----- -0.502 RESID 5 (T): -3.994 0.468 -1.026 -1.562 2.340 0.300 RESID 6 (V): -2.740 -0.355 -0.650 2.443 1.547 0.185 RESID 7 (K): 7.473 0.225 -0.660 0.330 2.136 0.913 RESID 8 (W): -8.497 -0.207 -0.840 -0.847 -1.661 -0.719 RESID 9 (F): -3.394 -0.533 -1.045 2.317 0.750 0.416 RESID 10 (N): 0.706 0.421 -0.455 -0.445 0.921 0.008 RESID 11 (A): 1.355 0.680 -2.178 -0.028 -0.048 1.462 RESID 12 (E): -1.205 0.022 -2.491 -0.090 -0.204 -0.084 RESID 13 (K): -2.242 -0.023 -0.245 1.007 1.151 -0.410 RESID 14 (G): -2.018 ----- -0.516 1.774 ----- 0.146 RESID 15 (F): -3.944 -0.836 -1.463 -1.333 1.333 -0.634 RESID 16 (G): -1.031 ----- 2.190 -0.408 ----- -0.499 RESID 17 (F): -3.283 -0.623 0.272 -0.467 1.780 -1.294 RESID 18 (I): -0.101 -0.597 0.840 1.616 -1.119 0.137 RESID 19 (E): 2.853 -0.284 0.187 0.408 -0.014 0.879 RESID 20 (R): -1.484 -0.774 -1.234 0.575 0.931 0.358 RESID 21 (E): -0.984 0.080 0.336 -0.092 0.160 0.054 RESID 22 (N): -3.598 -0.058 0.924 0.200 0.162 0.302 RESID 23 (G): -2.404 ----- -0.138 -0.946 ----- 0.029 RESID 24 (D): -1.989 0.014 -0.033 -0.603 0.211 -0.265 RESID 25 (D): 0.985 0.044 1.230 1.407 0.810 0.909 RESID 26 (V): -2.154 -0.334 0.350 -0.116 -0.115 0.828 RESID 27 (F): 0.937 -1.495 -1.393 1.993 -0.197 -1.059 RESID 28 (V): -3.048 0.165 -3.076 -2.254 0.679 -0.539 RESID 29 (H): 4.526 -0.878 1.056 2.119 0.949 0.673 RESID 30 (F): 1.447 -0.712 ----- -0.007 -2.444 -1.354 RESID 31 (S): 4.499 -0.085 0.587 0.576 0.174 -0.172 RESID 32 (A): 1.499 0.039 1.304 0.750 0.780 0.362 RESID 33 (I): 0.844 0.014 0.930 0.295 -0.357 0.063 RESID 34 (Q): 1.571 -0.372 1.487 1.088 -1.383 0.491 RESID 35 (G): 0.887 ----- -0.059 -0.237 ----- 0.240 RESID 36 (D): -0.136 0.018 -0.927 1.016 1.425 -0.220 RESID 37 (G): -6.854 ----- 2.771 -0.359 ----- -0.065 RESID 38 (F): 0.572 -0.009 -0.114 3.661 -2.063 0.928 RESID 39 (K): 1.436 -0.259 -5.429 -0.080 -0.231 -0.213 RESID 40 (S): -2.751 -0.963 ----- -1.154 1.095 -0.395 RESID 41 (L): -8.481 0.034 -2.575 -1.719 2.234 -2.322 RESID 42 (D): -4.316 0.270 0.082 -1.323 1.580 -0.256 RESID 43 (E): -2.922 -0.346 -0.322 1.630 0.368 0.060 RESID 44 (G): 1.420 ----- -0.171 0.144 ----- -0.101 RESID 45 (Q): -0.605 -0.128 0.743 1.701 0.776 0.094 RESID 46 (A): -1.372 0.356 1.384 1.028 0.995 0.251 RESID 47 (V): -4.773 0.756 0.369 -1.113 3.822 0.473 RESID 48 (T): -0.577 0.200 3.224 0.032 2.403 0.243 RESID 49 (F): -5.901 -0.963 -1.555 2.116 -2.806 -0.386 RESID 50 (D): -2.455 -0.000 -0.647 1.272 0.834 0.044 RESID 51 (V): -6.567 0.417 -0.989 -1.932 1.750 0.488 RESID 52 (E): -0.080 0.208 -0.411 -1.187 0.647 0.122 RESID 53 (E): 2.957 -0.206 0.451 0.478 -1.531 -0.021 RESID 54 (G): 1.891 ----- 1.932 0.035 ----- -0.230 RESID 55 (Q): 0.196 0.304 2.052 2.668 1.218 0.015 RESID 56 (R): -2.022 0.005 -0.523 -1.570 -0.711 0.178 RESID 57 (G): -1.566 ----- ----- -0.873 ----- -0.135 RESID 58 (P): ----- -0.256 0.156 1.005 -0.070 ----- RESID 59 (Q): -1.620 -0.119 -1.966 0.376 1.206 0.695 RESID 60 (A): 1.170 0.153 1.218 0.220 -0.168 0.287 RESID 61 (A): -1.606 0.009 0.199 0.521 0.559 0.572 RESID 62 (N): 1.916 -0.107 4.351 -0.173 0.756 0.827 RESID 63 (V): -3.874 0.035 0.349 1.776 -0.434 -0.233 RESID 64 (Q): -1.186 0.297 ----- -0.596 1.432 0.115 RESID 65 (K): -3.959 0.125 0.071 0.414 -0.012 0.007 DATA CS_STAT_INFO N RMS: 3.304 ppm Count: 62 Average Difference: 1.293 +/- 3.065 ppm DATA CS_STAT_INFO HA RMS: 0.471 ppm Count: 73 Average Difference: 0.060 +/- 0.470 ppm DATA CS_STAT_INFO C RMS: 1.529 ppm Count: 60 Average Difference: 0.045 +/- 1.542 ppm DATA CS_STAT_INFO CA RMS: 1.262 ppm Count: 63 Average Difference: -0.277 +/- 1.241 ppm DATA CS_STAT_INFO CB RMS: 1.483 ppm Count: 55 Average Difference: -0.375 +/- 1.448 ppm DATA CS_STAT_INFO HN RMS: 0.603 ppm Count: 62 Average Difference: -0.028 +/- 0.607 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.926 4.926 4.184 0.742 RESID 2 (E): C 173.979 173.979 174.320 -0.341 RESID 2 (E): CB 26.849 26.849 29.613 -2.764 RESID 3 (Q): N 116.901 116.901 121.192 -4.291 RESID 3 (Q): HA 5.150 5.150 4.659 0.491 RESID 3 (Q): C 175.962 175.962 175.652 0.310 RESID 3 (Q): CA 54.124 54.124 55.249 -1.125 RESID 3 (Q): CB 31.938 31.938 29.502 2.436 RESID 3 (Q): H 8.202 8.202 7.975 0.227 RESID 4 (G): N 108.174 108.174 114.329 -6.155 RESID 4 (G): C 172.109 172.109 172.568 -0.459 RESID 4 (G): CA 45.614 45.614 44.228 1.386 RESID 4 (G): H 8.629 8.629 9.146 -0.517 RESID 5 (T): N 114.528 114.528 115.941 -1.413 RESID 5 (T): HA 5.210 5.210 5.071 0.140 RESID 5 (T): C 173.994 173.994 173.789 0.205 RESID 5 (T): CA 60.077 60.077 61.698 -1.621 RESID 5 (T): CB 71.635 71.635 71.771 -0.136 RESID 5 (T): H 8.417 8.417 8.133 0.284 RESID 6 (V): N 125.816 125.816 127.704 -1.888 RESID 6 (V): HA 3.521 3.521 3.907 -0.386 RESID 6 (V): C 175.620 175.620 175.309 0.311 RESID 6 (V): CA 65.068 65.068 63.915 1.153 RESID 6 (V): CB 31.632 31.632 31.167 0.465 RESID 6 (V): H 8.908 8.908 9.008 -0.099 RESID 7 (K): N 135.919 135.919 127.770 8.149 RESID 7 (K): HA 4.214 4.214 4.204 0.010 RESID 7 (K): C 175.913 175.913 176.414 -0.501 RESID 7 (K): CA 58.754 58.754 57.215 1.539 RESID 7 (K): CB 35.092 35.092 33.947 1.145 RESID 7 (K): H 9.260 9.260 8.493 0.767 RESID 8 (W): N 110.597 110.597 119.924 -9.327 RESID 8 (W): HA 4.567 4.567 4.839 -0.272 RESID 8 (W): C 173.327 173.327 175.063 -1.736 RESID 8 (W): CA 55.871 55.871 55.885 -0.014 RESID 8 (W): CB 30.675 30.675 31.297 -0.622 RESID 8 (W): H 7.372 7.372 7.686 -0.314 RESID 9 (F): N 120.373 120.373 124.836 -4.463 RESID 9 (F): HA 4.180 4.180 4.877 -0.697 RESID 9 (F): C 172.561 172.561 174.143 -1.582 RESID 9 (F): CA 59.110 59.110 56.561 2.549 RESID 9 (F): CB 42.287 42.287 40.362 1.925 RESID 9 (F): H 9.265 9.265 9.138 0.127 RESID 10 (N): N 127.710 127.710 126.684 1.026 RESID 10 (N): HA 4.933 4.933 4.609 0.324 RESID 10 (N): C 174.373 174.373 174.522 -0.149 RESID 10 (N): CA 51.898 51.898 52.248 -0.350 RESID 10 (N): CB 38.909 38.909 37.266 1.643 RESID 10 (N): H 8.223 8.223 8.376 -0.153 RESID 11 (A): N 129.186 129.186 125.257 3.929 RESID 11 (A): HA 4.303 4.303 3.485 0.818 RESID 11 (A): C 176.087 176.087 178.331 -2.244 RESID 11 (A): CA 53.809 53.809 54.608 -0.799 RESID 11 (A): CB 18.701 18.701 18.632 0.069 RESID 11 (A): H 9.119 9.119 7.376 1.743 RESID 12 (E): N 116.366 116.366 116.256 0.110 RESID 12 (E): HA 4.023 4.023 4.039 -0.016 RESID 12 (E): C 175.119 175.119 177.181 -2.062 RESID 12 (E): CA 58.448 58.448 57.820 0.628 RESID 12 (E): CB 29.156 29.156 29.174 -0.017 RESID 12 (E): H 8.082 8.082 8.323 -0.241 RESID 13 (K): N 113.821 113.821 117.049 -3.228 RESID 13 (K): HA 4.312 4.312 4.230 0.082 RESID 13 (K): C 177.130 177.130 176.892 0.238 RESID 13 (K): CA 56.812 56.812 55.530 1.282 RESID 13 (K): CB 34.614 34.614 33.160 1.454 RESID 13 (K): H 7.273 7.273 7.213 0.060 RESID 14 (G): N 105.929 105.929 108.033 -2.104 RESID 14 (G): C 172.485 172.485 173.161 -0.676 RESID 14 (G): CA 46.754 46.754 45.282 1.472 RESID 14 (G): H 8.370 8.370 8.081 0.289 RESID 15 (F): N 112.060 112.060 114.621 -2.561 RESID 15 (F): HA 4.814 4.814 5.392 -0.578 RESID 15 (F): C 171.414 171.414 172.837 -1.423 RESID 15 (F): CA 53.720 53.720 54.991 -1.271 RESID 15 (F): CB 42.723 42.723 40.612 2.111 RESID 15 (F): H 6.572 6.572 7.266 -0.694 RESID 16 (G): N 105.419 105.419 105.423 -0.004 RESID 16 (G): C 173.812 173.812 171.486 2.326 RESID 16 (G): CA 44.912 44.912 44.762 0.150 RESID 16 (G): H 7.851 7.851 8.023 -0.172 RESID 17 (F): N 115.154 115.154 118.801 -3.647 RESID 17 (F): HA 5.008 5.008 5.333 -0.325 RESID 17 (F): C 174.568 174.568 174.828 -0.260 RESID 17 (F): CA 56.724 56.724 56.663 0.061 RESID 17 (F): CB 45.189 45.189 42.215 2.974 RESID 17 (F): H 7.800 7.800 9.183 -1.383 RESID 18 (I): N 122.756 122.756 124.132 -1.376 RESID 18 (I): HA 4.061 4.061 4.628 -0.567 RESID 18 (I): C 174.459 174.459 175.299 -0.840 RESID 18 (I): CA 60.156 60.156 60.341 -0.185 RESID 18 (I): CB 41.379 41.379 39.663 1.716 RESID 18 (I): H 9.337 9.337 9.151 0.186 RESID 19 (E): N 126.777 126.777 127.551 -0.774 RESID 19 (E): HA 4.915 4.915 4.637 0.278 RESID 19 (E): C 175.169 175.169 174.817 0.352 RESID 19 (E): CA 54.980 54.980 55.470 -0.490 RESID 19 (E): CB 32.204 32.204 30.618 1.586 RESID 19 (E): H 9.294 9.294 9.161 0.133 RESID 20 (R): N 123.573 123.573 126.116 -2.543 RESID 20 (R): HA 4.020 4.020 4.730 -0.710 RESID 20 (R): C 176.345 176.345 177.084 -0.739 RESID 20 (R): CA 55.406 55.406 54.777 0.629 RESID 20 (R): CB 33.630 33.630 33.147 0.483 RESID 20 (R): H 9.290 9.290 7.803 1.487 RESID 21 (E): N 121.542 121.542 124.412 -2.870 RESID 21 (E): HA 4.100 4.100 4.016 0.084 RESID 21 (E): C 177.265 177.265 177.264 0.001 RESID 21 (E): CA 58.795 58.795 59.282 -0.487 RESID 21 (E): CB 29.908 29.908 29.000 0.908 RESID 21 (E): H 9.066 9.066 8.902 0.164 RESID 22 (N): N 115.336 115.336 116.230 -0.894 RESID 22 (N): HA 4.748 4.748 4.689 0.059 RESID 22 (N): C 174.806 174.806 176.361 -1.555 RESID 22 (N): CA 53.129 53.129 52.565 0.564 RESID 22 (N): CB 39.020 39.020 38.356 0.664 RESID 22 (N): H 8.257 8.257 7.997 0.260 RESID 23 (G): N 107.564 107.564 108.534 -0.970 RESID 23 (G): C 172.948 172.948 174.123 -1.175 RESID 23 (G): CA 44.696 44.696 45.334 -0.638 RESID 23 (G): H 7.866 7.866 8.109 -0.243 RESID 24 (D): N 120.038 120.038 122.102 -2.064 RESID 24 (D): HA 4.628 4.628 4.660 -0.032 RESID 24 (D): C 175.559 175.559 175.588 -0.029 RESID 24 (D): CA 54.453 54.453 53.574 0.879 RESID 24 (D): CB 41.544 41.544 40.813 0.730 RESID 24 (D): H 8.370 8.370 7.852 0.518 RESID 25 (D): N 120.666 120.666 123.263 -2.597 RESID 25 (D): HA 4.921 4.921 4.825 0.096 RESID 25 (D): C 176.258 176.258 176.462 -0.204 RESID 25 (D): CA 54.973 54.973 53.699 1.274 RESID 25 (D): CB 42.488 42.488 40.686 1.802 RESID 25 (D): H 8.698 8.698 7.977 0.721 RESID 26 (V): N 120.541 120.541 123.051 -2.510 RESID 26 (V): HA 4.346 4.346 4.262 0.084 RESID 26 (V): C 174.724 174.724 175.461 -0.737 RESID 26 (V): CA 60.847 60.847 62.215 -1.369 RESID 26 (V): CB 34.500 34.500 32.461 2.039 RESID 26 (V): H 9.365 9.365 8.969 0.396 RESID 27 (F): N 130.752 130.752 130.306 0.446 RESID 27 (F): HA 3.530 3.530 5.054 -1.524 RESID 27 (F): C 172.517 172.517 174.519 -2.002 RESID 27 (F): CA 58.978 58.978 56.916 2.062 RESID 27 (F): CB 39.934 39.934 40.309 -0.376 RESID 27 (F): H 8.335 8.335 9.188 -0.853 RESID 28 (V): N 124.530 124.530 128.637 -4.107 RESID 28 (V): HA 4.393 4.393 4.486 -0.093 RESID 28 (V): C 170.556 170.556 173.752 -3.196 RESID 28 (V): CA 57.706 57.706 59.543 -1.837 RESID 28 (V): CB 34.597 34.597 34.531 0.066 RESID 28 (V): H 7.411 7.411 8.423 -1.012 RESID 29 (H): N 127.448 127.448 122.264 5.184 RESID 29 (H): HA 4.559 4.559 5.264 -0.705 RESID 29 (H): C 177.582 177.582 176.621 0.961 RESID 29 (H): CA 55.739 55.739 53.157 2.582 RESID 29 (H): CB 33.542 33.542 32.437 1.105 RESID 29 (H): H 8.561 8.561 7.824 0.737 RESID 30 (F): N 122.691 122.691 118.674 4.017 RESID 30 (F): HA 3.862 3.862 4.237 -0.375 RESID 30 (F): CA 59.990 59.990 60.586 -0.596 RESID 30 (F): CB 36.480 36.480 38.497 -2.017 RESID 30 (F): H 7.970 7.970 8.733 -0.763 RESID 31 (S): N 118.356 118.356 114.899 3.457 RESID 31 (S): HA 3.858 3.858 4.251 -0.393 RESID 31 (S): C 175.382 175.382 174.173 1.209 RESID 31 (S): CA 59.761 59.761 59.425 0.336 RESID 31 (S): CB 62.630 62.630 63.247 -0.617 RESID 31 (S): H 7.623 7.623 7.501 0.122 RESID 32 (A): N 124.536 124.536 122.394 2.142 RESID 32 (A): HA 4.405 4.405 4.370 0.035 RESID 32 (A): C 177.706 177.706 176.287 1.419 RESID 32 (A): CA 52.384 52.384 51.783 0.601 RESID 32 (A): CB 21.173 21.173 20.335 0.838 RESID 32 (A): H 7.902 7.902 7.677 0.225 RESID 33 (I): N 121.051 121.051 120.401 0.650 RESID 33 (I): HA 3.841 3.841 3.964 -0.123 RESID 33 (I): C 175.517 175.517 175.082 0.435 RESID 33 (I): CA 62.252 62.252 61.032 1.220 RESID 33 (I): CB 37.984 37.984 39.042 -1.058 RESID 33 (I): H 7.595 7.595 7.220 0.375 RESID 34 (Q): N 126.803 126.803 125.468 1.335 RESID 34 (Q): HA 4.255 4.255 4.255 0.000 RESID 34 (Q): C 176.167 176.167 175.416 0.751 RESID 34 (Q): CA 55.872 55.872 56.046 -0.174 RESID 34 (Q): CB 29.510 29.510 28.348 1.162 RESID 34 (Q): H 8.714 8.714 8.597 0.117 RESID 35 (G): N 110.928 110.928 111.341 -0.413 RESID 35 (G): C 172.763 172.763 173.187 -0.424 RESID 35 (G): CA 44.838 44.838 45.081 -0.243 RESID 35 (G): H 8.411 8.411 8.345 0.066 RESID 36 (D): N 119.994 119.994 123.329 -3.335 RESID 36 (D): HA 4.799 4.799 4.458 0.341 RESID 36 (D): C 176.584 176.584 176.955 -0.371 RESID 36 (D): CA 53.957 53.957 54.351 -0.394 RESID 36 (D): CB 42.297 42.297 39.234 3.063 RESID 36 (D): H 8.319 8.319 8.318 0.001 RESID 37 (G): N 108.688 108.688 111.669 -2.981 RESID 37 (G): C 176.528 176.528 174.873 1.655 RESID 37 (G): CA 44.676 44.676 46.564 -1.888 RESID 37 (G): H 8.390 8.390 8.518 -0.128 RESID 38 (F): N 122.793 122.793 119.200 3.593 RESID 38 (F): HA 4.767 4.767 4.910 -0.143 RESID 38 (F): C 175.402 175.402 174.897 0.505 RESID 38 (F): CA 59.992 59.992 56.547 3.445 RESID 38 (F): CB 39.043 39.043 39.763 -0.720 RESID 38 (F): H 8.423 8.423 7.413 1.010 RESID 39 (K): N 123.349 123.349 121.884 1.465 RESID 39 (K): HA 4.333 4.333 4.476 -0.143 RESID 39 (K): C 169.990 169.990 175.992 -6.002 RESID 39 (K): CA 55.478 55.478 55.995 -0.517 RESID 39 (K): CB 32.335 32.335 32.839 -0.504 RESID 39 (K): H 8.592 8.592 7.582 1.010 RESID 40 (S): N 113.941 113.941 116.212 -2.271 RESID 40 (S): HA 3.673 3.673 4.639 -0.966 RESID 40 (S): CA 57.015 57.015 57.386 -0.371 RESID 40 (S): CB 64.589 64.589 65.563 -0.974 RESID 40 (S): H 7.444 7.444 8.382 -0.938 RESID 41 (L): N 117.107 117.107 119.893 -2.786 RESID 41 (L): HA 4.394 4.394 4.368 0.026 RESID 41 (L): C 173.917 173.917 175.778 -1.861 RESID 41 (L): CA 52.414 52.414 53.497 -1.083 RESID 41 (L): CB 46.815 46.815 43.256 3.559 RESID 41 (L): H 5.598 5.598 7.708 -2.110 RESID 42 (D): N 118.896 118.896 119.385 -0.489 RESID 42 (D): HA 4.894 4.894 4.700 0.194 RESID 42 (D): C 175.559 175.559 175.385 0.174 RESID 42 (D): CA 52.777 52.777 52.658 0.119 RESID 42 (D): CB 42.970 42.970 43.502 -0.531 RESID 42 (D): H 8.156 8.156 8.319 -0.163 RESID 43 (E): N 121.023 121.023 124.561 -3.538 RESID 43 (E): HA 3.518 3.518 4.104 -0.586 RESID 43 (E): C 177.211 177.211 177.031 0.180 RESID 43 (E): CA 58.444 58.444 56.661 1.783 RESID 43 (E): CB 29.531 29.531 28.756 0.775 RESID 43 (E): H 8.689 8.689 8.782 -0.093 RESID 44 (G): N 113.916 113.916 113.299 0.617 RESID 44 (G): C 173.870 173.870 173.736 0.134 RESID 44 (G): CA 45.194 45.194 44.676 0.518 RESID 44 (G): H 8.971 8.971 9.206 -0.235 RESID 45 (Q): N 120.533 120.533 120.898 -0.365 RESID 45 (Q): HA 4.177 4.177 4.410 -0.233 RESID 45 (Q): C 175.454 175.454 174.576 0.878 RESID 45 (Q): CA 56.105 56.105 54.288 1.817 RESID 45 (Q): CB 30.398 30.398 30.157 0.241 RESID 45 (Q): H 7.634 7.634 7.693 -0.059 RESID 46 (A): N 130.118 130.118 129.896 0.222 RESID 46 (A): HA 4.933 4.933 4.993 -0.060 RESID 46 (A): C 178.148 178.148 176.363 1.785 RESID 46 (A): CA 52.206 52.206 51.233 0.974 RESID 46 (A): CB 18.983 18.983 19.583 -0.600 RESID 46 (A): H 8.894 8.894 8.747 0.147 RESID 47 (V): N 114.581 114.581 117.269 -2.688 RESID 47 (V): HA 5.408 5.408 5.138 0.270 RESID 47 (V): C 175.654 175.654 174.602 1.052 RESID 47 (V): CA 58.872 58.872 59.289 -0.417 RESID 47 (V): CB 37.129 37.129 36.080 1.049 RESID 47 (V): H 8.591 8.591 9.089 -0.498 RESID 48 (T): N 113.346 113.346 115.419 -2.073 RESID 48 (T): HA 5.398 5.398 5.289 0.109 RESID 48 (T): C 177.527 177.527 174.672 2.855 RESID 48 (T): CA 60.253 60.253 59.898 0.355 RESID 48 (T): CB 71.323 71.323 69.409 1.914 RESID 48 (T): H 8.943 8.943 8.893 0.050 RESID 49 (F): N 116.531 116.531 122.366 -5.835 RESID 49 (F): HA 5.003 5.003 5.826 -0.823 RESID 49 (F): C 171.900 171.900 174.415 -2.515 RESID 49 (F): CA 56.589 56.589 54.537 2.052 RESID 49 (F): CB 39.741 39.741 42.371 -2.630 RESID 49 (F): H 8.214 8.214 7.757 0.457 RESID 50 (D): N 118.134 118.134 121.276 -3.142 RESID 50 (D): HA 5.167 5.167 4.796 0.370 RESID 50 (D): C 175.559 175.559 175.430 0.129 RESID 50 (D): CA 53.971 53.971 52.983 0.988 RESID 50 (D): CB 43.986 43.986 42.760 1.226 RESID 50 (D): H 8.862 8.862 8.700 0.162 RESID 51 (V): N 120.815 120.815 126.485 -5.670 RESID 51 (V): HA 4.770 4.770 4.277 0.493 RESID 51 (V): C 175.378 175.378 174.797 0.581 RESID 51 (V): CA 62.046 62.046 62.557 -0.511 RESID 51 (V): CB 33.854 33.854 32.467 1.387 RESID 51 (V): H 8.700 8.700 8.622 0.078 RESID 52 (E): N 127.575 127.575 130.491 -2.916 RESID 52 (E): HA 4.780 4.780 4.560 0.220 RESID 52 (E): C 175.436 175.436 174.988 0.448 RESID 52 (E): CA 54.133 54.133 54.902 -0.769 RESID 52 (E): CB 32.295 32.295 31.346 0.949 RESID 52 (E): H 9.062 9.062 8.822 0.240 RESID 53 (E): N 124.119 124.119 126.094 -1.975 RESID 53 (E): HA 4.260 4.260 5.328 -1.068 RESID 53 (E): C 176.436 176.436 175.656 0.780 RESID 53 (E): CA 56.417 56.417 54.567 1.850 RESID 53 (E): CB 29.392 29.392 31.442 -2.050 RESID 53 (E): H 8.808 8.808 8.732 0.076 RESID 54 (G): N 113.794 113.794 113.498 0.296 RESID 54 (G): C 175.559 175.559 175.424 0.135 RESID 54 (G): CA 44.527 44.527 45.186 -0.659 RESID 54 (G): H 7.822 7.822 8.693 -0.871 RESID 55 (Q): N 121.059 121.059 119.622 1.437 RESID 55 (Q): HA 4.757 4.757 4.313 0.444 RESID 55 (Q): C 177.419 177.419 177.535 -0.116 RESID 55 (Q): CA 58.624 58.624 57.694 0.930 RESID 55 (Q): CB 29.233 29.233 28.651 0.582 RESID 55 (Q): H 8.685 8.685 8.573 0.112 RESID 56 (R): N 116.444 116.444 117.076 -0.632 RESID 56 (R): HA 4.426 4.426 4.388 0.038 RESID 56 (R): C 175.110 175.110 176.742 -1.632 RESID 56 (R): CA 54.836 54.836 55.098 -0.262 RESID 56 (R): CB 30.092 30.092 29.662 0.430 RESID 56 (R): H 8.491 8.491 8.255 0.236 RESID 57 (G): N 107.667 107.667 107.973 -0.306 RESID 57 (G): CA 44.201 44.201 44.512 -0.311 RESID 57 (G): H 7.316 7.316 7.417 -0.101 RESID 58 (P): HA 4.810 4.810 4.971 -0.161 RESID 58 (P): C 176.345 176.345 175.346 0.999 RESID 58 (P): CA 63.118 63.118 62.516 0.602 RESID 58 (P): CB 32.517 32.517 30.975 1.542 RESID 59 (Q): N 121.136 121.136 123.021 -1.885 RESID 59 (Q): HA 5.160 5.160 5.299 -0.139 RESID 59 (Q): C 173.910 173.910 174.342 -0.432 RESID 59 (Q): CA 54.284 54.284 52.931 1.353 RESID 59 (Q): CB 32.688 32.688 31.851 0.837 RESID 59 (Q): H 9.086 9.086 9.184 -0.098 RESID 60 (A): N 123.241 123.241 126.312 -3.071 RESID 60 (A): HA 4.878 4.878 4.658 0.220 RESID 60 (A): C 176.210 176.210 175.622 0.588 RESID 60 (A): CA 51.216 51.216 51.153 0.063 RESID 60 (A): CB 20.271 20.271 19.911 0.360 RESID 60 (A): H 8.796 8.796 8.699 0.097 RESID 61 (A): N 123.741 123.741 125.214 -1.473 RESID 61 (A): HA 4.670 4.670 4.605 0.065 RESID 61 (A): C 175.840 175.840 175.807 0.033 RESID 61 (A): CA 50.868 50.868 50.433 0.435 RESID 61 (A): CB 23.063 23.063 22.772 0.291 RESID 61 (A): H 9.165 9.165 8.686 0.479 RESID 62 (N): N 118.727 118.727 117.998 0.729 RESID 62 (N): HA 4.250 4.250 4.335 -0.085 RESID 62 (N): C 178.093 178.093 173.632 4.461 RESID 62 (N): CA 53.967 53.967 54.096 -0.129 RESID 62 (N): CB 37.229 37.229 37.227 0.002 RESID 62 (N): H 9.288 9.288 8.690 0.598 RESID 63 (V): N 116.869 116.869 122.137 -5.268 RESID 63 (V): HA 4.383 4.383 4.223 0.160 RESID 63 (V): C 175.378 175.378 174.849 0.529 RESID 63 (V): CA 63.116 63.116 62.315 0.801 RESID 63 (V): CB 31.509 31.509 31.517 -0.008 RESID 63 (V): H 8.129 8.129 8.352 -0.223 RESID 64 (Q): N 127.534 127.534 128.241 -0.707 RESID 64 (Q): HA 4.777 4.777 4.643 0.134 RESID 64 (Q): CA 54.133 54.133 53.982 0.151 RESID 64 (Q): CB 32.174 32.174 31.660 0.514 RESID 64 (Q): H 9.104 9.104 8.605 0.499 RESID 65 (K): N 122.593 122.593 123.127 -0.534 RESID 65 (K): HA 4.295 4.295 4.193 0.102 RESID 65 (K): C 175.520 175.520 175.965 -0.445 RESID 65 (K): CA 57.760 57.760 56.635 1.125 RESID 65 (K): CB 32.714 32.714 33.007 -0.293 RESID 65 (K): H 8.637 8.637 8.616 0.021 N HA C CA CB H RESID 3 (Q): -4.291 0.491 0.310 -1.125 2.436 0.227 RESID 4 (G): -6.155 ----- -0.459 1.386 ----- -0.517 RESID 5 (T): -1.413 0.140 0.205 -1.621 -0.136 0.284 RESID 6 (V): -1.888 -0.386 0.311 1.153 0.465 -0.099 RESID 7 (K): 8.149 0.010 -0.501 1.539 1.145 0.767 RESID 8 (W): -9.327 -0.272 -1.736 -0.014 -0.622 -0.314 RESID 9 (F): -4.463 -0.697 -1.582 2.549 1.925 0.127 RESID 10 (N): 1.026 0.324 -0.149 -0.350 1.643 -0.153 RESID 11 (A): 3.929 0.818 -2.244 -0.799 0.069 1.743 RESID 12 (E): 0.110 -0.016 -2.062 0.628 -0.017 -0.241 RESID 13 (K): -3.228 0.082 0.238 1.282 1.454 0.060 RESID 14 (G): -2.104 ----- -0.676 1.472 ----- 0.289 RESID 15 (F): -2.561 -0.578 -1.423 -1.271 2.111 -0.694 RESID 16 (G): -0.004 ----- 2.326 0.150 ----- -0.172 RESID 17 (F): -3.647 -0.325 -0.260 0.061 2.974 -1.383 RESID 18 (I): -1.376 -0.567 -0.840 -0.185 1.716 0.186 RESID 19 (E): -0.774 0.278 0.352 -0.490 1.586 0.133 RESID 20 (R): -2.543 -0.710 -0.739 0.629 0.483 1.487 RESID 21 (E): -2.870 0.084 0.001 -0.487 0.908 0.164 RESID 22 (N): -0.894 0.059 -1.555 0.564 0.664 0.260 RESID 23 (G): -0.970 ----- -1.175 -0.638 ----- -0.243 RESID 24 (D): -2.064 -0.032 -0.029 0.879 0.730 0.518 RESID 25 (D): -2.597 0.096 -0.204 1.274 1.802 0.721 RESID 26 (V): -2.510 0.084 -0.737 -1.369 2.039 0.396 RESID 27 (F): 0.446 -1.524 -2.002 2.062 -0.376 -0.853 RESID 28 (V): -4.107 -0.093 -3.196 -1.837 0.066 -1.012 RESID 29 (H): 5.184 -0.705 0.961 2.582 1.105 0.737 RESID 30 (F): 4.017 -0.375 ----- -0.596 -2.017 -0.763 RESID 31 (S): 3.457 -0.393 1.209 0.336 -0.617 0.122 RESID 32 (A): 2.142 0.035 1.419 0.601 0.838 0.225 RESID 33 (I): 0.650 -0.123 0.435 1.220 -1.058 0.375 RESID 34 (Q): 1.335 0.000 0.751 -0.174 1.162 0.117 RESID 35 (G): -0.413 ----- -0.424 -0.243 ----- 0.066 RESID 36 (D): -3.335 0.341 -0.371 -0.394 3.063 0.001 RESID 37 (G): -2.981 ----- 1.655 -1.888 ----- -0.128 RESID 38 (F): 3.593 -0.143 0.505 3.445 -0.720 1.010 RESID 39 (K): 1.465 -0.143 -6.002 -0.517 -0.504 1.010 RESID 40 (S): -2.271 -0.966 ----- -0.371 -0.974 -0.938 RESID 41 (L): -2.786 0.026 -1.861 -1.083 3.559 -2.110 RESID 42 (D): -0.489 0.194 0.174 0.119 -0.531 -0.163 RESID 43 (E): -3.538 -0.586 0.180 1.783 0.775 -0.093 RESID 44 (G): 0.617 ----- 0.134 0.518 ----- -0.235 RESID 45 (Q): -0.365 -0.233 0.878 1.817 0.241 -0.059 RESID 46 (A): 0.222 -0.060 1.785 0.974 -0.600 0.147 RESID 47 (V): -2.688 0.270 1.052 -0.417 1.049 -0.498 RESID 48 (T): -2.073 0.109 2.855 0.355 1.914 0.050 RESID 49 (F): -5.835 -0.823 -2.515 2.052 -2.630 0.457 RESID 50 (D): -3.142 0.370 0.129 0.988 1.226 0.162 RESID 51 (V): -5.670 0.493 0.581 -0.511 1.387 0.078 RESID 52 (E): -2.916 0.220 0.448 -0.769 0.949 0.240 RESID 53 (E): -1.975 -1.068 0.780 1.850 -2.050 0.076 RESID 54 (G): 0.296 ----- 0.135 -0.659 ----- -0.871 RESID 55 (Q): 1.437 0.444 -0.116 0.930 0.582 0.112 RESID 56 (R): -0.632 0.038 -1.632 -0.262 0.430 0.236 RESID 57 (G): -0.306 ----- ----- -0.311 ----- -0.101 RESID 58 (P): ----- -0.161 0.999 0.602 1.542 ----- RESID 59 (Q): -1.885 -0.139 -0.432 1.353 0.837 -0.098 RESID 60 (A): -3.071 0.220 0.588 0.063 0.360 0.097 RESID 61 (A): -1.473 0.065 0.033 0.435 0.291 0.479 RESID 62 (N): 0.729 -0.085 4.461 -0.129 0.002 0.598 RESID 63 (V): -5.268 0.160 0.529 0.801 -0.008 -0.223 RESID 64 (Q): -0.707 0.134 ----- 0.151 0.514 0.499 RESID 65 (K): -0.534 0.102 -0.445 1.125 -0.293 0.021 DATA CS_STAT_INFO N RMS: 3.136 ppm Count: 62 Average Difference: 1.215 +/- 2.915 ppm DATA CS_STAT_INFO HA RMS: 0.470 ppm Count: 73 Average Difference: 0.034 +/- 0.472 ppm DATA CS_STAT_INFO C RMS: 1.511 ppm Count: 60 Average Difference: 0.155 +/- 1.516 ppm DATA CS_STAT_INFO CA RMS: 1.166 ppm Count: 63 Average Difference: -0.337 +/- 1.125 ppm DATA CS_STAT_INFO CB RMS: 1.419 ppm Count: 55 Average Difference: -0.548 +/- 1.321 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 62 Average Difference: -0.037 +/- 0.613 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.926 4.926 4.280 0.646 RESID 2 (E): C 173.979 173.979 174.481 -0.502 RESID 2 (E): CB 26.849 26.849 28.393 -1.544 RESID 3 (Q): N 116.901 116.901 124.242 -7.341 RESID 3 (Q): HA 5.150 5.150 4.850 0.300 RESID 3 (Q): C 175.962 175.962 175.782 0.180 RESID 3 (Q): CA 54.124 54.124 54.946 -0.822 RESID 3 (Q): CB 31.938 31.938 30.814 1.124 RESID 3 (Q): H 8.202 8.202 8.013 0.189 RESID 4 (G): N 108.174 108.174 111.209 -3.035 RESID 4 (G): C 172.109 172.109 172.305 -0.196 RESID 4 (G): CA 45.614 45.614 44.373 1.241 RESID 4 (G): H 8.629 8.629 9.085 -0.456 RESID 5 (T): N 114.528 114.528 116.204 -1.676 RESID 5 (T): HA 5.210 5.210 4.931 0.279 RESID 5 (T): C 173.994 173.994 173.957 0.037 RESID 5 (T): CA 60.077 60.077 61.610 -1.533 RESID 5 (T): CB 71.635 71.635 71.424 0.211 RESID 5 (T): H 8.417 8.417 8.005 0.412 RESID 6 (V): N 125.816 125.816 128.411 -2.595 RESID 6 (V): HA 3.521 3.521 3.820 -0.299 RESID 6 (V): C 175.620 175.620 175.887 -0.267 RESID 6 (V): CA 65.068 65.068 63.657 1.411 RESID 6 (V): CB 31.632 31.632 30.760 0.872 RESID 6 (V): H 8.908 8.908 8.493 0.415 RESID 7 (K): N 135.919 135.919 130.013 5.906 RESID 7 (K): HA 4.214 4.214 4.220 -0.006 RESID 7 (K): C 175.913 175.913 175.894 0.019 RESID 7 (K): CA 58.754 58.754 58.464 0.290 RESID 7 (K): CB 35.092 35.092 32.917 2.175 RESID 7 (K): H 9.260 9.260 8.052 1.208 RESID 8 (W): N 110.597 110.597 115.300 -4.703 RESID 8 (W): HA 4.567 4.567 4.795 -0.228 RESID 8 (W): C 173.327 173.327 173.562 -0.235 RESID 8 (W): CA 55.871 55.871 55.627 0.244 RESID 8 (W): CB 30.675 30.675 30.308 0.367 RESID 8 (W): H 7.372 7.372 7.123 0.249 RESID 9 (F): N 120.373 120.373 122.113 -1.740 RESID 9 (F): HA 4.180 4.180 4.883 -0.703 RESID 9 (F): C 172.561 172.561 174.188 -1.627 RESID 9 (F): CA 59.110 59.110 56.810 2.300 RESID 9 (F): CB 42.287 42.287 41.591 0.696 RESID 9 (F): H 9.265 9.265 8.720 0.545 RESID 10 (N): N 127.710 127.710 127.174 0.536 RESID 10 (N): HA 4.933 4.933 4.511 0.422 RESID 10 (N): C 174.373 174.373 174.625 -0.252 RESID 10 (N): CA 51.898 51.898 52.196 -0.298 RESID 10 (N): CB 38.909 38.909 37.047 1.862 RESID 10 (N): H 8.223 8.223 8.277 -0.054 RESID 11 (A): N 129.186 129.186 126.267 2.919 RESID 11 (A): HA 4.303 4.303 3.385 0.918 RESID 11 (A): C 176.087 176.087 178.499 -2.412 RESID 11 (A): CA 53.809 53.809 54.889 -1.080 RESID 11 (A): CB 18.701 18.701 18.797 -0.096 RESID 11 (A): H 9.119 9.119 7.462 1.657 RESID 12 (E): N 116.366 116.366 116.405 -0.039 RESID 12 (E): HA 4.023 4.023 3.998 0.025 RESID 12 (E): C 175.119 175.119 177.320 -2.201 RESID 12 (E): CA 58.448 58.448 58.036 0.412 RESID 12 (E): CB 29.156 29.156 29.112 0.044 RESID 12 (E): H 8.082 8.082 8.331 -0.249 RESID 13 (K): N 113.821 113.821 116.890 -3.069 RESID 13 (K): HA 4.312 4.312 4.244 0.068 RESID 13 (K): C 177.130 177.130 177.090 0.040 RESID 13 (K): CA 56.812 56.812 55.551 1.261 RESID 13 (K): CB 34.614 34.614 32.892 1.722 RESID 13 (K): H 7.273 7.273 7.126 0.147 RESID 14 (G): N 105.929 105.929 107.608 -1.679 RESID 14 (G): C 172.485 172.485 173.305 -0.820 RESID 14 (G): CA 46.754 46.754 45.270 1.484 RESID 14 (G): H 8.370 8.370 8.009 0.361 RESID 15 (F): N 112.060 112.060 115.502 -3.442 RESID 15 (F): HA 4.814 4.814 5.516 -0.702 RESID 15 (F): C 171.414 171.414 172.923 -1.509 RESID 15 (F): CA 53.720 53.720 55.054 -1.334 RESID 15 (F): CB 42.723 42.723 40.642 2.081 RESID 15 (F): H 6.572 6.572 7.038 -0.466 RESID 16 (G): N 105.419 105.419 106.738 -1.319 RESID 16 (G): C 173.812 173.812 171.488 2.324 RESID 16 (G): CA 44.912 44.912 43.657 1.255 RESID 16 (G): H 7.851 7.851 8.712 -0.861 RESID 17 (F): N 115.154 115.154 117.637 -2.483 RESID 17 (F): HA 5.008 5.008 5.469 -0.461 RESID 17 (F): C 174.568 174.568 174.572 -0.004 RESID 17 (F): CA 56.724 56.724 56.237 0.487 RESID 17 (F): CB 45.189 45.189 42.618 2.571 RESID 17 (F): H 7.800 7.800 8.280 -0.480 RESID 18 (I): N 122.756 122.756 123.379 -0.623 RESID 18 (I): HA 4.061 4.061 4.568 -0.507 RESID 18 (I): C 174.459 174.459 175.216 -0.757 RESID 18 (I): CA 60.156 60.156 60.025 0.131 RESID 18 (I): CB 41.379 41.379 39.935 1.444 RESID 18 (I): H 9.337 9.337 8.613 0.724 RESID 19 (E): N 126.777 126.777 126.263 0.514 RESID 19 (E): HA 4.915 4.915 4.448 0.467 RESID 19 (E): C 175.169 175.169 175.296 -0.127 RESID 19 (E): CA 54.980 54.980 55.792 -0.812 RESID 19 (E): CB 32.204 32.204 30.629 1.575 RESID 19 (E): H 9.294 9.294 8.475 0.819 RESID 20 (R): N 123.573 123.573 124.207 -0.634 RESID 20 (R): HA 4.020 4.020 4.739 -0.719 RESID 20 (R): C 176.345 176.345 177.886 -1.541 RESID 20 (R): CA 55.406 55.406 54.607 0.799 RESID 20 (R): CB 33.630 33.630 32.718 0.912 RESID 20 (R): H 9.290 9.290 7.666 1.624 RESID 21 (E): N 121.542 121.542 122.833 -1.291 RESID 21 (E): HA 4.100 4.100 4.008 0.092 RESID 21 (E): C 177.265 177.265 177.094 0.171 RESID 21 (E): CA 58.795 58.795 59.564 -0.769 RESID 21 (E): CB 29.908 29.908 28.973 0.936 RESID 21 (E): H 9.066 9.066 9.095 -0.029 RESID 22 (N): N 115.336 115.336 115.014 0.322 RESID 22 (N): HA 4.748 4.748 4.695 0.053 RESID 22 (N): C 174.806 174.806 176.481 -1.675 RESID 22 (N): CA 53.129 53.129 53.062 0.067 RESID 22 (N): CB 39.020 39.020 38.088 0.932 RESID 22 (N): H 8.257 8.257 8.301 -0.044 RESID 23 (G): N 107.564 107.564 107.858 -0.294 RESID 23 (G): C 172.948 172.948 173.377 -0.429 RESID 23 (G): CA 44.696 44.696 44.990 -0.294 RESID 23 (G): H 7.866 7.866 7.986 -0.120 RESID 24 (D): N 120.038 120.038 121.527 -1.489 RESID 24 (D): HA 4.628 4.628 4.585 0.043 RESID 24 (D): C 175.559 175.559 175.764 -0.205 RESID 24 (D): CA 54.453 54.453 54.081 0.371 RESID 24 (D): CB 41.544 41.544 40.686 0.858 RESID 24 (D): H 8.370 8.370 8.170 0.200 RESID 25 (D): N 120.666 120.666 123.568 -2.902 RESID 25 (D): HA 4.921 4.921 4.589 0.332 RESID 25 (D): C 176.258 176.258 176.552 -0.294 RESID 25 (D): CA 54.973 54.973 53.771 1.202 RESID 25 (D): CB 42.488 42.488 39.754 2.734 RESID 25 (D): H 8.698 8.698 7.953 0.745 RESID 26 (V): N 120.541 120.541 122.245 -1.704 RESID 26 (V): HA 4.346 4.346 3.961 0.385 RESID 26 (V): C 174.724 174.724 175.765 -1.041 RESID 26 (V): CA 60.847 60.847 63.122 -2.275 RESID 26 (V): CB 34.500 34.500 32.269 2.231 RESID 26 (V): H 9.365 9.365 8.664 0.701 RESID 27 (F): N 130.752 130.752 130.295 0.457 RESID 27 (F): HA 3.530 3.530 4.727 -1.197 RESID 27 (F): C 172.517 172.517 174.135 -1.618 RESID 27 (F): CA 58.978 58.978 57.795 1.183 RESID 27 (F): CB 39.934 39.934 39.922 0.012 RESID 27 (F): H 8.335 8.335 8.240 0.095 RESID 28 (V): N 124.530 124.530 128.182 -3.652 RESID 28 (V): HA 4.393 4.393 4.469 -0.076 RESID 28 (V): C 170.556 170.556 173.467 -2.911 RESID 28 (V): CA 57.706 57.706 59.328 -1.622 RESID 28 (V): CB 34.597 34.597 35.041 -0.444 RESID 28 (V): H 7.411 7.411 8.257 -0.846 RESID 29 (H): N 127.448 127.448 123.488 3.960 RESID 29 (H): HA 4.559 4.559 5.347 -0.788 RESID 29 (H): C 177.582 177.582 176.261 1.321 RESID 29 (H): CA 55.739 55.739 53.344 2.395 RESID 29 (H): CB 33.542 33.542 32.547 0.995 RESID 29 (H): H 8.561 8.561 7.992 0.569 RESID 30 (F): N 122.691 122.691 121.420 1.271 RESID 30 (F): HA 3.862 3.862 4.400 -0.538 RESID 30 (F): CA 59.990 59.990 60.191 -0.202 RESID 30 (F): CB 36.480 36.480 38.947 -2.467 RESID 30 (F): H 7.970 7.970 8.571 -0.601 RESID 31 (S): N 118.356 118.356 113.737 4.619 RESID 31 (S): HA 3.858 3.858 4.128 -0.270 RESID 31 (S): C 175.382 175.382 174.297 1.085 RESID 31 (S): CA 59.761 59.761 58.219 1.542 RESID 31 (S): CB 62.630 62.630 62.834 -0.203 RESID 31 (S): H 7.623 7.623 7.668 -0.045 RESID 32 (A): N 124.536 124.536 122.924 1.612 RESID 32 (A): HA 4.405 4.405 4.425 -0.020 RESID 32 (A): C 177.706 177.706 175.865 1.841 RESID 32 (A): CA 52.384 52.384 51.542 0.842 RESID 32 (A): CB 21.173 21.173 20.718 0.455 RESID 32 (A): H 7.902 7.902 7.753 0.149 RESID 33 (I): N 121.051 121.051 119.412 1.639 RESID 33 (I): HA 3.841 3.841 3.926 -0.085 RESID 33 (I): C 175.517 175.517 175.425 0.092 RESID 33 (I): CA 62.252 62.252 61.532 0.720 RESID 33 (I): CB 37.984 37.984 38.486 -0.502 RESID 33 (I): H 7.595 7.595 7.191 0.404 RESID 34 (Q): N 126.803 126.803 121.501 5.302 RESID 34 (Q): HA 4.255 4.255 4.361 -0.106 RESID 34 (Q): C 176.167 176.167 175.774 0.393 RESID 34 (Q): CA 55.872 55.872 55.184 0.688 RESID 34 (Q): CB 29.510 29.510 29.661 -0.151 RESID 34 (Q): H 8.714 8.714 8.488 0.226 RESID 35 (G): N 110.928 110.928 105.982 4.946 RESID 35 (G): C 172.763 172.763 173.073 -0.310 RESID 35 (G): CA 44.838 44.838 44.859 -0.021 RESID 35 (G): H 8.411 8.411 8.492 -0.081 RESID 36 (D): N 119.994 119.994 119.085 0.909 RESID 36 (D): HA 4.799 4.799 4.666 0.133 RESID 36 (D): C 176.584 176.584 177.272 -0.688 RESID 36 (D): CA 53.957 53.957 52.743 1.214 RESID 36 (D): CB 42.297 42.297 40.883 1.415 RESID 36 (D): H 8.319 8.319 7.821 0.498 RESID 37 (G): N 108.688 108.688 112.531 -3.843 RESID 37 (G): C 176.528 176.528 173.537 2.991 RESID 37 (G): CA 44.676 44.676 45.872 -1.196 RESID 37 (G): H 8.390 8.390 8.717 -0.327 RESID 38 (F): N 122.793 122.793 119.353 3.440 RESID 38 (F): HA 4.767 4.767 4.805 -0.038 RESID 38 (F): C 175.402 175.402 174.605 0.797 RESID 38 (F): CA 59.992 59.992 56.301 3.691 RESID 38 (F): CB 39.043 39.043 42.208 -3.165 RESID 38 (F): H 8.423 8.423 7.735 0.688 RESID 39 (K): N 123.349 123.349 119.895 3.454 RESID 39 (K): HA 4.333 4.333 4.493 -0.160 RESID 39 (K): C 169.990 169.990 175.264 -5.274 RESID 39 (K): CA 55.478 55.478 55.525 -0.047 RESID 39 (K): CB 32.335 32.335 32.111 0.224 RESID 39 (K): H 8.592 8.592 8.541 0.051 RESID 40 (S): N 113.941 113.941 113.957 -0.016 RESID 40 (S): HA 3.673 3.673 4.569 -0.896 RESID 40 (S): CA 57.015 57.015 56.786 0.229 RESID 40 (S): CB 64.589 64.589 65.666 -1.077 RESID 40 (S): H 7.444 7.444 7.881 -0.437 RESID 41 (L): N 117.107 117.107 122.827 -5.720 RESID 41 (L): HA 4.394 4.394 4.342 0.052 RESID 41 (L): C 173.917 173.917 176.516 -2.599 RESID 41 (L): CA 52.414 52.414 54.268 -1.854 RESID 41 (L): CB 46.815 46.815 42.717 4.098 RESID 41 (L): H 5.598 5.598 8.152 -2.554 RESID 42 (D): N 118.896 118.896 123.093 -4.197 RESID 42 (D): HA 4.894 4.894 4.661 0.233 RESID 42 (D): C 175.559 175.559 175.453 0.106 RESID 42 (D): CA 52.777 52.777 53.708 -0.931 RESID 42 (D): CB 42.970 42.970 41.727 1.243 RESID 42 (D): H 8.156 8.156 8.521 -0.365 RESID 43 (E): N 121.023 121.023 124.704 -3.681 RESID 43 (E): HA 3.518 3.518 4.132 -0.614 RESID 43 (E): C 177.211 177.211 177.709 -0.498 RESID 43 (E): CA 58.444 58.444 57.768 0.676 RESID 43 (E): CB 29.531 29.531 29.247 0.284 RESID 43 (E): H 8.689 8.689 8.864 -0.175 RESID 44 (G): N 113.916 113.916 113.280 0.636 RESID 44 (G): C 173.870 173.870 174.128 -0.258 RESID 44 (G): CA 45.194 45.194 44.923 0.271 RESID 44 (G): H 8.971 8.971 9.196 -0.225 RESID 45 (Q): N 120.533 120.533 122.115 -1.582 RESID 45 (Q): HA 4.177 4.177 4.390 -0.213 RESID 45 (Q): C 175.454 175.454 174.982 0.472 RESID 45 (Q): CA 56.105 56.105 54.415 1.690 RESID 45 (Q): CB 30.398 30.398 29.494 0.904 RESID 45 (Q): H 7.634 7.634 7.718 -0.084 RESID 46 (A): N 130.118 130.118 130.121 -0.003 RESID 46 (A): HA 4.933 4.933 4.724 0.209 RESID 46 (A): C 178.148 178.148 176.490 1.658 RESID 46 (A): CA 52.206 52.206 51.958 0.248 RESID 46 (A): CB 18.983 18.983 19.448 -0.465 RESID 46 (A): H 8.894 8.894 8.783 0.111 RESID 47 (V): N 114.581 114.581 116.813 -2.232 RESID 47 (V): HA 5.408 5.408 5.222 0.186 RESID 47 (V): C 175.654 175.654 174.805 0.849 RESID 47 (V): CA 58.872 58.872 59.225 -0.353 RESID 47 (V): CB 37.129 37.129 35.981 1.148 RESID 47 (V): H 8.591 8.591 9.166 -0.575 RESID 48 (T): N 113.346 113.346 115.080 -1.734 RESID 48 (T): HA 5.398 5.398 5.335 0.063 RESID 48 (T): C 177.527 177.527 174.477 3.050 RESID 48 (T): CA 60.253 60.253 59.886 0.367 RESID 48 (T): CB 71.323 71.323 69.808 1.515 RESID 48 (T): H 8.943 8.943 8.931 0.012 RESID 49 (F): N 116.531 116.531 122.118 -5.587 RESID 49 (F): HA 5.003 5.003 5.871 -0.868 RESID 49 (F): C 171.900 171.900 173.252 -1.352 RESID 49 (F): CA 56.589 56.589 54.990 1.599 RESID 49 (F): CB 39.741 39.741 42.420 -2.679 RESID 49 (F): H 8.214 8.214 8.326 -0.112 RESID 50 (D): N 118.134 118.134 118.844 -0.710 RESID 50 (D): HA 5.167 5.167 5.119 0.048 RESID 50 (D): C 175.559 175.559 175.762 -0.203 RESID 50 (D): CA 53.971 53.971 52.136 1.835 RESID 50 (D): CB 43.986 43.986 44.413 -0.427 RESID 50 (D): H 8.862 8.862 8.336 0.526 RESID 51 (V): N 120.815 120.815 124.090 -3.275 RESID 51 (V): HA 4.770 4.770 4.284 0.486 RESID 51 (V): C 175.378 175.378 175.209 0.169 RESID 51 (V): CA 62.046 62.046 62.433 -0.387 RESID 51 (V): CB 33.854 33.854 32.526 1.328 RESID 51 (V): H 8.700 8.700 8.432 0.268 RESID 52 (E): N 127.575 127.575 128.828 -1.253 RESID 52 (E): HA 4.780 4.780 4.614 0.166 RESID 52 (E): C 175.436 175.436 175.608 -0.172 RESID 52 (E): CA 54.133 54.133 54.303 -0.170 RESID 52 (E): CB 32.295 32.295 32.890 -0.595 RESID 52 (E): H 9.062 9.062 8.950 0.112 RESID 53 (E): N 124.119 124.119 123.794 0.325 RESID 53 (E): HA 4.260 4.260 4.827 -0.567 RESID 53 (E): C 176.436 176.436 175.441 0.995 RESID 53 (E): CA 56.417 56.417 54.896 1.521 RESID 53 (E): CB 29.392 29.392 30.444 -1.052 RESID 53 (E): H 8.808 8.808 8.709 0.099 RESID 54 (G): N 113.794 113.794 112.613 1.181 RESID 54 (G): C 175.559 175.559 174.884 0.675 RESID 54 (G): CA 44.527 44.527 43.844 0.683 RESID 54 (G): H 7.822 7.822 8.164 -0.342 RESID 55 (Q): N 121.059 121.059 118.849 2.210 RESID 55 (Q): HA 4.757 4.757 4.273 0.484 RESID 55 (Q): C 177.419 177.419 176.634 0.785 RESID 55 (Q): CA 58.624 58.624 57.648 0.976 RESID 55 (Q): CB 29.233 29.233 28.618 0.615 RESID 55 (Q): H 8.685 8.685 8.682 0.003 RESID 56 (R): N 116.444 116.444 117.355 -0.911 RESID 56 (R): HA 4.426 4.426 4.397 0.029 RESID 56 (R): C 175.110 175.110 176.730 -1.620 RESID 56 (R): CA 54.836 54.836 55.066 -0.231 RESID 56 (R): CB 30.092 30.092 29.577 0.515 RESID 56 (R): H 8.491 8.491 8.132 0.359 RESID 57 (G): N 107.667 107.667 108.360 -0.693 RESID 57 (G): CA 44.201 44.201 44.463 -0.262 RESID 57 (G): H 7.316 7.316 7.672 -0.356 RESID 58 (P): HA 4.810 4.810 4.955 -0.145 RESID 58 (P): C 176.345 176.345 175.343 1.002 RESID 58 (P): CA 63.118 63.118 62.520 0.598 RESID 58 (P): CB 32.517 32.517 31.059 1.458 RESID 59 (Q): N 121.136 121.136 122.923 -1.787 RESID 59 (Q): HA 5.160 5.160 5.455 -0.295 RESID 59 (Q): C 173.910 173.910 174.832 -0.922 RESID 59 (Q): CA 54.284 54.284 53.121 1.163 RESID 59 (Q): CB 32.688 32.688 31.251 1.437 RESID 59 (Q): H 9.086 9.086 8.653 0.433 RESID 60 (A): N 123.241 123.241 127.695 -4.454 RESID 60 (A): HA 4.878 4.878 4.921 -0.043 RESID 60 (A): C 176.210 176.210 175.580 0.630 RESID 60 (A): CA 51.216 51.216 51.388 -0.172 RESID 60 (A): CB 20.271 20.271 19.851 0.420 RESID 60 (A): H 8.796 8.796 8.923 -0.127 RESID 61 (A): N 123.741 123.741 125.280 -1.539 RESID 61 (A): HA 4.670 4.670 4.621 0.049 RESID 61 (A): C 175.840 175.840 175.544 0.296 RESID 61 (A): CA 50.868 50.868 50.674 0.194 RESID 61 (A): CB 23.063 23.063 22.479 0.584 RESID 61 (A): H 9.165 9.165 8.927 0.238 RESID 62 (N): N 118.727 118.727 118.549 0.178 RESID 62 (N): HA 4.250 4.250 4.351 -0.101 RESID 62 (N): C 178.093 178.093 173.490 4.603 RESID 62 (N): CA 53.967 53.967 54.071 -0.104 RESID 62 (N): CB 37.229 37.229 36.765 0.464 RESID 62 (N): H 9.288 9.288 8.839 0.449 RESID 63 (V): N 116.869 116.869 121.102 -4.233 RESID 63 (V): HA 4.383 4.383 4.385 -0.002 RESID 63 (V): C 175.378 175.378 175.098 0.280 RESID 63 (V): CA 63.116 63.116 61.362 1.754 RESID 63 (V): CB 31.509 31.509 31.970 -0.461 RESID 63 (V): H 8.129 8.129 8.437 -0.308 RESID 64 (Q): N 127.534 127.534 127.337 0.197 RESID 64 (Q): HA 4.777 4.777 4.631 0.146 RESID 64 (Q): CA 54.133 54.133 54.228 -0.095 RESID 64 (Q): CB 32.174 32.174 31.755 0.419 RESID 64 (Q): H 9.104 9.104 8.897 0.207 RESID 65 (K): N 122.593 122.593 123.054 -0.461 RESID 65 (K): HA 4.295 4.295 4.270 0.025 RESID 65 (K): C 175.520 175.520 175.872 -0.352 RESID 65 (K): CA 57.760 57.760 56.486 1.274 RESID 65 (K): CB 32.714 32.714 33.087 -0.372 RESID 65 (K): H 8.637 8.637 8.602 0.035 N HA C CA CB H RESID 3 (Q): -7.341 0.300 0.180 -0.822 1.124 0.189 RESID 4 (G): -3.035 ----- -0.196 1.241 ----- -0.456 RESID 5 (T): -1.676 0.279 0.037 -1.533 0.211 0.412 RESID 6 (V): -2.595 -0.299 -0.267 1.411 0.872 0.415 RESID 7 (K): 5.906 -0.006 0.019 0.290 2.175 1.208 RESID 8 (W): -4.703 -0.228 -0.235 0.244 0.367 0.249 RESID 9 (F): -1.740 -0.703 -1.627 2.300 0.696 0.545 RESID 10 (N): 0.536 0.422 -0.252 -0.298 1.862 -0.054 RESID 11 (A): 2.919 0.918 -2.412 -1.080 -0.096 1.657 RESID 12 (E): -0.039 0.025 -2.201 0.412 0.044 -0.249 RESID 13 (K): -3.069 0.068 0.040 1.261 1.722 0.147 RESID 14 (G): -1.679 ----- -0.820 1.484 ----- 0.361 RESID 15 (F): -3.442 -0.702 -1.509 -1.334 2.081 -0.466 RESID 16 (G): -1.319 ----- 2.324 1.255 ----- -0.861 RESID 17 (F): -2.483 -0.461 -0.004 0.487 2.571 -0.480 RESID 18 (I): -0.623 -0.507 -0.757 0.131 1.444 0.724 RESID 19 (E): 0.514 0.467 -0.127 -0.812 1.575 0.819 RESID 20 (R): -0.634 -0.719 -1.541 0.799 0.912 1.624 RESID 21 (E): -1.291 0.092 0.171 -0.769 0.936 -0.029 RESID 22 (N): 0.322 0.053 -1.675 0.067 0.932 -0.044 RESID 23 (G): -0.294 ----- -0.429 -0.294 ----- -0.120 RESID 24 (D): -1.489 0.043 -0.205 0.371 0.858 0.200 RESID 25 (D): -2.902 0.332 -0.294 1.202 2.734 0.745 RESID 26 (V): -1.704 0.385 -1.041 -2.275 2.231 0.701 RESID 27 (F): 0.457 -1.197 -1.618 1.183 0.012 0.095 RESID 28 (V): -3.652 -0.076 -2.911 -1.622 -0.444 -0.846 RESID 29 (H): 3.960 -0.788 1.321 2.395 0.995 0.569 RESID 30 (F): 1.271 -0.538 ----- -0.202 -2.467 -0.601 RESID 31 (S): 4.619 -0.270 1.085 1.542 -0.203 -0.045 RESID 32 (A): 1.612 -0.020 1.841 0.842 0.455 0.149 RESID 33 (I): 1.639 -0.085 0.092 0.720 -0.502 0.404 RESID 34 (Q): 5.302 -0.106 0.393 0.688 -0.151 0.226 RESID 35 (G): 4.946 ----- -0.310 -0.021 ----- -0.081 RESID 36 (D): 0.909 0.133 -0.688 1.214 1.415 0.498 RESID 37 (G): -3.843 ----- 2.991 -1.196 ----- -0.327 RESID 38 (F): 3.440 -0.038 0.797 3.691 -3.165 0.688 RESID 39 (K): 3.454 -0.160 -5.274 -0.047 0.224 0.051 RESID 40 (S): -0.016 -0.896 ----- 0.229 -1.077 -0.437 RESID 41 (L): -5.720 0.052 -2.599 -1.854 4.098 -2.554 RESID 42 (D): -4.197 0.233 0.106 -0.931 1.243 -0.365 RESID 43 (E): -3.681 -0.614 -0.498 0.676 0.284 -0.175 RESID 44 (G): 0.636 ----- -0.258 0.271 ----- -0.225 RESID 45 (Q): -1.582 -0.213 0.472 1.690 0.904 -0.084 RESID 46 (A): -0.003 0.209 1.658 0.248 -0.465 0.111 RESID 47 (V): -2.232 0.186 0.849 -0.353 1.148 -0.575 RESID 48 (T): -1.734 0.063 3.050 0.367 1.515 0.012 RESID 49 (F): -5.587 -0.868 -1.352 1.599 -2.679 -0.112 RESID 50 (D): -0.710 0.048 -0.203 1.835 -0.427 0.526 RESID 51 (V): -3.275 0.486 0.169 -0.387 1.328 0.268 RESID 52 (E): -1.253 0.166 -0.172 -0.170 -0.595 0.112 RESID 53 (E): 0.325 -0.567 0.995 1.521 -1.052 0.099 RESID 54 (G): 1.181 ----- 0.675 0.683 ----- -0.342 RESID 55 (Q): 2.210 0.484 0.785 0.976 0.615 0.003 RESID 56 (R): -0.911 0.029 -1.620 -0.231 0.515 0.359 RESID 57 (G): -0.693 ----- ----- -0.262 ----- -0.356 RESID 58 (P): ----- -0.145 1.002 0.598 1.458 ----- RESID 59 (Q): -1.787 -0.295 -0.922 1.163 1.437 0.433 RESID 60 (A): -4.454 -0.043 0.630 -0.172 0.420 -0.127 RESID 61 (A): -1.539 0.049 0.296 0.194 0.584 0.238 RESID 62 (N): 0.178 -0.101 4.603 -0.104 0.464 0.449 RESID 63 (V): -4.233 -0.002 0.280 1.754 -0.461 -0.308 RESID 64 (Q): 0.197 0.146 ----- -0.095 0.419 0.207 RESID 65 (K): -0.461 0.025 -0.352 1.274 -0.372 0.035 DATA CS_STAT_INFO N RMS: 2.866 ppm Count: 62 Average Difference: 0.759 +/- 2.787 ppm DATA CS_STAT_INFO HA RMS: 0.465 ppm Count: 73 Average Difference: 0.054 +/- 0.465 ppm DATA CS_STAT_INFO C RMS: 1.502 ppm Count: 60 Average Difference: 0.133 +/- 1.508 ppm DATA CS_STAT_INFO CA RMS: 1.158 ppm Count: 63 Average Difference: -0.372 +/- 1.105 ppm DATA CS_STAT_INFO CB RMS: 1.403 ppm Count: 55 Average Difference: -0.531 +/- 1.311 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 62 Average Difference: -0.084 +/- 0.603 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.926 4.926 4.542 0.384 RESID 2 (E): C 173.979 173.979 174.896 -0.917 RESID 2 (E): CB 26.849 26.849 30.624 -3.775 RESID 3 (Q): N 116.901 116.901 117.455 -0.554 RESID 3 (Q): HA 5.150 5.150 4.704 0.446 RESID 3 (Q): C 175.962 175.962 176.137 -0.175 RESID 3 (Q): CA 54.124 54.124 55.159 -1.035 RESID 3 (Q): CB 31.938 31.938 30.418 1.520 RESID 3 (Q): H 8.202 8.202 8.307 -0.105 RESID 4 (G): N 108.174 108.174 109.099 -0.925 RESID 4 (G): C 172.109 172.109 171.896 0.213 RESID 4 (G): CA 45.614 45.614 45.514 0.100 RESID 4 (G): H 8.629 8.629 8.987 -0.358 RESID 5 (T): N 114.528 114.528 118.604 -4.076 RESID 5 (T): HA 5.210 5.210 4.705 0.505 RESID 5 (T): C 173.994 173.994 174.505 -0.511 RESID 5 (T): CA 60.077 60.077 61.831 -1.754 RESID 5 (T): CB 71.635 71.635 70.140 1.495 RESID 5 (T): H 8.417 8.417 8.375 0.042 RESID 6 (V): N 125.816 125.816 128.249 -2.433 RESID 6 (V): HA 3.521 3.521 3.727 -0.206 RESID 6 (V): C 175.620 175.620 176.271 -0.651 RESID 6 (V): CA 65.068 65.068 63.763 1.305 RESID 6 (V): CB 31.632 31.632 30.428 1.204 RESID 6 (V): H 8.908 8.908 8.918 -0.010 RESID 7 (K): N 135.919 135.919 129.637 6.282 RESID 7 (K): HA 4.214 4.214 4.130 0.084 RESID 7 (K): C 175.913 175.913 176.315 -0.402 RESID 7 (K): CA 58.754 58.754 58.933 -0.179 RESID 7 (K): CB 35.092 35.092 32.289 2.803 RESID 7 (K): H 9.260 9.260 8.104 1.156 RESID 8 (W): N 110.597 110.597 116.211 -5.614 RESID 8 (W): HA 4.567 4.567 4.854 -0.287 RESID 8 (W): C 173.327 173.327 173.707 -0.380 RESID 8 (W): CA 55.871 55.871 55.903 -0.032 RESID 8 (W): CB 30.675 30.675 31.087 -0.412 RESID 8 (W): H 7.372 7.372 7.358 0.014 RESID 9 (F): N 120.373 