For BMRB entry 25853: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.677 121.677 124.463 -2.786 RESID 2 (V): HA 4.295 4.295 4.333 -0.038 RESID 2 (V): C 174.704 174.704 175.386 -0.682 RESID 2 (V): CA 62.162 62.162 62.363 -0.201 RESID 2 (V): CB 33.868 33.868 33.013 0.855 RESID 2 (V): H 8.624 8.624 8.690 -0.066 RESID 3 (T): N 119.822 119.822 121.670 -1.848 RESID 3 (T): HA 4.795 4.795 4.889 -0.094 RESID 3 (T): CA 61.046 61.046 61.905 -0.859 RESID 3 (T): CB 70.494 70.494 69.714 0.780 RESID 3 (T): H 8.231 8.231 8.457 -0.226 RESID 4 (C): N 122.836 122.836 124.343 -1.507 RESID 4 (C): HA 4.966 4.966 4.687 0.279 RESID 4 (C): C 175.697 175.697 175.641 0.056 RESID 4 (C): CA 52.870 52.870 57.936 -5.066 RESID 4 (C): CB 38.872 38.872 30.712 8.159 RESID 4 (C): H 8.892 8.892 9.058 -0.166 RESID 5 (G): N 118.846 118.846 111.586 7.260 RESID 5 (G): C 175.371 175.371 175.249 0.122 RESID 5 (G): CA 47.335 47.335 45.702 1.633 RESID 5 (G): H 9.717 9.717 8.911 0.806 RESID 6 (G): N 105.079 105.079 105.895 -0.816 RESID 6 (G): C 173.435 173.435 173.947 -0.512 RESID 6 (G): CA 44.893 44.893 45.372 -0.479 RESID 6 (G): H 8.486 8.486 8.591 -0.105 RESID 7 (K): N 119.945 119.945 119.697 0.248 RESID 7 (K): HA 4.595 4.595 4.524 0.071 RESID 7 (K): C 174.892 174.892 175.128 -0.236 RESID 7 (K): CA 54.257 54.257 55.226 -0.969 RESID 7 (K): CB 34.235 34.235 35.575 -1.340 RESID 7 (K): H 7.443 7.443 7.760 -0.317 RESID 8 (Q): N 122.168 122.168 121.029 1.139 RESID 8 (Q): HA 4.425 4.425 4.563 -0.138 RESID 8 (Q): C 176.520 176.520 175.716 0.804 RESID 8 (Q): CA 55.891 55.891 57.132 -1.241 RESID 8 (Q): CB 29.176 29.176 29.473 -0.296 RESID 8 (Q): H 8.640 8.640 8.454 0.186 RESID 9 (C): N 124.437 124.437 123.918 0.519 RESID 9 (C): HA 4.948 4.948 4.797 0.151 RESID 9 (C): C 176.331 176.331 174.304 2.027 RESID 9 (C): CA 52.336 52.336 57.922 -5.585 RESID 9 (C): CB 36.773 36.773 31.360 5.413 RESID 9 (C): H 8.758 8.758 8.812 -0.054 RESID 10 (K): N 122.375 122.375 121.499 0.876 RESID 10 (K): HA 4.419 4.419 4.398 0.021 RESID 10 (K): CA 55.861 55.861 55.635 0.226 RESID 10 (K): CB 30.876 30.876 32.133 -1.257 RESID 10 (K): H 8.878 8.878 8.378 0.500 RESID 11 (P): HA 4.346 4.346 4.432 -0.086 RESID 11 (P): C 175.600 175.600 176.598 -0.998 RESID 11 (P): CA 64.060 64.060 62.944 1.116 RESID 11 (P): CB 32.059 32.059 32.325 -0.266 RESID 12 (N): N 116.452 116.452 113.616 2.836 RESID 12 (N): HA 4.375 4.375 4.313 0.062 RESID 12 (N): C 174.843 174.843 173.531 1.312 RESID 12 (N): CA 54.064 54.064 54.541 -0.477 RESID 12 (N): CB 36.825 36.825 37.656 -0.831 RESID 12 (N): H 8.740 8.740 8.783 -0.043 RESID 13 (S): N 114.112 114.112 112.171 1.941 RESID 13 (S): HA 5.534 5.534 5.105 0.429 RESID 13 (S): C 171.947 171.947 173.804 -1.857 RESID 13 (S): CA 58.262 58.262 57.444 0.819 RESID 13 (S): CB 67.397 67.397 65.764 1.633 RESID 13 (S): H 7.941 7.941 7.742 0.199 RESID 14 (C): N 120.894 120.894 121.122 -0.228 RESID 14 (C): HA 5.126 5.126 4.739 0.387 RESID 14 (C): CA 56.032 56.032 56.913 -0.881 RESID 14 (C): CB 42.371 42.371 29.628 12.743 RESID 14 (C): H 9.868 9.868 8.000 1.868 RESID 15 (C): N 118.121 118.121 120.855 -2.734 RESID 15 (C): HA 5.528 5.528 4.963 0.565 RESID 15 (C): CB 38.295 38.295 26.513 11.782 RESID 15 (C): H 8.957 8.957 8.901 0.056 RESID 16 (V): N 120.961 120.961 117.732 3.229 RESID 16 (V): HA 4.854 4.854 4.970 -0.116 RESID 16 (V): C 175.555 175.555 174.364 1.191 RESID 16 (V): CA 58.847 58.847 59.918 -1.071 RESID 16 (V): CB 34.657 34.657 34.403 0.254 RESID 16 (V): H 8.926 8.926 8.385 0.541 RESID 17 (Q): N 121.824 121.824 125.716 -3.892 RESID 17 (Q): HA 4.150 4.150 4.253 -0.103 RESID 17 (Q): C 174.889 174.889 174.809 0.080 RESID 17 (Q): CA 56.677 56.677 56.529 0.148 RESID 17 (Q): CB 30.632 30.632 29.539 1.093 RESID 17 (Q): H 8.310 8.310 8.309 0.001 RESID 18 (N): N 120.596 120.596 123.566 -2.970 RESID 18 (N): HA 4.677 4.677 4.924 -0.247 RESID 18 (N): C 175.315 175.315 174.421 0.894 RESID 18 (N): CA 53.349 53.349 52.836 0.513 RESID 18 (N): CB 39.089 39.089 39.219 -0.131 RESID 18 (N): H 8.668 8.668 8.615 0.053 RESID 19 (S): N 116.881 116.881 115.442 1.439 RESID 19 (S): HA 4.374 4.374 4.598 -0.224 RESID 19 (S): C 174.661 174.661 174.673 -0.012 RESID 19 (S): CA 58.809 58.809 58.066 0.743 RESID 19 (S): CB 63.800 63.800 63.830 -0.030 RESID 19 (S): H 8.444 8.444 8.028 0.416 RESID 20 (H): N 120.164 120.164 121.756 -1.592 RESID 20 (H): HA 4.688 4.688 4.778 -0.090 RESID 20 (H): C 175.089 175.089 174.979 0.110 RESID 20 (H): CA 55.800 55.800 55.546 0.254 RESID 20 (H): CB 29.470 29.470 29.686 -0.216 RESID 20 (H): H 8.506 8.506 8.914 -0.408 RESID 21 (G): N 109.894 109.894 110.742 -0.848 RESID 21 (G): C 174.060 174.060 174.830 -0.770 RESID 21 (G): CA 45.429 45.429 45.326 0.103 RESID 21 (G): H 8.294 8.294 8.531 -0.237 RESID 22 (K): N 120.838 120.838 119.527 1.311 RESID 22 (K): HA 4.308 4.308 4.200 0.108 RESID 22 (K): C 177.137 177.137 177.657 -0.520 RESID 22 (K): CA 56.371 56.371 56.312 0.059 RESID 22 (K): CB 32.558 32.558 32.708 -0.150 RESID 22 (K): H 8.325 8.325 8.516 -0.191 RESID 23 (G): N 110.032 110.032 107.645 2.387 RESID 23 (G): C 173.966 173.966 173.896 0.070 RESID 23 (G): CA 45.213 45.213 44.849 0.364 RESID 23 (G): H 8.400 8.400 8.217 0.183 RESID 24 (K): N 120.590 120.590 121.623 -1.033 RESID 24 (K): HA 4.360 4.360 4.543 -0.183 RESID 24 (K): C 176.125 176.125 175.177 0.948 RESID 24 (K): CA 56.047 56.047 54.353 1.694 RESID 24 (K): CB 32.997 32.997 32.955 0.042 RESID 24 (K): H 8.150 8.150 7.880 0.271 RESID 25 (D): N 121.857 121.857 124.294 -2.437 RESID 25 (D): HA 4.689 4.689 4.383 0.306 RESID 25 (D): C 175.782 175.782 175.972 -0.190 RESID 25 (D): CA 54.024 54.024 54.780 -0.756 RESID 25 (D): CB 41.872 41.872 40.527 1.345 RESID 25 (D): H 8.348 8.348 8.688 -0.340 RESID 26 (S): N 116.768 116.768 119.153 -2.385 RESID 26 (S): HA 4.754 4.754 4.875 -0.121 RESID 26 (S): CA 56.681 56.681 56.521 0.160 RESID 26 (S): CB 63.435 63.435 64.304 -0.869 RESID 26 (S): H 8.332 8.332 7.985 0.347 RESID 27 (P): HA 4.758 4.758 4.790 -0.032 RESID 27 (P): C 175.545 175.545 176.157 -0.612 RESID 27 (P): CA 63.071 63.071 62.749 0.322 RESID 27 (P): CB 32.542 32.542 32.588 -0.046 RESID 28 (R): N 119.387 119.387 119.403 -0.016 RESID 28 (R): HA 4.750 4.750 4.731 0.019 RESID 28 (R): C 175.084 175.084 175.334 -0.250 RESID 28 (R): CA 54.233 54.233 54.329 -0.096 RESID 28 (R): CB 34.066 34.066 33.778 0.288 RESID 28 (R): H 8.981 8.981 8.918 0.063 RESID 29 (C): N 121.336 121.336 121.855 -0.519 RESID 29 (C): HA 5.105 5.105 5.004 0.101 RESID 29 (C): C 175.530 175.530 174.934 0.596 RESID 29 (C): CA 56.220 56.220 57.843 -1.623 RESID 29 (C): CB 41.115 41.115 25.863 15.252 RESID 29 (C): H 8.552 8.552 8.703 -0.151 RESID 30 (H): N 126.593 126.593 125.528 1.065 RESID 30 (H): HA 5.024 5.024 5.024 0.000 RESID 30 (H): CA 54.056 54.056 53.885 0.171 RESID 30 (H): CB 34.719 34.719 31.910 2.809 RESID 30 (H): H 9.596 9.596 8.415 1.181 RESID 31 (P): HA 4.761 4.761 4.463 0.298 RESID 31 (P): C 177.727 177.727 176.350 1.377 RESID 31 (P): CA 63.070 63.070 62.661 0.409 RESID 31 (P): CB 32.474 32.474 32.976 -0.502 RESID 32 (L): N 119.176 119.176 121.372 -2.196 RESID 32 (L): HA 3.997 3.997 4.059 -0.062 RESID 32 (L): C 178.347 178.347 178.194 0.153 RESID 32 (L): CA 55.241 55.241 55.182 0.059 RESID 32 (L): CB 41.350 41.350 42.163 -0.813 RESID 32 (L): H 7.784 7.784 7.850 -0.066 RESID 33 (G): N 108.803 108.803 109.177 -0.374 RESID 33 (G): C 174.236 174.236 172.909 1.327 RESID 33 (G): CA 47.661 47.661 44.774 2.887 RESID 33 (G): H 8.650 8.650 8.067 0.583 RESID 34 (K): N 122.519 122.519 120.114 2.405 RESID 34 (K): HA 4.321 4.321 5.162 -0.841 RESID 34 (K): C 175.600 175.600 175.493 0.107 RESID 34 (K): CA 54.155 54.155 54.516 -0.361 RESID 34 (K): CB 34.504 34.504 34.842 -0.338 RESID 34 (K): H 8.181 8.181 8.028 0.153 RESID 35 (L): N 120.853 120.853 120.516 0.337 RESID 35 (L): HA 3.413 3.413 4.233 -0.820 RESID 35 (L): C 176.480 176.480 177.023 -0.543 RESID 35 (L): CA 57.784 57.784 55.211 2.573 RESID 35 (L): CB 42.114 42.114 42.916 -0.802 RESID 35 (L): H 8.257 8.257 8.231 0.026 RESID 36 (N): N 117.105 117.105 116.709 0.396 RESID 36 (N): HA 4.224 4.224 4.273 -0.049 RESID 36 (N): C 174.567 174.567 174.054 0.513 RESID 36 (N): CA 55.874 55.874 55.127 0.747 RESID 36 (N): CB 37.437 37.437 36.893 0.544 RESID 36 (N): H 8.985 8.985 8.509 0.476 RESID 37 (N): N 118.952 118.952 116.594 2.358 RESID 37 (N): HA 4.906 4.906 5.179 -0.273 RESID 37 (N): CA 51.807 51.807 51.319 0.488 RESID 37 (N): CB 38.386 38.386 41.276 -2.889 RESID 37 (N): H 8.324 8.324 7.615 0.709 RESID 38 (P): HA 4.896 4.896 4.507 0.389 RESID 38 (P): C 174.716 174.716 175.551 -0.835 RESID 38 (P): CA 62.411 62.411 62.882 -0.471 RESID 38 (P): CB 31.320 31.320 31.401 -0.081 RESID 39 (C): N 114.232 114.232 119.775 -5.543 RESID 39 (C): HA 4.964 4.964 4.975 -0.011 RESID 39 (C): C 170.806 170.806 173.060 -2.254 RESID 39 (C): CA 53.759 53.759 56.578 -2.819 RESID 39 (C): CB 48.207 48.207 30.522 17.685 RESID 39 (C): H 7.165 7.165 7.911 -0.746 RESID 40 (E): N 117.461 117.461 121.134 -3.673 RESID 40 (E): HA 4.491 4.491 4.632 -0.141 RESID 40 (E): C 174.666 174.666 176.710 -2.044 RESID 40 (E): CA 54.967 54.967 54.734 0.233 RESID 40 (E): CB 34.744 34.744 32.282 2.462 RESID 40 (E): H 6.769 6.769 8.320 -1.551 RESID 41 (V): N 114.051 114.051 123.489 -9.438 RESID 41 (V): HA 4.286 4.286 3.900 0.386 RESID 41 (V): C 176.533 176.533 176.673 -0.140 RESID 41 (V): CA 63.021 63.021 65.077 -2.056 RESID 41 (V): CB 33.696 33.696 31.806 1.890 RESID 41 (V): H 8.412 8.412 8.628 -0.216 RESID 42 (E): N 119.921 119.921 116.470 3.451 RESID 42 (E): HA 5.101 5.101 4.748 0.353 RESID 42 (E): CA 53.084 53.084 53.018 0.066 RESID 42 (E): CB 31.691 31.691 31.448 0.242 RESID 42 (E): H 7.953 7.953 7.972 -0.019 RESID 43 (P): HA 3.886 3.886 3.684 0.202 RESID 43 (P): C 175.662 175.662 176.130 -0.468 RESID 43 (P): CA 62.259 62.259 62.243 0.016 RESID 43 (P): CB 31.149 31.149 32.081 -0.932 RESID 44 (N): N 115.849 115.849 117.102 -1.253 RESID 44 (N): HA 4.619 4.619 4.491 0.128 RESID 44 (N): C 176.956 176.956 176.506 0.450 RESID 44 (N): CA 51.751 51.751 52.731 -0.980 RESID 44 (N): CB 37.966 37.966 38.493 -0.527 RESID 44 (N): H 8.075 8.075 7.930 0.145 RESID 45 (E): N 117.926 117.926 117.449 0.477 RESID 45 (E): HA 4.102 4.102 4.077 0.025 RESID 45 (E): C 176.477 176.477 176.525 -0.048 RESID 45 (E): CA 58.802 58.802 58.725 0.077 RESID 45 (E): CB 28.686 28.686 29.375 -0.689 RESID 45 (E): H 9.216 9.216 8.703 0.513 RESID 46 (N): N 116.435 116.435 117.677 -1.242 RESID 46 (N): HA 4.880 4.880 4.792 0.088 RESID 46 (N): C 175.308 175.308 175.361 -0.053 RESID 46 (N): CA 52.852 52.852 53.682 -0.830 RESID 46 (N): CB 39.520 39.520 38.915 0.605 RESID 46 (N): H 7.894 7.894 8.131 -0.237 RESID 47 (G): N 107.490 107.490 106.877 0.613 RESID 47 (G): C 172.910 172.910 172.911 -0.001 RESID 47 (G): CA 45.912 45.912 44.997 0.915 RESID 47 (G): H 8.197 8.197 7.865 0.332 RESID 48 (I): N 120.052 120.052 118.659 1.393 RESID 48 (I): HA 4.077 4.077 4.507 -0.430 RESID 48 (I): C 175.172 175.172 174.615 0.557 RESID 48 (I): CA 59.968 59.968 60.082 -0.114 RESID 48 (I): CB 38.918 38.918 40.478 -1.560 RESID 48 (I): H 7.396 7.396 7.368 0.028 RESID 49 (Y): N 129.078 129.078 123.063 6.015 RESID 49 (Y): HA 4.407 4.407 4.793 -0.386 RESID 49 (Y): C 174.986 174.986 176.445 -1.459 RESID 49 (Y): CA 59.733 59.733 58.173 1.560 RESID 49 (Y): CB 38.061 38.061 40.364 -2.303 RESID 49 (Y): H 8.852 8.852 9.139 -0.287 RESID 50 (S): N 119.729 119.729 114.527 5.202 RESID 50 (S): HA 4.516 4.516 4.454 0.062 RESID 50 (S): C 174.953 174.953 174.619 0.334 RESID 50 (S): CA 61.735 61.735 60.843 0.892 RESID 50 (S): CB 63.133 63.133 64.082 -0.949 RESID 50 (S): H 10.671 10.671 8.979 1.692 RESID 51 (Q): N 118.471 118.471 117.969 0.502 RESID 51 (Q): HA 4.010 4.010 4.224 -0.214 RESID 51 (Q): C 173.612 173.612 175.291 -1.679 RESID 51 (Q): CA 56.839 56.839 56.227 0.612 RESID 51 (Q): CB 32.892 32.892 29.974 2.918 RESID 51 (Q): H 10.268 10.268 8.477 1.791 RESID 52 (H): N 117.131 117.131 118.981 -1.850 RESID 52 (H): HA 4.616 4.616 4.610 0.006 RESID 52 (H): C 172.078 172.078 174.136 -2.058 RESID 52 (H): CA 53.582 53.582 57.678 -4.096 RESID 52 (H): CB 34.138 34.138 31.150 2.988 RESID 52 (H): H 8.370 8.370 8.101 0.269 RESID 53 (C): N 112.231 112.231 117.422 -5.191 RESID 53 (C): HA 4.416 4.416 4.607 -0.191 RESID 53 (C): CA 51.710 51.710 56.222 -4.512 RESID 53 (C): CB 39.673 39.673 29.264 10.409 RESID 53 (C): H 7.636 7.636 8.689 -1.053 RESID 54 (P): HA 5.002 5.002 4.397 0.605 RESID 54 (P): C 174.863 174.863 176.614 -1.751 RESID 54 (P): CA 63.476 63.476 62.227 1.248 RESID 54 (P): CB 32.414 32.414 32.449 -0.035 RESID 55 (C): N 116.464 116.464 118.886 -2.422 RESID 55 (C): HA 4.154 4.154 4.388 -0.234 RESID 55 (C): C 175.032 175.032 176.165 -1.133 RESID 55 (C): CA 56.052 56.052 60.870 -4.817 RESID 55 (C): CB 43.487 43.487 26.169 17.318 RESID 55 (C): H 8.571 8.571 8.832 -0.261 RESID 56 (G): N 107.523 107.523 112.914 -5.391 RESID 56 (G): C 171.606 171.606 173.896 -2.290 RESID 56 (G): CA 44.069 44.069 45.254 -1.185 RESID 56 (G): H 8.812 8.812 8.481 0.331 RESID 57 (E): N 116.413 116.413 119.237 -2.824 RESID 57 (E): HA 3.978 3.978 4.501 -0.523 RESID 57 (E): C 177.505 177.505 176.391 1.114 RESID 57 (E): CA 57.907 57.907 55.423 2.484 RESID 57 (E): CB 29.787 29.787 29.267 0.520 RESID 57 (E): H 8.151 8.151 8.009 0.141 RESID 58 (G): N 111.817 111.817 108.352 3.465 RESID 58 (G): C 173.733 173.733 173.085 0.648 RESID 58 (G): CA 45.303 45.303 45.296 0.007 RESID 58 (G): H 8.888 8.888 8.277 0.611 RESID 59 (L): N 119.973 119.973 119.213 0.760 RESID 59 (L): HA 4.964 4.964 4.589 0.375 RESID 59 (L): C 175.593 175.593 175.820 -0.227 RESID 59 (L): CA 53.205 53.205 53.247 -0.042 RESID 59 (L): CB 45.805 45.805 44.166 1.639 RESID 59 (L): H 7.649 7.649 7.721 -0.072 RESID 60 (S): N 114.284 114.284 114.668 -0.384 RESID 60 (S): HA 4.684 4.684 4.550 0.134 RESID 60 (S): C 174.283 174.283 173.710 0.573 RESID 60 (S): CA 56.657 56.657 57.239 -0.582 RESID 60 (S): CB 65.563 65.563 65.053 0.510 RESID 60 (S): H 9.224 9.224 8.327 0.897 RESID 61 (C): N 128.535 128.535 127.055 1.480 RESID 61 (C): HA 4.667 4.667 4.541 0.126 RESID 61 (C): C 173.159 173.159 175.287 -2.128 RESID 61 (C): CA 56.023 56.023 59.914 -3.891 RESID 61 (C): CB 36.957 36.957 25.618 11.339 RESID 61 (C): H 8.974 8.974 8.923 0.051 RESID 62 (T): N 127.057 127.057 120.821 6.236 RESID 62 (T): HA 4.398 4.398 4.624 -0.226 RESID 62 (T): C 172.225 172.225 173.165 -0.940 RESID 62 (T): CA 61.913 61.913 60.757 1.156 RESID 62 (T): CB 71.935 71.935 71.150 0.785 RESID 62 (T): H 8.511 8.511 9.039 -0.528 RESID 63 (K): N 126.629 126.629 129.699 -3.070 RESID 63 (K): HA 4.653 4.653 4.166 0.487 RESID 63 (K): C 176.687 176.687 176.475 0.212 RESID 63 (K): CA 57.197 57.197 57.477 -0.280 RESID 63 (K): CB 31.865 31.865 32.407 -0.543 RESID 63 (K): H 8.703 8.703 8.873 -0.170 RESID 64 (V): N 121.648 121.648 122.848 -1.200 RESID 64 (V): HA 4.553 4.553 4.495 0.058 RESID 64 (V): C 175.765 175.765 175.732 0.033 RESID 64 (V): CA 60.679 60.679 61.452 -0.773 RESID 64 (V): CB 32.739 32.739 33.124 -0.385 RESID 64 (V): H 8.970 8.970 8.207 0.763 RESID 65 (G): N 109.277 109.277 109.780 -0.503 RESID 65 (G): C 171.482 171.482 172.363 -0.881 RESID 65 (G): CA 44.999 44.999 44.571 0.428 RESID 65 (G): H 7.676 7.676 7.467 0.209 RESID 66 (E): N 118.752 118.752 118.235 0.517 RESID 66 (E): HA 4.871 4.871 4.770 0.101 RESID 66 (E): CA 53.395 53.395 53.516 -0.121 RESID 66 (E): CB 30.503 30.503 30.108 0.395 RESID 66 (E): H 8.567 8.567 8.175 0.392 RESID 67 (P): HA 4.981 4.981 4.324 0.657 RESID 67 (P): C 176.621 176.621 176.780 -0.159 RESID 67 (P): CA 62.823 62.823 64.558 -1.735 RESID 67 (P): CB 33.399 33.399 32.200 1.199 RESID 68 (N): N 121.782 121.782 115.206 6.576 RESID 68 (N): HA 4.463 4.463 4.794 -0.331 RESID 68 (N): C 173.209 173.209 174.197 -0.988 RESID 68 (N): CA 54.001 54.001 52.598 1.403 RESID 68 (N): CB 38.618 38.618 38.384 0.234 RESID 68 (N): H 8.463 8.463 8.174 0.289 RESID 69 (K): N 120.130 120.130 123.345 -3.215 RESID 69 (K): HA 4.258 4.258 4.210 0.048 RESID 69 (K): C 174.142 174.142 175.390 -1.248 RESID 69 (K): CA 56.249 56.249 56.418 -0.169 RESID 69 (K): CB 32.283 32.283 31.600 0.683 RESID 69 (K): H 7.919 7.919 7.973 -0.054 RESID 70 (L): N 128.061 128.061 126.328 1.733 RESID 70 (L): HA 5.061 5.061 4.472 0.589 RESID 70 (L): C 178.321 178.321 176.209 2.112 RESID 70 (L): CA 53.932 53.932 55.193 -1.261 RESID 70 (L): CB 43.034 43.034 42.732 0.302 RESID 70 (L): H 8.124 8.124 8.222 -0.098 RESID 71 (R): N 122.594 122.594 122.677 -0.083 RESID 71 (R): HA 5.014 5.014 4.957 0.057 RESID 71 (R): C 176.757 176.757 174.973 1.784 RESID 71 (R): CA 53.604 53.604 52.577 1.027 RESID 71 (R): CB 35.827 35.827 33.638 2.189 RESID 71 (R): H 9.143 9.143 8.855 0.288 RESID 72 (C): N 119.113 119.113 120.494 -1.381 RESID 72 (C): HA 5.013 5.013 4.614 0.399 RESID 72 (C): C 175.776 175.776 174.079 1.697 RESID 72 (C): CA 54.978 54.978 60.234 -5.256 RESID 72 (C): CB 40.923 40.923 26.661 14.262 RESID 72 (C): H 8.512 8.512 8.510 0.002 RESID 73 (Q): N 125.642 125.642 124.507 1.135 RESID 73 (Q): HA 4.736 4.736 4.484 0.252 RESID 73 (Q): C 174.367 174.367 174.401 -0.034 RESID 73 (Q): CA 54.148 54.148 54.007 0.141 RESID 73 (Q): CB 33.236 33.236 32.059 1.177 RESID 73 (Q): H 9.228 9.228 8.146 1.082 RESID 74 (E): N 121.726 121.726 127.295 -5.569 RESID 74 (E): HA 4.293 4.293 4.237 0.056 RESID 74 (E): C 176.630 176.630 176.256 0.374 RESID 74 (E): CA 57.708 57.708 57.626 0.082 RESID 74 (E): CB 30.034 30.034 29.449 0.585 RESID 74 (E): H 8.949 8.949 8.630 0.319 RESID 75 (E): N 123.739 123.739 125.782 -2.043 RESID 75 (E): HA 4.261 4.261 4.201 0.060 RESID 75 (E): C 175.368 175.368 175.814 -0.446 RESID 75 (E): CA 56.714 56.714 56.520 0.194 RESID 75 (E): CB 30.493 30.493 30.521 -0.028 RESID 75 (E): H 8.240 8.240 8.080 0.160 N HA C CA CB H RESID 3 (T): -1.848 -0.094 ----- -0.859 0.780 -0.226 RESID 4 (C): -1.507 0.279 0.056 -5.066 8.159 -0.166 RESID 5 (G): 7.260 ----- 0.122 1.633 ----- 0.806 RESID 6 (G): -0.816 ----- -0.512 -0.479 ----- -0.105 RESID 7 (K): 0.248 0.071 -0.236 -0.969 -1.340 -0.317 RESID 8 (Q): 1.139 -0.138 0.804 -1.241 -0.296 0.186 RESID 9 (C): 0.519 0.151 2.027 -5.585 5.413 -0.054 RESID 10 (K): 0.876 0.021 ----- 0.226 -1.257 0.500 RESID 11 (P): ----- -0.086 -0.998 1.116 -0.266 ----- RESID 12 (N): 2.836 0.062 1.312 -0.477 -0.831 -0.043 RESID 13 (S): 1.941 0.429 -1.857 0.819 1.633 0.199 RESID 14 (C): -0.228 0.387 ----- -0.881 12.743 1.868 RESID 15 (C): -2.734 0.565 ----- ----- 11.782 0.056 RESID 16 (V): 3.229 -0.116 1.191 -1.071 0.254 0.541 RESID 17 (Q): -3.892 -0.103 0.080 0.148 1.093 0.001 RESID 18 (N): -2.970 -0.247 0.894 0.513 -0.131 0.053 RESID 19 (S): 1.439 -0.224 -0.012 0.743 -0.030 0.416 RESID 20 (H): -1.592 -0.090 0.110 0.254 -0.216 -0.408 RESID 21 (G): -0.848 ----- -0.770 0.103 ----- -0.237 RESID 22 (K): 1.311 0.108 -0.520 0.059 -0.150 -0.191 RESID 23 (G): 2.387 ----- 0.070 0.364 ----- 0.183 RESID 24 (K): -1.033 -0.183 0.948 1.694 0.042 0.271 RESID 25 (D): -2.437 0.306 -0.190 -0.756 1.345 -0.340 RESID 26 (S): -2.385 -0.121 ----- 0.160 -0.869 0.347 RESID 27 (P): ----- -0.032 -0.612 0.322 -0.046 ----- RESID 28 (R): -0.016 0.019 -0.250 -0.096 0.288 0.063 RESID 29 (C): -0.519 0.101 0.596 -1.623 15.252 -0.151 RESID 30 (H): 1.065 0.000 ----- 0.171 2.809 1.181 RESID 31 (P): ----- 0.298 1.377 0.409 -0.502 ----- RESID 32 (L): -2.196 -0.062 0.153 0.059 -0.813 -0.066 RESID 33 (G): -0.374 ----- 1.327 2.887 ----- 0.583 RESID 34 (K): 2.405 -0.841 0.107 -0.361 -0.338 0.153 RESID 35 (L): 0.337 -0.820 -0.543 2.573 -0.802 0.026 RESID 36 (N): 0.396 -0.049 0.513 0.747 0.544 0.476 RESID 37 (N): 2.358 -0.273 ----- 0.488 -2.889 0.709 RESID 38 (P): ----- 0.389 -0.835 -0.471 -0.081 ----- RESID 39 (C): -5.543 -0.011 -2.254 -2.819 17.685 -0.746 RESID 40 (E): -3.673 -0.141 -2.044 0.233 2.462 -1.551 RESID 41 (V): -9.438 0.386 -0.140 -2.056 1.890 -0.216 RESID 42 (E): 3.451 0.353 ----- 0.066 0.242 -0.019 RESID 43 (P): ----- 0.202 -0.468 0.016 -0.932 ----- RESID 44 (N): -1.253 0.128 0.450 -0.980 -0.527 0.145 RESID 45 (E): 0.477 0.025 -0.048 0.077 -0.689 0.513 RESID 46 (N): -1.242 0.088 -0.053 -0.830 0.605 -0.237 RESID 47 (G): 0.613 ----- -0.001 0.915 ----- 0.332 RESID 48 (I): 1.393 -0.430 0.557 -0.114 -1.560 0.028 RESID 49 (Y): 6.015 -0.386 -1.459 1.560 -2.303 -0.287 RESID 50 (S): 5.202 0.062 0.334 0.892 -0.949 1.692 RESID 51 (Q): 0.502 -0.214 -1.679 0.612 2.918 1.791 RESID 52 (H): -1.850 0.006 -2.058 -4.096 2.988 0.269 RESID 53 (C): -5.191 -0.191 ----- -4.512 10.409 -1.053 RESID 54 (P): ----- 0.605 -1.751 1.248 -0.035 ----- RESID 55 (C): -2.422 -0.234 -1.133 -4.817 17.318 -0.261 RESID 56 (G): -5.391 ----- -2.290 -1.185 ----- 0.331 RESID 57 (E): -2.824 -0.523 1.114 2.484 0.520 0.141 RESID 58 (G): 3.465 ----- 0.648 0.007 ----- 0.611 RESID 59 (L): 0.760 0.375 -0.227 -0.042 1.639 -0.072 RESID 60 (S): -0.384 0.134 0.573 -0.582 0.510 0.897 RESID 61 (C): 1.480 0.126 -2.128 -3.891 11.339 0.051 RESID 62 (T): 6.236 -0.226 -0.940 1.156 0.785 -0.528 RESID 63 (K): -3.070 0.487 0.212 -0.280 -0.543 -0.170 RESID 64 (V): -1.200 0.058 0.033 -0.773 -0.385 0.763 RESID 65 (G): -0.503 ----- -0.881 0.428 ----- 0.209 RESID 66 (E): 0.517 0.101 ----- -0.121 0.395 0.392 RESID 67 (P): ----- 0.657 -0.159 -1.735 1.199 ----- RESID 68 (N): 6.576 -0.331 -0.988 1.403 0.234 0.289 RESID 69 (K): -3.215 0.048 -1.248 -0.169 0.683 -0.054 RESID 70 (L): 1.733 0.589 2.112 -1.261 0.302 -0.098 RESID 71 (R): -0.083 0.057 1.784 1.027 2.189 0.288 RESID 72 (C): -1.381 0.399 1.697 -5.256 14.262 0.002 RESID 73 (Q): 1.135 0.252 -0.034 0.141 1.177 1.082 RESID 74 (E): -5.569 0.056 0.374 0.082 0.585 0.319 RESID 75 (E): -2.043 0.060 -0.446 0.194 -0.028 0.160 DATA CS_STAT_INFO N RMS: 3.028 ppm Count: 67 Average Difference: 0.226 +/- 3.042 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 83 Average Difference: -0.060 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 1.061 ppm Count: 64 Average Difference: 0.139 +/- 1.061 ppm DATA CS_STAT_INFO CA RMS: 1.781 ppm Count: 73 Average Difference: 0.378 +/- 1.752 ppm DATA CS_STAT_INFO CB RMS: 5.209 ppm Count: 65 Average Difference: -2.100 +/- 4.804 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 67 Average Difference: -0.168 +/- 0.565 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.677 121.677 123.518 -1.841 RESID 2 (V): HA 4.295 4.295 4.238 0.057 RESID 2 (V): C 174.704 174.704 175.034 -0.330 RESID 2 (V): CA 62.162 62.162 62.622 -0.460 RESID 2 (V): CB 33.868 33.868 32.441 1.427 RESID 2 (V): H 8.624 8.624 8.761 -0.137 RESID 3 (T): N 119.822 119.822 122.501 -2.679 RESID 3 (T): HA 4.795 4.795 4.948 -0.153 RESID 3 (T): CA 61.046 61.046 61.752 -0.706 RESID 3 (T): CB 70.494 70.494 69.769 0.726 RESID 3 (T): H 8.231 8.231 8.382 -0.151 RESID 4 (C): N 122.836 122.836 124.746 -1.910 RESID 4 (C): HA 4.966 4.966 4.726 0.240 RESID 4 (C): C 175.697 175.697 175.658 0.039 RESID 4 (C): CA 52.870 52.870 58.036 -5.167 RESID 4 (C): CB 38.872 38.872 30.450 8.422 RESID 4 (C): H 8.892 8.892 9.150 -0.258 RESID 5 (G): N 118.846 118.846 111.789 7.057 RESID 5 (G): C 175.371 175.371 175.234 0.137 RESID 5 (G): CA 47.335 47.335 45.733 1.602 RESID 5 (G): H 9.717 9.717 8.920 0.797 RESID 6 (G): N 105.079 105.079 105.707 -0.628 RESID 6 (G): C 173.435 173.435 174.026 -0.591 RESID 6 (G): CA 44.893 44.893 45.353 -0.460 RESID 6 (G): H 8.486 8.486 8.590 -0.104 RESID 7 (K): N 119.945 119.945 120.013 -0.068 RESID 7 (K): HA 4.595 4.595 4.562 0.033 RESID 7 (K): C 174.892 174.892 175.083 -0.191 RESID 7 (K): CA 54.257 54.257 55.068 -0.811 RESID 7 (K): CB 34.235 34.235 35.333 -1.098 RESID 7 (K): H 7.443 7.443 7.864 -0.421 RESID 8 (Q): N 122.168 122.168 121.054 1.114 RESID 8 (Q): HA 4.425 4.425 4.865 -0.440 RESID 8 (Q): C 176.520 176.520 175.673 0.847 RESID 8 (Q): CA 55.891 55.891 56.520 -0.629 RESID 8 (Q): CB 29.176 29.176 29.781 -0.605 RESID 8 (Q): H 8.640 8.640 8.445 0.195 RESID 9 (C): N 124.437 124.437 124.265 0.172 RESID 9 (C): HA 4.948 4.948 4.871 0.077 RESID 9 (C): C 176.331 176.331 174.104 2.227 RESID 9 (C): CA 52.336 52.336 57.846 -5.510 RESID 9 (C): CB 36.773 36.773 31.313 5.460 RESID 9 (C): H 8.758 8.758 8.839 -0.081 RESID 10 (K): N 122.375 122.375 121.634 0.741 RESID 10 (K): HA 4.419 4.419 4.367 0.052 RESID 10 (K): CA 55.861 55.861 55.720 0.141 RESID 10 (K): CB 30.876 30.876 32.252 -1.376 RESID 10 (K): H 8.878 8.878 8.313 0.565 RESID 11 (P): HA 4.346 4.346 4.441 -0.095 RESID 11 (P): C 175.600 175.600 176.116 -0.516 RESID 11 (P): CA 64.060 64.060 63.107 0.953 RESID 11 (P): CB 32.059 32.059 32.230 -0.171 RESID 12 (N): N 116.452 116.452 113.001 3.451 RESID 12 (N): HA 4.375 4.375 4.395 -0.020 RESID 12 (N): C 174.843 174.843 173.495 1.348 RESID 12 (N): CA 54.064 54.064 54.534 -0.470 RESID 12 (N): CB 36.825 36.825 37.517 -0.692 RESID 12 (N): H 8.740 8.740 8.658 0.082 RESID 13 (S): N 114.112 114.112 110.828 3.284 RESID 13 (S): HA 5.534 5.534 5.310 0.224 RESID 13 (S): C 171.947 171.947 174.413 -2.466 RESID 13 (S): CA 58.262 58.262 56.626 1.636 RESID 13 (S): CB 67.397 67.397 65.582 1.815 RESID 13 (S): H 7.941 7.941 7.586 0.355 RESID 14 (C): N 120.894 120.894 120.564 0.330 RESID 14 (C): HA 5.126 5.126 4.842 0.284 RESID 14 (C): CA 56.032 56.032 57.067 -1.035 RESID 14 (C): CB 42.371 42.371 29.899 12.472 RESID 14 (C): H 9.868 9.868 8.040 1.828 RESID 15 (C): N 118.121 118.121 121.278 -3.157 RESID 15 (C): HA 5.528 5.528 5.423 0.105 RESID 15 (C): CB 38.295 38.295 26.555 11.740 RESID 15 (C): H 8.957 8.957 8.984 -0.027 RESID 16 (V): N 120.961 120.961 119.379 1.582 RESID 16 (V): HA 4.854 4.854 4.818 0.036 RESID 16 (V): C 175.555 175.555 174.652 0.903 RESID 16 (V): CA 58.847 58.847 59.426 -0.579 RESID 16 (V): CB 34.657 34.657 33.984 0.673 RESID 16 (V): H 8.926 8.926 9.024 -0.098 RESID 17 (Q): N 121.824 121.824 122.442 -0.618 RESID 17 (Q): HA 4.150 4.150 4.738 -0.588 RESID 17 (Q): C 174.889 174.889 174.679 0.210 RESID 17 (Q): CA 56.677 56.677 54.923 1.754 RESID 17 (Q): CB 30.632 30.632 32.405 -1.773 RESID 17 (Q): H 8.310 8.310 8.756 -0.446 RESID 18 (N): N 120.596 120.596 120.233 0.363 RESID 18 (N): HA 4.677 4.677 4.691 -0.014 RESID 18 (N): C 175.315 175.315 173.874 1.441 RESID 18 (N): CA 53.349 53.349 52.809 0.539 RESID 18 (N): CB 39.089 39.089 39.282 -0.193 RESID 18 (N): H 8.668 8.668 8.708 -0.040 RESID 19 (S): N 116.881 116.881 114.744 2.137 RESID 19 (S): HA 4.374 4.374 4.146 0.228 RESID 19 (S): C 174.661 174.661 174.792 -0.131 RESID 19 (S): CA 58.809 58.809 58.898 -0.089 RESID 19 (S): CB 63.800 63.800 63.369 0.431 RESID 19 (S): H 8.444 8.444 7.857 0.587 RESID 20 (H): N 120.164 120.164 125.100 -4.936 RESID 20 (H): HA 4.688 4.688 4.589 0.099 RESID 20 (H): C 175.089 175.089 175.127 -0.038 RESID 20 (H): CA 55.800 55.800 55.221 0.579 RESID 20 (H): CB 29.470 29.470 29.250 0.220 RESID 20 (H): H 8.506 8.506 8.338 0.168 RESID 21 (G): N 109.894 109.894 108.287 1.607 RESID 21 (G): C 174.060 174.060 175.315 -1.255 RESID 21 (G): CA 45.429 45.429 45.517 -0.088 RESID 21 (G): H 8.294 8.294 8.238 0.056 RESID 22 (K): N 120.838 120.838 120.013 0.825 RESID 22 (K): HA 4.308 4.308 4.405 -0.097 RESID 22 (K): C 177.137 177.137 177.706 -0.569 RESID 22 (K): CA 56.371 56.371 56.403 -0.032 RESID 22 (K): CB 32.558 32.558 32.595 -0.037 RESID 22 (K): H 8.325 8.325 8.445 -0.120 RESID 23 (G): N 110.032 110.032 108.131 1.901 RESID 23 (G): C 173.966 173.966 174.043 -0.077 RESID 23 (G): CA 45.213 45.213 44.938 0.275 RESID 23 (G): H 8.400 8.400 8.002 0.398 RESID 24 (K): N 120.590 120.590 121.840 -1.250 RESID 24 (K): HA 4.360 4.360 4.566 -0.206 RESID 24 (K): C 176.125 176.125 175.116 1.009 RESID 24 (K): CA 56.047 56.047 55.475 0.572 RESID 24 (K): CB 32.997 32.997 32.989 0.008 RESID 24 (K): H 8.150 8.150 7.981 0.169 RESID 25 (D): N 121.857 121.857 123.555 -1.698 RESID 25 (D): HA 4.689 4.689 4.460 0.229 RESID 25 (D): C 175.782 175.782 175.659 0.123 RESID 25 (D): CA 54.024 54.024 54.432 -0.409 RESID 25 (D): CB 41.872 41.872 40.227 1.645 RESID 25 (D): H 8.348 8.348 8.577 -0.229 RESID 26 (S): N 116.768 116.768 118.108 -1.340 RESID 26 (S): HA 4.754 4.754 4.814 -0.060 RESID 26 (S): CA 56.681 56.681 54.915 1.766 RESID 26 (S): CB 63.435 63.435 64.156 -0.721 RESID 26 (S): H 8.332 8.332 7.879 0.453 RESID 27 (P): HA 4.758 4.758 4.905 -0.147 RESID 27 (P): C 175.545 175.545 175.980 -0.435 RESID 27 (P): CA 63.071 63.071 62.725 0.346 RESID 27 (P): CB 32.542 32.542 32.653 -0.111 RESID 28 (R): N 119.387 119.387 118.778 0.609 RESID 28 (R): HA 4.750 4.750 4.719 0.031 RESID 28 (R): C 175.084 175.084 174.846 0.238 RESID 28 (R): CA 54.233 54.233 54.913 -0.680 RESID 28 (R): CB 34.066 34.066 34.391 -0.325 RESID 28 (R): H 8.981 8.981 8.680 0.301 RESID 29 (C): N 121.336 121.336 121.242 0.094 RESID 29 (C): HA 5.105 5.105 5.364 -0.259 RESID 29 (C): C 175.530 175.530 175.089 0.441 RESID 29 (C): CA 56.220 56.220 57.833 -1.613 RESID 29 (C): CB 41.115 41.115 26.297 14.818 RESID 29 (C): H 8.552 8.552 8.759 -0.207 RESID 30 (H): N 126.593 126.593 124.968 1.625 RESID 30 (H): HA 5.024 5.024 5.055 -0.031 RESID 30 (H): CA 54.056 54.056 53.934 0.122 RESID 30 (H): CB 34.719 34.719 32.156 2.563 RESID 30 (H): H 9.596 9.596 8.703 0.893 RESID 31 (P): HA 4.761 4.761 4.554 0.207 RESID 31 (P): C 177.727 177.727 176.451 1.276 RESID 31 (P): CA 63.070 63.070 62.679 0.391 RESID 31 (P): CB 32.474 32.474 32.959 -0.485 RESID 32 (L): N 119.176 119.176 121.866 -2.690 RESID 32 (L): HA 3.997 3.997 4.036 -0.039 RESID 32 (L): C 178.347 178.347 178.202 0.145 RESID 32 (L): CA 55.241 55.241 55.270 -0.029 RESID 32 (L): CB 41.350 41.350 42.103 -0.753 RESID 32 (L): H 7.784 7.784 7.829 -0.045 RESID 33 (G): N 108.803 108.803 109.447 -0.644 RESID 33 (G): C 174.236 174.236 172.965 1.271 RESID 33 (G): CA 47.661 47.661 44.719 2.942 RESID 33 (G): H 8.650 8.650 7.977 0.673 RESID 34 (K): N 122.519 122.519 121.210 1.309 RESID 34 (K): HA 4.321 4.321 5.081 -0.760 RESID 34 (K): C 175.600 175.600 175.619 -0.019 RESID 34 (K): CA 54.155 54.155 54.675 -0.520 RESID 34 (K): CB 34.504 34.504 34.462 0.042 RESID 34 (K): H 8.181 8.181 7.973 0.207 RESID 35 (L): N 120.853 120.853 120.493 0.360 RESID 35 (L): HA 3.413 3.413 4.220 -0.807 RESID 35 (L): C 176.480 176.480 176.957 -0.477 RESID 35 (L): CA 57.784 57.784 55.252 2.532 RESID 35 (L): CB 42.114 42.114 42.844 -0.730 RESID 35 (L): H 8.257 8.257 8.245 0.012 RESID 36 (N): N 117.105 117.105 116.764 0.341 RESID 36 (N): HA 4.224 4.224 4.247 -0.023 RESID 36 (N): C 174.567 174.567 174.028 0.539 RESID 36 (N): CA 55.874 55.874 55.102 0.772 RESID 36 (N): CB 37.437 37.437 36.785 0.652 RESID 36 (N): H 8.985 8.985 8.524 0.461 RESID 37 (N): N 118.952 118.952 116.586 2.366 RESID 37 (N): HA 4.906 4.906 5.240 -0.334 RESID 37 (N): CA 51.807 51.807 51.281 0.526 RESID 37 (N): CB 38.386 38.386 41.291 -2.905 RESID 37 (N): H 8.324 8.324 7.571 0.753 RESID 38 (P): HA 4.896 4.896 4.658 0.238 RESID 38 (P): C 174.716 174.716 175.695 -0.979 RESID 38 (P): CA 62.411 62.411 62.668 -0.257 RESID 38 (P): CB 31.320 31.320 31.824 -0.504 RESID 39 (C): N 114.232 114.232 118.094 -3.862 RESID 39 (C): HA 4.964 4.964 4.905 0.059 RESID 39 (C): C 170.806 170.806 172.854 -2.048 RESID 39 (C): CA 53.759 53.759 56.640 -2.881 RESID 39 (C): CB 48.207 48.207 30.425 17.782 RESID 39 (C): H 7.165 7.165 7.842 -0.677 RESID 40 (E): N 117.461 117.461 120.713 -3.252 RESID 40 (E): HA 4.491 4.491 4.721 -0.230 RESID 40 (E): C 174.666 174.666 176.400 -1.734 RESID 40 (E): CA 54.967 54.967 55.098 -0.131 RESID 40 (E): CB 34.744 34.744 32.871 1.873 RESID 40 (E): H 6.769 6.769 8.450 -1.681 RESID 41 (V): N 114.051 114.051 123.233 -9.182 RESID 41 (V): HA 4.286 4.286 3.890 0.396 RESID 41 (V): C 176.533 176.533 176.486 0.047 RESID 41 (V): CA 63.021 63.021 65.024 -2.003 RESID 41 (V): CB 33.696 33.696 32.071 1.625 RESID 41 (V): H 8.412 8.412 8.703 -0.291 RESID 42 (E): N 119.921 119.921 116.107 3.814 RESID 42 (E): HA 5.101 5.101 4.716 0.385 RESID 42 (E): CA 53.084 53.084 53.072 0.012 RESID 42 (E): CB 31.691 31.691 31.680 0.011 RESID 42 (E): H 7.953 7.953 7.976 -0.023 RESID 43 (P): HA 3.886 3.886 3.660 0.226 RESID 43 (P): C 175.662 175.662 176.023 -0.361 RESID 43 (P): CA 62.259 62.259 62.281 -0.022 RESID 43 (P): CB 31.149 31.149 32.081 -0.932 RESID 44 (N): N 115.849 115.849 117.004 -1.155 RESID 44 (N): HA 4.619 4.619 4.508 0.111 RESID 44 (N): C 176.956 176.956 176.612 0.344 RESID 44 (N): CA 51.751 51.751 52.524 -0.773 RESID 44 (N): CB 37.966 37.966 38.454 -0.488 RESID 44 (N): H 8.075 8.075 7.987 0.088 RESID 45 (E): N 117.926 117.926 117.561 0.365 RESID 45 (E): HA 4.102 4.102 4.050 0.052 RESID 45 (E): C 176.477 176.477 176.446 0.031 RESID 45 (E): CA 58.802 58.802 58.880 -0.078 RESID 45 (E): CB 28.686 28.686 29.359 -0.673 RESID 45 (E): H 9.216 9.216 8.716 0.500 RESID 46 (N): N 116.435 116.435 117.579 -1.144 RESID 46 (N): HA 4.880 4.880 4.782 0.098 RESID 46 (N): C 175.308 175.308 175.213 0.095 RESID 46 (N): CA 52.852 52.852 53.523 -0.671 RESID 46 (N): CB 39.520 39.520 38.732 0.788 RESID 46 (N): H 7.894 7.894 8.047 -0.153 RESID 47 (G): N 107.490 107.490 106.239 1.251 RESID 47 (G): C 172.910 172.910 172.472 0.438 RESID 47 (G): CA 45.912 45.912 44.912 1.000 RESID 47 (G): H 8.197 8.197 7.854 0.343 RESID 48 (I): N 120.052 120.052 117.749 2.303 RESID 48 (I): HA 4.077 4.077 4.737 -0.660 RESID 48 (I): C 175.172 175.172 174.738 0.434 RESID 48 (I): CA 59.968 59.968 57.714 2.254 RESID 48 (I): CB 38.918 38.918 39.313 -0.395 RESID 48 (I): H 7.396 7.396 7.403 -0.007 RESID 49 (Y): N 129.078 129.078 121.493 7.585 RESID 49 (Y): HA 4.407 4.407 4.660 -0.253 RESID 49 (Y): C 174.986 174.986 176.289 -1.303 RESID 49 (Y): CA 59.733 59.733 57.901 1.833 RESID 49 (Y): CB 38.061 38.061 41.290 -3.229 RESID 49 (Y): H 8.852 8.852 8.999 -0.147 RESID 50 (S): N 119.729 119.729 114.632 5.097 RESID 50 (S): HA 4.516 4.516 4.594 -0.078 RESID 50 (S): C 174.953 174.953 174.969 -0.016 RESID 50 (S): CA 61.735 61.735 59.842 1.893 RESID 50 (S): CB 63.133 63.133 64.446 -1.313 RESID 50 (S): H 10.671 10.671 8.824 1.847 RESID 51 (Q): N 118.471 118.471 116.790 1.681 RESID 51 (Q): HA 4.010 4.010 4.257 -0.247 RESID 51 (Q): C 173.612 173.612 175.827 -2.215 RESID 51 (Q): CA 56.839 56.839 56.067 0.772 RESID 51 (Q): CB 32.892 32.892 29.964 2.928 RESID 51 (Q): H 10.268 10.268 7.897 2.371 RESID 52 (H): N 117.131 117.131 116.890 0.241 RESID 52 (H): HA 4.616 4.616 4.617 -0.001 RESID 52 (H): C 172.078 172.078 174.138 -2.060 RESID 52 (H): CA 53.582 53.582 56.246 -2.664 RESID 52 (H): CB 34.138 34.138 30.703 3.435 RESID 52 (H): H 8.370 8.370 7.626 0.744 RESID 53 (C): N 112.231 112.231 119.121 -6.890 RESID 53 (C): HA 4.416 4.416 4.487 -0.071 RESID 53 (C): CA 51.710 51.710 56.689 -4.979 RESID 53 (C): CB 39.673 39.673 28.830 10.843 RESID 53 (C): H 7.636 7.636 8.846 -1.210 RESID 54 (P): HA 5.002 5.002 4.410 0.592 RESID 54 (P): C 174.863 174.863 176.692 -1.829 RESID 54 (P): CA 63.476 63.476 62.256 1.220 RESID 54 (P): CB 32.414 32.414 32.426 -0.012 RESID 55 (C): N 116.464 116.464 118.572 -2.108 RESID 55 (C): HA 4.154 4.154 4.360 -0.206 RESID 55 (C): C 175.032 175.032 176.050 -1.018 RESID 55 (C): CA 56.052 56.052 61.333 -5.280 RESID 55 (C): CB 43.487 43.487 26.100 17.387 RESID 55 (C): H 8.571 8.571 8.789 -0.218 RESID 56 (G): N 107.523 107.523 112.248 -4.725 RESID 56 (G): C 171.606 171.606 173.787 -2.181 RESID 56 (G): CA 44.069 44.069 45.446 -1.377 RESID 56 (G): H 8.812 8.812 8.645 0.167 RESID 57 (E): N 116.413 116.413 119.265 -2.852 RESID 57 (E): HA 3.978 3.978 4.493 -0.515 RESID 57 (E): C 177.505 177.505 176.403 1.102 RESID 57 (E): CA 57.907 57.907 55.606 2.300 RESID 57 (E): CB 29.787 29.787 29.413 0.374 RESID 57 (E): H 8.151 8.151 8.046 0.105 RESID 58 (G): N 111.817 111.817 108.687 3.130 RESID 58 (G): C 173.733 173.733 172.996 0.737 RESID 58 (G): CA 45.303 45.303 45.170 0.133 RESID 58 (G): H 8.888 8.888 8.263 0.625 RESID 59 (L): N 119.973 119.973 119.113 0.860 RESID 59 (L): HA 4.964 4.964 5.014 -0.050 RESID 59 (L): C 175.593 175.593 176.073 -0.480 RESID 59 (L): CA 53.205 53.205 53.472 -0.267 RESID 59 (L): CB 45.805 45.805 44.595 1.210 RESID 59 (L): H 7.649 7.649 7.700 -0.051 RESID 60 (S): N 114.284 114.284 115.111 -0.827 RESID 60 (S): HA 4.684 4.684 4.596 0.088 RESID 60 (S): C 174.283 174.283 173.815 0.468 RESID 60 (S): CA 56.657 56.657 56.890 -0.233 RESID 60 (S): CB 65.563 65.563 65.231 0.333 RESID 60 (S): H 9.224 9.224 8.661 0.563 RESID 61 (C): N 128.535 128.535 127.141 1.394 RESID 61 (C): HA 4.667 4.667 4.481 0.186 RESID 61 (C): C 173.159 173.159 175.226 -2.067 RESID 61 (C): CA 56.023 56.023 59.949 -3.926 RESID 61 (C): CB 36.957 36.957 25.258 11.700 RESID 61 (C): H 8.974 8.974 8.982 -0.008 RESID 62 (T): N 127.057 127.057 120.780 6.277 RESID 62 (T): HA 4.398 4.398 4.586 -0.188 RESID 62 (T): C 172.225 172.225 173.724 -1.499 RESID 62 (T): CA 61.913 61.913 60.895 1.018 RESID 62 (T): CB 71.935 71.935 71.250 0.685 RESID 62 (T): H 8.511 8.511 9.107 -0.596 RESID 63 (K): N 126.629 126.629 128.983 -2.354 RESID 63 (K): HA 4.653 4.653 4.288 0.365 RESID 63 (K): C 176.687 176.687 176.760 -0.073 RESID 63 (K): CA 57.197 57.197 57.438 -0.241 RESID 63 (K): CB 31.865 31.865 32.536 -0.671 RESID 63 (K): H 8.703 8.703 8.835 -0.132 RESID 64 (V): N 121.648 121.648 120.618 1.030 RESID 64 (V): HA 4.553 4.553 4.560 -0.007 RESID 64 (V): C 175.765 175.765 174.287 1.478 RESID 64 (V): CA 60.679 60.679 60.712 -0.033 RESID 64 (V): CB 32.739 32.739 32.633 0.106 RESID 64 (V): H 8.970 8.970 8.439 0.531 RESID 65 (G): N 109.277 109.277 107.996 1.281 RESID 65 (G): C 171.482 171.482 172.150 -0.668 RESID 65 (G): CA 44.999 44.999 45.451 -0.452 RESID 65 (G): H 7.676 7.676 7.544 0.132 RESID 66 (E): N 118.752 118.752 117.688 1.064 RESID 66 (E): HA 4.871 4.871 4.773 0.098 RESID 66 (E): CA 53.395 53.395 54.525 -1.130 RESID 66 (E): CB 30.503 30.503 30.636 -0.133 RESID 66 (E): H 8.567 8.567 8.292 0.275 RESID 67 (P): HA 4.981 4.981 4.359 0.622 RESID 67 (P): C 176.621 176.621 176.406 0.215 RESID 67 (P): CA 62.823 62.823 64.316 -1.493 RESID 67 (P): CB 33.399 33.399 32.204 1.195 RESID 68 (N): N 121.782 121.782 116.586 5.196 RESID 68 (N): HA 4.463 4.463 4.753 -0.290 RESID 68 (N): C 173.209 173.209 173.822 -0.613 RESID 68 (N): CA 54.001 54.001 52.724 1.276 RESID 68 (N): CB 38.618 38.618 38.569 0.049 RESID 68 (N): H 8.463 8.463 8.286 0.177 RESID 69 (K): N 120.130 120.130 126.274 -6.144 RESID 69 (K): HA 4.258 4.258 4.442 -0.184 RESID 69 (K): C 174.142 174.142 174.907 -0.765 RESID 69 (K): CA 56.249 56.249 55.075 1.174 RESID 69 (K): CB 32.283 32.283 32.387 -0.104 RESID 69 (K): H 7.919 7.919 7.843 0.076 RESID 70 (L): N 128.061 128.061 125.461 2.600 RESID 70 (L): HA 5.061 5.061 4.447 0.614 RESID 70 (L): C 178.321 178.321 176.218 2.103 RESID 70 (L): CA 53.932 53.932 55.173 -1.241 RESID 70 (L): CB 43.034 43.034 43.276 -0.242 RESID 70 (L): H 8.124 8.124 8.007 0.117 RESID 71 (R): N 122.594 122.594 122.602 -0.008 RESID 71 (R): HA 5.014 5.014 4.873 0.141 RESID 71 (R): C 176.757 176.757 174.667 2.090 RESID 71 (R): CA 53.604 53.604 53.240 0.364 RESID 71 (R): CB 35.827 35.827 34.290 1.537 RESID 71 (R): H 9.143 9.143 8.583 0.560 RESID 72 (C): N 119.113 119.113 120.527 -1.414 RESID 72 (C): HA 5.013 5.013 4.591 0.422 RESID 72 (C): C 175.776 175.776 174.066 1.710 RESID 72 (C): CA 54.978 54.978 60.258 -5.280 RESID 72 (C): CB 40.923 40.923 26.920 14.003 RESID 72 (C): H 8.512 8.512 8.653 -0.141 RESID 73 (Q): N 125.642 125.642 123.443 2.199 RESID 73 (Q): HA 4.736 4.736 4.531 0.205 RESID 73 (Q): C 174.367 174.367 174.108 0.259 RESID 73 (Q): CA 54.148 54.148 53.855 0.293 RESID 73 (Q): CB 33.236 33.236 32.657 0.579 RESID 73 (Q): H 9.228 9.228 8.287 0.941 RESID 74 (E): N 121.726 121.726 125.994 -4.268 RESID 74 (E): HA 4.293 4.293 4.215 0.078 RESID 74 (E): C 176.630 176.630 176.253 0.377 RESID 74 (E): CA 57.708 57.708 57.828 -0.120 RESID 74 (E): CB 30.034 30.034 29.515 0.519 RESID 74 (E): H 8.949 8.949 8.785 0.164 RESID 75 (E): N 123.739 123.739 126.987 -3.248 RESID 75 (E): HA 4.261 4.261 4.331 -0.070 RESID 75 (E): C 175.368 175.368 175.683 -0.315 RESID 75 (E): CA 56.714 56.714 56.095 0.619 RESID 75 (E): CB 30.493 30.493 30.683 -0.190 RESID 75 (E): H 8.240 8.240 8.286 -0.046 N HA C CA CB H RESID 3 (T): -2.679 -0.153 ----- -0.706 0.726 -0.151 RESID 4 (C): -1.910 0.240 0.039 -5.167 8.422 -0.258 RESID 5 (G): 7.057 ----- 0.137 1.602 ----- 0.797 RESID 6 (G): -0.628 ----- -0.591 -0.460 ----- -0.104 RESID 7 (K): -0.068 0.033 -0.191 -0.811 -1.098 -0.421 RESID 8 (Q): 1.114 -0.440 0.847 -0.629 -0.605 0.195 RESID 9 (C): 0.172 0.077 2.227 -5.510 5.460 -0.081 RESID 10 (K): 0.741 0.052 ----- 0.141 -1.376 0.565 RESID 11 (P): ----- -0.095 -0.516 0.953 -0.171 ----- RESID 12 (N): 3.451 -0.020 1.348 -0.470 -0.692 0.082 RESID 13 (S): 3.284 0.224 -2.466 1.636 1.815 0.355 RESID 14 (C): 0.330 0.284 ----- -1.035 12.472 1.828 RESID 15 (C): -3.157 0.105 ----- ----- 11.740 -0.027 RESID 16 (V): 1.582 0.036 0.903 -0.579 0.673 -0.098 RESID 17 (Q): -0.618 -0.588 0.210 1.754 -1.773 -0.446 RESID 18 (N): 0.363 -0.014 1.441 0.539 -0.193 -0.040 RESID 19 (S): 2.137 0.228 -0.131 -0.089 0.431 0.587 RESID 20 (H): -4.936 0.099 -0.038 0.579 0.220 0.168 RESID 21 (G): 1.607 ----- -1.255 -0.088 ----- 0.056 RESID 22 (K): 0.825 -0.097 -0.569 -0.032 -0.037 -0.120 RESID 23 (G): 1.901 ----- -0.077 0.275 ----- 0.398 RESID 24 (K): -1.250 -0.206 1.009 0.572 0.008 0.169 RESID 25 (D): -1.698 0.229 0.123 -0.409 1.645 -0.229 RESID 26 (S): -1.340 -0.060 ----- 1.766 -0.721 0.453 RESID 27 (P): ----- -0.147 -0.435 0.346 -0.111 ----- RESID 28 (R): 0.609 0.031 0.238 -0.680 -0.325 0.301 RESID 29 (C): 0.094 -0.259 0.441 -1.613 14.818 -0.207 RESID 30 (H): 1.625 -0.031 ----- 0.122 2.563 0.893 RESID 31 (P): ----- 0.207 1.276 0.391 -0.485 ----- RESID 32 (L): -2.690 -0.039 0.145 -0.029 -0.753 -0.045 RESID 33 (G): -0.644 ----- 1.271 2.942 ----- 0.673 RESID 34 (K): 1.309 -0.760 -0.019 -0.520 0.042 0.207 RESID 35 (L): 0.360 -0.807 -0.477 2.532 -0.730 0.012 RESID 36 (N): 0.341 -0.023 0.539 0.772 0.652 0.461 RESID 37 (N): 2.366 -0.334 ----- 0.526 -2.905 0.753 RESID 38 (P): ----- 0.238 -0.979 -0.257 -0.504 ----- RESID 39 (C): -3.862 0.059 -2.048 -2.881 17.782 -0.677 RESID 40 (E): -3.252 -0.230 -1.734 -0.131 1.873 -1.681 RESID 41 (V): -9.182 0.396 0.047 -2.003 1.625 -0.291 RESID 42 (E): 3.814 0.385 ----- 0.012 0.011 -0.023 RESID 43 (P): ----- 0.226 -0.361 -0.022 -0.932 ----- RESID 44 (N): -1.155 0.111 0.344 -0.773 -0.488 0.088 RESID 45 (E): 0.365 0.052 0.031 -0.078 -0.673 0.500 RESID 46 (N): -1.144 0.098 0.095 -0.671 0.788 -0.153 RESID 47 (G): 1.251 ----- 0.438 1.000 ----- 0.343 RESID 48 (I): 2.303 -0.660 0.434 2.254 -0.395 -0.007 RESID 49 (Y): 7.585 -0.253 -1.303 1.833 -3.229 -0.147 RESID 50 (S): 5.097 -0.078 -0.016 1.893 -1.313 1.847 RESID 51 (Q): 1.681 -0.247 -2.215 0.772 2.928 2.371 RESID 52 (H): 0.241 -0.001 -2.060 -2.664 3.435 0.744 RESID 53 (C): -6.890 -0.071 ----- -4.979 10.843 -1.210 RESID 54 (P): ----- 0.592 -1.829 1.220 -0.012 ----- RESID 55 (C): -2.108 -0.206 -1.018 -5.280 17.387 -0.218 RESID 56 (G): -4.725 ----- -2.181 -1.377 ----- 0.167 RESID 57 (E): -2.852 -0.515 1.102 2.300 0.374 0.105 RESID 58 (G): 3.130 ----- 0.737 0.133 ----- 0.625 RESID 59 (L): 0.860 -0.050 -0.480 -0.267 1.210 -0.051 RESID 60 (S): -0.827 0.088 0.468 -0.233 0.333 0.563 RESID 61 (C): 1.394 0.186 -2.067 -3.926 11.700 -0.008 RESID 62 (T): 6.277 -0.188 -1.499 1.018 0.685 -0.596 RESID 63 (K): -2.354 0.365 -0.073 -0.241 -0.671 -0.132 RESID 64 (V): 1.030 -0.007 1.478 -0.033 0.106 0.531 RESID 65 (G): 1.281 ----- -0.668 -0.452 ----- 0.132 RESID 66 (E): 1.064 0.098 ----- -1.130 -0.133 0.275 RESID 67 (P): ----- 0.622 0.215 -1.493 1.195 ----- RESID 68 (N): 5.196 -0.290 -0.613 1.276 0.049 0.177 RESID 69 (K): -6.144 -0.184 -0.765 1.174 -0.104 0.076 RESID 70 (L): 2.600 0.614 2.103 -1.241 -0.242 0.117 RESID 71 (R): -0.008 0.141 2.090 0.364 1.537 0.560 RESID 72 (C): -1.414 0.422 1.710 -5.280 14.003 -0.141 RESID 73 (Q): 2.199 0.205 0.259 0.293 0.579 0.941 RESID 74 (E): -4.268 0.078 0.377 -0.120 0.519 0.164 RESID 75 (E): -3.248 -0.070 -0.315 0.619 -0.190 -0.046 DATA CS_STAT_INFO N RMS: 3.076 ppm Count: 67 Average Difference: -0.026 +/- 3.100 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 83 Average Difference: -0.035 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 1.102 ppm Count: 64 Average Difference: 0.081 +/- 1.107 ppm DATA CS_STAT_INFO CA RMS: 1.823 ppm Count: 73 Average Difference: 0.291 +/- 1.813 ppm DATA CS_STAT_INFO CB RMS: 5.211 ppm Count: 65 Average Difference: -2.019 +/- 4.841 ppm DATA CS_STAT_INFO HN RMS: 0.619 ppm Count: 67 Average Difference: -0.172 +/- 0.599 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.677 121.677 122.492 -0.815 RESID 2 (V): HA 4.295 4.295 4.210 0.085 RESID 2 (V): C 174.704 174.704 175.452 -0.748 RESID 2 (V): CA 62.162 62.162 62.907 -0.745 RESID 2 (V): CB 33.868 33.868 32.010 1.859 RESID 2 (V): H 8.624 8.624 8.631 -0.007 RESID 3 (T): N 119.822 119.822 122.521 -2.699 RESID 3 (T): HA 4.795 4.795 4.931 -0.136 RESID 3 (T): CA 61.046 61.046 61.933 -0.887 RESID 3 (T): CB 70.494 70.494 69.808 0.686 RESID 3 (T): H 8.231 8.231 8.549 -0.318 RESID 4 (C): N 122.836 122.836 124.933 -2.097 RESID 4 (C): HA 4.966 4.966 4.638 0.328 RESID 4 (C): C 175.697 175.697 174.860 0.837 RESID 4 (C): CA 52.870 52.870 58.667 -5.797 RESID 4 (C): CB 38.872 38.872 30.172 8.700 RESID 4 (C): H 8.892 8.892 8.494 0.398 RESID 5 (G): N 118.846 118.846 111.161 7.685 RESID 5 (G): C 175.371 175.371 175.161 0.210 RESID 5 (G): CA 47.335 47.335 45.047 2.288 RESID 5 (G): H 9.717 9.717 8.753 0.964 RESID 6 (G): N 105.079 105.079 106.545 -1.466 RESID 6 (G): C 173.435 173.435 173.725 -0.290 RESID 6 (G): CA 44.893 44.893 44.859 0.034 RESID 6 (G): H 8.486 8.486 8.320 0.166 RESID 7 (K): N 119.945 119.945 120.002 -0.057 RESID 7 (K): HA 4.595 4.595 4.556 0.039 RESID 7 (K): C 174.892 174.892 174.913 -0.021 RESID 7 (K): CA 54.257 54.257 55.553 -1.296 RESID 7 (K): CB 34.235 34.235 35.234 -0.999 RESID 7 (K): H 7.443 7.443 7.556 -0.113 RESID 8 (Q): N 122.168 122.168 121.596 0.572 RESID 8 (Q): HA 4.425 4.425 4.964 -0.539 RESID 8 (Q): C 176.520 176.520 175.567 0.953 RESID 8 (Q): CA 55.891 55.891 55.889 0.002 RESID 8 (Q): CB 29.176 29.176 30.437 -1.261 RESID 8 (Q): H 8.640 8.640 8.536 0.104 RESID 9 (C): N 124.437 124.437 122.366 2.071 RESID 9 (C): HA 4.948 4.948 4.673 0.275 RESID 9 (C): C 176.331 176.331 173.840 2.491 RESID 9 (C): CA 52.336 52.336 58.249 -5.913 RESID 9 (C): CB 36.773 36.773 30.977 5.796 RESID 9 (C): H 8.758 8.758 8.686 0.072 RESID 10 (K): N 122.375 122.375 122.309 0.066 RESID 10 (K): HA 4.419 4.419 4.374 0.045 RESID 10 (K): CA 55.861 55.861 55.853 0.008 RESID 10 (K): CB 30.876 30.876 31.606 -0.730 RESID 10 (K): H 8.878 8.878 8.596 0.282 RESID 11 (P): HA 4.346 4.346 4.366 -0.020 RESID 11 (P): C 175.600 175.600 176.464 -0.864 RESID 11 (P): CA 64.060 64.060 62.887 1.173 RESID 11 (P): CB 32.059 32.059 32.475 -0.416 RESID 12 (N): N 116.452 116.452 114.058 2.394 RESID 12 (N): HA 4.375 4.375 4.316 0.059 RESID 12 (N): C 174.843 174.843 173.398 1.445 RESID 12 (N): CA 54.064 54.064 54.389 -0.326 RESID 12 (N): CB 36.825 36.825 37.755 -0.930 RESID 12 (N): H 8.740 8.740 8.764 -0.024 RESID 13 (S): N 114.112 114.112 111.542 2.570 RESID 13 (S): HA 5.534 5.534 5.286 0.248 RESID 13 (S): C 171.947 171.947 173.863 -1.916 RESID 13 (S): CA 58.262 58.262 57.272 0.990 RESID 13 (S): CB 67.397 67.397 66.251 1.146 RESID 13 (S): H 7.941 7.941 7.687 0.254 RESID 14 (C): N 120.894 120.894 120.392 0.502 RESID 14 (C): HA 5.126 5.126 4.793 0.333 RESID 14 (C): CA 56.032 56.032 56.669 -0.637 RESID 14 (C): CB 42.371 42.371 29.909 12.462 RESID 14 (C): H 9.868 9.868 8.213 1.655 RESID 15 (C): N 118.121 118.121 121.356 -3.235 RESID 15 (C): HA 5.528 5.528 5.184 0.344 RESID 15 (C): CB 38.295 38.295 26.069 12.226 RESID 15 (C): H 8.957 8.957 8.940 0.017 RESID 16 (V): N 120.961 120.961 118.287 2.674 RESID 16 (V): HA 4.854 4.854 5.047 -0.193 RESID 16 (V): C 175.555 175.555 174.120 1.435 RESID 16 (V): CA 58.847 58.847 59.366 -0.519 RESID 16 (V): CB 34.657 34.657 34.707 -0.050 RESID 16 (V): H 8.926 8.926 9.208 -0.282 RESID 17 (Q): N 121.824 121.824 121.730 0.094 RESID 17 (Q): HA 4.150 4.150 4.499 -0.349 RESID 17 (Q): C 174.889 174.889 174.863 0.026 RESID 17 (Q): CA 56.677 56.677 55.383 1.294 RESID 17 (Q): CB 30.632 30.632 31.143 -0.511 RESID 17 (Q): H 8.310 8.310 8.160 0.150 RESID 18 (N): N 120.596 120.596 122.372 -1.776 RESID 18 (N): HA 4.677 4.677 4.610 0.067 RESID 18 (N): C 175.315 175.315 174.481 0.834 RESID 18 (N): CA 53.349 53.349 53.470 -0.121 RESID 18 (N): CB 39.089 39.089 39.964 -0.875 RESID 18 (N): H 8.668 8.668 8.709 -0.041 RESID 19 (S): N 116.881 116.881 114.941 1.940 RESID 19 (S): HA 4.374 4.374 4.284 0.090 RESID 19 (S): C 174.661 174.661 174.088 0.573 RESID 19 (S): CA 58.809 58.809 60.025 -1.216 RESID 19 (S): CB 63.800 63.800 63.526 0.274 RESID 19 (S): H 8.444 8.444 7.904 0.540 RESID 20 (H): N 120.164 120.164 123.256 -3.092 RESID 20 (H): HA 4.688 4.688 4.665 0.024 RESID 20 (H): C 175.089 175.089 175.279 -0.190 RESID 20 (H): CA 55.800 55.800 55.868 -0.068 RESID 20 (H): CB 29.470 29.470 29.857 -0.387 RESID 20 (H): H 8.506 8.506 8.694 -0.188 RESID 21 (G): N 109.894 109.894 105.298 4.596 RESID 21 (G): C 174.060 174.060 174.862 -0.802 RESID 21 (G): CA 45.429 45.429 45.104 0.325 RESID 21 (G): H 8.294 8.294 8.307 -0.013 RESID 22 (K): N 120.838 120.838 120.636 0.202 RESID 22 (K): HA 4.308 4.308 4.207 0.101 RESID 22 (K): C 177.137 177.137 177.499 -0.362 RESID 22 (K): CA 56.371 56.371 56.494 -0.123 RESID 22 (K): CB 32.558 32.558 32.573 -0.015 RESID 22 (K): H 8.325 8.325 8.333 -0.008 RESID 23 (G): N 110.032 110.032 106.594 3.438 RESID 23 (G): C 173.966 173.966 173.939 0.027 RESID 23 (G): CA 45.213 45.213 44.952 0.261 RESID 23 (G): H 8.400 8.400 8.609 -0.209 RESID 24 (K): N 120.590 120.590 121.862 -1.272 RESID 24 (K): HA 4.360 4.360 4.517 -0.157 RESID 24 (K): C 176.125 176.125 175.204 0.921 RESID 24 (K): CA 56.047 56.047 54.446 1.601 RESID 24 (K): CB 32.997 32.997 33.036 -0.039 RESID 24 (K): H 8.150 8.150 7.954 0.196 RESID 25 (D): N 121.857 121.857 125.410 -3.553 RESID 25 (D): HA 4.689 4.689 4.465 0.224 RESID 25 (D): C 175.782 175.782 175.844 -0.062 RESID 25 (D): CA 54.024 54.024 54.846 -0.823 RESID 25 (D): CB 41.872 41.872 39.852 2.020 RESID 25 (D): H 8.348 8.348 8.802 -0.454 RESID 26 (S): N 116.768 116.768 119.836 -3.068 RESID 26 (S): HA 4.754 4.754 4.831 -0.077 RESID 26 (S): CA 56.681 56.681 55.755 0.926 RESID 26 (S): CB 63.435 63.435 64.574 -1.139 RESID 26 (S): H 8.332 8.332 8.027 0.305 RESID 27 (P): HA 4.758 4.758 4.510 0.248 RESID 27 (P): C 175.545 175.545 176.077 -0.532 RESID 27 (P): CA 63.071 63.071 62.769 0.302 RESID 27 (P): CB 32.542 32.542 32.622 -0.080 RESID 28 (R): N 119.387 119.387 118.071 1.316 RESID 28 (R): HA 4.750 4.750 4.783 -0.033 RESID 28 (R): C 175.084 175.084 174.775 0.309 RESID 28 (R): CA 54.233 54.233 54.430 -0.197 RESID 28 (R): CB 34.066 34.066 34.806 -0.740 RESID 28 (R): H 8.981 8.981 8.748 0.233 RESID 29 (C): N 121.336 121.336 119.346 1.990 RESID 29 (C): HA 5.105 5.105 5.534 -0.429 RESID 29 (C): C 175.530 175.530 174.907 0.623 RESID 29 (C): CA 56.220 56.220 55.681 0.539 RESID 29 (C): CB 41.115 41.115 27.275 13.840 RESID 29 (C): H 8.552 8.552 8.885 -0.333 RESID 30 (H): N 126.593 126.593 124.108 2.485 RESID 30 (H): HA 5.024 5.024 5.080 -0.056 RESID 30 (H): CA 54.056 54.056 53.728 0.328 RESID 30 (H): CB 34.719 34.719 32.216 2.503 RESID 30 (H): H 9.596 9.596 8.738 0.858 RESID 31 (P): HA 4.761 4.761 4.380 0.381 RESID 31 (P): C 177.727 177.727 176.515 1.212 RESID 31 (P): CA 63.070 63.070 62.682 0.388 RESID 31 (P): CB 32.474 32.474 32.844 -0.370 RESID 32 (L): N 119.176 119.176 122.481 -3.305 RESID 32 (L): HA 3.997 3.997 4.002 -0.005 RESID 32 (L): C 178.347 178.347 178.241 0.106 RESID 32 (L): CA 55.241 55.241 55.486 -0.245 RESID 32 (L): CB 41.350 41.350 42.067 -0.717 RESID 32 (L): H 7.784 7.784 7.973 -0.189 RESID 33 (G): N 108.803 108.803 108.930 -0.127 RESID 33 (G): C 174.236 174.236 172.830 1.406 RESID 33 (G): CA 47.661 47.661 44.611 3.050 RESID 33 (G): H 8.650 8.650 8.021 0.629 RESID 34 (K): N 122.519 122.519 119.222 3.297 RESID 34 (K): HA 4.321 4.321 4.670 -0.349 RESID 34 (K): C 175.600 175.600 175.083 0.517 RESID 34 (K): CA 54.155 54.155 54.517 -0.362 RESID 34 (K): CB 34.504 34.504 34.475 0.029 RESID 34 (K): H 8.181 8.181 7.874 0.307 RESID 35 (L): N 120.853 120.853 121.296 -0.443 RESID 35 (L): HA 3.413 3.413 4.176 -0.763 RESID 35 (L): C 176.480 176.480 176.991 -0.511 RESID 35 (L): CA 57.784 57.784 55.688 2.096 RESID 35 (L): CB 42.114 42.114 42.513 -0.399 RESID 35 (L): H 8.257 8.257 8.240 0.017 RESID 36 (N): N 117.105 117.105 119.259 -2.154 RESID 36 (N): HA 4.224 4.224 4.342 -0.118 RESID 36 (N): C 174.567 174.567 174.018 0.549 RESID 36 (N): CA 55.874 55.874 55.115 0.759 RESID 36 (N): CB 37.437 37.437 36.758 0.680 RESID 36 (N): H 8.985 8.985 8.399 0.586 RESID 37 (N): N 118.952 118.952 116.837 2.115 RESID 37 (N): HA 4.906 4.906 5.194 -0.288 RESID 37 (N): CA 51.807 51.807 50.932 0.875 RESID 37 (N): CB 38.386 38.386 42.133 -3.748 RESID 37 (N): H 8.324 8.324 7.655 0.669 RESID 38 (P): HA 4.896 4.896 4.506 0.390 RESID 38 (P): C 174.716 174.716 175.585 -0.869 RESID 38 (P): CA 62.411 62.411 62.756 -0.345 RESID 38 (P): CB 31.320 31.320 30.761 0.559 RESID 39 (C): N 114.232 114.232 120.172 -5.940 RESID 39 (C): HA 4.964 4.964 4.895 0.069 RESID 39 (C): C 170.806 170.806 172.655 -1.849 RESID 39 (C): CA 53.759 53.759 56.464 -2.705 RESID 39 (C): CB 48.207 48.207 30.476 17.731 RESID 39 (C): H 7.165 7.165 7.902 -0.737 RESID 40 (E): N 117.461 117.461 119.910 -2.449 RESID 40 (E): HA 4.491 4.491 4.669 -0.178 RESID 40 (E): C 174.666 174.666 177.775 -3.109 RESID 40 (E): CA 54.967 54.967 54.690 0.277 RESID 40 (E): CB 34.744 34.744 32.696 2.048 RESID 40 (E): H 6.769 6.769 8.298 -1.529 RESID 41 (V): N 114.051 114.051 124.983 -10.932 RESID 41 (V): HA 4.286 4.286 3.907 0.379 RESID 41 (V): C 176.533 176.533 176.481 0.052 RESID 41 (V): CA 63.021 63.021 65.489 -2.468 RESID 41 (V): CB 33.696 33.696 32.017 1.679 RESID 41 (V): H 8.412 8.412 8.653 -0.241 RESID 42 (E): N 119.921 119.921 117.838 2.083 RESID 42 (E): HA 5.101 5.101 4.762 0.339 RESID 42 (E): CA 53.084 53.084 53.740 -0.656 RESID 42 (E): CB 31.691 31.691 31.122 0.569 RESID 42 (E): H 7.953 7.953 7.953 0.000 RESID 43 (P): HA 3.886 3.886 3.696 0.190 RESID 43 (P): C 175.662 175.662 176.138 -0.476 RESID 43 (P): CA 62.259 62.259 62.254 0.005 RESID 43 (P): CB 31.149 31.149 32.042 -0.893 RESID 44 (N): N 115.849 115.849 117.123 -1.274 RESID 44 (N): HA 4.619 4.619 4.504 0.115 RESID 44 (N): C 176.956 176.956 176.510 0.446 RESID 44 (N): CA 51.751 51.751 52.633 -0.882 RESID 44 (N): CB 37.966 37.966 38.496 -0.530 RESID 44 (N): H 8.075 8.075 7.868 0.207 RESID 45 (E): N 117.926 117.926 117.708 0.218 RESID 45 (E): HA 4.102 4.102 4.069 0.033 RESID 45 (E): C 176.477 176.477 176.789 -0.312 RESID 45 (E): CA 58.802 58.802 58.825 -0.023 RESID 45 (E): CB 28.686 28.686 29.293 -0.607 RESID 45 (E): H 9.216 9.216 8.732 0.484 RESID 46 (N): N 116.435 116.435 117.450 -1.015 RESID 46 (N): HA 4.880 4.880 4.830 0.050 RESID 46 (N): C 175.308 175.308 175.210 0.098 RESID 46 (N): CA 52.852 52.852 53.215 -0.363 RESID 46 (N): CB 39.520 39.520 38.916 0.604 RESID 46 (N): H 7.894 7.894 8.086 -0.192 RESID 47 (G): N 107.490 107.490 106.245 1.245 RESID 47 (G): C 172.910 172.910 173.065 -0.155 RESID 47 (G): CA 45.912 45.912 44.948 0.964 RESID 47 (G): H 8.197 8.197 7.856 0.341 RESID 48 (I): N 120.052 120.052 118.630 1.422 RESID 48 (I): HA 4.077 4.077 4.538 -0.461 RESID 48 (I): C 175.172 175.172 174.606 0.566 RESID 48 (I): CA 59.968 59.968 59.979 -0.011 RESID 48 (I): CB 38.918 38.918 40.305 -1.387 