For BMRB entry 25973: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 124.960 124.960 117.783 7.177 RESID 2 (Q): HA 5.089 5.089 4.831 0.258 RESID 2 (Q): C 172.479 172.479 173.249 -0.770 RESID 2 (Q): CA 52.320 52.320 55.270 -2.950 RESID 2 (Q): CB 28.181 28.181 32.054 -3.873 RESID 2 (Q): H 8.807 8.807 8.265 0.542 RESID 3 (I): N 116.556 116.556 114.236 2.320 RESID 3 (I): HA 4.178 4.178 4.459 -0.281 RESID 3 (I): C 169.813 169.813 173.627 -3.814 RESID 3 (I): CA 56.621 56.621 59.977 -3.356 RESID 3 (I): CB 39.105 39.105 41.584 -2.479 RESID 3 (I): H 8.237 8.237 8.819 -0.582 RESID 4 (F): N 118.417 118.417 121.263 -2.846 RESID 4 (F): HA 5.499 5.499 5.538 -0.039 RESID 4 (F): C 172.505 172.505 175.369 -2.864 RESID 4 (F): CA 52.824 52.824 56.030 -3.206 RESID 4 (F): CB 38.890 38.890 41.890 -3.000 RESID 4 (F): H 8.675 8.675 8.728 -0.053 RESID 5 (V): N 120.755 120.755 122.475 -1.720 RESID 5 (V): HA 4.587 4.587 4.613 -0.026 RESID 5 (V): C 172.070 172.070 174.441 -2.371 RESID 5 (V): CA 58.120 58.120 61.312 -3.192 RESID 5 (V): CB 32.048 32.048 33.886 -1.838 RESID 5 (V): H 9.190 9.190 9.379 -0.189 RESID 6 (K): N 127.964 127.964 129.456 -1.492 RESID 6 (K): HA 5.238 5.238 4.727 0.511 RESID 6 (K): C 174.119 174.119 175.731 -1.612 RESID 6 (K): CA 51.871 51.871 54.874 -3.003 RESID 6 (K): CB 32.668 32.668 34.901 -2.232 RESID 6 (K): H 8.758 8.758 9.199 -0.441 RESID 7 (T): N 115.618 115.618 117.154 -1.536 RESID 7 (T): HA 4.912 4.912 4.777 0.135 RESID 7 (T): C 173.994 173.994 176.340 -2.346 RESID 7 (T): CA 57.844 57.844 59.577 -1.733 RESID 7 (T): CB 68.137 68.137 71.105 -2.968 RESID 7 (T): H 8.573 8.573 7.848 0.725 RESID 8 (L): N 122.083 122.083 120.281 1.802 RESID 8 (L): HA 4.209 4.209 4.385 -0.176 RESID 8 (L): C 176.005 176.005 178.171 -2.166 RESID 8 (L): CA 55.656 55.656 56.726 -1.070 RESID 8 (L): CB 39.247 39.247 42.098 -2.851 RESID 8 (L): H 9.034 9.034 8.793 0.241 RESID 9 (T): N 105.803 105.803 110.335 -4.532 RESID 9 (T): HA 4.503 4.503 4.384 0.119 RESID 9 (T): C 172.624 172.624 176.131 -3.507 RESID 9 (T): CA 58.961 58.961 61.585 -2.624 RESID 9 (T): CB 66.541 66.541 70.150 -3.609 RESID 9 (T): H 7.582 7.582 8.023 -0.441 RESID 10 (G): N 109.254 109.254 111.738 -2.484 RESID 10 (G): C 171.405 171.405 173.724 -2.319 RESID 10 (G): CA 42.653 42.653 45.056 -2.403 RESID 10 (G): H 7.770 7.770 7.485 0.285 RESID 11 (K): N 121.278 121.278 125.180 -3.902 RESID 11 (K): HA 4.308 4.308 4.063 0.245 RESID 11 (K): C 173.489 173.489 175.782 -2.293 RESID 11 (K): CA 53.385 53.385 57.384 -3.999 RESID 11 (K): CB 30.172 30.172 32.645 -2.473 RESID 11 (K): H 7.313 7.313 7.757 -0.444 RESID 12 (T): N 120.644 120.644 121.333 -0.689 RESID 12 (T): HA 4.972 4.972 5.029 -0.057 RESID 12 (T): C 171.547 171.547 174.488 -2.941 RESID 12 (T): CA 59.880 59.880 61.793 -1.913 RESID 12 (T): CB 67.386 67.386 69.697 -2.311 RESID 12 (T): H 8.659 8.659 8.138 0.521 RESID 13 (I): N 125.497 125.497 126.793 -1.296 RESID 13 (I): HA 4.538 4.538 4.522 0.016 RESID 13 (I): C 172.300 172.300 175.410 -3.110 RESID 13 (I): CA 57.114 57.114 59.861 -2.747 RESID 13 (I): CB 38.695 38.695 40.270 -1.575 RESID 13 (I): H 9.169 9.169 9.176 -0.007 RESID 14 (T): N 120.078 120.078 120.873 -0.795 RESID 14 (T): HA 4.883 4.883 4.810 0.073 RESID 14 (T): C 170.915 170.915 173.600 -2.685 RESID 14 (T): CA 58.998 58.998 61.689 -2.691 RESID 14 (T): CB 67.221 67.221 69.397 -2.176 RESID 14 (T): H 8.596 8.596 8.433 0.163 RESID 15 (L): N 124.381 124.381 128.107 -3.726 RESID 15 (L): HA 4.756 4.756 4.639 0.117 RESID 15 (L): C 172.377 172.377 174.820 -2.443 RESID 15 (L): CA 50.001 50.001 53.374 -3.373 RESID 15 (L): CB 44.121 44.121 45.490 -1.369 RESID 15 (L): H 8.706 8.706 9.005 -0.299 RESID 16 (E): N 122.156 122.156 124.491 -2.335 RESID 16 (E): HA 4.852 4.852 4.398 0.454 RESID 16 (E): C 172.785 172.785 175.018 -2.233 RESID 16 (E): CA 51.717 51.717 55.729 -4.012 RESID 16 (E): CB 25.232 25.232 30.876 -5.644 RESID 16 (E): H 8.259 8.259 8.629 -0.370 RESID 17 (V): N 115.706 115.706 120.393 -4.687 RESID 17 (V): HA 4.633 4.633 4.453 0.180 RESID 17 (V): C 171.495 171.495 174.448 -2.953 RESID 17 (V): CA 55.667 55.667 60.357 -4.690 RESID 17 (V): CB 33.215 33.215 34.834 -1.619 RESID 17 (V): H 8.631 8.631 7.958 0.673 RESID 18 (E): N 117.702 117.702 119.138 -1.436 RESID 18 (E): H 7.705 7.705 8.334 -0.629 RESID 19 (P): HA 4.037 4.037 4.473 -0.436 RESID 19 (P): C 172.411 172.411 175.929 -3.518 RESID 19 (P): CA 62.565 62.565 64.246 -1.681 RESID 19 (P): CB 29.354 29.354 31.967 -2.613 RESID 20 (S): N 104.376 104.376 112.189 -7.813 RESID 20 (S): HA 4.270 4.270 4.478 -0.208 RESID 20 (S): C 172.006 172.006 174.781 -2.775 RESID 20 (S): CA 54.697 54.697 58.585 -3.888 RESID 20 (S): CB 60.491 60.491 65.000 -4.509 RESID 20 (S): H 7.127 7.127 7.814 -0.687 RESID 21 (D): N 121.646 121.646 124.430 -2.784 RESID 21 (D): HA 4.714 4.714 4.786 -0.072 RESID 21 (D): C 172.786 172.786 175.734 -2.948 RESID 21 (D): CA 51.436 51.436 54.514 -3.078 RESID 21 (D): CB 36.288 36.288 42.095 -5.807 RESID 21 (D): H 7.890 7.890 7.743 0.147 RESID 22 (T): N 109.295 109.295 111.092 -1.797 RESID 22 (T): HA 4.833 4.833 4.424 0.409 RESID 22 (T): C 173.653 173.653 175.957 -2.304 RESID 22 (T): CA 57.439 57.439 60.797 -3.358 RESID 22 (T): CB 68.925 68.925 70.876 -1.951 RESID 22 (T): H 8.202 8.202 8.213 -0.011 RESID 23 (I): N 121.424 121.424 121.654 -0.230 RESID 23 (I): HA 3.596 3.596 3.744 -0.148 RESID 23 (I): C 176.250 176.250 177.487 -1.237 RESID 23 (I): CA 59.208 59.208 63.220 -4.012 RESID 23 (I): CB 31.692 31.692 37.295 -5.603 RESID 23 (I): H 8.450 8.450 8.736 -0.286 RESID 24 (E): N 120.359 120.359 121.233 -0.874 RESID 24 (E): HA 3.814 3.814 3.983 -0.169 RESID 24 (E): C 175.008 175.008 178.933 -3.925 RESID 24 (E): CA 56.671 56.671 60.040 -3.369 RESID 24 (E): CB 25.586 25.586 29.195 -3.609 RESID 24 (E): H 8.802 8.802 8.653 0.149 RESID 25 (N): N 119.035 119.035 117.878 1.157 RESID 25 (N): HA 4.393 4.393 4.495 -0.102 RESID 25 (N): C 175.438 175.438 177.496 -2.058 RESID 25 (N): CA 53.655 53.655 56.003 -2.348 RESID 25 (N): CB 36.269 36.269 38.312 -2.043 RESID 25 (N): H 7.928 7.928 8.072 -0.144 RESID 26 (A): N 122.272 122.272 123.191 -0.919 RESID 26 (A): HA 3.811 3.811 3.921 -0.110 RESID 26 (A): C 176.256 176.256 179.458 -3.202 RESID 26 (A): CA 53.046 53.046 55.211 -2.165 RESID 26 (A): CB 13.254 13.254 18.413 -5.159 RESID 26 (A): H 7.949 7.949 7.673 0.276 RESID 27 (K): N 117.069 117.069 118.958 -1.889 RESID 27 (K): H 8.469 8.469 7.958 0.511 RESID 28 (A): HA 4.069 4.069 4.017 0.052 RESID 28 (A): C 177.699 177.699 179.288 -1.589 RESID 28 (A): CA 52.567 52.567 55.120 -2.553 RESID 28 (A): CB 14.953 14.953 18.365 -3.412 RESID 29 (K): N 119.644 119.644 119.531 0.113 RESID 29 (K): HA 4.101 4.101 4.009 0.092 RESID 29 (K): C 177.487 177.487 179.106 -1.619 RESID 29 (K): CA 56.825 56.825 59.644 -2.819 RESID 29 (K): CB 30.222 30.222 32.463 -2.241 RESID 29 (K): H 7.726 7.726 7.765 -0.039 RESID 30 (I): N 121.905 121.905 120.155 1.750 RESID 30 (I): HA 4.182 4.182 3.643 0.539 RESID 30 (I): C 175.724 175.724 177.592 -1.868 RESID 30 (I): CA 63.545 63.545 65.072 -1.527 RESID 30 (I): CB 34.205 34.205 37.871 -3.666 RESID 30 (I): H 8.206 8.206 8.131 0.075 RESID 31 (Q): N 123.624 123.624 121.009 2.615 RESID 31 (Q): HA 3.736 3.736 4.144 -0.408 RESID 31 (Q): C 176.118 176.118 178.412 -2.294 RESID 31 (Q): CA 57.098 57.098 59.007 -1.909 RESID 31 (Q): CB 25.550 25.550 28.145 -2.595 RESID 31 (Q): H 8.597 8.597 7.711 0.886 RESID 32 (D): N 118.441 118.441 118.720 -0.279 RESID 32 (D): HA 4.314 4.314 4.499 -0.185 RESID 32 (D): C 173.568 173.568 177.794 -4.226 RESID 32 (D): CA 53.364 53.364 56.343 -2.979 RESID 32 (D): CB 35.153 35.153 40.825 -5.672 RESID 32 (D): H 7.994 7.994 7.794 0.200 RESID 33 (K): N 115.568 115.568 119.058 -3.490 RESID 33 (K): HA 4.295 4.295 4.341 -0.046 RESID 33 (K): C 174.935 174.935 177.993 -3.058 RESID 33 (K): CA 55.431 55.431 57.797 -2.366 RESID 33 (K): CB 31.813 31.813 33.572 -1.759 RESID 33 (K): H 7.383 7.383 7.470 -0.087 RESID 34 (E): N 113.069 113.069 116.075 -3.006 RESID 34 (E): HA 4.619 4.619 4.437 0.182 RESID 34 (E): C 174.551 174.551 177.256 -2.705 RESID 34 (E): CA 52.222 52.222 56.535 -4.313 RESID 34 (E): CB 28.913 28.913 30.789 -1.876 RESID 34 (E): H 8.697 8.697 8.328 0.369 RESID 35 (G): N 108.734 108.734 108.947 -0.213 RESID 35 (G): C 170.888 170.888 174.304 -3.416 RESID 35 (G): H 8.564 8.564 8.226 0.338 RESID 36 (I): N 116.747 116.747 121.660 -4.913 RESID 36 (I): H 6.763 6.763 7.470 -0.707 RESID 38 (P): HA 3.992 3.992 4.368 -0.376 RESID 38 (P): C 175.657 175.657 177.882 -2.225 RESID 38 (P): CA 63.734 63.734 65.097 -1.363 RESID 38 (P): CB 30.159 30.159 31.747 -1.588 RESID 39 (D): N 113.150 113.150 118.622 -5.472 RESID 39 (D): HA 4.405 4.405 4.511 -0.106 RESID 39 (D): C 173.637 173.637 177.074 -3.437 RESID 39 (D): CA 51.963 51.963 56.163 -4.200 RESID 39 (D): CB 34.299 34.299 39.880 -5.581 RESID 39 (D): H 8.758 8.758 8.949 -0.191 RESID 40 (Q): N 118.365 118.365 117.091 1.274 RESID 40 (Q): HA 4.401 4.401 4.781 -0.380 RESID 40 (Q): C 172.173 172.173 174.343 -2.170 RESID 40 (Q): CA 52.926 52.926 54.982 -2.056 RESID 40 (Q): CB 27.423 27.423 29.286 -1.863 RESID 40 (Q): H 7.949 7.949 7.599 0.350 RESID 41 (Q): N 117.813 117.813 119.643 -1.830 RESID 41 (Q): C 172.785 172.785 174.898 -2.113 RESID 41 (Q): H 7.490 7.490 7.233 0.257 RESID 42 (R): N 115.761 115.761 127.221 -11.460 RESID 42 (R): HA 4.427 4.427 4.692 -0.265 RESID 42 (R): C 171.412 171.412 174.255 -2.843 RESID 42 (R): CA 52.312 52.312 55.160 -2.849 RESID 42 (R): CB 28.635 28.635 33.523 -4.888 RESID 42 (R): H 8.631 8.631 9.025 -0.394 RESID 43 (L): N 124.185 124.185 127.075 -2.890 RESID 43 (L): HA 5.294 5.294 4.775 0.519 RESID 43 (L): C 172.374 172.374 176.075 -3.701 RESID 43 (L): CA 50.854 50.854 54.537 -3.683 RESID 43 (L): CB 43.114 43.114 43.024 0.090 RESID 43 (L): H 8.673 8.673 8.675 -0.002 RESID 44 (I): N 122.386 122.386 124.857 -2.471 RESID 44 (I): HA 4.919 4.919 4.389 0.530 RESID 44 (I): C 173.248 173.248 174.482 -1.234 RESID 44 (I): CA 56.427 56.427 60.380 -3.953 RESID 44 (I): CB 39.130 39.130 41.777 -2.647 RESID 44 (I): H 8.970 8.970 9.073 -0.103 RESID 45 (F): N 125.287 125.287 126.290 -1.003 RESID 45 (F): HA 4.955 4.955 4.678 0.277 RESID 45 (F): C 171.645 171.645 173.427 -1.782 RESID 45 (F): CA 54.395 54.395 58.095 -3.700 RESID 45 (F): CB 41.282 41.282 40.072 1.210 RESID 45 (F): H 8.658 8.658 8.803 -0.145 RESID 46 (A): N 100.596 100.596 120.560 -19.964 RESID 46 (A): HA 3.626 3.626 3.943 -0.317 RESID 46 (A): C 174.527 174.527 176.276 -1.749 RESID 46 (A): CA 49.877 49.877 52.179 -2.302 RESID 46 (A): CB 13.867 13.867 18.451 -4.585 RESID 46 (A): H 8.687 8.687 7.698 0.989 RESID 47 (G): N 102.825 102.825 108.651 -5.826 RESID 47 (G): C 171.138 171.138 174.813 -3.675 RESID 47 (G): CA 42.658 42.658 45.583 -2.925 RESID 47 (G): H 8.193 8.193 8.043 0.150 RESID 48 (K): N 121.451 121.451 122.518 -1.067 RESID 48 (K): HA 4.542 4.542 3.897 0.645 RESID 48 (K): C 171.954 171.954 175.354 -3.400 RESID 48 (K): CA 51.653 51.653 56.554 -4.901 RESID 48 (K): CB 31.761 31.761 30.758 1.003 RESID 48 (K): H 7.888 7.888 8.194 -0.306 RESID 49 (Q): N 121.884 121.884 120.572 1.312 RESID 49 (Q): HA 4.418 4.418 4.255 0.163 RESID 49 (Q): C 173.073 173.073 176.267 -3.194 RESID 49 (Q): CA 52.999 52.999 55.823 -2.824 RESID 49 (Q): CB 26.041 26.041 29.402 -3.361 RESID 49 (Q): H 8.521 8.521 8.213 0.308 RESID 50 (L): N 125.208 125.208 122.626 2.582 RESID 50 (L): HA 3.946 3.946 4.048 -0.102 RESID 50 (L): C 173.823 173.823 176.008 -2.185 RESID 50 (L): CA 51.582 51.582 55.173 -3.591 RESID 50 (L): CB 38.906 38.906 40.326 -1.420 RESID 50 (L): H 8.427 8.427 8.564 -0.137 RESID 51 (E): N 122.400 122.400 120.736 1.664 RESID 51 (E): HA 4.424 4.424 4.384 0.040 RESID 51 (E): C 173.730 173.730 176.831 -3.101 RESID 51 (E): CA 52.821 52.821 56.047 -3.226 RESID 51 (E): CB 27.076 27.076 30.724 -3.648 RESID 51 (E): H 8.333 8.333 8.070 0.263 RESID 52 (D): N 119.615 119.615 120.797 -1.182 RESID 52 (D): HA 4.259 4.259 4.488 -0.229 RESID 52 (D): C 173.507 173.507 176.892 -3.385 RESID 52 (D): CA 53.536 53.536 55.238 -1.702 RESID 52 (D): CB 36.441 36.441 41.373 -4.931 RESID 52 (D): H 8.490 8.490 8.595 -0.105 RESID 53 (G): N 104.158 104.158 104.414 -0.256 RESID 53 (G): C 172.296 172.296 174.208 -1.912 RESID 53 (G): CA 42.633 42.633 44.772 -2.139 RESID 53 (G): H 8.622 8.622 7.772 0.850 RESID 54 (R): N 119.010 119.010 120.672 -1.662 RESID 54 (R): HA 4.468 4.468 4.518 -0.050 RESID 54 (R): C 172.237 172.237 175.657 -3.420 RESID 54 (R): CA 51.747 51.747 55.951 -4.204 RESID 54 (R): CB 29.572 29.572 31.383 -1.811 RESID 54 (R): H 7.397 7.397 7.944 -0.547 RESID 55 (T): N 106.762 106.762 111.908 -5.146 RESID 55 (T): HA 4.545 4.545 4.686 -0.141 RESID 55 (T): C 173.492 173.492 176.046 -2.554 RESID 55 (T): CA 57.122 57.122 59.850 -2.728 RESID 55 (T): CB 69.087 69.087 71.474 -2.387 RESID 55 (T): H 7.536 7.536 8.100 -0.564 RESID 56 (L): N 119.096 119.096 121.714 -2.618 RESID 56 (L): HA 3.962 3.962 4.087 -0.125 RESID 56 (L): C 178.169 178.169 178.864 -0.695 RESID 56 (L): CA 56.276 56.276 57.569 -1.293 RESID 56 (L): CB 37.245 37.245 41.565 -4.320 RESID 56 (L): H 8.258 8.258 8.478 -0.220 RESID 57 (S): N 113.389 113.389 114.740 -1.351 RESID 57 (S): HA 4.180 4.180 4.186 -0.006 RESID 57 (S): C 175.491 175.491 176.596 -1.105 RESID 57 (S): CA 57.967 57.967 61.238 -3.271 RESID 57 (S): CB 59.730 59.730 62.184 -2.454 RESID 57 (S): H 8.484 8.484 8.270 0.214 RESID 58 (D): N 122.795 122.795 121.325 1.470 RESID 58 (D): HA 4.274 4.274 4.497 -0.223 RESID 58 (D): C 173.529 173.529 177.027 -3.498 RESID 58 (D): CA 52.819 52.819 56.288 -3.469 RESID 58 (D): CB 34.660 34.660 40.582 -5.922 RESID 58 (D): H 7.893 7.893 7.786 0.107 RESID 59 (Y): N 116.135 116.135 117.910 -1.775 RESID 59 (Y): HA 4.623 4.623 4.491 0.132 RESID 59 (Y): C 171.756 171.756 174.721 -2.965 RESID 59 (Y): CA 55.546 55.546 58.776 -3.230 RESID 59 (Y): CB 37.146 37.146 39.359 -2.213 RESID 59 (Y): H 7.243 7.243 7.615 -0.372 RESID 60 (N): N 115.660 115.660 116.446 -0.786 RESID 60 (N): HA 4.281 4.281 4.348 -0.067 RESID 60 (N): C 171.419 171.419 174.574 -3.155 RESID 60 (N): CA 51.470 51.470 54.208 -2.738 RESID 60 (N): CB 34.647 34.647 36.159 -1.512 RESID 60 (N): H 8.108 8.108 8.244 -0.136 RESID 61 (I): N 118.591 118.591 119.607 -1.016 RESID 61 (I): HA 3.259 3.259 3.762 -0.503 RESID 61 (I): C 171.673 171.673 176.025 -4.352 RESID 61 (I): CA 59.737 59.737 62.742 -3.006 RESID 61 (I): CB 34.117 34.117 37.644 -3.527 RESID 61 (I): H 7.031 7.031 8.202 -1.171 RESID 62 (Q): N 125.176 125.176 126.181 -1.005 RESID 62 (Q): HA 4.468 4.468 4.530 -0.062 RESID 62 (Q): C 172.907 172.907 175.218 -2.311 RESID 62 (Q): CA 50.947 50.947 54.689 -3.742 RESID 62 (Q): CB 29.300 29.300 30.432 -1.132 RESID 62 (Q): H 7.645 7.645 8.463 -0.818 RESID 63 (K): N 120.040 120.040 118.173 1.867 RESID 63 (K): HA 3.910 3.910 4.118 -0.208 RESID 63 (K): C 173.589 173.589 176.848 -3.259 RESID 63 (K): CA 55.292 55.292 56.461 -1.169 RESID 63 (K): CB 29.920 29.920 33.205 -3.285 RESID 63 (K): H 8.416 8.416 8.159 0.257 RESID 64 (E): N 113.699 113.699 116.862 -3.163 RESID 64 (E): HA 3.516 3.516 4.154 -0.638 RESID 64 (E): C 172.267 172.267 175.314 -3.047 RESID 64 (E): CA 54.715 54.715 57.628 -2.913 RESID 64 (E): CB 22.801 22.801 28.214 -5.413 RESID 64 (E): H 9.180 9.180 8.558 0.622 RESID 65 (S): N 115.564 115.564 113.879 1.685 RESID 65 (S): HA 4.531 4.531 4.759 -0.228 RESID 65 (S): C 169.375 169.375 174.331 -4.956 RESID 65 (S): CA 58.422 58.422 57.983 0.438 RESID 65 (S): CB 62.153 62.153 65.074 -2.921 RESID 65 (S): H 7.818 7.818 7.910 -0.092 RESID 66 (T): N 117.311 117.311 121.010 -3.699 RESID 66 (T): HA 5.106 5.106 4.585 0.521 RESID 66 (T): C 171.057 171.057 174.138 -3.081 RESID 66 (T): CA 59.814 59.814 62.364 -2.550 RESID 66 (T): CB 67.491 67.491 68.930 -1.439 RESID 66 (T): H 8.704 8.704 8.754 -0.050 RESID 67 (L): N 127.157 127.157 128.721 -1.564 RESID 67 (L): HA 4.951 4.951 4.673 0.278 RESID 67 (L): C 173.090 173.090 175.799 -2.709 RESID 67 (L): CA 51.708 51.708 54.029 -2.321 RESID 67 (L): CB 41.391 41.391 44.430 -3.039 RESID 67 (L): H 9.318 9.318 9.249 0.069 RESID 68 (H): N 118.227 118.227 122.221 -3.994 RESID 68 (H): HA 5.170 5.170 4.855 0.315 RESID 68 (H): C 170.031 170.031 174.400 -4.369 RESID 68 (H): CA 52.064 52.064 55.268 -3.204 RESID 68 (H): CB 27.536 27.536 29.805 -2.269 RESID 68 (H): H 9.141 9.141 9.259 -0.118 RESID 69 (L): N 124.847 124.847 127.965 -3.118 RESID 69 (L): HA 5.108 5.108 4.791 0.317 RESID 69 (L): C 172.304 172.304 175.117 -2.813 RESID 69 (L): CA 51.646 51.646 54.559 -2.913 RESID 69 (L): CB 41.603 41.603 43.092 -1.489 RESID 69 (L): H 8.332 8.332 8.469 -0.137 RESID 70 (V): N 128.173 128.173 128.356 -0.183 RESID 70 (V): HA 4.450 4.450 4.413 0.037 RESID 70 (V): C 177.746 177.746 174.598 3.148 RESID 70 (V): CA 58.395 58.395 61.231 -2.836 RESID 70 (V): CB 31.198 31.198 34.203 -3.005 RESID 70 (V): H 9.159 9.159 9.147 0.012 RESID 71 (L): N 124.557 124.557 125.409 -0.852 RESID 71 (L): HA 4.922 4.922 5.048 -0.126 RESID 71 (L): C 174.917 174.917 176.401 -1.484 RESID 71 (L): CA 51.830 51.830 53.313 -1.483 RESID 71 (L): CB 39.997 39.997 42.821 -2.824 RESID 71 (L): H 8.273 8.273 8.402 -0.129 RESID 72 (R): N 123.440 123.440 124.214 -0.774 RESID 72 (R): HA 4.249 4.249 4.574 -0.325 RESID 72 (R): C 172.657 172.657 175.174 -2.517 RESID 72 (R): CA 52.746 52.746 54.298 -1.552 RESID 72 (R): CB 28.058 28.058 30.948 -2.889 RESID 72 (R): H 8.532 8.532 8.619 -0.087 RESID 73 (L): N 124.189 124.189 123.516 0.673 RESID 73 (L): HA 4.271 4.271 3.970 0.301 RESID 73 (L): C 174.691 174.691 174.755 -0.064 RESID 73 (L): CA 52.361 52.361 54.720 -2.359 RESID 73 (L): CB 39.708 39.708 42.443 -2.735 RESID 73 (L): H 8.289 8.289 8.664 -0.375 RESID 74 (R): N 121.162 121.162 123.416 -2.254 RESID 74 (R): HA 4.247 4.247 4.628 -0.381 RESID 74 (R): C 173.901 173.901 175.723 -1.822 RESID 74 (R): CA 53.625 53.625 55.395 -1.770 RESID 74 (R): CB 28.134 28.134 31.400 -3.266 RESID 74 (R): H 8.268 8.268 8.059 0.209 RESID 75 (G): N 110.230 110.230 108.850 1.380 RESID 75 (G): C 171.504 171.504 174.930 -3.426 RESID 75 (G): CA 42.404 42.404 45.462 -3.058 RESID 75 (G): H 8.367 8.367 8.847 -0.480 N HA C CA CB H RESID 3 (I): 2.320 -0.281 -3.814 -3.356 -2.479 -0.582 RESID 4 (F): -2.846 -0.039 -2.864 -3.206 -3.000 -0.053 RESID 5 (V): -1.720 -0.026 -2.371 -3.192 -1.838 -0.189 RESID 6 (K): -1.492 0.511 -1.612 -3.003 -2.232 -0.441 RESID 7 (T): -1.536 0.135 -2.346 -1.733 -2.968 0.725 RESID 8 (L): 1.802 -0.176 -2.166 -1.070 -2.851 0.241 RESID 9 (T): -4.532 0.119 -3.507 -2.624 -3.609 -0.441 RESID 10 (G): -2.484 ----- -2.319 -2.403 ----- 0.285 RESID 11 (K): -3.902 0.245 -2.293 -3.999 -2.473 -0.444 RESID 12 (T): -0.689 -0.057 -2.941 -1.913 -2.311 0.521 RESID 13 (I): -1.296 0.016 -3.110 -2.747 -1.575 -0.007 RESID 14 (T): -0.795 0.073 -2.685 -2.691 -2.176 0.163 RESID 15 (L): -3.726 0.117 -2.443 -3.373 -1.369 -0.299 RESID 16 (E): -2.335 0.454 -2.233 -4.012 -5.644 -0.370 RESID 17 (V): -4.687 0.180 -2.953 -4.690 -1.619 0.673 RESID 18 (E): -1.436 ----- ----- ----- ----- -0.629 RESID 19 (P): ----- -0.436 -3.518 -1.681 -2.613 ----- RESID 20 (S): -7.813 -0.208 -2.775 -3.888 -4.509 -0.687 RESID 21 (D): -2.784 -0.072 -2.948 -3.078 -5.807 0.147 RESID 22 (T): -1.797 0.409 -2.304 -3.358 -1.951 -0.011 RESID 23 (I): -0.230 -0.148 -1.237 -4.012 -5.603 -0.286 RESID 24 (E): -0.874 -0.169 -3.925 -3.369 -3.609 0.149 RESID 25 (N): 1.157 -0.102 -2.058 -2.348 -2.043 -0.144 RESID 26 (A): -0.919 -0.110 -3.202 -2.165 -5.159 0.276 RESID 27 (K): -1.889 ----- ----- ----- ----- 0.511 RESID 28 (A): ----- 0.052 -1.589 -2.553 -3.412 ----- RESID 29 (K): 0.113 0.092 -1.619 -2.819 -2.241 -0.039 RESID 30 (I): 1.750 0.539 -1.868 -1.527 -3.666 0.075 RESID 31 (Q): 2.615 -0.408 -2.294 -1.909 -2.595 0.886 RESID 32 (D): -0.279 -0.185 -4.226 -2.979 -5.672 0.200 RESID 33 (K): -3.490 -0.046 -3.058 -2.366 -1.759 -0.087 RESID 34 (E): -3.006 0.182 -2.705 -4.313 -1.876 0.369 RESID 35 (G): -0.213 ----- -3.416 ----- ----- 0.338 RESID 36 (I): -4.913 ----- ----- ----- ----- -0.707 RESID 38 (P): ----- -0.376 -2.225 -1.363 -1.588 ----- RESID 39 (D): -5.472 -0.106 -3.437 -4.200 -5.581 -0.191 RESID 40 (Q): 1.274 -0.380 -2.170 -2.056 -1.863 0.350 RESID 41 (Q): -1.830 ----- -2.113 ----- ----- 0.257 RESID 42 (R): -11.460 -0.265 -2.843 -2.849 -4.888 -0.394 RESID 43 (L): -2.890 0.519 -3.701 -3.683 0.090 -0.002 RESID 44 (I): -2.471 0.530 -1.234 -3.953 -2.647 -0.103 RESID 45 (F): -1.003 0.277 -1.782 -3.700 1.210 -0.145 RESID 46 (A): -19.964 -0.317 -1.749 -2.302 -4.585 0.989 RESID 47 (G): -5.826 ----- -3.675 -2.925 ----- 0.150 RESID 48 (K): -1.067 0.645 -3.400 -4.901 1.003 -0.306 RESID 49 (Q): 1.312 0.163 -3.194 -2.824 -3.361 0.308 RESID 50 (L): 2.582 -0.102 -2.185 -3.591 -1.420 -0.137 RESID 51 (E): 1.664 0.040 -3.101 -3.226 -3.648 0.263 RESID 52 (D): -1.182 -0.229 -3.385 -1.702 -4.931 -0.105 RESID 53 (G): -0.256 ----- -1.912 -2.139 ----- 0.850 RESID 54 (R): -1.662 -0.050 -3.420 -4.204 -1.811 -0.547 RESID 55 (T): -5.146 -0.141 -2.554 -2.728 -2.387 -0.564 RESID 56 (L): -2.618 -0.125 -0.695 -1.293 -4.320 -0.220 RESID 57 (S): -1.351 -0.006 -1.105 -3.271 -2.454 0.214 RESID 58 (D): 1.470 -0.223 -3.498 -3.469 -5.922 0.107 RESID 59 (Y): -1.775 0.132 -2.965 -3.230 -2.213 -0.372 RESID 60 (N): -0.786 -0.067 -3.155 -2.738 -1.512 -0.136 RESID 61 (I): -1.016 -0.503 -4.352 -3.006 -3.527 -1.171 RESID 62 (Q): -1.005 -0.062 -2.311 -3.742 -1.132 -0.818 RESID 63 (K): 1.867 -0.208 -3.259 -1.169 -3.285 0.257 RESID 64 (E): -3.163 -0.638 -3.047 -2.913 -5.413 0.622 RESID 65 (S): 1.685 -0.228 -4.956 0.438 -2.921 -0.092 RESID 66 (T): -3.699 0.521 -3.081 -2.550 -1.439 -0.050 RESID 67 (L): -1.564 0.278 -2.709 -2.321 -3.039 0.069 RESID 68 (H): -3.994 0.315 -4.369 -3.204 -2.269 -0.118 RESID 69 (L): -3.118 0.317 -2.813 -2.913 -1.489 -0.137 RESID 70 (V): -0.183 0.037 3.148 -2.836 -3.005 0.012 RESID 71 (L): -0.852 -0.126 -1.484 -1.483 -2.824 -0.129 RESID 72 (R): -0.774 -0.325 -2.517 -1.552 -2.889 -0.087 RESID 73 (L): 0.673 0.301 -0.064 -2.359 -2.735 -0.375 RESID 74 (R): -2.254 -0.381 -1.822 -1.770 -3.266 0.209 RESID 75 (G): 1.380 ----- -3.426 -3.058 ----- -0.480 DATA CS_STAT_INFO N RMS: 3.852 ppm Count: 70 Average Difference: 1.703 +/- 3.480 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 71 Average Difference: -0.029 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 2.810 ppm Count: 70 Average Difference: 2.568 +/- 1.150 ppm DATA CS_STAT_INFO CA RMS: 2.954 ppm Count: 68 Average Difference: 2.796 +/- 0.960 ppm DATA CS_STAT_INFO CB RMS: 3.264 ppm Count: 64 Average Difference: 2.884 +/- 1.540 ppm DATA CS_STAT_INFO HN RMS: 0.416 ppm Count: 70 Average Difference: 0.019 +/- 0.419 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 124.960 124.960 120.704 4.256 RESID 2 (Q): HA 5.089 5.089 5.109 -0.020 RESID 2 (Q): C 172.479 172.479 175.439 -2.960 RESID 2 (Q): CA 52.320 52.320 54.494 -2.174 RESID 2 (Q): CB 28.181 28.181 31.331 -3.150 RESID 2 (Q): H 8.807 8.807 8.172 0.635 RESID 3 (I): N 116.556 116.556 114.587 1.969 RESID 3 (I): HA 4.178 4.178 4.476 -0.298 RESID 3 (I): C 169.813 169.813 173.809 -3.996 RESID 3 (I): CA 56.621 56.621 59.803 -3.182 RESID 3 (I): CB 39.105 39.105 41.630 -2.525 RESID 3 (I): H 8.237 8.237 8.385 -0.148 RESID 4 (F): N 118.417 118.417 117.937 0.480 RESID 4 (F): HA 5.499 5.499 5.538 -0.039 RESID 4 (F): C 172.505 172.505 174.969 -2.464 RESID 4 (F): CA 52.824 52.824 56.174 -3.350 RESID 4 (F): CB 38.890 38.890 43.383 -4.493 RESID 4 (F): H 8.675 8.675 9.090 -0.415 RESID 5 (V): N 120.755 120.755 121.748 -0.993 RESID 5 (V): HA 4.587 4.587 4.618 -0.031 RESID 5 (V): C 172.070 172.070 174.661 -2.591 RESID 5 (V): CA 58.120 58.120 61.276 -3.156 RESID 5 (V): CB 32.048 32.048 35.074 -3.026 RESID 5 (V): H 9.190 9.190 9.131 0.059 RESID 6 (K): N 127.964 127.964 128.645 -0.681 RESID 6 (K): HA 5.238 5.238 4.660 0.578 RESID 6 (K): C 174.119 174.119 176.249 -2.130 RESID 6 (K): CA 51.871 51.871 55.361 -3.490 RESID 6 (K): CB 32.668 32.668 34.565 -1.897 RESID 6 (K): H 8.758 8.758 9.194 -0.435 RESID 7 (T): N 115.618 115.618 118.832 -3.214 RESID 7 (T): HA 4.912 4.912 4.614 0.298 RESID 7 (T): C 173.994 173.994 176.509 -2.515 RESID 7 (T): CA 57.844 57.844 60.622 -2.778 RESID 7 (T): CB 68.137 68.137 70.088 -1.951 RESID 7 (T): H 8.573 8.573 8.235 0.338 RESID 8 (L): N 122.083 122.083 118.969 3.114 RESID 8 (L): HA 4.209 4.209 4.474 -0.265 RESID 8 (L): C 176.005 176.005 177.502 -1.497 RESID 8 (L): CA 55.656 55.656 57.170 -1.514 RESID 8 (L): CB 39.247 39.247 40.036 -0.789 RESID 8 (L): H 9.034 9.034 8.715 0.319 RESID 9 (T): N 105.803 105.803 108.529 -2.726 RESID 9 (T): HA 4.503 4.503 4.331 0.172 RESID 9 (T): C 172.624 172.624 175.604 -2.980 RESID 9 (T): CA 58.961 58.961 61.846 -2.885 RESID 9 (T): CB 66.541 66.541 70.083 -3.542 RESID 9 (T): H 7.582 7.582 7.464 0.118 RESID 10 (G): N 109.254 109.254 110.740 -1.486 RESID 10 (G): C 171.405 171.405 173.835 -2.430 RESID 10 (G): CA 42.653 42.653 44.751 -2.098 RESID 10 (G): H 7.770 7.770 7.498 0.272 RESID 11 (K): N 121.278 121.278 123.425 -2.147 RESID 11 (K): HA 4.308 4.308 4.225 0.083 RESID 11 (K): C 173.489 173.489 175.882 -2.393 RESID 11 (K): CA 53.385 53.385 57.067 -3.682 RESID 11 (K): CB 30.172 30.172 32.957 -2.785 RESID 11 (K): H 7.313 7.313 7.681 -0.368 RESID 12 (T): N 120.644 120.644 121.406 -0.762 RESID 12 (T): HA 4.972 4.972 5.135 -0.163 RESID 12 (T): C 171.547 171.547 174.796 -3.249 RESID 12 (T): CA 59.880 59.880 61.633 -1.753 RESID 12 (T): CB 67.386 67.386 69.321 -1.935 RESID 12 (T): H 8.659 8.659 8.179 0.480 RESID 13 (I): N 125.497 125.497 126.562 -1.065 RESID 13 (I): HA 4.538 4.538 4.509 0.029 RESID 13 (I): C 172.300 172.300 175.284 -2.984 RESID 13 (I): CA 57.114 57.114 60.150 -3.036 RESID 13 (I): CB 38.695 38.695 39.319 -0.624 RESID 13 (I): H 9.169 9.169 8.959 0.210 RESID 14 (T): N 120.078 120.078 123.048 -2.970 RESID 14 (T): HA 4.883 4.883 4.661 0.222 RESID 14 (T): C 170.915 170.915 173.754 -2.839 RESID 14 (T): CA 58.998 58.998 61.294 -2.296 RESID 14 (T): CB 67.221 67.221 69.433 -2.212 RESID 14 (T): H 8.596 8.596 8.389 0.207 RESID 15 (L): N 124.381 124.381 127.771 -3.390 RESID 15 (L): HA 4.756 4.756 4.698 0.058 RESID 15 (L): C 172.377 172.377 175.200 -2.823 RESID 15 (L): CA 50.001 50.001 53.320 -3.319 RESID 15 (L): CB 44.121 44.121 45.559 -1.438 RESID 15 (L): H 8.706 8.706 8.079 0.627 RESID 16 (E): N 122.156 122.156 121.678 0.478 RESID 16 (E): HA 4.852 4.852 4.409 0.443 RESID 16 (E): C 172.785 172.785 175.221 -2.436 RESID 16 (E): CA 51.717 51.717 55.651 -3.934 RESID 16 (E): CB 25.232 25.232 30.310 -5.078 RESID 16 (E): H 8.259 8.259 8.455 -0.196 RESID 17 (V): N 115.706 115.706 118.300 -2.594 RESID 17 (V): HA 4.633 4.633 4.532 0.101 RESID 17 (V): C 171.495 171.495 174.414 -2.919 RESID 17 (V): CA 55.667 55.667 59.697 -4.030 RESID 17 (V): CB 33.215 33.215 34.872 -1.657 RESID 17 (V): H 8.631 8.631 8.097 0.534 RESID 18 (E): N 117.702 117.702 119.887 -2.185 RESID 18 (E): H 7.705 7.705 8.623 -0.918 RESID 19 (P): HA 4.037 4.037 4.407 -0.370 RESID 19 (P): C 172.411 172.411 176.813 -4.402 RESID 19 (P): CA 62.565 62.565 64.327 -1.762 RESID 19 (P): CB 29.354 29.354 32.108 -2.754 RESID 20 (S): N 104.376 104.376 111.796 -7.420 RESID 20 (S): HA 4.270 4.270 4.406 -0.136 RESID 20 (S): C 172.006 172.006 174.334 -2.328 RESID 20 (S): CA 54.697 54.697 58.130 -3.433 RESID 20 (S): CB 60.491 60.491 63.272 -2.781 RESID 20 (S): H 7.127 7.127 7.844 -0.717 RESID 21 (D): N 121.646 121.646 122.854 -1.208 RESID 21 (D): HA 4.714 4.714 4.744 -0.030 RESID 21 (D): C 172.786 172.786 175.850 -3.064 RESID 21 (D): CA 51.436 51.436 54.036 -2.600 RESID 21 (D): CB 36.288 36.288 43.362 -7.074 RESID 21 (D): H 7.890 7.890 7.602 0.288 RESID 22 (T): N 109.295 109.295 111.800 -2.505 RESID 22 (T): HA 4.833 4.833 4.486 0.347 RESID 22 (T): C 173.653 173.653 176.119 -2.466 RESID 22 (T): CA 57.439 57.439 60.648 -3.209 RESID 22 (T): CB 68.925 68.925 70.314 -1.389 RESID 22 (T): H 8.202 8.202 8.255 -0.053 RESID 23 (I): N 121.424 121.424 123.202 -1.778 RESID 23 (I): HA 3.596 3.596 3.679 -0.083 RESID 23 (I): C 176.250 176.250 177.392 -1.142 RESID 23 (I): CA 59.208 59.208 63.853 -4.645 RESID 23 (I): CB 31.692 31.692 37.350 -5.658 RESID 23 (I): H 8.450 8.450 8.726 -0.276 RESID 24 (E): N 120.359 120.359 120.288 0.071 RESID 24 (E): HA 3.814 3.814 3.944 -0.130 RESID 24 (E): C 175.008 175.008 178.844 -3.836 RESID 24 (E): CA 56.671 56.671 59.761 -3.090 RESID 24 (E): CB 25.586 25.586 28.974 -3.388 RESID 24 (E): H 8.802 8.802 8.382 0.420 RESID 25 (N): N 119.035 119.035 118.162 0.873 RESID 25 (N): HA 4.393 4.393 4.493 -0.100 RESID 25 (N): C 175.438 175.438 177.236 -1.798 RESID 25 (N): CA 53.655 53.655 56.180 -2.525 RESID 25 (N): CB 36.269 36.269 38.042 -1.774 RESID 25 (N): H 7.928 7.928 8.374 -0.446 RESID 26 (A): N 122.272 122.272 122.431 -0.159 RESID 26 (A): HA 3.811 3.811 3.931 -0.120 RESID 26 (A): C 176.256 176.256 179.319 -3.063 RESID 26 (A): CA 53.046 53.046 55.089 -2.043 RESID 26 (A): CB 13.254 13.254 18.316 -5.062 RESID 26 (A): H 7.949 7.949 7.799 0.150 RESID 27 (K): N 117.069 117.069 118.826 -1.757 RESID 27 (K): H 8.469 8.469 7.518 0.951 RESID 28 (A): HA 4.069 4.069 3.946 0.123 RESID 28 (A): C 177.699 177.699 179.199 -1.500 RESID 28 (A): CA 52.567 52.567 55.298 -2.732 RESID 28 (A): CB 14.953 14.953 18.283 -3.330 RESID 29 (K): N 119.644 119.644 119.343 0.301 RESID 29 (K): HA 4.101 4.101 3.974 0.127 RESID 29 (K): C 177.487 177.487 179.028 -1.541 RESID 29 (K): CA 56.825 56.825 59.490 -2.665 RESID 29 (K): CB 30.222 30.222 32.408 -2.186 RESID 29 (K): H 7.726 7.726 7.834 -0.108 RESID 30 (I): N 121.905 121.905 119.504 2.401 RESID 30 (I): HA 4.182 4.182 3.676 0.506 RESID 30 (I): C 175.724 175.724 177.438 -1.714 RESID 30 (I): CA 63.545 63.545 65.431 -1.886 RESID 30 (I): CB 34.205 34.205 37.993 -3.788 RESID 30 (I): H 8.206 8.206 7.577 0.629 RESID 31 (Q): N 123.624 123.624 121.134 2.490 RESID 31 (Q): HA 3.736 3.736 4.077 -0.341 RESID 31 (Q): C 176.118 176.118 178.195 -2.077 RESID 31 (Q): CA 57.098 57.098 59.092 -1.994 RESID 31 (Q): CB 25.550 25.550 28.546 -2.996 RESID 31 (Q): H 8.597 8.597 7.890 0.707 RESID 32 (D): N 118.441 118.441 118.415 0.026 RESID 32 (D): HA 4.314 4.314 4.481 -0.167 RESID 32 (D): C 173.568 173.568 177.843 -4.275 RESID 32 (D): CA 53.364 53.364 56.332 -2.968 RESID 32 (D): CB 35.153 35.153 40.920 -5.767 RESID 32 (D): H 7.994 7.994 8.025 -0.031 RESID 33 (K): N 115.568 115.568 118.639 -3.071 RESID 33 (K): HA 4.295 4.295 4.306 -0.011 RESID 33 (K): C 174.935 174.935 177.933 -2.998 RESID 33 (K): CA 55.431 55.431 57.707 -2.276 RESID 33 (K): CB 31.813 31.813 33.624 -1.811 RESID 33 (K): H 7.383 7.383 7.606 -0.223 RESID 34 (E): N 113.069 113.069 116.103 -3.034 RESID 34 (E): HA 4.619 4.619 4.447 0.172 RESID 34 (E): C 174.551 174.551 177.421 -2.870 RESID 34 (E): CA 52.222 52.222 55.929 -3.707 RESID 34 (E): CB 28.913 28.913 30.112 -1.199 RESID 34 (E): H 8.697 8.697 8.397 0.300 RESID 35 (G): N 108.734 108.734 109.200 -0.466 RESID 35 (G): C 170.888 170.888 174.338 -3.450 RESID 35 (G): H 8.564 8.564 8.228 0.336 RESID 36 (I): N 116.747 116.747 121.598 -4.851 RESID 36 (I): H 6.763 6.763 7.453 -0.690 RESID 38 (P): HA 3.992 3.992 4.247 -0.255 RESID 38 (P): C 175.657 175.657 177.790 -2.133 RESID 38 (P): CA 63.734 63.734 65.307 -1.573 RESID 38 (P): CB 30.159 30.159 32.127 -1.968 RESID 39 (D): N 113.150 113.150 116.764 -3.614 RESID 39 (D): HA 4.405 4.405 4.378 0.027 RESID 39 (D): C 173.637 173.637 176.258 -2.621 RESID 39 (D): CA 51.963 51.963 56.026 -4.063 RESID 39 (D): CB 34.299 34.299 39.504 -5.205 RESID 39 (D): H 8.758 8.758 8.742 0.016 RESID 40 (Q): N 118.365 118.365 117.557 0.808 RESID 40 (Q): HA 4.401 4.401 4.473 -0.072 RESID 40 (Q): C 172.173 172.173 174.509 -2.336 RESID 40 (Q): CA 52.926 52.926 55.350 -2.424 RESID 40 (Q): CB 27.423 27.423 29.215 -1.792 RESID 40 (Q): H 7.949 7.949 7.600 0.349 RESID 41 (Q): N 117.813 117.813 119.171 -1.358 RESID 41 (Q): C 172.785 172.785 174.936 -2.151 RESID 41 (Q): H 7.490 7.490 7.727 -0.237 RESID 42 (R): N 115.761 115.761 124.098 -8.337 RESID 42 (R): HA 4.427 4.427 4.656 -0.229 RESID 42 (R): C 171.412 171.412 173.888 -2.476 RESID 42 (R): CA 52.312 52.312 55.044 -2.732 RESID 42 (R): CB 28.635 28.635 33.119 -4.484 RESID 42 (R): H 8.631 8.631 8.297 0.334 RESID 43 (L): N 124.185 124.185 127.406 -3.221 RESID 43 (L): HA 5.294 5.294 4.924 0.370 RESID 43 (L): C 172.374 172.374 176.087 -3.713 RESID 43 (L): CA 50.854 50.854 54.328 -3.474 RESID 43 (L): CB 43.114 43.114 43.477 -0.363 RESID 43 (L): H 8.673 8.673 8.630 0.043 RESID 44 (I): N 122.386 122.386 125.208 -2.822 RESID 44 (I): HA 4.919 4.919 4.457 0.462 RESID 44 (I): C 173.248 173.248 174.395 -1.147 RESID 44 (I): CA 56.427 56.427 60.883 -4.456 RESID 44 (I): CB 39.130 39.130 42.136 -3.006 RESID 44 (I): H 8.970 8.970 8.752 0.218 RESID 45 (F): N 125.287 125.287 127.008 -1.721 RESID 45 (F): HA 4.955 4.955 4.841 0.114 RESID 45 (F): C 171.645 171.645 174.886 -3.241 RESID 45 (F): CA 54.395 54.395 57.700 -3.305 RESID 45 (F): CB 41.282 41.282 39.665 1.617 RESID 45 (F): H 8.658 8.658 8.660 -0.002 RESID 46 (A): N 100.596 100.596 123.299 -22.703 RESID 46 (A): HA 3.626 3.626 3.810 -0.184 RESID 46 (A): C 174.527 174.527 176.913 -2.386 RESID 46 (A): CA 49.877 49.877 53.212 -3.335 RESID 46 (A): CB 13.867 13.867 17.673 -3.806 RESID 46 (A): H 8.687 8.687 8.147 0.540 RESID 47 (G): N 102.825 102.825 103.437 -0.612 RESID 47 (G): C 171.138 171.138 174.873 -3.735 RESID 47 (G): CA 42.658 42.658 44.086 -1.428 RESID 47 (G): H 8.193 8.193 8.380 -0.187 RESID 48 (K): N 121.451 121.451 118.340 3.111 RESID 48 (K): HA 4.542 4.542 4.368 0.174 RESID 48 (K): C 171.954 171.954 177.368 -5.414 RESID 48 (K): CA 51.653 51.653 56.996 -5.343 RESID 48 (K): CB 31.761 31.761 32.711 -0.950 RESID 48 (K): H 7.888 7.888 7.500 0.388 RESID 49 (Q): N 121.884 121.884 118.423 3.461 RESID 49 (Q): HA 4.418 4.418 4.282 0.136 RESID 49 (Q): C 173.073 173.073 175.437 -2.364 RESID 49 (Q): CA 52.999 52.999 55.601 -2.602 RESID 49 (Q): CB 26.041 26.041 28.860 -2.819 RESID 49 (Q): H 8.521 8.521 8.294 0.227 RESID 50 (L): N 125.208 125.208 120.614 4.594 RESID 50 (L): HA 3.946 3.946 4.470 -0.524 RESID 50 (L): C 173.823 173.823 176.901 -3.078 RESID 50 (L): CA 51.582 51.582 54.063 -2.481 RESID 50 (L): CB 38.906 38.906 42.703 -3.797 RESID 50 (L): H 8.427 8.427 7.339 1.088 RESID 51 (E): N 122.400 122.400 121.261 1.139 RESID 51 (E): HA 4.424 4.424 4.341 0.083 RESID 51 (E): C 173.730 173.730 177.559 -3.829 RESID 51 (E): CA 52.821 52.821 55.969 -3.148 RESID 51 (E): CB 27.076 27.076 30.612 -3.536 RESID 51 (E): H 8.333 8.333 8.426 -0.093 RESID 52 (D): N 119.615 119.615 121.842 -2.227 RESID 52 (D): HA 4.259 4.259 4.394 -0.135 RESID 52 (D): C 173.507 173.507 177.684 -4.177 RESID 52 (D): CA 53.536 53.536 56.466 -2.930 RESID 52 (D): CB 36.441 36.441 40.864 -4.423 RESID 52 (D): H 8.490 8.490 8.719 -0.229 RESID 53 (G): N 104.158 104.158 107.134 -2.976 RESID 53 (G): C 172.296 172.296 175.107 -2.811 RESID 53 (G): CA 42.633 42.633 45.889 -3.256 RESID 53 (G): H 8.622 8.622 8.103 0.519 RESID 54 (R): N 119.010 119.010 120.855 -1.845 RESID 54 (R): HA 4.468 4.468 4.667 -0.199 RESID 54 (R): C 172.237 172.237 175.377 -3.140 RESID 54 (R): CA 51.747 51.747 54.364 -2.617 RESID 54 (R): CB 29.572 29.572 31.429 -1.857 RESID 54 (R): H 7.397 7.397 7.801 -0.404 RESID 55 (T): N 106.762 106.762 111.380 -4.618 RESID 55 (T): HA 4.545 4.545 4.641 -0.096 RESID 55 (T): C 173.492 173.492 175.613 -2.121 RESID 55 (T): CA 57.122 57.122 60.104 -2.982 RESID 55 (T): CB 69.087 69.087 71.056 -1.969 RESID 55 (T): H 7.536 7.536 8.105 -0.569 RESID 56 (L): N 119.096 119.096 120.533 -1.437 RESID 56 (L): HA 3.962 3.962 4.178 -0.216 RESID 56 (L): C 178.169 178.169 179.192 -1.023 RESID 56 (L): CA 56.276 56.276 57.215 -0.939 RESID 56 (L): CB 37.245 37.245 41.655 -4.410 RESID 56 (L): H 8.258 8.258 8.311 -0.053 RESID 57 (S): N 113.389 113.389 114.944 -1.555 RESID 57 (S): HA 4.180 4.180 4.176 0.004 RESID 57 (S): C 175.491 175.491 176.327 -0.836 RESID 57 (S): CA 57.967 57.967 61.228 -3.261 RESID 57 (S): CB 59.730 59.730 62.439 -2.709 RESID 57 (S): H 8.484 8.484 8.402 0.082 RESID 58 (D): N 122.795 122.795 122.175 0.620 RESID 58 (D): HA 4.274 4.274 4.481 -0.207 RESID 58 (D): C 173.529 173.529 177.255 -3.726 RESID 58 (D): CA 52.819 52.819 56.471 -3.652 RESID 58 (D): CB 34.660 34.660 40.901 -6.241 RESID 58 (D): H 7.893 7.893 7.764 0.129 RESID 59 (Y): N 116.135 116.135 117.584 -1.449 RESID 59 (Y): HA 4.623 4.623 4.511 0.112 RESID 59 (Y): C 171.756 171.756 174.670 -2.914 RESID 59 (Y): CA 55.546 55.546 58.973 -3.427 RESID 59 (Y): CB 37.146 37.146 38.974 -1.828 RESID 59 (Y): H 7.243 7.243 7.524 -0.281 RESID 60 (N): N 115.660 115.660 115.983 -0.323 RESID 60 (N): HA 4.281 4.281 4.351 -0.070 RESID 60 (N): C 171.419 171.419 174.461 -3.042 RESID 60 (N): CA 51.470 51.470 53.711 -2.241 RESID 60 (N): CB 34.647 34.647 36.581 -1.934 RESID 60 (N): H 8.108 8.108 8.145 -0.037 RESID 61 (I): N 118.591 118.591 118.906 -0.315 RESID 61 (I): HA 3.259 3.259 3.715 -0.456 RESID 61 (I): C 171.673 171.673 176.427 -4.754 RESID 61 (I): CA 59.737 59.737 62.122 -2.385 RESID 61 (I): CB 34.117 34.117 36.510 -2.393 RESID 61 (I): H 7.031 7.031 8.195 -1.164 RESID 62 (Q): N 125.176 125.176 125.989 -0.813 RESID 62 (Q): HA 4.468 4.468 4.533 -0.065 RESID 62 (Q): C 172.907 172.907 175.531 -2.624 RESID 62 (Q): CA 50.947 50.947 54.758 -3.811 RESID 62 (Q): CB 29.300 29.300 30.628 -1.328 RESID 62 (Q): H 7.645 7.645 8.414 -0.769 RESID 63 (K): N 120.040 120.040 118.206 1.834 RESID 63 (K): HA 3.910 3.910 4.247 -0.337 RESID 63 (K): C 173.589 173.589 176.846 -3.257 RESID 63 (K): CA 55.292 55.292 56.242 -0.950 RESID 63 (K): CB 29.920 29.920 33.489 -3.570 RESID 63 (K): H 8.416 8.416 8.172 0.244 RESID 64 (E): N 113.699 113.699 115.656 -1.957 RESID 64 (E): HA 3.516 3.516 4.273 -0.757 RESID 64 (E): C 172.267 172.267 175.812 -3.545 RESID 64 (E): CA 54.715 54.715 57.985 -3.270 RESID 64 (E): CB 22.801 22.801 28.104 -5.303 RESID 64 (E): H 9.180 9.180 8.671 0.509 RESID 65 (S): N 115.564 115.564 113.947 1.617 RESID 65 (S): HA 4.531 4.531 4.707 -0.176 RESID 65 (S): C 169.375 169.375 173.942 -4.567 RESID 65 (S): CA 58.422 58.422 58.670 -0.248 RESID 65 (S): CB 62.153 62.153 64.797 -2.644 RESID 65 (S): H 7.818 7.818 7.677 0.141 RESID 66 (T): N 117.311 117.311 119.659 -2.348 RESID 66 (T): HA 5.106 5.106 4.891 0.215 RESID 66 (T): C 171.057 171.057 173.978 -2.921 RESID 66 (T): CA 59.814 59.814 61.753 -1.939 RESID 66 (T): CB 67.491 67.491 69.725 -2.234 RESID 66 (T): H 8.704 8.704 8.610 0.094 RESID 67 (L): N 127.157 127.157 128.224 -1.067 RESID 67 (L): HA 4.951 4.951 4.746 0.205 RESID 67 (L): C 173.090 173.090 175.523 -2.433 RESID 67 (L): CA 51.708 51.708 53.991 -2.283 RESID 67 (L): CB 41.391 41.391 45.066 -3.675 RESID 67 (L): H 9.318 9.318 9.155 0.163 RESID 68 (H): N 118.227 118.227 120.877 -2.650 RESID 68 (H): HA 5.170 5.170 4.813 0.357 RESID 68 (H): C 170.031 170.031 174.178 -4.147 RESID 68 (H): CA 52.064 52.064 55.965 -3.901 RESID 68 (H): CB 27.536 27.536 30.300 -2.764 RESID 68 (H): H 9.141 9.141 8.969 0.172 RESID 69 (L): N 124.847 124.847 128.214 -3.367 RESID 69 (L): HA 5.108 5.108 5.239 -0.131 RESID 69 (L): C 172.304 172.304 174.929 -2.625 RESID 69 (L): CA 51.646 51.646 53.819 -2.172 RESID 69 (L): CB 41.603 41.603 43.423 -1.820 RESID 69 (L): H 8.332 8.332 8.351 -0.019 RESID 70 (V): N 128.173 128.173 127.250 0.923 RESID 70 (V): HA 4.450 4.450 4.477 -0.027 RESID 70 (V): C 177.746 177.746 174.266 3.480 RESID 70 (V): CA 58.395 58.395 60.034 -1.639 RESID 70 (V): CB 31.198 31.198 35.283 -4.085 RESID 70 (V): H 9.159 9.159 8.862 0.297 RESID 71 (L): N 124.557 124.557 123.544 1.013 RESID 71 (L): HA 4.922 4.922 5.025 -0.103 RESID 71 (L): C 174.917 174.917 177.052 -2.135 RESID 71 (L): CA 51.830 51.830 53.075 -1.245 RESID 71 (L): CB 39.997 39.997 43.370 -3.373 RESID 71 (L): H 8.273 8.273 8.346 -0.073 RESID 72 (R): N 123.440 123.440 124.197 -0.757 RESID 72 (R): HA 4.249 4.249 4.475 -0.226 RESID 72 (R): C 172.657 172.657 175.280 -2.623 RESID 72 (R): CA 52.746 52.746 55.575 -2.829 RESID 72 (R): CB 28.058 28.058 29.422 -1.364 RESID 72 (R): H 8.532 8.532 8.412 0.120 RESID 73 (L): N 124.189 124.189 126.160 -1.971 RESID 73 (L): HA 4.271 4.271 4.407 -0.136 RESID 73 (L): C 174.691 174.691 175.253 -0.562 RESID 73 (L): CA 52.361 52.361 55.748 -3.387 RESID 73 (L): CB 39.708 39.708 43.578 -3.870 RESID 73 (L): H 8.289 8.289 8.241 0.048 RESID 74 (R): N 121.162 121.162 123.924 -2.762 RESID 74 (R): HA 4.247 4.247 4.834 -0.587 RESID 74 (R): C 173.901 173.901 175.833 -1.932 RESID 74 (R): CA 53.625 53.625 55.381 -1.756 RESID 74 (R): CB 28.134 28.134 31.675 -3.541 RESID 74 (R): H 8.268 8.268 8.408 -0.140 RESID 75 (G): N 110.230 110.230 109.658 0.572 RESID 75 (G): C 171.504 171.504 174.123 -2.619 RESID 75 (G): CA 42.404 42.404 44.604 -2.200 RESID 75 (G): H 8.367 8.367 8.493 -0.126 N HA C CA CB H RESID 3 (I): 1.969 -0.298 -3.996 -3.182 -2.525 -0.148 RESID 4 (F): 0.480 -0.039 -2.464 -3.350 -4.493 -0.415 RESID 5 (V): -0.993 -0.031 -2.591 -3.156 -3.026 0.059 RESID 6 (K): -0.681 0.578 -2.130 -3.490 -1.897 -0.435 RESID 7 (T): -3.214 0.298 -2.515 -2.778 -1.951 0.338 RESID 8 (L): 3.114 -0.265 -1.497 -1.514 -0.789 0.319 RESID 9 (T): -2.726 0.172 -2.980 -2.885 -3.542 0.118 RESID 10 (G): -1.486 ----- -2.430 -2.098 ----- 0.272 RESID 11 (K): -2.147 0.083 -2.393 -3.682 -2.785 -0.368 RESID 12 (T): -0.762 -0.163 -3.249 -1.753 -1.935 0.480 RESID 13 (I): -1.065 0.029 -2.984 -3.036 -0.624 0.210 RESID 14 (T): -2.970 0.222 -2.839 -2.296 -2.212 0.207 RESID 15 (L): -3.390 0.058 -2.823 -3.319 -1.438 0.627 RESID 16 (E): 0.478 0.443 -2.436 -3.934 -5.078 -0.196 RESID 17 (V): -2.594 0.101 -2.919 -4.030 -1.657 0.534 RESID 18 (E): -2.185 ----- ----- ----- ----- -0.918 RESID 19 (P): ----- -0.370 -4.402 -1.762 -2.754 ----- RESID 20 (S): -7.420 -0.136 -2.328 -3.433 -2.781 -0.717 RESID 21 (D): -1.208 -0.030 -3.064 -2.600 -7.074 0.288 RESID 22 (T): -2.505 0.347 -2.466 -3.209 -1.389 -0.053 RESID 23 (I): -1.778 -0.083 -1.142 -4.645 -5.658 -0.276 RESID 24 (E): 0.071 -0.130 -3.836 -3.090 -3.388 0.420 RESID 25 (N): 0.873 -0.100 -1.798 -2.525 -1.774 -0.446 RESID 26 (A): -0.159 -0.120 -3.063 -2.043 -5.062 0.150 RESID 27 (K): -1.757 ----- ----- ----- ----- 0.951 RESID 28 (A): ----- 0.123 -1.500 -2.732 -3.330 ----- RESID 29 (K): 0.301 0.127 -1.541 -2.665 -2.186 -0.108 RESID 30 (I): 2.401 0.506 -1.714 -1.886 -3.788 0.629 RESID 31 (Q): 2.490 -0.341 -2.077 -1.994 -2.996 0.707 RESID 32 (D): 0.026 -0.167 -4.275 -2.968 -5.767 -0.031 RESID 33 (K): -3.071 -0.011 -2.998 -2.276 -1.811 -0.223 RESID 34 (E): -3.034 0.172 -2.870 -3.707 -1.199 0.300 RESID 35 (G): -0.466 ----- -3.450 ----- ----- 0.336 RESID 36 (I): -4.851 ----- ----- ----- ----- -0.690 RESID 38 (P): ----- -0.255 -2.133 -1.573 -1.968 ----- RESID 39 (D): -3.614 0.027 -2.621 -4.063 -5.205 0.016 RESID 40 (Q): 0.808 -0.072 -2.336 -2.424 -1.792 0.349 RESID 41 (Q): -1.358 ----- -2.151 ----- ----- -0.237 RESID 42 (R): -8.337 -0.229 -2.476 -2.732 -4.484 0.334 RESID 43 (L): -3.221 0.370 -3.713 -3.474 -0.363 0.043 RESID 44 (I): -2.822 0.462 -1.147 -4.456 -3.006 0.218 RESID 45 (F): -1.721 0.114 -3.241 -3.305 1.617 -0.002 RESID 46 (A): -22.703 -0.184 -2.386 -3.335 -3.806 0.540 RESID 47 (G): -0.612 ----- -3.735 -1.428 ----- -0.187 RESID 48 (K): 3.111 0.174 -5.414 -5.343 -0.950 0.388 RESID 49 (Q): 3.461 0.136 -2.364 -2.602 -2.819 0.227 RESID 50 (L): 4.594 -0.524 -3.078 -2.481 -3.797 1.088 RESID 51 (E): 1.139 0.083 -3.829 -3.148 -3.536 -0.093 RESID 52 (D): -2.227 -0.135 -4.177 -2.930 -4.423 -0.229 RESID 53 (G): -2.976 ----- -2.811 -3.256 ----- 0.519 RESID 54 (R): -1.845 -0.199 -3.140 -2.617 -1.857 -0.404 RESID 55 (T): -4.618 -0.096 -2.121 -2.982 -1.969 -0.569 RESID 56 (L): -1.437 -0.216 -1.023 -0.939 -4.410 -0.053 RESID 57 (S): -1.555 0.004 -0.836 -3.261 -2.709 0.082 RESID 58 (D): 0.620 -0.207 -3.726 -3.652 -6.241 0.129 RESID 59 (Y): -1.449 0.112 -2.914 -3.427 -1.828 -0.281 RESID 60 (N): -0.323 -0.070 -3.042 -2.241 -1.934 -0.037 RESID 61 (I): -0.315 -0.456 -4.754 -2.385 -2.393 -1.164 RESID 62 (Q): -0.813 -0.065 -2.624 -3.811 -1.328 -0.769 RESID 63 (K): 1.834 -0.337 -3.257 -0.950 -3.570 0.244 RESID 64 (E): -1.957 -0.757 -3.545 -3.270 -5.303 0.509 RESID 65 (S): 1.617 -0.176 -4.567 -0.248 -2.644 0.141 RESID 66 (T): -2.348 0.215 -2.921 -1.939 -2.234 0.094 RESID 67 (L): -1.067 0.205 -2.433 -2.283 -3.675 0.163 RESID 68 (H): -2.650 0.357 -4.147 -3.901 -2.764 0.172 RESID 69 (L): -3.367 -0.131 -2.625 -2.172 -1.820 -0.019 RESID 70 (V): 0.923 -0.027 3.480 -1.639 -4.085 0.297 RESID 71 (L): 1.013 -0.103 -2.135 -1.245 -3.373 -0.073 RESID 72 (R): -0.757 -0.226 -2.623 -2.829 -1.364 0.120 RESID 73 (L): -1.971 -0.136 -0.562 -3.387 -3.870 0.048 RESID 74 (R): -2.762 -0.587 -1.932 -1.756 -3.541 -0.140 RESID 75 (G): 0.572 ----- -2.619 -2.200 ----- -0.126 DATA CS_STAT_INFO N RMS: 3.737 ppm Count: 70 Average Difference: 1.331 +/- 3.518 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 71 Average Difference: 0.013 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 2.930 ppm Count: 70 Average Difference: 2.677 +/- 1.198 ppm DATA CS_STAT_INFO CA RMS: 2.913 ppm Count: 68 Average Difference: 2.763 +/- 0.928 ppm DATA CS_STAT_INFO CB RMS: 3.280 ppm Count: 64 Average Difference: 2.899 +/- 1.548 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 70 Average Difference: -0.056 +/- 0.417 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 124.960 124.960 119.987 4.973 RESID 2 (Q): HA 5.089 5.089 5.100 -0.011 RESID 2 (Q): C 172.479 172.479 175.195 -2.716 RESID 2 (Q): CA 52.320 52.320 54.626 -2.306 RESID 2 (Q): CB 28.181 28.181 30.803 -2.622 RESID 2 (Q): H 8.807 8.807 7.906 0.901 RESID 3 (I): N 116.556 116.556 114.571 1.985 RESID 3 (I): HA 4.178 4.178 4.384 -0.206 RESID 3 (I): C 169.813 169.813 173.796 -3.983 RESID 3 (I): CA 56.621 56.621 60.095 -3.474 RESID 3 (I): CB 39.105 39.105 41.476 -2.371 RESID 3 (I): H 8.237 8.237 8.460 -0.223 RESID 4 (F): N 118.417 118.417 119.380 -0.963 RESID 4 (F): HA 5.499 5.499 5.536 -0.037 RESID 4 (F): C 172.505 172.505 175.197 -2.692 RESID 4 (F): CA 52.824 52.824 56.181 -3.357 RESID 4 (F): CB 38.890 38.890 42.407 -3.517 RESID 4 (F): H 8.675 8.675 8.743 -0.068 RESID 5 (V): N 120.755 120.755 122.732 -1.977 RESID 5 (V): HA 4.587 4.587 4.608 -0.021 RESID 5 (V): C 172.070 172.070 175.004 -2.934 RESID 5 (V): CA 58.120 58.120 61.094 -2.974 RESID 5 (V): CB 32.048 32.048 34.201 -2.153 RESID 5 (V): H 9.190 9.190 9.024 0.166 RESID 6 (K): N 127.964 127.964 128.724 -0.760 RESID 6 (K): HA 5.238 5.238 4.697 0.541 RESID 6 (K): C 174.119 174.119 175.650 -1.531 RESID 6 (K): CA 51.871 51.871 54.648 -2.777 RESID 6 (K): CB 32.668 32.668 33.882 -1.214 RESID 6 (K): H 8.758 8.758 9.178 -0.420 RESID 7 (T): N 115.618 115.618 115.025 0.593 RESID 7 (T): HA 4.912 4.912 4.997 -0.085 RESID 7 (T): C 173.994 173.994 176.681 -2.687 RESID 7 (T): CA 57.844 57.844 59.209 -1.365 RESID 7 (T): CB 68.137 68.137 71.611 -3.474 RESID 7 (T): H 8.573 8.573 8.102 0.471 RESID 8 (L): N 122.083 122.083 120.726 1.357 RESID 8 (L): HA 4.209 4.209 4.243 -0.034 RESID 8 (L): C 176.005 176.005 178.023 -2.018 RESID 8 (L): CA 55.656 55.656 57.459 -1.802 RESID 8 (L): CB 39.247 39.247 40.859 -1.612 RESID 8 (L): H 9.034 9.034 9.012 0.022 RESID 9 (T): N 105.803 105.803 108.337 -2.534 RESID 9 (T): HA 4.503 4.503 4.394 0.109 RESID 9 (T): C 172.624 172.624 176.296 -3.672 RESID 9 (T): CA 58.961 58.961 61.666 -2.705 RESID 9 (T): CB 66.541 66.541 69.523 -2.982 RESID 9 (T): H 7.582 7.582 7.610 -0.028 RESID 10 (G): N 109.254 109.254 111.938 -2.684 RESID 10 (G): C 171.405 171.405 174.444 -3.039 RESID 10 (G): CA 42.653 42.653 45.632 -2.979 RESID 10 (G): H 7.770 7.770 8.333 -0.563 RESID 11 (K): N 121.278 121.278 123.731 -2.453 RESID 11 (K): HA 4.308 4.308 4.091 0.217 RESID 11 (K): C 173.489 173.489 175.872 -2.383 RESID 11 (K): CA 53.385 53.385 56.681 -3.296 RESID 11 (K): CB 30.172 30.172 32.517 -2.345 RESID 11 (K): H 7.313 7.313 7.386 -0.073 RESID 12 (T): N 120.644 120.644 120.042 0.602 RESID 12 (T): HA 4.972 4.972 4.891 0.081 RESID 12 (T): C 171.547 171.547 174.516 -2.969 RESID 12 (T): CA 59.880 59.880 61.983 -2.103 RESID 12 (T): CB 67.386 67.386 69.289 -1.903 RESID 12 (T): H 8.659 8.659 8.180 0.479 RESID 13 (I): N 125.497 125.497 127.415 -1.918 RESID 13 (I): HA 4.538 4.538 4.507 0.031 RESID 13 (I): C 172.300 172.300 175.445 -3.145 RESID 13 (I): CA 57.114 57.114 60.040 -2.926 RESID 13 (I): CB 38.695 38.695 39.707 -1.012 RESID 13 (I): H 9.169 9.169 8.658 0.511 RESID 14 (T): N 120.078 120.078 122.574 -2.496 RESID 14 (T): HA 4.883 4.883 4.850 0.033 RESID 14 (T): C 170.915 170.915 173.811 -2.896 RESID 14 (T): CA 58.998 58.998 61.489 -2.491 RESID 14 (T): CB 67.221 67.221 69.436 -2.215 RESID 14 (T): H 8.596 8.596 8.399 0.197 RESID 15 (L): N 124.381 124.381 127.913 -3.532 RESID 15 (L): HA 4.756 4.756 4.722 0.034 RESID 15 (L): C 172.377 172.377 175.426 -3.049 RESID 15 (L): CA 50.001 50.001 53.421 -3.420 RESID 15 (L): CB 44.121 44.121 45.163 -1.042 RESID 15 (L): H 8.706 8.706 8.511 0.195 RESID 16 (E): N 122.156 122.156 121.909 0.247 RESID 16 (E): HA 4.852 4.852 4.434 0.418 RESID 16 (E): C 172.785 172.785 175.277 -2.492 RESID 16 (E): CA 51.717 51.717 55.758 -4.041 RESID 16 (E): CB 25.232 25.232 30.443 -5.211 RESID 16 (E): H 8.259 8.259 8.587 -0.328 RESID 17 (V): N 115.706 115.706 120.497 -4.791 RESID 17 (V): HA 4.633 4.633 4.453 0.180 RESID 17 (V): C 171.495 171.495 173.786 -2.291 RESID 17 (V): CA 55.667 55.667 59.690 -4.023 RESID 17 (V): CB 33.215 33.215 35.079 -1.864 RESID 17 (V): H 8.631 8.631 7.856 0.775 RESID 18 (E): N 117.702 117.702 120.473 -2.771 RESID 18 (E): H 7.705 7.705 8.496 -0.791 RESID 19 (P): HA 4.037 4.037 4.405 -0.368 RESID 19 (P): C 172.411 172.411 176.462 -4.051 RESID 19 (P): CA 62.565 62.565 64.387 -1.822 RESID 19 (P): CB 29.354 29.354 32.015 -2.661 RESID 20 (S): N 104.376 104.376 111.828 -7.452 RESID 20 (S): HA 4.270 4.270 4.528 -0.258 RESID 20 (S): C 172.006 172.006 174.157 -2.151 RESID 20 (S): CA 54.697 54.697 57.309 -2.612 RESID 20 (S): CB 60.491 60.491 63.821 -3.330 RESID 20 (S): H 7.127 7.127 7.733 -0.606 RESID 21 (D): N 121.646 121.646 122.208 -0.562 RESID 21 (D): HA 4.714 4.714 4.816 -0.102 RESID 21 (D): C 172.786 172.786 175.814 -3.028 RESID 21 (D): CA 51.436 51.436 54.411 -2.975 RESID 21 (D): CB 36.288 36.288 42.247 -5.959 RESID 21 (D): H 7.890 7.890 7.808 0.082 RESID 22 (T): N 109.295 109.295 108.725 0.570 RESID 22 (T): HA 4.833 4.833 4.693 0.140 RESID 22 (T): C 173.653 173.653 176.094 -2.441 RESID 22 (T): CA 57.439 57.439 59.330 -1.891 RESID 22 (T): CB 68.925 68.925 71.915 -2.990 RESID 22 (T): H 8.202 8.202 7.965 0.237 RESID 23 (I): N 121.424 121.424 120.748 0.676 RESID 23 (I): HA 3.596 3.596 3.742 -0.146 RESID 23 (I): C 176.250 176.250 177.494 -1.244 RESID 23 (I): CA 59.208 59.208 62.531 -3.322 RESID 23 (I): CB 31.692 31.692 36.253 -4.561 RESID 23 (I): H 8.450 8.450 8.841 -0.391 RESID 24 (E): N 120.359 120.359 120.953 -0.594 RESID 24 (E): HA 3.814 3.814 3.893 -0.079 RESID 24 (E): C 175.008 175.008 178.721 -3.713 RESID 24 (E): CA 56.671 56.671 60.006 -3.335 RESID 24 (E): CB 25.586 25.586 29.261 -3.675 RESID 24 (E): H 8.802 8.802 8.538 0.264 RESID 25 (N): N 119.035 119.035 117.761 1.274 RESID 25 (N): HA 4.393 4.393 4.524 -0.131 RESID 25 (N): C 175.438 175.438 177.325 -1.887 RESID 25 (N): CA 53.655 53.655 56.019 -2.364 RESID 25 (N): CB 36.269 36.269 38.415 -2.146 RESID 25 (N): H 7.928 7.928 7.866 0.062 RESID 26 (A): N 122.272 122.272 122.949 -0.677 RESID 26 (A): HA 3.811 3.811 3.987 -0.176 RESID 26 (A): C 176.256 176.256 179.323 -3.067 RESID 26 (A): CA 53.046 53.046 55.009 -1.963 RESID 26 (A): CB 13.254 13.254 18.466 -5.212 RESID 26 (A): H 7.949 7.949 7.446 0.503 RESID 27 (K): N 117.069 117.069 118.927 -1.858 RESID 27 (K): H 8.469 8.469 8.411 0.058 RESID 28 (A): HA 4.069 4.069 3.990 0.079 RESID 28 (A): C 177.699 177.699 179.215 -1.516 RESID 28 (A): CA 52.567 52.567 55.411 -2.844 RESID 28 (A): CB 14.953 14.953 18.337 -3.384 RESID 29 (K): N 119.644 119.644 119.451 0.193 RESID 29 (K): HA 4.101 4.101 3.970 0.131 RESID 29 (K): C 177.487 177.487 179.091 -1.604 RESID 29 (K): CA 56.825 56.825 59.487 -2.662 RESID 29 (K): CB 30.222 30.222 32.391 -2.169 RESID 29 (K): H 7.726 7.726 7.528 0.198 RESID 30 (I): N 121.905 121.905 119.643 2.262 RESID 30 (I): HA 4.182 4.182 3.631 0.551 RESID 30 (I): C 175.724 175.724 177.705 -1.981 RESID 30 (I): CA 63.545 63.545 64.995 -1.450 RESID 30 (I): CB 34.205 34.205 37.912 -3.707 RESID 30 (I): H 8.206 8.206 7.701 0.505 RESID 31 (Q): N 123.624 123.624 121.153 2.471 RESID 31 (Q): HA 3.736 3.736 4.092 -0.356 RESID 31 (Q): C 176.118 176.118 178.190 -2.072 RESID 31 (Q): CA 57.098 57.098 59.022 -1.923 RESID 31 (Q): CB 25.550 25.550 28.565 -3.015 RESID 31 (Q): H 8.597 8.597 7.931 0.666 RESID 32 (D): N 118.441 118.441 118.388 0.053 RESID 32 (D): HA 4.314 4.314 4.474 -0.160 RESID 32 (D): C 173.568 173.568 177.870 -4.302 RESID 32 (D): CA 53.364 53.364 56.322 -2.958 RESID 32 (D): CB 35.153 35.153 40.952 -5.799 RESID 32 (D): H 7.994 7.994 8.158 -0.164 RESID 33 (K): N 115.568 115.568 118.695 -3.127 RESID 33 (K): HA 4.295 4.295 4.311 -0.016 RESID 33 (K): C 174.935 174.935 177.965 -3.030 RESID 33 (K): CA 55.431 55.431 57.722 -2.291 RESID 33 (K): CB 31.813 31.813 33.681 -1.868 RESID 33 (K): H 7.383 7.383 7.712 -0.329 RESID 34 (E): N 113.069 113.069 115.666 -2.597 RESID 34 (E): HA 4.619 4.619 4.492 0.127 RESID 34 (E): C 174.551 174.551 177.199 -2.648 RESID 34 (E): CA 52.222 52.222 55.825 -3.603 RESID 34 (E): CB 28.913 28.913 30.278 -1.365 RESID 34 (E): H 8.697 8.697 8.323 0.374 RESID 35 (G): N 108.734 108.734 109.752 -1.018 RESID 35 (G): C 170.888 170.888 174.342 -3.454 RESID 35 (G): H 8.564 8.564 8.103 0.461 RESID 36 (I): N 116.747 116.747 121.044 -4.297 RESID 36 (I): H 6.763 6.763 7.454 -0.691 RESID 38 (P): HA 3.992 3.992 4.388 -0.396 RESID 38 (P): C 175.657 175.657 177.735 -2.078 RESID 38 (P): CA 63.734 63.734 64.898 -1.165 RESID 38 (P): CB 30.159 30.159 31.923 -1.764 RESID 39 (D): N 113.150 113.150 117.653 -4.503 RESID 39 (D): HA 4.405 4.405 4.516 -0.111 RESID 39 (D): C 173.637 173.637 176.525 -2.888 RESID 39 (D): CA 51.963 51.963 56.269 -4.306 RESID 39 (D): CB 34.299 34.299 40.122 -5.823 RESID 39 (D): H 8.758 8.758 8.641 0.117 RESID 40 (Q): N 118.365 118.365 116.869 1.496 RESID 40 (Q): HA 4.401 4.401 4.736 -0.335 RESID 40 (Q): C 172.173 172.173 174.543 -2.370 RESID 40 (Q): CA 52.926 52.926 55.396 -2.470 RESID 40 (Q): CB 27.423 27.423 29.771 -2.348 RESID 40 (Q): H 7.949 7.949 7.465 0.484 RESID 41 (Q): N 117.813 117.813 119.892 -2.079 RESID 41 (Q): C 172.785 172.785 174.356 -1.571 RESID 41 (Q): H 7.490 7.490 7.390 0.100 RESID 42 (R): N 115.761 115.761 125.187 -9.426 RESID 42 (R): HA 4.427 4.427 4.699 -0.272 RESID 42 (R): C 171.412 171.412 174.025 -2.613 RESID 42 (R): CA 52.312 52.312 55.066 -2.755 RESID 42 (R): CB 28.635 28.635 33.622 -4.987 RESID 42 (R): H 8.631 8.631 8.396 0.235 RESID 43 (L): N 124.185 124.185 127.055 -2.870 RESID 43 (L): HA 5.294 5.294 4.935 0.359 RESID 43 (L): C 172.374 172.374 176.193 -3.819 RESID 43 (L): CA 50.854 50.854 54.021 -3.167 RESID 43 (L): CB 43.114 43.114 42.414 0.700 RESID 43 (L): H 8.673 8.673 8.647 0.026 RESID 44 (I): N 122.386 122.386 127.101 -4.715 RESID 44 (I): HA 4.919 4.919 4.478 0.441 RESID 44 (I): C 173.248 173.248 173.921 -0.673 RESID 44 (I): CA 56.427 56.427 60.057 -3.630 RESID 44 (I): CB 39.130 39.130 41.936 -2.806 RESID 44 (I): H 8.970 8.970 9.101 -0.131 RESID 45 (F): N 125.287 125.287 127.180 -1.893 RESID 45 (F): HA 4.955 4.955 4.810 0.145 RESID 45 (F): C 171.645 171.645 174.239 -2.594 RESID 45 (F): CA 54.395 54.395 58.363 -3.968 RESID 45 (F): CB 41.282 41.282 41.119 0.163 RESID 45 (F): H 8.658 8.658 8.530 0.128 RESID 46 (A): N 100.596 100.596 128.876 -28.280 RESID 46 (A): HA 3.626 3.626 3.541 0.085 RESID 46 (A): C 174.527 174.527 176.945 -2.418 RESID 46 (A): CA 49.877 49.877 52.426 -2.549 RESID 46 (A): CB 13.867 13.867 17.489 -3.622 RESID 46 (A): H 8.687 8.687 8.217 0.470 RESID 47 (G): N 102.825 102.825 105.576 -2.751 RESID 47 (G): C 171.138 171.138 174.833 -3.695 RESID 47 (G): CA 42.658 42.658 45.608 -2.950 RESID 47 (G): H 8.193 8.193 8.045 0.148 RESID 48 (K): N 121.451 121.451 122.664 -1.213 RESID 48 (K): HA 4.542 4.542 4.380 0.162 RESID 48 (K): C 171.954 171.954 175.910 -3.956 RESID 48 (K): CA 51.653 51.653 55.597 -3.944 RESID 48 (K): CB 31.761 31.761 31.602 0.159 RESID 48 (K): H 7.888 7.888 8.211 -0.323 RESID 49 (Q): N 121.884 121.884 121.303 0.581 RESID 49 (Q): HA 4.418 4.418 4.467 -0.049 RESID 49 (Q): C 173.073 173.073 176.173 -3.100 RESID 49 (Q): CA 52.999 52.999 54.123 -1.124 RESID 49 (Q): CB 26.041 26.041 30.040 -3.998 RESID 49 (Q): H 8.521 8.521 8.202 0.319 RESID 50 (L): N 125.208 125.208 120.228 4.980 RESID 50 (L): HA 3.946 3.946 4.055 -0.109 RESID 50 (L): C 173.823 173.823 176.255 -2.432 RESID 50 (L): CA 51.582 51.582 54.961 -3.378 RESID 50 (L): CB 38.906 38.906 40.530 -1.624 RESID 50 (L): H 8.427 8.427 8.392 0.035 RESID 51 (E): N 122.400 122.400 119.771 2.629 RESID 51 (E): HA 4.424 4.424 4.369 0.055 RESID 51 (E): C 173.730 173.730 176.933 -3.203 RESID 51 (E): CA 52.821 52.821 56.181 -3.360 RESID 51 (E): CB 27.076 27.076 30.493 -3.417 RESID 51 (E): H 8.333 8.333 7.944 0.389 RESID 52 (D): N 119.615 119.615 121.241 -1.626 RESID 52 (D): HA 4.259 4.259 4.522 -0.263 RESID 52 (D): C 173.507 173.507 176.954 -3.447 RESID 52 (D): CA 53.536 53.536 55.056 -1.520 RESID 52 (D): CB 36.441 36.441 41.490 -5.049 RESID 52 (D): H 8.490 8.490 8.611 -0.121 RESID 53 (G): N 104.158 104.158 106.015 -1.857 RESID 53 (G): C 172.296 172.296 174.014 -1.718 RESID 53 (G): CA 42.633 42.633 44.747 -2.114 RESID 53 (G): H 8.622 8.622 7.854 0.768 RESID 54 (R): N 119.010 119.010 120.535 -1.525 RESID 54 (R): HA 4.468 4.468 4.649 -0.181 RESID 54 (R): C 172.237 172.237 175.915 -3.678 RESID 54 (R): CA 51.747 51.747 55.105 -3.358 RESID 54 (R): CB 29.572 29.572 31.113 -1.541 RESID 54 (R): H 7.397 7.397 7.912 -0.515 RESID 55 (T): N 106.762 106.762 113.676 -6.914 RESID 55 (T): HA 4.545 4.545 4.523 0.022 RESID 55 (T): C 173.492 173.492 174.695 -1.203 RESID 55 (T): CA 57.122 57.122 60.642 -3.519 RESID 55 (T): CB 69.087 69.087 70.542 -1.455 RESID 55 (T): H 7.536 7.536 8.150 -0.614 RESID 56 (L): N 119.096 119.096 120.108 -1.012 RESID 56 (L): HA 3.962 3.962 4.205 -0.243 RESID 56 (L): C 178.169 178.169 179.049 -0.880 RESID 56 (L): CA 56.276 56.276 57.878 -1.602 RESID 56 (L): CB 37.245 37.245 41.779 -4.534 RESID 56 (L): H 8.258 8.258 8.406 -0.148 RESID 57 (S): N 113.389 113.389 114.699 -1.310 RESID 57 (S): HA 4.180 4.180 4.237 -0.057 RESID 57 (S): C 175.491 175.491 176.444 -0.953 RESID 57 (S): CA 57.967 57.967 61.350 -3.383 RESID 57 (S): CB 59.730 59.730 62.095 -2.365 RESID 57 (S): H 8.484 8.484 8.463 0.021 RESID 58 (D): N 122.795 122.795 121.677 1.118 RESID 58 (D): HA 4.274 4.274 4.494 -0.220 RESID 58 (D): C 173.529 173.529 177.338 -3.809 RESID 58 (D): CA 52.819 52.819 56.173 -3.354 RESID 58 (D): CB 34.660 34.660 40.891 -6.231 RESID 58 (D): H 7.893 7.893 7.818 0.075 RESID 59 (Y): N 116.135 116.135 117.818 -1.683 RESID 59 (Y): HA 4.623 4.623 4.554 0.069 RESID 59 (Y): C 171.756 171.756 174.790 -3.034 RESID 59 (Y): CA 55.546 55.546 59.008 -3.462 RESID 59 (Y): CB 37.146 37.146 38.862 -1.716 RESID 59 (Y): H 7.243 7.243 7.607 -0.364 RESID 60 (N): N 115.660 115.660 115.910 -0.250 RESID 60 (N): HA 4.281 4.281 4.364 -0.083 RESID 60 (N): C 171.419 171.419 174.548 -3.129 RESID 60 (N): CA 51.470 51.470 53.548 -2.078 RESID 60 (N): CB 34.647 34.647 36.467 -1.820 RESID 60 (N): H 8.108 8.108 8.167 -0.059 RESID 61 (I): N 118.591 118.591 119.535 -0.944 RESID 61 (I): HA 3.259 3.259 3.748 -0.489 RESID 61 (I): C 171.673 171.673 176.308 -4.635 RESID 61 (I): CA 59.737 59.737 62.218 -2.481 RESID 61 (I): CB 34.117 34.117 36.406 -2.289 RESID 61 (I): H 7.031 7.031 8.184 -1.153 RESID 62 (Q): N 125.176 125.176 126.416 -1.240 RESID 62 (Q): HA 4.468 4.468 4.541 -0.073 RESID 62 (Q): C 172.907 172.907 175.485 -2.578 RESID 62 (Q): CA 50.947 50.947 54.779 -3.832 RESID 62 (Q): CB 29.300 29.300 30.931 -1.631 RESID 62 (Q): H 7.645 7.645 8.491 -0.846 RESID 63 (K): N 120.040 120.040 117.803 2.237 RESID 63 (K): HA 3.910 3.910 4.329 -0.419 RESID 63 (K): C 173.589 173.589 177.652 -4.063 RESID 63 (K): CA 55.292 55.292 56.247 -0.955 RESID 63 (K): CB 29.920 29.920 33.146 -3.226 RESID 63 (K): H 8.416 8.416 8.173 0.243 RESID 64 (E): N 113.699 113.699 116.536 -2.837 RESID 64 (E): HA 3.516 3.516 4.145 -0.629 RESID 64 (E): C 172.267 172.267 175.635 -3.368 RESID 64 (E): CA 54.715 54.715 57.808 -3.093 RESID 64 (E): CB 22.801 22.801 28.253 -5.452 RESID 64 (E): H 9.180 9.180 8.605 0.575 RESID 65 (S): N 115.564 115.564 113.832 1.732 RESID 65 (S): HA 4.531 4.531 4.728 -0.197 RESID 65 (S): C 169.375 169.375 174.423 -5.048 RESID 65 (S): CA 58.422 58.422 58.348 0.074 RESID 65 (S): CB 62.153 62.153 64.679 -2.526 RESID 65 (S): H 7.818 7.818 7.852 -0.034 RESID 66 (T): N 117.311 117.311 122.250 -4.939 RESID 66 (T): HA 5.106 5.106 4.551 0.555 RESID 66 (T): C 171.057 171.057 173.962 -2.905 RESID 66 (T): CA 59.814 59.814 62.381 -2.567 RESID 66 (T): CB 67.491 67.491 68.707 -1.216 RESID 66 (T): H 8.704 8.704 8.700 0.004 RESID 67 (L): N 127.157 127.157 128.875 -1.718 RESID 67 (L): HA 4.951 4.951 4.638 0.313 RESID 67 (L): C 173.090 173.090 175.659 -2.569 RESID 67 (L): CA 51.708 51.708 53.995 -2.287 RESID 67 (L): CB 41.391 41.391 44.316 -2.925 RESID 67 (L): H 9.318 9.318 9.216 0.102 RESID 68 (H): N 118.227 118.227 121.399 -3.172 RESID 68 (H): HA 5.170 5.170 4.878 0.292 RESID 68 (H): C 170.031 170.031 174.175 -4.144 RESID 68 (H): CA 52.064 52.064 55.599 -3.535 RESID 68 (H): CB 27.536 27.536 30.555 -3.019 RESID 68 (H): H 9.141 9.141 9.031 0.110 RESID 69 (L): N 124.847 124.847 127.424 -2.577 RESID 69 (L): HA 5.108 5.108 5.207 -0.099 RESID 69 (L): C 172.304 172.304 174.844 -2.540 RESID 69 (L): CA 51.646 51.646 53.579 -1.933 RESID 69 (L): CB 41.603 41.603 43.591 -1.988 RESID 69 (L): H 8.332 8.332 8.599 -0.267 RESID 70 (V): N 128.173 128.173 128.195 -0.022 RESID 70 (V): HA 4.450 4.450 4.435 0.015 RESID 70 (V): C 177.746 177.746 174.592 3.154 RESID 70 (V): CA 58.395 58.395 61.180 -2.785 RESID 70 (V): CB 31.198 31.198 34.254 -3.056 RESID 70 (V): H 9.159 9.159 9.055 0.104 RESID 71 (L): N 124.557 124.557 124.985 -0.428 RESID 71 (L): HA 4.922 4.922 4.782 0.140 RESID 71 (L): C 174.917 174.917 176.446 -1.529 RESID 71 (L): CA 51.830 51.830 53.810 -1.980 RESID 71 (L): CB 39.997 39.997 43.250 -3.253 RESID 71 (L): H 8.273 8.273 8.440 -0.167 RESID 72 (R): N 123.440 123.440 122.669 0.771 RESID 72 (R): HA 4.249 4.249 4.684 -0.435 RESID 72 (R): C 172.657 172.657 175.515 -2.858 RESID 72 (R): CA 52.746 52.746 53.896 -1.150 RESID 72 (R): CB 28.058 28.058 32.871 -4.813 RESID 72 (R): H 8.532 8.532 8.053 0.479 RESID 73 (L): N 124.189 124.189 121.583 2.606 RESID 73 (L): HA 4.271 4.271 4.031 0.240 RESID 73 (L): C 174.691 174.691 174.707 -0.016 RESID 73 (L): CA 52.361 52.361 55.313 -2.952 RESID 73 (L): CB 39.708 39.708 41.758 -2.050 RESID 73 (L): H 8.289 8.289 8.694 -0.405 RESID 74 (R): N 121.162 121.162 121.933 -0.771 RESID 74 (R): HA 4.247 4.247 4.504 -0.257 RESID 74 (R): C 173.901 173.901 176.354 -2.453 RESID 74 (R): CA 53.625 53.625 55.423 -1.798 RESID 74 (R): CB 28.134 28.134 30.989 -2.855 RESID 74 (R): H 8.268 8.268 7.843 0.425 RESID 75 (G): N 110.230 110.230 111.335 -1.105 RESID 75 (G): C 171.504 171.504 174.521 -3.017 RESID 75 (G): CA 42.404 42.404 44.770 -2.366 RESID 75 (G): H 8.367 8.367 8.824 -0.457 N HA C CA CB H RESID 3 (I): 1.985 -0.206 -3.983 -3.474 -2.371 -0.223 RESID 4 (F): -0.963 -0.037 -2.692 -3.357 -3.517 -0.068 RESID 5 (V): -1.977 -0.021 -2.934 -2.974 -2.153 0.166 RESID 6 (K): -0.760 0.541 -1.531 -2.777 -1.214 -0.420 RESID 7 (T): 0.593 -0.085 -2.687 -1.365 -3.474 0.471 RESID 8 (L): 1.357 -0.034 -2.018 -1.802 -1.612 0.022 RESID 9 (T): -2.534 0.109 -3.672 -2.705 -2.982 -0.028 RESID 10 (G): -2.684 ----- -3.039 -2.979 ----- -0.563 RESID 11 (K): -2.453 0.217 -2.383 -3.296 -2.345 -0.073 RESID 12 (T): 0.602 0.081 -2.969 -2.103 -1.903 0.479 RESID 13 (I): -1.918 0.031 -3.145 -2.926 -1.012 0.511 RESID 14 (T): -2.496 0.033 -2.896 -2.491 -2.215 0.197 RESID 15 (L): -3.532 0.034 -3.049 -3.420 -1.042 0.195 RESID 16 (E): 0.247 0.418 -2.492 -4.041 -5.211 -0.328 RESID 17 (V): -4.791 0.180 -2.291 -4.023 -1.864 0.775 RESID 18 (E): -2.771 ----- ----- ----- ----- -0.791 RESID 19 (P): ----- -0.368 -4.051 -1.822 -2.661 ----- RESID 20 (S): -7.452 -0.258 -2.151 -2.612 -3.330 -0.606 RESID 21 (D): -0.562 -0.102 -3.028 -2.975 -5.959 0.082 RESID 22 (T): 0.570 0.140 -2.441 -1.891 -2.990 0.237 RESID 23 (I): 0.676 -0.146 -1.244 -3.322 -4.561 -0.391 RESID 24 (E): -0.594 -0.079 -3.713 -3.335 -3.675 0.264 RESID 25 (N): 1.274 -0.131 -1.887 -2.364 -2.146 0.062 RESID 26 (A): -0.677 -0.176 -3.067 -1.963 -5.212 0.503 RESID 27 (K): -1.858 ----- ----- ----- ----- 0.058 RESID 28 (A): ----- 0.079 -1.516 -2.844 -3.384 ----- RESID 29 (K): 0.193 0.131 -1.604 -2.662 -2.169 0.198 RESID 30 (I): 2.262 0.551 -1.981 -1.450 -3.707 0.505 RESID 31 (Q): 2.471 -0.356 -2.072 -1.923 -3.015 0.666 RESID 32 (D): 0.053 -0.160 -4.302 -2.958 -5.799 -0.164 RESID 33 (K): -3.127 -0.016 -3.030 -2.291 -1.868 -0.329 RESID 34 (E): -2.597 0.127 -2.648 -3.603 -1.365 0.374 RESID 35 (G): -1.018 ----- -3.454 ----- ----- 0.461 RESID 36 (I): -4.297 ----- ----- ----- ----- -0.691 RESID 38 (P): ----- -0.396 -2.078 -1.165 -1.764 ----- RESID 39 (D): -4.503 -0.111 -2.888 -4.306 -5.823 0.117 RESID 40 (Q): 1.496 -0.335 -2.370 -2.470 -2.348 0.484 RESID 41 (Q): -2.079 ----- -1.571 ----- ----- 0.100 RESID 42 (R): -9.426 -0.272 -2.613 -2.755 -4.987 0.235 RESID 43 (L): -2.870 0.359 -3.819 -3.167 0.700 0.026 RESID 44 (I): -4.715 0.441 -0.673 -3.630 -2.806 -0.131 RESID 45 (F): -1.893 0.145 -2.594 -3.968 0.163 0.128 RESID 46 (A): -28.280 0.085 -2.418 -2.549 -3.622 0.470 RESID 47 (G): -2.751 ----- -3.695 -2.950 ----- 0.148 RESID 48 (K): -1.213 0.162 -3.956 -3.944 0.159 -0.323 RESID 49 (Q): 0.581 -0.049 -3.100 -1.124 -3.998 0.319 RESID 50 (L): 4.980 -0.109 -2.432 -3.378 -1.624 0.035 RESID 51 (E): 2.629 0.055 -3.203 -3.360 -3.417 0.389 RESID 52 (D): -1.626 -0.263 -3.447 -1.520 -5.049 -0.121 RESID 53 (G): -1.857 ----- -1.718 -2.114 ----- 0.768 RESID 54 (R): -1.525 -0.181 -3.678 -3.358 -1.541 -0.515 RESID 55 (T): -6.914 0.022 -1.203 -3.519 -1.455 -0.614 RESID 56 (L): -1.012 -0.243 -0.880 -1.602 -4.534 -0.148 RESID 57 (S): -1.310 -0.057 -0.953 -3.383 -2.365 0.021 RESID 58 (D): 1.118 -0.220 -3.809 -3.354 -6.231 0.075 RESID 59 (Y): -1.683 0.069 -3.034 -3.462 -1.716 -0.364 RESID 60 (N): -0.250 -0.083 -3.129 -2.078 -1.820 -0.059 RESID 61 (I): -0.944 -0.489 -4.635 -2.481 -2.289 -1.153 RESID 62 (Q): -1.240 -0.073 -2.578 -3.832 -1.631 -0.846 RESID 63 (K): 2.237 -0.419 -4.063 -0.955 -3.226 0.243 RESID 64 (E): -2.837 -0.629 -3.368 -3.093 -5.452 