120.373 123.799 -3.426 RESID 9 (F): HA 4.180 4.180 4.746 -0.566 RESID 9 (F): C 172.561 172.561 174.133 -1.572 RESID 9 (F): CA 59.110 59.110 56.467 2.643 RESID 9 (F): CB 42.287 42.287 41.716 0.571 RESID 9 (F): H 9.265 9.265 8.584 0.681 RESID 10 (N): N 127.710 127.710 126.967 0.743 RESID 10 (N): HA 4.933 4.933 4.508 0.425 RESID 10 (N): C 174.373 174.373 174.898 -0.525 RESID 10 (N): CA 51.898 51.898 51.828 0.070 RESID 10 (N): CB 38.909 38.909 36.380 2.530 RESID 10 (N): H 8.223 8.223 8.434 -0.211 RESID 11 (A): N 129.186 129.186 125.482 3.704 RESID 11 (A): HA 4.303 4.303 3.708 0.595 RESID 11 (A): C 176.087 176.087 178.202 -2.115 RESID 11 (A): CA 53.809 53.809 54.980 -1.171 RESID 11 (A): CB 18.701 18.701 18.771 -0.070 RESID 11 (A): H 9.119 9.119 7.669 1.450 RESID 12 (E): N 116.366 116.366 115.888 0.478 RESID 12 (E): HA 4.023 4.023 4.032 -0.009 RESID 12 (E): C 175.119 175.119 177.407 -2.288 RESID 12 (E): CA 58.448 58.448 58.482 -0.034 RESID 12 (E): CB 29.156 29.156 28.974 0.182 RESID 12 (E): H 8.082 8.082 8.351 -0.269 RESID 13 (K): N 113.821 113.821 117.126 -3.305 RESID 13 (K): HA 4.312 4.312 4.361 -0.049 RESID 13 (K): C 177.130 177.130 177.061 0.069 RESID 13 (K): CA 56.812 56.812 55.373 1.439 RESID 13 (K): CB 34.614 34.614 33.511 1.103 RESID 13 (K): H 7.273 7.273 7.272 0.001 RESID 14 (G): N 105.929 105.929 108.275 -2.346 RESID 14 (G): C 172.485 172.485 172.981 -0.496 RESID 14 (G): CA 46.754 46.754 45.171 1.583 RESID 14 (G): H 8.370 8.370 8.175 0.195 RESID 15 (F): N 112.060 112.060 115.382 -3.322 RESID 15 (F): HA 4.814 4.814 5.369 -0.555 RESID 15 (F): C 171.414 171.414 172.742 -1.328 RESID 15 (F): CA 53.720 53.720 55.092 -1.372 RESID 15 (F): CB 42.723 42.723 41.207 1.516 RESID 15 (F): H 6.572 6.572 7.199 -0.627 RESID 16 (G): N 105.419 105.419 106.641 -1.222 RESID 16 (G): C 173.812 173.812 171.313 2.499 RESID 16 (G): CA 44.912 44.912 45.291 -0.380 RESID 16 (G): H 7.851 7.851 8.519 -0.668 RESID 17 (F): N 115.154 115.154 117.545 -2.391 RESID 17 (F): HA 5.008 5.008 5.345 -0.337 RESID 17 (F): C 174.568 174.568 174.252 0.316 RESID 17 (F): CA 56.724 56.724 56.852 -0.128 RESID 17 (F): CB 45.189 45.189 43.674 1.515 RESID 17 (F): H 7.800 7.800 8.858 -1.058 RESID 18 (I): N 122.756 122.756 121.116 1.640 RESID 18 (I): HA 4.061 4.061 4.649 -0.588 RESID 18 (I): C 174.459 174.459 174.568 -0.109 RESID 18 (I): CA 60.156 60.156 59.570 0.586 RESID 18 (I): CB 41.379 41.379 41.647 -0.268 RESID 18 (I): H 9.337 9.337 9.181 0.156 RESID 19 (E): N 126.777 126.777 124.644 2.133 RESID 19 (E): HA 4.915 4.915 4.519 0.396 RESID 19 (E): C 175.169 175.169 174.467 0.702 RESID 19 (E): CA 54.980 54.980 55.324 -0.344 RESID 19 (E): CB 32.204 32.204 31.697 0.507 RESID 19 (E): H 9.294 9.294 8.641 0.653 RESID 20 (R): N 123.573 123.573 121.489 2.084 RESID 20 (R): HA 4.020 4.020 4.797 -0.777 RESID 20 (R): C 176.345 176.345 177.631 -1.286 RESID 20 (R): CA 55.406 55.406 54.973 0.433 RESID 20 (R): CB 33.630 33.630 33.550 0.080 RESID 20 (R): H 9.290 9.290 8.337 0.953 RESID 21 (E): N 121.542 121.542 123.912 -2.370 RESID 21 (E): HA 4.100 4.100 4.044 0.056 RESID 21 (E): C 177.265 177.265 176.701 0.564 RESID 21 (E): CA 58.795 58.795 59.086 -0.291 RESID 21 (E): CB 29.908 29.908 29.407 0.501 RESID 21 (E): H 9.066 9.066 9.108 -0.042 RESID 22 (N): N 115.336 115.336 115.424 -0.088 RESID 22 (N): HA 4.748 4.748 4.811 -0.063 RESID 22 (N): C 174.806 174.806 175.870 -1.064 RESID 22 (N): CA 53.129 53.129 52.849 0.280 RESID 22 (N): CB 39.020 39.020 38.123 0.897 RESID 22 (N): H 8.257 8.257 8.208 0.049 RESID 23 (G): N 107.564 107.564 108.718 -1.154 RESID 23 (G): C 172.948 172.948 173.600 -0.652 RESID 23 (G): CA 44.696 44.696 45.550 -0.854 RESID 23 (G): H 7.866 7.866 7.990 -0.124 RESID 24 (D): N 120.038 120.038 121.327 -1.289 RESID 24 (D): HA 4.628 4.628 4.647 -0.019 RESID 24 (D): C 175.559 175.559 176.281 -0.722 RESID 24 (D): CA 54.453 54.453 53.171 1.282 RESID 24 (D): CB 41.544 41.544 40.671 0.873 RESID 24 (D): H 8.370 8.370 8.018 0.352 RESID 25 (D): N 120.666 120.666 123.061 -2.395 RESID 25 (D): HA 4.921 4.921 4.574 0.347 RESID 25 (D): C 176.258 176.258 175.973 0.285 RESID 25 (D): CA 54.973 54.973 54.206 0.767 RESID 25 (D): CB 42.488 42.488 40.968 1.520 RESID 25 (D): H 8.698 8.698 7.915 0.783 RESID 26 (V): N 120.541 120.541 122.092 -1.551 RESID 26 (V): HA 4.346 4.346 4.451 -0.105 RESID 26 (V): C 174.724 174.724 174.957 -0.233 RESID 26 (V): CA 60.847 60.847 61.227 -0.380 RESID 26 (V): CB 34.500 34.500 33.175 1.325 RESID 26 (V): H 9.365 9.365 8.957 0.408 RESID 27 (F): N 130.752 130.752 129.834 0.918 RESID 27 (F): HA 3.530 3.530 4.722 -1.192 RESID 27 (F): C 172.517 172.517 173.484 -0.967 RESID 27 (F): CA 58.978 58.978 57.304 1.674 RESID 27 (F): CB 39.934 39.934 41.133 -1.199 RESID 27 (F): H 8.335 8.335 8.854 -0.519 RESID 28 (V): N 124.530 124.530 126.335 -1.805 RESID 28 (V): HA 4.393 4.393 4.293 0.100 RESID 28 (V): C 170.556 170.556 173.201 -2.645 RESID 28 (V): CA 57.706 57.706 59.092 -1.386 RESID 28 (V): CB 34.597 34.597 35.705 -1.108 RESID 28 (V): H 7.411 7.411 8.067 -0.656 RESID 29 (H): N 127.448 127.448 127.446 0.002 RESID 29 (H): HA 4.559 4.559 5.106 -0.547 RESID 29 (H): C 177.582 177.582 176.689 0.893 RESID 29 (H): CA 55.739 55.739 54.318 1.421 RESID 29 (H): CB 33.542 33.542 32.801 0.741 RESID 29 (H): H 8.561 8.561 8.417 0.144 RESID 30 (F): N 122.691 122.691 125.510 -2.819 RESID 30 (F): HA 3.862 3.862 4.397 -0.535 RESID 30 (F): CA 59.990 59.990 60.114 -0.124 RESID 30 (F): CB 36.480 36.480 38.765 -2.285 RESID 30 (F): H 7.970 7.970 8.529 -0.559 RESID 31 (S): N 118.356 118.356 113.320 5.036 RESID 31 (S): HA 3.858 3.858 4.061 -0.203 RESID 31 (S): C 175.382 175.382 174.875 0.507 RESID 31 (S): CA 59.761 59.761 58.621 1.140 RESID 31 (S): CB 62.630 62.630 62.702 -0.072 RESID 31 (S): H 7.623 7.623 8.076 -0.453 RESID 32 (A): N 124.536 124.536 123.338 1.198 RESID 32 (A): HA 4.405 4.405 4.476 -0.071 RESID 32 (A): C 177.706 177.706 177.115 0.591 RESID 32 (A): CA 52.384 52.384 52.441 -0.057 RESID 32 (A): CB 21.173 21.173 20.407 0.766 RESID 32 (A): H 7.902 7.902 7.909 -0.007 RESID 33 (I): N 121.051 121.051 119.365 1.686 RESID 33 (I): HA 3.841 3.841 4.017 -0.176 RESID 33 (I): C 175.517 175.517 175.422 0.095 RESID 33 (I): CA 62.252 62.252 59.536 2.716 RESID 33 (I): CB 37.984 37.984 40.048 -2.064 RESID 33 (I): H 7.595 7.595 7.719 -0.124 RESID 34 (Q): N 126.803 126.803 124.028 2.775 RESID 34 (Q): HA 4.255 4.255 4.317 -0.062 RESID 34 (Q): C 176.167 176.167 175.323 0.844 RESID 34 (Q): CA 55.872 55.872 55.133 0.739 RESID 34 (Q): CB 29.510 29.510 25.974 3.536 RESID 34 (Q): H 8.714 8.714 8.641 0.073 RESID 35 (G): N 110.928 110.928 111.588 -0.660 RESID 35 (G): C 172.763 172.763 173.443 -0.680 RESID 35 (G): CA 44.838 44.838 44.661 0.177 RESID 35 (G): H 8.411 8.411 8.632 -0.221 RESID 36 (D): N 119.994 119.994 124.601 -4.607 RESID 36 (D): HA 4.799 4.799 4.433 0.366 RESID 36 (D): C 176.584 176.584 177.181 -0.597 RESID 36 (D): CA 53.957 53.957 54.123 -0.166 RESID 36 (D): CB 42.297 42.297 40.391 1.906 RESID 36 (D): H 8.319 8.319 7.842 0.477 RESID 37 (G): N 108.688 108.688 114.671 -5.983 RESID 37 (G): C 176.528 176.528 173.822 2.706 RESID 37 (G): CA 44.676 44.676 46.011 -1.335 RESID 37 (G): H 8.390 8.390 8.370 0.020 RESID 38 (F): N 122.793 122.793 121.987 0.806 RESID 38 (F): HA 4.767 4.767 4.695 0.072 RESID 38 (F): C 175.402 175.402 174.245 1.157 RESID 38 (F): CA 59.992 59.992 57.830 2.162 RESID 38 (F): CB 39.043 39.043 40.896 -1.853 RESID 38 (F): H 8.423 8.423 8.030 0.393 RESID 39 (K): N 123.349 123.349 124.654 -1.305 RESID 39 (K): HA 4.333 4.333 4.625 -0.292 RESID 39 (K): C 169.990 169.990 175.729 -5.739 RESID 39 (K): CA 55.478 55.478 55.812 -0.334 RESID 39 (K): CB 32.335 32.335 34.043 -1.708 RESID 39 (K): H 8.592 8.592 8.200 0.392 RESID 40 (S): N 113.941 113.941 120.146 -6.205 RESID 40 (S): HA 3.673 3.673 4.645 -0.972 RESID 40 (S): CA 57.015 57.015 57.662 -0.647 RESID 40 (S): CB 64.589 64.589 63.849 0.740 RESID 40 (S): H 7.444 7.444 8.566 -1.122 RESID 41 (L): N 117.107 117.107 126.430 -9.323 RESID 41 (L): HA 4.394 4.394 4.309 0.085 RESID 41 (L): C 173.917 173.917 176.581 -2.664 RESID 41 (L): CA 52.414 52.414 54.599 -2.184 RESID 41 (L): CB 46.815 46.815 42.500 4.315 RESID 41 (L): H 5.598 5.598 8.325 -2.727 RESID 42 (D): N 118.896 118.896 123.206 -4.310 RESID 42 (D): HA 4.894 4.894 4.639 0.255 RESID 42 (D): C 175.559 175.559 176.057 -0.498 RESID 42 (D): CA 52.777 52.777 53.704 -0.927 RESID 42 (D): CB 42.970 42.970 42.963 0.007 RESID 42 (D): H 8.156 8.156 8.507 -0.351 RESID 43 (E): N 121.023 121.023 124.792 -3.769 RESID 43 (E): HA 3.518 3.518 4.186 -0.668 RESID 43 (E): C 177.211 177.211 176.814 0.397 RESID 43 (E): CA 58.444 58.444 58.068 0.376 RESID 43 (E): CB 29.531 29.531 28.428 1.103 RESID 43 (E): H 8.689 8.689 8.809 -0.120 RESID 44 (G): N 113.916 113.916 113.513 0.403 RESID 44 (G): C 173.870 173.870 173.660 0.210 RESID 44 (G): CA 45.194 45.194 44.695 0.499 RESID 44 (G): H 8.971 8.971 8.917 0.054 RESID 45 (Q): N 120.533 120.533 121.737 -1.204 RESID 45 (Q): HA 4.177 4.177 4.354 -0.177 RESID 45 (Q): C 175.454 175.454 174.398 1.056 RESID 45 (Q): CA 56.105 56.105 55.419 0.686 RESID 45 (Q): CB 30.398 30.398 30.028 0.370 RESID 45 (Q): H 7.634 7.634 8.264 -0.630 RESID 46 (A): N 130.118 130.118 130.048 0.070 RESID 46 (A): HA 4.933 4.933 5.053 -0.120 RESID 46 (A): C 178.148 178.148 176.407 1.741 RESID 46 (A): CA 52.206 52.206 50.874 1.332 RESID 46 (A): CB 18.983 18.983 19.887 -0.905 RESID 46 (A): H 8.894 8.894 8.680 0.214 RESID 47 (V): N 114.581 114.581 117.653 -3.072 RESID 47 (V): HA 5.408 5.408 5.180 0.228 RESID 47 (V): C 175.654 175.654 174.505 1.149 RESID 47 (V): CA 58.872 58.872 59.056 -0.183 RESID 47 (V): CB 37.129 37.129 35.504 1.625 RESID 47 (V): H 8.591 8.591 9.010 -0.419 RESID 48 (T): N 113.346 113.346 113.440 -0.094 RESID 48 (T): HA 5.398 5.398 5.165 0.233 RESID 48 (T): C 177.527 177.527 174.398 3.129 RESID 48 (T): CA 60.253 60.253 60.165 0.088 RESID 48 (T): CB 71.323 71.323 69.378 1.945 RESID 48 (T): H 8.943 8.943 8.818 0.125 RESID 49 (F): N 116.531 116.531 122.228 -5.697 RESID 49 (F): HA 5.003 5.003 5.556 -0.553 RESID 49 (F): C 171.900 171.900 173.151 -1.251 RESID 49 (F): CA 56.589 56.589 54.821 1.768 RESID 49 (F): CB 39.741 39.741 42.292 -2.551 RESID 49 (F): H 8.214 8.214 7.909 0.305 RESID 50 (D): N 118.134 118.134 118.373 -0.239 RESID 50 (D): HA 5.167 5.167 5.118 0.049 RESID 50 (D): C 175.559 175.559 175.381 0.178 RESID 50 (D): CA 53.971 53.971 52.135 1.836 RESID 50 (D): CB 43.986 43.986 44.608 -0.622 RESID 50 (D): H 8.862 8.862 8.242 0.620 RESID 51 (V): N 120.815 120.815 123.182 -2.367 RESID 51 (V): HA 4.770 4.770 4.524 0.246 RESID 51 (V): C 175.378 175.378 175.378 0.000 RESID 51 (V): CA 62.046 62.046 61.368 0.678 RESID 51 (V): CB 33.854 33.854 32.168 1.686 RESID 51 (V): H 8.700 8.700 8.589 0.111 RESID 52 (E): N 127.575 127.575 129.189 -1.614 RESID 52 (E): HA 4.780 4.780 4.377 0.403 RESID 52 (E): C 175.436 175.436 175.865 -0.429 RESID 52 (E): CA 54.133 54.133 55.240 -1.107 RESID 52 (E): CB 32.295 32.295 29.855 2.441 RESID 52 (E): H 9.062 9.062 9.218 -0.156 RESID 53 (E): N 124.119 124.119 126.650 -2.531 RESID 53 (E): HA 4.260 4.260 4.770 -0.510 RESID 53 (E): C 176.436 176.436 175.992 0.444 RESID 53 (E): CA 56.417 56.417 55.788 0.629 RESID 53 (E): CB 29.392 29.392 28.832 0.560 RESID 53 (E): H 8.808 8.808 8.230 0.578 RESID 54 (G): N 113.794 113.794 111.902 1.892 RESID 54 (G): C 175.559 175.559 173.221 2.338 RESID 54 (G): CA 44.527 44.527 44.702 -0.175 RESID 54 (G): H 7.822 7.822 7.890 -0.068 RESID 55 (Q): N 121.059 121.059 121.279 -0.220 RESID 55 (Q): HA 4.757 4.757 4.401 0.356 RESID 55 (Q): C 177.419 177.419 175.323 2.096 RESID 55 (Q): CA 58.624 58.624 55.940 2.684 RESID 55 (Q): CB 29.233 29.233 27.657 1.576 RESID 55 (Q): H 8.685 8.685 8.142 0.543 RESID 56 (R): N 116.444 116.444 122.205 -5.761 RESID 56 (R): HA 4.426 4.426 4.325 0.101 RESID 56 (R): C 175.110 175.110 175.450 -0.340 RESID 56 (R): CA 54.836 54.836 56.501 -1.665 RESID 56 (R): CB 30.092 30.092 30.990 -0.898 RESID 56 (R): H 8.491 8.491 8.540 -0.049 RESID 57 (G): N 107.667 107.667 108.140 -0.473 RESID 57 (G): CA 44.201 44.201 45.414 -1.213 RESID 57 (G): H 7.316 7.316 7.863 -0.547 RESID 58 (P): HA 4.810 4.810 4.676 0.134 RESID 58 (P): C 176.345 176.345 174.847 1.498 RESID 58 (P): CA 63.118 63.118 63.106 0.012 RESID 58 (P): CB 32.517 32.517 30.671 1.847 RESID 59 (Q): N 121.136 121.136 125.030 -3.894 RESID 59 (Q): HA 5.160 5.160 4.970 0.190 RESID 59 (Q): C 173.910 173.910 175.075 -1.165 RESID 59 (Q): CA 54.284 54.284 54.403 -0.119 RESID 59 (Q): CB 32.688 32.688 31.628 1.060 RESID 59 (Q): H 9.086 9.086 8.291 0.795 RESID 60 (A): N 123.241 123.241 128.272 -5.031 RESID 60 (A): HA 4.878 4.878 4.649 0.229 RESID 60 (A): C 176.210 176.210 175.624 0.586 RESID 60 (A): CA 51.216 51.216 51.764 -0.548 RESID 60 (A): CB 20.271 20.271 19.194 1.077 RESID 60 (A): H 8.796 8.796 8.804 -0.008 RESID 61 (A): N 123.741 123.741 125.596 -1.855 RESID 61 (A): HA 4.670 4.670 4.679 -0.009 RESID 61 (A): C 175.840 175.840 175.756 0.084 RESID 61 (A): CA 50.868 50.868 50.413 0.455 RESID 61 (A): CB 23.063 23.063 22.510 0.553 RESID 61 (A): H 9.165 9.165 8.557 0.608 RESID 62 (N): N 118.727 118.727 118.371 0.356 RESID 62 (N): HA 4.250 4.250 4.411 -0.161 RESID 62 (N): C 178.093 178.093 173.548 4.545 RESID 62 (N): CA 53.967 53.967 54.212 -0.245 RESID 62 (N): CB 37.229 37.229 37.622 -0.393 RESID 62 (N): H 9.288 9.288 8.680 0.608 RESID 63 (V): N 116.869 116.869 119.780 -2.911 RESID 63 (V): HA 4.383 4.383 4.572 -0.189 RESID 63 (V): C 175.378 175.378 175.251 0.127 RESID 63 (V): CA 63.116 63.116 60.702 2.414 RESID 63 (V): CB 31.509 31.509 32.550 -1.041 RESID 63 (V): H 8.129 8.129 8.413 -0.284 RESID 64 (Q): N 127.534 127.534 126.826 0.708 RESID 64 (Q): HA 4.777 4.777 4.733 0.044 RESID 64 (Q): CA 54.133 54.133 53.348 0.785 RESID 64 (Q): CB 32.174 32.174 33.397 -1.223 RESID 64 (Q): H 9.104 9.104 9.124 -0.020 RESID 65 (K): N 122.593 122.593 124.176 -1.583 RESID 65 (K): HA 4.295 4.295 4.121 0.174 RESID 65 (K): C 175.520 175.520 176.455 -0.935 RESID 65 (K): CA 57.760 57.760 57.250 0.510 RESID 65 (K): CB 32.714 32.714 32.879 -0.165 RESID 65 (K): H 8.637 8.637 8.616 0.021 N HA C CA CB H RESID 3 (Q): -0.554 0.446 -0.175 -1.035 1.520 -0.105 RESID 4 (G): -0.925 ----- 0.213 0.100 ----- -0.358 RESID 5 (T): -4.076 0.505 -0.511 -1.754 1.495 0.042 RESID 6 (V): -2.433 -0.206 -0.651 1.305 1.204 -0.010 RESID 7 (K): 6.282 0.084 -0.402 -0.179 2.803 1.156 RESID 8 (W): -5.614 -0.287 -0.380 -0.032 -0.412 0.014 RESID 9 (F): -3.426 -0.566 -1.572 2.643 0.571 0.681 RESID 10 (N): 0.743 0.425 -0.525 0.070 2.530 -0.211 RESID 11 (A): 3.704 0.595 -2.115 -1.171 -0.070 1.450 RESID 12 (E): 0.478 -0.009 -2.288 -0.034 0.182 -0.269 RESID 13 (K): -3.305 -0.049 0.069 1.439 1.103 0.001 RESID 14 (G): -2.346 ----- -0.496 1.583 ----- 0.195 RESID 15 (F): -3.322 -0.555 -1.328 -1.372 1.516 -0.627 RESID 16 (G): -1.222 ----- 2.499 -0.380 ----- -0.668 RESID 17 (F): -2.391 -0.337 0.316 -0.128 1.515 -1.058 RESID 18 (I): 1.640 -0.588 -0.109 0.586 -0.268 0.156 RESID 19 (E): 2.133 0.396 0.702 -0.344 0.507 0.653 RESID 20 (R): 2.084 -0.777 -1.286 0.433 0.080 0.953 RESID 21 (E): -2.370 0.056 0.564 -0.291 0.501 -0.042 RESID 22 (N): -0.088 -0.063 -1.064 0.280 0.897 0.049 RESID 23 (G): -1.154 ----- -0.652 -0.854 ----- -0.124 RESID 24 (D): -1.289 -0.019 -0.722 1.282 0.873 0.352 RESID 25 (D): -2.395 0.347 0.285 0.767 1.520 0.783 RESID 26 (V): -1.551 -0.105 -0.233 -0.380 1.325 0.408 RESID 27 (F): 0.918 -1.192 -0.967 1.674 -1.199 -0.519 RESID 28 (V): -1.805 0.100 -2.645 -1.386 -1.108 -0.656 RESID 29 (H): 0.002 -0.547 0.893 1.421 0.741 0.144 RESID 30 (F): -2.819 -0.535 ----- -0.124 -2.285 -0.559 RESID 31 (S): 5.036 -0.203 0.507 1.140 -0.072 -0.453 RESID 32 (A): 1.198 -0.071 0.591 -0.057 0.766 -0.007 RESID 33 (I): 1.686 -0.176 0.095 2.716 -2.064 -0.124 RESID 34 (Q): 2.775 -0.062 0.844 0.739 3.536 0.073 RESID 35 (G): -0.660 ----- -0.680 0.177 ----- -0.221 RESID 36 (D): -4.607 0.366 -0.597 -0.166 1.906 0.477 RESID 37 (G): -5.983 ----- 2.706 -1.335 ----- 0.020 RESID 38 (F): 0.806 0.072 1.157 2.162 -1.853 0.393 RESID 39 (K): -1.305 -0.292 -5.739 -0.334 -1.708 0.392 RESID 40 (S): -6.205 -0.972 ----- -0.647 0.740 -1.122 RESID 41 (L): -9.323 0.085 -2.664 -2.184 4.315 -2.727 RESID 42 (D): -4.310 0.255 -0.498 -0.927 0.007 -0.351 RESID 43 (E): -3.769 -0.668 0.397 0.376 1.103 -0.120 RESID 44 (G): 0.403 ----- 0.210 0.499 ----- 0.054 RESID 45 (Q): -1.204 -0.177 1.056 0.686 0.370 -0.630 RESID 46 (A): 0.070 -0.120 1.741 1.332 -0.905 0.214 RESID 47 (V): -3.072 0.228 1.149 -0.183 1.625 -0.419 RESID 48 (T): -0.094 0.233 3.129 0.088 1.945 0.125 RESID 49 (F): -5.697 -0.553 -1.251 1.768 -2.551 0.305 RESID 50 (D): -0.239 0.049 0.178 1.836 -0.622 0.620 RESID 51 (V): -2.367 0.246 0.000 0.678 1.686 0.111 RESID 52 (E): -1.614 0.403 -0.429 -1.107 2.441 -0.156 RESID 53 (E): -2.531 -0.510 0.444 0.629 0.560 0.578 RESID 54 (G): 1.892 ----- 2.338 -0.175 ----- -0.068 RESID 55 (Q): -0.220 0.356 2.096 2.684 1.576 0.543 RESID 56 (R): -5.761 0.101 -0.340 -1.665 -0.898 -0.049 RESID 57 (G): -0.473 ----- ----- -1.213 ----- -0.547 RESID 58 (P): ----- 0.134 1.498 0.012 1.847 ----- RESID 59 (Q): -3.894 0.190 -1.165 -0.119 1.060 0.795 RESID 60 (A): -5.031 0.229 0.586 -0.548 1.077 -0.008 RESID 61 (A): -1.855 -0.009 0.084 0.455 0.553 0.608 RESID 62 (N): 0.356 -0.161 4.545 -0.245 -0.393 0.608 RESID 63 (V): -2.911 -0.189 0.127 2.414 -1.041 -0.284 RESID 64 (Q): 0.708 0.044 ----- 0.785 -1.223 -0.020 RESID 65 (K): -1.583 0.174 -0.935 0.510 -0.165 0.021 DATA CS_STAT_INFO N RMS: 3.116 ppm Count: 62 Average Difference: 1.369 +/- 2.822 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 73 Average Difference: 0.010 +/- 0.421 ppm DATA CS_STAT_INFO C RMS: 1.528 ppm Count: 60 Average Difference: 0.039 +/- 1.541 ppm DATA CS_STAT_INFO CA RMS: 1.151 ppm Count: 63 Average Difference: -0.236 +/- 1.136 ppm DATA CS_STAT_INFO CB RMS: 1.588 ppm Count: 55 Average Difference: -0.462 +/- 1.533 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 62 Average Difference: -0.007 +/- 0.609 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.926 4.926 4.080 0.846 RESID 2 (E): C 173.979 173.979 174.917 -0.938 RESID 2 (E): CB 26.849 26.849 29.726 -2.877 RESID 3 (Q): N 116.901 116.901 121.363 -4.462 RESID 3 (Q): HA 5.150 5.150 4.769 0.381 RESID 3 (Q): C 175.962 175.962 175.508 0.454 RESID 3 (Q): CA 54.124 54.124 55.132 -1.008 RESID 3 (Q): CB 31.938 31.938 29.548 2.390 RESID 3 (Q): H 8.202 8.202 7.776 0.426 RESID 4 (G): N 108.174 108.174 114.460 -6.286 RESID 4 (G): C 172.109 172.109 172.494 -0.385 RESID 4 (G): CA 45.614 45.614 44.298 1.315 RESID 4 (G): H 8.629 8.629 8.970 -0.341 RESID 5 (T): N 114.528 114.528 119.090 -4.562 RESID 5 (T): HA 5.210 5.210 4.931 0.279 RESID 5 (T): C 173.994 173.994 174.805 -0.811 RESID 5 (T): CA 60.077 60.077 61.863 -1.786 RESID 5 (T): CB 71.635 71.635 69.925 1.710 RESID 5 (T): H 8.417 8.417 8.334 0.083 RESID 6 (V): N 125.816 125.816 127.817 -2.001 RESID 6 (V): HA 3.521 3.521 4.087 -0.566 RESID 6 (V): C 175.620 175.620 176.212 -0.592 RESID 6 (V): CA 65.068 65.068 62.738 2.330 RESID 6 (V): CB 31.632 31.632 30.829 0.803 RESID 6 (V): H 8.908 8.908 9.033 -0.125 RESID 7 (K): N 135.919 135.919 128.392 7.527 RESID 7 (K): HA 4.214 4.214 4.048 0.166 RESID 7 (K): C 175.913 175.913 176.338 -0.425 RESID 7 (K): CA 58.754 58.754 60.135 -1.381 RESID 7 (K): CB 35.092 35.092 33.448 1.644 RESID 7 (K): H 9.260 9.260 8.946 0.314 RESID 8 (W): N 110.597 110.597 115.107 -4.510 RESID 8 (W): HA 4.567 4.567 4.819 -0.252 RESID 8 (W): C 173.327 173.327 174.243 -0.916 RESID 8 (W): CA 55.871 55.871 56.632 -0.761 RESID 8 (W): CB 30.675 30.675 33.778 -3.103 RESID 8 (W): H 7.372 7.372 7.590 -0.218 RESID 9 (F): N 120.373 120.373 118.341 2.032 RESID 9 (F): HA 4.180 4.180 5.155 -0.975 RESID 9 (F): C 172.561 172.561 174.399 -1.838 RESID 9 (F): CA 59.110 59.110 56.115 2.995 RESID 9 (F): CB 42.287 42.287 39.448 2.839 RESID 9 (F): H 9.265 9.265 8.454 0.811 RESID 10 (N): N 127.710 127.710 125.540 2.170 RESID 10 (N): HA 4.933 4.933 4.767 0.166 RESID 10 (N): C 174.373 174.373 175.492 -1.119 RESID 10 (N): CA 51.898 51.898 51.701 0.197 RESID 10 (N): CB 38.909 38.909 36.070 2.839 RESID 10 (N): H 8.223 8.223 8.705 -0.482 RESID 11 (A): N 129.186 129.186 125.269 3.917 RESID 11 (A): HA 4.303 4.303 4.389 -0.086 RESID 11 (A): C 176.087 176.087 178.376 -2.289 RESID 11 (A): CA 53.809 53.809 55.056 -1.248 RESID 11 (A): CB 18.701 18.701 18.999 -0.298 RESID 11 (A): H 9.119 9.119 7.789 1.330 RESID 12 (E): N 116.366 116.366 116.224 0.142 RESID 12 (E): HA 4.023 4.023 4.205 -0.182 RESID 12 (E): C 175.119 175.119 177.359 -2.240 RESID 12 (E): CA 58.448 58.448 57.970 0.478 RESID 12 (E): CB 29.156 29.156 29.154 0.003 RESID 12 (E): H 8.082 8.082 8.474 -0.392 RESID 13 (K): N 113.821 113.821 116.790 -2.969 RESID 13 (K): HA 4.312 4.312 4.446 -0.134 RESID 13 (K): C 177.130 177.130 177.260 -0.130 RESID 13 (K): CA 56.812 56.812 55.443 1.369 RESID 13 (K): CB 34.614 34.614 33.562 1.052 RESID 13 (K): H 7.273 7.273 7.598 -0.325 RESID 14 (G): N 105.929 105.929 107.298 -1.369 RESID 14 (G): C 172.485 172.485 173.031 -0.546 RESID 14 (G): CA 46.754 46.754 45.400 1.354 RESID 14 (G): H 8.370 8.370 8.517 -0.147 RESID 15 (F): N 112.060 112.060 115.366 -3.306 RESID 15 (F): HA 4.814 4.814 4.515 0.299 RESID 15 (F): C 171.414 171.414 172.366 -0.952 RESID 15 (F): CA 53.720 53.720 54.715 -0.995 RESID 15 (F): CB 42.723 42.723 39.744 2.979 RESID 15 (F): H 6.572 6.572 7.171 -0.599 RESID 16 (G): N 105.419 105.419 105.184 0.235 RESID 16 (G): C 173.812 173.812 171.515 2.297 RESID 16 (G): CA 44.912 44.912 43.708 1.204 RESID 16 (G): H 7.851 7.851 8.158 -0.307 RESID 17 (F): N 115.154 115.154 118.421 -3.267 RESID 17 (F): HA 5.008 5.008 5.258 -0.250 RESID 17 (F): C 174.568 174.568 174.967 -0.399 RESID 17 (F): CA 56.724 56.724 57.058 -0.334 RESID 17 (F): CB 45.189 45.189 41.461 3.728 RESID 17 (F): H 7.800 7.800 8.786 -0.986 RESID 18 (I): N 122.756 122.756 122.540 0.216 RESID 18 (I): HA 4.061 4.061 4.850 -0.789 RESID 18 (I): C 174.459 174.459 175.547 -1.088 RESID 18 (I): CA 60.156 60.156 59.983 0.173 RESID 18 (I): CB 41.379 41.379 40.695 0.684 RESID 18 (I): H 9.337 9.337 8.772 0.565 RESID 19 (E): N 126.777 126.777 121.540 5.237 RESID 19 (E): HA 4.915 4.915 5.112 -0.197 RESID 19 (E): C 175.169 175.169 175.140 0.029 RESID 19 (E): CA 54.980 54.980 54.562 0.417 RESID 19 (E): CB 32.204 32.204 32.916 -0.712 RESID 19 (E): H 9.294 9.294 8.619 0.675 RESID 20 (R): N 123.573 123.573 119.778 3.795 RESID 20 (R): HA 4.020 4.020 4.723 -0.703 RESID 20 (R): C 176.345 176.345 177.505 -1.160 RESID 20 (R): CA 55.406 55.406 54.626 0.780 RESID 20 (R): CB 33.630 33.630 33.025 0.605 RESID 20 (R): H 9.290 9.290 8.622 0.668 RESID 21 (E): N 121.542 121.542 121.611 -0.069 RESID 21 (E): HA 4.100 4.100 4.131 -0.031 RESID 21 (E): C 177.265 177.265 176.710 0.555 RESID 21 (E): CA 58.795 58.795 59.126 -0.331 RESID 21 (E): CB 29.908 29.908 28.920 0.988 RESID 21 (E): H 9.066 9.066 8.890 0.176 RESID 22 (N): N 115.336 115.336 116.573 -1.237 RESID 22 (N): HA 4.748 4.748 4.770 -0.022 RESID 22 (N): C 174.806 174.806 175.260 -0.454 RESID 22 (N): CA 53.129 53.129 52.571 0.558 RESID 22 (N): CB 39.020 39.020 38.373 0.647 RESID 22 (N): H 8.257 8.257 8.173 0.084 RESID 23 (G): N 107.564 107.564 108.378 -0.814 RESID 23 (G): C 172.948 172.948 173.948 -1.000 RESID 23 (G): CA 44.696 44.696 45.577 -0.881 RESID 23 (G): H 7.866 7.866 7.779 0.087 RESID 24 (D): N 120.038 120.038 120.863 -0.825 RESID 24 (D): HA 4.628 4.628 4.549 0.079 RESID 24 (D): C 175.559 175.559 175.931 -0.372 RESID 24 (D): CA 54.453 54.453 54.035 0.418 RESID 24 (D): CB 41.544 41.544 41.169 0.375 RESID 24 (D): H 8.370 8.370 8.206 0.164 RESID 25 (D): N 120.666 120.666 126.488 -5.822 RESID 25 (D): HA 4.921 4.921 5.067 -0.146 RESID 25 (D): C 176.258 176.258 176.436 -0.178 RESID 25 (D): CA 54.973 54.973 55.816 -0.843 RESID 25 (D): CB 42.488 42.488 41.395 1.093 RESID 25 (D): H 8.698 8.698 8.047 0.651 RESID 26 (V): N 120.541 120.541 123.518 -2.977 RESID 26 (V): HA 4.346 4.346 4.172 0.174 RESID 26 (V): C 174.724 174.724 175.282 -0.558 RESID 26 (V): CA 60.847 60.847 61.422 -0.575 RESID 26 (V): CB 34.500 34.500 33.040 1.460 RESID 26 (V): H 9.365 9.365 8.821 0.544 RESID 27 (F): N 130.752 130.752 129.475 1.277 RESID 27 (F): HA 3.530 3.530 4.451 -0.921 RESID 27 (F): C 172.517 172.517 174.016 -1.499 RESID 27 (F): CA 58.978 58.978 57.123 1.855 RESID 27 (F): CB 39.934 39.934 39.547 0.387 RESID 27 (F): H 8.335 8.335 9.017 -0.682 RESID 28 (V): N 124.530 124.530 127.599 -3.069 RESID 28 (V): HA 4.393 4.393 4.304 0.089 RESID 28 (V): C 170.556 170.556 173.716 -3.160 RESID 28 (V): CA 57.706 57.706 59.542 -1.836 RESID 28 (V): CB 34.597 34.597 34.251 0.346 RESID 28 (V): H 7.411 7.411 7.906 -0.495 RESID 29 (H): N 127.448 127.448 127.948 -0.500 RESID 29 (H): HA 4.559 4.559 4.507 0.052 RESID 29 (H): C 177.582 177.582 176.089 1.493 RESID 29 (H): CA 55.739 55.739 55.372 0.367 RESID 29 (H): CB 33.542 33.542 31.863 1.679 RESID 29 (H): H 8.561 8.561 8.101 0.460 RESID 30 (F): N 122.691 122.691 123.672 -0.981 RESID 30 (F): HA 3.862 3.862 4.319 -0.457 RESID 30 (F): CA 59.990 59.990 60.565 -0.575 RESID 30 (F): CB 36.480 36.480 38.882 -2.402 RESID 30 (F): H 7.970 7.970 7.935 0.035 RESID 31 (S): N 118.356 118.356 112.363 5.993 RESID 31 (S): HA 3.858 3.858 4.304 -0.446 RESID 31 (S): C 175.382 175.382 175.354 0.028 RESID 31 (S): CA 59.761 59.761 59.631 0.130 RESID 31 (S): CB 62.630 62.630 63.222 -0.592 RESID 31 (S): H 7.623 7.623 8.639 -1.016 RESID 32 (A): N 124.536 124.536 123.181 1.355 RESID 32 (A): HA 4.405 4.405 4.508 -0.103 RESID 32 (A): C 177.706 177.706 177.309 0.397 RESID 32 (A): CA 52.384 52.384 52.547 -0.163 RESID 32 (A): CB 21.173 21.173 20.202 0.971 RESID 32 (A): H 7.902 7.902 7.613 0.289 RESID 33 (I): N 121.051 121.051 120.024 1.027 RESID 33 (I): HA 3.841 3.841 4.081 -0.240 RESID 33 (I): C 175.517 175.517 175.288 0.229 RESID 33 (I): CA 62.252 62.252 60.791 1.461 RESID 33 (I): CB 37.984 37.984 39.004 -1.020 RESID 33 (I): H 7.595 7.595 7.509 0.086 RESID 34 (Q): N 126.803 126.803 125.186 1.617 RESID 34 (Q): HA 4.255 4.255 4.356 -0.101 RESID 34 (Q): C 176.167 176.167 176.146 0.021 RESID 34 (Q): CA 55.872 55.872 55.779 0.093 RESID 34 (Q): CB 29.510 29.510 27.219 2.291 RESID 34 (Q): H 8.714 8.714 8.888 -0.174 RESID 35 (G): N 110.928 110.928 114.895 -3.967 RESID 35 (G): C 172.763 172.763 173.854 -1.091 RESID 35 (G): CA 44.838 44.838 44.322 0.516 RESID 35 (G): H 8.411 8.411 8.415 -0.004 RESID 36 (D): N 119.994 119.994 122.907 -2.913 RESID 36 (D): HA 4.799 4.799 4.382 0.417 RESID 36 (D): C 176.584 176.584 177.795 -1.211 RESID 36 (D): CA 53.957 53.957 56.295 -2.338 RESID 36 (D): CB 42.297 42.297 40.443 1.854 RESID 36 (D): H 8.319 8.319 8.022 0.297 RESID 37 (G): N 108.688 108.688 106.369 2.319 RESID 37 (G): C 176.528 176.528 173.901 2.627 RESID 37 (G): CA 44.676 44.676 44.525 0.151 RESID 37 (G): H 8.390 8.390 8.595 -0.205 RESID 38 (F): N 122.793 122.793 119.379 3.414 RESID 38 (F): HA 4.767 4.767 4.646 0.121 RESID 38 (F): C 175.402 175.402 175.291 0.111 RESID 38 (F): CA 59.992 59.992 57.189 2.803 RESID 38 (F): CB 39.043 39.043 41.805 -2.762 RESID 38 (F): H 8.423 8.423 7.618 0.805 RESID 39 (K): N 123.349 123.349 123.609 -0.260 RESID 39 (K): HA 4.333 4.333 4.301 0.032 RESID 39 (K): C 169.990 169.990 175.244 -5.254 RESID 39 (K): CA 55.478 55.478 56.142 -0.664 RESID 39 (K): CB 32.335 32.335 32.377 -0.042 RESID 39 (K): H 8.592 8.592 8.750 -0.158 RESID 40 (S): N 113.941 113.941 112.052 1.889 RESID 40 (S): HA 3.673 3.673 4.615 -0.942 RESID 40 (S): CA 57.015 57.015 57.196 -0.180 RESID 40 (S): CB 64.589 64.589 65.267 -0.679 RESID 40 (S): H 7.444 7.444 7.309 0.135 RESID 41 (L): N 117.107 117.107 122.780 -5.673 RESID 41 (L): HA 4.394 4.394 4.568 -0.174 RESID 41 (L): C 173.917 173.917 175.902 -1.985 RESID 41 (L): CA 52.414 52.414 53.582 -1.168 RESID 41 (L): CB 46.815 46.815 43.284 3.531 RESID 41 (L): H 5.598 5.598 8.205 -2.607 RESID 42 (D): N 118.896 118.896 119.832 -0.936 RESID 42 (D): HA 4.894 4.894 4.571 0.323 RESID 42 (D): C 175.559 175.559 175.825 -0.266 RESID 42 (D): CA 52.777 52.777 54.309 -1.532 RESID 42 (D): CB 42.970 42.970 41.640 1.330 RESID 42 (D): H 8.156 8.156 8.239 -0.083 RESID 43 (E): N 121.023 121.023 120.858 0.165 RESID 43 (E): HA 3.518 3.518 4.273 -0.755 RESID 43 (E): C 177.211 177.211 177.342 -0.131 RESID 43 (E): CA 58.444 58.444 55.974 2.470 RESID 43 (E): CB 29.531 29.531 27.458 2.073 RESID 43 (E): H 8.689 8.689 8.659 0.030 RESID 44 (G): N 113.916 113.916 113.791 0.125 RESID 44 (G): C 173.870 173.870 173.863 0.007 RESID 44 (G): CA 45.194 45.194 44.692 0.502 RESID 44 (G): H 8.971 8.971 9.052 -0.081 RESID 45 (Q): N 120.533 120.533 121.144 -0.611 RESID 45 (Q): HA 4.177 4.177 4.329 -0.152 RESID 45 (Q): C 175.454 175.454 174.352 1.102 RESID 45 (Q): CA 56.105 56.105 54.765 1.340 RESID 45 (Q): CB 30.398 30.398 29.858 0.540 RESID 45 (Q): H 7.634 7.634 7.636 -0.002 RESID 46 (A): N 130.118 130.118 129.721 0.397 RESID 46 (A): HA 4.933 4.933 5.353 -0.419 RESID 46 (A): C 178.148 178.148 176.282 1.866 RESID 46 (A): CA 52.206 52.206 50.772 1.434 RESID 46 (A): CB 18.983 18.983 20.195 -1.212 RESID 46 (A): H 8.894 8.894 8.507 0.387 RESID 47 (V): N 114.581 114.581 119.034 -4.453 RESID 47 (V): HA 5.408 5.408 4.622 0.786 RESID 47 (V): C 175.654 175.654 174.245 1.409 RESID 47 (V): CA 58.872 58.872 59.754 -0.882 RESID 47 (V): CB 37.129 37.129 35.395 1.734 RESID 47 (V): H 8.591 8.591 8.786 -0.195 RESID 48 (T): N 113.346 113.346 113.514 -0.168 RESID 48 (T): HA 5.398 5.398 5.275 0.123 RESID 48 (T): C 177.527 177.527 174.324 3.203 RESID 48 (T): CA 60.253 60.253 59.916 0.337 RESID 48 (T): CB 71.323 71.323 69.588 1.735 RESID 48 (T): H 8.943 8.943 8.258 0.685 RESID 49 (F): N 116.531 116.531 122.023 -5.492 RESID 49 (F): HA 5.003 5.003 5.823 -0.820 RESID 49 (F): C 171.900 171.900 174.623 -2.723 RESID 49 (F): CA 56.589 56.589 54.679 1.909 RESID 49 (F): CB 39.741 39.741 41.932 -2.191 RESID 49 (F): H 8.214 8.214 7.725 0.489 RESID 50 (D): N 118.134 118.134 120.046 -1.912 RESID 50 (D): HA 5.167 5.167 4.860 0.307 RESID 50 (D): C 175.559 175.559 175.742 -0.183 RESID 50 (D): CA 53.971 53.971 53.117 0.855 RESID 50 (D): CB 43.986 43.986 43.712 0.274 RESID 50 (D): H 8.862 8.862 8.762 0.100 RESID 51 (V): N 120.815 120.815 124.434 -3.619 RESID 51 (V): HA 4.770 4.770 4.314 0.456 RESID 51 (V): C 175.378 175.378 175.006 0.372 RESID 51 (V): CA 62.046 62.046 62.402 -0.356 RESID 51 (V): CB 33.854 33.854 32.694 1.160 RESID 51 (V): H 8.700 8.700 8.590 0.110 RESID 52 (E): N 127.575 127.575 130.475 -2.900 RESID 52 (E): HA 4.780 4.780 4.742 0.038 RESID 52 (E): C 175.436 175.436 174.930 0.506 RESID 52 (E): CA 54.133 54.133 54.155 -0.022 RESID 52 (E): CB 32.295 32.295 33.411 -1.116 RESID 52 (E): H 9.062 9.062 8.988 0.074 RESID 53 (E): N 124.119 124.119 120.962 3.157 RESID 53 (E): HA 4.260 4.260 4.507 -0.247 RESID 53 (E): C 176.436 176.436 175.678 0.758 RESID 53 (E): CA 56.417 56.417 54.934 1.483 RESID 53 (E): CB 29.392 29.392 33.230 -3.838 RESID 53 (E): H 8.808 8.808 8.634 0.174 RESID 54 (G): N 113.794 113.794 106.677 7.117 RESID 54 (G): C 175.559 175.559 173.889 1.670 RESID 54 (G): CA 44.527 44.527 45.225 -0.698 RESID 54 (G): H 7.822 7.822 7.812 0.010 RESID 55 (Q): N 121.059 121.059 119.099 1.960 RESID 55 (Q): HA 4.757 4.757 4.192 0.565 RESID 55 (Q): C 177.419 177.419 175.878 1.541 RESID 55 (Q): CA 58.624 58.624 57.126 1.498 RESID 55 (Q): CB 29.233 29.233 28.811 0.422 RESID 55 (Q): H 8.685 8.685 8.638 0.047 RESID 56 (R): N 116.444 116.444 118.442 -1.998 RESID 56 (R): HA 4.426 4.426 4.507 -0.081 RESID 56 (R): C 175.110 175.110 175.211 -0.101 RESID 56 (R): CA 54.836 54.836 55.674 -0.838 RESID 56 (R): CB 30.092 30.092 31.390 -1.298 RESID 56 (R): H 8.491 8.491 8.087 0.404 RESID 57 (G): N 107.667 107.667 109.475 -1.808 RESID 57 (G): CA 44.201 44.201 44.505 -0.304 RESID 57 (G): H 7.316 7.316 7.638 -0.322 RESID 58 (P): HA 4.810 4.810 4.640 0.170 RESID 58 (P): C 176.345 176.345 175.639 0.706 RESID 58 (P): CA 63.118 63.118 62.577 0.541 RESID 58 (P): CB 32.517 32.517 32.903 -0.386 RESID 59 (Q): N 121.136 121.136 120.224 0.912 RESID 59 (Q): HA 5.160 5.160 5.121 0.039 RESID 59 (Q): C 173.910 173.910 174.691 -0.781 RESID 59 (Q): CA 54.284 54.284 53.974 0.310 RESID 59 (Q): CB 32.688 32.688 33.904 -1.216 RESID 59 (Q): H 9.086 9.086 8.839 0.247 RESID 60 (A): N 123.241 123.241 122.644 0.597 RESID 60 (A): HA 4.878 4.878 5.250 -0.372 RESID 60 (A): C 176.210 176.210 175.098 1.112 RESID 60 (A): CA 51.216 51.216 50.317 0.899 RESID 60 (A): CB 20.271 20.271 21.284 -1.013 RESID 60 (A): H 8.796 8.796 8.212 0.584 RESID 61 (A): N 123.741 123.741 124.453 -0.712 RESID 61 (A): HA 4.670 4.670 4.787 -0.117 RESID 61 (A): C 175.840 175.840 175.997 -0.157 RESID 61 (A): CA 50.868 50.868 49.902 0.966 RESID 61 (A): CB 23.063 23.063 22.930 0.133 RESID 61 (A): H 9.165 9.165 8.782 0.383 RESID 62 (N): N 118.727 118.727 116.392 2.335 RESID 62 (N): HA 4.250 4.250 4.410 -0.160 RESID 62 (N): C 178.093 178.093 174.127 3.966 RESID 62 (N): CA 53.967 53.967 54.170 -0.203 RESID 62 (N): CB 37.229 37.229 36.792 0.437 RESID 62 (N): H 9.288 9.288 8.703 0.585 RESID 63 (V): N 116.869 116.869 120.450 -3.581 RESID 63 (V): HA 4.383 4.383 4.157 0.226 RESID 63 (V): C 175.378 175.378 175.357 0.021 RESID 63 (V): CA 63.116 63.116 62.174 0.942 RESID 63 (V): CB 31.509 31.509 29.820 1.690 RESID 63 (V): H 8.129 8.129 8.126 0.003 RESID 64 (Q): N 127.534 127.534 127.814 -0.280 RESID 64 (Q): HA 4.777 4.777 4.398 0.379 RESID 64 (Q): CA 54.133 54.133 54.639 -0.506 RESID 64 (Q): CB 32.174 32.174 30.244 1.930 RESID 64 (Q): H 9.104 9.104 8.545 0.559 RESID 65 (K): N 122.593 122.593 125.555 -2.962 RESID 65 (K): HA 4.295 4.295 4.171 0.124 RESID 65 (K): C 175.520 175.520 175.582 -0.062 RESID 65 (K): CA 57.760 57.760 56.835 0.925 RESID 65 (K): CB 32.714 32.714 32.792 -0.078 RESID 65 (K): H 8.637 8.637 8.719 -0.082 N HA C CA CB H RESID 3 (Q): -4.462 0.381 0.454 -1.008 2.390 0.426 RESID 4 (G): -6.286 ----- -0.385 1.315 ----- -0.341 RESID 5 (T): -4.562 0.279 -0.811 -1.786 1.710 0.083 RESID 6 (V): -2.001 -0.566 -0.592 2.330 0.803 -0.125 RESID 7 (K): 7.527 0.166 -0.425 -1.381 1.644 0.314 RESID 8 (W): -4.510 -0.252 -0.916 -0.761 -3.103 -0.218 RESID 9 (F): 2.032 -0.975 -1.838 2.995 2.839 0.811 RESID 10 (N): 2.170 0.166 -1.119 0.197 2.839 -0.482 RESID 11 (A): 3.917 -0.086 -2.289 -1.248 -0.298 1.330 RESID 12 (E): 0.142 -0.182 -2.240 0.478 0.003 -0.392 RESID 13 (K): -2.969 -0.134 -0.130 1.369 1.052 -0.325 RESID 14 (G): -1.369 ----- -0.546 1.354 ----- -0.147 RESID 15 (F): -3.306 0.299 -0.952 -0.995 2.979 -0.599 RESID 16 (G): 0.235 ----- 2.297 1.204 ----- -0.307 RESID 17 (F): -3.267 -0.250 -0.399 -0.334 3.728 -0.986 RESID 18 (I): 0.216 -0.789 -1.088 0.173 0.684 0.565 RESID 19 (E): 5.237 -0.197 0.029 0.417 -0.712 0.675 RESID 20 (R): 3.795 -0.703 -1.160 0.780 0.605 0.668 RESID 21 (E): -0.069 -0.031 0.555 -0.331 0.988 0.176 RESID 22 (N): -1.237 -0.022 -0.454 0.558 0.647 0.084 RESID 23 (G): -0.814 ----- -1.000 -0.881 ----- 0.087 RESID 24 (D): -0.825 0.079 -0.372 0.418 0.375 0.164 RESID 25 (D): -5.822 -0.146 -0.178 -0.843 1.093 0.651 RESID 26 (V): -2.977 0.174 -0.558 -0.575 1.460 0.544 RESID 27 (F): 1.277 -0.921 -1.499 1.855 0.387 -0.682 RESID 28 (V): -3.069 0.089 -3.160 -1.836 0.346 -0.495 RESID 29 (H): -0.500 0.052 1.493 0.367 1.679 0.460 RESID 30 (F): -0.981 -0.457 ----- -0.575 -2.402 0.035 RESID 31 (S): 5.993 -0.446 0.028 0.130 -0.592 -1.016 RESID 32 (A): 1.355 -0.103 0.397 -0.163 0.971 0.289 RESID 33 (I): 1.027 -0.240 0.229 1.461 -1.020 0.086 RESID 34 (Q): 1.617 -0.101 0.021 0.093 2.291 -0.174 RESID 35 (G): -3.967 ----- -1.091 0.516 ----- -0.004 RESID 36 (D): -2.913 0.417 -1.211 -2.338 1.854 0.297 RESID 37 (G): 2.319 ----- 2.627 0.151 ----- -0.205 RESID 38 (F): 3.414 0.121 0.111 2.803 -2.762 0.805 RESID 39 (K): -0.260 0.032 -5.254 -0.664 -0.042 -0.158 RESID 40 (S): 1.889 -0.942 ----- -0.180 -0.679 0.135 RESID 41 (L): -5.673 -0.174 -1.985 -1.168 3.531 -2.607 RESID 42 (D): -0.936 0.323 -0.266 -1.532 1.330 -0.083 RESID 43 (E): 0.165 -0.755 -0.131 2.470 2.073 0.030 RESID 44 (G): 0.125 ----- 0.007 0.502 ----- -0.081 RESID 45 (Q): -0.611 -0.152 1.102 1.340 0.540 -0.002 RESID 46 (A): 0.397 -0.419 1.866 1.434 -1.212 0.387 RESID 47 (V): -4.453 0.786 1.409 -0.882 1.734 -0.195 RESID 48 (T): -0.168 0.123 3.203 0.337 1.735 0.685 RESID 49 (F): -5.492 -0.820 -2.723 1.909 -2.191 0.489 RESID 50 (D): -1.912 0.307 -0.183 0.855 0.274 0.100 RESID 51 (V): -3.619 0.456 0.372 -0.356 1.160 0.110 RESID 52 (E): -2.900 0.038 0.506 -0.022 -1.116 0.074 RESID 53 (E): 3.157 -0.247 0.758 1.483 -3.838 0.174 RESID 54 (G): 7.117 ----- 1.670 -0.698 ----- 0.010 RESID 55 (Q): 1.960 0.565 1.541 1.498 0.422 0.047 RESID 56 (R): -1.998 -0.081 -0.101 -0.838 -1.298 0.404 RESID 57 (G): -1.808 ----- ----- -0.304 ----- -0.322 RESID 58 (P): ----- 0.170 0.706 0.541 -0.386 ----- RESID 59 (Q): 0.912 0.039 -0.781 0.310 -1.216 0.247 RESID 60 (A): 0.597 -0.372 1.112 0.899 -1.013 0.584 RESID 61 (A): -0.712 -0.117 -0.157 0.966 0.133 0.383 RESID 62 (N): 2.335 -0.160 3.966 -0.203 0.437 0.585 RESID 63 (V): -3.581 0.226 0.021 0.942 1.690 0.003 RESID 64 (Q): -0.280 0.379 ----- -0.506 1.930 0.559 RESID 65 (K): -2.962 0.124 -0.062 0.925 -0.078 -0.082 DATA CS_STAT_INFO N RMS: 3.145 ppm Count: 62 Average Difference: 0.522 +/- 3.127 ppm DATA CS_STAT_INFO HA RMS: 0.440 ppm Count: 73 Average Difference: 0.044 +/- 0.441 ppm DATA CS_STAT_INFO C RMS: 1.494 ppm Count: 60 Average Difference: 0.175 +/- 1.496 ppm DATA CS_STAT_INFO CA RMS: 1.174 ppm Count: 63 Average Difference: -0.238 +/- 1.159 ppm DATA CS_STAT_INFO CB RMS: 1.727 ppm Count: 55 Average Difference: -0.428 +/- 1.688 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 62 Average Difference: -0.057 +/- 0.555 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.926 4.926 4.678 0.248 RESID 2 (E): C 173.979 173.979 174.557 -0.578 RESID 2 (E): CB 26.849 26.849 32.721 -5.872 RESID 3 (Q): N 116.901 116.901 118.578 -1.677 RESID 3 (Q): HA 5.150 5.150 4.693 0.457 RESID 3 (Q): C 175.962 175.962 175.818 0.144 RESID 3 (Q): CA 54.124 54.124 55.304 -1.180 RESID 3 (Q): CB 31.938 31.938 30.157 1.781 RESID 3 (Q): H 8.202 8.202 8.401 -0.199 RESID 4 (G): N 108.174 108.174 111.204 -3.030 RESID 4 (G): C 172.109 172.109 172.281 -0.172 RESID 4 (G): CA 45.614 45.614 44.574 1.040 RESID 4 (G): H 8.629 8.629 9.136 -0.507 RESID 5 (T): N 114.528 114.528 119.726 -5.198 RESID 5 (T): HA 5.210 5.210 5.004 0.206 RESID 5 (T): C 173.994 173.994 174.939 -0.945 RESID 5 (T): CA 60.077 60.077 61.615 -1.538 RESID 5 (T): CB 71.635 71.635 70.280 1.355 RESID 5 (T): H 8.417 8.417 8.326 0.091 RESID 6 (V): N 125.816 125.816 128.712 -2.896 RESID 6 (V): HA 3.521 3.521 3.798 -0.277 RESID 6 (V): C 175.620 175.620 176.325 -0.705 RESID 6 (V): CA 65.068 65.068 64.165 0.903 RESID 6 (V): CB 31.632 31.632 31.243 0.389 RESID 6 (V): H 8.908 8.908 9.168 -0.260 RESID 7 (K): N 135.919 135.919 129.420 6.499 RESID 7 (K): HA 4.214 4.214 4.399 -0.185 RESID 7 (K): C 175.913 175.913 176.685 -0.772 RESID 7 (K): CA 58.754 58.754 58.379 0.375 RESID 7 (K): CB 35.092 35.092 33.326 1.766 RESID 7 (K): H 9.260 9.260 8.809 0.451 RESID 8 (W): N 110.597 110.597 116.976 -6.379 RESID 8 (W): HA 4.567 4.567 5.028 -0.461 RESID 8 (W): C 173.327 173.327 173.287 0.040 RESID 8 (W): CA 55.871 55.871 55.670 0.201 RESID 8 (W): CB 30.675 30.675 30.823 -0.148 RESID 8 (W): H 7.372 7.372 7.455 -0.083 RESID 9 (F): N 120.373 120.373 116.712 3.661 RESID 9 (F): HA 4.180 4.180 4.771 -0.591 RESID 9 (F): C 172.561 172.561 174.064 -1.503 RESID 9 (F): CA 59.110 59.110 55.908 3.202 RESID 9 (F): CB 42.287 42.287 40.588 1.699 RESID 9 (F): H 9.265 9.265 8.609 0.656 RESID 10 (N): N 127.710 127.710 124.737 2.973 RESID 10 (N): HA 4.933 4.933 4.702 0.231 RESID 10 (N): C 174.373 174.373 175.522 -1.149 RESID 10 (N): CA 51.898 51.898 50.727 1.171 RESID 10 (N): CB 38.909 38.909 37.116 1.793 RESID 10 (N): H 8.223 8.223 8.500 -0.277 RESID 11 (A): N 129.186 129.186 125.287 3.899 RESID 11 (A): HA 4.303 4.303 4.082 0.221 RESID 11 (A): C 176.087 176.087 178.624 -2.537 RESID 11 (A): CA 53.809 53.809 54.921 -1.112 RESID 11 (A): CB 18.701 18.701 18.940 -0.239 RESID 11 (A): H 9.119 9.119 7.617 1.502 RESID 12 (E): N 116.366 116.366 116.389 -0.023 RESID 12 (E): HA 4.023 4.023 4.036 -0.013 RESID 12 (E): C 175.119 175.119 177.343 -2.224 RESID 12 (E): CA 58.448 58.448 57.910 0.538 RESID 12 (E): CB 29.156 29.156 29.268 -0.112 RESID 12 (E): H 8.082 8.082 8.390 -0.308 RESID 13 (K): N 113.821 113.821 116.642 -2.821 RESID 13 (K): HA 4.312 4.312 4.383 -0.071 RESID 13 (K): C 177.130 177.130 176.762 0.368 RESID 13 (K): CA 56.812 56.812 55.382 1.430 RESID 13 (K): CB 34.614 34.614 33.330 1.284 RESID 13 (K): H 7.273 7.273 7.368 -0.095 RESID 14 (G): N 105.929 105.929 108.019 -2.090 RESID 14 (G): C 172.485 172.485 173.296 -0.811 RESID 14 (G): CA 46.754 46.754 45.125 1.629 RESID 14 (G): H 8.370 8.370 7.906 0.464 RESID 15 (F): N 112.060 112.060 115.922 -3.862 RESID 15 (F): HA 4.814 4.814 5.549 -0.735 RESID 15 (F): C 171.414 171.414 173.022 -1.608 RESID 15 (F): CA 53.720 53.720 54.729 -1.009 RESID 15 (F): CB 42.723 42.723 41.114 1.609 RESID 15 (F): H 6.572 6.572 7.368 -0.796 RESID 16 (G): N 105.419 105.419 106.465 -1.046 RESID 16 (G): C 173.812 173.812 171.341 2.471 RESID 16 (G): CA 44.912 44.912 43.713 1.199 RESID 16 (G): H 7.851 7.851 8.197 -0.346 RESID 17 (F): N 115.154 115.154 118.595 -3.441 RESID 17 (F): HA 5.008 5.008 5.326 -0.318 RESID 17 (F): C 174.568 174.568 174.732 -0.164 RESID 17 (F): CA 56.724 56.724 56.357 0.367 RESID 17 (F): CB 45.189 45.189 42.082 3.107 RESID 17 (F): H 7.800 7.800 8.389 -0.589 RESID 18 (I): N 122.756 122.756 123.165 -0.409 RESID 18 (I): HA 4.061 4.061 4.626 -0.565 RESID 18 (I): C 174.459 174.459 175.003 -0.544 RESID 18 (I): CA 60.156 60.156 59.877 0.279 RESID 18 (I): CB 41.379 41.379 40.990 0.389 RESID 18 (I): H 9.337 9.337 8.659 0.678 RESID 19 (E): N 126.777 126.777 125.034 1.743 RESID 19 (E): HA 4.915 4.915 4.667 0.248 RESID 19 (E): C 175.169 175.169 175.132 0.037 RESID 19 (E): CA 54.980 54.980 55.479 -0.499 RESID 19 (E): CB 32.204 32.204 31.161 1.043 RESID 19 (E): H 9.294 9.294 8.940 0.354 RESID 20 (R): N 123.573 123.573 125.451 -1.878 RESID 20 (R): HA 4.020 4.020 4.998 -0.978 RESID 20 (R): C 176.345 176.345 177.130 -0.785 RESID 20 (R): CA 55.406 55.406 54.408 0.998 RESID 20 (R): CB 33.630 33.630 34.520 -0.890 RESID 20 (R): H 9.290 9.290 8.334 0.956 RESID 21 (E): N 121.542 121.542 125.246 -3.704 RESID 21 (E): HA 4.100 4.100 4.059 0.041 RESID 21 (E): C 177.265 177.265 177.099 0.166 RESID 21 (E): CA 58.795 58.795 58.653 0.142 RESID 21 (E): CB 29.908 29.908 29.619 0.289 RESID 21 (E): H 9.066 9.066 9.117 -0.051 RESID 22 (N): N 115.336 115.336 119.670 -4.334 RESID 22 (N): HA 4.748 4.748 4.769 -0.021 RESID 22 (N): C 174.806 174.806 173.912 0.894 RESID 22 (N): CA 53.129 53.129 52.799 0.330 RESID 22 (N): CB 39.020 39.020 38.451 0.569 RESID 22 (N): H 8.257 8.257 8.164 0.093 RESID 23 (G): N 107.564 107.564 110.555 -2.991 RESID 23 (G): C 172.948 172.948 173.572 -0.624 RESID 23 (G): CA 44.696 44.696 45.002 -0.306 RESID 23 (G): H 7.866 7.866 7.853 0.013 RESID 24 (D): N 120.038 120.038 119.563 0.475 RESID 24 (D): HA 4.628 4.628 4.556 0.072 RESID 24 (D): C 175.559 175.559 175.292 0.267 RESID 24 (D): CA 54.453 54.453 54.738 -0.285 RESID 24 (D): CB 41.544 41.544 40.590 0.954 RESID 24 (D): H 8.370 8.370 8.563 -0.193 RESID 25 (D): N 120.666 120.666 118.016 2.650 RESID 25 (D): HA 4.921 4.921 4.883 0.038 RESID 25 (D): C 176.258 176.258 175.080 1.178 RESID 25 (D): CA 54.973 54.973 52.720 2.253 RESID 25 (D): CB 42.488 42.488 40.544 1.944 RESID 25 (D): H 8.698 8.698 7.830 0.868 RESID 26 (V): N 120.541 120.541 121.627 -1.086 RESID 26 (V): HA 4.346 4.346 4.355 -0.009 RESID 26 (V): C 174.724 174.724 174.409 0.315 RESID 26 (V): CA 60.847 60.847 61.135 -0.288 RESID 26 (V): CB 34.500 34.500 33.450 1.050 RESID 26 (V): H 9.365 9.365 8.544 0.821 RESID 27 (F): N 130.752 130.752 130.105 0.647 RESID 27 (F): HA 3.530 3.530 4.600 -1.070 RESID 27 (F): C 172.517 172.517 173.871 -1.354 RESID 27 (F): CA 58.978 58.978 56.648 2.330 RESID 27 (F): CB 39.934 39.934 39.860 0.074 RESID 27 (F): H 8.335 8.335 9.261 -0.926 RESID 28 (V): N 124.530 124.530 128.010 -3.480 RESID 28 (V): HA 4.393 4.393 4.160 0.233 RESID 28 (V): C 170.556 170.556 173.574 -3.018 RESID 28 (V): CA 57.706 57.706 59.804 -2.098 RESID 28 (V): CB 34.597 34.597 34.132 0.465 RESID 28 (V): H 7.411 7.411 8.336 -0.925 RESID 29 (H): N 127.448 127.448 128.004 -0.556 RESID 29 (H): HA 4.559 4.559 4.884 -0.325 RESID 29 (H): C 177.582 177.582 176.608 0.974 RESID 29 (H): CA 55.739 55.739 54.881 0.858 RESID 29 (H): CB 33.542 33.542 31.368 2.174 RESID 29 (H): H 8.561 8.561 8.554 0.007 RESID 30 (F): N 122.691 122.691 125.964 -3.273 RESID 30 (F): HA 3.862 3.862 4.143 -0.281 RESID 30 (F): CA 59.990 59.990 60.345 -0.355 RESID 30 (F): CB 36.480 36.480 38.466 -1.986 RESID 30 (F): H 7.970 7.970 8.387 -0.417 RESID 31 (S): N 118.356 118.356 114.060 4.296 RESID 31 (S): HA 3.858 3.858 3.967 -0.109 RESID 31 (S): C 175.382 175.382 174.348 1.034 RESID 31 (S): CA 59.761 59.761 57.664 2.097 RESID 31 (S): CB 62.630 62.630 62.584 0.047 RESID 31 (S): H 7.623 7.623 6.690 0.933 RESID 32 (A): N 124.536 124.536 123.369 1.167 RESID 32 (A): HA 4.405 4.405 4.399 0.006 RESID 32 (A): C 177.706 177.706 177.312 0.394 RESID 32 (A): CA 52.384 52.384 52.049 0.335 RESID 32 (A): CB 21.173 21.173 20.615 0.558 RESID 32 (A): H 7.902 7.902 7.811 0.091 RESID 33 (I): N 121.051 121.051 122.066 -1.015 RESID 33 (I): HA 3.841 3.841 3.961 -0.120 RESID 33 (I): C 175.517 175.517 175.109 0.408 RESID 33 (I): CA 62.252 62.252 61.181 1.071 RESID 33 (I): CB 37.984 37.984 37.548 0.436 RESID 33 (I): H 7.595 7.595 7.386 0.209 RESID 34 (Q): N 126.803 126.803 127.915 -1.112 RESID 34 (Q): HA 4.255 4.255 4.369 -0.114 RESID 34 (Q): C 176.167 176.167 175.208 0.959 RESID 34 (Q): CA 55.872 55.872 54.746 1.126 RESID 34 (Q): CB 29.510 29.510 26.561 2.949 RESID 34 (Q): H 8.714 8.714 8.431 0.283 RESID 35 (G): N 110.928 110.928 108.991 1.937 RESID 35 (G): C 172.763 172.763 173.413 -0.650 RESID 35 (G): CA 44.838 44.838 44.145 0.693 RESID 35 (G): H 8.411 8.411 7.770 0.641 RESID 36 (D): N 119.994 119.994 119.630 0.364 RESID 36 (D): HA 4.799 4.799 4.559 0.240 RESID 36 (D): C 176.584 176.584 177.207 -0.623 RESID 36 (D): CA 53.957 53.957 54.422 -0.465 RESID 36 (D): CB 42.297 42.297 40.743 1.554 RESID 36 (D): H 8.319 8.319 8.560 -0.241 RESID 37 (G): N 108.688 108.688 116.155 -7.467 RESID 37 (G): C 176.528 176.528 173.435 3.093 RESID 37 (G): CA 44.676 44.676 45.165 -0.489 RESID 37 (G): H 8.390 8.390 8.398 -0.008 RESID 38 (F): N 122.793 122.793 120.252 2.541 RESID 38 (F): HA 4.767 4.767 4.706 0.061 RESID 38 (F): C 175.402 175.402 174.289 1.113 RESID 38 (F): CA 59.992 59.992 56.241 3.751 RESID 38 (F): CB 39.043 39.043 42.236 -3.193 RESID 38 (F): H 8.423 8.423 7.496 0.927 RESID 39 (K): N 123.349 123.349 123.824 -0.475 RESID 39 (K): HA 4.333 4.333 4.381 -0.048 RESID 39 (K): C 169.990 169.990 176.102 -6.112 RESID 39 (K): CA 55.478 55.478 56.062 -0.584 RESID 39 (K): CB 32.335 32.335 31.022 1.313 RESID 39 (K): H 8.592 8.592 8.614 -0.022 RESID 40 (S): N 113.941 113.941 116.246 -2.305 RESID 40 (S): HA 3.673 3.673 4.397 -0.724 RESID 40 (S): CA 57.015 57.015 57.083 -0.068 RESID 40 (S): CB 64.589 64.589 65.264 -0.675 RESID 40 (S): H 7.444 7.444 7.955 -0.511 RESID 41 (L): N 117.107 117.107 121.385 -4.278 RESID 41 (L): HA 4.394 4.394 4.360 0.034 RESID 41 (L): C 173.917 173.917 175.182 -1.265 RESID 41 (L): CA 52.414 52.414 53.127 -0.713 RESID 41 (L): CB 46.815 46.815 44.525 2.291 RESID 41 (L): H 5.598 5.598 7.473 -1.875 RESID 42 (D): N 118.896 118.896 123.120 -4.224 RESID 42 (D): HA 4.894 4.894 4.519 0.375 RESID 42 (D): C 175.559 175.559 176.156 -0.597 RESID 42 (D): CA 52.777 52.777 55.372 -2.595 RESID 42 (D): CB 42.970 42.970 41.623 1.347 RESID 42 (D): H 8.156 8.156 8.340 -0.184 RESID 43 (E): N 121.023 121.023 122.828 -1.805 RESID 43 (E): HA 3.518 3.518 4.236 -0.718 RESID 43 (E): C 177.211 177.211 177.415 -0.204 RESID 43 (E): CA 58.444 58.444 57.153 1.292 RESID 43 (E): CB 29.531 29.531 29.207 0.324 RESID 43 (E): H 8.689 8.689 8.690 -0.001 RESID 44 (G): N 113.916 113.916 113.234 0.682 RESID 44 (G): C 173.870 173.870 173.797 0.073 RESID 44 (G): CA 45.194 45.194 44.864 0.330 RESID 44 (G): H 8.971 8.971 9.253 -0.282 RESID 45 (Q): N 120.533 120.533 120.600 -0.067 RESID 45 (Q): HA 4.177 4.177 4.578 -0.401 RESID 45 (Q): C 175.454 175.454 174.149 1.305 RESID 45 (Q): CA 56.105 56.105 53.809 2.296 RESID 45 (Q): CB 30.398 30.398 31.008 -0.610 RESID 45 (Q): H 7.634 7.634 7.730 -0.096 RESID 46 (A): N 130.118 130.118 129.057 1.061 RESID 46 (A): HA 4.933 4.933 5.164 -0.231 RESID 46 (A): C 178.148 178.148 176.391 1.757 RESID 46 (A): CA 52.206 52.206 51.365 0.841 RESID 46 (A): CB 18.983 18.983 19.760 -0.777 RESID 46 (A): H 8.894 8.894 8.573 0.321 RESID 47 (V): N 114.581 114.581 117.605 -3.024 RESID 47 (V): HA 5.408 5.408 4.977 0.431 RESID 47 (V): C 175.654 175.654 174.331 1.323 RESID 47 (V): CA 58.872 58.872 59.268 -0.396 RESID 47 (V): CB 37.129 37.129 35.278 1.851 RESID 47 (V): H 8.591 8.591 8.914 -0.323 RESID 48 (T): N 113.346 113.346 113.563 -0.217 RESID 48 (T): HA 5.398 5.398 5.322 0.076 RESID 48 (T): C 177.527 177.527 174.112 3.415 RESID 48 (T): CA 60.253 60.253 59.957 0.296 RESID 48 (T): CB 71.323 71.323 69.797 1.526 RESID 48 (T): H 8.943 8.943 8.321 0.622 RESID 49 (F): N 116.531 116.531 122.065 -5.534 RESID 49 (F): HA 5.003 5.003 5.701 -0.698 RESID 49 (F): C 171.900 171.900 173.487 -1.587 RESID 49 (F): CA 56.589 56.589 54.602 1.987 RESID 49 (F): CB 39.741 39.741 42.242 -2.502 RESID 49 (F): H 8.214 8.214 8.076 0.138 RESID 50 (D): N 118.134 118.134 120.893 -2.759 RESID 50 (D): HA 5.167 5.167 5.067 0.100 RESID 50 (D): C 175.559 175.559 175.071 0.488 RESID 50 (D): CA 53.971 53.971 52.858 1.113 RESID 50 (D): CB 43.986 43.986 43.392 0.594 RESID 50 (D): H 8.862 8.862 8.539 0.323 RESID 51 (V): N 120.815 120.815 124.913 -4.098 RESID 51 (V): HA 4.770 4.770 4.253 0.517 RESID 51 (V): C 175.378 175.378 175.148 0.230 RESID 51 (V): CA 62.046 62.046 62.599 -0.553 RESID 51 (V): CB 33.854 33.854 33.226 0.628 RESID 51 (V): H 8.700 8.700 8.691 0.009 RESID 52 (E): N 127.575 127.575 128.516 -0.941 RESID 52 (E): HA 4.780 4.780 4.720 0.060 RESID 52 (E): C 175.436 175.436 174.465 0.971 RESID 52 (E): CA 54.133 54.133 55.078 -0.945 RESID 52 (E): CB 32.295 32.295 33.631 -1.336 RESID 52 (E): H 9.062 9.062 8.932 0.130 RESID 53 (E): N 124.119 124.119 120.236 3.883 RESID 53 (E): HA 4.260 4.260 5.370 -1.110 RESID 53 (E): C 176.436 176.436 175.891 0.545 RESID 53 (E): CA 56.417 56.417 54.838 1.579 RESID 53 (E): CB 29.392 29.392 33.191 -3.799 RESID 53 (E): H 8.808 8.808 8.535 0.273 RESID 54 (G): N 113.794 113.794 108.626 5.168 RESID 54 (G): C 175.559 175.559 175.213 0.346 RESID 54 (G): CA 44.527 44.527 45.321 -0.794 RESID 54 (G): H 7.822 7.822 8.311 -0.489 RESID 55 (Q): N 121.059 121.059 123.321 -2.262 RESID 55 (Q): HA 4.757 4.757 4.234 0.523 RESID 55 (Q): C 177.419 177.419 176.289 1.130 RESID 55 (Q): CA 58.624 58.624 57.302 1.322 RESID 55 (Q): CB 29.233 29.233 29.054 0.179 RESID 55 (Q): H 8.685 8.685 8.718 -0.033 RESID 56 (R): N 116.444 116.444 118.421 -1.977 RESID 56 (R): HA 4.426 4.426 4.458 -0.032 RESID 56 (R): C 175.110 175.110 175.662 -0.552 RESID 56 (R): CA 54.836 54.836 55.459 -0.624 RESID 56 (R): CB 30.092 30.092 29.546 0.546 RESID 56 (R): H 8.491 8.491 8.059 0.432 RESID 57 (G): N 107.667 107.667 109.739 -2.072 RESID 57 (G): CA 44.201 44.201 44.381 -0.180 RESID 57 (G): H 7.316 7.316 7.653 -0.337 RESID 58 (P): HA 4.810 4.810 5.066 -0.256 RESID 58 (P): C 176.345 176.345 175.543 0.802 RESID 58 (P): CA 63.118 63.118 62.242 0.876 RESID 58 (P): CB 32.517 32.517 31.338 1.179 RESID 59 (Q): N 121.136 121.136 123.777 -2.641 RESID 59 (Q): HA 5.160 5.160 5.430 -0.270 RESID 59 (Q): C 173.910 173.910 174.817 -0.907 RESID 59 (Q): CA 54.284 54.284 52.840 1.444 RESID 59 (Q): CB 32.688 32.688 31.667 1.021 RESID 59 (Q): H 9.086 9.086 9.051 0.035 RESID 60 (A): N 123.241 123.241 125.982 -2.741 RESID 60 (A): HA 4.878 4.878 4.505 0.373 RESID 60 (A): C 176.210 176.210 175.672 0.538 RESID 60 (A): CA 51.216 51.216 50.995 0.221 RESID 60 (A): CB 20.271 20.271 19.130 1.141 RESID 60 (A): H 8.796 8.796 8.783 0.013 RESID 61 (A): N 123.741 123.741 127.058 -3.317 RESID 61 (A): HA 4.670 4.670 4.656 0.014 RESID 61 (A): C 175.840 175.840 176.191 -0.351 RESID 61 (A): CA 50.868 50.868 50.539 0.329 RESID 61 (A): CB 23.063 23.063 22.430 0.633 RESID 61 (A): H 9.165 9.165 8.184 0.981 RESID 62 (N): N 118.727 118.727 116.958 1.769 RESID 62 (N): HA 4.250 4.250 4.408 -0.158 RESID 62 (N): C 178.093 178.093 173.870 4.223 RESID 62 (N): CA 53.967 53.967 53.831 0.136 RESID 62 (N): CB 37.229 37.229 36.882 0.347 RESID 62 (N): H 9.288 9.288 8.813 0.475 RESID 63 (V): N 116.869 116.869 122.224 -5.355 RESID 63 (V): HA 4.383 4.383 4.463 -0.080 RESID 63 (V): C 175.378 175.378 175.493 -0.115 RESID 63 (V): CA 63.116 63.116 62.240 0.876 RESID 63 (V): CB 31.509 31.509 31.414 0.095 RESID 63 (V): H 8.129 8.129 8.304 -0.175 RESID 64 (Q): N 127.534 127.534 127.091 0.443 RESID 64 (Q): HA 4.777 4.777 4.552 0.225 RESID 64 (Q): CA 54.133 54.133 54.761 -0.628 RESID 64 (Q): CB 32.174 32.174 31.152 1.022 RESID 64 (Q): H 9.104 9.104 9.061 0.043 RESID 65 (K): N 122.593 122.593 119.975 2.618 RESID 65 (K): HA 4.295 4.295 4.476 -0.180 RESID 65 (K): C 175.520 175.520 175.486 0.034 RESID 65 (K): CA 57.760 57.760 56.060 1.700 RESID 65 (K): CB 32.714 32.714 32.956 -0.242 RESID 65 (K): H 8.637 8.637 8.472 0.165 N HA C CA CB H RESID 3 (Q): -1.677 0.457 0.144 -1.180 1.781 -0.199 RESID 4 (G): -3.030 ----- -0.172 1.040 ----- -0.507 RESID 5 (T): -5.198 0.206 -0.945 -1.538 1.355 0.091 RESID 6 (V): -2.896 -0.277 -0.705 0.903 0.389 -0.260 RESID 7 (K): 6.499 -0.185 -0.772 0.375 1.766 0.451 RESID 8 (W): -6.379 -0.461 0.040 0.201 -0.148 -0.083 RESID 9 (F): 3.661 -0.591 -1.503 3.202 1.699 0.656 RESID 10 (N): 2.973 0.231 -1.149 1.171 1.793 -0.277 RESID 11 (A): 3.899 0.221 -2.537 -1.112 -0.239 1.502 RESID 12 (E): -0.023 -0.013 -2.224 0.538 -0.112 -0.308 RESID 13 (K): -2.821 -0.071 0.368 1.430 1.284 -0.095 RESID 14 (G): -2.090 ----- -0.811 1.629 ----- 0.464 RESID 15 (F): -3.862 -0.735 -1.608 -1.009 1.609 -0.796 RESID 16 (G): -1.046 ----- 2.471 1.199 ----- -0.346 RESID 17 (F): -3.441 -0.318 -0.164 0.367 3.107 -0.589 RESID 18 (I): -0.409 -0.565 -0.544 0.279 0.389 0.678 RESID 19 (E): 1.743 0.248 0.037 -0.499 1.043 0.354 RESID 20 (R): -1.878 -0.978 -0.785 0.998 -0.890 0.956 RESID 21 (E): -3.704 0.041 0.166 0.142 0.289 -0.051 RESID 22 (N): -4.334 -0.021 0.894 0.330 0.569 0.093 RESID 23 (G): -2.991 ----- -0.624 -0.306 ----- 0.013 RESID 24 (D): 0.475 0.072 0.267 -0.285 0.954 -0.193 RESID 25 (D): 2.650 0.038 1.178 2.253 1.944 0.868 RESID 26 (V): -1.086 -0.009 0.315 -0.288 1.050 0.821 RESID 27 (F): 0.647 -1.070 -1.354 2.330 0.074 -0.926 RESID 28 (V): -3.480 0.233 -3.018 -2.098 0.465 -0.925 RESID 29 (H): -0.556 -0.325 0.974 0.858 2.174 0.007 RESID 30 (F): -3.273 -0.281 ----- -0.355 -1.986 -0.417 RESID 31 (S): 4.296 -0.109 1.034 2.097 0.047 0.933 RESID 32 (A): 1.167 0.006 0.394 0.335 0.558 0.091 RESID 33 (I): -1.015 -0.120 0.408 1.071 0.436 0.209 RESID 34 (Q): -1.112 -0.114 0.959 1.126 2.949 0.283 RESID 35 (G): 1.937 ----- -0.650 0.693 ----- 0.641 RESID 36 (D): 0.364 0.240 -0.623 -0.465 1.554 -0.241 RESID 37 (G): -7.467 ----- 3.093 -0.489 ----- -0.008 RESID 38 (F): 2.541 0.061 1.113 3.751 -3.193 0.927 RESID 39 (K): -0.475 -0.048 -6.112 -0.584 1.313 -0.022 RESID 40 (S): -2.305 -0.724 ----- -0.068 -0.675 -0.511 RESID 41 (L): -4.278 0.034 -1.265 -0.713 2.291 -1.875 RESID 42 (D): -4.224 0.375 -0.597 -2.595 1.347 -0.184 RESID 43 (E): -1.805 -0.718 -0.204 1.292 0.324 -0.001 RESID 44 (G): 0.682 ----- 0.073 0.330 ----- -0.282 RESID 45 (Q): -0.067 -0.401 1.305 2.296 -0.610 -0.096 RESID 46 (A): 1.061 -0.231 1.757 0.841 -0.777 0.321 RESID 47 (V): -3.024 0.431 1.323 -0.396 1.851 -0.323 RESID 48 (T): -0.217 0.076 3.415 0.296 1.526 0.622 RESID 49 (F): -5.534 -0.698 -1.587 1.987 -2.502 0.138 RESID 50 (D): -2.759 0.100 0.488 1.113 0.594 0.323 RESID 51 (V): -4.098 0.517 0.230 -0.553 0.628 0.009 RESID 52 (E): -0.941 0.060 0.971 -0.945 -1.336 0.130 RESID 53 (E): 3.883 -1.110 0.545 1.579 -3.799 0.273 RESID 54 (G): 5.168 ----- 0.346 -0.794 ----- -0.489 RESID 55 (Q): -2.262 0.523 1.130 1.322 0.179 -0.033 RESID 56 (R): -1.977 -0.032 -0.552 -0.624 0.546 0.432 RESID 57 (G): -2.072 ----- ----- -0.180 ----- -0.337 RESID 58 (P): ----- -0.256 0.802 0.876 1.179 ----- RESID 59 (Q): -2.641 -0.270 -0.907 1.444 1.021 0.035 RESID 60 (A): -2.741 0.373 0.538 0.221 1.141 0.013 RESID 61 (A): -3.317 0.014 -0.351 0.329 0.633 0.981 RESID 62 (N): 1.769 -0.158 4.223 0.136 0.347 0.475 RESID 63 (V): -5.355 -0.080 -0.115 0.876 0.095 -0.175 RESID 64 (Q): 0.443 0.225 ----- -0.628 1.022 0.043 RESID 65 (K): 2.618 -0.180 0.034 1.700 -0.242 0.165 DATA CS_STAT_INFO N RMS: 3.130 ppm Count: 62 Average Difference: 1.055 +/- 2.971 ppm DATA CS_STAT_INFO HA RMS: 0.441 ppm Count: 73 Average Difference: 0.041 +/- 0.442 ppm DATA CS_STAT_INFO C RMS: 1.524 ppm Count: 60 Average Difference: 0.024 +/- 1.537 ppm DATA CS_STAT_INFO CA RMS: 1.260 ppm Count: 63 Average Difference: -0.433 +/- 1.193 ppm DATA CS_STAT_INFO CB RMS: 1.634 ppm Count: 55 Average Difference: -0.417 +/- 1.594 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 62 Average Difference: -0.056 +/- 0.547 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.926 4.926 4.246 0.680 RESID 2 (E): C 173.979 173.979 174.894 -0.915 RESID 2 (E): CB 26.849 26.849 30.602 -3.752 RESID 3 (Q): N 116.901 116.901 122.726 -5.825 RESID 3 (Q): HA 5.150 5.150 4.453 0.697 RESID 3 (Q): C 175.962 175.962 175.448 0.514 RESID 3 (Q): CA 54.124 54.124 55.073 -0.949 RESID 3 (Q): CB 31.938 31.938 29.482 2.456 RESID 3 (Q): H 8.202 8.202 8.458 -0.256 RESID 4 (G): N 108.174 108.174 114.010 -5.836 RESID 4 (G): C 172.109 172.109 172.366 -0.257 RESID 4 (G): CA 45.614 45.614 44.641 0.973 RESID 4 (G): H 8.629 8.629 8.985 -0.356 RESID 5 (T): N 114.528 114.528 117.408 -2.880 RESID 5 (T): HA 5.210 5.210 5.062 0.148 RESID 5 (T): C 173.994 173.994 174.650 -0.656 RESID 5 (T): CA 60.077 60.077 61.522 -1.445 RESID 5 (T): CB 71.635 71.635 70.471 1.164 RESID 5 (T): H 8.417 8.417 8.247 0.170 RESID 6 (V): N 125.816 125.816 127.495 -1.679 RESID 6 (V): HA 3.521 3.521 3.817 -0.296 RESID 6 (V): C 175.620 175.620 176.322 -0.702 RESID 6 (V): CA 65.068 65.068 63.345 1.723 RESID 6 (V): CB 31.632 31.632 30.331 1.301 RESID 6 (V): H 8.908 8.908 8.952 -0.044 RESID 7 (K): N 135.919 135.919 128.857 7.062 RESID 7 (K): HA 4.214 4.214 4.008 0.206 RESID 7 (K): C 175.913 175.913 176.533 -0.620 RESID 7 (K): CA 58.754 58.754 59.806 -1.052 RESID 7 (K): CB 35.092 35.092 33.275 1.817 RESID 7 (K): H 9.260 9.260 8.525 0.735 RESID 8 (W): N 110.597 110.597 117.550 -6.953 RESID 8 (W): HA 4.567 4.567 4.892 -0.325 RESID 8 (W): C 173.327 173.327 174.533 -1.206 RESID 8 (W): CA 55.871 55.871 56.706 -0.835 RESID 8 (W): CB 30.675 30.675 32.441 -1.766 RESID 8 (W): H 7.372 7.372 7.738 -0.366 RESID 9 (F): N 120.373 120.373 124.189 -3.816 RESID 9 (F): HA 4.180 4.180 5.027 -0.847 RESID 9 (F): C 172.561 172.561 174.110 -1.549 RESID 9 (F): CA 59.110 59.110 56.811 2.299 RESID 9 (F): CB 42.287 42.287 40.920 1.367 RESID 9 (F): H 9.265 9.265 8.920 0.345 RESID 10 (N): N 127.710 127.710 127.064 0.646 RESID 10 (N): HA 4.933 4.933 4.512 0.421 RESID 10 (N): C 174.373 174.373 174.731 -0.358 RESID 10 (N): CA 51.898 51.898 52.400 -0.502 RESID 10 (N): CB 38.909 38.909 37.490 1.419 RESID 10 (N): H 8.223 8.223 8.339 -0.116 RESID 11 (A): N 129.186 129.186 126.495 2.691 RESID 11 (A): HA 4.303 4.303 3.320 0.983 RESID 11 (A): C 176.087 176.087 178.505 -2.418 RESID 11 (A): CA 53.809 53.809 54.732 -0.923 RESID 11 (A): CB 18.701 18.701 18.702 -0.001 RESID 11 (A): H 9.119 9.119 7.441 1.678 RESID 12 (E): N 116.366 116.366 116.784 -0.418 RESID 12 (E): HA 4.023 4.023 3.978 0.045 RESID 12 (E): C 175.119 175.119 177.540 -2.421 RESID 12 (E): CA 58.448 58.448 58.291 0.157 RESID 12 (E): CB 29.156 29.156 29.158 -0.002 RESID 12 (E): H 8.082 8.082 8.354 -0.272 RESID 13 (K): N 113.821 113.821 117.011 -3.190 RESID 13 (K): HA 4.312 4.312 4.203 0.109 RESID 13 (K): C 177.130 177.130 177.335 -0.205 RESID 13 (K): CA 56.812 56.812 55.847 0.965 RESID 13 (K): CB 34.614 34.614 33.102 1.512 RESID 13 (K): H 7.273 7.273 7.157 0.116 RESID 14 (G): N 105.929 105.929 107.250 -1.321 RESID 14 (G): C 172.485 172.485 173.235 -0.750 RESID 14 (G): CA 46.754 46.754 44.912 1.842 RESID 14 (G): H 8.370 8.370 8.128 0.242 RESID 15 (F): N 112.060 112.060 115.630 -3.570 RESID 15 (F): HA 4.814 4.814 5.664 -0.850 RESID 15 (F): C 171.414 171.414 172.942 -1.528 RESID 15 (F): CA 53.720 53.720 55.249 -1.529 RESID 15 (F): CB 42.723 42.723 41.117 1.606 RESID 15 (F): H 6.572 6.572 7.253 -0.681 RESID 16 (G): N 105.419 105.419 105.967 -0.548 RESID 16 (G): C 173.812 173.812 171.600 2.212 RESID 16 (G): CA 44.912 44.912 45.211 -0.299 RESID 16 (G): H 7.851 7.851 8.033 -0.182 RESID 17 (F): N 115.154 115.154 118.252 -3.098 RESID 17 (F): HA 5.008 5.008 5.625 -0.617 RESID 17 (F): C 174.568 174.568 174.953 -0.385 RESID 17 (F): CA 56.724 56.724 56.684 0.041 RESID 17 (F): CB 45.189 45.189 43.146 2.043 RESID 17 (F): H 7.800 7.800 9.205 -1.405 RESID 18 (I): N 122.756 122.756 122.832 -0.076 RESID 18 (I): HA 4.061 4.061 4.620 -0.559 RESID 18 (I): C 174.459 174.459 175.060 -0.601 RESID 18 (I): CA 60.156 60.156 59.977 0.178 RESID 18 (I): CB 41.379 41.379 40.453 0.926 RESID 18 (I): H 9.337 9.337 9.202 0.135 RESID 19 (E): N 126.777 126.777 127.093 -0.316 RESID 19 (E): HA 4.915 4.915 4.381 0.534 RESID 19 (E): C 175.169 175.169 174.691 0.478 RESID 19 (E): CA 54.980 54.980 56.093 -1.113 RESID 19 (E): CB 32.204 32.204 30.840 1.363 RESID 19 (E): H 9.294 9.294 8.801 0.493 RESID 20 (R): N 123.573 123.573 124.954 -1.381 RESID 20 (R): HA 4.020 4.020 4.737 -0.718 RESID 20 (R): C 176.345 176.345 177.482 -1.137 RESID 20 (R): CA 55.406 55.406 54.829 0.577 RESID 20 (R): CB 33.630 33.630 32.992 0.638 RESID 20 (R): H 9.290 9.290 8.440 0.850 RESID 21 (E): N 121.542 121.542 126.097 -4.555 RESID 21 (E): HA 4.100 4.100 4.028 0.072 RESID 21 (E): C 177.265 177.265 176.721 0.544 RESID 21 (E): CA 58.795 58.795 59.013 -0.218 RESID 21 (E): CB 29.908 29.908 29.087 0.821 RESID 21 (E): H 9.066 9.066 8.982 0.084 RESID 22 (N): N 115.336 115.336 117.607 -2.271 RESID 22 (N): HA 4.748 4.748 4.640 0.108 RESID 22 (N): C 174.806 174.806 176.041 -1.235 RESID 22 (N): CA 53.129 53.129 53.209 -0.080 RESID 22 (N): CB 39.020 39.020 38.907 0.113 RESID 22 (N): H 8.257 8.257 7.856 0.401 RESID 23 (G): N 107.564 107.564 108.113 -0.549 RESID 23 (G): C 172.948 172.948 173.604 -0.656 RESID 23 (G): CA 44.696 44.696 44.870 -0.174 RESID 23 (G): H 7.866 7.866 8.241 -0.375 RESID 24 (D): N 120.038 120.038 122.782 -2.744 RESID 24 (D): HA 4.628 4.628 4.717 -0.089 RESID 24 (D): C 175.559 175.559 175.627 -0.068 RESID 24 (D): CA 54.453 54.453 52.849 1.604 RESID 24 (D): CB 41.544 41.544 40.421 1.123 RESID 24 (D): H 8.370 8.370 8.276 0.094 RESID 25 (D): N 120.666 120.666 121.243 -0.577 RESID 25 (D): HA 4.921 4.921 4.727 0.194 RESID 25 (D): C 176.258 176.258 176.090 0.168 RESID 25 (D): CA 54.973 54.973 53.868 1.105 RESID 25 (D): CB 42.488 42.488 41.412 1.076 RESID 25 (D): H 8.698 8.698 7.841 0.857 RESID 26 (V): N 120.541 120.541 119.571 0.970 RESID 26 (V): HA 4.346 4.346 4.149 0.197 RESID 26 (V): C 174.724 174.724 175.130 -0.406 RESID 26 (V): CA 60.847 60.847 61.671 -0.824 RESID 26 (V): CB 34.500 34.500 32.999 1.501 RESID 26 (V): H 9.365 9.365 8.786 0.579 RESID 27 (F): N 130.752 130.752 128.460 2.292 RESID 27 (F): HA 3.530 3.530 5.081 -1.551 RESID 27 (F): C 172.517 172.517 174.335 -1.818 RESID 27 (F): CA 58.978 58.978 55.954 3.024 RESID 27 (F): CB 39.934 39.934 40.106 -0.172 RESID 27 (F): H 8.335 8.335 8.450 -0.115 RESID 28 (V): N 124.530 124.530 127.734 -3.204 RESID 28 (V): HA 4.393 4.393 4.300 0.093 RESID 28 (V): C 170.556 170.556 173.839 -3.283 RESID 28 (V): CA 57.706 57.706 59.710 -2.004 RESID 28 (V): CB 34.597 34.597 34.245 0.352 RESID 28 (V): H 7.411 7.411 8.524 -1.113 RESID 29 (H): N 127.448 127.448 124.523 2.925 RESID 29 (H): HA 4.559 4.559 5.156 -0.597 RESID 29 (H): C 177.582 177.582 176.675 0.907 RESID 29 (H): CA 55.739 55.739 53.452 2.287 RESID 29 (H): CB 33.542 33.542 32.376 1.166 RESID 29 (H): H 8.561 8.561 7.720 0.841 RESID 30 (F): N 122.691 122.691 121.636 1.055 RESID 30 (F): HA 3.862 3.862 4.413 -0.551 RESID 30 (F): CA 59.990 59.990 60.590 -0.600 RESID 30 (F): CB 36.480 36.480 38.904 -2.424 RESID 30 (F): H 7.970 7.970 8.887 -0.917 RESID 31 (S): N 118.356 118.356 113.326 5.030 RESID 31 (S): HA 3.858 3.858 4.031 -0.173 RESID 31 (S): C 175.382 175.382 174.716 0.666 RESID 31 (S): CA 59.761 59.761 59.249 0.512 RESID 31 (S): CB 62.630 62.630 63.238 -0.608 RESID 31 (S): H 7.623 7.623 7.874 -0.251 RESID 32 (A): N 124.536 124.536 123.282 1.254 RESID 32 (A): HA 4.405 4.405 4.449 -0.044 RESID 32 (A): C 177.706 177.706 176.822 0.884 RESID 32 (A): CA 52.384 52.384 52.568 -0.184 RESID 32 (A): CB 21.173 21.173 20.120 1.053 RESID 32 (A): H 7.902 7.902 7.576 0.326 RESID 33 (I): N 121.051 121.051 118.900 2.151 RESID 33 (I): HA 3.841 3.841 3.861 -0.020 RESID 33 (I): C 175.517 175.517 175.456 0.061 RESID 33 (I): CA 62.252 62.252 61.264 0.988 RESID 33 (I): CB 37.984 37.984 38.448 -0.464 RESID 33 (I): H 7.595 7.595 7.470 0.125 RESID 34 (Q): N 126.803 126.803 121.693 5.110 RESID 34 (Q): HA 4.255 4.255 4.300 -0.045 RESID 34 (Q): C 176.167 176.167 176.461 -0.294 RESID 34 (Q): CA 55.872 55.872 55.791 0.081 RESID 34 (Q): CB 29.510 29.510 27.858 1.653 RESID 34 (Q): H 8.714 8.714 8.813 -0.099 RESID 35 (G): N 110.928 110.928 114.190 -3.262 RESID 35 (G): C 172.763 172.763 173.148 -0.385 RESID 35 (G): CA 44.838 44.838 44.801 0.037 RESID 35 (G): H 8.411 8.411 8.691 -0.280 RESID 36 (D): N 119.994 119.994 124.983 -4.989 RESID 36 (D): HA 4.799 4.799 4.721 0.078 RESID 36 (D): C 176.584 176.584 176.316 0.268 RESID 36 (D): CA 53.957 53.957 52.971 0.986 RESID 36 (D): CB 42.297 42.297 41.692 0.605 RESID 36 (D): H 8.319 8.319 7.755 0.564 RESID 37 (G): N 108.688 108.688 112.929 -4.241 RESID 37 (G): C 176.528 176.528 174.315 2.213 RESID 37 (G): CA 44.676 44.676 44.981 -0.305 RESID 37 (G): H 8.390 8.390 8.377 0.013 RESID 38 (F): N 122.793 122.793 123.330 -0.537 RESID 38 (F): HA 4.767 4.767 4.646 0.121 RESID 38 (F): C 175.402 175.402 174.946 0.456 RESID 38 (F): CA 59.992 59.992 57.147 2.845 RESID 38 (F): CB 39.043 39.043 38.620 0.423 RESID 38 (F): H 8.423 8.423 8.442 -0.019 RESID 39 (K): N 123.349 123.349 123.715 -0.366 RESID 39 (K): HA 4.333 4.333 4.602 -0.269 RESID 39 (K): C 169.990 169.990 176.335 -6.345 RESID 39 (K): CA 55.478 55.478 55.468 0.010 RESID 39 (K): CB 32.335 32.335 31.773 0.562 RESID 39 (K): H 8.592 8.592 8.146 0.446 RESID 40 (S): N 113.941 113.941 118.626 -4.685 RESID 40 (S): HA 3.673 3.673 4.598 -0.925 RESID 40 (S): CA 57.015 57.015 57.076 -0.061 RESID 40 (S): CB 64.589 64.589 64.531 0.058 RESID 40 (S): H 7.444 7.444 8.498 -1.054 RESID 41 (L): N 117.107 117.107 122.014 -4.907 RESID 41 (L): HA 4.394 4.394 4.325 0.069 RESID 41 (L): C 173.917 173.917 175.993 -2.076 RESID 41 (L): CA 52.414 52.414 53.968 -1.554 RESID 41 (L): CB 46.815 46.815 41.952 4.863 RESID 41 (L): H 5.598 5.598 8.261 -2.663 RESID 42 (D): N 118.896 118.896 124.061 -5.165 RESID 42 (D): HA 4.894 4.894 4.703 0.191 RESID 42 (D): C 175.559 175.559 176.020 -0.461 RESID 42 (D): CA 52.777 52.777 53.343 -0.566 RESID 42 (D): CB 42.970 42.970 43.299 -0.329 RESID 42 (D): H 8.156 8.156 8.251 -0.095 RESID 43 (E): N 121.023 121.023 124.177 -3.154 RESID 43 (E): HA 3.518 3.518 3.917 -0.399 RESID 43 (E): C 177.211 177.211 177.091 0.120 RESID 43 (E): CA 58.444 58.444 56.877 1.567 RESID 43 (E): CB 29.531 29.531 28.461 1.070 RESID 43 (E): H 8.689 8.689 8.644 0.045 RESID 44 (G): N 113.916 113.916 113.698 0.218 RESID 44 (G): C 173.870 173.870 173.512 0.358 RESID 44 (G): CA 45.194 45.194 44.808 0.386 RESID 44 (G): H 8.971 8.971 9.051 -0.080 RESID 45 (Q): N 120.533 120.533 119.902 0.631 RESID 45 (Q): HA 4.177 4.177 4.468 -0.291 RESID 45 (Q): C 175.454 175.454 174.389 1.065 RESID 45 (Q): CA 56.105 56.105 54.437 1.668 RESID 45 (Q): CB 30.398 30.398 31.170 -0.772 RESID 45 (Q): H 7.634 7.634 7.678 -0.044 RESID 46 (A): N 130.118 130.118 129.137 0.981 RESID 46 (A): HA 4.933 4.933 4.995 -0.062 RESID 46 (A): C 178.148 178.148 176.232 1.916 RESID 46 (A): CA 52.206 52.206 51.182 1.024 RESID 46 (A): CB 18.983 18.983 19.670 -0.687 RESID 46 (A): H 8.894 8.894 8.672 0.222 RESID 47 (V): N 114.581 114.581 118.523 -3.942 RESID 47 (V): HA 5.408 5.408 4.751 0.657 RESID 47 (V): C 175.654 175.654 174.513 1.141 RESID 47 (V): CA 58.872 58.872 59.920 -1.048 RESID 47 (V): CB 37.129 37.129 35.949 1.180 RESID 47 (V): H 8.591 8.591 9.136 -0.545 RESID 48 (T): N 113.346 113.346 115.787 -2.441 RESID 48 (T): HA 5.398 5.398 5.070 0.328 RESID 48 (T): C 177.527 177.527 174.568 2.959 RESID 48 (T): CA 60.253 60.253 60.110 0.143 RESID 48 (T): CB 71.323 71.323 68.728 2.595 RESID 48 (T): H 8.943 8.943 8.440 0.503 RESID 49 (F): N 116.531 116.531 123.224 -6.693 RESID 49 (F): HA 5.003 5.003 5.702 -0.699 RESID 49 (F): C 171.900 171.900 173.655 -1.755 RESID 49 (F): CA 56.589 56.589 54.627 1.962 RESID 49 (F): CB 39.741 39.741 41.858 -2.117 RESID 49 (F): H 8.214 8.214 7.896 0.318 RESID 50 (D): N 118.134 118.134 118.879 -0.745 RESID 50 (D): HA 5.167 5.167 5.116 0.051 RESID 50 (D): C 175.559 175.559 175.017 0.542 RESID 50 (D): CA 53.971 53.971 52.309 1.662 RESID 50 (D): CB 43.986 43.986 44.846 -0.860 RESID 50 (D): H 8.862 8.862 8.350 0.512 RESID 51 (V): N 120.815 120.815 122.810 -1.995 RESID 51 (V): HA 4.770 4.770 4.388 0.382 RESID 51 (V): C 175.378 175.378 174.651 0.727 RESID 51 (V): CA 62.046 62.046 61.154 0.892 RESID 51 (V): CB 33.854 33.854 32.926 0.928 RESID 51 (V): H 8.700 8.700 8.515 0.185 RESID 52 (E): N 127.575 127.575 130.161 -2.586 RESID 52 (E): HA 4.780 4.780 4.687 0.093 RESID 52 (E): C 175.436 175.436 175.401 0.035 RESID 52 (E): CA 54.133 54.133 54.330 -0.197 RESID 52 (E): CB 32.295 32.295 30.939 1.356 RESID 52 (E): H 9.062 9.062 8.886 0.176 RESID 53 (E): N 124.119 124.119 125.534 -1.415 RESID 53 (E): HA 4.260 4.260 4.741 -0.481 RESID 53 (E): C 176.436 176.436 175.859 0.577 RESID 53 (E): CA 56.417 56.417 56.159 0.258 RESID 53 (E): CB 29.392 29.392 29.562 -0.170 RESID 53 (E): H 8.808 8.808 8.951 -0.143 RESID 54 (G): N 113.794 113.794 114.273 -0.479 RESID 54 (G): C 175.559 175.559 174.954 0.605 RESID 54 (G): CA 44.527 44.527 45.322 -0.795 RESID 54 (G): H 7.822 7.822 8.827 -1.005 RESID 55 (Q): N 121.059 121.059 120.430 0.629 RESID 55 (Q): HA 4.757 4.757 4.344 0.413 RESID 55 (Q): C 177.419 177.419 176.045 1.374 RESID 55 (Q): CA 58.624 58.624 57.613 1.011 RESID 55 (Q): CB 29.233 29.233 29.226 0.007 RESID 55 (Q): H 8.685 8.685 8.476 0.209 RESID 56 (R): N 116.444 116.444 114.774 1.670 RESID 56 (R): HA 4.426 4.426 4.541 -0.115 RESID 56 (R): C 175.110 175.110 175.804 -0.694 RESID 56 (R): CA 54.836 54.836 55.821 -0.985 RESID 56 (R): CB 30.092 30.092 29.444 0.648 RESID 56 (R): H 8.491 8.491 7.823 0.668 RESID 57 (G): N 107.667 107.667 110.364 -2.697 RESID 57 (G): CA 44.201 44.201 44.746 -0.545 RESID 57 (G): H 7.316 7.316 7.704 -0.388 RESID 58 (P): HA 4.810 4.810 4.423 0.387 RESID 58 (P): C 176.345 176.345 175.549 0.796 RESID 58 (P): CA 63.118 63.118 63.421 -0.303 RESID 58 (P): CB 32.517 32.517 30.909 1.608 RESID 59 (Q): N 121.136 121.136 124.711 -3.575 RESID 59 (Q): HA 5.160 5.160 5.096 0.063 RESID 59 (Q): C 173.910 173.910 174.863 -0.953 RESID 59 (Q): CA 54.284 54.284 53.827 0.457 RESID 59 (Q): CB 32.688 32.688 32.226 0.462 RESID 59 (Q): H 9.086 9.086 8.683 0.403 RESID 60 (A): N 123.241 123.241 127.937 -4.696 RESID 60 (A): HA 4.878 4.878 4.926 -0.048 RESID 60 (A): C 176.210 176.210 175.419 0.791 RESID 60 (A): CA 51.216 51.216 51.189 0.027 RESID 60 (A): CB 20.271 20.271 19.538 0.733 RESID 60 (A): H 8.796 8.796 8.574 0.222 RESID 61 (A): N 123.741 123.741 125.891 -2.150 RESID 61 (A): HA 4.670 4.670 4.658 0.012 RESID 61 (A): C 175.840 175.840 175.648 0.192 RESID 61 (A): CA 50.868 50.868 50.473 0.395 RESID 61 (A): CB 23.063 23.063 22.492 0.571 RESID 61 (A): H 9.165 9.165 8.314 0.851 RESID 62 (N): N 118.727 118.727 117.329 1.398 RESID 62 (N): HA 4.250 4.250 4.368 -0.118 RESID 62 (N): C 178.093 178.093 173.773 4.320 RESID 62 (N): CA 53.967 53.967 54.068 -0.101 RESID 62 (N): CB 37.229 37.229 36.672 0.557 RESID 62 (N): H 9.288 9.288 8.537 0.751 RESID 63 (V): N 116.869 116.869 119.478 -2.609 RESID 63 (V): HA 4.383 4.383 4.230 0.153 RESID 63 (V): C 175.378 175.378 174.975 0.403 RESID 63 (V): CA 63.116 63.116 61.743 1.373 RESID 63 (V): CB 31.509 31.509 31.820 -0.311 RESID 63 (V): H 8.129 8.129 8.362 -0.233 RESID 64 (Q): N 127.534 127.534 129.034 -1.500 RESID 64 (Q): HA 4.777 4.777 4.472 0.305 RESID 64 (Q): CA 54.133 54.133 54.262 -0.129 RESID 64 (Q): CB 32.174 32.174 31.252 0.922 RESID 64 (Q): H 9.104 9.104 8.864 0.240 RESID 65 (K): N 122.593 122.593 124.943 -2.350 RESID 65 (K): HA 4.295 4.295 4.209 0.086 RESID 65 (K): C 175.520 175.520 176.101 -0.581 RESID 65 (K): CA 57.760 57.760 56.371 1.389 RESID 65 (K): CB 32.714 32.714 32.350 0.364 RESID 65 (K): H 8.637 8.637 8.580 0.057 N HA C CA CB H RESID 3 (Q): -5.825 0.697 0.514 -0.949 2.456 -0.256 RESID 4 (G): -5.836 ----- -0.257 0.973 ----- -0.356 RESID 5 (T): -2.880 0.148 -0.656 -1.445 1.164 0.170 RESID 6 (V): -1.679 -0.296 -0.702 1.723 1.301 -0.044 RESID 7 (K): 7.062 0.206 -0.620 -1.052 1.817 0.735 RESID 8 (W): -6.953 -0.325 -1.206 -0.835 -1.766 -0.366 RESID 9 (F): -3.816 -0.847 -1.549 2.299 1.367 0.345 RESID 10 (N): 0.646 0.421 -0.358 -0.502 1.419 -0.116 RESID 11 (A): 2.691 0.983 -2.418 -0.923 -0.001 1.678 RESID 12 (E): -0.418 0.045 -2.421 0.157 -0.002 -0.272 RESID 13 (K): -3.190 0.109 -0.205 0.965 1.512 0.116 RESID 14 (G): -1.321 ----- -0.750 1.842 ----- 0.242 RESID 15 (F): -3.570 -0.850 -1.528 -1.529 1.606 -0.681 RESID 16 (G): -0.548 ----- 2.212 -0.299 ----- -0.182 RESID 17 (F): -3.098 -0.617 -0.385 0.041 2.043 -1.405 RESID 18 (I): -0.076 -0.559 -0.601 0.178 0.926 0.135 RESID 19 (E): -0.316 0.534 0.478 -1.113 1.363 0.493 RESID 20 (R): -1.381 -0.718 -1.137 0.577 0.638 0.850 RESID 21 (E): -4.555 0.072 0.544 -0.218 0.821 0.084 RESID 22 (N): -2.271 0.108 -1.235 -0.080 0.113 0.401 RESID 23 (G): -0.549 ----- -0.656 -0.174 ----- -0.375 RESID 24 (D): -2.744 -0.089 -0.068 1.604 1.123 0.094 RESID 25 (D): -0.577 0.194 0.168 1.105 1.076 0.857 RESID 26 (V): 0.970 0.197 -0.406 -0.824 1.501 0.579 RESID 27 (F): 2.292 -1.551 -1.818 3.024 -0.172 -0.115 RESID 28 (V): -3.204 0.093 -3.283 -2.004 0.352 -1.113 RESID 29 (H): 2.925 -0.597 0.907 2.287 1.166 0.841 RESID 30 (F): 1.055 -0.551 ----- -0.600 -2.424 -0.917 RESID 31 (S): 5.030 -0.173 0.666 0.512 -0.608 -0.251 RESID 32 (A): 1.254 -0.044 0.884 -0.184 1.053 0.326 RESID 33 (I): 2.151 -0.020 0.061 0.988 -0.464 0.125 RESID 34 (Q): 5.110 -0.045 -0.294 0.081 1.653 -0.099 RESID 35 (G): -3.262 ----- -0.385 0.037 ----- -0.280 RESID 36 (D): -4.989 0.078 0.268 0.986 0.605 0.564 RESID 37 (G): -4.241 ----- 2.213 -0.305 ----- 0.013 RESID 38 (F): -0.537 0.121 0.456 2.845 0.423 -0.019 RESID 39 (K): -0.366 -0.269 -6.345 0.010 0.562 0.446 RESID 40 (S): -4.685 -0.925 ----- -0.061 0.058 -1.054 RESID 41 (L): -4.907 0.069 -2.076 -1.554 4.863 -2.663 RESID 42 (D): -5.165 0.191 -0.461 -0.566 -0.329 -0.095 RESID 43 (E): -3.154 -0.399 0.120 1.567 1.070 0.045 RESID 44 (G): 0.218 ----- 0.358 0.386 ----- -0.080 RESID 45 (Q): 0.631 -0.291 1.065 1.668 -0.772 -0.044 RESID 46 (A): 0.981 -0.062 1.916 1.024 -0.687 0.222 RESID 47 (V): -3.942 0.657 1.141 -1.048 1.180 -0.545 RESID 48 (T): -2.441 0.328 2.959 0.143 2.595 0.503 RESID 49 (F): -6.693 -0.699 -1.755 1.962 -2.117 0.318 RESID 50 (D): -0.745 0.051 0.542 1.662 -0.860 0.512 RESID 51 (V): -1.995 0.382 0.727 0.892 0.928 0.185 RESID 52 (E): -2.586 0.093 0.035 -0.197 1.356 0.176 RESID 53 (E): -1.415 -0.481 0.577 0.258 -0.170 -0.143 RESID 54 (G): -0.479 ----- 0.605 -0.795 ----- -1.005 RESID 55 (Q): 0.629 0.413 1.374 1.011 0.007 0.209 RESID 56 (R): 1.670 -0.115 -0.694 -0.985 0.648 0.668 RESID 57 (G): -2.697 ----- ----- -0.545 ----- -0.388 RESID 58 (P): ----- 0.387 0.796 -0.303 1.608 ----- RESID 59 (Q): -3.575 0.063 -0.953 0.457 0.462 0.403 RESID 60 (A): -4.696 -0.048 0.791 0.027 0.733 0.222 RESID 61 (A): -2.150 0.012 0.192 0.395 0.571 0.851 RESID 62 (N): 1.398 -0.118 4.320 -0.101 0.557 0.751 RESID 63 (V): -2.609 0.153 0.403 1.373 -0.311 -0.233 RESID 64 (Q): -1.500 0.305 ----- -0.129 0.922 0.240 RESID 65 (K): -2.350 0.086 -0.581 1.389 0.364 0.057 DATA CS_STAT_INFO N RMS: 3.209 ppm Count: 62 Average Difference: 1.440 +/- 2.891 ppm DATA CS_STAT_INFO HA RMS: 0.503 ppm Count: 73 Average Difference: 0.011 +/- 0.507 ppm DATA CS_STAT_INFO C RMS: 1.528 ppm Count: 60 Average Difference: 0.157 +/- 1.533 ppm DATA CS_STAT_INFO CA RMS: 1.143 ppm Count: 63 Average Difference: -0.272 +/- 1.119 ppm DATA CS_STAT_INFO CB RMS: 1.422 ppm Count: 55 Average Difference: -0.574 +/- 1.313 ppm DATA CS_STAT_INFO HN RMS: 0.634 ppm Count: 62 Average Difference: -0.022 +/- 0.639 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.926 4.926 4.715 0.211 RESID 2 (E): C 173.979 173.979 173.924 0.055 RESID 2 (E): CB 26.849 26.849 33.158 -6.309 RESID 3 (Q): N 116.901 116.901 118.948 -2.047 RESID 3 (Q): HA 5.150 5.150 5.127 0.023 RESID 3 (Q): C 175.962 175.962 175.678 0.284 RESID 3 (Q): CA 54.124 54.124 54.401 -0.277 RESID 3 (Q): CB 31.938 31.938 29.977 1.961 RESID 3 (Q): H 8.202 8.202 8.362 -0.160 RESID 4 (G): N 108.174 108.174 111.291 -3.117 RESID 4 (G): C 172.109 172.109 172.620 -0.511 RESID 4 (G): CA 45.614 45.614 44.319 1.294 RESID 4 (G): H 8.629 8.629 9.016 -0.387 RESID 5 (T): N 114.528 114.528 118.336 -3.808 RESID 5 (T): HA 5.210 5.210 4.973 0.237 RESID 5 (T): C 173.994 173.994 174.683 -0.689 RESID 5 (T): CA 60.077 60.077 61.900 -1.823 RESID 5 (T): CB 71.635 71.635 69.861 1.774 RESID 5 (T): H 8.417 8.417 8.131 0.286 RESID 6 (V): N 125.816 125.816 128.302 -2.486 RESID 6 (V): HA 3.521 3.521 3.795 -0.274 RESID 6 (V): C 175.620 175.620 175.977 -0.357 RESID 6 (V): CA 65.068 65.068 63.932 1.136 RESID 6 (V): CB 31.632 31.632 30.513 1.119 RESID 6 (V): H 8.908 8.908 9.102 -0.194 RESID 7 (K): N 135.919 135.919 128.090 7.829 RESID 7 (K): HA 4.214 4.214 4.230 -0.016 RESID 7 (K): C 175.913 175.913 176.669 -0.756 RESID 7 (K): CA 58.754 58.754 58.054 0.700 RESID 7 (K): CB 35.092 35.092 33.711 1.381 RESID 7 (K): H 9.260 9.260 8.841 0.419 RESID 8 (W): N 110.597 110.597 119.825 -9.228 RESID 8 (W): HA 4.567 4.567 4.873 -0.306 RESID 8 (W): C 173.327 173.327 175.153 -1.826 RESID 8 (W): CA 55.871 55.871 56.425 -0.554 RESID 8 (W): CB 30.675 30.675 31.957 -1.282 RESID 8 (W): H 7.372 7.372 8.475 -1.103 RESID 9 (F): N 120.373 120.373 124.808 -4.435 RESID 9 (F): HA 4.180 4.180 4.857 -0.677 RESID 9 (F): C 172.561 172.561 174.284 -1.723 RESID 9 (F): CA 59.110 59.110 56.828 2.283 RESID 9 (F): CB 42.287 42.287 40.191 2.096 RESID 9 (F): H 9.265 9.265 8.945 0.320 RESID 10 (N): N 127.710 127.710 126.265 1.445 RESID 10 (N): HA 4.933 4.933 4.760 0.173 RESID 10 (N): C 174.373 174.373 175.012 -0.639 RESID 10 (N): CA 51.898 51.898 52.712 -0.814 RESID 10 (N): CB 38.909 38.909 36.911 1.998 RESID 10 (N): H 8.223 8.223 8.304 -0.081 RESID 11 (A): N 129.186 129.186 124.812 4.374 RESID 11 (A): HA 4.303 4.303 3.808 0.494 RESID 11 (A): C 176.087 176.087 178.251 -2.164 RESID 11 (A): CA 53.809 53.809 55.045 -1.236 RESID 11 (A): CB 18.701 18.701 18.663 0.038 RESID 11 (A): H 9.119 9.119 7.466 1.653 RESID 12 (E): N 116.366 116.366 115.951 0.415 RESID 12 (E): HA 4.023 4.023 4.080 -0.057 RESID 12 (E): C 175.119 175.119 177.280 -2.161 RESID 12 (E): CA 58.448 58.448 57.731 0.717 RESID 12 (E): CB 29.156 29.156 29.358 -0.202 RESID 12 (E): H 8.082 8.082 8.416 -0.334 RESID 13 (K): N 113.821 113.821 117.678 -3.857 RESID 13 (K): HA 4.312 4.312 4.344 -0.032 RESID 13 (K): C 177.130 177.130 177.337 -0.207 RESID 13 (K): CA 56.812 56.812 55.673 1.139 RESID 13 (K): CB 34.614 34.614 33.086 1.528 RESID 13 (K): H 7.273 7.273 7.256 0.017 RESID 14 (G): N 105.929 105.929 108.390 -2.461 RESID 14 (G): C 172.485 172.485 173.614 -1.129 RESID 14 (G): CA 46.754 46.754 45.255 1.499 RESID 14 (G): H 8.370 8.370 8.400 -0.030 RESID 15 (F): N 112.060 112.060 114.857 -2.797 RESID 15 (F): HA 4.814 4.814 5.254 -0.440 RESID 15 (F): C 171.414 171.414 172.814 -1.400 RESID 15 (F): CA 53.720 53.720 56.186 -2.466 RESID 15 (F): CB 42.723 42.723 40.227 2.496 RESID 15 (F): H 6.572 6.572 7.577 -1.005 RESID 16 (G): N 105.419 105.419 105.106 0.313 RESID 16 (G): C 173.812 173.812 171.342 2.470 RESID 16 (G): CA 44.912 44.912 44.445 0.467 RESID 16 (G): H 7.851 7.851 7.942 -0.091 RESID 17 (F): N 115.154 115.154 118.199 -3.045 RESID 17 (F): HA 5.008 5.008 5.633 -0.625 RESID 17 (F): C 174.568 174.568 174.873 -0.305 RESID 17 (F): CA 56.724 56.724 56.670 0.054 RESID 17 (F): CB 45.189 45.189 43.567 1.622 RESID 17 (F): H 7.800 7.800 9.072 -1.272 RESID 18 (I): N 122.756 122.756 123.587 -0.831 RESID 18 (I): HA 4.061 4.061 4.776 -0.715 RESID 18 (I): C 174.459 174.459 175.336 -0.877 RESID 18 (I): CA 60.156 60.156 60.248 -0.092 RESID 18 (I): CB 41.379 41.379 40.477 0.902 RESID 18 (I): H 9.337 9.337 9.062 0.275 RESID 19 (E): N 126.777 126.777 127.718 -0.941 RESID 19 (E): HA 4.915 4.915 4.867 0.048 RESID 19 (E): C 175.169 175.169 175.412 -0.243 RESID 19 (E): CA 54.980 54.980 55.258 -0.278 RESID 19 (E): CB 32.204 32.204 31.593 0.611 RESID 19 (E): H 9.294 9.294 8.712 0.582 RESID 20 (R): N 123.573 123.573 124.938 -1.365 RESID 20 (R): HA 4.020 4.020 4.713 -0.693 RESID 20 (R): C 176.345 176.345 176.165 0.180 RESID 20 (R): CA 55.406 55.406 55.361 0.045 RESID 20 (R): CB 33.630 33.630 32.882 0.748 RESID 20 (R): H 9.290 9.290 8.129 1.161 RESID 21 (E): N 121.542 121.542 126.412 -4.870 RESID 21 (E): HA 4.100 4.100 3.862 0.238 RESID 21 (E): C 177.265 177.265 177.074 0.191 RESID 21 (E): CA 58.795 58.795 59.042 -0.248 RESID 21 (E): CB 29.908 29.908 27.718 2.189 RESID 21 (E): H 9.066 9.066 9.224 -0.158 RESID 22 (N): N 115.336 115.336 118.991 -3.655 RESID 22 (N): HA 4.748 4.748 4.601 0.147 RESID 22 (N): C 174.806 174.806 175.938 -1.132 RESID 22 (N): CA 53.129 53.129 53.531 -0.402 RESID 22 (N): CB 39.020 39.020 38.857 0.163 RESID 22 (N): H 8.257 8.257 8.542 -0.285 RESID 23 (G): N 107.564 107.564 105.718 1.846 RESID 23 (G): C 172.948 172.948 173.886 -0.938 RESID 23 (G): CA 44.696 44.696 44.790 -0.094 RESID 23 (G): H 7.866 7.866 7.662 0.204 RESID 24 (D): N 120.038 120.038 122.284 -2.246 RESID 24 (D): HA 4.628 4.628 4.594 0.034 RESID 24 (D): C 175.559 175.559 175.793 -0.234 RESID 24 (D): CA 54.453 54.453 54.478 -0.026 RESID 24 (D): CB 41.544 41.544 40.733 0.811 RESID 24 (D): H 8.370 8.370 7.873 0.497 RESID 25 (D): N 120.666 120.666 127.550 -6.884 RESID 25 (D): HA 4.921 4.921 4.819 0.102 RESID 25 (D): C 176.258 176.258 175.969 0.289 RESID 25 (D): CA 54.973 54.973 54.744 0.229 RESID 25 (D): CB 42.488 42.488 40.419 2.069 RESID 25 (D): H 8.698 8.698 8.153 0.545 RESID 26 (V): N 120.541 120.541 123.210 -2.669 RESID 26 (V): HA 4.346 4.346 3.995 0.351 RESID 26 (V): C 174.724 174.724 175.769 -1.045 RESID 26 (V): CA 60.847 60.847 62.582 -1.735 RESID 26 (V): CB 34.500 34.500 31.878 2.623 RESID 26 (V): H 9.365 9.365 8.787 0.579 RESID 27 (F): N 130.752 130.752 129.944 0.808 RESID 27 (F): HA 3.530 3.530 4.672 -1.142 RESID 27 (F): C 172.517 172.517 173.782 -1.265 RESID 27 (F): CA 58.978 58.978 56.985 1.993 RESID 27 (F): CB 39.934 39.934 40.464 -0.530 RESID 27 (F): H 8.335 8.335 8.554 -0.219 RESID 28 (V): N 124.530 124.530 126.232 -1.702 RESID 28 (V): HA 4.393 4.393 4.128 0.265 RESID 28 (V): C 170.556 170.556 172.871 -2.315 RESID 28 (V): CA 57.706 57.706 59.293 -1.587 RESID 28 (V): CB 34.597 34.597 36.110 -1.513 RESID 28 (V): H 7.411 7.411 7.839 -0.428 RESID 29 (H): N 127.448 127.448 124.412 3.036 RESID 29 (H): HA 4.559 4.559 4.739 -0.180 RESID 29 (H): C 177.582 177.582 175.936 1.646 RESID 29 (H): CA 55.739 55.739 53.991 1.748 RESID 29 (H): CB 33.542 33.542 32.649 0.893 RESID 29 (H): H 8.561 8.561 8.543 0.018 RESID 30 (F): N 122.691 122.691 120.743 1.948 RESID 30 (F): HA 3.862 3.862 4.281 -0.419 RESID 30 (F): CA 59.990 59.990 61.045 -1.055 RESID 30 (F): CB 36.480 36.480 39.076 -2.596 RESID 30 (F): H 7.970 7.970 9.140 -1.170 RESID 31 (S): N 118.356 118.356 113.278 5.078 RESID 31 (S): HA 3.858 3.858 4.282 -0.424 RESID 31 (S): C 175.382 175.382 175.477 -0.095 RESID 31 (S): CA 59.761 59.761 60.115 -0.354 RESID 31 (S): CB 62.630 62.630 63.272 -0.642 RESID 31 (S): H 7.623 7.623 8.374 -0.751 RESID 32 (A): N 124.536 124.536 122.391 2.145 RESID 32 (A): HA 4.405 4.405 4.541 -0.136 RESID 32 (A): C 177.706 177.706 177.022 0.684 RESID 32 (A): CA 52.384 52.384 52.171 0.213 RESID 32 (A): CB 21.173 21.173 20.177 0.997 RESID 32 (A): H 7.902 7.902 7.548 0.354 RESID 33 (I): N 121.051 121.051 119.502 1.549 RESID 33 (I): HA 3.841 3.841 3.925 -0.084 RESID 33 (I): C 175.517 175.517 175.241 0.276 RESID 33 (I): CA 62.252 62.252 61.106 1.146 RESID 33 (I): CB 37.984 37.984 38.622 -0.638 RESID 33 (I): H 7.595 7.595 7.430 0.165 RESID 34 (Q): N 126.803 126.803 123.529 3.274 RESID 34 (Q): HA 4.255 4.255 4.333 -0.078 RESID 34 (Q): C 176.167 176.167 175.949 0.218 RESID 34 (Q): CA 55.872 55.872 56.046 -0.174 RESID 34 (Q): CB 29.510 29.510 27.766 1.744 RESID 34 (Q): H 8.714 8.714 8.492 0.222 RESID 35 (G): N 110.928 110.928 114.305 -3.377 RESID 35 (G): C 172.763 172.763 173.102 -0.339 RESID 35 (G): CA 44.838 44.838 44.467 0.371 RESID 35 (G): H 8.411 8.411 8.501 -0.090 RESID 36 (D): N 119.994 119.994 126.038 -6.044 RESID 36 (D): HA 4.799 4.799 4.506 0.293 RESID 36 (D): C 176.584 176.584 176.727 -0.143 RESID 36 (D): CA 53.957 53.957 55.006 -1.049 RESID 36 (D): CB 42.297 42.297 39.993 2.304 RESID 36 (D): H 8.319 8.319 7.728 0.591 RESID 37 (G): N 108.688 108.688 111.736 -3.048 RESID 37 (G): C 176.528 176.528 174.070 2.458 RESID 37 (G): CA 44.676 44.676 45.746 -1.070 RESID 37 (G): H 8.390 8.390 8.086 0.304 RESID 38 (F): N 122.793 122.793 124.858 -2.065 RESID 38 (F): HA 4.767 4.767 4.748 0.019 RESID 38 (F): C 175.402 175.402 175.154 0.248 RESID 38 (F): CA 59.992 59.992 57.642 2.350 RESID 38 (F): CB 39.043 39.043 38.806 0.237 RESID 38 (F): H 8.423 8.423 8.126 0.297 RESID 39 (K): N 123.349 123.349 126.035 -2.686 RESID 39 (K): HA 4.333 4.333 4.770 -0.437 RESID 39 (K): C 169.990 169.990 175.428 -5.438 RESID 39 (K): CA 55.478 55.478 54.788 0.690 RESID 39 (K): CB 32.335 32.335 35.233 -2.898 RESID 39 (K): H 8.592 8.592 8.513 0.079 RESID 40 (S): N 113.941 113.941 117.501 -3.560 RESID 40 (S): HA 3.673 3.673 4.816 -1.143 RESID 40 (S): CA 57.015 57.015 57.717 -0.702 RESID 40 (S): CB 64.589 64.589 65.156 -0.567 RESID 40 (S): H 7.444 7.444 8.506 -1.062 RESID 41 (L): N 117.107 117.107 124.744 -7.637 RESID 41 (L): HA 4.394 4.394 4.194 0.200 RESID 41 (L): C 173.917 173.917 176.055 -2.138 RESID 41 (L): CA 52.414 52.414 53.667 -1.253 RESID 41 (L): CB 46.815 46.815 42.429 4.386 RESID 41 (L): H 5.598 5.598 7.371 -1.773 RESID 42 (D): N 118.896 118.896 121.099 -2.203 RESID 42 (D): HA 4.894 4.894 4.514 0.380 RESID 42 (D): C 175.559 175.559 175.525 0.034 RESID 42 (D): CA 52.777 52.777 52.789 -0.012 RESID 42 (D): CB 42.970 42.970 42.749 0.221 RESID 42 (D): H 8.156 8.156 8.279 -0.123 RESID 43 (E): N 121.023 121.023 123.755 -2.732 RESID 43 (E): HA 3.518 3.518 4.089 -0.571 RESID 43 (E): C 177.211 177.211 176.546 0.665 RESID 43 (E): CA 58.444 58.444 57.697 0.747 RESID 43 (E): CB 29.531 29.531 28.657 0.874 RESID 43 (E): H 8.689 8.689 8.753 -0.064 RESID 44 (G): N 113.916 113.916 113.707 0.209 RESID 44 (G): C 173.870 173.870 173.895 -0.025 RESID 44 (G): CA 45.194 45.194 44.629 0.565 RESID 44 (G): H 8.971 8.971 8.907 0.064 RESID 45 (Q): N 120.533 120.533 120.647 -0.114 RESID 45 (Q): HA 4.177 4.177 4.418 -0.241 RESID 45 (Q): C 175.454 175.454 174.638 0.816 RESID 45 (Q): CA 56.105 56.105 54.524 1.581 RESID 45 (Q): CB 30.398 30.398 30.281 0.117 RESID 45 (Q): H 7.634 7.634 7.886 -0.252 RESID 46 (A): N 130.118 130.118 129.105 1.013 RESID 46 (A): HA 4.933 4.933 5.278 -0.345 RESID 46 (A): C 178.148 178.148 176.507 1.641 RESID 46 (A): CA 52.206 52.206 50.755 1.451 RESID 46 (A): CB 18.983 18.983 19.841 -0.858 RESID 46 (A): H 8.894 8.894 8.594 0.300 RESID 47 (V): N 114.581 114.581 117.437 -2.856 RESID 47 (V): HA 5.408 5.408 5.133 0.275 RESID 47 (V): C 175.654 175.654 174.487 1.167 RESID 47 (V): CA 58.872 58.872 58.893 -0.021 RESID 47 (V): CB 37.129 37.129 35.463 1.666 RESID 47 (V): H 8.591 8.591 9.215 -0.624 RESID 48 (T): N 113.346 113.346 113.843 -0.497 RESID 48 (T): HA 5.398 5.398 5.231 0.167 RESID 48 (T): C 177.527 177.527 174.235 3.292 RESID 48 (T): CA 60.253 60.253 60.318 -0.065 RESID 48 (T): CB 71.323 71.323 69.672 1.651 RESID 48 (T): H 8.943 8.943 8.784 0.159 RESID 49 (F): N 116.531 116.531 121.658 -5.127 RESID 49 (F): HA 5.003 5.003 5.765 -0.762 RESID 49 (F): C 171.900 171.900 173.062 -1.162 RESID 49 (F): CA 56.589 56.589 54.979 1.610 RESID 49 (F): CB 39.741 39.741 42.611 -2.870 RESID 49 (F): H 8.214 8.214 8.585 -0.371 RESID 50 (D): N 118.134 118.134 120.690 -2.556 RESID 50 (D): HA 5.167 5.167 5.124 0.043 RESID 50 (D): C 175.559 175.559 175.777 -0.218 RESID 50 (D): CA 53.971 53.971 52.405 1.566 RESID 50 (D): CB 43.986 43.986 42.990 0.996 RESID 50 (D): H 8.862 8.862 8.429 0.433 RESID 51 (V): N 120.815 120.815 126.116 -5.301 RESID 51 (V): HA 4.770 4.770 4.076 0.694 RESID 51 (V): C 175.378 175.378 175.090 0.288 RESID 51 (V): CA 62.046 62.046 63.286 -1.240 RESID 51 (V): CB 33.854 33.854 32.193 1.661 RESID 51 (V): H 8.700 8.700 8.173 0.527 RESID 52 (E): N 127.575 