RESID 48 (I): H 7.396 7.396 7.339 0.057 RESID 49 (Y): N 129.078 129.078 122.884 6.194 RESID 49 (Y): HA 4.407 4.407 4.778 -0.371 RESID 49 (Y): C 174.986 174.986 176.217 -1.231 RESID 49 (Y): CA 59.733 59.733 58.001 1.732 RESID 49 (Y): CB 38.061 38.061 40.912 -2.851 RESID 49 (Y): H 8.852 8.852 9.049 -0.197 RESID 50 (S): N 119.729 119.729 114.343 5.386 RESID 50 (S): HA 4.516 4.516 4.435 0.081 RESID 50 (S): C 174.953 174.953 174.716 0.237 RESID 50 (S): CA 61.735 61.735 60.229 1.506 RESID 50 (S): CB 63.133 63.133 64.019 -0.886 RESID 50 (S): H 10.671 10.671 8.998 1.673 RESID 51 (Q): N 118.471 118.471 117.833 0.638 RESID 51 (Q): HA 4.010 4.010 4.169 -0.159 RESID 51 (Q): C 173.612 173.612 175.009 -1.397 RESID 51 (Q): CA 56.839 56.839 56.166 0.673 RESID 51 (Q): CB 32.892 32.892 29.838 3.054 RESID 51 (Q): H 10.268 10.268 8.392 1.876 RESID 52 (H): N 117.131 117.131 118.880 -1.749 RESID 52 (H): HA 4.616 4.616 4.617 -0.001 RESID 52 (H): C 172.078 172.078 174.238 -2.160 RESID 52 (H): CA 53.582 53.582 57.368 -3.786 RESID 52 (H): CB 34.138 34.138 30.917 3.221 RESID 52 (H): H 8.370 8.370 7.766 0.604 RESID 53 (C): N 112.231 112.231 118.117 -5.886 RESID 53 (C): HA 4.416 4.416 4.546 -0.130 RESID 53 (C): CA 51.710 51.710 56.418 -4.708 RESID 53 (C): CB 39.673 39.673 29.178 10.495 RESID 53 (C): H 7.636 7.636 8.741 -1.105 RESID 54 (P): HA 5.002 5.002 4.339 0.663 RESID 54 (P): C 174.863 174.863 176.543 -1.680 RESID 54 (P): CA 63.476 63.476 62.201 1.275 RESID 54 (P): CB 32.414 32.414 32.441 -0.027 RESID 55 (C): N 116.464 116.464 117.987 -1.523 RESID 55 (C): HA 4.154 4.154 4.407 -0.253 RESID 55 (C): C 175.032 175.032 176.060 -1.028 RESID 55 (C): CA 56.052 56.052 61.289 -5.237 RESID 55 (C): CB 43.487 43.487 26.258 17.229 RESID 55 (C): H 8.571 8.571 8.750 -0.179 RESID 56 (G): N 107.523 107.523 112.537 -5.014 RESID 56 (G): C 171.606 171.606 173.399 -1.793 RESID 56 (G): CA 44.069 44.069 45.419 -1.350 RESID 56 (G): H 8.812 8.812 8.626 0.186 RESID 57 (E): N 116.413 116.413 119.581 -3.168 RESID 57 (E): HA 3.978 3.978 4.477 -0.499 RESID 57 (E): C 177.505 177.505 176.409 1.096 RESID 57 (E): CA 57.907 57.907 55.488 2.419 RESID 57 (E): CB 29.787 29.787 29.609 0.178 RESID 57 (E): H 8.151 8.151 7.966 0.185 RESID 58 (G): N 111.817 111.817 108.433 3.384 RESID 58 (G): C 173.733 173.733 173.067 0.666 RESID 58 (G): CA 45.303 45.303 45.187 0.116 RESID 58 (G): H 8.888 8.888 8.219 0.669 RESID 59 (L): N 119.973 119.973 118.887 1.086 RESID 59 (L): HA 4.964 4.964 4.651 0.313 RESID 59 (L): C 175.593 175.593 176.012 -0.419 RESID 59 (L): CA 53.205 53.205 53.241 -0.036 RESID 59 (L): CB 45.805 45.805 44.218 1.587 RESID 59 (L): H 7.649 7.649 7.706 -0.057 RESID 60 (S): N 114.284 114.284 115.409 -1.125 RESID 60 (S): HA 4.684 4.684 4.564 0.120 RESID 60 (S): C 174.283 174.283 173.662 0.621 RESID 60 (S): CA 56.657 56.657 57.169 -0.512 RESID 60 (S): CB 65.563 65.563 64.994 0.569 RESID 60 (S): H 9.224 9.224 8.268 0.956 RESID 61 (C): N 128.535 128.535 126.630 1.905 RESID 61 (C): HA 4.667 4.667 4.474 0.193 RESID 61 (C): C 173.159 173.159 175.258 -2.099 RESID 61 (C): CA 56.023 56.023 59.957 -3.934 RESID 61 (C): CB 36.957 36.957 25.468 11.489 RESID 61 (C): H 8.974 8.974 8.848 0.126 RESID 62 (T): N 127.057 127.057 121.734 5.323 RESID 62 (T): HA 4.398 4.398 4.611 -0.213 RESID 62 (T): C 172.225 172.225 172.946 -0.721 RESID 62 (T): CA 61.913 61.913 60.790 1.123 RESID 62 (T): CB 71.935 71.935 71.841 0.094 RESID 62 (T): H 8.511 8.511 8.982 -0.471 RESID 63 (K): N 126.629 126.629 128.851 -2.222 RESID 63 (K): HA 4.653 4.653 4.175 0.478 RESID 63 (K): C 176.687 176.687 176.404 0.283 RESID 63 (K): CA 57.197 57.197 57.520 -0.324 RESID 63 (K): CB 31.865 31.865 32.370 -0.505 RESID 63 (K): H 8.703 8.703 8.809 -0.106 RESID 64 (V): N 121.648 121.648 122.636 -0.988 RESID 64 (V): HA 4.553 4.553 4.504 0.049 RESID 64 (V): C 175.765 175.765 175.424 0.341 RESID 64 (V): CA 60.679 60.679 61.416 -0.737 RESID 64 (V): CB 32.739 32.739 33.411 -0.673 RESID 64 (V): H 8.970 8.970 8.393 0.577 RESID 65 (G): N 109.277 109.277 109.425 -0.148 RESID 65 (G): C 171.482 171.482 172.336 -0.854 RESID 65 (G): CA 44.999 44.999 44.746 0.253 RESID 65 (G): H 7.676 7.676 7.702 -0.026 RESID 66 (E): N 118.752 118.752 117.583 1.169 RESID 66 (E): HA 4.871 4.871 4.653 0.218 RESID 66 (E): CA 53.395 53.395 54.490 -1.095 RESID 66 (E): CB 30.503 30.503 30.713 -0.210 RESID 66 (E): H 8.567 8.567 8.310 0.257 RESID 67 (P): HA 4.981 4.981 4.373 0.608 RESID 67 (P): C 176.621 176.621 176.867 -0.246 RESID 67 (P): CA 62.823 62.823 64.515 -1.692 RESID 67 (P): CB 33.399 33.399 32.009 1.390 RESID 68 (N): N 121.782 121.782 115.561 6.221 RESID 68 (N): HA 4.463 4.463 4.759 -0.296 RESID 68 (N): C 173.209 173.209 174.388 -1.179 RESID 68 (N): CA 54.001 54.001 52.419 1.582 RESID 68 (N): CB 38.618 38.618 38.499 0.119 RESID 68 (N): H 8.463 8.463 8.193 0.270 RESID 69 (K): N 120.130 120.130 122.985 -2.855 RESID 69 (K): HA 4.258 4.258 4.366 -0.108 RESID 69 (K): C 174.142 174.142 174.794 -0.652 RESID 69 (K): CA 56.249 56.249 55.897 0.352 RESID 69 (K): CB 32.283 32.283 31.403 0.880 RESID 69 (K): H 7.919 7.919 7.995 -0.076 RESID 70 (L): N 128.061 128.061 124.700 3.361 RESID 70 (L): HA 5.061 5.061 4.680 0.381 RESID 70 (L): C 178.321 178.321 176.684 1.637 RESID 70 (L): CA 53.932 53.932 55.165 -1.233 RESID 70 (L): CB 43.034 43.034 43.359 -0.325 RESID 70 (L): H 8.124 8.124 7.772 0.352 RESID 71 (R): N 122.594 122.594 118.514 4.080 RESID 71 (R): HA 5.014 5.014 4.971 0.043 RESID 71 (R): C 176.757 176.757 174.847 1.910 RESID 71 (R): CA 53.604 53.604 54.515 -0.911 RESID 71 (R): CB 35.827 35.827 35.320 0.507 RESID 71 (R): H 9.143 9.143 8.976 0.167 RESID 72 (C): N 119.113 119.113 119.526 -0.413 RESID 72 (C): HA 5.013 5.013 4.629 0.384 RESID 72 (C): C 175.776 175.776 174.066 1.710 RESID 72 (C): CA 54.978 54.978 60.264 -5.286 RESID 72 (C): CB 40.923 40.923 27.482 13.441 RESID 72 (C): H 8.512 8.512 8.487 0.025 RESID 73 (Q): N 125.642 125.642 123.600 2.042 RESID 73 (Q): HA 4.736 4.736 4.413 0.323 RESID 73 (Q): C 174.367 174.367 174.294 0.073 RESID 73 (Q): CA 54.148 54.148 54.564 -0.416 RESID 73 (Q): CB 33.236 33.236 31.835 1.401 RESID 73 (Q): H 9.228 9.228 8.180 1.048 RESID 74 (E): N 121.726 121.726 127.165 -5.439 RESID 74 (E): HA 4.293 4.293 4.253 0.040 RESID 74 (E): C 176.630 176.630 176.762 -0.132 RESID 74 (E): CA 57.708 57.708 57.585 0.123 RESID 74 (E): CB 30.034 30.034 29.294 0.740 RESID 74 (E): H 8.949 8.949 8.667 0.282 RESID 75 (E): N 123.739 123.739 125.569 -1.830 RESID 75 (E): HA 4.261 4.261 4.246 0.015 RESID 75 (E): C 175.368 175.368 176.631 -1.263 RESID 75 (E): CA 56.714 56.714 56.728 -0.014 RESID 75 (E): CB 30.493 30.493 30.608 -0.115 RESID 75 (E): H 8.240 8.240 7.963 0.277 N HA C CA CB H RESID 3 (T): -2.699 -0.136 ----- -0.887 0.686 -0.318 RESID 4 (C): -2.097 0.328 0.837 -5.797 8.700 0.398 RESID 5 (G): 7.685 ----- 0.210 2.288 ----- 0.964 RESID 6 (G): -1.466 ----- -0.290 0.034 ----- 0.166 RESID 7 (K): -0.057 0.039 -0.021 -1.296 -0.999 -0.113 RESID 8 (Q): 0.572 -0.539 0.953 0.002 -1.261 0.104 RESID 9 (C): 2.071 0.275 2.491 -5.913 5.796 0.072 RESID 10 (K): 0.066 0.045 ----- 0.008 -0.730 0.282 RESID 11 (P): ----- -0.020 -0.864 1.173 -0.416 ----- RESID 12 (N): 2.394 0.059 1.445 -0.326 -0.930 -0.024 RESID 13 (S): 2.570 0.248 -1.916 0.990 1.146 0.254 RESID 14 (C): 0.502 0.333 ----- -0.637 12.462 1.655 RESID 15 (C): -3.235 0.344 ----- ----- 12.226 0.017 RESID 16 (V): 2.674 -0.193 1.435 -0.519 -0.050 -0.282 RESID 17 (Q): 0.094 -0.349 0.026 1.294 -0.511 0.150 RESID 18 (N): -1.776 0.067 0.834 -0.121 -0.875 -0.041 RESID 19 (S): 1.940 0.090 0.573 -1.216 0.274 0.540 RESID 20 (H): -3.092 0.024 -0.190 -0.068 -0.387 -0.188 RESID 21 (G): 4.596 ----- -0.802 0.325 ----- -0.013 RESID 22 (K): 0.202 0.101 -0.362 -0.123 -0.015 -0.008 RESID 23 (G): 3.438 ----- 0.027 0.261 ----- -0.209 RESID 24 (K): -1.272 -0.157 0.921 1.601 -0.039 0.196 RESID 25 (D): -3.553 0.224 -0.062 -0.823 2.020 -0.454 RESID 26 (S): -3.068 -0.077 ----- 0.926 -1.139 0.305 RESID 27 (P): ----- 0.248 -0.532 0.302 -0.080 ----- RESID 28 (R): 1.316 -0.033 0.309 -0.197 -0.740 0.233 RESID 29 (C): 1.990 -0.429 0.623 0.539 13.840 -0.333 RESID 30 (H): 2.485 -0.056 ----- 0.328 2.503 0.858 RESID 31 (P): ----- 0.381 1.212 0.388 -0.370 ----- RESID 32 (L): -3.305 -0.005 0.106 -0.245 -0.717 -0.189 RESID 33 (G): -0.127 ----- 1.406 3.050 ----- 0.629 RESID 34 (K): 3.297 -0.349 0.517 -0.362 0.029 0.307 RESID 35 (L): -0.443 -0.763 -0.511 2.096 -0.399 0.017 RESID 36 (N): -2.154 -0.118 0.549 0.759 0.680 0.586 RESID 37 (N): 2.115 -0.288 ----- 0.875 -3.748 0.669 RESID 38 (P): ----- 0.390 -0.869 -0.345 0.559 ----- RESID 39 (C): -5.940 0.069 -1.849 -2.705 17.731 -0.737 RESID 40 (E): -2.449 -0.178 -3.109 0.277 2.048 -1.529 RESID 41 (V): -10.932 0.379 0.052 -2.468 1.679 -0.241 RESID 42 (E): 2.083 0.339 ----- -0.656 0.569 0.000 RESID 43 (P): ----- 0.190 -0.476 0.005 -0.893 ----- RESID 44 (N): -1.274 0.115 0.446 -0.882 -0.530 0.207 RESID 45 (E): 0.218 0.033 -0.312 -0.023 -0.607 0.484 RESID 46 (N): -1.015 0.050 0.098 -0.363 0.604 -0.192 RESID 47 (G): 1.245 ----- -0.155 0.964 ----- 0.341 RESID 48 (I): 1.422 -0.461 0.566 -0.011 -1.387 0.057 RESID 49 (Y): 6.194 -0.371 -1.231 1.732 -2.851 -0.197 RESID 50 (S): 5.386 0.081 0.237 1.506 -0.886 1.673 RESID 51 (Q): 0.638 -0.159 -1.397 0.673 3.054 1.876 RESID 52 (H): -1.749 -0.001 -2.160 -3.786 3.221 0.604 RESID 53 (C): -5.886 -0.130 ----- -4.708 10.495 -1.105 RESID 54 (P): ----- 0.663 -1.680 1.275 -0.027 ----- RESID 55 (C): -1.523 -0.253 -1.028 -5.237 17.229 -0.179 RESID 56 (G): -5.014 ----- -1.793 -1.350 ----- 0.186 RESID 57 (E): -3.168 -0.499 1.096 2.419 0.178 0.185 RESID 58 (G): 3.384 ----- 0.666 0.116 ----- 0.669 RESID 59 (L): 1.086 0.313 -0.419 -0.036 1.587 -0.057 RESID 60 (S): -1.125 0.120 0.621 -0.512 0.569 0.956 RESID 61 (C): 1.905 0.193 -2.099 -3.934 11.489 0.126 RESID 62 (T): 5.323 -0.213 -0.721 1.123 0.094 -0.471 RESID 63 (K): -2.222 0.478 0.283 -0.324 -0.505 -0.106 RESID 64 (V): -0.988 0.049 0.341 -0.737 -0.673 0.577 RESID 65 (G): -0.148 ----- -0.854 0.253 ----- -0.026 RESID 66 (E): 1.169 0.218 ----- -1.095 -0.210 0.257 RESID 67 (P): ----- 0.608 -0.246 -1.692 1.390 ----- RESID 68 (N): 6.221 -0.296 -1.179 1.582 0.119 0.270 RESID 69 (K): -2.855 -0.108 -0.652 0.352 0.880 -0.076 RESID 70 (L): 3.361 0.381 1.637 -1.233 -0.325 0.352 RESID 71 (R): 4.080 0.043 1.910 -0.911 0.507 0.167 RESID 72 (C): -0.413 0.384 1.710 -5.286 13.441 0.025 RESID 73 (Q): 2.042 0.323 0.073 -0.416 1.401 1.048 RESID 74 (E): -5.439 0.040 -0.132 0.123 0.740 0.282 RESID 75 (E): -1.830 0.015 -1.263 -0.014 -0.115 0.277 DATA CS_STAT_INFO N RMS: 3.242 ppm Count: 67 Average Difference: -0.039 +/- 3.266 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 83 Average Difference: -0.053 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 1.087 ppm Count: 64 Average Difference: 0.089 +/- 1.092 ppm DATA CS_STAT_INFO CA RMS: 1.862 ppm Count: 73 Average Difference: 0.389 +/- 1.833 ppm DATA CS_STAT_INFO CB RMS: 5.155 ppm Count: 65 Average Difference: -1.991 +/- 4.792 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 67 Average Difference: -0.178 +/- 0.550 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.677 121.677 123.836 -2.159 RESID 2 (V): HA 4.295 4.295 4.221 0.075 RESID 2 (V): C 174.704 174.704 175.280 -0.576 RESID 2 (V): CA 62.162 62.162 62.513 -0.351 RESID 2 (V): CB 33.868 33.868 32.279 1.589 RESID 2 (V): H 8.624 8.624 8.704 -0.080 RESID 3 (T): N 119.822 119.822 122.778 -2.956 RESID 3 (T): HA 4.795 4.795 4.996 -0.201 RESID 3 (T): CA 61.046 61.046 61.824 -0.777 RESID 3 (T): CB 70.494 70.494 69.636 0.858 RESID 3 (T): H 8.231 8.231 8.519 -0.288 RESID 4 (C): N 122.836 122.836 123.269 -0.433 RESID 4 (C): HA 4.966 4.966 4.663 0.303 RESID 4 (C): C 175.697 175.697 175.396 0.301 RESID 4 (C): CA 52.870 52.870 57.952 -5.082 RESID 4 (C): CB 38.872 38.872 30.824 8.048 RESID 4 (C): H 8.892 8.892 9.031 -0.139 RESID 5 (G): N 118.846 118.846 111.036 7.810 RESID 5 (G): C 175.371 175.371 175.228 0.143 RESID 5 (G): CA 47.335 47.335 45.664 1.671 RESID 5 (G): H 9.717 9.717 8.885 0.832 RESID 6 (G): N 105.079 105.079 105.814 -0.735 RESID 6 (G): C 173.435 173.435 173.986 -0.551 RESID 6 (G): CA 44.893 44.893 45.318 -0.425 RESID 6 (G): H 8.486 8.486 8.562 -0.076 RESID 7 (K): N 119.945 119.945 119.774 0.171 RESID 7 (K): HA 4.595 4.595 4.568 0.027 RESID 7 (K): C 174.892 174.892 174.814 0.078 RESID 7 (K): CA 54.257 54.257 55.345 -1.088 RESID 7 (K): CB 34.235 34.235 35.669 -1.434 RESID 7 (K): H 7.443 7.443 7.706 -0.263 RESID 8 (Q): N 122.168 122.168 120.301 1.867 RESID 8 (Q): HA 4.425 4.425 5.088 -0.663 RESID 8 (Q): C 176.520 176.520 175.477 1.043 RESID 8 (Q): CA 55.891 55.891 55.908 -0.017 RESID 8 (Q): CB 29.176 29.176 30.645 -1.469 RESID 8 (Q): H 8.640 8.640 8.386 0.254 RESID 9 (C): N 124.437 124.437 120.526 3.911 RESID 9 (C): HA 4.948 4.948 4.727 0.221 RESID 9 (C): C 176.331 176.331 173.933 2.398 RESID 9 (C): CA 52.336 52.336 58.184 -5.848 RESID 9 (C): CB 36.773 36.773 31.745 5.028 RESID 9 (C): H 8.758 8.758 8.912 -0.154 RESID 10 (K): N 122.375 122.375 122.299 0.076 RESID 10 (K): HA 4.419 4.419 4.344 0.075 RESID 10 (K): CA 55.861 55.861 56.030 -0.169 RESID 10 (K): CB 30.876 30.876 31.946 -1.070 RESID 10 (K): H 8.878 8.878 8.626 0.252 RESID 11 (P): HA 4.346 4.346 4.333 0.013 RESID 11 (P): C 175.600 175.600 176.882 -1.282 RESID 11 (P): CA 64.060 64.060 63.269 0.791 RESID 11 (P): CB 32.059 32.059 32.371 -0.312 RESID 12 (N): N 116.452 116.452 114.535 1.917 RESID 12 (N): HA 4.375 4.375 4.413 -0.038 RESID 12 (N): C 174.843 174.843 173.497 1.346 RESID 12 (N): CA 54.064 54.064 54.358 -0.294 RESID 12 (N): CB 36.825 36.825 37.705 -0.880 RESID 12 (N): H 8.740 8.740 8.740 0.000 RESID 13 (S): N 114.112 114.112 110.033 4.079 RESID 13 (S): HA 5.534 5.534 5.361 0.173 RESID 13 (S): C 171.947 171.947 174.144 -2.197 RESID 13 (S): CA 58.262 58.262 56.462 1.800 RESID 13 (S): CB 67.397 67.397 66.213 1.184 RESID 13 (S): H 7.941 7.941 7.596 0.345 RESID 14 (C): N 120.894 120.894 119.818 1.076 RESID 14 (C): HA 5.126 5.126 4.868 0.258 RESID 14 (C): CA 56.032 56.032 56.860 -0.828 RESID 14 (C): CB 42.371 42.371 30.071 12.300 RESID 14 (C): H 9.868 9.868 8.203 1.665 RESID 15 (C): N 118.121 118.121 121.195 -3.074 RESID 15 (C): HA 5.528 5.528 5.136 0.392 RESID 15 (C): CB 38.295 38.295 26.077 12.218 RESID 15 (C): H 8.957 8.957 8.988 -0.031 RESID 16 (V): N 120.961 120.961 119.288 1.673 RESID 16 (V): HA 4.854 4.854 4.856 -0.002 RESID 16 (V): C 175.555 175.555 174.217 1.338 RESID 16 (V): CA 58.847 58.847 59.875 -1.028 RESID 16 (V): CB 34.657 34.657 34.702 -0.045 RESID 16 (V): H 8.926 8.926 9.104 -0.178 RESID 17 (Q): N 121.824 121.824 125.250 -3.426 RESID 17 (Q): HA 4.150 4.150 4.385 -0.235 RESID 17 (Q): C 174.889 174.889 174.807 0.082 RESID 17 (Q): CA 56.677 56.677 55.833 0.844 RESID 17 (Q): CB 30.632 30.632 29.971 0.660 RESID 17 (Q): H 8.310 8.310 8.269 0.041 RESID 18 (N): N 120.596 120.596 122.746 -2.150 RESID 18 (N): HA 4.677 4.677 4.930 -0.253 RESID 18 (N): C 175.315 175.315 174.199 1.116 RESID 18 (N): CA 53.349 53.349 52.612 0.737 RESID 18 (N): CB 39.089 39.089 39.351 -0.262 RESID 18 (N): H 8.668 8.668 8.522 0.146 RESID 19 (S): N 116.881 116.881 114.129 2.752 RESID 19 (S): HA 4.374 4.374 4.447 -0.073 RESID 19 (S): C 174.661 174.661 174.957 -0.296 RESID 19 (S): CA 58.809 58.809 58.188 0.621 RESID 19 (S): CB 63.800 63.800 63.986 -0.186 RESID 19 (S): H 8.444 8.444 7.776 0.668 RESID 20 (H): N 120.164 120.164 125.391 -5.227 RESID 20 (H): HA 4.688 4.688 4.528 0.160 RESID 20 (H): C 175.089 175.089 176.024 -0.935 RESID 20 (H): CA 55.800 55.800 56.026 -0.226 RESID 20 (H): CB 29.470 29.470 30.157 -0.687 RESID 20 (H): H 8.506 8.506 9.049 -0.543 RESID 21 (G): N 109.894 109.894 107.491 2.403 RESID 21 (G): C 174.060 174.060 174.277 -0.217 RESID 21 (G): CA 45.429 45.429 44.987 0.442 RESID 21 (G): H 8.294 8.294 8.658 -0.364 RESID 22 (K): N 120.838 120.838 121.091 -0.253 RESID 22 (K): HA 4.308 4.308 4.455 -0.147 RESID 22 (K): C 177.137 177.137 177.224 -0.087 RESID 22 (K): CA 56.371 56.371 54.149 2.222 RESID 22 (K): CB 32.558 32.558 32.282 0.276 RESID 22 (K): H 8.325 8.325 8.343 -0.018 RESID 23 (G): N 110.032 110.032 107.322 2.710 RESID 23 (G): C 173.966 173.966 174.278 -0.312 RESID 23 (G): CA 45.213 45.213 45.283 -0.070 RESID 23 (G): H 8.400 8.400 7.964 0.436 RESID 24 (K): N 120.590 120.590 122.176 -1.586 RESID 24 (K): HA 4.360 4.360 4.575 -0.215 RESID 24 (K): C 176.125 176.125 175.132 0.993 RESID 24 (K): CA 56.047 56.047 55.366 0.681 RESID 24 (K): CB 32.997 32.997 32.918 0.079 RESID 24 (K): H 8.150 8.150 7.825 0.325 RESID 25 (D): N 121.857 121.857 122.695 -0.838 RESID 25 (D): HA 4.689 4.689 4.567 0.122 RESID 25 (D): C 175.782 175.782 175.473 0.309 RESID 25 (D): CA 54.024 54.024 54.290 -0.266 RESID 25 (D): CB 41.872 41.872 41.324 0.548 RESID 25 (D): H 8.348 8.348 8.513 -0.165 RESID 26 (S): N 116.768 116.768 118.549 -1.781 RESID 26 (S): HA 4.754 4.754 4.802 -0.048 RESID 26 (S): CA 56.681 56.681 54.612 2.069 RESID 26 (S): CB 63.435 63.435 64.350 -0.915 RESID 26 (S): H 8.332 8.332 8.337 -0.005 RESID 27 (P): HA 4.758 4.758 4.680 0.078 RESID 27 (P): C 175.545 175.545 175.695 -0.150 RESID 27 (P): CA 63.071 63.071 62.932 0.139 RESID 27 (P): CB 32.542 32.542 32.730 -0.188 RESID 28 (R): N 119.387 119.387 117.784 1.603 RESID 28 (R): HA 4.750 4.750 4.793 -0.043 RESID 28 (R): C 175.084 175.084 174.618 0.466 RESID 28 (R): CA 54.233 54.233 54.517 -0.284 RESID 28 (R): CB 34.066 34.066 35.011 -0.945 RESID 28 (R): H 8.981 8.981 8.830 0.151 RESID 29 (C): N 121.336 121.336 118.907 2.429 RESID 29 (C): HA 5.105 5.105 5.520 -0.415 RESID 29 (C): C 175.530 175.530 174.901 0.629 RESID 29 (C): CA 56.220 56.220 55.660 0.560 RESID 29 (C): CB 41.115 41.115 27.351 13.764 RESID 29 (C): H 8.552 8.552 8.863 -0.311 RESID 30 (H): N 126.593 126.593 123.868 2.725 RESID 30 (H): HA 5.024 5.024 5.100 -0.076 RESID 30 (H): CA 54.056 54.056 53.702 0.354 RESID 30 (H): CB 34.719 34.719 32.156 2.563 RESID 30 (H): H 9.596 9.596 8.733 0.863 RESID 31 (P): HA 4.761 4.761 4.554 0.207 RESID 31 (P): C 177.727 177.727 176.455 1.272 RESID 31 (P): CA 63.070 63.070 62.700 0.370 RESID 31 (P): CB 32.474 32.474 32.871 -0.397 RESID 32 (L): N 119.176 119.176 122.130 -2.954 RESID 32 (L): HA 3.997 3.997 4.015 -0.018 RESID 32 (L): C 178.347 178.347 178.216 0.131 RESID 32 (L): CA 55.241 55.241 55.441 -0.200 RESID 32 (L): CB 41.350 41.350 42.067 -0.717 RESID 32 (L): H 7.784 7.784 7.951 -0.167 RESID 33 (G): N 108.803 108.803 109.246 -0.443 RESID 33 (G): C 174.236 174.236 172.854 1.382 RESID 33 (G): CA 47.661 47.661 44.940 2.721 RESID 33 (G): H 8.650 8.650 8.125 0.525 RESID 34 (K): N 122.519 122.519 119.078 3.441 RESID 34 (K): HA 4.321 4.321 4.631 -0.310 RESID 34 (K): C 175.600 175.600 175.513 0.087 RESID 34 (K): CA 54.155 54.155 54.411 -0.256 RESID 34 (K): CB 34.504 34.504 34.712 -0.208 RESID 34 (K): H 8.181 8.181 7.918 0.263 RESID 35 (L): N 120.853 120.853 120.848 0.005 RESID 35 (L): HA 3.413 3.413 4.253 -0.840 RESID 35 (L): C 176.480 176.480 176.929 -0.449 RESID 35 (L): CA 57.784 57.784 55.292 2.492 RESID 35 (L): CB 42.114 42.114 42.610 -0.496 RESID 35 (L): H 8.257 8.257 8.293 -0.036 RESID 36 (N): N 117.105 117.105 118.906 -1.801 RESID 36 (N): HA 4.224 4.224 4.269 -0.045 RESID 36 (N): C 174.567 174.567 173.766 0.801 RESID 36 (N): CA 55.874 55.874 54.696 1.178 RESID 36 (N): CB 37.437 37.437 36.879 0.558 RESID 36 (N): H 8.985 8.985 8.537 0.448 RESID 37 (N): N 118.952 118.952 116.847 2.105 RESID 37 (N): HA 4.906 4.906 5.213 -0.307 RESID 37 (N): CA 51.807 51.807 51.184 0.623 RESID 37 (N): CB 38.386 38.386 41.524 -3.138 RESID 37 (N): H 8.324 8.324 7.634 0.690 RESID 38 (P): HA 4.896 4.896 4.428 0.468 RESID 38 (P): C 174.716 174.716 175.289 -0.573 RESID 38 (P): CA 62.411 62.411 62.710 -0.299 RESID 38 (P): CB 31.320 31.320 30.758 0.562 RESID 39 (C): N 114.232 114.232 119.012 -4.780 RESID 39 (C): HA 4.964 4.964 4.955 0.009 RESID 39 (C): C 170.806 170.806 172.812 -2.006 RESID 39 (C): CA 53.759 53.759 55.895 -2.136 RESID 39 (C): CB 48.207 48.207 30.674 17.532 RESID 39 (C): H 7.165 7.165 7.708 -0.543 RESID 40 (E): N 117.461 117.461 120.679 -3.218 RESID 40 (E): HA 4.491 4.491 4.662 -0.171 RESID 40 (E): C 174.666 174.666 176.815 -2.149 RESID 40 (E): CA 54.967 54.967 54.820 0.147 RESID 40 (E): CB 34.744 34.744 33.077 1.667 RESID 40 (E): H 6.769 6.769 8.449 -1.680 RESID 41 (V): N 114.051 114.051 123.966 -9.915 RESID 41 (V): HA 4.286 4.286 3.894 0.392 RESID 41 (V): C 176.533 176.533 176.302 0.231 RESID 41 (V): CA 63.021 63.021 65.353 -2.333 RESID 41 (V): CB 33.696 33.696 32.152 1.544 RESID 41 (V): H 8.412 8.412 8.600 -0.188 RESID 42 (E): N 119.921 119.921 116.781 3.140 RESID 42 (E): HA 5.101 5.101 4.789 0.312 RESID 42 (E): CA 53.084 53.084 53.336 -0.252 RESID 42 (E): CB 31.691 31.691 31.867 -0.176 RESID 42 (E): H 7.953 7.953 8.132 -0.179 RESID 43 (P): HA 3.886 3.886 3.711 0.175 RESID 43 (P): C 175.662 175.662 176.101 -0.439 RESID 43 (P): CA 62.259 62.259 62.288 -0.028 RESID 43 (P): CB 31.149 31.149 32.047 -0.898 RESID 44 (N): N 115.849 115.849 117.041 -1.192 RESID 44 (N): HA 4.619 4.619 4.504 0.115 RESID 44 (N): C 176.956 176.956 176.567 0.389 RESID 44 (N): CA 51.751 51.751 52.594 -0.843 RESID 44 (N): CB 37.966 37.966 38.446 -0.480 RESID 44 (N): H 8.075 8.075 7.855 0.220 RESID 45 (E): N 117.926 117.926 117.504 0.422 RESID 45 (E): HA 4.102 4.102 4.065 0.037 RESID 45 (E): C 176.477 176.477 176.434 0.043 RESID 45 (E): CA 58.802 58.802 58.813 -0.011 RESID 45 (E): CB 28.686 28.686 29.364 -0.678 RESID 45 (E): H 9.216 9.216 8.700 0.516 RESID 46 (N): N 116.435 116.435 117.618 -1.183 RESID 46 (N): HA 4.880 4.880 4.793 0.087 RESID 46 (N): C 175.308 175.308 175.271 0.037 RESID 46 (N): CA 52.852 52.852 53.559 -0.706 RESID 46 (N): CB 39.520 39.520 38.748 0.772 RESID 46 (N): H 7.894 7.894 8.066 -0.172 RESID 47 (G): N 107.490 107.490 106.692 0.798 RESID 47 (G): C 172.910 172.910 172.933 -0.023 RESID 47 (G): CA 45.912 45.912 44.951 0.961 RESID 47 (G): H 8.197 8.197 7.832 0.365 RESID 48 (I): N 120.052 120.052 118.622 1.430 RESID 48 (I): HA 4.077 4.077 4.488 -0.411 RESID 48 (I): C 175.172 175.172 174.567 0.605 RESID 48 (I): CA 59.968 59.968 59.965 0.003 RESID 48 (I): CB 38.918 38.918 40.309 -1.391 RESID 48 (I): H 7.396 7.396 7.330 0.066 RESID 49 (Y): N 129.078 129.078 122.706 6.372 RESID 49 (Y): HA 4.407 4.407 4.699 -0.292 RESID 49 (Y): C 174.986 174.986 176.233 -1.247 RESID 49 (Y): CA 59.733 59.733 58.024 1.709 RESID 49 (Y): CB 38.061 38.061 40.933 -2.872 RESID 49 (Y): H 8.852 8.852 9.092 -0.240 RESID 50 (S): N 119.729 119.729 114.881 4.848 RESID 50 (S): HA 4.516 4.516 4.478 0.038 RESID 50 (S): C 174.953 174.953 175.171 -0.218 RESID 50 (S): CA 61.735 61.735 60.408 1.327 RESID 50 (S): CB 63.133 63.133 64.055 -0.922 RESID 50 (S): H 10.671 10.671 8.811 1.860 RESID 51 (Q): N 118.471 118.471 117.468 1.003 RESID 51 (Q): HA 4.010 4.010 4.237 -0.227 RESID 51 (Q): C 173.612 173.612 175.754 -2.142 RESID 51 (Q): CA 56.839 56.839 56.167 0.672 RESID 51 (Q): CB 32.892 32.892 29.957 2.935 RESID 51 (Q): H 10.268 10.268 7.926 2.342 RESID 52 (H): N 117.131 117.131 116.498 0.633 RESID 52 (H): HA 4.616 4.616 4.608 0.008 RESID 52 (H): C 172.078 172.078 174.138 -2.060 RESID 52 (H): CA 53.582 53.582 56.324 -2.742 RESID 52 (H): CB 34.138 34.138 30.762 3.376 RESID 52 (H): H 8.370 8.370 7.622 0.748 RESID 53 (C): N 112.231 112.231 118.807 -6.576 RESID 53 (C): HA 4.416 4.416 4.495 -0.079 RESID 53 (C): CA 51.710 51.710 56.607 -4.897 RESID 53 (C): CB 39.673 39.673 28.992 10.681 RESID 53 (C): H 7.636 7.636 8.823 -1.187 RESID 54 (P): HA 5.002 5.002 4.425 0.577 RESID 54 (P): C 174.863 174.863 176.560 -1.697 RESID 54 (P): CA 63.476 63.476 62.218 1.258 RESID 54 (P): CB 32.414 32.414 32.445 -0.031 RESID 55 (C): N 116.464 116.464 118.062 -1.598 RESID 55 (C): HA 4.154 4.154 4.413 -0.259 RESID 55 (C): C 175.032 175.032 176.060 -1.028 RESID 55 (C): CA 56.052 56.052 61.303 -5.251 RESID 55 (C): CB 43.487 43.487 26.182 17.305 RESID 55 (C): H 8.571 8.571 8.765 -0.195 RESID 56 (G): N 107.523 107.523 112.105 -4.582 RESID 56 (G): C 171.606 171.606 173.645 -2.039 RESID 56 (G): CA 44.069 44.069 45.478 -1.409 RESID 56 (G): H 8.812 8.812 8.653 0.159 RESID 57 (E): N 116.413 116.413 119.323 -2.910 RESID 57 (E): HA 3.978 3.978 4.508 -0.530 RESID 57 (E): C 177.505 177.505 176.495 1.010 RESID 57 (E): CA 57.907 57.907 55.606 2.301 RESID 57 (E): CB 29.787 29.787 29.573 0.214 RESID 57 (E): H 8.151 8.151 7.995 0.156 RESID 58 (G): N 111.817 111.817 108.572 3.245 RESID 58 (G): C 173.733 173.733 173.182 0.551 RESID 58 (G): CA 45.303 45.303 45.168 0.135 RESID 58 (G): H 8.888 8.888 8.244 0.644 RESID 59 (L): N 119.973 119.973 119.245 0.728 RESID 59 (L): HA 4.964 4.964 4.610 0.354 RESID 59 (L): C 175.593 175.593 175.913 -0.320 RESID 59 (L): CA 53.205 53.205 53.337 -0.132 RESID 59 (L): CB 45.805 45.805 44.089 1.716 RESID 59 (L): H 7.649 7.649 7.741 -0.092 RESID 60 (S): N 114.284 114.284 115.059 -0.775 RESID 60 (S): HA 4.684 4.684 4.559 0.125 RESID 60 (S): C 174.283 174.283 173.690 0.593 RESID 60 (S): CA 56.657 56.657 57.092 -0.435 RESID 60 (S): CB 65.563 65.563 64.742 0.821 RESID 60 (S): H 9.224 9.224 8.282 0.942 RESID 61 (C): N 128.535 128.535 127.152 1.383 RESID 61 (C): HA 4.667 4.667 4.508 0.159 RESID 61 (C): C 173.159 173.159 175.280 -2.121 RESID 61 (C): CA 56.023 56.023 59.891 -3.868 RESID 61 (C): CB 36.957 36.957 25.649 11.308 RESID 61 (C): H 8.974 8.974 8.864 0.110 RESID 62 (T): N 127.057 127.057 121.659 5.398 RESID 62 (T): HA 4.398 4.398 4.621 -0.223 RESID 62 (T): C 172.225 172.225 173.183 -0.958 RESID 62 (T): CA 61.913 61.913 60.934 0.979 RESID 62 (T): CB 71.935 71.935 71.217 0.718 RESID 62 (T): H 8.511 8.511 8.894 -0.383 RESID 63 (K): N 126.629 126.629 129.100 -2.471 RESID 63 (K): HA 4.653 4.653 4.186 0.467 RESID 63 (K): C 176.687 176.687 176.505 0.182 RESID 63 (K): CA 57.197 57.197 57.424 -0.227 RESID 63 (K): CB 31.865 31.865 32.364 -0.499 RESID 63 (K): H 8.703 8.703 8.876 -0.173 RESID 64 (V): N 121.648 121.648 122.226 -0.578 RESID 64 (V): HA 4.553 4.553 4.520 0.033 RESID 64 (V): C 175.765 175.765 175.786 -0.021 RESID 64 (V): CA 60.679 60.679 61.415 -0.736 RESID 64 (V): CB 32.739 32.739 33.193 -0.454 RESID 64 (V): H 8.970 8.970 8.513 0.457 RESID 65 (G): N 109.277 109.277 109.149 0.128 RESID 65 (G): C 171.482 171.482 172.323 -0.841 RESID 65 (G): CA 44.999 44.999 44.597 0.402 RESID 65 (G): H 7.676 7.676 7.733 -0.057 RESID 66 (E): N 118.752 118.752 118.228 0.524 RESID 66 (E): HA 4.871 4.871 4.746 0.125 RESID 66 (E): CA 53.395 53.395 53.422 -0.027 RESID 66 (E): CB 30.503 30.503 30.270 0.233 RESID 66 (E): H 8.567 8.567 8.297 0.270 RESID 67 (P): HA 4.981 4.981 4.351 0.630 RESID 67 (P): C 176.621 176.621 176.760 -0.139 RESID 67 (P): CA 62.823 62.823 64.523 -1.700 RESID 67 (P): CB 33.399 33.399 32.417 0.982 RESID 68 (N): N 121.782 121.782 115.724 6.058 RESID 68 (N): HA 4.463 4.463 4.770 -0.307 RESID 68 (N): C 173.209 173.209 174.167 -0.958 RESID 68 (N): CA 54.001 54.001 52.186 1.815 RESID 68 (N): CB 38.618 38.618 38.258 0.360 RESID 68 (N): H 8.463 8.463 8.271 0.192 RESID 69 (K): N 120.130 120.130 123.131 -3.001 RESID 69 (K): HA 4.258 4.258 4.324 -0.066 RESID 69 (K): C 174.142 174.142 174.648 -0.506 RESID 69 (K): CA 56.249 56.249 55.975 0.274 RESID 69 (K): CB 32.283 32.283 31.433 0.850 RESID 69 (K): H 7.919 7.919 7.676 0.243 RESID 70 (L): N 128.061 128.061 124.765 3.296 RESID 70 (L): HA 5.061 5.061 4.639 0.422 RESID 70 (L): C 178.321 178.321 176.554 1.767 RESID 70 (L): CA 53.932 53.932 54.934 -1.002 RESID 70 (L): CB 43.034 43.034 43.540 -0.506 RESID 70 (L): H 8.124 8.124 7.875 0.249 RESID 71 (R): N 122.594 122.594 119.014 3.580 RESID 71 (R): HA 5.014 5.014 4.936 0.078 RESID 71 (R): C 176.757 176.757 174.984 1.773 RESID 71 (R): CA 53.604 53.604 54.376 -0.771 RESID 71 (R): CB 35.827 35.827 35.154 0.673 RESID 71 (R): H 9.143 9.143 8.944 0.199 RESID 72 (C): N 119.113 119.113 120.852 -1.739 RESID 72 (C): HA 5.013 5.013 4.525 0.488 RESID 72 (C): C 175.776 175.776 174.093 1.683 RESID 72 (C): CA 54.978 54.978 60.569 -5.591 RESID 72 (C): CB 40.923 40.923 27.075 13.848 RESID 72 (C): H 8.512 8.512 8.425 0.087 RESID 73 (Q): N 125.642 125.642 123.641 2.001 RESID 73 (Q): HA 4.736 4.736 4.466 0.270 RESID 73 (Q): C 174.367 174.367 174.193 0.174 RESID 73 (Q): CA 54.148 54.148 54.434 -0.285 RESID 73 (Q): CB 33.236 33.236 32.286 0.950 RESID 73 (Q): H 9.228 9.228 8.028 1.200 RESID 74 (E): N 121.726 121.726 127.168 -5.442 RESID 74 (E): HA 4.293 4.293 4.275 0.018 RESID 74 (E): C 176.630 176.630 176.415 0.215 RESID 74 (E): CA 57.708 57.708 57.709 -0.001 RESID 74 (E): CB 30.034 30.034 29.476 0.558 RESID 74 (E): H 8.949 8.949 8.683 0.266 RESID 75 (E): N 123.739 123.739 126.337 -2.598 RESID 75 (E): HA 4.261 4.261 4.254 0.007 RESID 75 (E): C 175.368 175.368 176.389 -1.021 RESID 75 (E): CA 56.714 56.714 55.952 0.762 RESID 75 (E): CB 30.493 30.493 31.157 -0.664 RESID 75 (E): H 8.240 8.240 8.161 0.079 N HA C CA CB H RESID 3 (T): -2.956 -0.201 ----- -0.777 0.858 -0.288 RESID 4 (C): -0.433 0.303 0.301 -5.082 8.048 -0.139 RESID 5 (G): 7.810 ----- 0.143 1.671 ----- 0.832 RESID 6 (G): -0.735 ----- -0.551 -0.425 ----- -0.076 RESID 7 (K): 0.171 0.027 0.078 -1.088 -1.434 -0.263 RESID 8 (Q): 1.867 -0.663 1.043 -0.017 -1.469 0.254 RESID 9 (C): 3.911 0.221 2.398 -5.848 5.028 -0.154 RESID 10 (K): 0.076 0.075 ----- -0.169 -1.070 0.252 RESID 11 (P): ----- 0.013 -1.282 0.791 -0.312 ----- RESID 12 (N): 1.917 -0.038 1.346 -0.294 -0.880 0.000 RESID 13 (S): 4.079 0.173 -2.197 1.800 1.184 0.345 RESID 14 (C): 1.076 0.258 ----- -0.828 12.300 1.665 RESID 15 (C): -3.074 0.392 ----- ----- 12.218 -0.031 RESID 16 (V): 1.673 -0.002 1.338 -1.028 -0.045 -0.178 RESID 17 (Q): -3.426 -0.235 0.082 0.844 0.660 0.041 RESID 18 (N): -2.150 -0.253 1.116 0.737 -0.262 0.146 RESID 19 (S): 2.752 -0.073 -0.296 0.621 -0.186 0.668 RESID 20 (H): -5.227 0.160 -0.935 -0.226 -0.687 -0.543 RESID 21 (G): 2.403 ----- -0.217 0.442 ----- -0.364 RESID 22 (K): -0.253 -0.147 -0.087 2.222 0.276 -0.018 RESID 23 (G): 2.710 ----- -0.312 -0.070 ----- 0.436 RESID 24 (K): -1.586 -0.215 0.993 0.681 0.079 0.325 RESID 25 (D): -0.838 0.122 0.309 -0.266 0.548 -0.165 RESID 26 (S): -1.781 -0.048 ----- 2.069 -0.915 -0.005 RESID 27 (P): ----- 0.078 -0.150 0.139 -0.188 ----- RESID 28 (R): 1.603 -0.043 0.466 -0.284 -0.945 0.151 RESID 29 (C): 2.429 -0.415 0.629 0.560 13.764 -0.311 RESID 30 (H): 2.725 -0.076 ----- 0.354 2.563 0.863 RESID 31 (P): ----- 0.207 1.272 0.370 -0.397 ----- RESID 32 (L): -2.954 -0.018 0.131 -0.200 -0.717 -0.167 RESID 33 (G): -0.443 ----- 1.382 2.721 ----- 0.525 RESID 34 (K): 3.441 -0.310 0.087 -0.256 -0.208 0.263 RESID 35 (L): 0.005 -0.840 -0.449 2.492 -0.496 -0.036 RESID 36 (N): -1.801 -0.045 0.801 1.178 0.558 0.448 RESID 37 (N): 2.105 -0.307 ----- 0.623 -3.138 0.690 RESID 38 (P): ----- 0.468 -0.573 -0.299 0.562 ----- RESID 39 (C): -4.780 0.009 -2.006 -2.136 17.532 -0.543 RESID 40 (E): -3.218 -0.171 -2.149 0.147 1.667 -1.680 RESID 41 (V): -9.915 0.392 0.231 -2.333 1.544 -0.188 RESID 42 (E): 3.140 0.312 ----- -0.252 -0.176 -0.179 RESID 43 (P): ----- 0.175 -0.439 -0.028 -0.898 ----- RESID 44 (N): -1.192 0.115 0.389 -0.843 -0.480 0.220 RESID 45 (E): 0.422 0.037 0.043 -0.011 -0.678 0.516 RESID 46 (N): -1.183 0.087 0.037 -0.706 0.772 -0.172 RESID 47 (G): 0.798 ----- -0.023 0.961 ----- 0.365 RESID 48 (I): 1.430 -0.411 0.605 0.003 -1.391 0.066 RESID 49 (Y): 6.372 -0.292 -1.247 1.709 -2.872 -0.240 RESID 50 (S): 4.848 0.038 -0.218 1.327 -0.922 1.860 RESID 51 (Q): 1.003 -0.227 -2.142 0.672 2.935 2.342 RESID 52 (H): 0.633 0.008 -2.060 -2.742 3.376 0.748 RESID 53 (C): -6.576 -0.079 ----- -4.897 10.681 -1.187 RESID 54 (P): ----- 0.577 -1.697 1.258 -0.031 ----- RESID 55 (C): -1.598 -0.259 -1.028 -5.251 17.305 -0.195 RESID 56 (G): -4.582 ----- -2.039 -1.409 ----- 0.159 RESID 57 (E): -2.910 -0.530 1.010 2.301 0.214 0.156 RESID 58 (G): 3.245 ----- 0.551 0.135 ----- 0.644 RESID 59 (L): 0.728 0.354 -0.320 -0.132 1.716 -0.092 RESID 60 (S): -0.775 0.125 0.593 -0.435 0.821 0.942 RESID 61 (C): 1.383 0.159 -2.121 -3.868 11.308 0.110 RESID 62 (T): 5.398 -0.223 -0.958 0.979 0.718 -0.383 RESID 63 (K): -2.471 0.467 0.182 -0.227 -0.499 -0.173 RESID 64 (V): -0.578 0.033 -0.021 -0.736 -0.454 0.457 RESID 65 (G): 0.128 ----- -0.841 0.402 ----- -0.057 RESID 66 (E): 0.524 0.125 ----- -0.027 0.233 0.270 RESID 67 (P): ----- 0.630 -0.139 -1.700 0.982 ----- RESID 68 (N): 6.058 -0.307 -0.958 1.815 0.360 0.192 RESID 69 (K): -3.001 -0.066 -0.506 0.274 0.850 0.243 RESID 70 (L): 3.296 0.422 1.767 -1.002 -0.506 0.249 RESID 71 (R): 3.580 0.078 1.773 -0.771 0.673 0.199 RESID 72 (C): -1.739 0.488 1.683 -5.591 13.848 0.087 RESID 73 (Q): 2.001 0.270 0.174 -0.285 0.950 1.200 RESID 74 (E): -5.442 0.018 0.215 -0.001 0.558 0.266 RESID 75 (E): -2.598 0.007 -1.021 0.762 -0.664 0.079 DATA CS_STAT_INFO N RMS: 3.216 ppm Count: 67 Average Difference: -0.080 +/- 3.239 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 83 Average Difference: -0.046 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 1.073 ppm Count: 64 Average Difference: 0.100 +/- 1.077 ppm DATA CS_STAT_INFO CA RMS: 1.815 ppm Count: 73 Average Difference: 0.272 +/- 1.807 ppm DATA CS_STAT_INFO CB RMS: 5.114 ppm Count: 65 Average Difference: -1.944 +/- 4.767 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 67 Average Difference: -0.170 +/- 0.595 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.677 121.677 124.117 -2.440 RESID 2 (V): HA 4.295 4.295 4.237 0.057 RESID 2 (V): C 174.704 174.704 174.444 0.260 RESID 2 (V): CA 62.162 62.162 62.388 -0.226 RESID 2 (V): CB 33.868 33.868 32.787 1.081 RESID 2 (V): H 8.624 8.624 8.593 0.031 RESID 3 (T): N 119.822 119.822 121.431 -1.609 RESID 3 (T): HA 4.795 4.795 5.009 -0.214 RESID 3 (T): CA 61.046 61.046 61.615 -0.569 RESID 3 (T): CB 70.494 70.494 70.444 0.050 RESID 3 (T): H 8.231 8.231 8.336 -0.105 RESID 4 (C): N 122.836 122.836 124.569 -1.733 RESID 4 (C): HA 4.966 4.966 4.862 0.104 RESID 4 (C): C 175.697 175.697 175.377 0.320 RESID 4 (C): CA 52.870 52.870 58.738 -5.868 RESID 4 (C): CB 38.872 38.872 30.981 7.891 RESID 4 (C): H 8.892 8.892 8.898 -0.006 RESID 5 (G): N 118.846 118.846 109.475 9.371 RESID 5 (G): C 175.371 175.371 174.901 0.470 RESID 5 (G): CA 47.335 47.335 45.914 1.421 RESID 5 (G): H 9.717 9.717 8.956 0.761 RESID 6 (G): N 105.079 105.079 105.047 0.032 RESID 6 (G): C 173.435 173.435 173.915 -0.480 RESID 6 (G): CA 44.893 44.893 45.015 -0.122 RESID 6 (G): H 8.486 8.486 8.327 0.159 RESID 7 (K): N 119.945 119.945 118.656 1.289 RESID 7 (K): HA 4.595 4.595 4.584 0.011 RESID 7 (K): C 174.892 174.892 174.641 0.251 RESID 7 (K): CA 54.257 54.257 54.909 -0.652 RESID 7 (K): CB 34.235 34.235 36.178 -1.943 RESID 7 (K): H 7.443 7.443 7.619 -0.176 RESID 8 (Q): N 122.168 122.168 120.676 1.492 RESID 8 (Q): HA 4.425 4.425 4.698 -0.273 RESID 8 (Q): C 176.520 176.520 175.601 0.919 RESID 8 (Q): CA 55.891 55.891 56.148 -0.257 RESID 8 (Q): CB 29.176 29.176 30.047 -0.871 RESID 8 (Q): H 8.640 8.640 8.549 0.091 RESID 9 (C): N 124.437 124.437 123.629 0.808 RESID 9 (C): HA 4.948 4.948 4.777 0.171 RESID 9 (C): C 176.331 176.331 174.298 2.033 RESID 9 (C): CA 52.336 52.336 58.010 -5.673 RESID 9 (C): CB 36.773 36.773 30.919 5.854 RESID 9 (C): H 8.758 8.758 8.620 0.138 RESID 10 (K): N 122.375 122.375 121.180 1.195 RESID 10 (K): HA 4.419 4.419 4.507 -0.088 RESID 10 (K): CA 55.861 55.861 55.185 0.676 RESID 10 (K): CB 30.876 30.876 32.284 -1.408 RESID 10 (K): H 8.878 8.878 8.356 0.522 RESID 11 (P): HA 4.346 4.346 4.426 -0.080 RESID 11 (P): C 175.600 175.600 176.865 -1.265 RESID 11 (P): CA 64.060 64.060 62.914 1.146 RESID 11 (P): CB 32.059 32.059 32.383 -0.324 RESID 12 (N): N 116.452 116.452 114.441 2.011 RESID 12 (N): HA 4.375 4.375 4.301 0.074 RESID 12 (N): C 174.843 174.843 173.560 1.283 RESID 12 (N): CA 54.064 54.064 54.358 -0.294 RESID 12 (N): CB 36.825 36.825 38.173 -1.348 RESID 12 (N): H 8.740 8.740 8.799 -0.059 RESID 13 (S): N 114.112 114.112 111.424 2.688 RESID 13 (S): HA 5.534 5.534 5.260 0.274 RESID 13 (S): C 171.947 171.947 173.556 -1.609 RESID 13 (S): CA 58.262 58.262 57.608 0.654 RESID 13 (S): CB 67.397 67.397 66.248 1.149 RESID 13 (S): H 7.941 7.941 7.696 0.245 RESID 14 (C): N 120.894 120.894 120.039 0.855 RESID 14 (C): HA 5.126 5.126 4.818 0.308 RESID 14 (C): CA 56.032 56.032 56.361 -0.329 RESID 14 (C): CB 42.371 42.371 30.192 12.180 RESID 14 (C): H 9.868 9.868 8.173 1.695 RESID 15 (C): N 118.121 118.121 121.397 -3.276 RESID 15 (C): HA 5.528 5.528 5.525 0.003 RESID 15 (C): CB 38.295 38.295 26.562 11.733 RESID 15 (C): H 8.957 8.957 8.955 0.002 RESID 16 (V): N 120.961 120.961 119.043 1.918 RESID 16 (V): HA 4.854 4.854 4.912 -0.058 RESID 16 (V): C 175.555 175.555 174.685 0.870 RESID 16 (V): CA 58.847 58.847 60.009 -1.162 RESID 16 (V): CB 34.657 34.657 33.700 0.957 RESID 16 (V): H 8.926 8.926 8.387 0.539 RESID 17 (Q): N 121.824 121.824 126.210 -4.386 RESID 17 (Q): HA 4.150 4.150 4.363 -0.213 RESID 17 (Q): C 174.889 174.889 175.032 -0.143 RESID 17 (Q): CA 56.677 56.677 55.970 0.707 RESID 17 (Q): CB 30.632 30.632 29.614 1.018 RESID 17 (Q): H 8.310 8.310 8.380 -0.070 RESID 18 (N): N 120.596 120.596 123.430 -2.834 RESID 18 (N): HA 4.677 4.677 4.954 -0.277 RESID 18 (N): C 175.315 175.315 174.578 0.737 RESID 18 (N): CA 53.349 53.349 52.556 0.793 RESID 18 (N): CB 39.089 39.089 39.080 0.009 RESID 18 (N): H 8.668 8.668 8.364 0.304 RESID 19 (S): N 116.881 116.881 113.867 3.014 RESID 19 (S): HA 4.374 4.374 4.397 -0.023 RESID 19 (S): C 174.661 174.661 175.003 -0.342 RESID 19 (S): CA 58.809 58.809 58.073 0.736 RESID 19 (S): CB 63.800 63.800 64.116 -0.316 RESID 19 (S): H 8.444 8.444 7.738 0.706 RESID 20 (H): N 120.164 120.164 121.853 -1.689 RESID 20 (H): HA 4.688 4.688 4.635 0.053 RESID 20 (H): C 175.089 175.089 174.917 0.172 RESID 20 (H): CA 55.800 55.800 55.285 0.515 RESID 20 (H): CB 29.470 29.470 29.388 0.082 RESID 20 (H): H 8.506 8.506 8.473 0.033 RESID 21 (G): N 109.894 109.894 109.060 0.834 RESID 21 (G): C 174.060 174.060 175.182 -1.122 RESID 21 (G): CA 45.429 45.429 45.838 -0.409 RESID 21 (G): H 8.294 8.294 7.721 0.573 RESID 22 (K): N 120.838 120.838 119.930 0.908 RESID 22 (K): HA 4.308 4.308 4.452 -0.144 RESID 22 (K): C 177.137 177.137 177.787 -0.650 RESID 22 (K): CA 56.371 56.371 56.261 0.110 RESID 22 (K): CB 32.558 32.558 32.821 -0.263 RESID 22 (K): H 8.325 8.325 8.391 -0.066 RESID 23 (G): N 110.032 110.032 108.406 1.626 RESID 23 (G): C 173.966 173.966 173.856 0.110 RESID 23 (G): CA 45.213 45.213 44.786 0.427 RESID 23 (G): H 8.400 8.400 8.227 0.173 RESID 24 (K): N 120.590 120.590 121.654 -1.064 RESID 24 (K): HA 4.360 4.360 4.521 -0.161 RESID 24 (K): C 176.125 176.125 175.223 0.902 RESID 24 (K): CA 56.047 56.047 55.102 0.945 RESID 24 (K): CB 32.997 32.997 33.126 -0.129 RESID 24 (K): H 8.150 8.150 8.020 0.130 RESID 25 (D): N 121.857 121.857 125.922 -4.065 RESID 25 (D): HA 4.689 4.689 4.462 0.227 RESID 25 (D): C 175.782 175.782 175.600 0.182 RESID 25 (D): CA 54.024 54.024 55.075 -1.051 RESID 25 (D): CB 41.872 41.872 41.014 0.858 RESID 25 (D): H 8.348 8.348 8.662 -0.314 RESID 26 (S): N 116.768 116.768 118.256 -1.488 RESID 26 (S): HA 4.754 4.754 4.851 -0.097 RESID 26 (S): CA 56.681 56.681 55.347 1.334 RESID 26 (S): CB 63.435 63.435 64.367 -0.932 RESID 26 (S): H 8.332 8.332 7.975 0.357 RESID 27 (P): HA 4.758 4.758 4.856 -0.098 RESID 27 (P): C 175.545 175.545 176.702 -1.157 RESID 27 (P): CA 63.071 63.071 62.584 0.486 RESID 27 (P): CB 32.542 32.542 32.592 -0.050 RESID 28 (R): N 119.387 119.387 119.284 0.103 RESID 28 (R): HA 4.750 4.750 4.664 0.086 RESID 28 (R): C 175.084 175.084 174.776 0.308 RESID 28 (R): CA 54.233 54.233 54.822 -0.589 RESID 28 (R): CB 34.066 34.066 34.062 0.004 RESID 28 (R): H 8.981 8.981 8.563 0.418 RESID 29 (C): N 121.336 121.336 120.305 1.031 RESID 29 (C): HA 5.105 5.105 5.093 0.012 RESID 29 (C): C 175.530 175.530 174.767 0.763 RESID 29 (C): CA 56.220 56.220 57.529 -1.309 RESID 29 (C): CB 41.115 41.115 26.485 14.630 RESID 29 (C): H 8.552 8.552 8.682 -0.130 RESID 30 (H): N 126.593 126.593 124.728 1.865 RESID 30 (H): HA 5.024 5.024 5.064 -0.040 RESID 30 (H): CA 54.056 54.056 53.937 0.119 RESID 30 (H): CB 34.719 34.719 32.506 2.213 RESID 30 (H): H 9.596 9.596 8.488 1.108 RESID 31 (P): HA 4.761 4.761 4.529 0.232 RESID 31 (P): C 177.727 177.727 176.405 1.322 RESID 31 (P): CA 63.070 63.070 62.706 0.364 RESID 31 (P): CB 32.474 32.474 32.983 -0.509 RESID 32 (L): N 119.176 119.176 121.598 -2.422 RESID 32 (L): HA 3.997 3.997 4.061 -0.064 RESID 32 (L): C 178.347 178.347 178.115 0.232 RESID 32 (L): CA 55.241 55.241 55.240 0.001 RESID 32 (L): CB 41.350 41.350 42.245 -0.895 RESID 32 (L): H 7.784 7.784 7.851 -0.067 RESID 33 (G): N 108.803 108.803 108.154 0.649 RESID 33 (G): C 174.236 174.236 172.775 1.461 RESID 33 (G): CA 47.661 47.661 44.868 2.793 RESID 33 (G): H 8.650 8.650 8.098 0.552 RESID 34 (K): N 122.519 122.519 119.494 3.025 RESID 34 (K): HA 4.321 4.321 5.071 -0.750 RESID 34 (K): C 175.600 175.600 175.421 0.179 RESID 34 (K): CA 54.155 54.155 54.787 -0.632 RESID 34 (K): CB 34.504 34.504 34.775 -0.271 RESID 34 (K): H 8.181 8.181 7.942 0.239 RESID 35 (L): N 120.853 120.853 120.596 0.257 RESID 35 (L): HA 3.413 3.413 4.239 -0.826 RESID 35 (L): C 176.480 176.480 176.898 -0.418 RESID 35 (L): CA 57.784 57.784 55.324 2.460 RESID 35 (L): CB 42.114 42.114 42.673 -0.560 RESID 35 (L): H 8.257 8.257 8.206 0.051 RESID 36 (N): N 117.105 117.105 117.838 -0.733 RESID 36 (N): HA 4.224 4.224 4.243 -0.019 RESID 36 (N): C 174.567 174.567 173.782 0.785 RESID 36 (N): CA 55.874 55.874 55.139 0.735 RESID 36 (N): CB 37.437 37.437 36.595 0.842 RESID 36 (N): H 8.985 8.985 8.710 0.275 RESID 37 (N): N 118.952 118.952 117.022 1.930 RESID 37 (N): HA 4.906 4.906 5.143 -0.237 RESID 37 (N): CA 51.807 51.807 50.945 0.862 RESID 37 (N): CB 38.386 38.386 41.799 -3.413 RESID 37 (N): H 8.324 8.324 7.596 0.728 RESID 38 (P): HA 4.896 4.896 4.736 0.160 RESID 38 (P): C 174.716 174.716 175.689 -0.973 RESID 38 (P): CA 62.411 62.411 62.744 -0.333 RESID 38 (P): CB 31.320 31.320 30.621 0.699 RESID 39 (C): N 114.232 114.232 120.931 -6.699 RESID 39 (C): HA 4.964 4.964 4.988 -0.024 RESID 39 (C): C 170.806 170.806 173.262 -2.456 RESID 39 (C): CA 53.759 53.759 56.113 -2.354 RESID 39 (C): CB 48.207 48.207 30.631 17.576 RESID 39 (C): H 7.165 7.165 7.845 -0.680 RESID 40 (E): N 117.461 117.461 120.827 -3.366 RESID 40 (E): HA 4.491 4.491 4.644 -0.153 RESID 40 (E): C 174.666 174.666 176.626 -1.960 RESID 40 (E): CA 54.967 54.967 54.827 0.140 RESID 40 (E): CB 34.744 34.744 32.390 2.354 RESID 40 (E): H 6.769 6.769 8.310 -1.541 RESID 41 (V): N 114.051 114.051 123.960 -9.909 RESID 41 (V): HA 4.286 4.286 3.891 0.395 RESID 41 (V): C 176.533 176.533 176.303 0.230 RESID 41 (V): CA 63.021 63.021 65.203 -2.182 RESID 41 (V): CB 33.696 33.696 32.047 1.649 RESID 41 (V): H 8.412 8.412 8.632 -0.220 RESID 42 (E): N 119.921 119.921 118.550 1.371 RESID 42 (E): HA 5.101 5.101 4.690 0.411 RESID 42 (E): CA 53.084 53.084 53.424 -0.340 RESID 42 (E): CB 31.691 31.691 30.751 0.940 RESID 42 (E): H 7.953 7.953 7.864 0.089 RESID 43 (P): HA 3.886 3.886 3.971 -0.085 RESID 43 (P): C 175.662 175.662 176.579 -0.917 RESID 43 (P): CA 62.259 62.259 62.166 0.093 RESID 43 (P): CB 31.149 31.149 32.404 -1.255 RESID 44 (N): N 115.849 115.849 117.000 -1.151 RESID 44 (N): HA 4.619 4.619 4.511 0.108 RESID 44 (N): C 176.956 176.956 176.605 0.351 RESID 44 (N): CA 51.751 51.751 52.673 -0.922 RESID 44 (N): CB 37.966 37.966 38.567 -0.601 RESID 44 (N): H 8.075 8.075 7.915 0.160 RESID 45 (E): N 117.926 117.926 117.967 -0.041 RESID 45 (E): HA 4.102 4.102 4.050 0.052 RESID 45 (E): C 176.477 176.477 176.879 -0.402 RESID 45 (E): CA 58.802 58.802 59.003 -0.201 RESID 45 (E): CB 28.686 28.686 29.308 -0.622 RESID 45 (E): H 9.216 9.216 8.759 0.457 RESID 46 (N): N 116.435 116.435 117.369 -0.934 RESID 46 (N): HA 4.880 4.880 4.825 0.055 RESID 46 (N): C 175.308 175.308 175.184 0.124 RESID 46 (N): CA 52.852 52.852 53.168 -0.316 RESID 46 (N): CB 39.520 39.520 38.799 0.721 RESID 46 (N): H 7.894 7.894 8.099 -0.205 RESID 47 (G): N 107.490 107.490 106.801 0.689 RESID 47 (G): C 172.910 172.910 172.750 0.160 RESID 47 (G): CA 45.912 45.912 44.972 0.940 RESID 47 (G): H 8.197 8.197 7.973 0.224 RESID 48 (I): N 120.052 120.052 117.270 2.782 RESID 48 (I): HA 4.077 4.077 4.953 -0.876 RESID 48 (I): C 175.172 175.172 174.866 0.306 RESID 48 (I): CA 59.968 59.968 57.236 2.732 RESID 48 (I): CB 38.918 38.918 39.178 -0.261 RESID 48 (I): H 7.396 7.396 7.235 0.161 RESID 49 (Y): N 129.078 129.078 121.320 7.758 RESID 49 (Y): HA 4.407 4.407 4.777 -0.370 RESID 49 (Y): C 174.986 174.986 176.593 -1.607 RESID 49 (Y): CA 59.733 59.733 57.726 2.007 RESID 49 (Y): CB 38.061 38.061 41.624 -3.563 RESID 49 (Y): H 8.852 8.852 8.904 -0.052 RESID 50 (S): N 119.729 119.729 114.568 5.161 RESID 50 (S): HA 4.516 4.516 4.532 -0.016 RESID 50 (S): C 174.953 174.953 175.305 -0.352 RESID 50 (S): CA 61.735 61.735 60.032 1.704 RESID 50 (S): CB 63.133 63.133 64.015 -0.882 RESID 50 (S): H 10.671 10.671 9.051 1.620 RESID 51 (Q): N 118.471 118.471 117.028 1.443 RESID 51 (Q): HA 4.010 4.010 4.292 -0.282 RESID 51 (Q): C 173.612 173.612 175.564 -1.952 RESID 51 (Q): CA 56.839 56.839 56.430 0.409 RESID 51 (Q): CB 32.892 32.892 28.489 4.403 RESID 51 (Q): H 10.268 10.268 8.036 2.232 RESID 52 (H): N 117.131 117.131 119.658 -2.527 RESID 52 (H): HA 4.616 4.616 4.564 0.052 RESID 52 (H): C 172.078 172.078 174.591 -2.513 RESID 52 (H): CA 53.582 53.582 56.776 -3.194 RESID 52 (H): CB 34.138 34.138 30.765 3.373 RESID 52 (H): H 8.370 8.370 7.590 0.780 RESID 53 (C): N 112.231 112.231 118.868 -6.637 RESID 53 (C): HA 4.416 4.416 4.513 -0.097 RESID 53 (C): CA 51.710 51.710 56.552 -4.842 RESID 53 (C): CB 39.673 39.673 28.494 11.179 RESID 53 (C): H 7.636 7.636 8.807 -1.171 RESID 54 (P): HA 5.002 5.002 4.389 0.613 RESID 54 (P): C 174.863 174.863 176.667 -1.804 RESID 54 (P): CA 63.476 63.476 62.236 1.240 RESID 54 (P): CB 32.414 32.414 32.472 -0.058 RESID 55 (C): N 116.464 116.464 118.046 -1.582 RESID 55 (C): HA 4.154 4.154 4.398 -0.244 RESID 55 (C): C 175.032 175.032 175.997 -0.965 RESID 55 (C): CA 56.052 56.052 61.378 -5.326 RESID 55 (C): CB 43.487 43.487 26.383 17.104 RESID 55 (C): H 8.571 8.571 8.766 -0.195 RESID 56 (G): N 107.523 107.523 111.919 -4.396 RESID 56 (G): C 171.606 171.606 173.646 -2.040 RESID 56 (G): CA 44.069 44.069 45.498 -1.429 RESID 56 (G): H 8.812 8.812 8.618 0.194 RESID 57 (E): N 116.413 116.413 119.260 -2.847 RESID 57 (E): HA 3.978 3.978 4.515 -0.537 RESID 57 (E): C 177.505 177.505 176.477 1.028 RESID 57 (E): CA 57.907 57.907 55.581 2.326 RESID 57 (E): CB 29.787 29.787 29.500 0.287 RESID 57 (E): H 8.151 8.151 7.994 0.157 RESID 58 (G): N 111.817 111.817 108.603 3.214 RESID 58 (G): C 173.733 173.733 173.114 0.619 RESID 58 (G): CA 45.303 45.303 45.188 0.115 RESID 58 (G): H 8.888 8.888 8.273 0.615 RESID 59 (L): N 119.973 119.973 119.222 0.751 RESID 59 (L): HA 4.964 4.964 4.625 0.339 RESID 59 (L): C 175.593 175.593 175.930 -0.337 RESID 59 (L): CA 53.205 53.205 53.216 -0.011 RESID 59 (L): CB 45.805 45.805 44.144 1.661 RESID 59 (L): H 7.649 7.649 7.715 -0.066 RESID 60 (S): N 114.284 114.284 114.709 -0.425 RESID 60 (S): HA 4.684 4.684 4.549 0.135 RESID 60 (S): C 174.283 174.283 173.669 0.614 RESID 60 (S): CA 56.657 56.657 57.360 -0.703 RESID 60 (S): CB 65.563 65.563 65.255 0.308 RESID 60 (S): H 9.224 9.224 8.305 0.919 RESID 61 (C): N 128.535 128.535 126.863 1.672 RESID 61 (C): HA 4.667 4.667 4.408 0.259 RESID 61 (C): C 173.159 173.159 175.265 -2.106 RESID 61 (C): CA 56.023 56.023 60.197 -4.175 RESID 61 (C): CB 36.957 36.957 25.641 11.316 RESID 61 (C): H 8.974 8.974 8.834 0.140 RESID 62 (T): N 127.057 127.057 120.892 6.165 RESID 62 (T): HA 4.398 4.398 4.595 -0.197 RESID 62 (T): C 172.225 172.225 172.601 -0.376 RESID 62 (T): CA 61.913 61.913 60.883 1.030 RESID 62 (T): CB 71.935 71.935 71.878 0.057 RESID 62 (T): H 8.511 8.511 8.796 -0.285 RESID 63 (K): N 126.629 126.629 129.789 -3.160 RESID 63 (K): HA 4.653 4.653 4.262 0.391 RESID 63 (K): C 176.687 176.687 176.370 0.317 RESID 63 (K): CA 57.197 57.197 57.438 -0.241 RESID 63 (K): CB 31.865 31.865 32.514 -0.649 RESID 63 (K): H 8.703 8.703 8.862 -0.159 RESID 64 (V): N 121.648 121.648 122.902 -1.254 RESID 64 (V): HA 4.553 4.553 4.532 0.021 RESID 64 (V): C 175.765 175.765 175.713 0.052 RESID 64 (V): CA 60.679 60.679 61.099 -0.420 RESID 64 (V): CB 32.739 32.739 33.338 -0.599 RESID 64 (V): H 8.970 8.970 8.859 0.111 RESID 65 (G): N 109.277 109.277 109.272 0.005 RESID 65 (G): C 171.482 171.482 172.172 -0.690 RESID 65 (G): CA 44.999 44.999 44.657 0.342 RESID 65 (G): H 7.676 7.676 7.539 0.137 RESID 66 (E): N 118.752 118.752 118.057 0.695 RESID 66 (E): HA 4.871 4.871 4.736 0.135 RESID 66 (E): CA 53.395 53.395 54.227 -0.832 RESID 66 (E): CB 30.503 30.503 30.690 -0.187 RESID 66 (E): H 8.567 8.567 8.328 0.239 RESID 67 (P): HA 4.981 4.981 4.329 0.652 RESID 67 (P): C 176.621 176.621 176.559 0.062 RESID 67 (P): CA 62.823 62.823 64.540 -1.717 RESID 67 (P): CB 33.399 33.399 32.379 1.020 RESID 68 (N): N 121.782 121.782 115.674 6.108 RESID 68 (N): HA 4.463 4.463 4.730 -0.267 RESID 68 (N): C 173.209 173.209 174.181 -0.972 RESID 68 (N): CA 54.001 54.001 52.458 1.543 RESID 68 (N): CB 38.618 38.618 38.962 -0.345 RESID 68 (N): H 8.463 8.463 8.206 0.257 RESID 69 (K): N 120.130 120.130 123.173 -3.043 RESID 69 (K): HA 4.258 4.258 4.175 0.083 RESID 69 (K): C 174.142 174.142 175.166 -1.024 RESID 69 (K): CA 56.249 56.249 56.672 -0.423 RESID 69 (K): CB 32.283 32.283 31.866 0.417 RESID 69 (K): H 7.919 7.919 7.612 0.307 RESID 70 (L): N 128.061 128.061 126.390 1.671 RESID 70 (L): HA 5.061 5.061 4.543 0.518 RESID 70 (L): C 178.321 178.321 176.255 2.066 RESID 70 (L): CA 53.932 53.932 54.920 -0.988 RESID 70 (L): CB 43.034 43.034 42.935 0.099 RESID 70 (L): H 8.124 8.124 8.085 0.039 RESID 71 (R): N 122.594 122.594 123.465 -0.871 RESID 71 (R): HA 5.014 5.014 5.118 -0.104 RESID 71 (R): C 176.757 176.757 175.387 1.370 RESID 71 (R): CA 53.604 53.604 54.133 -0.529 RESID 71 (R): CB 35.827 35.827 34.460 1.367 RESID 71 (R): H 9.143 9.143 9.046 0.097 RESID 72 (C): N 119.113 119.113 123.344 -4.231 RESID 72 (C): HA 5.013 5.013 4.525 0.488 RESID 72 (C): C 175.776 175.776 173.864 1.912 RESID 72 (C): CA 54.978 54.978 60.791 -5.813 RESID 72 (C): CB 40.923 40.923 26.993 13.930 RESID 72 (C): H 8.512 8.512 8.621 -0.109 RESID 73 (Q): N 125.642 125.642 123.664 1.978 RESID 73 (Q): HA 4.736 4.736 4.498 0.238 RESID 73 (Q): C 174.367 174.367 174.172 0.195 RESID 73 (Q): CA 54.148 54.148 54.330 -0.182 RESID 73 (Q): CB 33.236 33.236 32.515 0.721 RESID 73 (Q): H 9.228 9.228 8.195 1.033 RESID 74 (E): N 121.726 121.726 127.256 -5.530 RESID 74 (E): HA 4.293 4.293 4.307 -0.014 RESID 74 (E): C 176.630 176.630 176.458 0.172 RESID 74 (E): CA 57.708 57.708 57.654 0.054 RESID 74 (E): CB 30.034 30.034 29.549 0.485 RESID 74 (E): H 8.949 8.949 8.693 0.256 RESID 75 (E): N 123.739 123.739 126.262 -2.523 RESID 75 (E): HA 4.261 4.261 4.233 0.028 RESID 75 (E): C 175.368 175.368 176.295 -0.927 RESID 75 (E): CA 56.714 56.714 56.560 0.154 RESID 75 (E): CB 30.493 30.493 30.719 -0.226 RESID 75 (E): H 8.240 8.240 7.970 0.270 N HA C CA CB H RESID 3 (T): -1.609 -0.214 ----- -0.569 0.050 -0.105 RESID 4 (C): -1.733 0.104 0.320 -5.868 7.891 -0.006 RESID 5 (G): 9.371 ----- 0.470 1.421 ----- 0.761 RESID 6 (G): 0.032 ----- -0.480 -0.122 ----- 0.159 RESID 7 (K): 1.289 0.011 0.251 -0.652 -1.943 -0.176 RESID 8 (Q): 1.492 -0.273 0.919 -0.257 -0.871 0.091 RESID 9 (C): 0.808 0.171 2.033 -5.673 5.854 0.138 RESID 10 (K): 1.195 -0.088 ----- 0.676 -1.408 0.522 RESID 11 (P): ----- -0.080 -1.265 1.146 -0.324 ----- RESID 12 (N): 2.011 0.074 1.283 -0.294 -1.348 -0.059 RESID 13 (S): 2.688 0.274 -1.609 0.654 1.149 0.245 RESID 14 (C): 0.855 0.308 ----- -0.329 12.180 1.695 RESID 15 (C): -3.276 0.003 ----- ----- 11.733 0.002 RESID 16 (V): 1.918 -0.058 0.870 -1.162 0.957 0.539 RESID 17 (Q): -4.386 -0.213 -0.143 0.707 1.018 -0.070 RESID 18 (N): -2.834 -0.277 0.737 0.793 0.009 0.304 RESID 19 (S): 3.014 -0.023 -0.342 0.736 -0.316 0.706 RESID 20 (H): -1.689 0.053 0.172 0.515 0.082 0.033 RESID 21 (G): 0.834 ----- -1.122 -0.409 ----- 0.573 RESID 22 (K): 0.908 -0.144 -0.650 0.110 -0.263 -0.066 RESID 23 (G): 1.626 ----- 0.110 0.427 ----- 0.173 RESID 24 (K): -1.064 -0.161 0.902 0.945 -0.129 0.130 RESID 25 (D): -4.065 0.227 0.182 -1.051 0.858 -0.314 RESID 26 (S): -1.488 -0.097 ----- 1.334 -0.932 0.357 RESID 27 (P): ----- -0.098 -1.157 0.486 -0.050 ----- RESID 28 (R): 0.103 0.086 0.308 -0.589 0.004 0.418 RESID 29 (C): 1.031 0.012 0.763 -1.309 14.630 -0.130 RESID 30 (H): 1.865 -0.040 ----- 0.119 2.213 1.108 RESID 31 (P): ----- 0.232 1.322 0.364 -0.509 ----- RESID 32 (L): -2.422 -0.064 0.232 0.001 -0.895 -0.067 RESID 33 (G): 0.649 ----- 1.461 2.793 ----- 0.552 RESID 34 (K): 3.025 -0.750 0.179 -0.632 -0.271 0.239 RESID 35 (L): 0.257 -0.826 -0.418 2.460 -0.560 0.051 RESID 36 (N): -0.733 -0.019 0.785 0.735 0.842 0.275 RESID 37 (N): 1.930 -0.237 ----- 0.862 -3.413 0.728 RESID 38 (P): ----- 0.160 -0.973 -0.333 0.699 ----- RESID 39 (C): -6.699 -0.024 -2.456 -2.354 17.576 -0.680 RESID 40 (E): -3.366 -0.153 -1.960 0.140 2.354 -1.541 RESID 41 (V): -9.909 0.395 0.230 -2.182 1.649 -0.220 RESID 42 (E): 1.371 0.411 ----- -0.340 0.940 0.089 RESID 43 (P): ----- -0.085 -0.917 0.093 -1.255 ----- RESID 44 (N): -1.151 0.108 0.351 -0.922 -0.601 0.160 RESID 45 (E): -0.041 0.052 -0.402 -0.201 -0.622 0.457 RESID 46 (N): -0.934 0.055 0.124 -0.316 0.721 -0.205 RESID 47 (G): 0.689 ----- 0.160 0.940 ----- 0.224 RESID 48 (I): 2.782 -0.876 0.306 2.732 -0.261 0.161 RESID 49 (Y): 7.758 -0.370 -1.607 2.007 -3.563 -0.052 RESID 50 (S): 5.161 -0.016 -0.352 1.704 -0.882 1.620 RESID 51 (Q): 1.443 -0.282 -1.952 0.409 4.403 2.232 RESID 52 (H): -2.527 0.052 -2.513 -3.194 3.373 0.780 RESID 53 (C): -6.637 -0.097 ----- -4.842 11.179 -1.171 RESID 54 (P): ----- 0.613 -1.804 1.240 -0.058 ----- RESID 55 (C): -1.582 -0.244 -0.965 -5.326 17.104 -0.195 RESID 56 (G): -4.396 ----- -2.040 -1.429 ----- 0.194 RESID 57 (E): -2.847 -0.537 1.028 2.326 0.287 0.157 RESID 58 (G): 3.214 ----- 0.619 0.115 ----- 0.615 RESID 59 (L): 0.751 0.339 -0.337 -0.011 1.661 -0.066 RESID 60 (S): -0.425 0.135 0.614 -0.703 0.308 0.919 RESID 61 (C): 1.672 0.259 -2.106 -4.175 11.316 0.140 RESID 62 (T): 6.165 -0.197 -0.376 1.030 0.057 -0.285 RESID 63 (K): -3.160 0.391 0.317 -0.241 -0.649 -0.159 RESID 64 (V): -1.254 0.021 0.052 -0.420 -0.599 0.111 RESID 65 (G): 0.005 ----- -0.690 0.342 ----- 0.137 RESID 66 (E): 0.695 0.135 ----- -0.832 -0.187 0.239 RESID 67 (P): ----- 0.652 0.062 -1.717 1.020 ----- RESID 68 (N): 6.108 -0.267 -0.972 1.543 -0.345 0.257 RESID 69 (K): -3.043 0.083 -1.024 -0.423 0.417 0.307 RESID 70 (L): 1.671 0.518 2.066 -0.988 0.099 0.039 RESID 71 (R): -0.871 -0.104 1.370 -0.529 1.367 0.097 RESID 72 (C): -4.231 0.488 1.912 -5.813 13.930 -0.109 RESID 73 (Q): 1.978 0.238 0.195 -0.182 0.721 1.033 RESID 74 (E): -5.530 -0.014 0.172 0.054 0.485 0.256 RESID 75 (E): -2.523 0.028 -0.927 0.154 -0.226 0.270 DATA CS_STAT_INFO N RMS: 3.296 ppm Count: 67 Average Difference: 0.157 +/- 3.318 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 83 Average Difference: -0.025 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 1.085 ppm Count: 64 Average Difference: 0.132 +/- 1.086 ppm DATA CS_STAT_INFO CA RMS: 1.873 ppm Count: 73 Average Difference: 0.336 +/- 1.855 ppm DATA CS_STAT_INFO CB RMS: 5.178 ppm Count: 65 Average Difference: -1.996 +/- 4.816 ppm DATA CS_STAT_INFO HN RMS: 0.593 ppm Count: 67 Average Difference: -0.219 +/- 0.555 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.677 121.677 122.572 -0.895 RESID 2 (V): HA 4.295 4.295 4.294 0.001 RESID 2 (V): C 174.704 174.704 175.345 -0.641 RESID 2 (V): CA 62.162 62.162 62.297 -0.135 RESID 2 (V): CB 33.868 33.868 32.435 1.433 RESID 2 (V): H 8.624 8.624 8.691 -0.067 RESID 3 (T): N 119.822 119.822 122.865 -3.043 RESID 3 (T): HA 4.795 4.795 4.916 -0.121 RESID 3 (T): CA 61.046 61.046 61.570 -0.524 RESID 3 (T): CB 70.494 70.494 69.596 0.898 RESID 3 (T): H 8.231 8.231 8.376 -0.145 RESID 4 (C): N 122.836 122.836 124.296 -1.460 RESID 4 (C): HA 4.966 4.966 4.722 0.244 RESID 4 (C): C 175.697 175.697 175.523 0.174 RESID 4 (C): CA 52.870 52.870 58.002 -5.133 RESID 4 (C): CB 38.872 38.872 30.220 8.652 RESID 4 (C): H 8.892 8.892 8.880 0.012 RESID 5 (G): N 118.846 118.846 111.805 7.041 RESID 5 (G): C 175.371 175.371 174.821 0.550 RESID 5 (G): CA 47.335 47.335 45.571 1.764 RESID 5 (G): H 9.717 9.717 8.948 0.769 RESID 6 (G): N 105.079 105.079 105.489 -0.410 RESID 6 (G): C 173.435 173.435 174.334 -0.899 RESID 6 (G): CA 44.893 44.893 44.781 0.112 RESID 6 (G): H 8.486 8.486 8.286 0.200 RESID 7 (K): N 119.945 119.945 121.935 -1.990 RESID 7 (K): HA 4.595 4.595 4.655 -0.060 RESID 7 (K): C 174.892 174.892 175.498 -0.606 RESID 7 (K): CA 54.257 54.257 54.766 -0.509 RESID 7 (K): CB 34.235 34.235 34.349 -0.114 RESID 7 (K): H 7.443 7.443 7.694 -0.251 RESID 8 (Q): N 122.168 122.168 119.658 2.510 RESID 8 (Q): HA 4.425 4.425 4.734 -0.309 RESID 8 (Q): C 176.520 176.520 175.779 0.741 RESID 8 (Q): CA 55.891 55.891 56.620 -0.729 RESID 8 (Q): CB 29.176 29.176 29.997 -0.820 RESID 8 (Q): H 8.640 8.640 8.406 0.234 RESID 9 (C): N 124.437 124.437 123.141 1.296 RESID 9 (C): HA 4.948 4.948 4.812 0.136 RESID 9 (C): C 176.331 176.331 174.426 1.905 RESID 9 (C): CA 52.336 52.336 58.006 -5.670 RESID 9 (C): CB 36.773 36.773 30.882 5.891 RESID 9 (C): H 8.758 8.758 8.761 -0.003 RESID 10 (K): N 122.375 122.375 121.671 0.704 RESID 10 (K): HA 4.419 4.419 4.295 0.124 RESID 10 (K): CA 55.861 55.861 56.054 -0.194 RESID 10 (K): CB 30.876 30.876 32.145 -1.269 RESID 10 (K): H 8.878 8.878 8.399 0.479 RESID 11 (P): HA 4.346 4.346 4.413 -0.067 RESID 11 (P): C 175.600 175.600 176.697 -1.097 RESID 11 (P): CA 64.060 64.060 63.085 0.975 RESID 11 (P): CB 32.059 32.059 32.160 -0.101 RESID 12 (N): N 116.452 116.452 114.430 2.022 RESID 12 (N): HA 4.375 4.375 4.352 0.023 RESID 12 (N): C 174.843 174.843 173.643 1.200 RESID 12 (N): CA 54.064 54.064 54.355 -0.291 RESID 12 (N): CB 36.825 36.825 37.913 -1.088 RESID 12 (N): H 8.740 8.740 8.702 0.038 RESID 13 (S): N 114.112 114.112 112.111 2.001 RESID 13 (S): HA 5.534 5.534 5.153 0.381 RESID 13 (S): C 171.947 171.947 174.149 -2.202 RESID 13 (S): CA 58.262 58.262 56.631 1.631 RESID 13 (S): CB 67.397 67.397 64.943 2.454 RESID 13 (S): H 7.941 7.941 7.695 0.246 RESID 14 (C): N 120.894 120.894 122.268 -1.374 RESID 14 (C): HA 5.126 5.126 4.771 0.355 RESID 14 (C): CA 56.032 56.032 56.670 -0.638 RESID 14 (C): CB 42.371 42.371 29.991 12.380 RESID 14 (C): H 9.868 9.868 7.945 1.923 RESID 15 (C): N 118.121 118.121 121.738 -3.617 RESID 15 (C): HA 5.528 5.528 4.886 0.642 RESID 15 (C): CB 38.295 38.295 25.944 12.351 RESID 15 (C): H 8.957 8.957 8.906 0.051 RESID 16 (V): N 120.961 120.961 119.438 1.523 RESID 16 (V): HA 4.854 4.854 4.821 0.033 RESID 16 (V): C 175.555 175.555 174.563 0.992 RESID 16 (V): CA 58.847 58.847 59.279 -0.432 RESID 16 (V): CB 34.657 34.657 34.139 0.518 RESID 16 (V): H 8.926 8.926 8.409 0.517 RESID 17 (Q): N 121.824 121.824 124.379 -2.555 RESID 17 (Q): HA 4.150 4.150 4.633 -0.483 RESID 17 (Q): C 174.889 174.889 174.323 0.566 RESID 17 (Q): CA 56.677 56.677 54.095 2.582 RESID 17 (Q): CB 30.632 30.632 30.244 0.388 RESID 17 (Q): H 8.310 8.310 8.313 -0.003 RESID 18 (N): N 120.596 120.596 125.352 -4.756 RESID 18 (N): HA 4.677 4.677 4.906 -0.229 RESID 18 (N): C 175.315 175.315 174.102 1.213 RESID 18 (N): CA 53.349 53.349 52.491 0.858 RESID 18 (N): CB 39.089 39.089 40.001 -0.911 RESID 18 (N): H 8.668 8.668 8.284 0.384 RESID 19 (S): N 116.881 116.881 115.904 0.977 RESID 19 (S): HA 4.374 4.374 4.769 -0.395 RESID 19 (S): C 174.661 174.661 174.426 0.235 RESID 19 (S): CA 58.809 58.809 57.205 1.604 RESID 19 (S): CB 63.800 63.800 64.751 -0.951 RESID 19 (S): H 8.444 8.444 7.960 0.484 RESID 20 (H): N 120.164 120.164 121.733 -1.569 RESID 20 (H): HA 4.688 4.688 4.744 -0.056 RESID 20 (H): C 175.089 175.089 175.804 -0.715 RESID 20 (H): CA 55.800 55.800 55.737 0.063 RESID 20 (H): CB 29.470 29.470 29.597 -0.127 RESID 20 (H): H 8.506 8.506 8.519 -0.013 RESID 21 (G): N 109.894 109.894 106.021 3.873 RESID 21 (G): C 174.060 174.060 174.977 -0.917 RESID 21 (G): CA 45.429 45.429 45.698 -0.269 RESID 21 (G): H 8.294 8.294 8.564 -0.270 RESID 22 (K): N 120.838 120.838 119.885 0.953 RESID 22 (K): HA 4.308 4.308 4.348 -0.040 RESID 22 (K): C 177.137 177.137 177.284 -0.147 RESID 22 (K): CA 56.371 56.371 55.869 0.502 RESID 22 (K): CB 32.558 32.558 32.743 -0.186 RESID 22 (K): H 8.325 8.325 8.332 -0.007 RESID 23 (G): N 110.032 110.032 108.464 1.568 RESID 23 (G): C 173.966 173.966 174.133 -0.167 RESID 23 (G): CA 45.213 45.213 44.825 0.388 RESID 23 (G): H 8.400 8.400 8.285 0.115 RESID 24 (K): N 120.590 120.590 121.666 -1.076 RESID 24 (K): HA 4.360 4.360 4.509 -0.149 RESID 24 (K): C 176.125 176.125 175.357 0.768 RESID 24 (K): CA 56.047 56.047 54.690 1.357 RESID 24 (K): CB 32.997 32.997 32.822 0.175 RESID 24 (K): H 8.150 8.150 7.986 0.164 RESID 25 (D): N 121.857 121.857 123.524 -1.667 RESID 25 (D): HA 4.689 4.689 4.403 0.286 RESID 25 (D): C 175.782 175.782 175.899 -0.117 RESID 25 (D): CA 54.024 54.024 54.808 -0.784 RESID 25 (D): CB 41.872 41.872 40.332 1.540 RESID 25 (D): H 8.348 8.348 8.564 -0.216 RESID 26 (S): N 116.768 116.768 117.772 -1.004 RESID 26 (S): HA 4.754 4.754 4.832 -0.078 RESID 26 (S): CA 56.681 56.681 55.230 1.451 RESID 26 (S): CB 63.435 63.435 64.617 -1.182 RESID 26 (S): H 8.332 8.332 7.804 0.528 RESID 27 (P): HA 4.758 4.758 4.639 0.119 RESID 27 (P): C 175.545 175.545 176.502 -0.957 RESID 27 (P): CA 63.071 63.071 62.678 0.393 RESID 27 (P): CB 32.542 32.542 32.616 -0.074 RESID 28 (R): N 119.387 119.387 118.984 0.403 RESID 28 (R): HA 4.750 4.750 4.681 0.069 RESID 28 (R): C 175.084 175.084 174.365 0.719 RESID 28 (R): CA 54.233 54.233 54.795 -0.562 RESID 28 (R): CB 34.066 34.066 34.381 -0.315 RESID 28 (R): H 8.981 8.981 8.742 0.239 RESID 29 (C): N 121.336 121.336 119.430 1.906 RESID 29 (C): HA 5.105 5.105 5.005 0.100 RESID 29 (C): C 175.530 175.530 174.761 0.769 RESID 29 (C): CA 56.220 56.220 57.691 -1.471 RESID 29 (C): CB 41.115 41.115 26.747 14.368 RESID 29 (C): H 8.552 8.552 8.616 -0.064 RESID 30 (H): N 126.593 126.593 123.588 3.005 RESID 30 (H): HA 5.024 5.024 5.037 -0.013 RESID 30 (H): CA 54.056 54.056 53.994 0.062 RESID 30 (H): CB 34.719 34.719 32.729 1.990 RESID 30 (H): H 9.596 9.596 8.452 1.144 RESID 31 (P): HA 4.761 4.761 4.603 0.158 RESID 31 (P): C 177.727 177.727 176.391 1.336 RESID 31 (P): CA 63.070 63.070 62.672 0.398 RESID 31 (P): CB 32.474 32.474 33.120 -0.646 RESID 32 (L): N 119.176 119.176 120.824 -1.648 RESID 32 (L): HA 3.997 3.997 4.088 -0.091 RESID 32 (L): C 178.347 178.347 178.073 0.274 RESID 32 (L): CA 55.241 55.241 55.085 0.156 RESID 32 (L): CB 41.350 41.350 42.290 -0.940 RESID 32 (L): H 7.784 7.784 7.780 0.004 RESID 33 (G): N 108.803 108.803 107.775 1.028 RESID 33 (G): C 174.236 174.236 172.860 1.376 RESID 33 (G): CA 47.661 47.661 44.316 3.345 RESID 33 (G): H 8.650 8.650 7.990 0.660 RESID 34 (K): N 122.519 122.519 119.963 2.556 RESID 34 (K): HA 4.321 4.321 4.848 -0.527 RESID 34 (K): C 175.600 175.600 175.838 -0.238 RESID 34 (K): CA 54.155 54.155 54.796 -0.641 RESID 34 (K): CB 34.504 34.504 34.508 -0.004 RESID 34 (K): H 8.181 8.181 7.881 0.300 RESID 35 (L): N 120.853 120.853 120.941 -0.088 RESID 35 (L): HA 3.413 3.413 4.229 -0.816 RESID 35 (L): C 176.480 176.480 176.901 -0.421 RESID 35 (L): CA 57.784 57.784 55.382 2.402 RESID 35 (L): CB 42.114 42.114 42.559 -0.445 RESID 35 (L): H 8.257 8.257 8.353 -0.096 RESID 36 (N): N 117.105 117.105 118.812 -1.707 RESID 36 (N): HA 4.224 4.224 4.328 -0.104 RESID 36 (N): C 174.567 174.567 173.898 0.669 RESID 36 (N): CA 55.874 55.874 54.486 1.388 RESID 36 (N): CB 37.437 37.437 36.755 0.682 RESID 36 (N): H 8.985 8.985 8.592 0.393 RESID 37 (N): N 118.952 118.952 117.944 1.008 RESID 37 (N): HA 4.906 4.906 5.147 -0.241 RESID 37 (N): CA 51.807 51.807 51.017 0.790 RESID 37 (N): CB 38.386 38.386 40.177 -1.791 RESID 37 (N): H 8.324 8.324 7.656 0.668 RESID 38 (P): HA 4.896 4.896 4.487 0.409 RESID 38 (P): C 174.716 174.716 175.674 -0.958 RESID 38 (P): CA 62.411 62.411 62.600 -0.189 RESID 38 (P): CB 31.320 31.320 30.812 0.508 RESID 39 (C): N 114.232 114.232 120.681 -6.449 RESID 39 (C): HA 4.964 4.964 4.952 0.012 RESID 39 (C): C 170.806 170.806 173.182 -2.376 RESID 39 (C): CA 53.759 53.759 56.321 -2.562 RESID 39 (C): CB 48.207 48.207 30.518 17.689 RESID 39 (C): H 7.165 7.165 7.955 -0.790 RESID 40 (E): N 117.461 117.461 120.390 -2.929 RESID 40 (E): HA 4.491 4.491 4.660 -0.169 RESID 40 (E): C 174.666 174.666 176.834 -2.168 RESID 40 (E): CA 54.967 54.967 55.089 -0.122 RESID 40 (E): CB 34.744 34.744 32.680 2.064 RESID 40 (E): H 6.769 6.769 8.307 -1.538 RESID 41 (V): N 114.051 114.051 124.247 -10.196 RESID 41 (V): HA 4.286 4.286 3.860 0.426 RESID 41 (V): C 176.533 176.533 176.419 0.114 RESID 41 (V): CA 63.021 63.021 65.079 -2.058 RESID 41 (V): CB 33.696 33.696 32.101 1.595 RESID 41 (V): H 8.412 8.412 8.754 -0.342 RESID 42 (E): N 119.921 119.921 116.193 3.728 RESID 42 (E): HA 5.101 5.101 4.684 0.417 RESID 42 (E): CA 53.084 53.084 53.083 0.001 RESID 42 (E): CB 31.691 31.691 31.517 0.174 RESID 42 (E): H 7.953 7.953 7.948 0.005 RESID 43 (P): HA 3.886 3.886 3.726 0.160 RESID 43 (P): C 175.662 175.662 176.131 -0.469 RESID 43 (P): CA 62.259 62.259 62.283 -0.024 RESID 43 (P): CB 31.149 31.149 32.120 -0.971 RESID 44 (N): N 115.849 115.849 117.108 -1.259 RESID 44 (N): HA 4.619 4.619 4.498 0.121 RESID 44 (N): C 176.956 176.956 176.526 0.430 RESID 44 (N): CA 51.751 51.751 52.669 -0.918 RESID 44 (N): CB 37.966 37.966 38.486 -0.520 RESID 44 (N): H 8.075 8.075 7.933 0.142 RESID 45 (E): N 117.926 117.926 117.294 0.632 RESID 45 (E): HA 4.102 4.102 4.077 0.025 RESID 45 (E): C 176.477 176.477 176.474 0.003 RESID 45 (E): CA 58.802 58.802 58.693 0.109 RESID 45 (E): CB 28.686 28.686 29.353 -0.667 RESID 45 (E): H 9.216 9.216 8.701 0.515 RESID 46 (N): N 116.435 116.435 117.616 -1.181 RESID 46 (N): HA 4.880 4.880 4.804 0.076 RESID 46 (N): C 175.308 175.308 175.342 -0.034 RESID 46 (N): CA 52.852 52.852 53.678 -0.826 RESID 46 (N): CB 39.520 39.520 39.001 0.519 RESID 46 (N): H 7.894 7.894 8.094 -0.200 RESID 47 (G): N 107.490 107.490 106.905 0.585 RESID 47 (G): C 172.910 172.910 172.914 -0.004 RESID 47 (G): CA 45.912 45.912 44.995 0.917 RESID 47 (G): H 8.197 8.197 7.859 0.338 RESID 48 (I): N 120.052 120.052 118.593 1.459 RESID 48 (I): HA 4.077 4.077 4.506 -0.429 RESID 48 (I): C 175.172 175.172 174.620 0.552 RESID 48 (I): CA 59.968 59.968 60.043 -0.075 RESID 48 (I): CB 38.918 38.918 40.408 -1.490 RESID 48 (I): H 7.396 7.396 7.362 0.034 RESID 49 (Y): N 129.078 129.078 122.853 6.225 RESID 49 (Y): HA 4.407 4.407 4.779 -0.372 RESID 49 (Y): C 174.986 174.986 176.376 -1.390 RESID 49 (Y): CA 59.733 59.733 58.209 1.524 RESID 49 (Y): CB 38.061 38.061 40.605 -2.545 RESID 49 (Y): H 8.852 8.852 9.154 -0.302 RESID 50 (S): N 119.729 119.729 114.949 4.780 RESID 50 (S): HA 4.516 4.516 4.489 0.027 RESID 50 (S): C 174.953 174.953 175.109 -0.156 RESID 50 (S): CA 61.735 61.735 59.811 1.924 RESID 50 (S): CB 63.133 63.133 64.089 -0.956 RESID 50 (S): H 10.671 10.671 8.961 1.710 RESID 51 (Q): N 118.471 118.471 116.420 2.051 RESID 51 (Q): HA 4.010 4.010 4.200 -0.190 RESID 51 (Q): C 173.612 173.612 175.630 -2.018 RESID 51 (Q): CA 56.839 56.839 56.242 0.597 RESID 51 (Q): CB 32.892 32.892 29.550 3.342 RESID 51 (Q): H 10.268 10.268 8.127 2.141 RESID 52 (H): N 117.131 117.131 118.795 -1.664 RESID 52 (H): HA 4.616 4.616 4.600 0.016 RESID 52 (H): C 172.078 172.078 174.497 -2.419 RESID 52 (H): CA 53.582 53.582 57.123 -3.541 RESID 52 (H): CB 34.138 34.138 30.893 3.245 RESID 52 (H): H 8.370 8.370 7.837 0.533 RESID 53 (C): N 112.231 112.231 118.276 -6.045 RESID 53 (C): HA 4.416 4.416 4.580 -0.164 RESID 53 (C): CA 51.710 51.710 56.402 -4.692 RESID 53 (C): CB 39.673 39.673 29.137 10.536 RESID 53 (C): H 7.636 7.636 8.737 -1.101 RESID 54 (P): HA 5.002 5.002 4.405 0.597 RESID 54 (P): C 174.863 174.863 176.561 -1.698 RESID 54 (P): CA 63.476 63.476 62.265 1.211 RESID 54 (P): CB 32.414 32.414 32.501 -0.087 RESID 55 (C): N 116.464 116.464 118.889 -2.425 RESID 55 (C): HA 4.154 4.154 4.394 -0.240 RESID 55 (C): C 175.032 175.032 176.097 -1.065 RESID 55 (C): CA 56.052 56.052 60.969 -4.917 RESID 55 (C): CB 43.487 43.487 26.090 17.398 RESID 55 (C): H 8.571 8.571 8.828 -0.257 RESID 56 (G): N 107.523 107.523 112.923 -5.400 RESID 56 (G): C 171.606 171.606 173.849 -2.243 RESID 56 (G): CA 44.069 44.069 45.228 -1.159 RESID 56 (G): H 8.812 8.812 8.459 0.353 RESID 57 (E): N 116.413 116.413 119.628 -3.215 RESID 57 (E): HA 3.978 3.978 4.516 -0.538 RESID 57 (E): C 177.505 177.505 176.536 0.969 RESID 57 (E): CA 57.907 57.907 55.413 2.494 RESID 57 (E): CB 29.787 29.787 29.207 0.580 RESID 57 (E): H 8.151 8.151 8.048 0.103 RESID 58 (G): N 111.817 111.817 108.729 3.088 RESID 58 (G): C 173.733 173.733 173.101 0.632 RESID 58 (G): CA 45.303 45.303 45.334 -0.031 RESID 58 (G): H 8.888 8.888 8.351 0.537 RESID 59 (L): N 119.973 119.973 119.217 0.756 RESID 59 (L): HA 4.964 4.964 4.604 0.360 RESID 59 (L): C 175.593 175.593 175.889 -0.296 RESID 59 (L): CA 53.205 53.205 53.272 -0.067 RESID 59 (L): CB 45.805 45.805 44.224 1.581 RESID 59 (L): H 7.649 7.649 7.714 -0.065 RESID 60 (S): N 114.284 114.284 115.022 -0.738 RESID 60 (S): HA 4.684 4.684 4.553 0.131 RESID 60 (S): C 174.283 174.283 173.617 0.666 RESID 60 (S): CA 56.657 56.657 57.130 -0.473 RESID 60 (S): CB 65.563 65.563 65.072 0.491 RESID 60 (S): H 9.224 9.224 8.325 0.899 RESID 61 (C): N 128.535 128.535 126.613 1.922 RESID 61 (C): HA 4.667 4.667 4.399 0.268 RESID 61 (C): C 173.159 173.159 174.967 -1.808 RESID 61 (C): CA 56.023 56.023 60.029 -4.006 RESID 61 (C): CB 36.957 36.957 25.728 11.229 RESID 61 (C): H 8.974 8.974 8.853 0.121 RESID 62 (T): N 127.057 127.057 121.329 5.728 RESID 62 (T): HA 4.398 4.398 4.632 -0.234 RESID 62 (T): C 172.225 172.225 172.959 -0.734 RESID 62 (T): CA 61.913 61.913 60.715 1.198 RESID 62 (T): CB 71.935 71.935 71.435 0.500 RESID 62 (T): H 8.511 8.511 8.882 -0.371 RESID 63 (K): N 126.629 126.629 129.427 -2.798 RESID 63 (K): HA 4.653 4.653 4.131 0.522 RESID 63 (K): C 176.687 176.687 176.418 0.269 RESID 63 (K): CA 57.197 57.197 57.627 -0.430 RESID 63 (K): CB 31.865 31.865 32.226 -0.361 RESID 63 (K): H 8.703 8.703 8.847 -0.144 RESID 64 (V): N 121.648 121.648 123.543 -1.895 RESID 64 (V): HA 4.553 4.553 4.482 0.071 RESID 64 (V): C 175.765 175.765 175.713 0.052 RESID 64 (V): CA 60.679 60.679 61.394 -0.715 RESID 64 (V): CB 32.739 32.739 33.180 -0.441 RESID 64 (V): H 8.970 8.970 8.452 0.518 RESID 65 (G): N 109.277 109.277 109.377 -0.100 RESID 65 (G): C 171.482 171.482 172.306 -0.824 RESID 65 (G): CA 44.999 44.999 44.375 0.624 RESID 65 (G): H 7.676 7.676 7.601 0.075 RESID 66 (E): N 118.752 118.752 117.343 1.409 RESID 66 (E): HA 4.871 4.871 4.746 0.125 RESID 66 (E): CA 53.395 53.395 53.627 -0.232 RESID 66 (E): CB 30.503 30.503 30.006 0.497 RESID 66 (E): H 8.567 8.567 8.160 0.407 RESID 67 (P): HA 4.981 4.981 4.340 0.641 RESID 67 (P): C 176.621 176.621 176.624 -0.003 RESID 67 (P): CA 62.823 62.823 64.332 -1.509 RESID 67 (P): CB 33.399 33.399 32.367 1.032 RESID 68 (N): N 121.782 121.782 115.644 6.138 RESID 68 (N): HA 4.463 4.463 4.734 -0.271 RESID 68 (N): C 173.209 173.209 174.130 -0.921 RESID 68 (N): CA 54.001 54.001 52.326 1.675 RESID 68 (N): CB 38.618 38.618 38.229 0.389 RESID 68 (N): H 8.463 8.463 8.200 0.263 RESID 69 (K): N 120.130 120.130 123.532 -3.402 RESID 69 (K): HA 4.258 4.258 4.372 -0.114 RESID 69 (K): C 174.142 174.142 175.389 -1.247 RESID 69 (K): CA 56.249 56.249 55.545 0.704 RESID 69 (K): CB 32.283 32.283 31.857 0.426 RESID 69 (K): H 7.919 7.919 7.850 0.069 RESID 70 (L): N 128.061 128.061 125.291 2.770 RESID 70 (L): HA 5.061 5.061 4.378 0.683 RESID 70 (L): C 178.321 178.321 176.484 1.837 RESID 70 (L): CA 53.932 53.932 55.448 -1.516 RESID 70 (L): CB 43.034 43.034 42.769 0.265 RESID 70 (L): H 8.124 8.124 7.913 0.211 RESID 71 (R): N 122.594 122.594 121.457 1.137 RESID 71 (R): HA 5.014 5.014 4.895 0.119 RESID 71 (R): C 176.757 176.757 175.124 1.633 RESID 71 (R): CA 53.604 53.604 54.978 -1.374 RESID 71 (R): CB 35.827 35.827 34.677 1.150 RESID 71 (R): H 9.143 9.143 8.805 0.338 RESID 72 (C): N 119.113 119.113 122.504 -3.391 RESID 72 (C): HA 5.013 5.013 4.581 0.432 RESID 72 (C): C 175.776 175.776 174.030 1.746 RESID 72 (C): CA 54.978 54.978 60.566 -5.588 RESID 72 (C): CB 40.923 40.923 27.167 13.756 RESID 72 (C): H 8.512 8.512 8.554 -0.042 RESID 73 (Q): N 125.642 125.642 122.958 2.684 RESID 73 (Q): HA 4.736 4.736 4.451 0.285 RESID 73 (Q): C 174.367 174.367 174.108 0.259 RESID 73 (Q): CA 54.148 54.148 54.623 -0.475 RESID 73 (Q): CB 33.236 33.236 32.408 0.828 RESID 73 (Q): H 9.228 9.228 8.177 1.051 RESID 74 (E): N 121.726 121.726 125.992 -4.266 RESID 74 (E): HA 4.293 4.293 4.254 0.039 RESID 74 (E): C 176.630 176.630 176.476 0.154 RESID 74 (E): CA 57.708 57.708 57.580 0.128 RESID 74 (E): CB 30.034 30.034 29.632 0.402 RESID 74 (E): H 8.949 8.949 8.727 0.222 RESID 75 (E): N 123.739 123.739 126.572 -2.833 RESID 75 (E): HA 4.261 4.261 4.231 0.030 RESID 75 (E): C 175.368 175.368 175.471 -0.103 RESID 75 (E): CA 56.714 56.714 56.985 -0.271 RESID 75 (E): CB 30.493 30.493 30.613 -0.121 RESID 75 (E): H 8.240 8.240 8.239 0.001 N HA C CA CB H RESID 3 (T): -3.043 -0.121 ----- -0.524 0.898 -0.145 RESID 4 (C): -1.460 0.244 0.174 -5.133 8.652 0.012 RESID 5 (G): 7.041 ----- 0.550 1.764 ----- 0.769 RESID 6 (G): -0.410 ----- -0.899 0.112 ----- 0.200 RESID 7 (K): -1.990 -0.060 -0.606 -0.509 -0.114 -0.251 RESID 8 (Q): 2.510 -0.309 0.741 -0.729 -0.820 0.234 RESID 9 (C): 1.296 0.136 1.905 -5.670 5.891 -0.003 RESID 10 (K): 0.704 0.124 ----- -0.194 -1.269 0.479 RESID 11 (P): ----- -0.067 -1.097 0.975 -0.101 ----- RESID 12 (N): 2.022 0.023 1.200 -0.291 -1.088 0.038 RESID 13 (S): 2.001 0.381 -2.202 1.631 2.454 0.246 RESID 14 (C): -1.374 0.355 ----- -0.638 12.380 1.923 RESID 15 (C): -3.617 0.642 ----- ----- 12.351 0.051 RESID 16 (V): 1.523 0.033 0.992 -0.432 0.518 0.517 RESID 17 (Q): -2.555 -0.483 0.566 2.582 0.388 -0.003 RESID 18 (N): -4.756 -0.229 1.213 0.858 -0.911 0.384 RESID 19 (S): 0.977 -0.395 0.235 1.604 -0.951 0.484 RESID 20 (H): -1.569 -0.056 -0.715 0.063 -0.127 -0.013 RESID 21 (G): 3.873 ----- -0.917 -0.269 ----- -0.270 RESID 22 (K): 0.953 -0.040 -0.147 0.502 -0.186 -0.007 RESID 23 (G): 1.568 ----- -0.167 0.388 ----- 0.115 RESID 24 (K): -1.076 -0.149 0.768 1.357 0.175 0.164 RESID 25 (D): -1.667 0.286 -0.117 -0.784 1.540 -0.216 RESID 26 (S): -1.004 -0.078 ----- 1.451 -1.182 0.528 RESID 27 (P): ----- 0.119 -0.957 0.393 -0.074 ----- RESID 28 (R): 0.403 0.069 0.719 -0.562 -0.315 0.239 RESID 29 (C): 1.906 0.100 0.769 -1.471 14.368 -0.064 RESID 30 (H): 3.005 -0.013 ----- 0.062 1.990 1.144 RESID 31 (P): ----- 0.158 1.336 0.398 -0.646 ----- RESID 32 (L): -1.648 -0.091 0.274 0.156 -0.940 0.004 RESID 33 (G): 1.028 ----- 1.376 3.345 ----- 0.660 RESID 34 (K): 2.556 -0.527 -0.238 -0.641 -0.004 0.300 RESID 35 (L): -0.088 -0.816 -0.421 2.402 -0.445 -0.096 RESID 36 (N): -1.707 -0.104 0.669 1.388 0.682 0.393 RESID 37 (N): 1.008 -0.241 ----- 0.790 -1.791 0.668 RESID 38 (P): ----- 0.409 -0.958 -0.189 0.508 ----- RESID 39 (C): -6.449 0.012 -2.376 -2.562 17.689 -0.790 RESID 40 (E): -2.929 -0.169 -2.168 -0.122 2.064 -1.538 RESID 41 (V): -10.196 0.426 0.114 -2.058 1.595 -0.342 RESID 42 (E): 3.728 0.417 ----- 0.001 0.174 0.005 RESID 43 (P): ----- 0.160 -0.469 -0.024 -0.971 ----- RESID 44 (N): -1.259 0.121 0.430 -0.918 -0.520 0.142 RESID 45 (E): 0.632 0.025 0.003 0.109 -0.667 0.515 RESID 46 (N): -1.181 0.076 -0.034 -0.826 0.519 -0.200 RESID 47 (G): 0.585 ----- -0.004 0.917 ----- 0.338 RESID 48 (I): 1.459 -0.429 0.552 -0.075 -1.490 0.034 RESID 49 (Y): 6.225 -0.372 -1.390 1.524 -2.545 -0.302 RESID 50 (S): 4.780 0.027 -0.156 1.924 -0.956 1.710 RESID 51 (Q): 2.051 -0.190 -2.018 0.597 3.342 2.141 RESID 52 (H): -1.664 0.016 -2.419 -3.541 3.245 0.533 RESID 53 (C): -6.045 -0.164 ----- -4.692 10.536 -1.101 RESID 54 (P): ----- 0.597 -1.698 1.211 -0.087 ----- RESID 55 (C): -2.425 -0.240 -1.065 -4.917 17.398 -0.257 RESID 56 (G): -5.400 ----- -2.243 -1.159 ----- 0.353 RESID 57 (E): -3.215 -0.538 0.969 2.494 0.580 0.103 RESID 58 (G): 3.088 ----- 0.632 -0.031 ----- 0.537 RESID 59 (L): 0.756 0.360 -0.296 -0.067 1.581 -0.065 RESID 60 (S): -0.738 0.131 0.666 -0.473 0.491 0.899 RESID 61 (C): 1.922 0.268 -1.808 -4.006 11.229 0.121 RESID 62 (T): 5.728 -0.234 -0.734 1.198 0.500 -0.371 RESID 63 (K): -2.798 0.522 0.269 -0.430 -0.361 -0.144 RESID 64 (V): -1.895 0.071 0.052 -0.715 -0.441 0.518 RESID 65 (G): -0.100 ----- -0.824 0.624 ----- 0.075 RESID 66 (E): 1.409 0.125 ----- -0.232 0.497 0.407 RESID 67 (P): ----- 0.641 -0.003 -1.509 1.032 ----- RESID 68 (N): 6.138 -0.271 -0.921 1.675 0.389 0.263 RESID 69 (K): -3.402 -0.114 -1.247 0.704 0.426 0.069 RESID 70 (L): 2.770 0.683 1.837 -1.516 0.265 0.211 RESID 71 (R): 1.137 0.119 1.633 -1.374 1.150 0.338 RESID 72 (C): -3.391 0.432 1.746 -5.588 13.756 -0.042 RESID 73 (Q): 2.684 0.285 0.259 -0.475 0.828 1.051 RESID 74 (E): -4.266 0.039 0.154 0.128 0.402 0.222 RESID 75 (E): -2.833 0.030 -0.103 -0.271 -0.121 0.001 DATA CS_STAT_INFO N RMS: 3.164 ppm Count: 67 Average Difference: 0.143 +/- 3.185 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 83 Average Difference: -0.053 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 1.088 ppm Count: 64 Average Difference: 0.145 +/- 1.087 ppm DATA CS_STAT_INFO CA RMS: 1.859 ppm Count: 73 Average Difference: 0.280 +/- 1.851 ppm DATA CS_STAT_INFO CB RMS: 5.173 ppm Count: 65 Average Difference: -2.074 +/- 4.776 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 67 Average Difference: -0.207 +/- 0.570 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.677 121.677 123.546 -1.869 RESID 2 (V): HA 4.295 4.295 4.211 0.084 RESID 2 (V): C 174.704 174.704 174.576 0.128 RESID 2 (V): CA 62.162 62.162 62.759 -0.597 RESID 2 (V): CB 33.868 33.868 32.798 1.070 RESID 2 (V): H 8.624 8.624 8.819 -0.195 RESID 3 (T): N 119.822 119.822 121.682 -1.860 RESID 3 (T): HA 4.795 4.795 4.953 -0.158 RESID 3 (T): CA 61.046 61.046 61.681 -0.635 RESID 3 (T): CB 70.494 70.494 70.257 0.237 RESID 3 (T): H 8.231 8.231 8.240 -0.009 RESID 4 (C): N 122.836 122.836 123.753 -0.917 RESID 4 (C): HA 4.966 4.966 4.763 0.203 RESID 4 (C): C 175.697 175.697 175.027 0.670 RESID 4 (C): CA 52.870 52.870 59.110 -6.240 RESID 4 (C): CB 38.872 38.872 31.254 7.618 RESID 4 (C): H 8.892 8.892 9.099 -0.207 RESID 5 (G): N 118.846 118.846 110.253 8.593 RESID 5 (G): C 175.371 175.371 174.953 0.418 RESID 5 (G): CA 47.335 47.335 45.920 1.415 RESID 5 (G): H 9.717 9.717 8.949 0.768 RESID 6 (G): N 105.079 105.079 105.127 -0.048 RESID 6 (G): C 173.435 173.435 174.006 -0.571 RESID 6 (G): CA 44.893 44.893 45.136 -0.243 RESID 6 (G): H 8.486 8.486 8.397 0.089 RESID 7 (K): N 119.945 119.945 118.709 1.236 RESID 7 (K): HA 4.595 4.595 4.599 -0.004 RESID 7 (K): C 174.892 174.892 174.702 0.190 RESID 7 (K): CA 54.257 54.257 54.790 -0.533 RESID 7 (K): CB 34.235 34.235 36.188 -1.953 RESID 7 (K): H 7.443 7.443 7.644 -0.202 RESID 8 (Q): N 122.168 122.168 120.759 1.409 RESID 8 (Q): HA 4.425 4.425 4.652 -0.227 RESID 8 (Q): C 176.520 176.520 175.488 1.032 RESID 8 (Q): CA 55.891 55.891 56.232 -0.341 RESID 8 (Q): CB 29.176 29.176 30.060 -0.884 RESID 8 (Q): H 8.640 8.640 8.572 0.068 RESID 9 (C): N 124.437 124.437 123.568 0.869 RESID 9 (C): HA 4.948 4.948 4.776 0.172 RESID 9 (C): C 176.331 176.331 174.418 1.913 RESID 9 (C): CA 52.336 52.336 58.135 -5.799 RESID 9 (C): CB 36.773 36.773 30.741 6.032 RESID 9 (C): H 8.758 8.758 8.604 0.154 RESID 10 (K): N 122.375 122.375 120.925 1.450 RESID 10 (K): HA 4.419 4.419 4.572 -0.153 RESID 10 (K): CA 55.861 55.861 54.843 1.018 RESID 10 (K): CB 30.876 30.876 32.393 -1.517 RESID 10 (K): H 8.878 8.878 8.346 0.532 RESID 11 (P): HA 4.346 4.346 4.405 -0.059 RESID 11 (P): C 175.600 175.600 176.760 -1.160 RESID 11 (P): CA 64.060 64.060 63.233 0.827 RESID 11 (P): CB 32.059 32.059 32.119 -0.060 RESID 12 (N): N 116.452 116.452 114.082 2.370 RESID 12 (N): HA 4.375 4.375 4.351 0.024 RESID 12 (N): C 174.843 174.843 173.756 1.087 RESID 12 (N): CA 54.064 54.064 54.677 -0.613 RESID 12 (N): CB 36.825 36.825 38.005 -1.180 RESID 12 (N): H 8.740 8.740 8.744 -0.004 RESID 13 (S): N 114.112 114.112 112.240 1.872 RESID 13 (S): HA 5.534 5.534 5.179 0.355 RESID 13 (S): C 171.947 171.947 173.548 -1.601 RESID 13 (S): CA 58.262 58.262 57.181 1.081 RESID 13 (S): CB 67.397 67.397 65.947 1.450 RESID 13 (S): H 7.941 7.941 7.658 0.283 RESID 14 (C): N 120.894 120.894 120.514 0.380 RESID 14 (C): HA 5.126 5.126 4.782 0.344 RESID 14 (C): CA 56.032 56.032 56.793 -0.761 RESID 14 (C): CB 42.371 42.371 29.872 12.499 RESID 14 (C): H 9.868 9.868 8.127 1.741 RESID 15 (C): N 118.121 118.121 120.771 -2.650 RESID 15 (C): HA 5.528 5.528 5.472 0.056 RESID 15 (C): CB 38.295 38.295 26.695 11.600 RESID 15 (C): H 8.957 8.957 8.962 -0.005 RESID 16 (V): N 120.961 120.961 118.596 2.365 RESID 16 (V): HA 4.854 4.854 4.886 -0.031 RESID 16 (V): C 175.555 175.555 174.486 1.069 RESID 16 (V): CA 58.847 58.847 60.496 -1.649 RESID 16 (V): CB 34.657 34.657 34.214 0.443 RESID 16 (V): H 8.926 8.926 8.557 0.369 RESID 17 (Q): N 121.824 121.824 126.626 -4.802 RESID 17 (Q): HA 4.150 4.150 4.399 -0.249 RESID 17 (Q): C 174.889 174.889 175.116 -0.227 RESID 17 (Q): CA 56.677 56.677 55.659 1.018 RESID 17 (Q): CB 30.632 30.632 29.988 0.644 RESID 17 (Q): H 8.310 8.310 8.481 -0.171 RESID 18 (N): N 120.596 120.596 125.352 -4.756 RESID 18 (N): HA 4.677 4.677 4.861 -0.184 RESID 18 (N): C 175.315 175.315 174.540 0.775 RESID 18 (N): CA 53.349 53.349 53.026 0.323 RESID 18 (N): CB 39.089 39.089 38.977 0.112 RESID 18 (N): H 8.668 8.668 8.659 0.009 RESID 19 (S): N 116.881 116.881 114.995 1.886 RESID 19 (S): HA 4.374 4.374 4.417 -0.043 RESID 19 (S): C 174.661 174.661 174.267 0.394 RESID 19 (S): CA 58.809 58.809 58.480 0.329 RESID 19 (S): CB 63.800 63.800 63.873 -0.073 RESID 19 (S): H 8.444 8.444 7.801 0.643 RESID 20 (H): N 120.164 120.164 124.432 -4.268 RESID 20 (H): HA 4.688 4.688 4.658 0.030 RESID 20 (H): C 175.089 175.089 175.329 -0.240 RESID 20 (H): CA 55.800 55.800 55.815 -0.015 RESID 20 (H): CB 29.470 29.470 29.643 -0.173 RESID 20 (H): H 8.506 8.506 8.588 -0.082 RESID 21 (G): N 109.894 109.894 108.935 0.959 RESID 21 (G): C 174.060 174.060 174.727 -0.667 RESID 21 (G): CA 45.429 45.429 45.400 0.029 RESID 21 (G): H 8.294 8.294 8.123 0.171 RESID 22 (K): N 120.838 120.838 120.308 0.530 RESID 22 (K): HA 4.308 4.308 4.302 0.006 RESID 22 (K): C 177.137 177.137 177.624 -0.487 RESID 22 (K): CA 56.371 56.371 56.567 -0.196 RESID 22 (K): CB 32.558 32.558 33.333 -0.775 RESID 22 (K): H 8.325 8.325 8.067 0.258 RESID 23 (G): N 110.032 110.032 107.041 2.991 RESID 23 (G): C 173.966 173.966 174.134 -0.168 RESID 23 (G): CA 45.213 45.213 44.767 0.446 RESID 23 (G): H 8.400 8.400 8.457 -0.057 RESID 24 (K): N 120.590 120.590 121.403 -0.813 RESID 24 (K): HA 4.360 4.360 4.488 -0.128 RESID 24 (K): C 176.125 176.125 175.006 1.119 RESID 24 (K): CA 56.047 56.047 55.276 0.771 RESID 24 (K): CB 32.997 32.997 33.513 -0.516 RESID 24 (K): H 8.150 8.150 8.103 0.047 RESID 25 (D): N 121.857 121.857 126.532 -4.675 RESID 25 (D): HA 4.689 4.689 4.526 0.163 RESID 25 (D): C 175.782 175.782 175.197 0.585 RESID 25 (D): CA 54.024 54.024 55.128 -1.104 RESID 25 (D): CB 41.872 41.872 40.869 1.003 RESID 25 (D): H 8.348 8.348 8.640 -0.292 RESID 26 (S): N 116.768 116.768 117.833 -1.065 RESID 26 (S): HA 4.754 4.754 4.771 -0.017 RESID 26 (S): CA 56.681 56.681 54.698 1.983 RESID 26 (S): CB 63.435 63.435 64.088 -0.653 RESID 26 (S): H 8.332 8.332 7.982 0.350 RESID 27 (P): HA 4.758 4.758 4.800 -0.042 RESID 27 (P): C 175.545 175.545 176.529 -0.984 RESID 27 (P): CA 63.071 63.071 62.614 0.457 RESID 27 (P): CB 32.542 32.542 32.592 -0.050 RESID 28 (R): N 119.387 119.387 119.241 0.146 RESID 28 (R): HA 4.750 4.750 4.666 0.084 RESID 28 (R): C 175.084 175.084 174.696 0.388 RESID 28 (R): CA 54.233 54.233 54.836 -0.603 RESID 28 (R): CB 34.066 34.066 34.141 -0.075 RESID 28 (R): H 8.981 8.981 8.598 0.383 RESID 29 (C): N 121.336 121.336 120.199 1.137 RESID 29 (C): HA 5.105 5.105 5.046 0.059 RESID 29 (C): C 175.530 175.530 174.796 0.734 RESID 29 (C): CA 56.220 56.220 57.466 -1.246 RESID 29 (C): CB 41.115 41.115 26.230 14.885 RESID 29 (C): H 8.552 8.552 8.679 -0.127 RESID 30 (H): N 126.593 126.593 125.315 1.278 RESID 30 (H): HA 5.024 5.024 5.055 -0.031 RESID 30 (H): CA 54.056 54.056 53.952 0.104 RESID 30 (H): CB 34.719 34.719 32.104 2.615 RESID 30 (H): H 9.596 9.596 8.494 1.102 RESID 31 (P): HA 4.761 4.761 4.487 0.274 RESID 31 (P): C 177.727 177.727 176.367 1.360 RESID 31 (P): CA 63.070 63.070 62.677 0.393 RESID 31 (P): CB 32.474 32.474 33.026 -0.552 RESID 32 (L): N 119.176 119.176 121.332 -2.156 RESID 32 (L): HA 3.997 3.997 4.108 -0.111 RESID 32 (L): C 178.347 178.347 178.201 0.146 RESID 32 (L): CA 55.241 55.241 55.013 0.228 RESID 32 (L): CB 41.350 41.350 42.168 -0.818 RESID 32 (L): H 7.784 7.784 7.792 -0.008 RESID 33 (G): N 108.803 108.803 109.523 -0.720 RESID 33 (G): C 174.236 174.236 172.990 1.246 RESID 33 (G): CA 47.661 47.661 44.989 2.672 RESID 33 (G): H 8.650 8.650 8.171 0.479 RESID 34 (K): N 122.519 122.519 119.993 2.526 RESID 34 (K): HA 4.321 4.321 5.090 -0.769 RESID 34 (K): C 175.600 175.600 175.410 0.190 RESID 34 (K): CA 54.155 54.155 54.900 -0.745 RESID 34 (K): CB 34.504 34.504 34.591 -0.087 RESID 34 (K): H 8.181 8.181 7.950 0.231 RESID 35 (L): N 120.853 120.853 120.842 0.011 RESID 35 (L): HA 3.413 3.413 4.284 -0.871 RESID 35 (L): C 176.480 176.480 176.701 -0.221 RESID 35 (L): CA 57.784 57.784 55.221 2.563 RESID 35 (L): CB 42.114 42.114 42.504 -0.390 RESID 35 (L): H 8.257 8.257 8.309 -0.052 RESID 36 (N): N 117.105 117.105 118.917 -1.812 RESID 36 (N): HA 4.224 4.224 4.278 -0.054 RESID 36 (N): C 174.567 174.567 173.857 0.710 RESID 36 (N): CA 55.874 55.874 54.323 1.551 RESID 36 (N): CB 37.437 37.437 36.217 1.220 RESID 36 (N): H 8.985 8.985 8.556 0.429 RESID 37 (N): N 118.952 118.952 117.173 1.779 RESID 37 (N): HA 4.906 4.906 5.170 -0.264 RESID 37 (N): CA 51.807 51.807 50.836 0.971 RESID 37 (N): CB 38.386 38.386 40.554 -2.168 RESID 37 (N): H 8.324 8.324 7.654 0.670 RESID 38 (P): HA 4.896 4.896 4.522 0.374 RESID 38 (P): C 174.716 174.716 175.678 -0.962 RESID 38 (P): CA 62.411 62.411 62.634 -0.223 RESID 38 (P): CB 31.320 31.320 30.811 0.509 RESID 39 (C): N 114.232 114.232 120.782 -6.550 RESID 39 (C): HA 4.964 4.964 4.955 0.009 RESID 39 (C): C 170.806 170.806 173.209 -2.403 RESID 39 (C): CA 53.759 53.759 56.233 -2.474 RESID 39 (C): CB 48.207 48.207 30.524 17.683 RESID 39 (C): H 7.165 7.165 7.818 -0.653 RESID 40 (E): N 117.461 117.461 121.227 -3.766 RESID 40 (E): HA 4.491 4.491 4.634 -0.143 RESID 40 (E): C 174.666 174.666 176.859 -2.193 RESID 40 (E): CA 54.967 54.967 54.761 0.206 RESID 40 (E): CB 34.744 34.744 32.357 2.387 RESID 40 (E): H 6.769 6.769 8.254 -1.485 RESID 41 (V): N 114.051 114.051 124.752 -10.701 RESID 41 (V): HA 4.286 4.286 3.906 0.380 RESID 41 (V): C 176.533 176.533 176.642 -0.109 RESID 41 (V): CA 63.021 63.021 65.085 -2.063 RESID 41 (V): CB 33.696 33.696 31.748 1.948 RESID 41 (V): H 8.412 8.412 8.737 -0.325 RESID 42 (E): N 119.921 119.921 116.875 3.046 RESID 42 (E): HA 5.101 5.101 4.749 0.352 RESID 42 (E): CA 53.084 53.084 53.230 -0.146 RESID 42 (E): CB 31.691 31.691 31.388 0.303 RESID 42 (E): H 7.953 7.953 7.953 -0.000 RESID 43 (P): HA 3.886 3.886 3.655 0.231 RESID 43 (P): C 175.662 175.662 176.406 -0.744 RESID 43 (P): CA 62.259 62.259 62.122 0.137 RESID 43 (P): CB 31.149 31.149 32.148 -0.999 RESID 44 (N): N 115.849 115.849 117.055 -1.206 RESID 44 (N): HA 4.619 4.619 4.486 0.133 RESID 44 (N): C 176.956 176.956 176.549 0.407 RESID 44 (N): CA 51.751 51.751 52.709 -0.958 RESID 44 (N): CB 37.966 37.966 38.459 -0.493 RESID 44 (N): H 8.075 8.075 7.928 0.147 RESID 45 (E): N 117.926 117.926 117.528 0.398 RESID 45 (E): HA 4.102 4.102 4.069 0.033 RESID 45 (E): C 176.477 176.477 176.560 -0.083 RESID 45 (E): CA 58.802 58.802 58.714 0.088 RESID 45 (E): CB 28.686 28.686 29.351 -0.664 RESID 45 (E): H 9.216 9.216 8.704 0.512 RESID 46 (N): N 116.435 116.435 117.716 -1.281 RESID 46 (N): HA 4.880 4.880 4.786 0.094 RESID 46 (N): C 175.308 175.308 175.364 -0.056 RESID 46 (N): CA 52.852 52.852 53.617 -0.765 RESID 46 (N): CB 39.520 39.520 39.109 0.411 RESID 46 (N): H 7.894 7.894 8.145 -0.251 RESID 47 (G): N 107.490 107.490 106.941 0.549 RESID 47 (G): C 172.910 172.910 172.869 0.041 RESID 47 (G): CA 45.912 45.912 45.000 0.912 RESID 47 (G): H 8.197 8.197 7.865 0.332 RESID 48 (I): N 120.052 120.052 118.522 1.530 RESID 48 (I): HA 4.077 4.077 4.462 -0.385 RESID 48 (I): C 175.172 175.172 174.525 0.647 RESID 48 (I): CA 59.968 59.968 60.022 -0.054 RESID 48 (I): CB 38.918 38.918 40.436 -1.518 RESID 48 (I): H 7.396 7.396 7.348 0.048 RESID 49 (Y): N 129.078 129.078 122.524 6.554 RESID 49 (Y): HA 4.407 4.407 4.774 -0.367 RESID 49 (Y): C 174.986 174.986 176.257 -1.271 RESID 49 (Y): CA 59.733 59.733 58.444 1.289 RESID 49 (Y): CB 38.061 38.061 40.603 -2.542 RESID 49 (Y): H 8.852 8.852 9.131 -0.279 RESID 50 (S): N 119.729 119.729 114.627 5.102 RESID 50 (S): HA 4.516 4.516 4.564 -0.048 RESID 50 (S): C 174.953 174.953 175.039 -0.086 RESID 50 (S): CA 61.735 61.735 59.944 1.791 RESID 50 (S): CB 63.133 63.133 64.284 -1.151 RESID 50 (S): H 10.671 10.671 8.976 1.695 RESID 51 (Q): N 118.471 118.471 116.060 2.411 RESID 51 (Q): HA 4.010 4.010 4.165 -0.155 RESID 51 (Q): C 173.612 173.612 175.788 -2.176 RESID 51 (Q): CA 56.839 56.839 56.215 0.624 RESID 51 (Q): CB 32.892 32.892 29.456 3.436 RESID 51 (Q): H 10.268 10.268 8.111 2.157 RESID 52 (H): N 117.131 117.131 118.693 -1.562 RESID 52 (H): HA 4.616 4.616 4.608 0.008 RESID 52 (H): C 172.078 172.078 174.430 -2.352 RESID 52 (H): CA 53.582 53.582 57.027 -3.445 RESID 52 (H): CB 34.138 34.138 30.888 3.250 RESID 52 (H): H 8.370 8.370 7.784 0.586 RESID 53 (C): N 112.231 112.231 118.445 -6.214 RESID 53 (C): HA 4.416 4.416 4.562 -0.146 RESID 53 (C): CA 51.710 51.710 56.434 -4.724 RESID 53 (C): CB 39.673 39.673 29.111 10.562 RESID 53 (C): H 7.636 7.636 8.741 -1.105 RESID 54 (P): HA 5.002 5.002 4.362 0.640 RESID 54 (P): C 174.863 174.863 176.627 -1.764 RESID 54 (P): CA 63.476 63.476 62.227 1.249 RESID 54 (P): CB 32.414 32.414 32.443 -0.029 RESID 55 (C): N 116.464 116.464 118.342 -1.878 RESID 55 (C): HA 4.154 4.154 4.351 -0.197 RESID 55 (C): C 175.032 175.032 176.018 -0.986 RESID 55 (C): CA 56.052 56.052 61.271 -5.219 RESID 55 (C): CB 43.487 43.487 26.032 17.456 RESID 55 (C): H 8.571 8.571 8.741 -0.170 RESID 56 (G): N 107.523 107.523 112.298 -4.775 RESID 56 (G): C 171.606 171.606 173.675 -2.069 RESID 56 (G): CA 44.069 44.069 45.477 -1.409 RESID 56 (G): H 8.812 8.812 8.670 0.142 RESID 57 (E): N 116.413 116.413 119.250 -2.837 RESID 57 (E): HA 3.978 3.978 4.495 -0.517 RESID 57 (E): C 177.505 177.505 176.426 1.079 RESID 57 (E): CA 57.907 57.907 55.574 2.333 RESID 57 (E): CB 29.787 29.787 29.414 0.373 RESID 57 (E): H 8.151 8.151 8.005 0.146 RESID 58 (G): N 111.817 111.817 108.670 3.147 RESID 58 (G): C 173.733 173.733 173.074 0.659 RESID 58 (G): CA 45.303 45.303 45.172 0.131 RESID 58 (G): H 8.888 8.888 8.254 0.634 RESID 59 (L): N 119.973 119.973 119.100 0.873 RESID 59 (L): HA 4.964 4.964 4.694 0.270 RESID 59 (L): C 175.593 175.593 175.991 -0.398 RESID 59 (L): CA 53.205 53.205 53.389 -0.184 RESID 59 (L): CB 45.805 45.805 44.344 1.461 RESID 59 (L): H 7.649 7.649 7.717 -0.068 RESID 60 (S): N 114.284 114.284 115.215 -0.931 RESID 60 (S): HA 4.684 4.684 4.561 0.123 RESID 60 (S): C 174.283 174.283 173.213 1.070 RESID 60 (S): CA 56.657 56.657 57.129 -0.472 RESID 60 (S): CB 65.563 65.563 65.153 0.411 RESID 60 (S): H 9.224 9.224 8.434 0.790 RESID 61 (C): N 128.535 128.535 125.606 2.929 RESID 61 (C): HA 4.667 4.667 4.387 0.280 RESID 61 (C): C 173.159 173.159 175.137 -1.978 RESID 61 (C): CA 56.023 56.023 59.851 -3.828 RESID 61 (C): CB 36.957 36.957 25.364 11.593 RESID 61 (C): H 8.974 8.974 8.886 0.088 RESID 62 (T): N 127.057 127.057 120.990 6.067 RESID 62 (T): HA 4.398 4.398 4.589 -0.191 RESID 62 (T): C 172.225 172.225 173.107 -0.882 RESID 62 (T): CA 61.913 61.913 61.141 0.772 RESID 62 (T): CB 71.935 71.935 71.607 0.328 RESID 62 (T): H 8.511 8.511 8.931 -0.420 RESID 63 (K): N 126.629 126.629 129.824 -3.195 RESID 63 (K): HA 4.653 4.653 4.504 0.149 RESID 63 (K): C 176.687 176.687 176.599 0.088 RESID 63 (K): CA 57.197 57.197 57.251 -0.054 RESID 63 (K): CB 31.865 31.865 32.432 -0.567 RESID 63 (K): H 8.703 8.703 8.846 -0.143 RESID 64 (V): N 121.648 121.648 121.254 0.394 RESID 64 (V): HA 4.553 4.553 4.580 -0.027 RESID 64 (V): C 175.765 175.765 174.941 0.824 RESID 64 (V): CA 60.679 60.679 61.039 -0.360 RESID 64 (V): CB 32.739 32.739 32.560 0.179 RESID 64 (V): H 8.970 8.970 9.108 -0.138 RESID 65 (G): N 109.277 109.277 109.901 -0.624 RESID 65 (G): C 171.482 171.482 172.039 -0.557 RESID 65 (G): CA 44.999 44.999 45.322 -0.323 RESID 65 (G): H 7.676 7.676 7.486 0.190 RESID 66 (E): N 118.752 118.752 118.065 0.687 RESID 66 (E): HA 4.871 4.871 4.826 0.045 RESID 66 (E): CA 53.395 53.395 53.296 0.099 RESID 66 (E): CB 30.503 30.503 30.057 0.446 RESID 66 (E): H 8.567 8.567 8.251 0.316 RESID 67 (P): HA 4.981 4.981 4.404 0.577 RESID 67 (P): C 176.621 176.621 176.994 -0.373 RESID 67 (P): CA 62.823 62.823 64.763 -1.940 RESID 67 (P): CB 33.399 33.399 32.188 1.211 RESID 68 (N): N 121.782 121.782 115.855 5.927 RESID 68 (N): HA 4.463 4.463 4.790 -0.327 RESID 68 (N): C 173.209 173.209 173.552 -0.343 RESID 68 (N): CA 54.001 54.001 52.546 1.455 RESID 68 (N): CB 38.618 38.618 38.670 -0.052 RESID 68 (N): H 8.463 8.463 8.286 0.177 RESID 69 (K): N 120.130 120.130 122.974 -2.844 RESID 69 (K): HA 4.258 4.258 4.169 0.089 RESID 69 (K): C 174.142 174.142 174.893 -0.751 RESID 69 (K): CA 56.249 56.249 57.133 -0.884 RESID 69 (K): CB 32.283 32.283 32.249 0.034 RESID 69 (K): H 7.919 7.919 7.634 0.285 RESID 70 (L): N 128.061 128.061 127.284 0.777 RESID 70 (L): HA 5.061 5.061 4.801 0.260 RESID 70 (L): C 178.321 178.321 176.102 2.219 RESID 70 (L): CA 53.932 53.932 54.226 -0.294 RESID 70 (L): CB 43.034 43.034 44.648 -1.614 RESID 70 (L): H 8.124 8.124 8.152 -0.028 RESID 71 (R): N 122.594 122.594 121.079 1.515 RESID 71 (R): HA 5.014 5.014 5.081 -0.067 RESID 71 (R): C 176.757 176.757 175.108 1.649 RESID 71 (R): CA 53.604 53.604 53.168 0.436 RESID 71 (R): CB 35.827 35.827 34.691 1.136 RESID 71 (R): H 9.143 9.143 9.116 0.027 RESID 72 (C): N 119.113 119.113 120.550 -1.437 RESID 72 (C): HA 5.013 5.013 4.550 0.463 RESID 72 (C): C 175.776 175.776 174.219 1.557 RESID 72 (C): CA 54.978 54.978 60.282 -5.303 RESID 72 (C): CB 40.923 40.923 27.297 13.627 RESID 72 (C): H 8.512 8.512 8.449 0.063 RESID 73 (Q): N 125.642 125.642 122.881 2.761 RESID 73 (Q): HA 4.736 4.736 4.535 0.201 RESID 73 (Q): C 174.367 174.367 174.373 -0.006 RESID 73 (Q): CA 54.148 54.148 54.569 -0.421 RESID 73 (Q): CB 33.236 33.236 32.864 0.372 RESID 73 (Q): H 9.228 9.228 8.213 1.015 RESID 74 (E): N 121.726 121.726 125.108 -3.382 RESID 74 (E): HA 4.293 4.293 4.257 0.036 RESID 74 (E): C 176.630 176.630 176.215 0.415 RESID 74 (E): CA 57.708 57.708 56.974 0.735 RESID 74 (E): CB 30.034 30.034 29.359 0.675 RESID 74 (E): H 8.949 8.949 8.683 0.266 RESID 75 (E): N 123.739 123.739 127.150 -3.411 RESID 75 (E): HA 4.261 4.261 4.224 0.037 RESID 75 (E): C 175.368 175.368 175.810 -0.442 RESID 75 (E): CA 56.714 56.714 56.756 -0.042 RESID 75 (E): CB 30.493 30.493 30.793 -0.300 RESID 75 (E): H 8.240 8.240 8.055 0.185 N HA C CA CB H RESID 3 (T): -1.860 -0.158 ----- -0.635 0.237 -0.009 RESID 4 (C): -0.917 0.203 0.670 -6.240 7.618 -0.207 RESID 5 (G): 8.593 ----- 0.418 1.415 ----- 0.768 RESID 6 (G): -0.048 ----- -0.571 -0.243 ----- 0.089 RESID 7 (K): 1.236 -0.004 0.190 -0.533 -1.953 -0.202 RESID 8 (Q): 1.409 -0.227 1.032 -0.341 -0.884 0.068 RESID 9 (C): 0.869 0.172 1.913 -5.799 6.032 0.154 RESID 10 (K): 1.450 -0.153 ----- 1.018 -1.517 0.532 RESID 11 (P): ----- -0.059 -1.160 0.827 -0.060 ----- RESID 12 (N): 2.370 0.024 1.087 -0.613 -1.180 -0.004 RESID 13 (S): 1.872 0.355 -1.601 1.081 1.450 0.283 RESID 14 (C): 0.380 0.344 ----- -0.761 12.499 1.741 RESID 15 (C): -2.650 0.056 ----- ----- 11.600 -0.005 RESID 16 (V): 2.365 -0.031 1.069 -1.649 0.443 0.369 RESID 17 (Q): -4.802 -0.249 -0.227 1.018 0.644 -0.171 RESID 18 (N): -4.756 -0.184 0.775 0.323 0.112 0.009 RESID 19 (S): 1.886 -0.043 0.394 0.329 -0.073 0.643 RESID 20 (H): -4.268 0.030 -0.240 -0.015 -0.173 -0.082 RESID 21 (G): 0.959 ----- -0.667 0.029 ----- 0.171 RESID 22 (K): 0.530 0.006 -0.487 -0.196 -0.775 0.258 RESID 23 (G): 2.991 ----- -0.168 0.446 ----- -0.057 RESID 24 (K): -0.813 -0.128 1.119 0.771 -0.516 0.047 RESID 25 (D): -4.675 0.163 0.585 -1.104 1.003 -0.292 RESID 26 (S): -1.065 -0.017 ----- 1.983 -0.653 0.350 RESID 27 (P): ----- -0.042 -0.984 0.457 -0.050 ----- RESID 28 (R): 0.146 0.084 0.388 -0.603 -0.075 0.383 RESID 29 (C): 1.137 0.059 0.734 -1.246 14.885 -0.127 RESID 30 (H): 1.278 -0.031 ----- 0.104 2.615 1.102 RESID 31 (P): ----- 0.274 1.360 0.393 -0.552 ----- RESID 32 (L): -2.156 -0.111 0.146 0.228 -0.818 -0.008 RESID 33 (G): -0.720 ----- 1.246 2.672 ----- 0.479 RESID 34 (K): 2.526 -0.769 0.190 -0.745 -0.087 0.231 RESID 35 (L): 0.011 -0.871 -0.221 2.563 -0.390 -0.052 RESID 36 (N): -1.812 -0.054 0.710 1.551 1.220 0.429 RESID 37 (N): 1.779 -0.264 ----- 0.971 -2.168 0.670 RESID 38 (P): ----- 0.374 -0.962 -0.223 0.509 ----- RESID 39 (C): -6.550 0.009 -2.403 -2.474 17.683 -0.653 RESID 40 (E): -3.766 -0.143 -2.193 0.206 2.387 -1.485 RESID 41 (V): -10.701 0.380 -0.109 -2.063 1.948 -0.325 RESID 42 (E): 3.046 0.352 ----- -0.146 0.303 -0.000 RESID 43 (P): ----- 0.231 -0.744 0.137 -0.999 ----- RESID 44 (N): -1.206 0.133 0.407 -0.958 -0.493 0.147 RESID 45 (E): 0.398 0.033 -0.083 0.088 -0.664 0.512 RESID 46 (N): -1.281 0.094 -0.056 -0.765 0.411 -0.251 RESID 47 (G): 0.549 ----- 0.041 0.912 ----- 0.332 RESID 48 (I): 1.530 -0.385 0.647 -0.054 -1.518 0.048 RESID 49 (Y): 6.554 -0.367 -1.271 1.289 -2.542 -0.279 RESID 50 (S): 5.102 -0.048 -0.086 1.791 -1.151 1.695 RESID 51 (Q): 2.411 -0.155 -2.176 0.624 3.436 2.157 RESID 52 (H): -1.562 0.008 -2.352 -3.445 3.250 0.586 RESID 53 (C): -6.214 -0.146 ----- -4.724 10.562 -1.105 RESID 54 (P): ----- 0.640 -1.764 1.249 -0.029 ----- RESID 55 (C): -1.878 -0.197 -0.986 -5.219 17.456 -0.170 RESID 56 (G): -4.775 ----- -2.069 -1.409 ----- 0.142 RESID 57 (E): -2.837 -0.517 1.079 2.333 0.373 0.146 RESID 58 (G): 3.147 ----- 0.659 0.131 ----- 0.634 RESID 59 (L): 0.873 0.270 -0.398 -0.184 1.461 -0.068 RESID 60 (S): -0.931 0.123 1.070 -0.472 0.411 0.790 RESID 61 (C): 2.929 0.280 -1.978 -3.828 11.593 0.088 RESID 62 (T): 6.067 -0.191 -0.882 0.772 0.328 -0.420 RESID 63 (K): -3.195 0.149 0.088 -0.054 -0.567 -0.143 RESID 64 (V): 0.394 -0.027 0.824 -0.360 0.179 -0.138 RESID 65 (G): -0.624 ----- -0.557 -0.323 ----- 0.190 RESID 66 (E): 0.687 0.045 ----- 0.099 0.446 0.316 RESID 67 (P): ----- 0.577 -0.373 -1.940 1.211 ----- RESID 68 (N): 5.927 -0.327 -0.343 1.455 -0.052 0.177 RESID 69 (K): -2.844 0.089 -0.751 -0.884 0.034 0.285 RESID 70 (L): 0.777 0.260 2.219 -0.294 -1.614 -0.028 RESID 71 (R): 1.515 -0.067 1.649 0.436 1.136 0.027 RESID 72 (C): -1.437 0.463 1.557 -5.303 13.627 0.063 RESID 73 (Q): 2.761 0.201 -0.006 -0.421 0.372 1.015 RESID 74 (E): -3.382 0.036 0.415 0.735 0.675 0.266 RESID 75 (E): -3.411 0.037 -0.442 -0.042 -0.300 0.185 DATA CS_STAT_INFO N RMS: 3.269 ppm Count: 67 Average Difference: 0.157 +/- 3.290 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 83 Average Difference: -0.049 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 1.072 ppm Count: 64 Average Difference: 0.070 +/- 1.078 ppm DATA CS_STAT_INFO CA RMS: 1.849 ppm Count: 73 Average Difference: 0.363 +/- 1.826 ppm DATA CS_STAT_INFO CB RMS: 5.171 ppm Count: 65 Average Difference: -1.990 +/- 4.809 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 67 Average Difference: -0.181 +/- 0.554 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.677 121.677 123.263 -1.586 RESID 2 (V): HA 4.295 4.295 4.233 0.062 RESID 2 (V): C 174.704 174.704 174.195 0.509 RESID 2 (V): CA 62.162 62.162 62.017 0.145 RESID 2 (V): CB 33.868 33.868 32.918 0.950 RESID 2 (V): H 8.624 8.624 8.106 0.518 RESID 3 (T): N 119.822 119.822 122.138 -2.316 RESID 3 (T): HA 4.795 4.795 5.146 -0.351 RESID 3 (T): CA 61.046 61.046 61.639 -0.593 RESID 3 (T): CB 70.494 70.494 69.779 0.715 RESID 3 (T): H 8.231 8.231 8.407 -0.176 RESID 4 (C): N 122.836 122.836 125.196 -2.360 RESID 4 (C): HA 4.966 4.966 4.657 0.309 RESID 4 (C): C 175.697 175.697 175.318 0.379 RESID 4 (C): CA 52.870 52.870 58.122 -5.252 RESID 4 (C): CB 38.872 38.872 29.532 9.340 RESID 4 (C): H 8.892 8.892 8.689 0.203 RESID 5 (G): N 118.846 118.846 111.864 6.982 RESID 5 (G): C 175.371 175.371 174.955 0.416 RESID 5 (G): CA 47.335 47.335 45.363 1.972 RESID 5 (G): H 9.717 9.717 8.887 0.830 RESID 6 (G): N 105.079 105.079 106.495 -1.416 RESID 6 (G): C 173.435 173.435 174.152 -0.717 RESID 6 (G): CA 44.893 44.893 44.769 0.124 RESID 6 (G): H 8.486 8.486 8.471 0.015 RESID 7 (K): N 119.945 119.945 121.353 -1.408 RESID 7 (K): HA 4.595 4.595 4.603 -0.008 RESID 7 (K): C 174.892 174.892 175.539 -0.647 RESID 7 (K): CA 54.257 54.257 55.246 -0.989 RESID 7 (K): CB 34.235 34.235 33.842 0.393 RESID 7 (K): H 7.443 7.443 7.520 -0.077 RESID 8 (Q): N 122.168 122.168 120.656 1.512 RESID 8 (Q): HA 4.425 4.425 5.106 -0.681 RESID 8 (Q): C 176.520 176.520 175.696 0.824 RESID 8 (Q): CA 55.891 55.891 55.703 0.188 RESID 8 (Q): CB 29.176 29.176 30.973 -1.797 RESID 8 (Q): H 8.640 8.640 8.232 0.408 RESID 9 (C): N 124.437 124.437 119.189 5.248 RESID 9 (C): HA 4.948 4.948 4.720 0.228 RESID 9 (C): C 176.331 176.331 173.838 2.493 RESID 9 (C): CA 52.336 52.336 58.037 -5.701 RESID 9 (C): CB 36.773 36.773 32.028 4.745 RESID 9 (C): H 8.758 8.758 9.088 -0.330 RESID 10 (K): N 122.375 122.375 122.140 0.235 RESID 10 (K): HA 4.419 4.419 4.543 -0.124 RESID 10 (K): CA 55.861 55.861 55.706 0.155 RESID 10 (K): CB 30.876 30.876 32.198 -1.322 RESID 10 (K): H 8.878 8.878 8.650 0.228 RESID 11 (P): HA 4.346 4.346 4.385 -0.039 RESID 11 (P): C 175.600 175.600 176.683 -1.083 RESID 11 (P): CA 64.060 64.060 63.345 0.715 RESID 11 (P): CB 32.059 32.059 32.133 -0.074 RESID 12 (N): N 116.452 116.452 114.146 2.306 RESID 12 (N): HA 4.375 4.375 4.355 0.020 RESID 12 (N): C 174.843 174.843 173.583 1.260 RESID 12 (N): CA 54.064 54.064 54.438 -0.374 RESID 12 (N): CB 36.825 36.825 38.005 -1.180 RESID 12 (N): H 8.740 8.740 8.806 -0.066 RESID 13 (S): N 114.112 114.112 111.223 2.889 RESID 13 (S): HA 5.534 5.534 5.268 0.266 RESID 13 (S): C 171.947 171.947 174.041 -2.094 RESID 13 (S): CA 58.262 58.262 57.071 1.191 RESID 13 (S): CB 67.397 67.397 65.782 1.615 RESID 13 (S): H 7.941 7.941 7.618 0.323 RESID 14 (C): N 120.894 120.894 120.494 0.400 RESID 14 (C): HA 5.126 5.126 4.773 0.353 RESID 14 (C): CA 56.032 56.032 56.741 -0.709 RESID 14 (C): CB 42.371 42.371 29.473 12.898 RESID 14 (C): H 9.868 9.868 8.194 1.674 RESID 15 (C): N 118.121 118.121 120.773 -2.652 RESID 15 (C): HA 5.528 5.528 5.287 0.241 RESID 15 (C): CB 38.295 38.295 26.546 11.749 RESID 15 (C): H 8.957 8.957 8.933 0.024 RESID 16 (V): N 120.961 120.961 117.306 3.655 RESID 16 (V): HA 4.854 4.854 5.032 -0.178 RESID 16 (V): C 175.555 175.555 174.154 1.401 RESID 16 (V): CA 58.847 58.847 59.664 -0.817 RESID 16 (V): CB 34.657 34.657 34.798 -0.141 RESID 16 (V): H 8.926 8.926 9.254 -0.328 RESID 17 (Q): N 121.824 121.824 123.684 -1.860 RESID 17 (Q): HA 4.150 4.150 4.444 -0.294 RESID 17 (Q): C 174.889 174.889 174.746 0.143 RESID 17 (Q): CA 56.677 56.677 55.183 1.494 RESID 17 (Q): CB 30.632 30.632 30.159 0.473 RESID 17 (Q): H 8.310 8.310 8.361 -0.051 RESID 18 (N): N 120.596 120.596 125.432 -4.836 RESID 18 (N): HA 4.677 4.677 4.930 -0.253 RESID 18 (N): C 175.315 175.315 173.962 1.353 RESID 18 (N): CA 53.349 53.349 52.952 0.397 RESID 18 (N): CB 39.089 39.089 39.247 -0.158 RESID 18 (N): H 8.668 8.668 8.743 -0.075 RESID 19 (S): N 116.881 116.881 116.829 0.052 RESID 19 (S): HA 4.374 4.374 4.760 -0.386 RESID 19 (S): C 174.661 174.661 173.921 0.740 RESID 19 (S): CA 58.809 58.809 58.080 0.729 RESID 19 (S): CB 63.800 63.800 64.382 -0.582 RESID 19 (S): H 8.444 8.444 8.553 -0.109 RESID 20 (H): N 120.164 120.164 124.793 -4.629 RESID 20 (H): HA 4.688 4.688 4.692 -0.004 RESID 20 (H): C 175.089 175.089 175.535 -0.446 RESID 20 (H): CA 55.800 55.800 55.370 0.430 RESID 20 (H): CB 29.470 29.470 29.607 -0.137 RESID 20 (H): H 8.506 8.506 8.730 -0.224 RESID 21 (G): N 109.894 109.894 108.277 1.617 RESID 21 (G): C 174.060 174.060 175.094 -1.034 RESID 21 (G): CA 45.429 45.429 45.377 0.052 RESID 21 (G): H 8.294 8.294 8.149 0.145 RESID 22 (K): N 120.838 120.838 119.678 1.160 RESID 22 (K): HA 4.308 4.308 4.266 0.042 RESID 22 (K): C 177.137 177.137 177.880 -0.743 RESID 22 (K): CA 56.371 56.371 56.623 -0.252 RESID 22 (K): CB 32.558 32.558 33.059 -0.501 RESID 22 (K): H 8.325 8.325 8.270 0.055 RESID 23 (G): N 110.032 110.032 107.602 2.430 RESID 23 (G): C 173.966 173.966 173.808 0.158 RESID 23 (G): CA 45.213 45.213 44.984 0.229 RESID 23 (G): H 8.400 8.400 8.728 -0.328 RESID 24 (K): N 120.590 120.590 120.615 -0.025 RESID 24 (K): HA 4.360 4.360 4.531 -0.171 RESID 24 (K): C 176.125 176.125 175.340 0.785 RESID 24 (K): CA 56.047 56.047 54.006 2.041 RESID 24 (K): CB 32.997 32.997 31.941 1.056 RESID 24 (K): H 8.150 8.150 7.867 0.283 RESID 25 (D): N 121.857 121.857 123.959 -2.102 RESID 25 (D): HA 4.689 4.689 4.394 0.295 RESID 25 (D): C 175.782 175.782 175.899 -0.117 RESID 25 (D): CA 54.024 54.024 55.012 -0.988 RESID 25 (D): CB 41.872 41.872 40.391 1.482 RESID 25 (D): H 8.348 8.348 8.521 -0.173 RESID 26 (S): N 116.768 116.768 119.141 -2.373 RESID 26 (S): HA 4.754 4.754 4.798 -0.044 RESID 26 (S): CA 56.681 56.681 56.001 0.680 RESID 26 (S): CB 63.435 63.435 64.576 -1.141 RESID 26 (S): H 8.332 8.332 7.985 0.347 RESID 27 (P): HA 4.758 4.758 4.715 0.043 RESID 27 (P): C 175.545 175.545 175.700 -0.155 RESID 27 (P): CA 63.071 63.071 62.781 0.290 RESID 27 (P): CB 32.542 32.542 32.678 -0.136 RESID 28 (R): N 119.387 119.387 117.725 1.662 RESID 28 (R): HA 4.750 4.750 4.785 -0.035 RESID 28 (R): C 175.084 175.084 174.699 0.385 RESID 28 (R): CA 54.233 54.233 54.496 -0.263 RESID 28 (R): CB 34.066 34.066 35.012 -0.946 RESID 28 (R): H 8.981 8.981 8.880 0.101 RESID 29 (C): N 121.336 121.336 118.905 2.431 RESID 29 (C): HA 5.105 5.105 5.525 -0.420 RESID 29 (C): C 175.530 175.530 174.919 0.611 RESID 29 (C): CA 56.220 56.220 55.620 0.600 RESID 29 (C): CB 41.115 41.115 27.257 13.858 RESID 29 (C): H 8.552 8.552 8.871 -0.319 RESID 30 (H): N 126.593 126.593 125.121 1.472 RESID 30 (H): HA 5.024 5.024 5.003 0.021 RESID 30 (H): CA 54.056 54.056 53.937 0.119 RESID 30 (H): CB 34.719 34.719 33.270 1.449 RESID 30 (H): H 9.596 9.596 8.942 0.654 RESID 31 (P): HA 4.761 4.761 4.506 0.255 RESID 31 (P): C 177.727 177.727 176.424 1.303 RESID 31 (P): CA 63.070 63.070 62.693 0.377 RESID 31 (P): CB 32.474 32.474 32.873 -0.399 RESID 32 (L): N 119.176 119.176 122.336 -3.160 RESID 32 (L): HA 3.997 3.997 4.002 -0.005 RESID 32 (L): C 178.347 178.347 178.246 0.101 RESID 32 (L): CA 55.241 55.241 55.467 -0.226 RESID 32 (L): CB 41.350 41.350 42.043 -0.693 RESID 32 (L): H 7.784 7.784 7.985 -0.201 RESID 33 (G): N 108.803 108.803 109.316 -0.513 RESID 33 (G): C 174.236 174.236 172.914 1.322 RESID 33 (G): CA 47.661 47.661 44.724 2.937 RESID 33 (G): H 8.650 8.650 8.065 0.585 RESID 34 (K): N 122.519 122.519 120.160 2.359 RESID 34 (K): HA 4.321 4.321 5.173 -0.852 RESID 34 (K): C 175.600 175.600 175.527 0.073 RESID 34 (K): CA 54.155 54.155 54.547 -0.392 RESID 34 (K): CB 34.504 34.504 34.737 -0.233 RESID 34 (K): H 8.181 8.181 8.061 0.120 RESID 35 (L): N 120.853 120.853 120.996 -0.143 RESID 35 (L): HA 3.413 3.413 4.278 -0.865 RESID 35 (L): C 176.480 176.480 176.949 -0.469 RESID 35 (L): CA 57.784 57.784 55.313 2.471 RESID 35 (L): CB 42.114 42.114 42.790 -0.676 RESID 35 (L): H 8.257 8.257 8.222 0.035 RESID 36 (N): N 117.105 117.105 117.241 -0.136 RESID 36 (N): HA 4.224 4.224 4.246 -0.022 RESID 36 (N): C 174.567 174.567 173.708 0.859 RESID 36 (N): CA 55.874 55.874 55.033 0.841 RESID 36 (N): CB 37.437 37.437 36.835 0.602 RESID 36 (N): H 8.985 8.985 8.539 0.446 RESID 37 (N): N 118.952 118.952 116.453 2.499 RESID 37 (N): HA 4.906 4.906 5.206 -0.300 RESID 37 (N): CA 51.807 51.807 51.390 0.417 RESID 37 (N): CB 38.386 38.386 41.470 -3.084 RESID 37 (N): H 8.324 8.324 7.552 0.772 RESID 38 (P): HA 4.896 4.896 4.550 0.346 RESID 38 (P): C 174.716 174.716 175.639 -0.923 RESID 38 (P): CA 62.411 62.411 62.820 -0.409 RESID 38 (P): CB 31.320 31.320 31.915 -0.595 RESID 39 (C): N 114.232 114.232 118.332 -4.100 RESID 39 (C): HA 4.964 4.964 4.899 0.065 RESID 39 (C): C 170.806 170.806 172.898 -2.092 RESID 39 (C): CA 53.759 53.759 57.048 -3.289 RESID 39 (C): CB 48.207 48.207 30.370 17.837 RESID 39 (C): H 7.165 7.165 7.942 -0.777 RESID 40 (E): N 117.461 117.461 120.180 -2.719 RESID 40 (E): HA 4.491 4.491 4.679 -0.188 RESID 40 (E): C 174.666 174.666 176.522 -1.856 RESID 40 (E): CA 54.967 54.967 55.087 -0.120 RESID 40 (E): CB 34.744 34.744 32.465 2.279 RESID 40 (E): H 6.769 6.769 8.394 -1.625 RESID 41 (V): N 114.051 114.051 123.641 -9.590 RESID 41 (V): HA 4.286 4.286 3.854 0.432 RESID 41 (V): C 176.533 176.533 176.202 0.331 RESID 41 (V): CA 63.021 63.021 65.153 -2.132 RESID 41 (V): CB 33.696 33.696 32.149 1.547 RESID 41 (V): H 8.412 8.412 8.509 -0.097 RESID 42 (E): N 119.921 119.921 116.830 3.091 RESID 42 (E): HA 5.101 5.101 4.693 0.408 RESID 42 (E): CA 53.084 53.084 53.651 -0.567 RESID 42 (E): CB 31.691 31.691 31.365 0.326 RESID 42 (E): H 7.953 7.953 7.870 0.083 RESID 43 (P): HA 3.886 3.886 3.729 0.157 RESID 43 (P): C 175.662 175.662 176.119 -0.457 RESID 43 (P): CA 62.259 62.259 62.290 -0.031 RESID 43 (P): CB 31.149 31.149 32.157 -1.008 RESID 44 (N): N 115.849 115.849 117.142 -1.293 RESID 44 (N): HA 4.619 4.619 4.524 0.095 RESID 44 (N): C 176.956 176.956 176.496 0.460 RESID 44 (N): CA 51.751 51.751 52.575 -0.824 RESID 44 (N): CB 37.966 37.966 38.531 -0.565 RESID 44 (N): H 8.075 8.075 7.925 0.150 RESID 45 (E): N 117.926 117.926 117.615 0.311 RESID 45 (E): HA 4.102 4.102 4.067 0.035 RESID 45 (E): C 176.477 176.477 176.459 0.018 RESID 45 (E): CA 58.802 58.802 58.785 0.017 RESID 45 (E): CB 28.686 28.686 29.364 -0.678 RESID 45 (E): H 9.216 9.216 8.710 0.506 RESID 46 (N): N 116.435 116.435 117.671 -1.236 RESID 46 (N): HA 4.880 4.880 4.793 0.087 RESID 46 (N): C 175.308 175.308 175.330 -0.022 RESID 46 (N): CA 52.852 52.852 53.657 -0.805 RESID 46 (N): CB 39.520 39.520 38.966 0.554 RESID 46 (N): H 7.894 7.894 8.115 -0.221 RESID 47 (G): N 107.490 107.490 106.901 0.589 RESID 47 (G): C 172.910 172.910 172.945 -0.035 RESID 47 (G): CA 45.912 45.912 45.017 0.895 RESID 47 (G): H 8.197 8.197 7.871 0.326 RESID 48 (I): N 120.052 120.052 118.837 1.215 RESID 48 (I): HA 4.077 4.077 4.531 -0.454 RESID 48 (I): C 175.172 175.172 174.725 0.447 RESID 48 (I): CA 59.968 59.968 60.107 -0.139 RESID 48 (I): CB 38.918 38.918 40.384 -1.466 RESID 48 (I): H 7.396 7.396 7.391 0.005 RESID 49 (Y): N 129.078 129.078 123.227 5.851 RESID 49 (Y): HA 4.407 4.407 4.774 -0.367 RESID 49 (Y): C 174.986 174.986 176.515 -1.529 RESID 49 (Y): CA 59.733 59.733 58.539 1.194 RESID 49 (Y): CB 38.061 38.061 40.494 -2.433 RESID 49 (Y): H 8.852 8.852 9.153 -0.301 RESID 50 (S): N 119.729 119.729 114.325 5.404 RESID 50 (S): HA 4.516 4.516 4.549 -0.033 RESID 50 (S): C 174.953 174.953 175.211 -0.258 RESID 50 (S): CA 61.735 61.735 60.249 1.486 RESID 50 (S): CB 63.133 63.133 64.264 -1.131 RESID 50 (S): H 10.671 10.671 8.978 1.693 RESID 51 (Q): N 118.471 118.471 116.287 2.184 RESID 51 (Q): HA 4.010 4.010 4.217 -0.207 RESID 51 (Q): C 173.612 173.612 176.128 -2.516 RESID 51 (Q): CA 56.839 56.839 55.889 0.951 RESID 51 (Q): CB 32.892 32.892 29.823 3.069 RESID 51 (Q): H 10.268 10.268 8.180 2.088 RESID 52 (H): N 117.131 117.131 119.037 -1.906 RESID 52 (H): HA 4.616 4.616 4.606 0.010 RESID 52 (H): C 172.078 172.078 174.157 -2.079 RESID 52 (H): CA 53.582 53.582 57.767 -4.186 RESID 52 (H): CB 34.138 34.138 31.136 3.002 RESID 52 (H): H 8.370 8.370 8.057 0.313 RESID 53 (C): N 112.231 112.231 117.645 -5.414 RESID 53 (C): HA 4.416 4.416 4.595 -0.179 RESID 53 (C): CA 51.710 51.710 56.263 -4.553 RESID 53 (C): CB 39.673 39.673 29.222 10.451 RESID 53 (C): H 7.636 7.636 8.723 -1.087 RESID 54 (P): HA 5.002 5.002 4.398 0.604 RESID 54 (P): C 174.863 174.863 176.642 -1.779 RESID 54 (P): CA 63.476 63.476 62.239 1.237 RESID 54 (P): CB 32.414 32.414 32.453 -0.039 RESID 55 (C): N 116.464 116.464 118.299 -1.835 RESID 55 (C): HA 4.154 4.154 4.385 -0.231 RESID 55 (C): C 175.032 175.032 176.055 -1.023 RESID 55 (C): CA 56.052 56.052 61.299 -5.247 RESID 55 (C): CB 43.487 43.487 26.184 17.303 RESID 55 (C): H 8.571 8.571 8.761 -0.190 RESID 56 (G): N 107.523 107.523 112.220 -4.697 RESID 56 (G): C 171.606 171.606 173.637 -2.031 RESID 56 (G): CA 44.069 44.069 45.458 -1.389 RESID 56 (G): H 8.812 8.812 8.667 0.145 RESID 57 (E): N 116.413 116.413 119.315 -2.902 RESID 57 (E): HA 3.978 3.978 4.509 -0.531 RESID 57 (E): C 177.505 177.505 176.520 0.985 RESID 57 (E): CA 57.907 57.907 55.596 2.311 RESID 57 (E): CB 29.787 29.787 29.516 0.271 RESID 57 (E): H 8.151 8.151 8.010 0.141 RESID 58 (G): N 111.817 111.817 108.585 3.232 RESID 58 (G): C 173.733 173.733 173.163 0.570 RESID 58 (G): CA 45.303 45.303 45.190 0.113 RESID 58 (G): H 8.888 8.888 8.254 0.634 RESID 59 (L): N 119.973 119.973 118.813 1.160 RESID 59 (L): HA 4.964 4.964 4.641 0.323 RESID 59 (L): C 175.593 175.593 175.941 -0.348 RESID 59 (L): CA 53.205 53.205 53.247 -0.042 RESID 59 (L): CB 45.805 45.805 44.186 1.619 RESID 59 (L): H 7.649 7.649 7.675 -0.026 RESID 60 (S): N 114.284 114.284 114.144 0.140 RESID 60 (S): HA 4.684 4.684 4.548 0.136 RESID 60 (S): C 174.283 174.283 173.837 0.446 RESID 60 (S): CA 56.657 56.657 57.454 -0.797 RESID 60 (S): CB 65.563 65.563 65.447 0.116 RESID 60 (S): H 9.224 9.224 8.302 0.922 RESID 61 (C): N 128.535 128.535 127.109 1.426 RESID 61 (C): HA 4.667 4.667 4.713 -0.046 RESID 61 (C): C 173.159 173.159 175.341 -2.182 RESID 61 (C): CA 56.023 56.023 59.742 -3.719 RESID 61 (C): CB 36.957 36.957 25.370 11.587 RESID 61 (C): H 8.974 8.974 8.968 0.006 RESID 62 (T): N 127.057 127.057 120.588 6.469 RESID 62 (T): HA 4.398 4.398 4.665 -0.267 RESID 62 (T): C 172.225 172.225 173.028 -0.803 RESID 62 (T): CA 61.913 61.913 60.596 1.317 RESID 62 (T): CB 71.935 71.935 71.290 0.645 RESID 62 (T): H 8.511 8.511 9.083 -0.572 RESID 63 (K): N 126.629 126.629 128.464 -1.835 RESID 63 (K): HA 4.653 4.653 4.416 0.237 RESID 63 (K): C 176.687 176.687 176.475 0.212 RESID 63 (K): CA 57.197 57.197 57.020 0.177 RESID 63 (K): CB 31.865 31.865 32.672 -0.807 RESID 63 (K): H 8.703 8.703 8.787 -0.084 RESID 64 (V): N 121.648 121.648 120.982 0.666 RESID 64 (V): HA 4.553 4.553 4.534 0.019 RESID 64 (V): C 175.765 175.765 174.261 1.504 RESID 64 (V): CA 60.679 60.679 60.336 0.343 RESID 64 (V): CB 32.739 32.739 32.612 0.127 RESID 64 (V): H 8.970 8.970 8.246 0.724 RESID 65 (G): N 109.277 109.277 107.992 1.285 RESID 65 (G): C 171.482 171.482 172.260 -0.778 RESID 65 (G): CA 44.999 44.999 45.478 -0.479 RESID 65 (G): H 7.676 7.676 7.384 0.292 RESID 66 (E): N 118.752 118.752 118.344 0.408 RESID 66 (E): HA 4.871 4.871 4.713 0.158 RESID 66 (E): CA 53.395 53.395 54.436 -1.041 RESID 66 (E): CB 30.503 30.503 31.214 -0.711 RESID 66 (E): H 8.567 8.567 8.365 0.202 RESID 67 (P): HA 4.981 4.981 4.370 0.611 RESID 67 (P): C 176.621 176.621 176.510 0.111 RESID 67 (P): CA 62.823 62.823 64.536 -1.713 RESID 67 (P): CB 33.399 33.399 32.077 1.322 RESID 68 (N): N 121.782 121.782 116.078 5.704 RESID 68 (N): HA 4.463 4.463 4.751 -0.288 RESID 68 (N): C 173.209 173.209 174.086 -0.877 RESID 68 (N): CA 54.001 54.001 52.607 1.394 RESID 68 (N): CB 38.618 38.618 38.410 0.207 RESID 68 (N): H 8.463 8.463 8.173 0.290 RESID 69 (K): N 120.130 120.130 125.142 -5.012 RESID 69 (K): HA 4.258 4.258 4.397 -0.139 RESID 69 (K): C 174.142 174.142 174.953 -0.811 RESID 69 (K): CA 56.249 56.249 55.338 0.911 RESID 69 (K): CB 32.283 32.283 32.134 0.149 RESID 69 (K): H 7.919 7.919 7.742 0.177 RESID 70 (L): N 128.061 128.061 125.809 2.252 RESID 70 (L): HA 5.061 5.061 4.704 0.357 RESID 70 (L): C 178.321 178.321 176.185 2.136 RESID 70 (L): CA 53.932 53.932 54.790 -0.858 RESID 70 (L): CB 43.034 43.034 43.581 -0.547 RESID 70 (L): H 8.124 8.124 7.806 0.318 RESID 71 (R): N 122.594 122.594 122.022 0.572 RESID 71 (R): HA 5.014 5.014 4.868 0.146 RESID 71 (R): C 176.757 176.757 174.427 2.330 RESID 71 (R): CA 53.604 53.604 53.979 -0.375 RESID 71 (R): CB 35.827 35.827 34.928 0.899 RESID 71 (R): H 9.143 9.143 8.954 0.189 RESID 72 (C): N 119.113 119.113 118.875 0.238 RESID 72 (C): HA 5.013 5.013 4.780 0.233 RESID 72 (C): C 175.776 175.776 174.083 1.693 RESID 72 (C): CA 54.978 54.978 59.811 -4.833 RESID 72 (C): CB 40.923 40.923 27.222 13.701 RESID 72 (C): H 8.512 8.512 8.550 -0.038 RESID 73 (Q): N 125.642 125.642 123.643 1.999 RESID 73 (Q): HA 4.736 4.736 4.521 0.215 RESID 73 (Q): C 174.367 174.367 173.911 0.456 RESID 73 (Q): CA 54.148 54.148 53.957 0.191 RESID 73 (Q): CB 33.236 33.236 32.825 0.411 RESID 73 (Q): H 9.228 9.228 8.318 0.910 RESID 74 (E): N 121.726 121.726 126.023 -4.297 RESID 74 (E): HA 4.293 4.293 4.245 0.048 RESID 74 (E): C 176.630 176.630 176.139 0.491 RESID 74 (E): CA 57.708 57.708 56.949 0.759 RESID 74 (E): CB 30.034 30.034 29.207 0.827 RESID 74 (E): H 8.949 8.949 8.648 0.301 RESID 75 (E): N 123.739 123.739 125.851 -2.112 RESID 75 (E): HA 4.261 4.261 4.212 0.049 RESID 75 (E): C 175.368 175.368 176.488 -1.120 RESID 75 (E): CA 56.714 56.714 56.559 0.156 RESID 75 (E): CB 30.493 30.493 30.754 -0.261 RESID 75 (E): H 8.240 8.240 8.003 0.237 N HA C CA CB H RESID 3 (T): -2.316 -0.351 ----- -0.593 0.715 -0.176 RESID 4 (C): -2.360 0.309 0.379 -5.252 9.340 0.203 RESID 5 (G): 6.982 ----- 0.416 1.972 ----- 0.830 RESID 6 (G): -1.416 ----- -0.717 0.124 ----- 0.015 RESID 7 (K): -1.408 -0.008 -0.647 -0.989 0.393 -0.077 RESID 8 (Q): 1.512 -0.681 0.824 0.188 -1.797 0.408 RESID 9 (C): 5.248 0.228 2.493 -5.701 4.745 -0.330 RESID 10 (K): 0.235 -0.124 ----- 0.155 -1.322 0.228 RESID 11 (P): ----- -0.039 -1.083 0.715 -0.074 ----- RESID 12 (N): 2.306 0.020 1.260 -0.374 -1.180 -0.066 RESID 13 (S): 2.889 0.266 -2.094 1.191 1.615 0.323 RESID 14 (C): 0.400 0.353 ----- -0.709 12.898 1.674 RESID 15 (C): -2.652 0.241 ----- ----- 11.749 0.024 RESID 16 (V): 3.655 -0.178 1.401 -0.817 -0.141 -0.328 RESID 17 (Q): -1.860 -0.294 0.143 1.494 0.473 -0.051 RESID 18 (N): -4.836 -0.253 1.353 0.397 -0.158 -0.075 RESID 19 (S): 0.052 -0.386 0.740 0.729 -0.582 -0.109 RESID 20 (H): -4.629 -0.004 -0.446 0.430 -0.137 -0.224 RESID 21 (G): 1.617 ----- -1.034 0.052 ----- 0.145 RESID 22 (K): 1.160 0.042 -0.743 -0.252 -0.501 0.055 RESID 23 (G): 2.430 ----- 0.158 0.229 ----- -0.328 RESID 24 (K): -0.025 -0.171 0.785 2.041 1.056 0.283 RESID 25 (D): -2.102 0.295 -0.117 -0.988 1.482 -0.173 RESID 26 (S): -2.373 -0.044 ----- 0.680 -1.141 0.347 RESID 27 (P): ----- 0.043 -0.155 0.290 -0.136 ----- RESID 28 (R): 1.662 -0.035 0.385 -0.263 -0.946 0.101 RESID 29 (C): 2.431 -0.420 0.611 0.600 13.858 -0.319 RESID 30 (H): 1.472 0.021 ----- 0.119 1.449 0.654 RESID 31 (P): ----- 0.255 1.303 0.377 -0.399 ----- RESID 32 (L): -3.160 -0.005 0.101 -0.226 -0.693 -0.201 RESID 33 (G): -0.513 ----- 1.322 2.937 ----- 0.585 RESID 34 (K): 2.359 -0.852 0.073 -0.392 -0.233 0.120 RESID 35 (L): -0.143 -0.865 -0.469 2.471 -0.676 0.035 RESID 36 (N): -0.136 -0.022 0.859 0.841 0.602 0.446 RESID 37 (N): 2.499 -0.300 ----- 0.417 -3.084 0.772 RESID 38 (P): ----- 0.346 -0.923 -0.409 -0.595 ----- RESID 39 (C): -4.100 0.065 -2.092 -3.289 17.837 -0.777 RESID 40 (E): -2.719 -0.188 -1.856 -0.120 2.279 -1.625 RESID 41 (V): -9.590 0.432 0.331 -2.132 1.547 -0.097 RESID 42 (E): 3.091 0.408 ----- -0.567 0.326 0.083 RESID 43 (P): ----- 0.157 -0.457 -0.031 -1.008 ----- RESID 44 (N): -1.293 0.095 0.460 -0.824 -0.565 0.150 RESID 45 (E): 0.311 0.035 0.018 0.017 -0.678 0.506 RESID 46 (N): -1.236 0.087 -0.022 -0.805 0.554 -0.221 RESID 47 (G): 0.589 ----- -0.035 0.895 ----- 0.326 RESID 48 (I): 1.215 -0.454 0.447 -0.139 -1.466 0.005 RESID 49 (Y): 5.851 -0.367 -1.529 1.194 -2.433 -0.301 RESID 50 (S): 5.404 -0.033 -0.258 1.486 -1.131 1.693 RESID 51 (Q): 2.184 -0.207 -2.516 0.951 3.069 2.088 RESID 52 (H): -1.906 0.010 -2.079 -4.186 3.002 0.313 RESID 53 (C): -5.414 -0.179 ----- -4.553 10.451 -1.087 RESID 54 (P): ----- 0.604 -1.779 1.237 -0.039 ----- RESID 55 (C): -1.835 -0.231 -1.023 -5.247 17.303 -0.190 RESID 56 (G): -4.697 ----- -2.031 -1.389 ----- 0.145 RESID 57 (E): -2.902 -0.531 0.985 2.311 0.271 0.141 RESID 58 (G): 3.232 ----- 0.570 0.113 ----- 0.634 RESID 59 (L): 1.160 0.323 -0.348 -0.042 1.619 -0.026 RESID 60 (S): 0.140 0.136 0.446 -0.797 0.116 0.922 RESID 61 (C): 1.426 -0.046 -2.182 -3.719 11.587 0.006 RESID 62 (T): 6.469 -0.267 -0.803 1.317 0.645 -0.572 RESID 63 (K): -1.835 0.237 0.212 0.177 -0.807 -0.084 RESID 64 (V): 0.666 0.019 1.504 0.343 0.127 0.724 RESID 65 (G): 1.285 ----- -0.778 -0.479 ----- 0.292 RESID 66 (E): 0.408 0.158 ----- -1.041 -0.711 0.202 RESID 67 (P): ----- 0.611 0.111 -1.713 1.322 ----- RESID 68 (N): 5.704 -0.288 -0.877 1.394 0.207 0.290 RESID 69 (K): -5.012 -0.139 -0.811 0.911 0.149 0.177 RESID 70 (L): 2.252 0.357 2.136 -0.858 -0.547 0.318 RESID 71 (R): 0.572 0.146 2.330 -0.375 0.899 0.189 RESID 72 (C): 0.238 0.233 1.693 -4.833 13.701 -0.038 RESID 73 (Q): 1.999 0.215 0.456 0.191 0.411 0.910 RESID 74 (E): -4.297 0.048 0.491 0.759 0.827 0.301 RESID 75 (E): -2.112 0.049 -1.120 0.156 -0.261 0.237 DATA CS_STAT_INFO N RMS: 3.111 ppm Count: 67 Average Difference: -0.039 +/- 3.135 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 83 Average Difference: -0.022 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 1.146 ppm Count: 64 Average Difference: 0.058 +/- 1.154 ppm DATA CS_STAT_INFO CA RMS: 1.811 ppm Count: 73 Average Difference: 0.302 +/- 1.798 ppm DATA CS_STAT_INFO CB RMS: 5.161 ppm Count: 65 Average Difference: -1.940 +/- 4.819 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 67 Average Difference: -0.163 +/- 0.559 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.677 121.677 124.995 -3.318 RESID 2 (V): HA 4.295 4.295 4.122 0.173 RESID 2 (V): C 174.704 174.704 174.644 0.060 RESID 2 (V): CA 62.162 62.162 62.915 -0.753 RESID 2 (V): CB 33.868 33.868 32.450 1.417 RESID 2 (V): H 8.624 8.624 8.570 0.054 RESID 3 (T): N 119.822 119.822 121.809 -1.987 RESID 3 (T): HA 4.795 4.795 5.105 -0.310 RESID 3 (T): CA 61.046 61.046 61.802 -0.756 RESID 3 (T): CB 70.494 70.494 69.537 0.957 RESID 3 (T): H 8.231 8.231 8.523 -0.292 RESID 4 (C): N 122.836 122.836 124.912 -2.076 RESID 4 (C): HA 4.966 4.966 4.652 0.314 RESID 4 (C): C 175.697 175.697 175.398 0.299 RESID 4 (C): CA 52.870 52.870 57.999 -5.129 RESID 4 (C): CB 38.872 38.872 30.461 8.411 RESID 4 (C): H 8.892 8.892 8.841 0.051 RESID 5 (G): N 118.846 118.846 112.519 6.327 RESID 5 (G): C 175.371 175.371 175.309 0.062 RESID 5 (G): CA 47.335 47.335 45.357 1.978 RESID 5 (G): H 9.717 9.717 8.856 0.861 RESID 6 (G): N 105.079 105.079 105.979 -0.900 RESID 6 (G): C 173.435 173.435 173.965 -0.530 RESID 6 (G): CA 44.893 44.893 45.392 -0.498 RESID 6 (G): H 8.486 8.486 8.555 -0.069 RESID 7 (K): N 119.945 119.945 119.531 0.414 RESID 7 (K): HA 4.595 4.595 4.532 0.063 RESID 7 (K): C 174.892 174.892 174.891 0.001 RESID 7 (K): CA 54.257 54.257 55.405 -1.148 RESID 7 (K): CB 34.235 34.235 35.567 -1.332 RESID 7 (K): H 7.443 7.443 7.380 0.063 RESID 8 (Q): N 122.168 122.168 120.685 1.483 RESID 8 (Q): HA 4.425 4.425 5.091 -0.666 RESID 8 (Q): C 176.520 176.520 175.549 0.971 RESID 8 (Q): CA 55.891 55.891 56.168 -0.277 RESID 8 (Q): CB 29.176 29.176 30.370 -1.194 RESID 8 (Q): H 8.640 8.640 8.400 0.240 RESID 9 (C): N 124.437 124.437 120.695 3.742 RESID 9 (C): HA 4.948 4.948 4.702 0.246 RESID 9 (C): C 176.331 176.331 173.835 2.496 RESID 9 (C): CA 52.336 52.336 57.879 -5.543 RESID 9 (C): CB 36.773 36.773 31.858 4.915 RESID 9 (C): H 8.758 8.758 8.964 -0.206 RESID 10 (K): N 122.375 122.375 122.706 -0.331 RESID 10 (K): HA 4.419 4.419 4.454 -0.035 RESID 10 (K): CA 55.861 55.861 55.455 0.406 RESID 10 (K): CB 30.876 30.876 31.647 -0.771 RESID 10 (K): H 8.878 8.878 8.545 0.333 RESID 11 (P): HA 4.346 4.346 4.392 -0.046 RESID 11 (P): C 175.600 175.600 176.580 -0.980 RESID 11 (P): CA 64.060 64.060 62.944 1.116 RESID 11 (P): CB 32.059 32.059 32.309 -0.249 RESID 12 (N): N 116.452 116.452 114.358 2.094 RESID 12 (N): HA 4.375 4.375 4.388 -0.013 RESID 12 (N): C 174.843 174.843 173.468 1.375 RESID 12 (N): CA 54.064 54.064 54.430 -0.366 RESID 12 (N): CB 36.825 36.825 37.842 -1.017 RESID 12 (N): H 8.740 8.740 8.739 0.001 RESID 13 (S): N 114.112 114.112 111.390 2.722 RESID 13 (S): HA 5.534 5.534 5.293 0.241 RESID 13 (S): C 171.947 171.947 174.010 -2.063 RESID 13 (S): CA 58.262 58.262 56.846 1.416 RESID 13 (S): CB 67.397 67.397 66.189 1.208 RESID 13 (S): H 7.941 7.941 7.729 0.212 RESID 14 (C): N 120.894 120.894 120.503 0.391 RESID 14 (C): HA 5.126 5.126 4.798 0.328 RESID 14 (C): CA 56.032 56.032 56.833 -0.801 RESID 14 (C): CB 42.371 42.371 29.624 12.747 RESID 14 (C): H 9.868 9.868 8.247 1.621 RESID 15 (C): N 118.121 118.121 121.207 -3.086 RESID 15 (C): HA 5.528 5.528 5.236 0.292 RESID 15 (C): CB 38.295 38.295 26.274 12.021 RESID 15 (C): H 8.957 8.957 8.985 -0.028 RESID 16 (V): N 120.961 120.961 118.915 2.046 RESID 16 (V): HA 4.854 4.854 4.873 -0.019 RESID 16 (V): C 175.555 175.555 174.652 0.903 RESID 16 (V): CA 58.847 58.847 59.088 -0.241 RESID 16 (V): CB 34.657 34.657 34.521 0.136 RESID 16 (V): H 8.926 8.926 9.299 -0.373 RESID 17 (Q): N 121.824 121.824 121.849 -0.025 RESID 17 (Q): HA 4.150 4.150 4.681 -0.531 RESID 17 (Q): C 174.889 174.889 174.223 0.666 RESID 17 (Q): CA 56.677 56.677 54.504 2.174 RESID 17 (Q): CB 30.632 30.632 31.338 -0.706 RESID 17 (Q): H 8.310 8.310 8.449 -0.139 RESID 18 (N): N 120.596 120.596 121.196 -0.600 RESID 18 (N): HA 4.677 4.677 4.804 -0.127 RESID 18 (N): C 175.315 175.315 173.730 1.585 RESID 18 (N): CA 53.349 53.349 53.263 0.086 RESID 18 (N): CB 39.089 39.089 41.100 -2.011 RESID 18 (N): H 8.668 8.668 8.586 0.082 RESID 19 (S): N 116.881 116.881 117.626 -0.745 RESID 19 (S): HA 4.374 4.374 4.656 -0.282 RESID 19 (S): C 174.661 174.661 174.098 0.563 RESID 19 (S): CA 58.809 58.809 57.385 1.424 RESID 19 (S): CB 63.800 63.800 64.954 -1.153 RESID 19 (S): H 8.444 8.444 8.258 0.186 RESID 20 (H): N 120.164 120.164 120.921 -0.757 RESID 20 (H): HA 4.688 4.688 4.704 -0.016 RESID 20 (H): C 175.089 175.089 176.060 -0.971 RESID 20 (H): CA 55.800 55.800 56.249 -0.449 RESID 20 (H): CB 29.470 29.470 30.293 -0.823 RESID 20 (H): H 8.506 8.506 8.608 -0.102 RESID 21 (G): N 109.894 109.894 106.982 2.912 RESID 21 (G): C 174.060 174.060 174.747 -0.687 RESID 21 (G): CA 45.429 45.429 45.198 0.231 RESID 21 (G): H 8.294 8.294 8.512 -0.218 RESID 22 (K): N 120.838 120.838 120.235 0.603 RESID 22 (K): HA 4.308 4.308 4.560 -0.252 RESID 22 (K): C 177.137 177.137 177.610 -0.473 RESID 22 (K): CA 56.371 56.371 55.986 0.385 RESID 22 (K): CB 32.558 32.558 32.858 -0.300 RESID 22 (K): H 8.325 8.325 8.385 -0.060 RESID 23 (G): N 110.032 110.032 107.559 2.473 RESID 23 (G): C 173.966 173.966 173.793 0.173 RESID 23 (G): CA 45.213 45.213 44.821 0.393 RESID 23 (G): H 8.400 8.400 8.076 0.324 RESID 24 (K): N 120.590 120.590 121.721 -1.131 RESID 24 (K): HA 4.360 4.360 4.538 -0.178 RESID 24 (K): C 176.125 176.125 175.372 0.753 RESID 24 (K): CA 56.047 56.047 54.918 1.129 RESID 24 (K): CB 32.997 32.997 32.921 0.076 RESID 24 (K): H 8.150 8.150 8.001 0.149 RESID 25 (D): N 121.857 121.857 124.252 -2.395 RESID 25 (D): HA 4.689 4.689 4.506 0.183 RESID 25 (D): C 175.782 175.782 175.667 0.115 RESID 25 (D): CA 54.024 54.024 54.362 -0.338 RESID 25 (D): CB 41.872 41.872 41.109 0.763 RESID 25 (D): H 8.348 8.348 8.538 -0.190 RESID 26 (S): N 116.768 116.768 118.503 -1.735 RESID 26 (S): HA 4.754 4.754 4.785 -0.031 RESID 26 (S): CA 56.681 56.681 56.354 0.327 RESID 26 (S): CB 63.435 63.435 65.127 -1.692 RESID 26 (S): H 8.332 8.332 8.376 -0.044 RESID 27 (P): HA 4.758 4.758 4.558 0.200 RESID 27 (P): C 175.545 175.545 176.098 -0.553 RESID 27 (P): CA 63.071 63.071 62.853 0.218 RESID 27 (P): CB 32.542 32.542 32.577 -0.035 RESID 28 (R): N 119.387 119.387 116.729 2.658 RESID 28 (R): HA 4.750 4.750 4.767 -0.017 RESID 28 (R): C 175.084 175.084 174.774 0.310 RESID 28 (R): CA 54.233 54.233 54.472 -0.239 RESID 28 (R): CB 34.066 34.066 35.449 -1.383 RESID 28 (R): H 8.981 8.981 8.732 0.249 RESID 29 (C): N 121.336 121.336 118.596 2.740 RESID 29 (C): HA 5.105 5.105 5.482 -0.377 RESID 29 (C): C 175.530 175.530 174.682 0.848 RESID 29 (C): CA 56.220 56.220 56.523 -0.303 RESID 29 (C): CB 41.115 41.115 27.267 13.848 RESID 29 (C): H 8.552 8.552 8.844 -0.292 RESID 30 (H): N 126.593 126.593 125.275 1.318 RESID 30 (H): HA 5.024 5.024 5.019 0.005 RESID 30 (H): CA 54.056 54.056 54.135 -0.079 RESID 30 (H): CB 34.719 34.719 32.621 2.098 RESID 30 (H): H 9.596 9.596 8.915 0.681 RESID 31 (P): HA 4.761 4.761 4.537 0.224 RESID 31 (P): C 177.727 177.727 176.444 1.283 RESID 31 (P): CA 63.070 63.070 62.685 0.385 RESID 31 (P): CB 32.474 32.474 32.950 -0.476 RESID 32 (L): N 119.176 119.176 121.976 -2.800 RESID 32 (L): HA 3.997 3.997 4.015 -0.018 RESID 32 (L): C 178.347 178.347 178.241 0.106 RESID 32 (L): CA 55.241 55.241 55.380 -0.139 RESID 32 (L): CB 41.350 41.350 42.046 -0.696 RESID 32 (L): H 7.784 7.784 7.983 -0.199 RESID 33 (G): N 108.803 108.803 109.320 -0.517 RESID 33 (G): C 174.236 174.236 172.875 1.361 RESID 33 (G): CA 47.661 47.661 44.693 2.968 RESID 33 (G): H 8.650 8.650 8.034 0.616 RESID 34 (K): N 122.519 122.519 119.018 3.501 RESID 34 (K): HA 4.321 4.321 4.627 -0.306 RESID 34 (K): C 175.600 175.600 175.433 0.167 RESID 34 (K): CA 54.155 54.155 54.257 -0.102 RESID 34 (K): CB 34.504 34.504 34.671 -0.167 RESID 34 (K): H 8.181 8.181 7.901 0.280 RESID 35 (L): N 120.853 120.853 120.717 0.136 RESID 35 (L): HA 3.413 3.413 4.251 -0.838 RESID 35 (L): C 176.480 176.480 176.886 -0.406 RESID 35 (L): CA 57.784 57.784 55.356 2.428 RESID 35 (L): CB 42.114 42.114 42.531 -0.417 RESID 35 (L): H 8.257 8.257 8.284 -0.026 RESID 36 (N): N 117.105 117.105 118.791 -1.686 RESID 36 (N): HA 4.224 4.224 4.261 -0.037 RESID 36 (N): C 174.567 174.567 173.561 1.006 RESID 36 (N): CA 55.874 55.874 54.938 0.936 RESID 36 (N): CB 37.437 37.437 36.500 0.937 RESID 36 (N): H 8.985 8.985 8.558 0.427 RESID 37 (N): N 118.952 118.952 116.004 2.948 RESID 37 (N): HA 4.906 4.906 5.107 -0.201 RESID 37 (N): CA 51.807 51.807 51.256 0.551 RESID 37 (N): CB 38.386 38.386 41.754 -3.368 RESID 37 (N): H 8.324 8.324 7.636 0.688 RESID 38 (P): HA 4.896 4.896 4.532 0.364 RESID 38 (P): C 174.716 174.716 176.044 -1.328 RESID 38 (P): CA 62.411 62.411 62.724 -0.313 RESID 38 (P): CB 31.320 31.320 31.132 0.188 RESID 39 (C): N 114.232 114.232 120.133 -5.901 RESID 39 (C): HA 4.964 4.964 4.980 -0.016 RESID 39 (C): C 170.806 170.806 172.678 -1.872 RESID 39 (C): CA 53.759 53.759 56.732 -2.973 RESID 39 (C): CB 48.207 48.207 30.466 17.741 RESID 39 (C): H 7.165 7.165 7.949 -0.784 RESID 40 (E): N 117.461 117.461 120.680 -3.219 RESID 40 (E): HA 4.491 4.491 4.659 -0.168 RESID 40 (E): C 174.666 174.666 177.336 -2.670 RESID 40 (E): CA 54.967 54.967 54.588 0.379 RESID 40 (E): CB 34.744 34.744 32.501 2.243 RESID 40 (E): H 6.769 6.769 8.275 -1.506 RESID 41 (V): N 114.051 114.051 124.547 -10.496 RESID 41 (V): HA 4.286 4.286 3.915 0.371 RESID 41 (V): C 176.533 176.533 176.525 0.008 RESID 41 (V): CA 63.021 63.021 65.430 -2.409 RESID 41 (V): CB 33.696 33.696 31.968 1.728 RESID 41 (V): H 8.412 8.412 8.745 -0.333 RESID 42 (E): N 119.921 119.921 116.980 2.941 RESID 42 (E): HA 5.101 5.101 4.755 0.346 RESID 42 (E): CA 53.084 53.084 53.351 -0.267 RESID 42 (E): CB 31.691 31.691 31.356 0.335 RESID 42 (E): H 7.953 7.953 8.016 -0.063 RESID 43 (P): HA 3.886 3.886 3.718 0.168 RESID 43 (P): C 175.662 175.662 176.107 -0.445 RESID 43 (P): CA 62.259 62.259 62.288 -0.029 RESID 43 (P): CB 31.149 31.149 32.071 -0.922 RESID 44 (N): N 115.849 115.849 117.056 -1.207 RESID 44 (N): HA 4.619 4.619 4.513 0.106 RESID 44 (N): C 176.956 176.956 176.510 0.446 RESID 44 (N): CA 51.751 51.751 52.561 -0.810 RESID 44 (N): CB 37.966 37.966 38.469 -0.503 RESID 44 (N): H 8.075 8.075 7.859 0.216 RESID 45 (E): N 117.926 117.926 117.527 0.399 RESID 45 (E): HA 4.102 4.102 4.060 0.042 RESID 45 (E): C 176.477 176.477 176.506 -0.029 RESID 45 (E): CA 58.802 58.802 58.800 0.002 RESID 45 (E): CB 28.686 28.686 29.362 -0.676 RESID 45 (E): H 9.216 9.216 8.695 0.521 RESID 46 (N): N 116.435 116.435 117.516 -1.081 RESID 46 (N): HA 4.880 4.880 4.798 0.082 RESID 46 (N): C 175.308 175.308 175.257 0.051 RESID 46 (N): CA 52.852 52.852 53.630 -0.778 RESID 46 (N): CB 39.520 39.520 38.874 0.645 RESID 46 (N): H 7.894 7.894 8.070 -0.176 RESID 47 (G): N 107.490 107.490 106.809 0.681 RESID 47 (G): C 172.910 172.910 172.954 -0.044 RESID 47 (G): CA 45.912 45.912 44.986 0.926 RESID 47 (G): H 8.197 8.197 7.839 0.358 RESID 48 (I): N 120.052 120.052 118.963 1.089 RESID 48 (I): HA 4.077 4.077 4.476 -0.399 RESID 48 (I): C 175.172 175.172 174.667 0.505 RESID 48 (I): CA 59.968 59.968 60.127 -0.159 RESID 48 (I): CB 38.918 38.918 40.243 -1.325 RESID 48 (I): H 7.396 7.396 7.364 0.032 RESID 49 (Y): N 129.078 129.078 123.133 5.945 RESID 49 (Y): HA 4.407 4.407 4.744 -0.337 RESID 49 (Y): C 174.986 174.986 176.154 -1.168 RESID 49 (Y): CA 59.733 59.733 58.370 1.363 RESID 49 (Y): CB 38.061 38.061 40.752 -2.691 RESID 49 (Y): H 8.852 8.852 9.133 -0.281 RESID 50 (S): N 119.729 119.729 114.230 5.499 RESID 50 (S): HA 4.516 4.516 4.514 0.002 RESID 50 (S): C 174.953 174.953 174.715 0.238 RESID 50 (S): CA 61.735 61.735 60.162 1.573 RESID 50 (S): CB 63.133 63.133 64.289 -1.156 RESID 50 (S): H 10.671 10.671 9.053 1.618 RESID 51 (Q): N 118.471 118.471 117.998 0.473 RESID 51 (Q): HA 4.010 4.010 4.233 -0.223 RESID 51 (Q): C 173.612 173.612 174.961 -1.349 RESID 51 (Q): CA 56.839 56.839 56.443 0.396 RESID 51 (Q): CB 32.892 32.892 29.409 3.483 RESID 51 (Q): H 10.268 10.268 8.367 1.901 RESID 52 (H): N 117.131 117.131 119.519 -2.388 RESID 52 (H): HA 4.616 4.616 4.565 0.051 RESID 52 (H): C 172.078 172.078 174.326 -2.248 RESID 52 (H): CA 53.582 53.582 56.916 -3.334 RESID 52 (H): CB 34.138 34.138 30.671 3.467 RESID 52 (H): H 8.370 8.370 7.525 0.845 RESID 53 (C): N 112.231 112.231 118.762 -6.531 RESID 53 (C): HA 4.416 4.416 4.524 -0.108 RESID 53 (C): CA 51.710 51.710 56.468 -4.758 RESID 53 (C): CB 39.673 39.673 28.759 10.914 RESID 53 (C): H 7.636 7.636 8.803 -1.167 RESID 54 (P): HA 5.002 5.002 4.379 0.623 RESID 54 (P): C 174.863 174.863 176.616 -1.753 RESID 54 (P): CA 63.476 63.476 62.239 1.237 RESID 54 (P): CB 32.414 32.414 32.440 -0.026 RESID 55 (C): N 116.464 116.464 118.293 -1.829 RESID 55 (C): HA 4.154 4.154 4.388 -0.234 RESID 55 (C): C 175.032 175.032 176.042 -1.010 RESID 55 (C): CA 56.052 56.052 61.259 -5.207 RESID 55 (C): CB 43.487 43.487 26.286 17.201 RESID 55 (C): H 8.571 8.571 8.741 -0.170 RESID 56 (G): N 107.523 107.523 112.570 -5.047 RESID 56 (G): C 171.606 171.606 173.355 -1.749 RESID 56 (G): CA 44.069 44.069 45.427 -1.358 RESID 56 (G): H 8.812 8.812 8.668 0.144 RESID 57 (E): N 116.413 116.413 119.700 -3.287 RESID 57 (E): HA 3.978 3.978 4.475 -0.497 RESID 57 (E): C 177.505 177.505 176.528 0.977 RESID 57 (E): CA 57.907 57.907 55.475 2.432 RESID 57 (E): CB 29.787 29.787 29.513 0.274 RESID 57 (E): H 8.151 8.151 7.957 0.194 RESID 58 (G): N 111.817 111.817 108.630 3.187 RESID 58 (G): C 173.733 173.733 173.145 0.588 RESID 58 (G): CA 45.303 45.303 45.197 0.106 RESID 58 (G): H 8.888 8.888 8.246 0.642 RESID 59 (L): N 119.973 119.973 118.849 1.124 RESID 59 (L): HA 4.964 4.964 4.669 0.295 RESID 59 (L): C 175.593 175.593 176.021 -0.428 RESID 59 (L): CA 53.205 53.205 53.200 0.005 RESID 59 (L): CB 45.805 45.805 44.225 1.579 RESID 59 (L): H 7.649 7.649 7.696 -0.047 RESID 60 (S): N 114.284 114.284 115.060 -0.776 RESID 60 (S): HA 4.684 4.684 4.564 0.120 RESID 60 (S): C 174.283 174.283 173.681 0.602 RESID 60 (S): CA 56.657 56.657 57.082 -0.425 RESID 60 (S): CB 65.563 65.563 65.144 0.419 RESID 60 (S): H 9.224 9.224 8.306 0.918 RESID 61 (C): N 128.535 128.535 126.380 2.155 RESID 61 (C): HA 4.667 4.667 4.473 0.194 RESID 61 (C): C 173.159 173.159 175.203 -2.044 RESID 61 (C): CA 56.023 56.023 59.802 -3.779 RESID 61 (C): CB 36.957 36.957 25.434 11.523 RESID 61 (C): H 8.974 8.974 8.929 0.045 RESID 62 (T): N 127.057 127.057 120.723 6.334 RESID 62 (T): HA 4.398 4.398 4.631 -0.233 RESID 62 (T): C 172.225 172.225 173.118 -0.893 RESID 62 (T): CA 61.913 61.913 60.754 1.159 RESID 62 (T): CB 71.935 71.935 71.187 0.748 RESID 62 (T): H 8.511 8.511 8.994 -0.483 RESID 63 (K): N 126.629 126.629 129.682 -3.053 RESID 63 (K): HA 4.653 4.653 4.289 0.364 RESID 63 (K): C 176.687 176.687 176.408 0.279 RESID 63 (K): CA 57.197 57.197 57.513 -0.316 RESID 63 (K): CB 31.865 31.865 32.433 -0.568 RESID 63 (K): H 8.703 8.703 8.875 -0.172 RESID 64 (V): N 121.648 121.648 122.780 -1.132 RESID 64 (V): HA 4.553 4.553 4.501 0.052 RESID 64 (V): C 175.765 175.765 175.707 0.058 RESID 64 (V): CA 60.679 60.679 61.501 -0.822 RESID 64 (V): CB 32.739 32.739 33.341 -0.602 RESID 64 (V): H 8.970 8.970 8.702 0.268 RESID 65 (G): N 109.277 109.277 108.537 0.740 RESID 65 (G): C 171.482 171.482 172.181 -0.699 RESID 65 (G): CA 44.999 44.999 44.573 0.426 RESID 65 (G): H 7.676 7.676 7.525 0.151 RESID 66 (E): N 118.752 118.752 117.361 1.391 RESID 66 (E): HA 4.871 4.871 4.817 0.054 RESID 66 (E): CA 53.395 53.395 53.235 0.160 RESID 66 (E): CB 30.503 30.503 29.222 1.281 RESID 66 (E): H 8.567 8.567 8.244 0.323 RESID 67 (P): HA 4.981 4.981 4.334 0.647 RESID 67 (P): C 176.621 176.621 176.992 -0.371 RESID 67 (P): CA 62.823 62.823 64.409 -1.586 RESID 67 (P): CB 33.399 33.399 32.422 0.976 RESID 68 (N): N 121.782 121.782 115.602 6.180 RESID 68 (N): HA 4.463 4.463 4.758 -0.295 RESID 68 (N): C 173.209 173.209 174.009 -0.800 RESID 68 (N): CA 54.001 54.001 52.348 1.653 RESID 68 (N): CB 38.618 38.618 38.570 0.048 RESID 68 (N): H 8.463 8.463 8.230 0.233 RESID 69 (K): N 120.130 120.130 123.145 -3.015 RESID 69 (K): HA 4.258 4.258 4.225 0.033 RESID 69 (K): C 174.142 174.142 174.686 -0.544 RESID 69 (K): CA 56.249 56.249 56.553 -0.304 RESID 69 (K): CB 32.283 32.283 31.609 0.674 RESID 69 (K): H 7.919 7.919 7.572 0.347 RESID 70 (L): N 128.061 128.061 125.954 2.107 RESID 70 (L): HA 5.061 5.061 4.621 0.440 RESID 70 (L): C 178.321 178.321 176.495 1.826 RESID 70 (L): CA 53.932 53.932 54.973 -1.041 RESID 70 (L): CB 43.034 43.034 43.217 -0.182 RESID 70 (L): H 8.124 8.124 8.148 -0.024 RESID 71 (R): N 122.594 122.594 120.044 2.550 RESID 71 (R): HA 5.014 5.014 4.993 0.021 RESID 71 (R): C 176.757 176.757 174.902 1.855 RESID 71 (R): CA 53.604 53.604 54.171 -0.567 RESID 71 (R): CB 35.827 35.827 35.125 0.702 RESID 71 (R): H 9.143 9.143 9.004 0.139 RESID 72 (C): N 119.113 119.113 119.906 -0.793 RESID 72 (C): HA 5.013 5.013 4.615 0.398 RESID 72 (C): C 175.776 175.776 174.168 1.608 RESID 72 (C): CA 54.978 54.978 60.344 -5.366 RESID 72 (C): CB 40.923 40.923 27.256 13.667 RESID 72 (C): H 8.512 8.512 8.532 -0.020 RESID 73 (Q): N 125.642 125.642 123.550 2.092 RESID 73 (Q): HA 4.736 4.736 4.469 0.267 RESID 73 (Q): C 174.367 174.367 173.940 0.427 RESID 73 (Q): CA 54.148 54.148 54.369 -0.221 RESID 73 (Q): CB 33.236 33.236 32.718 0.518 RESID 73 (Q): H 9.228 9.228 8.196 1.032 RESID 74 (E): N 121.726 121.726 124.621 -2.895 RESID 74 (E): HA 4.293 4.293 4.267 0.026 RESID 74 (E): C 176.630 176.630 176.310 0.320 RESID 74 (E): CA 57.708 57.708 56.944 0.764 RESID 74 (E): CB 30.034 30.034 29.277 0.757 RESID 74 (E): H 8.949 8.949 8.686 0.263 RESID 75 (E): N 123.739 123.739 126.201 -2.462 RESID 75 (E): HA 4.261 4.261 4.199 0.062 RESID 75 (E): C 175.368 175.368 175.609 -0.241 RESID 75 (E): CA 56.714 56.714 56.825 -0.111 RESID 75 (E): CB 30.493 30.493 30.510 -0.017 RESID 75 (E): H 8.240 8.240 8.122 0.118 N HA C CA CB H RESID 3 (T): -1.987 -0.310 ----- -0.756 0.957 -0.292 RESID 4 (C): -2.076 0.314 0.299 -5.129 8.411 0.051 RESID 5 (G): 6.327 ----- 0.062 1.978 ----- 0.861 RESID 6 (G): -0.900 ----- -0.530 -0.498 ----- -0.069 RESID 7 (K): 0.414 0.063 0.001 -1.148 -1.332 0.063 RESID 8 (Q): 1.483 -0.666 0.971 -0.277 -1.194 0.240 RESID 9 (C): 3.742 0.246 2.496 -5.543 4.915 -0.206 RESID 10 (K): -0.331 -0.035 ----- 0.406 -0.771 0.333 RESID 11 (P): ----- -0.046 -0.980 1.116 -0.249 ----- RESID 12 (N): 2.094 -0.013 1.375 -0.366 -1.017 0.001 RESID 13 (S): 2.722 0.241 -2.063 1.416 1.208 0.212 RESID 14 (C): 0.391 0.328 ----- -0.801 12.747 1.621 RESID 15 (C): -3.086 0.292 ----- ----- 12.021 -0.028 RESID 16 (V): 2.046 -0.019 0.903 -0.241 0.136 -0.373 RESID 17 (Q): -0.025 -0.531 0.666 2.174 -0.706 -0.139 RESID 18 (N): -0.600 -0.127 1.585 0.086 -2.011 0.082 RESID 19 (S): -0.745 -0.282 0.563 1.424 -1.153 0.186 RESID 20 (H): -0.757 -0.016 -0.971 -0.449 -0.823 -0.102 RESID 21 (G): 2.912 ----- -0.687 0.231 ----- -0.218 RESID 22 (K): 0.603 -0.252 -0.473 0.385 -0.300 -0.060 RESID 23 (G): 2.473 ----- 0.173 0.393 ----- 0.324 RESID 24 (K): -1.131 -0.178 0.753 1.129 0.076 0.149 RESID 25 (D): -2.395 0.183 0.115 -0.338 0.763 -0.190 RESID 26 (S): -1.735 -0.031 ----- 0.327 -1.692 -0.044 RESID 27 (P): ----- 0.200 -0.553 0.218 -0.035 ----- RESID 28 (R): 2.658 -0.017 0.310 -0.239 -1.383 0.249 RESID 29 (C): 2.740 -0.377 0.848 -0.303 13.848 -0.292 RESID 30 (H): 1.318 0.005 ----- -0.079 2.098 0.681 RESID 31 (P): ----- 0.224 1.283 0.385 -0.476 ----- RESID 32 (L): -2.800 -0.018 0.106 -0.139 -0.696 -0.199 RESID 33 (G): -0.517 ----- 1.361 2.968 ----- 0.616 RESID 34 (K): 3.501 -0.306 0.167 -0.102 -0.167 0.280 RESID 35 (L): 0.136 -0.838 -0.406 2.428 -0.417 -0.026 RESID 36 (N): -1.686 -0.037 1.006 0.936 0.937 0.427 RESID 37 (N): 2.948 -0.201 ----- 0.551 -3.368 0.688 RESID 38 (P): ----- 0.364 -1.328 -0.313 0.188 ----- RESID 39 (C): -5.901 -0.016 -1.872 -2.973 17.741 -0.784 RESID 40 (E): -3.219 -0.168 -2.670 0.379 2.243 -1.506 RESID 41 (V): -10.496 0.371 0.008 -2.409 1.728 -0.333 RESID 42 (E): 2.941 0.346 ----- -0.267 0.335 -0.063 RESID 43 (P): ----- 0.168 -0.445 -0.029 -0.922 ----- RESID 44 (N): -1.207 0.106 0.446 -0.810 -0.503 0.216 RESID 45 (E): 0.399 0.042 -0.029 0.002 -0.676 0.521 RESID 46 (N): -1.081 0.082 0.051 -0.778 0.645 -0.176 RESID 47 (G): 0.681 ----- -0.044 0.926 ----- 0.358 RESID 48 (I): 1.089 -0.399 0.505 -0.159 -1.325 0.032 RESID 49 (Y): 5.945 -0.337 -1.168 1.363 -2.691 -0.281 RESID 50 (S): 5.499 0.002 0.238 1.573 -1.156 1.618 RESID 51 (Q): 0.473 -0.223 -1.349 0.396 3.483 1.901 RESID 52 (H): -2.388 0.051 -2.248 -3.334 3.467 0.845 RESID 53 (C): -6.531 -0.108 ----- -4.758 10.914 -1.167 RESID 54 (P): ----- 0.623 -1.753 1.237 -0.026 ----- RESID 55 (C): -1.829 -0.234 -1.010 -5.207 17.201 -0.170 RESID 56 (G): -5.047 ----- -1.749 -1.358 ----- 0.144 RESID 57 (E): -3.287 -0.497 0.977 2.432 0.274 0.194 RESID 58 (G): 3.187 ----- 0.588 0.106 ----- 0.642 RESID 59 (L): 1.124 0.295 -0.428 0.005 1.579 -0.047 RESID 60 (S): -0.776 0.120 0.602 -0.425 0.419 0.918 RESID 61 (C): 2.155 0.194 -2.044 -3.779 11.523 0.045 RESID 62 (T): 6.334 -0.233 -0.893 1.159 0.748 -0.483 RESID 63 (K): -3.053 0.364 0.279 -0.316 -0.568 -0.172 RESID 64 (V): -1.132 0.052 0.058 -0.822 -0.602 0.268 RESID 65 (G): 0.740 ----- -0.699 0.426 ----- 0.151 RESID 66 (E): 1.391 0.054 ----- 0.160 1.281 0.323 RESID 67 (P): ----- 0.647 -0.371 -1.586 0.976 ----- RESID 68 (N): 6.180 -0.295 -0.800 1.653 0.048 0.233 RESID 69 (K): -3.015 0.033 -0.544 -0.304 0.674 0.347 RESID 70 (L): 2.107 0.440 1.826 -1.041 -0.182 -0.024 RESID 71 (R): 2.550 0.021 1.855 -0.567 0.702 0.139 RESID 72 (C): -0.793 0.398 1.608 -5.366 13.667 -0.020 RESID 73 (Q): 2.092 0.267 0.427 -0.221 0.518 1.032 RESID 74 (E): -2.895 0.026 0.320 0.764 0.757 0.263 RESID 75 (E): -2.462 0.062 -0.241 -0.111 -0.017 0.118 DATA CS_STAT_INFO N RMS: 3.107 ppm Count: 67 Average Difference: -0.063 +/- 3.130 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 83 Average Difference: -0.039 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 1.072 ppm Count: 64 Average Difference: 0.054 +/- 1.079 ppm DATA CS_STAT_INFO CA RMS: 1.805 ppm Count: 73 Average Difference: 0.315 +/- 1.789 ppm DATA CS_STAT_INFO CB RMS: 5.166 ppm Count: 65 Average Difference: -1.911 +/- 4.837 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 67 Average Difference: -0.149 +/- 0.543 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.677 121.677 123.499 -1.822 RESID 2 (V): HA 4.295 4.295 4.136 0.159 RESID 2 (V): C 174.704 174.704 174.056 0.648 RESID 2 (V): CA 62.162 62.162 62.336 -0.174 RESID 2 (V): CB 33.868 33.868 33.016 0.853 RESID 2 (V): H 8.624 8.624 8.154 0.470 RESID 3 (T): N 119.822 119.822 122.285 -2.463 RESID 3 (T): HA 4.795 4.795 5.141 -0.346 RESID 3 (T): CA 61.046 61.046 61.592 -0.545 RESID 3 (T): CB 70.494 70.494 70.333 0.161 RESID 3 (T): H 8.231 8.231 8.398 -0.167 RESID 4 (C): N 122.836 122.836 123.880 -1.044 RESID 4 (C): HA 4.966 4.966 4.667 0.299 RESID 4 (C): C 175.697 175.697 175.463 0.234 RESID 4 (C): CA 52.870 52.870 58.304 -5.434 RESID 4 (C): CB 38.872 38.872 30.106 8.766 RESID 4 (C): H 8.892 8.892 9.158 -0.266 RESID 5 (G): N 118.846 118.846 111.815 7.031 RESID 5 (G): C 175.371 175.371 174.912 0.459 RESID 5 (G): CA 47.335 47.335 45.663 1.672 RESID 5 (G): H 9.717 9.717 8.970 0.747 RESID 6 (G): N 105.079 105.079 105.792 -0.713 RESID 6 (G): C 173.435 173.435 174.354 -0.919 RESID 6 (G): CA 44.893 44.893 44.713 0.180 RESID 6 (G): H 8.486 8.486 8.210 0.276 RESID 7 (K): N 119.945 119.945 122.383 -2.438 RESID 7 (K): HA 4.595 4.595 4.517 0.078 RESID 7 (K): C 174.892 174.892 175.453 -0.561 RESID 7 (K): CA 54.257 54.257 55.731 -1.474 RESID 7 (K): CB 34.235 34.235 33.913 0.322 RESID 7 (K): H 7.443 7.443 7.795 -0.352 RESID 8 (Q): N 122.168 122.168 121.536 0.632 RESID 8 (Q): HA 4.425 4.425 5.159 -0.734 RESID 8 (Q): C 176.520 176.520 175.393 1.127 RESID 8 (Q): CA 55.891 55.891 56.141 -0.250 RESID 8 (Q): CB 29.176 29.176 30.652 -1.476 RESID 8 (Q): H 8.640 8.640 8.458 0.182 RESID 9 (C): N 124.437 124.437 121.926 2.511 RESID 9 (C): HA 4.948 4.948 4.835 0.113 RESID 9 (C): C 176.331 176.331 173.584 2.747 RESID 9 (C): CA 52.336 52.336 57.621 -5.285 RESID 9 (C): CB 36.773 36.773 31.797 4.976 RESID 9 (C): H 8.758 8.758 9.113 -0.355 RESID 10 (K): N 122.375 122.375 122.756 -0.381 RESID 10 (K): HA 4.419 4.419 4.394 0.025 RESID 10 (K): CA 55.861 55.861 56.015 -0.154 RESID 10 (K): CB 30.876 30.876 32.484 -1.608 RESID 10 (K): H 8.878 8.878 8.377 0.501 RESID 11 (P): HA 4.346 4.346 4.431 -0.085 RESID 11 (P): C 175.600 175.600 176.189 -0.589 RESID 11 (P): CA 64.060 64.060 62.794 1.266 RESID 11 (P): CB 32.059 32.059 32.362 -0.303 RESID 12 (N): N 116.452 116.452 113.058 3.394 RESID 12 (N): HA 4.375 4.375 4.308 0.067 RESID 12 (N): C 174.843 174.843 173.396 1.447 RESID 12 (N): CA 54.064 54.064 54.480 -0.416 RESID 12 (N): CB 36.825 36.825 37.608 -0.783 RESID 12 (N): H 8.740 8.740 8.706 0.034 RESID 13 (S): N 114.112 114.112 112.050 2.062 RESID 13 (S): HA 5.534 5.534 5.186 0.348 RESID 13 (S): C 171.947 171.947 173.908 -1.961 RESID 13 (S): CA 58.262 58.262 57.288 0.974 RESID 13 (S): CB 67.397 67.397 65.798 1.599 RESID 13 (S): H 7.941 7.941 7.628 0.313 RESID 14 (C): N 120.894 120.894 120.983 -0.089 RESID 14 (C): HA 5.126 5.126 4.716 0.410 RESID 14 (C): CA 56.032 56.032 56.979 -0.947 RESID 14 (C): CB 42.371 42.371 29.474 12.897 RESID 14 (C): H 9.868 9.868 8.059 1.809 RESID 15 (C): N 118.121 118.121 120.944 -2.823 RESID 15 (C): HA 5.528 5.528 4.991 0.537 RESID 15 (C): CB 38.295 38.295 26.448 11.848 RESID 15 (C): H 8.957 8.957 8.850 0.107 RESID 16 (V): N 120.961 120.961 117.220 3.741 RESID 16 (V): HA 4.854 4.854 5.005 -0.151 RESID 16 (V): C 175.555 175.555 174.511 1.044 RESID 16 (V): CA 58.847 58.847 59.759 -0.912 RESID 16 (V): CB 34.657 34.657 34.533 0.124 RESID 16 (V): H 8.926 8.926 8.465 0.461 RESID 17 (Q): N 121.824 121.824 122.708 -0.884 RESID 17 (Q): HA 4.150 4.150 4.680 -0.530 RESID 17 (Q): C 174.889 174.889 174.770 0.119 RESID 17 (Q): CA 56.677 56.677 54.807 1.870 RESID 17 (Q): CB 30.632 30.632 32.417 -1.785 RESID 17 (Q): H 8.310 8.310 8.621 -0.311 RESID 18 (N): N 120.596 120.596 120.665 -0.069 RESID 18 (N): HA 4.677 4.677 4.904 -0.227 RESID 18 (N): C 175.315 175.315 175.175 0.140 RESID 18 (N): CA 53.349 53.349 52.599 0.750 RESID 18 (N): CB 39.089 39.089 39.567 -0.478 RESID 18 (N): H 8.668 8.668 8.786 -0.118 RESID 19 (S): N 116.881 116.881 114.974 1.907 RESID 19 (S): HA 4.374 4.374 4.353 0.021 RESID 19 (S): C 174.661 174.661 174.167 0.494 RESID 19 (S): CA 58.809 58.809 58.764 0.044 RESID 19 (S): CB 63.800 63.800 63.819 -0.019 RESID 19 (S): H 8.444 8.444 7.745 0.699 RESID 20 (H): N 120.164 120.164 121.855 -1.691 RESID 20 (H): HA 4.688 4.688 4.557 0.131 RESID 20 (H): C 175.089 175.089 174.871 0.218 RESID 20 (H): CA 55.800 55.800 55.163 0.636 RESID 20 (H): CB 29.470 29.470 30.070 -0.600 RESID 20 (H): H 8.506 8.506 8.516 -0.010 RESID 21 (G): N 109.894 109.894 110.544 -0.650 RESID 21 (G): C 174.060 174.060 174.833 -0.773 RESID 21 (G): CA 45.429 45.429 45.731 -0.302 RESID 21 (G): H 8.294 8.294 8.414 -0.120 RESID 22 (K): N 120.838 120.838 120.078 0.760 RESID 22 (K): HA 4.308 4.308 4.274 0.034 RESID 22 (K): C 177.137 177.137 177.442 -0.305 RESID 22 (K): CA 56.371 56.371 56.112 0.259 RESID 22 (K): CB 32.558 32.558 33.253 -0.695 RESID 22 (K): H 8.325 8.325 8.143 0.182 RESID 23 (G): N 110.032 110.032 108.328 1.704 RESID 23 (G): C 173.966 173.966 173.759 0.207 RESID 23 (G): CA 45.213 45.213 44.773 0.441 RESID 23 (G): H 8.400 8.400 8.243 0.157 RESID 24 (K): N 120.590 120.590 121.080 -0.490 RESID 24 (K): HA 4.360 4.360 4.478 -0.118 RESID 24 (K): C 176.125 176.125 175.251 0.874 RESID 24 (K): CA 56.047 56.047 54.981 1.066 RESID 24 (K): CB 32.997 32.997 33.321 -0.324 RESID 24 (K): H 8.150 8.150 7.995 0.155 RESID 25 (D): N 121.857 121.857 126.144 -4.287 RESID 25 (D): HA 4.689 4.689 4.687 0.002 RESID 25 (D): C 175.782 175.782 175.714 0.068 RESID 25 (D): CA 54.024 54.024 54.651 -0.627 RESID 25 (D): CB 41.872 41.872 40.661 1.211 RESID 25 (D): H 8.348 8.348 8.622 -0.274 RESID 26 (S): N 116.768 116.768 119.539 -2.771 RESID 26 (S): HA 4.754 4.754 4.878 -0.124 RESID 26 (S): CA 56.681 56.681 55.575 1.106 RESID 26 (S): CB 63.435 63.435 64.027 -0.592 RESID 26 (S): H 8.332 8.332 7.860 0.472 RESID 27 (P): HA 4.758 4.758 4.855 -0.097 RESID 27 (P): C 175.545 175.545 176.498 -0.953 RESID 27 (P): CA 63.071 63.071 62.888 0.183 RESID 27 (P): CB 32.542 32.542 32.505 0.036 RESID 28 (R): N 119.387 119.387 119.225 0.162 RESID 28 (R): HA 4.750 4.750 4.705 0.045 RESID 28 (R): C 175.084 175.084 175.379 -0.295 RESID 28 (R): CA 54.233 54.233 54.240 -0.007 RESID 28 (R): CB 34.066 34.066 34.102 -0.036 RESID 28 (R): H 8.981 8.981 8.526 0.455 RESID 29 (C): N 121.336 121.336 121.243 0.093 RESID 29 (C): HA 5.105 5.105 5.001 0.104 RESID 29 (C): C 175.530 175.530 174.994 0.536 RESID 29 (C): CA 56.220 56.220 58.138 -1.918 RESID 29 (C): CB 41.115 41.115 26.234 14.881 RESID 29 (C): H 8.552 8.552 8.821 -0.269 RESID 30 (H): N 126.593 126.593 124.961 1.632 RESID 30 (H): HA 5.024 5.024 5.032 -0.008 RESID 30 (H): CA 54.056 54.056 53.960 0.096 RESID 30 (H): CB 34.719 34.719 32.272 2.447 RESID 30 (H): H 9.596 9.596 8.469 1.127 RESID 31 (P): HA 4.761 4.761 4.378 0.383 RESID 31 (P): C 177.727 177.727 176.302 1.425 RESID 31 (P): CA 63.070 63.070 62.693 0.377 RESID 31 (P): CB 32.474 32.474 33.062 -0.588 RESID 32 (L): N 119.176 119.176 120.976 -1.800 RESID 32 (L): HA 3.997 3.997 4.116 -0.119 RESID 32 (L): C 178.347 178.347 178.096 0.251 RESID 32 (L): CA 55.241 55.241 55.056 0.185 RESID 32 (L): CB 41.350 41.350 42.311 -0.961 RESID 32 (L): H 7.784 7.784 7.785 -0.001 RESID 33 (G): N 108.803 108.803 108.102 0.701 RESID 33 (G): C 174.236 174.236 172.789 1.447 RESID 33 (G): CA 47.661 47.661 44.875 2.786 RESID 33 (G): H 8.650 8.650 8.104 0.546 RESID 34 (K): N 122.519 122.519 119.108 3.411 RESID 34 (K): HA 4.321 4.321 5.156 -0.835 RESID 34 (K): C 175.600 175.600 175.273 0.327 RESID 34 (K): CA 54.155 54.155 54.706 -0.551 RESID 34 (K): CB 34.504 34.504 34.911 -0.407 RESID 34 (K): H 8.181 8.181 7.997 0.184 RESID 35 (L): N 120.853 120.853 120.772 0.081 RESID 35 (L): HA 3.413 3.413 4.241 -0.828 RESID 35 (L): C 176.480 176.480 176.843 -0.363 RESID 35 (L): CA 57.784 57.784 55.355 2.429 RESID 35 (L): CB 42.114 42.114 42.535 -0.421 RESID 35 (L): H 8.257 8.257 8.299 -0.042 RESID 36 (N): N 117.105 117.105 118.187 -1.082 RESID 36 (N): HA 4.224 4.224 4.256 -0.032 RESID 36 (N): C 174.567 174.567 173.819 0.748 RESID 36 (N): CA 55.874 55.874 55.009 0.865 RESID 36 (N): CB 37.437 37.437 36.332 1.105 RESID 36 (N): H 8.985 8.985 8.748 0.237 RESID 37 (N): N 118.952 118.952 116.773 2.179 RESID 37 (N): HA 4.906 4.906 5.157 -0.251 RESID 37 (N): CA 51.807 51.807 50.973 0.834 RESID 37 (N): CB 38.386 38.386 41.944 -3.558 RESID 37 (N): H 8.324 8.324 7.652 0.672 RESID 38 (P): HA 4.896 4.896 4.516 0.380 RESID 38 (P): C 174.716 174.716 175.526 -0.810 RESID 38 (P): CA 62.411 62.411 62.669 -0.258 RESID 38 (P): CB 31.320 31.320 30.735 0.585 RESID 39 (C): N 114.232 114.232 120.906 -6.674 RESID 39 (C): HA 4.964 4.964 4.931 0.033 RESID 39 (C): C 170.806 170.806 173.031 -2.225 RESID 39 (C): CA 53.759 53.759 56.646 -2.887 RESID 39 (C): CB 48.207 48.207 30.431 17.776 RESID 39 (C): H 7.165 7.165 7.889 -0.724 RESID 40 (E): N 117.461 117.461 120.331 -2.870 RESID 40 (E): HA 4.491 4.491 4.652 -0.161 RESID 40 (E): C 174.666 174.666 176.983 -2.317 RESID 40 (E): CA 54.967 54.967 55.182 -0.215 RESID 40 (E): CB 34.744 34.744 32.217 2.527 RESID 40 (E): H 6.769 6.769 8.289 -1.520 RESID 41 (V): N 114.051 114.051 124.598 -10.547 RESID 41 (V): HA 4.286 4.286 3.862 0.424 RESID 41 (V): C 176.533 176.533 176.428 0.105 RESID 41 (V): CA 63.021 63.021 65.201 -2.180 RESID 41 (V): CB 33.696 33.696 32.102 1.594 RESID 41 (V): H 8.412 8.412 8.767 -0.355 RESID 42 (E): N 119.921 119.921 116.171 3.750 RESID 42 (E): HA 5.101 5.101 4.708 0.393 RESID 42 (E): CA 53.084 53.084 53.112 -0.028 RESID 42 (E): CB 31.691 31.691 31.513 0.178 RESID 42 (E): H 7.953 7.953 7.935 0.018 RESID 43 (P): HA 3.886 3.886 3.696 0.190 RESID 43 (P): C 175.662 175.662 176.110 -0.448 RESID 43 (P): CA 62.259 62.259 62.301 -0.042 RESID 43 (P): CB 31.149 31.149 32.180 -1.031 RESID 44 (N): N 115.849 115.849 117.122 -1.273 RESID 44 (N): HA 4.619 4.619 4.523 0.096 RESID 44 (N): C 176.956 176.956 176.519 0.437 RESID 44 (N): CA 51.751 51.751 52.559 -0.808 RESID 44 (N): CB 37.966 37.966 38.529 -0.563 RESID 44 (N): H 8.075 8.075 7.936 0.139 RESID 45 (E): N 117.926 117.926 117.472 0.454 RESID 45 (E): HA 4.102 4.102 4.070 0.032 RESID 45 (E): C 176.477 176.477 176.496 -0.019 RESID 45 (E): CA 58.802 58.802 58.733 0.069 RESID 45 (E): CB 28.686 28.686 29.342 -0.656 RESID 45 (E): H 9.216 9.216 8.712 0.504 RESID 46 (N): N 116.435 116.435 117.668 -1.233 RESID 46 (N): HA 4.880 4.880 4.801 0.079 RESID 46 (N): C 175.308 175.308 175.363 -0.055 RESID 46 (N): CA 52.852 52.852 53.668 -0.816 RESID 46 (N): CB 39.520 39.520 39.097 0.423 RESID 46 (N): H 7.894 7.894 8.117 -0.223 RESID 47 (G): N 107.490 107.490 106.968 0.522 RESID 47 (G): C 172.910 172.910 172.928 -0.018 RESID 47 (G): CA 45.912 45.912 45.036 0.876 RESID 47 (G): H 8.197 8.197 7.876 0.321 RESID 48 (I): N 120.052 120.052 118.497 1.555 RESID 48 (I): HA 4.077 4.077 4.511 -0.434 RESID 48 (I): C 175.172 175.172 174.604 0.568 RESID 48 (I): CA 59.968 59.968 60.028 -0.060 RESID 48 (I): CB 38.918 38.918 40.476 -1.558 RESID 48 (I): H 7.396 7.396 7.376 0.020 RESID 49 (Y): N 129.078 129.078 122.648 6.430 RESID 49 (Y): HA 4.407 4.407 4.793 -0.386 RESID 49 (Y): C 174.986 174.986 176.570 -1.584 RESID 49 (Y): CA 59.733 59.733 58.131 1.602 RESID 49 (Y): CB 38.061 38.061 40.758 -2.696 RESID 49 (Y): H 8.852 8.852 9.183 -0.331 RESID 50 (S): N 119.729 119.729 114.925 4.804 RESID 50 (S): HA 4.516 4.516 4.567 -0.051 RESID 50 (S): C 174.953 174.953 175.192 -0.239 RESID 50 (S): CA 61.735 61.735 60.035 1.700 RESID 50 (S): CB 63.133 63.133 63.950 -0.817 RESID 50 (S): H 10.671 10.671 8.978 1.693 RESID 51 (Q): N 118.471 118.471 116.323 2.148 RESID 51 (Q): HA 4.010 4.010 4.224 -0.214 RESID 51 (Q): C 173.612 173.612 175.941 -2.329 RESID 51 (Q): CA 56.839 56.839 56.301 0.538 RESID 51 (Q): CB 32.892 32.892 29.450 3.442 RESID 51 (Q): H 10.268 10.268 8.223 2.045 RESID 52 (H): N 117.131 117.131 118.837 -1.706 RESID 52 (H): HA 4.616 4.616 4.597 0.019 RESID 52 (H): C 172.078 172.078 174.461 -2.383 RESID 52 (H): CA 53.582 53.582 57.467 -3.885 RESID 52 (H): CB 34.138 34.138 31.045 3.093 RESID 52 (H): H 8.370 8.370 8.036 0.334 RESID 53 (C): N 112.231 112.231 117.474 -5.243 RESID 53 (C): HA 4.416 4.416 4.609 -0.193 RESID 53 (C): CA 51.710 51.710 56.233 -4.523 RESID 53 (C): CB 39.673 39.673 29.268 10.405 RESID 53 (C): H 7.636 7.636 8.700 -1.064 RESID 54 (P): HA 5.002 5.002 4.413 0.589 RESID 54 (P): C 174.863 174.863 176.581 -1.718 RESID 54 (P): CA 63.476 63.476 62.241 1.235 RESID 54 (P): CB 32.414 32.414 32.495 -0.080 RESID 55 (C): N 116.464 116.464 118.746 -2.282 RESID 55 (C): HA 4.154 4.154 4.400 -0.246 RESID 55 (C): C 175.032 175.032 176.145 -1.113 RESID 55 (C): CA 56.052 56.052 60.888 -4.836 RESID 55 (C): CB 43.487 43.487 26.030 17.457 RESID 55 (C): H 8.571 8.571 8.821 -0.250 RESID 56 (G): N 107.523 107.523 112.999 -5.476 RESID 56 (G): C 171.606 171.606 173.804 -2.198 RESID 56 (G): CA 44.069 44.069 45.251 -1.182 RESID 56 (G): H 8.812 8.812 8.447 0.365 RESID 57 (E): N 116.413 116.413 119.192 -2.779 RESID 57 (E): HA 3.978 3.978 4.495 -0.517 RESID 57 (E): C 177.505 177.505 176.426 1.079 RESID 57 (E): CA 57.907 57.907 55.533 2.374 RESID 57 (E): CB 29.787 29.787 29.348 0.439 RESID 57 (E): H 8.151 8.151 8.012 0.139 RESID 58 (G): N 111.817 111.817 108.603 3.214 RESID 58 (G): C 173.733 173.733 173.166 0.567 RESID 58 (G): CA 45.303 45.303 45.206 0.097 RESID 58 (G): H 8.888 8.888 8.281 0.607 RESID 59 (L): N 119.973 119.973 119.303 0.670 RESID 59 (L): HA 4.964 4.964 4.604 0.360 RESID 59 (L): C 175.593 175.593 175.892 -0.299 RESID 59 (L): CA 53.205 53.205 53.248 -0.043 RESID 59 (L): CB 45.805 45.805 44.082 1.723 RESID 59 (L): H 7.649 7.649 7.732 -0.083 RESID 60 (S): N 114.284 114.284 114.697 -0.413 RESID 60 (S): HA 4.684 4.684 4.544 0.140 RESID 60 (S): C 174.283 174.283 173.631 0.652 RESID 60 (S): CA 56.657 56.657 57.331 -0.674 RESID 60 (S): CB 65.563 65.563 65.052 0.511 RESID 60 (S): H 9.224 9.224 8.282 0.942 RESID 61 (C): N 128.535 128.535 127.363 1.172 RESID 61 (C): HA 4.667 4.667 4.481 0.185 RESID 61 (C): C 173.159 173.159 175.182 -2.023 RESID 61 (C): CA 56.023 56.023 60.143 -4.120 RESID 61 (C): CB 36.957 36.957 25.619 11.338 RESID 61 (C): H 8.974 8.974 8.855 0.118 RESID 62 (T): N 127.057 127.057 121.640 5.417 RESID 62 (T): HA 4.398 4.398 4.601 -0.203 RESID 62 (T): C 172.225 172.225 172.615 -0.390 RESID 62 (T): CA 61.913 61.913 60.866 1.047 RESID 62 (T): CB 71.935 71.935 71.950 -0.015 RESID 62 (T): H 8.511 8.511 8.793 -0.282 RESID 63 (K): N 126.629 126.629 129.271 -2.642 RESID 63 (K): HA 4.653 4.653 4.157 0.496 RESID 63 (K): C 176.687 176.687 176.326 0.361 RESID 63 (K): CA 57.197 57.197 57.504 -0.307 RESID 63 (K): CB 31.865 31.865 32.426 -0.561 RESID 63 (K): H 8.703 8.703 8.846 -0.143 RESID 64 (V): N 121.648 121.648 122.949 -1.301 RESID 64 (V): HA 4.553 4.553 4.503 0.050 RESID 64 (V): C 175.765 175.765 175.131 0.634 RESID 64 (V): CA 60.679 60.679 61.247 -0.568 RESID 64 (V): CB 32.739 32.739 33.746 -1.007 RESID 64 (V): H 8.970 8.970 8.553 0.417 RESID 65 (G): N 109.277 109.277 108.937 0.340 RESID 65 (G): C 171.482 171.482 172.218 -0.736 RESID 65 (G): CA 44.999 44.999 44.745 0.254 RESID 65 (G): H 7.676 7.676 7.657 0.019 RESID 66 (E): N 118.752 118.752 117.492 1.260 RESID 66 (E): HA 4.871 4.871 4.786 0.085 RESID 66 (E): CA 53.395 53.395 53.376 0.019 RESID 66 (E): CB 30.503 30.503 30.166 0.337 RESID 66 (E): H 8.567 8.567 8.200 0.367 RESID 67 (P): HA 4.981 4.981 4.380 0.601 RESID 67 (P): C 176.621 176.621 177.017 -0.396 RESID 67 (P): CA 62.823 62.823 64.737 -1.915 RESID 67 (P): CB 33.399 33.399 32.265 1.134 RESID 68 (N): N 121.782 121.782 116.562 5.220 RESID 68 (N): HA 4.463 4.463 4.786 -0.323 RESID 68 (N): C 173.209 173.209 173.858 -0.649 RESID 68 (N): CA 54.001 54.001 52.370 1.631 RESID 68 (N): CB 38.618 38.618 38.279 0.339 RESID 68 (N): H 8.463 8.463 8.317 0.146 RESID 69 (K): N 120.130 120.130 122.807 -2.677 RESID 69 (K): HA 4.258 4.258 4.295 -0.037 RESID 69 (K): C 174.142 174.142 175.441 -1.299 RESID 69 (K): CA 56.249 56.249 56.014 0.235 RESID 69 (K): CB 32.283 32.283 31.508 0.776 RESID 69 (K): H 7.919 7.919 7.672 0.247 RESID 70 (L): N 128.061 128.061 124.867 3.194 RESID 70 (L): HA 5.061 5.061 4.532 0.529 RESID 70 (L): C 178.321 178.321 176.626 1.695 RESID 70 (L): CA 53.932 53.932 55.117 -1.185 RESID 70 (L): CB 43.034 43.034 42.940 0.094 RESID 70 (L): H 8.124 8.124 7.980 0.144 RESID 71 (R): N 122.594 122.594 121.016 1.578 RESID 71 (R): HA 5.014 5.014 5.044 -0.030 RESID 71 (R): C 176.757 176.757 175.314 1.443 RESID 71 (R): CA 53.604 53.604 54.370 -0.766 RESID 71 (R): CB 35.827 35.827 34.333 1.494 RESID 71 (R): H 9.143 9.143 8.936 0.207 RESID 72 (C): N 119.113 119.113 123.501 -4.388 RESID 72 (C): HA 5.013 5.013 4.582 0.431 RESID 72 (C): C 175.776 175.776 173.926 1.850 RESID 72 (C): CA 54.978 54.978 60.654 -5.676 RESID 72 (C): CB 40.923 40.923 27.010 13.913 RESID 72 (C): H 8.512 8.512 8.563 -0.051 RESID 73 (Q): N 125.642 125.642 123.885 1.757 RESID 73 (Q): HA 4.736 4.736 4.662 0.074 RESID 73 (Q): C 174.367 174.367 174.440 -0.073 RESID 73 (Q): CA 54.148 54.148 54.188 -0.040 RESID 73 (Q): CB 33.236 33.236 33.113 0.123 RESID 73 (Q): H 9.228 9.228 8.179 1.049 RESID 74 (E): N 121.726 121.726 124.740 -3.014 RESID 74 (E): HA 4.293 4.293 4.268 0.026 RESID 74 (E): C 176.630 176.630 176.246 0.384 RESID 74 (E): CA 57.708 57.708 56.930 0.778 RESID 74 (E): CB 30.034 30.034 29.439 0.595 RESID 74 (E): H 8.949 8.949 8.671 0.278 RESID 75 (E): N 123.739 123.739 126.048 -2.309 RESID 75 (E): HA 4.261 4.261 4.256 0.005 RESID 75 (E): C 175.368 175.368 175.437 -0.069 RESID 75 (E): CA 56.714 56.714 56.361 0.353 RESID 75 (E): CB 30.493 30.493 30.615 -0.122 RESID 75 (E): H 8.240 8.240 8.152 0.088 N HA C CA CB H RESID 3 (T): -2.463 -0.346 ----- -0.545 0.161 -0.167 RESID 4 (C): -1.044 0.299 0.234 -5.434 8.766 -0.266 RESID 5 (G): 7.031 ----- 0.459 1.672 ----- 0.747 RESID 6 (G): -0.713 ----- -0.919 0.180 ----- 0.276 RESID 7 (K): -2.438 0.078 -0.561 -1.474 0.322 -0.352 RESID 8 (Q): 0.632 -0.734 1.127 -0.250 -1.476 0.182 RESID 9 (C): 2.511 0.113 2.747 -5.285 4.976 -0.355 RESID 10 (K): -0.381 0.025 ----- -0.154 -1.608 0.501 RESID 11 (P): ----- -0.085 -0.589 1.266 -0.303 ----- RESID 12 (N): 3.394 0.067 1.447 -0.416 -0.783 0.034 RESID 13 (S): 2.062 0.348 -1.961 0.974 1.599 0.313 RESID 14 (C): -0.089 0.410 ----- -0.947 12.897 1.809 RESID 15 (C): -2.823 0.537 ----- ----- 11.848 0.107 RESID 16 (V): 3.741 -0.151 1.044 -0.912 0.124 0.461 RESID 17 (Q): -0.884 -0.530 0.119 1.870 -1.785 -0.311 RESID 18 (N): -0.069 -0.227 0.140 0.750 -0.478 -0.118 RESID 19 (S): 1.907 0.021 0.494 0.044 -0.019 0.699 RESID 20 (H): -1.691 0.131 0.218 0.636 -0.600 -0.010 RESID 21 (G): -0.650 ----- -0.773 -0.302 ----- -0.120 RESID 22 (K): 0.760 0.034 -0.305 0.259 -0.695 0.182 RESID 23 (G): 1.704 ----- 0.207 0.441 ----- 0.157 RESID 24 (K): -0.490 -0.118 0.874 1.066 -0.324 0.155 RESID 25 (D): -4.287 0.002 0.068 -0.627 1.211 -0.274 RESID 26 (S): -2.771 -0.124 ----- 1.106 -0.592 0.472 RESID 27 (P): ----- -0.097 -0.953 0.183 0.036 ----- RESID 28 (R): 0.162 0.045 -0.295 -0.007 -0.036 0.455 RESID 29 (C): 0.093 0.104 0.536 -1.918 14.881 -0.269 RESID 30 (H): 1.632 -0.008 ----- 0.096 2.447 1.127 RESID 31 (P): ----- 0.383 1.425 0.377 -0.588 ----- RESID 32 (L): -1.800 -0.119 0.251 0.185 -0.961 -0.001 RESID 33 (G): 0.701 ----- 1.447 2.786 ----- 0.546 RESID 34 (K): 3.411 -0.835 0.327 -0.551 -0.407 0.184 RESID 35 (L): 0.081 -0.828 -0.363 2.429 -0.421 -0.042 RESID 36 (N): -1.082 -0.032 0.748 0.865 1.105 0.237 RESID 37 (N): 2.179 -0.251 ----- 0.834 -3.558 0.672 RESID 38 (P): ----- 0.380 -0.810 -0.258 0.585 ----- RESID 39 (C): -6.674 0.033 -2.225 -2.887 17.776 -0.724 RESID 40 (E): -2.870 -0.161 -2.317 -0.215 2.527 -1.520 RESID 41 (V): -10.547 0.424 0.105 -2.180 1.594 -0.355 RESID 42 (E): 3.750 0.393 ----- -0.028 0.178 0.018 RESID 43 (P): ----- 0.190 -0.448 -0.042 -1.031 ----- RESID 44 (N): -1.273 0.096 0.437 -0.808 -0.563 0.139 RESID 45 (E): 0.454 0.032 -0.019 0.069 -0.656 0.504 RESID 46 (N): -1.233 0.079 -0.055 -0.816 0.423 -0.223 RESID 47 (G): 0.522 ----- -0.018 0.876 ----- 0.321 RESID 48 (I): 1.555 -0.434 0.568 -0.060 -1.558 0.020 RESID 49 (Y): 6.430 -0.386 -1.584 1.602 -2.696 -0.331 RESID 50 (S): 4.804 -0.051 -0.239 1.700 -0.817 1.693 RESID 51 (Q): 2.148 -0.214 -2.329 0.538 3.442 2.045 RESID 52 (H): -1.706 0.019 -2.383 -3.885 3.093 0.334 RESID 53 (C): -5.243 -0.193 ----- -4.523 10.405 -1.064 RESID 54 (P): ----- 0.589 -1.718 1.235 -0.080 ----- RESID 55 (C): -2.282 -0.246 -1.113 -4.836 17.457 -0.250 RESID 56 (G): -5.476 ----- -2.198 -1.182 ----- 0.365 RESID 57 (E): -2.779 -0.517 1.079 2.374 0.439 0.139 RESID 58 (G): 3.214 ----- 0.567 0.097 ----- 0.607 RESID 59 (L): 0.670 0.360 -0.299 -0.043 1.723 -0.083 RESID 60 (S): -0.413 0.140 0.652 -0.674 0.511 0.942 RESID 61 (C): 1.172 0.185 -2.023 -4.120 11.338 0.118 RESID 62 (T): 5.417 -0.203 -0.390 1.047 -0.015 -0.282 RESID 63 (K): -2.642 0.496 0.361 -0.307 -0.561 -0.143 RESID 64 (V): -1.301 0.050 0.634 -0.568 -1.007 0.417 RESID 65 (G): 0.340 ----- -0.736 0.254 ----- 0.019 RESID 66 (E): 1.260 0.085 ----- 0.019 0.337 0.367 RESID 67 (P): ----- 0.601 -0.396 -1.915 1.134 ----- RESID 68 (N): 5.220 -0.323 -0.649 1.631 0.339 0.146 RESID 69 (K): -2.677 -0.037 -1.299 0.235 0.776 0.247 RESID 70 (L): 3.194 0.529 1.695 -1.185 0.094 0.144 RESID 71 (R): 1.578 -0.030 1.443 -0.766 1.494 0.207 RESID 72 (C): -4.388 0.431 1.850 -5.676 13.913 -0.051 RESID 73 (Q): 1.757 0.074 -0.073 -0.040 0.123 1.049 RESID 74 (E): -3.014 0.026 0.384 0.778 0.595 0.278 RESID 75 (E): -2.309 0.005 -0.069 0.353 -0.122 0.088 DATA CS_STAT_INFO N RMS: 3.078 ppm Count: 67 Average Difference: 0.102 +/- 3.100 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 83 Average Difference: -0.035 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 1.109 ppm Count: 64 Average Difference: 0.090 +/- 1.114 ppm DATA CS_STAT_INFO CA RMS: 1.825 ppm Count: 73 Average Difference: 0.345 +/- 1.804 ppm DATA CS_STAT_INFO CB RMS: 5.218 ppm Count: 65 Average Difference: -1.966 +/- 4.871 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 67 Average Difference: -0.189 +/- 