0.575 RESID 65 (S): 1.732 -0.197 -5.048 0.074 -2.526 -0.034 RESID 66 (T): -4.939 0.555 -2.905 -2.567 -1.216 0.004 RESID 67 (L): -1.718 0.313 -2.569 -2.287 -2.925 0.102 RESID 68 (H): -3.172 0.292 -4.144 -3.535 -3.019 0.110 RESID 69 (L): -2.577 -0.099 -2.540 -1.933 -1.988 -0.267 RESID 70 (V): -0.022 0.015 3.154 -2.785 -3.056 0.104 RESID 71 (L): -0.428 0.140 -1.529 -1.980 -3.253 -0.167 RESID 72 (R): 0.771 -0.435 -2.858 -1.150 -4.813 0.479 RESID 73 (L): 2.606 0.240 -0.016 -2.952 -2.050 -0.405 RESID 74 (R): -0.771 -0.257 -2.453 -1.798 -2.855 0.425 RESID 75 (G): -1.105 ----- -3.017 -2.366 ----- -0.457 DATA CS_STAT_INFO N RMS: 4.383 ppm Count: 70 Average Difference: 1.533 +/- 4.136 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 71 Average Difference: -0.012 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 2.889 ppm Count: 70 Average Difference: 2.636 +/- 1.190 ppm DATA CS_STAT_INFO CA RMS: 2.797 ppm Count: 68 Average Difference: 2.660 +/- 0.873 ppm DATA CS_STAT_INFO CB RMS: 3.215 ppm Count: 64 Average Difference: 2.840 +/- 1.518 ppm DATA CS_STAT_INFO HN RMS: 0.411 ppm Count: 70 Average Difference: -0.031 +/- 0.413 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 124.960 124.960 118.388 6.572 RESID 2 (Q): HA 5.089 5.089 5.162 -0.073 RESID 2 (Q): C 172.479 172.479 174.840 -2.361 RESID 2 (Q): CA 52.320 52.320 54.590 -2.270 RESID 2 (Q): CB 28.181 28.181 31.938 -3.757 RESID 2 (Q): H 8.807 8.807 8.332 0.475 RESID 3 (I): N 116.556 116.556 116.131 0.425 RESID 3 (I): HA 4.178 4.178 4.357 -0.179 RESID 3 (I): C 169.813 169.813 173.072 -3.259 RESID 3 (I): CA 56.621 56.621 59.538 -2.917 RESID 3 (I): CB 39.105 39.105 41.538 -2.433 RESID 3 (I): H 8.237 8.237 8.054 0.183 RESID 4 (F): N 118.417 118.417 117.895 0.522 RESID 4 (F): HA 5.499 5.499 5.311 0.188 RESID 4 (F): C 172.505 172.505 174.692 -2.187 RESID 4 (F): CA 52.824 52.824 56.105 -3.281 RESID 4 (F): CB 38.890 38.890 42.769 -3.879 RESID 4 (F): H 8.675 8.675 8.778 -0.103 RESID 5 (V): N 120.755 120.755 122.715 -1.960 RESID 5 (V): HA 4.587 4.587 4.702 -0.115 RESID 5 (V): C 172.070 172.070 174.542 -2.472 RESID 5 (V): CA 58.120 58.120 60.964 -2.844 RESID 5 (V): CB 32.048 32.048 34.705 -2.657 RESID 5 (V): H 9.190 9.190 9.081 0.109 RESID 6 (K): N 127.964 127.964 129.242 -1.278 RESID 6 (K): HA 5.238 5.238 4.698 0.540 RESID 6 (K): C 174.119 174.119 175.920 -1.801 RESID 6 (K): CA 51.871 51.871 54.818 -2.947 RESID 6 (K): CB 32.668 32.668 34.839 -2.171 RESID 6 (K): H 8.758 8.758 9.184 -0.426 RESID 7 (T): N 115.618 115.618 118.576 -2.958 RESID 7 (T): HA 4.912 4.912 4.767 0.145 RESID 7 (T): C 173.994 173.994 176.592 -2.598 RESID 7 (T): CA 57.844 57.844 60.069 -2.225 RESID 7 (T): CB 68.137 68.137 70.595 -2.458 RESID 7 (T): H 8.573 8.573 8.099 0.474 RESID 8 (L): N 122.083 122.083 119.711 2.372 RESID 8 (L): HA 4.209 4.209 4.355 -0.146 RESID 8 (L): C 176.005 176.005 177.764 -1.759 RESID 8 (L): CA 55.656 55.656 56.576 -0.920 RESID 8 (L): CB 39.247 39.247 41.826 -2.579 RESID 8 (L): H 9.034 9.034 8.609 0.425 RESID 9 (T): N 105.803 105.803 108.337 -2.534 RESID 9 (T): HA 4.503 4.503 4.401 0.102 RESID 9 (T): C 172.624 172.624 175.786 -3.162 RESID 9 (T): CA 58.961 58.961 61.648 -2.687 RESID 9 (T): CB 66.541 66.541 69.653 -3.112 RESID 9 (T): H 7.582 7.582 7.773 -0.191 RESID 10 (G): N 109.254 109.254 110.521 -1.267 RESID 10 (G): C 171.405 171.405 174.171 -2.766 RESID 10 (G): CA 42.653 42.653 45.095 -2.442 RESID 10 (G): H 7.770 7.770 7.544 0.226 RESID 11 (K): N 121.278 121.278 123.532 -2.254 RESID 11 (K): HA 4.308 4.308 4.184 0.124 RESID 11 (K): C 173.489 173.489 175.966 -2.477 RESID 11 (K): CA 53.385 53.385 57.087 -3.701 RESID 11 (K): CB 30.172 30.172 32.946 -2.774 RESID 11 (K): H 7.313 7.313 7.538 -0.225 RESID 12 (T): N 120.644 120.644 121.693 -1.049 RESID 12 (T): HA 4.972 4.972 5.112 -0.140 RESID 12 (T): C 171.547 171.547 174.573 -3.026 RESID 12 (T): CA 59.880 59.880 62.297 -2.417 RESID 12 (T): CB 67.386 67.386 69.450 -2.064 RESID 12 (T): H 8.659 8.659 8.213 0.446 RESID 13 (I): N 125.497 125.497 128.189 -2.692 RESID 13 (I): HA 4.538 4.538 4.457 0.081 RESID 13 (I): C 172.300 172.300 175.502 -3.202 RESID 13 (I): CA 57.114 57.114 60.071 -2.957 RESID 13 (I): CB 38.695 38.695 39.406 -0.710 RESID 13 (I): H 9.169 9.169 8.930 0.239 RESID 14 (T): N 120.078 120.078 123.212 -3.134 RESID 14 (T): HA 4.883 4.883 4.994 -0.111 RESID 14 (T): C 170.915 170.915 173.841 -2.926 RESID 14 (T): CA 58.998 58.998 61.294 -2.296 RESID 14 (T): CB 67.221 67.221 69.398 -2.177 RESID 14 (T): H 8.596 8.596 8.510 0.086 RESID 15 (L): N 124.381 124.381 127.338 -2.957 RESID 15 (L): HA 4.756 4.756 4.667 0.089 RESID 15 (L): C 172.377 172.377 175.566 -3.189 RESID 15 (L): CA 50.001 50.001 52.662 -2.661 RESID 15 (L): CB 44.121 44.121 43.932 0.189 RESID 15 (L): H 8.706 8.706 8.009 0.697 RESID 16 (E): N 122.156 122.156 122.858 -0.702 RESID 16 (E): HA 4.852 4.852 5.046 -0.194 RESID 16 (E): C 172.785 172.785 175.584 -2.799 RESID 16 (E): CA 51.717 51.717 54.825 -3.108 RESID 16 (E): CB 25.232 25.232 31.031 -5.799 RESID 16 (E): H 8.259 8.259 8.610 -0.351 RESID 17 (V): N 115.706 115.706 119.012 -3.306 RESID 17 (V): HA 4.633 4.633 5.080 -0.447 RESID 17 (V): C 171.495 171.495 174.547 -3.052 RESID 17 (V): CA 55.667 55.667 59.259 -3.592 RESID 17 (V): CB 33.215 33.215 35.934 -2.719 RESID 17 (V): H 8.631 8.631 8.205 0.426 RESID 18 (E): N 117.702 117.702 119.784 -2.082 RESID 18 (E): H 7.705 7.705 8.583 -0.878 RESID 19 (P): HA 4.037 4.037 4.136 -0.099 RESID 19 (P): C 172.411 172.411 177.418 -5.007 RESID 19 (P): CA 62.565 62.565 65.282 -2.717 RESID 19 (P): CB 29.354 29.354 31.835 -2.481 RESID 20 (S): N 104.376 104.376 112.051 -7.675 RESID 20 (S): HA 4.270 4.270 4.257 0.013 RESID 20 (S): C 172.006 172.006 174.562 -2.556 RESID 20 (S): CA 54.697 54.697 59.272 -4.575 RESID 20 (S): CB 60.491 60.491 63.080 -2.589 RESID 20 (S): H 7.127 7.127 8.542 -1.415 RESID 21 (D): N 121.646 121.646 123.433 -1.787 RESID 21 (D): HA 4.714 4.714 4.711 0.003 RESID 21 (D): C 172.786 172.786 175.486 -2.700 RESID 21 (D): CA 51.436 51.436 54.391 -2.955 RESID 21 (D): CB 36.288 36.288 41.208 -4.920 RESID 21 (D): H 7.890 7.890 8.057 -0.167 RESID 22 (T): N 109.295 109.295 110.056 -0.761 RESID 22 (T): HA 4.833 4.833 4.484 0.349 RESID 22 (T): C 173.653 173.653 176.486 -2.833 RESID 22 (T): CA 57.439 57.439 59.581 -2.142 RESID 22 (T): CB 68.925 68.925 72.204 -3.280 RESID 22 (T): H 8.202 8.202 7.953 0.249 RESID 23 (I): N 121.424 121.424 120.321 1.103 RESID 23 (I): HA 3.596 3.596 3.764 -0.168 RESID 23 (I): C 176.250 176.250 177.838 -1.588 RESID 23 (I): CA 59.208 59.208 62.550 -3.342 RESID 23 (I): CB 31.692 31.692 36.518 -4.826 RESID 23 (I): H 8.450 8.450 8.817 -0.367 RESID 24 (E): N 120.359 120.359 120.077 0.282 RESID 24 (E): HA 3.814 3.814 3.917 -0.103 RESID 24 (E): C 175.008 175.008 179.331 -4.323 RESID 24 (E): CA 56.671 56.671 59.688 -3.018 RESID 24 (E): CB 25.586 25.586 29.075 -3.489 RESID 24 (E): H 8.802 8.802 8.011 0.791 RESID 25 (N): N 119.035 119.035 118.015 1.020 RESID 25 (N): HA 4.393 4.393 4.500 -0.107 RESID 25 (N): C 175.438 175.438 177.399 -1.961 RESID 25 (N): CA 53.655 53.655 56.105 -2.450 RESID 25 (N): CB 36.269 36.269 38.642 -2.373 RESID 25 (N): H 7.928 7.928 8.509 -0.581 RESID 26 (A): N 122.272 122.272 123.717 -1.445 RESID 26 (A): HA 3.811 3.811 3.982 -0.171 RESID 26 (A): C 176.256 176.256 179.298 -3.042 RESID 26 (A): CA 53.046 53.046 55.144 -2.098 RESID 26 (A): CB 13.254 13.254 18.380 -5.126 RESID 26 (A): H 7.949 7.949 7.505 0.444 RESID 27 (K): N 117.069 117.069 118.879 -1.810 RESID 27 (K): H 8.469 8.469 8.404 0.065 RESID 28 (A): HA 4.069 4.069 4.075 -0.006 RESID 28 (A): C 177.699 177.699 179.427 -1.728 RESID 28 (A): CA 52.567 52.567 55.141 -2.574 RESID 28 (A): CB 14.953 14.953 18.329 -3.376 RESID 29 (K): N 119.644 119.644 119.591 0.053 RESID 29 (K): HA 4.101 4.101 3.990 0.111 RESID 29 (K): C 177.487 177.487 179.095 -1.608 RESID 29 (K): CA 56.825 56.825 59.451 -2.626 RESID 29 (K): CB 30.222 30.222 32.438 -2.216 RESID 29 (K): H 7.726 7.726 7.650 0.076 RESID 30 (I): N 121.905 121.905 120.148 1.757 RESID 30 (I): HA 4.182 4.182 3.679 0.503 RESID 30 (I): C 175.724 175.724 177.504 -1.780 RESID 30 (I): CA 63.545 63.545 65.656 -2.111 RESID 30 (I): CB 34.205 34.205 37.942 -3.737 RESID 30 (I): H 8.206 8.206 8.013 0.193 RESID 31 (Q): N 123.624 123.624 121.215 2.409 RESID 31 (Q): HA 3.736 3.736 4.158 -0.422 RESID 31 (Q): C 176.118 176.118 178.432 -2.314 RESID 31 (Q): CA 57.098 57.098 58.993 -1.895 RESID 31 (Q): CB 25.550 25.550 28.134 -2.584 RESID 31 (Q): H 8.597 8.597 7.931 0.666 RESID 32 (D): N 118.441 118.441 118.640 -0.199 RESID 32 (D): HA 4.314 4.314 4.507 -0.193 RESID 32 (D): C 173.568 173.568 177.944 -4.376 RESID 32 (D): CA 53.364 53.364 56.255 -2.890 RESID 32 (D): CB 35.153 35.153 40.943 -5.790 RESID 32 (D): H 7.994 7.994 7.952 0.042 RESID 33 (K): N 115.568 115.568 118.534 -2.966 RESID 33 (K): HA 4.295 4.295 4.395 -0.100 RESID 33 (K): C 174.935 174.935 177.921 -2.986 RESID 33 (K): CA 55.431 55.431 57.733 -2.303 RESID 33 (K): CB 31.813 31.813 33.750 -1.937 RESID 33 (K): H 7.383 7.383 7.615 -0.232 RESID 34 (E): N 113.069 113.069 115.453 -2.384 RESID 34 (E): HA 4.619 4.619 4.461 0.158 RESID 34 (E): C 174.551 174.551 177.224 -2.673 RESID 34 (E): CA 52.222 52.222 55.733 -3.511 RESID 34 (E): CB 28.913 28.913 31.149 -2.236 RESID 34 (E): H 8.697 8.697 8.469 0.228 RESID 35 (G): N 108.734 108.734 108.978 -0.244 RESID 35 (G): C 170.888 170.888 174.295 -3.407 RESID 35 (G): H 8.564 8.564 8.170 0.394 RESID 36 (I): N 116.747 116.747 121.588 -4.841 RESID 36 (I): H 6.763 6.763 7.424 -0.661 RESID 38 (P): HA 3.992 3.992 4.196 -0.204 RESID 38 (P): C 175.657 175.657 178.717 -3.060 RESID 38 (P): CA 63.734 63.734 66.041 -2.307 RESID 38 (P): CB 30.159 30.159 31.645 -1.486 RESID 39 (D): N 113.150 113.150 117.193 -4.043 RESID 39 (D): HA 4.405 4.405 4.385 0.020 RESID 39 (D): C 173.637 173.637 176.807 -3.170 RESID 39 (D): CA 51.963 51.963 56.516 -4.553 RESID 39 (D): CB 34.299 34.299 40.398 -6.099 RESID 39 (D): H 8.758 8.758 8.760 -0.002 RESID 40 (Q): N 118.365 118.365 116.468 1.897 RESID 40 (Q): HA 4.401 4.401 4.509 -0.108 RESID 40 (Q): C 172.173 172.173 174.779 -2.606 RESID 40 (Q): CA 52.926 52.926 54.877 -1.951 RESID 40 (Q): CB 27.423 27.423 29.364 -1.941 RESID 40 (Q): H 7.949 7.949 8.170 -0.221 RESID 41 (Q): N 117.813 117.813 119.241 -1.428 RESID 41 (Q): C 172.785 172.785 175.041 -2.256 RESID 41 (Q): H 7.490 7.490 7.489 0.001 RESID 42 (R): N 115.761 115.761 125.844 -10.083 RESID 42 (R): HA 4.427 4.427 4.663 -0.236 RESID 42 (R): C 171.412 171.412 174.281 -2.869 RESID 42 (R): CA 52.312 52.312 54.885 -2.573 RESID 42 (R): CB 28.635 28.635 32.477 -3.842 RESID 42 (R): H 8.631 8.631 8.803 -0.172 RESID 43 (L): N 124.185 124.185 126.944 -2.759 RESID 43 (L): HA 5.294 5.294 5.242 0.052 RESID 43 (L): C 172.374 172.374 176.428 -4.054 RESID 43 (L): CA 50.854 50.854 54.341 -3.487 RESID 43 (L): CB 43.114 43.114 43.801 -0.687 RESID 43 (L): H 8.673 8.673 8.700 -0.027 RESID 44 (I): N 122.386 122.386 124.697 -2.311 RESID 44 (I): HA 4.919 4.919 4.531 0.388 RESID 44 (I): C 173.248 173.248 174.115 -0.867 RESID 44 (I): CA 56.427 56.427 60.365 -3.938 RESID 44 (I): CB 39.130 39.130 42.832 -3.702 RESID 44 (I): H 8.970 8.970 8.923 0.047 RESID 45 (F): N 125.287 125.287 123.252 2.035 RESID 45 (F): HA 4.955 4.955 5.007 -0.052 RESID 45 (F): C 171.645 171.645 174.625 -2.980 RESID 45 (F): CA 54.395 54.395 56.633 -2.238 RESID 45 (F): CB 41.282 41.282 41.169 0.113 RESID 45 (F): H 8.658 8.658 8.481 0.177 RESID 46 (A): N 100.596 100.596 128.634 -28.038 RESID 46 (A): HA 3.626 3.626 3.643 -0.017 RESID 46 (A): C 174.527 174.527 177.758 -3.231 RESID 46 (A): CA 49.877 49.877 52.637 -2.760 RESID 46 (A): CB 13.867 13.867 17.623 -3.756 RESID 46 (A): H 8.687 8.687 8.358 0.329 RESID 47 (G): N 102.825 102.825 104.743 -1.918 RESID 47 (G): C 171.138 171.138 174.966 -3.828 RESID 47 (G): CA 42.658 42.658 45.738 -3.080 RESID 47 (G): H 8.193 8.193 8.141 0.052 RESID 48 (K): N 121.451 121.451 120.481 0.970 RESID 48 (K): HA 4.542 4.542 4.222 0.320 RESID 48 (K): C 171.954 171.954 177.517 -5.563 RESID 48 (K): CA 51.653 51.653 56.106 -4.454 RESID 48 (K): CB 31.761 31.761 33.461 -1.700 RESID 48 (K): H 7.888 7.888 7.800 0.088 RESID 49 (Q): N 121.884 121.884 119.157 2.727 RESID 49 (Q): HA 4.418 4.418 4.368 0.050 RESID 49 (Q): C 173.073 173.073 175.082 -2.009 RESID 49 (Q): CA 52.999 52.999 56.361 -3.362 RESID 49 (Q): CB 26.041 26.041 29.419 -3.377 RESID 49 (Q): H 8.521 8.521 8.416 0.105 RESID 50 (L): N 125.208 125.208 120.181 5.027 RESID 50 (L): HA 3.946 3.946 4.140 -0.194 RESID 50 (L): C 173.823 173.823 175.515 -1.692 RESID 50 (L): CA 51.582 51.582 54.640 -3.058 RESID 50 (L): CB 38.906 38.906 42.082 -3.176 RESID 50 (L): H 8.427 8.427 7.936 0.491 RESID 51 (E): N 122.400 122.400 120.297 2.103 RESID 51 (E): HA 4.424 4.424 4.503 -0.079 RESID 51 (E): C 173.730 173.730 177.554 -3.824 RESID 51 (E): CA 52.821 52.821 55.914 -3.093 RESID 51 (E): CB 27.076 27.076 30.605 -3.529 RESID 51 (E): H 8.333 8.333 8.427 -0.094 RESID 52 (D): N 119.615 119.615 123.151 -3.536 RESID 52 (D): HA 4.259 4.259 4.402 -0.143 RESID 52 (D): C 173.507 173.507 177.402 -3.895 RESID 52 (D): CA 53.536 53.536 56.395 -2.859 RESID 52 (D): CB 36.441 36.441 40.391 -3.950 RESID 52 (D): H 8.490 8.490 8.787 -0.297 RESID 53 (G): N 104.158 104.158 107.516 -3.358 RESID 53 (G): C 172.296 172.296 174.756 -2.460 RESID 53 (G): CA 42.633 42.633 45.495 -2.861 RESID 53 (G): H 8.622 8.622 8.131 0.491 RESID 54 (R): N 119.010 119.010 119.733 -0.723 RESID 54 (R): HA 4.468 4.468 4.620 -0.152 RESID 54 (R): C 172.237 172.237 175.311 -3.074 RESID 54 (R): CA 51.747 51.747 55.052 -3.305 RESID 54 (R): CB 29.572 29.572 32.073 -2.501 RESID 54 (R): H 7.397 7.397 7.863 -0.466 RESID 55 (T): N 106.762 106.762 112.855 -6.093 RESID 55 (T): HA 4.545 4.545 4.593 -0.048 RESID 55 (T): C 173.492 173.492 175.014 -1.522 RESID 55 (T): CA 57.122 57.122 60.195 -3.073 RESID 55 (T): CB 69.087 69.087 70.980 -1.893 RESID 55 (T): H 7.536 7.536 8.294 -0.758 RESID 56 (L): N 119.096 119.096 119.868 -0.772 RESID 56 (L): HA 3.962 3.962 4.148 -0.186 RESID 56 (L): C 178.169 178.169 179.014 -0.845 RESID 56 (L): CA 56.276 56.276 57.401 -1.125 RESID 56 (L): CB 37.245 37.245 41.659 -4.414 RESID 56 (L): H 8.258 8.258 8.288 -0.030 RESID 57 (S): N 113.389 113.389 115.356 -1.967 RESID 57 (S): HA 4.180 4.180 4.191 -0.011 RESID 57 (S): C 175.491 175.491 176.454 -0.963 RESID 57 (S): CA 57.967 57.967 61.565 -3.598 RESID 57 (S): CB 59.730 59.730 62.368 -2.638 RESID 57 (S): H 8.484 8.484 8.325 0.159 RESID 58 (D): N 122.795 122.795 121.420 1.375 RESID 58 (D): HA 4.274 4.274 4.446 -0.172 RESID 58 (D): C 173.529 173.529 177.159 -3.630 RESID 58 (D): CA 52.819 52.819 56.314 -3.495 RESID 58 (D): CB 34.660 34.660 40.784 -6.124 RESID 58 (D): H 7.893 7.893 7.690 0.203 RESID 59 (Y): N 116.135 116.135 118.215 -2.080 RESID 59 (Y): HA 4.623 4.623 4.407 0.216 RESID 59 (Y): C 171.756 171.756 174.474 -2.718 RESID 59 (Y): CA 55.546 55.546 58.841 -3.295 RESID 59 (Y): CB 37.146 37.146 38.947 -1.801 RESID 59 (Y): H 7.243 7.243 7.543 -0.300 RESID 60 (N): N 115.660 115.660 115.539 0.121 RESID 60 (N): HA 4.281 4.281 4.303 -0.022 RESID 60 (N): C 171.419 171.419 174.537 -3.118 RESID 60 (N): CA 51.470 51.470 53.622 -2.152 RESID 60 (N): CB 34.647 34.647 35.831 -1.184 RESID 60 (N): H 8.108 8.108 8.141 -0.033 RESID 61 (I): N 118.591 118.591 119.957 -1.366 RESID 61 (I): HA 3.259 3.259 3.616 -0.357 RESID 61 (I): C 171.673 171.673 176.123 -4.450 RESID 61 (I): CA 59.737 59.737 62.981 -3.244 RESID 61 (I): CB 34.117 34.117 37.665 -3.548 RESID 61 (I): H 7.031 7.031 8.045 -1.014 RESID 62 (Q): N 125.176 125.176 126.232 -1.056 RESID 62 (Q): HA 4.468 4.468 4.552 -0.084 RESID 62 (Q): C 172.907 172.907 175.673 -2.766 RESID 62 (Q): CA 50.947 50.947 54.640 -3.693 RESID 62 (Q): CB 29.300 29.300 30.519 -1.219 RESID 62 (Q): H 7.645 7.645 8.416 -0.771 RESID 63 (K): N 120.040 120.040 118.284 1.756 RESID 63 (K): HA 3.910 3.910 4.306 -0.396 RESID 63 (K): C 173.589 173.589 176.881 -3.292 RESID 63 (K): CA 55.292 55.292 56.148 -0.856 RESID 63 (K): CB 29.920 29.920 33.202 -3.282 RESID 63 (K): H 8.416 8.416 8.370 0.046 RESID 64 (E): N 113.699 113.699 114.766 -1.067 RESID 64 (E): HA 3.516 3.516 4.050 -0.534 RESID 64 (E): C 172.267 172.267 175.991 -3.724 RESID 64 (E): CA 54.715 54.715 57.801 -3.086 RESID 64 (E): CB 22.801 22.801 27.892 -5.091 RESID 64 (E): H 9.180 9.180 8.480 0.700 RESID 65 (S): N 115.564 115.564 114.917 0.647 RESID 65 (S): HA 4.531 4.531 4.712 -0.181 RESID 65 (S): C 169.375 169.375 174.341 -4.966 RESID 65 (S): CA 58.422 58.422 58.681 -0.259 RESID 65 (S): CB 62.153 62.153 64.662 -2.509 RESID 65 (S): H 7.818 7.818 7.623 0.195 RESID 66 (T): N 117.311 117.311 122.162 -4.851 RESID 66 (T): HA 5.106 5.106 4.719 0.387 RESID 66 (T): C 171.057 171.057 174.181 -3.124 RESID 66 (T): CA 59.814 59.814 63.110 -3.296 RESID 66 (T): CB 67.491 67.491 69.045 -1.554 RESID 66 (T): H 8.704 8.704 8.771 -0.067 RESID 67 (L): N 127.157 127.157 129.241 -2.084 RESID 67 (L): HA 4.951 4.951 4.754 0.197 RESID 67 (L): C 173.090 173.090 175.555 -2.465 RESID 67 (L): CA 51.708 51.708 53.948 -2.240 RESID 67 (L): CB 41.391 41.391 45.382 -3.991 RESID 67 (L): H 9.318 9.318 9.206 0.112 RESID 68 (H): N 118.227 118.227 120.377 -2.150 RESID 68 (H): HA 5.170 5.170 5.067 0.103 RESID 68 (H): C 170.031 170.031 174.238 -4.207 RESID 68 (H): CA 52.064 52.064 55.756 -3.692 RESID 68 (H): CB 27.536 27.536 30.641 -3.105 RESID 68 (H): H 9.141 9.141 9.370 -0.229 RESID 69 (L): N 124.847 124.847 126.576 -1.729 RESID 69 (L): HA 5.108 5.108 5.343 -0.235 RESID 69 (L): C 172.304 172.304 175.111 -2.807 RESID 69 (L): CA 51.646 51.646 53.824 -2.178 RESID 69 (L): CB 41.603 41.603 44.798 -3.195 RESID 69 (L): H 8.332 8.332 8.505 -0.173 RESID 70 (V): N 128.173 128.173 126.562 1.611 RESID 70 (V): HA 4.450 4.450 4.476 -0.026 RESID 70 (V): C 177.746 177.746 174.394 3.352 RESID 70 (V): CA 58.395 58.395 61.048 -2.653 RESID 70 (V): CB 31.198 31.198 35.316 -4.118 RESID 70 (V): H 9.159 9.159 8.970 0.189 RESID 71 (L): N 124.557 124.557 125.333 -0.776 RESID 71 (L): HA 4.922 4.922 5.017 -0.095 RESID 71 (L): C 174.917 174.917 176.526 -1.609 RESID 71 (L): CA 51.830 51.830 53.407 -1.577 RESID 71 (L): CB 39.997 39.997 42.521 -2.524 RESID 71 (L): H 8.273 8.273 8.474 -0.201 RESID 72 (R): N 123.440 123.440 126.389 -2.949 RESID 72 (R): HA 4.249 4.249 4.352 -0.103 RESID 72 (R): C 172.657 172.657 175.834 -3.177 RESID 72 (R): CA 52.746 52.746 55.927 -3.181 RESID 72 (R): CB 28.058 28.058 30.105 -2.047 RESID 72 (R): H 8.532 8.532 8.670 -0.138 RESID 73 (L): N 124.189 124.189 123.613 0.576 RESID 73 (L): HA 4.271 4.271 4.019 0.252 RESID 73 (L): C 174.691 174.691 175.515 -0.824 RESID 73 (L): CA 52.361 52.361 55.765 -3.404 RESID 73 (L): CB 39.708 39.708 41.939 -2.231 RESID 73 (L): H 8.289 8.289 8.397 -0.108 RESID 74 (R): N 121.162 121.162 124.076 -2.914 RESID 74 (R): HA 4.247 4.247 4.228 0.019 RESID 74 (R): C 173.901 173.901 176.385 -2.484 RESID 74 (R): CA 53.625 53.625 55.847 -2.222 RESID 74 (R): CB 28.134 28.134 30.146 -2.012 RESID 74 (R): H 8.268 8.268 8.341 -0.073 RESID 75 (G): N 110.230 110.230 111.330 -1.100 RESID 75 (G): C 171.504 171.504 173.443 -1.939 RESID 75 (G): CA 42.404 42.404 44.432 -2.028 RESID 75 (G): H 8.367 8.367 8.779 -0.412 N HA C CA CB H RESID 3 (I): 0.425 -0.179 -3.259 -2.917 -2.433 0.183 RESID 4 (F): 0.522 0.188 -2.187 -3.281 -3.879 -0.103 RESID 5 (V): -1.960 -0.115 -2.472 -2.844 -2.657 0.109 RESID 6 (K): -1.278 0.540 -1.801 -2.947 -2.171 -0.426 RESID 7 (T): -2.958 0.145 -2.598 -2.225 -2.458 0.474 RESID 8 (L): 2.372 -0.146 -1.759 -0.920 -2.579 0.425 RESID 9 (T): -2.534 0.102 -3.162 -2.687 -3.112 -0.191 RESID 10 (G): -1.267 ----- -2.766 -2.442 ----- 0.226 RESID 11 (K): -2.254 0.124 -2.477 -3.701 -2.774 -0.225 RESID 12 (T): -1.049 -0.140 -3.026 -2.417 -2.064 0.446 RESID 13 (I): -2.692 0.081 -3.202 -2.957 -0.710 0.239 RESID 14 (T): -3.134 -0.111 -2.926 -2.296 -2.177 0.086 RESID 15 (L): -2.957 0.089 -3.189 -2.661 0.189 0.697 RESID 16 (E): -0.702 -0.194 -2.799 -3.108 -5.799 -0.351 RESID 17 (V): -3.306 -0.447 -3.052 -3.592 -2.719 0.426 RESID 18 (E): -2.082 ----- ----- ----- ----- -0.878 RESID 19 (P): ----- -0.099 -5.007 -2.717 -2.481 ----- RESID 20 (S): -7.675 0.013 -2.556 -4.575 -2.589 -1.415 RESID 21 (D): -1.787 0.003 -2.700 -2.955 -4.920 -0.167 RESID 22 (T): -0.761 0.349 -2.833 -2.142 -3.280 0.249 RESID 23 (I): 1.103 -0.168 -1.588 -3.342 -4.826 -0.367 RESID 24 (E): 0.282 -0.103 -4.323 -3.018 -3.489 0.791 RESID 25 (N): 1.020 -0.107 -1.961 -2.450 -2.373 -0.581 RESID 26 (A): -1.445 -0.171 -3.042 -2.098 -5.126 0.444 RESID 27 (K): -1.810 ----- ----- ----- ----- 0.065 RESID 28 (A): ----- -0.006 -1.728 -2.574 -3.376 ----- RESID 29 (K): 0.053 0.111 -1.608 -2.626 -2.216 0.076 RESID 30 (I): 1.757 0.503 -1.780 -2.111 -3.737 0.193 RESID 31 (Q): 2.409 -0.422 -2.314 -1.895 -2.584 0.666 RESID 32 (D): -0.199 -0.193 -4.376 -2.890 -5.790 0.042 RESID 33 (K): -2.966 -0.100 -2.986 -2.303 -1.937 -0.232 RESID 34 (E): -2.384 0.158 -2.673 -3.511 -2.236 0.228 RESID 35 (G): -0.244 ----- -3.407 ----- ----- 0.394 RESID 36 (I): -4.841 ----- ----- ----- ----- -0.661 RESID 38 (P): ----- -0.204 -3.060 -2.307 -1.486 ----- RESID 39 (D): -4.043 0.020 -3.170 -4.553 -6.099 -0.002 RESID 40 (Q): 1.897 -0.108 -2.606 -1.951 -1.941 -0.221 RESID 41 (Q): -1.428 ----- -2.256 ----- ----- 0.001 RESID 42 (R): -10.083 -0.236 -2.869 -2.573 -3.842 -0.172 RESID 43 (L): -2.759 0.052 -4.054 -3.487 -0.687 -0.027 RESID 44 (I): -2.311 0.388 -0.867 -3.938 -3.702 0.047 RESID 45 (F): 2.035 -0.052 -2.980 -2.238 0.113 0.177 RESID 46 (A): -28.038 -0.017 -3.231 -2.760 -3.756 0.329 RESID 47 (G): -1.918 ----- -3.828 -3.080 ----- 0.052 RESID 48 (K): 0.970 0.320 -5.563 -4.454 -1.700 0.088 RESID 49 (Q): 2.727 0.050 -2.009 -3.362 -3.377 0.105 RESID 50 (L): 5.027 -0.194 -1.692 -3.058 -3.176 0.491 RESID 51 (E): 2.103 -0.079 -3.824 -3.093 -3.529 -0.094 RESID 52 (D): -3.536 -0.143 -3.895 -2.859 -3.950 -0.297 RESID 53 (G): -3.358 ----- -2.460 -2.861 ----- 0.491 RESID 54 (R): -0.723 -0.152 -3.074 -3.305 -2.501 -0.466 RESID 55 (T): -6.093 -0.048 -1.522 -3.073 -1.893 -0.758 RESID 56 (L): -0.772 -0.186 -0.845 -1.125 -4.414 -0.030 RESID 57 (S): -1.967 -0.011 -0.963 -3.598 -2.638 0.159 RESID 58 (D): 1.375 -0.172 -3.630 -3.495 -6.124 0.203 RESID 59 (Y): -2.080 0.216 -2.718 -3.295 -1.801 -0.300 RESID 60 (N): 0.121 -0.022 -3.118 -2.152 -1.184 -0.033 RESID 61 (I): -1.366 -0.357 -4.450 -3.244 -3.548 -1.014 RESID 62 (Q): -1.056 -0.084 -2.766 -3.693 -1.219 -0.771 RESID 63 (K): 1.756 -0.396 -3.292 -0.856 -3.282 0.046 RESID 64 (E): -1.067 -0.534 -3.724 -3.086 -5.091 0.700 RESID 65 (S): 0.647 -0.181 -4.966 -0.259 -2.509 0.195 RESID 66 (T): -4.851 0.387 -3.124 -3.296 -1.554 -0.067 RESID 67 (L): -2.084 0.197 -2.465 -2.240 -3.991 0.112 RESID 68 (H): -2.150 0.103 -4.207 -3.692 -3.105 -0.229 RESID 69 (L): -1.729 -0.235 -2.807 -2.178 -3.195 -0.173 RESID 70 (V): 1.611 -0.026 3.352 -2.653 -4.118 0.189 RESID 71 (L): -0.776 -0.095 -1.609 -1.577 -2.524 -0.201 RESID 72 (R): -2.949 -0.103 -3.177 -3.181 -2.047 -0.138 RESID 73 (L): 0.576 0.252 -0.824 -3.404 -2.231 -0.108 RESID 74 (R): -2.914 0.019 -2.484 -2.222 -2.012 -0.073 RESID 75 (G): -1.100 ----- -1.939 -2.028 ----- -0.412 DATA CS_STAT_INFO N RMS: 4.379 ppm Count: 70 Average Difference: 1.515 +/- 4.138 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 71 Average Difference: -0.006 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 2.981 ppm Count: 70 Average Difference: 2.723 +/- 1.222 ppm DATA CS_STAT_INFO CA RMS: 2.888 ppm Count: 68 Average Difference: 2.775 +/- 0.807 ppm DATA CS_STAT_INFO CB RMS: 3.237 ppm Count: 64 Average Difference: 2.940 +/- 1.366 ppm DATA CS_STAT_INFO HN RMS: 0.409 ppm Count: 70 Average Difference: 0.012 +/- 0.412 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 124.960 124.960 118.937 6.023 RESID 2 (Q): HA 5.089 5.089 4.014 1.075 RESID 2 (Q): C 172.479 172.479 173.632 -1.153 RESID 2 (Q): CA 52.320 52.320 56.801 -4.481 RESID 2 (Q): CB 28.181 28.181 27.690 0.491 RESID 2 (Q): H 8.807 8.807 8.326 0.481 RESID 3 (I): N 116.556 116.556 116.590 -0.034 RESID 3 (I): HA 4.178 4.178 4.512 -0.334 RESID 3 (I): C 169.813 169.813 173.479 -3.666 RESID 3 (I): CA 56.621 56.621 59.167 -2.546 RESID 3 (I): CB 39.105 39.105 41.539 -2.434 RESID 3 (I): H 8.237 8.237 8.569 -0.332 RESID 4 (F): N 118.417 118.417 120.906 -2.489 RESID 4 (F): HA 5.499 5.499 5.391 0.108 RESID 4 (F): C 172.505 172.505 175.444 -2.939 RESID 4 (F): CA 52.824 52.824 56.281 -3.457 RESID 4 (F): CB 38.890 38.890 41.388 -2.498 RESID 4 (F): H 8.675 8.675 8.646 0.029 RESID 5 (V): N 120.755 120.755 122.045 -1.290 RESID 5 (V): HA 4.587 4.587 4.489 0.098 RESID 5 (V): C 172.070 172.070 174.499 -2.429 RESID 5 (V): CA 58.120 58.120 61.063 -2.943 RESID 5 (V): CB 32.048 32.048 35.036 -2.988 RESID 5 (V): H 9.190 9.190 8.961 0.229 RESID 6 (K): N 127.964 127.964 128.135 -0.171 RESID 6 (K): HA 5.238 5.238 4.635 0.603 RESID 6 (K): C 174.119 174.119 175.758 -1.639 RESID 6 (K): CA 51.871 51.871 54.547 -2.676 RESID 6 (K): CB 32.668 32.668 34.486 -1.818 RESID 6 (K): H 8.758 8.758 9.144 -0.386 RESID 7 (T): N 115.618 115.618 119.752 -4.134 RESID 7 (T): HA 4.912 4.912 4.596 0.316 RESID 7 (T): C 173.994 173.994 176.397 -2.403 RESID 7 (T): CA 57.844 57.844 60.244 -2.400 RESID 7 (T): CB 68.137 68.137 70.268 -2.131 RESID 7 (T): H 8.573 8.573 8.193 0.380 RESID 8 (L): N 122.083 122.083 120.568 1.515 RESID 8 (L): HA 4.209 4.209 4.324 -0.115 RESID 8 (L): C 176.005 176.005 177.709 -1.704 RESID 8 (L): CA 55.656 55.656 56.723 -1.067 RESID 8 (L): CB 39.247 39.247 41.153 -1.906 RESID 8 (L): H 9.034 9.034 8.700 0.334 RESID 9 (T): N 105.803 105.803 106.189 -0.386 RESID 9 (T): HA 4.503 4.503 4.348 0.155 RESID 9 (T): C 172.624 172.624 175.684 -3.060 RESID 9 (T): CA 58.961 58.961 61.731 -2.770 RESID 9 (T): CB 66.541 66.541 70.079 -3.538 RESID 9 (T): H 7.582 7.582 7.482 0.100 RESID 10 (G): N 109.254 109.254 111.562 -2.308 RESID 10 (G): C 171.405 171.405 174.322 -2.917 RESID 10 (G): CA 42.653 42.653 44.953 -2.300 RESID 10 (G): H 7.770 7.770 7.701 0.069 RESID 11 (K): N 121.278 121.278 123.848 -2.570 RESID 11 (K): HA 4.308 4.308 4.094 0.214 RESID 11 (K): C 173.489 173.489 175.817 -2.328 RESID 11 (K): CA 53.385 53.385 57.148 -3.763 RESID 11 (K): CB 30.172 30.172 32.957 -2.785 RESID 11 (K): H 7.313 7.313 7.558 -0.245 RESID 12 (T): N 120.644 120.644 122.195 -1.551 RESID 12 (T): HA 4.972 4.972 5.065 -0.093 RESID 12 (T): C 171.547 171.547 174.667 -3.120 RESID 12 (T): CA 59.880 59.880 62.827 -2.947 RESID 12 (T): CB 67.386 67.386 69.373 -1.987 RESID 12 (T): H 8.659 8.659 8.206 0.453 RESID 13 (I): N 125.497 125.497 127.525 -2.028 RESID 13 (I): HA 4.538 4.538 4.499 0.039 RESID 13 (I): C 172.300 172.300 175.505 -3.205 RESID 13 (I): CA 57.114 57.114 60.038 -2.924 RESID 13 (I): CB 38.695 38.695 39.411 -0.716 RESID 13 (I): H 9.169 9.169 8.686 0.483 RESID 14 (T): N 120.078 120.078 123.172 -3.094 RESID 14 (T): HA 4.883 4.883 5.027 -0.144 RESID 14 (T): C 170.915 170.915 173.837 -2.922 RESID 14 (T): CA 58.998 58.998 61.806 -2.808 RESID 14 (T): CB 67.221 67.221 69.563 -2.342 RESID 14 (T): H 8.596 8.596 8.471 0.125 RESID 15 (L): N 124.381 124.381 127.583 -3.202 RESID 15 (L): HA 4.756 4.756 4.725 0.031 RESID 15 (L): C 172.377 172.377 175.074 -2.697 RESID 15 (L): CA 50.001 50.001 53.456 -3.454 RESID 15 (L): CB 44.121 44.121 45.521 -1.400 RESID 15 (L): H 8.706 8.706 8.622 0.084 RESID 16 (E): N 122.156 122.156 122.434 -0.278 RESID 16 (E): HA 4.852 4.852 4.661 0.191 RESID 16 (E): C 172.785 172.785 174.671 -1.886 RESID 16 (E): CA 51.717 51.717 55.337 -3.620 RESID 16 (E): CB 25.232 25.232 30.857 -5.625 RESID 16 (E): H 8.259 8.259 8.554 -0.295 RESID 17 (V): N 115.706 115.706 119.280 -3.574 RESID 17 (V): HA 4.633 4.633 4.477 0.156 RESID 17 (V): C 171.495 171.495 173.557 -2.062 RESID 17 (V): CA 55.667 55.667 59.408 -3.741 RESID 17 (V): CB 33.215 33.215 35.112 -1.897 RESID 17 (V): H 8.631 8.631 8.231 0.400 RESID 18 (E): N 117.702 117.702 120.469 -2.767 RESID 18 (E): H 7.705 7.705 9.346 -1.641 RESID 19 (P): HA 4.037 4.037 4.396 -0.359 RESID 19 (P): C 172.411 172.411 176.144 -3.733 RESID 19 (P): CA 62.565 62.565 64.224 -1.659 RESID 19 (P): CB 29.354 29.354 31.888 -2.534 RESID 20 (S): N 104.376 104.376 112.034 -7.658 RESID 20 (S): HA 4.270 4.270 4.563 -0.293 RESID 20 (S): C 172.006 172.006 173.864 -1.858 RESID 20 (S): CA 54.697 54.697 57.167 -2.470 RESID 20 (S): CB 60.491 60.491 63.749 -3.258 RESID 20 (S): H 7.127 7.127 7.628 -0.501 RESID 21 (D): N 121.646 121.646 122.995 -1.349 RESID 21 (D): HA 4.714 4.714 4.809 -0.095 RESID 21 (D): C 172.786 172.786 175.637 -2.851 RESID 21 (D): CA 51.436 51.436 54.324 -2.888 RESID 21 (D): CB 36.288 36.288 42.100 -5.812 RESID 21 (D): H 7.890 7.890 7.806 0.084 RESID 22 (T): N 109.295 109.295 110.590 -1.295 RESID 22 (T): HA 4.833 4.833 4.534 0.299 RESID 22 (T): C 173.653 173.653 175.558 -1.905 RESID 22 (T): CA 57.439 57.439 60.234 -2.795 RESID 22 (T): CB 68.925 68.925 71.645 -2.720 RESID 22 (T): H 8.202 8.202 8.243 -0.041 RESID 23 (I): N 121.424 121.424 123.036 -1.612 RESID 23 (I): HA 3.596 3.596 3.633 -0.037 RESID 23 (I): C 176.250 176.250 177.336 -1.086 RESID 23 (I): CA 59.208 59.208 64.631 -5.423 RESID 23 (I): CB 31.692 31.692 37.615 -5.923 RESID 23 (I): H 8.450 8.450 9.009 -0.559 RESID 24 (E): N 120.359 120.359 119.490 0.869 RESID 24 (E): HA 3.814 3.814 3.924 -0.110 RESID 24 (E): C 175.008 175.008 179.116 -4.108 RESID 24 (E): CA 56.671 56.671 59.910 -3.239 RESID 24 (E): CB 25.586 25.586 28.917 -3.331 RESID 24 (E): H 8.802 8.802 8.504 0.298 RESID 25 (N): N 119.035 119.035 118.064 0.971 RESID 25 (N): HA 4.393 4.393 4.532 -0.139 RESID 25 (N): C 175.438 175.438 177.512 -2.074 RESID 25 (N): CA 53.655 53.655 56.020 -2.365 RESID 25 (N): CB 36.269 36.269 38.226 -1.957 RESID 25 (N): H 7.928 7.928 8.351 -0.423 RESID 26 (A): N 122.272 122.272 123.235 -0.963 RESID 26 (A): HA 3.811 3.811 4.017 -0.206 RESID 26 (A): C 176.256 176.256 179.615 -3.359 RESID 26 (A): CA 53.046 53.046 55.188 -2.142 RESID 26 (A): CB 13.254 13.254 18.316 -5.062 RESID 26 (A): H 7.949 7.949 7.804 0.145 RESID 27 (K): N 117.069 117.069 118.875 -1.806 RESID 27 (K): H 8.469 8.469 8.418 0.051 RESID 28 (A): HA 4.069 4.069 4.043 0.026 RESID 28 (A): C 177.699 177.699 179.648 -1.949 RESID 28 (A): CA 52.567 52.567 55.246 -2.679 RESID 28 (A): CB 14.953 14.953 18.279 -3.326 RESID 29 (K): N 119.644 119.644 119.281 0.363 RESID 29 (K): HA 4.101 4.101 3.990 0.111 RESID 29 (K): C 177.487 177.487 179.192 -1.705 RESID 29 (K): CA 56.825 56.825 59.463 -2.638 RESID 29 (K): CB 30.222 30.222 32.474 -2.252 RESID 29 (K): H 7.726 7.726 7.458 0.268 RESID 30 (I): N 121.905 121.905 120.324 1.581 RESID 30 (I): HA 4.182 4.182 3.680 0.502 RESID 30 (I): C 175.724 175.724 177.541 -1.817 RESID 30 (I): CA 63.545 63.545 65.477 -1.932 RESID 30 (I): CB 34.205 34.205 37.864 -3.659 RESID 30 (I): H 8.206 8.206 8.140 0.066 RESID 31 (Q): N 123.624 123.624 121.531 2.093 RESID 31 (Q): HA 3.736 3.736 4.121 -0.385 RESID 31 (Q): C 176.118 176.118 178.302 -2.184 RESID 31 (Q): CA 57.098 57.098 58.957 -1.859 RESID 31 (Q): CB 25.550 25.550 28.261 -2.711 RESID 31 (Q): H 8.597 8.597 8.522 0.075 RESID 32 (D): N 118.441 118.441 118.112 0.329 RESID 32 (D): HA 4.314 4.314 4.474 -0.160 RESID 32 (D): C 173.568 173.568 177.825 -4.257 RESID 32 (D): CA 53.364 53.364 56.144 -2.780 RESID 32 (D): CB 35.153 35.153 40.941 -5.788 RESID 32 (D): H 7.994 7.994 8.091 -0.097 RESID 33 (K): N 115.568 115.568 118.876 -3.308 RESID 33 (K): HA 4.295 4.295 4.303 -0.008 RESID 33 (K): C 174.935 174.935 178.043 -3.108 RESID 33 (K): CA 55.431 55.431 57.787 -2.356 RESID 33 (K): CB 31.813 31.813 33.753 -1.940 RESID 33 (K): H 7.383 7.383 7.546 -0.163 RESID 34 (E): N 113.069 113.069 116.126 -3.057 RESID 34 (E): HA 4.619 4.619 4.441 0.178 RESID 34 (E): C 174.551 174.551 177.266 -2.715 RESID 34 (E): CA 52.222 52.222 55.860 -3.638 RESID 34 (E): CB 28.913 28.913 30.009 -1.096 RESID 34 (E): H 8.697 8.697 8.422 0.275 RESID 35 (G): N 108.734 108.734 109.107 -0.373 RESID 35 (G): C 170.888 170.888 174.257 -3.369 RESID 35 (G): H 8.564 8.564 8.032 0.532 RESID 36 (I): N 116.747 116.747 120.974 -4.227 RESID 36 (I): H 6.763 6.763 7.376 -0.613 RESID 38 (P): HA 3.992 3.992 4.307 -0.315 RESID 38 (P): C 175.657 175.657 177.704 -2.047 RESID 38 (P): CA 63.734 63.734 65.356 -1.622 RESID 38 (P): CB 30.159 30.159 31.855 -1.696 RESID 39 (D): N 113.150 113.150 116.498 -3.348 RESID 39 (D): HA 4.405 4.405 4.475 -0.070 RESID 39 (D): C 173.637 173.637 177.044 -3.407 RESID 39 (D): CA 51.963 51.963 56.183 -4.220 RESID 39 (D): CB 34.299 34.299 40.657 -6.358 RESID 39 (D): H 8.758 8.758 8.531 0.227 RESID 40 (Q): N 118.365 118.365 115.358 3.007 RESID 40 (Q): HA 4.401 4.401 4.491 -0.090 RESID 40 (Q): C 172.173 172.173 174.982 -2.809 RESID 40 (Q): CA 52.926 52.926 55.975 -3.049 RESID 40 (Q): CB 27.423 27.423 31.284 -3.861 RESID 40 (Q): H 7.949 7.949 7.406 0.543 RESID 41 (Q): N 117.813 117.813 119.403 -1.590 RESID 41 (Q): C 172.785 172.785 175.197 -2.412 RESID 41 (Q): H 7.490 7.490 7.376 0.114 RESID 42 (R): N 115.761 115.761 125.106 -9.345 RESID 42 (R): HA 4.427 4.427 4.683 -0.256 RESID 42 (R): C 171.412 171.412 174.183 -2.771 RESID 42 (R): CA 52.312 52.312 55.081 -2.769 RESID 42 (R): CB 28.635 28.635 33.986 -5.351 RESID 42 (R): H 8.631 8.631 8.933 -0.302 RESID 43 (L): N 124.185 124.185 126.291 -2.106 RESID 