127.575 130.084 -2.509 RESID 52 (E): HA 4.780 4.780 4.507 0.273 RESID 52 (E): C 175.436 175.436 175.332 0.104 RESID 52 (E): CA 54.133 54.133 54.841 -0.708 RESID 52 (E): CB 32.295 32.295 31.189 1.106 RESID 52 (E): H 9.062 9.062 9.138 -0.076 RESID 53 (E): N 124.119 124.119 128.092 -3.973 RESID 53 (E): HA 4.260 4.260 4.470 -0.210 RESID 53 (E): C 176.436 176.436 175.966 0.470 RESID 53 (E): CA 56.417 56.417 55.584 0.833 RESID 53 (E): CB 29.392 29.392 29.894 -0.502 RESID 53 (E): H 8.808 8.808 8.791 0.017 RESID 54 (G): N 113.794 113.794 111.846 1.948 RESID 54 (G): C 175.559 175.559 174.306 1.253 RESID 54 (G): CA 44.527 44.527 44.519 0.008 RESID 54 (G): H 7.822 7.822 7.951 -0.129 RESID 55 (Q): N 121.059 121.059 119.363 1.696 RESID 55 (Q): HA 4.757 4.757 4.270 0.487 RESID 55 (Q): C 177.419 177.419 177.168 0.251 RESID 55 (Q): CA 58.624 58.624 57.820 0.804 RESID 55 (Q): CB 29.233 29.233 29.166 0.066 RESID 55 (Q): H 8.685 8.685 8.656 0.029 RESID 56 (R): N 116.444 116.444 121.125 -4.681 RESID 56 (R): HA 4.426 4.426 4.417 0.009 RESID 56 (R): C 175.110 175.110 176.303 -1.193 RESID 56 (R): CA 54.836 54.836 55.414 -0.578 RESID 56 (R): CB 30.092 30.092 29.365 0.727 RESID 56 (R): H 8.491 8.491 8.242 0.249 RESID 57 (G): N 107.667 107.667 112.956 -5.289 RESID 57 (G): CA 44.201 44.201 44.320 -0.119 RESID 57 (G): H 7.316 7.316 7.986 -0.670 RESID 58 (P): HA 4.810 4.810 4.975 -0.165 RESID 58 (P): C 176.345 176.345 175.467 0.878 RESID 58 (P): CA 63.118 63.118 62.253 0.865 RESID 58 (P): CB 32.517 32.517 32.286 0.231 RESID 59 (Q): N 121.136 121.136 122.659 -1.523 RESID 59 (Q): HA 5.160 5.160 5.486 -0.326 RESID 59 (Q): C 173.910 173.910 175.074 -1.164 RESID 59 (Q): CA 54.284 54.284 52.954 1.330 RESID 59 (Q): CB 32.688 32.688 31.038 1.649 RESID 59 (Q): H 9.086 9.086 9.001 0.085 RESID 60 (A): N 123.241 123.241 127.596 -4.355 RESID 60 (A): HA 4.878 4.878 4.631 0.247 RESID 60 (A): C 176.210 176.210 175.654 0.556 RESID 60 (A): CA 51.216 51.216 51.470 -0.254 RESID 60 (A): CB 20.271 20.271 19.206 1.065 RESID 60 (A): H 8.796 8.796 8.632 0.164 RESID 61 (A): N 123.741 123.741 126.723 -2.982 RESID 61 (A): HA 4.670 4.670 4.628 0.042 RESID 61 (A): C 175.840 175.840 176.300 -0.460 RESID 61 (A): CA 50.868 50.868 50.458 0.410 RESID 61 (A): CB 23.063 23.063 21.863 1.200 RESID 61 (A): H 9.165 9.165 8.976 0.189 RESID 62 (N): N 118.727 118.727 119.010 -0.283 RESID 62 (N): HA 4.250 4.250 4.440 -0.190 RESID 62 (N): C 178.093 178.093 173.682 4.411 RESID 62 (N): CA 53.967 53.967 54.115 -0.149 RESID 62 (N): CB 37.229 37.229 37.555 -0.326 RESID 62 (N): H 9.288 9.288 8.904 0.384 RESID 63 (V): N 116.869 116.869 122.877 -6.008 RESID 63 (V): HA 4.383 4.383 4.382 0.001 RESID 63 (V): C 175.378 175.378 174.625 0.753 RESID 63 (V): CA 63.116 63.116 61.954 1.162 RESID 63 (V): CB 31.509 31.509 32.034 -0.525 RESID 63 (V): H 8.129 8.129 8.045 0.084 RESID 64 (Q): N 127.534 127.534 127.338 0.196 RESID 64 (Q): HA 4.777 4.777 4.633 0.144 RESID 64 (Q): CA 54.133 54.133 53.536 0.597 RESID 64 (Q): CB 32.174 32.174 32.589 -0.415 RESID 64 (Q): H 9.104 9.104 8.910 0.194 RESID 65 (K): N 122.593 122.593 121.162 1.431 RESID 65 (K): HA 4.295 4.295 4.367 -0.072 RESID 65 (K): C 175.520 175.520 175.763 -0.243 RESID 65 (K): CA 57.760 57.760 55.359 2.401 RESID 65 (K): CB 32.714 32.714 34.372 -1.658 RESID 65 (K): H 8.637 8.637 8.425 0.212 N HA C CA CB H RESID 3 (Q): -2.047 0.023 0.284 -0.277 1.961 -0.160 RESID 4 (G): -3.117 ----- -0.511 1.294 ----- -0.387 RESID 5 (T): -3.808 0.237 -0.689 -1.823 1.774 0.286 RESID 6 (V): -2.486 -0.274 -0.357 1.136 1.119 -0.194 RESID 7 (K): 7.829 -0.016 -0.756 0.700 1.381 0.419 RESID 8 (W): -9.228 -0.306 -1.826 -0.554 -1.282 -1.103 RESID 9 (F): -4.435 -0.677 -1.723 2.283 2.096 0.320 RESID 10 (N): 1.445 0.173 -0.639 -0.814 1.998 -0.081 RESID 11 (A): 4.374 0.494 -2.164 -1.236 0.038 1.653 RESID 12 (E): 0.415 -0.057 -2.161 0.717 -0.202 -0.334 RESID 13 (K): -3.857 -0.032 -0.207 1.139 1.528 0.017 RESID 14 (G): -2.461 ----- -1.129 1.499 ----- -0.030 RESID 15 (F): -2.797 -0.440 -1.400 -2.466 2.496 -1.005 RESID 16 (G): 0.313 ----- 2.470 0.467 ----- -0.091 RESID 17 (F): -3.045 -0.625 -0.305 0.054 1.622 -1.272 RESID 18 (I): -0.831 -0.715 -0.877 -0.092 0.902 0.275 RESID 19 (E): -0.941 0.048 -0.243 -0.278 0.611 0.582 RESID 20 (R): -1.365 -0.693 0.180 0.045 0.748 1.161 RESID 21 (E): -4.870 0.238 0.191 -0.248 2.189 -0.158 RESID 22 (N): -3.655 0.147 -1.132 -0.402 0.163 -0.285 RESID 23 (G): 1.846 ----- -0.938 -0.094 ----- 0.204 RESID 24 (D): -2.246 0.034 -0.234 -0.026 0.811 0.497 RESID 25 (D): -6.884 0.102 0.289 0.229 2.069 0.545 RESID 26 (V): -2.669 0.351 -1.045 -1.735 2.623 0.579 RESID 27 (F): 0.808 -1.142 -1.265 1.993 -0.530 -0.219 RESID 28 (V): -1.702 0.265 -2.315 -1.587 -1.513 -0.428 RESID 29 (H): 3.036 -0.180 1.646 1.748 0.893 0.018 RESID 30 (F): 1.948 -0.419 ----- -1.055 -2.596 -1.170 RESID 31 (S): 5.078 -0.424 -0.095 -0.354 -0.642 -0.751 RESID 32 (A): 2.145 -0.136 0.684 0.213 0.997 0.354 RESID 33 (I): 1.549 -0.084 0.276 1.146 -0.638 0.165 RESID 34 (Q): 3.274 -0.078 0.218 -0.174 1.744 0.222 RESID 35 (G): -3.377 ----- -0.339 0.371 ----- -0.090 RESID 36 (D): -6.044 0.293 -0.143 -1.049 2.304 0.591 RESID 37 (G): -3.048 ----- 2.458 -1.070 ----- 0.304 RESID 38 (F): -2.065 0.019 0.248 2.350 0.237 0.297 RESID 39 (K): -2.686 -0.437 -5.438 0.690 -2.898 0.079 RESID 40 (S): -3.560 -1.143 ----- -0.702 -0.567 -1.062 RESID 41 (L): -7.637 0.200 -2.138 -1.253 4.386 -1.773 RESID 42 (D): -2.203 0.380 0.034 -0.012 0.221 -0.123 RESID 43 (E): -2.732 -0.571 0.665 0.747 0.874 -0.064 RESID 44 (G): 0.209 ----- -0.025 0.565 ----- 0.064 RESID 45 (Q): -0.114 -0.241 0.816 1.581 0.117 -0.252 RESID 46 (A): 1.013 -0.345 1.641 1.451 -0.858 0.300 RESID 47 (V): -2.856 0.275 1.167 -0.021 1.666 -0.624 RESID 48 (T): -0.497 0.167 3.292 -0.065 1.651 0.159 RESID 49 (F): -5.127 -0.762 -1.162 1.610 -2.870 -0.371 RESID 50 (D): -2.556 0.043 -0.218 1.566 0.996 0.433 RESID 51 (V): -5.301 0.694 0.288 -1.240 1.661 0.527 RESID 52 (E): -2.509 0.273 0.104 -0.708 1.106 -0.076 RESID 53 (E): -3.973 -0.210 0.470 0.833 -0.502 0.017 RESID 54 (G): 1.948 ----- 1.253 0.008 ----- -0.129 RESID 55 (Q): 1.696 0.487 0.251 0.804 0.066 0.029 RESID 56 (R): -4.681 0.009 -1.193 -0.578 0.727 0.249 RESID 57 (G): -5.289 ----- ----- -0.119 ----- -0.670 RESID 58 (P): ----- -0.165 0.878 0.865 0.231 ----- RESID 59 (Q): -1.523 -0.326 -1.164 1.330 1.649 0.085 RESID 60 (A): -4.355 0.247 0.556 -0.254 1.065 0.164 RESID 61 (A): -2.982 0.042 -0.460 0.410 1.200 0.189 RESID 62 (N): -0.283 -0.190 4.411 -0.149 -0.326 0.384 RESID 63 (V): -6.008 0.001 0.753 1.162 -0.525 0.084 RESID 64 (Q): 0.196 0.144 ----- 0.597 -0.415 0.194 RESID 65 (K): 1.431 -0.072 -0.243 2.401 -1.658 0.212 DATA CS_STAT_INFO N RMS: 3.577 ppm Count: 62 Average Difference: 1.666 +/- 3.191 ppm DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 73 Average Difference: 0.058 +/- 0.419 ppm DATA CS_STAT_INFO C RMS: 1.446 ppm Count: 60 Average Difference: 0.149 +/- 1.451 ppm DATA CS_STAT_INFO CA RMS: 1.094 ppm Count: 63 Average Difference: -0.215 +/- 1.081 ppm DATA CS_STAT_INFO CB RMS: 1.746 ppm Count: 55 Average Difference: -0.465 +/- 1.698 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 62 Average Difference: 0.020 +/- 0.562 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.926 4.926 4.317 0.609 RESID 2 (E): C 173.979 173.979 174.938 -0.959 RESID 2 (E): CB 26.849 26.849 29.066 -2.217 RESID 3 (Q): N 116.901 116.901 123.705 -6.804 RESID 3 (Q): HA 5.150 5.150 5.018 0.132 RESID 3 (Q): C 175.962 175.962 175.097 0.865 RESID 3 (Q): CA 54.124 54.124 53.690 0.434 RESID 3 (Q): CB 31.938 31.938 32.193 -0.255 RESID 3 (Q): H 8.202 8.202 8.203 -0.001 RESID 4 (G): N 108.174 108.174 107.433 0.741 RESID 4 (G): C 172.109 172.109 172.362 -0.253 RESID 4 (G): CA 45.614 45.614 45.480 0.134 RESID 4 (G): H 8.629 8.629 9.042 -0.413 RESID 5 (T): N 114.528 114.528 117.590 -3.062 RESID 5 (T): HA 5.210 5.210 5.075 0.135 RESID 5 (T): C 173.994 173.994 174.989 -0.995 RESID 5 (T): CA 60.077 60.077 61.662 -1.585 RESID 5 (T): CB 71.635 71.635 70.453 1.182 RESID 5 (T): H 8.417 8.417 8.221 0.196 RESID 6 (V): N 125.816 125.816 127.312 -1.496 RESID 6 (V): HA 3.521 3.521 3.722 -0.201 RESID 6 (V): C 175.620 175.620 176.111 -0.491 RESID 6 (V): CA 65.068 65.068 64.157 0.911 RESID 6 (V): CB 31.632 31.632 30.945 0.687 RESID 6 (V): H 8.908 8.908 8.813 0.095 RESID 7 (K): N 135.919 135.919 128.899 7.020 RESID 7 (K): HA 4.214 4.214 4.130 0.084 RESID 7 (K): C 175.913 175.913 176.187 -0.274 RESID 7 (K): CA 58.754 58.754 58.364 0.391 RESID 7 (K): CB 35.092 35.092 32.956 2.136 RESID 7 (K): H 9.260 9.260 8.009 1.251 RESID 8 (W): N 110.597 110.597 115.603 -5.006 RESID 8 (W): HA 4.567 4.567 5.123 -0.556 RESID 8 (W): C 173.327 173.327 173.849 -0.522 RESID 8 (W): CA 55.871 55.871 55.455 0.416 RESID 8 (W): CB 30.675 30.675 30.057 0.618 RESID 8 (W): H 7.372 7.372 7.377 -0.005 RESID 9 (F): N 120.373 120.373 119.452 0.921 RESID 9 (F): HA 4.180 4.180 5.048 -0.868 RESID 9 (F): C 172.561 172.561 173.826 -1.265 RESID 9 (F): CA 59.110 59.110 55.714 3.396 RESID 9 (F): CB 42.287 42.287 40.553 1.734 RESID 9 (F): H 9.265 9.265 8.364 0.901 RESID 10 (N): N 127.710 127.710 124.580 3.130 RESID 10 (N): HA 4.933 4.933 4.595 0.338 RESID 10 (N): C 174.373 174.373 175.013 -0.640 RESID 10 (N): CA 51.898 51.898 51.120 0.778 RESID 10 (N): CB 38.909 38.909 38.113 0.796 RESID 10 (N): H 8.223 8.223 8.419 -0.196 RESID 11 (A): N 129.186 129.186 128.289 0.897 RESID 11 (A): HA 4.303 4.303 4.028 0.275 RESID 11 (A): C 176.087 176.087 179.309 -3.222 RESID 11 (A): CA 53.809 53.809 54.811 -1.002 RESID 11 (A): CB 18.701 18.701 18.603 0.098 RESID 11 (A): H 9.119 9.119 7.961 1.158 RESID 12 (E): N 116.366 116.366 117.589 -1.223 RESID 12 (E): HA 4.023 4.023 4.007 0.016 RESID 12 (E): C 175.119 175.119 178.246 -3.127 RESID 12 (E): CA 58.448 58.448 58.312 0.136 RESID 12 (E): CB 29.156 29.156 29.359 -0.203 RESID 12 (E): H 8.082 8.082 8.034 0.048 RESID 13 (K): N 113.821 113.821 116.637 -2.816 RESID 13 (K): HA 4.312 4.312 4.269 0.043 RESID 13 (K): C 177.130 177.130 176.891 0.239 RESID 13 (K): CA 56.812 56.812 55.462 1.350 RESID 13 (K): CB 34.614 34.614 32.796 1.818 RESID 13 (K): H 7.273 7.273 7.638 -0.365 RESID 14 (G): N 105.929 105.929 106.603 -0.674 RESID 14 (G): C 172.485 172.485 173.255 -0.770 RESID 14 (G): CA 46.754 46.754 45.372 1.382 RESID 14 (G): H 8.370 8.370 7.778 0.592 RESID 15 (F): N 112.060 112.060 114.909 -2.849 RESID 15 (F): HA 4.814 4.814 5.443 -0.629 RESID 15 (F): C 171.414 171.414 173.080 -1.666 RESID 15 (F): CA 53.720 53.720 55.307 -1.587 RESID 15 (F): CB 42.723 42.723 40.543 2.180 RESID 15 (F): H 6.572 6.572 7.435 -0.863 RESID 16 (G): N 105.419 105.419 106.648 -1.229 RESID 16 (G): C 173.812 173.812 171.498 2.314 RESID 16 (G): CA 44.912 44.912 43.625 1.287 RESID 16 (G): H 7.851 7.851 8.734 -0.883 RESID 17 (F): N 115.154 115.154 117.430 -2.276 RESID 17 (F): HA 5.008 5.008 5.645 -0.637 RESID 17 (F): C 174.568 174.568 174.850 -0.282 RESID 17 (F): CA 56.724 56.724 56.463 0.261 RESID 17 (F): CB 45.189 45.189 43.308 1.881 RESID 17 (F): H 7.800 7.800 9.121 -1.321 RESID 18 (I): N 122.756 122.756 122.941 -0.185 RESID 18 (I): HA 4.061 4.061 4.541 -0.480 RESID 18 (I): C 174.459 174.459 175.387 -0.928 RESID 18 (I): CA 60.156 60.156 60.053 0.103 RESID 18 (I): CB 41.379 41.379 40.331 1.048 RESID 18 (I): H 9.337 9.337 8.668 0.669 RESID 19 (E): N 126.777 126.777 125.858 0.919 RESID 19 (E): HA 4.915 4.915 4.460 0.455 RESID 19 (E): C 175.169 175.169 174.992 0.177 RESID 19 (E): CA 54.980 54.980 55.959 -0.979 RESID 19 (E): CB 32.204 32.204 30.912 1.292 RESID 19 (E): H 9.294 9.294 8.403 0.891 RESID 20 (R): N 123.573 123.573 123.787 -0.214 RESID 20 (R): HA 4.020 4.020 4.695 -0.675 RESID 20 (R): C 176.345 176.345 178.078 -1.733 RESID 20 (R): CA 55.406 55.406 54.597 0.809 RESID 20 (R): CB 33.630 33.630 33.403 0.227 RESID 20 (R): H 9.290 9.290 8.515 0.775 RESID 21 (E): N 121.542 121.542 120.839 0.703 RESID 21 (E): HA 4.100 4.100 4.110 -0.010 RESID 21 (E): C 177.265 177.265 177.444 -0.179 RESID 21 (E): CA 58.795 58.795 59.064 -0.269 RESID 21 (E): CB 29.908 29.908 29.285 0.624 RESID 21 (E): H 9.066 9.066 8.927 0.139 RESID 22 (N): N 115.336 115.336 115.510 -0.174 RESID 22 (N): HA 4.748 4.748 4.811 -0.063 RESID 22 (N): C 174.806 174.806 175.468 -0.662 RESID 22 (N): CA 53.129 53.129 53.114 0.015 RESID 22 (N): CB 39.020 39.020 38.908 0.112 RESID 22 (N): H 8.257 8.257 8.158 0.099 RESID 23 (G): N 107.564 107.564 108.716 -1.152 RESID 23 (G): C 172.948 172.948 173.328 -0.380 RESID 23 (G): CA 44.696 44.696 45.153 -0.457 RESID 23 (G): H 7.866 7.866 7.812 0.054 RESID 24 (D): N 120.038 120.038 121.022 -0.984 RESID 24 (D): HA 4.628 4.628 4.562 0.066 RESID 24 (D): C 175.559 175.559 175.924 -0.365 RESID 24 (D): CA 54.453 54.453 54.489 -0.036 RESID 24 (D): CB 41.544 41.544 40.087 1.457 RESID 24 (D): H 8.370 8.370 8.276 0.094 RESID 25 (D): N 120.666 120.666 121.075 -0.409 RESID 25 (D): HA 4.921 4.921 4.655 0.266 RESID 25 (D): C 176.258 176.258 176.512 -0.254 RESID 25 (D): CA 54.973 54.973 53.917 1.056 RESID 25 (D): CB 42.488 42.488 40.024 2.464 RESID 25 (D): H 8.698 8.698 8.079 0.619 RESID 26 (V): N 120.541 120.541 123.418 -2.877 RESID 26 (V): HA 4.346 4.346 3.968 0.378 RESID 26 (V): C 174.724 174.724 175.812 -1.088 RESID 26 (V): CA 60.847 60.847 62.533 -1.686 RESID 26 (V): CB 34.500 34.500 32.054 2.446 RESID 26 (V): H 9.365 9.365 8.850 0.515 RESID 27 (F): N 130.752 130.752 130.867 -0.115 RESID 27 (F): HA 3.530 3.530 4.458 -0.928 RESID 27 (F): C 172.517 172.517 173.863 -1.346 RESID 27 (F): CA 58.978 58.978 57.685 1.293 RESID 27 (F): CB 39.934 39.934 39.984 -0.050 RESID 27 (F): H 8.335 8.335 8.434 -0.099 RESID 28 (V): N 124.530 124.530 127.985 -3.455 RESID 28 (V): HA 4.393 4.393 4.269 0.124 RESID 28 (V): C 170.556 170.556 173.177 -2.621 RESID 28 (V): CA 57.706 57.706 59.857 -2.151 RESID 28 (V): CB 34.597 34.597 35.273 -0.676 RESID 28 (V): H 7.411 7.411 8.405 -0.994 RESID 29 (H): N 127.448 127.448 128.424 -0.976 RESID 29 (H): HA 4.559 4.559 5.013 -0.454 RESID 29 (H): C 177.582 177.582 176.648 0.934 RESID 29 (H): CA 55.739 55.739 54.449 1.290 RESID 29 (H): CB 33.542 33.542 32.498 1.044 RESID 29 (H): H 8.561 8.561 8.705 -0.144 RESID 30 (F): N 122.691 122.691 125.749 -3.058 RESID 30 (F): HA 3.862 3.862 4.182 -0.320 RESID 30 (F): CA 59.990 59.990 60.334 -0.344 RESID 30 (F): CB 36.480 36.480 38.638 -2.158 RESID 30 (F): H 7.970 7.970 8.084 -0.114 RESID 31 (S): N 118.356 118.356 113.884 4.472 RESID 31 (S): HA 3.858 3.858 4.095 -0.237 RESID 31 (S): C 175.382 175.382 174.790 0.592 RESID 31 (S): CA 59.761 59.761 59.655 0.106 RESID 31 (S): CB 62.630 62.630 63.358 -0.728 RESID 31 (S): H 7.623 7.623 7.773 -0.150 RESID 32 (A): N 124.536 124.536 123.129 1.407 RESID 32 (A): HA 4.405 4.405 4.492 -0.087 RESID 32 (A): C 177.706 177.706 176.502 1.204 RESID 32 (A): CA 52.384 52.384 51.943 0.441 RESID 32 (A): CB 21.173 21.173 20.782 0.391 RESID 32 (A): H 7.902 7.902 7.809 0.093 RESID 33 (I): N 121.051 121.051 119.714 1.337 RESID 33 (I): HA 3.841 3.841 3.907 -0.066 RESID 33 (I): C 175.517 175.517 175.144 0.373 RESID 33 (I): CA 62.252 62.252 61.164 1.088 RESID 33 (I): CB 37.984 37.984 38.942 -0.958 RESID 33 (I): H 7.595 7.595 7.311 0.284 RESID 34 (Q): N 126.803 126.803 123.758 3.045 RESID 34 (Q): HA 4.255 4.255 4.202 0.053 RESID 34 (Q): C 176.167 176.167 175.164 1.003 RESID 34 (Q): CA 55.872 55.872 56.210 -0.338 RESID 34 (Q): CB 29.510 29.510 27.962 1.548 RESID 34 (Q): H 8.714 8.714 8.530 0.184 RESID 35 (G): N 110.928 110.928 112.181 -1.253 RESID 35 (G): C 172.763 172.763 172.975 -0.212 RESID 35 (G): CA 44.838 44.838 45.052 -0.214 RESID 35 (G): H 8.411 8.411 7.931 0.480 RESID 36 (D): N 119.994 119.994 126.249 -6.255 RESID 36 (D): HA 4.799 4.799 4.573 0.226 RESID 36 (D): C 176.584 176.584 177.334 -0.750 RESID 36 (D): CA 53.957 53.957 54.463 -0.506 RESID 36 (D): CB 42.297 42.297 40.007 2.290 RESID 36 (D): H 8.319 8.319 8.713 -0.394 RESID 37 (G): N 108.688 108.688 112.518 -3.830 RESID 37 (G): C 176.528 176.528 173.697 2.831 RESID 37 (G): CA 44.676 44.676 45.562 -0.886 RESID 37 (G): H 8.390 8.390 8.126 0.264 RESID 38 (F): N 122.793 122.793 121.690 1.103 RESID 38 (F): HA 4.767 4.767 4.765 0.002 RESID 38 (F): C 175.402 175.402 174.022 1.380 RESID 38 (F): CA 59.992 59.992 57.542 2.450 RESID 38 (F): CB 39.043 39.043 41.476 -2.433 RESID 38 (F): H 8.423 8.423 7.785 0.638 RESID 39 (K): N 123.349 123.349 124.624 -1.275 RESID 39 (K): HA 4.333 4.333 4.767 -0.434 RESID 39 (K): C 169.990 169.990 176.115 -6.125 RESID 39 (K): CA 55.478 55.478 55.567 -0.089 RESID 39 (K): CB 32.335 32.335 34.695 -2.360 RESID 39 (K): H 8.592 8.592 8.631 -0.039 RESID 40 (S): N 113.941 113.941 119.427 -5.486 RESID 40 (S): HA 3.673 3.673 4.411 -0.738 RESID 40 (S): CA 57.015 57.015 57.801 -0.786 RESID 40 (S): CB 64.589 64.589 63.270 1.319 RESID 40 (S): H 7.444 7.444 8.594 -1.150 RESID 41 (L): N 117.107 117.107 127.747 -10.640 RESID 41 (L): HA 4.394 4.394 4.228 0.166 RESID 41 (L): C 173.917 173.917 176.086 -2.169 RESID 41 (L): CA 52.414 52.414 53.673 -1.259 RESID 41 (L): CB 46.815 46.815 40.910 5.905 RESID 41 (L): H 5.598 5.598 8.022 -2.424 RESID 42 (D): N 118.896 118.896 123.392 -4.496 RESID 42 (D): HA 4.894 4.894 4.554 0.340 RESID 42 (D): C 175.559 175.559 175.551 0.008 RESID 42 (D): CA 52.777 52.777 53.353 -0.576 RESID 42 (D): CB 42.970 42.970 42.944 0.026 RESID 42 (D): H 8.156 8.156 8.113 0.043 RESID 43 (E): N 121.023 121.023 123.475 -2.452 RESID 43 (E): HA 3.518 3.518 4.180 -0.662 RESID 43 (E): C 177.211 177.211 176.621 0.590 RESID 43 (E): CA 58.444 58.444 58.259 0.185 RESID 43 (E): CB 29.531 29.531 29.033 0.498 RESID 43 (E): H 8.689 8.689 9.174 -0.485 RESID 44 (G): N 113.916 113.916 113.580 0.336 RESID 44 (G): C 173.870 173.870 174.231 -0.361 RESID 44 (G): CA 45.194 45.194 44.674 0.520 RESID 44 (G): H 8.971 8.971 8.744 0.227 RESID 45 (Q): N 120.533 120.533 121.425 -0.892 RESID 45 (Q): HA 4.177 4.177 4.403 -0.226 RESID 45 (Q): C 175.454 175.454 174.407 1.047 RESID 45 (Q): CA 56.105 56.105 54.626 1.480 RESID 45 (Q): CB 30.398 30.398 30.289 0.109 RESID 45 (Q): H 7.634 7.634 7.902 -0.268 RESID 46 (A): N 130.118 130.118 128.756 1.362 RESID 46 (A): HA 4.933 4.933 5.219 -0.286 RESID 46 (A): C 178.148 178.148 176.521 1.627 RESID 46 (A): CA 52.206 52.206 50.494 1.712 RESID 46 (A): CB 18.983 18.983 19.569 -0.586 RESID 46 (A): H 8.894 8.894 8.500 0.394 RESID 47 (V): N 114.581 114.581 119.843 -5.262 RESID 47 (V): HA 5.408 5.408 4.757 0.651 RESID 47 (V): C 175.654 175.654 174.468 1.186 RESID 47 (V): CA 58.872 58.872 59.150 -0.278 RESID 47 (V): CB 37.129 37.129 35.252 1.877 RESID 47 (V): H 8.591 8.591 9.074 -0.483 RESID 48 (T): N 113.346 113.346 112.924 0.422 RESID 48 (T): HA 5.398 5.398 5.109 0.289 RESID 48 (T): C 177.527 177.527 173.914 3.613 RESID 48 (T): CA 60.253 60.253 60.087 0.166 RESID 48 (T): CB 71.323 71.323 70.807 0.516 RESID 48 (T): H 8.943 8.943 8.611 0.332 RESID 49 (F): N 116.531 116.531 118.699 -2.168 RESID 49 (F): HA 5.003 5.003 5.570 -0.567 RESID 49 (F): C 171.900 171.900 173.922 -2.022 RESID 49 (F): CA 56.589 56.589 55.366 1.223 RESID 49 (F): CB 39.741 39.741 42.388 -2.647 RESID 49 (F): H 8.214 8.214 7.946 0.268 RESID 50 (D): N 118.134 118.134 121.772 -3.638 RESID 50 (D): HA 5.167 5.167 4.820 0.347 RESID 50 (D): C 175.559 175.559 175.695 -0.136 RESID 50 (D): CA 53.971 53.971 53.394 0.577 RESID 50 (D): CB 43.986 43.986 42.064 1.922 RESID 50 (D): H 8.862 8.862 8.524 0.338 RESID 51 (V): N 120.815 120.815 126.136 -5.321 RESID 51 (V): HA 4.770 4.770 4.150 0.620 RESID 51 (V): C 175.378 175.378 175.050 0.328 RESID 51 (V): CA 62.046 62.046 63.509 -1.463 RESID 51 (V): CB 33.854 33.854 32.665 1.189 RESID 51 (V): H 8.700 8.700 8.396 0.304 RESID 52 (E): N 127.575 127.575 129.972 -2.397 RESID 52 (E): HA 4.780 4.780 4.708 0.072 RESID 52 (E): C 175.436 175.436 174.637 0.799 RESID 52 (E): CA 54.133 54.133 54.534 -0.401 RESID 52 (E): CB 32.295 32.295 33.802 -1.507 RESID 52 (E): H 9.062 9.062 8.692 0.370 RESID 53 (E): N 124.119 124.119 124.420 -0.301 RESID 53 (E): HA 4.260 4.260 4.468 -0.208 RESID 53 (E): C 176.436 176.436 175.754 0.682 RESID 53 (E): CA 56.417 56.417 54.908 1.509 RESID 53 (E): CB 29.392 29.392 31.223 -1.831 RESID 53 (E): H 8.808 8.808 8.646 0.162 RESID 54 (G): N 113.794 113.794 111.721 2.073 RESID 54 (G): C 175.559 175.559 173.528 2.031 RESID 54 (G): CA 44.527 44.527 44.597 -0.070 RESID 54 (G): H 7.822 7.822 7.634 0.188 RESID 55 (Q): N 121.059 121.059 118.469 2.590 RESID 55 (Q): HA 4.757 4.757 4.224 0.533 RESID 55 (Q): C 177.419 177.419 177.760 -0.341 RESID 55 (Q): CA 58.624 58.624 57.806 0.818 RESID 55 (Q): CB 29.233 29.233 28.732 0.501 RESID 55 (Q): H 8.685 8.685 8.507 0.178 RESID 56 (R): N 116.444 116.444 118.644 -2.200 RESID 56 (R): HA 4.426 4.426 4.240 0.186 RESID 56 (R): C 175.110 175.110 176.229 -1.119 RESID 56 (R): CA 54.836 54.836 57.631 -2.795 RESID 56 (R): CB 30.092 30.092 30.881 -0.789 RESID 56 (R): H 8.491 8.491 8.314 0.177 RESID 57 (G): N 107.667 107.667 105.861 1.806 RESID 57 (G): CA 44.201 44.201 44.588 -0.387 RESID 57 (G): H 7.316 7.316 7.556 -0.240 RESID 58 (P): HA 4.810 4.810 4.970 -0.160 RESID 58 (P): C 176.345 176.345 175.763 0.582 RESID 58 (P): CA 63.118 63.118 62.448 0.670 RESID 58 (P): CB 32.517 32.517 32.692 -0.175 RESID 59 (Q): N 121.136 121.136 120.666 0.470 RESID 59 (Q): HA 5.160 5.160 5.110 0.050 RESID 59 (Q): C 173.910 173.910 173.717 0.193 RESID 59 (Q): CA 54.284 54.284 53.352 0.932 RESID 59 (Q): CB 32.688 32.688 33.239 -0.551 RESID 59 (Q): H 9.086 9.086 9.043 0.043 RESID 60 (A): N 123.241 123.241 123.373 -0.132 RESID 60 (A): HA 4.878 4.878 4.526 0.352 RESID 60 (A): C 176.210 176.210 175.653 0.557 RESID 60 (A): CA 51.216 51.216 50.617 0.599 RESID 60 (A): CB 20.271 20.271 19.196 1.075 RESID 60 (A): H 8.796 8.796 8.534 0.262 RESID 61 (A): N 123.741 123.741 126.893 -3.152 RESID 61 (A): HA 4.670 4.670 4.598 0.072 RESID 61 (A): C 175.840 175.840 175.885 -0.045 RESID 61 (A): CA 50.868 50.868 50.407 0.461 RESID 61 (A): CB 23.063 23.063 22.120 0.943 RESID 61 (A): H 9.165 9.165 7.883 1.282 RESID 62 (N): N 118.727 118.727 116.945 1.782 RESID 62 (N): HA 4.250 4.250 4.407 -0.157 RESID 62 (N): C 178.093 178.093 173.897 4.196 RESID 62 (N): CA 53.967 53.967 54.057 -0.090 RESID 62 (N): CB 37.229 37.229 36.757 0.472 RESID 62 (N): H 9.288 9.288 8.768 0.520 RESID 63 (V): N 116.869 116.869 121.010 -4.141 RESID 63 (V): HA 4.383 4.383 4.692 -0.309 RESID 63 (V): C 175.378 175.378 176.274 -0.896 RESID 63 (V): CA 63.116 63.116 61.447 1.669 RESID 63 (V): CB 31.509 31.509 32.798 -1.289 RESID 63 (V): H 8.129 8.129 8.041 0.088 RESID 64 (Q): N 127.534 127.534 125.861 1.673 RESID 64 (Q): HA 4.777 4.777 4.822 -0.045 RESID 64 (Q): CA 54.133 54.133 53.431 0.702 RESID 64 (Q): CB 32.174 32.174 33.296 -1.122 RESID 64 (Q): H 9.104 9.104 9.159 -0.055 RESID 65 (K): N 122.593 122.593 120.658 1.935 RESID 65 (K): HA 4.295 4.295 4.317 -0.022 RESID 65 (K): C 175.520 175.520 175.932 -0.412 RESID 65 (K): CA 57.760 57.760 55.758 2.002 RESID 65 (K): CB 32.714 32.714 33.467 -0.753 RESID 65 (K): H 8.637 8.637 8.508 0.129 N HA C CA CB H RESID 3 (Q): -6.804 0.132 0.865 0.434 -0.255 -0.001 RESID 4 (G): 0.741 ----- -0.253 0.134 ----- -0.413 RESID 5 (T): -3.062 0.135 -0.995 -1.585 1.182 0.196 RESID 6 (V): -1.496 -0.201 -0.491 0.911 0.687 0.095 RESID 7 (K): 7.020 0.084 -0.274 0.391 2.136 1.251 RESID 8 (W): -5.006 -0.556 -0.522 0.416 0.618 -0.005 RESID 9 (F): 0.921 -0.868 -1.265 3.396 1.734 0.901 RESID 10 (N): 3.130 0.338 -0.640 0.778 0.796 -0.196 RESID 11 (A): 0.897 0.275 -3.222 -1.002 0.098 1.158 RESID 12 (E): -1.223 0.016 -3.127 0.136 -0.203 0.048 RESID 13 (K): -2.816 0.043 0.239 1.350 1.818 -0.365 RESID 14 (G): -0.674 ----- -0.770 1.382 ----- 0.592 RESID 15 (F): -2.849 -0.629 -1.666 -1.587 2.180 -0.863 RESID 16 (G): -1.229 ----- 2.314 1.287 ----- -0.883 RESID 17 (F): -2.276 -0.637 -0.282 0.261 1.881 -1.321 RESID 18 (I): -0.185 -0.480 -0.928 0.103 1.048 0.669 RESID 19 (E): 0.919 0.455 0.177 -0.979 1.292 0.891 RESID 20 (R): -0.214 -0.675 -1.733 0.809 0.227 0.775 RESID 21 (E): 0.703 -0.010 -0.179 -0.269 0.624 0.139 RESID 22 (N): -0.174 -0.063 -0.662 0.015 0.112 0.099 RESID 23 (G): -1.152 ----- -0.380 -0.457 ----- 0.054 RESID 24 (D): -0.984 0.066 -0.365 -0.036 1.457 0.094 RESID 25 (D): -0.409 0.266 -0.254 1.056 2.464 0.619 RESID 26 (V): -2.877 0.378 -1.088 -1.686 2.446 0.515 RESID 27 (F): -0.115 -0.928 -1.346 1.293 -0.050 -0.099 RESID 28 (V): -3.455 0.124 -2.621 -2.151 -0.676 -0.994 RESID 29 (H): -0.976 -0.454 0.934 1.290 1.044 -0.144 RESID 30 (F): -3.058 -0.320 ----- -0.344 -2.158 -0.114 RESID 31 (S): 4.472 -0.237 0.592 0.106 -0.728 -0.150 RESID 32 (A): 1.407 -0.087 1.204 0.441 0.391 0.093 RESID 33 (I): 1.337 -0.066 0.373 1.088 -0.958 0.284 RESID 34 (Q): 3.045 0.053 1.003 -0.338 1.548 0.184 RESID 35 (G): -1.253 ----- -0.212 -0.214 ----- 0.480 RESID 36 (D): -6.255 0.226 -0.750 -0.506 2.290 -0.394 RESID 37 (G): -3.830 ----- 2.831 -0.886 ----- 0.264 RESID 38 (F): 1.103 0.002 1.380 2.450 -2.433 0.638 RESID 39 (K): -1.275 -0.434 -6.125 -0.089 -2.360 -0.039 RESID 40 (S): -5.486 -0.738 ----- -0.786 1.319 -1.150 RESID 41 (L): -10.640 0.166 -2.169 -1.259 5.905 -2.424 RESID 42 (D): -4.496 0.340 0.008 -0.576 0.026 0.043 RESID 43 (E): -2.452 -0.662 0.590 0.185 0.498 -0.485 RESID 44 (G): 0.336 ----- -0.361 0.520 ----- 0.227 RESID 45 (Q): -0.892 -0.226 1.047 1.480 0.109 -0.268 RESID 46 (A): 1.362 -0.286 1.627 1.712 -0.586 0.394 RESID 47 (V): -5.262 0.651 1.186 -0.278 1.877 -0.483 RESID 48 (T): 0.422 0.289 3.613 0.166 0.516 0.332 RESID 49 (F): -2.168 -0.567 -2.022 1.223 -2.647 0.268 RESID 50 (D): -3.638 0.347 -0.136 0.577 1.922 0.338 RESID 51 (V): -5.321 0.620 0.328 -1.463 1.189 0.304 RESID 52 (E): -2.397 0.072 0.799 -0.401 -1.507 0.370 RESID 53 (E): -0.301 -0.208 0.682 1.509 -1.831 0.162 RESID 54 (G): 2.073 ----- 2.031 -0.070 ----- 0.188 RESID 55 (Q): 2.590 0.533 -0.341 0.818 0.501 0.178 RESID 56 (R): -2.200 0.186 -1.119 -2.795 -0.789 0.177 RESID 57 (G): 1.806 ----- ----- -0.387 ----- -0.240 RESID 58 (P): ----- -0.160 0.582 0.670 -0.175 ----- RESID 59 (Q): 0.470 0.050 0.193 0.932 -0.551 0.043 RESID 60 (A): -0.132 0.352 0.557 0.599 1.075 0.262 RESID 61 (A): -3.152 0.072 -0.045 0.461 0.943 1.282 RESID 62 (N): 1.782 -0.157 4.196 -0.090 0.472 0.520 RESID 63 (V): -4.141 -0.309 -0.896 1.669 -1.289 0.088 RESID 64 (Q): 1.673 -0.045 ----- 0.702 -1.122 -0.055 RESID 65 (K): 1.935 -0.022 -0.412 2.002 -0.753 0.129 DATA CS_STAT_INFO N RMS: 3.119 ppm Count: 62 Average Difference: 1.067 +/- 2.954 ppm DATA CS_STAT_INFO HA RMS: 0.425 ppm Count: 73 Average Difference: 0.030 +/- 0.427 ppm DATA CS_STAT_INFO C RMS: 1.603 ppm Count: 60 Average Difference: 0.154 +/- 1.609 ppm DATA CS_STAT_INFO CA RMS: 1.126 ppm Count: 63 Average Difference: -0.230 +/- 1.111 ppm DATA CS_STAT_INFO CB RMS: 1.579 ppm Count: 55 Average Difference: -0.384 +/- 1.545 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 62 Average Difference: -0.069 +/- 0.610 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.926 4.926 4.404 0.522 RESID 2 (E): C 173.979 173.979 175.034 -1.055 RESID 2 (E): CB 26.849 26.849 30.475 -3.626 RESID 3 (Q): N 116.901 116.901 119.566 -2.665 RESID 3 (Q): HA 5.150 5.150 4.903 0.247 RESID 3 (Q): C 175.962 175.962 175.758 0.204 RESID 3 (Q): CA 54.124 54.124 54.813 -0.689 RESID 3 (Q): CB 31.938 31.938 31.426 0.512 RESID 3 (Q): H 8.202 8.202 8.433 -0.231 RESID 4 (G): N 108.174 108.174 110.566 -2.392 RESID 4 (G): C 172.109 172.109 172.377 -0.268 RESID 4 (G): CA 45.614 45.614 44.968 0.646 RESID 4 (G): H 8.629 8.629 8.947 -0.318 RESID 5 (T): N 114.528 114.528 116.330 -1.802 RESID 5 (T): HA 5.210 5.210 5.106 0.103 RESID 5 (T): C 173.994 173.994 174.343 -0.349 RESID 5 (T): CA 60.077 60.077 61.234 -1.157 RESID 5 (T): CB 71.635 71.635 71.709 -0.074 RESID 5 (T): H 8.417 8.417 8.224 0.193 RESID 6 (V): N 125.816 125.816 127.258 -1.442 RESID 6 (V): HA 3.521 3.521 3.943 -0.422 RESID 6 (V): C 175.620 175.620 176.471 -0.851 RESID 6 (V): CA 65.068 65.068 63.889 1.179 RESID 6 (V): CB 31.632 31.632 31.127 0.505 RESID 6 (V): H 8.908 8.908 8.664 0.244 RESID 7 (K): N 135.919 135.919 129.456 6.463 RESID 7 (K): HA 4.214 4.214 4.293 -0.079 RESID 7 (K): C 175.913 175.913 176.638 -0.725 RESID 7 (K): CA 58.754 58.754 59.228 -0.474 RESID 7 (K): CB 35.092 35.092 33.462 1.629 RESID 7 (K): H 9.260 9.260 8.758 0.502 RESID 8 (W): N 110.597 110.597 116.431 -5.834 RESID 8 (W): HA 4.567 4.567 5.096 -0.529 RESID 8 (W): C 173.327 173.327 173.593 -0.266 RESID 8 (W): CA 55.871 55.871 55.549 0.322 RESID 8 (W): CB 30.675 30.675 31.067 -0.392 RESID 8 (W): H 7.372 7.372 7.406 -0.034 RESID 9 (F): N 120.373 120.373 116.596 3.777 RESID 9 (F): HA 4.180 4.180 4.948 -0.768 RESID 9 (F): C 172.561 172.561 173.919 -1.358 RESID 9 (F): CA 59.110 59.110 55.800 3.310 RESID 9 (F): CB 42.287 42.287 41.076 1.211 RESID 9 (F): H 9.265 9.265 8.918 0.347 RESID 10 (N): N 127.710 127.710 123.879 3.831 RESID 10 (N): HA 4.933 4.933 4.906 0.027 RESID 10 (N): C 174.373 174.373 175.579 -1.206 RESID 10 (N): CA 51.898 51.898 52.679 -0.781 RESID 10 (N): CB 38.909 38.909 37.099 1.810 RESID 10 (N): H 8.223 8.223 8.766 -0.543 RESID 11 (A): N 129.186 129.186 126.025 3.161 RESID 11 (A): HA 4.303 4.303 3.987 0.316 RESID 11 (A): C 176.087 176.087 178.442 -2.355 RESID 11 (A): CA 53.809 53.809 55.298 -1.489 RESID 11 (A): CB 18.701 18.701 18.934 -0.233 RESID 11 (A): H 9.119 9.119 7.293 1.826 RESID 12 (E): N 116.366 116.366 115.707 0.659 RESID 12 (E): HA 4.023 4.023 4.237 -0.214 RESID 12 (E): C 175.119 175.119 177.293 -2.174 RESID 12 (E): CA 58.448 58.448 57.739 0.709 RESID 12 (E): CB 29.156 29.156 28.598 0.558 RESID 12 (E): H 8.082 8.082 8.347 -0.265 RESID 13 (K): N 113.821 113.821 118.626 -4.805 RESID 13 (K): HA 4.312 4.312 4.407 -0.095 RESID 13 (K): C 177.130 177.130 177.880 -0.750 RESID 13 (K): CA 56.812 56.812 55.758 1.054 RESID 13 (K): CB 34.614 34.614 33.462 1.152 RESID 13 (K): H 7.273 7.273 7.630 -0.357 RESID 14 (G): N 105.929 105.929 107.790 -1.861 RESID 14 (G): C 172.485 172.485 172.498 -0.013 RESID 14 (G): CA 46.754 46.754 44.972 1.782 RESID 14 (G): H 8.370 8.370 8.562 -0.192 RESID 15 (F): N 112.060 112.060 117.713 -5.653 RESID 15 (F): HA 4.814 4.814 5.288 -0.474 RESID 15 (F): C 171.414 171.414 174.226 -2.812 RESID 15 (F): CA 53.720 53.720 55.851 -2.131 RESID 15 (F): CB 42.723 42.723 43.073 -0.350 RESID 15 (F): H 6.572 6.572 7.655 -1.083 RESID 16 (G): N 105.419 105.419 105.942 -0.523 RESID 16 (G): C 173.812 173.812 171.400 2.412 RESID 16 (G): CA 44.912 44.912 45.312 -0.400 RESID 16 (G): H 7.851 7.851 7.937 -0.086 RESID 17 (F): N 115.154 115.154 119.123 -3.969 RESID 17 (F): HA 5.008 5.008 5.116 -0.108 RESID 17 (F): C 174.568 174.568 174.551 0.017 RESID 17 (F): CA 56.724 56.724 56.493 0.231 RESID 17 (F): CB 45.189 45.189 42.050 3.139 RESID 17 (F): H 7.800 7.800 7.999 -0.199 RESID 18 (I): N 122.756 122.756 123.295 -0.539 RESID 18 (I): HA 4.061 4.061 4.531 -0.470 RESID 18 (I): C 174.459 174.459 174.993 -0.534 RESID 18 (I): CA 60.156 60.156 60.209 -0.053 RESID 18 (I): CB 41.379 41.379 40.256 1.123 RESID 18 (I): H 9.337 9.337 8.884 0.453 RESID 19 (E): N 126.777 126.777 125.365 1.412 RESID 19 (E): HA 4.915 4.915 4.924 -0.009 RESID 19 (E): C 175.169 175.169 175.398 -0.229 RESID 19 (E): CA 54.980 54.980 54.848 0.132 RESID 19 (E): CB 32.204 32.204 31.087 1.117 RESID 19 (E): H 9.294 9.294 9.063 0.231 RESID 20 (R): N 123.573 123.573 125.873 -2.300 RESID 20 (R): HA 4.020 4.020 4.616 -0.596 RESID 20 (R): C 176.345 176.345 178.005 -1.660 RESID 20 (R): CA 55.406 55.406 55.164 0.242 RESID 20 (R): CB 33.630 33.630 32.342 1.288 RESID 20 (R): H 9.290 9.290 8.036 1.254 RESID 21 (E): N 121.542 121.542 121.235 0.307 RESID 21 (E): HA 4.100 4.100 4.130 -0.030 RESID 21 (E): C 177.265 177.265 176.532 0.733 RESID 21 (E): CA 58.795 58.795 59.040 -0.245 RESID 21 (E): CB 29.908 29.908 29.390 0.518 RESID 21 (E): H 9.066 9.066 9.048 0.018 RESID 22 (N): N 115.336 115.336 114.615 0.721 RESID 22 (N): HA 4.748 4.748 4.824 -0.075 RESID 22 (N): C 174.806 174.806 176.252 -1.446 RESID 22 (N): CA 53.129 53.129 52.854 0.275 RESID 22 (N): CB 39.020 39.020 38.375 0.645 RESID 22 (N): H 8.257 8.257 7.970 0.287 RESID 23 (G): N 107.564 107.564 108.609 -1.045 RESID 23 (G): C 172.948 172.948 173.321 -0.373 RESID 23 (G): CA 44.696 44.696 45.319 -0.623 RESID 23 (G): H 7.866 7.866 8.163 -0.297 RESID 24 (D): N 120.038 120.038 120.994 -0.956 RESID 24 (D): HA 4.628 4.628 4.465 0.163 RESID 24 (D): C 175.559 175.559 175.908 -0.349 RESID 24 (D): CA 54.453 54.453 54.186 0.267 RESID 24 (D): CB 41.544 41.544 40.964 0.580 RESID 24 (D): H 8.370 8.370 8.242 0.128 RESID 25 (D): N 120.666 120.666 125.858 -5.192 RESID 25 (D): HA 4.921 4.921 4.661 0.260 RESID 25 (D): C 176.258 176.258 176.041 0.217 RESID 25 (D): CA 54.973 54.973 55.421 -0.448 RESID 25 (D): CB 42.488 42.488 40.429 2.059 RESID 25 (D): H 8.698 8.698 8.100 0.598 RESID 26 (V): N 120.541 120.541 124.767 -4.226 RESID 26 (V): HA 4.346 4.346 4.108 0.238 RESID 26 (V): C 174.724 174.724 175.362 -0.638 RESID 26 (V): CA 60.847 60.847 62.603 -1.756 RESID 26 (V): CB 34.500 34.500 31.692 2.808 RESID 26 (V): H 9.365 9.365 9.021 0.344 RESID 27 (F): N 130.752 130.752 130.439 0.313 RESID 27 (F): HA 3.530 3.530 4.796 -1.266 RESID 27 (F): C 172.517 172.517 174.183 -1.666 RESID 27 (F): CA 58.978 58.978 56.713 2.265 RESID 27 (F): CB 39.934 39.934 40.590 -0.656 RESID 27 (F): H 8.335 8.335 9.169 -0.834 RESID 28 (V): N 124.530 124.530 127.683 -3.153 RESID 28 (V): HA 4.393 4.393 4.296 0.097 RESID 28 (V): C 170.556 170.556 173.221 -2.665 RESID 28 (V): CA 57.706 57.706 59.302 -1.596 RESID 28 (V): CB 34.597 34.597 35.440 -0.843 RESID 28 (V): H 7.411 7.411 8.126 -0.715 RESID 29 (H): N 127.448 127.448 120.487 6.961 RESID 29 (H): HA 4.559 4.559 5.259 -0.700 RESID 29 (H): C 177.582 177.582 176.053 1.529 RESID 29 (H): CA 55.739 55.739 53.177 2.562 RESID 29 (H): CB 33.542 33.542 32.239 1.303 RESID 29 (H): H 8.561 8.561 7.994 0.567 RESID 30 (F): N 122.691 122.691 116.871 5.820 RESID 30 (F): HA 3.862 3.862 4.091 -0.229 RESID 30 (F): CA 59.990 59.990 60.446 -0.455 RESID 30 (F): CB 36.480 36.480 38.266 -1.786 RESID 30 (F): H 7.970 7.970 8.063 -0.093 RESID 31 (S): N 118.356 118.356 114.841 3.515 RESID 31 (S): HA 3.858 3.858 4.276 -0.418 RESID 31 (S): C 175.382 175.382 173.138 2.244 RESID 31 (S): CA 59.761 59.761 57.988 1.773 RESID 31 (S): CB 62.630 62.630 63.024 -0.394 RESID 31 (S): H 7.623 7.623 7.262 0.361 RESID 32 (A): N 124.536 124.536 121.049 3.487 RESID 32 (A): HA 4.405 4.405 4.241 0.164 RESID 32 (A): C 177.706 177.706 175.392 2.314 RESID 32 (A): CA 52.384 52.384 51.988 0.396 RESID 32 (A): CB 21.173 21.173 20.103 1.070 RESID 32 (A): H 7.902 7.902 7.364 0.538 RESID 33 (I): N 121.051 121.051 120.332 0.719 RESID 33 (I): HA 3.841 3.841 3.757 0.084 RESID 33 (I): C 175.517 175.517 175.409 0.108 RESID 33 (I): CA 62.252 62.252 61.796 0.456 RESID 33 (I): CB 37.984 37.984 38.515 -0.531 RESID 33 (I): H 7.595 7.595 7.772 -0.177 RESID 34 (Q): N 126.803 126.803 123.834 2.969 RESID 34 (Q): HA 4.255 4.255 4.122 0.133 RESID 34 (Q): C 176.167 176.167 176.637 -0.470 RESID 34 (Q): CA 55.872 55.872 56.722 -0.850 RESID 34 (Q): CB 29.510 29.510 28.552 0.958 RESID 34 (Q): H 8.714 8.714 8.526 0.188 RESID 35 (G): N 110.928 110.928 112.522 -1.594 RESID 35 (G): C 172.763 172.763 173.455 -0.692 RESID 35 (G): CA 44.838 44.838 45.084 -0.246 RESID 35 (G): H 8.411 8.411 8.646 -0.235 RESID 36 (D): N 119.994 119.994 121.078 -1.084 RESID 36 (D): HA 4.799 4.799 4.769 0.030 RESID 36 (D): C 176.584 176.584 176.335 0.249 RESID 36 (D): CA 53.957 53.957 53.828 0.129 RESID 36 (D): CB 42.297 42.297 41.214 1.083 RESID 36 (D): H 8.319 8.319 7.737 0.582 RESID 37 (G): N 108.688 108.688 111.999 -3.311 RESID 37 (G): C 176.528 176.528 173.628 2.900 RESID 37 (G): CA 44.676 44.676 44.456 0.220 RESID 37 (G): H 8.390 8.390 8.399 -0.009 RESID 38 (F): N 122.793 122.793 124.290 -1.497 RESID 38 (F): HA 4.767 4.767 4.769 -0.002 RESID 38 (F): C 175.402 175.402 175.921 -0.519 RESID 38 (F): CA 59.992 59.992 56.269 3.723 RESID 38 (F): CB 39.043 39.043 38.153 0.890 RESID 38 (F): H 8.423 8.423 8.400 0.023 RESID 39 (K): N 123.349 123.349 123.973 -0.624 RESID 39 (K): HA 4.333 4.333 4.443 -0.110 RESID 39 (K): C 169.990 169.990 176.336 -6.346 RESID 39 (K): CA 55.478 55.478 57.416 -1.938 RESID 39 (K): CB 32.335 32.335 32.495 -0.160 RESID 39 (K): H 8.592 8.592 8.151 0.441 RESID 40 (S): N 113.941 113.941 116.612 -2.671 RESID 40 (S): HA 3.673 3.673 4.500 -0.827 RESID 40 (S): CA 57.015 57.015 59.053 -2.038 RESID 40 (S): CB 64.589 64.589 62.799 1.790 RESID 40 (S): H 7.444 7.444 8.091 -0.647 RESID 41 (L): N 117.107 117.107 129.179 -12.072 RESID 41 (L): HA 4.394 4.394 4.041 0.353 RESID 41 (L): C 173.917 173.917 175.171 -1.254 RESID 41 (L): CA 52.414 52.414 53.517 -1.103 RESID 41 (L): CB 46.815 46.815 40.050 6.765 RESID 41 (L): H 5.598 5.598 8.059 -2.461 RESID 42 (D): N 118.896 118.896 121.619 -2.723 RESID 42 (D): HA 4.894 4.894 4.121 0.773 RESID 42 (D): C 175.559 175.559 175.503 0.056 RESID 42 (D): CA 52.777 52.777 54.146 -1.369 RESID 42 (D): CB 42.970 42.970 42.481 0.489 RESID 42 (D): H 8.156 8.156 7.363 0.793 RESID 43 (E): N 121.023 121.023 124.337 -3.314 RESID 43 (E): HA 3.518 3.518 4.149 -0.631 RESID 43 (E): C 177.211 177.211 176.920 0.291 RESID 43 (E): CA 58.444 58.444 57.104 1.340 RESID 43 (E): CB 29.531 29.531 29.358 0.173 RESID 43 (E): H 8.689 8.689 8.762 -0.073 RESID 44 (G): N 113.916 113.916 113.096 0.820 RESID 44 (G): C 173.870 173.870 174.136 -0.266 RESID 44 (G): CA 45.194 45.194 44.901 0.293 RESID 44 (G): H 8.971 8.971 9.138 -0.167 RESID 45 (Q): N 120.533 120.533 121.434 -0.901 RESID 45 (Q): HA 4.177 4.177 4.339 -0.162 RESID 45 (Q): C 175.454 175.454 174.793 0.661 RESID 45 (Q): CA 56.105 56.105 54.897 1.208 RESID 45 (Q): CB 30.398 30.398 29.856 0.542 RESID 45 (Q): H 7.634 7.634 7.684 -0.050 RESID 46 (A): N 130.118 130.118 129.418 0.700 RESID 46 (A): HA 4.933 4.933 5.151 -0.218 RESID 46 (A): C 178.148 178.148 176.228 1.920 RESID 46 (A): CA 52.206 52.206 51.003 1.203 RESID 46 (A): CB 18.983 18.983 20.217 -1.234 RESID 46 (A): H 8.894 8.894 8.615 0.279 RESID 47 (V): N 114.581 114.581 117.897 -3.316 RESID 47 (V): HA 5.408 5.408 5.314 0.094 RESID 47 (V): C 175.654 175.654 174.868 0.786 RESID 47 (V): CA 58.872 58.872 59.120 -0.248 RESID 47 (V): CB 37.129 37.129 35.826 1.303 RESID 47 (V): H 8.591 8.591 9.238 -0.647 RESID 48 (T): N 113.346 113.346 116.665 -3.319 RESID 48 (T): HA 5.398 5.398 5.471 -0.073 RESID 48 (T): C 177.527 177.527 174.392 3.135 RESID 48 (T): CA 60.253 60.253 59.855 0.398 RESID 48 (T): CB 71.323 71.323 69.775 1.548 RESID 48 (T): H 8.943 8.943 8.483 0.460 RESID 49 (F): N 116.531 116.531 121.987 -5.456 RESID 49 (F): HA 5.003 5.003 5.850 -0.847 RESID 49 (F): C 171.900 171.900 173.525 -1.625 RESID 49 (F): CA 56.589 56.589 55.129 1.460 RESID 49 (F): CB 39.741 39.741 42.355 -2.614 RESID 49 (F): H 8.214 8.214 8.541 -0.327 RESID 50 (D): N 118.134 118.134 119.938 -1.804 RESID 50 (D): HA 5.167 5.167 5.015 0.152 RESID 50 (D): C 175.559 175.559 174.857 0.702 RESID 50 (D): CA 53.971 53.971 54.341 -0.370 RESID 50 (D): CB 43.986 43.986 44.202 -0.216 RESID 50 (D): H 8.862 8.862 8.748 0.114 RESID 51 (V): N 120.815 120.815 122.782 -1.967 RESID 51 (V): HA 4.770 4.770 4.821 -0.051 RESID 51 (V): C 175.378 175.378 175.147 0.231 RESID 51 (V): CA 62.046 62.046 60.527 1.519 RESID 51 (V): CB 33.854 33.854 33.753 0.101 RESID 51 (V): H 8.700 8.700 8.591 0.109 RESID 52 (E): N 127.575 127.575 130.010 -2.435 RESID 52 (E): HA 4.780 4.780 4.669 0.111 RESID 52 (E): C 175.436 175.436 175.696 -0.260 RESID 52 (E): CA 54.133 54.133 54.709 -0.576 RESID 52 (E): CB 32.295 32.295 31.532 0.763 RESID 52 (E): H 9.062 9.062 9.135 -0.073 RESID 53 (E): N 124.119 124.119 124.471 -0.352 RESID 53 (E): HA 4.260 4.260 4.476 -0.216 RESID 53 (E): C 176.436 176.436 176.124 0.312 RESID 53 (E): CA 56.417 56.417 55.876 0.541 RESID 53 (E): CB 29.392 29.392 28.784 0.608 RESID 53 (E): H 8.808 8.808 8.801 0.007 RESID 54 (G): N 113.794 113.794 112.155 1.639 RESID 54 (G): C 175.559 175.559 175.510 0.049 RESID 54 (G): CA 44.527 44.527 43.991 0.536 RESID 54 (G): H 7.822 7.822 7.929 -0.107 RESID 55 (Q): N 121.059 121.059 121.272 -0.213 RESID 55 (Q): HA 4.757 4.757 4.112 0.645 RESID 55 (Q): C 177.419 177.419 176.989 0.430 RESID 55 (Q): CA 58.624 58.624 58.023 0.602 RESID 55 (Q): CB 29.233 29.233 28.835 0.398 RESID 55 (Q): H 8.685 8.685 8.766 -0.081 RESID 56 (R): N 116.444 116.444 117.784 -1.340 RESID 56 (R): HA 4.426 4.426 4.516 -0.090 RESID 56 (R): C 175.110 175.110 174.722 0.388 RESID 56 (R): CA 54.836 54.836 55.605 -0.769 RESID 56 (R): CB 30.092 30.092 31.274 -1.182 RESID 56 (R): H 8.491 8.491 8.087 0.404 RESID 57 (G): N 107.667 107.667 108.858 -1.191 RESID 57 (G): CA 44.201 44.201 44.900 -0.699 RESID 57 (G): H 7.316 7.316 7.530 -0.214 RESID 58 (P): HA 4.810 4.810 4.917 -0.107 RESID 58 (P): C 176.345 176.345 175.763 0.582 RESID 58 (P): CA 63.118 63.118 62.328 0.790 RESID 58 (P): CB 32.517 32.517 32.248 0.269 RESID 59 (Q): N 121.136 121.136 124.949 -3.813 RESID 59 (Q): HA 5.160 5.160 5.197 -0.037 RESID 59 (Q): C 173.910 173.910 175.685 -1.775 RESID 59 (Q): CA 54.284 54.284 54.432 -0.148 RESID 59 (Q): CB 32.688 32.688 30.839 1.849 RESID 59 (Q): H 9.086 9.086 9.084 0.002 RESID 60 (A): N 123.241 123.241 128.997 -5.756 RESID 60 (A): HA 4.878 4.878 4.882 -0.004 RESID 60 (A): C 176.210 176.210 175.517 0.693 RESID 60 (A): CA 51.216 51.216 51.401 -0.186 RESID 60 (A): CB 20.271 20.271 19.019 1.252 RESID 60 (A): H 8.796 8.796 8.672 0.124 RESID 61 (A): N 123.741 123.741 126.899 -3.158 RESID 61 (A): HA 4.670 4.670 4.611 0.059 RESID 61 (A): C 175.840 175.840 176.062 -0.222 RESID 61 (A): CA 50.868 50.868 50.548 0.320 RESID 61 (A): CB 23.063 23.063 22.434 0.629 RESID 61 (A): H 9.165 9.165 8.960 0.205 RESID 62 (N): N 118.727 118.727 118.115 0.612 RESID 62 (N): HA 4.250 4.250 4.394 -0.144 RESID 62 (N): C 178.093 178.093 173.575 4.518 RESID 62 (N): CA 53.967 53.967 53.969 -0.002 RESID 62 (N): CB 37.229 37.229 37.094 0.135 RESID 62 (N): H 9.288 9.288 8.788 0.500 RESID 63 (V): N 116.869 116.869 120.709 -3.840 RESID 63 (V): HA 4.383 4.383 4.825 -0.442 RESID 63 (V): C 175.378 175.378 175.417 -0.039 RESID 63 (V): CA 63.116 63.116 60.586 2.530 RESID 63 (V): CB 31.509 31.509 33.265 -1.756 RESID 63 (V): H 8.129 8.129 8.502 -0.373 RESID 64 (Q): N 127.534 127.534 125.909 1.625 RESID 64 (Q): HA 4.777 4.777 4.690 0.087 RESID 64 (Q): CA 54.133 54.133 53.540 0.593 RESID 64 (Q): CB 32.174 32.174 33.037 -0.863 RESID 64 (Q): H 9.104 9.104 9.070 0.034 RESID 65 (K): N 122.593 122.593 123.935 -1.342 RESID 65 (K): HA 4.295 4.295 4.450 -0.155 RESID 65 (K): C 175.520 175.520 175.525 -0.005 RESID 65 (K): CA 57.760 57.760 56.459 1.301 RESID 65 (K): CB 32.714 32.714 32.925 -0.211 RESID 65 (K): H 8.637 8.637 8.657 -0.020 N HA C CA CB H RESID 3 (Q): -2.665 0.247 0.204 -0.689 0.512 -0.231 RESID 4 (G): -2.392 ----- -0.268 0.646 ----- -0.318 RESID 5 (T): -1.802 0.103 -0.349 -1.157 -0.074 0.193 RESID 6 (V): -1.442 -0.422 -0.851 1.179 0.505 0.244 RESID 7 (K): 6.463 -0.079 -0.725 -0.474 1.629 0.502 RESID 8 (W): -5.834 -0.529 -0.266 0.322 -0.392 -0.034 RESID 9 (F): 3.777 -0.768 -1.358 3.310 1.211 0.347 RESID 10 (N): 3.831 0.027 -1.206 -0.781 1.810 -0.543 RESID 11 (A): 3.161 0.316 -2.355 -1.489 -0.233 1.826 RESID 12 (E): 0.659 -0.214 -2.174 0.709 0.558 -0.265 RESID 13 (K): -4.805 -0.095 -0.750 1.054 1.152 -0.357 RESID 14 (G): -1.861 ----- -0.013 1.782 ----- -0.192 RESID 15 (F): -5.653 -0.474 -2.812 -2.131 -0.350 -1.083 RESID 16 (G): -0.523 ----- 2.412 -0.400 ----- -0.086 RESID 17 (F): -3.969 -0.108 0.017 0.231 3.139 -0.199 RESID 18 (I): -0.539 -0.470 -0.534 -0.053 1.123 0.453 RESID 19 (E): 1.412 -0.009 -0.229 0.132 1.117 0.231 RESID 20 (R): -2.300 -0.596 -1.660 0.242 1.288 1.254 RESID 21 (E): 0.307 -0.030 0.733 -0.245 0.518 0.018 RESID 22 (N): 0.721 -0.075 -1.446 0.275 0.645 0.287 RESID 23 (G): -1.045 ----- -0.373 -0.623 ----- -0.297 RESID 24 (D): -0.956 0.163 -0.349 0.267 0.580 0.128 RESID 25 (D): -5.192 0.260 0.217 -0.448 2.059 0.598 RESID 26 (V): -4.226 0.238 -0.638 -1.756 2.808 0.344 RESID 27 (F): 0.313 -1.266 -1.666 2.265 -0.656 -0.834 RESID 28 (V): -3.153 0.097 -2.665 -1.596 -0.843 -0.715 RESID 29 (H): 6.961 -0.700 1.529 2.562 1.303 0.567 RESID 30 (F): 5.820 -0.229 ----- -0.455 -1.786 -0.093 RESID 31 (S): 3.515 -0.418 2.244 1.773 -0.394 0.361 RESID 32 (A): 3.487 0.164 2.314 0.396 1.070 0.538 RESID 33 (I): 0.719 0.084 0.108 0.456 -0.531 -0.177 RESID 34 (Q): 2.969 0.133 -0.470 -0.850 0.958 0.188 RESID 35 (G): -1.594 ----- -0.692 -0.246 ----- -0.235 RESID 36 (D): -1.084 0.030 0.249 0.129 1.083 0.582 RESID 37 (G): -3.311 ----- 2.900 0.220 ----- -0.009 RESID 38 (F): -1.497 -0.002 -0.519 3.723 0.890 0.023 RESID 39 (K): -0.624 -0.110 -6.346 -1.938 -0.160 0.441 RESID 40 (S): -2.671 -0.827 ----- -2.038 1.790 -0.647 RESID 41 (L): -12.072 0.353 -1.254 -1.103 6.765 -2.461 RESID 42 (D): -2.723 0.773 0.056 -1.369 0.489 0.793 RESID 43 (E): -3.314 -0.631 0.291 1.340 0.173 -0.073 RESID 44 (G): 0.820 ----- -0.266 0.293 ----- -0.167 RESID 45 (Q): -0.901 -0.162 0.661 1.208 0.542 -0.050 RESID 46 (A): 0.700 -0.218 1.920 1.203 -1.234 0.279 RESID 47 (V): -3.316 0.094 0.786 -0.248 1.303 -0.647 RESID 48 (T): -3.319 -0.073 3.135 0.398 1.548 0.460 RESID 49 (F): -5.456 -0.847 -1.625 1.460 -2.614 -0.327 RESID 50 (D): -1.804 0.152 0.702 -0.370 -0.216 0.114 RESID 51 (V): -1.967 -0.051 0.231 1.519 0.101 0.109 RESID 52 (E): -2.435 0.111 -0.260 -0.576 0.763 -0.073 RESID 53 (E): -0.352 -0.216 0.312 0.541 0.608 0.007 RESID 54 (G): 1.639 ----- 0.049 0.536 ----- -0.107 RESID 55 (Q): -0.213 0.645 0.430 0.602 0.398 -0.081 RESID 56 (R): -1.340 -0.090 0.388 -0.769 -1.182 0.404 RESID 57 (G): -1.191 ----- ----- -0.699 ----- -0.214 RESID 58 (P): ----- -0.107 0.582 0.790 0.269 ----- RESID 59 (Q): -3.813 -0.037 -1.775 -0.148 1.849 0.002 RESID 60 (A): -5.756 -0.004 0.693 -0.186 1.252 0.124 RESID 61 (A): -3.158 0.059 -0.222 0.320 0.629 0.205 RESID 62 (N): 0.612 -0.144 4.518 -0.002 0.135 0.500 RESID 63 (V): -3.840 -0.442 -0.039 2.530 -1.756 -0.373 RESID 64 (Q): 1.625 0.087 ----- 0.593 -0.863 0.034 RESID 65 (K): -1.342 -0.155 -0.005 1.301 -0.211 -0.020 DATA CS_STAT_INFO N RMS: 3.426 ppm Count: 62 Average Difference: 1.096 +/- 3.273 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 73 Average Difference: 0.038 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 1.601 ppm Count: 60 Average Difference: 0.159 +/- 1.606 ppm DATA CS_STAT_INFO CA RMS: 1.235 ppm Count: 63 Average Difference: -0.214 +/- 1.226 ppm DATA CS_STAT_INFO CB RMS: 1.564 ppm Count: 55 Average Difference: -0.499 +/- 1.496 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 62 Average Difference: -0.020 +/- 0.565 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.926 4.926 4.210 0.716 RESID 2 (E): C 173.979 173.979 174.200 -0.221 RESID 2 (E): CB 26.849 26.849 27.009 -0.160 RESID 3 (Q): N 116.901 116.901 121.322 -4.421 RESID 3 (Q): HA 5.150 5.150 5.139 0.011 RESID 3 (Q): C 175.962 175.962 174.840 1.122 RESID 3 (Q): CA 54.124 54.124 54.077 0.047 RESID 3 (Q): CB 31.938 31.938 32.490 -0.552 RESID 3 (Q): H 8.202 8.202 7.984 0.218 RESID 4 (G): N 108.174 108.174 111.792 -3.618 RESID 4 (G): C 172.109 172.109 172.388 -0.279 RESID 4 (G): CA 45.614 45.614 45.005 0.609 RESID 4 (G): H 8.629 8.629 9.045 -0.416 RESID 5 (T): N 114.528 114.528 117.566 -3.038 RESID 5 (T): HA 5.210 5.210 5.037 0.173 RESID 5 (T): C 173.994 173.994 174.374 -0.380 RESID 5 (T): CA 60.077 60.077 61.592 -1.515 RESID 5 (T): CB 71.635 71.635 69.904 1.730 RESID 5 (T): H 8.417 8.417 8.368 0.049 RESID 6 (V): N 125.816 125.816 129.575 -3.759 RESID 6 (V): HA 3.521 3.521 3.910 -0.389 RESID 6 (V): C 175.620 175.620 175.971 -0.351 RESID 6 (V): CA 65.068 65.068 62.145 2.923 RESID 6 (V): CB 31.632 31.632 29.684 1.948 RESID 6 (V): H 8.908 8.908 8.939 -0.031 RESID 7 (K): N 135.919 135.919 128.306 7.613 RESID 7 (K): HA 4.214 4.214 4.256 -0.042 RESID 7 (K): C 175.913 175.913 176.512 -0.599 RESID 7 (K): CA 58.754 58.754 58.289 0.465 RESID 7 (K): CB 35.092 35.092 32.658 2.434 RESID 7 (K): H 9.260 9.260 7.928 1.332 RESID 8 (W): N 110.597 110.597 118.587 -7.990 RESID 8 (W): HA 4.567 4.567 4.945 -0.378 RESID 8 (W): C 173.327 173.327 173.705 -0.378 RESID 8 (W): CA 55.871 55.871 55.508 0.362 RESID 8 (W): CB 30.675 30.675 29.968 0.707 RESID 8 (W): H 7.372 7.372 6.904 0.468 RESID 9 (F): N 120.373 120.373 121.472 -1.099 RESID 9 (F): HA 4.180 4.180 4.791 -0.611 RESID 9 (F): C 172.561 172.561 174.499 -1.938 RESID 9 (F): CA 59.110 59.110 54.852 4.258 RESID 9 (F): CB 42.287 42.287 40.366 1.921 RESID 9 (F): H 9.265 9.265 8.393 0.872 RESID 10 (N): N 127.710 127.710 124.155 3.555 RESID 10 (N): HA 4.933 4.933 4.505 0.428 RESID 10 (N): C 174.373 174.373 174.623 -0.250 RESID 10 (N): CA 51.898 51.898 51.746 0.152 RESID 10 (N): CB 38.909 38.909 37.656 1.253 RESID 10 (N): H 8.223 8.223 8.420 -0.197 RESID 11 (A): N 129.186 129.186 126.170 3.016 RESID 11 (A): HA 4.303 4.303 4.442 -0.139 RESID 11 (A): C 176.087 176.087 178.425 -2.338 RESID 11 (A): CA 53.809 53.809 54.198 -0.389 RESID 11 (A): CB 18.701 18.701 19.099 -0.398 RESID 11 (A): H 9.119 9.119 7.473 1.646 RESID 12 (E): N 116.366 116.366 117.393 -1.027 RESID 12 (E): HA 4.023 4.023 4.159 -0.136 RESID 12 (E): C 175.119 175.119 177.500 -2.381 RESID 12 (E): CA 58.448 58.448 58.643 -0.195 RESID 12 (E): CB 29.156 29.156 29.554 -0.398 RESID 12 (E): H 8.082 8.082 8.287 -0.205 RESID 13 (K): N 113.821 113.821 115.875 -2.054 RESID 13 (K): HA 4.312 4.312 4.565 -0.253 RESID 13 (K): C 177.130 177.130 177.239 -0.109 RESID 13 (K): CA 56.812 56.812 56.001 0.811 RESID 13 (K): CB 34.614 34.614 34.471 0.143 RESID 13 (K): H 7.273 7.273 7.726 -0.453 RESID 14 (G): N 105.929 105.929 108.623 -2.694 RESID 14 (G): C 172.485 172.485 173.204 -0.719 RESID 14 (G): CA 46.754 46.754 45.408 1.345 RESID 14 (G): H 8.370 8.370 8.477 -0.107 RESID 15 (F): N 112.060 112.060 116.341 -4.281 RESID 15 (F): HA 4.814 4.814 5.285 -0.471 RESID 15 (F): C 171.414 171.414 172.981 -1.567 RESID 15 (F): CA 53.720 53.720 55.073 -1.353 RESID 15 (F): CB 42.723 42.723 40.595 2.128 RESID 15 (F): H 6.572 6.572 7.455 -0.883 RESID 16 (G): N 105.419 105.419 104.776 0.643 RESID 16 (G): C 173.812 173.812 171.462 2.350 RESID 16 (G): CA 44.912 44.912 45.222 -0.310 RESID 16 (G): H 7.851 7.851 7.638 0.213 RESID 17 (F): N 115.154 115.154 118.770 -3.616 RESID 17 (F): HA 5.008 5.008 5.280 -0.272 RESID 17 (F): C 174.568 174.568 174.544 0.024 RESID 17 (F): CA 56.724 56.724 56.741 -0.017 RESID 17 (F): CB 45.189 45.189 42.703 2.486 RESID 17 (F): H 7.800 7.800 8.338 -0.538 RESID 18 (I): N 122.756 122.756 122.734 0.022 RESID 18 (I): HA 4.061 4.061 4.587 -0.526 RESID 18 (I): C 174.459 174.459 175.311 -0.852 RESID 18 (I): CA 60.156 60.156 59.844 0.312 RESID 18 (I): CB 41.379 41.379 40.639 0.741 RESID 18 (I): H 9.337 9.337 8.538 0.799 RESID 19 (E): N 126.777 126.777 126.444 0.333 RESID 19 (E): HA 4.915 4.915 4.439 0.476 RESID 19 (E): C 175.169 175.169 174.961 0.208 RESID 19 (E): CA 54.980 54.980 55.549 -0.569 RESID 19 (E): CB 32.204 32.204 29.927 2.277 RESID 19 (E): H 9.294 9.294 8.467 0.827 RESID 20 (R): N 123.573 123.573 128.661 -5.088 RESID 20 (R): HA 4.020 4.020 4.654 -0.634 RESID 20 (R): C 176.345 176.345 176.122 0.223 RESID 20 (R): CA 55.406 55.406 55.280 0.126 RESID 20 (R): CB 33.630 33.630 32.437 1.193 RESID 20 (R): H 9.290 9.290 8.410 0.880 RESID 21 (E): N 121.542 121.542 127.456 -5.914 RESID 21 (E): HA 4.100 4.100 3.818 0.282 RESID 21 (E): C 177.265 177.265 176.649 0.616 RESID 21 (E): CA 58.795 58.795 59.168 -0.373 RESID 21 (E): CB 29.908 29.908 27.819 2.089 RESID 21 (E): H 9.066 9.066 9.299 -0.233 RESID 22 (N): N 115.336 115.336 120.660 -5.324 RESID 22 (N): HA 4.748 4.748 4.623 0.125 RESID 22 (N): C 174.806 174.806 176.473 -1.667 RESID 22 (N): CA 53.129 53.129 54.053 -0.924 RESID 22 (N): CB 39.020 39.020 40.276 -1.256 RESID 22 (N): H 8.257 8.257 8.546 -0.289 RESID 23 (G): N 107.564 107.564 107.412 0.152 RESID 23 (G): C 172.948 172.948 173.845 -0.897 RESID 23 (G): CA 44.696 44.696 44.799 -0.103 RESID 23 (G): H 7.866 7.866 8.325 -0.459 RESID 24 (D): N 120.038 120.038 122.398 -2.360 RESID 24 (D): HA 4.628 4.628 4.610 0.018 RESID 24 (D): C 175.559 175.559 175.206 0.353 RESID 24 (D): CA 54.453 54.453 53.535 0.918 RESID 24 (D): CB 41.544 41.544 39.278 2.267 RESID 24 (D): H 8.370 8.370 7.826 0.544 RESID 25 (D): N 120.666 120.666 120.032 0.634 RESID 25 (D): HA 4.921 4.921 4.742 0.179 RESID 25 (D): C 176.258 176.258 176.214 0.044 RESID 25 (D): CA 54.973 54.973 54.209 0.764 RESID 25 (D): CB 42.488 42.488 41.431 1.057 RESID 25 (D): H 8.698 8.698 8.017 0.681 RESID 26 (V): N 120.541 120.541 122.293 -1.752 RESID 26 (V): HA 4.346 4.346 4.205 0.141 RESID 26 (V): C 174.724 174.724 175.333 -0.609 RESID 26 (V): CA 60.847 60.847 61.840 -0.993 RESID 26 (V): CB 34.500 34.500 33.041 1.459 RESID 26 (V): H 9.365 9.365 8.634 0.731 RESID 27 (F): N 130.752 130.752 129.038 1.714 RESID 27 (F): HA 3.530 3.530 4.812 -1.282 RESID 27 (F): C 172.517 172.517 174.314 -1.797 RESID 27 (F): CA 58.978 58.978 57.636 1.342 RESID 27 (F): CB 39.934 39.934 40.085 -0.151 RESID 27 (F): H 8.335 8.335 8.781 -0.446 RESID 28 (V): N 124.530 124.530 126.967 -2.437 RESID 28 (V): HA 4.393 4.393 4.310 0.083 RESID 28 (V): C 170.556 170.556 173.566 -3.010 RESID 28 (V): CA 57.706 57.706 59.067 -1.361 RESID 28 (V): CB 34.597 34.597 34.901 -0.304 RESID 28 (V): H 7.411 7.411 8.058 -0.647 RESID 29 (H): N 127.448 127.448 117.504 9.944 RESID 29 (H): HA 4.559 4.559 4.848 -0.289 RESID 29 (H): C 177.582 177.582 175.610 1.972 RESID 29 (H): CA 55.739 55.739 53.943 1.796 RESID 29 (H): CB 33.542 33.542 32.609 0.933 RESID 29 (H): H 8.561 8.561 8.002 0.559 RESID 30 (F): N 122.691 122.691 119.732 2.959 RESID 30 (F): HA 3.862 3.862 4.129 -0.267 RESID 30 (F): CA 59.990 59.990 61.896 -1.906 RESID 30 (F): CB 36.480 36.480 39.038 -2.558 RESID 30 (F): H 7.970 7.970 8.293 -0.323 RESID 31 (S): N 118.356 118.356 112.766 5.590 RESID 31 (S): HA 3.858 3.858 4.219 -0.361 RESID 31 (S): C 175.382 175.382 174.712 0.670 RESID 31 (S): CA 59.761 59.761 59.421 0.340 RESID 31 (S): CB 62.630 62.630 63.016 -0.386 RESID 31 (S): H 7.623 7.623 8.470 -0.847 RESID 32 (A): N 124.536 124.536 122.637 1.899 RESID 32 (A): HA 4.405 4.405 4.413 -0.008 RESID 32 (A): C 177.706 177.706 177.016 0.690 RESID 32 (A): CA 52.384 52.384 51.934 0.450 RESID 32 (A): CB 21.173 21.173 20.302 0.871 RESID 32 (A): H 7.902 7.902 7.369 0.533 RESID 33 (I): N 121.051 121.051 119.776 1.275 RESID 33 (I): HA 3.841 3.841 3.800 0.041 RESID 33 (I): C 175.517 175.517 176.378 -0.861 RESID 33 (I): CA 62.252 62.252 62.467 -0.215 RESID 33 (I): CB 37.984 37.984 38.197 -0.213 RESID 33 (I): H 7.595 7.595 7.284 0.311 RESID 34 (Q): N 126.803 126.803 123.616 3.187 RESID 34 (Q): HA 4.255 4.255 4.248 0.007 RESID 34 (Q): C 176.167 176.167 176.034 0.133 RESID 34 (Q): CA 55.872 55.872 55.518 0.354 RESID 34 (Q): CB 29.510 29.510 28.099 1.411 RESID 34 (Q): H 8.714 8.714 8.067 0.647 RESID 35 (G): N 110.928 110.928 108.971 1.957 RESID 35 (G): C 172.763 172.763 173.614 -0.851 RESID 35 (G): CA 44.838 44.838 44.396 0.442 RESID 35 (G): H 8.411 8.411 7.223 1.188 RESID 36 (D): N 119.994 119.994 126.055 -6.061 RESID 36 (D): HA 4.799 4.799 4.473 0.326 RESID 36 (D): C 176.584 176.584 176.837 -0.253 RESID 36 (D): CA 53.957 53.957 54.094 -0.138 RESID 36 (D): CB 42.297 42.297 41.396 0.901 RESID 36 (D): H 8.319 8.319 8.259 0.060 RESID 37 (G): N 108.688 108.688 113.890 -5.202 RESID 37 (G): C 176.528 176.528 173.928 2.600 RESID 37 (G): CA 44.676 44.676 45.120 -0.444 RESID 37 (G): H 8.390 8.390 8.262 0.128 RESID 38 (F): N 122.793 122.793 124.170 -1.377 RESID 38 (F): HA 4.767 4.767 4.595 0.172 RESID 38 (F): C 175.402 175.402 175.082 0.320 RESID 38 (F): CA 59.992 59.992 57.741 2.251 RESID 38 (F): CB 39.043 39.043 37.907 1.136 RESID 38 (F): H 8.423 8.423 8.288 0.135 RESID 39 (K): N 123.349 123.349 124.636 -1.287 RESID 39 (K): HA 4.333 4.333 4.677 -0.344 RESID 39 (K): C 169.990 169.990 175.945 -5.955 RESID 39 (K): CA 55.478 55.478 54.682 0.796 RESID 39 (K): CB 32.335 32.335 35.285 -2.950 RESID 39 (K): H 8.592 8.592 8.375 0.217 RESID 40 (S): N 113.941 113.941 118.011 -4.070 RESID 40 (S): HA 3.673 3.673 4.643 -0.970 RESID 40 (S): CA 57.015 57.015 57.352 -0.337 RESID 40 (S): CB 64.589 64.589 63.907 0.682 RESID 40 (S): H 7.444 7.444 8.563 -1.119 RESID 41 (L): N 117.107 117.107 126.119 -9.012 RESID 41 (L): HA 4.394 4.394 4.119 0.275 RESID 41 (L): C 173.917 173.917 175.795 -1.878 RESID 41 (L): CA 52.414 52.414 54.956 -2.542 RESID 41 (L): CB 46.815 46.815 42.421 4.394 RESID 41 (L): H 5.598 5.598 8.157 -2.559 RESID 42 (D): N 118.896 118.896 124.191 -5.295 RESID 42 (D): HA 4.894 4.894 4.514 0.380 RESID 42 (D): C 175.559 175.559 175.915 -0.356 RESID 42 (D): CA 52.777 52.777 54.693 -1.916 RESID 42 (D): CB 42.970 42.970 41.498 1.472 RESID 42 (D): H 8.156 8.156 8.224 -0.068 RESID 43 (E): N 121.023 121.023 123.079 -2.056 RESID 43 (E): HA 3.518 3.518 4.391 -0.873 RESID 43 (E): C 177.211 177.211 177.570 -0.359 RESID 43 (E): CA 58.444 58.444 56.874 1.570 RESID 43 (E): CB 29.531 29.531 29.136 0.395 RESID 43 (E): H 8.689 8.689 8.620 0.069 RESID 44 (G): N 113.916 113.916 113.739 0.177 RESID 44 (G): C 173.870 173.870 174.110 -0.240 RESID 44 (G): CA 45.194 45.194 44.672 0.522 RESID 44 (G): H 8.971 8.971 9.239 -0.268 RESID 45 (Q): N 120.533 120.533 121.377 -0.844 RESID 45 (Q): HA 4.177 4.177 4.271 -0.094 RESID 45 (Q): C 175.454 175.454 174.558 0.896 RESID 45 (Q): CA 56.105 56.105 54.928 1.177 RESID 45 (Q): CB 30.398 30.398 29.758 0.640 RESID 45 (Q): H 7.634 7.634 7.753 -0.119 RESID 46 (A): N 130.118 130.118 129.959 0.159 RESID 46 (A): HA 4.933 4.933 4.776 0.157 RESID 46 (A): C 178.148 178.148 176.269 1.879 RESID 46 (A): CA 52.206 52.206 51.063 1.143 RESID 46 (A): CB 18.983 18.983 19.183 -0.200 RESID 46 (A): H 8.894 8.894 8.569 0.325 RESID 47 (V): N 114.581 114.581 120.527 -5.946 RESID 47 (V): HA 5.408 5.408 4.636 0.772 RESID 47 (V): C 175.654 175.654 174.758 0.896 RESID 47 (V): CA 58.872 58.872 59.750 -0.878 RESID 47 (V): CB 37.129 37.129 34.382 2.747 RESID 47 (V): H 8.591 8.591 9.115 -0.524 RESID 48 (T): N 113.346 113.346 115.218 -1.872 RESID 48 (T): HA 5.398 5.398 5.190 0.208 RESID 48 (T): C 177.527 177.527 174.167 3.360 RESID 48 (T): CA 60.253 60.253 60.045 0.208 RESID 48 (T): CB 71.323 71.323 69.599 1.724 RESID 48 (T): H 8.943 8.943 8.762 0.181 RESID 49 (F): N 116.531 116.531 122.920 -6.389 RESID 49 (F): HA 5.003 5.003 5.793 -0.790 RESID 49 (F): C 171.900 171.900 174.210 -2.310 RESID 49 (F): CA 56.589 56.589 54.891 1.698 RESID 49 (F): CB 39.741 39.741 41.838 -2.097 RESID 49 (F): H 8.214 8.214 7.762 0.452 RESID 50 (D): N 118.134 118.134 121.288 -3.154 RESID 50 (D): HA 5.167 5.167 4.995 0.172 RESID 50 (D): C 175.559 175.559 174.850 0.709 RESID 50 (D): CA 53.971 53.971 53.930 0.041 RESID 50 (D): CB 43.986 43.986 43.422 0.564 RESID 50 (D): H 8.862 8.862 8.832 0.030 RESID 51 (V): N 120.815 120.815 123.028 -2.213 RESID 51 (V): HA 4.770 4.770 4.773 -0.003 RESID 51 (V): C 175.378 175.378 175.026 0.352 RESID 51 (V): CA 62.046 62.046 60.782 1.264 RESID 51 (V): CB 33.854 33.854 33.748 0.106 RESID 51 (V): H 8.700 8.700 8.644 0.056 RESID 52 (E): N 127.575 127.575 128.727 -1.152 RESID 52 (E): HA 4.780 4.780 4.765 0.015 RESID 52 (E): C 175.436 175.436 174.851 0.585 RESID 52 (E): CA 54.133 54.133 54.688 -0.555 RESID 52 (E): CB 32.295 32.295 33.484 -1.189 RESID 52 (E): H 9.062 9.062 9.264 -0.202 RESID 53 (E): N 124.119 124.119 121.595 2.524 RESID 53 (E): HA 4.260 4.260 4.437 -0.177 RESID 53 (E): C 176.436 176.436 175.880 0.556 RESID 53 (E): CA 56.417 56.417 55.862 0.555 RESID 53 (E): CB 29.392 29.392 31.332 -1.940 RESID 53 (E): H 8.808 8.808 8.710 0.098 RESID 54 (G): N 113.794 113.794 111.816 1.978 RESID 54 (G): C 175.559 175.559 174.097 1.462 RESID 54 (G): CA 44.527 44.527 44.245 0.282 RESID 54 (G): H 7.822 7.822 8.113 -0.291 RESID 55 (Q): N 121.059 121.059 117.721 3.338 RESID 55 (Q): HA 4.757 4.757 4.121 0.636 RESID 55 (Q): C 177.419 177.419 177.683 -0.264 RESID 55 (Q): CA 58.624 58.624 57.478 1.146 RESID 55 (Q): CB 29.233 29.233 28.755 0.478 RESID 55 (Q): H 8.685 8.685 8.120 0.565 RESID 56 (R): N 116.444 116.444 120.077 -3.633 RESID 56 (R): HA 4.426 4.426 4.307 0.119 RESID 56 (R): C 175.110 175.110 175.927 -0.817 RESID 56 (R): CA 54.836 54.836 56.127 -1.291 RESID 56 (R): CB 30.092 30.092 30.774 -0.682 RESID 56 (R): H 8.491 8.491 8.316 0.175 RESID 57 (G): N 107.667 107.667 106.305 1.362 RESID 57 (G): CA 44.201 44.201 44.530 -0.329 RESID 57 (G): H 7.316 7.316 7.615 -0.299 RESID 58 (P): HA 4.810 4.810 5.020 -0.210 RESID 58 (P): C 176.345 176.345 175.760 0.585 RESID 58 (P): CA 63.118 63.118 62.577 0.541 RESID 58 (P): CB 32.517 32.517 31.924 0.593 RESID 59 (Q): N 121.136 121.136 122.317 -1.181 RESID 59 (Q): HA 5.160 5.160 5.246 -0.086 RESID 59 (Q): C 173.910 173.910 174.080 -0.170 RESID 59 (Q): CA 54.284 54.284 53.181 1.103 RESID 59 (Q): CB 32.688 32.688 33.073 -0.385 RESID 59 (Q): H 9.086 9.086 9.146 -0.060 RESID 60 (A): N 123.241 123.241 123.290 -0.049 RESID 60 (A): HA 4.878 4.878 5.169 -0.291 RESID 60 (A): C 176.210 176.210 175.410 0.800 RESID 60 (A): CA 51.216 51.216 50.283 0.933 RESID 60 (A): CB 20.271 20.271 20.708 -0.437 RESID 60 (A): H 8.796 8.796 8.661 0.135 RESID 61 (A): N 123.741 123.741 124.984 -1.243 RESID 61 (A): HA 4.670 4.670 4.795 -0.125 RESID 61 (A): C 175.840 175.840 175.726 0.114 RESID 61 (A): CA 50.868 50.868 50.407 0.461 RESID 61 (A): CB 23.063 23.063 22.739 0.324 RESID 61 (A): H 9.165 9.165 9.159 0.006 RESID 62 (N): N 118.727 118.727 117.643 1.084 RESID 62 (N): HA 4.250 4.250 4.328 -0.078 RESID 62 (N): C 178.093 178.093 174.061 4.032 RESID 62 (N): CA 53.967 53.967 54.179 -0.212 RESID 62 (N): CB 37.229 37.229 36.192 1.037 RESID 62 (N): H 9.288 9.288 8.914 0.374 RESID 63 (V): N 116.869 116.869 121.311 -4.442 RESID 63 (V): HA 4.383 4.383 4.167 0.216 RESID 63 (V): C 175.378 175.378 174.405 0.973 RESID 63 (V): CA 63.116 63.116 62.425 0.691 RESID 63 (V): CB 31.509 31.509 31.258 0.251 RESID 63 (V): H 8.129 8.129 8.582 -0.453 RESID 64 (Q): N 127.534 127.534 126.368 1.166 RESID 64 (Q): HA 4.777 4.777 5.004 -0.227 RESID 64 (Q): CA 54.133 54.133 53.640 0.493 RESID 64 (Q): CB 32.174 32.174 32.568 -0.394 RESID 64 (Q): H 9.104 9.104 8.262 0.842 RESID 65 (K): N 122.593 122.593 118.477 4.116 RESID 65 (K): HA 4.295 4.295 4.438 -0.143 RESID 65 (K): C 175.520 175.520 175.928 -0.408 RESID 65 (K): CA 57.760 57.760 55.316 2.444 RESID 65 (K): CB 32.714 32.714 33.613 -0.899 RESID 65 (K): H 8.637 8.637 8.268 0.369 N HA C CA CB H RESID 3 (Q): -4.421 0.011 1.122 0.047 -0.552 0.218 RESID 4 (G): -3.618 ----- -0.279 0.609 ----- -0.416 RESID 5 (T): -3.038 0.173 -0.380 -1.515 1.730 0.049 RESID 6 (V): -3.759 -0.389 -0.351 2.923 1.948 -0.031 RESID 7 (K): 7.613 -0.042 -0.599 0.465 2.434 1.332 RESID 8 (W): -7.990 -0.378 -0.378 0.362 0.707 0.468 RESID 9 (F): -1.099 -0.611 -1.938 4.258 1.921 0.872 RESID 10 (N): 3.555 0.428 -0.250 0.152 1.253 -0.197 RESID 11 (A): 3.016 -0.139 -2.338 -0.389 -0.398 1.646 RESID 12 (E): -1.027 -0.136 -2.381 -0.195 -0.398 -0.205 RESID 13 (K): -2.054 -0.253 -0.109 0.811 0.143 -0.453 RESID 14 (G): -2.694 ----- -0.719 1.345 ----- -0.107 RESID 15 (F): -4.281 -0.471 -1.567 -1.353 2.128 -0.883 RESID 16 (G): 0.643 ----- 2.350 -0.310 ----- 0.213 RESID 17 (F): -3.616 -0.272 0.024 -0.017 2.486 -0.538 RESID 18 (I): 0.022 -0.526 -0.852 0.312 0.741 0.799 RESID 19 (E): 0.333 0.476 0.208 -0.569 2.277 0.827 RESID 20 (R): -5.088 -0.634 0.223 0.126 1.193 0.880 RESID 21 (E): -5.914 0.282 0.616 -0.373 2.089 -0.233 RESID 22 (N): -5.324 0.125 -1.667 -0.924 -1.256 -0.289 RESID 23 (G): 0.152 ----- -0.897 -0.103 ----- -0.459 RESID 24 (D): -2.360 0.018 0.353 0.918 2.267 0.544 RESID 25 (D): 0.634 0.179 0.044 0.764 1.057 0.681 RESID 26 (V): -1.752 0.141 -0.609 -0.993 1.459 0.731 RESID 27 (F): 1.714 -1.282 -1.797 1.342 -0.151 -0.446 RESID 28 (V): -2.437 0.083 -3.010 -1.361 -0.304 -0.647 RESID 29 (H): 9.944 -0.289 1.972 1.796 0.933 0.559 RESID 30 (F): 2.959 -0.267 ----- -1.906 -2.558 -0.323 RESID 31 (S): 5.590 -0.361 0.670 0.340 -0.386 -0.847 RESID 32 (A): 1.899 -0.008 0.690 0.450 0.871 0.533 RESID 33 (I): 1.275 0.041 -0.861 -0.215 -0.213 0.311 RESID 34 (Q): 3.187 0.007 0.133 0.354 1.411 0.647 RESID 35 (G): 1.957 ----- -0.851 0.442 ----- 1.188 RESID 36 (D): -6.061 0.326 -0.253 -0.138 0.901 0.060 RESID 37 (G): -5.202 ----- 2.600 -0.444 ----- 0.128 RESID 38 (F): -1.377 0.172 0.320 2.251 1.136 0.135 RESID 39 (K): -1.287 -0.344 -5.955 0.796 -2.950 0.217 RESID 40 (S): -4.070 -0.970 ----- -0.337 0.682 -1.119 RESID 41 (L): -9.012 0.275 -1.878 -2.542 4.394 -2.559 RESID 42 (D): -5.295 0.380 -0.356 -1.916 1.472 -0.068 RESID 43 (E): -2.056 -0.873 -0.359 1.570 0.395 0.069 RESID 44 (G): 0.177 ----- -0.240 0.522 ----- -0.268 RESID 45 (Q): -0.844 -0.094 0.896 1.177 0.640 -0.119 RESID 46 (A): 0.159 0.157 1.879 1.143 -0.200 0.325 RESID 47 (V): -5.946 0.772 0.896 -0.878 2.747 -0.524 RESID 48 (T): -1.872 0.208 3.360 0.208 1.724 0.181 RESID 49 (F): -6.389 -0.790 -2.310 1.698 -2.097 0.452 RESID 50 (D): -3.154 0.172 0.709 0.041 0.564 0.030 RESID 51 (V): -2.213 -0.003 0.352 1.264 0.106 0.056 RESID 52 (E): -1.152 0.015 0.585 -0.555 -1.189 -0.202 RESID 53 (E): 2.524 -0.177 0.556 0.555 -1.940 0.098 RESID 54 (G): 1.978 ----- 1.462 0.282 ----- -0.291 RESID 55 (Q): 3.338 0.636 -0.264 1.146 0.478 0.565 RESID 56 (R): -3.633 0.119 -0.817 -1.291 -0.682 0.175 RESID 57 (G): 1.362 ----- ----- -0.329 ----- -0.299 RESID 58 (P): ----- -0.210 0.585 0.541 0.593 ----- RESID 59 (Q): -1.181 -0.086 -0.170 1.103 -0.385 -0.060 RESID 60 (A): -0.049 -0.291 0.800 0.933 -0.437 0.135 RESID 61 (A): -1.243 -0.125 0.114 0.461 0.324 0.006 RESID 62 (N): 1.084 -0.078 4.032 -0.212 1.037 0.374 RESID 63 (V): -4.442 0.216 0.973 0.691 0.251 -0.453 RESID 64 (Q): 1.166 -0.227 ----- 0.493 -0.394 0.842 RESID 65 (K): 4.116 -0.143 -0.408 2.444 -0.899 0.369 DATA CS_STAT_INFO N RMS: 3.774 ppm Count: 62 Average Difference: 1.073 +/- 3.648 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 73 Average Difference: 0.025 +/- 0.406 ppm DATA CS_STAT_INFO C RMS: 1.528 ppm Count: 60 Average Difference: 0.109 +/- 1.537 ppm DATA CS_STAT_INFO CA RMS: 1.191 ppm Count: 63 Average Difference: -0.290 +/- 1.164 ppm DATA CS_STAT_INFO CB RMS: 1.472 ppm Count: 55 Average Difference: -0.526 +/- 1.387 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 62 Average Difference: -0.075 +/- 0.638 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.926 4.926 4.360 0.566 RESID 2 (E): C 173.979 173.979 174.542 -0.563 RESID 2 (E): CB 26.849 26.849 29.894 -3.045 RESID 3 (Q): N 116.901 116.901 126.485 -9.584 RESID 3 (Q): HA 5.150 5.150 4.573 0.577 RESID 3 (Q): C 175.962 175.962 175.467 0.495 RESID 3 (Q): CA 54.124 54.124 54.992 -0.868 RESID 3 (Q): CB 31.938 31.938 29.174 2.764 RESID 3 (Q): H 8.202 8.202 8.662 -0.460 RESID 4 (G): N 108.174 108.174 114.285 -6.111 RESID 4 (G): C 172.109 172.109 173.208 -1.099 RESID 4 (G): CA 45.614 45.614 43.956 1.658 RESID 4 (G): H 8.629 8.629 8.941 -0.312 RESID 5 (T): N 114.528 114.528 115.257 -0.729 RESID 5 (T): HA 5.210 5.210 5.380 -0.170 RESID 5 (T): C 173.994 173.994 175.227 -1.233 RESID 5 (T): CA 60.077 60.077 60.087 -0.010 RESID 5 (T): CB 71.635 71.635 70.006 1.629 RESID 5 (T): H 8.417 8.417 8.168 0.249 RESID 6 (V): N 125.816 125.816 126.428 -0.612 RESID 6 (V): HA 3.521 3.521 3.986 -0.465 RESID 6 (V): C 175.620 175.620 176.424 -0.804 RESID 6 (V): CA 65.068 65.068 63.279 1.788 RESID 6 (V): CB 31.632 31.632 30.797 0.835 RESID 6 (V): H 8.908 8.908 8.604 0.304 RESID 7 (K): N 135.919 135.919 129.182 6.737 RESID 7 (K): HA 4.214 4.214 4.309 -0.095 RESID 7 (K): C 175.913 175.913 176.473 -0.560 RESID 7 (K): CA 58.754 58.754 59.242 -0.488 RESID 7 (K): CB 35.092 35.092 33.848 1.244 RESID 7 (K): H 9.260 9.260 9.093 0.167 RESID 8 (W): N 110.597 110.597 115.820 -5.223 RESID 8 (W): HA 4.567 4.567 4.960 -0.393 RESID 8 (W): C 173.327 173.327 173.181 0.146 RESID 8 (W): CA 55.871 55.871 55.840 0.031 RESID 8 (W): CB 30.675 30.675 30.751 -0.076 RESID 8 (W): H 7.372 7.372 7.749 -0.377 RESID 9 (F): N 120.373 120.373 116.745 3.628 RESID 9 (F): HA 4.180 4.180 4.500 -0.320 RESID 9 (F): C 172.561 172.561 173.367 -0.806 RESID 9 (F): CA 59.110 59.110 55.646 3.464 RESID 9 (F): CB 42.287 42.287 40.545 1.742 RESID 9 (F): H 9.265 9.265 8.334 0.931 RESID 10 (N): N 127.710 127.710 123.162 4.548 RESID 10 (N): HA 4.933 4.933 4.573 0.360 RESID 10 (N): C 174.373 174.373 175.060 -0.687 RESID 10 (N): CA 51.898 51.898 51.002 0.896 RESID 10 (N): CB 38.909 38.909 37.344 1.565 RESID 10 (N): H 8.223 8.223 8.054 0.169 RESID 11 (A): N 129.186 129.186 128.231 0.955 RESID 11 (A): HA 4.303 4.303 4.283 0.020 RESID 11 (A): C 176.087 176.087 178.655 -2.568 RESID 11 (A): CA 53.809 53.809 54.098 -0.289 RESID 11 (A): CB 18.701 18.701 18.802 -0.101 RESID 11 (A): H 9.119 9.119 7.914 1.205 RESID 12 (E): N 116.366 116.366 117.312 -0.946 RESID 12 (E): HA 4.023 4.023 4.232 -0.209 RESID 12 (E): C 175.119 175.119 177.505 -2.386 RESID 12 (E): CA 58.448 58.448 57.473 0.975 RESID 12 (E): CB 29.156 29.156 30.003 -0.847 RESID 12 (E): H 8.082 8.082 8.074 0.008 RESID 13 (K): N 113.821 113.821 117.470 -3.649 RESID 13 (K): HA 4.312 4.312 4.558 -0.246 RESID 13 (K): C 177.130 177.130 177.471 -0.341 RESID 13 (K): CA 56.812 56.812 56.038 0.774 RESID 13 (K): CB 34.614 34.614 34.690 -0.076 RESID 13 (K): H 7.273 7.273 7.703 -0.430 RESID 14 (G): N 105.929 105.929 108.135 -2.206 RESID 14 (G): C 172.485 172.485 172.605 -0.120 RESID 14 (G): CA 46.754 46.754 45.031 1.723 RESID 14 (G): H 8.370 8.370 8.483 -0.113 RESID 15 (F): N 112.060 112.060 115.842 -3.782 RESID 15 (F): HA 4.814 4.814 5.454 -0.640 RESID 15 (F): C 171.414 171.414 172.758 -1.344 RESID 15 (F): CA 53.720 53.720 55.392 -1.672 RESID 15 (F): CB 42.723 42.723 41.332 1.391 RESID 15 (F): H 6.572 6.572 7.634 -1.062 RESID 16 (G): N 105.419 105.419 105.968 -0.549 RESID 16 (G): C 173.812 173.812 171.154 2.658 RESID 16 (G): CA 44.912 44.912 44.359 0.553 RESID 16 (G): H 7.851 7.851 8.488 -0.637 RESID 17 (F): N 115.154 115.154 118.401 -3.247 RESID 17 (F): HA 5.008 5.008 5.442 -0.434 RESID 17 (F): C 174.568 174.568 174.629 -0.061 RESID 17 (F): CA 56.724 56.724 56.484 0.240 RESID 17 (F): CB 45.189 45.189 42.415 2.774 RESID 17 (F): H 7.800 7.800 8.503 -0.703 RESID 18 (I): N 122.756 122.756 123.248 -0.492 RESID 18 (I): HA 4.061 4.061 4.590 -0.529 RESID 18 (I): C 174.459 174.459 175.265 -0.806 RESID 18 (I): CA 60.156 60.156 60.111 0.045 RESID 18 (I): CB 41.379 41.379 39.567 1.812 RESID 18 (I): H 9.337 9.337 9.043 0.294 RESID 19 (E): N 126.777 126.777 127.434 -0.657 RESID 19 (E): HA 4.915 4.915 4.625 0.290 RESID 19 (E): C 175.169 175.169 175.152 0.017 RESID 19 (E): CA 54.980 54.980 55.877 -0.897 RESID 19 (E): CB 32.204 32.204 30.841 1.363 RESID 19 (E): H 9.294 9.294 8.777 0.517 RESID 20 (R): N 123.573 123.573 122.743 0.830 RESID 20 (R): HA 4.020 4.020 4.498 -0.478 RESID 20 (R): C 176.345 176.345 177.089 -0.744 RESID 20 (R): CA 55.406 55.406 55.463 -0.057 RESID 20 (R): CB 33.630 33.630 32.366 1.264 RESID 20 (R): H 9.290 9.290 8.374 0.916 RESID 21 (E): N 121.542 121.542 121.818 -0.276 RESID 21 (E): HA 4.100 4.100 4.297 -0.197 RESID 21 (E): C 177.265 177.265 176.298 0.967 RESID 21 (E): CA 58.795 58.795 58.110 0.685 RESID 21 (E): CB 29.908 29.908 28.666 1.242 RESID 21 (E): H 9.066 9.066 8.913 0.153 RESID 22 (N): N 115.336 115.336 115.873 -0.537 RESID 22 (N): HA 4.748 4.748 4.803 -0.055 RESID 22 (N): C 174.806 174.806 176.059 -1.253 RESID 22 (N): CA 53.129 53.129 53.036 0.093 RESID 22 (N): CB 39.020 39.020 38.775 0.245 RESID 22 (N): H 8.257 8.257 7.929 0.328 RESID 23 (G): N 107.564 107.564 108.736 -1.172 RESID 23 (G): C 172.948 172.948 173.727 -0.779 RESID 23 (G): CA 44.696 44.696 45.568 -0.872 RESID 23 (G): H 7.866 7.866 8.120 -0.254 RESID 24 (D): N 120.038 120.038 121.511 -1.473 RESID 24 (D): HA 4.628 4.628 4.653 -0.025 RESID 24 (D): C 175.559 175.559 175.813 -0.254 RESID 24 (D): CA 54.453 54.453 53.226 1.227 RESID 24 (D): CB 41.544 41.544 40.589 0.955 RESID 24 (D): H 8.370 8.370 8.095 0.275 RESID 25 (D): N 120.666 120.666 126.617 -5.951 RESID 25 (D): HA 4.921 4.921 4.639 0.282 RESID 25 (D): C 176.258 176.258 176.335 -0.077 RESID 25 (D): CA 54.973 54.973 55.212 -0.239 RESID 25 (D): CB 42.488 42.488 40.762 1.726 RESID 25 (D): H 8.698 8.698 8.099 0.599 RESID 26 (V): N 120.541 120.541 123.657 -3.116 RESID 26 (V): HA 4.346 4.346 4.095 0.251 RESID 26 (V): C 174.724 174.724 175.302 -0.578 RESID 26 (V): CA 60.847 60.847 62.279 -1.432 RESID 26 (V): CB 34.500 34.500 32.554 1.946 RESID 26 (V): H 9.365 9.365 8.832 0.533 RESID 27 (F): N 130.752 130.752 129.732 1.020 RESID 27 (F): HA 3.530 3.530 4.607 -1.077 RESID 27 (F): C 172.517 172.517 173.678 -1.161 RESID 27 (F): CA 58.978 58.978 56.682 2.296 RESID 27 (F): CB 39.934 39.934 40.613 -0.679 RESID 27 (F): H 8.335 8.335 9.152 -0.817 RESID 28 (V): N 124.530 124.530 126.454 -1.924 RESID 28 (V): HA 4.393 4.393 4.220 0.173 RESID 28 (V): C 170.556 170.556 173.004 -2.448 RESID 28 (V): CA 57.706 57.706 59.049 -1.343 RESID 28 (V): CB 34.597 34.597 35.742 -1.145 RESID 28 (V): H 7.411 7.411 8.381 -0.970 RESID 29 (H): N 127.448 127.448 125.859 1.589 RESID 29 (H): HA 4.559 4.559 4.971 -0.412 RESID 29 (H): C 177.582 177.582 176.860 0.722 RESID 29 (H): CA 55.739 55.739 53.614 2.125 RESID 29 (H): CB 33.542 33.542 33.056 0.486 RESID 29 (H): H 8.561 8.561 8.479 0.082 RESID 30 (F): N 122.691 122.691 122.226 0.465 RESID 30 (F): HA 3.862 3.862 4.021 -0.159 RESID 30 (F): CA 59.990 59.990 60.555 -0.565 RESID 30 (F): CB 36.480 36.480 38.408 -1.928 RESID 30 (F): H 7.970 7.970 8.607 -0.637 RESID 31 (S): N 118.356 118.356 113.933 4.423 RESID 31 (S): HA 3.858 3.858 4.109 -0.251 RESID 31 (S): C 175.382 175.382 175.187 0.195 RESID 31 (S): CA 59.761 59.761 58.475 1.286 RESID 31 (S): CB 62.630 62.630 63.135 -0.505 RESID 31 (S): H 7.623 7.623 7.382 0.241 RESID 32 (A): N 124.536 124.536 123.252 1.284 RESID 32 (A): HA 4.405 4.405 4.379 0.026 RESID 32 (A): C 177.706 177.706 177.179 0.527 RESID 32 (A): CA 52.384 52.384 52.441 -0.057 RESID 32 (A): CB 21.173 21.173 19.847 1.326 RESID 32 (A): H 7.902 7.902 7.650 0.252 RESID 33 (I): N 121.051 121.051 118.514 2.537 RESID 33 (I): HA 3.841 3.841 3.866 -0.025 RESID 33 (I): C 175.517 175.517 174.989 0.528 RESID 33 (I): CA 62.252 62.252 60.878 1.374 RESID 33 (I): CB 37.984 37.984 38.817 -0.833 RESID 33 (I): H 7.595 7.595 7.241 0.354 RESID 34 (Q): N 126.803 126.803 122.394 4.409 RESID 34 (Q): HA 4.255 4.255 4.240 0.015 RESID 34 (Q): C 176.167 176.167 176.284 -0.117 RESID 34 (Q): CA 55.872 55.872 56.109 -0.237 RESID 34 (Q): CB 29.510 29.510 29.137 0.373 RESID 34 (Q): H 8.714 8.714 8.434 0.280 RESID 35 (G): N 110.928 110.928 111.454 -0.526 RESID 35 (G): C 172.763 172.763 173.464 -0.701 RESID 35 (G): CA 44.838 44.838 44.847 -0.009 RESID 35 (G): H 8.411 8.411 8.824 -0.413 RESID 36 (D): N 119.994 119.994 120.314 -0.320 RESID 36 (D): HA 4.799 4.799 4.769 0.030 RESID 36 (D): C 176.584 176.584 175.921 0.663 RESID 36 (D): CA 53.957 53.957 52.986 0.971 RESID 36 (D): CB 42.297 42.297 42.939 -0.642 RESID 36 (D): H 8.319 8.319 7.517 0.802 RESID 37 (G): N 108.688 108.688 110.934 -2.246 RESID 37 (G): C 176.528 176.528 173.442 3.086 RESID 37 (G): CA 44.676 44.676 44.957 -0.281 RESID 37 (G): H 8.390 8.390 8.336 0.054 RESID 38 (F): N 122.793 122.793 123.985 -1.192 RESID 38 (F): HA 4.767 4.767 4.684 0.083 RESID 38 (F): C 175.402 175.402 175.469 -0.067 RESID 38 (F): CA 59.992 59.992 57.148 2.844 RESID 38 (F): CB 39.043 39.043 39.754 -0.711 RESID 38 (F): H 8.423 8.423 8.220 0.203 RESID 39 (K): N 123.349 123.349 122.993 0.356 RESID 39 (K): HA 4.333 4.333 4.159 0.174 RESID 39 (K): C 169.990 169.990 175.993 -6.003 RESID 39 (K): CA 55.478 55.478 57.126 -1.648 RESID 39 (K): CB 32.335 32.335 32.694 -0.359 RESID 39 (K): H 8.592 8.592 8.578 0.014 RESID 40 (S): N 113.941 113.941 113.746 0.195 RESID 40 (S): HA 3.673 3.673 4.414 -0.741 RESID 40 (S): CA 57.015 57.015 56.717 0.298 RESID 40 (S): CB 64.589 64.589 65.069 -0.479 RESID 40 (S): H 7.444 7.444 7.649 -0.205 RESID 41 (L): N 117.107 117.107 126.516 -9.409 RESID 41 (L): HA 4.394 4.394 4.173 0.221 RESID 41 (L): C 173.917 173.917 176.195 -2.278 RESID 41 (L): CA 52.414 52.414 53.905 -1.491 RESID 41 (L): CB 46.815 46.815 41.786 5.029 RESID 41 (L): H 5.598 5.598 8.064 -2.466 RESID 42 (D): N 118.896 118.896 122.959 -4.063 RESID 42 (D): HA 4.894 4.894 4.536 0.358 RESID 42 (D): C 175.559 175.559 175.707 -0.148 RESID 42 (D): CA 52.777 52.777 54.259 -1.482 RESID 42 (D): CB 42.970 42.970 41.748 1.222 RESID 42 (D): H 8.156 8.156 8.106 0.050 RESID 43 (E): N 121.023 121.023 121.949 -0.926 RESID 43 (E): HA 3.518 3.518 4.401 -0.883 RESID 43 (E): C 177.211 177.211 176.880 0.331 RESID 43 (E): CA 58.444 58.444 56.577 1.867 RESID 43 (E): CB 29.531 29.531 28.051 1.480 RESID 43 (E): H 8.689 8.689 8.876 -0.187 RESID 44 (G): N 113.916 113.916 112.308 1.608 RESID 44 (G): C 173.870 173.870 173.858 0.012 RESID 44 (G): CA 45.194 45.194 44.739 0.455 RESID 44 (G): H 8.971 8.971 8.193 0.778 RESID 45 (Q): N 120.533 120.533 121.100 -0.567 RESID 45 (Q): HA 4.177 4.177 4.272 -0.095 RESID 45 (Q): C 175.454 175.454 174.420 1.034 RESID 45 (Q): CA 56.105 56.105 54.809 1.296 RESID 45 (Q): CB 30.398 30.398 29.978 0.420 RESID 45 (Q): H 7.634 7.634 7.784 -0.150 RESID 46 (A): N 130.118 130.118 129.356 0.762 RESID 46 (A): HA 4.933 4.933 5.435 -0.502 RESID 46 (A): C 178.148 178.148 176.316 1.832 RESID 46 (A): CA 52.206 52.206 50.531 1.675 RESID 46 (A): CB 18.983 18.983 19.968 -0.986 RESID 46 (A): H 8.894 8.894 8.399 0.494 RESID 47 (V): N 114.581 114.581 119.860 -5.279 RESID 47 (V): HA 5.408 5.408 4.650 0.758 RESID 47 (V): C 175.654 175.654 174.474 1.180 RESID 47 (V): CA 58.872 58.872 59.553 -0.681 RESID 47 (V): CB 37.129 37.129 35.490 1.639 RESID 47 (V): H 8.591 8.591 9.023 -0.432 RESID 48 (T): N 113.346 113.346 115.297 -1.951 RESID 48 (T): HA 5.398 5.398 5.128 0.270 RESID 48 (T): C 177.527 177.527 174.928 2.599 RESID 48 (T): CA 60.253 60.253 60.058 0.195 RESID 48 (T): CB 71.323 71.323 68.369 2.954 RESID 48 (T): H 8.943 8.943 8.492 0.451 RESID 49 (F): N 116.531 116.531 122.857 -6.326 RESID 49 (F): HA 5.003 5.003 5.753 -0.750 RESID 49 (F): C 171.900 171.900 173.605 -1.705 RESID 49 (F): CA 56.589 56.589 54.622 1.967 RESID 49 (F): CB 39.741 39.741 41.567 -1.826 RESID 49 (F): H 8.214 8.214 8.318 -0.104 RESID 50 (D): N 118.134 118.134 120.304 -2.170 RESID 50 (D): HA 5.167 5.167 5.298 -0.131 RESID 50 (D): C 175.559 175.559 175.406 0.153 RESID 50 (D): CA 53.971 53.971 53.018 0.953 RESID 50 (D): CB 43.986 43.986 43.908 0.078 RESID 50 (D): H 8.862 8.862 8.562 0.300 RESID 51 (V): N 120.815 120.815 126.858 -6.043 RESID 51 (V): HA 4.770 4.770 4.094 0.676 RESID 51 (V): C 175.378 175.378 175.006 0.372 RESID 51 (V): CA 62.046 62.046 63.375 -1.329 RESID 51 (V): CB 33.854 33.854 32.825 1.029 RESID 51 (V): H 8.700 8.700 9.264 -0.564 RESID 52 (E): N 127.575 127.575 130.390 -2.815 RESID 52 (E): HA 4.780 4.780 4.691 0.089 RESID 52 (E): C 175.436 175.436 175.630 -0.194 RESID 52 (E): CA 54.133 54.133 54.529 -0.396 RESID 52 (E): CB 32.295 32.295 31.723 0.572 RESID 52 (E): H 9.062 9.062 8.979 0.083 RESID 53 (E): N 124.119 124.119 124.053 0.066 RESID 53 (E): HA 4.260 4.260 5.103 -0.843 RESID 53 (E): C 176.436 176.436 176.036 0.400 RESID 53 (E): CA 56.417 56.417 55.663 0.753 RESID 53 (E): CB 29.392 29.392 30.498 -1.106 RESID 53 (E): H 8.808 8.808 8.822 -0.014 RESID 54 (G): N 113.794 113.794 113.468 0.326 RESID 54 (G): C 175.559 175.559 174.822 0.737 RESID 54 (G): CA 44.527 44.527 44.986 -0.459 RESID 54 (G): H 7.822 7.822 8.617 -0.795 RESID 55 (Q): N 121.059 121.059 119.701 1.358 RESID 55 (Q): HA 4.757 4.757 4.116 0.641 RESID 55 (Q): C 177.419 177.419 177.308 0.111 RESID 55 (Q): CA 58.624 58.624 58.403 0.221 RESID 55 (Q): CB 29.233 29.233 28.754 0.479 RESID 55 (Q): H 8.685 8.685 8.750 -0.065 RESID 56 (R): N 116.444 116.444 117.297 -0.853 RESID 56 (R): HA 4.426 4.426 4.354 0.072 RESID 56 (R): C 175.110 175.110 176.460 -1.350 RESID 56 (R): CA 54.836 54.836 54.896 -0.060 RESID 56 (R): CB 30.092 30.092 29.452 0.640 RESID 56 (R): H 8.491 8.491 8.208 0.283 RESID 57 (G): N 107.667 107.667 107.744 -0.077 RESID 57 (G): CA 44.201 44.201 44.805 -0.604 RESID 57 (G): H 7.316 7.316 7.896 -0.580 RESID 58 (P): HA 4.810 4.810 4.710 0.100 RESID 58 (P): C 176.345 176.345 174.744 1.601 RESID 58 (P): CA 63.118 63.118 62.532 0.585 RESID 58 (P): CB 32.517 32.517 31.391 1.126 RESID 59 (Q): N 121.136 121.136 126.649 -5.513 RESID 59 (Q): HA 5.160 5.160 5.339 -0.179 RESID 59 (Q): C 173.910 173.910 174.485 -0.575 RESID 59 (Q): CA 54.284 54.284 53.654 0.631 RESID 59 (Q): CB 32.688 32.688 32.167 0.521 RESID 59 (Q): H 9.086 9.086 9.180 -0.094 RESID 60 (A): N 123.241 123.241 130.055 -6.814 RESID 60 (A): HA 4.878 4.878 4.417 0.461 RESID 60 (A): C 176.210 176.210 175.517 0.693 RESID 60 (A): CA 51.216 51.216 51.619 -0.403 RESID 60 (A): CB 20.271 20.271 19.310 0.961 RESID 60 (A): H 8.796 8.796 8.877 -0.081 RESID 61 (A): N 123.741 123.741 126.736 -2.995 RESID 61 (A): HA 4.670 4.670 4.608 0.062 RESID 61 (A): C 175.840 175.840 175.772 0.068 RESID 61 (A): CA 50.868 50.868 50.419 0.449 RESID 61 (A): CB 23.063 23.063 22.450 0.613 RESID 61 (A): H 9.165 9.165 8.656 0.509 RESID 62 (N): N 118.727 118.727 117.992 0.735 RESID 62 (N): HA 4.250 4.250 4.387 -0.137 RESID 62 (N): C 178.093 178.093 173.804 4.289 RESID 62 (N): CA 53.967 53.967 54.242 -0.275 RESID 62 (N): CB 37.229 37.229 37.441 -0.212 RESID 62 (N): H 9.288 9.288 8.824 0.464 RESID 63 (V): N 116.869 116.869 122.022 -5.153 RESID 63 (V): HA 4.383 4.383 4.123 0.260 RESID 63 (V): C 175.378 175.378 174.795 0.583 RESID 63 (V): CA 63.116 63.116 62.371 0.745 RESID 63 (V): CB 31.509 31.509 31.496 0.013 RESID 63 (V): H 8.129 8.129 8.011 0.118 RESID 64 (Q): N 127.534 127.534 127.137 0.397 RESID 64 (Q): HA 4.777 4.777 4.647 0.130 RESID 64 (Q): CA 54.133 54.133 53.946 0.187 RESID 64 (Q): CB 32.174 32.174 32.040 0.134 RESID 64 (Q): H 9.104 9.104 8.848 0.256 RESID 65 (K): N 122.593 122.593 121.497 1.096 RESID 65 (K): HA 4.295 4.295 4.303 -0.008 RESID 65 (K): C 175.520 175.520 176.079 -0.559 RESID 65 (K): CA 57.760 57.760 56.723 1.037 RESID 65 (K): CB 32.714 32.714 32.863 -0.149 RESID 65 (K): H 8.637 8.637 8.526 0.111 N HA C CA CB H RESID 3 (Q): -9.584 0.577 0.495 -0.868 2.764 -0.460 RESID 4 (G): -6.111 ----- -1.099 1.658 ----- -0.312 RESID 5 (T): -0.729 -0.170 -1.233 -0.010 1.629 0.249 RESID 6 (V): -0.612 -0.465 -0.804 1.788 0.835 0.304 RESID 7 (K): 6.737 -0.095 -0.560 -0.488 1.244 0.167 RESID 8 (W): -5.223 -0.393 0.146 0.031 -0.076 -0.377 RESID 9 (F): 3.628 -0.320 -0.806 3.464 1.742 0.931 RESID 10 (N): 4.548 0.360 -0.687 0.896 1.565 0.169 RESID 11 (A): 0.955 0.020 -2.568 -0.289 -0.101 1.205 RESID 12 (E): -0.946 -0.209 -2.386 0.975 -0.847 0.008 RESID 13 (K): -3.649 -0.246 -0.341 0.774 -0.076 -0.430 RESID 14 (G): -2.206 ----- -0.120 1.723 ----- -0.113 RESID 15 (F): -3.782 -0.640 -1.344 -1.672 1.391 -1.062 RESID 16 (G): -0.549 ----- 2.658 0.553 ----- -0.637 RESID 17 (F): -3.247 -0.434 -0.061 0.240 2.774 -0.703 RESID 18 (I): -0.492 -0.529 -0.806 0.045 1.812 0.294 RESID 19 (E): -0.657 0.290 0.017 -0.897 1.363 0.517 RESID 20 (R): 0.830 -0.478 -0.744 -0.057 1.264 0.916 RESID 21 (E): -0.276 -0.197 0.967 0.685 1.242 0.153 RESID 22 (N): -0.537 -0.055 -1.253 0.093 0.245 0.328 RESID 23 (G): -1.172 ----- -0.779 -0.872 ----- -0.254 RESID 24 (D): -1.473 -0.025 -0.254 1.227 0.955 0.275 RESID 25 (D): -5.951 0.282 -0.077 -0.239 1.726 0.599 RESID 26 (V): -3.116 0.251 -0.578 -1.432 1.946 0.533 RESID 27 (F): 1.020 -1.077 -1.161 2.296 -0.679 -0.817 RESID 28 (V): -1.924 0.173 -2.448 -1.343 -1.145 -0.970 RESID 29 (H): 1.589 -0.412 0.722 2.125 0.486 0.082 RESID 30 (F): 0.465 -0.159 ----- -0.565 -1.928 -0.637 RESID 31 (S): 4.423 -0.251 0.195 1.286 -0.505 0.241 RESID 32 (A): 1.284 0.026 0.527 -0.057 1.326 0.252 RESID 33 (I): 2.537 -0.025 0.528 1.374 -0.833 0.354 RESID 34 (Q): 4.409 0.015 -0.117 -0.237 0.373 0.280 RESID 35 (G): -0.526 ----- -0.701 -0.009 ----- -0.413 RESID 36 (D): -0.320 0.030 0.663 0.971 -0.642 0.802 RESID 37 (G): -2.246 ----- 3.086 -0.281 ----- 0.054 RESID 38 (F): -1.192 0.083 -0.067 2.844 -0.711 0.203 RESID 39 (K): 0.356 0.174 -6.003 -1.648 -0.359 0.014 RESID 40 (S): 0.195 -0.741 ----- 0.298 -0.479 -0.205 RESID 41 (L): -9.409 0.221 -2.278 -1.491 5.029 -2.466 RESID 42 (D): -4.063 0.358 -0.148 -1.482 1.222 0.050 RESID 43 (E): -0.926 -0.883 0.331 1.867 1.480 -0.187 RESID 44 (G): 1.608 ----- 0.012 0.455 ----- 0.778 RESID 45 (Q): -0.567 -0.095 1.034 1.296 0.420 -0.150 RESID 46 (A): 0.762 -0.502 1.832 1.675 -0.986 0.494 RESID 47 (V): -5.279 0.758 1.180 -0.681 1.639 -0.432 RESID 48 (T): -1.951 0.270 2.599 0.195 2.954 0.451 RESID 49 (F): -6.326 -0.750 -1.705 1.967 -1.826 -0.104 RESID 50 (D): -2.170 -0.131 0.153 0.953 0.078 0.300 RESID 51 (V): -6.043 0.676 0.372 -1.329 1.029 -0.564 RESID 52 (E): -2.815 0.089 -0.194 -0.396 0.572 0.083 RESID 53 (E): 0.066 -0.843 0.400 0.753 -1.106 -0.014 RESID 54 (G): 0.326 ----- 0.737 -0.459 ----- -0.795 RESID 55 (Q): 1.358 0.641 0.111 0.221 0.479 -0.065 RESID 56 (R): -0.853 0.072 -1.350 -0.060 0.640 0.283 RESID 57 (G): -0.077 ----- ----- -0.604 ----- -0.580 RESID 58 (P): ----- 0.100 1.601 0.585 1.126 ----- RESID 59 (Q): -5.513 -0.179 -0.575 0.631 0.521 -0.094 RESID 60 (A): -6.814 0.461 0.693 -0.403 0.961 -0.081 RESID 61 (A): -2.995 0.062 0.068 0.449 0.613 0.509 RESID 62 (N): 0.735 -0.137 4.289 -0.275 -0.212 0.464 RESID 63 (V): -5.153 0.260 0.583 0.745 0.013 0.118 RESID 64 (Q): 0.397 0.130 ----- 0.187 0.134 0.256 RESID 65 (K): 1.096 -0.008 -0.559 1.037 -0.149 0.111 DATA CS_STAT_INFO N RMS: 3.457 ppm Count: 62 Average Difference: 1.260 +/- 3.245 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 73 Average Difference: 0.012 +/- 0.423 ppm DATA CS_STAT_INFO C RMS: 1.485 ppm Count: 60 Average Difference: 0.139 +/- 1.491 ppm DATA CS_STAT_INFO CA RMS: 1.158 ppm Count: 63 Average Difference: -0.321 +/- 1.121 ppm DATA CS_STAT_INFO CB RMS: 1.443 ppm Count: 55 Average Difference: -0.543 +/- 1.349 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 62 Average Difference: 0.002 +/- 0.573 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.926 4.926 3.750 1.176 RESID 2 (E): C 173.979 173.979 174.808 -0.829 RESID 2 (E): CB 26.849 26.849 28.348 -1.499 RESID 3 (Q): N 116.901 116.901 118.840 -1.939 RESID 3 (Q): HA 5.150 5.150 4.668 0.482 RESID 3 (Q): C 175.962 175.962 175.932 0.030 RESID 3 (Q): CA 54.124 54.124 55.306 -1.182 RESID 3 (Q): CB 31.938 31.938 30.000 1.938 RESID 3 (Q): H 8.202 8.202 8.054 0.148 RESID 4 (G): N 108.174 108.174 114.334 -6.160 RESID 4 (G): C 172.109 172.109 172.903 -0.794 RESID 4 (G): CA 45.614 45.614 44.527 1.087 RESID 4 (G): H 8.629 8.629 9.257 -0.628 RESID 5 (T): N 114.528 114.528 116.610 -2.082 RESID 5 (T): HA 5.210 5.210 5.056 0.154 RESID 5 (T): C 173.994 173.994 175.107 -1.113 RESID 5 (T): CA 60.077 60.077 60.183 -0.106 RESID 5 (T): CB 71.635 71.635 70.030 1.605 RESID 5 (T): H 8.417 8.417 8.057 0.360 RESID 6 (V): N 125.816 125.816 126.538 -0.722 RESID 6 (V): HA 3.521 3.521 3.681 -0.160 RESID 6 (V): C 175.620 175.620 176.391 -0.771 RESID 6 (V): CA 65.068 65.068 64.125 0.943 RESID 6 (V): CB 31.632 31.632 31.192 0.440 RESID 6 (V): H 8.908 8.908 8.232 0.676 RESID 7 (K): N 135.919 135.919 129.232 6.687 RESID 7 (K): HA 4.214 4.214 4.210 0.004 RESID 7 (K): C 175.913 175.913 176.658 -0.745 RESID 7 (K): CA 58.754 58.754 59.022 -0.268 RESID 7 (K): CB 35.092 35.092 32.931 2.162 RESID 7 (K): H 9.260 9.260 8.749 0.510 RESID 8 (W): N 110.597 110.597 116.981 -6.384 RESID 8 (W): HA 4.567 4.567 5.020 -0.453 RESID 8 (W): C 173.327 173.327 173.940 -0.613 RESID 8 (W): CA 55.871 55.871 55.611 0.260 RESID 8 (W): CB 30.675 30.675 31.016 -0.341 RESID 8 (W): H 7.372 7.372 7.127 0.245 RESID 9 (F): N 120.373 120.373 117.885 2.488 RESID 9 (F): HA 4.180 4.180 5.024 -0.844 RESID 9 (F): C 172.561 172.561 174.736 -2.175 RESID 9 (F): CA 59.110 59.110 55.680 3.430 RESID 9 (F): CB 42.287 42.287 40.692 1.595 RESID 9 (F): H 9.265 9.265 8.221 1.044 RESID 10 (N): N 127.710 127.710 125.274 2.436 RESID 10 (N): HA 4.933 4.933 4.706 0.227 RESID 10 (N): C 174.373 174.373 174.931 -0.558 RESID 10 (N): CA 51.898 51.898 51.864 0.034 RESID 10 (N): CB 38.909 38.909 36.304 2.605 RESID 10 (N): H 8.223 8.223 8.700 -0.477 RESID 11 (A): N 129.186 129.186 124.550 4.636 RESID 11 (A): HA 4.303 4.303 3.423 0.880 RESID 11 (A): C 176.087 176.087 178.275 -2.188 RESID 11 (A): CA 53.809 53.809 54.556 -0.748 RESID 11 (A): CB 18.701 18.701 18.588 0.113 RESID 11 (A): H 9.119 9.119 7.684 1.435 RESID 12 (E): N 116.366 116.366 117.357 -0.991 RESID 12 (E): HA 4.023 4.023 3.977 0.046 RESID 12 (E): C 175.119 175.119 177.822 -2.703 RESID 12 (E): CA 58.448 58.448 58.600 -0.152 RESID 12 (E): CB 29.156 29.156 29.343 -0.187 RESID 12 (E): H 8.082 8.082 8.361 -0.279 RESID 13 (K): N 113.821 113.821 115.967 -2.146 RESID 13 (K): HA 4.312 4.312 4.435 -0.123 RESID 13 (K): C 177.130 177.130 177.093 0.037 RESID 13 (K): CA 56.812 56.812 55.693 1.119 RESID 13 (K): CB 34.614 34.614 33.652 0.962 RESID 13 (K): H 7.273 7.273 7.355 -0.082 RESID 14 (G): N 105.929 105.929 108.574 -2.645 RESID 14 (G): C 172.485 172.485 173.266 -0.781 RESID 14 (G): CA 46.754 46.754 45.191 1.563 RESID 14 (G): H 8.370 8.370 8.133 0.237 RESID 15 (F): N 112.060 112.060 115.697 -3.637 RESID 15 (F): HA 4.814 4.814 5.686 -0.872 RESID 15 (F): C 171.414 171.414 173.169 -1.755 RESID 15 (F): CA 53.720 53.720 55.303 -1.583 RESID 15 (F): CB 42.723 42.723 40.958 1.765 RESID 15 (F): H 6.572 6.572 7.648 -1.076 RESID 16 (G): N 105.419 105.419 106.637 -1.218 RESID 16 (G): C 173.812 173.812 171.396 2.416 RESID 16 (G): CA 44.912 44.912 