0.565 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.677 121.677 122.966 -1.289 RESID 2 (V): HA 4.295 4.295 4.236 0.059 RESID 2 (V): C 174.704 174.704 175.244 -0.540 RESID 2 (V): CA 62.162 62.162 62.406 -0.244 RESID 2 (V): CB 33.868 33.868 32.508 1.360 RESID 2 (V): H 8.624 8.624 8.801 -0.177 RESID 3 (T): N 119.822 119.822 121.702 -1.880 RESID 3 (T): HA 4.795 4.795 4.896 -0.101 RESID 3 (T): CA 61.046 61.046 61.774 -0.728 RESID 3 (T): CB 70.494 70.494 69.656 0.838 RESID 3 (T): H 8.231 8.231 8.483 -0.252 RESID 4 (C): N 122.836 122.836 124.674 -1.838 RESID 4 (C): HA 4.966 4.966 4.671 0.295 RESID 4 (C): C 175.697 175.697 175.466 0.231 RESID 4 (C): CA 52.870 52.870 57.853 -4.983 RESID 4 (C): CB 38.872 38.872 29.694 9.178 RESID 4 (C): H 8.892 8.892 9.057 -0.165 RESID 5 (G): N 118.846 118.846 112.250 6.596 RESID 5 (G): C 175.371 175.371 174.750 0.621 RESID 5 (G): CA 47.335 47.335 45.618 1.717 RESID 5 (G): H 9.717 9.717 9.066 0.651 RESID 6 (G): N 105.079 105.079 105.144 -0.065 RESID 6 (G): C 173.435 173.435 174.418 -0.983 RESID 6 (G): CA 44.893 44.893 44.819 0.074 RESID 6 (G): H 8.486 8.486 8.363 0.123 RESID 7 (K): N 119.945 119.945 122.265 -2.320 RESID 7 (K): HA 4.595 4.595 4.549 0.046 RESID 7 (K): C 174.892 174.892 175.582 -0.690 RESID 7 (K): CA 54.257 54.257 55.367 -1.110 RESID 7 (K): CB 34.235 34.235 33.728 0.507 RESID 7 (K): H 7.443 7.443 7.746 -0.303 RESID 8 (Q): N 122.168 122.168 120.246 1.922 RESID 8 (Q): HA 4.425 4.425 4.926 -0.501 RESID 8 (Q): C 176.520 176.520 175.688 0.832 RESID 8 (Q): CA 55.891 55.891 56.205 -0.314 RESID 8 (Q): CB 29.176 29.176 30.275 -1.099 RESID 8 (Q): H 8.640 8.640 8.393 0.247 RESID 9 (C): N 124.437 124.437 121.780 2.657 RESID 9 (C): HA 4.948 4.948 4.855 0.093 RESID 9 (C): C 176.331 176.331 174.041 2.290 RESID 9 (C): CA 52.336 52.336 57.801 -5.465 RESID 9 (C): CB 36.773 36.773 31.208 5.565 RESID 9 (C): H 8.758 8.758 8.567 0.191 RESID 10 (K): N 122.375 122.375 121.985 0.390 RESID 10 (K): HA 4.419 4.419 4.335 0.084 RESID 10 (K): CA 55.861 55.861 55.761 0.100 RESID 10 (K): CB 30.876 30.876 32.307 -1.431 RESID 10 (K): H 8.878 8.878 8.306 0.572 RESID 11 (P): HA 4.346 4.346 4.435 -0.089 RESID 11 (P): C 175.600 175.600 176.840 -1.240 RESID 11 (P): CA 64.060 64.060 62.768 1.292 RESID 11 (P): CB 32.059 32.059 32.315 -0.256 RESID 12 (N): N 116.452 116.452 113.782 2.670 RESID 12 (N): HA 4.375 4.375 4.311 0.063 RESID 12 (N): C 174.843 174.843 173.468 1.375 RESID 12 (N): CA 54.064 54.064 54.459 -0.395 RESID 12 (N): CB 36.825 36.825 37.830 -1.005 RESID 12 (N): H 8.740 8.740 8.820 -0.080 RESID 13 (S): N 114.112 114.112 111.600 2.512 RESID 13 (S): HA 5.534 5.534 5.291 0.243 RESID 13 (S): C 171.947 171.947 173.946 -1.999 RESID 13 (S): CA 58.262 58.262 57.441 0.821 RESID 13 (S): CB 67.397 67.397 65.822 1.575 RESID 13 (S): H 7.941 7.941 7.630 0.311 RESID 14 (C): N 120.894 120.894 120.751 0.143 RESID 14 (C): HA 5.126 5.126 4.793 0.333 RESID 14 (C): CA 56.032 56.032 56.647 -0.615 RESID 14 (C): CB 42.371 42.371 29.690 12.681 RESID 14 (C): H 9.868 9.868 8.111 1.757 RESID 15 (C): N 118.121 118.121 121.371 -3.250 RESID 15 (C): HA 5.528 5.528 5.318 0.210 RESID 15 (C): CB 38.295 38.295 26.277 12.018 RESID 15 (C): H 8.957 8.957 8.921 0.036 RESID 16 (V): N 120.961 120.961 118.167 2.794 RESID 16 (V): HA 4.854 4.854 4.896 -0.042 RESID 16 (V): C 175.555 175.555 174.662 0.893 RESID 16 (V): CA 58.847 58.847 59.948 -1.101 RESID 16 (V): CB 34.657 34.657 34.100 0.557 RESID 16 (V): H 8.926 8.926 8.829 0.097 RESID 17 (Q): N 121.824 121.824 125.009 -3.185 RESID 17 (Q): HA 4.150 4.150 4.599 -0.449 RESID 17 (Q): C 174.889 174.889 174.753 0.136 RESID 17 (Q): CA 56.677 56.677 54.983 1.694 RESID 17 (Q): CB 30.632 30.632 30.615 0.017 RESID 17 (Q): H 8.310 8.310 8.478 -0.168 RESID 18 (N): N 120.596 120.596 121.952 -1.356 RESID 18 (N): HA 4.677 4.677 4.806 -0.129 RESID 18 (N): C 175.315 175.315 174.375 0.940 RESID 18 (N): CA 53.349 53.349 52.801 0.548 RESID 18 (N): CB 39.089 39.089 39.214 -0.125 RESID 18 (N): H 8.668 8.668 8.768 -0.100 RESID 19 (S): N 116.881 116.881 114.288 2.593 RESID 19 (S): HA 4.374 4.374 4.487 -0.113 RESID 19 (S): C 174.661 174.661 174.299 0.362 RESID 19 (S): CA 58.809 58.809 59.113 -0.304 RESID 19 (S): CB 63.800 63.800 63.627 0.173 RESID 19 (S): H 8.444 8.444 7.845 0.599 RESID 20 (H): N 120.164 120.164 125.026 -4.862 RESID 20 (H): HA 4.688 4.688 4.658 0.030 RESID 20 (H): C 175.089 175.089 175.124 -0.035 RESID 20 (H): CA 55.800 55.800 55.942 -0.142 RESID 20 (H): CB 29.470 29.470 29.653 -0.183 RESID 20 (H): H 8.506 8.506 8.454 0.052 RESID 21 (G): N 109.894 109.894 109.390 0.504 RESID 21 (G): C 174.060 174.060 175.471 -1.411 RESID 21 (G): CA 45.429 45.429 45.391 0.038 RESID 21 (G): H 8.294 8.294 8.217 0.077 RESID 22 (K): N 120.838 120.838 120.302 0.536 RESID 22 (K): HA 4.308 4.308 4.409 -0.101 RESID 22 (K): C 177.137 177.137 177.651 -0.514 RESID 22 (K): CA 56.371 56.371 55.758 0.613 RESID 22 (K): CB 32.558 32.558 33.046 -0.488 RESID 22 (K): H 8.325 8.325 8.258 0.067 RESID 23 (G): N 110.032 110.032 107.608 2.424 RESID 23 (G): C 173.966 173.966 174.537 -0.571 RESID 23 (G): CA 45.213 45.213 44.942 0.271 RESID 23 (G): H 8.400 8.400 8.540 -0.140 RESID 24 (K): N 120.590 120.590 122.128 -1.538 RESID 24 (K): HA 4.360 4.360 4.565 -0.205 RESID 24 (K): C 176.125 176.125 175.146 0.979 RESID 24 (K): CA 56.047 56.047 55.093 0.954 RESID 24 (K): CB 32.997 32.997 32.848 0.149 RESID 24 (K): H 8.150 8.150 8.147 0.003 RESID 25 (D): N 121.857 121.857 123.482 -1.625 RESID 25 (D): HA 4.689 4.689 4.417 0.272 RESID 25 (D): C 175.782 175.782 175.540 0.242 RESID 25 (D): CA 54.024 54.024 54.534 -0.510 RESID 25 (D): CB 41.872 41.872 40.120 1.752 RESID 25 (D): H 8.348 8.348 8.612 -0.264 RESID 26 (S): N 116.768 116.768 117.936 -1.168 RESID 26 (S): HA 4.754 4.754 4.869 -0.115 RESID 26 (S): CA 56.681 56.681 54.432 2.249 RESID 26 (S): CB 63.435 63.435 64.029 -0.594 RESID 26 (S): H 8.332 8.332 7.890 0.442 RESID 27 (P): HA 4.758 4.758 4.841 -0.083 RESID 27 (P): C 175.545 175.545 176.462 -0.917 RESID 27 (P): CA 63.071 63.071 62.755 0.316 RESID 27 (P): CB 32.542 32.542 32.548 -0.006 RESID 28 (R): N 119.387 119.387 118.808 0.579 RESID 28 (R): HA 4.750 4.750 4.730 0.020 RESID 28 (R): C 175.084 175.084 175.171 -0.087 RESID 28 (R): CA 54.233 54.233 54.610 -0.377 RESID 28 (R): CB 34.066 34.066 35.038 -0.972 RESID 28 (R): H 8.981 8.981 8.820 0.161 RESID 29 (C): N 121.336 121.336 119.805 1.531 RESID 29 (C): HA 5.105 5.105 5.315 -0.210 RESID 29 (C): C 175.530 175.530 175.221 0.309 RESID 29 (C): CA 56.220 56.220 57.880 -1.660 RESID 29 (C): CB 41.115 41.115 26.455 14.660 RESID 29 (C): H 8.552 8.552 8.679 -0.127 RESID 30 (H): N 126.593 126.593 125.318 1.275 RESID 30 (H): HA 5.024 5.024 5.054 -0.030 RESID 30 (H): CA 54.056 54.056 53.958 0.098 RESID 30 (H): CB 34.719 34.719 31.904 2.815 RESID 30 (H): H 9.596 9.596 8.535 1.061 RESID 31 (P): HA 4.761 4.761 4.574 0.187 RESID 31 (P): C 177.727 177.727 176.446 1.281 RESID 31 (P): CA 63.070 63.070 62.662 0.408 RESID 31 (P): CB 32.474 32.474 32.990 -0.516 RESID 32 (L): N 119.176 119.176 121.547 -2.371 RESID 32 (L): HA 3.997 3.997 4.046 -0.049 RESID 32 (L): C 178.347 178.347 178.235 0.112 RESID 32 (L): CA 55.241 55.241 55.250 -0.009 RESID 32 (L): CB 41.350 41.350 42.046 -0.696 RESID 32 (L): H 7.784 7.784 7.828 -0.044 RESID 33 (G): N 108.803 108.803 109.583 -0.780 RESID 33 (G): C 174.236 174.236 172.962 1.274 RESID 33 (G): CA 47.661 47.661 45.025 2.636 RESID 33 (G): H 8.650 8.650 8.066 0.584 RESID 34 (K): N 122.519 122.519 119.416 3.103 RESID 34 (K): HA 4.321 4.321 5.102 -0.781 RESID 34 (K): C 175.600 175.600 175.371 0.229 RESID 34 (K): CA 54.155 54.155 54.772 -0.617 RESID 34 (K): CB 34.504 34.504 34.663 -0.159 RESID 34 (K): H 8.181 8.181 7.947 0.234 RESID 35 (L): N 120.853 120.853 120.309 0.544 RESID 35 (L): HA 3.413 3.413 4.182 -0.769 RESID 35 (L): C 176.480 176.480 177.096 -0.616 RESID 35 (L): CA 57.784 57.784 55.331 2.453 RESID 35 (L): CB 42.114 42.114 42.574 -0.460 RESID 35 (L): H 8.257 8.257 8.276 -0.019 RESID 36 (N): N 117.105 117.105 118.454 -1.349 RESID 36 (N): HA 4.224 4.224 4.275 -0.051 RESID 36 (N): C 174.567 174.567 173.836 0.731 RESID 36 (N): CA 55.874 55.874 54.661 1.213 RESID 36 (N): CB 37.437 37.437 36.581 0.856 RESID 36 (N): H 8.985 8.985 8.807 0.178 RESID 37 (N): N 118.952 118.952 117.038 1.914 RESID 37 (N): HA 4.906 4.906 5.210 -0.304 RESID 37 (N): CA 51.807 51.807 51.196 0.611 RESID 37 (N): CB 38.386 38.386 41.342 -2.956 RESID 37 (N): H 8.324 8.324 7.611 0.713 RESID 38 (P): HA 4.896 4.896 4.438 0.458 RESID 38 (P): C 174.716 174.716 175.341 -0.625 RESID 38 (P): CA 62.411 62.411 62.704 -0.293 RESID 38 (P): CB 31.320 31.320 30.753 0.567 RESID 39 (C): N 114.232 114.232 120.223 -5.991 RESID 39 (C): HA 4.964 4.964 4.989 -0.025 RESID 39 (C): C 170.806 170.806 173.222 -2.416 RESID 39 (C): CA 53.759 53.759 56.084 -2.325 RESID 39 (C): CB 48.207 48.207 30.573 17.634 RESID 39 (C): H 7.165 7.165 7.742 -0.577 RESID 40 (E): N 117.461 117.461 120.213 -2.752 RESID 40 (E): HA 4.491 4.491 4.693 -0.202 RESID 40 (E): C 174.666 174.666 176.811 -2.145 RESID 40 (E): CA 54.967 54.967 55.204 -0.237 RESID 40 (E): CB 34.744 34.744 32.536 2.208 RESID 40 (E): H 6.769 6.769 8.401 -1.632 RESID 41 (V): N 114.051 114.051 124.330 -10.279 RESID 41 (V): HA 4.286 4.286 3.900 0.386 RESID 41 (V): C 176.533 176.533 176.615 -0.082 RESID 41 (V): CA 63.021 63.021 65.405 -2.384 RESID 41 (V): CB 33.696 33.696 32.298 1.398 RESID 41 (V): H 8.412 8.412 8.596 -0.184 RESID 42 (E): N 119.921 119.921 115.701 4.220 RESID 42 (E): HA 5.101 5.101 4.804 0.297 RESID 42 (E): CA 53.084 53.084 53.526 -0.442 RESID 42 (E): CB 31.691 31.691 31.926 -0.235 RESID 42 (E): H 7.953 7.953 8.247 -0.294 RESID 43 (P): HA 3.886 3.886 3.749 0.137 RESID 43 (P): C 175.662 175.662 176.109 -0.447 RESID 43 (P): CA 62.259 62.259 62.311 -0.052 RESID 43 (P): CB 31.149 31.149 32.197 -1.048 RESID 44 (N): N 115.849 115.849 117.248 -1.399 RESID 44 (N): HA 4.619 4.619 4.546 0.073 RESID 44 (N): C 176.956 176.956 176.621 0.335 RESID 44 (N): CA 51.751 51.751 52.346 -0.595 RESID 44 (N): CB 37.966 37.966 38.443 -0.477 RESID 44 (N): H 8.075 8.075 7.934 0.141 RESID 45 (E): N 117.926 117.926 118.727 -0.801 RESID 45 (E): HA 4.102 4.102 4.056 0.046 RESID 45 (E): C 176.477 176.477 176.768 -0.291 RESID 45 (E): CA 58.802 58.802 58.719 0.083 RESID 45 (E): CB 28.686 28.686 29.405 -0.719 RESID 45 (E): H 9.216 9.216 8.691 0.525 RESID 46 (N): N 116.435 116.435 116.354 0.081 RESID 46 (N): HA 4.880 4.880 4.808 0.072 RESID 46 (N): C 175.308 175.308 175.424 -0.116 RESID 46 (N): CA 52.852 52.852 53.686 -0.834 RESID 46 (N): CB 39.520 39.520 39.077 0.443 RESID 46 (N): H 7.894 7.894 8.076 -0.182 RESID 47 (G): N 107.490 107.490 106.693 0.797 RESID 47 (G): C 172.910 172.910 172.942 -0.032 RESID 47 (G): CA 45.912 45.912 44.975 0.937 RESID 47 (G): H 8.197 8.197 7.849 0.348 RESID 48 (I): N 120.052 120.052 118.591 1.461 RESID 48 (I): HA 4.077 4.077 4.437 -0.360 RESID 48 (I): C 175.172 175.172 174.576 0.596 RESID 48 (I): CA 59.968 59.968 60.011 -0.043 RESID 48 (I): CB 38.918 38.918 40.236 -1.318 RESID 48 (I): H 7.396 7.396 7.334 0.062 RESID 49 (Y): N 129.078 129.078 122.449 6.629 RESID 49 (Y): HA 4.407 4.407 4.694 -0.287 RESID 49 (Y): C 174.986 174.986 176.246 -1.260 RESID 49 (Y): CA 59.733 59.733 58.128 1.605 RESID 49 (Y): CB 38.061 38.061 40.861 -2.800 RESID 49 (Y): H 8.852 8.852 9.131 -0.279 RESID 50 (S): N 119.729 119.729 114.664 5.065 RESID 50 (S): HA 4.516 4.516 4.566 -0.050 RESID 50 (S): C 174.953 174.953 175.079 -0.126 RESID 50 (S): CA 61.735 61.735 59.815 1.920 RESID 50 (S): CB 63.133 63.133 64.141 -1.008 RESID 50 (S): H 10.671 10.671 8.822 1.849 RESID 51 (Q): N 118.471 118.471 117.795 0.676 RESID 51 (Q): HA 4.010 4.010 4.212 -0.202 RESID 51 (Q): C 173.612 173.612 175.752 -2.140 RESID 51 (Q): CA 56.839 56.839 56.273 0.567 RESID 51 (Q): CB 32.892 32.892 29.695 3.197 RESID 51 (Q): H 10.268 10.268 7.918 2.350 RESID 52 (H): N 117.131 117.131 115.848 1.283 RESID 52 (H): HA 4.616 4.616 4.611 0.005 RESID 52 (H): C 172.078 172.078 174.171 -2.093 RESID 52 (H): CA 53.582 53.582 56.205 -2.623 RESID 52 (H): CB 34.138 34.138 30.945 3.193 RESID 52 (H): H 8.370 8.370 7.647 0.723 RESID 53 (C): N 112.231 112.231 119.051 -6.820 RESID 53 (C): HA 4.416 4.416 4.495 -0.079 RESID 53 (C): CA 51.710 51.710 56.642 -4.931 RESID 53 (C): CB 39.673 39.673 28.882 10.791 RESID 53 (C): H 7.636 7.636 8.831 -1.195 RESID 54 (P): HA 5.002 5.002 4.419 0.583 RESID 54 (P): C 174.863 174.863 176.586 -1.723 RESID 54 (P): CA 63.476 63.476 62.251 1.226 RESID 54 (P): CB 32.414 32.414 32.467 -0.053 RESID 55 (C): N 116.464 116.464 118.441 -1.977 RESID 55 (C): HA 4.154 4.154 4.376 -0.222 RESID 55 (C): C 175.032 175.032 176.045 -1.013 RESID 55 (C): CA 56.052 56.052 61.268 -5.216 RESID 55 (C): CB 43.487 43.487 25.925 17.562 RESID 55 (C): H 8.571 8.571 8.760 -0.189 RESID 56 (G): N 107.523 107.523 112.186 -4.663 RESID 56 (G): C 171.606 171.606 173.734 -2.128 RESID 56 (G): CA 44.069 44.069 45.504 -1.435 RESID 56 (G): H 8.812 8.812 8.708 0.104 RESID 57 (E): N 116.413 116.413 119.318 -2.905 RESID 57 (E): HA 3.978 3.978 4.507 -0.529 RESID 57 (E): C 177.505 177.505 176.482 1.023 RESID 57 (E): CA 57.907 57.907 55.572 2.335 RESID 57 (E): CB 29.787 29.787 29.456 0.331 RESID 57 (E): H 8.151 8.151 8.001 0.150 RESID 58 (G): N 111.817 111.817 108.658 3.159 RESID 58 (G): C 173.733 173.733 173.093 0.640 RESID 58 (G): CA 45.303 45.303 45.183 0.120 RESID 58 (G): H 8.888 8.888 8.262 0.626 RESID 59 (L): N 119.973 119.973 118.832 1.141 RESID 59 (L): HA 4.964 4.964 4.631 0.333 RESID 59 (L): C 175.593 175.593 175.929 -0.336 RESID 59 (L): CA 53.205 53.205 53.266 -0.061 RESID 59 (L): CB 45.805 45.805 44.097 1.708 RESID 59 (L): H 7.649 7.649 7.672 -0.023 RESID 60 (S): N 114.284 114.284 114.530 -0.246 RESID 60 (S): HA 4.684 4.684 4.572 0.112 RESID 60 (S): C 174.283 174.283 173.938 0.345 RESID 60 (S): CA 56.657 56.657 57.339 -0.682 RESID 60 (S): CB 65.563 65.563 65.300 0.263 RESID 60 (S): H 9.224 9.224 8.344 0.880 RESID 61 (C): N 128.535 128.535 127.555 0.980 RESID 61 (C): HA 4.667 4.667 4.449 0.218 RESID 61 (C): C 173.159 173.159 174.863 -1.704 RESID 61 (C): CA 56.023 56.023 59.939 -3.916 RESID 61 (C): CB 36.957 36.957 25.221 11.736 RESID 61 (C): H 8.974 8.974 8.993 -0.019 RESID 62 (T): N 127.057 127.057 121.043 6.014 RESID 62 (T): HA 4.398 4.398 4.596 -0.198 RESID 62 (T): C 172.225 172.225 173.114 -0.889 RESID 62 (T): CA 61.913 61.913 60.990 0.923 RESID 62 (T): CB 71.935 71.935 71.705 0.230 RESID 62 (T): H 8.511 8.511 8.899 -0.388 RESID 63 (K): N 126.629 126.629 129.376 -2.747 RESID 63 (K): HA 4.653 4.653 4.320 0.333 RESID 63 (K): C 176.687 176.687 176.660 0.027 RESID 63 (K): CA 57.197 57.197 57.318 -0.121 RESID 63 (K): CB 31.865 31.865 32.600 -0.735 RESID 63 (K): H 8.703 8.703 8.844 -0.141 RESID 64 (V): N 121.648 121.648 121.909 -0.261 RESID 64 (V): HA 4.553 4.553 4.537 0.016 RESID 64 (V): C 175.765 175.765 174.461 1.304 RESID 64 (V): CA 60.679 60.679 60.604 0.075 RESID 64 (V): CB 32.739 32.739 32.862 -0.123 RESID 64 (V): H 8.970 8.970 8.923 0.047 RESID 65 (G): N 109.277 109.277 108.663 0.614 RESID 65 (G): C 171.482 171.482 172.221 -0.739 RESID 65 (G): CA 44.999 44.999 45.419 -0.420 RESID 65 (G): H 7.676 7.676 7.487 0.189 RESID 66 (E): N 118.752 118.752 117.827 0.925 RESID 66 (E): HA 4.871 4.871 4.787 0.084 RESID 66 (E): CA 53.395 53.395 54.408 -1.013 RESID 66 (E): CB 30.503 30.503 30.761 -0.258 RESID 66 (E): H 8.567 8.567 8.329 0.238 RESID 67 (P): HA 4.981 4.981 4.396 0.585 RESID 67 (P): C 176.621 176.621 176.442 0.179 RESID 67 (P): CA 62.823 62.823 64.411 -1.588 RESID 67 (P): CB 33.399 33.399 32.207 1.192 RESID 68 (N): N 121.782 121.782 116.135 5.647 RESID 68 (N): HA 4.463 4.463 4.802 -0.339 RESID 68 (N): C 173.209 173.209 173.801 -0.592 RESID 68 (N): CA 54.001 54.001 51.949 2.053 RESID 68 (N): CB 38.618 38.618 38.090 0.528 RESID 68 (N): H 8.463 8.463 8.384 0.079 RESID 69 (K): N 120.130 120.130 124.212 -4.082 RESID 69 (K): HA 4.258 4.258 4.295 -0.037 RESID 69 (K): C 174.142 174.142 175.078 -0.936 RESID 69 (K): CA 56.249 56.249 55.789 0.460 RESID 69 (K): CB 32.283 32.283 31.827 0.456 RESID 69 (K): H 7.919 7.919 7.708 0.211 RESID 70 (L): N 128.061 128.061 125.836 2.225 RESID 70 (L): HA 5.061 5.061 4.475 0.586 RESID 70 (L): C 178.321 178.321 175.929 2.392 RESID 70 (L): CA 53.932 53.932 55.045 -1.113 RESID 70 (L): CB 43.034 43.034 43.051 -0.017 RESID 70 (L): H 8.124 8.124 7.937 0.187 RESID 71 (R): N 122.594 122.594 124.130 -1.536 RESID 71 (R): HA 5.014 5.014 4.988 0.026 RESID 71 (R): C 176.757 176.757 175.235 1.522 RESID 71 (R): CA 53.604 53.604 54.519 -0.915 RESID 71 (R): CB 35.827 35.827 34.813 1.014 RESID 71 (R): H 9.143 9.143 8.668 0.475 RESID 72 (C): N 119.113 119.113 122.510 -3.397 RESID 72 (C): HA 5.013 5.013 4.572 0.441 RESID 72 (C): C 175.776 175.776 173.772 2.004 RESID 72 (C): CA 54.978 54.978 60.652 -5.674 RESID 72 (C): CB 40.923 40.923 26.690 14.233 RESID 72 (C): H 8.512 8.512 8.609 -0.097 RESID 73 (Q): N 125.642 125.642 124.532 1.110 RESID 73 (Q): HA 4.736 4.736 4.721 0.015 RESID 73 (Q): C 174.367 174.367 174.635 -0.268 RESID 73 (Q): CA 54.148 54.148 53.788 0.360 RESID 73 (Q): CB 33.236 33.236 33.200 0.036 RESID 73 (Q): H 9.228 9.228 8.152 1.076 RESID 74 (E): N 121.726 121.726 126.456 -4.730 RESID 74 (E): HA 4.293 4.293 4.272 0.021 RESID 74 (E): C 176.630 176.630 176.397 0.233 RESID 74 (E): CA 57.708 57.708 56.984 0.724 RESID 74 (E): CB 30.034 30.034 29.152 0.882 RESID 74 (E): H 8.949 8.949 8.699 0.250 RESID 75 (E): N 123.739 123.739 126.234 -2.495 RESID 75 (E): HA 4.261 4.261 4.191 0.070 RESID 75 (E): C 175.368 175.368 176.260 -0.892 RESID 75 (E): CA 56.714 56.714 56.952 -0.238 RESID 75 (E): CB 30.493 30.493 30.601 -0.108 RESID 75 (E): H 8.240 8.240 7.985 0.255 N HA C CA CB H RESID 3 (T): -1.880 -0.101 ----- -0.728 0.838 -0.252 RESID 4 (C): -1.838 0.295 0.231 -4.983 9.178 -0.165 RESID 5 (G): 6.596 ----- 0.621 1.717 ----- 0.651 RESID 6 (G): -0.065 ----- -0.983 0.074 ----- 0.123 RESID 7 (K): -2.320 0.046 -0.690 -1.110 0.507 -0.303 RESID 8 (Q): 1.922 -0.501 0.832 -0.314 -1.099 0.247 RESID 9 (C): 2.657 0.093 2.290 -5.465 5.565 0.191 RESID 10 (K): 0.390 0.084 ----- 0.100 -1.431 0.572 RESID 11 (P): ----- -0.089 -1.240 1.292 -0.256 ----- RESID 12 (N): 2.670 0.063 1.375 -0.395 -1.005 -0.080 RESID 13 (S): 2.512 0.243 -1.999 0.821 1.575 0.311 RESID 14 (C): 0.143 0.333 ----- -0.615 12.681 1.757 RESID 15 (C): -3.250 0.210 ----- ----- 12.018 0.036 RESID 16 (V): 2.794 -0.042 0.893 -1.101 0.557 0.097 RESID 17 (Q): -3.185 -0.449 0.136 1.694 0.017 -0.168 RESID 18 (N): -1.356 -0.129 0.940 0.548 -0.125 -0.100 RESID 19 (S): 2.593 -0.113 0.362 -0.304 0.173 0.599 RESID 20 (H): -4.862 0.030 -0.035 -0.142 -0.183 0.052 RESID 21 (G): 0.504 ----- -1.411 0.038 ----- 0.077 RESID 22 (K): 0.536 -0.101 -0.514 0.613 -0.488 0.067 RESID 23 (G): 2.424 ----- -0.571 0.271 ----- -0.140 RESID 24 (K): -1.538 -0.205 0.979 0.954 0.149 0.003 RESID 25 (D): -1.625 0.272 0.242 -0.510 1.752 -0.264 RESID 26 (S): -1.168 -0.115 ----- 2.249 -0.594 0.442 RESID 27 (P): ----- -0.083 -0.917 0.316 -0.006 ----- RESID 28 (R): 0.579 0.020 -0.087 -0.377 -0.972 0.161 RESID 29 (C): 1.531 -0.210 0.309 -1.660 14.660 -0.127 RESID 30 (H): 1.275 -0.030 ----- 0.098 2.815 1.061 RESID 31 (P): ----- 0.187 1.281 0.408 -0.516 ----- RESID 32 (L): -2.371 -0.049 0.112 -0.009 -0.696 -0.044 RESID 33 (G): -0.780 ----- 1.274 2.636 ----- 0.584 RESID 34 (K): 3.103 -0.781 0.229 -0.617 -0.159 0.234 RESID 35 (L): 0.544 -0.769 -0.616 2.453 -0.460 -0.019 RESID 36 (N): -1.349 -0.051 0.731 1.213 0.856 0.178 RESID 37 (N): 1.914 -0.304 ----- 0.611 -2.956 0.713 RESID 38 (P): ----- 0.458 -0.625 -0.293 0.567 ----- RESID 39 (C): -5.991 -0.025 -2.416 -2.325 17.634 -0.577 RESID 40 (E): -2.752 -0.202 -2.145 -0.237 2.208 -1.632 RESID 41 (V): -10.279 0.386 -0.082 -2.384 1.398 -0.184 RESID 42 (E): 4.220 0.297 ----- -0.442 -0.235 -0.294 RESID 43 (P): ----- 0.137 -0.447 -0.052 -1.048 ----- RESID 44 (N): -1.399 0.073 0.335 -0.595 -0.477 0.141 RESID 45 (E): -0.801 0.046 -0.291 0.083 -0.719 0.525 RESID 46 (N): 0.081 0.072 -0.116 -0.834 0.443 -0.182 RESID 47 (G): 0.797 ----- -0.032 0.937 ----- 0.348 RESID 48 (I): 1.461 -0.360 0.596 -0.043 -1.318 0.062 RESID 49 (Y): 6.629 -0.287 -1.260 1.605 -2.800 -0.279 RESID 50 (S): 5.065 -0.050 -0.126 1.920 -1.008 1.849 RESID 51 (Q): 0.676 -0.202 -2.140 0.567 3.197 2.350 RESID 52 (H): 1.283 0.005 -2.093 -2.623 3.193 0.723 RESID 53 (C): -6.820 -0.079 ----- -4.931 10.791 -1.195 RESID 54 (P): ----- 0.583 -1.723 1.226 -0.053 ----- RESID 55 (C): -1.977 -0.222 -1.013 -5.216 17.562 -0.189 RESID 56 (G): -4.663 ----- -2.128 -1.435 ----- 0.104 RESID 57 (E): -2.905 -0.529 1.023 2.335 0.331 0.150 RESID 58 (G): 3.159 ----- 0.640 0.120 ----- 0.626 RESID 59 (L): 1.141 0.333 -0.336 -0.061 1.708 -0.023 RESID 60 (S): -0.246 0.112 0.345 -0.682 0.263 0.880 RESID 61 (C): 0.980 0.218 -1.704 -3.916 11.736 -0.019 RESID 62 (T): 6.014 -0.198 -0.889 0.923 0.230 -0.388 RESID 63 (K): -2.747 0.333 0.027 -0.121 -0.735 -0.141 RESID 64 (V): -0.261 0.016 1.304 0.075 -0.123 0.047 RESID 65 (G): 0.614 ----- -0.739 -0.420 ----- 0.189 RESID 66 (E): 0.925 0.084 ----- -1.013 -0.258 0.238 RESID 67 (P): ----- 0.585 0.179 -1.588 1.192 ----- RESID 68 (N): 5.647 -0.339 -0.592 2.053 0.528 0.079 RESID 69 (K): -4.082 -0.037 -0.936 0.460 0.456 0.211 RESID 70 (L): 2.225 0.586 2.392 -1.113 -0.017 0.187 RESID 71 (R): -1.536 0.026 1.522 -0.915 1.014 0.475 RESID 72 (C): -3.397 0.441 2.004 -5.674 14.233 -0.097 RESID 73 (Q): 1.110 0.015 -0.268 0.360 0.036 1.076 RESID 74 (E): -4.730 0.021 0.233 0.724 0.882 0.250 RESID 75 (E): -2.495 0.070 -0.892 -0.238 -0.108 0.255 DATA CS_STAT_INFO N RMS: 3.140 ppm Count: 67 Average Difference: 0.138 +/- 3.160 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 83 Average Difference: -0.040 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 1.109 ppm Count: 64 Average Difference: 0.143 +/- 1.108 ppm DATA CS_STAT_INFO CA RMS: 1.810 ppm Count: 73 Average Difference: 0.332 +/- 1.792 ppm DATA CS_STAT_INFO CB RMS: 5.251 ppm Count: 65 Average Difference: -2.069 +/- 4.864 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 67 Average Difference: -0.177 +/- 0.585 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.677 121.677 123.502 -1.825 RESID 2 (V): HA 4.295 4.295 4.161 0.134 RESID 2 (V): C 174.704 174.704 174.956 -0.252 RESID 2 (V): CA 62.162 62.162 61.985 0.177 RESID 2 (V): CB 33.868 33.868 33.361 0.507 RESID 2 (V): H 8.624 8.624 8.136 0.488 RESID 3 (T): N 119.822 119.822 123.191 -3.369 RESID 3 (T): HA 4.795 4.795 5.089 -0.294 RESID 3 (T): CA 61.046 61.046 61.623 -0.577 RESID 3 (T): CB 70.494 70.494 69.931 0.563 RESID 3 (T): H 8.231 8.231 8.490 -0.259 RESID 4 (C): N 122.836 122.836 124.563 -1.727 RESID 4 (C): HA 4.966 4.966 4.652 0.314 RESID 4 (C): C 175.697 175.697 175.503 0.194 RESID 4 (C): CA 52.870 52.870 58.289 -5.419 RESID 4 (C): CB 38.872 38.872 29.240 9.632 RESID 4 (C): H 8.892 8.892 8.785 0.107 RESID 5 (G): N 118.846 118.846 112.255 6.591 RESID 5 (G): C 175.371 175.371 174.951 0.420 RESID 5 (G): CA 47.335 47.335 45.364 1.971 RESID 5 (G): H 9.717 9.717 8.921 0.796 RESID 6 (G): N 105.079 105.079 106.110 -1.031 RESID 6 (G): C 173.435 173.435 174.319 -0.884 RESID 6 (G): CA 44.893 44.893 44.727 0.166 RESID 6 (G): H 8.486 8.486 8.268 0.218 RESID 7 (K): N 119.945 119.945 122.503 -2.558 RESID 7 (K): HA 4.595 4.595 4.511 0.084 RESID 7 (K): C 174.892 174.892 175.348 -0.456 RESID 7 (K): CA 54.257 54.257 55.756 -1.499 RESID 7 (K): CB 34.235 34.235 33.850 0.385 RESID 7 (K): H 7.443 7.443 7.592 -0.149 RESID 8 (Q): N 122.168 122.168 121.549 0.619 RESID 8 (Q): HA 4.425 4.425 5.184 -0.759 RESID 8 (Q): C 176.520 176.520 175.422 1.098 RESID 8 (Q): CA 55.891 55.891 55.968 -0.077 RESID 8 (Q): CB 29.176 29.176 30.553 -1.377 RESID 8 (Q): H 8.640 8.640 8.436 0.204 RESID 9 (C): N 124.437 124.437 122.244 2.193 RESID 9 (C): HA 4.948 4.948 4.781 0.167 RESID 9 (C): C 176.331 176.331 174.036 2.295 RESID 9 (C): CA 52.336 52.336 57.864 -5.528 RESID 9 (C): CB 36.773 36.773 31.971 4.802 RESID 9 (C): H 8.758 8.758 9.149 -0.391 RESID 10 (K): N 122.375 122.375 122.557 -0.182 RESID 10 (K): HA 4.419 4.419 4.467 -0.048 RESID 10 (K): CA 55.861 55.861 56.023 -0.162 RESID 10 (K): CB 30.876 30.876 32.130 -1.254 RESID 10 (K): H 8.878 8.878 8.594 0.284 RESID 11 (P): HA 4.346 4.346 4.421 -0.075 RESID 11 (P): C 175.600 175.600 176.401 -0.801 RESID 11 (P): CA 64.060 64.060 62.925 1.135 RESID 11 (P): CB 32.059 32.059 32.321 -0.262 RESID 12 (N): N 116.452 116.452 114.039 2.413 RESID 12 (N): HA 4.375 4.375 4.312 0.063 RESID 12 (N): C 174.843 174.843 173.394 1.449 RESID 12 (N): CA 54.064 54.064 54.430 -0.366 RESID 12 (N): CB 36.825 36.825 37.839 -1.014 RESID 12 (N): H 8.740 8.740 8.752 -0.012 RESID 13 (S): N 114.112 114.112 111.507 2.605 RESID 13 (S): HA 5.534 5.534 5.239 0.295 RESID 13 (S): C 171.947 171.947 173.802 -1.855 RESID 13 (S): CA 58.262 58.262 57.277 0.985 RESID 13 (S): CB 67.397 67.397 66.106 1.291 RESID 13 (S): H 7.941 7.941 7.692 0.249 RESID 14 (C): N 120.894 120.894 120.834 0.060 RESID 14 (C): HA 5.126 5.126 4.776 0.350 RESID 14 (C): CA 56.032 56.032 56.724 -0.692 RESID 14 (C): CB 42.371 42.371 29.695 12.677 RESID 14 (C): H 9.868 9.868 8.217 1.651 RESID 15 (C): N 118.121 118.121 121.284 -3.163 RESID 15 (C): HA 5.528 5.528 5.273 0.255 RESID 15 (C): CB 38.295 38.295 26.068 12.227 RESID 15 (C): H 8.957 8.957 8.907 0.050 RESID 16 (V): N 120.961 120.961 117.620 3.341 RESID 16 (V): HA 4.854 4.854 4.994 -0.140 RESID 16 (V): C 175.555 175.555 174.723 0.832 RESID 16 (V): CA 58.847 58.847 59.298 -0.451 RESID 16 (V): CB 34.657 34.657 34.586 0.071 RESID 16 (V): H 8.926 8.926 9.317 -0.391 RESID 17 (Q): N 121.824 121.824 120.149 1.675 RESID 17 (Q): HA 4.150 4.150 4.598 -0.448 RESID 17 (Q): C 174.889 174.889 174.702 0.187 RESID 17 (Q): CA 56.677 56.677 54.847 1.830 RESID 17 (Q): CB 30.632 30.632 31.959 -1.327 RESID 17 (Q): H 8.310 8.310 8.308 0.002 RESID 18 (N): N 120.596 120.596 120.797 -0.201 RESID 18 (N): HA 4.677 4.677 4.752 -0.075 RESID 18 (N): C 175.315 175.315 174.369 0.946 RESID 18 (N): CA 53.349 53.349 52.834 0.515 RESID 18 (N): CB 39.089 39.089 39.717 -0.627 RESID 18 (N): H 8.668 8.668 8.700 -0.032 RESID 19 (S): N 116.881 116.881 115.747 1.134 RESID 19 (S): HA 4.374 4.374 4.392 -0.018 RESID 19 (S): C 174.661 174.661 174.113 0.548 RESID 19 (S): CA 58.809 58.809 59.061 -0.252 RESID 19 (S): CB 63.800 63.800 63.525 0.275 RESID 19 (S): H 8.444 8.444 7.787 0.657 RESID 20 (H): N 120.164 120.164 123.339 -3.175 RESID 20 (H): HA 4.688 4.688 4.694 -0.006 RESID 20 (H): C 175.089 175.089 175.146 -0.057 RESID 20 (H): CA 55.800 55.800 55.862 -0.062 RESID 20 (H): CB 29.470 29.470 29.966 -0.496 RESID 20 (H): H 8.506 8.506 8.409 0.097 RESID 21 (G): N 109.894 109.894 107.577 2.317 RESID 21 (G): C 174.060 174.060 174.936 -0.876 RESID 21 (G): CA 45.429 45.429 45.763 -0.334 RESID 21 (G): H 8.294 8.294 8.374 -0.080 RESID 22 (K): N 120.838 120.838 119.650 1.188 RESID 22 (K): HA 4.308 4.308 4.262 0.046 RESID 22 (K): C 177.137 177.137 177.430 -0.293 RESID 22 (K): CA 56.371 56.371 56.910 -0.539 RESID 22 (K): CB 32.558 32.558 32.712 -0.154 RESID 22 (K): H 8.325 8.325 8.218 0.107 RESID 23 (G): N 110.032 110.032 105.967 4.065 RESID 23 (G): C 173.966 173.966 174.165 -0.199 RESID 23 (G): CA 45.213 45.213 44.903 0.310 RESID 23 (G): H 8.400 8.400 8.451 -0.051 RESID 24 (K): N 120.590 120.590 121.475 -0.885 RESID 24 (K): HA 4.360 4.360 4.454 -0.094 RESID 24 (K): C 176.125 176.125 175.168 0.957 RESID 24 (K): CA 56.047 56.047 55.080 0.967 RESID 24 (K): CB 32.997 32.997 33.118 -0.121 RESID 24 (K): H 8.150 8.150 7.953 0.197 RESID 25 (D): N 121.857 121.857 123.915 -2.058 RESID 25 (D): HA 4.689 4.689 4.513 0.176 RESID 25 (D): C 175.782 175.782 175.504 0.278 RESID 25 (D): CA 54.024 54.024 55.161 -1.137 RESID 25 (D): CB 41.872 41.872 41.468 0.404 RESID 25 (D): H 8.348 8.348 8.523 -0.175 RESID 26 (S): N 116.768 116.768 121.353 -4.585 RESID 26 (S): HA 4.754 4.754 4.834 -0.080 RESID 26 (S): CA 56.681 56.681 55.400 1.281 RESID 26 (S): CB 63.435 63.435 64.547 -1.112 RESID 26 (S): H 8.332 8.332 8.066 0.266 RESID 27 (P): HA 4.758 4.758 4.449 0.309 RESID 27 (P): C 175.545 175.545 176.302 -0.757 RESID 27 (P): CA 63.071 63.071 62.872 0.199 RESID 27 (P): CB 32.542 32.542 32.471 0.070 RESID 28 (R): N 119.387 119.387 117.194 2.193 RESID 28 (R): HA 4.750 4.750 4.761 -0.011 RESID 28 (R): C 175.084 175.084 175.048 0.036 RESID 28 (R): CA 54.233 54.233 54.225 0.008 RESID 28 (R): CB 34.066 34.066 35.416 -1.350 RESID 28 (R): H 8.981 8.981 8.421 0.560 RESID 29 (C): N 121.336 121.336 118.110 3.226 RESID 29 (C): HA 5.105 5.105 5.535 -0.430 RESID 29 (C): C 175.530 175.530 175.040 0.490 RESID 29 (C): CA 56.220 56.220 55.803 0.417 RESID 29 (C): CB 41.115 41.115 27.722 13.393 RESID 29 (C): H 8.552 8.552 8.817 -0.265 RESID 30 (H): N 126.593 126.593 124.712 1.881 RESID 30 (H): HA 5.024 5.024 5.028 -0.004 RESID 30 (H): CA 54.056 54.056 53.969 0.087 RESID 30 (H): CB 34.719 34.719 33.413 1.306 RESID 30 (H): H 9.596 9.596 8.882 0.714 RESID 31 (P): HA 4.761 4.761 4.517 0.244 RESID 31 (P): C 177.727 177.727 176.555 1.172 RESID 31 (P): CA 63.070 63.070 62.622 0.448 RESID 31 (P): CB 32.474 32.474 32.838 -0.364 RESID 32 (L): N 119.176 119.176 122.166 -2.990 RESID 32 (L): HA 3.997 3.997 3.999 -0.002 RESID 32 (L): C 178.347 178.347 178.218 0.129 RESID 32 (L): CA 55.241 55.241 55.499 -0.258 RESID 32 (L): CB 41.350 41.350 42.014 -0.664 RESID 32 (L): H 7.784 7.784 8.059 -0.275 RESID 33 (G): N 108.803 108.803 109.307 -0.504 RESID 33 (G): C 174.236 174.236 172.927 1.309 RESID 33 (G): CA 47.661 47.661 44.881 2.780 RESID 33 (G): H 8.650 8.650 8.121 0.529 RESID 34 (K): N 122.519 122.519 119.523 2.996 RESID 34 (K): HA 4.321 4.321 5.121 -0.800 RESID 34 (K): C 175.600 175.600 175.466 0.134 RESID 34 (K): CA 54.155 54.155 54.891 -0.736 RESID 34 (K): CB 34.504 34.504 34.553 -0.049 RESID 34 (K): H 8.181 8.181 7.961 0.220 RESID 35 (L): N 120.853 120.853 120.672 0.181 RESID 35 (L): HA 3.413 3.413 4.261 -0.848 RESID 35 (L): C 176.480 176.480 176.849 -0.369 RESID 35 (L): CA 57.784 57.784 55.277 2.507 RESID 35 (L): CB 42.114 42.114 42.669 -0.555 RESID 35 (L): H 8.257 8.257 8.288 -0.031 RESID 36 (N): N 117.105 117.105 118.216 -1.111 RESID 36 (N): HA 4.224 4.224 4.255 -0.031 RESID 36 (N): C 174.567 174.567 173.847 0.720 RESID 36 (N): CA 55.874 55.874 54.695 1.179 RESID 36 (N): CB 37.437 37.437 36.473 0.964 RESID 36 (N): H 8.985 8.985 8.660 0.325 RESID 37 (N): N 118.952 118.952 116.970 1.982 RESID 37 (N): HA 4.906 4.906 5.199 -0.293 RESID 37 (N): CA 51.807 51.807 51.147 0.660 RESID 37 (N): CB 38.386 38.386 41.308 -2.922 RESID 37 (N): H 8.324 8.324 7.609 0.715 RESID 38 (P): HA 4.896 4.896 4.433 0.463 RESID 38 (P): C 174.716 174.716 175.354 -0.638 RESID 38 (P): CA 62.411 62.411 62.726 -0.315 RESID 38 (P): CB 31.320 31.320 30.701 0.619 RESID 39 (C): N 114.232 114.232 120.208 -5.976 RESID 39 (C): HA 4.964 4.964 4.997 -0.033 RESID 39 (C): C 170.806 170.806 173.242 -2.436 RESID 39 (C): CA 53.759 53.759 55.843 -2.084 RESID 39 (C): CB 48.207 48.207 30.713 17.494 RESID 39 (C): H 7.165 7.165 7.707 -0.542 RESID 40 (E): N 117.461 117.461 120.884 -3.423 RESID 40 (E): HA 4.491 4.491 4.680 -0.189 RESID 40 (E): C 174.666 174.666 176.358 -1.692 RESID 40 (E): CA 54.967 54.967 54.839 0.128 RESID 40 (E): CB 34.744 34.744 32.570 2.174 RESID 40 (E): H 6.769 6.769 8.407 -1.638 RESID 41 (V): N 114.051 114.051 124.538 -10.487 RESID 41 (V): HA 4.286 4.286 3.901 0.385 RESID 41 (V): C 176.533 176.533 176.322 0.211 RESID 41 (V): CA 63.021 63.021 65.395 -2.374 RESID 41 (V): CB 33.696 33.696 32.071 1.625 RESID 41 (V): H 8.412 8.412 8.655 -0.243 RESID 42 (E): N 119.921 119.921 117.641 2.280 RESID 42 (E): HA 5.101 5.101 4.749 0.352 RESID 42 (E): CA 53.084 53.084 53.629 -0.545 RESID 42 (E): CB 31.691 31.691 31.330 0.361 RESID 42 (E): H 7.953 7.953 7.990 -0.037 RESID 43 (P): HA 3.886 3.886 3.717 0.169 RESID 43 (P): C 175.662 175.662 176.375 -0.713 RESID 43 (P): CA 62.259 62.259 62.157 0.102 RESID 43 (P): CB 31.149 31.149 32.149 -1.000 RESID 44 (N): N 115.849 115.849 117.006 -1.157 RESID 44 (N): HA 4.619 4.619 4.504 0.115 RESID 44 (N): C 176.956 176.956 176.500 0.456 RESID 44 (N): CA 51.751 51.751 52.551 -0.800 RESID 44 (N): CB 37.966 37.966 38.443 -0.477 RESID 44 (N): H 8.075 8.075 7.833 0.242 RESID 45 (E): N 117.926 117.926 117.526 0.400 RESID 45 (E): HA 4.102 4.102 4.066 0.036 RESID 45 (E): C 176.477 176.477 176.377 0.100 RESID 45 (E): CA 58.802 58.802 58.806 -0.004 RESID 45 (E): CB 28.686 28.686 29.395 -0.709 RESID 45 (E): H 9.216 9.216 8.717 0.499 RESID 46 (N): N 116.435 116.435 117.588 -1.153 RESID 46 (N): HA 4.880 4.880 4.769 0.111 RESID 46 (N): C 175.308 175.308 175.310 -0.002 RESID 46 (N): CA 52.852 52.852 53.477 -0.625 RESID 46 (N): CB 39.520 39.520 38.644 0.876 RESID 46 (N): H 7.894 7.894 8.065 -0.171 RESID 47 (G): N 107.490 107.490 106.784 0.706 RESID 47 (G): C 172.910 172.910 172.939 -0.029 RESID 47 (G): CA 45.912 45.912 44.960 0.952 RESID 47 (G): H 8.197 8.197 7.836 0.361 RESID 48 (I): N 120.052 120.052 118.983 1.069 RESID 48 (I): HA 4.077 4.077 4.527 -0.450 RESID 48 (I): C 175.172 175.172 174.699 0.473 RESID 48 (I): CA 59.968 59.968 60.064 -0.096 RESID 48 (I): CB 38.918 38.918 40.250 -1.332 RESID 48 (I): H 7.396 7.396 7.357 0.039 RESID 49 (Y): N 129.078 129.078 123.419 5.659 RESID 49 (Y): HA 4.407 4.407 4.658 -0.251 RESID 49 (Y): C 174.986 174.986 176.113 -1.127 RESID 49 (Y): CA 59.733 59.733 58.469 1.264 RESID 49 (Y): CB 38.061 38.061 40.615 -2.554 RESID 49 (Y): H 8.852 8.852 9.078 -0.226 RESID 50 (S): N 119.729 119.729 113.804 5.925 RESID 50 (S): HA 4.516 4.516 4.476 0.040 RESID 50 (S): C 174.953 174.953 175.829 -0.876 RESID 50 (S): CA 61.735 61.735 60.146 1.589 RESID 50 (S): CB 63.133 63.133 64.033 -0.900 RESID 50 (S): H 10.671 10.671 8.780 1.891 RESID 51 (Q): N 118.471 118.471 116.787 1.684 RESID 51 (Q): HA 4.010 4.010 4.242 -0.232 RESID 51 (Q): C 173.612 173.612 175.772 -2.160 RESID 51 (Q): CA 56.839 56.839 56.292 0.547 RESID 51 (Q): CB 32.892 32.892 29.358 3.534 RESID 51 (Q): H 10.268 10.268 7.995 2.273 RESID 52 (H): N 117.131 117.131 117.003 0.128 RESID 52 (H): HA 4.616 4.616 4.597 0.019 RESID 52 (H): C 172.078 172.078 174.244 -2.166 RESID 52 (H): CA 53.582 53.582 56.119 -2.537 RESID 52 (H): CB 34.138 34.138 30.754 3.384 RESID 52 (H): H 8.370 8.370 7.711 0.659 RESID 53 (C): N 112.231 112.231 118.954 -6.723 RESID 53 (C): HA 4.416 4.416 4.489 -0.073 RESID 53 (C): CA 51.710 51.710 56.632 -4.922 RESID 53 (C): CB 39.673 39.673 28.973 10.700 RESID 53 (C): H 7.636 7.636 8.842 -1.206 RESID 54 (P): HA 5.002 5.002 4.399 0.603 RESID 54 (P): C 174.863 174.863 176.636 -1.773 RESID 54 (P): CA 63.476 63.476 62.246 1.230 RESID 54 (P): CB 32.414 32.414 32.423 -0.009 RESID 55 (C): N 116.464 116.464 118.832 -2.368 RESID 55 (C): HA 4.154 4.154 4.385 -0.231 RESID 55 (C): C 175.032 175.032 176.148 -1.116 RESID 55 (C): CA 56.052 56.052 60.825 -4.773 RESID 55 (C): CB 43.487 43.487 26.119 17.368 RESID 55 (C): H 8.571 8.571 8.813 -0.242 RESID 56 (G): N 107.523 107.523 112.940 -5.417 RESID 56 (G): C 171.606 171.606 173.731 -2.125 RESID 56 (G): CA 44.069 44.069 45.273 -1.204 RESID 56 (G): H 8.812 8.812 8.509 0.303 RESID 57 (E): N 116.413 116.413 119.339 -2.926 RESID 57 (E): HA 3.978 3.978 4.528 -0.550 RESID 57 (E): C 177.505 177.505 176.520 0.985 RESID 57 (E): CA 57.907 57.907 55.520 2.387 RESID 57 (E): CB 29.787 29.787 29.448 0.339 RESID 57 (E): H 8.151 8.151 7.992 0.159 RESID 58 (G): N 111.817 111.817 108.488 3.329 RESID 58 (G): C 173.733 173.733 173.158 0.575 RESID 58 (G): CA 45.303 45.303 45.212 0.092 RESID 58 (G): H 8.888 8.888 8.288 0.600 RESID 59 (L): N 119.973 119.973 118.922 1.051 RESID 59 (L): HA 4.964 4.964 4.598 0.365 RESID 59 (L): C 175.593 175.593 175.929 -0.336 RESID 59 (L): CA 53.205 53.205 53.133 0.072 RESID 59 (L): CB 45.805 45.805 44.113 1.692 RESID 59 (L): H 7.649 7.649 7.662 -0.013 RESID 60 (S): N 114.284 114.284 114.163 0.121 RESID 60 (S): HA 4.684 4.684 4.540 0.144 RESID 60 (S): C 174.283 174.283 173.847 0.436 RESID 60 (S): CA 56.657 56.657 57.251 -0.594 RESID 60 (S): CB 65.563 65.563 65.308 0.255 RESID 60 (S): H 9.224 9.224 8.229 0.995 RESID 61 (C): N 128.535 128.535 127.033 1.502 RESID 61 (C): HA 4.667 4.667 4.408 0.259 RESID 61 (C): C 173.159 173.159 175.123 -1.964 RESID 61 (C): CA 56.023 56.023 60.147 -4.124 RESID 61 (C): CB 36.957 36.957 25.299 11.659 RESID 61 (C): H 8.974 8.974 8.911 0.063 RESID 62 (T): N 127.057 127.057 120.789 6.268 RESID 62 (T): HA 4.398 4.398 4.595 -0.197 RESID 62 (T): C 172.225 172.225 172.603 -0.378 RESID 62 (T): CA 61.913 61.913 60.804 1.109 RESID 62 (T): CB 71.935 71.935 71.913 0.022 RESID 62 (T): H 8.511 8.511 8.783 -0.272 RESID 63 (K): N 126.629 126.629 129.274 -2.645 RESID 63 (K): HA 4.653 4.653 4.128 0.525 RESID 63 (K): C 176.687 176.687 176.248 0.439 RESID 63 (K): CA 57.197 57.197 57.645 -0.448 RESID 63 (K): CB 31.865 31.865 32.408 -0.543 RESID 63 (K): H 8.703 8.703 8.819 -0.116 RESID 64 (V): N 121.648 121.648 122.801 -1.153 RESID 64 (V): HA 4.553 4.553 4.503 0.050 RESID 64 (V): C 175.765 175.765 175.763 0.002 RESID 64 (V): CA 60.679 60.679 61.246 -0.567 RESID 64 (V): CB 32.739 32.739 33.331 -0.592 RESID 64 (V): H 8.970 8.970 8.538 0.432 RESID 65 (G): N 109.277 109.277 109.145 0.132 RESID 65 (G): C 171.482 171.482 172.135 -0.653 RESID 65 (G): CA 44.999 44.999 44.620 0.379 RESID 65 (G): H 7.676 7.676 7.513 0.163 RESID 66 (E): N 118.752 118.752 117.481 1.271 RESID 66 (E): HA 4.871 4.871 4.790 0.081 RESID 66 (E): CA 53.395 53.395 53.266 0.129 RESID 66 (E): CB 30.503 30.503 30.590 -0.087 RESID 66 (E): H 8.567 8.567 8.258 0.309 RESID 67 (P): HA 4.981 4.981 4.377 0.604 RESID 67 (P): C 176.621 176.621 177.028 -0.407 RESID 67 (P): CA 62.823 62.823 64.916 -2.093 RESID 67 (P): CB 33.399 33.399 32.213 1.186 RESID 68 (N): N 121.782 121.782 116.140 5.642 RESID 68 (N): HA 4.463 4.463 4.793 -0.330 RESID 68 (N): C 173.209 173.209 173.880 -0.671 RESID 68 (N): CA 54.001 54.001 52.467 1.534 RESID 68 (N): CB 38.618 38.618 38.454 0.164 RESID 68 (N): H 8.463 8.463 8.272 0.191 RESID 69 (K): N 120.130 120.130 122.926 -2.796 RESID 69 (K): HA 4.258 4.258 4.210 0.048 RESID 69 (K): C 174.142 174.142 174.808 -0.666 RESID 69 (K): CA 56.249 56.249 56.489 -0.240 RESID 69 (K): CB 32.283 32.283 31.276 1.008 RESID 69 (K): H 7.919 7.919 7.811 0.108 RESID 70 (L): N 128.061 128.061 125.281 2.780 RESID 70 (L): HA 5.061 5.061 4.467 0.594 RESID 70 (L): C 178.321 178.321 176.326 1.995 RESID 70 (L): CA 53.932 53.932 55.263 -1.331 RESID 70 (L): CB 43.034 43.034 42.753 0.281 RESID 70 (L): H 8.124 8.124 8.207 -0.083 RESID 71 (R): N 122.594 122.594 122.824 -0.230 RESID 71 (R): HA 5.014 5.014 5.062 -0.048 RESID 71 (R): C 176.757 176.757 175.332 1.425 RESID 71 (R): CA 53.604 53.604 54.196 -0.592 RESID 71 (R): CB 35.827 35.827 34.419 1.407 RESID 71 (R): H 9.143 9.143 8.993 0.150 RESID 72 (C): N 119.113 119.113 123.472 -4.359 RESID 72 (C): HA 5.013 5.013 4.590 0.423 RESID 72 (C): C 175.776 175.776 173.903 1.873 RESID 72 (C): CA 54.978 54.978 60.644 -5.666 RESID 72 (C): CB 40.923 40.923 26.977 13.946 RESID 72 (C): H 8.512 8.512 8.524 -0.012 RESID 73 (Q): N 125.642 125.642 123.277 2.365 RESID 73 (Q): HA 4.736 4.736 4.636 0.100 RESID 73 (Q): C 174.367 174.367 174.569 -0.202 RESID 73 (Q): CA 54.148 54.148 54.428 -0.280 RESID 73 (Q): CB 33.236 33.236 32.952 0.284 RESID 73 (Q): H 9.228 9.228 8.209 1.019 RESID 74 (E): N 121.726 121.726 127.218 -5.492 RESID 74 (E): HA 4.293 4.293 4.262 0.031 RESID 74 (E): C 176.630 176.630 176.356 0.274 RESID 74 (E): CA 57.708 57.708 57.632 0.076 RESID 74 (E): CB 30.034 30.034 29.534 0.500 RESID 74 (E): H 8.949 8.949 8.678 0.271 RESID 75 (E): N 123.739 123.739 126.491 -2.752 RESID 75 (E): HA 4.261 4.261 4.215 0.046 RESID 75 (E): C 175.368 175.368 176.376 -1.008 RESID 75 (E): CA 56.714 56.714 56.384 0.330 RESID 75 (E): CB 30.493 30.493 30.550 -0.057 RESID 75 (E): H 8.240 8.240 8.046 0.194 N HA C CA CB H RESID 3 (T): -3.369 -0.294 ----- -0.577 0.563 -0.259 RESID 4 (C): -1.727 0.314 0.194 -5.419 9.632 0.107 RESID 5 (G): 6.591 ----- 0.420 1.971 ----- 0.796 RESID 6 (G): -1.031 ----- -0.884 0.166 ----- 0.218 RESID 7 (K): -2.558 0.084 -0.456 -1.499 0.385 -0.149 RESID 8 (Q): 0.619 -0.759 1.098 -0.077 -1.377 0.204 RESID 9 (C): 2.193 0.167 2.295 -5.528 4.802 -0.391 RESID 10 (K): -0.182 -0.048 ----- -0.162 -1.254 0.284 RESID 11 (P): ----- -0.075 -0.801 1.135 -0.262 ----- RESID 12 (N): 2.413 0.063 1.449 -0.366 -1.014 -0.012 RESID 13 (S): 2.605 0.295 -1.855 0.985 1.291 0.249 RESID 14 (C): 0.060 0.350 ----- -0.692 12.677 1.651 RESID 15 (C): -3.163 0.255 ----- ----- 12.227 0.050 RESID 16 (V): 3.341 -0.140 0.832 -0.451 0.071 -0.391 RESID 17 (Q): 1.675 -0.448 0.187 1.830 -1.327 0.002 RESID 18 (N): -0.201 -0.075 0.946 0.515 -0.627 -0.032 RESID 19 (S): 1.134 -0.018 0.548 -0.252 0.275 0.657 RESID 20 (H): -3.175 -0.006 -0.057 -0.062 -0.496 0.097 RESID 21 (G): 2.317 ----- -0.876 -0.334 ----- -0.080 RESID 22 (K): 1.188 0.046 -0.293 -0.539 -0.154 0.107 RESID 23 (G): 4.065 ----- -0.199 0.310 ----- -0.051 RESID 24 (K): -0.885 -0.094 0.957 0.967 -0.121 0.197 RESID 25 (D): -2.058 0.176 0.278 -1.137 0.404 -0.175 RESID 26 (S): -4.585 -0.080 ----- 1.281 -1.112 0.266 RESID 27 (P): ----- 0.309 -0.757 0.199 0.070 ----- RESID 28 (R): 2.193 -0.011 0.036 0.008 -1.350 0.560 RESID 29 (C): 3.226 -0.430 0.490 0.417 13.393 -0.265 RESID 30 (H): 1.881 -0.004 ----- 0.087 1.306 0.714 RESID 31 (P): ----- 0.244 1.172 0.448 -0.364 ----- RESID 32 (L): -2.990 -0.002 0.129 -0.258 -0.664 -0.275 RESID 33 (G): -0.504 ----- 1.309 2.780 ----- 0.529 RESID 34 (K): 2.996 -0.800 0.134 -0.736 -0.049 0.220 RESID 35 (L): 0.181 -0.848 -0.369 2.507 -0.555 -0.031 RESID 36 (N): -1.111 -0.031 0.720 1.179 0.964 0.325 RESID 37 (N): 1.982 -0.293 ----- 0.660 -2.922 0.715 RESID 38 (P): ----- 0.463 -0.638 -0.315 0.619 ----- RESID 39 (C): -5.976 -0.033 -2.436 -2.084 17.494 -0.542 RESID 40 (E): -3.423 -0.189 -1.692 0.128 2.174 -1.638 RESID 41 (V): -10.487 0.385 0.211 -2.374 1.625 -0.243 RESID 42 (E): 2.280 0.352 ----- -0.545 0.361 -0.037 RESID 43 (P): ----- 0.169 -0.713 0.102 -1.000 ----- RESID 44 (N): -1.157 0.115 0.456 -0.800 -0.477 0.242 RESID 45 (E): 0.400 0.036 0.100 -0.004 -0.709 0.499 RESID 46 (N): -1.153 0.111 -0.002 -0.625 0.876 -0.171 RESID 47 (G): 0.706 ----- -0.029 0.952 ----- 0.361 RESID 48 (I): 1.069 -0.450 0.473 -0.096 -1.332 0.039 RESID 49 (Y): 5.659 -0.251 -1.127 1.264 -2.554 -0.226 RESID 50 (S): 5.925 0.040 -0.876 1.589 -0.900 1.891 RESID 51 (Q): 1.684 -0.232 -2.160 0.547 3.534 2.273 RESID 52 (H): 0.128 0.019 -2.166 -2.537 3.384 0.659 RESID 53 (C): -6.723 -0.073 ----- -4.922 10.700 -1.206 RESID 54 (P): ----- 0.603 -1.773 1.230 -0.009 ----- RESID 55 (C): -2.368 -0.231 -1.116 -4.773 17.368 -0.242 RESID 56 (G): -5.417 ----- -2.125 -1.204 ----- 0.303 RESID 57 (E): -2.926 -0.550 0.985 2.387 0.339 0.159 RESID 58 (G): 3.329 ----- 0.575 0.092 ----- 0.600 RESID 59 (L): 1.051 0.365 -0.336 0.072 1.692 -0.013 RESID 60 (S): 0.121 0.144 0.436 -0.594 0.255 0.995 RESID 61 (C): 1.502 0.259 -1.964 -4.124 11.659 0.063 RESID 62 (T): 6.268 -0.197 -0.378 1.109 0.022 -0.272 RESID 63 (K): -2.645 0.525 0.439 -0.448 -0.543 -0.116 RESID 64 (V): -1.153 0.050 0.002 -0.567 -0.592 0.432 RESID 65 (G): 0.132 ----- -0.653 0.379 ----- 0.163 RESID 66 (E): 1.271 0.081 ----- 0.129 -0.087 0.309 RESID 67 (P): ----- 0.604 -0.407 -2.093 1.186 ----- RESID 68 (N): 5.642 -0.330 -0.671 1.534 0.164 0.191 RESID 69 (K): -2.796 0.048 -0.666 -0.240 1.008 0.108 RESID 70 (L): 2.780 0.594 1.995 -1.331 0.281 -0.083 RESID 71 (R): -0.230 -0.048 1.425 -0.592 1.407 0.150 RESID 72 (C): -4.359 0.423 1.873 -5.666 13.946 -0.012 RESID 73 (Q): 2.365 0.100 -0.202 -0.280 0.284 1.019 RESID 74 (E): -5.492 0.031 0.274 0.076 0.500 0.271 RESID 75 (E): -2.752 0.046 -1.008 0.330 -0.057 0.194 DATA CS_STAT_INFO N RMS: 3.261 ppm Count: 67 Average Difference: 0.081 +/- 3.285 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 83 Average Difference: -0.046 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 1.051 ppm Count: 64 Average Difference: 0.117 +/- 1.053 ppm DATA CS_STAT_INFO CA RMS: 1.790 ppm Count: 73 Average Difference: 0.339 +/- 1.769 ppm DATA CS_STAT_INFO CB RMS: 5.166 ppm Count: 65 Average Difference: -1.962 +/- 4.816 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 67 Average Difference: -0.186 +/- 0.574 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.677 121.677 123.516 -1.839 RESID 2 (V): HA 4.295 4.295 4.127 0.168 RESID 2 (V): C 174.704 174.704 174.996 -0.292 RESID 2 (V): CA 62.162 62.162 63.458 -1.296 RESID 2 (V): CB 33.868 33.868 32.425 1.443 RESID 2 (V): H 8.624 8.624 8.869 -0.245 RESID 3 (T): N 119.822 119.822 121.810 -1.988 RESID 3 (T): HA 4.795 4.795 4.936 -0.141 RESID 3 (T): CA 61.046 61.046 61.766 -0.720 RESID 3 (T): CB 70.494 70.494 70.172 0.322 RESID 3 (T): H 8.231 8.231 8.145 0.086 RESID 4 (C): N 122.836 122.836 124.996 -2.160 RESID 4 (C): HA 4.966 4.966 4.892 0.074 RESID 4 (C): C 175.697 175.697 175.178 0.519 RESID 4 (C): CA 52.870 52.870 58.604 -5.734 RESID 4 (C): CB 38.872 38.872 30.998 7.874 RESID 4 (C): H 8.892 8.892 8.859 0.033 RESID 5 (G): N 118.846 118.846 109.405 9.441 RESID 5 (G): C 175.371 175.371 174.840 0.531 RESID 5 (G): CA 47.335 47.335 46.215 1.120 RESID 5 (G): H 9.717 9.717 8.907 0.810 RESID 6 (G): N 105.079 105.079 105.889 -0.810 RESID 6 (G): C 173.435 173.435 174.498 -1.063 RESID 6 (G): CA 44.893 44.893 44.833 0.060 RESID 6 (G): H 8.486 8.486 8.435 0.051 RESID 7 (K): N 119.945 119.945 119.864 0.081 RESID 7 (K): HA 4.595 4.595 4.668 -0.073 RESID 7 (K): C 174.892 174.892 174.531 0.361 RESID 7 (K): CA 54.257 54.257 54.245 0.012 RESID 7 (K): CB 34.235 34.235 34.595 -0.360 RESID 7 (K): H 7.443 7.443 7.777 -0.334 RESID 8 (Q): N 122.168 122.168 119.936 2.232 RESID 8 (Q): HA 4.425 4.425 4.690 -0.265 RESID 8 (Q): C 176.520 176.520 175.538 0.982 RESID 8 (Q): CA 55.891 55.891 56.057 -0.166 RESID 8 (Q): CB 29.176 29.176 30.622 -1.446 RESID 8 (Q): H 8.640 8.640 8.443 0.197 RESID 9 (C): N 124.437 124.437 120.799 3.638 RESID 9 (C): HA 4.948 4.948 4.873 0.075 RESID 9 (C): C 176.331 176.331 173.709 2.622 RESID 9 (C): CA 52.336 52.336 57.924 -5.588 RESID 9 (C): CB 36.773 36.773 31.084 5.689 RESID 9 (C): H 8.758 8.758 8.870 -0.112 RESID 10 (K): N 122.375 122.375 121.000 1.375 RESID 10 (K): HA 4.419 4.419 4.602 -0.183 RESID 10 (K): CA 55.861 55.861 54.827 1.034 RESID 10 (K): CB 30.876 30.876 32.546 -1.670 RESID 10 (K): H 8.878 8.878 8.369 0.509 RESID 11 (P): HA 4.346 4.346 4.447 -0.101 RESID 11 (P): C 175.600 175.600 176.311 -0.711 RESID 11 (P): CA 64.060 64.060 63.283 0.777 RESID 11 (P): CB 32.059 32.059 32.211 -0.152 RESID 12 (N): N 116.452 116.452 113.262 3.190 RESID 12 (N): HA 4.375 4.375 4.398 -0.023 RESID 12 (N): C 174.843 174.843 173.574 1.269 RESID 12 (N): CA 54.064 54.064 54.534 -0.470 RESID 12 (N): CB 36.825 36.825 37.397 -0.572 RESID 12 (N): H 8.740 8.740 8.685 0.055 RESID 13 (S): N 114.112 114.112 111.209 2.903 RESID 13 (S): HA 5.534 5.534 5.253 0.281 RESID 13 (S): C 171.947 171.947 174.397 -2.450 RESID 13 (S): CA 58.262 58.262 56.830 1.432 RESID 13 (S): CB 67.397 67.397 65.482 1.915 RESID 13 (S): H 7.941 7.941 7.637 0.304 RESID 14 (C): N 120.894 120.894 120.434 0.460 RESID 14 (C): HA 5.126 5.126 4.839 0.287 RESID 14 (C): CA 56.032 56.032 57.043 -1.011 RESID 14 (C): CB 42.371 42.371 30.074 12.297 RESID 14 (C): H 9.868 9.868 8.041 1.827 RESID 15 (C): N 118.121 118.121 121.638 -3.517 RESID 15 (C): HA 5.528 5.528 5.327 0.201 RESID 15 (C): CB 38.295 38.295 26.130 12.165 RESID 15 (C): H 8.957 8.957 8.980 -0.023 RESID 16 (V): N 120.961 120.961 119.388 1.573 RESID 16 (V): HA 4.854 4.854 4.879 -0.025 RESID 16 (V): C 175.555 175.555 174.791 0.764 RESID 16 (V): CA 58.847 58.847 59.093 -0.246 RESID 16 (V): CB 34.657 34.657 34.249 0.408 RESID 16 (V): H 8.926 8.926 9.215 -0.289 RESID 17 (Q): N 121.824 121.824 121.915 -0.091 RESID 17 (Q): HA 4.150 4.150 4.728 -0.578 RESID 17 (Q): C 174.889 174.889 174.239 0.650 RESID 17 (Q): CA 56.677 56.677 54.544 2.133 RESID 17 (Q): CB 30.632 30.632 31.449 -0.817 RESID 17 (Q): H 8.310 8.310 8.724 -0.414 RESID 18 (N): N 120.596 120.596 120.837 -0.241 RESID 18 (N): HA 4.677 4.677 4.907 -0.230 RESID 18 (N): C 175.315 175.315 173.951 1.364 RESID 18 (N): CA 53.349 53.349 53.385 -0.036 RESID 18 (N): CB 39.089 39.089 39.067 0.022 RESID 18 (N): H 8.668 8.668 8.646 0.022 RESID 19 (S): N 116.881 116.881 115.997 0.884 RESID 19 (S): HA 4.374 4.374 4.677 -0.303 RESID 19 (S): C 174.661 174.661 174.234 0.427 RESID 19 (S): CA 58.809 58.809 57.546 1.263 RESID 19 (S): CB 63.800 63.800 65.151 -1.351 RESID 19 (S): H 8.444 8.444 7.836 0.608 RESID 20 (H): N 120.164 120.164 122.097 -1.933 RESID 20 (H): HA 4.688 4.688 4.672 0.016 RESID 20 (H): C 175.089 175.089 175.556 -0.467 RESID 20 (H): CA 55.800 55.800 55.608 0.191 RESID 20 (H): CB 29.470 29.470 29.905 -0.435 RESID 20 (H): H 8.506 8.506 8.573 -0.067 RESID 21 (G): N 109.894 109.894 108.404 1.490 RESID 21 (G): C 174.060 174.060 175.157 -1.097 RESID 21 (G): CA 45.429 45.429 45.773 -0.344 RESID 21 (G): H 8.294 8.294 8.379 -0.085 RESID 22 (K): N 120.838 120.838 120.247 0.591 RESID 22 (K): HA 4.308 4.308 4.266 0.042 RESID 22 (K): C 177.137 177.137 178.006 -0.869 RESID 22 (K): CA 56.371 56.371 56.264 0.107 RESID 22 (K): CB 32.558 32.558 32.702 -0.144 RESID 22 (K): H 8.325 8.325 8.199 0.126 RESID 23 (G): N 110.032 110.032 107.844 2.188 RESID 23 (G): C 173.966 173.966 174.044 -0.078 RESID 23 (G): CA 45.213 45.213 44.909 0.304 RESID 23 (G): H 8.400 8.400 7.970 0.430 RESID 24 (K): N 120.590 120.590 122.115 -1.525 RESID 24 (K): HA 4.360 4.360 4.547 -0.187 RESID 24 (K): C 176.125 176.125 175.163 0.962 RESID 24 (K): CA 56.047 56.047 55.271 0.776 RESID 24 (K): CB 32.997 32.997 32.967 0.030 RESID 24 (K): H 8.150 8.150 7.976 0.174 RESID 25 (D): N 121.857 121.857 123.526 -1.669 RESID 25 (D): HA 4.689 4.689 4.396 0.293 RESID 25 (D): C 175.782 175.782 175.864 -0.082 RESID 25 (D): CA 54.024 54.024 54.785 -0.761 RESID 25 (D): CB 41.872 41.872 40.777 1.095 RESID 25 (D): H 8.348 8.348 8.585 -0.237 RESID 26 (S): N 116.768 116.768 118.717 -1.949 RESID 26 (S): HA 4.754 4.754 4.802 -0.048 RESID 26 (S): CA 56.681 56.681 55.897 0.784 RESID 26 (S): CB 63.435 63.435 64.827 -1.392 RESID 26 (S): H 8.332 8.332 8.172 0.160 RESID 27 (P): HA 4.758 4.758 4.714 0.044 RESID 27 (P): C 175.545 175.545 176.029 -0.484 RESID 27 (P): CA 63.071 63.071 62.716 0.355 RESID 27 (P): CB 32.542 32.542 32.556 -0.014 RESID 28 (R): N 119.387 119.387 119.068 0.319 RESID 28 (R): HA 4.750 4.750 4.695 0.055 RESID 28 (R): C 175.084 175.084 174.751 0.333 RESID 28 (R): CA 54.233 54.233 54.874 -0.641 RESID 28 (R): CB 34.066 34.066 34.438 -0.372 RESID 28 (R): H 8.981 8.981 8.730 0.251 RESID 29 (C): N 121.336 121.336 120.033 1.303 RESID 29 (C): HA 5.105 5.105 5.447 -0.342 RESID 29 (C): C 175.530 175.530 174.861 0.669 RESID 29 (C): CA 56.220 56.220 58.122 -1.902 RESID 29 (C): CB 41.115 41.115 27.359 13.756 RESID 29 (C): H 8.552 8.552 8.673 -0.121 RESID 30 (H): N 126.593 126.593 123.964 2.629 RESID 30 (H): HA 5.024 5.024 5.033 -0.009 RESID 30 (H): CA 54.056 54.056 53.928 0.128 RESID 30 (H): CB 34.719 34.719 32.578 2.141 RESID 30 (H): H 9.596 9.596 8.568 1.028 RESID 31 (P): HA 4.761 4.761 4.559 0.202 RESID 31 (P): C 177.727 177.727 176.459 1.268 RESID 31 (P): CA 63.070 63.070 62.640 0.430 RESID 31 (P): CB 32.474 32.474 32.900 -0.426 RESID 32 (L): N 119.176 119.176 122.101 -2.925 RESID 32 (L): HA 3.997 3.997 4.011 -0.014 RESID 32 (L): C 178.347 178.347 177.729 0.618 RESID 32 (L): CA 55.241 55.241 55.527 -0.286 RESID 32 (L): CB 41.350 41.350 42.184 -0.834 RESID 32 (L): H 7.784 7.784 7.845 -0.061 RESID 33 (G): N 108.803 108.803 108.578 0.225 RESID 33 (G): C 174.236 174.236 172.920 1.316 RESID 33 (G): CA 47.661 47.661 44.754 2.907 RESID 33 (G): H 8.650 8.650 7.909 0.741 RESID 34 (K): N 122.519 122.519 119.704 2.815 RESID 34 (K): HA 4.321 4.321 5.175 -0.854 RESID 34 (K): C 175.600 175.600 175.361 0.239 RESID 34 (K): CA 54.155 54.155 54.377 -0.222 RESID 34 (K): CB 34.504 34.504 34.947 -0.443 RESID 34 (K): H 8.181 8.181 7.987 0.194 RESID 35 (L): N 120.853 120.853 120.768 0.085 RESID 35 (L): HA 3.413 3.413 4.261 -0.848 RESID 35 (L): C 176.480 176.480 176.763 -0.283 RESID 35 (L): CA 57.784 57.784 55.383 2.401 RESID 35 (L): CB 42.114 42.114 42.500 -0.386 RESID 35 (L): H 8.257 8.257 8.260 -0.003 RESID 36 (N): N 117.105 117.105 118.833 -1.728 RESID 36 (N): HA 4.224 4.224 4.260 -0.036 RESID 36 (N): C 174.567 174.567 173.545 1.022 RESID 36 (N): CA 55.874 55.874 54.932 0.942 RESID 36 (N): CB 37.437 37.437 36.188 1.249 RESID 36 (N): H 8.985 8.985 8.575 0.410 RESID 37 (N): N 118.952 118.952 116.289 2.663 RESID 37 (N): HA 4.906 4.906 5.114 -0.208 RESID 37 (N): CA 51.807 51.807 51.341 0.466 RESID 37 (N): CB 38.386 38.386 41.793 -3.407 RESID 37 (N): H 8.324 8.324 7.678 0.646 RESID 38 (P): HA 4.896 4.896 4.581 0.315 RESID 38 (P): C 174.716 174.716 175.588 -0.872 RESID 38 (P): CA 62.411 62.411 62.837 -0.427 RESID 38 (P): CB 31.320 31.320 31.415 -0.095 RESID 39 (C): N 114.232 114.232 120.044 -5.812 RESID 39 (C): HA 4.964 4.964 4.882 0.082 RESID 39 (C): C 170.806 170.806 172.904 -2.098 RESID 39 (C): CA 53.759 53.759 56.767 -3.008 RESID 39 (C): CB 48.207 48.207 30.472 17.735 RESID 39 (C): H 7.165 7.165 7.937 -0.772 RESID 40 (E): N 117.461 117.461 120.035 -2.574 RESID 40 (E): HA 4.491 4.491 4.722 -0.231 RESID 40 (E): C 174.666 174.666 177.075 -2.409 RESID 40 (E): CA 54.967 54.967 55.103 -0.136 RESID 40 (E): CB 34.744 34.744 32.699 2.045 RESID 40 (E): H 6.769 6.769 8.267 -1.498 RESID 41 (V): N 114.051 114.051 123.750 -9.699 RESID 41 (V): HA 4.286 4.286 3.840 0.446 RESID 41 (V): C 176.533 176.533 176.327 0.206 RESID 41 (V): CA 63.021 63.021 65.208 -2.187 RESID 41 (V): CB 33.696 33.696 32.175 1.521 RESID 41 (V): H 8.412 8.412 8.494 -0.082 RESID 42 (E): N 119.921 119.921 116.677 3.244 RESID 42 (E): HA 5.101 5.101 4.724 0.377 RESID 42 (E): CA 53.084 53.084 53.790 -0.706 RESID 42 (E): CB 31.691 31.691 31.364 0.327 RESID 42 (E): H 7.953 7.953 7.806 0.147 RESID 43 (P): HA 3.886 3.886 3.707 0.179 RESID 43 (P): C 175.662 175.662 176.128 -0.466 RESID 43 (P): CA 62.259 62.259 62.259 -0.000 RESID 43 (P): CB 31.149 31.149 32.074 -0.925 RESID 44 (N): N 115.849 115.849 117.134 -1.285 RESID 44 (N): HA 4.619 4.619 4.517 0.102 RESID 44 (N): C 176.956 176.956 176.518 0.438 RESID 44 (N): CA 51.751 51.751 52.618 -0.867 RESID 44 (N): CB 37.966 37.966 38.530 -0.564 RESID 44 (N): H 8.075 8.075 7.891 0.184 RESID 45 (E): N 117.926 117.926 117.597 0.329 RESID 45 (E): HA 4.102 4.102 4.062 0.040 RESID 45 (E): C 176.477 176.477 176.483 -0.006 RESID 45 (E): CA 58.802 58.802 58.763 0.039 RESID 45 (E): CB 28.686 28.686 29.352 -0.666 RESID 45 (E): H 9.216 9.216 8.712 0.504 RESID 46 (N): N 116.435 116.435 117.632 -1.197 RESID 46 (N): HA 4.880 4.880 4.793 0.087 RESID 46 (N): C 175.308 175.308 175.287 0.021 RESID 46 (N): CA 52.852 52.852 53.633 -0.781 RESID 46 (N): CB 39.520 39.520 39.105 0.415 RESID 46 (N): H 7.894 7.894 8.093 -0.199 RESID 47 (G): N 107.490 107.490 106.983 0.507 RESID 47 (G): C 172.910 172.910 172.463 0.447 RESID 47 (G): CA 45.912 45.912 45.097 0.815 RESID 47 (G): H 8.197 8.197 7.851 0.346 RESID 48 (I): N 120.052 120.052 118.298 1.754 RESID 48 (I): HA 4.077 4.077 4.798 -0.721 RESID 48 (I): C 175.172 175.172 174.957 0.215 RESID 48 (I): CA 59.968 59.968 59.882 0.086 RESID 48 (I): CB 38.918 38.918 40.062 -1.144 RESID 48 (I): H 7.396 7.396 7.406 -0.010 RESID 49 (Y): N 129.078 129.078 123.604 5.474 RESID 49 (Y): HA 4.407 4.407 4.776 -0.369 RESID 49 (Y): C 174.986 174.986 176.331 -1.345 RESID 49 (Y): CA 59.733 59.733 58.035 1.698 RESID 49 (Y): CB 38.061 38.061 41.022 -2.961 RESID 49 (Y): H 8.852 8.852 9.073 -0.221 RESID 50 (S): N 119.729 119.729 114.337 5.392 RESID 50 (S): HA 4.516 4.516 4.490 0.026 RESID 50 (S): C 174.953 174.953 175.117 -0.164 RESID 50 (S): CA 61.735 61.735 60.316 1.419 RESID 50 (S): CB 63.133 63.133 63.949 -0.816 RESID 50 (S): H 10.671 10.671 9.066 1.605 RESID 51 (Q): N 118.471 118.471 119.511 -1.040 RESID 51 (Q): HA 4.010 4.010 4.165 -0.155 RESID 51 (Q): C 173.612 173.612 175.241 -1.629 RESID 51 (Q): CA 56.839 56.839 57.023 -0.184 RESID 51 (Q): CB 32.892 32.892 29.574 3.318 RESID 51 (Q): H 10.268 10.268 8.375 1.893 RESID 52 (H): N 117.131 117.131 118.351 -1.220 RESID 52 (H): HA 4.616 4.616 4.576 0.040 RESID 52 (H): C 172.078 172.078 173.900 -1.822 RESID 52 (H): CA 53.582 53.582 57.611 -4.029 RESID 52 (H): CB 34.138 34.138 31.013 3.125 RESID 52 (H): H 8.370 8.370 8.106 0.264 RESID 53 (C): N 112.231 112.231 117.500 -5.269 RESID 53 (C): HA 4.416 4.416 4.569 -0.153 RESID 53 (C): CA 51.710 51.710 56.238 -4.528 RESID 53 (C): CB 39.673 39.673 29.217 10.456 RESID 53 (C): H 7.636 7.636 8.700 -1.064 RESID 54 (P): HA 5.002 5.002 4.352 0.650 RESID 54 (P): C 174.863 174.863 176.594 -1.731 RESID 54 (P): CA 63.476 63.476 62.231 1.245 RESID 54 (P): CB 32.414 32.414 32.448 -0.034 RESID 55 (C): N 116.464 116.464 118.824 -2.360 RESID 55 (C): HA 4.154 4.154 4.399 -0.245 RESID 55 (C): C 175.032 175.032 176.088 -1.056 RESID 55 (C): CA 56.052 56.052 60.787 -4.735 RESID 55 (C): CB 43.487 43.487 26.329 17.158 RESID 55 (C): H 8.571 8.571 8.804 -0.233 RESID 56 (G): N 107.523 107.523 112.928 -5.405 RESID 56 (G): C 171.606 171.606 173.865 -2.259 RESID 56 (G): CA 44.069 44.069 45.278 -1.209 RESID 56 (G): H 8.812 8.812 8.497 0.315 RESID 57 (E): N 116.413 116.413 119.305 -2.892 RESID 57 (E): HA 3.978 3.978 4.492 -0.514 RESID 57 (E): C 177.505 177.505 176.440 1.065 RESID 57 (E): CA 57.907 57.907 55.507 2.400 RESID 57 (E): CB 29.787 29.787 29.257 0.530 RESID 57 (E): H 8.151 8.151 8.043 0.108 RESID 58 (G): N 111.817 111.817 108.644 3.173 RESID 58 (G): C 173.733 173.733 173.135 0.598 RESID 58 (G): CA 45.303 45.303 45.236 0.067 RESID 58 (G): H 8.888 8.888 8.277 0.611 RESID 59 (L): N 119.973 119.973 118.746 1.227 RESID 59 (L): HA 4.964 4.964 4.665 0.299 RESID 59 (L): C 175.593 175.593 176.008 -0.415 RESID 59 (L): CA 53.205 53.205 53.156 0.049 RESID 59 (L): CB 45.805 45.805 44.226 1.579 RESID 59 (L): H 7.649 7.649 7.674 -0.025 RESID 60 (S): N 114.284 114.284 114.519 -0.235 RESID 60 (S): HA 4.684 4.684 4.543 0.141 RESID 60 (S): C 174.283 174.283 173.312 0.971 RESID 60 (S): CA 56.657 56.657 56.853 -0.196 RESID 60 (S): CB 65.563 65.563 65.305 0.258 RESID 60 (S): H 9.224 9.224 8.363 0.861 RESID 61 (C): N 128.535 128.535 125.649 2.886 RESID 61 (C): HA 4.667 4.667 4.394 0.273 RESID 61 (C): C 173.159 173.159 175.094 -1.935 RESID 61 (C): CA 56.023 56.023 59.747 -3.724 RESID 61 (C): CB 36.957 36.957 25.219 11.738 RESID 61 (C): H 8.974 8.974 8.916 0.058 RESID 62 (T): N 127.057 127.057 121.251 5.806 RESID 62 (T): HA 4.398 4.398 4.595 -0.197 RESID 62 (T): C 172.225 172.225 172.977 -0.752 RESID 62 (T): CA 61.913 61.913 61.093 0.820 RESID 62 (T): CB 71.935 71.935 71.577 0.358 RESID 62 (T): H 8.511 8.511 8.960 -0.449 RESID 63 (K): N 126.629 126.629 129.858 -3.229 RESID 63 (K): HA 4.653 4.653 4.377 0.276 RESID 63 (K): C 176.687 176.687 176.318 0.369 RESID 63 (K): CA 57.197 57.197 57.099 0.098 RESID 63 (K): CB 31.865 31.865 32.311 -0.446 RESID 63 (K): H 8.703 8.703 8.872 -0.169 RESID 64 (V): N 121.648 121.648 122.224 -0.576 RESID 64 (V): HA 4.553 4.553 4.538 0.015 RESID 64 (V): C 175.765 175.765 175.565 0.200 RESID 64 (V): CA 60.679 60.679 61.391 -0.712 RESID 64 (V): CB 32.739 32.739 33.097 -0.358 RESID 64 (V): H 8.970 8.970 8.482 0.488 RESID 65 (G): N 109.277 109.277 109.791 -0.514 RESID 65 (G): C 171.482 171.482 172.338 -0.856 RESID 65 (G): CA 44.999 44.999 44.393 0.606 RESID 65 (G): H 7.676 7.676 7.573 0.103 RESID 66 (E): N 118.752 118.752 117.684 1.068 RESID 66 (E): HA 4.871 4.871 4.751 0.120 RESID 66 (E): CA 53.395 53.395 53.606 -0.211 RESID 66 (E): CB 30.503 30.503 30.005 0.498 RESID 66 (E): H 8.567 8.567 8.188 0.379 RESID 67 (P): HA 4.981 4.981 4.325 0.656 RESID 67 (P): C 176.621 176.621 176.796 -0.175 RESID 67 (P): CA 62.823 62.823 64.497 -1.674 RESID 67 (P): CB 33.399 33.399 32.265 1.134 RESID 68 (N): N 121.782 121.782 115.541 6.241 RESID 68 (N): HA 4.463 4.463 4.757 -0.294 RESID 68 (N): C 173.209 173.209 174.377 -1.168 RESID 68 (N): CA 54.001 54.001 52.303 1.698 RESID 68 (N): CB 38.618 38.618 38.326 0.292 RESID 68 (N): H 8.463 8.463 8.199 0.264 RESID 69 (K): N 120.130 120.130 123.214 -3.084 RESID 69 (K): HA 4.258 4.258 4.271 -0.013 RESID 69 (K): C 174.142 174.142 174.716 -0.574 RESID 69 (K): CA 56.249 56.249 56.239 0.011 RESID 69 (K): CB 32.283 32.283 31.435 0.848 RESID 69 (K): H 7.919 7.919 7.960 -0.041 RESID 70 (L): N 128.061 128.061 125.263 2.798 RESID 70 (L): HA 5.061 5.061 4.516 0.545 RESID 70 (L): C 178.321 178.321 176.379 1.942 RESID 70 (L): CA 53.932 53.932 55.227 -1.294 RESID 70 (L): CB 43.034 43.034 42.938 0.096 RESID 70 (L): H 8.124 8.124 7.994 0.130 RESID 71 (R): N 122.594 122.594 120.803 1.791 RESID 71 (R): HA 5.014 5.014 5.008 0.006 RESID 71 (R): C 176.757 176.757 175.005 1.752 RESID 71 (R): CA 53.604 53.604 53.953 -0.349 RESID 71 (R): CB 35.827 35.827 34.822 1.006 RESID 71 (R): H 9.143 9.143 9.098 0.045 RESID 72 (C): N 119.113 119.113 119.939 -0.826 RESID 72 (C): HA 5.013 5.013 4.589 0.424 RESID 72 (C): C 175.776 175.776 174.198 1.578 RESID 72 (C): CA 54.978 54.978 60.344 -5.366 RESID 72 (C): CB 40.923 40.923 27.330 13.593 RESID 72 (C): H 8.512 8.512 8.543 -0.031 RESID 73 (Q): N 125.642 125.642 122.722 2.920 RESID 73 (Q): HA 4.736 4.736 4.524 0.212 RESID 73 (Q): C 174.367 174.367 174.444 -0.077 RESID 73 (Q): CA 54.148 54.148 54.732 -0.584 RESID 73 (Q): CB 33.236 33.236 32.459 0.777 RESID 73 (Q): H 9.228 9.228 8.208 1.020 RESID 74 (E): N 121.726 121.726 127.542 -5.816 RESID 74 (E): HA 4.293 4.293 4.230 0.063 RESID 74 (E): C 176.630 176.630 176.304 0.326 RESID 74 (E): CA 57.708 57.708 57.695 0.013 RESID 74 (E): CB 30.034 30.034 29.437 0.597 RESID 74 (E): H 8.949 8.949 8.673 0.276 RESID 75 (E): N 123.739 123.739 125.826 -2.087 RESID 75 (E): HA 4.261 4.261 4.219 0.042 RESID 75 (E): C 175.368 175.368 176.249 -0.881 RESID 75 (E): CA 56.714 56.714 56.652 0.062 RESID 75 (E): CB 30.493 30.493 30.595 -0.102 RESID 75 (E): H 8.240 8.240 7.983 0.257 N HA C CA CB H RESID 3 (T): -1.988 -0.141 ----- -0.720 0.322 0.086 RESID 4 (C): -2.160 0.074 0.519 -5.734 7.874 0.033 RESID 5 (G): 9.441 ----- 0.531 1.120 ----- 0.810 RESID 6 (G): -0.810 ----- -1.063 0.060 ----- 0.051 RESID 7 (K): 0.081 -0.073 0.361 0.012 -0.360 -0.334 RESID 8 (Q): 2.232 -0.265 0.982 -0.166 -1.446 0.197 RESID 9 (C): 3.638 0.075 2.622 -5.588 5.689 -0.112 RESID 10 (K): 1.375 -0.183 ----- 1.034 -1.670 0.509 RESID 11 (P): ----- -0.101 -0.711 0.777 -0.152 ----- RESID 12 (N): 3.190 -0.023 1.269 -0.470 -0.572 0.055 RESID 13 (S): 2.903 0.281 -2.450 1.432 1.915 0.304 RESID 14 (C): 0.460 0.287 ----- -1.011 12.297 1.827 RESID 15 (C): -3.517 0.201 ----- ----- 12.165 -0.023 RESID 16 (V): 1.573 -0.025 0.764 -0.246 0.408 -0.289 RESID 17 (Q): -0.091 -0.578 0.650 2.133 -0.817 -0.414 RESID 18 (N): -0.241 -0.230 1.364 -0.036 0.022 0.022 RESID 19 (S): 0.884 -0.303 0.427 1.263 -1.351 0.608 RESID 20 (H): -1.933 0.016 -0.467 0.191 -0.435 -0.067 RESID 21 (G): 1.490 ----- -1.097 -0.344 ----- -0.085 RESID 22 (K): 0.591 0.042 -0.869 0.107 -0.144 0.126 RESID 23 (G): 2.188 ----- -0.078 0.304 ----- 0.430 RESID 24 (K): -1.525 -0.187 0.962 0.776 0.030 0.174 RESID 25 (D): -1.669 0.293 -0.082 -0.761 1.095 -0.237 RESID 26 (S): -1.949 -0.048 ----- 0.784 -1.392 0.160 RESID 27 (P): ----- 0.044 -0.484 0.355 -0.014 ----- RESID 28 (R): 0.319 0.055 0.333 -0.641 -0.372 0.251 RESID 29 (C): 1.303 -0.342 0.669 -1.902 13.756 -0.121 RESID 30 (H): 2.629 -0.009 ----- 0.128 2.141 1.028 RESID 31 (P): ----- 0.202 1.268 0.430 -0.426 ----- RESID 32 (L): -2.925 -0.014 0.618 -0.286 -0.834 -0.061 RESID 33 (G): 0.225 ----- 1.316 2.907 ----- 0.741 RESID 34 (K): 2.815 -0.854 0.239 -0.222 -0.443 0.194 RESID 35 (L): 0.085 -0.848 -0.283 2.401 -0.386 -0.003 RESID 36 (N): -1.728 -0.036 1.022 0.942 1.249 0.410 RESID 37 (N): 2.663 -0.208 ----- 0.466 -3.407 0.646 RESID 38 (P): ----- 0.315 -0.872 -0.427 -0.095 ----- RESID 39 (C): -5.812 0.082 -2.098 -3.008 17.735 -0.772 RESID 40 (E): -2.574 -0.231 -2.409 -0.136 2.045 -1.498 RESID 41 (V): -9.699 0.446 0.206 -2.187 1.521 -0.082 RESID 42 (E): 3.244 0.377 ----- -0.706 0.327 0.147 RESID 43 (P): ----- 0.179 -0.466 -0.000 -0.925 ----- RESID 44 (N): -1.285 0.102 0.438 -0.867 -0.564 0.184 RESID 45 (E): 0.329 0.040 -0.006 0.039 -0.666 0.504 RESID 46 (N): -1.197 0.087 0.021 -0.781 0.415 -0.199 RESID 47 (G): 0.507 ----- 0.447 0.815 ----- 0.346 RESID 48 (I): 1.754 -0.721 0.215 0.086 -1.144 -0.010 RESID 49 (Y): 5.474 -0.369 -1.345 1.698 -2.961 -0.221 RESID 50 (S): 5.392 0.026 -0.164 1.419 -0.816 1.605 RESID 51 (Q): -1.040 -0.155 -1.629 -0.184 3.318 1.893 RESID 52 (H): -1.220 0.040 -1.822 -4.029 3.125 0.264 RESID 53 (C): -5.269 -0.153 ----- -4.528 10.456 -1.064 RESID 54 (P): ----- 0.650 -1.731 1.245 -0.034 ----- RESID 55 (C): -2.360 -0.245 -1.056 -4.735 17.158 -0.233 RESID 56 (G): -5.405 ----- -2.259 -1.209 ----- 0.315 RESID 57 (E): -2.892 -0.514 1.065 2.400 0.530 0.108 RESID 58 (G): 3.173 ----- 0.598 0.067 ----- 0.611 RESID 59 (L): 1.227 0.299 -0.415 0.049 1.579 -0.025 RESID 60 (S): -0.235 0.141 0.971 -0.196 0.258 0.861 RESID 61 (C): 2.886 0.273 -1.935 -3.724 11.738 0.058 RESID 62 (T): 5.806 -0.197 -0.752 0.820 0.358 -0.449 RESID 63 (K): -3.229 0.276 0.369 0.098 -0.446 -0.169 RESID 64 (V): -0.576 0.015 0.200 -0.712 -0.358 0.488 RESID 65 (G): -0.514 ----- -0.856 0.606 ----- 0.103 RESID 66 (E): 1.068 0.120 ----- -0.211 0.498 0.379 RESID 67 (P): ----- 0.656 -0.175 -1.674 1.134 ----- RESID 68 (N): 6.241 -0.294 -1.168 1.698 0.292 0.264 RESID 69 (K): -3.084 -0.013 -0.574 0.011 0.848 -0.041 RESID 70 (L): 2.798 0.545 1.942 -1.294 0.096 0.130 RESID 71 (R): 1.791 0.006 1.752 -0.349 1.006 0.045 RESID 72 (C): -0.826 0.424 1.578 -5.366 13.593 -0.031 RESID 73 (Q): 2.920 0.212 -0.077 -0.584 0.777 1.020 RESID 74 (E): -5.816 0.063 0.326 0.013 0.597 0.276 RESID 75 (E): -2.087 0.042 -0.881 0.062 -0.102 0.257 DATA CS_STAT_INFO N RMS: 3.159 ppm Count: 67 Average Difference: -0.107 +/- 3.181 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 83 Average Difference: -0.029 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 1.105 ppm Count: 64 Average Difference: 0.071 +/- 1.112 ppm DATA CS_STAT_INFO CA RMS: 1.821 ppm Count: 73 Average Difference: 0.378 +/- 1.794 ppm DATA CS_STAT_INFO CB RMS: 5.125 ppm Count: 65 Average Difference: -1.961 +/- 4.772 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 67 Average Difference: -0.175 +/- 0.546 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.677 121.677 124.292 -2.615 RESID 2 (V): HA 4.295 4.295 4.274 0.021 RESID 2 (V): C 174.704 174.704 174.827 -0.123 RESID 2 (V): CA 62.162 62.162 63.128 -0.966 RESID 2 (V): CB 33.868 33.868 33.114 0.754 RESID 2 (V): H 8.624 8.624 8.548 0.076 RESID 3 (T): N 119.822 119.822 122.617 -2.795 RESID 3 (T): HA 4.795 4.795 4.827 -0.032 RESID 3 (T): CA 61.046 61.046 62.142 -1.096 RESID 3 (T): CB 70.494 70.494 69.596 0.898 RESID 3 (T): H 8.231 8.231 8.366 -0.135 RESID 4 (C): N 122.836 122.836 125.064 -2.228 RESID 4 (C): HA 4.966 4.966 4.832 0.134 RESID 4 (C): C 175.697 175.697 175.310 0.387 RESID 4 (C): CA 52.870 52.870 58.927 -6.057 RESID 4 (C): CB 38.872 38.872 30.802 8.070 RESID 4 (C): H 8.892 8.892 8.502 0.390 RESID 5 (G): N 118.846 118.846 110.209 8.637 RESID 5 (G): C 175.371 175.371 174.825 0.546 RESID 5 (G): CA 47.335 47.335 45.779 1.556 RESID 5 (G): H 9.717 9.717 8.919 0.798 RESID 6 (G): N 105.079 105.079 106.682 -1.603 RESID 6 (G): C 173.435 173.435 173.732 -0.297 RESID 6 (G): CA 44.893 44.893 44.876 0.018 RESID 6 (G): H 8.486 8.486 8.305 0.181 RESID 7 (K): N 119.945 119.945 120.012 -0.067 RESID 7 (K): HA 4.595 4.595 4.557 0.038 RESID 7 (K): C 174.892 174.892 175.078 -0.186 RESID 7 (K): CA 54.257 54.257 55.411 -1.154 RESID 7 (K): CB 34.235 34.235 35.461 -1.226 RESID 7 (K): H 7.443 7.443 7.526 -0.083 RESID 8 (Q): N 122.168 122.168 121.121 1.047 RESID 8 (Q): HA 4.425 4.425 4.540 -0.115 RESID 8 (Q): C 176.520 176.520 175.685 0.835 RESID 8 (Q): CA 55.891 55.891 56.818 -0.927 RESID 8 (Q): CB 29.176 29.176 29.445 -0.268 RESID 8 (Q): H 8.640 8.640 8.451 0.189 RESID 9 (C): N 124.437 124.437 124.562 -0.125 RESID 9 (C): HA 4.948 4.948 4.847 0.101 RESID 9 (C): C 176.331 176.331 174.131 2.200 RESID 9 (C): CA 52.336 52.336 57.831 -5.495 RESID 9 (C): CB 36.773 36.773 30.823 5.950 RESID 9 (C): H 8.758 8.758 8.640 0.118 RESID 10 (K): N 122.375 122.375 121.027 1.348 RESID 10 (K): HA 4.419 4.419 4.572 -0.153 RESID 10 (K): CA 55.861 55.861 55.090 0.771 RESID 10 (K): CB 30.876 30.876 32.291 -1.415 RESID 10 (K): H 8.878 8.878 8.347 0.531 RESID 11 (P): HA 4.346 4.346 4.446 -0.100 RESID 11 (P): C 175.600 175.600 176.625 -1.025 RESID 11 (P): CA 64.060 64.060 63.259 0.801 RESID 11 (P): CB 32.059 32.059 32.077 -0.018 RESID 12 (N): N 116.452 116.452 113.108 3.344 RESID 12 (N): HA 4.375 4.375 4.334 0.041 RESID 12 (N): C 174.843 174.843 173.444 1.399 RESID 12 (N): CA 54.064 54.064 54.547 -0.483 RESID 12 (N): CB 36.825 36.825 37.579 -0.754 RESID 12 (N): H 8.740 8.740 8.772 -0.032 RESID 13 (S): N 114.112 114.112 111.753 2.359 RESID 13 (S): HA 5.534 5.534 5.278 0.256 RESID 13 (S): C 171.947 171.947 174.145 -2.198 RESID 13 (S): CA 58.262 58.262 57.168 1.094 RESID 13 (S): CB 67.397 67.397 65.538 1.859 RESID 13 (S): H 7.941 7.941 7.608 0.333 RESID 14 (C): N 120.894 120.894 120.195 0.699 RESID 14 (C): HA 5.126 5.126 4.773 0.353 RESID 14 (C): CA 56.032 56.032 56.858 -0.826 RESID 14 (C): CB 42.371 42.371 29.786 12.585 RESID 14 (C): H 9.868 9.868 8.089 1.779 RESID 15 (C): N 118.121 118.121 121.314 -3.193 RESID 15 (C): HA 5.528 5.528 5.579 -0.051 RESID 15 (C): CB 38.295 38.295 26.795 11.500 RESID 15 (C): H 8.957 8.957 8.999 -0.042 RESID 16 (V): N 120.961 120.961 119.424 1.537 RESID 16 (V): HA 4.854 4.854 4.892 -0.038 RESID 16 (V): C 175.555 175.555 174.831 0.724 RESID 16 (V): CA 58.847 58.847 59.434 -0.587 RESID 16 (V): CB 34.657 34.657 33.505 1.151 RESID 16 (V): H 8.926 8.926 8.512 0.414 RESID 17 (Q): N 121.824 121.824 126.752 -4.928 RESID 17 (Q): HA 4.150 4.150 4.390 -0.240 RESID 17 (Q): C 174.889 174.889 175.387 -0.498 RESID 17 (Q): CA 56.677 56.677 55.952 0.725 RESID 17 (Q): CB 30.632 30.632 29.588 1.044 RESID 17 (Q): H 8.310 8.310 8.443 -0.133 RESID 18 (N): N 120.596 120.596 124.428 -3.832 RESID 18 (N): HA 4.677 4.677 4.881 -0.204 RESID 18 (N): C 175.315 175.315 174.620 0.695 RESID 18 (N): CA 53.349 53.349 52.936 0.413 RESID 18 (N): CB 39.089 39.089 39.497 -0.408 RESID 18 (N): H 8.668 8.668 8.493 0.175 RESID 19 (S): N 116.881 116.881 115.492 1.389 RESID 19 (S): HA 4.374 4.374 4.373 0.001 RESID 19 (S): C 174.661 174.661 174.217 0.444 RESID 19 (S): CA 58.809 58.809 58.743 0.066 RESID 19 (S): CB 63.800 63.800 63.907 -0.107 RESID 19 (S): H 8.444 8.444 7.644 0.800 RESID 20 (H): N 120.164 120.164 124.627 -4.463 RESID 20 (H): HA 4.688 4.688 4.595 0.093 RESID 20 (H): C 175.089 175.089 175.249 -0.160 RESID 20 (H): CA 55.800 55.800 55.316 0.484 RESID 20 (H): CB 29.470 29.470 30.024 -0.554 RESID 20 (H): H 8.506 8.506 8.538 -0.032 RESID 21 (G): N 109.894 109.894 109.337 0.557 RESID 21 (G): C 174.060 174.060 174.992 -0.932 RESID 21 (G): CA 45.429 45.429 45.922 -0.493 RESID 21 (G): H 8.294 8.294 8.159 0.135 RESID 22 (K): N 120.838 120.838 120.015 0.823 RESID 22 (K): HA 4.308 4.308 4.244 0.064 RESID 22 (K): C 177.137 177.137 177.638 -0.501 RESID 22 (K): CA 56.371 56.371 56.519 -0.148 RESID 22 (K): CB 32.558 32.558 33.154 -0.597 RESID 22 (K): H 8.325 8.325 7.885 0.440 RESID 23 (G): N 110.032 110.032 107.051 2.981 RESID 23 (G): C 173.966 173.966 174.184 -0.218 RESID 23 (G): CA 45.213 45.213 44.692 0.521 RESID 23 (G): H 8.400 8.400 8.450 -0.050 RESID 24 (K): N 120.590 120.590 121.545 -0.955 RESID 24 (K): HA 4.360 4.360 4.505 -0.145 RESID 24 (K): C 176.125 176.125 175.096 1.029 RESID 24 (K): CA 56.047 56.047 55.025 1.022 RESID 24 (K): CB 32.997 32.997 33.197 -0.200 RESID 24 (K): H 8.150 8.150 8.076 0.073 RESID 25 (D): N 121.857 121.857 125.782 -3.925 RESID 25 (D): HA 4.689 4.689 4.589 0.100 RESID 25 (D): C 175.782 175.782 175.552 0.230 RESID 25 (D): CA 54.024 54.024 54.654 -0.630 RESID 25 (D): CB 41.872 41.872 40.560 1.312 RESID 25 (D): H 8.348 8.348 8.744 -0.396 RESID 26 (S): N 116.768 116.768 118.589 -1.821 RESID 26 (S): HA 4.754 4.754 4.898 -0.144 RESID 26 (S): CA 56.681 56.681 54.993 1.688 RESID 26 (S): CB 63.435 63.435 64.412 -0.977 RESID 26 (S): H 8.332 8.332 7.808 0.524 RESID 27 (P): HA 4.758 4.758 4.761 -0.003 RESID 27 (P): C 175.545 175.545 176.634 -1.089 RESID 27 (P): CA 63.071 63.071 62.727 0.344 RESID 27 (P): CB 32.542 32.542 32.631 -0.089 RESID 28 (R): N 119.387 119.387 119.381 0.006 RESID 28 (R): HA 4.750 4.750 4.706 0.044 RESID 28 (R): C 175.084 175.084 175.490 -0.406 RESID 28 (R): CA 54.233 54.233 54.517 -0.284 RESID 28 (R): CB 34.066 34.066 33.719 0.347 RESID 28 (R): H 8.981 8.981 8.579 0.402 RESID 29 (C): N 121.336 121.336 121.118 0.218 RESID 29 (C): HA 5.105 5.105 5.236 -0.131 RESID 29 (C): C 175.530 175.530 174.624 0.906 RESID 29 (C): CA 56.220 56.220 57.958 -1.738 RESID 29 (C): CB 41.115 41.115 26.491 14.624 RESID 29 (C): H 8.552 8.552 8.705 -0.153 RESID 30 (H): N 126.593 126.593 125.780 0.813 RESID 30 (H): HA 5.024 5.024 5.074 -0.050 RESID 30 (H): CA 54.056 54.056 53.887 0.169 RESID 30 (H): CB 34.719 34.719 32.015 2.704 RESID 30 (H): H 9.596 9.596 8.466 1.130 RESID 31 (P): HA 4.761 4.761 4.580 0.181 RESID 31 (P): C 177.727 177.727 176.433 1.294 RESID 31 (P): CA 63.070 63.070 62.663 0.407 RESID 31 (P): CB 32.474 32.474 33.040 -0.566 RESID 32 (L): N 119.176 119.176 121.499 -2.323 RESID 32 (L): HA 3.997 3.997 4.048 -0.051 RESID 32 (L): C 178.347 178.347 177.681 0.666 RESID 32 (L): CA 55.241 55.241 55.297 -0.056 RESID 32 (L): CB 41.350 41.350 42.330 -0.980 RESID 32 (L): H 7.784 7.784 7.789 -0.005 RESID 33 (G): N 108.803 108.803 109.410 -0.607 RESID 33 (G): C 174.236 174.236 172.905 1.331 RESID 33 (G): CA 47.661 47.661 44.757 2.904 RESID 33 (G): H 8.650 8.650 8.045 0.605 RESID 34 (K): N 122.519 122.519 120.187 2.332 RESID 34 (K): HA 4.321 4.321 5.167 -0.846 RESID 34 (K): C 175.600 175.600 175.402 0.198 RESID 34 (K): CA 54.155 54.155 54.406 -0.251 RESID 34 (K): CB 34.504 34.504 34.782 -0.278 RESID 34 (K): H 8.181 8.181 7.936 0.245 RESID 35 (L): N 120.853 120.853 120.536 0.317 RESID 35 (L): HA 3.413 3.413 4.272 -0.859 RESID 35 (L): C 176.480 176.480 176.943 -0.463 RESID 35 (L): CA 57.784 57.784 55.251 2.533 RESID 35 (L): CB 42.114 42.114 42.500 -0.386 RESID 35 (L): H 8.257 8.257 8.186 0.071 RESID 36 (N): N 117.105 117.105 118.691 -1.586 RESID 36 (N): HA 4.224 4.224 4.266 -0.042 RESID 36 (N): C 174.567 174.567 173.493 1.074 RESID 36 (N): CA 55.874 55.874 55.006 0.868 RESID 36 (N): CB 37.437 37.437 36.533 0.904 RESID 36 (N): H 8.985 8.985 8.545 0.440 RESID 37 (N): N 118.952 118.952 116.120 2.832 RESID 37 (N): HA 4.906 4.906 5.108 -0.202 RESID 37 (N): CA 51.807 51.807 51.288 0.519 RESID 37 (N): CB 38.386 38.386 41.710 -3.324 RESID 37 (N): H 8.324 8.324 7.595 0.729 RESID 38 (P): HA 4.896 4.896 4.749 0.147 RESID 38 (P): C 174.716 174.716 176.075 -1.359 RESID 38 (P): CA 62.411 62.411 62.712 -0.302 RESID 38 (P): CB 31.320 31.320 31.497 -0.177 RESID 39 (C): N 114.232 114.232 119.827 -5.595 RESID 39 (C): HA 4.964 4.964 4.983 -0.019 RESID 39 (C): C 170.806 170.806 173.068 -2.262 RESID 39 (C): CA 53.759 53.759 56.827 -3.068 RESID 39 (C): CB 48.207 48.207 30.461 17.746 RESID 39 (C): H 7.165 7.165 7.945 -0.780 RESID 40 (E): N 117.461 117.461 120.451 -2.990 RESID 40 (E): HA 4.491 4.491 4.693 -0.202 RESID 40 (E): C 174.666 174.666 176.701 -2.035 RESID 40 (E): CA 54.967 54.967 55.127 -0.160 RESID 40 (E): CB 34.744 34.744 32.979 1.765 RESID 40 (E): H 6.769 6.769 8.417 -1.648 RESID 41 (V): N 114.051 114.051 124.047 -9.996 RESID 41 (V): HA 4.286 4.286 3.895 0.391 RESID 41 (V): C 176.533 176.533 176.534 -0.001 RESID 41 (V): CA 63.021 63.021 65.391 -2.370 RESID 41 (V): CB 33.696 33.696 32.117 1.579 RESID 41 (V): H 8.412 8.412 8.682 -0.270 RESID 42 (E): N 119.921 119.921 116.812 3.109 RESID 42 (E): HA 5.101 5.101 4.790 0.311 RESID 42 (E): CA 53.084 53.084 53.420 -0.336 RESID 42 (E): CB 31.691 31.691 31.012 0.679 RESID 42 (E): H 7.953 7.953 8.075 -0.122 RESID 43 (P): HA 3.886 3.886 3.719 0.167 RESID 43 (P): C 175.662 175.662 176.093 -0.431 RESID 43 (P): CA 62.259 62.259 62.283 -0.024 RESID 43 (P): CB 31.149 31.149 32.232 -1.083 RESID 44 (N): N 115.849 115.849 117.088 -1.239 RESID 44 (N): HA 4.619 4.619 4.529 0.090 RESID 44 (N): C 176.956 176.956 176.485 0.471 RESID 44 (N): CA 51.751 51.751 52.528 -0.777 RESID 44 (N): CB 37.966 37.966 38.522 -0.556 RESID 44 (N): H 8.075 8.075 7.908 0.167 RESID 45 (E): N 117.926 117.926 117.594 0.332 RESID 45 (E): HA 4.102 4.102 4.057 0.045 RESID 45 (E): C 176.477 176.477 176.608 -0.131 RESID 45 (E): CA 58.802 58.802 58.806 -0.004 RESID 45 (E): CB 28.686 28.686 29.347 -0.661 RESID 45 (E): H 9.216 9.216 8.701 0.515 RESID 46 (N): N 116.435 116.435 117.509 -1.074 RESID 46 (N): HA 4.880 4.880 4.803 0.077 RESID 46 (N): C 175.308 175.308 175.271 0.037 RESID 46 (N): CA 52.852 52.852 53.683 -0.831 RESID 46 (N): CB 39.520 39.520 39.036 0.484 RESID 46 (N): H 7.894 7.894 8.108 -0.214 RESID 47 (G): N 107.490 107.490 106.852 0.638 RESID 47 (G): C 172.910 172.910 172.927 -0.017 RESID 47 (G): CA 45.912 45.912 45.002 0.910 RESID 47 (G): H 8.197 8.197 7.858 0.339 RESID 48 (I): N 120.052 120.052 118.772 1.280 RESID 48 (I): HA 4.077 4.077 4.509 -0.432 RESID 48 (I): C 175.172 175.172 174.714 0.458 RESID 48 (I): CA 59.968 59.968 60.085 -0.117 RESID 48 (I): CB 38.918 38.918 40.189 -1.271 RESID 48 (I): H 7.396 7.396 7.371 0.025 RESID 49 (Y): N 129.078 129.078 123.312 5.766 RESID 49 (Y): HA 4.407 4.407 4.748 -0.341 RESID 49 (Y): C 174.986 174.986 176.205 -1.219 RESID 49 (Y): CA 59.733 59.733 58.254 1.479 RESID 49 (Y): CB 38.061 38.061 40.852 -2.791 RESID 49 (Y): H 8.852 8.852 9.168 -0.316 RESID 50 (S): N 119.729 119.729 114.183 5.546 RESID 50 (S): HA 4.516 4.516 4.553 -0.037 RESID 50 (S): C 174.953 174.953 175.166 -0.213 RESID 50 (S): CA 61.735 61.735 59.773 1.962 RESID 50 (S): CB 63.133 63.133 64.263 -1.129 RESID 50 (S): H 10.671 10.671 9.018 1.653 RESID 51 (Q): N 118.471 118.471 119.031 -0.560 RESID 51 (Q): HA 4.010 4.010 4.209 -0.199 RESID 51 (Q): C 173.612 173.612 175.684 -2.072 RESID 51 (Q): CA 56.839 56.839 57.068 -0.229 RESID 51 (Q): CB 32.892 32.892 29.253 3.639 RESID 51 (Q): H 10.268 10.268 8.402 1.866 RESID 52 (H): N 117.131 117.131 119.095 -1.964 RESID 52 (H): HA 4.616 4.616 4.587 0.029 RESID 52 (H): C 172.078 172.078 174.185 -2.107 RESID 52 (H): CA 53.582 53.582 56.334 -2.752 RESID 52 (H): CB 34.138 34.138 30.686 3.452 RESID 52 (H): H 8.370 8.370 7.591 0.779 RESID 53 (C): N 112.231 112.231 119.184 -6.953 RESID 53 (C): HA 4.416 4.416 4.521 -0.105 RESID 53 (C): CA 51.710 51.710 56.567 -4.857 RESID 53 (C): CB 39.673 39.673 28.471 11.202 RESID 53 (C): H 7.636 7.636 8.813 -1.177 RESID 54 (P): HA 5.002 5.002 4.373 0.629 RESID 54 (P): C 174.863 174.863 176.525 -1.662 RESID 54 (P): CA 63.476 63.476 62.246 1.230 RESID 54 (P): CB 32.414 32.414 32.447 -0.033 RESID 55 (C): N 116.464 116.464 118.857 -2.393 RESID 55 (C): HA 4.154 4.154 4.395 -0.241 RESID 55 (C): C 175.032 175.032 176.054 -1.022 RESID 55 (C): CA 56.052 56.052 60.730 -4.678 RESID 55 (C): CB 43.487 43.487 26.315 17.172 RESID 55 (C): H 8.571 8.571 8.805 -0.234 RESID 56 (G): N 107.523 107.523 112.890 -5.367 RESID 56 (G): C 171.606 171.606 173.913 -2.307 RESID 56 (G): CA 44.069 44.069 45.289 -1.220 RESID 56 (G): H 8.812 8.812 8.518 0.294 RESID 57 (E): N 116.413 116.413 119.363 -2.950 RESID 57 (E): HA 3.978 3.978 4.504 -0.526 RESID 57 (E): C 177.505 177.505 176.543 0.962 RESID 57 (E): CA 57.907 57.907 55.486 2.421 RESID 57 (E): CB 29.787 29.787 29.248 0.539 RESID 57 (E): H 8.151 8.151 8.059 0.092 RESID 58 (G): N 111.817 111.817 108.600 3.217 RESID 58 (G): C 173.733 173.733 173.134 0.599 RESID 58 (G): CA 45.303 45.303 45.253 0.050 RESID 58 (G): H 8.888 8.888 8.292 0.596 RESID 59 (L): N 119.973 119.973 118.717 1.256 RESID 59 (L): HA 4.964 4.964 4.646 0.318 RESID 59 (L): C 175.593 175.593 175.961 -0.368 RESID 59 (L): CA 53.205 53.205 53.189 0.016 RESID 59 (L): CB 45.805 45.805 44.165 1.640 RESID 59 (L): H 7.649 7.649 7.660 -0.011 RESID 60 (S): N 114.284 114.284 114.137 0.147 RESID 60 (S): HA 4.684 4.684 4.549 0.135 RESID 60 (S): C 174.283 174.283 173.883 0.400 RESID 60 (S): CA 56.657 56.657 57.416 -0.759 RESID 60 (S): CB 65.563 65.563 65.306 0.257 RESID 60 (S): H 9.224 9.224 8.233 0.991 RESID 61 (C): N 128.535 128.535 127.271 1.264 RESID 61 (C): HA 4.667 4.667 4.474 0.193 RESID 61 (C): C 173.159 173.159 175.138 -1.979 RESID 61 (C): CA 56.023 56.023 59.943 -3.920 RESID 61 (C): CB 36.957 36.957 25.096 11.861 RESID 61 (C): H 8.974 8.974 8.999 -0.025 RESID 62 (T): N 127.057 127.057 120.608 6.449 RESID 62 (T): HA 4.398 4.398 4.663 -0.265 RESID 62 (T): C 172.225 172.225 173.004 -0.779 RESID 62 (T): CA 61.913 61.913 60.666 1.246 RESID 62 (T): CB 71.935 71.935 71.268 0.667 RESID 62 (T): H 8.511 8.511 9.067 -0.556 RESID 63 (K): N 126.629 126.629 129.205 -2.576 RESID 63 (K): HA 4.653 4.653 4.418 0.235 RESID 63 (K): C 176.687 176.687 176.469 0.218 RESID 63 (K): CA 57.197 57.197 56.883 0.313 RESID 63 (K): CB 31.865 31.865 32.725 -0.860 RESID 63 (K): H 8.703 8.703 8.830 -0.127 RESID 64 (V): N 121.648 121.648 121.157 0.491 RESID 64 (V): HA 4.553 4.553 4.598 -0.045 RESID 64 (V): C 175.765 175.765 174.221 1.544 RESID 64 (V): CA 60.679 60.679 60.192 0.487 RESID 64 (V): CB 32.739 32.739 32.308 0.431 RESID 64 (V): H 8.970 8.970 8.241 0.729 RESID 65 (G): N 109.277 109.277 108.614 0.663 RESID 65 (G): C 171.482 171.482 171.619 -0.137 RESID 65 (G): CA 44.999 44.999 45.323 -0.324 RESID 65 (G): H 7.676 7.676 7.363 0.313 RESID 66 (E): N 118.752 118.752 116.752 2.000 RESID 66 (E): HA 4.871 4.871 4.725 0.146 RESID 66 (E): CA 53.395 53.395 54.066 -0.671 RESID 66 (E): CB 30.503 30.503 30.092 0.411 RESID 66 (E): H 8.567 8.567 8.215 0.352 RESID 67 (P): HA 4.981 4.981 4.397 0.584 RESID 67 (P): C 176.621 176.621 176.583 0.038 RESID 67 (P): CA 62.823 62.823 64.434 -1.611 RESID 67 (P): CB 33.399 33.399 32.184 1.215 RESID 68 (N): N 121.782 121.782 116.931 4.851 RESID 68 (N): HA 4.463 4.463 4.764 -0.301 RESID 68 (N): C 173.209 173.209 174.014 -0.805 RESID 68 (N): CA 54.001 54.001 52.861 1.140 RESID 68 (N): CB 38.618 38.618 38.118 0.499 RESID 68 (N): H 8.463 8.463 8.235 0.228 RESID 69 (K): N 120.130 120.130 125.915 -5.785 RESID 69 (K): HA 4.258 4.258 4.447 -0.189 RESID 69 (K): C 174.142 174.142 174.969 -0.827 RESID 69 (K): CA 56.249 56.249 55.067 1.182 RESID 69 (K): CB 32.283 32.283 32.418 -0.135 RESID 69 (K): H 7.919 7.919 8.189 -0.270 RESID 70 (L): N 128.061 128.061 125.372 2.689 RESID 70 (L): HA 5.061 5.061 4.534 0.527 RESID 70 (L): C 178.321 178.321 176.164 2.157 RESID 70 (L): CA 53.932 53.932 54.997 -1.065 RESID 70 (L): CB 43.034 43.034 43.360 -0.326 RESID 70 (L): H 8.124 8.124 8.253 -0.129 RESID 71 (R): N 122.594 122.594 122.642 -0.048 RESID 71 (R): HA 5.014 5.014 4.999 0.015 RESID 71 (R): C 176.757 176.757 174.764 1.993 RESID 71 (R): CA 53.604 53.604 53.970 -0.366 RESID 71 (R): CB 35.827 35.827 35.018 0.809 RESID 71 (R): H 9.143 9.143 9.113 0.030 RESID 72 (C): N 119.113 119.113 119.451 -0.338 RESID 72 (C): HA 5.013 5.013 4.634 0.379 RESID 72 (C): C 175.776 175.776 174.201 1.575 RESID 72 (C): CA 54.978 54.978 60.169 -5.191 RESID 72 (C): CB 40.923 40.923 27.394 13.529 RESID 72 (C): H 8.512 8.512 8.652 -0.140 RESID 73 (Q): N 125.642 125.642 122.782 2.860 RESID 73 (Q): HA 4.736 4.736 4.463 0.273 RESID 73 (Q): C 174.367 174.367 174.133 0.234 RESID 73 (Q): CA 54.148 54.148 54.327 -0.179 RESID 73 (Q): CB 33.236 33.236 32.193 1.044 RESID 73 (Q): H 9.228 9.228 8.249 0.979 RESID 74 (E): N 121.726 121.726 127.298 -5.572 RESID 74 (E): HA 4.293 4.293 4.259 0.034 RESID 74 (E): C 176.630 176.630 176.516 0.114 RESID 74 (E): CA 57.708 57.708 57.681 0.028 RESID 74 (E): CB 30.034 30.034 29.427 0.607 RESID 74 (E): H 8.949 8.949 8.678 0.272 RESID 75 (E): N 123.739 123.739 126.011 -2.272 RESID 75 (E): HA 4.261 4.261 4.199 0.062 RESID 75 (E): C 175.368 175.368 176.007 -0.639 RESID 75 (E): CA 56.714 56.714 56.803 -0.089 RESID 75 (E): CB 30.493 30.493 30.721 -0.228 RESID 75 (E): H 8.240 8.240 8.037 0.203 N HA C CA CB H RESID 3 (T): -2.795 -0.032 ----- -1.096 0.898 -0.135 RESID 4 (C): -2.228 0.134 0.387 -6.057 8.070 0.390 RESID 5 (G): 8.637 ----- 0.546 1.556 ----- 0.798 RESID 6 (G): -1.603 ----- -0.297 0.018 ----- 0.181 RESID 7 (K): -0.067 0.038 -0.186 -1.154 -1.226 -0.083 RESID 8 (Q): 1.047 -0.115 0.835 -0.927 -0.268 0.189 RESID 9 (C): -0.125 0.101 2.200 -5.495 5.950 0.118 RESID 10 (K): 1.348 -0.153 ----- 0.771 -1.415 0.531 RESID 11 (P): ----- -0.100 -1.025 0.801 -0.018 ----- RESID 12 (N): 3.344 0.041 1.399 -0.483 -0.754 -0.032 RESID 13 (S): 2.359 0.256 -2.198 1.094 1.859 0.333 RESID 14 (C): 0.699 0.353 ----- -0.826 12.585 1.779 RESID 15 (C): -3.193 -0.051 ----- ----- 11.500 -0.042 RESID 16 (V): 1.537 -0.038 0.724 -0.587 1.151 0.414 RESID 17 (Q): -4.928 -0.240 -0.498 0.725 1.044 -0.133 RESID 18 (N): -3.832 -0.204 0.695 0.413 -0.408 0.175 RESID 19 (S): 1.389 0.001 0.444 0.066 -0.107 0.800 RESID 20 (H): -4.463 0.093 -0.160 0.484 -0.554 -0.032 RESID 21 (G): 0.557 ----- -0.932 -0.493 ----- 0.135 RESID 22 (K): 0.823 0.064 -0.501 -0.148 -0.597 0.440 RESID 23 (G): 2.981 ----- -0.218 0.521 ----- -0.050 RESID 24 (K): -0.955 -0.145 1.029 1.022 -0.200 0.073 RESID 25 (D): -3.925 0.100 0.230 -0.630 1.312 -0.396 RESID 26 (S): -1.821 -0.144 ----- 1.688 -0.977 0.524 RESID 27 (P): ----- -0.003 -1.089 0.344 -0.089 ----- RESID 28 (R): 0.006 0.044 -0.406 -0.284 0.347 0.402 RESID 29 (C): 0.218 -0.131 0.906 -1.738 14.624 -0.153 RESID 30 (H): 0.813 -0.050 ----- 0.169 2.704 1.130 RESID 31 (P): ----- 0.181 1.294 0.407 -0.566 ----- RESID 32 (L): -2.323 -0.051 0.666 -0.056 -0.980 -0.005 RESID 33 (G): -0.607 ----- 1.331 2.904 ----- 0.605 RESID 34 (K): 2.332 -0.846 0.198 -0.251 -0.278 0.245 RESID 35 (L): 0.317 -0.859 -0.463 2.533 -0.386 0.071 RESID 36 (N): -1.586 -0.042 1.074 0.868 0.904 0.440 RESID 37 (N): 2.832 -0.202 ----- 0.519 -3.324 0.729 RESID 38 (P): ----- 0.147 -1.359 -0.302 -0.177 ----- RESID 39 (C): -5.595 -0.019 -2.262 -3.068 17.746 -0.780 RESID 40 (E): -2.990 -0.202 -2.035 -0.160 1.765 -1.648 RESID 41 (V): -9.996 0.391 -0.001 -2.370 1.579 -0.270 RESID 42 (E): 3.109 0.311 ----- -0.336 0.679 -0.122 RESID 43 (P): ----- 0.167 -0.431 -0.024 -1.083 ----- RESID 44 (N): -1.239 0.090 0.471 -0.777 -0.556 0.167 RESID 45 (E): 0.332 0.045 -0.131 -0.004 -0.661 0.515 RESID 46 (N): -1.074 0.077 0.037 -0.831 0.484 -0.214 RESID 47 (G): 0.638 ----- -0.017 0.910 ----- 0.339 RESID 48 (I): 1.280 -0.432 0.458 -0.117 -1.271 0.025 RESID 49 (Y): 5.766 -0.341 -1.219 1.479 -2.791 -0.316 RESID 50 (S): 5.546 -0.037 -0.213 1.962 -1.129 1.653 RESID 51 (Q): -0.560 -0.199 -2.072 -0.229 3.639 1.866 RESID 52 (H): -1.964 0.029 -2.107 -2.752 3.452 0.779 RESID 53 (C): -6.953 -0.105 ----- -4.857 11.202 -1.177 RESID 54 (P): ----- 0.629 -1.662 1.230 -0.033 ----- RESID 55 (C): -2.393 -0.241 -1.022 -4.678 17.172 -0.234 RESID 56 (G): -5.367 ----- -2.307 -1.220 ----- 0.294 RESID 57 (E): -2.950 -0.526 0.962 2.421 0.539 0.092 RESID 58 (G): 3.217 ----- 0.599 0.050 ----- 0.596 RESID 59 (L): 1.256 0.318 -0.368 0.016 1.640 -0.011 RESID 60 (S): 0.147 0.135 0.400 -0.759 0.257 0.991 RESID 61 (C): 1.264 0.193 -1.979 -3.920 11.861 -0.025 RESID 62 (T): 6.449 -0.265 -0.779 1.246 0.667 -0.556 RESID 63 (K): -2.576 0.235 0.218 0.313 -0.860 -0.127 RESID 64 (V): 0.491 -0.045 1.544 0.487 0.431 0.729 RESID 65 (G): 0.663 ----- -0.137 -0.324 ----- 0.313 RESID 66 (E): 2.000 0.146 ----- -0.671 0.411 0.352 RESID 67 (P): ----- 0.584 0.038 -1.611 1.215 ----- RESID 68 (N): 4.851 -0.301 -0.805 1.140 0.499 0.228 RESID 69 (K): -5.785 -0.189 -0.827 1.182 -0.135 -0.270 RESID 70 (L): 2.689 0.527 2.157 -1.065 -0.326 -0.129 RESID 71 (R): -0.048 0.015 1.993 -0.366 0.809 0.030 RESID 72 (C): -0.338 0.379 1.575 -5.191 13.529 -0.140 RESID 73 (Q): 2.860 0.273 0.234 -0.179 1.044 0.979 RESID 74 (E): -5.572 0.034 0.114 0.028 0.607 0.272 RESID 75 (E): -2.272 0.062 -0.639 -0.089 -0.228 0.203 DATA CS_STAT_INFO N RMS: 3.305 ppm Count: 67 Average Difference: 0.313 +/- 3.315 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 83 Average Difference: -0.032 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 1.102 ppm Count: 64 Average Difference: 0.089 +/- 1.108 ppm DATA CS_STAT_INFO CA RMS: 1.812 ppm Count: 73 Average Difference: 0.380 +/- 1.784 ppm DATA CS_STAT_INFO CB RMS: 5.192 ppm Count: 65 Average Difference: -2.054 +/- 4.806 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 67 Average Difference: -0.208 +/- 0.573 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.677 121.677 123.973 -2.296 RESID 2 (V): HA 4.295 4.295 4.247 0.048 RESID 2 (V): C 174.704 174.704 174.671 0.033 RESID 2 (V): CA 62.162 62.162 62.205 -0.043 RESID 2 (V): CB 33.868 33.868 32.773 1.095 RESID 2 (V): H 8.624 8.624 8.838 -0.214 RESID 3 (T): N 119.822 119.822 123.968 -4.146 RESID 3 (T): HA 4.795 4.795 4.902 -0.107 RESID 3 (T): CA 61.046 61.046 61.592 -0.546 RESID 3 (T): CB 70.494 70.494 69.487 1.008 RESID 3 (T): H 8.231 8.231 8.557 -0.326 RESID 4 (C): N 122.836 122.836 123.877 -1.041 RESID 4 (C): HA 4.966 4.966 4.717 0.249 RESID 4 (C): C 175.697 175.697 175.483 0.214 RESID 4 (C): CA 52.870 52.870 57.843 -4.973 RESID 4 (C): CB 38.872 38.872 30.573 8.299 RESID 4 (C): H 8.892 8.892 9.091 -0.199 RESID 5 (G): N 118.846 118.846 111.732 7.114 RESID 5 (G): C 175.371 175.371 175.272 0.099 RESID 5 (G): CA 47.335 47.335 45.745 1.590 RESID 5 (G): H 9.717 9.717 8.928 0.789 RESID 6 (G): N 105.079 105.079 105.755 -0.676 RESID 6 (G): C 173.435 173.435 174.056 -0.621 RESID 6 (G): CA 44.893 44.893 45.407 -0.514 RESID 6 (G): H 8.486 8.486 8.611 -0.125 RESID 7 (K): N 119.945 119.945 119.985 -0.040 RESID 7 (K): HA 4.595 4.595 4.577 0.018 RESID 7 (K): C 174.892 174.892 175.134 -0.242 RESID 7 (K): CA 54.257 54.257 55.078 -0.821 RESID 7 (K): CB 34.235 34.235 35.380 -1.145 RESID 7 (K): H 7.443 7.443 7.872 -0.429 RESID 8 (Q): N 122.168 122.168 120.561 1.607 RESID 8 (Q): HA 4.425 4.425 4.837 -0.412 RESID 8 (Q): C 176.520 176.520 175.622 0.898 RESID 8 (Q): CA 55.891 55.891 56.585 -0.694 RESID 8 (Q): CB 29.176 29.176 30.061 -0.885 RESID 8 (Q): H 8.640 8.640 8.423 0.217 RESID 9 (C): N 124.437 124.437 121.614 2.823 RESID 9 (C): HA 4.948 4.948 4.855 0.093 RESID 9 (C): C 176.331 176.331 173.900 2.431 RESID 9 (C): CA 52.336 52.336 57.730 -5.394 RESID 9 (C): CB 36.773 36.773 31.389 5.384 RESID 9 (C): H 8.758 8.758 8.665 0.093 RESID 10 (K): N 122.375 122.375 121.085 1.290 RESID 10 (K): HA 4.419 4.419 4.522 -0.103 RESID 10 (K): CA 55.861 55.861 55.222 0.639 RESID 10 (K): CB 30.876 30.876 32.201 -1.325 RESID 10 (K): H 8.878 8.878 8.378 0.500 RESID 11 (P): HA 4.346 4.346 4.434 -0.088 RESID 11 (P): C 175.600 175.600 176.507 -0.907 RESID 11 (P): CA 64.060 64.060 63.338 0.722 RESID 11 (P): CB 32.059 32.059 32.188 -0.129 RESID 12 (N): N 116.452 116.452 113.178 3.274 RESID 12 (N): HA 4.375 4.375 4.391 -0.016 RESID 12 (N): C 174.843 174.843 173.440 1.403 RESID 12 (N): CA 54.064 54.064 54.529 -0.465 RESID 12 (N): CB 36.825 36.825 37.397 -0.572 RESID 12 (N): H 8.740 8.740 8.675 0.065 RESID 13 (S): N 114.112 114.112 110.928 3.184 RESID 13 (S): HA 5.534 5.534 5.224 0.310 RESID 13 (S): C 171.947 171.947 174.408 -2.461 RESID 13 (S): CA 58.262 58.262 56.872 1.390 RESID 13 (S): CB 67.397 67.397 65.506 1.891 RESID 13 (S): H 7.941 7.941 7.583 0.358 RESID 14 (C): N 120.894 120.894 120.633 0.261 RESID 14 (C): HA 5.126 5.126 4.816 0.310 RESID 14 (C): CA 56.032 56.032 57.202 -1.170 RESID 14 (C): CB 42.371 42.371 29.720 12.652 RESID 14 (C): H 9.868 9.868 8.017 1.851 RESID 15 (C): N 118.121 118.121 120.857 -2.736 RESID 15 (C): HA 5.528 5.528 5.227 0.301 RESID 15 (C): CB 38.295 38.295 26.820 11.475 RESID 15 (C): H 8.957 8.957 8.930 0.027 RESID 16 (V): N 120.961 120.961 117.931 3.030 RESID 16 (V): HA 4.854 4.854 5.095 -0.241 RESID 16 (V): C 175.555 175.555 173.970 1.585 RESID 16 (V): CA 58.847 58.847 59.977 -1.130 RESID 16 (V): CB 34.657 34.657 34.559 0.098 RESID 16 (V): H 8.926 8.926 8.409 0.517 RESID 17 (Q): N 121.824 121.824 124.936 -3.112 RESID 17 (Q): HA 4.150 4.150 4.492 -0.342 RESID 17 (Q): C 174.889 174.889 174.686 0.203 RESID 17 (Q): CA 56.677 56.677 55.416 1.262 RESID 17 (Q): CB 30.632 30.632 30.689 -0.057 RESID 17 (Q): H 8.310 8.310 8.428 -0.118 RESID 18 (N): N 120.596 120.596 123.204 -2.608 RESID 18 (N): HA 4.677 4.677 4.933 -0.256 RESID 18 (N): C 175.315 175.315 174.197 1.118 RESID 18 (N): CA 53.349 53.349 52.702 0.647 RESID 18 (N): CB 39.089 39.089 39.065 0.024 RESID 18 (N): H 8.668 8.668 8.664 0.004 RESID 19 (S): N 116.881 116.881 115.292 1.589 RESID 19 (S): HA 4.374 4.374 4.510 -0.136 RESID 19 (S): C 174.661 174.661 174.988 -0.327 RESID 19 (S): CA 58.809 58.809 57.992 0.817 RESID 19 (S): CB 63.800 63.800 63.658 0.142 RESID 19 (S): H 8.444 8.444 8.006 0.438 RESID 20 (H): N 120.164 120.164 124.762 -4.598 RESID 20 (H): HA 4.688 4.688 4.642 0.046 RESID 20 (H): C 175.089 175.089 175.330 -0.241 RESID 20 (H): CA 55.800 55.800 55.588 0.212 RESID 20 (H): CB 29.470 29.470 29.496 -0.026 RESID 20 (H): H 8.506 8.506 8.826 -0.320 RESID 21 (G): N 109.894 109.894 108.686 1.208 RESID 21 (G): C 174.060 174.060 174.926 -0.866 RESID 21 (G): CA 45.429 45.429 45.559 -0.129 RESID 21 (G): H 8.294 8.294 8.237 0.057 RESID 22 (K): N 120.838 120.838 120.670 0.168 RESID 22 (K): HA 4.308 4.308 4.338 -0.030 RESID 22 (K): C 177.137 177.137 177.642 -0.505 RESID 22 (K): CA 56.371 56.371 56.110 0.261 RESID 22 (K): CB 32.558 32.558 33.298 -0.740 RESID 22 (K): H 8.325 8.325 8.156 0.169 RESID 23 (G): N 110.032 110.032 107.363 2.669 RESID 23 (G): C 173.966 173.966 174.172 -0.206 RESID 23 (G): CA 45.213 45.213 44.839 0.374 RESID 23 (G): H 8.400 8.400 8.426 -0.026 RESID 24 (K): N 120.590 120.590 121.453 -0.863 RESID 24 (K): HA 4.360 4.360 4.539 -0.179 RESID 24 (K): C 176.125 176.125 175.000 1.125 RESID 24 (K): CA 56.047 56.047 55.285 0.762 RESID 24 (K): CB 32.997 32.997 32.994 0.003 RESID 24 (K): H 8.150 8.150 8.083 0.067 RESID 25 (D): N 121.857 121.857 125.816 -3.959 RESID 25 (D): HA 4.689 4.689 4.554 0.135 RESID 25 (D): C 175.782 175.782 175.449 0.333 RESID 25 (D): CA 54.024 54.024 54.963 -0.939 RESID 25 (D): CB 41.872 41.872 40.530 1.342 RESID 25 (D): H 8.348 8.348 8.652 -0.304 RESID 26 (S): N 116.768 116.768 118.893 -2.125 RESID 26 (S): HA 4.754 4.754 4.785 -0.031 RESID 26 (S): CA 56.681 56.681 55.422 1.258 RESID 26 (S): CB 63.435 63.435 63.972 -0.537 RESID 26 (S): H 8.332 8.332 7.796 0.536 RESID 27 (P): HA 4.758 4.758 4.833 -0.075 RESID 27 (P): C 175.545 175.545 176.040 -0.495 RESID 27 (P): CA 63.071 63.071 62.953 0.118 RESID 27 (P): CB 32.542 32.542 32.544 -0.002 RESID 28 (R): N 119.387 119.387 117.888 1.499 RESID 28 (R): HA 4.750 4.750 4.777 -0.027 RESID 28 (R): C 175.084 175.084 175.152 -0.068 RESID 28 (R): CA 54.233 54.233 54.689 -0.456 RESID 28 (R): CB 34.066 34.066 32.620 1.446 RESID 28 (R): H 8.981 8.981 8.665 0.316 RESID 29 (C): N 121.336 121.336 119.704 1.632 RESID 29 (C): HA 5.105 5.105 5.141 -0.036 RESID 29 (C): C 175.530 175.530 175.035 0.495 RESID 29 (C): CA 56.220 56.220 58.076 -1.856 RESID 29 (C): CB 41.115 41.115 26.517 14.598 RESID 29 (C): H 8.552 8.552 8.698 -0.146 RESID 30 (H): N 126.593 126.593 123.658 2.935 RESID 30 (H): HA 5.024 5.024 5.056 -0.032 RESID 30 (H): CA 54.056 54.056 53.981 0.075 RESID 30 (H): CB 34.719 34.719 32.593 2.127 RESID 30 (H): H 9.596 9.596 8.488 1.108 RESID 31 (P): HA 4.761 4.761 4.581 0.180 RESID 31 (P): C 177.727 177.727 176.337 1.390 RESID 31 (P): CA 63.070 63.070 62.674 0.396 RESID 31 (P): CB 32.474 32.474 33.111 -0.637 RESID 32 (L): N 119.176 119.176 120.997 -1.821 RESID 32 (L): HA 3.997 3.997 4.107 -0.110 RESID 32 (L): C 178.347 178.347 178.170 0.177 RESID 32 (L): CA 55.241 55.241 55.005 0.236 RESID 32 (L): CB 41.350 41.350 42.263 -0.913 RESID 32 (L): H 7.784 7.784 7.796 -0.012 RESID 33 (G): N 108.803 108.803 108.695 0.108 RESID 33 (G): C 174.236 174.236 172.822 1.414 RESID 33 (G): CA 47.661 47.661 44.755 2.906 RESID 33 (G): H 8.650 8.650 8.049 0.601 RESID 34 (K): N 122.519 122.519 118.508 4.011 RESID 34 (K): HA 4.321 4.321 5.202 -0.881 RESID 34 (K): C 175.600 175.600 175.255 0.345 RESID 34 (K): CA 54.155 54.155 54.324 -0.169 RESID 34 (K): CB 34.504 34.504 35.193 -0.689 RESID 34 (K): H 8.181 8.181 7.935 0.246 RESID 35 (L): N 120.853 120.853 120.816 0.037 RESID 35 (L): HA 3.413 3.413 4.260 -0.847 RESID 35 (L): C 176.480 176.480 176.717 -0.237 RESID 35 (L): CA 57.784 57.784 55.313 2.471 RESID 35 (L): CB 42.114 42.114 42.518 -0.404 RESID 35 (L): H 8.257 8.257 8.280 -0.023 RESID 36 (N): N 117.105 117.105 118.849 -1.744 RESID 36 (N): HA 4.224 4.224 4.255 -0.031 RESID 36 (N): C 174.567 174.567 173.537 1.030 RESID 36 (N): CA 55.874 55.874 54.954 0.920 RESID 36 (N): CB 37.437 37.437 36.166 1.271 RESID 36 (N): H 8.985 8.985 8.597 0.388 RESID 37 (N): N 118.952 118.952 116.457 2.495 RESID 37 (N): HA 4.906 4.906 5.092 -0.186 RESID 37 (N): CA 51.807 51.807 51.219 0.588 RESID 37 (N): CB 38.386 38.386 41.808 -3.422 RESID 37 (N): H 8.324 8.324 7.634 0.690 RESID 38 (P): HA 4.896 4.896 4.499 0.397 RESID 38 (P): C 174.716 174.716 175.592 -0.876 RESID 38 (P): CA 62.411 62.411 62.764 -0.353 RESID 38 (P): CB 31.320 31.320 31.080 0.240 RESID 39 (C): N 114.232 114.232 120.673 -6.441 RESID 39 (C): HA 4.964 4.964 4.891 0.073 RESID 39 (C): C 170.806 170.806 172.928 -2.122 RESID 39 (C): CA 53.759 53.759 56.735 -2.976 RESID 39 (C): CB 48.207 48.207 30.307 17.900 RESID 39 (C): H 7.165 7.165 7.913 -0.748 RESID 40 (E): N 117.461 117.461 120.005 -2.544 RESID 40 (E): HA 4.491 4.491 4.686 -0.195 RESID 40 (E): C 174.666 174.666 177.207 -2.541 RESID 40 (E): CA 54.967 54.967 54.815 0.152 RESID 40 (E): CB 34.744 34.744 32.431 2.313 RESID 40 (E): H 6.769 6.769 8.320 -1.551 RESID 41 (V): N 114.051 114.051 122.476 -8.425 RESID 41 (V): HA 4.286 4.286 3.922 0.364 RESID 41 (V): C 176.533 176.533 176.669 -0.136 RESID 41 (V): CA 63.021 63.021 65.146 -2.125 RESID 41 (V): CB 33.696 33.696 31.896 1.800 RESID 41 (V): H 8.412 8.412 8.581 -0.169 RESID 42 (E): N 119.921 119.921 116.697 3.224 RESID 42 (E): HA 5.101 5.101 4.780 0.321 RESID 42 (E): CA 53.084 53.084 53.150 -0.066 RESID 42 (E): CB 31.691 31.691 31.367 0.324 RESID 42 (E): H 7.953 7.953 7.992 -0.039 RESID 43 (P): HA 3.886 3.886 3.672 0.214 RESID 43 (P): C 175.662 175.662 176.124 -0.462 RESID 43 (P): CA 62.259 62.259 62.236 0.023 RESID 43 (P): CB 31.149 31.149 32.064 -0.915 RESID 44 (N): N 115.849 115.849 117.132 -1.283 RESID 44 (N): HA 4.619 4.619 4.507 0.112 RESID 44 (N): C 176.956 176.956 176.519 0.437 RESID 44 (N): CA 51.751 51.751 52.630 -0.879 RESID 44 (N): CB 37.966 37.966 38.502 -0.536 RESID 44 (N): H 8.075 8.075 7.902 0.173 RESID 45 (E): N 117.926 117.926 117.513 0.413 RESID 45 (E): HA 4.102 4.102 4.068 0.034 RESID 45 (E): C 176.477 176.477 176.452 0.025 RESID 45 (E): CA 58.802 58.802 58.770 0.032 RESID 45 (E): CB 28.686 28.686 29.351 -0.665 RESID 45 (E): H 9.216 9.216 8.690 0.526 RESID 46 (N): N 116.435 116.435 117.641 -1.206 RESID 46 (N): HA 4.880 4.880 4.805 0.075 RESID 46 (N): C 175.308 175.308 175.293 0.015 RESID 46 (N): CA 52.852 52.852 53.665 -0.813 RESID 46 (N): CB 39.520 39.520 38.942 0.578 RESID 46 (N): H 7.894 7.894 8.088 -0.194 RESID 47 (G): N 107.490 107.490 106.879 0.611 RESID 47 (G): C 172.910 172.910 172.502 0.408 RESID 47 (G): CA 45.912 45.912 45.082 0.830 RESID 47 (G): H 8.197 8.197 7.840 0.357 RESID 48 (I): N 120.052 120.052 118.068 1.984 RESID 48 (I): HA 4.077 4.077 4.747 -0.670 RESID 48 (I): C 175.172 175.172 174.873 0.299 RESID 48 (I): CA 59.968 59.968 59.816 0.152 RESID 48 (I): CB 38.918 38.918 40.259 -1.341 RESID 48 (I): H 7.396 7.396 7.387 0.009 RESID 49 (Y): N 129.078 129.078 123.360 5.718 RESID 49 (Y): HA 4.407 4.407 4.772 -0.365 RESID 49 (Y): C 174.986 174.986 176.265 -1.279 RESID 49 (Y): CA 59.733 59.733 58.085 1.648 RESID 49 (Y): CB 38.061 38.061 40.863 -2.802 RESID 49 (Y): H 8.852 8.852 9.153 -0.301 RESID 50 (S): N 119.729 119.729 114.713 5.016 RESID 50 (S): HA 4.516 4.516 4.529 -0.013 RESID 50 (S): C 174.953 174.953 175.171 -0.218 RESID 50 (S): CA 61.735 61.735 60.595 1.140 RESID 50 (S): CB 63.133 63.133 64.148 -1.015 RESID 50 (S): H 10.671 10.671 9.008 1.663 RESID 51 (Q): N 118.471 118.471 116.876 1.595 RESID 51 (Q): HA 4.010 4.010 4.222 -0.212 RESID 51 (Q): C 173.612 173.612 175.740 -2.128 RESID 51 (Q): CA 56.839 56.839 55.947 0.892 RESID 51 (Q): CB 32.892 32.892 30.007 2.885 RESID 51 (Q): H 10.268 10.268 8.196 2.072 RESID 52 (H): N 117.131 117.131 119.010 -1.879 RESID 52 (H): HA 4.616 4.616 4.639 -0.023 RESID 52 (H): C 172.078 172.078 174.263 -2.185 RESID 52 (H): CA 53.582 53.582 57.257 -3.675 RESID 52 (H): CB 34.138 34.138 30.954 3.184 RESID 52 (H): H 8.370 8.370 7.804 0.566 RESID 53 (C): N 112.231 112.231 118.441 -6.210 RESID 53 (C): HA 4.416 4.416 4.544 -0.128 RESID 53 (C): CA 51.710 51.710 56.436 -4.726 RESID 53 (C): CB 39.673 39.673 29.023 10.650 RESID 53 (C): H 7.636 7.636 8.722 -1.086 RESID 54 (P): HA 5.002 5.002 4.352 0.650 RESID 54 (P): C 174.863 174.863 176.625 -1.762 RESID 54 (P): CA 63.476 63.476 62.214 1.262 RESID 54 (P): CB 32.414 32.414 32.417 -0.003 RESID 55 (C): N 116.464 116.464 118.801 -2.337 RESID 55 (C): HA 4.154 4.154 4.401 -0.247 RESID 55 (C): C 175.032 175.032 176.141 -1.109 RESID 55 (C): CA 56.052 56.052 60.763 -4.711 RESID 55 (C): CB 43.487 43.487 26.317 17.170 RESID 55 (C): H 8.571 8.571 8.801 -0.230 RESID 56 (G): N 107.523 107.523 113.283 -5.760 RESID 56 (G): C 171.606 171.606 173.623 -2.017 RESID 56 (G): CA 44.069 44.069 45.226 -1.157 RESID 56 (G): H 8.812 8.812 8.484 0.328 RESID 57 (E): N 116.413 116.413 119.547 -3.134 RESID 57 (E): HA 3.978 3.978 4.457 -0.479 RESID 57 (E): C 177.505 177.505 176.362 1.143 RESID 57 (E): CA 57.907 57.907 55.486 2.421 RESID 57 (E): CB 29.787 29.787 29.339 0.448 RESID 57 (E): H 8.151 8.151 7.969 0.182 RESID 58 (G): N 111.817 111.817 108.652 3.165 RESID 58 (G): C 173.733 173.733 173.120 0.613 RESID 58 (G): CA 45.303 45.303 45.188 0.116 RESID 58 (G): H 8.888 8.888 8.246 0.642 RESID 59 (L): N 119.973 119.973 118.733 1.240 RESID 59 (L): HA 4.964 4.964 4.662 0.302 RESID 59 (L): C 175.593 175.593 175.967 -0.374 RESID 59 (L): CA 53.205 53.205 53.143 0.062 RESID 59 (L): CB 45.805 45.805 44.263 1.542 RESID 59 (L): H 7.649 7.649 7.678 -0.029 RESID 60 (S): N 114.284 114.284 114.867 -0.583 RESID 60 (S): HA 4.684 4.684 4.559 0.125 RESID 60 (S): C 174.283 174.283 173.859 0.424 RESID 60 (S): CA 56.657 56.657 56.928 -0.271 RESID 60 (S): CB 65.563 65.563 65.047 0.516 RESID 60 (S): H 9.224 9.224 8.325 0.899 RESID 61 (C): N 128.535 128.535 126.844 1.691 RESID 61 (C): HA 4.667 4.667 4.461 0.206 RESID 61 (C): C 173.159 173.159 175.172 -2.013 RESID 61 (C): CA 56.023 56.023 59.852 -3.829 RESID 61 (C): CB 36.957 36.957 25.295 11.662 RESID 61 (C): H 8.974 8.974 8.982 -0.008 RESID 62 (T): N 127.057 127.057 120.630 6.427 RESID 62 (T): HA 4.398 4.398 4.623 -0.225 RESID 62 (T): C 172.225 172.225 173.133 -0.908 RESID 62 (T): CA 61.913 61.913 60.734 1.179 RESID 62 (T): CB 71.935 71.935 71.156 0.779 RESID 62 (T): H 8.511 8.511 8.972 -0.461 RESID 63 (K): N 126.629 126.629 129.544 -2.915 RESID 63 (K): HA 4.653 4.653 4.165 0.488 RESID 63 (K): C 176.687 176.687 176.349 0.338 RESID 63 (K): CA 57.197 57.197 57.531 -0.334 RESID 63 (K): CB 31.865 31.865 32.420 -0.555 RESID 63 (K): H 8.703 8.703 8.856 -0.153 RESID 64 (V): N 121.648 121.648 122.837 -1.189 RESID 64 (V): HA 4.553 4.553 4.497 0.056 RESID 64 (V): C 175.765 175.765 175.620 0.145 RESID 64 (V): CA 60.679 60.679 61.607 -0.928 RESID 64 (V): CB 32.739 32.739 33.354 -0.615 RESID 64 (V): H 8.970 8.970 8.487 0.483 RESID 65 (G): N 109.277 109.277 109.543 -0.266 RESID 65 (G): C 171.482 171.482 172.330 -0.848 RESID 65 (G): CA 44.999 44.999 44.419 0.580 RESID 65 (G): H 7.676 7.676 7.557 0.119 RESID 66 (E): N 118.752 118.752 117.910 0.842 RESID 66 (E): HA 4.871 4.871 4.764 0.107 RESID 66 (E): CA 53.395 53.395 53.583 -0.188 RESID 66 (E): CB 30.503 30.503 29.875 0.628 RESID 66 (E): H 8.567 8.567 8.195 0.372 RESID 67 (P): HA 4.981 4.981 4.335 0.646 RESID 67 (P): C 176.621 176.621 176.983 -0.362 RESID 67 (P): CA 62.823 62.823 64.698 -1.875 RESID 67 (P): CB 33.399 33.399 32.292 1.107 RESID 68 (N): N 121.782 121.782 115.383 6.399 RESID 68 (N): HA 4.463 4.463 4.750 -0.287 RESID 68 (N): C 173.209 173.209 174.367 -1.158 RESID 68 (N): CA 54.001 54.001 52.127 1.875 RESID 68 (N): CB 38.618 38.618 38.148 0.470 RESID 68 (N): H 8.463 8.463 8.211 0.252 RESID 69 (K): N 120.130 120.130 122.842 -2.712 RESID 69 (K): HA 4.258 4.258 4.254 0.004 RESID 69 (K): C 174.142 174.142 174.664 -0.522 RESID 69 (K): CA 56.249 56.249 56.358 -0.109 RESID 69 (K): CB 32.283 32.283 31.274 1.009 RESID 69 (K): H 7.919 7.919 8.124 -0.205 RESID 70 (L): N 128.061 128.061 125.054 3.007 RESID 70 (L): HA 5.061 5.061 4.534 0.527 RESID 70 (L): C 178.321 178.321 176.537 1.784 RESID 70 (L): CA 53.932 53.932 55.145 -1.212 RESID 70 (L): CB 43.034 43.034 43.108 -0.074 RESID 70 (L): H 8.124 8.124 8.036 0.088 RESID 71 (R): N 122.594 122.594 119.510 3.084 RESID 71 (R): HA 5.014 5.014 4.920 0.094 RESID 71 (R): C 176.757 176.757 174.866 1.891 RESID 71 (R): CA 53.604 53.604 54.252 -0.648 RESID 71 (R): CB 35.827 35.827 34.948 0.879 RESID 71 (R): H 9.143 9.143 8.875 0.268 RESID 72 (C): N 119.113 119.113 120.225 -1.112 RESID 72 (C): HA 5.013 5.013 4.588 0.425 RESID 72 (C): C 175.776 175.776 174.156 1.620 RESID 72 (C): CA 54.978 54.978 60.428 -5.449 RESID 72 (C): CB 40.923 40.923 27.166 13.757 RESID 72 (C): H 8.512 8.512 8.476 0.036 RESID 73 (Q): N 125.642 125.642 123.376 2.266 RESID 73 (Q): HA 4.736 4.736 4.611 0.125 RESID 73 (Q): C 174.367 174.367 174.395 -0.028 RESID 73 (Q): CA 54.148 54.148 54.477 -0.329 RESID 73 (Q): CB 33.236 33.236 33.139 0.097 RESID 73 (Q): H 9.228 9.228 8.111 1.117 RESID 74 (E): N 121.726 121.726 125.936 -4.210 RESID 74 (E): HA 4.293 4.293 4.285 0.008 RESID 74 (E): C 176.630 176.630 176.383 0.247 RESID 74 (E): CA 57.708 57.708 56.962 0.746 RESID 74 (E): CB 30.034 30.034 29.061 0.973 RESID 74 (E): H 8.949 8.949 8.674 0.275 RESID 75 (E): N 123.739 123.739 126.211 -2.472 RESID 75 (E): HA 4.261 4.261 4.168 0.093 RESID 75 (E): C 175.368 175.368 176.192 -0.824 RESID 75 (E): CA 56.714 56.714 56.647 0.068 RESID 75 (E): CB 30.493 30.493 30.778 -0.285 RESID 75 (E): H 8.240 8.240 8.021 0.219 N HA C CA CB H RESID 3 (T): -4.146 -0.107 ----- -0.546 1.008 -0.326 RESID 4 (C): -1.041 0.249 0.214 -4.973 8.299 -0.199 RESID 5 (G): 7.114 ----- 0.099 1.590 ----- 0.789 RESID 6 (G): -0.676 ----- -0.621 -0.514 ----- -0.125 RESID 7 (K): -0.040 0.018 -0.242 -0.821 -1.145 -0.429 RESID 8 (Q): 1.607 -0.412 0.898 -0.694 -0.885 0.217 RESID 9 (C): 2.823 0.093 2.431 -5.394 5.384 0.093 RESID 10 (K): 1.290 -0.103 ----- 0.639 -1.325 0.500 RESID 11 (P): ----- -0.088 -0.907 0.722 -0.129 ----- RESID 12 (N): 3.274 -0.016 1.403 -0.465 -0.572 0.065 RESID 13 (S): 3.184 0.310 -2.461 1.390 1.891 0.358 RESID 14 (C): 0.261 0.310 ----- -1.170 12.652 1.851 RESID 15 (C): -2.736 0.301 ----- ----- 11.475 0.027 RESID 16 (V): 3.030 -0.241 1.585 -1.130 0.098 0.517 RESID 17 (Q): -3.112 -0.342 0.203 1.262 -0.057 -0.118 RESID 18 (N): -2.608 -0.256 1.118 0.647 0.024 0.004 RESID 19 (S): 1.589 -0.136 -0.327 0.817 0.142 0.438 RESID 20 (H): -4.598 0.046 -0.241 0.212 -0.026 -0.320 RESID 21 (G): 1.208 ----- -0.866 -0.129 ----- 0.057 RESID 22 (K): 0.168 -0.030 -0.505 0.261 -0.740 0.169 RESID 23 (G): 2.669 ----- -0.206 0.374 ----- -0.026 RESID 24 (K): -0.863 -0.179 1.125 0.762 0.003 0.067 RESID 25 (D): -3.959 0.135 0.333 -0.939 1.342 -0.304 RESID 26 (S): -2.125 -0.031 ----- 1.258 -0.537 0.536 RESID 27 (P): ----- -0.075 -0.495 0.118 -0.002 ----- RESID 28 (R): 1.499 -0.027 -0.068 -0.456 1.446 0.316 RESID 29 (C): 1.632 -0.036 0.495 -1.856 14.598 -0.146 RESID 30 (H): 2.935 -0.032 ----- 0.075 2.127 1.108 RESID 31 (P): ----- 0.180 1.390 0.396 -0.637 ----- RESID 32 (L): -1.821 -0.110 0.177 0.236 -0.913 -0.012 RESID 33 (G): 0.108 ----- 1.414 2.906 ----- 0.601 RESID 34 (K): 4.011 -0.881 0.345 -0.169 -0.689 0.246 RESID 35 (L): 0.037 -0.847 -0.237 2.471 -0.404 -0.023 RESID 36 (N): -1.744 -0.031 1.030 0.920 1.271 0.388 RESID 37 (N): 2.495 -0.186 ----- 0.588 -3.422 0.690 RESID 38 (P): ----- 0.397 -0.876 -0.353 0.240 ----- RESID 39 (C): -6.441 0.073 -2.122 -2.976 17.900 -0.748 RESID 40 (E): -2.544 -0.195 -2.541 0.152 2.313 -1.551 RESID 41 (V): -8.425 0.364 -0.136 -2.125 1.800 -0.169 RESID 42 (E): 3.224 0.321 ----- -0.066 0.324 -0.039 RESID 43 (P): ----- 0.214 -0.462 0.023 -0.915 ----- RESID 44 (N): -1.283 0.112 0.437 -0.879 -0.536 0.173 RESID 45 (E): 0.413 0.034 0.025 0.032 -0.665 0.526 RESID 46 (N): -1.206 0.075 0.015 -0.813 0.578 -0.194 RESID 47 (G): 0.611 ----- 0.408 0.830 ----- 0.357 RESID 48 (I): 1.984 -0.670 0.299 0.152 -1.341 0.009 RESID 49 (Y): 5.718 -0.365 -1.279 1.648 -2.802 -0.301 RESID 50 (S): 5.016 -0.013 -0.218 1.140 -1.015 1.663 RESID 51 (Q): 1.595 -0.212 -2.128 0.892 2.885 2.072 RESID 52 (H): -1.879 -0.023 -2.185 -3.675 3.184 0.566 RESID 53 (C): -6.210 -0.128 ----- -4.726 10.650 -1.086 RESID 54 (P): ----- 0.650 -1.762 1.262 -0.003 ----- RESID 55 (C): -2.337 -0.247 -1.109 -4.711 17.170 -0.230 RESID 56 (G): -5.760 ----- -2.017 -1.157 ----- 0.328 RESID 57 (E): -3.134 -0.479 1.143 2.421 0.448 0.182 RESID 58 (G): 3.165 ----- 0.613 0.116 ----- 0.642 RESID 59 (L): 1.240 0.302 -0.374 0.062 1.542 -0.029 RESID 60 (S): -0.583 0.125 0.424 -0.271 0.516 0.899 RESID 61 (C): 1.691 0.206 -2.013 -3.829 11.662 -0.008 RESID 62 (T): 6.427 -0.225 -0.908 1.179 0.779 -0.461 RESID 63 (K): -2.915 0.488 0.338 -0.334 -0.555 -0.153 RESID 64 (V): -1.189 0.056 0.145 -0.928 -0.615 0.483 RESID 65 (G): -0.266 ----- -0.848 0.580 ----- 0.119 RESID 66 (E): 0.842 0.107 ----- -0.188 0.628 0.372 RESID 67 (P): ----- 0.646 -0.362 -1.875 1.107 ----- RESID 68 (N): 6.399 -0.287 -1.158 1.875 0.470 0.252 RESID 69 (K): -2.712 0.004 -0.522 -0.109 1.009 -0.205 RESID 70 (L): 3.007 0.527 1.784 -1.212 -0.074 0.088 RESID 71 (R): 3.084 0.094 1.891 -0.648 0.879 0.268 RESID 72 (C): -1.112 0.425 1.620 -5.449 13.757 0.036 RESID 73 (Q): 2.266 0.125 -0.028 -0.329 0.097 1.117 RESID 74 (E): -4.210 0.008 0.247 0.746 0.973 0.275 RESID 75 (E): -2.472 0.093 -0.824 0.068 -0.285 0.219 DATA CS_STAT_INFO N RMS: 3.204 ppm Count: 67 Average Difference: -0.018 +/- 3.229 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 83 Average Difference: -0.038 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 1.115 ppm Count: 64 Average Difference: 0.115 +/- 1.118 ppm DATA CS_STAT_INFO CA RMS: 1.789 ppm Count: 73 Average Difference: 0.344 +/- 1.767 ppm DATA CS_STAT_INFO CB RMS: 5.173 ppm Count: 65 Average Difference: -2.053 +/- 4.785 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 67 Average