43 (L): HA 5.294 5.294 4.935 0.359 RESID 43 (L): C 172.374 172.374 175.900 -3.526 RESID 43 (L): CA 50.854 50.854 54.163 -3.309 RESID 43 (L): CB 43.114 43.114 43.671 -0.557 RESID 43 (L): H 8.673 8.673 8.654 0.019 RESID 44 (I): N 122.386 122.386 125.604 -3.218 RESID 44 (I): HA 4.919 4.919 4.386 0.533 RESID 44 (I): C 173.248 173.248 173.911 -0.663 RESID 44 (I): CA 56.427 56.427 60.115 -3.688 RESID 44 (I): CB 39.130 39.130 42.163 -3.033 RESID 44 (I): H 8.970 8.970 9.262 -0.292 RESID 45 (F): N 125.287 125.287 127.968 -2.681 RESID 45 (F): HA 4.955 4.955 4.619 0.336 RESID 45 (F): C 171.645 171.645 173.960 -2.315 RESID 45 (F): CA 54.395 54.395 57.343 -2.949 RESID 45 (F): CB 41.282 41.282 41.711 -0.429 RESID 45 (F): H 8.658 8.658 8.438 0.220 RESID 46 (A): N 100.596 100.596 128.632 -28.036 RESID 46 (A): HA 3.626 3.626 3.553 0.073 RESID 46 (A): C 174.527 174.527 177.031 -2.504 RESID 46 (A): CA 49.877 49.877 51.741 -1.864 RESID 46 (A): CB 13.867 13.867 17.900 -4.033 RESID 46 (A): H 8.687 8.687 7.784 0.903 RESID 47 (G): N 102.825 102.825 109.202 -6.377 RESID 47 (G): C 171.138 171.138 173.784 -2.646 RESID 47 (G): CA 42.658 42.658 45.461 -2.803 RESID 47 (G): H 8.193 8.193 8.278 -0.085 RESID 48 (K): N 121.451 121.451 122.636 -1.185 RESID 48 (K): HA 4.542 4.542 4.633 -0.091 RESID 48 (K): C 171.954 171.954 175.759 -3.805 RESID 48 (K): CA 51.653 51.653 54.733 -3.080 RESID 48 (K): CB 31.761 31.761 35.635 -3.874 RESID 48 (K): H 7.888 7.888 7.764 0.124 RESID 49 (Q): N 121.884 121.884 118.966 2.918 RESID 49 (Q): HA 4.418 4.418 4.514 -0.096 RESID 49 (Q): C 173.073 173.073 176.658 -3.585 RESID 49 (Q): CA 52.999 52.999 55.342 -2.343 RESID 49 (Q): CB 26.041 26.041 29.612 -3.571 RESID 49 (Q): H 8.521 8.521 8.547 -0.026 RESID 50 (L): N 125.208 125.208 124.273 0.935 RESID 50 (L): HA 3.946 3.946 4.426 -0.480 RESID 50 (L): C 173.823 173.823 176.595 -2.772 RESID 50 (L): CA 51.582 51.582 54.570 -2.988 RESID 50 (L): CB 38.906 38.906 40.231 -1.325 RESID 50 (L): H 8.427 8.427 8.506 -0.079 RESID 51 (E): N 122.400 122.400 123.154 -0.754 RESID 51 (E): HA 4.424 4.424 4.445 -0.021 RESID 51 (E): C 173.730 173.730 176.116 -2.386 RESID 51 (E): CA 52.821 52.821 55.926 -3.105 RESID 51 (E): CB 27.076 27.076 31.164 -4.088 RESID 51 (E): H 8.333 8.333 7.767 0.566 RESID 52 (D): N 119.615 119.615 122.774 -3.159 RESID 52 (D): HA 4.259 4.259 4.518 -0.259 RESID 52 (D): C 173.507 173.507 177.723 -4.216 RESID 52 (D): CA 53.536 53.536 55.586 -2.050 RESID 52 (D): CB 36.441 36.441 40.972 -4.531 RESID 52 (D): H 8.490 8.490 8.649 -0.159 RESID 53 (G): N 104.158 104.158 108.400 -4.242 RESID 53 (G): C 172.296 172.296 175.187 -2.891 RESID 53 (G): CA 42.633 42.633 45.926 -3.293 RESID 53 (G): H 8.622 8.622 8.039 0.583 RESID 54 (R): N 119.010 119.010 121.194 -2.184 RESID 54 (R): HA 4.468 4.468 4.486 -0.018 RESID 54 (R): C 172.237 172.237 175.199 -2.962 RESID 54 (R): CA 51.747 51.747 55.717 -3.970 RESID 54 (R): CB 29.572 29.572 31.934 -2.362 RESID 54 (R): H 7.397 7.397 7.910 -0.513 RESID 55 (T): N 106.762 106.762 111.421 -4.659 RESID 55 (T): HA 4.545 4.545 4.661 -0.116 RESID 55 (T): C 173.492 173.492 175.318 -1.826 RESID 55 (T): CA 57.122 57.122 60.120 -2.998 RESID 55 (T): CB 69.087 69.087 71.537 -2.450 RESID 55 (T): H 7.536 7.536 8.014 -0.478 RESID 56 (L): N 119.096 119.096 119.652 -0.556 RESID 56 (L): HA 3.962 3.962 4.409 -0.447 RESID 56 (L): C 178.169 178.169 178.851 -0.682 RESID 56 (L): CA 56.276 56.276 57.600 -1.324 RESID 56 (L): CB 37.245 37.245 41.817 -4.572 RESID 56 (L): H 8.258 8.258 8.449 -0.191 RESID 57 (S): N 113.389 113.389 114.653 -1.264 RESID 57 (S): HA 4.180 4.180 4.238 -0.058 RESID 57 (S): C 175.491 175.491 176.194 -0.703 RESID 57 (S): CA 57.967 57.967 61.077 -3.110 RESID 57 (S): CB 59.730 59.730 62.352 -2.623 RESID 57 (S): H 8.484 8.484 8.046 0.438 RESID 58 (D): N 122.795 122.795 121.914 0.881 RESID 58 (D): HA 4.274 4.274 4.420 -0.146 RESID 58 (D): C 173.529 173.529 177.056 -3.527 RESID 58 (D): CA 52.819 52.819 56.162 -3.343 RESID 58 (D): CB 34.660 34.660 40.695 -6.035 RESID 58 (D): H 7.893 7.893 7.684 0.209 RESID 59 (Y): N 116.135 116.135 117.042 -0.907 RESID 59 (Y): HA 4.623 4.623 4.549 0.074 RESID 59 (Y): C 171.756 171.756 175.184 -3.428 RESID 59 (Y): CA 55.546 55.546 58.698 -3.152 RESID 59 (Y): CB 37.146 37.146 38.755 -1.609 RESID 59 (Y): H 7.243 7.243 7.417 -0.174 RESID 60 (N): N 115.660 115.660 117.909 -2.249 RESID 60 (N): HA 4.281 4.281 4.344 -0.063 RESID 60 (N): C 171.419 171.419 174.588 -3.169 RESID 60 (N): CA 51.470 51.470 53.880 -2.410 RESID 60 (N): CB 34.647 34.647 37.026 -2.379 RESID 60 (N): H 8.108 8.108 8.058 0.050 RESID 61 (I): N 118.591 118.591 118.116 0.475 RESID 61 (I): HA 3.259 3.259 3.589 -0.330 RESID 61 (I): C 171.673 171.673 175.631 -3.958 RESID 61 (I): CA 59.737 59.737 62.532 -2.795 RESID 61 (I): CB 34.117 34.117 36.708 -2.591 RESID 61 (I): H 7.031 7.031 8.178 -1.147 RESID 62 (Q): N 125.176 125.176 126.010 -0.834 RESID 62 (Q): HA 4.468 4.468 4.488 -0.020 RESID 62 (Q): C 172.907 172.907 175.946 -3.039 RESID 62 (Q): CA 50.947 50.947 54.855 -3.908 RESID 62 (Q): CB 29.300 29.300 30.549 -1.249 RESID 62 (Q): H 7.645 7.645 8.434 -0.789 RESID 63 (K): N 120.040 120.040 119.671 0.369 RESID 63 (K): HA 3.910 3.910 4.195 -0.285 RESID 63 (K): C 173.589 173.589 176.629 -3.040 RESID 63 (K): CA 55.292 55.292 56.797 -1.505 RESID 63 (K): CB 29.920 29.920 32.631 -2.711 RESID 63 (K): H 8.416 8.416 8.309 0.107 RESID 64 (E): N 113.699 113.699 115.357 -1.658 RESID 64 (E): HA 3.516 3.516 4.053 -0.537 RESID 64 (E): C 172.267 172.267 175.617 -3.350 RESID 64 (E): CA 54.715 54.715 57.725 -3.010 RESID 64 (E): CB 22.801 22.801 27.657 -4.856 RESID 64 (E): H 9.180 9.180 8.745 0.435 RESID 65 (S): N 115.564 115.564 114.397 1.167 RESID 65 (S): HA 4.531 4.531 4.738 -0.207 RESID 65 (S): C 169.375 169.375 174.084 -4.709 RESID 65 (S): CA 58.422 58.422 58.638 -0.216 RESID 65 (S): CB 62.153 62.153 65.318 -3.165 RESID 65 (S): H 7.818 7.818 7.641 0.177 RESID 66 (T): N 117.311 117.311 121.212 -3.901 RESID 66 (T): HA 5.106 5.106 4.824 0.282 RESID 66 (T): C 171.057 171.057 174.292 -3.235 RESID 66 (T): CA 59.814 59.814 62.786 -2.972 RESID 66 (T): CB 67.491 67.491 69.356 -1.865 RESID 66 (T): H 8.704 8.704 8.643 0.061 RESID 67 (L): N 127.157 127.157 128.972 -1.815 RESID 67 (L): HA 4.951 4.951 4.786 0.165 RESID 67 (L): C 173.090 173.090 175.954 -2.864 RESID 67 (L): CA 51.708 51.708 54.342 -2.634 RESID 67 (L): CB 41.391 41.391 44.413 -3.022 RESID 67 (L): H 9.318 9.318 9.047 0.271 RESID 68 (H): N 118.227 118.227 121.218 -2.991 RESID 68 (H): HA 5.170 5.170 4.833 0.337 RESID 68 (H): C 170.031 170.031 173.971 -3.940 RESID 68 (H): CA 52.064 52.064 55.059 -2.995 RESID 68 (H): CB 27.536 27.536 29.664 -2.128 RESID 68 (H): H 9.141 9.141 9.129 0.012 RESID 69 (L): N 124.847 124.847 127.519 -2.672 RESID 69 (L): HA 5.108 5.108 5.231 -0.123 RESID 69 (L): C 172.304 172.304 175.466 -3.162 RESID 69 (L): CA 51.646 51.646 53.744 -2.098 RESID 69 (L): CB 41.603 41.603 43.273 -1.671 RESID 69 (L): H 8.332 8.332 8.009 0.323 RESID 70 (V): N 128.173 128.173 127.393 0.780 RESID 70 (V): HA 4.450 4.450 4.414 0.036 RESID 70 (V): C 177.746 177.746 174.253 3.493 RESID 70 (V): CA 58.395 58.395 60.722 -2.327 RESID 70 (V): CB 31.198 31.198 34.973 -3.775 RESID 70 (V): H 9.159 9.159 9.181 -0.022 RESID 71 (L): N 124.557 124.557 123.999 0.558 RESID 71 (L): HA 4.922 4.922 5.038 -0.116 RESID 71 (L): C 174.917 174.917 176.799 -1.882 RESID 71 (L): CA 51.830 51.830 53.584 -1.754 RESID 71 (L): CB 39.997 39.997 44.632 -4.635 RESID 71 (L): H 8.273 8.273 8.462 -0.189 RESID 72 (R): N 123.440 123.440 124.060 -0.620 RESID 72 (R): HA 4.249 4.249 4.644 -0.395 RESID 72 (R): C 172.657 172.657 174.871 -2.214 RESID 72 (R): CA 52.746 52.746 54.993 -2.247 RESID 72 (R): CB 28.058 28.058 29.959 -1.901 RESID 72 (R): H 8.532 8.532 8.232 0.300 RESID 73 (L): N 124.189 124.189 124.990 -0.801 RESID 73 (L): HA 4.271 4.271 4.440 -0.169 RESID 73 (L): C 174.691 174.691 175.666 -0.975 RESID 73 (L): CA 52.361 52.361 55.498 -3.136 RESID 73 (L): CB 39.708 39.708 45.148 -5.440 RESID 73 (L): H 8.289 8.289 8.326 -0.037 RESID 74 (R): N 121.162 121.162 124.157 -2.995 RESID 74 (R): HA 4.247 4.247 4.841 -0.594 RESID 74 (R): C 173.901 173.901 176.637 -2.736 RESID 74 (R): CA 53.625 53.625 55.569 -1.944 RESID 74 (R): CB 28.134 28.134 31.216 -3.082 RESID 74 (R): H 8.268 8.268 8.568 -0.300 RESID 75 (G): N 110.230 110.230 109.887 0.343 RESID 75 (G): C 171.504 171.504 174.213 -2.709 RESID 75 (G): CA 42.404 42.404 44.498 -2.094 RESID 75 (G): H 8.367 8.367 8.522 -0.155 N HA C CA CB H RESID 3 (I): -0.034 -0.334 -3.666 -2.546 -2.434 -0.332 RESID 4 (F): -2.489 0.108 -2.939 -3.457 -2.498 0.029 RESID 5 (V): -1.290 0.098 -2.429 -2.943 -2.988 0.229 RESID 6 (K): -0.171 0.603 -1.639 -2.676 -1.818 -0.386 RESID 7 (T): -4.134 0.316 -2.403 -2.400 -2.131 0.380 RESID 8 (L): 1.515 -0.115 -1.704 -1.067 -1.906 0.334 RESID 9 (T): -0.386 0.155 -3.060 -2.770 -3.538 0.100 RESID 10 (G): -2.308 ----- -2.917 -2.300 ----- 0.069 RESID 11 (K): -2.570 0.214 -2.328 -3.763 -2.785 -0.245 RESID 12 (T): -1.551 -0.093 -3.120 -2.947 -1.987 0.453 RESID 13 (I): -2.028 0.039 -3.205 -2.924 -0.716 0.483 RESID 14 (T): -3.094 -0.144 -2.922 -2.808 -2.342 0.125 RESID 15 (L): -3.202 0.031 -2.697 -3.454 -1.400 0.084 RESID 16 (E): -0.278 0.191 -1.886 -3.620 -5.625 -0.295 RESID 17 (V): -3.574 0.156 -2.062 -3.741 -1.897 0.400 RESID 18 (E): -2.767 ----- ----- ----- ----- -1.641 RESID 19 (P): ----- -0.359 -3.733 -1.659 -2.534 ----- RESID 20 (S): -7.658 -0.293 -1.858 -2.470 -3.258 -0.501 RESID 21 (D): -1.349 -0.095 -2.851 -2.888 -5.812 0.084 RESID 22 (T): -1.295 0.299 -1.905 -2.795 -2.720 -0.041 RESID 23 (I): -1.612 -0.037 -1.086 -5.423 -5.923 -0.559 RESID 24 (E): 0.869 -0.110 -4.108 -3.239 -3.331 0.298 RESID 25 (N): 0.971 -0.139 -2.074 -2.365 -1.957 -0.423 RESID 26 (A): -0.963 -0.206 -3.359 -2.142 -5.062 0.145 RESID 27 (K): -1.806 ----- ----- ----- ----- 0.051 RESID 28 (A): ----- 0.026 -1.949 -2.679 -3.326 ----- RESID 29 (K): 0.363 0.111 -1.705 -2.638 -2.252 0.268 RESID 30 (I): 1.581 0.502 -1.817 -1.932 -3.659 0.066 RESID 31 (Q): 2.093 -0.385 -2.184 -1.859 -2.711 0.075 RESID 32 (D): 0.329 -0.160 -4.257 -2.780 -5.788 -0.097 RESID 33 (K): -3.308 -0.008 -3.108 -2.356 -1.940 -0.163 RESID 34 (E): -3.057 0.178 -2.715 -3.638 -1.096 0.275 RESID 35 (G): -0.373 ----- -3.369 ----- ----- 0.532 RESID 36 (I): -4.227 ----- ----- ----- ----- -0.613 RESID 38 (P): ----- -0.315 -2.047 -1.622 -1.696 ----- RESID 39 (D): -3.348 -0.070 -3.407 -4.220 -6.358 0.227 RESID 40 (Q): 3.007 -0.090 -2.809 -3.049 -3.861 0.543 RESID 41 (Q): -1.590 ----- -2.412 ----- ----- 0.114 RESID 42 (R): -9.345 -0.256 -2.771 -2.769 -5.351 -0.302 RESID 43 (L): -2.106 0.359 -3.526 -3.309 -0.557 0.019 RESID 44 (I): -3.218 0.533 -0.663 -3.688 -3.033 -0.292 RESID 45 (F): -2.681 0.336 -2.315 -2.949 -0.429 0.220 RESID 46 (A): -28.036 0.073 -2.504 -1.864 -4.033 0.903 RESID 47 (G): -6.377 ----- -2.646 -2.803 ----- -0.085 RESID 48 (K): -1.185 -0.091 -3.805 -3.080 -3.874 0.124 RESID 49 (Q): 2.918 -0.096 -3.585 -2.343 -3.571 -0.026 RESID 50 (L): 0.935 -0.480 -2.772 -2.988 -1.325 -0.079 RESID 51 (E): -0.754 -0.021 -2.386 -3.105 -4.088 0.566 RESID 52 (D): -3.159 -0.259 -4.216 -2.050 -4.531 -0.159 RESID 53 (G): -4.242 ----- -2.891 -3.293 ----- 0.583 RESID 54 (R): -2.184 -0.018 -2.962 -3.970 -2.362 -0.513 RESID 55 (T): -4.659 -0.116 -1.826 -2.998 -2.450 -0.478 RESID 56 (L): -0.556 -0.447 -0.682 -1.324 -4.572 -0.191 RESID 57 (S): -1.264 -0.058 -0.703 -3.110 -2.623 0.438 RESID 58 (D): 0.881 -0.146 -3.527 -3.343 -6.035 0.209 RESID 59 (Y): -0.907 0.074 -3.428 -3.152 -1.609 -0.174 RESID 60 (N): -2.249 -0.063 -3.169 -2.410 -2.379 0.050 RESID 61 (I): 0.475 -0.330 -3.958 -2.795 -2.591 -1.147 RESID 62 (Q): -0.834 -0.020 -3.039 -3.908 -1.249 -0.789 RESID 63 (K): 0.369 -0.285 -3.040 -1.505 -2.711 0.107 RESID 64 (E): -1.658 -0.537 -3.350 -3.010 -4.856 0.435 RESID 65 (S): 1.167 -0.207 -4.709 -0.216 -3.165 0.177 RESID 66 (T): -3.901 0.282 -3.235 -2.972 -1.865 0.061 RESID 67 (L): -1.815 0.165 -2.864 -2.634 -3.022 0.271 RESID 68 (H): -2.991 0.337 -3.940 -2.995 -2.128 0.012 RESID 69 (L): -2.672 -0.123 -3.162 -2.098 -1.671 0.323 RESID 70 (V): 0.780 0.036 3.493 -2.327 -3.775 -0.022 RESID 71 (L): 0.558 -0.116 -1.882 -1.754 -4.635 -0.189 RESID 72 (R): -0.620 -0.395 -2.214 -2.247 -1.901 0.300 RESID 73 (L): -0.801 -0.169 -0.975 -3.136 -5.440 -0.037 RESID 74 (R): -2.995 -0.594 -2.736 -1.944 -3.082 -0.300 RESID 75 (G): 0.343 ----- -2.709 -2.094 ----- -0.155 DATA CS_STAT_INFO N RMS: 4.347 ppm Count: 70 Average Difference: 1.807 +/- 3.982 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 71 Average Difference: -0.007 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 2.835 ppm Count: 70 Average Difference: 2.594 +/- 1.152 ppm DATA CS_STAT_INFO CA RMS: 2.881 ppm Count: 68 Average Difference: 2.762 +/- 0.823 ppm DATA CS_STAT_INFO CB RMS: 3.355 ppm Count: 64 Average Difference: 2.996 +/- 1.522 ppm DATA CS_STAT_INFO HN RMS: 0.405 ppm Count: 70 Average Difference: -0.006 +/- 0.408 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 124.960 124.960 120.765 4.195 RESID 2 (Q): HA 5.089 5.089 5.142 -0.053 RESID 2 (Q): C 172.479 172.479 175.059 -2.580 RESID 2 (Q): CA 52.320 52.320 54.642 -2.322 RESID 2 (Q): CB 28.181 28.181 31.624 -3.443 RESID 2 (Q): H 8.807 8.807 8.169 0.638 RESID 3 (I): N 116.556 116.556 114.355 2.201 RESID 3 (I): HA 4.178 4.178 4.371 -0.193 RESID 3 (I): C 169.813 169.813 173.671 -3.858 RESID 3 (I): CA 56.621 56.621 59.739 -3.118 RESID 3 (I): CB 39.105 39.105 41.767 -2.662 RESID 3 (I): H 8.237 8.237 8.293 -0.056 RESID 4 (F): N 118.417 118.417 120.127 -1.710 RESID 4 (F): HA 5.499 5.499 5.368 0.131 RESID 4 (F): C 172.505 172.505 175.258 -2.753 RESID 4 (F): CA 52.824 52.824 56.017 -3.193 RESID 4 (F): CB 38.890 38.890 41.880 -2.990 RESID 4 (F): H 8.675 8.675 8.517 0.158 RESID 5 (V): N 120.755 120.755 121.658 -0.903 RESID 5 (V): HA 4.587 4.587 4.600 -0.013 RESID 5 (V): C 172.070 172.070 174.497 -2.427 RESID 5 (V): CA 58.120 58.120 61.349 -3.228 RESID 5 (V): CB 32.048 32.048 34.977 -2.929 RESID 5 (V): H 9.190 9.190 9.278 -0.088 RESID 6 (K): N 127.964 127.964 128.798 -0.834 RESID 6 (K): HA 5.238 5.238 4.737 0.501 RESID 6 (K): C 174.119 174.119 176.040 -1.921 RESID 6 (K): CA 51.871 51.871 54.822 -2.951 RESID 6 (K): CB 32.668 32.668 35.096 -2.428 RESID 6 (K): H 8.758 8.758 9.195 -0.437 RESID 7 (T): N 115.618 115.618 119.272 -3.654 RESID 7 (T): HA 4.912 4.912 4.754 0.158 RESID 7 (T): C 173.994 173.994 176.740 -2.746 RESID 7 (T): CA 57.844 57.844 59.953 -2.109 RESID 7 (T): CB 68.137 68.137 70.292 -2.155 RESID 7 (T): H 8.573 8.573 8.118 0.455 RESID 8 (L): N 122.083 122.083 118.669 3.414 RESID 8 (L): HA 4.209 4.209 4.362 -0.153 RESID 8 (L): C 176.005 176.005 177.657 -1.652 RESID 8 (L): CA 55.656 55.656 56.450 -0.794 RESID 8 (L): CB 39.247 39.247 41.878 -2.631 RESID 8 (L): H 9.034 9.034 8.476 0.558 RESID 9 (T): N 105.803 105.803 109.706 -3.903 RESID 9 (T): HA 4.503 4.503 4.366 0.137 RESID 9 (T): C 172.624 172.624 175.504 -2.880 RESID 9 (T): CA 58.961 58.961 61.812 -2.851 RESID 9 (T): CB 66.541 66.541 69.858 -3.317 RESID 9 (T): H 7.582 7.582 7.616 -0.034 RESID 10 (G): N 109.254 109.254 110.907 -1.653 RESID 10 (G): C 171.405 171.405 173.794 -2.389 RESID 10 (G): CA 42.653 42.653 45.124 -2.471 RESID 10 (G): H 7.770 7.770 7.483 0.287 RESID 11 (K): N 121.278 121.278 123.459 -2.181 RESID 11 (K): HA 4.308 4.308 4.106 0.202 RESID 11 (K): C 173.489 173.489 175.790 -2.301 RESID 11 (K): CA 53.385 53.385 57.264 -3.879 RESID 11 (K): CB 30.172 30.172 33.002 -2.829 RESID 11 (K): H 7.313 7.313 7.530 -0.217 RESID 12 (T): N 120.644 120.644 121.994 -1.350 RESID 12 (T): HA 4.972 4.972 5.100 -0.128 RESID 12 (T): C 171.547 171.547 174.498 -2.951 RESID 12 (T): CA 59.880 59.880 62.484 -2.604 RESID 12 (T): CB 67.386 67.386 69.475 -2.089 RESID 12 (T): H 8.659 8.659 8.248 0.411 RESID 13 (I): N 125.497 125.497 127.237 -1.740 RESID 13 (I): HA 4.538 4.538 4.517 0.021 RESID 13 (I): C 172.300 172.300 175.504 -3.204 RESID 13 (I): CA 57.114 57.114 59.973 -2.859 RESID 13 (I): CB 38.695 38.695 40.032 -1.337 RESID 13 (I): H 9.169 9.169 9.019 0.150 RESID 14 (T): N 120.078 120.078 122.409 -2.331 RESID 14 (T): HA 4.883 4.883 5.026 -0.143 RESID 14 (T): C 170.915 170.915 173.868 -2.953 RESID 14 (T): CA 58.998 58.998 61.697 -2.699 RESID 14 (T): CB 67.221 67.221 69.609 -2.388 RESID 14 (T): H 8.596 8.596 8.421 0.175 RESID 15 (L): N 124.381 124.381 128.719 -4.338 RESID 15 (L): HA 4.756 4.756 4.707 0.049 RESID 15 (L): C 172.377 172.377 175.385 -3.008 RESID 15 (L): CA 50.001 50.001 53.450 -3.449 RESID 15 (L): CB 44.121 44.121 45.333 -1.212 RESID 15 (L): H 8.706 8.706 8.444 0.262 RESID 16 (E): N 122.156 122.156 121.537 0.619 RESID 16 (E): HA 4.852 4.852 4.582 0.270 RESID 16 (E): C 172.785 172.785 175.648 -2.863 RESID 16 (E): CA 51.717 51.717 56.329 -4.612 RESID 16 (E): CB 25.232 25.232 30.598 -5.366 RESID 16 (E): H 8.259 8.259 8.538 -0.279 RESID 17 (V): N 115.706 115.706 118.377 -2.671 RESID 17 (V): HA 4.633 4.633 4.549 0.084 RESID 17 (V): C 171.495 171.495 174.482 -2.987 RESID 17 (V): CA 55.667 55.667 59.326 -3.659 RESID 17 (V): CB 33.215 33.215 35.288 -2.073 RESID 17 (V): H 8.631 8.631 8.055 0.576 RESID 18 (E): N 117.702 117.702 120.012 -2.310 RESID 18 (E): H 7.705 7.705 8.218 -0.513 RESID 19 (P): HA 4.037 4.037 4.391 -0.354 RESID 19 (P): C 172.411 172.411 176.221 -3.810 RESID 19 (P): CA 62.565 62.565 63.852 -1.287 RESID 19 (P): CB 29.354 29.354 32.097 -2.743 RESID 20 (S): N 104.376 104.376 112.840 -8.464 RESID 20 (S): HA 4.270 4.270 4.464 -0.194 RESID 20 (S): C 172.006 172.006 173.784 -1.778 RESID 20 (S): CA 54.697 54.697 57.439 -2.742 RESID 20 (S): CB 60.491 60.491 64.181 -3.690 RESID 20 (S): H 7.127 7.127 7.897 -0.770 RESID 21 (D): N 121.646 121.646 122.911 -1.265 RESID 21 (D): HA 4.714 4.714 4.646 0.068 RESID 21 (D): C 172.786 172.786 176.114 -3.328 RESID 21 (D): CA 51.436 51.436 54.728 -3.292 RESID 21 (D): CB 36.288 36.288 41.133 -4.845 RESID 21 (D): H 7.890 7.890 8.070 -0.180 RESID 22 (T): N 109.295 109.295 110.631 -1.336 RESID 22 (T): HA 4.833 4.833 4.440 0.393 RESID 22 (T): C 173.653 173.653 176.329 -2.676 RESID 22 (T): CA 57.439 57.439 60.275 -2.836 RESID 22 (T): CB 68.925 68.925 71.209 -2.284 RESID 22 (T): H 8.202 8.202 8.016 0.186 RESID 23 (I): N 121.424 121.424 122.890 -1.466 RESID 23 (I): HA 3.596 3.596 3.845 -0.249 RESID 23 (I): C 176.250 176.250 177.625 -1.375 RESID 23 (I): CA 59.208 59.208 62.690 -3.482 RESID 23 (I): CB 31.692 31.692 36.507 -4.814 RESID 23 (I): H 8.450 8.450 8.758 -0.308 RESID 24 (E): N 120.359 120.359 120.615 -0.256 RESID 24 (E): HA 3.814 3.814 3.943 -0.129 RESID 24 (E): C 175.008 175.008 178.911 -3.903 RESID 24 (E): CA 56.671 56.671 59.659 -2.988 RESID 24 (E): CB 25.586 25.586 29.284 -3.698 RESID 24 (E): H 8.802 8.802 7.997 0.805 RESID 25 (N): N 119.035 119.035 117.955 1.080 RESID 25 (N): HA 4.393 4.393 4.504 -0.111 RESID 25 (N): C 175.438 175.438 177.262 -1.824 RESID 25 (N): CA 53.655 53.655 56.244 -2.589 RESID 25 (N): CB 36.269 36.269 38.431 -2.162 RESID 25 (N): H 7.928 7.928 8.014 -0.086 RESID 26 (A): N 122.272 122.272 123.173 -0.901 RESID 26 (A): HA 3.811 3.811 3.909 -0.098 RESID 26 (A): C 176.256 176.256 179.442 -3.186 RESID 26 (A): CA 53.046 53.046 55.230 -2.184 RESID 26 (A): CB 13.254 13.254 18.446 -5.192 RESID 26 (A): H 7.949 7.949 7.503 0.446 RESID 27 (K): N 117.069 117.069 118.541 -1.472 RESID 27 (K): H 8.469 8.469 8.078 0.391 RESID 28 (A): HA 4.069 4.069 4.084 -0.015 RESID 28 (A): C 177.699 177.699 179.364 -1.665 RESID 28 (A): CA 52.567 52.567 55.051 -2.484 RESID 28 (A): CB 14.953 14.953 18.311 -3.358 RESID 29 (K): N 119.644 119.644 119.730 -0.086 RESID 29 (K): HA 4.101 4.101 3.996 0.105 RESID 29 (K): C 177.487 177.487 179.048 -1.561 RESID 29 (K): CA 56.825 56.825 59.467 -2.642 RESID 29 (K): CB 30.222 30.222 32.455 -2.233 RESID 29 (K): H 7.726 7.726 7.550 0.176 RESID 30 (I): N 121.905 121.905 119.928 1.977 RESID 30 (I): HA 4.182 4.182 3.661 0.521 RESID 30 (I): C 175.724 175.724 177.440 -1.716 RESID 30 (I): CA 63.545 63.545 65.736 -2.191 RESID 30 (I): CB 34.205 34.205 37.946 -3.741 RESID 30 (I): H 8.206 8.206 7.788 0.418 RESID 31 (Q): N 123.624 123.624 121.215 2.409 RESID 31 (Q): HA 3.736 3.736 4.144 -0.408 RESID 31 (Q): C 176.118 176.118 178.407 -2.289 RESID 31 (Q): CA 57.098 57.098 58.974 -1.876 RESID 31 (Q): CB 25.550 25.550 28.137 -2.587 RESID 31 (Q): H 8.597 8.597 7.900 0.697 RESID 32 (D): N 118.441 118.441 118.567 -0.126 RESID 32 (D): HA 4.314 4.314 4.511 -0.197 RESID 32 (D): C 173.568 173.568 177.938 -4.370 RESID 32 (D): CA 53.364 53.364 56.019 -2.655 RESID 32 (D): CB 35.153 35.153 40.875 -5.722 RESID 32 (D): H 7.994 7.994 7.984 0.011 RESID 33 (K): N 115.568 115.568 118.747 -3.179 RESID 33 (K): HA 4.295 4.295 4.308 -0.013 RESID 33 (K): C 174.935 174.935 178.050 -3.115 RESID 33 (K): CA 55.431 55.431 57.782 -2.351 RESID 33 (K): CB 31.813 31.813 33.701 -1.888 RESID 33 (K): H 7.383 7.383 7.636 -0.253 RESID 34 (E): N 113.069 113.069 116.124 -3.055 RESID 34 (E): HA 4.619 4.619 4.434 0.185 RESID 34 (E): C 174.551 174.551 177.460 -2.909 RESID 34 (E): CA 52.222 52.222 56.103 -3.881 RESID 34 (E): CB 28.913 28.913 30.237 -1.324 RESID 34 (E): H 8.697 8.697 8.430 0.267 RESID 35 (G): N 108.734 108.734 107.859 0.875 RESID 35 (G): C 170.888 170.888 174.513 -3.625 RESID 35 (G): H 8.564 8.564 8.259 0.305 RESID 36 (I): N 116.747 116.747 123.261 -6.514 RESID 36 (I): H 6.763 6.763 7.733 -0.970 RESID 38 (P): HA 3.992 3.992 4.270 -0.278 RESID 38 (P): C 175.657 175.657 178.377 -2.720 RESID 38 (P): CA 63.734 63.734 65.375 -1.641 RESID 38 (P): CB 30.159 30.159 32.042 -1.883 RESID 39 (D): N 113.150 113.150 118.202 -5.052 RESID 39 (D): HA 4.405 4.405 4.397 0.008 RESID 39 (D): C 173.637 173.637 176.531 -2.894 RESID 39 (D): CA 51.963 51.963 56.206 -4.243 RESID 39 (D): CB 34.299 34.299 40.428 -6.129 RESID 39 (D): H 8.758 8.758 8.544 0.214 RESID 40 (Q): N 118.365 118.365 116.541 1.824 RESID 40 (Q): HA 4.401 4.401 4.557 -0.156 RESID 40 (Q): C 172.173 172.173 175.451 -3.278 RESID 40 (Q): CA 52.926 52.926 55.709 -2.783 RESID 40 (Q): CB 27.423 27.423 29.073 -1.650 RESID 40 (Q): H 7.949 7.949 7.398 0.551 RESID 41 (Q): N 117.813 117.813 119.124 -1.311 RESID 41 (Q): C 172.785 172.785 175.554 -2.769 RESID 41 (Q): H 7.490 7.490 7.556 -0.066 RESID 42 (R): N 115.761 115.761 124.563 -8.802 RESID 42 (R): HA 4.427 4.427 4.618 -0.191 RESID 42 (R): C 171.412 171.412 174.017 -2.605 RESID 42 (R): CA 52.312 52.312 55.008 -2.696 RESID 42 (R): CB 28.635 28.635 32.803 -4.168 RESID 42 (R): H 8.631 8.631 8.420 0.211 RESID 43 (L): N 124.185 124.185 127.112 -2.927 RESID 43 (L): HA 5.294 5.294 4.852 0.442 RESID 43 (L): C 172.374 172.374 176.050 -3.676 RESID 43 (L): CA 50.854 50.854 54.392 -3.538 RESID 43 (L): CB 43.114 43.114 43.508 -0.395 RESID 43 (L): H 8.673 8.673 8.632 0.041 RESID 44 (I): N 122.386 122.386 127.683 -5.297 RESID 44 (I): HA 4.919 4.919 4.510 0.409 RESID 44 (I): C 173.248 173.248 174.209 -0.961 RESID 44 (I): CA 56.427 56.427 60.098 -3.671 RESID 44 (I): CB 39.130 39.130 41.248 -2.118 RESID 44 (I): H 8.970 8.970 8.664 0.306 RESID 45 (F): N 125.287 125.287 127.551 -2.264 RESID 45 (F): HA 4.955 4.955 4.727 0.228 RESID 45 (F): C 171.645 171.645 174.087 -2.442 RESID 45 (F): CA 54.395 54.395 58.513 -4.118 RESID 45 (F): CB 41.282 41.282 41.468 -0.186 RESID 45 (F): H 8.658 8.658 8.542 0.116 RESID 46 (A): N 100.596 100.596 127.367 -26.771 RESID 46 (A): HA 3.626 3.626 3.506 0.120 RESID 46 (A): C 174.527 174.527 177.057 -2.530 RESID 46 (A): CA 49.877 49.877 51.859 -1.982 RESID 46 (A): CB 13.867 13.867 17.170 -3.303 RESID 46 (A): H 8.687 8.687 7.997 0.690 RESID 47 (G): N 102.825 102.825 105.351 -2.526 RESID 47 (G): C 171.138 171.138 173.855 -2.717 RESID 47 (G): CA 42.658 42.658 44.543 -1.885 RESID 47 (G): H 8.193 8.193 7.748 0.445 RESID 48 (K): N 121.451 121.451 122.510 -1.059 RESID 48 (K): HA 4.542 4.542 3.975 0.567 RESID 48 (K): C 171.954 171.954 176.000 -4.046 RESID 48 (K): CA 51.653 51.653 56.887 -5.234 RESID 48 (K): CB 31.761 31.761 31.323 0.438 RESID 48 (K): H 7.888 7.888 8.390 -0.502 RESID 49 (Q): N 121.884 121.884 122.202 -0.318 RESID 49 (Q): HA 4.418 4.418 4.399 0.019 RESID 49 (Q): C 173.073 173.073 174.920 -1.847 RESID 49 (Q): CA 52.999 52.999 55.419 -2.420 RESID 49 (Q): CB 26.041 26.041 30.368 -4.327 RESID 49 (Q): H 8.521 8.521 8.065 0.456 RESID 50 (L): N 125.208 125.208 124.674 0.534 RESID 50 (L): HA 3.946 3.946 4.023 -0.077 RESID 50 (L): C 173.823 173.823 176.040 -2.217 RESID 50 (L): CA 51.582 51.582 55.140 -3.558 RESID 50 (L): CB 38.906 38.906 41.119 -2.213 RESID 50 (L): H 8.427 8.427 8.556 -0.129 RESID 51 (E): N 122.400 122.400 120.602 1.798 RESID 51 (E): HA 4.424 4.424 4.447 -0.023 RESID 51 (E): C 173.730 173.730 177.190 -3.460 RESID 51 (E): CA 52.821 52.821 55.686 -2.865 RESID 51 (E): CB 27.076 27.076 30.519 -3.443 RESID 51 (E): H 8.333 8.333 8.003 0.330 RESID 52 (D): N 119.615 119.615 122.116 -2.501 RESID 52 (D): HA 4.259 4.259 4.473 -0.214 RESID 52 (D): C 173.507 173.507 176.903 -3.396 RESID 52 (D): CA 53.536 53.536 55.535 -1.999 RESID 52 (D): CB 36.441 36.441 41.062 -4.621 RESID 52 (D): H 8.490 8.490 8.745 -0.255 RESID 53 (G): N 104.158 104.158 105.103 -0.945 RESID 53 (G): C 172.296 172.296 174.421 -2.125 RESID 53 (G): CA 42.633 42.633 44.667 -2.034 RESID 53 (G): H 8.622 8.622 8.412 0.210 RESID 54 (R): N 119.010 119.010 120.414 -1.404 RESID 54 (R): HA 4.468 4.468 4.578 -0.110 RESID 54 (R): C 172.237 172.237 176.881 -4.644 RESID 54 (R): CA 51.747 51.747 54.432 -2.685 RESID 54 (R): CB 29.572 29.572 31.065 -1.493 RESID 54 (R): H 7.397 7.397 7.891 -0.494 RESID 55 (T): N 106.762 106.762 112.261 -5.499 RESID 55 (T): HA 4.545 4.545 4.543 0.002 RESID 55 (T): C 173.492 173.492 176.046 -2.554 RESID 55 (T): CA 57.122 57.122 60.687 -3.565 RESID 55 (T): CB 69.087 69.087 70.329 -1.242 RESID 55 (T): H 7.536 7.536 8.149 -0.613 RESID 56 (L): N 119.096 119.096 120.857 -1.761 RESID 56 (L): HA 3.962 3.962 4.244 -0.282 RESID 56 (L): C 178.169 178.169 179.120 -0.951 RESID 56 (L): CA 56.276 56.276 57.328 -1.052 RESID 56 (L): CB 37.245 37.245 40.302 -3.057 RESID 56 (L): H 8.258 8.258 8.529 -0.271 RESID 57 (S): N 113.389 113.389 114.764 -1.375 RESID 57 (S): HA 4.180 4.180 4.197 -0.017 RESID 57 (S): C 175.491 175.491 176.614 -1.123 RESID 57 (S): CA 57.967 57.967 61.375 -3.408 RESID 57 (S): CB 59.730 59.730 62.436 -2.706 RESID 57 (S): H 8.484 8.484 8.340 0.144 RESID 58 (D): N 122.795 122.795 121.155 1.640 RESID 58 (D): HA 4.274 4.274 4.528 -0.254 RESID 58 (D): C 173.529 173.529 177.148 -3.619 RESID 58 (D): CA 52.819 52.819 56.530 -3.711 RESID 58 (D): CB 34.660 34.660 40.404 -5.744 RESID 58 (D): H 7.893 7.893 7.870 0.023 RESID 59 (Y): N 116.135 116.135 118.626 -2.491 RESID 59 (Y): HA 4.623 4.623 4.471 0.151 RESID 59 (Y): C 171.756 171.756 174.650 -2.894 RESID 59 (Y): CA 55.546 55.546 58.856 -3.310 RESID 59 (Y): CB 37.146 37.146 38.631 -1.485 RESID 59 (Y): H 7.243 7.243 7.611 -0.368 RESID 60 (N): N 115.660 115.660 115.401 0.259 RESID 60 (N): HA 4.281 4.281 4.288 -0.007 RESID 60 (N): C 171.419 171.419 174.995 -3.576 RESID 60 (N): CA 51.470 51.470 53.547 -2.076 RESID 60 (N): CB 34.647 34.647 35.984 -1.337 RESID 60 (N): H 8.108 8.108 8.039 0.069 RESID 61 (I): N 118.591 118.591 117.950 0.641 RESID 61 (I): HA 3.259 3.259 3.755 -0.496 RESID 61 (I): C 171.673 171.673 176.532 -4.859 RESID 61 (I): CA 59.737 59.737 62.891 -3.154 RESID 61 (I): CB 34.117 34.117 36.987 -2.870 RESID 61 (I): H 7.031 7.031 8.091 -1.060 RESID 62 (Q): N 125.176 125.176 126.027 -0.851 RESID 62 (Q): HA 4.468 4.468 4.522 -0.054 RESID 62 (Q): C 172.907 172.907 175.809 -2.902 RESID 62 (Q): CA 50.947 50.947 54.670 -3.724 RESID 62 (Q): CB 29.300 29.300 30.353 -1.053 RESID 62 (Q): H 7.645 7.645 8.524 -0.879 RESID 63 (K): N 120.040 120.040 119.487 0.553 RESID 63 (K): HA 3.910 3.910 4.365 -0.455 RESID 63 (K): C 173.589 173.589 176.945 -3.356 RESID 63 (K): CA 55.292 55.292 56.618 -1.326 RESID 63 (K): CB 29.920 29.920 32.850 -2.930 RESID 63 (K): H 8.416 8.416 8.330 0.086 RESID 64 (E): N 113.699 113.699 115.695 -1.996 RESID 64 (E): HA 3.516 3.516 4.105 -0.589 RESID 64 (E): C 172.267 172.267 175.625 -3.358 RESID 64 (E): CA 54.715 54.715 57.798 -3.083 RESID 64 (E): CB 22.801 22.801 27.218 -4.417 RESID 64 (E): H 9.180 9.180 8.573 0.607 RESID 65 (S): N 115.564 115.564 114.707 0.857 RESID 65 (S): HA 4.531 4.531 4.647 -0.116 RESID 65 (S): C 169.375 169.375 174.317 -4.942 RESID 65 (S): CA 58.422 58.422 58.906 -0.484 RESID 65 (S): CB 62.153 62.153 64.771 -2.618 RESID 65 (S): H 7.818 7.818 7.751 0.067 RESID 66 (T): N 117.311 117.311 123.122 -5.811 RESID 66 (T): HA 5.106 5.106 4.601 0.505 RESID 66 (T): C 171.057 171.057 173.862 -2.805 RESID 66 (T): CA 59.814 59.814 62.577 -2.763 RESID 66 (T): CB 67.491 67.491 69.326 -1.835 RESID 66 (T): H 8.704 8.704 8.687 0.017 RESID 67 (L): N 127.157 127.157 128.877 -1.720 RESID 67 (L): HA 4.951 4.951 4.669 0.282 RESID 67 (L): C 173.090 173.090 175.723 -2.633 RESID 67 (L): CA 51.708 51.708 53.968 -2.260 RESID 67 (L): CB 41.391 41.391 44.577 -3.186 RESID 67 (L): H 9.318 9.318 9.130 0.188 RESID 68 (H): N 118.227 118.227 121.999 -3.772 RESID 68 (H): HA 5.170 5.170 4.782 0.388 RESID 68 (H): C 170.031 170.031 174.192 -4.161 RESID 68 (H): CA 52.064 52.064 55.607 -3.543 RESID 68 (H): CB 27.536 27.536 29.724 -2.188 RESID 68 (H): H 9.141 9.141 8.705 0.436 RESID 69 (L): N 124.847 124.847 127.964 -3.117 RESID 69 (L): HA 5.108 5.108 5.113 -0.005 RESID 69 (L): C 172.304 172.304 175.005 -2.701 RESID 69 (L): CA 51.646 51.646 53.742 -2.096 RESID 69 (L): CB 41.603 41.603 42.989 -1.386 RESID 69 (L): H 8.332 8.332 8.615 -0.283 RESID 70 (V): N 128.173 128.173 127.157 1.016 RESID 70 (V): HA 4.450 4.450 4.412 0.038 RESID 70 (V): C 177.746 177.746 174.485 3.261 RESID 70 (V): CA 58.395 58.395 60.843 -2.448 RESID 70 (V): CB 31.198 31.198 33.719 -2.521 RESID 70 (V): H 9.159 9.159 9.076 0.083 RESID 71 (L): N 124.557 124.557 124.673 -0.116 RESID 71 (L): HA 4.922 4.922 4.949 -0.027 RESID 71 (L): C 174.917 174.917 176.459 -1.542 RESID 71 (L): CA 51.830 51.830 53.419 -1.589 RESID 71 (L): CB 39.997 39.997 42.506 -2.509 RESID 71 (L): H 8.273 8.273 8.434 -0.161 RESID 72 (R): N 123.440 123.440 124.716 -1.276 RESID 72 (R): HA 4.249 4.249 4.542 -0.293 RESID 72 (R): C 172.657 172.657 175.260 -2.603 RESID 72 (R): CA 52.746 52.746 54.849 -2.103 RESID 72 (R): CB 28.058 28.058 32.403 -4.345 RESID 72 (R): H 8.532 8.532 7.864 0.668 RESID 73 (L): N 124.189 124.189 121.264 2.925 RESID 73 (L): HA 4.271 4.271 4.009 0.262 RESID 73 (L): C 174.691 174.691 176.000 -1.309 RESID 73 (L): CA 52.361 52.361 54.790 -2.429 RESID 73 (L): CB 39.708 39.708 41.930 -2.222 RESID 73 (L): H 8.289 8.289 8.555 -0.266 RESID 74 (R): N 121.162 121.162 123.706 -2.544 RESID 74 (R): HA 4.247 4.247 4.339 -0.092 RESID 74 (R): C 173.901 173.901 176.754 -2.853 RESID 74 (R): CA 53.625 53.625 56.335 -2.710 RESID 74 (R): CB 28.134 28.134 30.540 -2.406 RESID 74 (R): H 8.268 8.268 8.468 -0.200 RESID 75 (G): N 110.230 110.230 113.403 -3.173 RESID 75 (G): C 171.504 171.504 174.925 -3.421 RESID 75 (G): CA 42.404 42.404 45.037 -2.633 RESID 75 (G): H 8.367 8.367 8.448 -0.081 N HA C CA CB H RESID 3 (I): 2.201 -0.193 -3.858 -3.118 -2.662 -0.056 RESID 4 (F): -1.710 0.131 -2.753 -3.193 -2.990 0.158 RESID 5 (V): -0.903 -0.013 -2.427 -3.228 -2.929 -0.088 RESID 6 (K): -0.834 0.501 -1.921 -2.951 -2.428 -0.437 RESID 7 (T): -3.654 0.158 -2.746 -2.109 -2.155 0.455 RESID 8 (L): 3.414 -0.153 -1.652 -0.794 -2.631 0.558 RESID 9 (T): -3.903 0.137 -2.880 -2.851 -3.317 -0.034 RESID 10 (G): -1.653 ----- -2.389 -2.471 ----- 0.287 RESID 11 (K): -2.181 0.202 -2.301 -3.879 -2.829 -0.217 RESID 12 (T): -1.350 -0.128 -2.951 -2.604 -2.089 0.411 RESID 13 (I): -1.740 0.021 -3.204 -2.859 -1.337 0.150 RESID 14 (T): -2.331 -0.143 -2.953 -2.699 -2.388 0.175 RESID 15 (L): -4.338 0.049 -3.008 -3.449 -1.212 0.262 RESID 16 (E): 0.619 0.270 -2.863 -4.612 -5.366 -0.279 RESID 17 (V): -2.671 0.084 -2.987 -3.659 -2.073 0.576 RESID 18 (E): -2.310 ----- ----- ----- ----- -0.513 RESID 19 (P): ----- -0.354 -3.810 -1.287 -2.743 ----- RESID 20 (S): -8.464 -0.194 -1.778 -2.742 -3.690 -0.770 RESID 21 (D): -1.265 0.068 -3.328 -3.292 -4.845 -0.180 RESID 22 (T): -1.336 0.393 -2.676 -2.836 -2.284 0.186 RESID 23 (I): -1.466 -0.249 -1.375 -3.482 -4.814 -0.308 RESID 24 (E): -0.256 -0.129 -3.903 -2.988 -3.698 0.805 RESID 25 (N): 1.080 -0.111 -1.824 -2.589 -2.162 -0.086 RESID 26 (A): -0.901 -0.098 -3.186 -2.184 -5.192 0.446 RESID 27 (K): -1.472 ----- ----- ----- ----- 0.391 RESID 28 (A): ----- -0.015 -1.665 -2.484 -3.358 ----- RESID 29 (K): -0.086 0.105 -1.561 -2.642 -2.233 0.176 RESID 30 (I): 1.977 0.521 -1.716 -2.191 -3.741 0.418 RESID 31 (Q): 2.409 -0.408 -2.289 -1.876 -2.587 0.697 RESID 32 (D): -0.126 -0.197 -4.370 -2.655 -5.722 0.011 RESID 33 (K): -3.179 -0.013 -3.115 -2.351 -1.888 -0.253 RESID 34 (E): -3.055 0.185 -2.909 -3.881 -1.324 0.267 RESID 35 (G): 0.875 ----- -3.625 ----- ----- 0.305 RESID 36 (I): -6.514 ----- ----- ----- ----- -0.970 RESID 38 (P): ----- -0.278 -2.720 -1.641 -1.883 ----- RESID 39 (D): -5.052 0.008 -2.894 -4.243 -6.129 0.214 RESID 40 (Q): 1.824 -0.156 -3.278 -2.783 -1.650 0.551 RESID 41 (Q): -1.311 ----- -2.769 ----- ----- -0.066 RESID 42 (R): -8.802 -0.191 -2.605 -2.696 -4.168 0.211 RESID 43 (L): -2.927 0.442 -3.676 -3.538 -0.395 0.041 RESID 44 (I): -5.297 