43.637 1.275 RESID 16 (G): H 7.851 7.851 8.605 -0.754 RESID 17 (F): N 115.154 115.154 117.691 -2.537 RESID 17 (F): HA 5.008 5.008 5.513 -0.505 RESID 17 (F): C 174.568 174.568 174.696 -0.128 RESID 17 (F): CA 56.724 56.724 56.235 0.489 RESID 17 (F): CB 45.189 45.189 42.704 2.485 RESID 17 (F): H 7.800 7.800 8.449 -0.649 RESID 18 (I): N 122.756 122.756 122.477 0.279 RESID 18 (I): HA 4.061 4.061 4.508 -0.447 RESID 18 (I): C 174.459 174.459 174.968 -0.509 RESID 18 (I): CA 60.156 60.156 59.902 0.254 RESID 18 (I): CB 41.379 41.379 41.171 0.208 RESID 18 (I): H 9.337 9.337 8.693 0.644 RESID 19 (E): N 126.777 126.777 124.590 2.187 RESID 19 (E): HA 4.915 4.915 4.890 0.025 RESID 19 (E): C 175.169 175.169 175.240 -0.071 RESID 19 (E): CA 54.980 54.980 55.081 -0.102 RESID 19 (E): CB 32.204 32.204 30.060 2.144 RESID 19 (E): H 9.294 9.294 8.842 0.452 RESID 20 (R): N 123.573 123.573 126.267 -2.694 RESID 20 (R): HA 4.020 4.020 4.702 -0.682 RESID 20 (R): C 176.345 176.345 177.853 -1.508 RESID 20 (R): CA 55.406 55.406 55.029 0.377 RESID 20 (R): CB 33.630 33.630 32.826 0.804 RESID 20 (R): H 9.290 9.290 8.914 0.376 RESID 21 (E): N 121.542 121.542 124.062 -2.520 RESID 21 (E): HA 4.100 4.100 4.118 -0.018 RESID 21 (E): C 177.265 177.265 176.784 0.481 RESID 21 (E): CA 58.795 58.795 59.174 -0.379 RESID 21 (E): CB 29.908 29.908 29.520 0.388 RESID 21 (E): H 9.066 9.066 9.102 -0.036 RESID 22 (N): N 115.336 115.336 115.880 -0.544 RESID 22 (N): HA 4.748 4.748 4.830 -0.082 RESID 22 (N): C 174.806 174.806 173.927 0.879 RESID 22 (N): CA 53.129 53.129 52.884 0.245 RESID 22 (N): CB 39.020 39.020 39.270 -0.250 RESID 22 (N): H 8.257 8.257 8.308 -0.051 RESID 23 (G): N 107.564 107.564 107.577 -0.013 RESID 23 (G): C 172.948 172.948 172.453 0.495 RESID 23 (G): CA 44.696 44.696 45.683 -0.987 RESID 23 (G): H 7.866 7.866 7.516 0.350 RESID 24 (D): N 120.038 120.038 121.360 -1.322 RESID 24 (D): HA 4.628 4.628 4.474 0.154 RESID 24 (D): C 175.559 175.559 175.404 0.155 RESID 24 (D): CA 54.453 54.453 54.145 0.308 RESID 24 (D): CB 41.544 41.544 41.116 0.428 RESID 24 (D): H 8.370 8.370 8.596 -0.226 RESID 25 (D): N 120.666 120.666 116.918 3.748 RESID 25 (D): HA 4.921 4.921 4.625 0.296 RESID 25 (D): C 176.258 176.258 174.839 1.419 RESID 25 (D): CA 54.973 54.973 52.784 2.189 RESID 25 (D): CB 42.488 42.488 40.708 1.780 RESID 25 (D): H 8.698 8.698 7.645 1.053 RESID 26 (V): N 120.541 120.541 122.157 -1.616 RESID 26 (V): HA 4.346 4.346 4.453 -0.107 RESID 26 (V): C 174.724 174.724 174.888 -0.164 RESID 26 (V): CA 60.847 60.847 61.362 -0.515 RESID 26 (V): CB 34.500 34.500 33.459 1.041 RESID 26 (V): H 9.365 9.365 8.851 0.514 RESID 27 (F): N 130.752 130.752 130.471 0.281 RESID 27 (F): HA 3.530 3.530 4.641 -1.111 RESID 27 (F): C 172.517 172.517 173.659 -1.142 RESID 27 (F): CA 58.978 58.978 57.344 1.634 RESID 27 (F): CB 39.934 39.934 40.206 -0.272 RESID 27 (F): H 8.335 8.335 8.379 -0.044 RESID 28 (V): N 124.530 124.530 126.413 -1.883 RESID 28 (V): HA 4.393 4.393 4.272 0.121 RESID 28 (V): C 170.556 170.556 173.203 -2.647 RESID 28 (V): CA 57.706 57.706 59.265 -1.559 RESID 28 (V): CB 34.597 34.597 35.051 -0.454 RESID 28 (V): H 7.411 7.411 8.015 -0.604 RESID 29 (H): N 127.448 127.448 126.795 0.653 RESID 29 (H): HA 4.559 4.559 5.083 -0.524 RESID 29 (H): C 177.582 177.582 176.965 0.617 RESID 29 (H): CA 55.739 55.739 55.530 0.209 RESID 29 (H): CB 33.542 33.542 32.071 1.471 RESID 29 (H): H 8.561 8.561 8.711 -0.150 RESID 30 (F): N 122.691 122.691 124.522 -1.831 RESID 30 (F): HA 3.862 3.862 4.292 -0.430 RESID 30 (F): CA 59.990 59.990 61.672 -1.682 RESID 30 (F): CB 36.480 36.480 39.131 -2.651 RESID 30 (F): H 7.970 7.970 8.642 -0.672 RESID 31 (S): N 118.356 118.356 112.259 6.097 RESID 31 (S): HA 3.858 3.858 4.200 -0.342 RESID 31 (S): C 175.382 175.382 175.390 -0.008 RESID 31 (S): CA 59.761 59.761 59.567 0.194 RESID 31 (S): CB 62.630 62.630 63.231 -0.601 RESID 31 (S): H 7.623 7.623 8.775 -1.152 RESID 32 (A): N 124.536 124.536 122.811 1.725 RESID 32 (A): HA 4.405 4.405 4.468 -0.063 RESID 32 (A): C 177.706 177.706 177.515 0.191 RESID 32 (A): CA 52.384 52.384 52.401 -0.017 RESID 32 (A): CB 21.173 21.173 19.988 1.185 RESID 32 (A): H 7.902 7.902 7.804 0.098 RESID 33 (I): N 121.051 121.051 118.528 2.523 RESID 33 (I): HA 3.841 3.841 3.707 0.134 RESID 33 (I): C 175.517 175.517 176.135 -0.618 RESID 33 (I): CA 62.252 62.252 62.150 0.102 RESID 33 (I): CB 37.984 37.984 38.335 -0.351 RESID 33 (I): H 7.595 7.595 7.390 0.205 RESID 34 (Q): N 126.803 126.803 119.977 6.826 RESID 34 (Q): HA 4.255 4.255 4.181 0.074 RESID 34 (Q): C 176.167 176.167 176.708 -0.541 RESID 34 (Q): CA 55.872 55.872 56.306 -0.434 RESID 34 (Q): CB 29.510 29.510 28.354 1.156 RESID 34 (Q): H 8.714 8.714 8.061 0.653 RESID 35 (G): N 110.928 110.928 109.548 1.380 RESID 35 (G): C 172.763 172.763 173.403 -0.640 RESID 35 (G): CA 44.838 44.838 44.924 -0.086 RESID 35 (G): H 8.411 8.411 7.835 0.576 RESID 36 (D): N 119.994 119.994 124.955 -4.961 RESID 36 (D): HA 4.799 4.799 4.341 0.458 RESID 36 (D): C 176.584 176.584 177.175 -0.591 RESID 36 (D): CA 53.957 53.957 55.169 -1.212 RESID 36 (D): CB 42.297 42.297 41.507 0.790 RESID 36 (D): H 8.319 8.319 8.123 0.196 RESID 37 (G): N 108.688 108.688 114.497 -5.809 RESID 37 (G): C 176.528 176.528 173.692 2.836 RESID 37 (G): CA 44.676 44.676 45.523 -0.847 RESID 37 (G): H 8.390 8.390 8.381 0.009 RESID 38 (F): N 122.793 122.793 123.444 -0.651 RESID 38 (F): HA 4.767 4.767 4.777 -0.010 RESID 38 (F): C 175.402 175.402 174.207 1.195 RESID 38 (F): CA 59.992 59.992 57.836 2.156 RESID 38 (F): CB 39.043 39.043 40.839 -1.796 RESID 38 (F): H 8.423 8.423 8.173 0.250 RESID 39 (K): N 123.349 123.349 124.780 -1.431 RESID 39 (K): HA 4.333 4.333 4.765 -0.432 RESID 39 (K): C 169.990 169.990 175.818 -5.828 RESID 39 (K): CA 55.478 55.478 55.196 0.282 RESID 39 (K): CB 32.335 32.335 35.276 -2.941 RESID 39 (K): H 8.592 8.592 8.451 0.141 RESID 40 (S): N 113.941 113.941 117.753 -3.812 RESID 40 (S): HA 3.673 3.673 4.541 -0.868 RESID 40 (S): CA 57.015 57.015 57.734 -0.719 RESID 40 (S): CB 64.589 64.589 64.060 0.529 RESID 40 (S): H 7.444 7.444 8.496 -1.052 RESID 41 (L): N 117.107 117.107 123.402 -6.295 RESID 41 (L): HA 4.394 4.394 4.358 0.036 RESID 41 (L): C 173.917 173.917 176.107 -2.190 RESID 41 (L): CA 52.414 52.414 53.762 -1.348 RESID 41 (L): CB 46.815 46.815 43.190 3.625 RESID 41 (L): H 5.598 5.598 7.995 -2.397 RESID 42 (D): N 118.896 118.896 121.441 -2.545 RESID 42 (D): HA 4.894 4.894 4.568 0.326 RESID 42 (D): C 175.559 175.559 175.683 -0.124 RESID 42 (D): CA 52.777 52.777 54.279 -1.502 RESID 42 (D): CB 42.970 42.970 41.983 0.987 RESID 42 (D): H 8.156 8.156 8.240 -0.084 RESID 43 (E): N 121.023 121.023 120.064 0.959 RESID 43 (E): HA 3.518 3.518 4.192 -0.674 RESID 43 (E): C 177.211 177.211 177.886 -0.675 RESID 43 (E): CA 58.444 58.444 57.036 1.408 RESID 43 (E): CB 29.531 29.531 29.331 0.200 RESID 43 (E): H 8.689 8.689 8.787 -0.098 RESID 44 (G): N 113.916 113.916 112.566 1.350 RESID 44 (G): C 173.870 173.870 174.200 -0.330 RESID 44 (G): CA 45.194 45.194 45.048 0.146 RESID 44 (G): H 8.971 8.971 9.268 -0.297 RESID 45 (Q): N 120.533 120.533 121.750 -1.217 RESID 45 (Q): HA 4.177 4.177 4.252 -0.075 RESID 45 (Q): C 175.454 175.454 174.856 0.598 RESID 45 (Q): CA 56.105 56.105 54.636 1.469 RESID 45 (Q): CB 30.398 30.398 29.082 1.316 RESID 45 (Q): H 7.634 7.634 7.605 0.029 RESID 46 (A): N 130.118 130.118 130.931 -0.813 RESID 46 (A): HA 4.933 4.933 4.701 0.232 RESID 46 (A): C 178.148 178.148 176.409 1.739 RESID 46 (A): CA 52.206 52.206 51.471 0.735 RESID 46 (A): CB 18.983 18.983 18.972 0.011 RESID 46 (A): H 8.894 8.894 8.756 0.138 RESID 47 (V): N 114.581 114.581 119.082 -4.501 RESID 47 (V): HA 5.408 5.408 4.742 0.666 RESID 47 (V): C 175.654 175.654 174.841 0.813 RESID 47 (V): CA 58.872 58.872 59.264 -0.392 RESID 47 (V): CB 37.129 37.129 35.250 1.879 RESID 47 (V): H 8.591 8.591 9.146 -0.555 RESID 48 (T): N 113.346 113.346 115.530 -2.184 RESID 48 (T): HA 5.398 5.398 5.227 0.171 RESID 48 (T): C 177.527 177.527 174.168 3.359 RESID 48 (T): CA 60.253 60.253 59.675 0.578 RESID 48 (T): CB 71.323 71.323 69.617 1.706 RESID 48 (T): H 8.943 8.943 8.973 -0.030 RESID 49 (F): N 116.531 116.531 121.676 -5.145 RESID 49 (F): HA 5.003 5.003 5.643 -0.640 RESID 49 (F): C 171.900 171.900 174.250 -2.350 RESID 49 (F): CA 56.589 56.589 54.908 1.681 RESID 49 (F): CB 39.741 39.741 42.179 -2.438 RESID 49 (F): H 8.214 8.214 7.672 0.542 RESID 50 (D): N 118.134 118.134 122.200 -4.066 RESID 50 (D): HA 5.167 5.167 4.789 0.378 RESID 50 (D): C 175.559 175.559 175.794 -0.235 RESID 50 (D): CA 53.971 53.971 53.625 0.346 RESID 50 (D): CB 43.986 43.986 42.425 1.561 RESID 50 (D): H 8.862 8.862 8.508 0.354 RESID 51 (V): N 120.815 120.815 125.707 -4.892 RESID 51 (V): HA 4.770 4.770 4.190 0.580 RESID 51 (V): C 175.378 175.378 175.434 -0.056 RESID 51 (V): CA 62.046 62.046 62.657 -0.611 RESID 51 (V): CB 33.854 33.854 31.535 2.320 RESID 51 (V): H 8.700 8.700 8.680 0.020 RESID 52 (E): N 127.575 127.575 129.437 -1.862 RESID 52 (E): HA 4.780 4.780 4.643 0.137 RESID 52 (E): C 175.436 175.436 175.269 0.167 RESID 52 (E): CA 54.133 54.133 54.546 -0.413 RESID 52 (E): CB 32.295 32.295 31.321 0.974 RESID 52 (E): H 9.062 9.062 8.830 0.232 RESID 53 (E): N 124.119 124.119 126.408 -2.289 RESID 53 (E): HA 4.260 4.260 4.736 -0.476 RESID 53 (E): C 176.436 176.436 175.966 0.470 RESID 53 (E): CA 56.417 56.417 55.422 0.995 RESID 53 (E): CB 29.392 29.392 29.739 -0.347 RESID 53 (E): H 8.808 8.808 8.833 -0.025 RESID 54 (G): N 113.794 113.794 112.679 1.115 RESID 54 (G): C 175.559 175.559 173.817 1.742 RESID 54 (G): CA 44.527 44.527 44.042 0.485 RESID 54 (G): H 7.822 7.822 8.315 -0.493 RESID 55 (Q): N 121.059 121.059 120.588 0.471 RESID 55 (Q): HA 4.757 4.757 4.358 0.399 RESID 55 (Q): C 177.419 177.419 175.567 1.852 RESID 55 (Q): CA 58.624 58.624 56.177 2.447 RESID 55 (Q): CB 29.233 29.233 26.983 2.250 RESID 55 (Q): H 8.685 8.685 8.537 0.148 RESID 56 (R): N 116.444 116.444 119.699 -3.255 RESID 56 (R): HA 4.426 4.426 4.397 0.029 RESID 56 (R): C 175.110 175.110 175.857 -0.747 RESID 56 (R): CA 54.836 54.836 56.272 -1.436 RESID 56 (R): CB 30.092 30.092 31.005 -0.913 RESID 56 (R): H 8.491 8.491 8.538 -0.047 RESID 57 (G): N 107.667 107.667 109.580 -1.913 RESID 57 (G): CA 44.201 44.201 44.940 -0.739 RESID 57 (G): H 7.316 7.316 7.746 -0.430 RESID 58 (P): HA 4.810 4.810 4.810 -0.000 RESID 58 (P): C 176.345 176.345 175.465 0.880 RESID 58 (P): CA 63.118 63.118 62.553 0.565 RESID 58 (P): CB 32.517 32.517 31.286 1.231 RESID 59 (Q): N 121.136 121.136 123.178 -2.042 RESID 59 (Q): HA 5.160 5.160 5.367 -0.207 RESID 59 (Q): C 173.910 173.910 174.759 -0.849 RESID 59 (Q): CA 54.284 54.284 53.216 1.068 RESID 59 (Q): CB 32.688 32.688 31.348 1.340 RESID 59 (Q): H 9.086 9.086 8.958 0.128 RESID 60 (A): N 123.241 123.241 126.482 -3.241 RESID 60 (A): HA 4.878 4.878 4.915 -0.037 RESID 60 (A): C 176.210 176.210 175.489 0.721 RESID 60 (A): CA 51.216 51.216 50.867 0.349 RESID 60 (A): CB 20.271 20.271 19.859 0.412 RESID 60 (A): H 8.796 8.796 8.718 0.078 RESID 61 (A): N 123.741 123.741 125.121 -1.380 RESID 61 (A): HA 4.670 4.670 4.652 0.018 RESID 61 (A): C 175.840 175.840 175.889 -0.049 RESID 61 (A): CA 50.868 50.868 50.105 0.763 RESID 61 (A): CB 23.063 23.063 22.684 0.379 RESID 61 (A): H 9.165 9.165 8.731 0.434 RESID 62 (N): N 118.727 118.727 116.711 2.016 RESID 62 (N): HA 4.250 4.250 4.324 -0.074 RESID 62 (N): C 178.093 178.093 173.821 4.272 RESID 62 (N): CA 53.967 53.967 54.073 -0.106 RESID 62 (N): CB 37.229 37.229 36.636 0.593 RESID 62 (N): H 9.288 9.288 8.437 0.851 RESID 63 (V): N 116.869 116.869 121.898 -5.029 RESID 63 (V): HA 4.383 4.383 4.439 -0.056 RESID 63 (V): C 175.378 175.378 175.093 0.285 RESID 63 (V): CA 63.116 63.116 62.328 0.789 RESID 63 (V): CB 31.509 31.509 31.655 -0.146 RESID 63 (V): H 8.129 8.129 7.635 0.494 RESID 64 (Q): N 127.534 127.534 127.975 -0.441 RESID 64 (Q): HA 4.777 4.777 4.767 0.010 RESID 64 (Q): CA 54.133 54.133 53.710 0.423 RESID 64 (Q): CB 32.174 32.174 31.536 0.638 RESID 64 (Q): H 9.104 9.104 8.823 0.281 RESID 65 (K): N 122.593 122.593 122.729 -0.136 RESID 65 (K): HA 4.295 4.295 4.098 0.197 RESID 65 (K): C 175.520 175.520 175.743 -0.223 RESID 65 (K): CA 57.760 57.760 56.533 1.227 RESID 65 (K): CB 32.714 32.714 32.672 0.042 RESID 65 (K): H 8.637 8.637 8.653 -0.016 N HA C CA CB H RESID 3 (Q): -1.939 0.482 0.030 -1.182 1.938 0.148 RESID 4 (G): -6.160 ----- -0.794 1.087 ----- -0.628 RESID 5 (T): -2.082 0.154 -1.113 -0.106 1.605 0.360 RESID 6 (V): -0.722 -0.160 -0.771 0.943 0.440 0.676 RESID 7 (K): 6.687 0.004 -0.745 -0.268 2.162 0.510 RESID 8 (W): -6.384 -0.453 -0.613 0.260 -0.341 0.245 RESID 9 (F): 2.488 -0.844 -2.175 3.430 1.595 1.044 RESID 10 (N): 2.436 0.227 -0.558 0.034 2.605 -0.477 RESID 11 (A): 4.636 0.880 -2.188 -0.748 0.113 1.435 RESID 12 (E): -0.991 0.046 -2.703 -0.152 -0.187 -0.279 RESID 13 (K): -2.146 -0.123 0.037 1.119 0.962 -0.082 RESID 14 (G): -2.645 ----- -0.781 1.563 ----- 0.237 RESID 15 (F): -3.637 -0.872 -1.755 -1.583 1.765 -1.076 RESID 16 (G): -1.218 ----- 2.416 1.275 ----- -0.754 RESID 17 (F): -2.537 -0.505 -0.128 0.489 2.485 -0.649 RESID 18 (I): 0.279 -0.447 -0.509 0.254 0.208 0.644 RESID 19 (E): 2.187 0.025 -0.071 -0.102 2.144 0.452 RESID 20 (R): -2.694 -0.682 -1.508 0.377 0.804 0.376 RESID 21 (E): -2.520 -0.018 0.481 -0.379 0.388 -0.036 RESID 22 (N): -0.544 -0.082 0.879 0.245 -0.250 -0.051 RESID 23 (G): -0.013 ----- 0.495 -0.987 ----- 0.350 RESID 24 (D): -1.322 0.154 0.155 0.308 0.428 -0.226 RESID 25 (D): 3.748 0.296 1.419 2.189 1.780 1.053 RESID 26 (V): -1.616 -0.107 -0.164 -0.515 1.041 0.514 RESID 27 (F): 0.281 -1.111 -1.142 1.634 -0.272 -0.044 RESID 28 (V): -1.883 0.121 -2.647 -1.559 -0.454 -0.604 RESID 29 (H): 0.653 -0.524 0.617 0.209 1.471 -0.150 RESID 30 (F): -1.831 -0.430 ----- -1.682 -2.651 -0.672 RESID 31 (S): 6.097 -0.342 -0.008 0.194 -0.601 -1.152 RESID 32 (A): 1.725 -0.063 0.191 -0.017 1.185 0.098 RESID 33 (I): 2.523 0.134 -0.618 0.102 -0.351 0.205 RESID 34 (Q): 6.826 0.074 -0.541 -0.434 1.156 0.653 RESID 35 (G): 1.380 ----- -0.640 -0.086 ----- 0.576 RESID 36 (D): -4.961 0.458 -0.591 -1.212 0.790 0.196 RESID 37 (G): -5.809 ----- 2.836 -0.847 ----- 0.009 RESID 38 (F): -0.651 -0.010 1.195 2.156 -1.796 0.250 RESID 39 (K): -1.431 -0.432 -5.828 0.282 -2.941 0.141 RESID 40 (S): -3.812 -0.868 ----- -0.719 0.529 -1.052 RESID 41 (L): -6.295 0.036 -2.190 -1.348 3.625 -2.397 RESID 42 (D): -2.545 0.326 -0.124 -1.502 0.987 -0.084 RESID 43 (E): 0.959 -0.674 -0.675 1.408 0.200 -0.098 RESID 44 (G): 1.350 ----- -0.330 0.146 ----- -0.297 RESID 45 (Q): -1.217 -0.075 0.598 1.469 1.316 0.029 RESID 46 (A): -0.813 0.232 1.739 0.735 0.011 0.138 RESID 47 (V): -4.501 0.666 0.813 -0.392 1.879 -0.555 RESID 48 (T): -2.184 0.171 3.359 0.578 1.706 -0.030 RESID 49 (F): -5.145 -0.640 -2.350 1.681 -2.438 0.542 RESID 50 (D): -4.066 0.378 -0.235 0.346 1.561 0.354 RESID 51 (V): -4.892 0.580 -0.056 -0.611 2.320 0.020 RESID 52 (E): -1.862 0.137 0.167 -0.413 0.974 0.232 RESID 53 (E): -2.289 -0.476 0.470 0.995 -0.347 -0.025 RESID 54 (G): 1.115 ----- 1.742 0.485 ----- -0.493 RESID 55 (Q): 0.471 0.399 1.852 2.447 2.250 0.148 RESID 56 (R): -3.255 0.029 -0.747 -1.436 -0.913 -0.047 RESID 57 (G): -1.913 ----- ----- -0.739 ----- -0.430 RESID 58 (P): ----- -0.000 0.880 0.565 1.231 ----- RESID 59 (Q): -2.042 -0.207 -0.849 1.068 1.340 0.128 RESID 60 (A): -3.241 -0.037 0.721 0.349 0.412 0.078 RESID 61 (A): -1.380 0.018 -0.049 0.763 0.379 0.434 RESID 62 (N): 2.016 -0.074 4.272 -0.106 0.593 0.851 RESID 63 (V): -5.029 -0.056 0.285 0.789 -0.146 0.494 RESID 64 (Q): -0.441 0.010 ----- 0.423 0.638 0.281 RESID 65 (K): -0.136 0.197 -0.223 1.227 0.042 -0.016 DATA CS_STAT_INFO N RMS: 3.182 ppm Count: 62 Average Difference: 1.047 +/- 3.029 ppm DATA CS_STAT_INFO HA RMS: 0.453 ppm Count: 73 Average Difference: 0.011 +/- 0.456 ppm DATA CS_STAT_INFO C RMS: 1.550 ppm Count: 60 Average Difference: 0.160 +/- 1.555 ppm DATA CS_STAT_INFO CA RMS: 1.078 ppm Count: 63 Average Difference: -0.230 +/- 1.062 ppm DATA CS_STAT_INFO CB RMS: 1.452 ppm Count: 55 Average Difference: -0.616 +/- 1.328 ppm DATA CS_STAT_INFO HN RMS: 0.594 ppm Count: 62 Average Difference: -0.024 +/- 0.598 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.926 4.926 4.209 0.717 RESID 2 (E): C 173.979 173.979 174.575 -0.596 RESID 2 (E): CB 26.849 26.849 28.588 -1.739 RESID 3 (Q): N 116.901 116.901 123.664 -6.763 RESID 3 (Q): HA 5.150 5.150 4.701 0.449 RESID 3 (Q): C 175.962 175.962 175.484 0.478 RESID 3 (Q): CA 54.124 54.124 54.791 -0.667 RESID 3 (Q): CB 31.938 31.938 31.122 0.816 RESID 3 (Q): H 8.202 8.202 8.030 0.172 RESID 4 (G): N 108.174 108.174 111.337 -3.163 RESID 4 (G): C 172.109 172.109 172.565 -0.456 RESID 4 (G): CA 45.614 45.614 44.785 0.829 RESID 4 (G): H 8.629 8.629 9.131 -0.502 RESID 5 (T): N 114.528 114.528 115.525 -0.997 RESID 5 (T): HA 5.210 5.210 5.057 0.153 RESID 5 (T): C 173.994 173.994 173.730 0.264 RESID 5 (T): CA 60.077 60.077 61.831 -1.754 RESID 5 (T): CB 71.635 71.635 72.320 -0.685 RESID 5 (T): H 8.417 8.417 8.208 0.209 RESID 6 (V): N 125.816 125.816 126.708 -0.892 RESID 6 (V): HA 3.521 3.521 3.782 -0.261 RESID 6 (V): C 175.620 175.620 175.913 -0.293 RESID 6 (V): CA 65.068 65.068 64.368 0.700 RESID 6 (V): CB 31.632 31.632 31.531 0.101 RESID 6 (V): H 8.908 8.908 8.967 -0.059 RESID 7 (K): N 135.919 135.919 126.801 9.118 RESID 7 (K): HA 4.214 4.214 4.178 0.036 RESID 7 (K): C 175.913 175.913 176.153 -0.240 RESID 7 (K): CA 58.754 58.754 57.361 1.393 RESID 7 (K): CB 35.092 35.092 34.358 0.734 RESID 7 (K): H 9.260 9.260 8.657 0.603 RESID 8 (W): N 110.597 110.597 120.599 -10.002 RESID 8 (W): HA 4.567 4.567 4.918 -0.351 RESID 8 (W): C 173.327 173.327 174.939 -1.612 RESID 8 (W): CA 55.871 55.871 55.852 0.019 RESID 8 (W): CB 30.675 30.675 31.870 -1.195 RESID 8 (W): H 7.372 7.372 7.724 -0.352 RESID 9 (F): N 120.373 120.373 121.008 -0.635 RESID 9 (F): HA 4.180 4.180 4.835 -0.655 RESID 9 (F): C 172.561 172.561 174.457 -1.896 RESID 9 (F): CA 59.110 59.110 55.067 4.043 RESID 9 (F): CB 42.287 42.287 39.234 3.053 RESID 9 (F): H 9.265 9.265 8.951 0.314 RESID 10 (N): N 127.710 127.710 124.482 3.228 RESID 10 (N): HA 4.933 4.933 4.559 0.374 RESID 10 (N): C 174.373 174.373 174.880 -0.507 RESID 10 (N): CA 51.898 51.898 51.196 0.702 RESID 10 (N): CB 38.909 38.909 37.238 1.671 RESID 10 (N): H 8.223 8.223 8.340 -0.117 RESID 11 (A): N 129.186 129.186 124.063 5.123 RESID 11 (A): HA 4.303 4.303 4.128 0.175 RESID 11 (A): C 176.087 176.087 178.847 -2.760 RESID 11 (A): CA 53.809 53.809 54.260 -0.451 RESID 11 (A): CB 18.701 18.701 18.997 -0.296 RESID 11 (A): H 9.119 9.119 7.545 1.574 RESID 12 (E): N 116.366 116.366 117.332 -0.966 RESID 12 (E): HA 4.023 4.023 3.998 0.025 RESID 12 (E): C 175.119 175.119 177.669 -2.550 RESID 12 (E): CA 58.448 58.448 58.342 0.106 RESID 12 (E): CB 29.156 29.156 29.347 -0.191 RESID 12 (E): H 8.082 8.082 8.349 -0.267 RESID 13 (K): N 113.821 113.821 116.794 -2.973 RESID 13 (K): HA 4.312 4.312 4.413 -0.101 RESID 13 (K): C 177.130 177.130 177.331 -0.201 RESID 13 (K): CA 56.812 56.812 55.800 1.012 RESID 13 (K): CB 34.614 34.614 33.505 1.109 RESID 13 (K): H 7.273 7.273 7.423 -0.150 RESID 14 (G): N 105.929 105.929 108.245 -2.316 RESID 14 (G): C 172.485 172.485 173.445 -0.960 RESID 14 (G): CA 46.754 46.754 45.263 1.491 RESID 14 (G): H 8.370 8.370 8.235 0.135 RESID 15 (F): N 112.060 112.060 115.971 -3.911 RESID 15 (F): HA 4.814 4.814 5.567 -0.753 RESID 15 (F): C 171.414 171.414 172.940 -1.526 RESID 15 (F): CA 53.720 53.720 55.309 -1.589 RESID 15 (F): CB 42.723 42.723 40.909 1.814 RESID 15 (F): H 6.572 6.572 7.484 -0.912 RESID 16 (G): N 105.419 105.419 105.673 -0.254 RESID 16 (G): C 173.812 173.812 171.545 2.267 RESID 16 (G): CA 44.912 44.912 44.454 0.458 RESID 16 (G): H 7.851 7.851 7.821 0.030 RESID 17 (F): N 115.154 115.154 118.604 -3.450 RESID 17 (F): HA 5.008 5.008 5.401 -0.393 RESID 17 (F): C 174.568 174.568 174.640 -0.072 RESID 17 (F): CA 56.724 56.724 56.592 0.132 RESID 17 (F): CB 45.189 45.189 42.736 2.453 RESID 17 (F): H 7.800 7.800 9.069 -1.269 RESID 18 (I): N 122.756 122.756 123.463 -0.707 RESID 18 (I): HA 4.061 4.061 4.640 -0.579 RESID 18 (I): C 174.459 174.459 174.891 -0.432 RESID 18 (I): CA 60.156 60.156 60.101 0.055 RESID 18 (I): CB 41.379 41.379 40.560 0.819 RESID 18 (I): H 9.337 9.337 8.983 0.354 RESID 19 (E): N 126.777 126.777 126.512 0.265 RESID 19 (E): HA 4.915 4.915 4.935 -0.020 RESID 19 (E): C 175.169 175.169 175.517 -0.348 RESID 19 (E): CA 54.980 54.980 55.365 -0.385 RESID 19 (E): CB 32.204 32.204 31.229 0.975 RESID 19 (E): H 9.294 9.294 9.138 0.156 RESID 20 (R): N 123.573 123.573 125.119 -1.546 RESID 20 (R): HA 4.020 4.020 4.714 -0.694 RESID 20 (R): C 176.345 176.345 177.843 -1.498 RESID 20 (R): CA 55.406 55.406 54.096 1.310 RESID 20 (R): CB 33.630 33.630 32.474 1.156 RESID 20 (R): H 9.290 9.290 8.398 0.892 RESID 21 (E): N 121.542 121.542 122.893 -1.351 RESID 21 (E): HA 4.100 4.100 4.098 0.002 RESID 21 (E): C 177.265 177.265 177.742 -0.477 RESID 21 (E): CA 58.795 58.795 59.057 -0.263 RESID 21 (E): CB 29.908 29.908 29.308 0.600 RESID 21 (E): H 9.066 9.066 9.074 -0.008 RESID 22 (N): N 115.336 115.336 113.926 1.410 RESID 22 (N): HA 4.748 4.748 4.827 -0.079 RESID 22 (N): C 174.806 174.806 176.036 -1.230 RESID 22 (N): CA 53.129 53.129 53.329 -0.200 RESID 22 (N): CB 39.020 39.020 38.959 0.061 RESID 22 (N): H 8.257 8.257 7.993 0.264 RESID 23 (G): N 107.564 107.564 109.313 -1.749 RESID 23 (G): C 172.948 172.948 173.448 -0.500 RESID 23 (G): CA 44.696 44.696 45.115 -0.419 RESID 23 (G): H 7.866 7.866 8.253 -0.387 RESID 24 (D): N 120.038 120.038 121.977 -1.939 RESID 24 (D): HA 4.628 4.628 4.503 0.125 RESID 24 (D): C 175.559 175.559 175.989 -0.430 RESID 24 (D): CA 54.453 54.453 54.986 -0.533 RESID 24 (D): CB 41.544 41.544 40.285 1.259 RESID 24 (D): H 8.370 8.370 7.878 0.492 RESID 25 (D): N 120.666 120.666 125.127 -4.461 RESID 25 (D): HA 4.921 4.921 4.733 0.188 RESID 25 (D): C 176.258 176.258 175.973 0.285 RESID 25 (D): CA 54.973 54.973 54.838 0.135 RESID 25 (D): CB 42.488 42.488 40.360 2.128 RESID 25 (D): H 8.698 8.698 8.167 0.531 RESID 26 (V): N 120.541 120.541 124.142 -3.601 RESID 26 (V): HA 4.346 4.346 4.023 0.323 RESID 26 (V): C 174.724 174.724 175.522 -0.798 RESID 26 (V): CA 60.847 60.847 62.859 -2.013 RESID 26 (V): CB 34.500 34.500 32.125 2.375 RESID 26 (V): H 9.365 9.365 8.967 0.398 RESID 27 (F): N 130.752 130.752 129.691 1.061 RESID 27 (F): HA 3.530 3.530 4.906 -1.376 RESID 27 (F): C 172.517 172.517 174.564 -2.047 RESID 27 (F): CA 58.978 58.978 56.981 1.997 RESID 27 (F): CB 39.934 39.934 40.025 -0.091 RESID 27 (F): H 8.335 8.335 8.309 0.026 RESID 28 (V): N 124.530 124.530 126.791 -2.261 RESID 28 (V): HA 4.393 4.393 4.198 0.195 RESID 28 (V): C 170.556 170.556 173.628 -3.072 RESID 28 (V): CA 57.706 57.706 59.586 -1.879 RESID 28 (V): CB 34.597 34.597 34.523 0.074 RESID 28 (V): H 7.411 7.411 8.143 -0.732 RESID 29 (H): N 127.448 127.448 123.920 3.528 RESID 29 (H): HA 4.559 4.559 4.885 -0.326 RESID 29 (H): C 177.582 177.582 176.257 1.325 RESID 29 (H): CA 55.739 55.739 53.669 2.070 RESID 29 (H): CB 33.542 33.542 33.044 0.498 RESID 29 (H): H 8.561 8.561 8.270 0.291 RESID 30 (F): N 122.691 122.691 121.219 1.472 RESID 30 (F): HA 3.862 3.862 4.292 -0.430 RESID 30 (F): CA 59.990 59.990 60.449 -0.459 RESID 30 (F): CB 36.480 36.480 38.903 -2.422 RESID 30 (F): H 7.970 7.970 8.705 -0.735 RESID 31 (S): N 118.356 118.356 113.537 4.819 RESID 31 (S): HA 3.858 3.858 4.034 -0.176 RESID 31 (S): C 175.382 175.382 174.975 0.407 RESID 31 (S): CA 59.761 59.761 59.735 0.026 RESID 31 (S): CB 62.630 62.630 62.652 -0.022 RESID 31 (S): H 7.623 7.623 7.697 -0.074 RESID 32 (A): N 124.536 124.536 123.006 1.530 RESID 32 (A): HA 4.405 4.405 4.331 0.074 RESID 32 (A): C 177.706 177.706 177.518 0.188 RESID 32 (A): CA 52.384 52.384 52.143 0.241 RESID 32 (A): CB 21.173 21.173 19.750 1.423 RESID 32 (A): H 7.902 7.902 7.331 0.571 RESID 33 (I): N 121.051 121.051 121.327 -0.276 RESID 33 (I): HA 3.841 3.841 3.834 0.007 RESID 33 (I): C 175.517 175.517 175.556 -0.039 RESID 33 (I): CA 62.252 62.252 61.977 0.275 RESID 33 (I): CB 37.984 37.984 37.950 0.034 RESID 33 (I): H 7.595 7.595 7.601 -0.006 RESID 34 (Q): N 126.803 126.803 126.926 -0.123 RESID 34 (Q): HA 4.255 4.255 4.344 -0.089 RESID 34 (Q): C 176.167 176.167 175.781 0.386 RESID 34 (Q): CA 55.872 55.872 55.256 0.616 RESID 34 (Q): CB 29.510 29.510 28.060 1.450 RESID 34 (Q): H 8.714 8.714 8.450 0.264 RESID 35 (G): N 110.928 110.928 109.604 1.324 RESID 35 (G): C 172.763 172.763 174.275 -1.512 RESID 35 (G): CA 44.838 44.838 44.363 0.475 RESID 35 (G): H 8.411 8.411 7.763 0.648 RESID 36 (D): N 119.994 119.994 122.057 -2.063 RESID 36 (D): HA 4.799 4.799 4.389 0.410 RESID 36 (D): C 176.584 176.584 177.287 -0.703 RESID 36 (D): CA 53.957 53.957 54.301 -0.344 RESID 36 (D): CB 42.297 42.297 40.866 1.431 RESID 36 (D): H 8.319 8.319 8.161 0.158 RESID 37 (G): N 108.688 108.688 112.415 -3.727 RESID 37 (G): C 176.528 176.528 173.579 2.949 RESID 37 (G): CA 44.676 44.676 45.282 -0.606 RESID 37 (G): H 8.390 8.390 8.777 -0.387 RESID 38 (F): N 122.793 122.793 118.079 4.714 RESID 38 (F): HA 4.767 4.767 4.872 -0.105 RESID 38 (F): C 175.402 175.402 174.162 1.240 RESID 38 (F): CA 59.992 59.992 55.225 4.767 RESID 38 (F): CB 39.043 39.043 40.718 -1.675 RESID 38 (F): H 8.423 8.423 7.149 1.274 RESID 39 (K): N 123.349 123.349 123.649 -0.300 RESID 39 (K): HA 4.333 4.333 4.498 -0.165 RESID 39 (K): C 169.990 169.990 175.515 -5.525 RESID 39 (K): CA 55.478 55.478 55.919 -0.441 RESID 39 (K): CB 32.335 32.335 31.160 1.175 RESID 39 (K): H 8.592 8.592 8.649 -0.057 RESID 40 (S): N 113.941 113.941 117.429 -3.488 RESID 40 (S): HA 3.673 3.673 4.789 -1.116 RESID 40 (S): CA 57.015 57.015 57.801 -0.786 RESID 40 (S): CB 64.589 64.589 66.159 -1.569 RESID 40 (S): H 7.444 7.444 7.951 -0.507 RESID 41 (L): N 117.107 117.107 123.189 -6.082 RESID 41 (L): HA 4.394 4.394 4.388 0.006 RESID 41 (L): C 173.917 173.917 174.892 -0.975 RESID 41 (L): CA 52.414 52.414 53.260 -0.846 RESID 41 (L): CB 46.815 46.815 44.001 2.814 RESID 41 (L): H 5.598 5.598 8.089 -2.491 RESID 42 (D): N 118.896 118.896 123.452 -4.556 RESID 42 (D): HA 4.894 4.894 4.230 0.664 RESID 42 (D): C 175.559 175.559 175.982 -0.423 RESID 42 (D): CA 52.777 52.777 54.884 -2.107 RESID 42 (D): CB 42.970 42.970 41.567 1.403 RESID 42 (D): H 8.156 8.156 8.348 -0.192 RESID 43 (E): N 121.023 121.023 123.544 -2.521 RESID 43 (E): HA 3.518 3.518 3.955 -0.437 RESID 43 (E): C 177.211 177.211 177.008 0.203 RESID 43 (E): CA 58.444 58.444 57.503 0.941 RESID 43 (E): CB 29.531 29.531 28.606 0.925 RESID 43 (E): H 8.689 8.689 8.542 0.147 RESID 44 (G): N 113.916 113.916 113.120 0.796 RESID 44 (G): C 173.870 173.870 174.105 -0.235 RESID 44 (G): CA 45.194 45.194 44.694 0.500 RESID 44 (G): H 8.971 8.971 8.752 0.219 RESID 45 (Q): N 120.533 120.533 121.433 -0.900 RESID 45 (Q): HA 4.177 4.177 4.346 -0.169 RESID 45 (Q): C 175.454 175.454 174.674 0.780 RESID 45 (Q): CA 56.105 56.105 54.538 1.567 RESID 45 (Q): CB 30.398 30.398 29.917 0.481 RESID 45 (Q): H 7.634 7.634 7.652 -0.018 RESID 46 (A): N 130.118 130.118 129.714 0.404 RESID 46 (A): HA 4.933 4.933 4.808 0.125 RESID 46 (A): C 178.148 178.148 176.399 1.749 RESID 46 (A): CA 52.206 52.206 51.474 0.732 RESID 46 (A): CB 18.983 18.983 19.425 -0.442 RESID 46 (A): H 8.894 8.894 8.658 0.236 RESID 47 (V): N 114.581 114.581 117.222 -2.641 RESID 47 (V): HA 5.408 5.408 4.982 0.426 RESID 47 (V): C 175.654 175.654 174.718 0.936 RESID 47 (V): CA 58.872 58.872 59.357 -0.485 RESID 47 (V): CB 37.129 37.129 35.913 1.216 RESID 47 (V): H 8.591 8.591 8.803 -0.212 RESID 48 (T): N 113.346 113.346 115.403 -2.057 RESID 48 (T): HA 5.398 5.398 5.228 0.170 RESID 48 (T): C 177.527 177.527 174.448 3.079 RESID 48 (T): CA 60.253 60.253 59.990 0.263 RESID 48 (T): CB 71.323 71.323 69.446 1.877 RESID 48 (T): H 8.943 8.943 9.014 -0.071 RESID 49 (F): N 116.531 116.531 122.401 -5.870 RESID 49 (F): HA 5.003 5.003 5.935 -0.932 RESID 49 (F): C 171.900 171.900 173.478 -1.578 RESID 49 (F): CA 56.589 56.589 54.608 1.981 RESID 49 (F): CB 39.741 39.741 42.237 -2.496 RESID 49 (F): H 8.214 8.214 8.268 -0.054 RESID 50 (D): N 118.134 118.134 119.364 -1.230 RESID 50 (D): HA 5.167 5.167 4.927 0.240 RESID 50 (D): C 175.559 175.559 175.334 0.225 RESID 50 (D): CA 53.971 53.971 52.600 1.371 RESID 50 (D): CB 43.986 43.986 44.047 -0.061 RESID 50 (D): H 8.862 8.862 8.700 0.162 RESID 51 (V): N 120.815 120.815 125.676 -4.861 RESID 51 (V): HA 4.770 4.770 4.431 0.339 RESID 51 (V): C 175.378 175.378 175.385 -0.007 RESID 51 (V): CA 62.046 62.046 62.816 -0.770 RESID 51 (V): CB 33.854 33.854 32.328 1.526 RESID 51 (V): H 8.700 8.700 8.489 0.211 RESID 52 (E): N 127.575 127.575 130.611 -3.036 RESID 52 (E): HA 4.780 4.780 4.736 0.044 RESID 52 (E): C 175.436 175.436 174.755 0.681 RESID 52 (E): CA 54.133 54.133 53.888 0.245 RESID 52 (E): CB 32.295 32.295 33.704 -1.409 RESID 52 (E): H 9.062 9.062 9.476 -0.414 RESID 53 (E): N 124.119 124.119 122.763 1.356 RESID 53 (E): HA 4.260 4.260 4.625 -0.365 RESID 53 (E): C 176.436 176.436 176.135 0.301 RESID 53 (E): CA 56.417 56.417 55.486 0.931 RESID 53 (E): CB 29.392 29.392 30.427 -1.035 RESID 53 (E): H 8.808 8.808 8.695 0.113 RESID 54 (G): N 113.794 113.794 111.620 2.174 RESID 54 (G): C 175.559 175.559 174.953 0.606 RESID 54 (G): CA 44.527 44.527 44.136 0.391 RESID 54 (G): H 7.822 7.822 8.130 -0.308 RESID 55 (Q): N 121.059 121.059 120.254 0.805 RESID 55 (Q): HA 4.757 4.757 4.236 0.521 RESID 55 (Q): C 177.419 177.419 176.471 0.948 RESID 55 (Q): CA 58.624 58.624 57.358 1.266 RESID 55 (Q): CB 29.233 29.233 28.491 0.742 RESID 55 (Q): H 8.685 8.685 8.806 -0.121 RESID 56 (R): N 116.444 116.444 117.784 -1.340 RESID 56 (R): HA 4.426 4.426 4.450 -0.024 RESID 56 (R): C 175.110 175.110 175.176 -0.066 RESID 56 (R): CA 54.836 54.836 55.629 -0.793 RESID 56 (R): CB 30.092 30.092 31.325 -1.233 RESID 56 (R): H 8.491 8.491 8.066 0.425 RESID 57 (G): N 107.667 107.667 109.142 -1.475 RESID 57 (G): CA 44.201 44.201 44.390 -0.189 RESID 57 (G): H 7.316 7.316 7.523 -0.207 RESID 58 (P): HA 4.810 4.810 4.560 0.250 RESID 58 (P): C 176.345 176.345 175.322 1.023 RESID 58 (P): CA 63.118 63.118 62.761 0.357 RESID 58 (P): CB 32.517 32.517 32.049 0.468 RESID 59 (Q): N 121.136 121.136 124.676 -3.540 RESID 59 (Q): HA 5.160 5.160 5.225 -0.065 RESID 59 (Q): C 173.910 173.910 174.640 -0.730 RESID 59 (Q): CA 54.284 54.284 53.593 0.691 RESID 59 (Q): CB 32.688 32.688 32.827 -0.139 RESID 59 (Q): H 9.086 9.086 9.035 0.051 RESID 60 (A): N 123.241 123.241 128.066 -4.825 RESID 60 (A): HA 4.878 4.878 4.583 0.295 RESID 60 (A): C 176.210 176.210 175.322 0.888 RESID 60 (A): CA 51.216 51.216 51.217 -0.001 RESID 60 (A): CB 20.271 20.271 19.066 1.205 RESID 60 (A): H 8.796 8.796 8.407 0.389 RESID 61 (A): N 123.741 123.741 125.752 -2.011 RESID 61 (A): HA 4.670 4.670 4.590 0.080 RESID 61 (A): C 175.840 175.840 175.894 -0.054 RESID 61 (A): CA 50.868 50.868 50.337 0.531 RESID 61 (A): CB 23.063 23.063 22.567 0.496 RESID 61 (A): H 9.165 9.165 8.389 0.776 RESID 62 (N): N 118.727 118.727 115.910 2.817 RESID 62 (N): HA 4.250 4.250 4.424 -0.174 RESID 62 (N): C 178.093 178.093 174.037 4.056 RESID 62 (N): CA 53.967 53.967 53.996 -0.029 RESID 62 (N): CB 37.229 37.229 36.455 0.774 RESID 62 (N): H 9.288 9.288 8.860 0.428 RESID 63 (V): N 116.869 116.869 119.622 -2.753 RESID 63 (V): HA 4.383 4.383 4.203 0.180 RESID 63 (V): C 175.378 175.378 175.313 0.065 RESID 63 (V): CA 63.116 63.116 61.761 1.355 RESID 63 (V): CB 31.509 31.509 29.519 1.990 RESID 63 (V): H 8.129 8.129 8.096 0.033 RESID 64 (Q): N 127.534 127.534 127.489 0.045 RESID 64 (Q): HA 4.777 4.777 4.389 0.388 RESID 64 (Q): CA 54.133 54.133 55.252 -1.119 RESID 64 (Q): CB 32.174 32.174 29.728 2.446 RESID 64 (Q): H 9.104 9.104 8.502 0.602 RESID 65 (K): N 122.593 122.593 124.869 -2.276 RESID 65 (K): HA 4.295 4.295 4.217 0.078 RESID 65 (K): C 175.520 175.520 176.104 -0.584 RESID 65 (K): CA 57.760 57.760 56.227 1.533 RESID 65 (K): CB 32.714 32.714 33.142 -0.428 RESID 65 (K): H 8.637 8.637 8.576 0.061 N HA C CA CB H RESID 3 (Q): -6.763 0.449 0.478 -0.667 0.816 0.172 RESID 4 (G): -3.163 ----- -0.456 0.829 ----- -0.502 RESID 5 (T): -0.997 0.153 0.264 -1.754 -0.685 0.209 RESID 6 (V): -0.892 -0.261 -0.293 0.700 0.101 -0.059 RESID 7 (K): 9.118 0.036 -0.240 1.393 0.734 0.603 RESID 8 (W): -10.002 -0.351 -1.612 0.019 -1.195 -0.352 RESID 9 (F): -0.635 -0.655 -1.896 4.043 3.053 0.314 RESID 10 (N): 3.228 0.374 -0.507 0.702 1.671 -0.117 RESID 11 (A): 5.123 0.175 -2.760 -0.451 -0.296 1.574 RESID 12 (E): -0.966 0.025 -2.550 0.106 -0.191 -0.267 RESID 13 (K): -2.973 -0.101 -0.201 1.012 1.109 -0.150 RESID 14 (G): -2.316 ----- -0.960 1.491 ----- 0.135 RESID 15 (F): -3.911 -0.753 -1.526 -1.589 1.814 -0.912 RESID 16 (G): -0.254 ----- 2.267 0.458 ----- 0.030 RESID 17 (F): -3.450 -0.393 -0.072 0.132 2.453 -1.269 RESID 18 (I): -0.707 -0.579 -0.432 0.055 0.819 0.354 RESID 19 (E): 0.265 -0.020 -0.348 -0.385 0.975 0.156 RESID 20 (R): -1.546 -0.694 -1.498 1.310 1.156 0.892 RESID 21 (E): -1.351 0.002 -0.477 -0.263 0.600 -0.008 RESID 22 (N): 1.410 -0.079 -1.230 -0.200 0.061 0.264 RESID 23 (G): -1.749 ----- -0.500 -0.419 ----- -0.387 RESID 24 (D): -1.939 0.125 -0.430 -0.533 1.259 0.492 RESID 25 (D): -4.461 0.188 0.285 0.135 2.128 0.531 RESID 26 (V): -3.601 0.323 -0.798 -2.013 2.375 0.398 RESID 27 (F): 1.061 -1.376 -2.047 1.997 -0.091 0.026 RESID 28 (V): -2.261 0.195 -3.072 -1.879 0.074 -0.732 RESID 29 (H): 3.528 -0.326 1.325 2.070 0.498 0.291 RESID 30 (F): 1.472 -0.430 ----- -0.459 -2.422 -0.735 RESID 31 (S): 4.819 -0.176 0.407 0.026 -0.022 -0.074 RESID 32 (A): 1.530 0.074 0.188 0.241 1.423 0.571 RESID 33 (I): -0.276 0.007 -0.039 0.275 0.034 -0.006 RESID 34 (Q): -0.123 -0.089 0.386 0.616 1.450 0.264 RESID 35 (G): 1.324 ----- -1.512 0.475 ----- 0.648 RESID 36 (D): -2.063 0.410 -0.703 -0.344 1.431 0.158 RESID 37 (G): -3.727 ----- 2.949 -0.606 ----- -0.387 RESID 38 (F): 4.714 -0.105 1.240 4.767 -1.675 1.274 RESID 39 (K): -0.300 -0.165 -5.525 -0.441 1.175 -0.057 RESID 40 (S): -3.488 -1.116 ----- -0.786 -1.569 -0.507 RESID 41 (L): -6.082 0.006 -0.975 -0.846 2.814 -2.491 RESID 42 (D): -4.556 0.664 -0.423 -2.107 1.403 -0.192 RESID 43 (E): -2.521 -0.437 0.203 0.941 0.925 0.147 RESID 44 (G): 0.796 ----- -0.235 0.500 ----- 0.219 RESID 45 (Q): -0.900 -0.169 0.780 1.567 0.481 -0.018 RESID 46 (A): 0.404 0.125 1.749 0.732 -0.442 0.236 RESID 47 (V): -2.641 0.426 0.936 -0.485 1.216 -0.212 RESID 48 (T): -2.057 0.170 3.079 0.263 1.877 -0.071 RESID 49 (F): -5.870 -0.932 -1.578 1.981 -2.496 -0.054 RESID 50 (D): -1.230 0.240 0.225 1.371 -0.061 0.162 RESID 51 (V): -4.861 0.339 -0.007 -0.770 1.526 0.211 RESID 52 (E): -3.036 0.044 0.681 0.245 -1.409 -0.414 RESID 53 (E): 1.356 -0.365 0.301 0.931 -1.035 0.113 RESID 54 (G): 2.174 ----- 0.606 0.391 ----- -0.308 RESID 55 (Q): 0.805 0.521 0.948 1.266 0.742 -0.121 RESID 56 (R): -1.340 -0.024 -0.066 -0.793 -1.233 0.425 RESID 57 (G): -1.475 ----- ----- -0.189 ----- -0.207 RESID 58 (P): ----- 0.250 1.023 0.357 0.468 ----- RESID 59 (Q): -3.540 -0.065 -0.730 0.691 -0.139 0.051 RESID 60 (A): -4.825 0.295 0.888 -0.001 1.205 0.389 RESID 61 (A): -2.011 0.080 -0.054 0.531 0.496 0.776 RESID 62 (N): 2.817 -0.174 4.056 -0.029 0.774 0.428 RESID 63 (V): -2.753 0.180 0.065 1.355 1.990 0.033 RESID 64 (Q): 0.045 0.388 ----- -1.119 2.446 0.602 RESID 65 (K): -2.276 0.078 -0.584 1.533 -0.428 0.061 DATA CS_STAT_INFO N RMS: 3.324 ppm Count: 62 Average Difference: 1.127 +/- 3.152 ppm DATA CS_STAT_INFO HA RMS: 0.436 ppm Count: 73 Average Difference: 0.015 +/- 0.438 ppm DATA CS_STAT_INFO C RMS: 1.492 ppm Count: 60 Average Difference: 0.193 +/- 1.492 ppm DATA CS_STAT_INFO CA RMS: 1.251 ppm Count: 63 Average Difference: -0.292 +/- 1.227 ppm DATA CS_STAT_INFO CB RMS: 1.385 ppm Count: 55 Average Difference: -0.517 +/- 1.296 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 62 Average Difference: -0.042 +/- 0.573 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.926 4.926 4.631 0.295 RESID 2 (E): C 173.979 173.979 174.204 -0.225 RESID 2 (E): CB 26.849 26.849 34.289 -7.440 RESID 3 (Q): N 116.901 116.901 123.177 -6.276 RESID 3 (Q): HA 5.150 5.150 4.787 0.363 RESID 3 (Q): C 175.962 175.962 175.538 0.424 RESID 3 (Q): CA 54.124 54.124 55.165 -1.041 RESID 3 (Q): CB 31.938 31.938 30.084 1.854 RESID 3 (Q): H 8.202 8.202 8.568 -0.366 RESID 4 (G): N 108.174 108.174 114.355 -6.181 RESID 4 (G): C 172.109 172.109 172.935 -0.826 RESID 4 (G): CA 45.614 45.614 44.653 0.961 RESID 4 (G): H 8.629 8.629 9.169 -0.540 RESID 5 (T): N 114.528 114.528 118.583 -4.055 RESID 5 (T): HA 5.210 5.210 4.625 0.585 RESID 5 (T): C 173.994 173.994 174.656 -0.662 RESID 5 (T): CA 60.077 60.077 62.460 -2.383 RESID 5 (T): CB 71.635 71.635 69.526 2.109 RESID 5 (T): H 8.417 8.417 8.279 0.138 RESID 6 (V): N 125.816 125.816 128.444 -2.628 RESID 6 (V): HA 3.521 3.521 3.767 -0.246 RESID 6 (V): C 175.620 175.620 175.872 -0.252 RESID 6 (V): CA 65.068 65.068 64.469 0.599 RESID 6 (V): CB 31.632 31.632 30.844 0.788 RESID 6 (V): H 8.908 8.908 9.056 -0.148 RESID 7 (K): N 135.919 135.919 128.191 7.728 RESID 7 (K): HA 4.214 4.214 4.108 0.106 RESID 7 (K): C 175.913 175.913 176.541 -0.628 RESID 7 (K): CA 58.754 58.754 58.088 0.666 RESID 7 (K): CB 35.092 35.092 33.566 1.526 RESID 7 (K): H 9.260 9.260 8.472 0.788 RESID 8 (W): N 110.597 110.597 119.103 -8.506 RESID 8 (W): HA 4.567 4.567 4.831 -0.264 RESID 8 (W): C 173.327 173.327 174.237 -0.910 RESID 8 (W): CA 55.871 55.871 56.656 -0.785 RESID 8 (W): CB 30.675 30.675 32.829 -2.154 RESID 8 (W): H 7.372 7.372 8.018 -0.646 RESID 9 (F): N 120.373 120.373 124.804 -4.431 RESID 9 (F): HA 4.180 4.180 4.771 -0.591 RESID 9 (F): C 172.561 172.561 174.089 -1.528 RESID 9 (F): CA 59.110 59.110 56.790 2.320 RESID 9 (F): CB 42.287 42.287 40.691 1.596 RESID 9 (F): H 9.265 9.265 8.945 0.320 RESID 10 (N): N 127.710 127.710 126.951 0.759 RESID 10 (N): HA 4.933 4.933 4.589 0.344 RESID 10 (N): C 174.373 174.373 174.830 -0.457 RESID 10 (N): CA 51.898 51.898 50.940 0.958 RESID 10 (N): CB 38.909 38.909 37.445 1.464 RESID 10 (N): H 8.223 8.223 8.399 -0.176 RESID 11 (A): N 129.186 129.186 126.761 2.425 RESID 11 (A): HA 4.303 4.303 4.008 0.295 RESID 11 (A): C 176.087 176.087 178.199 -2.112 RESID 11 (A): CA 53.809 53.809 53.700 0.109 RESID 11 (A): CB 18.701 18.701 18.648 0.053 RESID 11 (A): H 9.119 9.119 7.810 1.309 RESID 12 (E): N 116.366 116.366 117.290 -0.924 RESID 12 (E): HA 4.023 4.023 4.112 -0.089 RESID 12 (E): C 175.119 175.119 177.154 -2.035 RESID 12 (E): CA 58.448 58.448 57.831 0.617 RESID 12 (E): CB 29.156 29.156 29.491 -0.335 RESID 12 (E): H 8.082 8.082 7.855 0.227 RESID 13 (K): N 113.821 113.821 115.855 -2.034 RESID 13 (K): HA 4.312 4.312 4.365 -0.053 RESID 13 (K): C 177.130 177.130 176.774 0.356 RESID 13 (K): CA 56.812 56.812 56.199 0.613 RESID 13 (K): CB 34.614 34.614 35.156 -0.542 RESID 13 (K): H 7.273 7.273 7.235 0.038 RESID 14 (G): N 105.929 105.929 108.527 -2.598 RESID 14 (G): C 172.485 172.485 172.931 -0.446 RESID 14 (G): CA 46.754 46.754 45.169 1.585 RESID 14 (G): H 8.370 8.370 8.077 0.293 RESID 15 (F): N 112.060 112.060 115.196 -3.136 RESID 15 (F): HA 4.814 4.814 4.816 -0.002 RESID 15 (F): C 171.414 171.414 172.594 -1.180 RESID 15 (F): CA 53.720 53.720 55.350 -1.631 RESID 15 (F): CB 42.723 42.723 40.203 2.520 RESID 15 (F): H 6.572 6.572 7.240 -0.668 RESID 16 (G): N 105.419 105.419 105.434 -0.015 RESID 16 (G): C 173.812 173.812 171.414 2.398 RESID 16 (G): CA 44.912 44.912 45.476 -0.564 RESID 16 (G): H 7.851 7.851 7.852 -0.001 RESID 17 (F): N 115.154 115.154 118.236 -3.082 RESID 17 (F): HA 5.008 5.008 5.434 -0.426 RESID 17 (F): C 174.568 174.568 174.742 -0.174 RESID 17 (F): CA 56.724 56.724 56.649 0.075 RESID 17 (F): CB 45.189 45.189 42.905 2.284 RESID 17 (F): H 7.800 7.800 8.931 -1.131 RESID 18 (I): N 122.756 122.756 123.050 -0.294 RESID 18 (I): HA 4.061 4.061 4.735 -0.674 RESID 18 (I): C 174.459 174.459 175.164 -0.705 RESID 18 (I): CA 60.156 60.156 60.111 0.045 RESID 18 (I): CB 41.379 41.379 40.432 0.947 RESID 18 (I): H 9.337 9.337 8.941 0.396 RESID 19 (E): N 126.777 126.777 127.301 -0.524 RESID 19 (E): HA 4.915 4.915 4.721 0.194 RESID 19 (E): C 175.169 175.169 175.442 -0.273 RESID 19 (E): CA 54.980 54.980 55.605 -0.625 RESID 19 (E): CB 32.204 32.204 30.863 1.341 RESID 19 (E): H 9.294 9.294 8.525 0.769 RESID 20 (R): N 123.573 123.573 125.191 -1.618 RESID 20 (R): HA 4.020 4.020 4.586 -0.566 RESID 20 (R): C 176.345 176.345 177.770 -1.425 RESID 20 (R): CA 55.406 55.406 55.787 -0.381 RESID 20 (R): CB 33.630 33.630 31.929 1.701 RESID 20 (R): H 9.290 9.290 8.909 0.381 RESID 21 (E): N 121.542 121.542 121.855 -0.313 RESID 21 (E): HA 4.100 4.100 4.154 -0.054 RESID 21 (E): C 177.265 177.265 176.614 0.651 RESID 21 (E): CA 58.795 58.795 58.895 -0.100 RESID 21 (E): CB 29.908 29.908 29.439 0.469 RESID 21 (E): H 9.066 9.066 9.061 0.005 RESID 22 (N): N 115.336 115.336 115.400 -0.064 RESID 22 (N): HA 4.748 4.748 4.806 -0.058 RESID 22 (N): C 174.806 174.806 175.955 -1.149 RESID 22 (N): CA 53.129 53.129 52.893 0.236 RESID 22 (N): CB 39.020 39.020 38.217 0.803 RESID 22 (N): H 8.257 8.257 8.045 0.212 RESID 23 (G): N 107.564 107.564 108.215 -0.651 RESID 23 (G): C 172.948 172.948 173.818 -0.870 RESID 23 (G): CA 44.696 44.696 45.252 -0.556 RESID 23 (G): H 7.866 7.866 8.187 -0.321 RESID 24 (D): N 120.038 120.038 121.859 -1.821 RESID 24 (D): HA 4.628 4.628 4.654 -0.026 RESID 24 (D): C 175.559 175.559 175.807 -0.248 RESID 24 (D): CA 54.453 54.453 53.111 1.342 RESID 24 (D): CB 41.544 41.544 40.832 0.712 RESID 24 (D): H 8.370 8.370 7.861 0.509 RESID 25 (D): N 120.666 120.666 127.532 -6.866 RESID 25 (D): HA 4.921 4.921 4.632 0.289 RESID 25 (D): C 176.258 176.258 175.782 0.476 RESID 25 (D): CA 54.973 54.973 55.364 -0.391 RESID 25 (D): CB 42.488 42.488 40.489 1.999 RESID 25 (D): H 8.698 8.698 8.056 0.642 RESID 26 (V): N 120.541 120.541 123.918 -3.377 RESID 26 (V): HA 4.346 4.346 4.040 0.306 RESID 26 (V): C 174.724 174.724 175.698 -0.974 RESID 26 (V): CA 60.847 60.847 62.516 -1.669 RESID 26 (V): CB 34.500 34.500 32.244 2.256 RESID 26 (V): H 9.365 9.365 8.590 0.775 RESID 27 (F): N 130.752 130.752 129.627 1.125 RESID 27 (F): HA 3.530 3.530 4.884 -1.354 RESID 27 (F): C 172.517 172.517 174.759 -2.242 RESID 27 (F): CA 58.978 58.978 57.132 1.846 RESID 27 (F): CB 39.934 39.934 39.599 0.335 RESID 27 (F): H 8.335 8.335 8.434 -0.099 RESID 28 (V): N 124.530 124.530 128.193 -3.663 RESID 28 (V): HA 4.393 4.393 4.067 0.326 RESID 28 (V): C 170.556 170.556 173.532 -2.976 RESID 28 (V): CA 57.706 57.706 60.646 -2.940 RESID 28 (V): CB 34.597 34.597 33.614 0.983 RESID 28 (V): H 7.411 7.411 8.259 -0.848 RESID 29 (H): N 127.448 127.448 122.103 5.345 RESID 29 (H): HA 4.559 4.559 4.908 -0.349 RESID 29 (H): C 177.582 177.582 175.805 1.777 RESID 29 (H): CA 55.739 55.739 53.912 1.827 RESID 29 (H): CB 33.542 33.542 31.899 1.643 RESID 29 (H): H 8.561 8.561 7.656 0.905 RESID 30 (F): N 122.691 122.691 119.463 3.228 RESID 30 (F): HA 3.862 3.862 4.223 -0.361 RESID 30 (F): CA 59.990 59.990 60.430 -0.440 RESID 30 (F): CB 36.480 36.480 38.445 -1.965 RESID 30 (F): H 7.970 7.970 8.210 -0.240 RESID 31 (S): N 118.356 118.356 114.580 3.776 RESID 31 (S): HA 3.858 3.858 4.316 -0.458 RESID 31 (S): C 175.382 175.382 174.210 1.172 RESID 31 (S): CA 59.761 59.761 58.844 0.917 RESID 31 (S): CB 62.630 62.630 63.059 -0.429 RESID 31 (S): H 7.623 7.623 7.481 0.142 RESID 32 (A): N 124.536 124.536 123.526 1.010 RESID 32 (A): HA 4.405 4.405 4.539 -0.134 RESID 32 (A): C 177.706 177.706 176.391 1.315 RESID 32 (A): CA 52.384 52.384 51.718 0.666 RESID 32 (A): CB 21.173 21.173 20.945 0.228 RESID 32 (A): H 7.902 7.902 7.829 0.073 RESID 33 (I): N 121.051 121.051 122.118 -1.067 RESID 33 (I): HA 3.841 3.841 3.890 -0.049 RESID 33 (I): C 175.517 175.517 175.100 0.417 RESID 33 (I): CA 62.252 62.252 61.774 0.478 RESID 33 (I): CB 37.984 37.984 37.867 0.117 RESID 33 (I): H 7.595 7.595 7.469 0.126 RESID 34 (Q): N 126.803 126.803 126.828 -0.025 RESID 34 (Q): HA 4.255 4.255 4.488 -0.233 RESID 34 (Q): C 176.167 176.167 176.515 -0.348 RESID 34 (Q): CA 55.872 55.872 55.263 0.609 RESID 34 (Q): CB 29.510 29.510 27.912 1.598 RESID 34 (Q): H 8.714 8.714 8.631 0.083 RESID 35 (G): N 110.928 110.928 114.102 -3.174 RESID 35 (G): C 172.763 172.763 172.636 0.127 RESID 35 (G): CA 44.838 44.838 44.559 0.279 RESID 35 (G): H 8.411 8.411 8.793 -0.382 RESID 36 (D): N 119.994 119.994 121.765 -1.771 RESID 36 (D): HA 4.799 4.799 4.561 0.238 RESID 36 (D): C 176.584 176.584 176.352 0.232 RESID 36 (D): CA 53.957 53.957 54.321 -0.364 RESID 36 (D): CB 42.297 42.297 40.954 1.343 RESID 36 (D): H 8.319 8.319 7.814 0.505 RESID 37 (G): N 108.688 108.688 114.797 -6.109 RESID 37 (G): C 176.528 176.528 173.074 3.454 RESID 37 (G): CA 44.676 44.676 44.805 -0.129 RESID 37 (G): H 8.390 8.390 8.008 0.382 RESID 38 (F): N 122.793 122.793 123.319 -0.526 RESID 38 (F): HA 4.767 4.767 