Difference: -0.183 +/- 0.574 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.677 121.677 124.945 -3.268 RESID 2 (V): HA 4.295 4.295 4.301 -0.006 RESID 2 (V): C 174.704 174.704 175.502 -0.798 RESID 2 (V): CA 62.162 62.162 62.808 -0.646 RESID 2 (V): CB 33.868 33.868 32.758 1.111 RESID 2 (V): H 8.624 8.624 8.656 -0.032 RESID 3 (T): N 119.822 119.822 121.532 -1.710 RESID 3 (T): HA 4.795 4.795 4.915 -0.120 RESID 3 (T): CA 61.046 61.046 61.713 -0.667 RESID 3 (T): CB 70.494 70.494 70.217 0.277 RESID 3 (T): H 8.231 8.231 8.458 -0.227 RESID 4 (C): N 122.836 122.836 124.252 -1.416 RESID 4 (C): HA 4.966 4.966 4.728 0.238 RESID 4 (C): C 175.697 175.697 175.601 0.096 RESID 4 (C): CA 52.870 52.870 58.381 -5.511 RESID 4 (C): CB 38.872 38.872 29.983 8.889 RESID 4 (C): H 8.892 8.892 9.214 -0.322 RESID 5 (G): N 118.846 118.846 112.150 6.696 RESID 5 (G): C 175.371 175.371 174.837 0.534 RESID 5 (G): CA 47.335 47.335 45.625 1.710 RESID 5 (G): H 9.717 9.717 9.027 0.690 RESID 6 (G): N 105.079 105.079 105.285 -0.206 RESID 6 (G): C 173.435 173.435 174.413 -0.978 RESID 6 (G): CA 44.893 44.893 44.784 0.109 RESID 6 (G): H 8.486 8.486 8.363 0.123 RESID 7 (K): N 119.945 119.945 122.144 -2.199 RESID 7 (K): HA 4.595 4.595 4.564 0.031 RESID 7 (K): C 174.892 174.892 175.446 -0.554 RESID 7 (K): CA 54.257 54.257 55.481 -1.224 RESID 7 (K): CB 34.235 34.235 34.079 0.156 RESID 7 (K): H 7.443 7.443 7.719 -0.276 RESID 8 (Q): N 122.168 122.168 119.917 2.251 RESID 8 (Q): HA 4.425 4.425 4.892 -0.467 RESID 8 (Q): C 176.520 176.520 175.508 1.012 RESID 8 (Q): CA 55.891 55.891 56.056 -0.165 RESID 8 (Q): CB 29.176 29.176 30.529 -1.353 RESID 8 (Q): H 8.640 8.640 8.402 0.238 RESID 9 (C): N 124.437 124.437 121.972 2.465 RESID 9 (C): HA 4.948 4.948 4.862 0.086 RESID 9 (C): C 176.331 176.331 173.976 2.355 RESID 9 (C): CA 52.336 52.336 57.780 -5.444 RESID 9 (C): CB 36.773 36.773 31.354 5.419 RESID 9 (C): H 8.758 8.758 8.597 0.161 RESID 10 (K): N 122.375 122.375 121.115 1.260 RESID 10 (K): HA 4.419 4.419 4.402 0.017 RESID 10 (K): CA 55.861 55.861 55.678 0.183 RESID 10 (K): CB 30.876 30.876 32.225 -1.349 RESID 10 (K): H 8.878 8.878 8.396 0.482 RESID 11 (P): HA 4.346 4.346 4.389 -0.043 RESID 11 (P): C 175.600 175.600 176.776 -1.176 RESID 11 (P): CA 64.060 64.060 63.306 0.754 RESID 11 (P): CB 32.059 32.059 32.160 -0.101 RESID 12 (N): N 116.452 116.452 113.151 3.301 RESID 12 (N): HA 4.375 4.375 4.404 -0.029 RESID 12 (N): C 174.843 174.843 173.814 1.029 RESID 12 (N): CA 54.064 54.064 54.508 -0.444 RESID 12 (N): CB 36.825 36.825 37.881 -1.056 RESID 12 (N): H 8.740 8.740 8.747 -0.007 RESID 13 (S): N 114.112 114.112 111.372 2.740 RESID 13 (S): HA 5.534 5.534 5.276 0.258 RESID 13 (S): C 171.947 171.947 174.574 -2.627 RESID 13 (S): CA 58.262 58.262 56.868 1.394 RESID 13 (S): CB 67.397 67.397 64.993 2.404 RESID 13 (S): H 7.941 7.941 7.530 0.411 RESID 14 (C): N 120.894 120.894 120.208 0.686 RESID 14 (C): HA 5.126 5.126 4.807 0.319 RESID 14 (C): CA 56.032 56.032 56.906 -0.874 RESID 14 (C): CB 42.371 42.371 29.559 12.812 RESID 14 (C): H 9.868 9.868 8.013 1.855 RESID 15 (C): N 118.121 118.121 120.733 -2.612 RESID 15 (C): HA 5.528 5.528 5.377 0.151 RESID 15 (C): CB 38.295 38.295 26.733 11.562 RESID 15 (C): H 8.957 8.957 8.919 0.038 RESID 16 (V): N 120.961 120.961 117.539 3.422 RESID 16 (V): HA 4.854 4.854 4.979 -0.125 RESID 16 (V): C 175.555 175.555 174.178 1.377 RESID 16 (V): CA 58.847 58.847 59.901 -1.054 RESID 16 (V): CB 34.657 34.657 34.364 0.293 RESID 16 (V): H 8.926 8.926 8.742 0.184 RESID 17 (Q): N 121.824 121.824 126.032 -4.208 RESID 17 (Q): HA 4.150 4.150 4.481 -0.331 RESID 17 (Q): C 174.889 174.889 174.557 0.332 RESID 17 (Q): CA 56.677 56.677 55.129 1.548 RESID 17 (Q): CB 30.632 30.632 30.056 0.576 RESID 17 (Q): H 8.310 8.310 8.486 -0.176 RESID 18 (N): N 120.596 120.596 123.810 -3.214 RESID 18 (N): HA 4.677 4.677 4.876 -0.199 RESID 18 (N): C 175.315 175.315 174.294 1.021 RESID 18 (N): CA 53.349 53.349 52.830 0.519 RESID 18 (N): CB 39.089 39.089 39.402 -0.313 RESID 18 (N): H 8.668 8.668 8.693 -0.025 RESID 19 (S): N 116.881 116.881 114.303 2.578 RESID 19 (S): HA 4.374 4.374 4.479 -0.105 RESID 19 (S): C 174.661 174.661 174.434 0.227 RESID 19 (S): CA 58.809 58.809 58.206 0.603 RESID 19 (S): CB 63.800 63.800 64.071 -0.271 RESID 19 (S): H 8.444 8.444 7.843 0.601 RESID 20 (H): N 120.164 120.164 122.976 -2.812 RESID 20 (H): HA 4.688 4.688 4.646 0.042 RESID 20 (H): C 175.089 175.089 175.143 -0.054 RESID 20 (H): CA 55.800 55.800 56.050 -0.250 RESID 20 (H): CB 29.470 29.470 29.478 -0.008 RESID 20 (H): H 8.506 8.506 8.594 -0.088 RESID 21 (G): N 109.894 109.894 109.294 0.600 RESID 21 (G): C 174.060 174.060 174.980 -0.920 RESID 21 (G): CA 45.429 45.429 45.599 -0.170 RESID 21 (G): H 8.294 8.294 8.285 0.009 RESID 22 (K): N 120.838 120.838 119.590 1.248 RESID 22 (K): HA 4.308 4.308 4.312 -0.004 RESID 22 (K): C 177.137 177.137 177.707 -0.570 RESID 22 (K): CA 56.371 56.371 56.239 0.132 RESID 22 (K): CB 32.558 32.558 32.605 -0.047 RESID 22 (K): H 8.325 8.325 8.261 0.064 RESID 23 (G): N 110.032 110.032 106.083 3.949 RESID 23 (G): C 173.966 173.966 174.327 -0.361 RESID 23 (G): CA 45.213 45.213 44.705 0.508 RESID 23 (G): H 8.400 8.400 8.226 0.174 RESID 24 (K): N 120.590 120.590 121.382 -0.792 RESID 24 (K): HA 4.360 4.360 4.581 -0.221 RESID 24 (K): C 176.125 176.125 175.191 0.934 RESID 24 (K): CA 56.047 56.047 55.303 0.744 RESID 24 (K): CB 32.997 32.997 33.098 -0.101 RESID 24 (K): H 8.150 8.150 7.935 0.215 RESID 25 (D): N 121.857 121.857 126.411 -4.554 RESID 25 (D): HA 4.689 4.689 4.521 0.168 RESID 25 (D): C 175.782 175.782 175.447 0.335 RESID 25 (D): CA 54.024 54.024 54.741 -0.717 RESID 25 (D): CB 41.872 41.872 40.499 1.373 RESID 25 (D): H 8.348 8.348 8.671 -0.323 RESID 26 (S): N 116.768 116.768 118.210 -1.442 RESID 26 (S): HA 4.754 4.754 4.799 -0.045 RESID 26 (S): CA 56.681 56.681 54.927 1.754 RESID 26 (S): CB 63.435 63.435 64.233 -0.798 RESID 26 (S): H 8.332 8.332 7.866 0.466 RESID 27 (P): HA 4.758 4.758 4.864 -0.106 RESID 27 (P): C 175.545 175.545 176.267 -0.722 RESID 27 (P): CA 63.071 63.071 62.667 0.404 RESID 27 (P): CB 32.542 32.542 32.738 -0.196 RESID 28 (R): N 119.387 119.387 119.165 0.222 RESID 28 (R): HA 4.750 4.750 4.726 0.024 RESID 28 (R): C 175.084 175.084 174.953 0.131 RESID 28 (R): CA 54.233 54.233 54.035 0.198 RESID 28 (R): CB 34.066 34.066 34.453 -0.387 RESID 28 (R): H 8.981 8.981 8.798 0.183 RESID 29 (C): N 121.336 121.336 121.619 -0.283 RESID 29 (C): HA 5.105 5.105 5.227 -0.122 RESID 29 (C): C 175.530 175.530 175.276 0.254 RESID 29 (C): CA 56.220 56.220 57.948 -1.728 RESID 29 (C): CB 41.115 41.115 26.223 14.893 RESID 29 (C): H 8.552 8.552 8.770 -0.218 RESID 30 (H): N 126.593 126.593 125.574 1.019 RESID 30 (H): HA 5.024 5.024 5.033 -0.009 RESID 30 (H): CA 54.056 54.056 54.041 0.014 RESID 30 (H): CB 34.719 34.719 31.762 2.957 RESID 30 (H): H 9.596 9.596 8.586 1.010 RESID 31 (P): HA 4.761 4.761 4.554 0.207 RESID 31 (P): C 177.727 177.727 176.488 1.239 RESID 31 (P): CA 63.070 63.070 62.692 0.378 RESID 31 (P): CB 32.474 32.474 32.951 -0.477 RESID 32 (L): N 119.176 119.176 122.032 -2.856 RESID 32 (L): HA 3.997 3.997 4.014 -0.017 RESID 32 (L): C 178.347 178.347 177.693 0.654 RESID 32 (L): CA 55.241 55.241 55.559 -0.318 RESID 32 (L): CB 41.350 41.350 42.216 -0.866 RESID 32 (L): H 7.784 7.784 7.782 0.002 RESID 33 (G): N 108.803 108.803 109.549 -0.746 RESID 33 (G): C 174.236 174.236 172.921 1.315 RESID 33 (G): CA 47.661 47.661 44.580 3.081 RESID 33 (G): H 8.650 8.650 7.974 0.676 RESID 34 (K): N 122.519 122.519 120.705 1.814 RESID 34 (K): HA 4.321 4.321 5.043 -0.722 RESID 34 (K): C 175.600 175.600 175.586 0.014 RESID 34 (K): CA 54.155 54.155 54.627 -0.472 RESID 34 (K): CB 34.504 34.504 34.508 -0.004 RESID 34 (K): H 8.181 8.181 7.929 0.252 RESID 35 (L): N 120.853 120.853 120.475 0.378 RESID 35 (L): HA 3.413 3.413 4.192 -0.779 RESID 35 (L): C 176.480 176.480 177.181 -0.701 RESID 35 (L): CA 57.784 57.784 55.229 2.555 RESID 35 (L): CB 42.114 42.114 42.733 -0.619 RESID 35 (L): H 8.257 8.257 8.239 0.018 RESID 36 (N): N 117.105 117.105 118.059 -0.954 RESID 36 (N): HA 4.224 4.224 4.244 -0.020 RESID 36 (N): C 174.567 174.567 173.673 0.894 RESID 36 (N): CA 55.874 55.874 55.065 0.809 RESID 36 (N): CB 37.437 37.437 37.452 -0.015 RESID 36 (N): H 8.985 8.985 8.540 0.445 RESID 37 (N): N 118.952 118.952 117.058 1.894 RESID 37 (N): HA 4.906 4.906 5.225 -0.319 RESID 37 (N): CA 51.807 51.807 51.118 0.689 RESID 37 (N): CB 38.386 38.386 41.255 -2.869 RESID 37 (N): H 8.324 8.324 7.523 0.801 RESID 38 (P): HA 4.896 4.896 4.390 0.506 RESID 38 (P): C 174.716 174.716 175.465 -0.749 RESID 38 (P): CA 62.411 62.411 62.895 -0.485 RESID 38 (P): CB 31.320 31.320 31.148 0.172 RESID 39 (C): N 114.232 114.232 119.302 -5.070 RESID 39 (C): HA 4.964 4.964 4.929 0.035 RESID 39 (C): C 170.806 170.806 172.652 -1.846 RESID 39 (C): CA 53.759 53.759 56.447 -2.688 RESID 39 (C): CB 48.207 48.207 30.452 17.755 RESID 39 (C): H 7.165 7.165 7.867 -0.702 RESID 40 (E): N 117.461 117.461 119.262 -1.801 RESID 40 (E): HA 4.491 4.491 4.714 -0.223 RESID 40 (E): C 174.666 174.666 177.321 -2.655 RESID 40 (E): CA 54.967 54.967 54.375 0.592 RESID 40 (E): CB 34.744 34.744 32.516 2.228 RESID 40 (E): H 6.769 6.769 8.402 -1.633 RESID 41 (V): N 114.051 114.051 121.727 -7.676 RESID 41 (V): HA 4.286 4.286 3.951 0.335 RESID 41 (V): C 176.533 176.533 176.455 0.078 RESID 41 (V): CA 63.021 63.021 64.794 -1.773 RESID 41 (V): CB 33.696 33.696 31.910 1.786 RESID 41 (V): H 8.412 8.412 8.411 0.002 RESID 42 (E): N 119.921 119.921 116.822 3.099 RESID 42 (E): HA 5.101 5.101 4.752 0.349 RESID 42 (E): CA 53.084 53.084 53.205 -0.120 RESID 42 (E): CB 31.691 31.691 31.458 0.233 RESID 42 (E): H 7.953 7.953 8.002 -0.049 RESID 43 (P): HA 3.886 3.886 3.692 0.194 RESID 43 (P): C 175.662 175.662 176.143 -0.481 RESID 43 (P): CA 62.259 62.259 62.239 0.020 RESID 43 (P): CB 31.149 31.149 32.042 -0.893 RESID 44 (N): N 115.849 115.849 117.144 -1.295 RESID 44 (N): HA 4.619 4.619 4.490 0.129 RESID 44 (N): C 176.956 176.956 176.472 0.484 RESID 44 (N): CA 51.751 51.751 52.691 -0.940 RESID 44 (N): CB 37.966 37.966 38.485 -0.519 RESID 44 (N): H 8.075 8.075 7.887 0.188 RESID 45 (E): N 117.926 117.926 117.435 0.491 RESID 45 (E): HA 4.102 4.102 4.070 0.032 RESID 45 (E): C 176.477 176.477 176.537 -0.060 RESID 45 (E): CA 58.802 58.802 58.740 0.062 RESID 45 (E): CB 28.686 28.686 29.373 -0.687 RESID 45 (E): H 9.216 9.216 8.689 0.527 RESID 46 (N): N 116.435 116.435 117.560 -1.125 RESID 46 (N): HA 4.880 4.880 4.793 0.087 RESID 46 (N): C 175.308 175.308 175.295 0.013 RESID 46 (N): CA 52.852 52.852 53.655 -0.803 RESID 46 (N): CB 39.520 39.520 38.865 0.655 RESID 46 (N): H 7.894 7.894 8.095 -0.201 RESID 47 (G): N 107.490 107.490 106.829 0.661 RESID 47 (G): C 172.910 172.910 172.907 0.003 RESID 47 (G): CA 45.912 45.912 44.976 0.936 RESID 47 (G): H 8.197 8.197 7.838 0.359 RESID 48 (I): N 120.052 120.052 118.476 1.576 RESID 48 (I): HA 4.077 4.077 4.444 -0.367 RESID 48 (I): C 175.172 175.172 174.480 0.692 RESID 48 (I): CA 59.968 59.968 59.964 0.004 RESID 48 (I): CB 38.918 38.918 40.407 -1.488 RESID 48 (I): H 7.396 7.396 7.329 0.067 RESID 49 (Y): N 129.078 129.078 122.323 6.755 RESID 49 (Y): HA 4.407 4.407 4.719 -0.312 RESID 49 (Y): C 174.986 174.986 176.071 -1.085 RESID 49 (Y): CA 59.733 59.733 58.089 1.644 RESID 49 (Y): CB 38.061 38.061 40.795 -2.734 RESID 49 (Y): H 8.852 8.852 9.070 -0.218 RESID 50 (S): N 119.729 119.729 114.705 5.024 RESID 50 (S): HA 4.516 4.516 4.460 0.056 RESID 50 (S): C 174.953 174.953 175.045 -0.092 RESID 50 (S): CA 61.735 61.735 59.901 1.834 RESID 50 (S): CB 63.133 63.133 64.108 -0.975 RESID 50 (S): H 10.671 10.671 8.804 1.867 RESID 51 (Q): N 118.471 118.471 116.758 1.713 RESID 51 (Q): HA 4.010 4.010 4.259 -0.249 RESID 51 (Q): C 173.612 173.612 175.756 -2.144 RESID 51 (Q): CA 56.839 56.839 56.384 0.455 RESID 51 (Q): CB 32.892 32.892 29.635 3.257 RESID 51 (Q): H 10.268 10.268 7.916 2.352 RESID 52 (H): N 117.131 117.131 116.064 1.067 RESID 52 (H): HA 4.616 4.616 4.595 0.021 RESID 52 (H): C 172.078 172.078 174.337 -2.259 RESID 52 (H): CA 53.582 53.582 56.095 -2.513 RESID 52 (H): CB 34.138 34.138 30.826 3.312 RESID 52 (H): H 8.370 8.370 7.623 0.747 RESID 53 (C): N 112.231 112.231 118.895 -6.664 RESID 53 (C): HA 4.416 4.416 4.482 -0.066 RESID 53 (C): CA 51.710 51.710 56.593 -4.883 RESID 53 (C): CB 39.673 39.673 28.985 10.688 RESID 53 (C): H 7.636 7.636 8.826 -1.190 RESID 54 (P): HA 5.002 5.002 4.397 0.605 RESID 54 (P): C 174.863 174.863 176.606 -1.743 RESID 54 (P): CA 63.476 63.476 62.255 1.221 RESID 54 (P): CB 32.414 32.414 32.428 -0.014 RESID 55 (C): N 116.464 116.464 118.405 -1.941 RESID 55 (C): HA 4.154 4.154 4.397 -0.243 RESID 55 (C): C 175.032 175.032 176.100 -1.068 RESID 55 (C): CA 56.052 56.052 61.294 -5.242 RESID 55 (C): CB 43.487 43.487 26.105 17.382 RESID 55 (C): H 8.571 8.571 8.754 -0.183 RESID 56 (G): N 107.523 107.523 112.397 -4.874 RESID 56 (G): C 171.606 171.606 173.754 -2.148 RESID 56 (G): CA 44.069 44.069 45.511 -1.442 RESID 56 (G): H 8.812 8.812 8.692 0.120 RESID 57 (E): N 116.413 116.413 119.262 -2.849 RESID 57 (E): HA 3.978 3.978 4.496 -0.518 RESID 57 (E): C 177.505 177.505 176.421 1.084 RESID 57 (E): CA 57.907 57.907 55.604 2.303 RESID 57 (E): CB 29.787 29.787 29.445 0.342 RESID 57 (E): H 8.151 8.151 8.060 0.091 RESID 58 (G): N 111.817 111.817 108.588 3.229 RESID 58 (G): C 173.733 173.733 173.084 0.649 RESID 58 (G): CA 45.303 45.303 45.156 0.147 RESID 58 (G): H 8.888 8.888 8.229 0.659 RESID 59 (L): N 119.973 119.973 118.739 1.234 RESID 59 (L): HA 4.964 4.964 4.660 0.304 RESID 59 (L): C 175.593 175.593 175.897 -0.304 RESID 59 (L): CA 53.205 53.205 53.218 -0.013 RESID 59 (L): CB 45.805 45.805 44.288 1.518 RESID 59 (L): H 7.649 7.649 7.681 -0.032 RESID 60 (S): N 114.284 114.284 114.562 -0.278 RESID 60 (S): HA 4.684 4.684 4.576 0.108 RESID 60 (S): C 174.283 174.283 173.869 0.414 RESID 60 (S): CA 56.657 56.657 57.018 -0.361 RESID 60 (S): CB 65.563 65.563 65.230 0.334 RESID 60 (S): H 9.224 9.224 8.355 0.869 RESID 61 (C): N 128.535 128.535 127.451 1.084 RESID 61 (C): HA 4.667 4.667 4.524 0.143 RESID 61 (C): C 173.159 173.159 175.082 -1.923 RESID 61 (C): CA 56.023 56.023 59.690 -3.667 RESID 61 (C): CB 36.957 36.957 25.104 11.853 RESID 61 (C): H 8.974 8.974 9.023 -0.049 RESID 62 (T): N 127.057 127.057 121.470 5.587 RESID 62 (T): HA 4.398 4.398 4.591 -0.193 RESID 62 (T): C 172.225 172.225 173.584 -1.359 RESID 62 (T): CA 61.913 61.913 61.076 0.837 RESID 62 (T): CB 71.935 71.935 71.421 0.514 RESID 62 (T): H 8.511 8.511 9.074 -0.563 RESID 63 (K): N 126.629 126.629 129.565 -2.936 RESID 63 (K): HA 4.653 4.653 4.390 0.263 RESID 63 (K): C 176.687 176.687 176.400 0.287 RESID 63 (K): CA 57.197 57.197 56.901 0.296 RESID 63 (K): CB 31.865 31.865 32.470 -0.605 RESID 63 (K): H 8.703 8.703 8.855 -0.152 RESID 64 (V): N 121.648 121.648 121.780 -0.132 RESID 64 (V): HA 4.553 4.553 4.542 0.011 RESID 64 (V): C 175.765 175.765 175.695 0.070 RESID 64 (V): CA 60.679 60.679 61.282 -0.603 RESID 64 (V): CB 32.739 32.739 33.148 -0.409 RESID 64 (V): H 8.970 8.970 8.869 0.101 RESID 65 (G): N 109.277 109.277 108.916 0.361 RESID 65 (G): C 171.482 171.482 172.219 -0.737 RESID 65 (G): CA 44.999 44.999 44.471 0.528 RESID 65 (G): H 7.676 7.676 7.520 0.156 RESID 66 (E): N 118.752 118.752 117.810 0.942 RESID 66 (E): HA 4.871 4.871 4.803 0.068 RESID 66 (E): CA 53.395 53.395 54.094 -0.699 RESID 66 (E): CB 30.503 30.503 30.094 0.409 RESID 66 (E): H 8.567 8.567 8.381 0.186 RESID 67 (P): HA 4.981 4.981 4.311 0.670 RESID 67 (P): C 176.621 176.621 176.622 -0.001 RESID 67 (P): CA 62.823 62.823 64.260 -1.437 RESID 67 (P): CB 33.399 33.399 32.206 1.193 RESID 68 (N): N 121.782 121.782 116.862 4.920 RESID 68 (N): HA 4.463 4.463 4.776 -0.313 RESID 68 (N): C 173.209 173.209 174.139 -0.930 RESID 68 (N): CA 54.001 54.001 52.908 1.093 RESID 68 (N): CB 38.618 38.618 39.242 -0.624 RESID 68 (N): H 8.463 8.463 8.164 0.299 RESID 69 (K): N 120.130 120.130 124.383 -4.253 RESID 69 (K): HA 4.258 4.258 4.439 -0.181 RESID 69 (K): C 174.142 174.142 174.447 -0.305 RESID 69 (K): CA 56.249 56.249 55.381 0.868 RESID 69 (K): CB 32.283 32.283 31.768 0.515 RESID 69 (K): H 7.919 7.919 7.933 -0.014 RESID 70 (L): N 128.061 128.061 125.479 2.582 RESID 70 (L): HA 5.061 5.061 4.769 0.292 RESID 70 (L): C 178.321 178.321 176.458 1.863 RESID 70 (L): CA 53.932 53.932 54.835 -0.903 RESID 70 (L): CB 43.034 43.034 42.883 0.151 RESID 70 (L): H 8.124 8.124 7.817 0.307 RESID 71 (R): N 122.594 122.594 120.477 2.117 RESID 71 (R): HA 5.014 5.014 4.901 0.113 RESID 71 (R): C 176.757 176.757 174.828 1.929 RESID 71 (R): CA 53.604 53.604 54.012 -0.408 RESID 71 (R): CB 35.827 35.827 35.196 0.631 RESID 71 (R): H 9.143 9.143 9.137 0.006 RESID 72 (C): N 119.113 119.113 120.239 -1.126 RESID 72 (C): HA 5.013 5.013 4.637 0.376 RESID 72 (C): C 175.776 175.776 174.112 1.664 RESID 72 (C): CA 54.978 54.978 60.479 -5.501 RESID 72 (C): CB 40.923 40.923 26.654 14.269 RESID 72 (C): H 8.512 8.512 8.382 0.130 RESID 73 (Q): N 125.642 125.642 123.922 1.720 RESID 73 (Q): HA 4.736 4.736 4.502 0.234 RESID 73 (Q): C 174.367 174.367 174.216 0.151 RESID 73 (Q): CA 54.148 54.148 54.117 0.031 RESID 73 (Q): CB 33.236 33.236 32.434 0.801 RESID 73 (Q): H 9.228 9.228 8.194 1.034 RESID 74 (E): N 121.726 121.726 127.395 -5.669 RESID 74 (E): HA 4.293 4.293 4.261 0.032 RESID 74 (E): C 176.630 176.630 176.456 0.174 RESID 74 (E): CA 57.708 57.708 57.695 0.013 RESID 74 (E): CB 30.034 30.034 29.489 0.545 RESID 74 (E): H 8.949 8.949 8.714 0.235 RESID 75 (E): N 123.739 123.739 126.313 -2.574 RESID 75 (E): HA 4.261 4.261 4.216 0.045 RESID 75 (E): C 175.368 175.368 176.501 -1.133 RESID 75 (E): CA 56.714 56.714 56.446 0.268 RESID 75 (E): CB 30.493 30.493 30.817 -0.324 RESID 75 (E): H 8.240 8.240 7.980 0.260 N HA C CA CB H RESID 3 (T): -1.710 -0.120 ----- -0.667 0.277 -0.227 RESID 4 (C): -1.416 0.238 0.096 -5.511 8.889 -0.322 RESID 5 (G): 6.696 ----- 0.534 1.710 ----- 0.690 RESID 6 (G): -0.206 ----- -0.978 0.109 ----- 0.123 RESID 7 (K): -2.199 0.031 -0.554 -1.224 0.156 -0.276 RESID 8 (Q): 2.251 -0.467 1.012 -0.165 -1.353 0.238 RESID 9 (C): 2.465 0.086 2.355 -5.444 5.419 0.161 RESID 10 (K): 1.260 0.017 ----- 0.183 -1.349 0.482 RESID 11 (P): ----- -0.043 -1.176 0.754 -0.101 ----- RESID 12 (N): 3.301 -0.029 1.029 -0.444 -1.056 -0.007 RESID 13 (S): 2.740 0.258 -2.627 1.394 2.404 0.411 RESID 14 (C): 0.686 0.319 ----- -0.874 12.812 1.855 RESID 15 (C): -2.612 0.151 ----- ----- 11.562 0.038 RESID 16 (V): 3.422 -0.125 1.377 -1.054 0.293 0.184 RESID 17 (Q): -4.208 -0.331 0.332 1.548 0.576 -0.176 RESID 18 (N): -3.214 -0.199 1.021 0.519 -0.313 -0.025 RESID 19 (S): 2.578 -0.105 0.227 0.603 -0.271 0.601 RESID 20 (H): -2.812 0.042 -0.054 -0.250 -0.008 -0.088 RESID 21 (G): 0.600 ----- -0.920 -0.170 ----- 0.009 RESID 22 (K): 1.248 -0.004 -0.570 0.132 -0.047 0.064 RESID 23 (G): 3.949 ----- -0.361 0.508 ----- 0.174 RESID 24 (K): -0.792 -0.221 0.934 0.744 -0.101 0.215 RESID 25 (D): -4.554 0.168 0.335 -0.717 1.373 -0.323 RESID 26 (S): -1.442 -0.045 ----- 1.754 -0.798 0.466 RESID 27 (P): ----- -0.106 -0.722 0.404 -0.196 ----- RESID 28 (R): 0.222 0.024 0.131 0.198 -0.387 0.183 RESID 29 (C): -0.283 -0.122 0.254 -1.728 14.893 -0.218 RESID 30 (H): 1.019 -0.009 ----- 0.014 2.957 1.010 RESID 31 (P): ----- 0.207 1.239 0.378 -0.477 ----- RESID 32 (L): -2.856 -0.017 0.654 -0.318 -0.866 0.002 RESID 33 (G): -0.746 ----- 1.315 3.081 ----- 0.676 RESID 34 (K): 1.814 -0.722 0.014 -0.472 -0.004 0.252 RESID 35 (L): 0.378 -0.779 -0.701 2.555 -0.619 0.018 RESID 36 (N): -0.954 -0.020 0.894 0.809 -0.015 0.445 RESID 37 (N): 1.894 -0.319 ----- 0.689 -2.869 0.801 RESID 38 (P): ----- 0.506 -0.749 -0.485 0.172 ----- RESID 39 (C): -5.070 0.035 -1.846 -2.688 17.755 -0.702 RESID 40 (E): -1.801 -0.223 -2.655 0.592 2.228 -1.633 RESID 41 (V): -7.676 0.335 0.078 -1.773 1.786 0.002 RESID 42 (E): 3.099 0.349 ----- -0.120 0.233 -0.049 RESID 43 (P): ----- 0.194 -0.481 0.020 -0.893 ----- RESID 44 (N): -1.295 0.129 0.484 -0.940 -0.519 0.188 RESID 45 (E): 0.491 0.032 -0.060 0.062 -0.687 0.527 RESID 46 (N): -1.125 0.087 0.013 -0.803 0.655 -0.201 RESID 47 (G): 0.661 ----- 0.003 0.936 ----- 0.359 RESID 48 (I): 1.576 -0.367 0.692 0.004 -1.488 0.067 RESID 49 (Y): 6.755 -0.312 -1.085 1.644 -2.734 -0.218 RESID 50 (S): 5.024 0.056 -0.092 1.834 -0.975 1.867 RESID 51 (Q): 1.713 -0.249 -2.144 0.455 3.257 2.352 RESID 52 (H): 1.067 0.021 -2.259 -2.513 3.312 0.747 RESID 53 (C): -6.664 -0.066 ----- -4.883 10.688 -1.190 RESID 54 (P): ----- 0.605 -1.743 1.221 -0.014 ----- RESID 55 (C): -1.941 -0.243 -1.068 -5.242 17.382 -0.183 RESID 56 (G): -4.874 ----- -2.148 -1.442 ----- 0.120 RESID 57 (E): -2.849 -0.518 1.084 2.303 0.342 0.091 RESID 58 (G): 3.229 ----- 0.649 0.147 ----- 0.659 RESID 59 (L): 1.234 0.304 -0.304 -0.013 1.518 -0.032 RESID 60 (S): -0.278 0.108 0.414 -0.361 0.334 0.869 RESID 61 (C): 1.084 0.143 -1.923 -3.667 11.853 -0.049 RESID 62 (T): 5.587 -0.193 -1.359 0.837 0.514 -0.563 RESID 63 (K): -2.936 0.263 0.287 0.296 -0.605 -0.152 RESID 64 (V): -0.132 0.011 0.070 -0.603 -0.409 0.101 RESID 65 (G): 0.361 ----- -0.737 0.528 ----- 0.156 RESID 66 (E): 0.942 0.068 ----- -0.699 0.409 0.186 RESID 67 (P): ----- 0.670 -0.001 -1.437 1.193 ----- RESID 68 (N): 4.920 -0.313 -0.930 1.093 -0.624 0.299 RESID 69 (K): -4.253 -0.181 -0.305 0.868 0.515 -0.014 RESID 70 (L): 2.582 0.292 1.863 -0.903 0.151 0.307 RESID 71 (R): 2.117 0.113 1.929 -0.408 0.631 0.006 RESID 72 (C): -1.126 0.376 1.664 -5.501 14.269 0.130 RESID 73 (Q): 1.720 0.234 0.151 0.031 0.801 1.034 RESID 74 (E): -5.669 0.032 0.174 0.013 0.545 0.235 RESID 75 (E): -2.574 0.045 -1.133 0.268 -0.324 0.260 DATA CS_STAT_INFO N RMS: 3.056 ppm Count: 67 Average Difference: 0.043 +/- 3.079 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 83 Average Difference: -0.032 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 1.125 ppm Count: 64 Average Difference: 0.143 +/- 1.125 ppm DATA CS_STAT_INFO CA RMS: 1.795 ppm Count: 73 Average Difference: 0.314 +/- 1.780 ppm DATA CS_STAT_INFO CB RMS: 5.243 ppm Count: 65 Average Difference: -2.049 +/- 4.864 ppm DATA CS_STAT_INFO HN RMS: 0.619 ppm Count: 67 Average Difference: -0.194 +/- 0.593 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.677 121.677 125.124 -3.447 RESID 2 (V): HA 4.295 4.295 4.197 0.098 RESID 2 (V): C 174.704 174.704 174.559 0.145 RESID 2 (V): CA 62.162 62.162 62.922 -0.760 RESID 2 (V): CB 33.868 33.868 32.684 1.184 RESID 2 (V): H 8.624 8.624 8.948 -0.324 RESID 3 (T): N 119.822 119.822 122.518 -2.696 RESID 3 (T): HA 4.795 4.795 5.104 -0.309 RESID 3 (T): CA 61.046 61.046 61.795 -0.749 RESID 3 (T): CB 70.494 70.494 69.275 1.219 RESID 3 (T): H 8.231 8.231 8.394 -0.163 RESID 4 (C): N 122.836 122.836 124.621 -1.785 RESID 4 (C): HA 4.966 4.966 4.815 0.151 RESID 4 (C): C 175.697 175.697 175.407 0.290 RESID 4 (C): CA 52.870 52.870 58.925 -6.055 RESID 4 (C): CB 38.872 38.872 30.773 8.099 RESID 4 (C): H 8.892 8.892 8.616 0.276 RESID 5 (G): N 118.846 118.846 111.606 7.240 RESID 5 (G): C 175.371 175.371 174.710 0.661 RESID 5 (G): CA 47.335 47.335 45.544 1.791 RESID 5 (G): H 9.717 9.717 8.957 0.760 RESID 6 (G): N 105.079 105.079 104.635 0.444 RESID 6 (G): C 173.435 173.435 173.748 -0.313 RESID 6 (G): CA 44.893 44.893 44.823 0.070 RESID 6 (G): H 8.486 8.486 8.561 -0.075 RESID 7 (K): N 119.945 119.945 118.753 1.192 RESID 7 (K): HA 4.595 4.595 4.578 0.017 RESID 7 (K): C 174.892 174.892 174.619 0.273 RESID 7 (K): CA 54.257 54.257 55.126 -0.869 RESID 7 (K): CB 34.235 34.235 36.062 -1.827 RESID 7 (K): H 7.443 7.443 7.487 -0.044 RESID 8 (Q): N 122.168 122.168 119.842 2.326 RESID 8 (Q): HA 4.425 4.425 5.052 -0.627 RESID 8 (Q): C 176.520 176.520 175.560 0.960 RESID 8 (Q): CA 55.891 55.891 55.353 0.538 RESID 8 (Q): CB 29.176 29.176 30.993 -1.817 RESID 8 (Q): H 8.640 8.640 8.479 0.161 RESID 9 (C): N 124.437 124.437 120.921 3.516 RESID 9 (C): HA 4.948 4.948 4.759 0.189 RESID 9 (C): C 176.331 176.331 173.537 2.794 RESID 9 (C): CA 52.336 52.336 58.170 -5.834 RESID 9 (C): CB 36.773 36.773 30.789 5.984 RESID 9 (C): H 8.758 8.758 8.498 0.260 RESID 10 (K): N 122.375 122.375 121.489 0.886 RESID 10 (K): HA 4.419 4.419 4.405 0.014 RESID 10 (K): CA 55.861 55.861 55.356 0.505 RESID 10 (K): CB 30.876 30.876 31.967 -1.091 RESID 10 (K): H 8.878 8.878 8.370 0.508 RESID 11 (P): HA 4.346 4.346 4.369 -0.023 RESID 11 (P): C 175.600 175.600 176.622 -1.022 RESID 11 (P): CA 64.060 64.060 63.020 1.040 RESID 11 (P): CB 32.059 32.059 32.280 -0.221 RESID 12 (N): N 116.452 116.452 113.592 2.860 RESID 12 (N): HA 4.375 4.375 4.379 -0.004 RESID 12 (N): C 174.843 174.843 173.672 1.171 RESID 12 (N): CA 54.064 54.064 54.533 -0.469 RESID 12 (N): CB 36.825 36.825 37.837 -1.012 RESID 12 (N): H 8.740 8.740 8.784 -0.044 RESID 13 (S): N 114.112 114.112 110.690 3.422 RESID 13 (S): HA 5.534 5.534 5.299 0.235 RESID 13 (S): C 171.947 171.947 174.388 -2.441 RESID 13 (S): CA 58.262 58.262 56.796 1.466 RESID 13 (S): CB 67.397 67.397 65.440 1.957 RESID 13 (S): H 7.941 7.941 7.530 0.411 RESID 14 (C): N 120.894 120.894 120.493 0.401 RESID 14 (C): HA 5.126 5.126 4.823 0.303 RESID 14 (C): CA 56.032 56.032 57.059 -1.027 RESID 14 (C): CB 42.371 42.371 30.093 12.278 RESID 14 (C): H 9.868 9.868 7.984 1.884 RESID 15 (C): N 118.121 118.121 120.628 -2.507 RESID 15 (C): HA 5.528 5.528 5.296 0.232 RESID 15 (C): CB 38.295 38.295 26.650 11.645 RESID 15 (C): H 8.957 8.957 8.980 -0.023 RESID 16 (V): N 120.961 120.961 117.732 3.229 RESID 16 (V): HA 4.854 4.854 4.801 0.053 RESID 16 (V): C 175.555 175.555 174.716 0.839 RESID 16 (V): CA 58.847 58.847 60.514 -1.667 RESID 16 (V): CB 34.657 34.657 34.763 -0.106 RESID 16 (V): H 8.926 8.926 8.783 0.143 RESID 17 (Q): N 121.824 121.824 126.085 -4.261 RESID 17 (Q): HA 4.150 4.150 4.285 -0.135 RESID 17 (Q): C 174.889 174.889 174.696 0.193 RESID 17 (Q): CA 56.677 56.677 55.240 1.437 RESID 17 (Q): CB 30.632 30.632 29.277 1.355 RESID 17 (Q): H 8.310 8.310 8.066 0.244 RESID 18 (N): N 120.596 120.596 125.344 -4.748 RESID 18 (N): HA 4.677 4.677 4.886 -0.209 RESID 18 (N): C 175.315 175.315 174.598 0.717 RESID 18 (N): CA 53.349 53.349 52.847 0.502 RESID 18 (N): CB 39.089 39.089 39.676 -0.587 RESID 18 (N): H 8.668 8.668 8.426 0.242 RESID 19 (S): N 116.881 116.881 116.612 0.269 RESID 19 (S): HA 4.374 4.374 4.732 -0.358 RESID 19 (S): C 174.661 174.661 173.946 0.715 RESID 19 (S): CA 58.809 58.809 57.296 1.513 RESID 19 (S): CB 63.800 63.800 64.924 -1.124 RESID 19 (S): H 8.444 8.444 8.149 0.295 RESID 20 (H): N 120.164 120.164 121.795 -1.631 RESID 20 (H): HA 4.688 4.688 4.723 -0.035 RESID 20 (H): C 175.089 175.089 175.583 -0.494 RESID 20 (H): CA 55.800 55.800 55.991 -0.191 RESID 20 (H): CB 29.470 29.470 30.351 -0.881 RESID 20 (H): H 8.506 8.506 8.513 -0.007 RESID 21 (G): N 109.894 109.894 109.005 0.889 RESID 21 (G): C 174.060 174.060 174.636 -0.576 RESID 21 (G): CA 45.429 45.429 45.480 -0.050 RESID 21 (G): H 8.294 8.294 8.531 -0.237 RESID 22 (K): N 120.838 120.838 120.010 0.828 RESID 22 (K): HA 4.308 4.308 4.398 -0.090 RESID 22 (K): C 177.137 177.137 177.351 -0.214 RESID 22 (K): CA 56.371 56.371 56.368 0.003 RESID 22 (K): CB 32.558 32.558 32.837 -0.279 RESID 22 (K): H 8.325 8.325 8.386 -0.061 RESID 23 (G): N 110.032 110.032 107.975 2.057 RESID 23 (G): C 173.966 173.966 173.873 0.093 RESID 23 (G): CA 45.213 45.213 44.831 0.382 RESID 23 (G): H 8.400 8.400 8.066 0.334 RESID 24 (K): N 120.590 120.590 122.003 -1.413 RESID 24 (K): HA 4.360 4.360 4.551 -0.191 RESID 24 (K): C 176.125 176.125 175.087 1.038 RESID 24 (K): CA 56.047 56.047 55.323 0.724 RESID 24 (K): CB 32.997 32.997 33.158 -0.161 RESID 24 (K): H 8.150 8.150 7.945 0.205 RESID 25 (D): N 121.857 121.857 123.661 -1.804 RESID 25 (D): HA 4.689 4.689 4.421 0.268 RESID 25 (D): C 175.782 175.782 175.794 -0.012 RESID 25 (D): CA 54.024 54.024 54.956 -0.932 RESID 25 (D): CB 41.872 41.872 40.669 1.202 RESID 25 (D): H 8.348 8.348 8.610 -0.262 RESID 26 (S): N 116.768 116.768 118.394 -1.626 RESID 26 (S): HA 4.754 4.754 4.806 -0.051 RESID 26 (S): CA 56.681 56.681 55.519 1.162 RESID 26 (S): CB 63.435 63.435 65.044 -1.609 RESID 26 (S): H 8.332 8.332 8.044 0.288 RESID 27 (P): HA 4.758 4.758 4.613 0.145 RESID 27 (P): C 175.545 175.545 176.493 -0.948 RESID 27 (P): CA 63.071 63.071 62.718 0.353 RESID 27 (P): CB 32.542 32.542 32.521 0.021 RESID 28 (R): N 119.387 119.387 118.685 0.702 RESID 28 (R): HA 4.750 4.750 4.741 0.009 RESID 28 (R): C 175.084 175.084 175.078 0.006 RESID 28 (R): CA 54.233 54.233 54.032 0.201 RESID 28 (R): CB 34.066 34.066 35.069 -1.003 RESID 28 (R): H 8.981 8.981 8.866 0.115 RESID 29 (C): N 121.336 121.336 119.391 1.945 RESID 29 (C): HA 5.105 5.105 5.284 -0.179 RESID 29 (C): C 175.530 175.530 175.264 0.266 RESID 29 (C): CA 56.220 56.220 57.892 -1.672 RESID 29 (C): CB 41.115 41.115 26.958 14.157 RESID 29 (C): H 8.552 8.552 8.668 -0.116 RESID 30 (H): N 126.593 126.593 124.762 1.831 RESID 30 (H): HA 5.024 5.024 5.039 -0.015 RESID 30 (H): CA 54.056 54.056 53.870 0.186 RESID 30 (H): CB 34.719 34.719 32.124 2.595 RESID 30 (H): H 9.596 9.596 8.556 1.040 RESID 31 (P): HA 4.761 4.761 4.554 0.207 RESID 31 (P): C 177.727 177.727 176.406 1.321 RESID 31 (P): CA 63.070 63.070 62.648 0.422 RESID 31 (P): CB 32.474 32.474 32.964 -0.490 RESID 32 (L): N 119.176 119.176 121.665 -2.489 RESID 32 (L): HA 3.997 3.997 4.046 -0.049 RESID 32 (L): C 178.347 178.347 178.256 0.091 RESID 32 (L): CA 55.241 55.241 55.235 0.006 RESID 32 (L): CB 41.350 41.350 42.078 -0.728 RESID 32 (L): H 7.784 7.784 7.855 -0.071 RESID 33 (G): N 108.803 108.803 109.369 -0.566 RESID 33 (G): C 174.236 174.236 172.945 1.291 RESID 33 (G): CA 47.661 47.661 44.795 2.866 RESID 33 (G): H 8.650 8.650 8.060 0.590 RESID 34 (K): N 122.519 122.519 119.298 3.221 RESID 34 (K): HA 4.321 4.321 5.179 -0.858 RESID 34 (K): C 175.600 175.600 175.407 0.193 RESID 34 (K): CA 54.155 54.155 54.475 -0.320 RESID 34 (K): CB 34.504 34.504 34.864 -0.360 RESID 34 (K): H 8.181 8.181 7.970 0.211 RESID 35 (L): N 120.853 120.853 120.615 0.238 RESID 35 (L): HA 3.413 3.413 4.290 -0.877 RESID 35 (L): C 176.480 176.480 176.835 -0.355 RESID 35 (L): CA 57.784 57.784 55.215 2.569 RESID 35 (L): CB 42.114 42.114 42.619 -0.505 RESID 35 (L): H 8.257 8.257 8.238 0.019 RESID 36 (N): N 117.105 117.105 118.808 -1.703 RESID 36 (N): HA 4.224 4.224 4.275 -0.051 RESID 36 (N): C 174.567 174.567 173.594 0.973 RESID 36 (N): CA 55.874 55.874 54.983 0.891 RESID 36 (N): CB 37.437 37.437 36.466 0.971 RESID 36 (N): H 8.985 8.985 8.584 0.401 RESID 37 (N): N 118.952 118.952 116.096 2.856 RESID 37 (N): HA 4.906 4.906 5.132 -0.226 RESID 37 (N): CA 51.807 51.807 51.239 0.569 RESID 37 (N): CB 38.386 38.386 41.896 -3.510 RESID 37 (N): H 8.324 8.324 7.668 0.656 RESID 38 (P): HA 4.896 4.896 4.542 0.354 RESID 38 (P): C 174.716 174.716 175.580 -0.864 RESID 38 (P): CA 62.411 62.411 62.837 -0.426 RESID 38 (P): CB 31.320 31.320 31.032 0.288 RESID 39 (C): N 114.232 114.232 120.403 -6.171 RESID 39 (C): HA 4.964 4.964 4.979 -0.015 RESID 39 (C): C 170.806 170.806 173.220 -2.414 RESID 39 (C): CA 53.759 53.759 56.233 -2.474 RESID 39 (C): CB 48.207 48.207 30.704 17.503 RESID 39 (C): H 7.165 7.165 7.852 -0.687 RESID 40 (E): N 117.461 117.461 120.898 -3.437 RESID 40 (E): HA 4.491 4.491 4.658 -0.167 RESID 40 (E): C 174.666 174.666 176.902 -2.236 RESID 40 (E): CA 54.967 54.967 54.839 0.128 RESID 40 (E): CB 34.744 34.744 32.370 2.374 RESID 40 (E): H 6.769 6.769 8.274 -1.505 RESID 41 (V): N 114.051 114.051 125.001 -10.950 RESID 41 (V): HA 4.286 4.286 3.878 0.408 RESID 41 (V): C 176.533 176.533 176.539 -0.006 RESID 41 (V): CA 63.021 63.021 65.489 -2.468 RESID 41 (V): CB 33.696 33.696 32.012 1.684 RESID 41 (V): H 8.412 8.412 8.763 -0.351 RESID 42 (E): N 119.921 119.921 116.441 3.480 RESID 42 (E): HA 5.101 5.101 4.753 0.348 RESID 42 (E): CA 53.084 53.084 53.376 -0.292 RESID 42 (E): CB 31.691 31.691 31.452 0.239 RESID 42 (E): H 7.953 7.953 7.992 -0.039 RESID 43 (P): HA 3.886 3.886 3.713 0.173 RESID 43 (P): C 175.662 175.662 176.034 -0.372 RESID 43 (P): CA 62.259 62.259 62.299 -0.040 RESID 43 (P): CB 31.149 31.149 32.128 -0.979 RESID 44 (N): N 115.849 115.849 117.187 -1.338 RESID 44 (N): HA 4.619 4.619 4.560 0.059 RESID 44 (N): C 176.956 176.956 176.619 0.337 RESID 44 (N): CA 51.751 51.751 52.298 -0.548 RESID 44 (N): CB 37.966 37.966 38.480 -0.514 RESID 44 (N): H 8.075 8.075 7.970 0.105 RESID 45 (E): N 117.926 117.926 118.724 -0.798 RESID 45 (E): HA 4.102 4.102 4.052 0.050 RESID 45 (E): C 176.477 176.477 176.902 -0.425 RESID 45 (E): CA 58.802 58.802 58.773 0.029 RESID 45 (E): CB 28.686 28.686 29.387 -0.701 RESID 45 (E): H 9.216 9.216 8.700 0.516 RESID 46 (N): N 116.435 116.435 116.360 0.075 RESID 46 (N): HA 4.880 4.880 4.820 0.060 RESID 46 (N): C 175.308 175.308 175.425 -0.117 RESID 46 (N): CA 52.852 52.852 53.708 -0.856 RESID 46 (N): CB 39.520 39.520 39.242 0.278 RESID 46 (N): H 7.894 7.894 8.126 -0.232 RESID 47 (G): N 107.490 107.490 106.704 0.786 RESID 47 (G): C 172.910 172.910 172.948 -0.038 RESID 47 (G): CA 45.912 45.912 45.009 0.903 RESID 47 (G): H 8.197 8.197 7.873 0.324 RESID 48 (I): N 120.052 120.052 118.832 1.220 RESID 48 (I): HA 4.077 4.077 4.501 -0.424 RESID 48 (I): C 175.172 175.172 174.752 0.420 RESID 48 (I): CA 59.968 59.968 60.109 -0.141 RESID 48 (I): CB 38.918 38.918 40.284 -1.366 RESID 48 (I): H 7.396 7.396 7.382 0.014 RESID 49 (Y): N 129.078 129.078 123.043 6.035 RESID 49 (Y): HA 4.407 4.407 4.861 -0.454 RESID 49 (Y): C 174.986 174.986 176.727 -1.741 RESID 49 (Y): CA 59.733 59.733 57.967 1.766 RESID 49 (Y): CB 38.061 38.061 40.531 -2.470 RESID 49 (Y): H 8.852 8.852 9.055 -0.203 RESID 50 (S): N 119.729 119.729 114.955 4.774 RESID 50 (S): HA 4.516 4.516 4.488 0.028 RESID 50 (S): C 174.953 174.953 175.236 -0.283 RESID 50 (S): CA 61.735 61.735 60.203 1.532 RESID 50 (S): CB 63.133 63.133 64.087 -0.954 RESID 50 (S): H 10.671 10.671 8.962 1.709 RESID 51 (Q): N 118.471 118.471 116.598 1.873 RESID 51 (Q): HA 4.010 4.010 4.290 -0.280 RESID 51 (Q): C 173.612 173.612 175.966 -2.354 RESID 51 (Q): CA 56.839 56.839 56.124 0.715 RESID 51 (Q): CB 32.892 32.892 29.787 3.105 RESID 51 (Q): H 10.268 10.268 8.179 2.089 RESID 52 (H): N 117.131 117.131 119.206 -2.075 RESID 52 (H): HA 4.616 4.616 4.612 0.004 RESID 52 (H): C 172.078 172.078 174.191 -2.113 RESID 52 (H): CA 53.582 53.582 57.603 -4.021 RESID 52 (H): CB 34.138 34.138 31.203 2.935 RESID 52 (H): H 8.370 8.370 8.041 0.329 RESID 53 (C): N 112.231 112.231 117.657 -5.426 RESID 53 (C): HA 4.416 4.416 4.603 -0.187 RESID 53 (C): CA 51.710 51.710 56.248 -4.538 RESID 53 (C): CB 39.673 39.673 29.062 10.611 RESID 53 (C): H 7.636 7.636 8.702 -1.066 RESID 54 (P): HA 5.002 5.002 4.389 0.613 RESID 54 (P): C 174.863 174.863 176.575 -1.712 RESID 54 (P): CA 63.476 63.476 62.237 1.238 RESID 54 (P): CB 32.414 32.414 32.455 -0.040 RESID 55 (C): N 116.464 116.464 118.826 -2.362 RESID 55 (C): HA 4.154 4.154 4.399 -0.245 RESID 55 (C): C 175.032 175.032 176.097 -1.065 RESID 55 (C): CA 56.052 56.052 60.772 -4.720 RESID 55 (C): CB 43.487 43.487 26.234 17.253 RESID 55 (C): H 8.571 8.571 8.813 -0.242 RESID 56 (G): N 107.523 107.523 112.919 -5.396 RESID 56 (G): C 171.606 171.606 173.835 -2.229 RESID 56 (G): CA 44.069 44.069 45.289 -1.220 RESID 56 (G): H 8.812 8.812 8.506 0.306 RESID 57 (E): N 116.413 116.413 119.292 -2.879 RESID 57 (E): HA 3.978 3.978 4.505 -0.527 RESID 57 (E): C 177.505 177.505 176.495 1.010 RESID 57 (E): CA 57.907 57.907 55.543 2.364 RESID 57 (E): CB 29.787 29.787 29.378 0.409 RESID 57 (E): H 8.151 8.151 8.021 0.130 RESID 58 (G): N 111.817 111.817 108.638 3.179 RESID 58 (G): C 173.733 173.733 173.143 0.590 RESID 58 (G): CA 45.303 45.303 45.200 0.103 RESID 58 (G): H 8.888 8.888 8.274 0.614 RESID 59 (L): N 119.973 119.973 118.999 0.974 RESID 59 (L): HA 4.964 4.964 4.659 0.305 RESID 59 (L): C 175.593 175.593 176.038 -0.445 RESID 59 (L): CA 53.205 53.205 53.210 -0.005 RESID 59 (L): CB 45.805 45.805 44.210 1.595 RESID 59 (L): H 7.649 7.649 7.704 -0.055 RESID 60 (S): N 114.284 114.284 114.959 -0.675 RESID 60 (S): HA 4.684 4.684 4.557 0.127 RESID 60 (S): C 174.283 174.283 173.673 0.610 RESID 60 (S): CA 56.657 56.657 57.258 -0.601 RESID 60 (S): CB 65.563 65.563 65.158 0.405 RESID 60 (S): H 9.224 9.224 8.319 0.905 RESID 61 (C): N 128.535 128.535 126.409 2.126 RESID 61 (C): HA 4.667 4.667 4.408 0.259 RESID 61 (C): C 173.159 173.159 175.077 -1.918 RESID 61 (C): CA 56.023 56.023 59.907 -3.884 RESID 61 (C): CB 36.957 36.957 25.314 11.643 RESID 61 (C): H 8.974 8.974 8.861 0.113 RESID 62 (T): N 127.057 127.057 121.263 5.794 RESID 62 (T): HA 4.398 4.398 4.599 -0.201 RESID 62 (T): C 172.225 172.225 173.044 -0.819 RESID 62 (T): CA 61.913 61.913 61.055 0.858 RESID 62 (T): CB 71.935 71.935 71.585 0.350 RESID 62 (T): H 8.511 8.511 8.919 -0.408 RESID 63 (K): N 126.629 126.629 129.684 -3.055 RESID 63 (K): HA 4.653 4.653 4.547 0.106 RESID 63 (K): C 176.687 176.687 176.732 -0.045 RESID 63 (K): CA 57.197 57.197 57.023 0.174 RESID 63 (K): CB 31.865 31.865 32.652 -0.787 RESID 63 (K): H 8.703 8.703 8.839 -0.136 RESID 64 (V): N 121.648 121.648 120.866 0.782 RESID 64 (V): HA 4.553 4.553 4.580 -0.027 RESID 64 (V): C 175.765 175.765 174.819 0.946 RESID 64 (V): CA 60.679 60.679 60.874 -0.195 RESID 64 (V): CB 32.739 32.739 32.473 0.266 RESID 64 (V): H 8.970 8.970 9.033 -0.063 RESID 65 (G): N 109.277 109.277 110.088 -0.811 RESID 65 (G): C 171.482 171.482 172.183 -0.701 RESID 65 (G): CA 44.999 44.999 45.298 -0.299 RESID 65 (G): H 7.676 7.676 7.476 0.200 RESID 66 (E): N 118.752 118.752 118.506 0.246 RESID 66 (E): HA 4.871 4.871 4.808 0.063 RESID 66 (E): CA 53.395 53.395 53.467 -0.072 RESID 66 (E): CB 30.503 30.503 30.516 -0.013 RESID 66 (E): H 8.567 8.567 8.279 0.288 RESID 67 (P): HA 4.981 4.981 4.334 0.647 RESID 67 (P): C 176.621 176.621 176.866 -0.245 RESID 67 (P): CA 62.823 62.823 64.418 -1.595 RESID 67 (P): CB 33.399 33.399 32.515 0.884 RESID 68 (N): N 121.782 121.782 116.380 5.402 RESID 68 (N): HA 4.463 4.463 4.759 -0.296 RESID 68 (N): C 173.209 173.209 173.824 -0.615 RESID 68 (N): CA 54.001 54.001 52.522 1.479 RESID 68 (N): CB 38.618 38.618 39.047 -0.429 RESID 68 (N): H 8.463 8.463 8.193 0.270 RESID 69 (K): N 120.130 120.130 122.806 -2.676 RESID 69 (K): HA 4.258 4.258 4.212 0.046 RESID 69 (K): C 174.142 174.142 174.866 -0.724 RESID 69 (K): CA 56.249 56.249 56.809 -0.560 RESID 69 (K): CB 32.283 32.283 32.087 0.196 RESID 69 (K): H 7.919 7.919 7.790 0.129 RESID 70 (L): N 128.061 128.061 127.079 0.982 RESID 70 (L): HA 5.061 5.061 4.685 0.376 RESID 70 (L): C 178.321 178.321 176.087 2.234 RESID 70 (L): CA 53.932 53.932 54.391 -0.459 RESID 70 (L): CB 43.034 43.034 44.012 -0.978 RESID 70 (L): H 8.124 8.124 8.094 0.030 RESID 71 (R): N 122.594 122.594 121.464 1.130 RESID 71 (R): HA 5.014 5.014 5.020 -0.006 RESID 71 (R): C 176.757 176.757 175.047 1.710 RESID 71 (R): CA 53.604 53.604 54.062 -0.458 RESID 71 (R): CB 35.827 35.827 35.131 0.696 RESID 71 (R): H 9.143 9.143 9.077 0.066 RESID 72 (C): N 119.113 119.113 120.743 -1.630 RESID 72 (C): HA 5.013 5.013 4.547 0.466 RESID 72 (C): C 175.776 175.776 174.216 1.560 RESID 72 (C): CA 54.978 54.978 60.605 -5.627 RESID 72 (C): CB 40.923 40.923 27.009 13.914 RESID 72 (C): H 8.512 8.512 8.526 -0.014 RESID 73 (Q): N 125.642 125.642 123.705 1.937 RESID 73 (Q): HA 4.736 4.736 4.501 0.235 RESID 73 (Q): C 174.367 174.367 173.983 0.384 RESID 73 (Q): CA 54.148 54.148 54.199 -0.051 RESID 73 (Q): CB 33.236 33.236 32.778 0.458 RESID 73 (Q): H 9.228 9.228 8.200 1.028 RESID 74 (E): N 121.726 121.726 124.700 -2.974 RESID 74 (E): HA 4.293 4.293 4.278 0.015 RESID 74 (E): C 176.630 176.630 176.347 0.283 RESID 74 (E): CA 57.708 57.708 56.921 0.787 RESID 74 (E): CB 30.034 30.034 29.300 0.734 RESID 74 (E): H 8.949 8.949 8.689 0.260 RESID 75 (E): N 123.739 123.739 126.238 -2.499 RESID 75 (E): HA 4.261 4.261 4.209 0.052 RESID 75 (E): C 175.368 175.368 175.312 0.056 RESID 75 (E): CA 56.714 56.714 57.157 -0.443 RESID 75 (E): CB 30.493 30.493 30.394 0.099 RESID 75 (E): H 8.240 8.240 8.086 0.154 N HA C CA CB H RESID 3 (T): -2.696 -0.309 ----- -0.749 1.219 -0.163 RESID 4 (C): -1.785 0.151 0.290 -6.055 8.099 0.276 RESID 5 (G): 7.240 ----- 0.661 1.791 ----- 0.760 RESID 6 (G): 0.444 ----- -0.313 0.070 ----- -0.075 RESID 7 (K): 1.192 0.017 0.273 -0.869 -1.827 -0.044 RESID 8 (Q): 2.326 -0.627 0.960 0.538 -1.817 0.161 RESID 9 (C): 3.516 0.189 2.794 -5.834 5.984 0.260 RESID 10 (K): 0.886 0.014 ----- 0.505 -1.091 0.508 RESID 11 (P): ----- -0.023 -1.022 1.040 -0.221 ----- RESID 12 (N): 2.860 -0.004 1.171 -0.469 -1.012 -0.044 RESID 13 (S): 3.422 0.235 -2.441 1.466 1.957 0.411 RESID 14 (C): 0.401 0.303 ----- -1.027 12.278 1.884 RESID 15 (C): -2.507 0.232 ----- ----- 11.645 -0.023 RESID 16 (V): 3.229 0.053 0.839 -1.667 -0.106 0.143 RESID 17 (Q): -4.261 -0.135 0.193 1.437 1.355 0.244 RESID 18 (N): -4.748 -0.209 0.717 0.502 -0.587 0.242 RESID 19 (S): 0.269 -0.358 0.715 1.513 -1.124 0.295 RESID 20 (H): -1.631 -0.035 -0.494 -0.191 -0.881 -0.007 RESID 21 (G): 0.889 ----- -0.576 -0.050 ----- -0.237 RESID 22 (K): 0.828 -0.090 -0.214 0.003 -0.279 -0.061 RESID 23 (G): 2.057 ----- 0.093 0.382 ----- 0.334 RESID 24 (K): -1.413 -0.191 1.038 0.724 -0.161 0.205 RESID 25 (D): -1.804 0.268 -0.012 -0.932 1.202 -0.262 RESID 26 (S): -1.626 -0.051 ----- 1.162 -1.609 0.288 RESID 27 (P): ----- 0.145 -0.948 0.353 0.021 ----- RESID 28 (R): 0.702 0.009 0.006 0.201 -1.003 0.115 RESID 29 (C): 1.945 -0.179 0.266 -1.672 14.157 -0.116 RESID 30 (H): 1.831 -0.015 ----- 0.186 2.595 1.040 RESID 31 (P): ----- 0.207 1.321 0.422 -0.490 ----- RESID 32 (L): -2.489 -0.049 0.091 0.006 -0.728 -0.071 RESID 33 (G): -0.566 ----- 1.291 2.866 ----- 0.590 RESID 34 (K): 3.221 -0.858 0.193 -0.320 -0.360 0.211 RESID 35 (L): 0.238 -0.877 -0.355 2.569 -0.505 0.019 RESID 36 (N): -1.703 -0.051 0.973 0.891 0.971 0.401 RESID 37 (N): 2.856 -0.226 ----- 0.569 -3.510 0.656 RESID 38 (P): ----- 0.354 -0.864 -0.426 0.288 ----- RESID 39 (C): -6.171 -0.015 -2.414 -2.474 17.503 -0.687 RESID 40 (E): -3.437 -0.167 -2.236 0.128 2.374 -1.505 RESID 41 (V): -10.950 0.408 -0.006 -2.468 1.684 -0.351 RESID 42 (E): 3.480 0.348 ----- -0.292 0.239 -0.039 RESID 43 (P): ----- 0.173 -0.372 -0.040 -0.979 ----- RESID 44 (N): -1.338 0.059 0.337 -0.548 -0.514 0.105 RESID 45 (E): -0.798 0.050 -0.425 0.029 -0.701 0.516 RESID 46 (N): 0.075 0.060 -0.117 -0.856 0.278 -0.232 RESID 47 (G): 0.786 ----- -0.038 0.903 ----- 0.324 RESID 48 (I): 1.220 -0.424 0.420 -0.141 -1.366 0.014 RESID 49 (Y): 6.035 -0.454 -1.741 1.766 -2.470 -0.203 RESID 50 (S): 4.774 0.028 -0.283 1.532 -0.954 1.709 RESID 51 (Q): 1.873 -0.280 -2.354 0.715 3.105 2.089 RESID 52 (H): -2.075 0.004 -2.113 -4.021 2.935 0.329 RESID 53 (C): -5.426 -0.187 ----- -4.538 10.611 -1.066 RESID 54 (P): ----- 0.613 -1.712 1.238 -0.040 ----- RESID 55 (C): -2.362 -0.245 -1.065 -4.720 17.253 -0.242 RESID 56 (G): -5.396 ----- -2.229 -1.220 ----- 0.306 RESID 57 (E): -2.879 -0.527 1.010 2.364 0.409 0.130 RESID 58 (G): 3.179 ----- 0.590 0.103 ----- 0.614 RESID 59 (L): 0.974 0.305 -0.445 -0.005 1.595 -0.055 RESID 60 (S): -0.675 0.127 0.610 -0.601 0.405 0.905 RESID 61 (C): 2.126 0.259 -1.918 -3.884 11.643 0.113 RESID 62 (T): 5.794 -0.201 -0.819 0.858 0.350 -0.408 RESID 63 (K): -3.055 0.106 -0.045 0.174 -0.787 -0.136 RESID 64 (V): 0.782 -0.027 0.946 -0.195 0.266 -0.063 RESID 65 (G): -0.811 ----- -0.701 -0.299 ----- 0.200 RESID 66 (E): 0.246 0.063 ----- -0.072 -0.013 0.288 RESID 67 (P): ----- 0.647 -0.245 -1.595 0.884 ----- RESID 68 (N): 5.402 -0.296 -0.615 1.479 -0.429 0.270 RESID 69 (K): -2.676 0.046 -0.724 -0.560 0.196 0.129 RESID 70 (L): 0.982 0.376 2.234 -0.459 -0.978 0.030 RESID 71 (R): 1.130 -0.006 1.710 -0.458 0.696 0.066 RESID 72 (C): -1.630 0.466 1.560 -5.627 13.914 -0.014 RESID 73 (Q): 1.937 0.235 0.384 -0.051 0.458 1.028 RESID 74 (E): -2.974 0.015 0.283 0.787 0.734 0.260 RESID 75 (E): -2.499 0.052 0.056 -0.443 0.099 0.154 DATA CS_STAT_INFO N RMS: 3.164 ppm Count: 67 Average Difference: 0.070 +/- 3.187 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 83 Average Difference: -0.024 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 1.121 ppm Count: 64 Average Difference: 0.089 +/- 1.126 ppm DATA CS_STAT_INFO CA RMS: 1.860 ppm Count: 73 Average Difference: 0.347 +/- 1.840 ppm DATA CS_STAT_INFO CB RMS: 5.151 ppm Count: 65 Average Difference: -1.908 +/- 4.821 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 67 Average Difference: -0.182 +/- 0.552 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.677 121.677 124.112 -2.435 RESID 2 (V): HA 4.295 4.295 4.274 0.021 RESID 2 (V): C 174.704 174.704 175.233 -0.529 RESID 2 (V): CA 62.162 62.162 62.532 -0.370 RESID 2 (V): CB 33.868 33.868 32.450 1.418 RESID 2 (V): H 8.624 8.624 8.789 -0.165 RESID 3 (T): N 119.822 119.822 122.078 -2.256 RESID 3 (T): HA 4.795 4.795 5.032 -0.237 RESID 3 (T): CA 61.046 61.046 61.873 -0.827 RESID 3 (T): CB 70.494 70.494 69.801 0.693 RESID 3 (T): H 8.231 8.231 8.544 -0.313 RESID 4 (C): N 122.836 122.836 124.145 -1.309 RESID 4 (C): HA 4.966 4.966 4.669 0.297 RESID 4 (C): C 175.697 175.697 175.624 0.073 RESID 4 (C): CA 52.870 52.870 58.258 -5.388 RESID 4 (C): CB 38.872 38.872 29.670 9.202 RESID 4 (C): H 8.892 8.892 9.090 -0.198 RESID 5 (G): N 118.846 118.846 113.718 5.128 RESID 5 (G): C 175.371 175.371 175.199 0.172 RESID 5 (G): CA 47.335 47.335 45.405 1.930 RESID 5 (G): H 9.717 9.717 8.932 0.785 RESID 6 (G): N 105.079 105.079 105.936 -0.857 RESID 6 (G): C 173.435 173.435 174.126 -0.691 RESID 6 (G): CA 44.893 44.893 45.304 -0.411 RESID 6 (G): H 8.486 8.486 8.586 -0.100 RESID 7 (K): N 119.945 119.945 120.073 -0.128 RESID 7 (K): HA 4.595 4.595 4.591 0.004 RESID 7 (K): C 174.892 174.892 174.952 -0.060 RESID 7 (K): CA 54.257 54.257 55.100 -0.843 RESID 7 (K): CB 34.235 34.235 35.447 -1.212 RESID 7 (K): H 7.443 7.443 7.469 -0.026 RESID 8 (Q): N 122.168 122.168 120.581 1.587 RESID 8 (Q): HA 4.425 4.425 5.040 -0.615 RESID 8 (Q): C 176.520 176.520 175.606 0.914 RESID 8 (Q): CA 55.891 55.891 56.120 -0.230 RESID 8 (Q): CB 29.176 29.176 30.091 -0.915 RESID 8 (Q): H 8.640 8.640 8.447 0.193 RESID 9 (C): N 124.437 124.437 123.787 0.650 RESID 9 (C): HA 4.948 4.948 4.872 0.076 RESID 9 (C): C 176.331 176.331 174.211 2.120 RESID 9 (C): CA 52.336 52.336 57.838 -5.502 RESID 9 (C): CB 36.773 36.773 31.229 5.544 RESID 9 (C): H 8.758 8.758 8.723 0.035 RESID 10 (K): N 122.375 122.375 121.640 0.735 RESID 10 (K): HA 4.419 4.419 4.370 0.049 RESID 10 (K): CA 55.861 55.861 55.865 -0.004 RESID 10 (K): CB 30.876 30.876 32.093 -1.217 RESID 10 (K): H 8.878 8.878 8.380 0.498 RESID 11 (P): HA 4.346 4.346 4.422 -0.076 RESID 11 (P): C 175.600 175.600 176.570 -0.970 RESID 11 (P): CA 64.060 64.060 63.047 1.013 RESID 11 (P): CB 32.059 32.059 32.115 -0.056 RESID 12 (N): N 116.452 116.452 113.548 2.904 RESID 12 (N): HA 4.375 4.375 4.381 -0.006 RESID 12 (N): C 174.843 174.843 173.637 1.206 RESID 12 (N): CA 54.064 54.064 54.492 -0.429 RESID 12 (N): CB 36.825 36.825 37.804 -0.979 RESID 12 (N): H 8.740 8.740 8.775 -0.035 RESID 13 (S): N 114.112 114.112 110.627 3.485 RESID 13 (S): HA 5.534 5.534 5.297 0.237 RESID 13 (S): C 171.947 171.947 174.360 -2.413 RESID 13 (S): CA 58.262 58.262 56.774 1.488 RESID 13 (S): CB 67.397 67.397 65.582 1.816 RESID 13 (S): H 7.941 7.941 7.511 0.430 RESID 14 (C): N 120.894 120.894 120.722 0.172 RESID 14 (C): HA 5.126 5.126 4.817 0.309 RESID 14 (C): CA 56.032 56.032 57.007 -0.975 RESID 14 (C): CB 42.371 42.371 29.937 12.434 RESID 14 (C): H 9.868 9.868 7.975 1.893 RESID 15 (C): N 118.121 118.121 121.112 -2.991 RESID 15 (C): HA 5.528 5.528 4.960 0.568 RESID 15 (C): CB 38.295 38.295 26.184 12.111 RESID 15 (C): H 8.957 8.957 8.984 -0.027 RESID 16 (V): N 120.961 120.961 118.936 2.025 RESID 16 (V): HA 4.854 4.854 4.782 0.072 RESID 16 (V): C 175.555 175.555 174.630 0.925 RESID 16 (V): CA 58.847 58.847 60.258 -1.411 RESID 16 (V): CB 34.657 34.657 34.485 0.172 RESID 16 (V): H 8.926 8.926 8.700 0.226 RESID 17 (Q): N 121.824 121.824 125.451 -3.627 RESID 17 (Q): HA 4.150 4.150 4.347 -0.197 RESID 17 (Q): C 174.889 174.889 173.859 1.030 RESID 17 (Q): CA 56.677 56.677 55.332 1.345 RESID 17 (Q): CB 30.632 30.632 29.880 0.752 RESID 17 (Q): H 8.310 8.310 8.330 -0.020 RESID 18 (N): N 120.596 120.596 124.444 -3.848 RESID 18 (N): HA 4.677 4.677 4.894 -0.217 RESID 18 (N): C 175.315 175.315 173.771 1.544 RESID 18 (N): CA 53.349 53.349 52.949 0.400 RESID 18 (N): CB 39.089 39.089 41.237 -2.148 RESID 18 (N): H 8.668 8.668 8.034 0.634 RESID 19 (S): N 116.881 116.881 116.109 0.772 RESID 19 (S): HA 4.374 4.374 4.742 -0.368 RESID 19 (S): C 174.661 174.661 173.973 0.688 RESID 19 (S): CA 58.809 58.809 57.053 1.756 RESID 19 (S): CB 63.800 63.800 65.787 -1.987 RESID 19 (S): H 8.444 8.444 8.570 -0.126 RESID 20 (H): N 120.164 120.164 121.077 -0.913 RESID 20 (H): HA 4.688 4.688 4.684 0.004 RESID 20 (H): C 175.089 175.089 175.735 -0.646 RESID 20 (H): CA 55.800 55.800 55.778 0.022 RESID 20 (H): CB 29.470 29.470 30.154 -0.684 RESID 20 (H): H 8.506 8.506 8.586 -0.080 RESID 21 (G): N 109.894 109.894 108.282 1.612 RESID 21 (G): C 174.060 174.060 175.207 -1.147 RESID 21 (G): CA 45.429 45.429 45.905 -0.476 RESID 21 (G): H 8.294 8.294 8.382 -0.088 RESID 22 (K): N 120.838 120.838 120.601 0.237 RESID 22 (K): HA 4.308 4.308 4.341 -0.033 RESID 22 (K): C 177.137 177.137 178.094 -0.957 RESID 22 (K): CA 56.371 56.371 56.658 -0.287 RESID 22 (K): CB 32.558 32.558 32.712 -0.154 RESID 22 (K): H 8.325 8.325 8.124 0.201 RESID 23 (G): N 110.032 110.032 106.653 3.379 RESID 23 (G): C 173.966 173.966 174.028 -0.062 RESID 23 (G): CA 45.213 45.213 44.851 0.362 RESID 23 (G): H 8.400 8.400 7.950 0.450 RESID 24 (K): N 120.590 120.590 121.985 -1.395 RESID 24 (K): HA 4.360 4.360 4.581 -0.221 RESID 24 (K): C 176.125 176.125 174.984 1.141 RESID 24 (K): CA 56.047 56.047 55.069 0.978 RESID 24 (K): CB 32.997 32.997 33.497 -0.500 RESID 24 (K): H 8.150 8.150 7.935 0.215 RESID 25 (D): N 121.857 121.857 124.700 -2.843 RESID 25 (D): HA 4.689 4.689 4.385 0.304 RESID 25 (D): C 175.782 175.782 175.988 -0.206 RESID 25 (D): CA 54.024 54.024 54.713 -0.689 RESID 25 (D): CB 41.872 41.872 40.363 1.509 RESID 25 (D): H 8.348 8.348 8.710 -0.362 RESID 26 (S): N 116.768 116.768 119.140 -2.372 RESID 26 (S): HA 4.754 4.754 4.865 -0.111 RESID 26 (S): CA 56.681 56.681 54.965 1.716 RESID 26 (S): CB 63.435 63.435 64.687 -1.252 RESID 26 (S): H 8.332 8.332 7.985 0.347 RESID 27 (P): HA 4.758 4.758 4.728 0.030 RESID 27 (P): C 175.545 175.545 176.168 -0.623 RESID 27 (P): CA 63.071 63.071 62.782 0.289 RESID 27 (P): CB 32.542 32.542 32.750 -0.208 RESID 28 (R): N 119.387 119.387 118.750 0.637 RESID 28 (R): HA 4.750 4.750 4.734 0.016 RESID 28 (R): C 175.084 175.084 174.807 0.277 RESID 28 (R): CA 54.233 54.233 54.800 -0.567 RESID 28 (R): CB 34.066 34.066 34.623 -0.557 RESID 28 (R): H 8.981 8.981 8.865 0.116 RESID 29 (C): N 121.336 121.336 119.836 1.500 RESID 29 (C): HA 5.105 5.105 5.182 -0.077 RESID 29 (C): C 175.530 175.530 175.006 0.524 RESID 29 (C): CA 56.220 56.220 57.904 -1.683 RESID 29 (C): CB 41.115 41.115 26.723 14.392 RESID 29 (C): H 8.552 8.552 8.721 -0.169 RESID 30 (H): N 126.593 126.593 123.938 2.655 RESID 30 (H): HA 5.024 5.024 5.053 -0.029 RESID 30 (H): CA 54.056 54.056 53.981 0.075 RESID 30 (H): CB 34.719 34.719 32.488 2.231 RESID 30 (H): H 9.596 9.596 8.485 1.111 RESID 31 (P): HA 4.761 4.761 4.585 0.176 RESID 31 (P): C 177.727 177.727 176.418 1.309 RESID 31 (P): CA 63.070 63.070 62.668 0.402 RESID 31 (P): CB 32.474 32.474 33.043 -0.569 RESID 32 (L): N 119.176 119.176 121.316 -2.140 RESID 32 (L): HA 3.997 3.997 4.068 -0.071 RESID 32 (L): C 178.347 178.347 178.138 0.209 RESID 32 (L): CA 55.241 55.241 55.174 0.067 RESID 32 (L): CB 41.350 41.350 42.205 -0.855 RESID 32 (L): H 7.784 7.784 7.817 -0.033 RESID 33 (G): N 108.803 108.803 108.640 0.163 RESID 33 (G): C 174.236 174.236 172.851 1.385 RESID 33 (G): CA 47.661 47.661 44.948 2.713 RESID 33 (G): H 8.650 8.650 8.120 0.530 RESID 34 (K): N 122.519 122.519 119.795 2.724 RESID 34 (K): HA 4.321 4.321 4.755 -0.434 RESID 34 (K): C 175.600 175.600 175.900 -0.300 RESID 34 (K): CA 54.155 54.155 54.300 -0.145 RESID 34 (K): CB 34.504 34.504 34.856 -0.352 RESID 34 (K): H 8.181 8.181 7.902 0.279 RESID 35 (L): N 120.853 120.853 120.093 0.760 RESID 35 (L): HA 3.413 3.413 4.274 -0.861 RESID 35 (L): C 176.480 176.480 177.184 -0.704 RESID 35 (L): CA 57.784 57.784 55.446 2.338 RESID 35 (L): CB 42.114 42.114 42.524 -0.410 RESID 35 (L): H 8.257 8.257 8.229 0.028 RESID 36 (N): N 117.105 117.105 118.253 -1.148 RESID 36 (N): HA 4.224 4.224 4.274 -0.050 RESID 36 (N): C 174.567 174.567 173.830 0.737 RESID 36 (N): CA 55.874 55.874 54.684 1.190 RESID 36 (N): CB 37.437 37.437 36.622 0.815 RESID 36 (N): H 8.985 8.985 8.728 0.257 RESID 37 (N): N 118.952 118.952 116.965 1.987 RESID 37 (N): HA 4.906 4.906 5.203 -0.297 RESID 37 (N): CA 51.807 51.807 51.192 0.615 RESID 37 (N): CB 38.386 38.386 41.356 -2.970 RESID 37 (N): H 8.324 8.324 7.597 0.727 RESID 38 (P): HA 4.896 4.896 4.438 0.458 RESID 38 (P): C 174.716 174.716 175.324 -0.608 RESID 38 (P): CA 62.411 62.411 62.691 -0.280 RESID 38 (P): CB 31.320 31.320 30.731 0.589 RESID 39 (C): N 114.232 114.232 119.977 -5.745 RESID 39 (C): HA 4.964 4.964 4.974 -0.010 RESID 39 (C): C 170.806 170.806 173.216 -2.410 RESID 39 (C): CA 53.759 53.759 55.883 -2.123 RESID 39 (C): CB 48.207 48.207 30.625 17.581 RESID 39 (C): H 7.165 7.165 7.713 -0.548 RESID 40 (E): N 117.461 117.461 120.459 -2.998 RESID 40 (E): HA 4.491 4.491 4.696 -0.205 RESID 40 (E): C 174.666 174.666 176.385 -1.719 RESID 40 (E): CA 54.967 54.967 55.258 -0.291 RESID 40 (E): CB 34.744 34.744 33.161 1.583 RESID 40 (E): H 6.769 6.769 8.389 -1.620 RESID 41 (V): N 114.051 114.051 123.160 -9.109 RESID 41 (V): HA 4.286 4.286 3.862 0.424 RESID 41 (V): C 176.533 176.533 176.122 0.411 RESID 41 (V): CA 63.021 63.021 65.044 -2.023 RESID 41 (V): CB 33.696 33.696 32.185 1.511 RESID 41 (V): H 8.412 8.412 8.616 -0.204 RESID 42 (E): N 119.921 119.921 117.074 2.847 RESID 42 (E): HA 5.101 5.101 4.716 0.385 RESID 42 (E): CA 53.084 53.084 52.811 0.273 RESID 42 (E): CB 31.691 31.691 31.320 0.371 RESID 42 (E): H 7.953 7.953 7.912 0.041 RESID 43 (P): HA 3.886 3.886 3.780 0.106 RESID 43 (P): C 175.662 175.662 176.314 -0.652 RESID 43 (P): CA 62.259 62.259 62.272 -0.013 RESID 43 (P): CB 31.149 31.149 32.237 -1.088 RESID 44 (N): N 115.849 115.849 117.025 -1.176 RESID 44 (N): HA 4.619 4.619 4.499 0.120 RESID 44 (N): C 176.956 176.956 176.540 0.416 RESID 44 (N): CA 51.751 51.751 52.671 -0.920 RESID 44 (N): CB 37.966 37.966 38.505 -0.539 RESID 44 (N): H 8.075 8.075 7.850 0.225 RESID 45 (E): N 117.926 117.926 117.530 0.396 RESID 45 (E): HA 4.102 4.102 4.063 0.039 RESID 45 (E): C 176.477 176.477 176.500 -0.023 RESID 45 (E): CA 58.802 58.802 58.828 -0.026 RESID 45 (E): CB 28.686 28.686 29.375 -0.689 RESID 45 (E): H 9.216 9.216 8.714 0.502 RESID 46 (N): N 116.435 116.435 117.639 -1.204 RESID 46 (N): HA 4.880 4.880 4.778 0.102 RESID 46 (N): C 175.308 175.308 175.308 0.000 RESID 46 (N): CA 52.852 52.852 53.577 -0.725 RESID 46 (N): CB 39.520 39.520 38.695 0.825 RESID 46 (N): H 7.894 7.894 8.075 -0.181 RESID 47 (G): N 107.490 107.490 106.736 0.754 RESID 47 (G): C 172.910 172.910 172.950 -0.040 RESID 47 (G): CA 45.912 45.912 44.967 0.945 RESID 47 (G): H 8.197 8.197 7.839 0.358 RESID 48 (I): N 120.052 120.052 118.793 1.259 RESID 48 (I): HA 4.077 4.077 4.524 -0.447 RESID 48 (I): C 175.172 175.172 174.640 0.532 RESID 48 (I): CA 59.968 59.968 60.025 -0.057 RESID 48 (I): CB 38.918 38.918 40.219 -1.301 RESID 48 (I): H 