0.409 -0.961 -3.671 -2.118 0.306 RESID 45 (F): -2.264 0.228 -2.442 -4.118 -0.186 0.116 RESID 46 (A): -26.771 0.120 -2.530 -1.982 -3.303 0.690 RESID 47 (G): -2.526 ----- -2.717 -1.885 ----- 0.445 RESID 48 (K): -1.059 0.567 -4.046 -5.234 0.438 -0.502 RESID 49 (Q): -0.318 0.019 -1.847 -2.420 -4.327 0.456 RESID 50 (L): 0.534 -0.077 -2.217 -3.558 -2.213 -0.129 RESID 51 (E): 1.798 -0.023 -3.460 -2.865 -3.443 0.330 RESID 52 (D): -2.501 -0.214 -3.396 -1.999 -4.621 -0.255 RESID 53 (G): -0.945 ----- -2.125 -2.034 ----- 0.210 RESID 54 (R): -1.404 -0.110 -4.644 -2.685 -1.493 -0.494 RESID 55 (T): -5.499 0.002 -2.554 -3.565 -1.242 -0.613 RESID 56 (L): -1.761 -0.282 -0.951 -1.052 -3.057 -0.271 RESID 57 (S): -1.375 -0.017 -1.123 -3.408 -2.706 0.144 RESID 58 (D): 1.640 -0.254 -3.619 -3.711 -5.744 0.023 RESID 59 (Y): -2.491 0.151 -2.894 -3.310 -1.485 -0.368 RESID 60 (N): 0.259 -0.007 -3.576 -2.076 -1.337 0.069 RESID 61 (I): 0.641 -0.496 -4.859 -3.154 -2.870 -1.060 RESID 62 (Q): -0.851 -0.054 -2.902 -3.724 -1.053 -0.879 RESID 63 (K): 0.553 -0.455 -3.356 -1.326 -2.930 0.086 RESID 64 (E): -1.996 -0.589 -3.358 -3.083 -4.417 0.607 RESID 65 (S): 0.857 -0.116 -4.942 -0.484 -2.618 0.067 RESID 66 (T): -5.811 0.505 -2.805 -2.763 -1.835 0.017 RESID 67 (L): -1.720 0.282 -2.633 -2.260 -3.186 0.188 RESID 68 (H): -3.772 0.388 -4.161 -3.543 -2.188 0.436 RESID 69 (L): -3.117 -0.005 -2.701 -2.096 -1.386 -0.283 RESID 70 (V): 1.016 0.038 3.261 -2.448 -2.521 0.083 RESID 71 (L): -0.116 -0.027 -1.542 -1.589 -2.509 -0.161 RESID 72 (R): -1.276 -0.293 -2.603 -2.103 -4.345 0.668 RESID 73 (L): 2.925 0.262 -1.309 -2.429 -2.222 -0.266 RESID 74 (R): -2.544 -0.092 -2.853 -2.710 -2.406 -0.200 RESID 75 (G): -3.173 ----- -3.421 -2.633 ----- -0.081 DATA CS_STAT_INFO N RMS: 4.303 ppm Count: 70 Average Difference: 1.794 +/- 3.939 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 71 Average Difference: -0.029 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 2.939 ppm Count: 70 Average Difference: 2.712 +/- 1.141 ppm DATA CS_STAT_INFO CA RMS: 2.884 ppm Count: 68 Average Difference: 2.751 +/- 0.870 ppm DATA CS_STAT_INFO CB RMS: 3.089 ppm Count: 64 Average Difference: 2.776 +/- 1.365 ppm DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 70 Average Difference: -0.050 +/- 0.410 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 124.960 124.960 118.489 6.471 RESID 2 (Q): HA 5.089 5.089 5.034 0.055 RESID 2 (Q): C 172.479 172.479 174.536 -2.057 RESID 2 (Q): CA 52.320 52.320 54.146 -1.826 RESID 2 (Q): CB 28.181 28.181 31.071 -2.890 RESID 2 (Q): H 8.807 8.807 8.190 0.617 RESID 3 (I): N 116.556 116.556 113.888 2.668 RESID 3 (I): HA 4.178 4.178 4.837 -0.659 RESID 3 (I): C 169.813 169.813 174.180 -4.367 RESID 3 (I): CA 56.621 56.621 59.323 -2.702 RESID 3 (I): CB 39.105 39.105 41.668 -2.563 RESID 3 (I): H 8.237 8.237 8.657 -0.420 RESID 4 (F): N 118.417 118.417 119.889 -1.472 RESID 4 (F): HA 5.499 5.499 5.464 0.035 RESID 4 (F): C 172.505 172.505 175.486 -2.981 RESID 4 (F): CA 52.824 52.824 56.351 -3.527 RESID 4 (F): CB 38.890 38.890 42.090 -3.200 RESID 4 (F): H 8.675 8.675 8.474 0.201 RESID 5 (V): N 120.755 120.755 122.502 -1.747 RESID 5 (V): HA 4.587 4.587 4.482 0.105 RESID 5 (V): C 172.070 172.070 174.354 -2.284 RESID 5 (V): CA 58.120 58.120 61.214 -3.094 RESID 5 (V): CB 32.048 32.048 34.149 -2.101 RESID 5 (V): H 9.190 9.190 9.117 0.073 RESID 6 (K): N 127.964 127.964 129.627 -1.663 RESID 6 (K): HA 5.238 5.238 4.751 0.487 RESID 6 (K): C 174.119 174.119 175.715 -1.596 RESID 6 (K): CA 51.871 51.871 55.038 -3.167 RESID 6 (K): CB 32.668 32.668 35.180 -2.512 RESID 6 (K): H 8.758 8.758 9.215 -0.457 RESID 7 (T): N 115.618 115.618 118.410 -2.792 RESID 7 (T): HA 4.912 4.912 5.055 -0.143 RESID 7 (T): C 173.994 173.994 176.447 -2.453 RESID 7 (T): CA 57.844 57.844 59.710 -1.866 RESID 7 (T): CB 68.137 68.137 71.190 -3.053 RESID 7 (T): H 8.573 8.573 7.955 0.618 RESID 8 (L): N 122.083 122.083 120.314 1.769 RESID 8 (L): HA 4.209 4.209 4.427 -0.218 RESID 8 (L): C 176.005 176.005 178.092 -2.087 RESID 8 (L): CA 55.656 55.656 56.914 -1.258 RESID 8 (L): CB 39.247 39.247 42.132 -2.885 RESID 8 (L): H 9.034 9.034 8.696 0.338 RESID 9 (T): N 105.803 105.803 109.252 -3.449 RESID 9 (T): HA 4.503 4.503 4.410 0.093 RESID 9 (T): C 172.624 172.624 176.111 -3.487 RESID 9 (T): CA 58.961 58.961 61.390 -2.429 RESID 9 (T): CB 66.541 66.541 69.388 -2.847 RESID 9 (T): H 7.582 7.582 8.093 -0.511 RESID 10 (G): N 109.254 109.254 111.144 -1.890 RESID 10 (G): C 171.405 171.405 173.861 -2.456 RESID 10 (G): CA 42.653 42.653 45.358 -2.705 RESID 10 (G): H 7.770 7.770 7.540 0.230 RESID 11 (K): N 121.278 121.278 123.735 -2.457 RESID 11 (K): HA 4.308 4.308 4.086 0.222 RESID 11 (K): C 173.489 173.489 175.562 -2.073 RESID 11 (K): CA 53.385 53.385 57.103 -3.718 RESID 11 (K): CB 30.172 30.172 32.870 -2.698 RESID 11 (K): H 7.313 7.313 7.596 -0.283 RESID 12 (T): N 120.644 120.644 121.544 -0.900 RESID 12 (T): HA 4.972 4.972 5.107 -0.135 RESID 12 (T): C 171.547 171.547 174.755 -3.208 RESID 12 (T): CA 59.880 59.880 61.558 -1.678 RESID 12 (T): CB 67.386 67.386 69.476 -2.090 RESID 12 (T): H 8.659 8.659 8.126 0.533 RESID 13 (I): N 125.497 125.497 125.560 -0.063 RESID 13 (I): HA 4.538 4.538 4.463 0.075 RESID 13 (I): C 172.300 172.300 174.989 -2.689 RESID 13 (I): CA 57.114 57.114 60.132 -3.018 RESID 13 (I): CB 38.695 38.695 39.387 -0.692 RESID 13 (I): H 9.169 9.169 8.876 0.293 RESID 14 (T): N 120.078 120.078 121.905 -1.827 RESID 14 (T): HA 4.883 4.883 4.919 -0.036 RESID 14 (T): C 170.915 170.915 173.685 -2.770 RESID 14 (T): CA 58.998 58.998 61.814 -2.816 RESID 14 (T): CB 67.221 67.221 69.545 -2.324 RESID 14 (T): H 8.596 8.596 8.458 0.138 RESID 15 (L): N 124.381 124.381 127.872 -3.491 RESID 15 (L): HA 4.756 4.756 4.636 0.120 RESID 15 (L): C 172.377 172.377 174.990 -2.613 RESID 15 (L): CA 50.001 50.001 52.957 -2.956 RESID 15 (L): CB 44.121 44.121 45.765 -1.644 RESID 15 (L): H 8.706 8.706 8.858 -0.152 RESID 16 (E): N 122.156 122.156 122.065 0.091 RESID 16 (E): HA 4.852 4.852 4.468 0.384 RESID 16 (E): C 172.785 172.785 175.055 -2.270 RESID 16 (E): CA 51.717 51.717 55.248 -3.531 RESID 16 (E): CB 25.232 25.232 29.913 -4.681 RESID 16 (E): H 8.259 8.259 8.435 -0.176 RESID 17 (V): N 115.706 115.706 118.568 -2.862 RESID 17 (V): HA 4.633 4.633 4.531 0.102 RESID 17 (V): C 171.495 171.495 173.915 -2.420 RESID 17 (V): CA 55.667 55.667 59.765 -4.098 RESID 17 (V): CB 33.215 33.215 34.484 -1.269 RESID 17 (V): H 8.631 8.631 7.554 1.077 RESID 18 (E): N 117.702 117.702 118.483 -0.781 RESID 18 (E): H 7.705 7.705 8.309 -0.604 RESID 19 (P): HA 4.037 4.037 4.523 -0.486 RESID 19 (P): C 172.411 172.411 176.019 -3.608 RESID 19 (P): CA 62.565 62.565 64.155 -1.590 RESID 19 (P): CB 29.354 29.354 32.188 -2.834 RESID 20 (S): N 104.376 104.376 112.153 -7.777 RESID 20 (S): HA 4.270 4.270 4.448 -0.178 RESID 20 (S): C 172.006 172.006 174.681 -2.675 RESID 20 (S): CA 54.697 54.697 58.492 -3.795 RESID 20 (S): CB 60.491 60.491 64.958 -4.467 RESID 20 (S): H 7.127 7.127 7.824 -0.697 RESID 21 (D): N 121.646 121.646 125.317 -3.671 RESID 21 (D): HA 4.714 4.714 4.776 -0.062 RESID 21 (D): C 172.786 172.786 175.923 -3.137 RESID 21 (D): CA 51.436 51.436 54.980 -3.545 RESID 21 (D): CB 36.288 36.288 41.303 -5.015 RESID 21 (D): H 7.890 7.890 7.656 0.234 RESID 22 (T): N 109.295 109.295 109.900 -0.605 RESID 22 (T): HA 4.833 4.833 4.449 0.384 RESID 22 (T): C 173.653 173.653 175.912 -2.259 RESID 22 (T): CA 57.439 57.439 60.494 -3.055 RESID 22 (T): CB 68.925 68.925 70.904 -1.979 RESID 22 (T): H 8.202 8.202 8.155 0.047 RESID 23 (I): N 121.424 121.424 121.900 -0.476 RESID 23 (I): HA 3.596 3.596 3.836 -0.240 RESID 23 (I): C 176.250 176.250 177.434 -1.184 RESID 23 (I): CA 59.208 59.208 63.267 -4.059 RESID 23 (I): CB 31.692 31.692 37.379 -5.687 RESID 23 (I): H 8.450 8.450 8.425 0.025 RESID 24 (E): N 120.359 120.359 121.456 -1.097 RESID 24 (E): HA 3.814 3.814 3.911 -0.097 RESID 24 (E): C 175.008 175.008 178.684 -3.676 RESID 24 (E): CA 56.671 56.671 60.141 -3.470 RESID 24 (E): CB 25.586 25.586 29.304 -3.718 RESID 24 (E): H 8.802 8.802 8.598 0.204 RESID 25 (N): N 119.035 119.035 118.083 0.952 RESID 25 (N): HA 4.393 4.393 4.480 -0.087 RESID 25 (N): C 175.438 175.438 177.491 -2.053 RESID 25 (N): CA 53.655 53.655 56.265 -2.610 RESID 25 (N): CB 36.269 36.269 38.288 -2.019 RESID 25 (N): H 7.928 7.928 7.619 0.309 RESID 26 (A): N 122.272 122.272 122.441 -0.169 RESID 26 (A): HA 3.811 3.811 3.944 -0.133 RESID 26 (A): C 176.256 176.256 179.180 -2.924 RESID 26 (A): CA 53.046 53.046 54.919 -1.873 RESID 26 (A): CB 13.254 13.254 18.333 -5.079 RESID 26 (A): H 7.949 7.949 7.478 0.471 RESID 27 (K): N 117.069 117.069 118.214 -1.145 RESID 27 (K): H 8.469 8.469 7.897 0.572 RESID 28 (A): HA 4.069 4.069 4.069 -0.000 RESID 28 (A): C 177.699 177.699 179.469 -1.770 RESID 28 (A): CA 52.567 52.567 55.142 -2.575 RESID 28 (A): CB 14.953 14.953 18.256 -3.303 RESID 29 (K): N 119.644 119.644 118.812 0.832 RESID 29 (K): HA 4.101 4.101 3.989 0.112 RESID 29 (K): C 177.487 177.487 179.071 -1.584 RESID 29 (K): CA 56.825 56.825 59.666 -2.841 RESID 29 (K): CB 30.222 30.222 32.318 -2.096 RESID 29 (K): H 7.726 7.726 7.564 0.162 RESID 30 (I): N 121.905 121.905 120.005 1.900 RESID 30 (I): HA 4.182 4.182 3.668 0.514 RESID 30 (I): C 175.724 175.724 177.873 -2.149 RESID 30 (I): CA 63.545 63.545 65.115 -1.571 RESID 30 (I): CB 34.205 34.205 37.774 -3.569 RESID 30 (I): H 8.206 8.206 7.615 0.591 RESID 31 (Q): N 123.624 123.624 121.035 2.589 RESID 31 (Q): HA 3.736 3.736 4.146 -0.410 RESID 31 (Q): C 176.118 176.118 178.395 -2.277 RESID 31 (Q): CA 57.098 57.098 58.940 -1.842 RESID 31 (Q): CB 25.550 25.550 28.155 -2.605 RESID 31 (Q): H 8.597 8.597 7.671 0.926 RESID 32 (D): N 118.441 118.441 119.200 -0.759 RESID 32 (D): HA 4.314 4.314 4.501 -0.187 RESID 32 (D): C 173.568 173.568 178.003 -4.435 RESID 32 (D): CA 53.364 53.364 56.520 -3.156 RESID 32 (D): CB 35.153 35.153 40.906 -5.753 RESID 32 (D): H 7.994 7.994 8.088 -0.094 RESID 33 (K): N 115.568 115.568 118.864 -3.296 RESID 33 (K): HA 4.295 4.295 4.315 -0.020 RESID 33 (K): C 174.935 174.935 177.864 -2.929 RESID 33 (K): CA 55.431 55.431 57.736 -2.305 RESID 33 (K): CB 31.813 31.813 33.603 -1.790 RESID 33 (K): H 7.383 7.383 7.749 -0.366 RESID 34 (E): N 113.069 113.069 115.917 -2.848 RESID 34 (E): HA 4.619 4.619 4.508 0.111 RESID 34 (E): C 174.551 174.551 176.993 -2.442 RESID 34 (E): CA 52.222 52.222 55.807 -3.585 RESID 34 (E): CB 28.913 28.913 30.390 -1.476 RESID 34 (E): H 8.697 8.697 8.382 0.315 RESID 35 (G): N 108.734 108.734 108.569 0.165 RESID 35 (G): C 170.888 170.888 173.719 -2.831 RESID 35 (G): H 8.564 8.564 8.257 0.307 RESID 36 (I): N 116.747 116.747 120.600 -3.853 RESID 36 (I): H 6.763 6.763 7.305 -0.542 RESID 38 (P): HA 3.992 3.992 4.257 -0.265 RESID 38 (P): C 175.657 175.657 178.190 -2.533 RESID 38 (P): CA 63.734 63.734 65.345 -1.611 RESID 38 (P): CB 30.159 30.159 31.903 -1.744 RESID 39 (D): N 113.150 113.150 118.134 -4.984 RESID 39 (D): HA 4.405 4.405 4.473 -0.068 RESID 39 (D): C 173.637 173.637 176.585 -2.948 RESID 39 (D): CA 51.963 51.963 55.929 -3.966 RESID 39 (D): CB 34.299 34.299 40.506 -6.207 RESID 39 (D): H 8.758 8.758 8.591 0.167 RESID 40 (Q): N 118.365 118.365 116.533 1.832 RESID 40 (Q): HA 4.401 4.401 4.660 -0.259 RESID 40 (Q): C 172.173 172.173 174.991 -2.818 RESID 40 (Q): CA 52.926 52.926 55.253 -2.327 RESID 40 (Q): CB 27.423 27.423 29.657 -2.234 RESID 40 (Q): H 7.949 7.949 7.448 0.501 RESID 41 (Q): N 117.813 117.813 119.500 -1.687 RESID 41 (Q): C 172.785 172.785 174.948 -2.163 RESID 41 (Q): H 7.490 7.490 7.297 0.193 RESID 42 (R): N 115.761 115.761 125.607 -9.846 RESID 42 (R): HA 4.427 4.427 4.670 -0.243 RESID 42 (R): C 171.412 171.412 173.905 -2.493 RESID 42 (R): CA 52.312 52.312 55.111 -2.799 RESID 42 (R): CB 28.635 28.635 33.337 -4.702 RESID 42 (R): H 8.631 8.631 8.979 -0.348 RESID 43 (L): N 124.185 124.185 127.059 -2.874 RESID 43 (L): HA 5.294 5.294 4.908 0.386 RESID 43 (L): C 172.374 172.374 175.755 -3.381 RESID 43 (L): CA 50.854 50.854 54.385 -3.531 RESID 43 (L): CB 43.114 43.114 43.791 -0.677 RESID 43 (L): H 8.673 8.673 8.707 -0.034 RESID 44 (I): N 122.386 122.386 126.325 -3.939 RESID 44 (I): HA 4.919 4.919 4.545 0.374 RESID 44 (I): C 173.248 173.248 174.110 -0.862 RESID 44 (I): CA 56.427 56.427 60.534 -4.107 RESID 44 (I): CB 39.130 39.130 42.662 -3.532 RESID 44 (I): H 8.970 8.970 8.607 0.363 RESID 45 (F): N 125.287 125.287 125.798 -0.511 RESID 45 (F): HA 4.955 4.955 4.905 0.050 RESID 45 (F): C 171.645 171.645 174.636 -2.991 RESID 45 (F): CA 54.395 54.395 57.670 -3.275 RESID 45 (F): CB 41.282 41.282 41.474 -0.192 RESID 45 (F): H 8.658 8.658 8.557 0.101 RESID 46 (A): N 100.596 100.596 127.917 -27.321 RESID 46 (A): HA 3.626 3.626 3.706 -0.080 RESID 46 (A): C 174.527 174.527 177.395 -2.868 RESID 46 (A): CA 49.877 49.877 51.938 -2.061 RESID 46 (A): CB 13.867 13.867 17.705 -3.838 RESID 46 (A): H 8.687 8.687 8.342 0.345 RESID 47 (G): N 102.825 102.825 106.212 -3.387 RESID 47 (G): C 171.138 171.138 173.784 -2.646 RESID 47 (G): CA 42.658 42.658 45.324 -2.666 RESID 47 (G): H 8.193 8.193 8.106 0.087 RESID 48 (K): N 121.451 121.451 122.901 -1.450 RESID 48 (K): HA 4.542 4.542 4.309 0.233 RESID 48 (K): C 171.954 171.954 176.524 -4.570 RESID 48 (K): CA 51.653 51.653 55.876 -4.223 RESID 48 (K): CB 31.761 31.761 33.269 -1.508 RESID 48 (K): H 7.888 7.888 7.848 0.040 RESID 49 (Q): N 121.884 121.884 121.783 0.101 RESID 49 (Q): HA 4.418 4.418 4.303 0.115 RESID 49 (Q): C 173.073 173.073 175.932 -2.859 RESID 49 (Q): CA 52.999 52.999 55.451 -2.452 RESID 49 (Q): CB 26.041 26.041 29.098 -3.057 RESID 49 (Q): H 8.521 8.521 8.350 0.171 RESID 50 (L): N 125.208 125.208 123.060 2.148 RESID 50 (L): HA 3.946 3.946 4.170 -0.224 RESID 50 (L): C 173.823 173.823 176.895 -3.072 RESID 50 (L): CA 51.582 51.582 55.636 -4.054 RESID 50 (L): CB 38.906 38.906 40.987 -2.081 RESID 50 (L): H 8.427 8.427 8.126 0.301 RESID 51 (E): N 122.400 122.400 124.210 -1.810 RESID 51 (E): HA 4.424 4.424 4.475 -0.051 RESID 51 (E): C 173.730 173.730 176.119 -2.389 RESID 51 (E): CA 52.821 52.821 55.780 -2.959 RESID 51 (E): CB 27.076 27.076 30.509 -3.433 RESID 51 (E): H 8.333 8.333 8.310 0.023 RESID 52 (D): N 119.615 119.615 121.806 -2.191 RESID 52 (D): HA 4.259 4.259 4.530 -0.271 RESID 52 (D): C 173.507 173.507 176.557 -3.050 RESID 52 (D): CA 53.536 53.536 54.570 -1.034 RESID 52 (D): CB 36.441 36.441 41.324 -4.883 RESID 52 (D): H 8.490 8.490 8.684 -0.194 RESID 53 (G): N 104.158 104.158 107.433 -3.275 RESID 53 (G): C 172.296 172.296 173.885 -1.589 RESID 53 (G): CA 42.633 42.633 44.687 -2.054 RESID 53 (G): H 8.622 8.622 7.855 0.767 RESID 54 (R): N 119.010 119.010 119.798 -0.788 RESID 54 (R): HA 4.468 4.468 4.619 -0.151 RESID 54 (R): C 172.237 172.237 176.060 -3.823 RESID 54 (R): CA 51.747 51.747 55.051 -3.304 RESID 54 (R): CB 29.572 29.572 31.053 -1.481 RESID 54 (R): H 7.397 7.397 7.847 -0.450 RESID 55 (T): N 106.762 106.762 112.779 -6.017 RESID 55 (T): HA 4.545 4.545 4.535 0.010 RESID 55 (T): C 173.492 173.492 175.039 -1.547 RESID 55 (T): CA 57.122 57.122 60.310 -3.188 RESID 55 (T): CB 69.087 69.087 71.239 -2.152 RESID 55 (T): H 7.536 7.536 8.316 -0.780 RESID 56 (L): N 119.096 119.096 120.607 -1.511 RESID 56 (L): HA 3.962 3.962 4.156 -0.194 RESID 56 (L): C 178.169 178.169 179.261 -1.092 RESID 56 (L): CA 56.276 56.276 58.424 -2.148 RESID 56 (L): CB 37.245 37.245 41.854 -4.609 RESID 56 (L): H 8.258 8.258 8.566 -0.308 RESID 57 (S): N 113.389 113.389 114.955 -1.566 RESID 57 (S): HA 4.180 4.180 4.219 -0.039 RESID 57 (S): C 175.491 175.491 176.253 -0.762 RESID 57 (S): CA 57.967 57.967 61.687 -3.720 RESID 57 (S): CB 59.730 59.730 62.278 -2.548 RESID 57 (S): H 8.484 8.484 8.480 0.004 RESID 58 (D): N 122.795 122.795 121.774 1.021 RESID 58 (D): HA 4.274 4.274 4.505 -0.231 RESID 58 (D): C 173.529 173.529 177.160 -3.631 RESID 58 (D): CA 52.819 52.819 56.547 -3.728 RESID 58 (D): CB 34.660 34.660 40.917 -6.257 RESID 58 (D): H 7.893 7.893 7.908 -0.015 RESID 59 (Y): N 116.135 116.135 117.768 -1.633 RESID 59 (Y): HA 4.623 4.623 4.531 0.092 RESID 59 (Y): C 171.756 171.756 174.719 -2.963 RESID 59 (Y): CA 55.546 55.546 58.772 -3.226 RESID 59 (Y): CB 37.146 37.146 39.032 -1.886 RESID 59 (Y): H 7.243 7.243 7.557 -0.314 RESID 60 (N): N 115.660 115.660 116.101 -0.441 RESID 60 (N): HA 4.281 4.281 4.328 -0.047 RESID 60 (N): C 171.419 171.419 174.487 -3.068 RESID 60 (N): CA 51.470 51.470 53.637 -2.167 RESID 60 (N): CB 34.647 34.647 36.353 -1.706 RESID 60 (N): H 8.108 8.108 8.169 -0.061 RESID 61 (I): N 118.591 118.591 119.200 -0.609 RESID 61 (I): HA 3.259 3.259 3.705 -0.446 RESID 61 (I): C 171.673 171.673 176.057 -4.384 RESID 61 (I): CA 59.737 59.737 62.860 -3.123 RESID 61 (I): CB 34.117 34.117 37.567 -3.450 RESID 61 (I): H 7.031 7.031 8.174 -1.143 RESID 62 (Q): N 125.176 125.176 125.947 -0.771 RESID 62 (Q): HA 4.468 4.468 4.451 0.017 RESID 62 (Q): C 172.907 172.907 175.758 -2.851 RESID 62 (Q): CA 50.947 50.947 54.794 -3.847 RESID 62 (Q): CB 29.300 29.300 30.163 -0.863 RESID 62 (Q): H 7.645 7.645 8.453 -0.808 RESID 63 (K): N 120.040 120.040 119.918 0.122 RESID 63 (K): HA 3.910 3.910 4.148 -0.238 RESID 63 (K): C 173.589 173.589 176.459 -2.870 RESID 63 (K): CA 55.292 55.292 56.142 -0.850 RESID 63 (K): CB 29.920 29.920 32.364 -2.444 RESID 63 (K): H 8.416 8.416 8.417 -0.001 RESID 64 (E): N 113.699 113.699 116.215 -2.516 RESID 64 (E): HA 3.516 3.516 4.024 -0.508 RESID 64 (E): C 172.267 172.267 175.326 -3.059 RESID 64 (E): CA 54.715 54.715 57.892 -3.177 RESID 64 (E): CB 22.801 22.801 28.319 -5.518 RESID 64 (E): H 9.180 9.180 8.599 0.581 RESID 65 (S): N 115.564 115.564 113.916 1.648 RESID 65 (S): HA 4.531 4.531 4.676 -0.145 RESID 65 (S): C 169.375 169.375 174.067 -4.692 RESID 65 (S): CA 58.422 58.422 58.182 0.240 RESID 65 (S): CB 62.153 62.153 64.909 -2.756 RESID 65 (S): H 7.818 7.818 7.688 0.130 RESID 66 (T): N 117.311 117.311 121.806 -4.495 RESID 66 (T): HA 5.106 5.106 4.655 0.451 RESID 66 (T): C 171.057 171.057 174.109 -3.052 RESID 66 (T): CA 59.814 59.814 62.428 -2.614 RESID 66 (T): CB 67.491 67.491 69.053 -1.562 RESID 66 (T): H 8.704 8.704 8.704 0.000 RESID 67 (L): N 127.157 127.157 128.473 -1.316 RESID 67 (L): HA 4.951 4.951 4.552 0.399 RESID 67 (L): C 173.090 173.090 175.811 -2.721 RESID 67 (L): CA 51.708 51.708 54.003 -2.295 RESID 67 (L): CB 41.391 41.391 44.381 -2.990 RESID 67 (L): H 9.318 9.318 9.186 0.132 RESID 68 (H): N 118.227 118.227 122.028 -3.801 RESID 68 (H): HA 5.170 5.170 4.935 0.235 RESID 68 (H): C 170.031 170.031 174.461 -4.430 RESID 68 (H): CA 52.064 52.064 55.755 -3.691 RESID 68 (H): CB 27.536 27.536 29.842 -2.306 RESID 68 (H): H 9.141 9.141 9.312 -0.171 RESID 69 (L): N 124.847 124.847 128.420 -3.573 RESID 69 (L): HA 5.108 5.108 4.984 0.124 RESID 69 (L): C 172.304 172.304 174.962 -2.658 RESID 69 (L): CA 51.646 51.646 54.017 -2.371 RESID 69 (L): CB 41.603 41.603 42.648 -1.045 RESID 69 (L): H 8.332 8.332 8.889 -0.557 RESID 70 (V): N 128.173 128.173 127.539 0.634 RESID 70 (V): HA 4.450 4.450 4.460 -0.010 RESID 70 (V): C 177.746 177.746 174.445 3.301 RESID 70 (V): CA 58.395 58.395 60.594 -2.200 RESID 70 (V): CB 31.198 31.198 34.647 -3.449 RESID 70 (V): H 9.159 9.159 9.150 0.009 RESID 71 (L): N 124.557 124.557 123.805 0.752 RESID 71 (L): HA 4.922 4.922 4.907 0.015 RESID 71 (L): C 174.917 174.917 176.516 -1.599 RESID 71 (L): CA 51.830 51.830 53.356 -1.526 RESID 71 (L): CB 39.997 39.997 43.102 -3.105 RESID 71 (L): H 8.273 8.273 8.477 -0.204 RESID 72 (R): N 123.440 123.440 124.417 -0.977 RESID 72 (R): HA 4.249 4.249 4.556 -0.307 RESID 72 (R): C 172.657 172.657 175.891 -3.234 RESID 72 (R): CA 52.746 52.746 55.181 -2.435 RESID 72 (R): CB 28.058 28.058 30.941 -2.883 RESID 72 (R): H 8.532 8.532 7.943 0.589 RESID 73 (L): N 124.189 124.189 124.256 -0.067 RESID 73 (L): HA 4.271 4.271 3.969 0.302 RESID 73 (L): C 174.691 174.691 175.486 -0.795 RESID 73 (L): CA 52.361 52.361 55.040 -2.679 RESID 73 (L): CB 39.708 39.708 41.424 -1.716 RESID 73 (L): H 8.289 8.289 8.717 -0.428 RESID 74 (R): N 121.162 121.162 122.981 -1.819 RESID 74 (R): HA 4.247 4.247 4.429 -0.182 RESID 74 (R): C 173.901 173.901 177.496 -3.595 RESID 74 (R): CA 53.625 53.625 55.672 -2.047 RESID 74 (R): CB 28.134 28.134 31.353 -3.219 RESID 74 (R): H 8.268 8.268 7.929 0.339 RESID 75 (G): N 110.230 110.230 113.673 -3.443 RESID 75 (G): C 171.504 171.504 174.747 -3.243 RESID 75 (G): CA 42.404 42.404 44.628 -2.224 RESID 75 (G): H 8.367 8.367 8.904 -0.537 N HA C CA CB H RESID 3 (I): 2.668 -0.659 -4.367 -2.702 -2.563 -0.420 RESID 4 (F): -1.472 0.035 -2.981 -3.527 -3.200 0.201 RESID 5 (V): -1.747 0.105 -2.284 -3.094 -2.101 0.073 RESID 6 (K): -1.663 0.487 -1.596 -3.167 -2.512 -0.457 RESID 7 (T): -2.792 -0.143 -2.453 -1.866 -3.053 0.618 RESID 8 (L): 1.769 -0.218 -2.087 -1.258 -2.885 0.338 RESID 9 (T): -3.449 0.093 -3.487 -2.429 -2.847 -0.511 RESID 10 (G): -1.890 ----- -2.456 -2.705 ----- 0.230 RESID 11 (K): -2.457 0.222 -2.073 -3.718 -2.698 -0.283 RESID 12 (T): -0.900 -0.135 -3.208 -1.678 -2.090 0.533 RESID 13 (I): -0.063 0.075 -2.689 -3.018 -0.692 0.293 RESID 14 (T): -1.827 -0.036 -2.770 -2.816 -2.324 0.138 RESID 15 (L): -3.491 0.120 -2.613 -2.956 -1.644 -0.152 RESID 16 (E): 0.091 0.384 -2.270 -3.531 -4.681 -0.176 RESID 17 (V): -2.862 0.102 -2.420 -4.098 -1.269 1.077 RESID 18 (E): -0.781 ----- ----- ----- ----- -0.604 RESID 19 (P): ----- -0.486 -3.608 -1.590 -2.834 ----- RESID 20 (S): -7.777 -0.178 -2.675 -3.795 -4.467 -0.697 RESID 21 (D): -3.671 -0.062 -3.137 -3.545 -5.015 0.234 RESID 22 (T): -0.605 0.384 -2.259 -3.055 -1.979 0.047 RESID 23 (I): -0.476 -0.240 -1.184 -4.059 -5.687 0.025 RESID 24 (E): -1.097 -0.097 -3.676 -3.470 -3.718 0.204 RESID 25 (N): 0.952 -0.087 -2.053 -2.610 -2.019 0.309 RESID 26 (A): -0.169 -0.133 -2.924 -1.873 -5.079 0.471 RESID 27 (K): -1.145 ----- ----- ----- ----- 0.572 RESID 28 (A): ----- -0.000 -1.770 -2.575 -3.303 ----- RESID 29 (K): 0.832 0.112 -1.584 -2.841 -2.096 0.162 RESID 30 (I): 1.900 0.514 -2.149 -1.571 -3.569 0.591 RESID 31 (Q): 2.589 -0.410 -2.277 -1.842 -2.605 0.926 RESID 32 (D): -0.759 -0.187 -4.435 -3.156 -5.753 -0.094 RESID 33 (K): -3.296 -0.020 -2.929 -2.305 -1.790 -0.366 RESID 34 (E): -2.848 0.111 -2.442 -3.585 -1.476 0.315 RESID 35 (G): 0.165 ----- -2.831 ----- ----- 0.307 RESID 36 (I): -3.853 ----- ----- ----- ----- -0.542 RESID 38 (P): ----- -0.265 -2.533 -1.611 -1.744 ----- RESID 39 (D): -4.984 -0.068 -2.948 -3.966 -6.207 0.167 RESID 40 (Q): 1.832 -0.259 -2.818 -2.327 -2.234 0.501 RESID 41 (Q): -1.687 ----- -2.163 ----- ----- 0.193 RESID 42 (R): -9.846 -0.243 -2.493 -2.799 -4.702 -0.348 RESID 43 (L): -2.874 0.386 -3.381 -3.531 -0.677 -0.034 RESID 44 (I): -3.939 0.374 -0.862 -4.107 -3.532 0.363 RESID 45 (F): -0.511 0.050 -2.991 -3.275 -0.192 0.101 RESID 46 (A): -27.321 -0.080 -2.868 -2.061 -3.838 0.345 RESID 47 (G): -3.387 ----- -2.646 -2.666 ----- 0.087 RESID 48 (K): -1.450 0.233 -4.570 -4.223 -1.508 0.040 RESID 49 (Q): 0.101 0.115 -2.859 -2.452 -3.057 0.171 RESID 50 (L): 2.148 -0.224 -3.072 -4.054 -2.081 0.301 RESID 51 (E): -1.810 -0.051 -2.389 -2.959 -3.433 0.023 RESID 52 (D): -2.191 -0.271 -3.050 -1.034 -4.883 -0.194 RESID 53 (G): -3.275 ----- -1.589 -2.054 ----- 0.767 RESID 54 (R): -0.788 -0.151 -3.823 -3.304 -1.481 -0.450 RESID 55 (T): -6.017 0.010 -1.547 -3.188 -2.152 -0.780 RESID 56 (L): -1.511 -0.194 -1.092 -2.148 -4.609 -0.308 RESID 57 (S): -1.566 -0.039 -0.762 -3.720 -2.548 0.004 RESID 58 (D): 1.021 -0.231 -3.631 -3.728 -6.257 -0.015 RESID 59 (Y): -1.633 0.092 -2.963 -3.226 -1.886 -0.314 RESID 60 (N): -0.441 -0.047 -3.068 -2.167 -1.706 -0.061 RESID 61 (I): -0.609 -0.446 -4.384 -3.123 -3.450 -1.143 RESID 62 (Q): -0.771 0.017 -2.851 -3.847 -0.863 -0.808 RESID 63 (K): 0.122 -0.238 -2.870 -0.850 -2.444 -0.001 RESID 64 (E): -2.516 -0.508 -3.059 -3.177 -5.518 0.581 RESID 65 (S): 1.648 -0.145 -4.692 0.240 -2.756 0.130 RESID 66 (T): -4.495 0.451 -3.052 -2.614 -1.562 0.000 RESID 67 (L): -1.316 0.399 -2.721 -2.295 -2.990 0.132 RESID 68 (H): -3.801 0.235 -4.430 -3.691 -2.306 -0.171 RESID 69 (L): -3.573 0.124 -2.658 -2.371 -1.045 -0.557 RESID 70 (V): 0.634 -0.010 3.301 -2.200 -3.449 0.009 RESID 71 (L): 0.752 0.015 -1.599 -1.526 -3.105 -0.204 RESID 72 (R): -0.977 -0.307 -3.234 -2.435 -2.883 0.589 RESID 73 (L): -0.067 0.302 -0.795 -2.679 -1.716 -0.428 RESID 74 (R): -1.819 -0.182 -3.595 -2.047 -3.219 0.339 RESID 75 (G): -3.443 ----- -3.243 -2.224 ----- -0.537 DATA CS_STAT_INFO N RMS: 4.301 ppm Count: 70 Average Difference: 1.772 +/- 3.948 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 71 Average Difference: -0.010 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 2.856 ppm Count: 70 Average Difference: 2.625 +/- 1.135 ppm DATA CS_STAT_INFO CA RMS: 2.872 ppm Count: 68 Average Difference: 2.731 +/- 0.897 ppm DATA CS_STAT_INFO CB RMS: 3.205 ppm Count: 64 Average Difference: 2.889 +/- 1.400 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 70 Average Difference: -0.035 +/- 0.430 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 124.960 124.960 118.099 6.861 RESID 2 (Q): HA 5.089 5.089 4.981 0.108 RESID 2 (Q): C 172.479 172.479 173.341 -0.862 RESID 2 (Q): CA 52.320 52.320 54.972 -2.652 RESID 2 (Q): CB 28.181 28.181 32.284 -4.103 RESID 2 (Q): H 8.807 8.807 8.287 0.520 RESID 3 (I): N 116.556 116.556 113.933 2.623 RESID 3 (I): HA 4.178 4.178 4.385 -0.207 RESID 3 (I): C 169.813 169.813 172.981 -3.168 RESID 3 (I): CA 56.621 56.621 59.721 -3.100 RESID 3 (I): CB 39.105 39.105 41.658 -2.553 RESID 3 (I): H 8.237 8.237 8.237 0.000 RESID 4 (F): N 118.417 118.417 118.016 0.401 RESID 4 (F): HA 5.499 5.499 5.523 -0.024 RESID 4 (F): C 172.505 172.505 174.676 -2.171 RESID 4 (F): CA 52.824 52.824 56.013 -3.189 RESID 4 (F): CB 38.890 38.890 42.972 -4.082 RESID 4 (F): H 8.675 8.675 8.866 -0.191 RESID 5 (V): N 120.755 120.755 122.609 -1.854 RESID 5 (V): HA 4.587 4.587 4.611 -0.024 RESID 5 (V): C 172.070 172.070 174.689 -2.619 RESID 5 (V): CA 58.120 58.120 60.481 -2.361 RESID 5 (V): CB 32.048 32.048 33.412 -1.364 RESID 5 (V): H 9.190 9.190 9.196 -0.006 RESID 6 (K): N 127.964 127.964 128.460 -0.496 RESID 6 (K): HA 5.238 5.238 4.708 0.530 RESID 6 (K): C 174.119 174.119 175.723 -1.604 RESID 6 (K): CA 51.871 51.871 55.000 -3.129 RESID 6 (K): CB 32.668 32.668 34.840 -2.172 RESID 6 (K): H 8.758 8.758 9.157 -0.399 RESID 7 (T): N 115.618 115.618 117.601 -1.983 RESID 7 (T): HA 4.912 4.912 4.652 0.260 RESID 7 (T): C 173.994 173.994 175.731 -1.737 RESID 7 (T): CA 57.844 57.844 59.985 -2.141 RESID 7 (T): CB 68.137 68.137 70.757 -2.620 RESID 7 (T): H 8.573 8.573 8.054 0.519 RESID 8 (L): N 122.083 122.083 118.949 3.134 RESID 8 (L): HA 4.209 4.209 4.355 -0.146 RESID 8 (L): C 176.005 176.005 177.676 -1.671 RESID 8 (L): CA 55.656 55.656 56.602 -0.947 RESID 8 (L): CB 39.247 39.247 42.093 -2.846 RESID 8 (L): H 9.034 9.034 8.578 0.456 RESID 9 (T): N 105.803 105.803 108.873 -3.070 RESID 9 (T): HA 4.503 4.503 4.416 0.087 RESID 9 (T): C 172.624 172.624 175.722 -3.098 RESID 9 (T): CA 58.961 58.961 61.657 -2.696 RESID 9 (T): CB 66.541 66.541 69.791 -3.250 RESID 9 (T): H 7.582 7.582 7.640 -0.058 RESID 10 (G): N 109.254 109.254 111.109 -1.855 RESID 10 (G): C 171.405 171.405 174.343 -2.938 RESID 10 (G): CA 42.653 42.653 44.710 -2.057 RESID 10 (G): H 7.770 7.770 7.495 0.275 RESID 11 (K): N 121.278 121.278 123.784 -2.506 RESID 11 (K): HA 4.308 4.308 4.065 0.243 RESID 11 (K): C 173.489 173.489 175.905 -2.416 RESID 11 (K): CA 53.385 53.385 56.908 -3.523 RESID 11 (K): CB 30.172 30.172 32.849 -2.676 RESID 11 (K): H 7.313 7.313 7.590 -0.277 RESID 12 (T): N 120.644 120.644 122.261 -1.617 RESID 12 (T): HA 4.972 4.972 5.074 -0.102 RESID 12 (T): C 171.547 171.547 174.650 -3.103 RESID 12 (T): CA 59.880 59.880 62.482 -2.602 RESID 12 (T): CB 67.386 67.386 69.448 -2.062 RESID 12 (T): H 8.659 8.659 8.219 0.440 RESID 13 (I): N 125.497 125.497 128.184 -2.687 RESID 13 (I): HA 4.538 4.538 4.483 0.055 RESID 13 (I): C 172.300 172.300 175.547 -3.247 RESID 13 (I): CA 57.114 57.114 59.994 -2.880 RESID 13 (I): CB 38.695 38.695 39.759 -1.064 RESID 13 (I): H 9.169 9.169 8.640 0.529 RESID 14 (T): N 120.078 120.078 121.615 -1.537 RESID 14 (T): HA 4.883 4.883 4.928 -0.045 RESID 14 (T): C 170.915 170.915 173.811 -2.896 RESID 14 (T): CA 58.998 58.998 61.183 -2.185 RESID 14 (T): CB 67.221 67.221 69.446 -2.225 RESID 14 (T): H 8.596 8.596 8.457 0.139 RESID 15 (L): N 124.381 124.381 127.303 -2.922 RESID 15 (L): HA 4.756 4.756 4.625 0.131 RESID 15 (L): C 172.377 172.377 174.857 -2.480 RESID 15 (L): CA 50.001 50.001 53.473 -3.472 RESID 15 (L): CB 44.121 44.121 46.184 -2.063 RESID 15 (L): H 8.706 8.706 8.034 0.672 RESID 16 (E): N 122.156 122.156 123.690 -1.534 RESID 16 (E): HA 4.852 4.852 4.487 0.365 RESID 16 (E): C 172.785 172.785 174.804 -2.019 RESID 16 (E): CA 51.717 51.717 55.459 -3.742 RESID 16 (E): CB 25.232 25.232 31.770 -6.538 RESID 16 (E): H 8.259 8.259 8.631 -0.372 RESID 17 (V): N 115.706 115.706 119.644 -3.938 RESID 17 (V): HA 4.633 4.633 4.621 0.012 RESID 17 (V): C 171.495 171.495 174.505 -3.010 RESID 17 (V): CA 55.667 55.667 59.426 -3.759 RESID 17 (V): CB 33.215 33.215 34.627 -1.412 RESID 17 (V): H 8.631 8.631 8.464 0.167 RESID 18 (E): N 117.702 117.702 121.988 -4.286 RESID 18 (E): H 7.705 7.705 9.345 -1.640 RESID 19 (P): HA 4.037 4.037 4.421 -0.384 RESID 19 (P): C 172.411 172.411 175.949 -3.538 RESID 19 (P): CA 62.565 62.565 63.700 -1.135 RESID 19 (P): CB 29.354 29.354 31.890 -2.536 RESID 20 (S): N 104.376 104.376 110.574 -6.198 RESID 20 (S): HA 4.270 4.270 4.506 -0.236 RESID 20 (S): C 172.006 172.006 173.996 -1.990 RESID 20 (S): CA 54.697 54.697 57.342 -2.645 RESID 20 (S): CB 60.491 60.491 64.127 -3.636 RESID 20 (S): H 7.127 7.127 7.583 -0.456 RESID 21 (D): N 121.646 121.646 124.261 -2.615 RESID 21 (D): HA 4.714 4.714 4.931 -0.217 RESID 21 (D): C 172.786 172.786 175.965 -3.179 RESID 21 (D): CA 51.436 51.436 53.908 -2.472 RESID 21 (D): CB 36.288 36.288 42.012 -5.724 RESID 21 (D): H 7.890 7.890 7.952 -0.062 RESID 22 (T): N 109.295 109.295 111.400 -2.105 RESID 22 (T): HA 4.833 4.833 4.506 0.327 RESID 22 (T): C 173.653 173.653 176.111 -2.458 RESID 22 (T): CA 57.439 57.439 59.999 -2.560 RESID 22 (T): CB 68.925 68.925 70.303 -1.378 RESID 22 (T): H 8.202 8.202 8.154 0.048 RESID 23 (I): N 121.424 121.424 122.173 -0.749 RESID 23 (I): HA 3.596 3.596 3.875 -0.279 RESID 23 (I): C 176.250 176.250 177.666 -1.416 RESID 23 (I): CA 59.208 59.208 63.420 -4.212 RESID 23 (I): CB 31.692 31.692 37.089 -5.397 RESID 23 (I): H 8.450 8.450 8.533 -0.083 RESID 24 (E): N 120.359 120.359 120.251 0.108 RESID 24 (E): HA 3.814 3.814 3.989 -0.175 RESID 24 (E): C 175.008 175.008 178.739 -3.731 RESID 24 (E): CA 56.671 56.671 60.147 -3.476 RESID 24 (E): CB 25.586 25.586 29.284 -3.698 RESID 24 (E): H 8.802 8.802 8.351 0.451 RESID 25 (N): N 119.035 119.035 117.883 1.152 RESID 25 (N): HA 4.393 4.393 4.501 -0.108 RESID 25 (N): C 175.438 175.438 177.313 -1.875 RESID 25 (N): CA 53.655 53.655 56.073 -2.418 RESID 25 (N): CB 36.269 36.269 38.635 -2.366 RESID 25 (N): H 7.928 7.928 7.760 0.168 RESID 26 (A): N 122.272 122.272 123.713 -1.441 RESID 26 (A): HA 3.811 3.811 3.926 -0.115 RESID 26 (A): C 176.256 176.256 179.324 -3.068 RESID 26 (A): CA 53.046 53.046 55.211 -2.165 RESID 26 (A): CB 13.254 13.254 18.322 -5.067 RESID 26 (A): H 7.949 7.949 7.586 0.363 RESID 27 (K): N 117.069 117.069 118.761 -1.692 RESID 27 (K): H 8.469 8.469 8.132 0.338 RESID 28 (A): HA 4.069 4.069 3.972 0.097 RESID 28 (A): C 177.699 177.699 179.342 -1.643 RESID 28 (A): CA 52.567 52.567 55.318 -2.751 RESID 28 (A): CB 14.953 14.953 18.260 -3.307 RESID 29 (K): N 119.644 119.644 119.459 0.185 RESID 29 (K): HA 4.101 4.101 3.970 0.131 RESID 29 (K): C 177.487 177.487 179.083 -1.596 RESID 29 (K): CA 56.825 56.825 59.506 -2.681 RESID 29 (K): CB 30.222 30.222 32.393 -2.171 RESID 29 (K): H 7.726 7.726 7.924 -0.198 RESID 30 (I): N 121.905 121.905 120.110 1.795 RESID 30 (I): HA 4.182 4.182 3.645 0.537 RESID 30 (I): C 175.724 175.724 177.833 -2.109 RESID 30 (I): CA 63.545 63.545 65.105 -1.560 RESID 30 (I): CB 34.205 34.205 37.819 -3.614 RESID 30 (I): H 8.206 8.206 7.841 0.365 RESID 31 (Q): N 123.624 123.624 121.360 2.264 RESID 31 (Q): HA 3.736 3.736 4.177 -0.441 RESID 31 (Q): C 176.118 176.118 178.586 -2.468 RESID 31 (Q): CA 57.098 57.098 59.143 -2.045 RESID 31 (Q): CB 25.550 25.550 28.185 -2.635 RESID 31 (Q): H 8.597 8.597 8.088 0.509 RESID 32 (D): N 118.441 118.441 118.895 -0.454 RESID 32 (D): HA 4.314 4.314 4.513 -0.200 RESID 32 (D): C 173.568 173.568 177.978 -4.410 RESID 32 (D): CA 53.364 53.364 56.292 -2.928 RESID 32 (D): CB 35.153 35.153 40.817 -5.664 RESID 32 (D): H 7.994 7.994 8.084 -0.090 RESID 33 (K): N 115.568 115.568 118.824 -3.256 RESID 33 (K): HA 4.295 4.295 4.315 -0.020 RESID 33 (K): C 174.935 174.935 178.033 -3.098 RESID 33 (K): CA 55.431 55.431 57.897 -2.466 RESID 33 (K): CB 31.813 31.813 33.493 -1.680 RESID 33 (K): H 7.383 7.383 7.632 -0.249 RESID 34 (E): N 113.069 113.069 116.100 -3.031 RESID 34 (E): HA 4.619 4.619 4.429 0.190 RESID 34 (E): C 174.551 174.551 177.350 -2.799 RESID 34 (E): CA 52.222 52.222 56.069 -3.847 RESID 34 (E): CB 28.913 28.913 30.168 -1.254 RESID 34 (E): H 8.697 8.697 8.444 0.253 RESID 35 (G): N 108.734 108.734 108.989 -0.255 RESID 35 (G): C 170.888 170.888 174.169 -3.281 RESID 35 (G): H 8.564 8.564 8.130 0.434 RESID 36 (I): N 116.747 116.747 120.684 -3.937 RESID 36 (I): H 6.763 6.763 7.297 -0.534 RESID 38 (P): HA 3.992 