4.759 0.008 RESID 38 (F): C 175.402 175.402 175.707 -0.305 RESID 38 (F): CA 59.992 59.992 57.167 2.825 RESID 38 (F): CB 39.043 39.043 40.609 -1.566 RESID 38 (F): H 8.423 8.423 8.168 0.255 RESID 39 (K): N 123.349 123.349 126.882 -3.533 RESID 39 (K): HA 4.333 4.333 4.475 -0.142 RESID 39 (K): C 169.990 169.990 175.525 -5.535 RESID 39 (K): CA 55.478 55.478 55.556 -0.078 RESID 39 (K): CB 32.335 32.335 31.408 0.927 RESID 39 (K): H 8.592 8.592 8.808 -0.216 RESID 40 (S): N 113.941 113.941 115.530 -1.589 RESID 40 (S): HA 3.673 3.673 4.303 -0.630 RESID 40 (S): CA 57.015 57.015 57.495 -0.480 RESID 40 (S): CB 64.589 64.589 64.907 -0.319 RESID 40 (S): H 7.444 7.444 7.813 -0.369 RESID 41 (L): N 117.107 117.107 124.878 -7.771 RESID 41 (L): HA 4.394 4.394 4.194 0.200 RESID 41 (L): C 173.917 173.917 176.051 -2.134 RESID 41 (L): CA 52.414 52.414 54.081 -1.667 RESID 41 (L): CB 46.815 46.815 42.797 4.018 RESID 41 (L): H 5.598 5.598 6.937 -1.339 RESID 42 (D): N 118.896 118.896 123.755 -4.859 RESID 42 (D): HA 4.894 4.894 4.734 0.160 RESID 42 (D): C 175.559 175.559 175.630 -0.071 RESID 42 (D): CA 52.777 52.777 53.205 -0.428 RESID 42 (D): CB 42.970 42.970 42.460 0.510 RESID 42 (D): H 8.156 8.156 8.502 -0.346 RESID 43 (E): N 121.023 121.023 123.056 -2.033 RESID 43 (E): HA 3.518 3.518 4.097 -0.579 RESID 43 (E): C 177.211 177.211 177.620 -0.409 RESID 43 (E): CA 58.444 58.444 56.718 1.726 RESID 43 (E): CB 29.531 29.531 29.149 0.382 RESID 43 (E): H 8.689 8.689 8.717 -0.028 RESID 44 (G): N 113.916 113.916 111.582 2.334 RESID 44 (G): C 173.870 173.870 174.066 -0.196 RESID 44 (G): CA 45.194 45.194 44.850 0.344 RESID 44 (G): H 8.971 8.971 8.698 0.273 RESID 45 (Q): N 120.533 120.533 121.777 -1.244 RESID 45 (Q): HA 4.177 4.177 4.429 -0.252 RESID 45 (Q): C 175.454 175.454 174.223 1.231 RESID 45 (Q): CA 56.105 56.105 54.333 1.772 RESID 45 (Q): CB 30.398 30.398 30.368 0.030 RESID 45 (Q): H 7.634 7.634 7.605 0.029 RESID 46 (A): N 130.118 130.118 128.431 1.687 RESID 46 (A): HA 4.933 4.933 5.081 -0.148 RESID 46 (A): C 178.148 178.148 176.511 1.637 RESID 46 (A): CA 52.206 52.206 51.054 1.152 RESID 46 (A): CB 18.983 18.983 19.884 -0.901 RESID 46 (A): H 8.894 8.894 8.462 0.432 RESID 47 (V): N 114.581 114.581 119.017 -4.436 RESID 47 (V): HA 5.408 5.408 5.006 0.402 RESID 47 (V): C 175.654 175.654 174.723 0.931 RESID 47 (V): CA 58.872 58.872 59.060 -0.188 RESID 47 (V): CB 37.129 37.129 34.962 2.167 RESID 47 (V): H 8.591 8.591 8.764 -0.173 RESID 48 (T): N 113.346 113.346 113.680 -0.334 RESID 48 (T): HA 5.398 5.398 5.188 0.210 RESID 48 (T): C 177.527 177.527 174.247 3.280 RESID 48 (T): CA 60.253 60.253 60.095 0.158 RESID 48 (T): CB 71.323 71.323 68.981 2.342 RESID 48 (T): H 8.943 8.943 8.188 0.755 RESID 49 (F): N 116.531 116.531 122.387 -5.856 RESID 49 (F): HA 5.003 5.003 5.966 -0.963 RESID 49 (F): C 171.900 171.900 173.540 -1.640 RESID 49 (F): CA 56.589 56.589 54.478 2.111 RESID 49 (F): CB 39.741 39.741 42.514 -2.773 RESID 49 (F): H 8.214 8.214 8.602 -0.388 RESID 50 (D): N 118.134 118.134 120.175 -2.041 RESID 50 (D): HA 5.167 5.167 5.075 0.092 RESID 50 (D): C 175.559 175.559 175.069 0.490 RESID 50 (D): CA 53.971 53.971 52.478 1.493 RESID 50 (D): CB 43.986 43.986 44.093 -0.107 RESID 50 (D): H 8.862 8.862 9.110 -0.248 RESID 51 (V): N 120.815 120.815 125.702 -4.887 RESID 51 (V): HA 4.770 4.770 4.281 0.489 RESID 51 (V): C 175.378 175.378 175.627 -0.249 RESID 51 (V): CA 62.046 62.046 63.320 -1.274 RESID 51 (V): CB 33.854 33.854 31.848 2.006 RESID 51 (V): H 8.700 8.700 8.749 -0.049 RESID 52 (E): N 127.575 127.575 129.616 -2.041 RESID 52 (E): HA 4.780 4.780 4.482 0.298 RESID 52 (E): C 175.436 175.436 176.118 -0.682 RESID 52 (E): CA 54.133 54.133 54.572 -0.439 RESID 52 (E): CB 32.295 32.295 32.511 -0.216 RESID 52 (E): H 9.062 9.062 9.007 0.055 RESID 53 (E): N 124.119 124.119 124.296 -0.177 RESID 53 (E): HA 4.260 4.260 4.457 -0.197 RESID 53 (E): C 176.436 176.436 176.699 -0.263 RESID 53 (E): CA 56.417 56.417 55.594 0.823 RESID 53 (E): CB 29.392 29.392 29.270 0.122 RESID 53 (E): H 8.808 8.808 8.709 0.099 RESID 54 (G): N 113.794 113.794 111.548 2.246 RESID 54 (G): C 175.559 175.559 175.772 -0.213 RESID 54 (G): CA 44.527 44.527 44.359 0.168 RESID 54 (G): H 7.822 7.822 7.800 0.022 RESID 55 (Q): N 121.059 121.059 118.956 2.103 RESID 55 (Q): HA 4.757 4.757 4.099 0.658 RESID 55 (Q): C 177.419 177.419 176.560 0.859 RESID 55 (Q): CA 58.624 58.624 57.762 0.862 RESID 55 (Q): CB 29.233 29.233 28.733 0.500 RESID 55 (Q): H 8.685 8.685 8.589 0.096 RESID 56 (R): N 116.444 116.444 117.022 -0.578 RESID 56 (R): HA 4.426 4.426 4.690 -0.264 RESID 56 (R): C 175.110 175.110 175.128 -0.018 RESID 56 (R): CA 54.836 54.836 55.597 -0.761 RESID 56 (R): CB 30.092 30.092 30.923 -0.831 RESID 56 (R): H 8.491 8.491 8.101 0.390 RESID 57 (G): N 107.667 107.667 109.516 -1.849 RESID 57 (G): CA 44.201 44.201 44.824 -0.623 RESID 57 (G): H 7.316 7.316 7.290 0.026 RESID 58 (P): HA 4.810 4.810 4.875 -0.065 RESID 58 (P): C 176.345 176.345 175.662 0.683 RESID 58 (P): CA 63.118 63.118 62.503 0.615 RESID 58 (P): CB 32.517 32.517 32.511 0.006 RESID 59 (Q): N 121.136 121.136 123.452 -2.316 RESID 59 (Q): HA 5.160 5.160 5.226 -0.066 RESID 59 (Q): C 173.910 173.910 174.837 -0.927 RESID 59 (Q): CA 54.284 54.284 54.183 0.101 RESID 59 (Q): CB 32.688 32.688 32.988 -0.300 RESID 59 (Q): H 9.086 9.086 9.015 0.071 RESID 60 (A): N 123.241 123.241 127.448 -4.207 RESID 60 (A): HA 4.878 4.878 4.635 0.243 RESID 60 (A): C 176.210 176.210 175.369 0.841 RESID 60 (A): CA 51.216 51.216 51.462 -0.245 RESID 60 (A): CB 20.271 20.271 19.072 1.199 RESID 60 (A): H 8.796 8.796 8.888 -0.092 RESID 61 (A): N 123.741 123.741 126.394 -2.653 RESID 61 (A): HA 4.670 4.670 4.534 0.136 RESID 61 (A): C 175.840 175.840 175.699 0.141 RESID 61 (A): CA 50.868 50.868 50.093 0.775 RESID 61 (A): CB 23.063 23.063 22.549 0.514 RESID 61 (A): H 9.165 9.165 8.679 0.486 RESID 62 (N): N 118.727 118.727 116.101 2.626 RESID 62 (N): HA 4.250 4.250 4.415 -0.165 RESID 62 (N): C 178.093 178.093 173.922 4.171 RESID 62 (N): CA 53.967 53.967 54.010 -0.043 RESID 62 (N): CB 37.229 37.229 36.433 0.796 RESID 62 (N): H 9.288 9.288 8.867 0.421 RESID 63 (V): N 116.869 116.869 120.700 -3.831 RESID 63 (V): HA 4.383 4.383 4.080 0.303 RESID 63 (V): C 175.378 175.378 174.946 0.432 RESID 63 (V): CA 63.116 63.116 62.359 0.757 RESID 63 (V): CB 31.509 31.509 30.577 0.932 RESID 63 (V): H 8.129 8.129 8.469 -0.340 RESID 64 (Q): N 127.534 127.534 126.989 0.545 RESID 64 (Q): HA 4.777 4.777 4.621 0.156 RESID 64 (Q): CA 54.133 54.133 54.213 -0.080 RESID 64 (Q): CB 32.174 32.174 31.450 0.724 RESID 64 (Q): H 9.104 9.104 8.834 0.270 RESID 65 (K): N 122.593 122.593 123.114 -0.521 RESID 65 (K): HA 4.295 4.295 4.294 0.001 RESID 65 (K): C 175.520 175.520 175.483 0.037 RESID 65 (K): CA 57.760 57.760 56.734 1.026 RESID 65 (K): CB 32.714 32.714 32.743 -0.029 RESID 65 (K): H 8.637 8.637 8.613 0.024 N HA C CA CB H RESID 3 (Q): -6.276 0.363 0.424 -1.041 1.854 -0.366 RESID 4 (G): -6.181 ----- -0.826 0.961 ----- -0.540 RESID 5 (T): -4.055 0.585 -0.662 -2.383 2.109 0.138 RESID 6 (V): -2.628 -0.246 -0.252 0.599 0.788 -0.148 RESID 7 (K): 7.728 0.106 -0.628 0.666 1.526 0.788 RESID 8 (W): -8.506 -0.264 -0.910 -0.785 -2.154 -0.646 RESID 9 (F): -4.431 -0.591 -1.528 2.320 1.596 0.320 RESID 10 (N): 0.759 0.344 -0.457 0.958 1.464 -0.176 RESID 11 (A): 2.425 0.295 -2.112 0.109 0.053 1.309 RESID 12 (E): -0.924 -0.089 -2.035 0.617 -0.335 0.227 RESID 13 (K): -2.034 -0.053 0.356 0.613 -0.542 0.038 RESID 14 (G): -2.598 ----- -0.446 1.585 ----- 0.293 RESID 15 (F): -3.136 -0.002 -1.180 -1.631 2.520 -0.668 RESID 16 (G): -0.015 ----- 2.398 -0.564 ----- -0.001 RESID 17 (F): -3.082 -0.426 -0.174 0.075 2.284 -1.131 RESID 18 (I): -0.294 -0.674 -0.705 0.045 0.947 0.396 RESID 19 (E): -0.524 0.194 -0.273 -0.625 1.341 0.769 RESID 20 (R): -1.618 -0.566 -1.425 -0.381 1.701 0.381 RESID 21 (E): -0.313 -0.054 0.651 -0.100 0.469 0.005 RESID 22 (N): -0.064 -0.058 -1.149 0.236 0.803 0.212 RESID 23 (G): -0.651 ----- -0.870 -0.556 ----- -0.321 RESID 24 (D): -1.821 -0.026 -0.248 1.342 0.712 0.509 RESID 25 (D): -6.866 0.289 0.476 -0.391 1.999 0.642 RESID 26 (V): -3.377 0.306 -0.974 -1.669 2.256 0.775 RESID 27 (F): 1.125 -1.354 -2.242 1.846 0.335 -0.099 RESID 28 (V): -3.663 0.326 -2.976 -2.940 0.983 -0.848 RESID 29 (H): 5.345 -0.349 1.777 1.827 1.643 0.905 RESID 30 (F): 3.228 -0.361 ----- -0.440 -1.965 -0.240 RESID 31 (S): 3.776 -0.458 1.172 0.917 -0.429 0.142 RESID 32 (A): 1.010 -0.134 1.315 0.666 0.228 0.073 RESID 33 (I): -1.067 -0.049 0.417 0.478 0.117 0.126 RESID 34 (Q): -0.025 -0.233 -0.348 0.609 1.598 0.083 RESID 35 (G): -3.174 ----- 0.127 0.279 ----- -0.382 RESID 36 (D): -1.771 0.238 0.232 -0.364 1.343 0.505 RESID 37 (G): -6.109 ----- 3.454 -0.129 ----- 0.382 RESID 38 (F): -0.526 0.008 -0.305 2.825 -1.566 0.255 RESID 39 (K): -3.533 -0.142 -5.535 -0.078 0.927 -0.216 RESID 40 (S): -1.589 -0.630 ----- -0.480 -0.319 -0.369 RESID 41 (L): -7.771 0.200 -2.134 -1.667 4.018 -1.339 RESID 42 (D): -4.859 0.160 -0.071 -0.428 0.510 -0.346 RESID 43 (E): -2.033 -0.579 -0.409 1.726 0.382 -0.028 RESID 44 (G): 2.334 ----- -0.196 0.344 ----- 0.273 RESID 45 (Q): -1.244 -0.252 1.231 1.772 0.030 0.029 RESID 46 (A): 1.687 -0.148 1.637 1.152 -0.901 0.432 RESID 47 (V): -4.436 0.402 0.931 -0.188 2.167 -0.173 RESID 48 (T): -0.334 0.210 3.280 0.158 2.342 0.755 RESID 49 (F): -5.856 -0.963 -1.640 2.111 -2.773 -0.388 RESID 50 (D): -2.041 0.092 0.490 1.493 -0.107 -0.248 RESID 51 (V): -4.887 0.489 -0.249 -1.274 2.006 -0.049 RESID 52 (E): -2.041 0.298 -0.682 -0.439 -0.216 0.055 RESID 53 (E): -0.177 -0.197 -0.263 0.823 0.122 0.099 RESID 54 (G): 2.246 ----- -0.213 0.168 ----- 0.022 RESID 55 (Q): 2.103 0.658 0.859 0.862 0.500 0.096 RESID 56 (R): -0.578 -0.264 -0.018 -0.761 -0.831 0.390 RESID 57 (G): -1.849 ----- ----- -0.623 ----- 0.026 RESID 58 (P): ----- -0.065 0.683 0.615 0.006 ----- RESID 59 (Q): -2.316 -0.066 -0.927 0.101 -0.300 0.071 RESID 60 (A): -4.207 0.243 0.841 -0.245 1.199 -0.092 RESID 61 (A): -2.653 0.136 0.141 0.775 0.514 0.486 RESID 62 (N): 2.626 -0.165 4.171 -0.043 0.796 0.421 RESID 63 (V): -3.831 0.303 0.432 0.757 0.932 -0.340 RESID 64 (Q): 0.545 0.156 ----- -0.080 0.724 0.270 RESID 65 (K): -0.521 0.001 0.037 1.026 -0.029 0.024 DATA CS_STAT_INFO N RMS: 3.458 ppm Count: 62 Average Difference: 1.541 +/- 3.120 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 73 Average Difference: 0.003 +/- 0.413 ppm DATA CS_STAT_INFO C RMS: 1.502 ppm Count: 60 Average Difference: 0.129 +/- 1.509 ppm DATA CS_STAT_INFO CA RMS: 1.109 ppm Count: 63 Average Difference: -0.209 +/- 1.098 ppm DATA CS_STAT_INFO CB RMS: 1.723 ppm Count: 55 Average Difference: -0.508 +/- 1.662 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 62 Average Difference: -0.058 +/- 0.471 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.926 4.926 4.471 0.455 RESID 2 (E): C 173.979 173.979 175.021 -1.042 RESID 2 (E): CB 26.849 26.849 31.947 -5.098 RESID 3 (Q): N 116.901 116.901 119.770 -2.869 RESID 3 (Q): HA 5.150 5.150 4.660 0.490 RESID 3 (Q): C 175.962 175.962 175.848 0.114 RESID 3 (Q): CA 54.124 54.124 54.985 -0.861 RESID 3 (Q): CB 31.938 31.938 29.796 2.142 RESID 3 (Q): H 8.202 8.202 8.471 -0.269 RESID 4 (G): N 108.174 108.174 112.030 -3.856 RESID 4 (G): C 172.109 172.109 172.724 -0.615 RESID 4 (G): CA 45.614 45.614 43.951 1.663 RESID 4 (G): H 8.629 8.629 9.063 -0.434 RESID 5 (T): N 114.528 114.528 118.318 -3.790 RESID 5 (T): HA 5.210 5.210 4.934 0.276 RESID 5 (T): C 173.994 173.994 174.831 -0.837 RESID 5 (T): CA 60.077 60.077 62.018 -1.941 RESID 5 (T): CB 71.635 71.635 69.872 1.763 RESID 5 (T): H 8.417 8.417 8.066 0.351 RESID 6 (V): N 125.816 125.816 128.322 -2.506 RESID 6 (V): HA 3.521 3.521 3.820 -0.299 RESID 6 (V): C 175.620 175.620 176.467 -0.847 RESID 6 (V): CA 65.068 65.068 63.486 1.582 RESID 6 (V): CB 31.632 31.632 30.672 0.960 RESID 6 (V): H 8.908 8.908 9.011 -0.103 RESID 7 (K): N 135.919 135.919 128.584 7.335 RESID 7 (K): HA 4.214 4.214 3.887 0.327 RESID 7 (K): C 175.913 175.913 176.048 -0.135 RESID 7 (K): CA 58.754 58.754 58.284 0.470 RESID 7 (K): CB 35.092 35.092 33.030 2.062 RESID 7 (K): H 9.260 9.260 8.938 0.322 RESID 8 (W): N 110.597 110.597 117.555 -6.958 RESID 8 (W): HA 4.567 4.567 4.981 -0.414 RESID 8 (W): C 173.327 173.327 174.423 -1.096 RESID 8 (W): CA 55.871 55.871 56.879 -1.008 RESID 8 (W): CB 30.675 30.675 32.701 -2.026 RESID 8 (W): H 7.372 7.372 7.775 -0.403 RESID 9 (F): N 120.373 120.373 124.537 -4.164 RESID 9 (F): HA 4.180 4.180 4.745 -0.565 RESID 9 (F): C 172.561 172.561 174.092 -1.531 RESID 9 (F): CA 59.110 59.110 55.773 3.337 RESID 9 (F): CB 42.287 42.287 40.242 2.045 RESID 9 (F): H 9.265 9.265 9.559 -0.294 RESID 10 (N): N 127.710 127.710 128.147 -0.437 RESID 10 (N): HA 4.933 4.933 4.537 0.396 RESID 10 (N): C 174.373 174.373 174.443 -0.070 RESID 10 (N): CA 51.898 51.898 52.677 -0.779 RESID 10 (N): CB 38.909 38.909 37.278 1.631 RESID 10 (N): H 8.223 8.223 8.227 -0.004 RESID 11 (A): N 129.186 129.186 125.627 3.559 RESID 11 (A): HA 4.303 4.303 3.342 0.961 RESID 11 (A): C 176.087 176.087 178.682 -2.595 RESID 11 (A): CA 53.809 53.809 54.539 -0.730 RESID 11 (A): CB 18.701 18.701 18.700 0.001 RESID 11 (A): H 9.119 9.119 7.360 1.759 RESID 12 (E): N 116.366 116.366 117.121 -0.755 RESID 12 (E): HA 4.023 4.023 4.001 0.022 RESID 12 (E): C 175.119 175.119 177.748 -2.629 RESID 12 (E): CA 58.448 58.448 58.516 -0.068 RESID 12 (E): CB 29.156 29.156 29.221 -0.065 RESID 12 (E): H 8.082 8.082 8.360 -0.278 RESID 13 (K): N 113.821 113.821 116.624 -2.803 RESID 13 (K): HA 4.312 4.312 4.184 0.128 RESID 13 (K): C 177.130 177.130 177.211 -0.081 RESID 13 (K): CA 56.812 56.812 55.583 1.229 RESID 13 (K): CB 34.614 34.614 32.723 1.891 RESID 13 (K): H 7.273 7.273 7.177 0.096 RESID 14 (G): N 105.929 105.929 107.661 -1.732 RESID 14 (G): C 172.485 172.485 173.097 -0.612 RESID 14 (G): CA 46.754 46.754 44.794 1.960 RESID 14 (G): H 8.370 8.370 8.040 0.330 RESID 15 (F): N 112.060 112.060 114.826 -2.766 RESID 15 (F): HA 4.814 4.814 5.286 -0.472 RESID 15 (F): C 171.414 171.414 172.716 -1.302 RESID 15 (F): CA 53.720 53.720 55.300 -1.580 RESID 15 (F): CB 42.723 42.723 40.386 2.337 RESID 15 (F): H 6.572 6.572 7.098 -0.526 RESID 16 (G): N 105.419 105.419 105.757 -0.338 RESID 16 (G): C 173.812 173.812 171.529 2.283 RESID 16 (G): CA 44.912 44.912 44.241 0.671 RESID 16 (G): H 7.851 7.851 7.933 -0.082 RESID 17 (F): N 115.154 115.154 118.164 -3.010 RESID 17 (F): HA 5.008 5.008 5.681 -0.673 RESID 17 (F): C 174.568 174.568 174.999 -0.431 RESID 17 (F): CA 56.724 56.724 56.560 0.164 RESID 17 (F): CB 45.189 45.189 43.142 2.047 RESID 17 (F): H 7.800 7.800 8.457 -0.657 RESID 18 (I): N 122.756 122.756 121.649 1.107 RESID 18 (I): HA 4.061 4.061 4.779 -0.718 RESID 18 (I): C 174.459 174.459 174.590 -0.131 RESID 18 (I): CA 60.156 60.156 59.662 0.494 RESID 18 (I): CB 41.379 41.379 42.078 -0.699 RESID 18 (I): H 9.337 9.337 8.936 0.401 RESID 19 (E): N 126.777 126.777 123.595 3.182 RESID 19 (E): HA 4.915 4.915 5.009 -0.094 RESID 19 (E): C 175.169 175.169 175.294 -0.125 RESID 19 (E): CA 54.980 54.980 54.749 0.231 RESID 19 (E): CB 32.204 32.204 31.576 0.628 RESID 19 (E): H 9.294 9.294 8.849 0.445 RESID 20 (R): N 123.573 123.573 126.440 -2.867 RESID 20 (R): HA 4.020 4.020 4.804 -0.784 RESID 20 (R): C 176.345 176.345 177.501 -1.156 RESID 20 (R): CA 55.406 55.406 54.789 0.616 RESID 20 (R): CB 33.630 33.630 32.729 0.901 RESID 20 (R): H 9.290 9.290 8.864 0.426 RESID 21 (E): N 121.542 121.542 123.433 -1.891 RESID 21 (E): HA 4.100 4.100 4.060 0.040 RESID 21 (E): C 177.265 177.265 176.878 0.387 RESID 21 (E): CA 58.795 58.795 58.870 -0.075 RESID 21 (E): CB 29.908 29.908 29.745 0.163 RESID 21 (E): H 9.066 9.066 8.985 0.081 RESID 22 (N): N 115.336 115.336 117.690 -2.354 RESID 22 (N): HA 4.748 4.748 4.829 -0.081 RESID 22 (N): C 174.806 174.806 173.668 1.138 RESID 22 (N): CA 53.129 53.129 52.821 0.308 RESID 22 (N): CB 39.020 39.020 38.791 0.229 RESID 22 (N): H 8.257 8.257 8.038 0.219 RESID 23 (G): N 107.564 107.564 109.074 -1.510 RESID 23 (G): C 172.948 172.948 173.215 -0.267 RESID 23 (G): CA 44.696 44.696 45.684 -0.989 RESID 23 (G): H 7.866 7.866 7.891 -0.025 RESID 24 (D): N 120.038 120.038 121.254 -1.216 RESID 24 (D): HA 4.628 4.628 4.476 0.152 RESID 24 (D): C 175.559 175.559 175.791 -0.232 RESID 24 (D): CA 54.453 54.453 54.812 -0.359 RESID 24 (D): CB 41.544 41.544 41.281 0.263 RESID 24 (D): H 8.370 8.370 8.624 -0.254 RESID 25 (D): N 120.666 120.666 117.016 3.650 RESID 25 (D): HA 4.921 4.921 4.764 0.157 RESID 25 (D): C 176.258 176.258 174.879 1.379 RESID 25 (D): CA 54.973 54.973 52.510 2.463 RESID 25 (D): CB 42.488 42.488 41.083 1.405 RESID 25 (D): H 8.698 8.698 7.646 1.052 RESID 26 (V): N 120.541 120.541 122.058 -1.517 RESID 26 (V): HA 4.346 4.346 4.297 0.049 RESID 26 (V): C 174.724 174.724 174.703 0.021 RESID 26 (V): CA 60.847 60.847 61.650 -0.803 RESID 26 (V): CB 34.500 34.500 33.172 1.328 RESID 26 (V): H 9.365 9.365 9.049 0.316 RESID 27 (F): N 130.752 130.752 129.727 1.025 RESID 27 (F): HA 3.530 3.530 4.745 -1.215 RESID 27 (F): C 172.517 172.517 174.230 -1.713 RESID 27 (F): CA 58.978 58.978 57.205 1.773 RESID 27 (F): CB 39.934 39.934 40.297 -0.363 RESID 27 (F): H 8.335 8.335 8.273 0.062 RESID 28 (V): N 124.530 124.530 127.812 -3.282 RESID 28 (V): HA 4.393 4.393 4.339 0.054 RESID 28 (V): C 170.556 170.556 174.036 -3.480 RESID 28 (V): CA 57.706 57.706 59.666 -1.960 RESID 28 (V): CB 34.597 34.597 34.817 -0.220 RESID 28 (V): H 7.411 7.411 8.301 -0.890 RESID 29 (H): N 127.448 127.448 127.760 -0.312 RESID 29 (H): HA 4.559 4.559 4.911 -0.352 RESID 29 (H): C 177.582 177.582 176.536 1.046 RESID 29 (H): CA 55.739 55.739 55.719 0.020 RESID 29 (H): CB 33.542 33.542 30.776 2.767 RESID 29 (H): H 8.561 8.561 8.188 0.373 RESID 30 (F): N 122.691 122.691 125.559 -2.868 RESID 30 (F): HA 3.862 3.862 4.447 -0.585 RESID 30 (F): CA 59.990 59.990 60.140 -0.150 RESID 30 (F): CB 36.480 36.480 38.823 -2.343 RESID 30 (F): H 7.970 7.970 8.208 -0.238 RESID 31 (S): N 118.356 118.356 113.182 5.174 RESID 31 (S): HA 3.858 3.858 3.965 -0.107 RESID 31 (S): C 175.382 175.382 175.086 0.296 RESID 31 (S): CA 59.761 59.761 57.845 1.916 RESID 31 (S): CB 62.630 62.630 62.815 -0.185 RESID 31 (S): H 7.623 7.623 7.955 -0.332 RESID 32 (A): N 124.536 124.536 123.387 1.149 RESID 32 (A): HA 4.405 4.405 4.283 0.122 RESID 32 (A): C 177.706 177.706 177.641 0.065 RESID 32 (A): CA 52.384 52.384 52.607 -0.223 RESID 32 (A): CB 21.173 21.173 19.503 1.670 RESID 32 (A): H 7.902 7.902 7.392 0.510 RESID 33 (I): N 121.051 121.051 119.326 1.725 RESID 33 (I): HA 3.841 3.841 4.261 -0.420 RESID 33 (I): C 175.517 175.517 176.550 -1.033 RESID 33 (I): CA 62.252 62.252 61.093 1.159 RESID 33 (I): CB 37.984 37.984 38.563 -0.579 RESID 33 (I): H 7.595 7.595 7.615 -0.020 RESID 34 (Q): N 126.803 126.803 126.129 0.674 RESID 34 (Q): HA 4.255 4.255 4.365 -0.110 RESID 34 (Q): C 176.167 176.167 175.597 0.570 RESID 34 (Q): CA 55.872 55.872 54.247 1.625 RESID 34 (Q): CB 29.510 29.510 25.675 3.835 RESID 34 (Q): H 8.714 8.714 8.486 0.228 RESID 35 (G): N 110.928 110.928 109.104 1.824 RESID 35 (G): C 172.763 172.763 173.731 -0.968 RESID 35 (G): CA 44.838 44.838 44.463 0.375 RESID 35 (G): H 8.411 8.411 7.845 0.566 RESID 36 (D): N 119.994 119.994 124.896 -4.902 RESID 36 (D): HA 4.799 4.799 4.541 0.258 RESID 36 (D): C 176.584 176.584 177.318 -0.734 RESID 36 (D): CA 53.957 53.957 54.926 -0.969 RESID 36 (D): CB 42.297 42.297 39.916 2.381 RESID 36 (D): H 8.319 8.319 8.395 -0.076 RESID 37 (G): N 108.688 108.688 112.490 -3.802 RESID 37 (G): C 176.528 176.528 174.128 2.400 RESID 37 (G): CA 44.676 44.676 46.221 -1.545 RESID 37 (G): H 8.390 8.390 8.321 0.069 RESID 38 (F): N 122.793 122.793 121.938 0.855 RESID 38 (F): HA 4.767 4.767 4.811 -0.044 RESID 38 (F): C 175.402 175.402 173.813 1.589 RESID 38 (F): CA 59.992 59.992 57.979 2.013 RESID 38 (F): CB 39.043 39.043 40.391 -1.348 RESID 38 (F): H 8.423 8.423 8.076 0.347 RESID 39 (K): N 123.349 123.349 127.976 -4.627 RESID 39 (K): HA 4.333 4.333 4.571 -0.238 RESID 39 (K): C 169.990 169.990 175.464 -5.474 RESID 39 (K): CA 55.478 55.478 55.563 -0.085 RESID 39 (K): CB 32.335 32.335 33.205 -0.870 RESID 39 (K): H 8.592 8.592 8.254 0.338 RESID 40 (S): N 113.941 113.941 121.370 -7.429 RESID 40 (S): HA 3.673 3.673 4.568 -0.895 RESID 40 (S): CA 57.015 57.015 57.739 -0.724 RESID 40 (S): CB 64.589 64.589 63.801 0.788 RESID 40 (S): H 7.444 7.444 8.702 -1.258 RESID 41 (L): N 117.107 117.107 127.380 -10.273 RESID 41 (L): HA 4.394 4.394 4.072 0.322 RESID 41 (L): C 173.917 173.917 176.504 -2.587 RESID 41 (L): CA 52.414 52.414 53.827 -1.413 RESID 41 (L): CB 46.815 46.815 40.830 5.985 RESID 41 (L): H 5.598 5.598 7.986 -2.388 RESID 42 (D): N 118.896 118.896 124.494 -5.598 RESID 42 (D): HA 4.894 4.894 4.442 0.452 RESID 42 (D): C 175.559 175.559 175.907 -0.348 RESID 42 (D): CA 52.777 52.777 54.276 -1.499 RESID 42 (D): CB 42.970 42.970 42.687 0.284 RESID 42 (D): H 8.156 8.156 8.106 0.050 RESID 43 (E): N 121.023 121.023 125.135 -4.112 RESID 43 (E): HA 3.518 3.518 3.915 -0.397 RESID 43 (E): C 177.211 177.211 177.123 0.088 RESID 43 (E): CA 58.444 58.444 58.425 0.019 RESID 43 (E): CB 29.531 29.531 28.884 0.647 RESID 43 (E): H 8.689 8.689 8.721 -0.032 RESID 44 (G): N 113.916 113.916 113.281 0.635 RESID 44 (G): C 173.870 173.870 174.081 -0.211 RESID 44 (G): CA 45.194 45.194 44.736 0.458 RESID 44 (G): H 8.971 8.971 8.798 0.173 RESID 45 (Q): N 120.533 120.533 120.244 0.289 RESID 45 (Q): HA 4.177 4.177 4.357 -0.180 RESID 45 (Q): C 175.454 175.454 174.645 0.809 RESID 45 (Q): CA 56.105 56.105 54.793 1.312 RESID 45 (Q): CB 30.398 30.398 30.368 0.030 RESID 45 (Q): H 7.634 7.634 7.740 -0.106 RESID 46 (A): N 130.118 130.118 126.798 3.320 RESID 46 (A): HA 4.933 4.933 5.357 -0.424 RESID 46 (A): C 178.148 178.148 176.229 1.919 RESID 46 (A): CA 52.206 52.206 50.501 1.705 RESID 46 (A): CB 18.983 18.983 20.218 -1.235 RESID 46 (A): H 8.894 8.894 8.582 0.312 RESID 47 (V): N 114.581 114.581 115.452 -0.871 RESID 47 (V): HA 5.408 5.408 4.758 0.650 RESID 47 (V): C 175.654 175.654 174.829 0.825 RESID 47 (V): CA 58.872 58.872 59.489 -0.616 RESID 47 (V): CB 37.129 37.129 35.834 1.295 RESID 47 (V): H 8.591 8.591 9.154 -0.563 RESID 48 (T): N 113.346 113.346 115.739 -2.393 RESID 48 (T): HA 5.398 5.398 5.091 0.307 RESID 48 (T): C 177.527 177.527 174.528 2.999 RESID 48 (T): CA 60.253 60.253 60.025 0.228 RESID 48 (T): CB 71.323 71.323 68.879 2.445 RESID 48 (T): H 8.943 8.943 8.250 0.693 RESID 49 (F): N 116.531 116.531 123.488 -6.957 RESID 49 (F): HA 5.003 5.003 5.580 -0.577 RESID 49 (F): C 171.900 171.900 173.455 -1.555 RESID 49 (F): CA 56.589 56.589 54.852 1.737 RESID 49 (F): CB 39.741 39.741 41.698 -1.957 RESID 49 (F): H 8.214 8.214 8.013 0.201 RESID 50 (D): N 118.134 118.134 119.284 -1.150 RESID 50 (D): HA 5.167 5.167 5.194 -0.027 RESID 50 (D): C 175.559 175.559 175.207 0.352 RESID 50 (D): CA 53.971 53.971 52.161 1.810 RESID 50 (D): CB 43.986 43.986 44.696 -0.710 RESID 50 (D): H 8.862 8.862 8.448 0.414 RESID 51 (V): N 120.815 120.815 121.051 -0.236 RESID 51 (V): HA 4.770 4.770 4.356 0.414 RESID 51 (V): C 175.378 175.378 174.763 0.615 RESID 51 (V): CA 62.046 62.046 61.670 0.376 RESID 51 (V): CB 33.854 33.854 33.170 0.684 RESID 51 (V): H 8.700 8.700 8.585 0.115 RESID 52 (E): N 127.575 127.575 129.191 -1.616 RESID 52 (E): HA 4.780 4.780 4.643 0.137 RESID 52 (E): C 175.436 175.436 175.463 -0.027 RESID 52 (E): CA 54.133 54.133 54.419 -0.286 RESID 52 (E): CB 32.295 32.295 31.952 0.343 RESID 52 (E): H 9.062 9.062 9.078 -0.016 RESID 53 (E): N 124.119 124.119 125.242 -1.123 RESID 53 (E): HA 4.260 4.260 4.129 0.131 RESID 53 (E): C 176.436 176.436 176.267 0.169 RESID 53 (E): CA 56.417 56.417 56.965 -0.548 RESID 53 (E): CB 29.392 29.392 30.836 -1.444 RESID 53 (E): H 8.808 8.808 8.838 -0.030 RESID 54 (G): N 113.794 113.794 111.255 2.539 RESID 54 (G): C 175.559 175.559 173.027 2.532 RESID 54 (G): CA 44.527 44.527 44.577 -0.050 RESID 54 (G): H 7.822 7.822 8.274 -0.452 RESID 55 (Q): N 121.059 121.059 118.908 2.151 RESID 55 (Q): HA 4.757 4.757 4.299 0.458 RESID 55 (Q): C 177.419 177.419 176.924 0.495 RESID 55 (Q): CA 58.624 58.624 57.581 1.043 RESID 55 (Q): CB 29.233 29.233 28.828 0.405 RESID 55 (Q): H 8.685 8.685 8.467 0.218 RESID 56 (R): N 116.444 116.444 118.337 -1.893 RESID 56 (R): HA 4.426 4.426 4.605 -0.179 RESID 56 (R): C 175.110 175.110 175.358 -0.248 RESID 56 (R): CA 54.836 54.836 56.033 -1.197 RESID 56 (R): CB 30.092 30.092 30.768 -0.676 RESID 56 (R): H 8.491 8.491 8.333 0.158 RESID 57 (G): N 107.667 107.667 107.856 -0.189 RESID 57 (G): CA 44.201 44.201 44.724 -0.523 RESID 57 (G): H 7.316 7.316 7.773 -0.457 RESID 58 (P): HA 4.810 4.810 5.004 -0.194 RESID 58 (P): C 176.345 176.345 175.544 0.801 RESID 58 (P): CA 63.118 63.118 62.149 0.969 RESID 58 (P): CB 32.517 32.517 31.931 0.586 RESID 59 (Q): N 121.136 121.136 123.516 -2.380 RESID 59 (Q): HA 5.160 5.160 5.231 -0.071 RESID 59 (Q): C 173.910 173.910 175.346 -1.436 RESID 59 (Q): CA 54.284 54.284 53.449 0.835 RESID 59 (Q): CB 32.688 32.688 30.530 2.158 RESID 59 (Q): H 9.086 9.086 8.875 0.211 RESID 60 (A): N 123.241 123.241 127.356 -4.115 RESID 60 (A): HA 4.878 4.878 5.112 -0.234 RESID 60 (A): C 176.210 176.210 175.921 0.289 RESID 60 (A): CA 51.216 51.216 51.467 -0.251 RESID 60 (A): CB 20.271 20.271 19.357 0.914 RESID 60 (A): H 8.796 8.796 8.954 -0.158 RESID 61 (A): N 123.741 123.741 127.586 -3.845 RESID 61 (A): HA 4.670 4.670 4.658 0.012 RESID 61 (A): C 175.840 175.840 176.028 -0.188 RESID 61 (A): CA 50.868 50.868 50.407 0.461 RESID 61 (A): CB 23.063 23.063 22.412 0.651 RESID 61 (A): H 9.165 9.165 8.542 0.623 RESID 62 (N): N 118.727 118.727 116.279 2.448 RESID 62 (N): HA 4.250 4.250 4.377 -0.127 RESID 62 (N): C 178.093 178.093 174.071 4.022 RESID 62 (N): CA 53.967 53.967 54.029 -0.062 RESID 62 (N): CB 37.229 37.229 36.594 0.635 RESID 62 (N): H 9.288 9.288 8.759 0.529 RESID 63 (V): N 116.869 116.869 122.095 -5.226 RESID 63 (V): HA 4.383 4.383 4.610 -0.227 RESID 63 (V): C 175.378 175.378 175.391 -0.013 RESID 63 (V): CA 63.116 63.116 62.054 1.062 RESID 63 (V): CB 31.509 31.509 31.952 -0.443 RESID 63 (V): H 8.129 8.129 7.987 0.142 RESID 64 (Q): N 127.534 127.534 127.154 0.380 RESID 64 (Q): HA 4.777 4.777 4.758 0.019 RESID 64 (Q): CA 54.133 54.133 53.744 0.389 RESID 64 (Q): CB 32.174 32.174 31.003 1.171 RESID 64 (Q): H 9.104 9.104 9.035 0.069 RESID 65 (K): N 122.593 122.593 119.738 2.855 RESID 65 (K): HA 4.295 4.295 4.350 -0.055 RESID 65 (K): C 175.520 175.520 175.556 -0.036 RESID 65 (K): CA 57.760 57.760 56.325 1.435 RESID 65 (K): CB 32.714 32.714 33.394 -0.680 RESID 65 (K): H 8.637 8.637 8.553 0.084 N HA C CA CB H RESID 3 (Q): -2.869 0.490 0.114 -0.861 2.142 -0.269 RESID 4 (G): -3.856 ----- -0.615 1.663 ----- -0.434 RESID 5 (T): -3.790 0.276 -0.837 -1.941 1.763 0.351 RESID 6 (V): -2.506 -0.299 -0.847 1.582 0.960 -0.103 RESID 7 (K): 7.335 0.327 -0.135 0.470 2.062 0.322 RESID 8 (W): -6.958 -0.414 -1.096 -1.008 -2.026 -0.403 RESID 9 (F): -4.164 -0.565 -1.531 3.337 2.045 -0.294 RESID 10 (N): -0.437 0.396 -0.070 -0.779 1.631 -0.004 RESID 11 (A): 3.559 0.961 -2.595 -0.730 0.001 1.759 RESID 12 (E): -0.755 0.022 -2.629 -0.068 -0.065 -0.278 RESID 13 (K): -2.803 0.128 -0.081 1.229 1.891 0.096 RESID 14 (G): -1.732 ----- -0.612 1.960 ----- 0.330 RESID 15 (F): -2.766 -0.472 -1.302 -1.580 2.337 -0.526 RESID 16 (G): -0.338 ----- 2.283 0.671 ----- -0.082 RESID 17 (F): -3.010 -0.673 -0.431 0.164 2.047 -0.657 RESID 18 (I): 1.107 -0.718 -0.131 0.494 -0.699 0.401 RESID 19 (E): 3.182 -0.094 -0.125 0.231 0.628 0.445 RESID 20 (R): -2.867 -0.784 -1.156 0.616 0.901 0.426 RESID 21 (E): -1.891 0.040 0.387 -0.075 0.163 0.081 RESID 22 (N): -2.354 -0.081 1.138 0.308 0.229 0.219 RESID 23 (G): -1.510 ----- -0.267 -0.989 ----- -0.025 RESID 24 (D): -1.216 0.152 -0.232 -0.359 0.263 -0.254 RESID 25 (D): 3.650 0.157 1.379 2.463 1.405 1.052 RESID 26 (V): -1.517 0.049 0.021 -0.803 1.328 0.316 RESID 27 (F): 1.025 -1.215 -1.713 1.773 -0.363 0.062 RESID 28 (V): -3.282 0.054 -3.480 -1.960 -0.220 -0.890 RESID 29 (H): -0.312 -0.352 1.046 0.020 2.767 0.373 RESID 30 (F): -2.868 -0.585 ----- -0.150 -2.343 -0.238 RESID 31 (S): 5.174 -0.107 0.296 1.916 -0.185 -0.332 RESID 32 (A): 1.149 0.122 0.065 -0.223 1.670 0.510 RESID 33 (I): 1.725 -0.420 -1.033 1.159 -0.579 -0.020 RESID 34 (Q): 0.674 -0.110 0.570 1.625 3.835 0.228 RESID 35 (G): 1.824 ----- -0.968 0.375 ----- 0.566 RESID 36 (D): -4.902 0.258 -0.734 -0.969 2.381 -0.076 RESID 37 (G): -3.802 ----- 2.400 -1.545 ----- 0.069 RESID 38 (F): 0.855 -0.044 1.589 2.013 -1.348 0.347 RESID 39 (K): -4.627 -0.238 -5.474 -0.085 -0.870 0.338 RESID 40 (S): -7.429 -0.895 ----- -0.724 0.788 -1.258 RESID 41 (L): -10.273 0.322 -2.587 -1.413 5.985 -2.388 RESID 42 (D): -5.598 0.452 -0.348 -1.499 0.284 0.050 RESID 43 (E): -4.112 -0.397 0.088 0.019 0.647 -0.032 RESID 44 (G): 0.635 ----- -0.211 0.458 ----- 0.173 RESID 45 (Q): 0.289 -0.180 0.809 1.312 0.030 -0.106 RESID 46 (A): 3.320 -0.424 1.919 1.705 -1.235 0.312 RESID 47 (V): -0.871 0.650 0.825 -0.616 1.295 -0.563 RESID 48 (T): -2.393 0.307 2.999 0.228 2.445 0.693 RESID 49 (F): -6.957 -0.577 -1.555 1.737 -1.957 0.201 RESID 50 (D): -1.150 -0.027 0.352 1.810 -0.710 0.414 RESID 51 (V): -0.236 0.414 0.615 0.376 0.684 0.115 RESID 52 (E): -1.616 0.137 -0.027 -0.286 0.343 -0.016 RESID 53 (E): -1.123 0.131 0.169 -0.548 -1.444 -0.030 RESID 54 (G): 2.539 ----- 2.532 -0.050 ----- -0.452 RESID 55 (Q): 2.151 0.458 0.495 1.043 0.405 0.218 RESID 56 (R): -1.893 -0.179 -0.248 -1.197 -0.676 0.158 RESID 57 (G): -0.189 ----- ----- -0.523 ----- -0.457 RESID 58 (P): ----- -0.194 0.801 0.969 0.586 ----- RESID 59 (Q): -2.380 -0.071 -1.436 0.835 2.158 0.211 RESID 60 (A): -4.115 -0.234 0.289 -0.251 0.914 -0.158 RESID 61 (A): -3.845 0.012 -0.188 0.461 0.651 0.623 RESID 62 (N): 2.448 -0.127 4.022 -0.062 0.635 0.529 RESID 63 (V): -5.226 -0.227 -0.013 1.062 -0.443 0.142 RESID 64 (Q): 0.380 0.019 ----- 0.389 1.171 0.069 RESID 65 (K): 2.855 -0.055 -0.036 1.435 -0.680 0.084 DATA CS_STAT_INFO N RMS: 3.460 ppm Count: 62 Average Difference: 1.301 +/- 3.233 ppm DATA CS_STAT_INFO HA RMS: 0.456 ppm Count: 73 Average Difference: 0.028 +/- 0.458 ppm DATA CS_STAT_INFO C RMS: 1.524 ppm Count: 60 Average Difference: 0.143 +/- 1.530 ppm DATA CS_STAT_INFO CA RMS: 1.178 ppm Count: 63 Average Difference: -0.264 +/- 1.157 ppm DATA CS_STAT_INFO CB RMS: 1.761 ppm Count: 55 Average Difference: -0.555 +/- 1.686 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 62 Average Difference: -0.031 +/- 0.547 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.926 4.926 4.155 0.771 RESID 2 (E): C 173.979 173.979 175.432 -1.453 RESID 2 (E): CB 26.849 26.849 29.675 -2.826 RESID 3 (Q): N 116.901 116.901 121.065 -4.164 RESID 3 (Q): HA 5.150 5.150 4.819 0.331 RESID 3 (Q): C 175.962 175.962 176.142 -0.180 RESID 3 (Q): CA 54.124 54.124 54.521 -0.397 RESID 3 (Q): CB 31.938 31.938 29.746 2.192 RESID 3 (Q): H 8.202 8.202 8.299 -0.097 RESID 4 (G): N 108.174 108.174 111.568 -3.394 RESID 4 (G): C 172.109 172.109 172.802 -0.693 RESID 4 (G): CA 45.614 45.614 44.518 1.096 RESID 4 (G): H 8.629 8.629 9.081 -0.452 RESID 5 (T): N 114.528 114.528 115.165 -0.637 RESID 5 (T): HA 5.210 5.210 5.215 -0.005 RESID 5 (T): C 173.994 173.994 175.155 -1.161 RESID 5 (T): CA 60.077 60.077 60.148 -0.071 RESID 5 (T): CB 71.635 71.635 69.850 1.785 RESID 5 (T): H 8.417 8.417 8.123 0.294 RESID 6 (V): N 125.816 125.816 125.888 -0.072 RESID 6 (V): HA 3.521 3.521 3.851 -0.330 RESID 6 (V): C 175.620 175.620 176.150 -0.530 RESID 6 (V): CA 65.068 65.068 64.097 0.971 RESID 6 (V): CB 31.632 31.632 31.196 0.436 RESID 6 (V): H 8.908 8.908 8.680 0.228 RESID 7 (K): N 135.919 135.919 128.469 7.450 RESID 7 (K): HA 4.214 4.214 4.174 0.040 RESID 7 (K): C 175.913 175.913 176.486 -0.573 RESID 7 (K): CA 58.754 58.754 57.821 0.933 RESID 7 (K): CB 35.092 35.092 33.752 1.340 RESID 7 (K): H 9.260 9.260 8.232 1.028 RESID 8 (W): N 110.597 110.597 119.163 -8.566 RESID 8 (W): HA 4.567 4.567 4.801 -0.234 RESID 8 (W): C 173.327 173.327 174.561 -1.234 RESID 8 (W): CA 55.871 55.871 56.572 -0.701 RESID 8 (W): CB 30.675 30.675 32.580 -1.905 RESID 8 (W): H 7.372 7.372 8.434 -1.062 RESID 9 (F): N 120.373 120.373 122.913 -2.540 RESID 9 (F): HA 4.180 4.180 4.790 -0.610 RESID 9 (F): C 172.561 172.561 174.133 -1.572 RESID 9 (F): CA 59.110 59.110 57.224 1.886 RESID 9 (F): CB 42.287 42.287 40.922 1.365 RESID 9 (F): H 9.265 9.265 8.998 0.267 RESID 10 (N): N 127.710 127.710 127.097 0.613 RESID 10 (N): HA 4.933 4.933 4.784 0.149 RESID 10 (N): C 174.373 174.373 174.892 -0.519 RESID 10 (N): CA 51.898 51.898 52.147 -0.249 RESID 10 (N): CB 38.909 38.909 37.284 1.625 RESID 10 (N): H 8.223 8.223 8.407 -0.184 RESID 11 (A): N 129.186 129.186 126.170 3.016 RESID 11 (A): HA 4.303 4.303 3.559 0.744 RESID 11 (A): C 176.087 176.087 178.548 -2.461 RESID 11 (A): CA 53.809 53.809 54.862 -1.053 RESID 11 (A): CB 18.701 18.701 18.924 -0.223 RESID 11 (A): H 9.119 9.119 7.614 1.505 RESID 12 (E): N 116.366 116.366 116.867 -0.501 RESID 12 (E): HA 4.023 4.023 4.034 -0.011 RESID 12 (E): C 175.119 175.119 177.674 -2.555 RESID 12 (E): CA 58.448 58.448 58.329 0.119 RESID 12 (E): CB 29.156 29.156 29.208 -0.052 RESID 12 (E): H 8.082 8.082 8.441 -0.359 RESID 13 (K): N 113.821 113.821 117.201 -3.380 RESID 13 (K): HA 4.312 4.312 4.275 0.037 RESID 13 (K): C 177.130 177.130 177.222 -0.092 RESID 13 (K): CA 56.812 56.812 55.830 0.982 RESID 13 (K): CB 34.614 34.614 33.249 1.365 RESID 13 (K): H 7.273 7.273 7.386 -0.113 RESID 14 (G): N 105.929 105.929 107.093 -1.164 RESID 14 (G): C 172.485 172.485 172.575 -0.090 RESID 14 (G): CA 46.754 46.754 44.910 1.844 RESID 14 (G): H 8.370 8.370 8.017 0.353 RESID 15 (F): N 112.060 112.060 117.885 -5.825 RESID 15 (F): HA 4.814 4.814 4.968 -0.154 RESID 15 (F): C 171.414 171.414 173.646 -2.232 RESID 15 (F): CA 53.720 53.720 55.666 -1.946 RESID 15 (F): CB 42.723 42.723 42.167 0.556 RESID 15 (F): H 6.572 6.572 7.214 -0.642 RESID 16 (G): N 105.419 105.419 107.370 -1.951 RESID 16 (G): C 173.812 173.812 171.795 2.017 RESID 16 (G): CA 44.912 44.912 43.348 1.564 RESID 16 (G): H 7.851 7.851 8.150 -0.299 RESID 17 (F): N 115.154 115.154 118.372 -3.218 RESID 17 (F): HA 5.008 5.008 5.767 -0.759 RESID 17 (F): C 174.568 174.568 175.141 -0.573 RESID 17 (F): CA 56.724 56.724 56.272 0.452 RESID 17 (F): CB 45.189 45.189 42.284 2.905 RESID 17 (F): H 7.800 7.800 9.120 -1.320 RESID 18 (I): N 122.756 122.756 123.259 -0.503 RESID 18 (I): HA 4.061 4.061 4.618 -0.557 RESID 18 (I): C 174.459 174.459 175.231 -0.772 RESID 18 (I): CA 60.156 60.156 60.188 -0.032 RESID 18 (I): CB 41.379 41.379 41.198 0.181 RESID 18 (I): H 9.337 9.337 9.016 0.321 RESID 19 (E): N 126.777 126.777 125.265 1.512 RESID 19 (E): HA 4.915 4.915 4.915 0.000 RESID 19 (E): C 175.169 175.169 175.267 -0.098 RESID 19 (E): CA 54.980 54.980 55.250 -0.270 RESID 19 (E): CB 32.204 32.204 29.544 2.660 RESID 19 (E): H 9.294 9.294 8.667 0.627 RESID 20 (R): N 123.573 123.573 126.770 -3.197 RESID 20 (R): HA 4.020 4.020 4.710 -0.690 RESID 20 (R): C 176.345 176.345 177.507 -1.162 RESID 20 (R): CA 55.406 55.406 55.133 0.273 RESID 20 (R): CB 33.630 33.630 33.221 0.409 RESID 20 (R): H 9.290 9.290 8.750 0.540 RESID 21 (E): N 121.542 121.542 125.514 -3.972 RESID 21 (E): HA 4.100 4.100 4.089 0.011 RESID 21 (E): C 177.265 177.265 176.765 0.500 RESID 21 (E): CA 58.795 58.795 58.784 0.011 RESID 21 (E): CB 29.908 29.908 29.400 0.508 RESID 21 (E): H 9.066 9.066 9.029 0.037 RESID 22 (N): N 115.336 115.336 118.388 -3.052 RESID 22 (N): HA 4.748 4.748 4.788 -0.040 RESID 22 (N): C 174.806 174.806 174.067 0.739 RESID 22 (N): CA 53.129 53.129 52.911 0.218 RESID 22 (N): CB 39.020 39.020 38.792 0.228 RESID 22 (N): H 8.257 8.257 8.191 0.066 RESID 23 (G): N 107.564 107.564 108.050 -0.486 RESID 23 (G): C 172.948 172.948 173.341 -0.393 RESID 23 (G): CA 44.696 44.696 45.612 -0.916 RESID 23 (G): H 7.866 7.866 7.868 -0.002 RESID 24 (D): N 120.038 120.038 121.759 -1.721 RESID 24 (D): HA 4.628 4.628 4.437 0.191 RESID 24 (D): C 175.559 175.559 175.746 -0.187 RESID 24 (D): CA 54.453 54.453 55.350 -0.897 RESID 24 (D): CB 41.544 41.544 40.978 0.566 RESID 24 (D): H 8.370 8.370 8.667 -0.297 RESID 25 (D): N 120.666 120.666 118.368 2.298 RESID 25 (D): HA 4.921 4.921 4.796 0.125 RESID 25 (D): C 176.258 176.258 174.987 1.271 RESID 25 (D): CA 54.973 54.973 53.705 1.268 RESID 25 (D): CB 42.488 42.488 41.493 0.995 RESID 25 (D): H 8.698 8.698 7.726 0.972 RESID 26 (V): N 120.541 120.541 123.482 -2.941 RESID 26 (V): HA 4.346 4.346 4.491 -0.145 RESID 26 (V): C 174.724 174.724 174.847 -0.123 RESID 26 (V): CA 60.847 60.847 61.504 -0.657 RESID 26 (V): CB 34.500 34.500 33.459 1.041 RESID 26 (V): H 9.365 9.365 8.906 0.459 RESID 27 (F): N 130.752 130.752 130.386 0.366 RESID 27 (F): HA 3.530 3.530 5.018 -1.488 RESID 27 (F): C 172.517 172.517 174.062 -1.545 RESID 27 (F): CA 58.978 58.978 56.889 2.089 RESID 27 (F): CB 39.934 39.934 39.987 -0.054 RESID 27 (F): H 8.335 8.335 9.357 -1.022 RESID 28 (V): N 124.530 124.530 126.981 -2.451 RESID 28 (V): HA 4.393 4.393 4.477 -0.084 RESID 28 (V): C 170.556 170.556 174.332 -3.776 RESID 28 (V): CA 57.706 57.706 59.703 -1.997 RESID 28 (V): CB 34.597 34.597 34.522 0.075 RESID 28 (V): H 7.411 7.411 8.474 -1.063 RESID 29 (H): N 127.448 127.448 126.560 0.888 RESID 29 (H): HA 4.559 4.559 4.924 -0.365 RESID 29 (H): C 177.582 177.582 176.611 0.971 RESID 29 (H): CA 55.739 55.739 55.189 0.550 RESID 29 (H): CB 33.542 33.542 32.355 1.187 RESID 29 (H): H 8.561 8.561 7.916 0.645 RESID 30 (F): N 122.691 122.691 123.384 -0.693 RESID 30 (F): HA 3.862 3.862 4.188 -0.326 RESID 30 (F): CA 59.990 59.990 60.248 -0.258 RESID 30 (F): CB 36.480 36.480 38.378 -1.898 RESID 30 (F): H 7.970 7.970 8.004 -0.034 RESID 31 (S): N 118.356 118.356 113.362 4.994 RESID 31 (S): HA 3.858 3.858 4.231 -0.373 RESID 31 (S): C 175.382 175.382 175.090 0.292 RESID 31 (S): CA 59.761 59.761 58.839 0.922 RESID 31 (S): CB 62.630 62.630 62.928 -0.298 RESID 31 (S): H 7.623 7.623 7.582 0.041 RESID 32 (A): N 124.536 124.536 123.446 1.090 RESID 32 (A): HA 4.405 4.405 4.366 0.039 RESID 32 (A): C 177.706 177.706 177.233 0.473 RESID 32 (A): CA 52.384 52.384 52.504 -0.120 RESID 32 (A): CB 21.173 21.173 20.230 0.943 RESID 32 (A): H 7.902 7.902 7.455 0.447 RESID 33 (I): N 121.051 121.051 119.771 1.280 RESID 33 (I): HA 3.841 3.841 4.081 -0.240 RESID 33 (I): C 175.517 175.517 174.850 0.667 RESID 33 (I): CA 62.252 62.252 60.906 1.346 RESID 33 (I): CB 37.984 37.984 38.356 -0.372 RESID 33 (I): H 7.595 7.595 7.396 0.199 RESID 34 (Q): N 126.803 126.803 126.260 0.543 RESID 34 (Q): HA 4.255 4.255 4.561 -0.306 RESID 34 (Q): C 176.167 176.167 176.662 -0.495 RESID 34 (Q): CA 55.872 55.872 54.843 1.029 RESID 34 (Q): CB 29.510 29.510 27.988 1.522 RESID 34 (Q): H 8.714 8.714 8.405 0.309 RESID 35 (G): N 110.928 110.928 114.129 -3.201 RESID 35 (G): C 172.763 172.763 172.858 -0.095 RESID 35 (G): CA 44.838 44.838 44.506 0.332 RESID 35 (G): H 8.411 8.411 8.885 -0.474 RESID 36 (D): N 119.994 119.994 122.706 -2.712 RESID 36 (D): HA 4.799 4.799 4.557 0.242 RESID 36 (D): C 176.584 176.584 177.237 -0.653 RESID 36 (D): CA 53.957 53.957 54.472 -0.515 RESID 36 (D): CB 42.297 42.297 41.173 1.124 RESID 36 (D): H 8.319 8.319 7.901 0.418 RESID 37 (G): N 108.688 108.688 115.694 -7.006 RESID 37 (G): C 176.528 176.528 173.679 2.849 RESID 37 (G): CA 44.676 44.676 45.598 -0.922 RESID 37 (G): H 8.390 8.390 8.337 0.053 RESID 38 (F): N 122.793 122.793 123.416 -0.623 RESID 38 (F): HA 4.767 4.767 4.698 0.069 RESID 38 (F): C 175.402 175.402 175.174 0.228 RESID 38 (F): CA 59.992 59.992 56.882 3.110 RESID 38 (F): CB 39.043 39.043 40.028 -0.985 RESID 38 (F): H 8.423 8.423 7.923 0.500 RESID 39 (K): N 123.349 123.349 123.759 -0.410 RESID 39 (K): HA 4.333 4.333 4.205 0.128 RESID 39 (K): C 169.990 169.990 176.280 -6.290 RESID 39 (K): CA 55.478 55.478 57.520 -2.042 RESID 39 (K): CB 32.335 32.335 33.016 -0.681 RESID 39 (K): H 8.592 8.592 8.789 -0.197 RESID 40 (S): N 113.941 113.941 113.879 0.062 RESID 40 (S): HA 3.673 3.673 4.374 -0.701 RESID 40 (S): CA 57.015 57.015 57.415 -0.400 RESID 40 (S): CB 64.589 64.589 63.675 0.914 RESID 40 (S): H 7.444 7.444 7.825 -0.381 RESID 41 (L): N 117.107 117.107 126.043 -8.936 RESID 41 (L): HA 4.394 4.394 4.043 0.351 RESID 41 (L): C 173.917 173.917 176.748 -2.831 RESID 41 (L): CA 52.414 52.414 54.575 -2.161 RESID 41 (L): CB 46.815 46.815 42.220 4.595 RESID 41 (L): H 5.598 5.598 7.130 -1.532 RESID 42 (D): N 118.896 118.896 121.187 -2.291 RESID 42 (D): HA 4.894 4.894 4.546 0.348 RESID 42 (D): C 175.559 175.559 175.949 -0.390 RESID 42 (D): CA 52.777 52.777 53.383 -0.606 RESID 42 (D): CB 42.970 42.970 42.145 0.825 RESID 42 (D): H 8.156 8.156 8.075 0.081 RESID 43 (E): N 121.023 121.023 124.618 -3.595 RESID 43 (E): HA 3.518 3.518 4.154 -0.636 RESID 43 (E): C 177.211 177.211 177.065 0.146 RESID 43 (E): CA 58.444 58.444 56.707 1.737 RESID 43 (E): CB 29.531 29.531 28.451 1.080 RESID 43 (E): H 8.689 8.689 8.528 0.161 RESID 44 (G): N 113.916 113.916 113.719 0.197 RESID 44 (G): C 173.870 173.870 174.094 -0.224 RESID 44 (G): CA 45.194 45.194 44.671 0.523 RESID 44 (G): H 8.971 8.971 9.064 -0.093 RESID 45 (Q): N 120.533 120.533 121.089 -0.556 RESID 45 (Q): HA 4.177 4.177 4.263 -0.086 RESID 45 (Q): C 175.454 175.454 174.848 0.606 RESID 45 (Q): CA 56.105 56.105 55.199 0.906 RESID 45 (Q): CB 30.398 30.398 29.716 0.682 RESID 45 (Q): H 7.634 7.634 7.666 -0.032 RESID 46 (A): N 130.118 130.118 130.124 -0.006 RESID 46 (A): HA 4.933 4.933 5.110 -0.177 RESID 46 (A): C 178.148 178.148 176.128 2.020 RESID 46 (A): CA 52.206 52.206 50.988 1.218 RESID 46 (A): CB 18.983 18.983 19.692 -0.709 RESID 46 (A): H 8.894 8.894 8.529 0.365 RESID 47 (V): N 114.581 114.581 119.146 -4.565 RESID 47 (V): HA 5.408 5.408 4.663 0.745 RESID 47 (V): C 175.654 175.654 174.650 1.004 RESID 47 (V): CA 58.872 58.872 59.459 -0.587 RESID 47 (V): CB 37.129 37.129 35.431 1.698 RESID 47 (V): H 8.591 8.591 9.138 -0.547 RESID 48 (T): N 113.346 113.346 115.419 -2.073 RESID 48 (T): HA 5.398 5.398 5.035 0.363 RESID 48 (T): C 177.527 177.527 174.306 3.221 RESID 48 (T): CA 60.253 60.253 60.117 0.136 RESID 48 (T): CB 71.323 71.323 68.964 2.359 RESID 48 (T): H 8.943 8.943 8.622 0.321 RESID 49 (F): N 116.531 116.531 122.763 -6.232 RESID 49 (F): HA 5.003 5.003 5.918 -0.915 RESID 49 (F): C 171.900 171.900 174.407 -2.507 RESID 49 (F): CA 56.589 56.589 54.770 1.819 RESID 49 (F): CB 39.741 39.741 42.462 -2.721 RESID 49 (F): H 8.214 8.214 7.829 0.385 RESID 50 (D): N 118.134 118.134 121.819 -3.685 RESID 50 (D): HA 5.167 5.167 5.068 0.099 RESID 50 (D): C 175.559 175.559 175.623 -0.064 RESID 50 (D): CA 53.971 53.971 53.522 0.449 RESID 50 (D): CB 43.986 43.986 42.587 1.399 RESID 50 (D): H 8.862 8.862 8.892 -0.030 RESID 51 (V): N 120.815 120.815 125.036 -4.221 RESID 51 (V): HA 4.770 4.770 4.198 0.572 RESID 51 (V): C 175.378 175.378 175.467 -0.089 RESID 51 (V): CA 62.046 62.046 63.278 -1.232 RESID 51 (V): CB 33.854 33.854 32.325 1.530 RESID 51 (V): H 8.700 8.700 8.799 -0.099 RESID 52 (E): N 127.575 127.575 129.971 -2.396 RESID 52 (E): HA 4.780 4.780 4.626 0.154 RESID 52 (E): C 175.436 175.436 175.093 0.343 RESID 52 (E): CA 54.133 54.133 54.208 -0.075 RESID 52 (E): CB 32.295 32.295 32.108 0.187 RESID 52 (E): H 9.062 9.062 9.112 -0.050 RESID 53 (E): N 124.119 124.119 124.976 -0.857 RESID 53 (E): HA 4.260 4.260 4.849 -0.589 RESID 53 (E): C 176.436 176.436 176.170 0.266 RESID 53 (E): CA 56.417 56.417 55.281 1.136 RESID 53 (E): CB 29.392 29.392 30.915 -1.523 RESID 53 (E): H 8.808 8.808 8.766 0.042 RESID 54 (G): N 113.794 113.794 110.661 3.133 RESID 54 (G): C 175.559 175.559 174.172 1.387 RESID 54 (G): CA 44.527 44.527 45.434 -0.908 RESID 54 (G): H 7.822 7.822 8.173 -0.351 RESID 55 (Q): N 121.059 121.059 118.986 2.073 RESID 55 (Q): HA 4.757 4.757 4.101 0.656 RESID 55 (Q): C 177.419 177.419 176.954 0.465 RESID 55 (Q): CA 58.624 58.624 58.147 0.477 RESID 55 (Q): CB 29.233 29.233 28.835 0.398 RESID 55 (Q): H 8.685 8.685 8.588 0.097 RESID 56 (R): N 116.444 116.444 118.361 -1.917 RESID 56 (R): HA 4.426 4.426 4.250 0.176 RESID 56 (R): C 175.110 175.110 176.662 -1.552 RESID 56 (R): CA 54.836 54.836 55.409 -0.573 RESID 56 (R): CB 30.092 30.092 29.505 0.587 RESID 56 (R): H 8.491 8.491 8.350 0.141 RESID 57 (G): N 107.667 107.667 107.804 -0.137 RESID 57 (G): CA 44.201 44.201 44.558 -0.357 RESID 57 (G): H 7.316 7.316 7.789 -0.473 RESID 58 (P): HA 4.810 4.810 4.752 0.058 RESID 58 (P): C 176.345 176.345 175.173 1.172 RESID 58 (P): CA 63.118 63.118 62.809 0.309 RESID 58 (P): CB 32.517 32.517 31.371 1.146 RESID 59 (Q): N 121.136 121.136 125.413 -4.277 RESID 59 (Q): HA 5.160 5.160 5.426 -0.266 RESID 59 (Q): C 173.910 173.910 175.117 -1.207 RESID 59 (Q): CA 54.284 54.284 53.970 0.314 RESID 59 (Q): CB 32.688 32.688 31.781 0.907 RESID 59 (Q): H 9.086 9.086 8.837 0.249 RESID 60 (A): N 123.241 123.241 