7.396 7.396 7.344 0.052 RESID 49 (Y): N 129.078 129.078 122.913 6.165 RESID 49 (Y): HA 4.407 4.407 4.696 -0.289 RESID 49 (Y): C 174.986 174.986 175.993 -1.007 RESID 49 (Y): CA 59.733 59.733 57.942 1.791 RESID 49 (Y): CB 38.061 38.061 40.865 -2.804 RESID 49 (Y): H 8.852 8.852 9.082 -0.230 RESID 50 (S): N 119.729 119.729 114.850 4.879 RESID 50 (S): HA 4.516 4.516 4.435 0.081 RESID 50 (S): C 174.953 174.953 175.032 -0.079 RESID 50 (S): CA 61.735 61.735 59.883 1.853 RESID 50 (S): CB 63.133 63.133 63.993 -0.860 RESID 50 (S): H 10.671 10.671 8.794 1.877 RESID 51 (Q): N 118.471 118.471 117.038 1.433 RESID 51 (Q): HA 4.010 4.010 4.250 -0.240 RESID 51 (Q): C 173.612 173.612 175.664 -2.052 RESID 51 (Q): CA 56.839 56.839 56.397 0.442 RESID 51 (Q): CB 32.892 32.892 29.607 3.285 RESID 51 (Q): H 10.268 10.268 7.928 2.340 RESID 52 (H): N 117.131 117.131 116.134 0.997 RESID 52 (H): HA 4.616 4.616 4.586 0.030 RESID 52 (H): C 172.078 172.078 174.385 -2.307 RESID 52 (H): CA 53.582 53.582 56.099 -2.517 RESID 52 (H): CB 34.138 34.138 30.766 3.372 RESID 52 (H): H 8.370 8.370 7.604 0.766 RESID 53 (C): N 112.231 112.231 119.101 -6.870 RESID 53 (C): HA 4.416 4.416 4.485 -0.069 RESID 53 (C): CA 51.710 51.710 56.665 -4.955 RESID 53 (C): CB 39.673 39.673 28.830 10.843 RESID 53 (C): H 7.636 7.636 8.828 -1.192 RESID 54 (P): HA 5.002 5.002 4.410 0.592 RESID 54 (P): C 174.863 174.863 176.681 -1.818 RESID 54 (P): CA 63.476 63.476 62.257 1.219 RESID 54 (P): CB 32.414 32.414 32.438 -0.024 RESID 55 (C): N 116.464 116.464 118.310 -1.846 RESID 55 (C): HA 4.154 4.154 4.383 -0.229 RESID 55 (C): C 175.032 175.032 176.084 -1.052 RESID 55 (C): CA 56.052 56.052 61.373 -5.321 RESID 55 (C): CB 43.487 43.487 26.191 17.296 RESID 55 (C): H 8.571 8.571 8.762 -0.191 RESID 56 (G): N 107.523 107.523 112.150 -4.627 RESID 56 (G): C 171.606 171.606 173.758 -2.152 RESID 56 (G): CA 44.069 44.069 45.477 -1.408 RESID 56 (G): H 8.812 8.812 8.657 0.155 RESID 57 (E): N 116.413 116.413 119.282 -2.869 RESID 57 (E): HA 3.978 3.978 4.492 -0.514 RESID 57 (E): C 177.505 177.505 176.433 1.072 RESID 57 (E): CA 57.907 57.907 55.593 2.314 RESID 57 (E): CB 29.787 29.787 29.429 0.358 RESID 57 (E): H 8.151 8.151 8.020 0.131 RESID 58 (G): N 111.817 111.817 108.648 3.169 RESID 58 (G): C 173.733 173.733 173.118 0.615 RESID 58 (G): CA 45.303 45.303 45.179 0.124 RESID 58 (G): H 8.888 8.888 8.261 0.627 RESID 59 (L): N 119.973 119.973 118.887 1.086 RESID 59 (L): HA 4.964 4.964 4.628 0.336 RESID 59 (L): C 175.593 175.593 175.902 -0.309 RESID 59 (L): CA 53.205 53.205 53.320 -0.115 RESID 59 (L): CB 45.805 45.805 44.189 1.616 RESID 59 (L): H 7.649 7.649 7.702 -0.053 RESID 60 (S): N 114.284 114.284 114.299 -0.015 RESID 60 (S): HA 4.684 4.684 4.560 0.124 RESID 60 (S): C 174.283 174.283 173.838 0.445 RESID 60 (S): CA 56.657 56.657 57.475 -0.818 RESID 60 (S): CB 65.563 65.563 65.325 0.238 RESID 60 (S): H 9.224 9.224 8.296 0.928 RESID 61 (C): N 128.535 128.535 127.378 1.157 RESID 61 (C): HA 4.667 4.667 4.536 0.131 RESID 61 (C): C 173.159 173.159 174.916 -1.757 RESID 61 (C): CA 56.023 56.023 59.938 -3.916 RESID 61 (C): CB 36.957 36.957 25.439 11.518 RESID 61 (C): H 8.974 8.974 8.925 0.049 RESID 62 (T): N 127.057 127.057 121.107 5.950 RESID 62 (T): HA 4.398 4.398 4.588 -0.190 RESID 62 (T): C 172.225 172.225 173.060 -0.835 RESID 62 (T): CA 61.913 61.913 61.058 0.855 RESID 62 (T): CB 71.935 71.935 71.624 0.311 RESID 62 (T): H 8.511 8.511 8.855 -0.344 RESID 63 (K): N 126.629 126.629 129.327 -2.698 RESID 63 (K): HA 4.653 4.653 4.413 0.240 RESID 63 (K): C 176.687 176.687 176.785 -0.098 RESID 63 (K): CA 57.197 57.197 57.438 -0.241 RESID 63 (K): CB 31.865 31.865 32.540 -0.675 RESID 63 (K): H 8.703 8.703 8.823 -0.120 RESID 64 (V): N 121.648 121.648 121.574 0.074 RESID 64 (V): HA 4.553 4.553 4.538 0.015 RESID 64 (V): C 175.765 175.765 174.538 1.227 RESID 64 (V): CA 60.679 60.679 60.810 -0.131 RESID 64 (V): CB 32.739 32.739 32.705 0.034 RESID 64 (V): H 8.970 8.970 8.944 0.026 RESID 65 (G): N 109.277 109.277 108.760 0.517 RESID 65 (G): C 171.482 171.482 171.486 -0.004 RESID 65 (G): CA 44.999 44.999 45.443 -0.444 RESID 65 (G): H 7.676 7.676 7.441 0.235 RESID 66 (E): N 118.752 118.752 117.319 1.433 RESID 66 (E): HA 4.871 4.871 4.707 0.164 RESID 66 (E): CA 53.395 53.395 54.454 -1.059 RESID 66 (E): CB 30.503 30.503 31.029 -0.526 RESID 66 (E): H 8.567 8.567 8.326 0.241 RESID 67 (P): HA 4.981 4.981 4.372 0.609 RESID 67 (P): C 176.621 176.621 176.343 0.278 RESID 67 (P): CA 62.823 62.823 64.301 -1.478 RESID 67 (P): CB 33.399 33.399 32.123 1.276 RESID 68 (N): N 121.782 121.782 117.263 4.519 RESID 68 (N): HA 4.463 4.463 4.739 -0.276 RESID 68 (N): C 173.209 173.209 173.904 -0.695 RESID 68 (N): CA 54.001 54.001 52.640 1.361 RESID 68 (N): CB 38.618 38.618 38.128 0.490 RESID 68 (N): H 8.463 8.463 8.243 0.220 RESID 69 (K): N 120.130 120.130 125.721 -5.591 RESID 69 (K): HA 4.258 4.258 4.516 -0.258 RESID 69 (K): C 174.142 174.142 174.789 -0.647 RESID 69 (K): CA 56.249 56.249 55.084 1.165 RESID 69 (K): CB 32.283 32.283 32.625 -0.342 RESID 69 (K): H 7.919 7.919 8.032 -0.113 RESID 70 (L): N 128.061 128.061 126.267 1.794 RESID 70 (L): HA 5.061 5.061 4.730 0.331 RESID 70 (L): C 178.321 178.321 176.306 2.015 RESID 70 (L): CA 53.932 53.932 54.523 -0.591 RESID 70 (L): CB 43.034 43.034 43.814 -0.780 RESID 70 (L): H 8.124 8.124 8.444 -0.320 RESID 71 (R): N 122.594 122.594 122.438 0.156 RESID 71 (R): HA 5.014 5.014 5.023 -0.009 RESID 71 (R): C 176.757 176.757 175.237 1.520 RESID 71 (R): CA 53.604 53.604 54.357 -0.753 RESID 71 (R): CB 35.827 35.827 34.453 1.374 RESID 71 (R): H 9.143 9.143 8.931 0.212 RESID 72 (C): N 119.113 119.113 123.651 -4.538 RESID 72 (C): HA 5.013 5.013 4.556 0.457 RESID 72 (C): C 175.776 175.776 173.741 2.035 RESID 72 (C): CA 54.978 54.978 60.690 -5.712 RESID 72 (C): CB 40.923 40.923 26.823 14.100 RESID 72 (C): H 8.512 8.512 8.578 -0.066 RESID 73 (Q): N 125.642 125.642 124.222 1.420 RESID 73 (Q): HA 4.736 4.736 4.665 0.071 RESID 73 (Q): C 174.367 174.367 174.467 -0.100 RESID 73 (Q): CA 54.148 54.148 53.937 0.211 RESID 73 (Q): CB 33.236 33.236 33.181 0.055 RESID 73 (Q): H 9.228 9.228 8.154 1.074 RESID 74 (E): N 121.726 121.726 124.992 -3.266 RESID 74 (E): HA 4.293 4.293 4.289 0.004 RESID 74 (E): C 176.630 176.630 176.229 0.401 RESID 74 (E): CA 57.708 57.708 56.929 0.779 RESID 74 (E): CB 30.034 30.034 29.325 0.709 RESID 74 (E): H 8.949 8.949 8.703 0.246 RESID 75 (E): N 123.739 123.739 126.937 -3.198 RESID 75 (E): HA 4.261 4.261 4.209 0.052 RESID 75 (E): C 175.368 175.368 175.482 -0.114 RESID 75 (E): CA 56.714 56.714 56.916 -0.202 RESID 75 (E): CB 30.493 30.493 30.636 -0.143 RESID 75 (E): H 8.240 8.240 8.058 0.182 N HA C CA CB H RESID 3 (T): -2.256 -0.237 ----- -0.827 0.693 -0.313 RESID 4 (C): -1.309 0.297 0.073 -5.388 9.202 -0.198 RESID 5 (G): 5.128 ----- 0.172 1.930 ----- 0.785 RESID 6 (G): -0.857 ----- -0.691 -0.411 ----- -0.100 RESID 7 (K): -0.128 0.004 -0.060 -0.843 -1.212 -0.026 RESID 8 (Q): 1.587 -0.615 0.914 -0.230 -0.915 0.193 RESID 9 (C): 0.650 0.076 2.120 -5.502 5.544 0.035 RESID 10 (K): 0.735 0.049 ----- -0.004 -1.217 0.498 RESID 11 (P): ----- -0.076 -0.970 1.013 -0.056 ----- RESID 12 (N): 2.904 -0.006 1.206 -0.429 -0.979 -0.035 RESID 13 (S): 3.485 0.237 -2.413 1.488 1.816 0.430 RESID 14 (C): 0.172 0.309 ----- -0.975 12.434 1.893 RESID 15 (C): -2.991 0.568 ----- ----- 12.111 -0.027 RESID 16 (V): 2.025 0.072 0.925 -1.411 0.172 0.226 RESID 17 (Q): -3.627 -0.197 1.030 1.345 0.752 -0.020 RESID 18 (N): -3.848 -0.217 1.544 0.400 -2.148 0.634 RESID 19 (S): 0.772 -0.368 0.688 1.756 -1.987 -0.126 RESID 20 (H): -0.913 0.004 -0.646 0.022 -0.684 -0.080 RESID 21 (G): 1.612 ----- -1.147 -0.476 ----- -0.088 RESID 22 (K): 0.237 -0.033 -0.957 -0.287 -0.154 0.201 RESID 23 (G): 3.379 ----- -0.062 0.362 ----- 0.450 RESID 24 (K): -1.395 -0.221 1.141 0.978 -0.500 0.215 RESID 25 (D): -2.843 0.304 -0.206 -0.689 1.509 -0.362 RESID 26 (S): -2.372 -0.111 ----- 1.716 -1.252 0.347 RESID 27 (P): ----- 0.030 -0.623 0.289 -0.208 ----- RESID 28 (R): 0.637 0.016 0.277 -0.567 -0.557 0.116 RESID 29 (C): 1.500 -0.077 0.524 -1.683 14.392 -0.169 RESID 30 (H): 2.655 -0.029 ----- 0.075 2.231 1.111 RESID 31 (P): ----- 0.176 1.309 0.402 -0.569 ----- RESID 32 (L): -2.140 -0.071 0.209 0.067 -0.855 -0.033 RESID 33 (G): 0.163 ----- 1.385 2.713 ----- 0.530 RESID 34 (K): 2.724 -0.434 -0.300 -0.145 -0.352 0.279 RESID 35 (L): 0.760 -0.861 -0.704 2.338 -0.410 0.028 RESID 36 (N): -1.148 -0.050 0.737 1.190 0.815 0.257 RESID 37 (N): 1.987 -0.297 ----- 0.615 -2.970 0.727 RESID 38 (P): ----- 0.458 -0.608 -0.280 0.589 ----- RESID 39 (C): -5.745 -0.010 -2.410 -2.123 17.581 -0.548 RESID 40 (E): -2.998 -0.205 -1.719 -0.291 1.583 -1.620 RESID 41 (V): -9.109 0.424 0.411 -2.023 1.511 -0.204 RESID 42 (E): 2.847 0.385 ----- 0.273 0.371 0.041 RESID 43 (P): ----- 0.106 -0.652 -0.013 -1.088 ----- RESID 44 (N): -1.176 0.120 0.416 -0.920 -0.539 0.225 RESID 45 (E): 0.396 0.039 -0.023 -0.026 -0.689 0.502 RESID 46 (N): -1.204 0.102 0.000 -0.725 0.825 -0.181 RESID 47 (G): 0.754 ----- -0.040 0.945 ----- 0.358 RESID 48 (I): 1.259 -0.447 0.532 -0.057 -1.301 0.052 RESID 49 (Y): 6.165 -0.289 -1.007 1.791 -2.804 -0.230 RESID 50 (S): 4.879 0.081 -0.079 1.853 -0.860 1.877 RESID 51 (Q): 1.433 -0.240 -2.052 0.442 3.285 2.340 RESID 52 (H): 0.997 0.030 -2.307 -2.517 3.372 0.766 RESID 53 (C): -6.870 -0.069 ----- -4.955 10.843 -1.192 RESID 54 (P): ----- 0.592 -1.818 1.219 -0.024 ----- RESID 55 (C): -1.846 -0.229 -1.052 -5.321 17.296 -0.191 RESID 56 (G): -4.627 ----- -2.152 -1.408 ----- 0.155 RESID 57 (E): -2.869 -0.514 1.072 2.314 0.358 0.131 RESID 58 (G): 3.169 ----- 0.615 0.124 ----- 0.627 RESID 59 (L): 1.086 0.336 -0.309 -0.115 1.616 -0.053 RESID 60 (S): -0.015 0.124 0.445 -0.818 0.238 0.928 RESID 61 (C): 1.157 0.131 -1.757 -3.916 11.518 0.049 RESID 62 (T): 5.950 -0.190 -0.835 0.855 0.311 -0.344 RESID 63 (K): -2.698 0.240 -0.098 -0.241 -0.675 -0.120 RESID 64 (V): 0.074 0.015 1.227 -0.131 0.034 0.026 RESID 65 (G): 0.517 ----- -0.004 -0.444 ----- 0.235 RESID 66 (E): 1.433 0.164 ----- -1.059 -0.526 0.241 RESID 67 (P): ----- 0.609 0.278 -1.478 1.276 ----- RESID 68 (N): 4.519 -0.276 -0.695 1.361 0.490 0.220 RESID 69 (K): -5.591 -0.258 -0.647 1.165 -0.342 -0.113 RESID 70 (L): 1.794 0.331 2.015 -0.591 -0.780 -0.320 RESID 71 (R): 0.156 -0.009 1.520 -0.753 1.374 0.212 RESID 72 (C): -4.538 0.457 2.035 -5.712 14.100 -0.066 RESID 73 (Q): 1.420 0.071 -0.100 0.211 0.055 1.074 RESID 74 (E): -3.266 0.004 0.401 0.779 0.709 0.246 RESID 75 (E): -3.198 0.052 -0.114 -0.202 -0.143 0.182 DATA CS_STAT_INFO N RMS: 3.000 ppm Count: 67 Average Difference: 0.163 +/- 3.018 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 83 Average Difference: -0.039 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 1.099 ppm Count: 64 Average Difference: 0.071 +/- 1.105 ppm DATA CS_STAT_INFO CA RMS: 1.824 ppm Count: 73 Average Difference: 0.333 +/- 1.806 ppm DATA CS_STAT_INFO CB RMS: 5.219 ppm Count: 65 Average Difference: -1.933 +/- 4.886 ppm DATA CS_STAT_INFO HN RMS: 0.619 ppm Count: 67 Average Difference: -0.187 +/- 0.594 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.677 121.677 123.189 -1.512 RESID 2 (V): HA 4.295 4.295 4.261 0.034 RESID 2 (V): C 174.704 174.704 175.161 -0.457 RESID 2 (V): CA 62.162 62.162 62.883 -0.721 RESID 2 (V): CB 33.868 33.868 32.602 1.266 RESID 2 (V): H 8.624 8.624 8.816 -0.192 RESID 3 (T): N 119.822 119.822 122.875 -3.053 RESID 3 (T): HA 4.795 4.795 5.034 -0.239 RESID 3 (T): CA 61.046 61.046 61.657 -0.611 RESID 3 (T): CB 70.494 70.494 69.916 0.578 RESID 3 (T): H 8.231 8.231 8.358 -0.127 RESID 4 (C): N 122.836 122.836 123.709 -0.873 RESID 4 (C): HA 4.966 4.966 4.668 0.298 RESID 4 (C): C 175.697 175.697 175.550 0.147 RESID 4 (C): CA 52.870 52.870 58.818 -5.948 RESID 4 (C): CB 38.872 38.872 30.489 8.383 RESID 4 (C): H 8.892 8.892 8.861 0.031 RESID 5 (G): N 118.846 118.846 111.036 7.810 RESID 5 (G): C 175.371 175.371 174.897 0.474 RESID 5 (G): CA 47.335 47.335 45.380 1.955 RESID 5 (G): H 9.717 9.717 8.847 0.870 RESID 6 (G): N 105.079 105.079 105.342 -0.263 RESID 6 (G): C 173.435 173.435 173.695 -0.260 RESID 6 (G): CA 44.893 44.893 44.846 0.047 RESID 6 (G): H 8.486 8.486 8.413 0.073 RESID 7 (K): N 119.945 119.945 118.342 1.603 RESID 7 (K): HA 4.595 4.595 4.460 0.135 RESID 7 (K): C 174.892 174.892 174.324 0.568 RESID 7 (K): CA 54.257 54.257 55.106 -0.849 RESID 7 (K): CB 34.235 34.235 36.117 -1.882 RESID 7 (K): H 7.443 7.443 7.475 -0.032 RESID 8 (Q): N 122.168 122.168 120.799 1.369 RESID 8 (Q): HA 4.425 4.425 4.939 -0.514 RESID 8 (Q): C 176.520 176.520 175.702 0.818 RESID 8 (Q): CA 55.891 55.891 55.642 0.249 RESID 8 (Q): CB 29.176 29.176 30.090 -0.914 RESID 8 (Q): H 8.640 8.640 8.477 0.163 RESID 9 (C): N 124.437 124.437 123.680 0.757 RESID 9 (C): HA 4.948 4.948 4.678 0.270 RESID 9 (C): C 176.331 176.331 174.667 1.664 RESID 9 (C): CA 52.336 52.336 58.328 -5.992 RESID 9 (C): CB 36.773 36.773 29.816 6.957 RESID 9 (C): H 8.758 8.758 8.747 0.011 RESID 10 (K): N 122.375 122.375 122.478 -0.103 RESID 10 (K): HA 4.419 4.419 4.320 0.099 RESID 10 (K): CA 55.861 55.861 55.739 0.122 RESID 10 (K): CB 30.876 30.876 31.803 -0.927 RESID 10 (K): H 8.878 8.878 8.521 0.357 RESID 11 (P): HA 4.346 4.346 4.389 -0.043 RESID 11 (P): C 175.600 175.600 176.885 -1.285 RESID 11 (P): CA 64.060 64.060 63.115 0.945 RESID 11 (P): CB 32.059 32.059 32.359 -0.300 RESID 12 (N): N 116.452 116.452 114.151 2.301 RESID 12 (N): HA 4.375 4.375 4.322 0.053 RESID 12 (N): C 174.843 174.843 173.450 1.393 RESID 12 (N): CA 54.064 54.064 54.478 -0.414 RESID 12 (N): CB 36.825 36.825 37.607 -0.782 RESID 12 (N): H 8.740 8.740 8.832 -0.092 RESID 13 (S): N 114.112 114.112 112.021 2.091 RESID 13 (S): HA 5.534 5.534 5.217 0.317 RESID 13 (S): C 171.947 171.947 173.978 -2.031 RESID 13 (S): CA 58.262 58.262 57.370 0.892 RESID 13 (S): CB 67.397 67.397 65.576 1.821 RESID 13 (S): H 7.941 7.941 7.659 0.282 RESID 14 (C): N 120.894 120.894 120.384 0.510 RESID 14 (C): HA 5.126 5.126 4.766 0.360 RESID 14 (C): CA 56.032 56.032 56.871 -0.839 RESID 14 (C): CB 42.371 42.371 29.802 12.569 RESID 14 (C): H 9.868 9.868 8.105 1.763 RESID 15 (C): N 118.121 118.121 121.240 -3.119 RESID 15 (C): HA 5.528 5.528 5.006 0.522 RESID 15 (C): CB 38.295 38.295 26.474 11.822 RESID 15 (C): H 8.957 8.957 8.975 -0.018 RESID 16 (V): N 120.961 120.961 119.558 1.403 RESID 16 (V): HA 4.854 4.854 4.841 0.013 RESID 16 (V): C 175.555 175.555 174.416 1.139 RESID 16 (V): CA 58.847 58.847 59.154 -0.307 RESID 16 (V): CB 34.657 34.657 33.809 0.849 RESID 16 (V): H 8.926 8.926 8.645 0.281 RESID 17 (Q): N 121.824 121.824 126.739 -4.915 RESID 17 (Q): HA 4.150 4.150 4.490 -0.340 RESID 17 (Q): C 174.889 174.889 174.120 0.769 RESID 17 (Q): CA 56.677 56.677 54.764 1.913 RESID 17 (Q): CB 30.632 30.632 29.676 0.956 RESID 17 (Q): H 8.310 8.310 8.796 -0.486 RESID 18 (N): N 120.596 120.596 125.087 -4.491 RESID 18 (N): HA 4.677 4.677 4.923 -0.246 RESID 18 (N): C 175.315 175.315 173.610 1.705 RESID 18 (N): CA 53.349 53.349 53.326 0.023 RESID 18 (N): CB 39.089 39.089 41.166 -2.078 RESID 18 (N): H 8.668 8.668 8.529 0.139 RESID 19 (S): N 116.881 116.881 116.190 0.691 RESID 19 (S): HA 4.374 4.374 4.594 -0.220 RESID 19 (S): C 174.661 174.661 174.084 0.577 RESID 19 (S): CA 58.809 58.809 57.397 1.412 RESID 19 (S): CB 63.800 63.800 64.943 -1.143 RESID 19 (S): H 8.444 8.444 8.119 0.325 RESID 20 (H): N 120.164 120.164 120.626 -0.462 RESID 20 (H): HA 4.688 4.688 4.742 -0.054 RESID 20 (H): C 175.089 175.089 175.845 -0.756 RESID 20 (H): CA 55.800 55.800 55.812 -0.012 RESID 20 (H): CB 29.470 29.470 29.582 -0.112 RESID 20 (H): H 8.506 8.506 8.580 -0.074 RESID 21 (G): N 109.894 109.894 106.446 3.448 RESID 21 (G): C 174.060 174.060 174.890 -0.830 RESID 21 (G): CA 45.429 45.429 45.629 -0.200 RESID 21 (G): H 8.294 8.294 8.432 -0.138 RESID 22 (K): N 120.838 120.838 119.946 0.892 RESID 22 (K): HA 4.308 4.308 4.404 -0.096 RESID 22 (K): C 177.137 177.137 177.442 -0.305 RESID 22 (K): CA 56.371 56.371 56.398 -0.027 RESID 22 (K): CB 32.558 32.558 32.754 -0.196 RESID 22 (K): H 8.325 8.325 8.411 -0.086 RESID 23 (G): N 110.032 110.032 107.371 2.661 RESID 23 (G): C 173.966 173.966 173.929 0.037 RESID 23 (G): CA 45.213 45.213 44.800 0.413 RESID 23 (G): H 8.400 8.400 8.065 0.335 RESID 24 (K): N 120.590 120.590 121.488 -0.898 RESID 24 (K): HA 4.360 4.360 4.552 -0.192 RESID 24 (K): C 176.125 176.125 175.007 1.118 RESID 24 (K): CA 56.047 56.047 55.453 0.594 RESID 24 (K): CB 32.997 32.997 33.545 -0.548 RESID 24 (K): H 8.150 8.150 7.925 0.225 RESID 25 (D): N 121.857 121.857 123.197 -1.340 RESID 25 (D): HA 4.689 4.689 4.343 0.346 RESID 25 (D): C 175.782 175.782 175.827 -0.045 RESID 25 (D): CA 54.024 54.024 54.814 -0.790 RESID 25 (D): CB 41.872 41.872 40.851 1.021 RESID 25 (D): H 8.348 8.348 8.561 -0.213 RESID 26 (S): N 116.768 116.768 118.224 -1.456 RESID 26 (S): HA 4.754 4.754 4.722 0.032 RESID 26 (S): CA 56.681 56.681 54.874 1.807 RESID 26 (S): CB 63.435 63.435 64.077 -0.642 RESID 26 (S): H 8.332 8.332 8.227 0.105 RESID 27 (P): HA 4.758 4.758 4.826 -0.068 RESID 27 (P): C 175.545 175.545 176.158 -0.613 RESID 27 (P): CA 63.071 63.071 62.855 0.216 RESID 27 (P): CB 32.542 32.542 32.591 -0.049 RESID 28 (R): N 119.387 119.387 118.932 0.455 RESID 28 (R): HA 4.750 4.750 4.658 0.092 RESID 28 (R): C 175.084 175.084 174.358 0.726 RESID 28 (R): CA 54.233 54.233 54.248 -0.015 RESID 28 (R): CB 34.066 34.066 34.288 -0.221 RESID 28 (R): H 8.981 8.981 8.680 0.301 RESID 29 (C): N 121.336 121.336 121.050 0.286 RESID 29 (C): HA 5.105 5.105 4.939 0.166 RESID 29 (C): C 175.530 175.530 175.272 0.258 RESID 29 (C): CA 56.220 56.220 57.745 -1.526 RESID 29 (C): CB 41.115 41.115 25.937 15.178 RESID 29 (C): H 8.552 8.552 8.684 -0.132 RESID 30 (H): N 126.593 126.593 125.132 1.461 RESID 30 (H): HA 5.024 5.024 5.048 -0.024 RESID 30 (H): CA 54.056 54.056 53.979 0.077 RESID 30 (H): CB 34.719 34.719 32.197 2.522 RESID 30 (H): H 9.596 9.596 8.494 1.102 RESID 31 (P): HA 4.761 4.761 4.572 0.189 RESID 31 (P): C 177.727 177.727 176.401 1.326 RESID 31 (P): CA 63.070 63.070 62.651 0.419 RESID 31 (P): CB 32.474 32.474 33.091 -0.617 RESID 32 (L): N 119.176 119.176 121.030 -1.854 RESID 32 (L): HA 3.997 3.997 4.081 -0.084 RESID 32 (L): C 178.347 178.347 178.169 0.178 RESID 32 (L): CA 55.241 55.241 55.114 0.127 RESID 32 (L): CB 41.350 41.350 42.145 -0.795 RESID 32 (L): H 7.784 7.784 7.801 -0.017 RESID 33 (G): N 108.803 108.803 109.198 -0.395 RESID 33 (G): C 174.236 174.236 172.887 1.349 RESID 33 (G): CA 47.661 47.661 44.699 2.962 RESID 33 (G): H 8.650 8.650 8.050 0.600 RESID 34 (K): N 122.519 122.519 119.697 2.822 RESID 34 (K): HA 4.321 4.321 5.091 -0.770 RESID 34 (K): C 175.600 175.600 175.506 0.094 RESID 34 (K): CA 54.155 54.155 54.477 -0.322 RESID 34 (K): CB 34.504 34.504 34.801 -0.297 RESID 34 (K): H 8.181 8.181 7.929 0.252 RESID 35 (L): N 120.853 120.853 120.604 0.249 RESID 35 (L): HA 3.413 3.413 4.166 -0.753 RESID 35 (L): C 176.480 176.480 177.240 -0.760 RESID 35 (L): CA 57.784 57.784 55.282 2.502 RESID 35 (L): CB 42.114 42.114 42.737 -0.623 RESID 35 (L): H 8.257 8.257 8.240 0.017 RESID 36 (N): N 117.105 117.105 117.683 -0.578 RESID 36 (N): HA 4.224 4.224 4.281 -0.057 RESID 36 (N): C 174.567 174.567 173.691 0.876 RESID 36 (N): CA 55.874 55.874 55.108 0.766 RESID 36 (N): CB 37.437 37.437 37.529 -0.092 RESID 36 (N): H 8.985 8.985 8.632 0.353 RESID 37 (N): N 118.952 118.952 117.298 1.654 RESID 37 (N): HA 4.906 4.906 5.145 -0.239 RESID 37 (N): CA 51.807 51.807 51.464 0.343 RESID 37 (N): CB 38.386 38.386 40.812 -2.426 RESID 37 (N): H 8.324 8.324 7.560 0.764 RESID 38 (P): HA 4.896 4.896 4.352 0.544 RESID 38 (P): C 174.716 174.716 175.380 -0.664 RESID 38 (P): CA 62.411 62.411 62.856 -0.445 RESID 38 (P): CB 31.320 31.320 31.092 0.228 RESID 39 (C): N 114.232 114.232 119.794 -5.562 RESID 39 (C): HA 4.964 4.964 4.932 0.032 RESID 39 (C): C 170.806 170.806 173.093 -2.287 RESID 39 (C): CA 53.759 53.759 55.950 -2.192 RESID 39 (C): CB 48.207 48.207 30.782 17.425 RESID 39 (C): H 7.165 7.165 7.840 -0.675 RESID 40 (E): N 117.461 117.461 120.867 -3.406 RESID 40 (E): HA 4.491 4.491 4.684 -0.193 RESID 40 (E): C 174.666 174.666 176.401 -1.735 RESID 40 (E): CA 54.967 54.967 55.096 -0.129 RESID 40 (E): CB 34.744 34.744 32.850 1.894 RESID 40 (E): H 6.769 6.769 8.321 -1.552 RESID 41 (V): N 114.051 114.051 123.354 -9.303 RESID 41 (V): HA 4.286 4.286 3.875 0.411 RESID 41 (V): C 176.533 176.533 176.488 0.045 RESID 41 (V): CA 63.021 63.021 65.219 -2.198 RESID 41 (V): CB 33.696 33.696 32.111 1.585 RESID 41 (V): H 8.412 8.412 8.620 -0.208 RESID 42 (E): N 119.921 119.921 115.879 4.042 RESID 42 (E): HA 5.101 5.101 4.721 0.380 RESID 42 (E): CA 53.084 53.084 53.114 -0.029 RESID 42 (E): CB 31.691 31.691 31.630 0.061 RESID 42 (E): H 7.953 7.953 7.957 -0.004 RESID 43 (P): HA 3.886 3.886 3.711 0.175 RESID 43 (P): C 175.662 175.662 176.318 -0.656 RESID 43 (P): CA 62.259 62.259 62.187 0.072 RESID 43 (P): CB 31.149 31.149 32.135 -0.986 RESID 44 (N): N 115.849 115.849 117.187 -1.338 RESID 44 (N): HA 4.619 4.619 4.534 0.085 RESID 44 (N): C 176.956 176.956 176.636 0.320 RESID 44 (N): CA 51.751 51.751 52.386 -0.635 RESID 44 (N): CB 37.966 37.966 38.437 -0.471 RESID 44 (N): H 8.075 8.075 7.924 0.151 RESID 45 (E): N 117.926 117.926 118.720 -0.794 RESID 45 (E): HA 4.102 4.102 4.054 0.048 RESID 45 (E): C 176.477 176.477 176.832 -0.355 RESID 45 (E): CA 58.802 58.802 58.724 0.078 RESID 45 (E): CB 28.686 28.686 29.393 -0.707 RESID 45 (E): H 9.216 9.216 8.678 0.538 RESID 46 (N): N 116.435 116.435 116.358 0.077 RESID 46 (N): HA 4.880 4.880 4.808 0.072 RESID 46 (N): C 175.308 175.308 175.420 -0.112 RESID 46 (N): CA 52.852 52.852 53.717 -0.865 RESID 46 (N): CB 39.520 39.520 39.067 0.453 RESID 46 (N): H 7.894 7.894 8.074 -0.180 RESID 47 (G): N 107.490 107.490 106.581 0.909 RESID 47 (G): C 172.910 172.910 172.930 -0.020 RESID 47 (G): CA 45.912 45.912 44.951 0.961 RESID 47 (G): H 8.197 8.197 7.839 0.358 RESID 48 (I): N 120.052 120.052 118.673 1.379 RESID 48 (I): HA 4.077 4.077 4.485 -0.408 RESID 48 (I): C 175.172 175.172 174.618 0.554 RESID 48 (I): CA 59.968 59.968 59.975 -0.007 RESID 48 (I): CB 38.918 38.918 40.262 -1.344 RESID 48 (I): H 7.396 7.396 7.334 0.062 RESID 49 (Y): N 129.078 129.078 122.527 6.551 RESID 49 (Y): HA 4.407 4.407 4.685 -0.278 RESID 49 (Y): C 174.986 174.986 176.111 -1.125 RESID 49 (Y): CA 59.733 59.733 58.399 1.334 RESID 49 (Y): CB 38.061 38.061 40.696 -2.635 RESID 49 (Y): H 8.852 8.852 9.122 -0.270 RESID 50 (S): N 119.729 119.729 114.431 5.298 RESID 50 (S): HA 4.516 4.516 4.531 -0.015 RESID 50 (S): C 174.953 174.953 174.924 0.029 RESID 50 (S): CA 61.735 61.735 59.970 1.765 RESID 50 (S): CB 63.133 63.133 64.402 -1.269 RESID 50 (S): H 10.671 10.671 8.827 1.844 RESID 51 (Q): N 118.471 118.471 116.602 1.869 RESID 51 (Q): HA 4.010 4.010 4.247 -0.237 RESID 51 (Q): C 173.612 173.612 175.862 -2.250 RESID 51 (Q): CA 56.839 56.839 56.066 0.773 RESID 51 (Q): CB 32.892 32.892 29.881 3.011 RESID 51 (Q): H 10.268 10.268 7.874 2.394 RESID 52 (H): N 117.131 117.131 116.847 0.284 RESID 52 (H): HA 4.616 4.616 4.619 -0.003 RESID 52 (H): C 172.078 172.078 174.116 -2.038 RESID 52 (H): CA 53.582 53.582 56.215 -2.633 RESID 52 (H): CB 34.138 34.138 30.732 3.406 RESID 52 (H): H 8.370 8.370 7.606 0.764 RESID 53 (C): N 112.231 112.231 119.088 -6.857 RESID 53 (C): HA 4.416 4.416 4.480 -0.064 RESID 53 (C): CA 51.710 51.710 56.651 -4.941 RESID 53 (C): CB 39.673 39.673 28.830 10.843 RESID 53 (C): H 7.636 7.636 8.821 -1.185 RESID 54 (P): HA 5.002 5.002 4.395 0.607 RESID 54 (P): C 174.863 174.863 176.594 -1.731 RESID 54 (P): CA 63.476 63.476 62.242 1.234 RESID 54 (P): CB 32.414 32.414 32.441 -0.027 RESID 55 (C): N 116.464 116.464 118.281 -1.817 RESID 55 (C): HA 4.154 4.154 4.397 -0.243 RESID 55 (C): C 175.032 175.032 176.119 -1.087 RESID 55 (C): CA 56.052 56.052 61.266 -5.214 RESID 55 (C): CB 43.487 43.487 26.122 17.365 RESID 55 (C): H 8.571 8.571 8.757 -0.186 RESID 56 (G): N 107.523 107.523 112.594 -5.071 RESID 56 (G): C 171.606 171.606 173.508 -1.902 RESID 56 (G): CA 44.069 44.069 45.421 -1.352 RESID 56 (G): H 8.812 8.812 8.677 0.135 RESID 57 (E): N 116.413 116.413 119.625 -3.212 RESID 57 (E): HA 3.978 3.978 4.454 -0.476 RESID 57 (E): C 177.505 177.505 176.394 1.111 RESID 57 (E): CA 57.907 57.907 55.522 2.385 RESID 57 (E): CB 29.787 29.787 29.387 0.400 RESID 57 (E): H 8.151 8.151 7.982 0.169 RESID 58 (G): N 111.817 111.817 108.692 3.125 RESID 58 (G): C 173.733 173.733 173.113 0.620 RESID 58 (G): CA 45.303 45.303 45.178 0.125 RESID 58 (G): H 8.888 8.888 8.233 0.655 RESID 59 (L): N 119.973 119.973 118.762 1.211 RESID 59 (L): HA 4.964 4.964 4.637 0.327 RESID 59 (L): C 175.593 175.593 175.899 -0.306 RESID 59 (L): CA 53.205 53.205 53.185 0.020 RESID 59 (L): CB 45.805 45.805 44.119 1.686 RESID 59 (L): H 7.649 7.649 7.699 -0.050 RESID 60 (S): N 114.284 114.284 114.511 -0.227 RESID 60 (S): HA 4.684 4.684 4.587 0.097 RESID 60 (S): C 174.283 174.283 173.666 0.617 RESID 60 (S): CA 56.657 56.657 56.984 -0.327 RESID 60 (S): CB 65.563 65.563 65.503 0.060 RESID 60 (S): H 9.224 9.224 8.341 0.883 RESID 61 (C): N 128.535 128.535 127.074 1.461 RESID 61 (C): HA 4.667 4.667 4.709 -0.042 RESID 61 (C): C 173.159 173.159 175.082 -1.923 RESID 61 (C): CA 56.023 56.023 59.440 -3.417 RESID 61 (C): CB 36.957 36.957 25.349 11.608 RESID 61 (C): H 8.974 8.974 8.971 0.003 RESID 62 (T): N 127.057 127.057 121.112 5.945 RESID 62 (T): HA 4.398 4.398 4.611 -0.213 RESID 62 (T): C 172.225 172.225 172.984 -0.759 RESID 62 (T): CA 61.913 61.913 60.892 1.021 RESID 62 (T): CB 71.935 71.935 71.702 0.233 RESID 62 (T): H 8.511 8.511 8.985 -0.474 RESID 63 (K): N 126.629 126.629 129.153 -2.524 RESID 63 (K): HA 4.653 4.653 4.445 0.208 RESID 63 (K): C 176.687 176.687 176.663 0.024 RESID 63 (K): CA 57.197 57.197 56.577 0.620 RESID 63 (K): CB 31.865 31.865 32.551 -0.686 RESID 63 (K): H 8.703 8.703 8.794 -0.091 RESID 64 (V): N 121.648 121.648 122.244 -0.596 RESID 64 (V): HA 4.553 4.553 4.514 0.039 RESID 64 (V): C 175.765 175.765 175.764 0.001 RESID 64 (V): CA 60.679 60.679 61.425 -0.745 RESID 64 (V): CB 32.739 32.739 32.947 -0.208 RESID 64 (V): H 8.970 8.970 8.769 0.201 RESID 65 (G): N 109.277 109.277 108.982 0.295 RESID 65 (G): C 171.482 171.482 172.369 -0.887 RESID 65 (G): CA 44.999 44.999 44.294 0.705 RESID 65 (G): H 7.676 7.676 7.487 0.189 RESID 66 (E): N 118.752 118.752 117.287 1.465 RESID 66 (E): HA 4.871 4.871 4.833 0.038 RESID 66 (E): CA 53.395 53.395 53.502 -0.107 RESID 66 (E): CB 30.503 30.503 29.932 0.571 RESID 66 (E): H 8.567 8.567 8.295 0.272 RESID 67 (P): HA 4.981 4.981 4.292 0.689 RESID 67 (P): C 176.621 176.621 176.162 0.459 RESID 67 (P): CA 62.823 62.823 64.261 -1.438 RESID 67 (P): CB 33.399 33.399 32.242 1.157 RESID 68 (N): N 121.782 121.782 113.602 8.180 RESID 68 (N): HA 4.463 4.463 4.771 -0.308 RESID 68 (N): C 173.209 173.209 174.216 -1.007 RESID 68 (N): CA 54.001 54.001 52.165 1.836 RESID 68 (N): CB 38.618 38.618 38.703 -0.085 RESID 68 (N): H 8.463 8.463 8.116 0.347 RESID 69 (K): N 120.130 120.130 123.852 -3.722 RESID 69 (K): HA 4.258 4.258 4.292 -0.034 RESID 69 (K): C 174.142 174.142 175.094 -0.952 RESID 69 (K): CA 56.249 56.249 55.990 0.259 RESID 69 (K): CB 32.283 32.283 31.659 0.624 RESID 69 (K): H 7.919 7.919 7.695 0.224 RESID 70 (L): N 128.061 128.061 125.520 2.541 RESID 70 (L): HA 5.061 5.061 4.608 0.453 RESID 70 (L): C 178.321 178.321 176.748 1.573 RESID 70 (L): CA 53.932 53.932 55.185 -1.253 RESID 70 (L): CB 43.034 43.034 42.824 0.210 RESID 70 (L): H 8.124 8.124 7.926 0.198 RESID 71 (R): N 122.594 122.594 119.447 3.147 RESID 71 (R): HA 5.014 5.014 4.757 0.257 RESID 71 (R): C 176.757 176.757 174.600 2.157 RESID 71 (R): CA 53.604 53.604 54.498 -0.894 RESID 71 (R): CB 35.827 35.827 35.175 0.652 RESID 71 (R): H 9.143 9.143 8.776 0.367 RESID 72 (C): N 119.113 119.113 120.270 -1.157 RESID 72 (C): HA 5.013 5.013 4.771 0.242 RESID 72 (C): C 175.776 175.776 174.013 1.763 RESID 72 (C): CA 54.978 54.978 60.435 -5.457 RESID 72 (C): CB 40.923 40.923 26.595 14.328 RESID 72 (C): H 8.512 8.512 8.383 0.129 RESID 73 (Q): N 125.642 125.642 124.820 0.822 RESID 73 (Q): HA 4.736 4.736 4.555 0.181 RESID 73 (Q): C 174.367 174.367 174.129 0.238 RESID 73 (Q): CA 54.148 54.148 53.685 0.463 RESID 73 (Q): CB 33.236 33.236 32.726 0.510 RESID 73 (Q): H 9.228 9.228 8.395 0.833 RESID 74 (E): N 121.726 121.726 125.250 -3.524 RESID 74 (E): HA 4.293 4.293 4.234 0.059 RESID 74 (E): C 176.630 176.630 176.289 0.341 RESID 74 (E): CA 57.708 57.708 56.930 0.778 RESID 74 (E): CB 30.034 30.034 29.376 0.658 RESID 74 (E): H 8.949 8.949 8.712 0.237 RESID 75 (E): N 123.739 123.739 126.675 -2.936 RESID 75 (E): HA 4.261 4.261 4.203 0.058 RESID 75 (E): C 175.368 175.368 175.658 -0.290 RESID 75 (E): CA 56.714 56.714 56.894 -0.180 RESID 75 (E): CB 30.493 30.493 30.802 -0.309 RESID 75 (E): H 8.240 8.240 8.071 0.169 N HA C CA CB H RESID 3 (T): -3.053 -0.239 ----- -0.611 0.578 -0.127 RESID 4 (C): -0.873 0.298 0.147 -5.948 8.383 0.031 RESID 5 (G): 7.810 ----- 0.474 1.955 ----- 0.870 RESID 6 (G): -0.263 ----- -0.260 0.047 ----- 0.073 RESID 7 (K): 1.603 0.135 0.568 -0.849 -1.882 -0.032 RESID 8 (Q): 1.369 -0.514 0.818 0.249 -0.914 0.163 RESID 9 (C): 0.757 0.270 1.664 -5.992 6.957 0.011 RESID 10 (K): -0.103 0.099 ----- 0.122 -0.927 0.357 RESID 11 (P): ----- -0.043 -1.285 0.945 -0.300 ----- RESID 12 (N): 2.301 0.053 1.393 -0.414 -0.782 -0.092 RESID 13 (S): 2.091 0.317 -2.031 0.892 1.821 0.282 RESID 14 (C): 0.510 0.360 ----- -0.839 12.569 1.763 RESID 15 (C): -3.119 0.522 ----- ----- 11.822 -0.018 RESID 16 (V): 1.403 0.013 1.139 -0.307 0.849 0.281 RESID 17 (Q): -4.915 -0.340 0.769 1.913 0.956 -0.486 RESID 18 (N): -4.491 -0.246 1.705 0.023 -2.078 0.139 RESID 19 (S): 0.691 -0.220 0.577 1.412 -1.143 0.325 RESID 20 (H): -0.462 -0.054 -0.756 -0.012 -0.112 -0.074 RESID 21 (G): 3.448 ----- -0.830 -0.200 ----- -0.138 RESID 22 (K): 0.892 -0.096 -0.305 -0.027 -0.196 -0.086 RESID 23 (G): 2.661 ----- 0.037 0.413 ----- 0.335 RESID 24 (K): -0.898 -0.192 1.118 0.594 -0.548 0.225 RESID 25 (D): -1.340 0.346 -0.045 -0.790 1.021 -0.213 RESID 26 (S): -1.456 0.032 ----- 1.807 -0.642 0.105 RESID 27 (P): ----- -0.068 -0.613 0.216 -0.049 ----- RESID 28 (R): 0.455 0.092 0.726 -0.015 -0.221 0.301 RESID 29 (C): 0.286 0.166 0.258 -1.526 15.178 -0.132 RESID 30 (H): 1.461 -0.024 ----- 0.077 2.522 1.102 RESID 31 (P): ----- 0.189 1.326 0.419 -0.617 ----- RESID 32 (L): -1.854 -0.084 0.178 0.127 -0.795 -0.017 RESID 33 (G): -0.395 ----- 1.349 2.962 ----- 0.600 RESID 34 (K): 2.822 -0.770 0.094 -0.322 -0.297 0.252 RESID 35 (L): 0.249 -0.753 -0.760 2.502 -0.623 0.017 RESID 36 (N): -0.578 -0.057 0.876 0.766 -0.092 0.353 RESID 37 (N): 1.654 -0.239 ----- 0.343 -2.426 0.764 RESID 38 (P): ----- 0.544 -0.664 -0.445 0.228 ----- RESID 39 (C): -5.562 0.032 -2.287 -2.192 17.425 -0.675 RESID 40 (E): -3.406 -0.193 -1.735 -0.129 1.894 -1.552 RESID 41 (V): -9.303 0.411 0.045 -2.198 1.585 -0.208 RESID 42 (E): 4.042 0.380 ----- -0.029 0.061 -0.004 RESID 43 (P): ----- 0.175 -0.656 0.072 -0.986 ----- RESID 44 (N): -1.338 0.085 0.320 -0.635 -0.471 0.151 RESID 45 (E): -0.794 0.048 -0.355 0.078 -0.707 0.538 RESID 46 (N): 0.077 0.072 -0.112 -0.865 0.453 -0.180 RESID 47 (G): 0.909 ----- -0.020 0.961 ----- 0.358 RESID 48 (I): 1.379 -0.408 0.554 -0.007 -1.344 0.062 RESID 49 (Y): 6.551 -0.278 -1.125 1.334 -2.635 -0.270 RESID 50 (S): 5.298 -0.015 0.029 1.765 -1.269 1.844 RESID 51 (Q): 1.869 -0.237 -2.250 0.773 3.011 2.394 RESID 52 (H): 0.284 -0.003 -2.038 -2.633 3.406 0.764 RESID 53 (C): -6.857 -0.064 ----- -4.941 10.843 -1.185 RESID 54 (P): ----- 0.607 -1.731 1.234 -0.027 ----- RESID 55 (C): -1.817 -0.243 -1.087 -5.214 17.365 -0.186 RESID 56 (G): -5.071 ----- -1.902 -1.352 ----- 0.135 RESID 57 (E): -3.212 -0.476 1.111 2.385 0.400 0.169 RESID 58 (G): 3.125 ----- 0.620 0.125 ----- 0.655 RESID 59 (L): 1.211 0.327 -0.306 0.020 1.686 -0.050 RESID 60 (S): -0.227 0.097 0.617 -0.327 0.060 0.883 RESID 61 (C): 1.461 -0.042 -1.923 -3.417 11.608 0.003 RESID 62 (T): 5.945 -0.213 -0.759 1.021 0.233 -0.474 RESID 63 (K): -2.524 0.208 0.024 0.620 -0.686 -0.091 RESID 64 (V): -0.596 0.039 0.001 -0.745 -0.208 0.201 RESID 65 (G): 0.295 ----- -0.887 0.705 ----- 0.189 RESID 66 (E): 1.465 0.038 ----- -0.107 0.571 0.272 RESID 67 (P): ----- 0.689 0.459 -1.438 1.157 ----- RESID 68 (N): 8.180 -0.308 -1.007 1.836 -0.085 0.347 RESID 69 (K): -3.722 -0.034 -0.952 0.259 0.624 0.224 RESID 70 (L): 2.541 0.453 1.573 -1.253 0.210 0.198 RESID 71 (R): 3.147 0.257 2.157 -0.894 0.652 0.367 RESID 72 (C): -1.157 0.242 1.763 -5.457 14.328 0.129 RESID 73 (Q): 0.822 0.181 0.238 0.463 0.510 0.833 RESID 74 (E): -3.524 0.059 0.341 0.778 0.658 0.237 RESID 75 (E): -2.936 0.058 -0.290 -0.180 -0.309 0.169 DATA CS_STAT_INFO N RMS: 3.177 ppm Count: 67 Average Difference: -0.055 +/- 3.200 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 83 Average Difference: -0.048 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 1.071 ppm Count: 64 Average Difference: 0.068 +/- 1.077 ppm DATA CS_STAT_INFO CA RMS: 1.835 ppm Count: 73 Average Difference: 0.285 +/- 1.825 ppm DATA CS_STAT_INFO CB RMS: 5.247 ppm Count: 65 Average Difference: -1.993 +/- 4.892 ppm DATA CS_STAT_INFO HN RMS: 0.607 ppm Count: 67 Average Difference: -0.194 +/- 0.580 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.677 121.677 124.207 -2.530 RESID 2 (V): HA 4.295 4.295 4.193 0.102 RESID 2 (V): C 174.704 174.704 174.648 0.056 RESID 2 (V): CA 62.162 62.162 62.441 -0.279 RESID 2 (V): CB 33.868 33.868 32.824 1.044 RESID 2 (V): H 8.624 8.624 8.728 -0.104 RESID 3 (T): N 119.822 119.822 122.382 -2.560 RESID 3 (T): HA 4.795 4.795 4.865 -0.070 RESID 3 (T): CA 61.046 61.046 61.573 -0.527 RESID 3 (T): CB 70.494 70.494 70.128 0.366 RESID 3 (T): H 8.231 8.231 8.503 -0.272 RESID 4 (C): N 122.836 122.836 125.113 -2.277 RESID 4 (C): HA 4.966 4.966 4.660 0.306 RESID 4 (C): C 175.697 175.697 175.101 0.596 RESID 4 (C): CA 52.870 52.870 58.809 -5.939 RESID 4 (C): CB 38.872 38.872 30.142 8.730 RESID 4 (C): H 8.892 8.892 8.431 0.461 RESID 5 (G): N 118.846 118.846 111.630 7.216 RESID 5 (G): C 175.371 175.371 175.135 0.236 RESID 5 (G): CA 47.335 47.335 45.024 2.311 RESID 5 (G): H 9.717 9.717 8.765 0.952 RESID 6 (G): N 105.079 105.079 106.708 -1.629 RESID 6 (G): C 173.435 173.435 173.731 -0.296 RESID 6 (G): CA 44.893 44.893 44.892 0.000 RESID 6 (G): H 8.486 8.486 8.311 0.175 RESID 7 (K): N 119.945 119.945 119.849 0.096 RESID 7 (K): HA 4.595 4.595 4.564 0.031 RESID 7 (K): C 174.892 174.892 175.109 -0.217 RESID 7 (K): CA 54.257 54.257 55.486 -1.229 RESID 7 (K): CB 34.235 34.235 35.132 -0.897 RESID 7 (K): H 7.443 7.443 7.629 -0.186 RESID 8 (Q): N 122.168 122.168 120.897 1.271 RESID 8 (Q): HA 4.425 4.425 4.901 -0.476 RESID 8 (Q): C 176.520 176.520 175.620 0.900 RESID 8 (Q): CA 55.891 55.891 56.055 -0.164 RESID 8 (Q): CB 29.176 29.176 30.285 -1.109 RESID 8 (Q): H 8.640 8.640 8.430 0.210 RESID 9 (C): N 124.437 124.437 119.715 4.722 RESID 9 (C): HA 4.948 4.948 4.727 0.221 RESID 9 (C): C 176.331 176.331 173.933 2.398 RESID 9 (C): CA 52.336 52.336 58.106 -5.770 RESID 9 (C): CB 36.773 36.773 31.662 5.112 RESID 9 (C): H 8.758 8.758 8.445 0.313 RESID 10 (K): N 122.375 122.375 122.213 0.162 RESID 10 (K): HA 4.419 4.419 4.512 -0.093 RESID 10 (K): CA 55.861 55.861 55.678 0.183 RESID 10 (K): CB 30.876 30.876 32.300 -1.424 RESID 10 (K): H 8.878 8.878 8.646 0.232 RESID 11 (P): HA 4.346 4.346 4.377 -0.031 RESID 11 (P): C 175.600 175.600 176.844 -1.244 RESID 11 (P): CA 64.060 64.060 63.300 0.760 RESID 11 (P): CB 32.059 32.059 32.202 -0.143 RESID 12 (N): N 116.452 116.452 114.630 1.822 RESID 12 (N): HA 4.375 4.375 4.413 -0.038 RESID 12 (N): C 174.843 174.843 173.481 1.362 RESID 12 (N): CA 54.064 54.064 54.290 -0.226 RESID 12 (N): CB 36.825 36.825 37.780 -0.955 RESID 12 (N): H 8.740 8.740 8.732 0.008 RESID 13 (S): N 114.112 114.112 110.275 3.837 RESID 13 (S): HA 5.534 5.534 5.313 0.221 RESID 13 (S): C 171.947 171.947 174.267 -2.320 RESID 13 (S): CA 58.262 58.262 56.538 1.724 RESID 13 (S): CB 67.397 67.397 65.867 1.530 RESID 13 (S): H 7.941 7.941 7.610 0.331 RESID 14 (C): N 120.894 120.894 120.062 0.832 RESID 14 (C): HA 5.126 5.126 4.847 0.279 RESID 14 (C): CA 56.032 56.032 57.061 -1.029 RESID 14 (C): CB 42.371 42.371 30.021 12.350 RESID 14 (C): H 9.868 9.868 8.094 1.774 RESID 15 (C): N 118.121 118.121 120.665 -2.544 RESID 15 (C): HA 5.528 5.528 5.171 0.357 RESID 15 (C): CB 38.295 38.295 26.633 11.662 RESID 15 (C): H 8.957 8.957 8.996 -0.039 RESID 16 (V): N 120.961 120.961 117.841 3.120 RESID 16 (V): HA 4.854 4.854 4.871 -0.017 RESID 16 (V): C 175.555 175.555 174.387 1.168 RESID 16 (V): CA 58.847 58.847 60.295 -1.448 RESID 16 (V): CB 34.657 34.657 34.741 -0.084 RESID 16 (V): H 8.926 8.926 9.142 -0.216 RESID 17 (Q): N 121.824 121.824 125.677 -3.853 RESID 17 (Q): HA 4.150 4.150 4.647 -0.497 RESID 17 (Q): C 174.889 174.889 174.176 0.713 RESID 17 (Q): CA 56.677 56.677 54.373 2.304 RESID 17 (Q): CB 30.632 30.632 30.065 0.567 RESID 17 (Q): H 8.310 8.310 8.380 -0.070 RESID 18 (N): N 120.596 120.596 122.485 -1.889 RESID 18 (N): HA 4.677 4.677 4.866 -0.189 RESID 18 (N): C 175.315 175.315 173.904 1.411 RESID 18 (N): CA 53.349 53.349 52.780 0.569 RESID 18 (N): CB 39.089 39.089 40.703 -1.614 RESID 18 (N): H 8.668 8.668 8.375 0.293 RESID 19 (S): N 116.881 116.881 117.748 -0.867 RESID 19 (S): HA 4.374 4.374 4.796 -0.422 RESID 19 (S): C 174.661 174.661 174.103 0.558 RESID 19 (S): CA 58.809 58.809 56.993 1.816 RESID 19 (S): CB 63.800 63.800 65.338 -1.538 RESID 19 (S): H 8.444 8.444 8.286 0.158 RESID 20 (H): N 120.164 120.164 119.628 0.536 RESID 20 (H): HA 4.688 4.688 4.778 -0.090 RESID 20 (H): C 175.089 175.089 175.392 -0.303 RESID 20 (H): CA 55.800 55.800 55.971 -0.171 RESID 20 (H): CB 29.470 29.470 29.923 -0.453 RESID 20 (H): H 8.506 8.506 8.484 0.022 RESID 21 (G): N 109.894 109.894 107.006 2.888 RESID 21 (G): C 174.060 174.060 175.179 -1.119 RESID 21 (G): CA 45.429 45.429 45.814 -0.385 RESID 21 (G): H 8.294 8.294 8.345 -0.052 RESID 22 (K): N 120.838 120.838 119.634 1.204 RESID 22 (K): HA 4.308 4.308 4.305 0.003 RESID 22 (K): C 177.137 177.137 177.176 -0.039 RESID 22 (K): CA 56.371 56.371 56.500 -0.129 RESID 22 (K): CB 32.558 32.558 33.068 -0.510 RESID 22 (K): H 8.325 8.325 8.345 -0.020 RESID 23 (G): N 110.032 110.032 106.978 3.054 RESID 23 (G): C 173.966 173.966 174.336 -0.370 RESID 23 (G): CA 45.213 45.213 45.303 -0.090 RESID 23 (G): H 8.400 8.400 8.123 0.277 RESID 24 (K): N 120.590 120.590 122.525 -1.935 RESID 24 (K): HA 4.360 4.360 4.537 -0.177 RESID 24 (K): C 176.125 176.125 174.956 1.169 RESID 24 (K): CA 56.047 56.047 55.105 0.942 RESID 24 (K): CB 32.997 32.997 32.686 0.311 RESID 24 (K): H 8.150 8.150 7.922 0.228 RESID 25 (D): N 121.857 121.857 123.541 -1.684 RESID 25 (D): HA 4.689 4.689 4.449 0.240 RESID 25 (D): C 175.782 175.782 176.135 -0.353 RESID 25 (D): CA 54.024 54.024 54.981 -0.957 RESID 25 (D): CB 41.872 41.872 40.872 1.000 RESID 25 (D): H 8.348 8.348 8.505 -0.157 RESID 26 (S): N 116.768 116.768 119.344 -2.576 RESID 26 (S): HA 4.754 4.754 4.738 0.016 RESID 26 (S): CA 56.681 56.681 56.155 0.526 RESID 26 (S): CB 63.435 63.435 64.726 -1.291 RESID 26 (S): H 8.332 8.332 8.550 -0.218 RESID 27 (P): HA 4.758 4.758 4.623 0.135 RESID 27 (P): C 175.545 175.545 175.788 -0.243 RESID 27 (P): CA 63.071 63.071 62.869 0.202 RESID 27 (P): CB 32.542 32.542 32.638 -0.096 RESID 28 (R): N 119.387 119.387 117.781 1.606 RESID 28 (R): HA 4.750 4.750 4.795 -0.045 RESID 28 (R): C 175.084 175.084 174.756 0.328 RESID 28 (R): CA 54.233 54.233 54.496 -0.263 RESID 28 (R): CB 34.066 34.066 35.055 -0.989 RESID 28 (R): H 8.981 8.981 8.877 0.104 RESID 29 (C): N 121.336 121.336 119.016 2.320 RESID 29 (C): HA 5.105 5.105 5.479 -0.374 RESID 29 (C): C 175.530 175.530 174.917 0.613 RESID 29 (C): CA 56.220 56.220 55.722 0.498 RESID 29 (C): CB 41.115 41.115 27.190 13.925 RESID 29 (C): H 8.552 8.552 8.871 -0.319 RESID 30 (H): N 126.593 126.593 125.219 1.374 RESID 30 (H): HA 5.024 5.024 5.018 0.006 RESID 30 (H): CA 54.056 54.056 53.936 0.120 RESID 30 (H): CB 34.719 34.719 33.275 1.444 RESID 30 (H): H 9.596 9.596 8.729 0.867 RESID 31 (P): HA 4.761 4.761 4.528 0.233 RESID 31 (P): C 177.727 177.727 176.425 1.302 RESID 31 (P): CA 63.070 63.070 62.704 0.366 RESID 31 (P): CB 32.474 32.474 32.962 -0.488 RESID 32 (L): N 119.176 119.176 121.998 -2.822 RESID 32 (L): HA 3.997 3.997 4.026 -0.029 RESID 32 (L): C 178.347 178.347 178.240 0.107 RESID 32 (L): CA 55.241 55.241 55.334 -0.093 RESID 32 (L): CB 41.350 41.350 42.092 -0.742 RESID 32 (L): H 7.784 7.784 7.927 -0.143 RESID 33 (G): N 108.803 108.803 109.141 -0.338 RESID 33 (G): C 174.236 174.236 172.870 1.366 RESID 33 (G): CA 47.661 47.661 44.749 2.912 RESID 33 (G): H 8.650 8.650 8.051 0.599 RESID 34 (K): N 122.519 122.519 118.499 4.020 RESID 34 (K): HA 4.321 4.321 5.137 -0.816 RESID 34 (K): C 175.600 175.600 175.282 0.318 RESID 34 (K): CA 54.155 54.155 54.326 -0.171 RESID 34 (K): CB 34.504 34.504 35.046 -0.542 RESID 34 (K): H 8.181 8.181 7.942 0.239 RESID 35 (L): N 120.853 120.853 120.820 0.033 RESID 35 (L): HA 3.413 3.413 4.283 -0.870 RESID 35 (L): C 176.480 176.480 176.848 -0.368 RESID 35 (L): CA 57.784 57.784 55.130 2.654 RESID 35 (L): CB 42.114 42.114 42.602 -0.488 RESID 35 (L): H 8.257 8.257 8.262 -0.005 RESID 36 (N): N 117.105 117.105 118.912 -1.807 RESID 36 (N): HA 4.224 4.224 4.260 -0.036 RESID 36 (N): C 174.567 174.567 173.578 0.989 RESID 36 (N): CA 55.874 55.874 54.975 0.899 RESID 36 (N): CB 37.437 37.437 36.521 0.916 RESID 36 (N): H 8.985 8.985 8.546 0.439 RESID 37 (N): N 118.952 118.952 116.279 2.673 RESID 37 (N): HA 4.906 4.906 5.115 -0.209 RESID 37 (N): CA 51.807 51.807 51.286 0.521 RESID 37 (N): CB 38.386 38.386 41.629 -3.243 RESID 37 (N): H 8.324 8.324 7.630 0.694 RESID 38 (P): HA 4.896 4.896 4.467 0.429 RESID 38 (P): C 174.716 174.716 175.546 -0.830 RESID 38 (P): CA 62.411 62.411 62.744 -0.333 RESID 38 (P): CB 31.320 31.320 30.871 0.449 RESID 39 (C): N 114.232 114.232 120.344 -6.112 RESID 39 (C): HA 4.964 4.964 4.963 0.001 RESID 39 (C): C 170.806 170.806 173.350 -2.544 RESID 39 (C): CA 53.759 53.759 56.210 -2.451 RESID 39 (C): CB 48.207 48.207 30.497 17.710 RESID 39 (C): H 7.165 7.165 7.904 -0.739 RESID 40 (E): N 117.461 117.461 121.134 -3.673 RESID 40 (E): HA 4.491 4.491 4.632 -0.141 RESID 40 (E): C 174.666 174.666 176.515 -1.849 RESID 40 (E): CA 54.967 54.967 55.116 -0.149 RESID 40 (E): CB 34.744 34.744 32.829 1.915 RESID 40 (E): H 6.769 6.769 8.357 -1.588 RESID 41 (V): N 114.051 114.051 123.163 -9.112 RESID 41 (V): HA 4.286 4.286 3.910 0.376 RESID 41 (V): C 176.533 176.533 176.599 -0.066 RESID 41 (V): CA 63.021 63.021 64.993 -1.972 RESID 41 (V): CB 33.696 33.696 32.101 1.595 RESID 41 (V): H 8.412 8.412 8.608 -0.196 RESID 42 (E): N 119.921 119.921 116.191 3.730 RESID 42 (E): HA 5.101 5.101 4.796 0.305 RESID 42 (E): CA 53.084 53.084 52.913 0.171 RESID 42 (E): CB 31.691 31.691 32.179 -0.488 RESID 42 (E): H 7.953 7.953 8.151 -0.198 RESID 43 (P): HA 3.886 3.886 3.704 0.182 RESID 43 (P): C 175.662 175.662 176.053 -0.391 RESID 43 (P): CA 62.259 62.259 62.279 -0.020 RESID 43 (P): CB 31.149 31.149 32.074 -0.925 RESID 44 (N): N 115.849 115.849 117.195 -1.346 RESID 44 (N): HA 4.619 4.619 4.536 0.083 RESID 44 (N): C 176.956 176.956 176.636 0.320 RESID 44 (N): CA 51.751 51.751 52.394 -0.643 RESID 44 (N): CB 37.966 37.966 38.455 -0.489 RESID 44 (N): H 8.075 8.075 7.989 0.086 RESID 45 (E): N 117.926 117.926 118.607 -0.681 RESID 45 (E): HA 4.102 4.102 4.055 0.047 RESID 45 (E): C 176.477 176.477 176.958 -0.481 RESID 45 (E): CA 58.802 58.802 58.728 0.074 RESID 45 (E): CB 28.686 28.686 29.384 -0.698 RESID 45 (E): H 9.216 9.216 8.700 0.516 RESID 46 (N): N 116.435 116.435 116.448 -0.013 RESID 46 (N): HA 4.880 4.880 4.817 0.063 RESID 46 (N): C 175.308 175.308 175.415 -0.107 RESID 46 (N): CA 52.852 52.852 53.636 -0.784 RESID 46 (N): CB 39.520 39.520 39.270 0.251 RESID 46 (N): H 7.894 7.894 8.139 -0.245 RESID 47 (G): N 107.490 107.490 106.735 0.755 RESID 47 (G): C 172.910 172.910 172.920 -0.010 RESID 47 (G): CA 45.912 45.912 44.995 0.917 RESID 47 (G): H 8.197 8.197 7.868 0.329 RESID 48 (I): N 120.052 120.052 118.547 1.505 RESID 48 (I): HA 4.077 4.077 4.433 -0.356 RESID 48 (I): C 175.172 175.172 174.573 0.599 RESID 48 (I): CA 59.968 59.968 60.021 -0.053 RESID 48 (I): CB 38.918 38.918 40.297 -1.379 RESID 48 (I): H 7.396 7.396 7.351 0.045 RESID 49 (Y): N 129.078 129.078 122.614 6.464 RESID 49 (Y): HA 4.407 4.407 4.748 -0.341 RESID 49 (Y): C 174.986 174.986 176.294 -1.308 RESID 49 (Y): CA 59.733 59.733 58.241 1.492 RESID 49 (Y): CB 38.061 38.061 40.807 -2.746 RESID 49 (Y): H 8.852 8.852 9.112 -0.260 RESID 50 (S): N 119.729 119.729 114.252 5.477 RESID 50 (S): HA 4.516 4.516 4.542 -0.026 RESID 50 (S): C 174.953 174.953 175.119 -0.166 RESID 50 (S): CA 61.735 61.735 59.697 2.038 RESID 50 (S): CB 63.133 63.133 64.291 -1.158 RESID 50 (S): H 10.671 10.671 8.996 1.675 RESID 51 (Q): N 118.471 118.471 118.117 0.354 RESID 51 (Q): HA 4.010 4.010 4.214 -0.204 RESID 51 (Q): C 173.612 173.612 175.173 -1.561 RESID 51 (Q): CA 56.839 56.839 56.201 0.638 RESID 51 (Q): CB 32.892 32.892 29.864 3.028 RESID 51 (Q): H 10.268 10.268 8.483 1.785 RESID 52 (H): N 117.131 117.131 118.899 -1.768 RESID 52 (H): HA 4.616 4.616 4.618 -0.002 RESID 52 (H): C 172.078 172.078 174.241 -2.163 RESID 52 (H): CA 53.582 53.582 57.338 -3.756 RESID 52 (H): CB 34.138 34.138 30.899 3.239 RESID 52 (H): H 8.370 8.370 7.781 0.589 RESID 53 (C): N 112.231 112.231 118.630 -6.399 RESID 53 (C): HA 4.416 4.416 4.566 -0.150 RESID 53 (C): CA 51.710 51.710 56.480 -4.770 RESID 53 (C): CB 39.673 39.673 29.030 10.643 RESID 53 (C): H 7.636 7.636 8.758 -1.122 RESID 54 (P): HA 5.002 5.002 4.367 0.635 RESID 54 (P): C 174.863 174.863 176.541 -1.678 RESID 54 (P): CA 63.476 63.476 62.220 1.256 RESID 54 (P): CB 32.414 32.414 32.450 -0.036 RESID 55 (C): N 116.464 116.464 118.886 -2.422 RESID 55 (C): HA 4.154 4.154 4.391 -0.237 RESID 55 (C): C 175.032 175.032 176.095 -1.063 RESID 55 (C): CA 56.052 56.052 60.764 -4.712 RESID 55 (C): CB 43.487 43.487 26.168 17.319 RESID 55 (C): H 8.571 8.571 8.806 -0.235 RESID 56 (G): N 107.523 107.523 113.202 -5.679 RESID 56 (G): C 171.606 171.606 173.553 -1.947 RESID 56 (G): CA 44.069 44.069 45.201 -1.132 RESID 56 (G): H 8.812 8.812 8.512 0.299 RESID 57 (E): N 116.413 116.413 119.688 -3.275 RESID 57 (E): HA 3.978 3.978 4.467 -0.489 RESID 57 (E): C 177.505 177.505 176.499 1.006 RESID 57 (E): CA 57.907 57.907 55.439 2.468 RESID 57 (E): CB 29.787 29.787 29.496 0.291 RESID 57 (E): H 8.151 8.151 7.926 0.225 RESID 58 (G): N 111.817 111.817 108.672 3.145 RESID 58 (G): C 173.733 173.733 173.105 0.628 RESID 58 (G): CA 45.303 45.303 45.200 0.103 RESID 58 (G): H 8.888 8.888 8.266 0.622 RESID 59 (L): N 119.973 119.973 118.995 0.978 RESID 59 (L): HA 4.964 4.964 4.668 0.296 RESID 59 (L): C 175.593 175.593 176.017 -0.424 RESID 59 (L): CA 53.205 53.205 53.271 -0.066 RESID 59 (L): CB 45.805 45.805 44.225 1.580 RESID 59 (L): H 7.649 7.649 7.697 -0.048 RESID 60 (S): N 114.284 114.284 115.346 -1.062 RESID 60 (S): HA 4.684 4.684 4.569 0.115 RESID 60 (S): C 174.283 174.283 173.701 0.582 RESID 60 (S): CA 56.657 56.657 57.169 -0.512 RESID 60 (S): CB 65.563 65.563 65.066 0.497 RESID 60 (S): H 9.224 9.224 8.397 0.827 RESID 61 (C): N 128.535 128.535 126.697 1.838 RESID 61 (C): HA 4.667 4.667 4.550 0.117 RESID 61 (C): C 173.159 173.159 175.375 -2.216 RESID 61 (C): CA 56.023 56.023 59.890 -3.867 RESID 61 (C): CB 36.957 36.957 25.327 11.630 RESID 61 (C): H 8.974 8.974 8.932 0.042 RESID 62 (T): N 127.057 127.057 120.614 6.443 RESID 62 (T): HA 4.398 4.398 4.660 -0.262 RESID 62 (T): C 172.225 172.225 173.021 -0.796 RESID 62 (T): CA 61.913 61.913 60.720 1.193 RESID 62 (T): CB 71.935 71.935 71.172 0.763 RESID 62 (T): H 8.511 8.511 9.042 -0.531 RESID 63 (K): N 126.629 126.629 128.731 -2.102 RESID 63 (K): HA 4.653 4.653 4.541 0.112 RESID 63 (K): C 176.687 176.687 176.653 0.034 RESID 63 (K): CA 57.197 57.197 56.415 0.782 RESID 63 (K): CB 31.865 31.865 32.975 -1.110 RESID 63 (K): H 8.703 8.703 8.783 -0.080 RESID 64 (V): N 121.648 121.648 122.184 -0.536 RESID 64 (V): HA 4.553 4.553 4.557 -0.004 RESID 64 (V): C 175.765 175.765 174.211 1.554 RESID 64 (V): CA 60.679 60.679 60.784 -0.105 RESID 64 (V): CB 32.739 32.739 32.439 0.300 RESID 64 (V): H 8.970 8.970 8.236 0.734 RESID 65 (G): N 109.277 109.277 108.376 0.901 RESID 65 (G): C 171.482 171.482 172.254 -0.772 RESID 65 (G): CA 44.999 44.999 45.171 -0.172 RESID 65 (G): H 7.676 7.676 7.494 0.182 RESID 66 (E): N 118.752 118.752 117.434 1.318 RESID 66 (E): HA 4.871 4.871 4.686 0.185 RESID 66 (E): CA 53.395 53.395 54.651 -1.256 RESID 66 (E): CB 30.503 30.503 30.538 -0.035 RESID 66 (E): H 8.567 8.567 8.279 0.288 RESID 67 (P): HA 4.981 4.981 4.377 0.604 RESID 67 (P): C 176.621 176.621 176.510 0.111 RESID 67 (P): CA 62.823 62.823 64.262 -1.439 RESID 67 (P): CB 33.399 33.399 32.104 1.295 RESID 68 (N): N 121.782 121.782 117.222 4.560 RESID 68 (N): HA 4.463 4.463 4.769 -0.306 RESID 68 (N): C 173.209 173.209 174.029 -0.820 RESID 68 (N): CA 54.001 54.001 52.835 1.166 RESID 68 (N): CB 38.618 38.618 38.104 0.514 RESID 68 (N): H 8.463 8.463 8.319 0.144 RESID 69 (K): N 120.130 120.130 125.630 -5.500 RESID 69 (K): HA 4.258 4.258 4.435 -0.177 RESID 69 (K): C 174.142 174.142 175.030 -0.888 RESID 69 (K): CA 56.249 56.249 55.298 0.951 RESID 69 (K): CB 32.283 32.283 32.085 0.198 RESID 69 (K): H 7.919 7.919 8.082 -0.163 RESID 70 (L): N 128.061 128.061 125.195 2.866 RESID 70 (L): HA 5.061 5.061 4.633 0.428 RESID 70 (L): C 178.321 178.321 176.428 1.893 RESID 70 (L): CA 53.932 53.932 54.840 -0.908 RESID 70 (L): CB 43.034 43.034 43.619 -0.585 RESID 70 (L): H 8.124 8.124 7.910 0.214 RESID 71 (R): N 122.594 122.594 121.583 1.011 RESID 71 (R): HA 5.014 5.014 4.871 0.143 RESID 71 (R): C 176.757 176.757 174.517 2.240 RESID 71 (R): CA 53.604 53.604 54.338 -0.734 RESID 71 (R): CB 35.827 35.827 35.243 0.584 RESID 71 (R): H 9.143 9.143 8.946 0.197 RESID 72 (C): N 119.113 119.113 118.998 0.115 RESID 72 (C): HA 5.013 5.013 4.650 0.363 RESID 72 (C): C 175.776 175.776 174.142 1.634 RESID 72 (C): CA 54.978 54.978 60.061 -5.083 RESID 72 (C): CB 40.923 40.923 27.425 13.498 RESID 72 (C): H 8.512 8.512 8.458 0.054 RESID 73 (Q): N 125.642 125.642 123.392 2.250 RESID 73 (Q): HA 4.736 4.736 4.469 0.267 RESID 73 (Q): C 174.367 174.367 173.982 0.385 RESID 73 (Q): CA 54.148 54.148 54.355 -0.207 RESID 73 (Q): CB 33.236 33.236 32.752 0.484 RESID 73 (Q): H 9.228 9.228 8.164 1.064 RESID 74 (E): N 121.726 121.726 125.035 -3.309 RESID 74 (E): HA 4.293 4.293 4.268 0.025 RESID 74 (E): C 176.630 176.630 176.398 0.232 RESID 74 (E): CA 57.708 57.708 56.920 0.788 RESID 74 (E): CB 30.034 30.034 29.347 0.687 RESID 74 (E): H 8.949 8.949 8.680 0.269 RESID 75 (E): N 123.739 123.739 126.377 -2.638 RESID 75 (E): HA 4.261 4.261 4.174 0.087 RESID 75 (E): C 175.368 175.368 175.681 -0.313 RESID 75 (E): CA 56.714 56.714 57.120 -0.406 RESID 75 (E): CB 30.493 30.493 30.510 -0.017 RESID 75 (E): H 8.240 8.240 8.086 0.154 N HA C CA CB H RESID 3 (T): -2.560 -0.070 ----- -0.527 0.366 -0.272 RESID 4 (C): -2.277 0.306 0.596 -5.939 8.730 0.461 RESID 5 (G): 7.216 ----- 0.236 2.311 ----- 0.952 RESID 6 (G): -1.629 ----- -0.296 0.000 ----- 0.175 RESID 7 (K): 0.096 0.031 -0.217 -1.229 -0.897 -0.186 RESID 8 (Q): 1.271 -0.476 0.900 -0.164 -1.109 0.210 RESID 9 (C): 4.722 0.221 2.398 -5.770 5.112 0.313 RESID 10 (K): 0.162 -0.093 ----- 0.183 -1.424 0.232 RESID 11 (P): ----- -0.031 -1.244 0.760 -0.143 ----- RESID 12 (N): 1.822 -0.038 1.362 -0.226 -0.955 0.008 RESID 13 (S): 3.837 0.221 -2.320 1.724 1.530 0.331 RESID 14 (C): 0.832 0.279 ----- -1.029 12.350 1.774 RESID 15 (C): -2.544 0.357 ----- ----- 11.662 -0.039 RESID 16 (V): 3.120 -0.017 1.168 -1.448 -0.084 -0.216 RESID 17 (Q): -3.853 -0.497 0.713 2.304 0.567 -0.070 RESID 18 (N): -1.889 -0.189 1.411 0.569 -1.614 0.293 RESID 19 (S): -0.867 -0.422 0.558 1.816 -1.538 0.158 RESID 20 (H): 0.536 -0.090 -0.303 -0.171 -0.453 0.022 RESID 21 (G): 2.888 ----- -1.119 -0.385 ----- -0.052 RESID 22 (K): 1.204 0.003 -0.039 -0.129 -0.510 -0.020 RESID 23 (G): 3.054 ----- -0.370 -0.090 ----- 0.277 RESID 24 (K): -1.935 -0.177 1.169 0.942 0.311 0.228 RESID 25 (D): -1.684 0.240 -0.353 -0.957 1.000 -0.157 RESID 26 (S): -2.576 0.016 ----- 0.526 -1.291 -0.218 RESID 27 (P): ----- 0.135 -0.243 0.202 -0.096 ----- RESID 28 (R): 1.606 -0.045 0.328 -0.263 -0.989 0.104 RESID 29 (C): 2.320 -0.374 0.613 0.498 13.925 -0.319 RESID 30 (H): 1.374 0.006 ----- 0.120 1.444 0.867 RESID 31 (P): ----- 0.233 1.302 0.366 -0.488 ----- RESID 32 (L): -2.822 -0.029 0.107 -0.093 -0.742 -0.143 RESID 33 (G): -0.338 ----- 1.366 2.912 ----- 0.599 RESID 34 (K): 4.020 -0.816 0.318 -0.171 -0.542 0.239 RESID 35 (L): 0.033 -0.870 -0.368 2.654 -0.488 -0.005 RESID 36 (N): -1.807 -0.036 0.989 0.899 0.916 0.439 RESID 37 (N): 2.673 -0.209 ----- 0.521 -3.243 0.694 RESID 38 (P): ----- 0.429 -0.830 -0.333 0.449 ----- RESID 39 (C): -6.112 0.001 -2.544 -2.451 17.710 -0.739 RESID 40 (E): -3.673 -0.141 -1.849 -0.149 1.915 -1.588 RESID 41 (V): -9.112 0.376 -0.066 -1.972 1.595 -0.196 RESID 42 (E): 3.730 0.305 ----- 0.171 -0.488 -0.198 RESID 43 (P): ----- 0.182 -0.391 -0.020 -0.925 ----- RESID 44 (N): -1.346 0.083 0.320 -0.643 -0.489 0.086 RESID 45 (E): -0.681 0.047 -0.481 0.074 -0.698 0.516 RESID 46 (N): -0.013 0.063 -0.107 -0.784 0.251 -0.245 RESID 47 (G): 0.755 ----- -0.010 0.917 ----- 0.329 RESID 48 (I): 1.505 -0.356 0.599 -0.053 -1.379 0.045 RESID 49 (Y): 6.464 -0.341 -1.308 1.492 -2.746 -0.260 RESID 50 (S): 5.477 -0.026 -0.166 2.038 -1.158 1.675 RESID 51 (Q): 0.354 -0.204 -1.561 0.638 3.028 1.785 RESID 52 (H): -1.768 -0.002 -2.163 -3.756 3.239 0.589 RESID 53 (C): -6.399 -0.150 ----- -4.770 10.643 -1.122 RESID 54 (P): ----- 0.635 -1.678 1.256 -0.036 ----- RESID 55 (C): -2.422 -0.237 -1.063 -4.712 17.319 -0.235 RESID 56 (G): -5.679 ----- -1.947 -1.132 ----- 0.299 RESID 57 (E): -3.275 -0.489 1.006 2.468 0.291 0.225 RESID 58 (G): 3.145 ----- 0.628 0.103 ----- 0.622 RESID 59 (L): 0.978 0.296 -0.424 -0.066 1.580 -0.048 RESID 60 (S): -1.062 0.115 0.582 -0.512 0.497 0.827 RESID 61 (C): 1.838 0.117 -2.216 -3.867 11.630 0.042 RESID 62 (T): 6.443 -0.262 -0.796 1.193 0.763 -0.531 RESID 63 (K): -2.102 0.112 0.034 0.782 -1.110 -0.080 RESID 64 (V): -0.536 -0.004 1.554 -0.105 0.300 0.734 RESID 65 (G): 0.901 ----- -0.772 -0.172 ----- 0.182 RESID 66 (E): 1.318 0.185 ----- -1.256 -0.035 0.288 RESID 67 (P): ----- 0.604 0.111 -1.439 1.295 ----- RESID 68 (N): 4.560 -0.306 -0.820 1.166 0.514 0.144 RESID 69 (K): -5.500 -0.177 -0.888 0.951 0.198 -0.163 RESID 70 (L): 2.866 0.428 1.893 -0.908 -0.585 0.214 RESID 71 (R): 1.011 0.143 2.240 -0.734 0.584 0.197 RESID 72 (C): 0.115 0.363 1.634 -5.083 13.498 0.054 RESID 73 (Q): 2.250 0.267 0.385 -0.207 0.484 1.064 RESID 74 (E): -3.309 0.025 0.232 0.788 0.687 0.269 RESID 75 (E): -2.638 0.087 -0.313 -0.406 -0.017 0.154 DATA CS_STAT_INFO N RMS: 3.216 ppm Count: 67 Average Difference: -0.023 +/- 3.241 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 83 Average Difference: -0.026 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 1.118 ppm Count: 64 Average Difference: 0.038 +/- 1.126 ppm DATA CS_STAT_INFO CA RMS: 1.847 ppm Count: 73 Average Difference: 0.288 +/- 1.837 ppm DATA CS_STAT_INFO CB RMS: 5.127 ppm Count: 65 Average Difference: -1.864 +/- 4.814 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 67 Average Difference: -0.172 +/- 0.549 ppm