3.992 4.279 -0.287 RESID 38 (P): C 175.657 175.657 178.173 -2.516 RESID 38 (P): CA 63.734 63.734 65.182 -1.448 RESID 38 (P): CB 30.159 30.159 31.758 -1.599 RESID 39 (D): N 113.150 113.150 118.448 -5.298 RESID 39 (D): HA 4.405 4.405 4.514 -0.109 RESID 39 (D): C 173.637 173.637 177.166 -3.529 RESID 39 (D): CA 51.963 51.963 56.392 -4.429 RESID 39 (D): CB 34.299 34.299 40.597 -6.298 RESID 39 (D): H 8.758 8.758 8.827 -0.069 RESID 40 (Q): N 118.365 118.365 116.004 2.361 RESID 40 (Q): HA 4.401 4.401 4.545 -0.144 RESID 40 (Q): C 172.173 172.173 173.831 -1.658 RESID 40 (Q): CA 52.926 52.926 55.193 -2.267 RESID 40 (Q): CB 27.423 27.423 29.697 -2.274 RESID 40 (Q): H 7.949 7.949 7.591 0.358 RESID 41 (Q): N 117.813 117.813 119.055 -1.242 RESID 41 (Q): C 172.785 172.785 175.004 -2.219 RESID 41 (Q): H 7.490 7.490 7.235 0.255 RESID 42 (R): N 115.761 115.761 127.061 -11.300 RESID 42 (R): HA 4.427 4.427 4.696 -0.269 RESID 42 (R): C 171.412 171.412 174.168 -2.756 RESID 42 (R): CA 52.312 52.312 55.177 -2.865 RESID 42 (R): CB 28.635 28.635 33.559 -4.924 RESID 42 (R): H 8.631 8.631 8.807 -0.176 RESID 43 (L): N 124.185 124.185 126.794 -2.609 RESID 43 (L): HA 5.294 5.294 4.773 0.521 RESID 43 (L): C 172.374 172.374 175.883 -3.509 RESID 43 (L): CA 50.854 50.854 54.526 -3.672 RESID 43 (L): CB 43.114 43.114 43.337 -0.224 RESID 43 (L): H 8.673 8.673 8.753 -0.080 RESID 44 (I): N 122.386 122.386 126.418 -4.032 RESID 44 (I): HA 4.919 4.919 4.385 0.534 RESID 44 (I): C 173.248 173.248 174.006 -0.758 RESID 44 (I): CA 56.427 56.427 60.273 -3.846 RESID 44 (I): CB 39.130 39.130 41.510 -2.380 RESID 44 (I): H 8.970 8.970 9.221 -0.251 RESID 45 (F): N 125.287 125.287 127.442 -2.155 RESID 45 (F): HA 4.955 4.955 4.566 0.389 RESID 45 (F): C 171.645 171.645 173.338 -1.693 RESID 45 (F): CA 54.395 54.395 57.748 -3.353 RESID 45 (F): CB 41.282 41.282 41.590 -0.308 RESID 45 (F): H 8.658 8.658 8.346 0.312 RESID 46 (A): N 100.596 100.596 125.805 -25.209 RESID 46 (A): HA 3.626 3.626 3.276 0.350 RESID 46 (A): C 174.527 174.527 177.775 -3.248 RESID 46 (A): CA 49.877 49.877 51.358 -1.481 RESID 46 (A): CB 13.867 13.867 17.251 -3.384 RESID 46 (A): H 8.687 8.687 7.872 0.815 RESID 47 (G): N 102.825 102.825 107.946 -5.121 RESID 47 (G): C 171.138 171.138 174.381 -3.243 RESID 47 (G): CA 42.658 42.658 45.239 -2.581 RESID 47 (G): H 8.193 8.193 8.289 -0.096 RESID 48 (K): N 121.451 121.451 119.049 2.402 RESID 48 (K): HA 4.542 4.542 3.924 0.618 RESID 48 (K): C 171.954 171.954 175.609 -3.655 RESID 48 (K): CA 51.653 51.653 56.710 -5.057 RESID 48 (K): CB 31.761 31.761 32.047 -0.286 RESID 48 (K): H 7.888 7.888 7.539 0.349 RESID 49 (Q): N 121.884 121.884 122.091 -0.207 RESID 49 (Q): HA 4.418 4.418 4.305 0.113 RESID 49 (Q): C 173.073 173.073 175.605 -2.532 RESID 49 (Q): CA 52.999 52.999 56.102 -3.103 RESID 49 (Q): CB 26.041 26.041 28.922 -2.881 RESID 49 (Q): H 8.521 8.521 8.570 -0.049 RESID 50 (L): N 125.208 125.208 118.840 6.368 RESID 50 (L): HA 3.946 3.946 4.686 -0.741 RESID 50 (L): C 173.823 173.823 176.473 -2.650 RESID 50 (L): CA 51.582 51.582 52.470 -0.888 RESID 50 (L): CB 38.906 38.906 42.887 -3.981 RESID 50 (L): H 8.427 8.427 7.494 0.933 RESID 51 (E): N 122.400 122.400 121.049 1.351 RESID 51 (E): HA 4.424 4.424 4.294 0.130 RESID 51 (E): C 173.730 173.730 177.390 -3.660 RESID 51 (E): CA 52.821 52.821 55.766 -2.945 RESID 51 (E): CB 27.076 27.076 30.571 -3.495 RESID 51 (E): H 8.333 8.333 8.361 -0.028 RESID 52 (D): N 119.615 119.615 122.949 -3.334 RESID 52 (D): HA 4.259 4.259 4.413 -0.154 RESID 52 (D): C 173.507 173.507 177.453 -3.946 RESID 52 (D): CA 53.536 53.536 55.772 -2.236 RESID 52 (D): CB 36.441 36.441 40.586 -4.145 RESID 52 (D): H 8.490 8.490 8.790 -0.300 RESID 53 (G): N 104.158 104.158 106.240 -2.082 RESID 53 (G): C 172.296 172.296 175.037 -2.741 RESID 53 (G): CA 42.633 42.633 45.771 -3.138 RESID 53 (G): H 8.622 8.622 8.056 0.566 RESID 54 (R): N 119.010 119.010 119.512 -0.502 RESID 54 (R): HA 4.468 4.468 4.580 -0.112 RESID 54 (R): C 172.237 172.237 174.812 -2.575 RESID 54 (R): CA 51.747 51.747 54.921 -3.174 RESID 54 (R): CB 29.572 29.572 32.573 -3.001 RESID 54 (R): H 7.397 7.397 7.604 -0.207 RESID 55 (T): N 106.762 106.762 111.929 -5.167 RESID 55 (T): HA 4.545 4.545 4.573 -0.028 RESID 55 (T): C 173.492 173.492 176.512 -3.020 RESID 55 (T): CA 57.122 57.122 59.983 -2.861 RESID 55 (T): CB 69.087 69.087 71.141 -2.054 RESID 55 (T): H 7.536 7.536 8.258 -0.722 RESID 56 (L): N 119.096 119.096 122.712 -3.616 RESID 56 (L): HA 3.962 3.962 4.181 -0.219 RESID 56 (L): C 178.169 178.169 179.025 -0.856 RESID 56 (L): CA 56.276 56.276 57.560 -1.284 RESID 56 (L): CB 37.245 37.245 40.471 -3.225 RESID 56 (L): H 8.258 8.258 8.774 -0.516 RESID 57 (S): N 113.389 113.389 115.136 -1.747 RESID 57 (S): HA 4.180 4.180 4.262 -0.082 RESID 57 (S): C 175.491 175.491 176.851 -1.360 RESID 57 (S): CA 57.967 57.967 61.515 -3.548 RESID 57 (S): CB 59.730 59.730 62.419 -2.689 RESID 57 (S): H 8.484 8.484 8.313 0.171 RESID 58 (D): N 122.795 122.795 122.312 0.483 RESID 58 (D): HA 4.274 4.274 4.448 -0.174 RESID 58 (D): C 173.529 173.529 176.839 -3.310 RESID 58 (D): CA 52.819 52.819 56.626 -3.807 RESID 58 (D): CB 34.660 34.660 40.480 -5.820 RESID 58 (D): H 7.893 7.893 7.845 0.048 RESID 59 (Y): N 116.135 116.135 118.179 -2.044 RESID 59 (Y): HA 4.623 4.623 4.431 0.192 RESID 59 (Y): C 171.756 171.756 174.859 -3.103 RESID 59 (Y): CA 55.546 55.546 59.509 -3.963 RESID 59 (Y): CB 37.146 37.146 39.236 -2.090 RESID 59 (Y): H 7.243 7.243 7.632 -0.389 RESID 60 (N): N 115.660 115.660 116.006 -0.346 RESID 60 (N): HA 4.281 4.281 4.365 -0.084 RESID 60 (N): C 171.419 171.419 174.757 -3.338 RESID 60 (N): CA 51.470 51.470 54.195 -2.725 RESID 60 (N): CB 34.647 34.647 35.664 -1.017 RESID 60 (N): H 8.108 8.108 8.284 -0.176 RESID 61 (I): N 118.591 118.591 119.845 -1.254 RESID 61 (I): HA 3.259 3.259 3.819 -0.560 RESID 61 (I): C 171.673 171.673 175.898 -4.225 RESID 61 (I): CA 59.737 59.737 62.960 -3.223 RESID 61 (I): CB 34.117 34.117 37.517 -3.400 RESID 61 (I): H 7.031 7.031 8.246 -1.215 RESID 62 (Q): N 125.176 125.176 126.739 -1.563 RESID 62 (Q): HA 4.468 4.468 4.550 -0.082 RESID 62 (Q): C 172.907 172.907 175.563 -2.656 RESID 62 (Q): CA 50.947 50.947 54.873 -3.926 RESID 62 (Q): CB 29.300 29.300 30.420 -1.120 RESID 62 (Q): H 7.645 7.645 8.507 -0.862 RESID 63 (K): N 120.040 120.040 119.452 0.588 RESID 63 (K): HA 3.910 3.910 4.182 -0.272 RESID 63 (K): C 173.589 173.589 176.695 -3.106 RESID 63 (K): CA 55.292 55.292 56.773 -1.481 RESID 63 (K): CB 29.920 29.920 33.078 -3.158 RESID 63 (K): H 8.416 8.416 8.350 0.066 RESID 64 (E): N 113.699 113.699 115.969 -2.270 RESID 64 (E): HA 3.516 3.516 4.157 -0.641 RESID 64 (E): C 172.267 172.267 175.650 -3.383 RESID 64 (E): CA 54.715 54.715 57.922 -3.207 RESID 64 (E): CB 22.801 22.801 28.078 -5.277 RESID 64 (E): H 9.180 9.180 8.848 0.332 RESID 65 (S): N 115.564 115.564 114.227 1.337 RESID 65 (S): HA 4.531 4.531 4.569 -0.038 RESID 65 (S): C 169.375 169.375 173.919 -4.544 RESID 65 (S): CA 58.422 58.422 58.775 -0.353 RESID 65 (S): CB 62.153 62.153 64.817 -2.664 RESID 65 (S): H 7.818 7.818 7.604 0.214 RESID 66 (T): N 117.311 117.311 121.292 -3.981 RESID 66 (T): HA 5.106 5.106 4.869 0.237 RESID 66 (T): C 171.057 171.057 174.275 -3.218 RESID 66 (T): CA 59.814 59.814 62.116 -2.302 RESID 66 (T): CB 67.491 67.491 69.031 -1.540 RESID 66 (T): H 8.704 8.704 8.515 0.189 RESID 67 (L): N 127.157 127.157 128.323 -1.166 RESID 67 (L): HA 4.951 4.951 4.621 0.330 RESID 67 (L): C 173.090 173.090 175.980 -2.890 RESID 67 (L): CA 51.708 51.708 54.485 -2.777 RESID 67 (L): CB 41.391 41.391 43.608 -2.217 RESID 67 (L): H 9.318 9.318 9.205 0.113 RESID 68 (H): N 118.227 118.227 120.627 -2.400 RESID 68 (H): HA 5.170 5.170 4.850 0.320 RESID 68 (H): C 170.031 170.031 174.070 -4.039 RESID 68 (H): CA 52.064 52.064 55.007 -2.943 RESID 68 (H): CB 27.536 27.536 29.745 -2.209 RESID 68 (H): H 9.141 9.141 9.067 0.074 RESID 69 (L): N 124.847 124.847 127.048 -2.201 RESID 69 (L): HA 5.108 5.108 4.733 0.375 RESID 69 (L): C 172.304 172.304 175.132 -2.828 RESID 69 (L): CA 51.646 51.646 54.244 -2.598 RESID 69 (L): CB 41.603 41.603 43.519 -1.916 RESID 69 (L): H 8.332 8.332 8.590 -0.258 RESID 70 (V): N 128.173 128.173 127.546 0.627 RESID 70 (V): HA 4.450 4.450 4.415 0.035 RESID 70 (V): C 177.746 177.746 174.580 3.166 RESID 70 (V): CA 58.395 58.395 61.150 -2.755 RESID 70 (V): CB 31.198 31.198 33.957 -2.759 RESID 70 (V): H 9.159 9.159 9.206 -0.047 RESID 71 (L): N 124.557 124.557 126.018 -1.461 RESID 71 (L): HA 4.922 4.922 4.901 0.021 RESID 71 (L): C 174.917 174.917 176.201 -1.284 RESID 71 (L): CA 51.830 51.830 53.007 -1.177 RESID 71 (L): CB 39.997 39.997 44.295 -4.298 RESID 71 (L): H 8.273 8.273 8.482 -0.209 RESID 72 (R): N 123.440 123.440 125.912 -2.472 RESID 72 (R): HA 4.249 4.249 4.303 -0.054 RESID 72 (R): C 172.657 172.657 175.035 -2.378 RESID 72 (R): CA 52.746 52.746 56.121 -3.375 RESID 72 (R): CB 28.058 28.058 29.374 -1.316 RESID 72 (R): H 8.532 8.532 8.606 -0.074 RESID 73 (L): N 124.189 124.189 125.587 -1.398 RESID 73 (L): HA 4.271 4.271 4.475 -0.204 RESID 73 (L): C 174.691 174.691 175.664 -0.973 RESID 73 (L): CA 52.361 52.361 54.897 -2.536 RESID 73 (L): CB 39.708 39.708 44.897 -5.189 RESID 73 (L): H 8.289 8.289 8.226 0.063 RESID 74 (R): N 121.162 121.162 125.292 -4.130 RESID 74 (R): HA 4.247 4.247 4.611 -0.364 RESID 74 (R): C 173.901 173.901 176.629 -2.728 RESID 74 (R): CA 53.625 53.625 55.610 -1.985 RESID 74 (R): CB 28.134 28.134 31.075 -2.941 RESID 74 (R): H 8.268 8.268 8.484 -0.216 RESID 75 (G): N 110.230 110.230 110.995 -0.765 RESID 75 (G): C 171.504 171.504 174.545 -3.041 RESID 75 (G): CA 42.404 42.404 45.202 -2.798 RESID 75 (G): H 8.367 8.367 8.799 -0.432 N HA C CA CB H RESID 3 (I): 2.623 -0.207 -3.168 -3.100 -2.553 0.000 RESID 4 (F): 0.401 -0.024 -2.171 -3.189 -4.082 -0.191 RESID 5 (V): -1.854 -0.024 -2.619 -2.361 -1.364 -0.006 RESID 6 (K): -0.496 0.530 -1.604 -3.129 -2.172 -0.399 RESID 7 (T): -1.983 0.260 -1.737 -2.141 -2.620 0.519 RESID 8 (L): 3.134 -0.146 -1.671 -0.947 -2.846 0.456 RESID 9 (T): -3.070 0.087 -3.098 -2.696 -3.250 -0.058 RESID 10 (G): -1.855 ----- -2.938 -2.057 ----- 0.275 RESID 11 (K): -2.506 0.243 -2.416 -3.523 -2.676 -0.277 RESID 12 (T): -1.617 -0.102 -3.103 -2.602 -2.062 0.440 RESID 13 (I): -2.687 0.055 -3.247 -2.880 -1.064 0.529 RESID 14 (T): -1.537 -0.045 -2.896 -2.185 -2.225 0.139 RESID 15 (L): -2.922 0.131 -2.480 -3.472 -2.063 0.672 RESID 16 (E): -1.534 0.365 -2.019 -3.742 -6.538 -0.372 RESID 17 (V): -3.938 0.012 -3.010 -3.759 -1.412 0.167 RESID 18 (E): -4.286 ----- ----- ----- ----- -1.640 RESID 19 (P): ----- -0.384 -3.538 -1.135 -2.536 ----- RESID 20 (S): -6.198 -0.236 -1.990 -2.645 -3.636 -0.456 RESID 21 (D): -2.615 -0.217 -3.179 -2.472 -5.724 -0.062 RESID 22 (T): -2.105 0.327 -2.458 -2.560 -1.378 0.048 RESID 23 (I): -0.749 -0.279 -1.416 -4.212 -5.397 -0.083 RESID 24 (E): 0.108 -0.175 -3.731 -3.476 -3.698 0.451 RESID 25 (N): 1.152 -0.108 -1.875 -2.418 -2.366 0.168 RESID 26 (A): -1.441 -0.115 -3.068 -2.165 -5.067 0.363 RESID 27 (K): -1.692 ----- ----- ----- ----- 0.338 RESID 28 (A): ----- 0.097 -1.643 -2.751 -3.307 ----- RESID 29 (K): 0.185 0.131 -1.596 -2.681 -2.171 -0.198 RESID 30 (I): 1.795 0.537 -2.109 -1.560 -3.614 0.365 RESID 31 (Q): 2.264 -0.441 -2.468 -2.045 -2.635 0.509 RESID 32 (D): -0.454 -0.200 -4.410 -2.928 -5.664 -0.090 RESID 33 (K): -3.256 -0.020 -3.098 -2.466 -1.680 -0.249 RESID 34 (E): -3.031 0.190 -2.799 -3.847 -1.254 0.253 RESID 35 (G): -0.255 ----- -3.281 ----- ----- 0.434 RESID 36 (I): -3.937 ----- ----- ----- ----- -0.534 RESID 38 (P): ----- -0.287 -2.516 -1.448 -1.599 ----- RESID 39 (D): -5.298 -0.109 -3.529 -4.429 -6.298 -0.069 RESID 40 (Q): 2.361 -0.144 -1.658 -2.267 -2.274 0.358 RESID 41 (Q): -1.242 ----- -2.219 ----- ----- 0.255 RESID 42 (R): -11.300 -0.269 -2.756 -2.865 -4.924 -0.176 RESID 43 (L): -2.609 0.521 -3.509 -3.672 -0.224 -0.080 RESID 44 (I): -4.032 0.534 -0.758 -3.846 -2.380 -0.251 RESID 45 (F): -2.155 0.389 -1.693 -3.353 -0.308 0.312 RESID 46 (A): -25.209 0.350 -3.248 -1.481 -3.384 0.815 RESID 47 (G): -5.121 ----- -3.243 -2.581 ----- -0.096 RESID 48 (K): 2.402 0.618 -3.655 -5.057 -0.286 0.349 RESID 49 (Q): -0.207 0.113 -2.532 -3.103 -2.881 -0.049 RESID 50 (L): 6.368 -0.741 -2.650 -0.888 -3.981 0.933 RESID 51 (E): 1.351 0.130 -3.660 -2.945 -3.495 -0.028 RESID 52 (D): -3.334 -0.154 -3.946 -2.236 -4.145 -0.300 RESID 53 (G): -2.082 ----- -2.741 -3.138 ----- 0.566 RESID 54 (R): -0.502 -0.112 -2.575 -3.174 -3.001 -0.207 RESID 55 (T): -5.167 -0.028 -3.020 -2.861 -2.054 -0.722 RESID 56 (L): -3.616 -0.219 -0.856 -1.284 -3.225 -0.516 RESID 57 (S): -1.747 -0.082 -1.360 -3.548 -2.689 0.171 RESID 58 (D): 0.483 -0.174 -3.310 -3.807 -5.820 0.048 RESID 59 (Y): -2.044 0.192 -3.103 -3.963 -2.090 -0.389 RESID 60 (N): -0.346 -0.084 -3.338 -2.725 -1.017 -0.176 RESID 61 (I): -1.254 -0.560 -4.225 -3.223 -3.400 -1.215 RESID 62 (Q): -1.563 -0.082 -2.656 -3.926 -1.120 -0.862 RESID 63 (K): 0.588 -0.272 -3.106 -1.481 -3.158 0.066 RESID 64 (E): -2.270 -0.641 -3.383 -3.207 -5.277 0.332 RESID 65 (S): 1.337 -0.038 -4.544 -0.353 -2.664 0.214 RESID 66 (T): -3.981 0.237 -3.218 -2.302 -1.540 0.189 RESID 67 (L): -1.166 0.330 -2.890 -2.777 -2.217 0.113 RESID 68 (H): -2.400 0.320 -4.039 -2.943 -2.209 0.074 RESID 69 (L): -2.201 0.375 -2.828 -2.598 -1.916 -0.258 RESID 70 (V): 0.627 0.035 3.166 -2.755 -2.759 -0.047 RESID 71 (L): -1.461 0.021 -1.284 -1.177 -4.298 -0.209 RESID 72 (R): -2.472 -0.054 -2.378 -3.375 -1.316 -0.074 RESID 73 (L): -1.398 -0.204 -0.973 -2.536 -5.189 0.063 RESID 74 (R): -4.130 -0.364 -2.728 -1.985 -2.941 -0.216 RESID 75 (G): -0.765 ----- -3.041 -2.798 ----- -0.432 DATA CS_STAT_INFO N RMS: 4.275 ppm Count: 70 Average Difference: 1.758 +/- 3.925 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 71 Average Difference: -0.030 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 2.819 ppm Count: 70 Average Difference: 2.596 +/- 1.108 ppm DATA CS_STAT_INFO CA RMS: 2.875 ppm Count: 68 Average Difference: 2.734 +/- 0.897 ppm DATA CS_STAT_INFO CB RMS: 3.281 ppm Count: 64 Average Difference: 2.926 +/- 1.496 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 70 Average Difference: -0.007 +/- 0.433 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 124.960 124.960 120.713 4.247 RESID 2 (Q): HA 5.089 5.089 5.134 -0.045 RESID 2 (Q): C 172.479 172.479 174.493 -2.014 RESID 2 (Q): CA 52.320 52.320 54.440 -2.120 RESID 2 (Q): CB 28.181 28.181 32.884 -4.703 RESID 2 (Q): H 8.807 8.807 8.282 0.525 RESID 3 (I): N 116.556 116.556 115.184 1.372 RESID 3 (I): HA 4.178 4.178 4.354 -0.176 RESID 3 (I): C 169.813 169.813 173.430 -3.617 RESID 3 (I): CA 56.621 56.621 59.732 -3.111 RESID 3 (I): CB 39.105 39.105 41.398 -2.293 RESID 3 (I): H 8.237 8.237 8.502 -0.265 RESID 4 (F): N 118.417 118.417 118.162 0.255 RESID 4 (F): HA 5.499 5.499 5.469 0.030 RESID 4 (F): C 172.505 172.505 175.078 -2.573 RESID 4 (F): CA 52.824 52.824 56.009 -3.185 RESID 4 (F): CB 38.890 38.890 42.950 -4.060 RESID 4 (F): H 8.675 8.675 8.450 0.225 RESID 5 (V): N 120.755 120.755 122.591 -1.836 RESID 5 (V): HA 4.587 4.587 4.677 -0.090 RESID 5 (V): C 172.070 172.070 174.581 -2.511 RESID 5 (V): CA 58.120 58.120 61.568 -3.448 RESID 5 (V): CB 32.048 32.048 33.992 -1.944 RESID 5 (V): H 9.190 9.190 9.237 -0.047 RESID 6 (K): N 127.964 127.964 129.508 -1.544 RESID 6 (K): HA 5.238 5.238 4.911 0.327 RESID 6 (K): C 174.119 174.119 175.597 -1.478 RESID 6 (K): CA 51.871 51.871 54.586 -2.715 RESID 6 (K): CB 32.668 32.668 35.184 -2.515 RESID 6 (K): H 8.758 8.758 9.313 -0.555 RESID 7 (T): N 115.618 115.618 115.926 -0.308 RESID 7 (T): HA 4.912 4.912 5.262 -0.350 RESID 7 (T): C 173.994 173.994 176.478 -2.484 RESID 7 (T): CA 57.844 57.844 59.601 -1.757 RESID 7 (T): CB 68.137 68.137 71.983 -3.846 RESID 7 (T): H 8.573 8.573 7.996 0.577 RESID 8 (L): N 122.083 122.083 120.496 1.587 RESID 8 (L): HA 4.209 4.209 4.245 -0.036 RESID 8 (L): C 176.005 176.005 176.648 -0.643 RESID 8 (L): CA 55.656 55.656 57.250 -1.594 RESID 8 (L): CB 39.247 39.247 41.866 -2.619 RESID 8 (L): H 9.034 9.034 8.328 0.706 RESID 9 (T): N 105.803 105.803 107.836 -2.033 RESID 9 (T): HA 4.503 4.503 4.369 0.134 RESID 9 (T): C 172.624 172.624 175.314 -2.690 RESID 9 (T): CA 58.961 58.961 61.284 -2.323 RESID 9 (T): CB 66.541 66.541 68.475 -1.934 RESID 9 (T): H 7.582 7.582 7.569 0.013 RESID 10 (G): N 109.254 109.254 111.768 -2.514 RESID 10 (G): C 171.405 171.405 173.170 -1.765 RESID 10 (G): CA 42.653 42.653 45.492 -2.839 RESID 10 (G): H 7.770 7.770 7.932 -0.162 RESID 11 (K): N 121.278 121.278 124.203 -2.925 RESID 11 (K): HA 4.308 4.308 4.455 -0.147 RESID 11 (K): C 173.489 173.489 175.151 -1.662 RESID 11 (K): CA 53.385 53.385 55.373 -1.988 RESID 11 (K): CB 30.172 30.172 34.415 -4.243 RESID 11 (K): H 7.313 7.313 7.830 -0.517 RESID 12 (T): N 120.644 120.644 120.827 -0.183 RESID 12 (T): HA 4.972 4.972 4.513 0.459 RESID 12 (T): C 171.547 171.547 174.553 -3.006 RESID 12 (T): CA 59.880 59.880 63.150 -3.270 RESID 12 (T): CB 67.386 67.386 68.819 -1.433 RESID 12 (T): H 8.659 8.659 8.229 0.430 RESID 13 (I): N 125.497 125.497 129.073 -3.576 RESID 13 (I): HA 4.538 4.538 4.420 0.118 RESID 13 (I): C 172.300 172.300 175.349 -3.049 RESID 13 (I): CA 57.114 57.114 60.174 -3.060 RESID 13 (I): CB 38.695 38.695 39.997 -1.302 RESID 13 (I): H 9.169 9.169 9.036 0.133 RESID 14 (T): N 120.078 120.078 122.437 -2.359 RESID 14 (T): HA 4.883 4.883 4.994 -0.111 RESID 14 (T): C 170.915 170.915 173.849 -2.934 RESID 14 (T): CA 58.998 58.998 61.560 -2.562 RESID 14 (T): CB 67.221 67.221 69.284 -2.063 RESID 14 (T): H 8.596 8.596 8.451 0.145 RESID 15 (L): N 124.381 124.381 127.643 -3.262 RESID 15 (L): HA 4.756 4.756 4.732 0.024 RESID 15 (L): C 172.377 172.377 174.992 -2.615 RESID 15 (L): CA 50.001 50.001 53.326 -3.325 RESID 15 (L): CB 44.121 44.121 45.762 -1.641 RESID 15 (L): H 8.706 8.706 8.137 0.569 RESID 16 (E): N 122.156 122.156 122.653 -0.497 RESID 16 (E): HA 4.852 4.852 4.766 0.086 RESID 16 (E): C 172.785 172.785 175.116 -2.331 RESID 16 (E): CA 51.717 51.717 55.230 -3.513 RESID 16 (E): CB 25.232 25.232 30.797 -5.565 RESID 16 (E): H 8.259 8.259 8.433 -0.174 RESID 17 (V): N 115.706 115.706 120.397 -4.691 RESID 17 (V): HA 4.633 4.633 4.411 0.222 RESID 17 (V): C 171.495 171.495 174.247 -2.752 RESID 17 (V): CA 55.667 55.667 59.643 -3.976 RESID 17 (V): CB 33.215 33.215 34.541 -1.326 RESID 17 (V): H 8.631 8.631 7.813 0.818 RESID 18 (E): N 117.702 117.702 119.894 -2.192 RESID 18 (E): H 7.705 7.705 8.532 -0.827 RESID 19 (P): HA 4.037 4.037 4.428 -0.391 RESID 19 (P): C 172.411 172.411 175.982 -3.571 RESID 19 (P): CA 62.565 62.565 63.846 -1.281 RESID 19 (P): CB 29.354 29.354 32.296 -2.942 RESID 20 (S): N 104.376 104.376 112.784 -8.408 RESID 20 (S): HA 4.270 4.270 4.512 -0.242 RESID 20 (S): C 172.006 172.006 173.242 -1.236 RESID 20 (S): CA 54.697 54.697 57.421 -2.724 RESID 20 (S): CB 60.491 60.491 63.515 -3.024 RESID 20 (S): H 7.127 7.127 7.604 -0.477 RESID 21 (D): N 121.646 121.646 122.176 -0.530 RESID 21 (D): HA 4.714 4.714 4.911 -0.197 RESID 21 (D): C 172.786 172.786 175.243 -2.457 RESID 21 (D): CA 51.436 51.436 53.514 -2.078 RESID 21 (D): CB 36.288 36.288 43.551 -7.263 RESID 21 (D): H 7.890 7.890 7.656 0.234 RESID 22 (T): N 109.295 109.295 111.829 -2.534 RESID 22 (T): HA 4.833 4.833 4.574 0.259 RESID 22 (T): C 173.653 173.653 176.457 -2.804 RESID 22 (T): CA 57.439 57.439 60.172 -2.733 RESID 22 (T): CB 68.925 68.925 70.746 -1.821 RESID 22 (T): H 8.202 8.202 8.070 0.132 RESID 23 (I): N 121.424 121.424 122.247 -0.823 RESID 23 (I): HA 3.596 3.596 3.765 -0.169 RESID 23 (I): C 176.250 176.250 177.818 -1.568 RESID 23 (I): CA 59.208 59.208 63.569 -4.361 RESID 23 (I): CB 31.692 31.692 36.907 -5.215 RESID 23 (I): H 8.450 8.450 8.709 -0.259 RESID 24 (E): N 120.359 120.359 120.765 -0.406 RESID 24 (E): HA 3.814 3.814 3.955 -0.141 RESID 24 (E): C 175.008 175.008 179.154 -4.146 RESID 24 (E): CA 56.671 56.671 60.325 -3.654 RESID 24 (E): CB 25.586 25.586 29.064 -3.478 RESID 24 (E): H 8.802 8.802 8.786 0.016 RESID 25 (N): N 119.035 119.035 117.767 1.268 RESID 25 (N): HA 4.393 4.393 4.531 -0.138 RESID 25 (N): C 175.438 175.438 177.359 -1.921 RESID 25 (N): CA 53.655 53.655 55.861 -2.206 RESID 25 (N): CB 36.269 36.269 38.368 -2.099 RESID 25 (N): H 7.928 7.928 7.783 0.145 RESID 26 (A): N 122.272 122.272 123.255 -0.983 RESID 26 (A): HA 3.811 3.811 4.006 -0.195 RESID 26 (A): C 176.256 176.256 179.779 -3.523 RESID 26 (A): CA 53.046 53.046 55.444 -2.398 RESID 26 (A): CB 13.254 13.254 18.337 -5.083 RESID 26 (A): H 7.949 7.949 7.481 0.468 RESID 27 (K): N 117.069 117.069 118.924 -1.855 RESID 27 (K): H 8.469 8.469 8.386 0.083 RESID 28 (A): HA 4.069 4.069 4.071 -0.002 RESID 28 (A): C 177.699 177.699 179.415 -1.716 RESID 28 (A): CA 52.567 52.567 55.170 -2.603 RESID 28 (A): CB 14.953 14.953 18.333 -3.380 RESID 29 (K): N 119.644 119.644 119.563 0.081 RESID 29 (K): HA 4.101 4.101 3.973 0.129 RESID 29 (K): C 177.487 177.487 179.140 -1.653 RESID 29 (K): CA 56.825 56.825 59.549 -2.724 RESID 29 (K): CB 30.222 30.222 32.466 -2.244 RESID 29 (K): H 7.726 7.726 8.128 -0.402 RESID 30 (I): N 121.905 121.905 120.033 1.872 RESID 30 (I): HA 4.182 4.182 3.653 0.529 RESID 30 (I): C 175.724 175.724 177.783 -2.059 RESID 30 (I): CA 63.545 63.545 65.140 -1.595 RESID 30 (I): CB 34.205 34.205 37.826 -3.621 RESID 30 (I): H 8.206 8.206 8.373 -0.167 RESID 31 (Q): N 123.624 123.624 121.301 2.323 RESID 31 (Q): HA 3.736 3.736 4.214 -0.478 RESID 31 (Q): C 176.118 176.118 178.539 -2.421 RESID 31 (Q): CA 57.098 57.098 59.203 -2.105 RESID 31 (Q): CB 25.550 25.550 28.332 -2.782 RESID 31 (Q): H 8.597 8.597 8.064 0.533 RESID 32 (D): N 118.441 118.441 118.419 0.022 RESID 32 (D): HA 4.314 4.314 4.505 -0.191 RESID 32 (D): C 173.568 173.568 177.915 -4.347 RESID 32 (D): CA 53.364 53.364 56.180 -2.816 RESID 32 (D): CB 35.153 35.153 40.872 -5.719 RESID 32 (D): H 7.994 7.994 8.191 -0.197 RESID 33 (K): N 115.568 115.568 118.843 -3.275 RESID 33 (K): HA 4.295 4.295 4.307 -0.012 RESID 33 (K): C 174.935 174.935 178.030 -3.095 RESID 33 (K): CA 55.431 55.431 57.730 -2.299 RESID 33 (K): CB 31.813 31.813 33.633 -1.819 RESID 33 (K): H 7.383 7.383 7.589 -0.206 RESID 34 (E): N 113.069 113.069 116.063 -2.994 RESID 34 (E): HA 4.619 4.619 4.435 0.184 RESID 34 (E): C 174.551 174.551 177.491 -2.940 RESID 34 (E): CA 52.222 52.222 56.105 -3.884 RESID 34 (E): CB 28.913 28.913 30.198 -1.285 RESID 34 (E): H 8.697 8.697 8.429 0.268 RESID 35 (G): N 108.734 108.734 107.876 0.858 RESID 35 (G): C 170.888 170.888 174.527 -3.639 RESID 35 (G): H 8.564 8.564 8.251 0.313 RESID 36 (I): N 116.747 116.747 122.884 -6.137 RESID 36 (I): H 6.763 6.763 7.712 -0.949 RESID 38 (P): HA 3.992 3.992 4.291 -0.299 RESID 38 (P): C 175.657 175.657 177.876 -2.219 RESID 38 (P): CA 63.734 63.734 65.389 -1.655 RESID 38 (P): CB 30.159 30.159 32.027 -1.868 RESID 39 (D): N 113.150 113.150 116.508 -3.358 RESID 39 (D): HA 4.405 4.405 4.414 -0.009 RESID 39 (D): C 173.637 173.637 177.086 -3.449 RESID 39 (D): CA 51.963 51.963 56.063 -4.100 RESID 39 (D): CB 34.299 34.299 39.278 -4.979 RESID 39 (D): H 8.758 8.758 8.962 -0.204 RESID 40 (Q): N 118.365 118.365 117.526 0.839 RESID 40 (Q): HA 4.401 4.401 4.475 -0.074 RESID 40 (Q): C 172.173 172.173 174.480 -2.307 RESID 40 (Q): CA 52.926 52.926 55.663 -2.737 RESID 40 (Q): CB 27.423 27.423 29.634 -2.211 RESID 40 (Q): H 7.949 7.949 7.535 0.414 RESID 41 (Q): N 117.813 117.813 119.622 -1.809 RESID 41 (Q): C 172.785 172.785 174.716 -1.931 RESID 41 (Q): H 7.490 7.490 7.774 -0.284 RESID 42 (R): N 115.761 115.761 123.703 -7.942 RESID 42 (R): HA 4.427 4.427 4.648 -0.221 RESID 42 (R): C 171.412 171.412 174.171 -2.759 RESID 42 (R): CA 52.312 52.312 54.893 -2.581 RESID 42 (R): CB 28.635 28.635 32.760 -4.125 RESID 42 (R): H 8.631 8.631 8.237 0.394 RESID 43 (L): N 124.185 124.185 126.846 -2.661 RESID 43 (L): HA 5.294 5.294 5.138 0.156 RESID 43 (L): C 172.374 172.374 176.482 -4.108 RESID 43 (L): CA 50.854 50.854 53.950 -3.096 RESID 43 (L): CB 43.114 43.114 42.692 0.422 RESID 43 (L): H 8.673 8.673 8.651 0.022 RESID 44 (I): N 122.386 122.386 124.598 -2.212 RESID 44 (I): HA 4.919 4.919 4.638 0.281 RESID 44 (I): C 173.248 173.248 174.140 -0.892 RESID 44 (I): CA 56.427 56.427 60.351 -3.924 RESID 44 (I): CB 39.130 39.130 42.481 -3.351 RESID 44 (I): H 8.970 8.970 9.033 -0.063 RESID 45 (F): N 125.287 125.287 121.643 3.644 RESID 45 (F): HA 4.955 4.955 4.988 -0.033 RESID 45 (F): C 171.645 171.645 174.518 -2.873 RESID 45 (F): CA 54.395 54.395 56.901 -2.506 RESID 45 (F): CB 41.282 41.282 42.029 -0.747 RESID 45 (F): H 8.658 8.658 8.453 0.205 RESID 46 (A): N 100.596 100.596 123.958 -23.362 RESID 46 (A): HA 3.626 3.626 4.057 -0.431 RESID 46 (A): C 174.527 174.527 176.569 -2.042 RESID 46 (A): CA 49.877 49.877 51.887 -2.010 RESID 46 (A): CB 13.867 13.867 16.365 -2.498 RESID 46 (A): H 8.687 8.687 6.656 2.031 RESID 47 (G): N 102.825 102.825 105.927 -3.102 RESID 47 (G): C 171.138 171.138 175.343 -4.205 RESID 47 (G): CA 42.658 42.658 44.940 -2.282 RESID 47 (G): H 8.193 8.193 8.183 0.010 RESID 48 (K): N 121.451 121.451 120.481 0.970 RESID 48 (K): HA 4.542 4.542 4.048 0.494 RESID 48 (K): C 171.954 171.954 177.179 -5.225 RESID 48 (K): CA 51.653 51.653 57.782 -6.129 RESID 48 (K): CB 31.761 31.761 31.850 -0.089 RESID 48 (K): H 7.888 7.888 7.583 0.305 RESID 49 (Q): N 121.884 121.884 118.222 3.662 RESID 49 (Q): HA 4.418 4.418 4.112 0.306 RESID 49 (Q): C 173.073 173.073 175.594 -2.521 RESID 49 (Q): CA 52.999 52.999 56.547 -3.548 RESID 49 (Q): CB 26.041 26.041 28.188 -2.147 RESID 49 (Q): H 8.521 8.521 8.109 0.412 RESID 50 (L): N 125.208 125.208 120.107 5.101 RESID 50 (L): HA 3.946 3.946 4.393 -0.447 RESID 50 (L): C 173.823 173.823 176.520 -2.697 RESID 50 (L): CA 51.582 51.582 54.103 -2.521 RESID 50 (L): CB 38.906 38.906 42.700 -3.794 RESID 50 (L): H 8.427 8.427 7.135 1.292 RESID 51 (E): N 122.400 122.400 120.530 1.870 RESID 51 (E): HA 4.424 4.424 4.360 0.064 RESID 51 (E): C 173.730 173.730 177.344 -3.614 RESID 51 (E): CA 52.821 52.821 55.420 -2.599 RESID 51 (E): CB 27.076 27.076 30.786 -3.710 RESID 51 (E): H 8.333 8.333 8.256 0.077 RESID 52 (D): N 119.615 119.615 122.350 -2.735 RESID 52 (D): HA 4.259 4.259 4.372 -0.113 RESID 52 (D): C 173.507 173.507 177.589 -4.082 RESID 52 (D): CA 53.536 53.536 56.587 -3.051 RESID 52 (D): CB 36.441 36.441 40.545 -4.104 RESID 52 (D): H 8.490 8.490 8.833 -0.343 RESID 53 (G): N 104.158 104.158 107.835 -3.677 RESID 53 (G): C 172.296 172.296 174.864 -2.568 RESID 53 (G): CA 42.633 42.633 45.517 -2.884 RESID 53 (G): H 8.622 8.622 8.092 0.530 RESID 54 (R): N 119.010 119.010 120.625 -1.615 RESID 54 (R): HA 4.468 4.468 4.583 -0.115 RESID 54 (R): C 172.237 172.237 175.183 -2.946 RESID 54 (R): CA 51.747 51.747 55.269 -3.522 RESID 54 (R): CB 29.572 29.572 31.823 -2.251 RESID 54 (R): H 7.397 7.397 7.850 -0.453 RESID 55 (T): N 106.762 106.762 111.427 -4.665 RESID 55 (T): HA 4.545 4.545 4.624 -0.079 RESID 55 (T): C 173.492 173.492 175.514 -2.022 RESID 55 (T): CA 57.122 57.122 60.229 -3.107 RESID 55 (T): CB 69.087 69.087 70.793 -1.706 RESID 55 (T): H 7.536 7.536 8.111 -0.575 RESID 56 (L): N 119.096 119.096 120.348 -1.252 RESID 56 (L): HA 3.962 3.962 4.190 -0.228 RESID 56 (L): C 178.169 178.169 179.228 -1.059 RESID 56 (L): CA 56.276 56.276 57.186 -0.910 RESID 56 (L): CB 37.245 37.245 41.593 -4.348 RESID 56 (L): H 8.258 8.258 8.329 -0.071 RESID 57 (S): N 113.389 113.389 115.604 -2.215 RESID 57 (S): HA 4.180 4.180 4.219 -0.039 RESID 57 (S): C 175.491 175.491 176.541 -1.050 RESID 57 (S): CA 57.967 57.967 61.505 -3.538 RESID 57 (S): CB 59.730 59.730 62.274 -2.544 RESID 57 (S): H 8.484 8.484 8.350 0.134 RESID 58 (D): N 122.795 122.795 121.664 1.131 RESID 58 (D): HA 4.274 4.274 4.501 -0.227 RESID 58 (D): C 173.529 173.529 177.265 -3.736 RESID 58 (D): CA 52.819 52.819 56.429 -3.610 RESID 58 (D): CB 34.660 34.660 40.609 -5.949 RESID 58 (D): H 7.893 7.893 7.830 0.063 RESID 59 (Y): N 116.135 116.135 117.831 -1.696 RESID 59 (Y): HA 4.623 4.623 4.521 0.102 RESID 59 (Y): C 171.756 171.756 174.878 -3.122 RESID 59 (Y): CA 55.546 55.546 59.139 -3.593 RESID 59 (Y): CB 37.146 37.146 38.967 -1.821 RESID 59 (Y): H 7.243 7.243 7.573 -0.330 RESID 60 (N): N 115.660 115.660 116.505 -0.845 RESID 60 (N): HA 4.281 4.281 4.363 -0.082 RESID 60 (N): C 171.419 171.419 174.842 -3.423 RESID 60 (N): CA 51.470 51.470 54.167 -2.697 RESID 60 (N): CB 34.647 34.647 36.062 -1.415 RESID 60 (N): H 8.108 8.108 8.272 -0.164 RESID 61 (I): N 118.591 118.591 119.977 -1.386 RESID 61 (I): HA 3.259 3.259 3.694 -0.435 RESID 61 (I): C 171.673 171.673 175.148 -3.475 RESID 61 (I): CA 59.737 59.737 63.061 -3.324 RESID 61 (I): CB 34.117 34.117 37.199 -3.082 RESID 61 (I): H 7.031 7.031 8.115 -1.084 RESID 62 (Q): N 125.176 125.176 126.970 -1.794 RESID 62 (Q): HA 4.468 4.468 4.473 -0.005 RESID 62 (Q): C 172.907 172.907 174.809 -1.902 RESID 62 (Q): CA 50.947 50.947 54.519 -3.572 RESID 62 (Q): CB 29.300 29.300 30.524 -1.224 RESID 62 (Q): H 7.645 7.645 8.347 -0.702 RESID 63 (K): N 120.040 120.040 118.584 1.456 RESID 63 (K): HA 3.910 3.910 3.971 -0.061 RESID 63 (K): C 173.589 173.589 176.819 -3.230 RESID 63 (K): CA 55.292 55.292 56.837 -1.545 RESID 63 (K): CB 29.920 29.920 32.589 -2.669 RESID 63 (K): H 8.416 8.416 8.196 0.220 RESID 64 (E): N 113.699 113.699 115.264 -1.565 RESID 64 (E): HA 3.516 3.516 4.222 -0.706 RESID 64 (E): C 172.267 172.267 175.550 -3.283 RESID 64 (E): CA 54.715 54.715 57.699 -2.984 RESID 64 (E): CB 22.801 22.801 28.396 -5.595 RESID 64 (E): H 9.180 9.180 8.657 0.523 RESID 65 (S): N 115.564 115.564 113.970 1.594 RESID 65 (S): HA 4.531 4.531 4.737 -0.206 RESID 65 (S): C 169.375 169.375 174.443 -5.068 RESID 65 (S): CA 58.422 58.422 58.213 0.209 RESID 65 (S): CB 62.153 62.153 64.666 -2.513 RESID 65 (S): H 7.818 7.818 7.753 0.065 RESID 66 (T): N 117.311 117.311 123.393 -6.082 RESID 66 (T): HA 5.106 5.106 4.761 0.345 RESID 66 (T): C 171.057 171.057 174.180 -3.123 RESID 66 (T): CA 59.814 59.814 63.260 -3.446 RESID 66 (T): CB 67.491 67.491 69.048 -1.557 RESID 66 (T): H 8.704 8.704 8.902 -0.198 RESID 67 (L): N 127.157 127.157 129.471 -2.314 RESID 67 (L): HA 4.951 4.951 4.714 0.237 RESID 67 (L): C 173.090 173.090 175.738 -2.648 RESID 67 (L): CA 51.708 51.708 54.191 -2.483 RESID 67 (L): CB 41.391 41.391 44.478 -3.087 RESID 67 (L): H 9.318 9.318 9.121 0.197 RESID 68 (H): N 118.227 118.227 120.350 -2.123 RESID 68 (H): HA 5.170 5.170 5.227 -0.057 RESID 68 (H): C 170.031 170.031 174.264 -4.233 RESID 68 (H): CA 52.064 52.064 55.771 -3.707 RESID 68 (H): CB 27.536 27.536 31.270 -3.734 RESID 68 (H): H 9.141 9.141 8.953 0.188 RESID 69 (L): N 124.847 124.847 126.337 -1.490 RESID 69 (L): HA 5.108 5.108 5.438 -0.330 RESID 69 (L): C 172.304 172.304 174.253 -1.949 RESID 69 (L): CA 51.646 51.646 53.379 -1.733 RESID 69 (L): CB 41.603 41.603 44.833 -3.230 RESID 69 (L): H 8.332 8.332 9.217 -0.885 RESID 70 (V): N 128.173 128.173 125.966 2.207 RESID 70 (V): HA 4.450 4.450 4.500 -0.050 RESID 70 (V): C 177.746 177.746 174.564 3.182 RESID 70 (V): CA 58.395 58.395 59.363 -0.968 RESID 70 (V): CB 31.198 31.198 34.687 -3.489 RESID 70 (V): H 9.159 9.159 8.767 0.392 RESID 71 (L): N 124.557 124.557 123.598 0.959 RESID 71 (L): HA 4.922 4.922 5.081 -0.159 RESID 71 (L): C 174.917 174.917 177.152 -2.235 RESID 71 (L): CA 51.830 51.830 53.375 -1.545 RESID 71 (L): CB 39.997 39.997 43.403 -3.406 RESID 71 (L): H 8.273 8.273 8.345 -0.072 RESID 72 (R): N 123.440 123.440 123.255 0.185 RESID 72 (R): HA 4.249 4.249 4.567 -0.318 RESID 72 (R): C 172.657 172.657 175.035 -2.378 RESID 72 (R): CA 52.746 52.746 55.260 -2.514 RESID 72 (R): CB 28.058 28.058 29.864 -1.806 RESID 72 (R): H 8.532 8.532 8.337 0.195 RESID 73 (L): N 124.189 124.189 125.927 -1.738 RESID 73 (L): HA 4.271 4.271 4.534 -0.263 RESID 73 (L): C 174.691 174.691 175.754 -1.063 RESID 73 (L): CA 52.361 52.361 55.164 -2.804 RESID 73 (L): CB 39.708 39.708 44.613 -4.905 RESID 73 (L): H 8.289 8.289 8.466 -0.177 RESID 74 (R): N 121.162 121.162 123.862 -2.700 RESID 74 (R): HA 4.247 4.247 4.731 -0.484 RESID 74 (R): C 173.901 173.901 176.430 -2.529 RESID 74 (R): CA 53.625 53.625 55.727 -2.102 RESID 74 (R): CB 28.134 28.134 30.988 -2.854 RESID 74 (R): H 8.268 8.268 8.640 -0.372 RESID 75 (G): N 110.230 110.230 112.131 -1.901 RESID 75 (G): C 171.504 171.504 173.865 -2.361 RESID 75 (G): CA 42.404 42.404 44.724 -2.320 RESID 75 (G): H 8.367 8.367 8.705 -0.338 N HA C CA CB H RESID 3 (I): 1.372 -0.176 -3.617 -3.111 -2.293 -0.265 RESID 4 (F): 0.255 0.030 -2.573 -3.185 -4.060 0.225 RESID 5 (V): -1.836 -0.090 -2.511 -3.448 -1.944 -0.047 RESID 6 (K): -1.544 0.327 -1.478 -2.715 -2.515 -0.555 RESID 7 (T): -0.308 -0.350 -2.484 -1.757 -3.846 0.577 RESID 8 (L): 1.587 -0.036 -0.643 -1.594 -2.619 0.706 RESID 9 (T): -2.033 0.134 -2.690 -2.323 -1.934 0.013 RESID 10 (G): -2.514 ----- -1.765 -2.839 ----- -0.162 RESID 11 (K): -2.925 -0.147 -1.662 -1.988 -4.243 -0.517 RESID 12 (T): -0.183 0.459 -3.006 -3.270 -1.433 0.430 RESID 13 (I): -3.576 0.118 -3.049 -3.060 -1.302 0.133 RESID 14 (T): -2.359 -0.111 -2.934 -2.562 -2.063 0.145 RESID 15 (L): -3.262 0.024 -2.615 -3.325 -1.641 0.569 RESID 16 (E): -0.497 0.086 -2.331 -3.513 -5.565 -0.174 RESID 17 (V): -4.691 0.222 -2.752 -3.976 -1.326 0.818 RESID 18 (E): -2.192 ----- ----- ----- ----- -0.827 RESID 19 (P): ----- -0.391 -3.571 -1.281 -2.942 ----- RESID 20 (S): -8.408 -0.242 -1.236 -2.724 -3.024 -0.477 RESID 21 (D): -0.530 -0.197 -2.457 -2.078 -7.263 