128.699 -5.458 RESID 60 (A): HA 4.878 4.878 4.452 0.426 RESID 60 (A): C 176.210 176.210 175.461 0.749 RESID 60 (A): CA 51.216 51.216 51.837 -0.621 RESID 60 (A): CB 20.271 20.271 19.261 1.010 RESID 60 (A): H 8.796 8.796 8.489 0.307 RESID 61 (A): N 123.741 123.741 126.940 -3.199 RESID 61 (A): HA 4.670 4.670 4.723 -0.053 RESID 61 (A): C 175.840 175.840 175.934 -0.094 RESID 61 (A): CA 50.868 50.868 49.996 0.872 RESID 61 (A): CB 23.063 23.063 22.301 0.762 RESID 61 (A): H 9.165 9.165 8.776 0.389 RESID 62 (N): N 118.727 118.727 115.402 3.325 RESID 62 (N): HA 4.250 4.250 4.413 -0.163 RESID 62 (N): C 178.093 178.093 174.003 4.090 RESID 62 (N): CA 53.967 53.967 53.992 -0.025 RESID 62 (N): CB 37.229 37.229 36.176 1.052 RESID 62 (N): H 9.288 9.288 8.678 0.610 RESID 63 (V): N 116.869 116.869 119.934 -3.065 RESID 63 (V): HA 4.383 4.383 4.202 0.181 RESID 63 (V): C 175.378 175.378 174.712 0.666 RESID 63 (V): CA 63.116 63.116 61.852 1.264 RESID 63 (V): CB 31.509 31.509 30.502 1.007 RESID 63 (V): H 8.129 8.129 7.780 0.349 RESID 64 (Q): N 127.534 127.534 128.457 -0.923 RESID 64 (Q): HA 4.777 4.777 4.692 0.085 RESID 64 (Q): CA 54.133 54.133 53.421 0.712 RESID 64 (Q): CB 32.174 32.174 32.318 -0.144 RESID 64 (Q): H 9.104 9.104 8.870 0.234 RESID 65 (K): N 122.593 122.593 119.635 2.958 RESID 65 (K): HA 4.295 4.295 4.341 -0.046 RESID 65 (K): C 175.520 175.520 176.117 -0.597 RESID 65 (K): CA 57.760 57.760 56.353 1.407 RESID 65 (K): CB 32.714 32.714 33.316 -0.602 RESID 65 (K): H 8.637 8.637 8.540 0.097 N HA C CA CB H RESID 3 (Q): -4.164 0.331 -0.180 -0.397 2.192 -0.097 RESID 4 (G): -3.394 ----- -0.693 1.096 ----- -0.452 RESID 5 (T): -0.637 -0.005 -1.161 -0.071 1.785 0.294 RESID 6 (V): -0.072 -0.330 -0.530 0.971 0.436 0.228 RESID 7 (K): 7.450 0.040 -0.573 0.933 1.340 1.028 RESID 8 (W): -8.566 -0.234 -1.234 -0.701 -1.905 -1.062 RESID 9 (F): -2.540 -0.610 -1.572 1.886 1.365 0.267 RESID 10 (N): 0.613 0.149 -0.519 -0.249 1.625 -0.184 RESID 11 (A): 3.016 0.744 -2.461 -1.053 -0.223 1.505 RESID 12 (E): -0.501 -0.011 -2.555 0.119 -0.052 -0.359 RESID 13 (K): -3.380 0.037 -0.092 0.982 1.365 -0.113 RESID 14 (G): -1.164 ----- -0.090 1.844 ----- 0.353 RESID 15 (F): -5.825 -0.154 -2.232 -1.946 0.556 -0.642 RESID 16 (G): -1.951 ----- 2.017 1.564 ----- -0.299 RESID 17 (F): -3.218 -0.759 -0.573 0.452 2.905 -1.320 RESID 18 (I): -0.503 -0.557 -0.772 -0.032 0.181 0.321 RESID 19 (E): 1.512 0.000 -0.098 -0.270 2.660 0.627 RESID 20 (R): -3.197 -0.690 -1.162 0.273 0.409 0.540 RESID 21 (E): -3.972 0.011 0.500 0.011 0.508 0.037 RESID 22 (N): -3.052 -0.040 0.739 0.218 0.228 0.066 RESID 23 (G): -0.486 ----- -0.393 -0.916 ----- -0.002 RESID 24 (D): -1.721 0.191 -0.187 -0.897 0.566 -0.297 RESID 25 (D): 2.298 0.125 1.271 1.268 0.995 0.972 RESID 26 (V): -2.941 -0.145 -0.123 -0.657 1.041 0.459 RESID 27 (F): 0.366 -1.488 -1.545 2.089 -0.054 -1.022 RESID 28 (V): -2.451 -0.084 -3.776 -1.997 0.075 -1.063 RESID 29 (H): 0.888 -0.365 0.971 0.550 1.187 0.645 RESID 30 (F): -0.693 -0.326 ----- -0.258 -1.898 -0.034 RESID 31 (S): 4.994 -0.373 0.292 0.922 -0.298 0.041 RESID 32 (A): 1.090 0.039 0.473 -0.120 0.943 0.447 RESID 33 (I): 1.280 -0.240 0.667 1.346 -0.372 0.199 RESID 34 (Q): 0.543 -0.306 -0.495 1.029 1.522 0.309 RESID 35 (G): -3.201 ----- -0.095 0.332 ----- -0.474 RESID 36 (D): -2.712 0.242 -0.653 -0.515 1.124 0.418 RESID 37 (G): -7.006 ----- 2.849 -0.922 ----- 0.053 RESID 38 (F): -0.623 0.069 0.228 3.110 -0.985 0.500 RESID 39 (K): -0.410 0.128 -6.290 -2.042 -0.681 -0.197 RESID 40 (S): 0.062 -0.701 ----- -0.400 0.914 -0.381 RESID 41 (L): -8.936 0.351 -2.831 -2.161 4.595 -1.532 RESID 42 (D): -2.291 0.348 -0.390 -0.606 0.825 0.081 RESID 43 (E): -3.595 -0.636 0.146 1.737 1.080 0.161 RESID 44 (G): 0.197 ----- -0.224 0.523 ----- -0.093 RESID 45 (Q): -0.556 -0.086 0.606 0.906 0.682 -0.032 RESID 46 (A): -0.006 -0.177 2.020 1.218 -0.709 0.365 RESID 47 (V): -4.565 0.745 1.004 -0.587 1.698 -0.547 RESID 48 (T): -2.073 0.363 3.221 0.136 2.359 0.321 RESID 49 (F): -6.232 -0.915 -2.507 1.819 -2.721 0.385 RESID 50 (D): -3.685 0.099 -0.064 0.449 1.399 -0.030 RESID 51 (V): -4.221 0.572 -0.089 -1.232 1.530 -0.099 RESID 52 (E): -2.396 0.154 0.343 -0.075 0.187 -0.050 RESID 53 (E): -0.857 -0.589 0.266 1.136 -1.523 0.042 RESID 54 (G): 3.133 ----- 1.387 -0.908 ----- -0.351 RESID 55 (Q): 2.073 0.656 0.465 0.477 0.398 0.097 RESID 56 (R): -1.917 0.176 -1.552 -0.573 0.587 0.141 RESID 57 (G): -0.137 ----- ----- -0.357 ----- -0.473 RESID 58 (P): ----- 0.058 1.172 0.309 1.146 ----- RESID 59 (Q): -4.277 -0.266 -1.207 0.314 0.907 0.249 RESID 60 (A): -5.458 0.426 0.749 -0.621 1.010 0.307 RESID 61 (A): -3.199 -0.053 -0.094 0.872 0.762 0.389 RESID 62 (N): 3.325 -0.163 4.090 -0.025 1.052 0.610 RESID 63 (V): -3.065 0.181 0.666 1.264 1.007 0.349 RESID 64 (Q): -0.923 0.085 ----- 0.712 -0.144 0.234 RESID 65 (K): 2.958 -0.046 -0.597 1.407 -0.602 0.097 DATA CS_STAT_INFO N RMS: 3.358 ppm Count: 62 Average Difference: 1.467 +/- 3.046 ppm DATA CS_STAT_INFO HA RMS: 0.487 ppm Count: 73 Average Difference: 0.003 +/- 0.491 ppm DATA CS_STAT_INFO C RMS: 1.624 ppm Count: 60 Average Difference: 0.249 +/- 1.618 ppm DATA CS_STAT_INFO CA RMS: 1.091 ppm Count: 63 Average Difference: -0.217 +/- 1.078 ppm DATA CS_STAT_INFO CB RMS: 1.426 ppm Count: 55 Average Difference: -0.585 +/- 1.313 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 62 Average Difference: -0.031 +/- 0.535 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.926 4.926 4.558 0.368 RESID 2 (E): C 173.979 173.979 174.833 -0.854 RESID 2 (E): CB 26.849 26.849 32.001 -5.152 RESID 3 (Q): N 116.901 116.901 121.257 -4.356 RESID 3 (Q): HA 5.150 5.150 4.899 0.251 RESID 3 (Q): C 175.962 175.962 175.326 0.636 RESID 3 (Q): CA 54.124 54.124 54.461 -0.337 RESID 3 (Q): CB 31.938 31.938 31.505 0.433 RESID 3 (Q): H 8.202 8.202 8.554 -0.352 RESID 4 (G): N 108.174 108.174 111.719 -3.545 RESID 4 (G): C 172.109 172.109 172.286 -0.177 RESID 4 (G): CA 45.614 45.614 44.383 1.231 RESID 4 (G): H 8.629 8.629 8.794 -0.165 RESID 5 (T): N 114.528 114.528 116.953 -2.425 RESID 5 (T): HA 5.210 5.210 4.805 0.405 RESID 5 (T): C 173.994 173.994 174.576 -0.582 RESID 5 (T): CA 60.077 60.077 62.036 -1.959 RESID 5 (T): CB 71.635 71.635 70.292 1.343 RESID 5 (T): H 8.417 8.417 8.148 0.269 RESID 6 (V): N 125.816 125.816 127.585 -1.769 RESID 6 (V): HA 3.521 3.521 4.007 -0.486 RESID 6 (V): C 175.620 175.620 175.772 -0.152 RESID 6 (V): CA 65.068 65.068 63.960 1.108 RESID 6 (V): CB 31.632 31.632 30.977 0.655 RESID 6 (V): H 8.908 8.908 8.962 -0.054 RESID 7 (K): N 135.919 135.919 127.350 8.569 RESID 7 (K): HA 4.214 4.214 4.195 0.019 RESID 7 (K): C 175.913 175.913 175.913 0.000 RESID 7 (K): CA 58.754 58.754 57.935 0.819 RESID 7 (K): CB 35.092 35.092 33.454 1.638 RESID 7 (K): H 9.260 9.260 8.812 0.448 RESID 8 (W): N 110.597 110.597 120.096 -9.499 RESID 8 (W): HA 4.567 4.567 4.951 -0.384 RESID 8 (W): C 173.327 173.327 173.971 -0.644 RESID 8 (W): CA 55.871 55.871 56.440 -0.569 RESID 8 (W): CB 30.675 30.675 31.188 -0.513 RESID 8 (W): H 7.372 7.372 7.872 -0.500 RESID 9 (F): N 120.373 120.373 125.899 -5.526 RESID 9 (F): HA 4.180 4.180 4.779 -0.599 RESID 9 (F): C 172.561 172.561 174.252 -1.691 RESID 9 (F): CA 59.110 59.110 56.278 2.832 RESID 9 (F): CB 42.287 42.287 39.814 2.473 RESID 9 (F): H 9.265 9.265 8.664 0.601 RESID 10 (N): N 127.710 127.710 127.270 0.440 RESID 10 (N): HA 4.933 4.933 4.734 0.199 RESID 10 (N): C 174.373 174.373 175.144 -0.771 RESID 10 (N): CA 51.898 51.898 52.269 -0.371 RESID 10 (N): CB 38.909 38.909 37.245 1.664 RESID 10 (N): H 8.223 8.223 8.301 -0.078 RESID 11 (A): N 129.186 129.186 126.282 2.904 RESID 11 (A): HA 4.303 4.303 3.566 0.737 RESID 11 (A): C 176.087 176.087 178.347 -2.260 RESID 11 (A): CA 53.809 53.809 55.002 -1.194 RESID 11 (A): CB 18.701 18.701 18.908 -0.207 RESID 11 (A): H 9.119 9.119 7.611 1.508 RESID 12 (E): N 116.366 116.366 116.209 0.157 RESID 12 (E): HA 4.023 4.023 4.092 -0.069 RESID 12 (E): C 175.119 175.119 177.062 -1.943 RESID 12 (E): CA 58.448 58.448 57.510 0.938 RESID 12 (E): CB 29.156 29.156 29.052 0.103 RESID 12 (E): H 8.082 8.082 8.367 -0.285 RESID 13 (K): N 113.821 113.821 118.121 -4.300 RESID 13 (K): HA 4.312 4.312 4.392 -0.080 RESID 13 (K): C 177.130 177.130 177.230 -0.100 RESID 13 (K): CA 56.812 56.812 55.345 1.467 RESID 13 (K): CB 34.614 34.614 33.672 0.941 RESID 13 (K): H 7.273 7.273 7.443 -0.170 RESID 14 (G): N 105.929 105.929 107.605 -1.676 RESID 14 (G): C 172.485 172.485 172.827 -0.342 RESID 14 (G): CA 46.754 46.754 45.301 1.453 RESID 14 (G): H 8.370 8.370 7.919 0.451 RESID 15 (F): N 112.060 112.060 117.891 -5.831 RESID 15 (F): HA 4.814 4.814 5.339 -0.525 RESID 15 (F): C 171.414 171.414 173.731 -2.317 RESID 15 (F): CA 53.720 53.720 55.058 -1.338 RESID 15 (F): CB 42.723 42.723 42.449 0.274 RESID 15 (F): H 6.572 6.572 7.345 -0.773 RESID 16 (G): N 105.419 105.419 106.803 -1.384 RESID 16 (G): C 173.812 173.812 171.930 1.882 RESID 16 (G): CA 44.912 44.912 44.080 0.833 RESID 16 (G): H 7.851 7.851 8.135 -0.284 RESID 17 (F): N 115.154 115.154 121.990 -6.836 RESID 17 (F): HA 5.008 5.008 5.272 -0.264 RESID 17 (F): C 174.568 174.568 175.037 -0.469 RESID 17 (F): CA 56.724 56.724 57.169 -0.445 RESID 17 (F): CB 45.189 45.189 40.779 4.410 RESID 17 (F): H 7.800 7.800 9.214 -1.414 RESID 18 (I): N 122.756 122.756 124.159 -1.403 RESID 18 (I): HA 4.061 4.061 4.735 -0.674 RESID 18 (I): C 174.459 174.459 175.606 -1.147 RESID 18 (I): CA 60.156 60.156 60.218 -0.062 RESID 18 (I): CB 41.379 41.379 40.120 1.259 RESID 18 (I): H 9.337 9.337 8.862 0.475 RESID 19 (E): N 126.777 126.777 126.941 -0.164 RESID 19 (E): HA 4.915 4.915 4.505 0.410 RESID 19 (E): C 175.169 175.169 174.937 0.232 RESID 19 (E): CA 54.980 54.980 55.914 -0.934 RESID 19 (E): CB 32.204 32.204 31.526 0.678 RESID 19 (E): H 9.294 9.294 8.919 0.375 RESID 20 (R): N 123.573 123.573 120.961 2.612 RESID 20 (R): HA 4.020 4.020 4.737 -0.717 RESID 20 (R): C 176.345 176.345 177.803 -1.458 RESID 20 (R): CA 55.406 55.406 55.032 0.374 RESID 20 (R): CB 33.630 33.630 33.264 0.366 RESID 20 (R): H 9.290 9.290 8.325 0.965 RESID 21 (E): N 121.542 121.542 122.394 -0.852 RESID 21 (E): HA 4.100 4.100 3.976 0.124 RESID 21 (E): C 177.265 177.265 177.070 0.195 RESID 21 (E): CA 58.795 58.795 59.044 -0.249 RESID 21 (E): CB 29.908 29.908 29.374 0.534 RESID 21 (E): H 9.066 9.066 8.983 0.083 RESID 22 (N): N 115.336 115.336 116.800 -1.464 RESID 22 (N): HA 4.748 4.748 4.736 0.012 RESID 22 (N): C 174.806 174.806 175.298 -0.492 RESID 22 (N): CA 53.129 53.129 52.534 0.595 RESID 22 (N): CB 39.020 39.020 38.799 0.221 RESID 22 (N): H 8.257 8.257 8.084 0.173 RESID 23 (G): N 107.564 107.564 108.698 -1.134 RESID 23 (G): C 172.948 172.948 173.436 -0.488 RESID 23 (G): CA 44.696 44.696 45.480 -0.784 RESID 23 (G): H 7.866 7.866 7.922 -0.056 RESID 24 (D): N 120.038 120.038 121.867 -1.829 RESID 24 (D): HA 4.628 4.628 4.548 0.080 RESID 24 (D): C 175.559 175.559 175.603 -0.044 RESID 24 (D): CA 54.453 54.453 53.732 0.721 RESID 24 (D): CB 41.544 41.544 40.617 0.927 RESID 24 (D): H 8.370 8.370 8.192 0.178 RESID 25 (D): N 120.666 120.666 122.636 -1.970 RESID 25 (D): HA 4.921 4.921 4.845 0.076 RESID 25 (D): C 176.258 176.258 176.658 -0.400 RESID 25 (D): CA 54.973 54.973 54.116 0.857 RESID 25 (D): CB 42.488 42.488 40.955 1.533 RESID 25 (D): H 8.698 8.698 8.002 0.696 RESID 26 (V): N 120.541 120.541 122.200 -1.659 RESID 26 (V): HA 4.346 4.346 4.333 0.013 RESID 26 (V): C 174.724 174.724 175.250 -0.526 RESID 26 (V): CA 60.847 60.847 62.002 -1.155 RESID 26 (V): CB 34.500 34.500 32.981 1.519 RESID 26 (V): H 9.365 9.365 8.937 0.428 RESID 27 (F): N 130.752 130.752 130.080 0.672 RESID 27 (F): HA 3.530 3.530 4.899 -1.369 RESID 27 (F): C 172.517 172.517 174.312 -1.795 RESID 27 (F): CA 58.978 58.978 56.354 2.624 RESID 27 (F): CB 39.934 39.934 40.277 -0.343 RESID 27 (F): H 8.335 8.335 9.373 -1.038 RESID 28 (V): N 124.530 124.530 128.265 -3.735 RESID 28 (V): HA 4.393 4.393 4.206 0.187 RESID 28 (V): C 170.556 170.556 173.839 -3.283 RESID 28 (V): CA 57.706 57.706 60.298 -2.592 RESID 28 (V): CB 34.597 34.597 34.567 0.030 RESID 28 (V): H 7.411 7.411 8.234 -0.823 RESID 29 (H): N 127.448 127.448 124.039 3.409 RESID 29 (H): HA 4.559 4.559 5.519 -0.960 RESID 29 (H): C 177.582 177.582 176.727 0.855 RESID 29 (H): CA 55.739 55.739 52.991 2.748 RESID 29 (H): CB 33.542 33.542 31.880 1.663 RESID 29 (H): H 8.561 8.561 7.782 0.779 RESID 30 (F): N 122.691 122.691 122.086 0.605 RESID 30 (F): HA 3.862 3.862 4.155 -0.293 RESID 30 (F): CA 59.990 59.990 60.632 -0.642 RESID 30 (F): CB 36.480 36.480 38.477 -1.996 RESID 30 (F): H 7.970 7.970 8.383 -0.413 RESID 31 (S): N 118.356 118.356 114.490 3.866 RESID 31 (S): HA 3.858 3.858 4.221 -0.363 RESID 31 (S): C 175.382 175.382 174.654 0.728 RESID 31 (S): CA 59.761 59.761 59.215 0.546 RESID 31 (S): CB 62.630 62.630 63.261 -0.631 RESID 31 (S): H 7.623 7.623 7.472 0.151 RESID 32 (A): N 124.536 124.536 122.705 1.831 RESID 32 (A): HA 4.405 4.405 4.474 -0.069 RESID 32 (A): C 177.706 177.706 175.902 1.804 RESID 32 (A): CA 52.384 52.384 51.124 1.260 RESID 32 (A): CB 21.173 21.173 20.593 0.581 RESID 32 (A): H 7.902 7.902 7.733 0.169 RESID 33 (I): N 121.051 121.051 120.528 0.523 RESID 33 (I): HA 3.841 3.841 3.882 -0.041 RESID 33 (I): C 175.517 175.517 175.260 0.257 RESID 33 (I): CA 62.252 62.252 61.468 0.784 RESID 33 (I): CB 37.984 37.984 38.961 -0.976 RESID 33 (I): H 7.595 7.595 7.226 0.369 RESID 34 (Q): N 126.803 126.803 125.233 1.570 RESID 34 (Q): HA 4.255 4.255 4.270 -0.015 RESID 34 (Q): C 176.167 176.167 176.376 -0.209 RESID 34 (Q): CA 55.872 55.872 56.128 -0.256 RESID 34 (Q): CB 29.510 29.510 27.603 1.907 RESID 34 (Q): H 8.714 8.714 8.611 0.103 RESID 35 (G): N 110.928 110.928 110.594 0.334 RESID 35 (G): C 172.763 172.763 173.390 -0.627 RESID 35 (G): CA 44.838 44.838 44.705 0.133 RESID 35 (G): H 8.411 8.411 8.258 0.153 RESID 36 (D): N 119.994 119.994 120.121 -0.127 RESID 36 (D): HA 4.799 4.799 4.611 0.188 RESID 36 (D): C 176.584 176.584 176.996 -0.412 RESID 36 (D): CA 53.957 53.957 53.663 0.294 RESID 36 (D): CB 42.297 42.297 41.030 1.267 RESID 36 (D): H 8.319 8.319 7.564 0.755 RESID 37 (G): N 108.688 108.688 114.560 -5.872 RESID 37 (G): C 176.528 176.528 173.965 2.563 RESID 37 (G): CA 44.676 44.676 44.816 -0.140 RESID 37 (G): H 8.390 8.390 8.232 0.158 RESID 38 (F): N 122.793 122.793 125.131 -2.338 RESID 38 (F): HA 4.767 4.767 4.607 0.160 RESID 38 (F): C 175.402 175.402 176.002 -0.600 RESID 38 (F): CA 59.992 59.992 57.606 2.385 RESID 38 (F): CB 39.043 39.043 39.510 -0.467 RESID 38 (F): H 8.423 8.423 8.242 0.181 RESID 39 (K): N 123.349 123.349 122.761 0.588 RESID 39 (K): HA 4.333 4.333 4.247 0.086 RESID 39 (K): C 169.990 169.990 176.251 -6.261 RESID 39 (K): CA 55.478 55.478 56.778 -1.300 RESID 39 (K): CB 32.335 32.335 32.694 -0.360 RESID 39 (K): H 8.592 8.592 8.622 -0.030 RESID 40 (S): N 113.941 113.941 115.719 -1.778 RESID 40 (S): HA 3.673 3.673 4.399 -0.726 RESID 40 (S): CA 57.015 57.015 56.850 0.165 RESID 40 (S): CB 64.589 64.589 62.727 1.862 RESID 40 (S): H 7.444 7.444 7.815 -0.371 RESID 41 (L): N 117.107 117.107 126.980 -9.873 RESID 41 (L): HA 4.394 4.394 4.073 0.321 RESID 41 (L): C 173.917 173.917 175.723 -1.806 RESID 41 (L): CA 52.414 52.414 53.815 -1.401 RESID 41 (L): CB 46.815 46.815 40.685 6.130 RESID 41 (L): H 5.598 5.598 7.504 -1.906 RESID 42 (D): N 118.896 118.896 121.884 -2.988 RESID 42 (D): HA 4.894 4.894 4.517 0.377 RESID 42 (D): C 175.559 175.559 175.896 -0.337 RESID 42 (D): CA 52.777 52.777 53.872 -1.095 RESID 42 (D): CB 42.970 42.970 41.778 1.192 RESID 42 (D): H 8.156 8.156 7.388 0.768 RESID 43 (E): N 121.023 121.023 119.366 1.657 RESID 43 (E): HA 3.518 3.518 4.141 -0.623 RESID 43 (E): C 177.211 177.211 177.604 -0.393 RESID 43 (E): CA 58.444 58.444 58.285 0.159 RESID 43 (E): CB 29.531 29.531 29.117 0.414 RESID 43 (E): H 8.689 8.689 8.639 0.050 RESID 44 (G): N 113.916 113.916 113.278 0.638 RESID 44 (G): C 173.870 173.870 173.986 -0.116 RESID 44 (G): CA 45.194 45.194 44.839 0.355 RESID 44 (G): H 8.971 8.971 9.185 -0.214 RESID 45 (Q): N 120.533 120.533 121.693 -1.160 RESID 45 (Q): HA 4.177 4.177 4.453 -0.276 RESID 45 (Q): C 175.454 175.454 174.143 1.311 RESID 45 (Q): CA 56.105 56.105 54.371 1.734 RESID 45 (Q): CB 30.398 30.398 30.031 0.367 RESID 45 (Q): H 7.634 7.634 7.635 -0.001 RESID 46 (A): N 130.118 130.118 129.907 0.211 RESID 46 (A): HA 4.933 4.933 5.145 -0.212 RESID 46 (A): C 178.148 178.148 176.327 1.821 RESID 46 (A): CA 52.206 52.206 50.768 1.438 RESID 46 (A): CB 18.983 18.983 19.588 -0.605 RESID 46 (A): H 8.894 8.894 8.703 0.191 RESID 47 (V): N 114.581 114.581 119.740 -5.159 RESID 47 (V): HA 5.408 5.408 4.686 0.722 RESID 47 (V): C 175.654 175.654 175.103 0.551 RESID 47 (V): CA 58.872 58.872 59.362 -0.490 RESID 47 (V): CB 37.129 37.129 34.305 2.824 RESID 47 (V): H 8.591 8.591 8.427 0.164 RESID 48 (T): N 113.346 113.346 113.808 -0.462 RESID 48 (T): HA 5.398 5.398 5.368 0.030 RESID 48 (T): C 177.527 177.527 174.277 3.250 RESID 48 (T): CA 60.253 60.253 59.819 0.433 RESID 48 (T): CB 71.323 71.323 69.934 1.389 RESID 48 (T): H 8.943 8.943 8.558 0.385 RESID 49 (F): N 116.531 116.531 121.207 -4.676 RESID 49 (F): HA 5.003 5.003 5.921 -0.918 RESID 49 (F): C 171.900 171.900 173.200 -1.300 RESID 49 (F): CA 56.589 56.589 55.309 1.280 RESID 49 (F): CB 39.741 39.741 42.446 -2.705 RESID 49 (F): H 8.214 8.214 8.625 -0.411 RESID 50 (D): N 118.134 118.134 119.231 -1.097 RESID 50 (D): HA 5.167 5.167 5.055 0.112 RESID 50 (D): C 175.559 175.559 175.141 0.418 RESID 50 (D): CA 53.971 53.971 52.132 1.839 RESID 50 (D): CB 43.986 43.986 44.540 -0.554 RESID 50 (D): H 8.862 8.862 8.729 0.133 RESID 51 (V): N 120.815 120.815 123.472 -2.657 RESID 51 (V): HA 4.770 4.770 4.344 0.426 RESID 51 (V): C 175.378 175.378 175.296 0.082 RESID 51 (V): CA 62.046 62.046 62.653 -0.607 RESID 51 (V): CB 33.854 33.854 31.997 1.857 RESID 51 (V): H 8.700 8.700 8.619 0.081 RESID 52 (E): N 127.575 127.575 129.859 -2.284 RESID 52 (E): HA 4.780 4.780 4.430 0.350 RESID 52 (E): C 175.436 175.436 175.594 -0.158 RESID 52 (E): CA 54.133 54.133 55.636 -1.503 RESID 52 (E): CB 32.295 32.295 31.523 0.772 RESID 52 (E): H 9.062 9.062 9.023 0.039 RESID 53 (E): N 124.119 124.119 125.809 -1.690 RESID 53 (E): HA 4.260 4.260 4.398 -0.138 RESID 53 (E): C 176.436 176.436 176.234 0.202 RESID 53 (E): CA 56.417 56.417 56.319 0.098 RESID 53 (E): CB 29.392 29.392 30.341 -0.949 RESID 53 (E): H 8.808 8.808 8.735 0.073 RESID 54 (G): N 113.794 113.794 112.472 1.322 RESID 54 (G): C 175.559 175.559 173.209 2.350 RESID 54 (G): CA 44.527 44.527 44.742 -0.215 RESID 54 (G): H 7.822 7.822 8.123 -0.301 RESID 55 (Q): N 121.059 121.059 120.816 0.243 RESID 55 (Q): HA 4.757 4.757 4.350 0.407 RESID 55 (Q): C 177.419 177.419 175.506 1.913 RESID 55 (Q): CA 58.624 58.624 56.495 2.129 RESID 55 (Q): CB 29.233 29.233 28.253 0.980 RESID 55 (Q): H 8.685 8.685 8.583 0.102 RESID 56 (R): N 116.444 116.444 120.480 -4.036 RESID 56 (R): HA 4.426 4.426 4.458 -0.032 RESID 56 (R): C 175.110 175.110 176.033 -0.923 RESID 56 (R): CA 54.836 54.836 56.091 -1.255 RESID 56 (R): CB 30.092 30.092 30.973 -0.881 RESID 56 (R): H 8.491 8.491 8.508 -0.017 RESID 57 (G): N 107.667 107.667 109.600 -1.933 RESID 57 (G): CA 44.201 44.201 44.984 -0.783 RESID 57 (G): H 7.316 7.316 7.566 -0.250 RESID 58 (P): HA 4.810 4.810 4.523 0.287 RESID 58 (P): C 176.345 176.345 175.107 1.238 RESID 58 (P): CA 63.118 63.118 62.813 0.305 RESID 58 (P): CB 32.517 32.517 31.489 1.028 RESID 59 (Q): N 121.136 121.136 126.270 -5.134 RESID 59 (Q): HA 5.160 5.160 5.166 -0.006 RESID 59 (Q): C 173.910 173.910 174.406 -0.496 RESID 59 (Q): CA 54.284 54.284 54.083 0.201 RESID 59 (Q): CB 32.688 32.688 32.218 0.470 RESID 59 (Q): H 9.086 9.086 8.332 0.754 RESID 60 (A): N 123.241 123.241 128.552 -5.311 RESID 60 (A): HA 4.878 4.878 5.110 -0.232 RESID 60 (A): C 176.210 176.210 175.359 0.851 RESID 60 (A): CA 51.216 51.216 50.741 0.475 RESID 60 (A): CB 20.271 20.271 20.087 0.184 RESID 60 (A): H 8.796 8.796 8.767 0.029 RESID 61 (A): N 123.741 123.741 126.325 -2.584 RESID 61 (A): HA 4.670 4.670 4.652 0.018 RESID 61 (A): C 175.840 175.840 175.534 0.306 RESID 61 (A): CA 50.868 50.868 50.492 0.376 RESID 61 (A): CB 23.063 23.063 22.975 0.088 RESID 61 (A): H 9.165 9.165 8.444 0.721 RESID 62 (N): N 118.727 118.727 116.510 2.217 RESID 62 (N): HA 4.250 4.250 4.437 -0.187 RESID 62 (N): C 178.093 178.093 173.723 4.370 RESID 62 (N): CA 53.967 53.967 54.176 -0.209 RESID 62 (N): CB 37.229 37.229 36.657 0.572 RESID 62 (N): H 9.288 9.288 8.788 0.500 RESID 63 (V): N 116.869 116.869 119.775 -2.906 RESID 63 (V): HA 4.383 4.383 4.671 -0.288 RESID 63 (V): C 175.378 175.378 175.021 0.357 RESID 63 (V): CA 63.116 63.116 61.314 1.802 RESID 63 (V): CB 31.509 31.509 33.165 -1.656 RESID 63 (V): H 8.129 8.129 8.319 -0.190 RESID 64 (Q): N 127.534 127.534 127.933 -0.399 RESID 64 (Q): HA 4.777 4.777 4.852 -0.075 RESID 64 (Q): CA 54.133 54.133 53.725 0.408 RESID 64 (Q): CB 32.174 32.174 33.722 -1.548 RESID 64 (Q): H 9.104 9.104 9.201 -0.097 RESID 65 (K): N 122.593 122.593 124.562 -1.969 RESID 65 (K): HA 4.295 4.295 4.305 -0.010 RESID 65 (K): C 175.520 175.520 175.448 0.072 RESID 65 (K): CA 57.760 57.760 55.771 1.989 RESID 65 (K): CB 32.714 32.714 33.477 -0.763 RESID 65 (K): H 8.637 8.637 8.383 0.254 N HA C CA CB H RESID 3 (Q): -4.356 0.251 0.636 -0.337 0.433 -0.352 RESID 4 (G): -3.545 ----- -0.177 1.231 ----- -0.165 RESID 5 (T): -2.425 0.405 -0.582 -1.959 1.343 0.269 RESID 6 (V): -1.769 -0.486 -0.152 1.108 0.655 -0.054 RESID 7 (K): 8.569 0.019 0.000 0.819 1.638 0.448 RESID 8 (W): -9.499 -0.384 -0.644 -0.569 -0.513 -0.500 RESID 9 (F): -5.526 -0.599 -1.691 2.832 2.473 0.601 RESID 10 (N): 0.440 0.199 -0.771 -0.371 1.664 -0.078 RESID 11 (A): 2.904 0.737 -2.260 -1.194 -0.207 1.508 RESID 12 (E): 0.157 -0.069 -1.943 0.938 0.103 -0.285 RESID 13 (K): -4.300 -0.080 -0.100 1.467 0.941 -0.170 RESID 14 (G): -1.676 ----- -0.342 1.453 ----- 0.451 RESID 15 (F): -5.831 -0.525 -2.317 -1.338 0.274 -0.773 RESID 16 (G): -1.384 ----- 1.882 0.833 ----- -0.284 RESID 17 (F): -6.836 -0.264 -0.469 -0.445 4.410 -1.414 RESID 18 (I): -1.403 -0.674 -1.147 -0.062 1.259 0.475 RESID 19 (E): -0.164 0.410 0.232 -0.934 0.678 0.375 RESID 20 (R): 2.612 -0.717 -1.458 0.374 0.366 0.965 RESID 21 (E): -0.852 0.124 0.195 -0.249 0.534 0.083 RESID 22 (N): -1.464 0.012 -0.492 0.595 0.221 0.173 RESID 23 (G): -1.134 ----- -0.488 -0.784 ----- -0.056 RESID 24 (D): -1.829 0.080 -0.044 0.721 0.927 0.178 RESID 25 (D): -1.970 0.076 -0.400 0.857 1.533 0.696 RESID 26 (V): -1.659 0.013 -0.526 -1.155 1.519 0.428 RESID 27 (F): 0.672 -1.369 -1.795 2.624 -0.343 -1.038 RESID 28 (V): -3.735 0.187 -3.283 -2.592 0.030 -0.823 RESID 29 (H): 3.409 -0.960 0.855 2.748 1.663 0.779 RESID 30 (F): 0.605 -0.293 ----- -0.642 -1.996 -0.413 RESID 31 (S): 3.866 -0.363 0.728 0.546 -0.631 0.151 RESID 32 (A): 1.831 -0.069 1.804 1.260 0.581 0.169 RESID 33 (I): 0.523 -0.041 0.257 0.784 -0.976 0.369 RESID 34 (Q): 1.570 -0.015 -0.209 -0.256 1.907 0.103 RESID 35 (G): 0.334 ----- -0.627 0.133 ----- 0.153 RESID 36 (D): -0.127 0.188 -0.412 0.294 1.267 0.755 RESID 37 (G): -5.872 ----- 2.563 -0.140 ----- 0.158 RESID 38 (F): -2.338 0.160 -0.600 2.385 -0.467 0.181 RESID 39 (K): 0.588 0.086 -6.261 -1.300 -0.360 -0.030 RESID 40 (S): -1.778 -0.726 ----- 0.165 1.862 -0.371 RESID 41 (L): -9.873 0.321 -1.806 -1.401 6.130 -1.906 RESID 42 (D): -2.988 0.377 -0.337 -1.095 1.192 0.768 RESID 43 (E): 1.657 -0.623 -0.393 0.159 0.414 0.050 RESID 44 (G): 0.638 ----- -0.116 0.355 ----- -0.214 RESID 45 (Q): -1.160 -0.276 1.311 1.734 0.367 -0.001 RESID 46 (A): 0.211 -0.212 1.821 1.438 -0.605 0.191 RESID 47 (V): -5.159 0.722 0.551 -0.490 2.824 0.164 RESID 48 (T): -0.462 0.030 3.250 0.433 1.389 0.385 RESID 49 (F): -4.676 -0.918 -1.300 1.280 -2.705 -0.411 RESID 50 (D): -1.097 0.112 0.418 1.839 -0.554 0.133 RESID 51 (V): -2.657 0.426 0.082 -0.607 1.857 0.081 RESID 52 (E): -2.284 0.350 -0.158 -1.503 0.772 0.039 RESID 53 (E): -1.690 -0.138 0.202 0.098 -0.949 0.073 RESID 54 (G): 1.322 ----- 2.350 -0.215 ----- -0.301 RESID 55 (Q): 0.243 0.407 1.913 2.129 0.980 0.102 RESID 56 (R): -4.036 -0.032 -0.923 -1.255 -0.881 -0.017 RESID 57 (G): -1.933 ----- ----- -0.783 ----- -0.250 RESID 58 (P): ----- 0.287 1.238 0.305 1.028 ----- RESID 59 (Q): -5.134 -0.006 -0.496 0.201 0.470 0.754 RESID 60 (A): -5.311 -0.232 0.851 0.475 0.184 0.029 RESID 61 (A): -2.584 0.018 0.306 0.376 0.088 0.721 RESID 62 (N): 2.217 -0.187 4.370 -0.209 0.572 0.500 RESID 63 (V): -2.906 -0.288 0.357 1.802 -1.656 -0.190 RESID 64 (Q): -0.399 -0.075 ----- 0.408 -1.548 -0.097 RESID 65 (K): -1.969 -0.010 0.072 1.989 -0.763 0.254 DATA CS_STAT_INFO N RMS: 3.450 ppm Count: 62 Average Difference: 1.507 +/- 3.128 ppm DATA CS_STAT_INFO HA RMS: 0.454 ppm Count: 73 Average Difference: 0.013 +/- 0.457 ppm DATA CS_STAT_INFO C RMS: 1.563 ppm Count: 60 Average Difference: 0.122 +/- 1.571 ppm DATA CS_STAT_INFO CA RMS: 1.212 ppm Count: 63 Average Difference: -0.275 +/- 1.190 ppm DATA CS_STAT_INFO CB RMS: 1.696 ppm Count: 55 Average Difference: -0.477 +/- 1.642 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 62 Average Difference: -0.057 +/- 0.543 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.926 4.926 4.301 0.625 RESID 2 (E): C 173.979 173.979 175.517 -1.538 RESID 2 (E): CB 26.849 26.849 29.885 -3.036 RESID 3 (Q): N 116.901 116.901 119.161 -2.260 RESID 3 (Q): HA 5.150 5.150 4.563 0.587 RESID 3 (Q): C 175.962 175.962 176.397 -0.435 RESID 3 (Q): CA 54.124 54.124 56.698 -2.574 RESID 3 (Q): CB 31.938 31.938 29.119 2.818 RESID 3 (Q): H 8.202 8.202 7.795 0.407 RESID 4 (G): N 108.174 108.174 109.935 -1.761 RESID 4 (G): C 172.109 172.109 172.231 -0.122 RESID 4 (G): CA 45.614 45.614 44.890 0.724 RESID 4 (G): H 8.629 8.629 8.804 -0.175 RESID 5 (T): N 114.528 114.528 117.950 -3.422 RESID 5 (T): HA 5.210 5.210 5.152 0.058 RESID 5 (T): C 173.994 173.994 174.502 -0.508 RESID 5 (T): CA 60.077 60.077 61.163 -1.086 RESID 5 (T): CB 71.635 71.635 71.297 0.338 RESID 5 (T): H 8.417 8.417 8.899 -0.482 RESID 6 (V): N 125.816 125.816 128.622 -2.806 RESID 6 (V): HA 3.521 3.521 3.804 -0.283 RESID 6 (V): C 175.620 175.620 176.569 -0.949 RESID 6 (V): CA 65.068 65.068 63.963 1.105 RESID 6 (V): CB 31.632 31.632 30.687 0.945 RESID 6 (V): H 8.908 8.908 8.513 0.395 RESID 7 (K): N 135.919 135.919 128.229 7.690 RESID 7 (K): HA 4.214 4.214 3.865 0.349 RESID 7 (K): C 175.913 175.913 176.352 -0.439 RESID 7 (K): CA 58.754 58.754 58.262 0.492 RESID 7 (K): CB 35.092 35.092 33.080 2.012 RESID 7 (K): H 9.260 9.260 8.722 0.538 RESID 8 (W): N 110.597 110.597 118.628 -8.031 RESID 8 (W): HA 4.567 4.567 4.918 -0.351 RESID 8 (W): C 173.327 173.327 174.456 -1.129 RESID 8 (W): CA 55.871 55.871 55.901 -0.030 RESID 8 (W): CB 30.675 30.675 32.019 -1.344 RESID 8 (W): H 7.372 7.372 7.664 -0.292 RESID 9 (F): N 120.373 120.373 120.925 -0.552 RESID 9 (F): HA 4.180 4.180 4.862 -0.682 RESID 9 (F): C 172.561 172.561 174.819 -2.258 RESID 9 (F): CA 59.110 59.110 55.531 3.579 RESID 9 (F): CB 42.287 42.287 39.102 3.185 RESID 9 (F): H 9.265 9.265 8.791 0.474 RESID 10 (N): N 127.710 127.710 125.782 1.928 RESID 10 (N): HA 4.933 4.933 4.587 0.346 RESID 10 (N): C 174.373 174.373 174.905 -0.532 RESID 10 (N): CA 51.898 51.898 52.479 -0.581 RESID 10 (N): CB 38.909 38.909 36.589 2.320 RESID 10 (N): H 8.223 8.223 8.430 -0.207 RESID 11 (A): N 129.186 129.186 123.726 5.460 RESID 11 (A): HA 4.303 4.303 4.088 0.215 RESID 11 (A): C 176.087 176.087 178.450 -2.363 RESID 11 (A): CA 53.809 53.809 54.712 -0.903 RESID 11 (A): CB 18.701 18.701 18.964 -0.263 RESID 11 (A): H 9.119 9.119 7.476 1.643 RESID 12 (E): N 116.366 116.366 116.253 0.113 RESID 12 (E): HA 4.023 4.023 4.065 -0.042 RESID 12 (E): C 175.119 175.119 177.268 -2.149 RESID 12 (E): CA 58.448 58.448 57.965 0.484 RESID 12 (E): CB 29.156 29.156 29.008 0.148 RESID 12 (E): H 8.082 8.082 8.494 -0.412 RESID 13 (K): N 113.821 113.821 116.638 -2.817 RESID 13 (K): HA 4.312 4.312 4.349 -0.037 RESID 13 (K): C 177.130 177.130 177.377 -0.247 RESID 13 (K): CA 56.812 56.812 56.295 0.517 RESID 13 (K): CB 34.614 34.614 34.207 0.407 RESID 13 (K): H 7.273 7.273 7.485 -0.212 RESID 14 (G): N 105.929 105.929 107.997 -2.068 RESID 14 (G): C 172.485 172.485 173.521 -1.036 RESID 14 (G): CA 46.754 46.754 45.095 1.659 RESID 14 (G): H 8.370 8.370 8.313 0.057 RESID 15 (F): N 112.060 112.060 116.143 -4.083 RESID 15 (F): HA 4.814 4.814 5.334 -0.520 RESID 15 (F): C 171.414 171.414 172.942 -1.528 RESID 15 (F): CA 53.720 53.720 55.530 -1.810 RESID 15 (F): CB 42.723 42.723 40.254 2.469 RESID 15 (F): H 6.572 6.572 7.474 -0.902 RESID 16 (G): N 105.419 105.419 104.850 0.569 RESID 16 (G): C 173.812 173.812 171.425 2.387 RESID 16 (G): CA 44.912 44.912 45.055 -0.143 RESID 16 (G): H 7.851 7.851 7.806 0.045 RESID 17 (F): N 115.154 115.154 118.592 -3.438 RESID 17 (F): HA 5.008 5.008 5.476 -0.468 RESID 17 (F): C 174.568 174.568 174.890 -0.322 RESID 17 (F): CA 56.724 56.724 56.565 0.159 RESID 17 (F): CB 45.189 45.189 43.072 2.117 RESID 17 (F): H 7.800 7.800 8.800 -1.000 RESID 18 (I): N 122.756 122.756 122.675 0.081 RESID 18 (I): HA 4.061 4.061 4.755 -0.694 RESID 18 (I): C 174.459 174.459 174.330 0.129 RESID 18 (I): CA 60.156 60.156 60.024 0.132 RESID 18 (I): CB 41.379 41.379 41.943 -0.564 RESID 18 (I): H 9.337 9.337 9.066 0.271 RESID 19 (E): N 126.777 126.777 124.807 1.970 RESID 19 (E): HA 4.915 4.915 5.031 -0.116 RESID 19 (E): C 175.169 175.169 175.323 -0.154 RESID 19 (E): CA 54.980 54.980 54.828 0.152 RESID 19 (E): CB 32.204 32.204 31.744 0.460 RESID 19 (E): H 9.294 9.294 9.070 0.224 RESID 20 (R): N 123.573 123.573 124.895 -1.322 RESID 20 (R): HA 4.020 4.020 4.792 -0.772 RESID 20 (R): C 176.345 176.345 176.864 -0.519 RESID 20 (R): CA 55.406 55.406 54.494 0.912 RESID 20 (R): CB 33.630 33.630 34.153 -0.523 RESID 20 (R): H 9.290 9.290 8.590 0.700 RESID 21 (E): N 121.542 121.542 122.532 -0.990 RESID 21 (E): HA 4.100 4.100 3.922 0.178 RESID 21 (E): C 177.265 177.265 176.995 0.270 RESID 21 (E): CA 58.795 58.795 59.467 -0.672 RESID 21 (E): CB 29.908 29.908 29.579 0.329 RESID 21 (E): H 9.066 9.066 9.002 0.064 RESID 22 (N): N 115.336 115.336 118.114 -2.778 RESID 22 (N): HA 4.748 4.748 4.746 0.002 RESID 22 (N): C 174.806 174.806 174.433 0.373 RESID 22 (N): CA 53.129 53.129 53.067 0.062 RESID 22 (N): CB 39.020 39.020 37.709 1.311 RESID 22 (N): H 8.257 8.257 7.989 0.268 RESID 23 (G): N 107.564 107.564 112.727 -5.163 RESID 23 (G): C 172.948 172.948 173.999 -1.051 RESID 23 (G): CA 44.696 44.696 45.492 -0.796 RESID 23 (G): H 7.866 7.866 7.912 -0.046 RESID 24 (D): N 120.038 120.038 119.958 0.080 RESID 24 (D): HA 4.628 4.628 4.494 0.134 RESID 24 (D): C 175.559 175.559 175.126 0.433 RESID 24 (D): CA 54.453 54.453 55.371 -0.918 RESID 24 (D): CB 41.544 41.544 41.164 0.380 RESID 24 (D): H 8.370 8.370 8.662 -0.292 RESID 25 (D): N 120.666 120.666 114.751 5.915 RESID 25 (D): HA 4.921 4.921 4.699 0.222 RESID 25 (D): C 176.258 176.258 176.281 -0.023 RESID 25 (D): CA 54.973 54.973 52.854 2.119 RESID 25 (D): CB 42.488 42.488 41.157 1.331 RESID 25 (D): H 8.698 8.698 7.839 0.859 RESID 26 (V): N 120.541 120.541 121.043 -0.502 RESID 26 (V): HA 4.346 4.346 4.160 0.186 RESID 26 (V): C 174.724 174.724 175.277 -0.553 RESID 26 (V): CA 60.847 60.847 64.105 -3.257 RESID 26 (V): CB 34.500 34.500 31.134 3.366 RESID 26 (V): H 9.365 9.365 7.912 1.453 RESID 27 (F): N 130.752 130.752 130.218 0.534 RESID 27 (F): HA 3.530 3.530 4.859 -1.329 RESID 27 (F): C 172.517 172.517 174.273 -1.756 RESID 27 (F): CA 58.978 58.978 57.298 1.680 RESID 27 (F): CB 39.934 39.934 40.632 -0.698 RESID 27 (F): H 8.335 8.335 8.179 0.156 RESID 28 (V): N 124.530 124.530 126.718 -2.188 RESID 28 (V): HA 4.393 4.393 4.463 -0.070 RESID 28 (V): C 170.556 170.556 173.536 -2.980 RESID 28 (V): CA 57.706 57.706 58.613 -0.907 RESID 28 (V): CB 34.597 34.597 35.887 -1.290 RESID 28 (V): H 7.411 7.411 8.263 -0.852 RESID 29 (H): N 127.448 127.448 122.947 4.501 RESID 29 (H): HA 4.559 4.559 4.966 -0.407 RESID 29 (H): C 177.582 177.582 176.697 0.885 RESID 29 (H): CA 55.739 55.739 54.985 0.754 RESID 29 (H): CB 33.542 33.542 32.368 1.174 RESID 29 (H): H 8.561 8.561 8.235 0.326 RESID 30 (F): N 122.691 122.691 121.127 1.564 RESID 30 (F): HA 3.862 3.862 4.331 -0.469 RESID 30 (F): CA 59.990 59.990 60.685 -0.695 RESID 30 (F): CB 36.480 36.480 38.767 -2.288 RESID 30 (F): H 7.970 7.970 8.193 -0.223 RESID 31 (S): N 118.356 118.356 113.809 4.547 RESID 31 (S): HA 3.858 3.858 4.253 -0.395 RESID 31 (S): C 175.382 175.382 174.597 0.785 RESID 31 (S): CA 59.761 59.761 57.456 2.305 RESID 31 (S): CB 62.630 62.630 62.364 0.266 RESID 31 (S): H 7.623 7.623 7.619 0.004 RESID 32 (A): N 124.536 124.536 123.376 1.160 RESID 32 (A): HA 4.405 4.405 4.404 0.001 RESID 32 (A): C 177.706 177.706 177.289 0.417 RESID 32 (A): CA 52.384 52.384 52.781 -0.397 RESID 32 (A): CB 21.173 21.173 20.108 1.065 RESID 32 (A): H 7.902 7.902 7.529 0.373 RESID 33 (I): N 121.051 121.051 119.759 1.292 RESID 33 (I): HA 3.841 3.841 3.877 -0.036 RESID 33 (I): C 175.517 175.517 175.712 -0.195 RESID 33 (I): CA 62.252 62.252 61.740 0.512 RESID 33 (I): CB 37.984 37.984 38.208 -0.224 RESID 33 (I): H 7.595 7.595 7.373 0.222 RESID 34 (Q): N 126.803 126.803 128.182 -1.379 RESID 34 (Q): HA 4.255 4.255 4.262 -0.007 RESID 34 (Q): C 176.167 176.167 175.089 1.078 RESID 34 (Q): CA 55.872 55.872 55.923 -0.051 RESID 34 (Q): CB 29.510 29.510 29.631 -0.121 RESID 34 (Q): H 8.714 8.714 8.217 0.497 RESID 35 (G): N 110.928 110.928 109.982 0.946 RESID 35 (G): C 172.763 172.763 172.946 -0.183 RESID 35 (G): CA 44.838 44.838 44.483 0.355 RESID 35 (G): H 8.411 8.411 8.017 0.394 RESID 36 (D): N 119.994 119.994 124.269 -4.275 RESID 36 (D): HA 4.799 4.799 4.468 0.331 RESID 36 (D): C 176.584 176.584 177.406 -0.822 RESID 36 (D): CA 53.957 53.957 55.452 -1.495 RESID 36 (D): CB 42.297 42.297 40.621 1.676 RESID 36 (D): H 8.319 8.319 8.537 -0.218 RESID 37 (G): N 108.688 108.688 112.902 -4.214 RESID 37 (G): C 176.528 176.528 173.537 2.991 RESID 37 (G): CA 44.676 44.676 45.474 -0.798 RESID 37 (G): H 8.390 8.390 8.412 -0.022 RESID 38 (F): N 122.793 122.793 123.024 -0.231 RESID 38 (F): HA 4.767 4.767 4.719 0.048 RESID 38 (F): C 175.402 175.402 174.595 0.807 RESID 38 (F): CA 59.992 59.992 57.898 2.094 RESID 38 (F): CB 39.043 39.043 40.267 -1.224 RESID 38 (F): H 8.423 8.423 8.149 0.274 RESID 39 (K): N 123.349 123.349 125.818 -2.469 RESID 39 (K): HA 4.333 4.333 4.574 -0.241 RESID 39 (K): C 169.990 169.990 175.407 -5.417 RESID 39 (K): CA 55.478 55.478 55.239 0.239 RESID 39 (K): CB 32.335 32.335 33.163 -0.827 RESID 39 (K): H 8.592 8.592 8.406 0.186 RESID 40 (S): N 113.941 113.941 118.828 -4.887 RESID 40 (S): HA 3.673 3.673 4.426 -0.753 RESID 40 (S): CA 57.015 57.015 57.967 -0.952 RESID 40 (S): CB 64.589 64.589 63.524 1.065 RESID 40 (S): H 7.444 7.444 8.469 -1.025 RESID 41 (L): N 117.107 117.107 127.072 -9.965 RESID 41 (L): HA 4.394 4.394 4.062 0.332 RESID 41 (L): C 173.917 173.917 176.343 -2.426 RESID 41 (L): CA 52.414 52.414 54.358 -1.944 RESID 41 (L): CB 46.815 46.815 42.569 4.246 RESID 41 (L): H 5.598 5.598 8.227 -2.629 RESID 42 (D): N 118.896 118.896 120.051 -1.155 RESID 42 (D): HA 4.894 4.894 3.900 0.994 RESID 42 (D): C 175.559 175.559 175.679 -0.120 RESID 42 (D): CA 52.777 52.777 53.419 -0.642 RESID 42 (D): CB 42.970 42.970 42.015 0.955 RESID 42 (D): H 8.156 8.156 8.079 0.077 RESID 43 (E): N 121.023 121.023 123.401 -2.378 RESID 43 (E): HA 3.518 3.518 4.117 -0.599 RESID 43 (E): C 177.211 177.211 176.785 0.426 RESID 43 (E): CA 58.444 58.444 57.433 1.011 RESID 43 (E): CB 29.531 29.531 29.480 0.051 RESID 43 (E): H 8.689 8.689 8.902 -0.213 RESID 44 (G): N 113.916 113.916 112.329 1.587 RESID 44 (G): C 173.870 173.870 174.136 -0.266 RESID 44 (G): CA 45.194 45.194 44.971 0.223 RESID 44 (G): H 8.971 8.971 8.996 -0.025 RESID 45 (Q): N 120.533 120.533 120.820 -0.287 RESID 45 (Q): HA 4.177 4.177 4.359 -0.182 RESID 45 (Q): C 175.454 175.454 174.953 0.501 RESID 45 (Q): CA 56.105 56.105 54.724 1.381 RESID 45 (Q): CB 30.398 30.398 30.118 0.280 RESID 45 (Q): H 7.634 7.634 7.592 0.042 RESID 46 (A): N 130.118 130.118 129.288 0.830 RESID 46 (A): HA 4.933 4.933 4.885 0.048 RESID 46 (A): C 178.148 178.148 176.823 1.325 RESID 46 (A): CA 52.206 52.206 51.183 1.023 RESID 46 (A): CB 18.983 18.983 18.920 0.063 RESID 46 (A): H 8.894 8.894 8.573 0.321 RESID 47 (V): N 114.581 114.581 118.807 -4.226 RESID 47 (V): HA 5.408 5.408 4.670 0.738 RESID 47 (V): C 175.654 175.654 174.737 0.917 RESID 47 (V): CA 58.872 58.872 59.054 -0.182 RESID 47 (V): CB 37.129 37.129 35.074 2.055 RESID 47 (V): H 8.591 8.591 9.165 -0.574 RESID 48 (T): N 113.346 113.346 113.999 -0.653 RESID 48 (T): HA 5.398 5.398 5.125 0.273 RESID 48 (T): C 177.527 177.527 174.352 3.175 RESID 48 (T): CA 60.253 60.253 60.422 -0.169 RESID 48 (T): CB 71.323 71.323 69.592 1.731 RESID 48 (T): H 8.943 8.943 8.349 0.594 RESID 49 (F): N 116.531 116.531 122.081 -5.550 RESID 49 (F): HA 5.003 5.003 5.596 -0.593 RESID 49 (F): C 171.900 171.900 173.630 -1.730 RESID 49 (F): CA 56.589 56.589 54.757 1.832 RESID 49 (F): CB 39.741 39.741 41.764 -2.023 RESID 49 (F): H 8.214 8.214 7.864 0.350 RESID 50 (D): N 118.134 118.134 119.948 -1.814 RESID 50 (D): HA 5.167 5.167 4.898 0.269 RESID 50 (D): C 175.559 175.559 174.958 0.601 RESID 50 (D): CA 53.971 53.971 52.806 1.165 RESID 50 (D): CB 43.986 43.986 43.372 0.614 RESID 50 (D): H 8.862 8.862 8.385 0.477 RESID 51 (V): N 120.815 120.815 126.071 -5.256 RESID 51 (V): HA 4.770 4.770 4.497 0.273 RESID 51 (V): C 175.378 175.378 174.828 0.550 RESID 51 (V): CA 62.046 62.046 61.987 0.059 RESID 51 (V): CB 33.854 33.854 32.947 0.907 RESID 51 (V): H 8.700 8.700 8.748 -0.048 RESID 52 (E): N 127.575 127.575 130.840 -3.265 RESID 52 (E): HA 4.780 4.780 4.479 0.301 RESID 52 (E): C 175.436 175.436 175.671 -0.235 RESID 52 (E): CA 54.133 54.133 55.294 -1.161 RESID 52 (E): CB 32.295 32.295 30.878 1.417 RESID 52 (E): H 9.062 9.062 9.142 -0.080 RESID 53 (E): N 124.119 124.119 127.939 -3.820 RESID 53 (E): HA 4.260 4.260 4.270 -0.010 RESID 53 (E): C 176.436 176.436 176.474 -0.038 RESID 53 (E): CA 56.417 56.417 55.793 0.624 RESID 53 (E): CB 29.392 29.392 28.377 1.015 RESID 53 (E): H 8.808 8.808 8.740 0.068 RESID 54 (G): N 113.794 113.794 109.911 3.883 RESID 54 (G): C 175.559 175.559 174.740 0.819 RESID 54 (G): CA 44.527 44.527 44.090 0.437 RESID 54 (G): H 7.822 7.822 7.910 -0.088 RESID 55 (Q): N 121.059 121.059 121.262 -0.203 RESID 55 (Q): HA 4.757 4.757 4.281 0.476 RESID 55 (Q): C 177.419 177.419 176.691 0.728 RESID 55 (Q): CA 58.624 58.624 57.180 1.444 RESID 55 (Q): CB 29.233 29.233 28.733 0.500 RESID 55 (Q): H 8.685 8.685 8.856 -0.171 RESID 56 (R): N 116.444 116.444 117.914 -1.470 RESID 56 (R): HA 4.426 4.426 4.539 -0.113 RESID 56 (R): C 175.110 175.110 175.438 -0.328 RESID 56 (R): CA 54.836 54.836 55.704 -0.868 RESID 56 (R): CB 30.092 30.092 30.857 -0.765 RESID 56 (R): H 8.491 8.491 8.315 0.176 RESID 57 (G): N 107.667 107.667 109.117 -1.450 RESID 57 (G): CA 44.201 44.201 44.225 -0.024 RESID 57 (G): H 7.316 7.316 7.481 -0.165 RESID 58 (P): HA 4.810 4.810 4.563 0.247 RESID 58 (P): C 176.345 176.345 175.656 0.689 RESID 58 (P): CA 63.118 63.118 62.799 0.319 RESID 58 (P): CB 32.517 32.517 31.962 0.555 RESID 59 (Q): N 121.136 121.136 123.219 -2.083 RESID 59 (Q): HA 5.160 5.160 4.932 0.228 RESID 59 (Q): C 173.910 173.910 174.261 -0.351 RESID 59 (Q): CA 54.284 54.284 53.876 0.409 RESID 59 (Q): CB 32.688 32.688 33.971 -1.283 RESID 59 (Q): H 9.086 9.086 8.734 0.352 RESID 60 (A): N 123.241 123.241 122.587 0.654 RESID 60 (A): HA 4.878 4.878 5.105 -0.227 RESID 60 (A): C 176.210 176.210 175.386 0.824 RESID 60 (A): CA 51.216 51.216 50.317 0.899 RESID 60 (A): CB 20.271 20.271 20.591 -0.320 RESID 60 (A): H 8.796 8.796 8.623 0.173 RESID 61 (A): N 123.741 123.741 126.737 -2.996 RESID 61 (A): HA 4.670 4.670 4.752 -0.082 RESID 61 (A): C 175.840 175.840 175.821 0.019 RESID 61 (A): CA 50.868 50.868 50.508 0.360 RESID 61 (A): CB 23.063 23.063 22.501 0.562 RESID 61 (A): H 9.165 9.165 8.863 0.302 RESID 62 (N): N 118.727 118.727 117.691 1.036 RESID 62 (N): HA 4.250 4.250 4.348 -0.098 RESID 62 (N): C 178.093 178.093 174.095 3.998 RESID 62 (N): CA 53.967 53.967 54.312 -0.345 RESID 62 (N): CB 37.229 37.229 36.624 0.605 RESID 62 (N): H 9.288 9.288 8.710 0.578 RESID 63 (V): N 116.869 116.869 121.853 -4.984 RESID 63 (V): HA 4.383 4.383 4.251 0.132 RESID 63 (V): C 175.378 175.378 174.903 0.475 RESID 63 (V): CA 63.116 63.116 62.530 0.586 RESID 63 (V): CB 31.509 31.509 31.589 -0.080 RESID 63 (V): H 8.129 8.129 8.363 -0.234 RESID 64 (Q): N 127.534 127.534 128.441 -0.907 RESID 64 (Q): HA 4.777 4.777 4.620 0.157 RESID 64 (Q): CA 54.133 54.133 54.411 -0.278 RESID 64 (Q): CB 32.174 32.174 30.779 1.395 RESID 64 (Q): H 9.104 9.104 8.860 0.244 RESID 65 (K): N 122.593 122.593 119.086 3.507 RESID 65 (K): HA 4.295 4.295 4.485 -0.190 RESID 65 (K): C 175.520 175.520 175.373 0.147 RESID 65 (K): CA 57.760 57.760 54.735 3.025 RESID 65 (K): CB 32.714 32.714 34.474 -1.760 RESID 65 (K): H 8.637 8.637 8.392 0.245 N HA C CA CB H RESID 3 (Q): -2.260 0.587 -0.435 -2.574 2.818 0.407 RESID 4 (G): -1.761 ----- -0.122 0.724 ----- -0.175 RESID 5 (T): -3.422 0.058 -0.508 -1.086 0.338 -0.482 RESID 6 (V): -2.806 -0.283 -0.949 1.105 0.945 0.395 RESID 7 (K): 7.690 0.349 -0.439 0.492 2.012 0.538 RESID 8 (W): -8.031 -0.351 -1.129 -0.030 -1.344 -0.292 RESID 9 (F): -0.552 -0.682 -2.258 3.579 3.185 0.474 RESID 10 (N): 1.928 0.346 -0.532 -0.581 2.320 -0.207 RESID 11 (A): 5.460 0.215 -2.363 -0.903 -0.263 1.643 RESID 12 (E): 0.113 -0.042 -2.149 0.484 0.148 -0.412 RESID 13 (K): -2.817 -0.037 -0.247 0.517 0.407 -0.212 RESID 14 (G): -2.068 ----- -1.036 1.659 ----- 0.057 RESID 15 (F): -4.083 -0.520 -1.528 -1.810 2.469 -0.902 RESID 16 (G): 0.569 ----- 2.387 -0.143 ----- 0.045 RESID 17 (F): -3.438 -0.468 -0.322 0.159 2.117 -1.000 RESID 18 (I): 0.081 -0.694 0.129 0.132 -0.564 0.271 RESID 19 (E): 1.970 -0.116 -0.154 0.152 0.460 0.224 RESID 20 (R): -1.322 -0.772 -0.519 0.912 -0.523 0.700 RESID 21 (E): -0.990 0.178 0.270 -0.672 0.329 0.064 RESID 22 (N): -2.778 0.002 0.373 0.062 1.311 0.268 RESID 23 (G): -5.163 ----- -1.051 -0.796 ----- -0.046 RESID 24 (D): 0.080 0.134 0.433 -0.918 0.380 -0.292 RESID 25 (D): 5.915 0.222 -0.023 2.119 1.331 0.859 RESID 26 (V): -0.502 0.186 -0.553 -3.257 3.366 1.453 RESID 27 (F): 0.534 -1.329 -1.756 1.680 -0.698 0.156 RESID 28 (V): -2.188 -0.070 -2.980 -0.907 -1.290 -0.852 RESID 29 (H): 4.501 -0.407 0.885 0.754 1.174 0.326 RESID 30 (F): 1.564 -0.469 ----- -0.695 -2.288 -0.223 RESID 31 (S): 4.547 -0.395 0.785 2.305 0.266 0.004 RESID 32 (A): 1.160 0.001 0.417 -0.397 1.065 0.373 RESID 33 (I): 1.292 -0.036 -0.195 0.512 -0.224 0.222 RESID 34 (Q): -1.379 -0.007 1.078 -0.051 -0.121 0.497 RESID 35 (G): 0.946 ----- -0.183 0.355 ----- 0.394 RESID 36 (D): -4.275 0.331 -0.822 -1.495 1.676 -0.218 RESID 37 (G): -4.214 ----- 2.991 -0.798 ----- -0.022 RESID 38 (F): -0.231 0.048 0.807 2.094 -1.224 0.274 RESID 39 (K): -2.469 -0.241 -5.417 0.239 -0.827 0.186 RESID 40 (S): -4.887 -0.753 ----- -0.952 1.065 -1.025 RESID 41 (L): -9.965 0.332 -2.426 -1.944 4.246 -2.629 RESID 42 (D): -1.155 0.994 -0.120 -0.642 0.955 0.077 RESID 43 (E): -2.378 -0.599 0.426 1.011 0.051 -0.213 RESID 44 (G): 1.587 ----- -0.266 0.223 ----- -0.025 RESID 45 (Q): -0.287 -0.182 0.501 1.381 0.280 0.042 RESID 46 (A): 0.830 0.048 1.325 1.023 0.063 0.321 RESID 47 (V): -4.226 0.738 0.917 -0.182 2.055 -0.574 RESID 48 (T): -0.653 0.273 3.175 -0.169 1.731 0.594 RESID 49 (F): -5.550 -0.593 -1.730 1.832 -2.023 0.350 RESID 50 (D): -1.814 0.269 0.601 1.165 0.614 0.477 RESID 51 (V): -5.256 0.273 0.550 0.059 0.907 -0.048 RESID 52 (E): -3.265 0.301 -0.235 -1.161 1.417 -0.080 RESID 53 (E): -3.820 -0.010 -0.038 0.624 1.015 0.068 RESID 54 (G): 3.883 ----- 0.819 0.437 ----- -0.088 RESID 55 (Q): -0.203 0.476 0.728 1.444 0.500 -0.171 RESID 56 (R): -1.470 -0.113 -0.328 -0.868 -0.765 0.176 RESID 57 (G): -1.450 ----- ----- -0.024 ----- -0.165 RESID 58 (P): ----- 0.247 0.689 0.319 0.555 ----- RESID 59 (Q): -2.083 0.228 -0.351 0.409 -1.283 0.352 RESID 60 (A): 0.654 -0.227 0.824 0.899 -0.320 0.173 RESID 61 (A): -2.996 -0.082 0.019 0.360 0.562 0.302 RESID 62 (N): 1.036 -0.098 3.998 -0.345 0.605 0.578 RESID 63 (V): -4.984 0.132 0.475 0.586 -0.080 -0.234 RESID 64 (Q): -0.907 0.157 ----- -0.278 1.395 0.244 RESID 65 (K): 3.507 -0.190 0.147 3.025 -1.760 0.245 DATA CS_STAT_INFO N RMS: 3.384 ppm Count: 62 Average Difference: 1.036 +/- 3.247 ppm DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 73 Average Difference: -0.004 +/- 0.433 ppm DATA CS_STAT_INFO C RMS: 1.462 ppm Count: 60 Average Difference: 0.149 +/- 1.466 ppm DATA CS_STAT_INFO CA RMS: 1.232 ppm Count: 63 Average Difference: -0.177 +/- 1.229 ppm DATA CS_STAT_INFO CB RMS: 1.511 ppm Count: 55 Average Difference: -0.500 +/- 1.439 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 62 Average Difference: -0.052 +/- 0.588 ppm