0.234 RESID 22 (T): -2.534 0.259 -2.804 -2.733 -1.821 0.132 RESID 23 (I): -0.823 -0.169 -1.568 -4.361 -5.215 -0.259 RESID 24 (E): -0.406 -0.141 -4.146 -3.654 -3.478 0.016 RESID 25 (N): 1.268 -0.138 -1.921 -2.206 -2.099 0.145 RESID 26 (A): -0.983 -0.195 -3.523 -2.398 -5.083 0.468 RESID 27 (K): -1.855 ----- ----- ----- ----- 0.083 RESID 28 (A): ----- -0.002 -1.716 -2.603 -3.380 ----- RESID 29 (K): 0.081 0.129 -1.653 -2.724 -2.244 -0.402 RESID 30 (I): 1.872 0.529 -2.059 -1.595 -3.621 -0.167 RESID 31 (Q): 2.323 -0.478 -2.421 -2.105 -2.782 0.533 RESID 32 (D): 0.022 -0.191 -4.347 -2.816 -5.719 -0.197 RESID 33 (K): -3.275 -0.012 -3.095 -2.299 -1.819 -0.206 RESID 34 (E): -2.994 0.184 -2.940 -3.884 -1.285 0.268 RESID 35 (G): 0.858 ----- -3.639 ----- ----- 0.313 RESID 36 (I): -6.137 ----- ----- ----- ----- -0.949 RESID 38 (P): ----- -0.299 -2.219 -1.655 -1.868 ----- RESID 39 (D): -3.358 -0.009 -3.449 -4.100 -4.979 -0.204 RESID 40 (Q): 0.839 -0.074 -2.307 -2.737 -2.211 0.414 RESID 41 (Q): -1.809 ----- -1.931 ----- ----- -0.284 RESID 42 (R): -7.942 -0.221 -2.759 -2.581 -4.125 0.394 RESID 43 (L): -2.661 0.156 -4.108 -3.096 0.422 0.022 RESID 44 (I): -2.212 0.281 -0.892 -3.924 -3.351 -0.063 RESID 45 (F): 3.644 -0.033 -2.873 -2.506 -0.747 0.205 RESID 46 (A): -23.362 -0.431 -2.042 -2.010 -2.498 2.031 RESID 47 (G): -3.102 ----- -4.205 -2.282 ----- 0.010 RESID 48 (K): 0.970 0.494 -5.225 -6.129 -0.089 0.305 RESID 49 (Q): 3.662 0.306 -2.521 -3.548 -2.147 0.412 RESID 50 (L): 5.101 -0.447 -2.697 -2.521 -3.794 1.292 RESID 51 (E): 1.870 0.064 -3.614 -2.599 -3.710 0.077 RESID 52 (D): -2.735 -0.113 -4.082 -3.051 -4.104 -0.343 RESID 53 (G): -3.677 ----- -2.568 -2.884 ----- 0.530 RESID 54 (R): -1.615 -0.115 -2.946 -3.522 -2.251 -0.453 RESID 55 (T): -4.665 -0.079 -2.022 -3.107 -1.706 -0.575 RESID 56 (L): -1.252 -0.228 -1.059 -0.910 -4.348 -0.071 RESID 57 (S): -2.215 -0.039 -1.050 -3.538 -2.544 0.134 RESID 58 (D): 1.131 -0.227 -3.736 -3.610 -5.949 0.063 RESID 59 (Y): -1.696 0.102 -3.122 -3.593 -1.821 -0.330 RESID 60 (N): -0.845 -0.082 -3.423 -2.697 -1.415 -0.164 RESID 61 (I): -1.386 -0.435 -3.475 -3.324 -3.082 -1.084 RESID 62 (Q): -1.794 -0.005 -1.902 -3.572 -1.224 -0.702 RESID 63 (K): 1.456 -0.061 -3.230 -1.545 -2.669 0.220 RESID 64 (E): -1.565 -0.706 -3.283 -2.984 -5.595 0.523 RESID 65 (S): 1.594 -0.206 -5.068 0.209 -2.513 0.065 RESID 66 (T): -6.082 0.345 -3.123 -3.446 -1.557 -0.198 RESID 67 (L): -2.314 0.237 -2.648 -2.483 -3.087 0.197 RESID 68 (H): -2.123 -0.057 -4.233 -3.707 -3.734 0.188 RESID 69 (L): -1.490 -0.330 -1.949 -1.733 -3.230 -0.885 RESID 70 (V): 2.207 -0.050 3.182 -0.968 -3.489 0.392 RESID 71 (L): 0.959 -0.159 -2.235 -1.545 -3.406 -0.072 RESID 72 (R): 0.185 -0.318 -2.378 -2.514 -1.806 0.195 RESID 73 (L): -1.738 -0.263 -1.063 -2.804 -4.905 -0.177 RESID 74 (R): -2.700 -0.484 -2.529 -2.102 -2.854 -0.372 RESID 75 (G): -1.901 ----- -2.361 -2.320 ----- -0.338 DATA CS_STAT_INFO N RMS: 3.956 ppm Count: 70 Average Difference: 1.494 +/- 3.689 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 71 Average Difference: 0.044 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 2.860 ppm Count: 70 Average Difference: 2.605 +/- 1.189 ppm DATA CS_STAT_INFO CA RMS: 2.887 ppm Count: 68 Average Difference: 2.731 +/- 0.944 ppm DATA CS_STAT_INFO CB RMS: 3.313 ppm Count: 64 Average Difference: 2.963 +/- 1.494 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 70 Average Difference: -0.035 +/- 0.495 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 124.960 124.960 121.897 3.063 RESID 2 (Q): HA 5.089 5.089 5.184 -0.095 RESID 2 (Q): C 172.479 172.479 174.465 -1.986 RESID 2 (Q): CA 52.320 52.320 53.861 -1.541 RESID 2 (Q): CB 28.181 28.181 31.806 -3.625 RESID 2 (Q): H 8.807 8.807 8.252 0.555 RESID 3 (I): N 116.556 116.556 114.176 2.380 RESID 3 (I): HA 4.178 4.178 4.359 -0.181 RESID 3 (I): C 169.813 169.813 173.624 -3.811 RESID 3 (I): CA 56.621 56.621 59.927 -3.306 RESID 3 (I): CB 39.105 39.105 41.949 -2.844 RESID 3 (I): H 8.237 8.237 8.802 -0.565 RESID 4 (F): N 118.417 118.417 121.189 -2.772 RESID 4 (F): HA 5.499 5.499 5.488 0.011 RESID 4 (F): C 172.505 172.505 175.253 -2.748 RESID 4 (F): CA 52.824 52.824 55.971 -3.147 RESID 4 (F): CB 38.890 38.890 42.116 -3.226 RESID 4 (F): H 8.675 8.675 8.691 -0.016 RESID 5 (V): N 120.755 120.755 123.198 -2.443 RESID 5 (V): HA 4.587 4.587 4.696 -0.109 RESID 5 (V): C 172.070 172.070 174.613 -2.543 RESID 5 (V): CA 58.120 58.120 61.451 -3.331 RESID 5 (V): CB 32.048 32.048 33.450 -1.402 RESID 5 (V): H 9.190 9.190 9.374 -0.184 RESID 6 (K): N 127.964 127.964 129.831 -1.867 RESID 6 (K): HA 5.238 5.238 4.643 0.595 RESID 6 (K): C 174.119 174.119 175.537 -1.418 RESID 6 (K): CA 51.871 51.871 54.909 -3.038 RESID 6 (K): CB 32.668 32.668 34.978 -2.310 RESID 6 (K): H 8.758 8.758 9.020 -0.262 RESID 7 (T): N 115.618 115.618 117.274 -1.656 RESID 7 (T): HA 4.912 4.912 5.026 -0.114 RESID 7 (T): C 173.994 173.994 176.367 -2.373 RESID 7 (T): CA 57.844 57.844 59.375 -1.531 RESID 7 (T): CB 68.137 68.137 71.652 -3.515 RESID 7 (T): H 8.573 8.573 8.075 0.498 RESID 8 (L): N 122.083 122.083 120.792 1.291 RESID 8 (L): HA 4.209 4.209 4.272 -0.063 RESID 8 (L): C 176.005 176.005 178.118 -2.113 RESID 8 (L): CA 55.656 55.656 57.315 -1.659 RESID 8 (L): CB 39.247 39.247 40.895 -1.648 RESID 8 (L): H 9.034 9.034 8.912 0.122 RESID 9 (T): N 105.803 105.803 108.017 -2.214 RESID 9 (T): HA 4.503 4.503 4.380 0.123 RESID 9 (T): C 172.624 172.624 176.008 -3.384 RESID 9 (T): CA 58.961 58.961 61.724 -2.763 RESID 9 (T): CB 66.541 66.541 70.020 -3.479 RESID 9 (T): H 7.582 7.582 7.626 -0.044 RESID 10 (G): N 109.254 109.254 111.558 -2.304 RESID 10 (G): C 171.405 171.405 174.807 -3.402 RESID 10 (G): CA 42.653 42.653 45.238 -2.585 RESID 10 (G): H 7.770 7.770 8.110 -0.340 RESID 11 (K): N 121.278 121.278 123.869 -2.591 RESID 11 (K): HA 4.308 4.308 4.091 0.217 RESID 11 (K): C 173.489 173.489 175.633 -2.144 RESID 11 (K): CA 53.385 53.385 56.634 -3.249 RESID 11 (K): CB 30.172 30.172 32.646 -2.474 RESID 11 (K): H 7.313 7.313 7.371 -0.058 RESID 12 (T): N 120.644 120.644 120.405 0.239 RESID 12 (T): HA 4.972 4.972 4.731 0.241 RESID 12 (T): C 171.547 171.547 174.741 -3.194 RESID 12 (T): CA 59.880 59.880 61.869 -1.989 RESID 12 (T): CB 67.386 67.386 68.812 -1.426 RESID 12 (T): H 8.659 8.659 8.135 0.524 RESID 13 (I): N 125.497 125.497 126.626 -1.129 RESID 13 (I): HA 4.538 4.538 4.554 -0.016 RESID 13 (I): C 172.300 172.300 175.570 -3.270 RESID 13 (I): CA 57.114 57.114 59.915 -2.801 RESID 13 (I): CB 38.695 38.695 40.190 -1.495 RESID 13 (I): H 9.169 9.169 9.062 0.107 RESID 14 (T): N 120.078 120.078 122.139 -2.061 RESID 14 (T): HA 4.883 4.883 5.028 -0.145 RESID 14 (T): C 170.915 170.915 173.437 -2.522 RESID 14 (T): CA 58.998 58.998 61.460 -2.462 RESID 14 (T): CB 67.221 67.221 69.566 -2.345 RESID 14 (T): H 8.596 8.596 8.499 0.097 RESID 15 (L): N 124.381 124.381 127.103 -2.722 RESID 15 (L): HA 4.756 4.756 4.746 0.010 RESID 15 (L): C 172.377 172.377 175.052 -2.675 RESID 15 (L): CA 50.001 50.001 53.173 -3.172 RESID 15 (L): CB 44.121 44.121 45.787 -1.666 RESID 15 (L): H 8.706 8.706 8.843 -0.137 RESID 16 (E): N 122.156 122.156 122.846 -0.690 RESID 16 (E): HA 4.852 4.852 4.857 -0.005 RESID 16 (E): C 172.785 172.785 175.099 -2.314 RESID 16 (E): CA 51.717 51.717 55.660 -3.943 RESID 16 (E): CB 25.232 25.232 31.412 -6.180 RESID 16 (E): H 8.259 8.259 8.595 -0.336 RESID 17 (V): N 115.706 115.706 118.207 -2.501 RESID 17 (V): HA 4.633 4.633 4.697 -0.064 RESID 17 (V): C 171.495 171.495 174.369 -2.874 RESID 17 (V): CA 55.667 55.667 59.198 -3.531 RESID 17 (V): CB 33.215 33.215 34.824 -1.609 RESID 17 (V): H 8.631 8.631 7.865 0.766 RESID 18 (E): N 117.702 117.702 121.237 -3.535 RESID 18 (E): H 7.705 7.705 8.174 -0.469 RESID 19 (P): HA 4.037 4.037 4.165 -0.128 RESID 19 (P): C 172.411 172.411 177.303 -4.892 RESID 19 (P): CA 62.565 62.565 65.479 -2.914 RESID 19 (P): CB 29.354 29.354 32.121 -2.767 RESID 20 (S): N 104.376 104.376 110.577 -6.201 RESID 20 (S): HA 4.270 4.270 4.213 0.057 RESID 20 (S): C 172.006 172.006 174.779 -2.773 RESID 20 (S): CA 54.697 54.697 59.647 -4.950 RESID 20 (S): CB 60.491 60.491 62.929 -2.438 RESID 20 (S): H 7.127 7.127 8.001 -0.874 RESID 21 (D): N 121.646 121.646 123.940 -2.294 RESID 21 (D): HA 4.714 4.714 4.719 -0.005 RESID 21 (D): C 172.786 172.786 175.477 -2.691 RESID 21 (D): CA 51.436 51.436 54.582 -3.146 RESID 21 (D): CB 36.288 36.288 41.436 -5.148 RESID 21 (D): H 7.890 7.890 7.954 -0.064 RESID 22 (T): N 109.295 109.295 109.543 -0.248 RESID 22 (T): HA 4.833 4.833 4.608 0.225 RESID 22 (T): C 173.653 173.653 176.500 -2.847 RESID 22 (T): CA 57.439 57.439 59.339 -1.900 RESID 22 (T): CB 68.925 68.925 71.542 -2.617 RESID 22 (T): H 8.202 8.202 7.762 0.440 RESID 23 (I): N 121.424 121.424 120.829 0.595 RESID 23 (I): HA 3.596 3.596 3.764 -0.168 RESID 23 (I): C 176.250 176.250 177.872 -1.622 RESID 23 (I): CA 59.208 59.208 62.524 -3.316 RESID 23 (I): CB 31.692 31.692 35.983 -4.291 RESID 23 (I): H 8.450 8.450 8.645 -0.195 RESID 24 (E): N 120.359 120.359 120.707 -0.348 RESID 24 (E): HA 3.814 3.814 3.968 -0.154 RESID 24 (E): C 175.008 175.008 178.914 -3.906 RESID 24 (E): CA 56.671 56.671 60.087 -3.416 RESID 24 (E): CB 25.586 25.586 29.331 -3.745 RESID 24 (E): H 8.802 8.802 8.038 0.764 RESID 25 (N): N 119.035 119.035 117.656 1.379 RESID 25 (N): HA 4.393 4.393 4.496 -0.103 RESID 25 (N): C 175.438 175.438 177.498 -2.060 RESID 25 (N): CA 53.655 53.655 56.117 -2.462 RESID 25 (N): CB 36.269 36.269 38.603 -2.334 RESID 25 (N): H 7.928 7.928 8.177 -0.249 RESID 26 (A): N 122.272 122.272 123.943 -1.671 RESID 26 (A): HA 3.811 3.811 3.937 -0.126 RESID 26 (A): C 176.256 176.256 179.369 -3.113 RESID 26 (A): CA 53.046 53.046 55.273 -2.227 RESID 26 (A): CB 13.254 13.254 18.354 -5.100 RESID 26 (A): H 7.949 7.949 7.527 0.422 RESID 27 (K): N 117.069 117.069 119.071 -2.002 RESID 27 (K): H 8.469 8.469 8.382 0.087 RESID 28 (A): HA 4.069 4.069 4.060 0.009 RESID 28 (A): C 177.699 177.699 179.337 -1.638 RESID 28 (A): CA 52.567 52.567 55.115 -2.548 RESID 28 (A): CB 14.953 14.953 18.485 -3.532 RESID 29 (K): N 119.644 119.644 119.195 0.449 RESID 29 (K): HA 4.101 4.101 3.991 0.110 RESID 29 (K): C 177.487 177.487 179.124 -1.637 RESID 29 (K): CA 56.825 56.825 59.604 -2.779 RESID 29 (K): CB 30.222 30.222 32.502 -2.280 RESID 29 (K): H 7.726 7.726 7.978 -0.252 RESID 30 (I): N 121.905 121.905 120.166 1.739 RESID 30 (I): HA 4.182 4.182 3.647 0.535 RESID 30 (I): C 175.724 175.724 177.498 -1.774 RESID 30 (I): CA 63.545 63.545 65.069 -1.524 RESID 30 (I): CB 34.205 34.205 37.831 -3.626 RESID 30 (I): H 8.206 8.206 8.454 -0.248 RESID 31 (Q): N 123.624 123.624 121.118 2.506 RESID 31 (Q): HA 3.736 3.736 4.120 -0.384 RESID 31 (Q): C 176.118 176.118 178.341 -2.223 RESID 31 (Q): CA 57.098 57.098 59.233 -2.135 RESID 31 (Q): CB 25.550 25.550 28.187 -2.637 RESID 31 (Q): H 8.597 8.597 7.702 0.895 RESID 32 (D): N 118.441 118.441 118.528 -0.087 RESID 32 (D): HA 4.314 4.314 4.486 -0.172 RESID 32 (D): C 173.568 173.568 177.525 -3.957 RESID 32 (D): CA 53.364 53.364 56.305 -2.941 RESID 32 (D): CB 35.153 35.153 40.757 -5.604 RESID 32 (D): H 7.994 7.994 7.704 0.290 RESID 33 (K): N 115.568 115.568 118.433 -2.865 RESID 33 (K): HA 4.295 4.295 4.279 0.016 RESID 33 (K): C 174.935 174.935 177.488 -2.553 RESID 33 (K): CA 55.431 55.431 57.925 -2.494 RESID 33 (K): CB 31.813 31.813 33.213 -1.400 RESID 33 (K): H 7.383 7.383 7.294 0.089 RESID 34 (E): N 113.069 113.069 116.389 -3.320 RESID 34 (E): HA 4.619 4.619 4.439 0.180 RESID 34 (E): C 174.551 174.551 177.172 -2.621 RESID 34 (E): CA 52.222 52.222 56.236 -4.014 RESID 34 (E): CB 28.913 28.913 30.586 -1.673 RESID 34 (E): H 8.697 8.697 8.464 0.233 RESID 35 (G): N 108.734 108.734 108.709 0.025 RESID 35 (G): C 170.888 170.888 174.450 -3.562 RESID 35 (G): H 8.564 8.564 8.113 0.451 RESID 36 (I): N 116.747 116.747 121.489 -4.742 RESID 36 (I): H 6.763 6.763 7.454 -0.691 RESID 38 (P): HA 3.992 3.992 4.277 -0.285 RESID 38 (P): C 175.657 175.657 178.080 -2.423 RESID 38 (P): CA 63.734 63.734 65.065 -1.331 RESID 38 (P): CB 30.159 30.159 32.162 -2.003 RESID 39 (D): N 113.150 113.150 117.961 -4.811 RESID 39 (D): HA 4.405 4.405 4.435 -0.030 RESID 39 (D): C 173.637 173.637 176.467 -2.830 RESID 39 (D): CA 51.963 51.963 56.228 -4.265 RESID 39 (D): CB 34.299 34.299 40.729 -6.430 RESID 39 (D): H 8.758 8.758 8.548 0.210 RESID 40 (Q): N 118.365 118.365 115.770 2.595 RESID 40 (Q): HA 4.401 4.401 4.643 -0.242 RESID 40 (Q): C 172.173 172.173 175.185 -3.012 RESID 40 (Q): CA 52.926 52.926 55.456 -2.530 RESID 40 (Q): CB 27.423 27.423 29.644 -2.221 RESID 40 (Q): H 7.949 7.949 7.423 0.526 RESID 41 (Q): N 117.813 117.813 119.988 -2.175 RESID 41 (Q): C 172.785 172.785 174.634 -1.849 RESID 41 (Q): H 7.490 7.490 7.382 0.108 RESID 42 (R): N 115.761 115.761 126.539 -10.778 RESID 42 (R): HA 4.427 4.427 4.714 -0.287 RESID 42 (R): C 171.412 171.412 173.721 -2.309 RESID 42 (R): CA 52.312 52.312 55.121 -2.809 RESID 42 (R): CB 28.635 28.635 33.828 -5.193 RESID 42 (R): H 8.631 8.631 8.968 -0.337 RESID 43 (L): N 124.185 124.185 126.764 -2.579 RESID 43 (L): HA 5.294 5.294 4.832 0.462 RESID 43 (L): C 172.374 172.374 176.242 -3.868 RESID 43 (L): CA 50.854 50.854 54.597 -3.743 RESID 43 (L): CB 43.114 43.114 43.471 -0.357 RESID 43 (L): H 8.673 8.673 8.655 0.018 RESID 44 (I): N 122.386 122.386 127.517 -5.131 RESID 44 (I): HA 4.919 4.919 4.367 0.552 RESID 44 (I): C 173.248 173.248 173.902 -0.654 RESID 44 (I): CA 56.427 56.427 60.461 -4.034 RESID 44 (I): CB 39.130 39.130 40.331 -1.201 RESID 44 (I): H 8.970 8.970 9.192 -0.222 RESID 45 (F): N 125.287 125.287 129.203 -3.916 RESID 45 (F): HA 4.955 4.955 4.820 0.135 RESID 45 (F): C 171.645 171.645 174.914 -3.269 RESID 45 (F): CA 54.395 54.395 57.115 -2.720 RESID 45 (F): CB 41.282 41.282 41.272 0.010 RESID 45 (F): H 8.658 8.658 8.644 0.014 RESID 46 (A): N 100.596 100.596 128.951 -28.355 RESID 46 (A): HA 3.626 3.626 3.575 0.051 RESID 46 (A): C 174.527 174.527 177.543 -3.016 RESID 46 (A): CA 49.877 49.877 52.774 -2.897 RESID 46 (A): CB 13.867 13.867 17.434 -3.567 RESID 46 (A): H 8.687 8.687 8.494 0.193 RESID 47 (G): N 102.825 102.825 106.434 -3.609 RESID 47 (G): C 171.138 171.138 174.534 -3.396 RESID 47 (G): CA 42.658 42.658 45.651 -2.993 RESID 47 (G): H 8.193 8.193 8.017 0.176 RESID 48 (K): N 121.451 121.451 120.430 1.021 RESID 48 (K): HA 4.542 4.542 3.930 0.612 RESID 48 (K): C 171.954 171.954 176.203 -4.249 RESID 48 (K): CA 51.653 51.653 56.652 -4.999 RESID 48 (K): CB 31.761 31.761 30.695 1.066 RESID 48 (K): H 7.888 7.888 8.125 -0.237 RESID 49 (Q): N 121.884 121.884 120.332 1.552 RESID 49 (Q): HA 4.418 4.418 4.231 0.187 RESID 49 (Q): C 173.073 173.073 177.030 -3.957 RESID 49 (Q): CA 52.999 52.999 57.513 -4.514 RESID 49 (Q): CB 26.041 26.041 29.755 -3.714 RESID 49 (Q): H 8.521 8.521 8.382 0.139 RESID 50 (L): N 125.208 125.208 122.697 2.511 RESID 50 (L): HA 3.946 3.946 4.434 -0.488 RESID 50 (L): C 173.823 173.823 175.985 -2.162 RESID 50 (L): CA 51.582 51.582 54.258 -2.676 RESID 50 (L): CB 38.906 38.906 40.682 -1.776 RESID 50 (L): H 8.427 8.427 7.937 0.490 RESID 51 (E): N 122.400 122.400 122.196 0.204 RESID 51 (E): HA 4.424 4.424 4.473 -0.049 RESID 51 (E): C 173.730 173.730 176.667 -2.937 RESID 51 (E): CA 52.821 52.821 55.814 -2.993 RESID 51 (E): CB 27.076 27.076 31.048 -3.972 RESID 51 (E): H 8.333 8.333 7.804 0.529 RESID 52 (D): N 119.615 119.615 121.705 -2.090 RESID 52 (D): HA 4.259 4.259 4.412 -0.153 RESID 52 (D): C 173.507 173.507 176.571 -3.064 RESID 52 (D): CA 53.536 53.536 55.384 -1.848 RESID 52 (D): CB 36.441 36.441 41.110 -4.669 RESID 52 (D): H 8.490 8.490 8.796 -0.306 RESID 53 (G): N 104.158 104.158 106.771 -2.613 RESID 53 (G): C 172.296 172.296 173.680 -1.384 RESID 53 (G): CA 42.633 42.633 44.666 -2.033 RESID 53 (G): H 8.622 8.622 7.808 0.814 RESID 54 (R): N 119.010 119.010 120.394 -1.384 RESID 54 (R): HA 4.468 4.468 4.603 -0.135 RESID 54 (R): C 172.237 172.237 175.424 -3.187 RESID 54 (R): CA 51.747 51.747 55.203 -3.456 RESID 54 (R): CB 29.572 29.572 31.276 -1.704 RESID 54 (R): H 7.397 7.397 7.998 -0.601 RESID 55 (T): N 106.762 106.762 113.373 -6.611 RESID 55 (T): HA 4.545 4.545 4.542 0.003 RESID 55 (T): C 173.492 173.492 175.778 -2.286 RESID 55 (T): CA 57.122 57.122 60.439 -3.317 RESID 55 (T): CB 69.087 69.087 69.856 -0.769 RESID 55 (T): H 7.536 7.536 8.119 -0.583 RESID 56 (L): N 119.096 119.096 120.894 -1.798 RESID 56 (L): HA 3.962 3.962 4.171 -0.209 RESID 56 (L): C 178.169 178.169 178.501 -0.332 RESID 56 (L): CA 56.276 56.276 57.850 -1.574 RESID 56 (L): CB 37.245 37.245 41.425 -4.180 RESID 56 (L): H 8.258 8.258 8.436 -0.178 RESID 57 (S): N 113.389 113.389 114.490 -1.101 RESID 57 (S): HA 4.180 4.180 4.205 -0.025 RESID 57 (S): C 175.491 175.491 176.255 -0.764 RESID 57 (S): CA 57.967 57.967 61.042 -3.075 RESID 57 (S): CB 59.730 59.730 61.854 -2.124 RESID 57 (S): H 8.484 8.484 8.431 0.053 RESID 58 (D): N 122.795 122.795 121.962 0.833 RESID 58 (D): HA 4.274 4.274 4.469 -0.195 RESID 58 (D): C 173.529 173.529 177.256 -3.727 RESID 58 (D): CA 52.819 52.819 56.096 -3.277 RESID 58 (D): CB 34.660 34.660 40.850 -6.190 RESID 58 (D): H 7.893 7.893 7.808 0.085 RESID 59 (Y): N 116.135 116.135 117.722 -1.587 RESID 59 (Y): HA 4.623 4.623 4.508 0.115 RESID 59 (Y): C 171.756 171.756 174.688 -2.932 RESID 59 (Y): CA 55.546 55.546 59.259 -3.713 RESID 59 (Y): CB 37.146 37.146 38.947 -1.801 RESID 59 (Y): H 7.243 7.243 7.576 -0.333 RESID 60 (N): N 115.660 115.660 115.757 -0.097 RESID 60 (N): HA 4.281 4.281 4.365 -0.084 RESID 60 (N): C 171.419 171.419 174.609 -3.190 RESID 60 (N): CA 51.470 51.470 53.952 -2.482 RESID 60 (N): CB 34.647 34.647 36.261 -1.613 RESID 60 (N): H 8.108 8.108 8.167 -0.059 RESID 61 (I): N 118.591 118.591 118.253 0.338 RESID 61 (I): HA 3.259 3.259 3.745 -0.486 RESID 61 (I): C 171.673 171.673 176.556 -4.883 RESID 61 (I): CA 59.737 59.737 62.193 -2.456 RESID 61 (I): CB 34.117 34.117 36.577 -2.460 RESID 61 (I): H 7.031 7.031 8.244 -1.213 RESID 62 (Q): N 125.176 125.176 126.116 -0.940 RESID 62 (Q): HA 4.468 4.468 4.524 -0.056 RESID 62 (Q): C 172.907 172.907 175.388 -2.481 RESID 62 (Q): CA 50.947 50.947 54.807 -3.861 RESID 62 (Q): CB 29.300 29.300 30.458 -1.158 RESID 62 (Q): H 7.645 7.645 8.467 -0.822 RESID 63 (K): N 120.040 120.040 117.851 2.189 RESID 63 (K): HA 3.910 3.910 4.352 -0.442 RESID 63 (K): C 173.589 173.589 176.614 -3.025 RESID 63 (K): CA 55.292 55.292 55.788 -0.496 RESID 63 (K): CB 29.920 29.920 33.355 -3.435 RESID 63 (K): H 8.416 8.416 8.198 0.218 RESID 64 (E): N 113.699 113.699 114.961 -1.262 RESID 64 (E): HA 3.516 3.516 4.058 -0.542 RESID 64 (E): C 172.267 172.267 176.285 -4.018 RESID 64 (E): CA 54.715 54.715 57.958 -3.243 RESID 64 (E): CB 22.801 22.801 28.569 -5.768 RESID 64 (E): H 9.180 9.180 8.738 0.442 RESID 65 (S): N 115.564 115.564 114.287 1.277 RESID 65 (S): HA 4.531 4.531 4.611 -0.080 RESID 65 (S): C 169.375 169.375 174.366 -4.991 RESID 65 (S): CA 58.422 58.422 59.125 -0.703 RESID 65 (S): CB 62.153 62.153 64.342 -2.189 RESID 65 (S): H 7.818 7.818 7.639 0.179 RESID 66 (T): N 117.311 117.311 123.078 -5.767 RESID 66 (T): HA 5.106 5.106 4.850 0.256 RESID 66 (T): C 171.057 171.057 173.939 -2.882 RESID 66 (T): CA 59.814 59.814 62.376 -2.562 RESID 66 (T): CB 67.491 67.491 69.249 -1.758 RESID 66 (T): H 8.704 8.704 8.651 0.053 RESID 67 (L): N 127.157 127.157 127.923 -0.766 RESID 67 (L): HA 4.951 4.951 4.778 0.173 RESID 67 (L): C 173.090 173.090 175.951 -2.861 RESID 67 (L): CA 51.708 51.708 53.081 -1.373 RESID 67 (L): CB 41.391 41.391 43.337 -1.946 RESID 67 (L): H 9.318 9.318 9.117 0.201 RESID 68 (H): N 118.227 118.227 119.945 -1.718 RESID 68 (H): HA 5.170 5.170 4.981 0.189 RESID 68 (H): C 170.031 170.031 174.344 -4.313 RESID 68 (H): CA 52.064 52.064 55.564 -3.500 RESID 68 (H): CB 27.536 27.536 30.433 -2.897 RESID 68 (H): H 9.141 9.141 8.677 0.464 RESID 69 (L): N 124.847 124.847 127.272 -2.425 RESID 69 (L): HA 5.108 5.108 5.027 0.081 RESID 69 (L): C 172.304 172.304 174.879 -2.575 RESID 69 (L): CA 51.646 51.646 53.772 -2.126 RESID 69 (L): CB 41.603 41.603 43.157 -1.554 RESID 69 (L): H 8.332 8.332 8.693 -0.361 RESID 70 (V): N 128.173 128.173 128.587 -0.414 RESID 70 (V): HA 4.450 4.450 4.418 0.031 RESID 70 (V): C 177.746 177.746 174.625 3.121 RESID 70 (V): CA 58.395 58.395 61.064 -2.669 RESID 70 (V): CB 31.198 31.198 34.493 -3.295 RESID 70 (V): H 9.159 9.159 9.318 -0.159 RESID 71 (L): N 124.557 124.557 125.136 -0.579 RESID 71 (L): HA 4.922 4.922 4.853 0.069 RESID 71 (L): C 174.917 174.917 176.497 -1.580 RESID 71 (L): CA 51.830 51.830 53.701 -1.871 RESID 71 (L): CB 39.997 39.997 42.605 -2.608 RESID 71 (L): H 8.273 8.273 8.371 -0.098 RESID 72 (R): N 123.440 123.440 124.185 -0.745 RESID 72 (R): HA 4.249 4.249 4.412 -0.163 RESID 72 (R): C 172.657 172.657 175.820 -3.163 RESID 72 (R): CA 52.746 52.746 55.202 -2.456 RESID 72 (R): CB 28.058 28.058 31.633 -3.575 RESID 72 (R): H 8.532 8.532 8.444 0.088 RESID 73 (L): N 124.189 124.189 121.414 2.775 RESID 73 (L): HA 4.271 4.271 3.996 0.275 RESID 73 (L): C 174.691 174.691 176.057 -1.366 RESID 73 (L): CA 52.361 52.361 55.028 -2.667 RESID 73 (L): CB 39.708 39.708 40.768 -1.060 RESID 73 (L): H 8.289 8.289 8.603 -0.314 RESID 74 (R): N 121.162 121.162 122.743 -1.581 RESID 74 (R): HA 4.247 4.247 4.216 0.031 RESID 74 (R): C 173.901 173.901 177.168 -3.267 RESID 74 (R): CA 53.625 53.625 56.738 -3.113 RESID 74 (R): CB 28.134 28.134 30.895 -2.761 RESID 74 (R): H 8.268 8.268 7.945 0.323 RESID 75 (G): N 110.230 110.230 111.854 -1.624 RESID 75 (G): C 171.504 171.504 174.679 -3.175 RESID 75 (G): CA 42.404 42.404 46.226 -3.822 RESID 75 (G): H 8.367 8.367 8.831 -0.464 N HA C CA CB H RESID 3 (I): 2.380 -0.181 -3.811 -3.306 -2.844 -0.565 RESID 4 (F): -2.772 0.011 -2.748 -3.147 -3.226 -0.016 RESID 5 (V): -2.443 -0.109 -2.543 -3.331 -1.402 -0.184 RESID 6 (K): -1.867 0.595 -1.418 -3.038 -2.310 -0.262 RESID 7 (T): -1.656 -0.114 -2.373 -1.531 -3.515 0.498 RESID 8 (L): 1.291 -0.063 -2.113 -1.659 -1.648 0.122 RESID 9 (T): -2.214 0.123 -3.384 -2.763 -3.479 -0.044 RESID 10 (G): -2.304 ----- -3.402 -2.585 ----- -0.340 RESID 11 (K): -2.591 0.217 -2.144 -3.249 -2.474 -0.058 RESID 12 (T): 0.239 0.241 -3.194 -1.989 -1.426 0.524 RESID 13 (I): -1.129 -0.016 -3.270 -2.801 -1.495 0.107 RESID 14 (T): -2.061 -0.145 -2.522 -2.462 -2.345 0.097 RESID 15 (L): -2.722 0.010 -2.675 -3.172 -1.666 -0.137 RESID 16 (E): -0.690 -0.005 -2.314 -3.943 -6.180 -0.336 RESID 17 (V): -2.501 -0.064 -2.874 -3.531 -1.609 0.766 RESID 18 (E): -3.535 ----- ----- ----- ----- -0.469 RESID 19 (P): ----- -0.128 -4.892 -2.914 -2.767 ----- RESID 20 (S): -6.201 0.057 -2.773 -4.950 -2.438 -0.874 RESID 21 (D): -2.294 -0.005 -2.691 -3.146 -5.148 -0.064 RESID 22 (T): -0.248 0.225 -2.847 -1.900 -2.617 0.440 RESID 23 (I): 0.595 -0.168 -1.622 -3.316 -4.291 -0.195 RESID 24 (E): -0.348 -0.154 -3.906 -3.416 -3.745 0.764 RESID 25 (N): 1.379 -0.103 -2.060 -2.462 -2.334 -0.249 RESID 26 (A): -1.671 -0.126 -3.113 -2.227 -5.100 0.422 RESID 27 (K): -2.002 ----- ----- ----- ----- 0.087 RESID 28 (A): ----- 0.009 -1.638 -2.548 -3.532 ----- RESID 29 (K): 0.449 0.110 -1.637 -2.779 -2.280 -0.252 RESID 30 (I): 1.739 0.535 -1.774 -1.524 -3.626 -0.248 RESID 31 (Q): 2.506 -0.384 -2.223 -2.135 -2.637 0.895 RESID 32 (D): -0.087 -0.172 -3.957 -2.941 -5.604 0.290 RESID 33 (K): -2.865 0.016 -2.553 -2.494 -1.400 0.089 RESID 34 (E): -3.320 0.180 -2.621 -4.014 -1.673 0.233 RESID 35 (G): 0.025 ----- -3.562 ----- ----- 0.451 RESID 36 (I): -4.742 ----- ----- ----- ----- -0.691 RESID 38 (P): ----- -0.285 -2.423 -1.331 -2.003 ----- RESID 39 (D): -4.811 -0.030 -2.830 -4.265 -6.430 0.210 RESID 40 (Q): 2.595 -0.242 -3.012 -2.530 -2.221 0.526 RESID 41 (Q): -2.175 ----- -1.849 ----- ----- 0.108 RESID 42 (R): -10.778 -0.287 -2.309 -2.809 -5.193 -0.337 RESID 43 (L): -2.579 0.462 -3.868 -3.743 -0.357 0.018 RESID 44 (I): -5.131 0.552 -0.654 -4.034 -1.201 -0.222 RESID 45 (F): -3.916 0.135 -3.269 -2.720 0.010 0.014 RESID 46 (A): -28.355 0.051 -3.016 -2.897 -3.567 0.193 RESID 47 (G): -3.609 ----- -3.396 -2.993 ----- 0.176 RESID 48 (K): 1.021 0.612 -4.249 -4.999 1.066 -0.237 RESID 49 (Q): 1.552 0.187 -3.957 -4.514 -3.714 0.139 RESID 50 (L): 2.511 -0.488 -2.162 -2.676 -1.776 0.490 RESID 51 (E): 0.204 -0.049 -2.937 -2.993 -3.972 0.529 RESID 52 (D): -2.090 -0.153 -3.064 -1.848 -4.669 -0.306 RESID 53 (G): -2.613 ----- -1.384 -2.033 ----- 0.814 RESID 54 (R): -1.384 -0.135 -3.187 -3.456 -1.704 -0.601 RESID 55 (T): -6.611 0.003 -2.286 -3.317 -0.769 -0.583 RESID 56 (L): -1.798 -0.209 -0.332 -1.574 -4.180 -0.178 RESID 57 (S): -1.101 -0.025 -0.764 -3.075 -2.124 0.053 RESID 58 (D): 0.833 -0.195 -3.727 -3.277 -6.190 0.085 RESID 59 (Y): -1.587 0.115 -2.932 -3.713 -1.801 -0.333 RESID 60 (N): -0.097 -0.084 -3.190 -2.482 -1.613 -0.059 RESID 61 (I): 0.338 -0.486 -4.883 -2.456 -2.460 -1.213 RESID 62 (Q): -0.940 -0.056 -2.481 -3.861 -1.158 -0.822 RESID 63 (K): 2.189 -0.442 -3.025 -0.496 -3.435 0.218 RESID 64 (E): -1.262 -0.542 -4.018 -3.243 -5.768 0.442 RESID 65 (S): 1.277 -0.080 -4.991 -0.703 -2.189 0.179 RESID 66 (T): -5.767 0.256 -2.882 -2.562 -1.758 0.053 RESID 67 (L): -0.766 0.173 -2.861 -1.373 -1.946 0.201 RESID 68 (H): -1.718 0.189 -4.313 -3.500 -2.897 0.464 RESID 69 (L): -2.425 0.081 -2.575 -2.126 -1.554 -0.361 RESID 70 (V): -0.414 0.031 3.121 -2.669 -3.295 -0.159 RESID 71 (L): -0.579 0.069 -1.580 -1.871 -2.608 -0.098 RESID 72 (R): -0.745 -0.163 -3.163 -2.456 -3.575 0.088 RESID 73 (L): 2.775 0.275 -1.366 -2.667 -1.060 -0.314 RESID 74 (R): -1.581 0.031 -3.267 -3.113 -2.761 0.323 RESID 75 (G): -1.624 ----- -3.175 -3.822 ----- -0.464 DATA CS_STAT_INFO N RMS: 4.385 ppm Count: 70 Average Difference: 1.711 +/- 4.067 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 71 Average Difference: -0.023 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 2.943 ppm Count: 70 Average Difference: 2.699 +/- 1.184 ppm DATA CS_STAT_INFO CA RMS: 2.948 ppm Count: 68 Average Difference: 2.809 +/- 0.902 ppm DATA CS_STAT_INFO CB RMS: 3.166 ppm Count: 64 Average Difference: 2.770 +/- 1.544 ppm DATA CS_STAT_INFO HN RMS: 0.414 ppm Count: 70 Average Difference: -0.006 +/- 0.417 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 124.960 124.960 117.321 7.639 RESID 2 (Q): HA 5.089 5.089 3.984 1.105 RESID 2 (Q): C 172.479 172.479 174.433 -1.954 RESID 2 (Q): CA 52.320 52.320 56.772 -4.452 RESID 2 (Q): CB 28.181 28.181 27.047 1.135 RESID 2 (Q): H 8.807 8.807 8.501 0.306 RESID 3 (I): N 116.556 116.556 114.780 1.776 RESID 3 (I): HA 4.178 4.178 4.521 -0.343 RESID 3 (I): C 169.813 169.813 173.870 -4.057 RESID 3 (I): CA 56.621 56.621 59.128 -2.507 RESID 3 (I): CB 39.105 39.105 41.560 -2.455 RESID 3 (I): H 8.237 8.237 8.558 -0.321 RESID 4 (F): N 118.417 118.417 121.141 -2.724 RESID 4 (F): HA 5.499 5.499 5.576 -0.077 RESID 4 (F): C 172.505 172.505 175.331 -2.826 RESID 4 (F): CA 52.824 52.824 56.278 -3.454 RESID 4 (F): CB 38.890 38.890 42.108 -3.218 RESID 4 (F): H 8.675 8.675 8.744 -0.069 RESID 5 (V): N 120.755 120.755 122.546 -1.791 RESID 5 (V): HA 4.587 4.587 4.700 -0.113 RESID 5 (V): C 172.070 172.070 174.506 -2.436 RESID 5 (V): CA 58.120 58.120 60.458 -2.338 RESID 5 (V): CB 32.048 32.048 34.087 -2.039 RESID 5 (V): H 9.190 9.190 9.197 -0.007 RESID 6 (K): N 127.964 127.964 128.763 -0.799 RESID 6 (K): HA 5.238 5.238 4.716 0.522 RESID 6 (K): C 174.119 174.119 175.719 -1.600 RESID 6 (K): CA 51.871 51.871 55.041 -3.170 RESID 6 (K): CB 32.668 32.668 35.143 -2.475 RESID 6 (K): H 8.758 8.758 9.148 -0.390 RESID 7 (T): N 115.618 115.618 117.624 -2.006 RESID 7 (T): HA 4.912 4.912 4.744 0.168 RESID 7 (T): C 173.994 173.994 176.152 -2.158 RESID 7 (T): CA 57.844 57.844 59.567 -1.723 RESID 7 (T): CB 68.137 68.137 71.136 -2.999 RESID 7 (T): H 8.573 8.573 7.926 0.647 RESID 8 (L): N 122.083 122.083 119.675 2.408 RESID 8 (L): HA 4.209 4.209 4.530 -0.321 RESID 8 (L): C 176.005 176.005 177.970 -1.965 RESID 8 (L): CA 55.656 55.656 56.159 -0.503 RESID 8 (L): CB 39.247 39.247 41.839 -2.592 RESID 8 (L): H 9.034 9.034 8.610 0.424 RESID 9 (T): N 105.803 105.803 109.572 -3.769 RESID 9 (T): HA 4.503 4.503 4.381 0.122 RESID 9 (T): C 172.624 172.624 175.583 -2.959 RESID 9 (T): CA 58.961 58.961 62.080 -3.119 RESID 9 (T): CB 66.541 66.541 69.877 -3.336 RESID 9 (T): H 7.582 7.582 7.687 -0.105 RESID 10 (G): N 109.254 109.254 110.225 -0.971 RESID 10 (G): C 171.405 171.405 173.683 -2.278 RESID 10 (G): CA 42.653 42.653 44.970 -2.317 RESID 10 (G): H 7.770 7.770 7.496 0.274 RESID 11 (K): N 121.278 121.278 123.622 -2.344 RESID 11 (K): HA 4.308 4.308 4.225 0.083 RESID 11 (K): C 173.489 173.489 175.595 -2.106 RESID 11 (K): CA 53.385 53.385 56.791 -3.406 RESID 11 (K): CB 30.172 30.172 33.116 -2.944 RESID 11 (K): H 7.313 7.313 7.563 -0.250 RESID 12 (T): N 120.644 120.644 121.769 -1.125 RESID 12 (T): HA 4.972 4.972 5.108 -0.136 RESID 12 (T): C 171.547 171.547 174.913 -3.366 RESID 12 (T): CA 59.880 59.880 62.221 -2.341 RESID 12 (T): CB 67.386 67.386 69.622 -2.236 RESID 12 (T): H 8.659 8.659 8.343 0.316 RESID 13 (I): N 125.497 125.497 126.376 -0.879 RESID 13 (I): HA 4.538 4.538 4.599 -0.061 RESID 13 (I): C 172.300 172.300 175.625 -3.325 RESID 13 (I): CA 57.114 57.114 59.647 -2.533 RESID 13 (I): CB 38.695 38.695 40.292 -1.597 RESID 13 (I): H 9.169 9.169 8.886 0.283 RESID 14 (T): N 120.078 120.078 121.286 -1.208 RESID 14 (T): HA 4.883 4.883 4.910 -0.027 RESID 14 (T): C 170.915 170.915 173.688 -2.773 RESID 14 (T): CA 58.998 58.998 61.718 -2.720 RESID 14 (T): CB 67.221 67.221 69.792 -2.571 RESID 14 (T): H 8.596 8.596 8.394 0.202 RESID 15 (L): N 124.381 124.381 129.705 -5.324 RESID 15 (L): HA 4.756 4.756 4.661 0.095 RESID 15 (L): C 172.377 172.377 174.990 -2.613 RESID 15 (L): CA 50.001 50.001 53.742 -3.741 RESID 15 (L): CB 44.121 44.121 45.715 -1.594 RESID 15 (L): H 8.706 8.706 9.049 -0.343 RESID 16 (E): N 122.156 122.156 123.959 -1.803 RESID 16 (E): HA 4.852 4.852 4.754 0.098 RESID 16 (E): C 172.785 172.785 175.307 -2.522 RESID 16 (E): CA 51.717 51.717 55.737 -4.020 RESID 16 (E): CB 25.232 25.232 30.725 -5.493 RESID 16 (E): H 8.259 8.259 8.658 -0.399 RESID 17 (V): N 115.706 115.706 118.699 -2.993 RESID 17 (V): HA 4.633 4.633 4.448 0.185 RESID 17 (V): C 171.495 171.495 173.611 -2.116 RESID 17 (V): CA 55.667 55.667 59.973 -4.306 RESID 17 (V): CB 33.215 33.215 35.792 -2.577 RESID 17 (V): H 8.631 8.631 8.185 0.446 RESID 18 (E): N 117.702 117.702 118.884 -1.182 RESID 18 (E): H 7.705 7.705 8.160 -0.455 RESID 19 (P): HA 4.037 4.037 4.148 -0.111 RESID 19 (P): C 172.411 172.411 177.229 -4.818 RESID 19 (P): CA 62.565 62.565 65.507 -2.942 RESID 19 (P): CB 29.354 29.354 32.038 -2.683 RESID 20 (S): N 104.376 104.376 109.128 -4.752 RESID 20 (S): HA 4.270 4.270 4.268 0.002 RESID 20 (S): C 172.006 172.006 174.688 -2.682 RESID 20 (S): CA 54.697 54.697 58.651 -3.954 RESID 20 (S): CB 60.491 60.491 63.465 -2.974 RESID 20 (S): H 7.127 7.127 7.768 -0.641 RESID 21 (D): N 121.646 121.646 123.238 -1.592 RESID 21 (D): HA 4.714 4.714 4.594 0.120 RESID 21 (D): C 172.786 172.786 175.652 -2.866 RESID 21 (D): CA 51.436 51.436 54.795 -3.359 RESID 21 (D): CB 36.288 36.288 42.241 -5.953 RESID 21 (D): H 7.890 7.890 8.054 -0.164 RESID 22 (T): N 109.295 109.295 113.800 -4.505 RESID 22 (T): HA 4.833 4.833 4.583 0.250 RESID 22 (T): C 173.653 173.653 176.503 -2.850 RESID 22 (T): CA 57.439 57.439 59.175 -1.736 RESID 22 (T): CB 68.925 68.925 71.812 -2.887 RESID 22 (T): H 8.202 8.202 7.916 0.286 RESID 23 (I): N 121.424 121.424 120.153 1.271 RESID 23 (I): HA 3.596 3.596 3.775 -0.179 RESID 23 (I): C 176.250 176.250 177.630 -1.380 RESID 23 (I): CA 59.208 59.208 63.566 -4.359 RESID 23 (I): CB 31.692 31.692 36.874 -5.182 RESID 23 (I): H 8.450 8.450 8.757 -0.307 RESID 24 (E): N 120.359 120.359 120.715 -0.356 RESID 24 (E): HA 3.814 3.814 3.913 -0.099 RESID 24 (E): C 175.008 175.008 178.886 -3.878 RESID 24 (E): CA 56.671 56.671 59.959 -3.288 RESID 24 (E): CB 25.586 25.586 29.267 -3.680 RESID 24 (E): H 8.802 8.802 7.892 0.910 RESID 25 (N): N 119.035 119.035 117.819 1.216 RESID 25 (N): HA 4.393 4.393 4.498 -0.105 RESID 25 (N): C 175.438 175.438 177.464 -2.026 RESID 25 (N): CA 53.655 53.655 56.038 -2.384 RESID 25 (N): CB 36.269 36.269 38.461 -2.192 RESID 25 (N): H 7.928 7.928 7.920 0.008 RESID 26 (A): N 122.272 122.272 123.305 -1.033 RESID 26 (A): HA 3.811 3.811 3.919 -0.108 RESID 26 (A): C 176.256 176.256 179.471 -3.215 RESID 26 (A): CA 53.046 53.046 55.341 -2.295 RESID 26 (A): CB 13.254 13.254 18.413 -5.159 RESID 26 (A): H 7.949 7.949 7.486 0.463 RESID 27 (K): N 117.069 117.069 119.159 -2.090 RESID 27 (K): H 8.469 8.469 8.155 0.314 RESID 28 (A): HA 4.069 4.069 4.167 -0.098 RESID 28 (A): C 177.699 177.699 179.380 -1.681 RESID 28 (A): CA 52.567 52.567 54.722 -2.155 RESID 28 (A): CB 14.953 14.953 18.462 -3.509 RESID 29 (K): N 119.644 119.644 119.405 0.239 RESID 29 (K): HA 4.101 4.101 4.027 0.074 RESID 29 (K): C 177.487 177.487 179.131 -1.644 RESID 29 (K): CA 56.825 56.825 59.577 -2.752 RESID 29 (K): CB 30.222 30.222 32.545 -2.323 RESID 29 (K): H 7.726 7.726 7.891 -0.165 RESID 30 (I): N 121.905 121.905 119.692 2.213 RESID 30 (I): HA 4.182 4.182 3.642 0.540 RESID 30 (I): C 175.724 175.724 177.207 -1.483 RESID 30 (I): CA 63.545 63.545 65.549 -2.004 RESID 30 (I): CB 34.205 34.205 38.021 -3.816 RESID 30 (I): H 8.206 8.206 8.055 0.151 RESID 31 (Q): N 123.624 123.624 120.716 2.908 RESID 31 (Q): HA 3.736 3.736 4.079 -0.343 RESID 31 (Q): C 176.118 176.118 177.943 -1.825 RESID 31 (Q): CA 57.098 57.098 59.379 -2.281 RESID 31 (Q): CB 25.550 25.550 28.408 -2.858 RESID 31 (Q): H 8.597 8.597 7.894 0.703 RESID 32 (D): N 118.441 118.441 117.437 1.004 RESID 32 (D): HA 4.314 4.314 4.478 -0.164 RESID 32 (D): C 173.568 173.568 177.310 -3.742 RESID 32 (D): CA 53.364 53.364 56.126 -2.762 RESID 32 (D): CB 35.153 35.153 40.502 -5.349 RESID 32 (D): H 7.994 7.994 7.999 -0.005 RESID 33 (K): N 115.568 115.568 118.748 -3.180 RESID 33 (K): HA 4.295 4.295 4.292 0.003 RESID 33 (K): C 174.935 174.935 177.916 -2.981 RESID 33 (K): CA 55.431 55.431 58.061 -2.630 RESID 33 (K): CB 31.813 31.813 33.528 -1.715 RESID 33 (K): H 7.383 7.383 7.281 0.102 RESID 34 (E): N 113.069 113.069 116.422 -3.353 RESID 34 (E): HA 4.619 4.619 4.430 0.189 RESID 34 (E): C 174.551 174.551 177.101 -2.550 RESID 34 (E): CA 52.222 52.222 56.319 -4.096 RESID 34 (E): CB 28.913 28.913 30.688 -1.775 RESID 34 (E): H 8.697 8.697 8.539 0.158 RESID 35 (G): N 108.734 108.734 108.786 -0.052 RESID 35 (G): C 170.888 170.888 174.249 -3.361 RESID 35 (G): H 8.564 8.564 8.218 0.346 RESID 36 (I): N 116.747 116.747 120.703 -3.956 RESID 36 (I): H 6.763 6.763 7.288 -0.525 RESID 38 (P): HA 3.992 3.992 4.317 -0.325 RESID 38 (P): C 175.657 175.657 177.157 -1.500 RESID 38 (P): CA 63.734 63.734 65.000 -1.266 RESID 38 (P): CB 30.159 30.159 31.793 -1.634 RESID 39 (D): N 113.150 113.150 115.653 -2.503 RESID 39 (D): HA 4.405 4.405 4.410 -0.005 RESID 39 (D): C 173.637 173.637 176.946 -3.309 RESID 39 (D): CA 51.963 51.963 55.788 -3.825 RESID 39 (D): CB 34.299 34.299 39.249 -4.950 RESID 39 (D): H 8.758 8.758 8.418 0.340 RESID 40 (Q): N 118.365 118.365 117.181 1.184 RESID 40 (Q): HA 4.401 4.401 4.459 -0.058 RESID 40 (Q): C 172.173 172.173 175.587 -3.414 RESID 40 (Q): CA 52.926 52.926 55.768 -2.842 RESID 40 (Q): CB 27.423 27.423 30.518 -3.095 RESID 40 (Q): H 7.949 7.949 7.519 0.430 RESID 41 (Q): N 117.813 117.813 119.708 -1.895 RESID 41 (Q): C 172.785 172.785 175.643 -2.858 RESID 41 (Q): H 7.490 7.490 7.349 0.141 RESID 42 (R): N 115.761 115.761 125.114 -9.353 RESID 42 (R): HA 4.427 4.427 4.643 -0.216 RESID 42 (R): C 171.412 171.412 174.122 -2.710 RESID 42 (R): CA 52.312 52.312 55.047 -2.735 RESID 42 (R): CB 28.635 28.635 33.137 -4.502 RESID 42 (R): H 8.631 8.631 8.924 -0.293 RESID 43 (L): N 124.185 124.185 127.170 -2.985 RESID 43 (L): HA 5.294 5.294 4.776 0.518 RESID 43 (L): C 172.374 172.374 175.568 -3.194 RESID 43 (L): CA 50.854 50.854 54.431 -3.577 RESID 43 (L): CB 43.114 43.114 43.565 -0.451 RESID 43 (L): H 8.673 8.673 8.710 -0.037 RESID 44 (I): N 122.386 122.386 123.426 -1.040 RESID 44 (I): HA 4.919 4.919 4.619 0.300 RESID 44 (I): C 173.248 173.248 174.131 -0.883 RESID 44 (I): CA 56.427 56.427 59.734 -3.307 RESID 44 (I): CB 39.130 39.130 42.557 -3.427 RESID 44 (I): H 8.970 8.970 8.806 0.164 RESID 45 (F): N 125.287 125.287 121.707 3.580 RESID 45 (F): HA 4.955 4.955 5.168 -0.213 RESID 45 (F): C 171.645 171.645 175.310 -3.665 RESID 45 (F): CA 54.395 54.395 55.480 -1.085 RESID 45 (F): CB 41.282 41.282 43.047 -1.765 RESID 45 (F): H 8.658 8.658 8.330 0.328 RESID 46 (A): N 100.596 100.596 122.860 -22.264 RESID 46 (A): HA 3.626 3.626 3.834 -0.208 RESID 46 (A): C 174.527 174.527 177.951 -3.424 RESID 46 (A): CA 49.877 49.877 53.036 -3.159 RESID 46 (A): CB 13.867 13.867 17.998 -4.131 RESID 46 (A): H 8.687 8.687 6.668 2.019 RESID 47 (G): N 102.825 102.825 105.236 -2.411 RESID 47 (G): C 171.138 171.138 174.263 -3.125 RESID 47 (G): CA 42.658 42.658 44.262 -1.604 RESID 47 (G): H 8.193 8.193 8.118 0.075 RESID 48 (K): N 121.451 121.451 117.336 4.115 RESID 48 (K): HA 4.542 4.542 4.313 0.229 RESID 48 (K): C 171.954 171.954 177.214 -5.260 RESID 48 (K): CA 51.653 51.653 55.776 -4.123 RESID 48 (K): CB 31.761 31.761 32.934 -1.173 RESID 48 (K): H 7.888 7.888 7.417 0.471 RESID 49 (Q): N 121.884 121.884 120.804 1.080 RESID 49 (Q): HA 4.418 4.418 4.152 0.266 RESID 49 (Q): C 173.073 173.073 175.569 -2.496 RESID 49 (Q): CA 52.999 52.999 56.266 -3.267 RESID 49 (Q): CB 26.041 26.041 27.428 -1.387 RESID 49 (Q): H 8.521 8.521 7.694 0.827 RESID 50 (L): N 125.208 125.208 123.093 2.115 RESID 50 (L): HA 3.946 3.946 3.971 -0.025 RESID 50 (L): C 173.823 173.823 175.994 -2.171 RESID 50 (L): CA 51.582 51.582 55.465 -3.883 RESID 50 (L): CB 38.906 38.906 39.801 -0.895 RESID 50 (L): H 8.427 8.427 8.398 0.029 RESID 51 (E): N 122.400 122.400 121.847 0.553 RESID 51 (E): HA 4.424 4.424 4.583 -0.159 RESID 51 (E): C 173.730 173.730 176.707 -2.977 RESID 51 (E): CA 52.821 52.821 55.438 -2.617 RESID 51 (E): CB 27.076 27.076 30.582 -3.506 RESID 51 (E): H 8.333 8.333 8.199 0.134 RESID 52 (D): N 119.615 119.615 121.731 -2.116 RESID 52 (D): HA 4.259 4.259 4.645 -0.386 RESID 52 (D): C 173.507 173.507 176.527 -3.020 RESID 52 (D): CA 53.536 53.536 53.954 -0.418 RESID 52 (D): CB 36.441 36.441 41.105 -4.664 RESID 52 (D): H 8.490 8.490 8.832 -0.342 RESID 53 (G): N 104.158 104.158 106.929 -2.771 RESID 53 (G): C 172.296 172.296 174.122 -1.826 RESID 53 (G): CA 42.633 42.633 44.954 -2.321 RESID 53 (G): H 8.622 8.622 8.363 0.259 RESID 54 (R): N 119.010 119.010 119.798 -0.788 RESID 54 (R): HA 4.468 4.468 4.589 -0.121 RESID 54 (R): C 172.237 172.237 176.036 -3.799 RESID 54 (R): CA 51.747 51.747 55.141 -3.394 RESID 54 (R): CB 29.572 29.572 31.647 -2.075 RESID 54 (R): H 7.397 7.397 7.988 -0.591 RESID 55 (T): N 106.762 106.762 112.219 -5.457 RESID 55 (T): HA 4.545 4.545 4.466 0.079 RESID 55 (T): C 173.492 173.492 175.812 -2.320 RESID 55 (T): CA 57.122 57.122 60.208 -3.086 RESID 55 (T): CB 69.087 69.087 71.319 -2.232 RESID 55 (T): H 7.536 7.536 8.287 -0.751 RESID 56 (L): N 119.096 119.096 121.057 -1.961 RESID 56 (L): HA 3.962 3.962 4.143 -0.181 RESID 56 (L): C 178.169 178.169 179.515 -1.346 RESID 56 (L): CA 56.276 56.276 58.351 -2.075 RESID 56 (L): CB 37.245 37.245 40.965 -3.720 RESID 56 (L): H 8.258 8.258 8.768 -0.510 RESID 57 (S): N 113.389 113.389 114.561 -1.172 RESID 57 (S): HA 4.180 4.180 4.162 0.018 RESID 57 (S): C 175.491 175.491 176.385 -0.894 RESID 57 (S): CA 57.967 57.967 61.729 -3.762 RESID 57 (S): CB 59.730 59.730 62.694 -2.964 RESID 57 (S): H 8.484 8.484 8.186 0.298 RESID 58 (D): N 122.795 122.795 120.546 2.249 RESID 58 (D): HA 4.274 4.274 4.505 -0.231 RESID 58 (D): C 173.529 173.529 177.262 -3.733 RESID 58 (D): CA 52.819 52.819 56.526 -3.707 RESID 58 (D): CB 34.660 34.660 40.589 -5.929 RESID 58 (D): H 7.893 7.893 7.894 -0.001 RESID 59 (Y): N 116.135 116.135 117.882 -1.747 RESID 59 (Y): HA 4.623 4.623 4.415 0.208 RESID 59 (Y): C 171.756 171.756 174.801 -3.045 RESID 59 (Y): CA 55.546 55.546 58.832 -3.286 RESID 59 (Y): CB 37.146 37.146 38.964 -1.818 RESID 59 (Y): H 7.243 7.243 7.501 -0.258 RESID 60 (N): N 115.660 115.660 116.282 -0.622 RESID 60 (N): HA 4.281 4.281 4.361 -0.080 RESID 60 (N): C 171.419 171.419 174.349 -2.930 RESID 60 (N): CA 51.470 51.470 54.280 -2.810 RESID 60 (N): CB 34.647 34.647 36.599 -1.952 RESID 60 (N): H 8.108 8.108 7.896 0.212 RESID 61 (I): N 118.591 118.591 117.922 0.669 RESID 61 (I): HA 3.259 3.259 3.559 -0.300 RESID 61 (I): C 171.673 171.673 176.269 -4.596 RESID 61 (I): CA 59.737 59.737 61.626 -1.889 RESID 61 (I): CB 34.117 34.117 36.005 -1.888 RESID 61 (I): H 7.031 7.031 8.147 -1.116 RESID 62 (Q): N 125.176 125.176 127.563 -2.387 RESID 62 (Q): HA 4.468 4.468 4.491 -0.023 RESID 62 (Q): C 172.907 172.907 175.185 -2.278 RESID 62 (Q): CA 50.947 50.947 54.748 -3.801 RESID 62 (Q): CB 29.300 29.300 30.328 -1.028 RESID 62 (Q): H 7.645 7.645 8.134 -0.489 RESID 63 (K): N 120.040 120.040 117.847 2.193 RESID 63 (K): HA 3.910 3.910 4.221 -0.311 RESID 63 (K): C 173.589 173.589 176.940 -3.351 RESID 63 (K): CA 55.292 55.292 56.631 -1.339 RESID 63 (K): CB 29.920 29.920 32.660 -2.740 RESID 63 (K): H 8.416 8.416 8.164 0.252 RESID 64 (E): N 113.699 113.699 115.698 -1.999 RESID 64 (E): HA 3.516 3.516 4.166 -0.650 RESID 64 (E): C 172.267 172.267 175.808 -3.541 RESID 64 (E): CA 54.715 54.715 58.184 -3.469 RESID 64 (E): CB 22.801 22.801 28.170 -5.369 RESID 64 (E): H 9.180 9.180 8.663 0.517 RESID 65 (S): N 115.564 115.564 114.621 0.943 RESID 65 (S): HA 4.531 4.531 4.575 -0.044 RESID 65 (S): C 169.375 169.375 174.409 -5.034 RESID 65 (S): CA 58.422 58.422 59.558 -1.136 RESID 65 (S): CB 62.153 62.153 64.037 -1.884 RESID 65 (S): H 7.818 7.818 7.512 0.306 RESID 66 (T): N 117.311 117.311 121.878 -4.567 RESID 66 (T): HA 5.106 5.106 4.799 0.307 RESID 66 (T): C 171.057 171.057 174.217 -3.160 RESID 66 (T): CA 59.814 59.814 62.718 -2.904 RESID 66 (T): CB 67.491 67.491 68.987 -1.496 RESID 66 (T): H 8.704 8.704 8.702 0.002 RESID 67 (L): N 127.157 127.157 128.957 -1.800 RESID 67 (L): HA 4.951 4.951 4.671 0.280 RESID 67 (L): C 173.090 173.090 175.616 -2.526 RESID 67 (L): CA 51.708 51.708 54.413 -2.704 RESID 67 (L): CB 41.391 41.391 44.331 -2.940 RESID 67 (L): H 9.318 9.318 9.239 0.079 RESID 68 (H): N 118.227 118.227 120.753 -2.526 RESID 68 (H): HA 5.170 5.170 4.799 0.371 RESID 68 (H): C 170.031 170.031 174.164 -4.133 RESID 68 (H): CA 52.064 52.064 55.761 -3.697 RESID 68 (H): CB 27.536 27.536 29.977 -2.441 RESID 68 (H): H 9.141 9.141 9.530 -0.389 RESID 69 (L): N 124.847 124.847 127.801 -2.954 RESID 69 (L): HA 5.108 5.108 5.051 0.057 RESID 69 (L): C 172.304 172.304 175.051 -2.747 RESID 69 (L): CA 51.646 51.646 54.355 -2.709 RESID 69 (L): CB 41.603 41.603 43.724 -2.121 RESID 69 (L): H 8.332 8.332 8.704 -0.372 RESID 70 (V): N 128.173 128.173 127.559 0.614 RESID 70 (V): HA 4.450 4.450 4.478 -0.028 RESID 70 (V): C 177.746 177.746 174.230 3.516 RESID 70 (V): CA 58.395 58.395 61.028 -2.633 RESID 70 (V): CB 31.198 31.198 35.543 -4.345 RESID 70 (V): H 9.159 9.159 9.249 -0.090 RESID 71 (L): N 124.557 124.557 123.902 0.655 RESID 71 (L): HA 4.922 4.922 5.256 -0.334 RESID 71 (L): C 174.917 174.917 176.310 -1.393 RESID 71 (L): CA 51.830 51.830 53.498 -1.668 RESID 71 (L): CB 39.997 39.997 43.654 -3.657 RESID 71 (L): H 8.273 8.273 8.363 -0.090 RESID 72 (R): N 123.440 123.440 125.597 -2.157 RESID 72 (R): HA 4.249 4.249 4.616 -0.367 RESID 72 (R): C 172.657 172.657 175.094 -2.437 RESID 72 (R): CA 52.746 52.746 55.163 -2.417 RESID 72 (R): CB 28.058 28.058 32.708 -4.650 RESID 72 (R): H 8.532 8.532 8.571 -0.039 RESID 73 (L): N 124.189 124.189 121.495 2.694 RESID 73 (L): HA 4.271 4.271 4.060 0.211 RESID 73 (L): C 174.691 174.691 175.277 -0.586 RESID 73 (L): CA 52.361 52.361 54.812 -2.451 RESID 73 (L): CB 39.708 39.708 42.608 -2.900 RESID 73 (L): H 8.289 8.289 8.569 -0.280 RESID 74 (R): N 121.162 121.162 122.713 -1.551 RESID 74 (R): HA 4.247 4.247 4.646 -0.399 RESID 74 (R): C 173.901 173.901 176.935 -3.034 RESID 74 (R): CA 53.625 53.625 55.412 -1.787 RESID 74 (R): CB 28.134 28.134 31.406 -3.272 RESID 74 (R): H 8.268 8.268 8.368 -0.100 RESID 75 (G): N 110.230 110.230 109.384 0.846 RESID 75 (G): C 171.504 171.504 174.655 -3.151 RESID 75 (G): CA 42.404 42.404 45.566 -3.162 RESID 75 (G): H 8.367 8.367 8.696 -0.329 N HA C CA CB H RESID 3 (I): 1.776 -0.343 -4.057 -2.507 -2.455 -0.321 RESID 4 (F): -2.724 -0.077 -2.826 -3.454 -3.218 -0.069 RESID 5 (V): -1.791 -0.113 -2.436 -2.338 -2.039 -0.007 RESID 6 (K): -0.799 0.522 -1.600 -3.170 -2.475 -0.390 RESID 7 (T): -2.006 0.168 -2.158 -1.723 -2.999 0.647 RESID 8 (L): 2.408 -0.321 -1.965 -0.503 -2.592 0.424 RESID 9 (T): -3.769 0.122 -2.959 -3.119 -3.336 -0.105 RESID 10 (G): -0.971 ----- -2.278 -2.317 ----- 0.274 RESID 11 (K): -2.344 0.083 -2.106 -3.406 -2.944 -0.250 RESID 12 (T): -1.125 -0.136 -3.366 -2.341 -2.236 0.316 RESID 13 (I): -0.879 -0.061 -3.325 -2.533 -1.597 0.283 RESID 14 (T): -1.208 -0.027 -2.773 -2.720 -2.571 0.202 RESID 15 (L): -5.324 0.095 -2.613 -3.741 -1.594 -0.343 RESID 16 (E): -1.803 0.098 -2.522 -4.020 -5.493 -0.399 RESID 17 (V): -2.993 0.185 -2.116 -4.306 -2.577 0.446 RESID 18 (E): -1.182 ----- ----- ----- ----- -0.455 RESID 19 (P): ----- -0.111 -4.818 -2.942 -2.683 ----- RESID 20 (S): -4.752 0.002 -2.682 -3.954 -2.974 -0.641 RESID 21 (D): -1.592 0.120 -2.866 -3.359 -5.953 -0.164 RESID 22 (T): -4.505 0.250 -2.850 -1.736 -2.887 0.286 RESID 23 (I): 1.271 -0.179 -1.380 -4.359 -5.182 -0.307 RESID 24 (E): -0.356 -0.099 -3.878 -3.288 -3.680 0.910 RESID 25 (N): 1.216 -0.105 -2.026 -2.384 -2.192 0.008 RESID 26 (A): -1.033 -0.108 -3.215 -2.295 -5.159 0.463 RESID 27 (K): -2.090 ----- ----- ----- ----- 0.314 RESID 28 (A): ----- -0.098 -1.681 -2.155 -3.509 ----- RESID 29 (K): 0.239 0.074 -1.644 -2.752 -2.323 -0.165 RESID 30 (I): 2.213 0.540 -1.483 -2.004 -3.816 0.151 RESID 31 (Q): 2.908 -0.343 -1.825 -2.281 -2.858 0.703 RESID 32 (D): 1.004 -0.164 -3.742 -2.762 -5.349 -0.005 RESID 33 (K): -3.180 0.003 -2.981 -2.630 -1.715 0.102 RESID 34 (E): -3.353 0.189 -2.550 -4.096 -1.775 0.158 RESID 35 (G): -0.052 ----- -3.361 ----- ----- 0.346 RESID 36 (I): -3.956 ----- ----- ----- ----- -0.525 RESID 38 (P): ----- -0.325 -1.500 -1.266 -1.634 ----- RESID 39 (D): -2.503 -0.005 -3.309 -3.825 -4.950 0.340 RESID 40 (Q): 1.184 -0.058 -3.414 -2.842 -3.095 0.430 RESID 41 (Q): -1.895 ----- -2.858 ----- ----- 0.141 RESID 42 (R): -9.353 -0.216 -2.710 -2.735 -4.502 -0.293 RESID 43 (L): -2.985 0.518 -3.194 -3.577 -0.451 -0.037 RESID 44 (I): -1.040 0.300 -0.883 -3.307 -3.427 0.164 RESID 45 (F): 3.580 -0.213 -3.665 -1.085 -1.765 0.328 RESID 46 (A): -22.264 -0.208 -3.424 -3.159 -4.131 2.019 RESID 47 (G): -2.411 ----- -3.125 -1.604 ----- 0.075 RESID 48 (K): 4.115 0.229 -5.260 -4.123 -1.173 0.471 RESID 49 (Q): 1.080 0.266 -2.496 -3.267 -1.387 0.827 RESID 50 (L): 2.115 -0.025 -2.171 -3.883 -0.895 0.029 RESID 51 (E): 0.553 -0.159 -2.977 -2.617 -3.506 0.134 RESID 52 (D): -2.116 -0.386 -3.020 -0.418 -4.664 -0.342 RESID 53 (G): -2.771 ----- -1.826 -2.321 ----- 0.259 RESID 54 (R): -0.788 -0.121 -3.799 -3.394 -2.075 -0.591 RESID 55 (T): -5.457 0.079 -2.320 -3.086 -2.232 -0.751 RESID 56 (L): -1.961 -0.181 -1.346 -2.075 -3.720 -0.510 RESID 57 (S): -1.172 0.018 -0.894 -3.762 -2.964 0.298 RESID 58 (D): 2.249 -0.231 -3.733 -3.707 -5.929 -0.001 RESID 59 (Y): -1.747 0.208 -3.045 -3.286 -1.818 -0.258 RESID 60 (N): -0.622 -0.080 -2.930 -2.810 -1.952 0.212 RESID 61 (I): 0.669 -0.300 -4.596 -1.889 -1.888 -1.116 RESID 62 (Q): -2.387 -0.023 -2.278 -3.801 -1.028 -0.489 RESID 63 (K): 2.193 -0.311 -3.351 -1.339 -2.740 0.252 RESID 64 (E): -1.999 -0.650 -3.541 -3.469 -5.369 0.517 RESID 65 (S): 0.943 -0.044 -5.034 -1.136 -1.884 0.306 RESID 66 (T): -4.567 0.307 -3.160 -2.904 -1.496 0.002 RESID 67 (L): -1.800 0.280 -2.526 -2.704 -2.940 0.079 RESID 68 (H): -2.526 0.371 -4.133 -3.697 -2.441 -0.389 RESID 69 (L): -2.954 0.057 -2.747 -2.709 -2.121 -0.372 RESID 70 (V): 0.614 -0.028 3.516 -2.633 -4.345 -0.090 RESID 71 (L): 0.655 -0.334 -1.393 -1.668 -3.657 -0.090 RESID 72 (R): -2.157 -0.367 -2.437 -2.417 -4.650 -0.039 RESID 73 (L): 2.694 0.211 -0.586 -2.451 -2.900 -0.280 RESID 74 (R): -1.551 -0.399 -3.034 -1.787 -3.272 -0.100 RESID 75 (G): 0.846 ----- -3.151 -3.162 ----- -0.329 DATA CS_STAT_INFO N RMS: 3.831 ppm Count: 70 Average Difference: 1.266 +/- 3.642 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 71 Average Difference: -0.013 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 2.922 ppm Count: 70 Average Difference: 2.663 +/- 1.213 ppm DATA CS_STAT_INFO CA RMS: 2.932 ppm Count: 68 Average Difference: 2.788 +/- 0.915 ppm DATA CS_STAT_INFO CB RMS: 3.221 ppm Count: 64 Average Difference: 2.907 +/- 1.399 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 70 Average Difference: -0.043 +/- 0.453 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 124.960 124.960 121.220 3.740 RESID 2 (Q): HA 5.089 5.089 5.306 -0.217 RESID 2 (Q): C 172.479 172.479 174.574 -2.095 RESID 2 (Q): CA 52.320 52.320 54.346 -2.026 RESID 2 (Q): CB 28.181 28.181 32.991 -4.810 RESID 2 (Q): H 8.807 8.807 8.198 0.609 RESID 3 (I): N 116.556 116.556 114.947 1.609 RESID 3 (I): HA 4.178 4.178 4.904 -0.726 RESID 3 (I): C 169.813 169.813 173.897 -4.084 RESID 3 (I): CA 56.621 56.621 59.270 -2.649 RESID 3 (I): CB 39.105 39.105 41.391 -2.286 RESID 3 (I): H 8.237 8.237 8.569 -0.332 RESID 4 (F): N 118.417 118.417 120.318 -1.901 RESID 4 (F): HA 5.499 5.499 5.506 -0.007 RESID 4 (F): C 172.505 172.505 175.345 -2.840 RESID 4 (F): CA 52.824 52.824 56.274 -3.450 RESID 4 (F): CB 38.890 38.890 41.794 -2.904 RESID 4 (F): H 8.675 8.675 8.672 0.003 RESID 5 (V): N 120.755 120.755 122.404 -1.649 RESID 5 (V): HA 4.587 4.587 4.644 -0.057 RESID 5 (V): C 172.070 172.070 174.696 -2.626 RESID 5 (V): CA 58.120 58.120 61.131 -3.011 RESID 5 (V): CB 32.048 32.048 34.679 -2.631 RESID 5 (V): H 9.190 9.190 9.079 0.111 RESID 6 (K): N 127.964 127.964 128.649 -0.685 RESID 6 (K): HA 5.238 5.238 4.975 0.263 RESID 6 (K): C 174.119 174.119 176.121 -2.002 RESID 6 (K): CA 51.871 51.871 54.970 -3.099 RESID 6 (K): CB 32.668 32.668 34.838 -2.170 RESID 6 (K): H 8.758 8.758 9.220 -0.462 RESID 7 (T): N 115.618 115.618 118.350 -2.732 RESID 7 (T): HA 4.912 4.912 4.688 0.224 RESID 7 (T): C 173.994 173.994 176.495 -2.501 RESID 7 (T): CA 57.844 57.844 59.561 -1.717 RESID 7 (T): CB 68.137 68.137 70.701 -2.564 RESID 7 (T): H 8.573 8.573 8.244 0.329 RESID 8 (L): N 122.083 122.083 120.336 1.747 RESID 8 (L): HA 4.209 4.209 4.299 -0.090 RESID 8 (L): C 176.005 176.005 177.882 -1.877 RESID 8 (L): CA 55.656 55.656 57.052 -1.396 RESID 8 (L): CB 39.247 39.247 40.378 -1.131 RESID 8 (L): H 9.034 9.034 8.901 0.133 RESID 9 (T): N 105.803 105.803 108.159 -2.356 RESID 9 (T): HA 4.503 4.503 4.350 0.153 RESID 9 (T): C 172.624 172.624 175.736 -3.112 RESID 9 (T): CA 58.961 58.961 61.715 -2.754 RESID 9 (T): CB 66.541 66.541 70.281 -3.740 RESID 9 (T): H 7.582 7.582 7.552 0.030 RESID 10 (G): N 109.254 109.254 111.024 -1.770 RESID 10 (G): C 171.405 171.405 173.570 -2.165 RESID 10 (G): CA 42.653 42.653 44.998 -2.345 RESID 10 (G): H 7.770 7.770 8.072 -0.302 RESID 11 (K): N 121.278 121.278 122.966 -1.688 RESID 11 (K): HA 4.308 4.308 4.073 0.235 RESID 11 (K): C 173.489 173.489 175.798 -2.309 RESID 11 (K): CA 53.385 53.385 57.303 -3.918 RESID 11 (K): CB 30.172 30.172 32.951 -2.779 RESID 11 (K): H 7.313 7.313 7.541 -0.228 RESID 12 (T): N 120.644 120.644 121.939 -1.295 RESID 12 (T): HA 4.972 4.972 5.113 -0.141 RESID 12 (T): C 171.547 171.547 174.634 -3.087 RESID 12 (T): CA 59.880 59.880 61.806 -1.925 RESID 12 (T): CB 67.386 67.386 69.285 -1.899 RESID 12 (T): H 8.659 8.659 8.164 0.495 RESID 13 (I): N 125.497 125.497 127.411 -1.914 RESID 13 (I): HA 4.538 4.538 4.460 0.078 RESID 13 (I): C 172.300 172.300 175.430 -3.130 RESID 13 (I): CA 57.114 57.114 60.009 -2.895 RESID 13 (I): CB 38.695 38.695 39.472 -0.777 RESID 13 (I): H 9.169 9.169 8.859 0.310 RESID 14 (T): N 120.078 120.078 122.226 -2.148 RESID 14 (T): HA 4.883 4.883 4.975 -0.092 RESID 14 (T): C 170.915 170.915 173.831 -2.916 RESID 14 (T): CA 58.998 58.998 61.545 -2.547 RESID 14 (T): CB 67.221 67.221 69.314 -2.093 RESID 14 (T): H 8.596 8.596 8.470 0.126 RESID 15 (L): N 124.381 124.381 127.207 -2.826 RESID 15 (L): HA 4.756 4.756 4.698 0.058 RESID 15 (L): C 172.377 172.377 175.035 -2.658 RESID 15 (L): CA 50.001 50.001 53.608 -3.607 RESID 15 (L): CB 44.121 44.121 45.650 -1.529 RESID 15 (L): H 8.706 8.706 8.583 0.123 RESID 16 (E): N 122.156 122.156 122.757 -0.601 RESID 16 (E): HA 4.852 4.852 4.910 -0.058 RESID 16 (E): C 172.785 172.785 175.576 -2.791 RESID 16 (E): CA 51.717 51.717 55.353 -3.636 RESID 16 (E): CB 25.232 25.232 31.386 -6.154 RESID 16 (E): H 8.259 8.259 8.572 -0.313 RESID 17 (V): N 115.706 115.706 120.860 -5.154 RESID 17 (V): HA 4.633 4.633 4.540 0.093 RESID 17 (V): C 171.495 171.495 173.816 -2.321 RESID 17 (V): CA 55.667 55.667 59.480 -3.813 RESID 17 (V): CB 33.215 33.215 34.563 -1.348 RESID 17 (V): H 8.631 8.631 7.999 0.632 RESID 18 (E): N 117.702 117.702 121.106 -3.404 RESID 18 (E): H 7.705 7.705 8.152 -0.447 RESID 19 (P): HA 4.037 4.037 4.158 -0.121 RESID 19 (P): C 172.411 172.411 177.288 -4.877 RESID 19 (P): CA 62.565 62.565 65.284 -2.719 RESID 19 (P): CB 29.354 29.354 32.263 -2.909 RESID 20 (S): N 104.376 104.376 111.396 -7.020 RESID 20 (S): HA 4.270 4.270 4.243 0.027 RESID 20 (S): C 172.006 172.006 174.880 -2.874 RESID 20 (S): CA 54.697 54.697 58.809 -4.112 RESID 20 (S): CB 60.491 60.491 63.032 -2.541 RESID 20 (S): H 7.127 7.127 7.805 -0.678 RESID 21 (D): N 121.646 121.646 123.708 -2.062 RESID 21 (D): HA 4.714 4.714 4.652 0.062 RESID 21 (D): C 172.786 172.786 175.699 -2.913 RESID 21 (D): CA 51.436 51.436 54.759 -3.323 RESID 21 (D): CB 36.288 36.288 41.966 -5.678 RESID 21 (D): H 7.890 7.890 7.824 0.066 RESID 22 (T): N 109.295 109.295 114.291 -4.996 RESID 22 (T): HA 4.833 4.833 4.535 0.298 RESID 22 (T): C 173.653 173.653 176.249 -2.596 RESID 22 (T): CA 57.439 57.439 59.705 -2.266 RESID 22 (T): CB 68.925 68.925 71.569 -2.644 RESID 22 (T): H 8.202 8.202 7.977 0.225 RESID 23 (I): N 121.424 121.424 121.335 0.089 RESID 23 (I): HA 3.596 3.596 3.663 -0.067 RESID 23 (I): C 176.250 176.250 177.866 -1.616 RESID 23 (I): CA 59.208 59.208 63.796 -4.588 RESID 23 (I): CB 31.692 31.692 37.012 -5.320 RESID 23 (I): H 8.450 8.450 8.829 -0.379 RESID 24 (E): N 120.359 120.359 119.467 0.892 RESID 24 (E): HA 3.814 3.814 3.924 -0.110 RESID 24 (E): C 175.008 175.008 178.895 -3.887 RESID 24 (E): CA 56.671 56.671 60.171 -3.500 RESID 24 (E): CB 25.586 25.586 28.980 -3.394 RESID 24 (E): H 8.802 8.802 8.489 0.313 RESID 25 (N): N 119.035 119.035 117.715 1.320 RESID 25 (N): HA 4.393 4.393 4.520 -0.127 RESID 25 (N): C 175.438 175.438 177.328 -1.890 RESID 25 (N): CA 53.655 53.655 55.992 -2.337 RESID 25 (N): CB 36.269 36.269 38.703 -2.434 RESID 25 (N): H 7.928 7.928 8.004 -0.076 RESID 26 (A): N 122.272 122.272 123.438 -1.166 RESID 26 (A): HA 3.811 3.811 3.966 -0.155 RESID 26 (A): C 176.256 176.256 179.337 -3.081 RESID 26 (A): CA 53.046 53.046 55.161 -2.115 RESID 26 (A): CB 13.254 13.254 18.436 -5.182 RESID 26 (A): H 7.949 7.949 7.473 0.476 RESID 27 (K): N 117.069 117.069 118.684 -1.615 RESID 27 (K): H 8.469 8.469 8.221 0.248 RESID 28 (A): HA 4.069 4.069 3.987 0.082 RESID 28 (A): C 177.699 177.699 179.206 -1.507 RESID 28 (A): CA 52.567 52.567 55.228 -2.661 RESID 28 (A): CB 14.953 14.953 18.331 -3.378 RESID 29 (K): N 119.644 119.644 119.283 0.361 RESID 29 (K): HA 4.101 4.101 4.001 0.100 RESID 29 (K): C 177.487 177.487 179.187 -1.700 RESID 29 (K): CA 56.825 56.825 59.641 -2.816 RESID 29 (K): CB 30.222 30.222 32.475 -2.253 RESID 29 (K): H 7.726 7.726 7.455 0.271 RESID 30 (I): N 121.905 121.905 119.762 2.143 RESID 30 (I): HA 4.182 4.182 3.636 0.546 RESID 30 (I): C 175.724 175.724 177.455 -1.731 RESID 30 (I): CA 63.545 63.545 64.991 -1.446 RESID 30 (I): CB 34.205 34.205 37.955 -3.750 RESID 30 (I): H 8.206 8.206 7.900 0.306 RESID 31 (Q): N 123.624 123.624 121.133 2.491 RESID 31 (Q): HA 3.736 3.736 4.118 -0.382 RESID 31 (Q): C 176.118 176.118 178.226 -2.108 RESID 31 (Q): CA 57.098 57.098 59.067 -1.969 RESID 31 (Q): CB 25.550 25.550 28.472 -2.922 RESID 31 (Q): H 8.597 8.597 7.953 0.644 RESID 32 (D): N 118.441 118.441 118.703 -0.262 RESID 32 (D): HA 4.314 4.314 4.520 -0.206 RESID 32 (D): C 173.568 173.568 177.369 -3.801 RESID 32 (D): CA 53.364 53.364 56.369 -3.005 RESID 32 (D): CB 35.153 35.153 40.826 -5.673 RESID 32 (D): H 7.994 7.994 7.893 0.101 RESID 33 (K): N 115.568 115.568 118.731 -3.163 RESID 33 (K): HA 4.295 4.295 4.282 0.013 RESID 33 (K): C 174.935 174.935 177.473 -2.538 RESID 33 (K): CA 55.431 55.431 57.617 -2.187 RESID 33 (K): CB 31.813 31.813 33.380 -1.567 RESID 33 (K): H 7.383 7.383 7.205 0.178 RESID 34 (E): N 113.069 113.069 115.473 -2.404 RESID 34 (E): HA 4.619 4.619 4.528 0.091 RESID 34 (E): C 174.551 174.551 177.124 -2.573 RESID 34 (E): CA 52.222 52.222 55.436 -3.214 RESID 34 (E): CB 28.913 28.913 30.133 -1.220 RESID 34 (E): H 8.697 8.697 8.262 0.435 RESID 35 (G): N 108.734 108.734 108.320 0.414 RESID 35 (G): C 170.888 170.888 174.630 -3.742 RESID 35 (G): H 8.564 8.564 8.146 0.418 RESID 36 (I): N 116.747 116.747 122.567 -5.820 RESID 36 (I): H 6.763 6.763 7.800 -1.037 RESID 38 (P): HA 3.992 3.992 4.300 -0.308 RESID 38 (P): C 175.657 175.657 178.087 -2.430 RESID 38 (P): CA 63.734 63.734 65.134 -1.400 RESID 38 (P): CB 30.159 30.159 31.734 -1.575 RESID 39 (D): N 113.150 113.150 117.803 -4.653 RESID 39 (D): HA 4.405 4.405 4.456 -0.051 RESID 39 (D): C 173.637 173.637 176.502 -2.865 RESID 39 (D): CA 51.963 51.963 56.361 -4.398 RESID 39 (D): CB 34.299 34.299 40.255 -5.956 RESID 39 (D): H 8.758 8.758 8.543 0.215 RESID 40 (Q): N 118.365 118.365 117.103 1.262 RESID 40 (Q): HA 4.401 4.401 4.616 -0.215 RESID 40 (Q): C 172.173 172.173 174.563 -2.390 RESID 40 (Q): CA 52.926 52.926 54.728 -1.802 RESID 40 (Q): CB 27.423 27.423 29.575 -2.152 RESID 40 (Q): H 7.949 7.949 7.783 0.166 RESID 41 (Q): N 117.813 117.813 119.513 -1.700 RESID 41 (Q): C 172.785 172.785 175.753 -2.968 RESID 41 (Q): H 7.490 7.490 7.335 0.155 RESID 42 (R): N 115.761 115.761 125.810 -10.049 RESID 42 (R): HA 4.427 4.427 4.600 -0.173 RESID 42 (R): C 171.412 171.412 174.167 -2.755 RESID 42 (R): CA 52.312 52.312 54.992 -2.680 RESID 42 (R): CB 28.635 28.635 32.504 -3.869 RESID 42 (R): H 8.631 8.631 8.420 0.211 RESID 43 (L): N 124.185 124.185 126.760 -2.575 RESID 43 (L): HA 5.294 5.294 4.727 0.567 RESID 43 (L): C 172.374 172.374 176.190 -3.816 RESID 43 (L): CA 50.854 50.854 54.689 -3.835 RESID 43 (L): CB 43.114 43.114 42.870 0.244 RESID 43 (L): H 8.673 8.673 8.633 0.040 RESID 44 (I): N 122.386 122.386 124.942 -2.556 RESID 44 (I): HA 4.919 4.919 4.430 0.489 RESID 44 (I): C 173.248 173.248 174.308 -1.060 RESID 44 (I): CA 56.427 56.427 60.022 -3.595 RESID 44 (I): CB 39.130 39.130 41.955 -2.825 RESID 44 (I): H 8.970 8.970 9.157 -0.187 RESID 45 (F): N 125.287 125.287 126.477 -1.190 RESID 45 (F): HA 4.955 4.955 4.973 -0.018 RESID 45 (F): C 171.645 171.645 174.708 -3.063 RESID 45 (F): CA 54.395 54.395 55.997 -1.602 RESID 45 (F): CB 41.282 41.282 42.653 -1.371 RESID 45 (F): H 8.658 8.658 8.509 0.149 RESID 46 (A): N 100.596 100.596 121.689 -21.093 RESID 46 (A): HA 3.626 3.626 3.730 -0.104 RESID 46 (A): C 174.527 174.527 177.773 -3.246 RESID 46 (A): CA 49.877 49.877 52.842 -2.965 RESID 46 (A): CB 13.867 13.867 17.744 -3.877 RESID 46 (A): H 8.687 8.687 6.806 1.881 RESID 47 (G): N 102.825 102.825 105.734 -2.909 RESID 47 (G): C 171.138 171.138 173.868 -2.730 RESID 47 (G): CA 42.658 42.658 44.480 -1.822 RESID 47 (G): H 8.193 8.193 7.750 0.443 RESID 48 (K): N 121.451 121.451 122.992 -1.541 RESID 48 (K): HA 4.542 4.542 4.483 0.059 RESID 48 (K): C 171.954 171.954 177.160 -5.206 RESID 48 (K): CA 51.653 51.653 55.992 -4.339 RESID 48 (K): CB 31.761 31.761 32.679 -0.919 RESID 48 (K): H 7.888 7.888 7.590 0.298 RESID 49 (Q): N 121.884 121.884 120.020 1.864 RESID 49 (Q): HA 4.418 4.418 4.117 0.301 RESID 49 (Q): C 173.073 173.073 176.386 -3.313 RESID 49 (Q): CA 52.999 52.999 57.365 -4.366 RESID 49 (Q): CB 26.041 26.041 28.907 -2.866 RESID 49 (Q): H 8.521 8.521 8.285 0.236 RESID 50 (L): N 125.208 125.208 119.521 5.687 RESID 50 (L): HA 3.946 3.946 4.296 -0.350 RESID 50 (L): C 173.823 173.823 176.946 -3.123 RESID 50 (L): CA 51.582 51.582 54.927 -3.345 RESID 50 (L): CB 38.906 38.906 41.760 -2.854 RESID 50 (L): H 8.427 8.427 7.603 0.824 RESID 51 (E): N 122.400 122.400 119.619 2.781 RESID 51 (E): HA 4.424 4.424 4.367 0.057 RESID 51 (E): C 173.730 173.730 177.564 -3.834 RESID 51 (E): CA 52.821 52.821 55.519 -2.698 RESID 51 (E): CB 27.076 27.076 31.302 -4.226 RESID 51 (E): H 8.333 8.333 8.366 -0.033 RESID 52 (D): N 119.615 119.615 122.597 -2.982 RESID 52 (D): HA 4.259 4.259 4.419 -0.160 RESID 52 (D): C 173.507 173.507 177.392 -3.885 RESID 52 (D): CA 53.536 53.536 56.525 -2.989 RESID 52 (D): CB 36.441 36.441 40.443 -4.002 RESID 52 (D): H 8.490 8.490 8.821 -0.331 RESID 53 (G): N 104.158 104.158 105.566 -1.408 RESID 53 (G): C 172.296 172.296 174.977 -2.681 RESID 53 (G): CA 42.633 42.633 45.173 -2.540 RESID 53 (G): H 8.622 8.622 7.951 0.671 RESID 54 (R): N 119.010 119.010 119.524 -0.514 RESID 54 (R): HA 4.468 4.468 4.685 -0.217 RESID 54 (R): C 172.237 172.237 174.996 -2.759 RESID 54 (R): CA 51.747 51.747 54.791 -3.044 RESID 54 (R): CB 29.572 29.572 32.439 -2.867 RESID 54 (R): H 7.397 7.397 8.142 -0.745 RESID 55 (T): N 106.762 106.762 112.706 -5.944 RESID 55 (T): HA 4.545 4.545 4.671 -0.126 RESID 55 (T): C 173.492 173.492 175.162 -1.670 RESID 55 (T): CA 57.122 57.122 60.337 -3.215 RESID 55 (T): CB 69.087 69.087 70.560 -1.473 RESID 55 (T): H 7.536 7.536 8.150 -0.614 RESID 56 (L): N 119.096 119.096 121.181 -2.085 RESID 56 (L): HA 3.962 3.962 4.183 -0.221 RESID 56 (L): C 178.169 178.169 178.853 -0.684 RESID 56 (L): CA 56.276 56.276 57.376 -1.099 RESID 56 (L): CB 37.245 37.245 41.600 -4.355 RESID 56 (L): H 8.258 8.258 8.373 -0.115 RESID 57 (S): N 113.389 113.389 115.960 -2.571 RESID 57 (S): HA 4.180 4.180 4.210 -0.030 RESID 57 (S): C 175.491 175.491 176.615 -1.124 RESID 57 (S): CA 57.967 57.967 61.057 -3.090 RESID 57 (S): CB 59.730 59.730 62.549 -2.819 RESID 57 (S): H 8.484 8.484 8.281 0.203 RESID 58 (D): N 122.795 122.795 121.139 1.656 RESID 58 (D): HA 4.274 4.274 4.484 -0.210 RESID 58 (D): C 173.529 173.529 176.726 -3.197 RESID 58 (D): CA 52.819 52.819 56.197 -3.378 RESID 58 (D): CB 34.660 34.660 40.468 -5.809 RESID 58 (D): H 7.893 7.893 7.774 0.119 RESID 59 (Y): N 116.135 116.135 117.144 -1.009 RESID 59 (Y): HA 4.623 4.623 4.461 0.162 RESID 59 (Y): C 171.756 171.756 175.148 -3.392 RESID 59 (Y): CA 55.546 55.546 58.712 -3.166 RESID 59 (Y): CB 37.146 37.146 39.070 -1.924 RESID 59 (Y): H 7.243 7.243 7.583 -0.340 RESID 60 (N): N 115.660 115.660 116.912 -1.252 RESID 60 (N): HA 4.281 4.281 4.390 -0.109 RESID 60 (N): C 171.419 171.419 174.919 -3.500 RESID 60 (N): CA 51.470 51.470 53.783 -2.313 RESID 60 (N): CB 34.647 34.647 37.142 -2.495 RESID 60 (N): H 8.108 8.108 8.082 0.026 RESID 61 (I): N 118.591 118.591 118.925 -0.334 RESID 61 (I): HA 3.259 3.259 3.726 -0.467 RESID 61 (I): C 171.673 171.673 176.213 -4.540 RESID 61 (I): CA 59.737 59.737 62.608 -2.871 RESID 61 (I): CB 34.117 34.117 36.841 -2.724 RESID 61 (I): H 7.031 7.031 8.027 -0.996 RESID 62 (Q): N 125.176 125.176 126.655 -1.479 RESID 62 (Q): HA 4.468 4.468 4.478 -0.010 RESID 62 (Q): C 172.907 172.907 175.140 -2.233 RESID 62 (Q): CA 50.947 50.947 55.021 -4.074 RESID 62 (Q): CB 29.300 29.300 30.628 -1.328 RESID 62 (Q): H 7.645 7.645 8.424 -0.779 RESID 63 (K): N 120.040 120.040 118.045 1.995 RESID 63 (K): HA 3.910 3.910 4.251 -0.341 RESID 63 (K): C 173.589 173.589 177.146 -3.557 RESID 63 (K): CA 55.292 55.292 56.044 -0.752 RESID 63 (K): CB 29.920 29.920 33.301 -3.381 RESID 63 (K): H 8.416 8.416 8.087 0.329 RESID 64 (E): N 113.699 113.699 116.746 -3.047 RESID 64 (E): HA 3.516 3.516 4.063 -0.547 RESID 64 (E): C 172.267 172.267 175.626 -3.359 RESID 64 (E): CA 54.715 54.715 57.611 -2.896 RESID 64 (E): CB 22.801 22.801 28.318 -5.517 RESID 64 (E): H 9.180 9.180 8.745 0.435 RESID 65 (S): N 115.564 115.564 113.326 2.238 RESID 65 (S): HA 4.531 4.531 4.767 -0.236 RESID 65 (S): C 169.375 169.375 174.223 -4.848 RESID 65 (S): CA 58.422 58.422 58.422 0.000 RESID 65 (S): CB 62.153 62.153 65.319 -3.166 RESID 65 (S): H 7.818 7.818 7.846 -0.028 RESID 66 (T): N 117.311 117.311 122.647 -5.336 RESID 66 (T): HA 5.106 5.106 4.611 0.495 RESID 66 (T): C 171.057 171.057 174.039 -2.982 RESID 66 (T): CA 59.814 59.814 63.199 -3.385 RESID 66 (T): CB 67.491 67.491 69.203 -1.712 RESID 66 (T): H 8.704 8.704 8.769 -0.065 RESID 67 (L): N 127.157 127.157 129.216 -2.059 RESID 67 (L): HA 4.951 4.951 4.708 0.243 RESID 67 (L): C 173.090 173.090 175.714 -2.624 RESID 67 (L): CA 51.708 51.708 54.182 -2.474 RESID 67 (L): CB 41.391 41.391 44.369 -2.978 RESID 67 (L): H 9.318 9.318 9.240 0.078 RESID 68 (H): N 118.227 118.227 122.676 -4.449 RESID 68 (H): HA 5.170 5.170 4.806 0.364 RESID 68 (H): C 170.031 170.031 174.211 -4.180 RESID 68 (H): CA 52.064 52.064 55.469 -3.405 RESID 68 (H): CB 27.536 27.536 29.811 -2.275 RESID 68 (H): H 9.141 9.141 9.554 -0.413 RESID 69 (L): N 124.847 124.847 128.515 -3.668 RESID 69 (L): HA 5.108 5.108 4.834 0.274 RESID 69 (L): C 172.304 172.304 174.866 -2.562 RESID 69 (L): CA 51.646 51.646 54.259 -2.613 RESID 69 (L): CB 41.603 41.603 42.325 -0.722 RESID 69 (L): H 8.332 8.332 8.356 -0.024 RESID 70 (V): N 128.173 128.173 128.860 -0.687 RESID 70 (V): HA 4.450 4.450 4.462 -0.012 RESID 70 (V): C 177.746 177.746 174.257 3.489 RESID 70 (V): CA 58.395 58.395 60.063 -1.668 RESID 70 (V): CB 31.198 31.198 33.991 -2.793 RESID 70 (V): H 9.159 9.159 9.254 -0.095 RESID 71 (L): N 124.557 124.557 124.504 0.053 RESID 71 (L): HA 4.922 4.922 4.994 -0.072 RESID 71 (L): C 174.917 174.917 176.440 -1.523 RESID 71 (L): CA 51.830 51.830 53.488 -1.658 RESID 71 (L): CB 39.997 39.997 44.001 -4.004 RESID 71 (L): H 8.273 8.273 8.260 0.013 RESID 72 (R): N 123.440 123.440 126.131 -2.691 RESID 72 (R): HA 4.249 4.249 4.279 -0.030 RESID 72 (R): C 172.657 172.657 174.801 -2.144 RESID 72 (R): CA 52.746 52.746 56.628 -3.882 RESID 72 (R): CB 28.058 28.058 31.124 -3.066 RESID 72 (R): H 8.532 8.532 8.221 0.311 RESID 73 (L): N 124.189 124.189 127.180 -2.991 RESID 73 (L): HA 4.271 4.271 4.522 -0.251 RESID 73 (L): C 174.691 174.691 176.132 -1.441 RESID 73 (L): CA 52.361 52.361 54.581 -2.220 RESID 73 (L): CB 39.708 39.708 43.280 -3.572 RESID 73 (L): H 8.289 8.289 8.498 -0.209 RESID 74 (R): N 121.162 121.162 123.313 -2.151 RESID 74 (R): HA 4.247 4.247 4.778 -0.531 RESID 74 (R): C 173.901 173.901 176.785 -2.884 RESID 74 (R): CA 53.625 53.625 55.726 -2.101 RESID 74 (R): CB 28.134 28.134 31.620 -3.486 RESID 74 (R): H 8.268 8.268 8.339 -0.071 RESID 75 (G): N 110.230 110.230 107.776 2.454 RESID 75 (G): C 171.504 171.504 174.396 -2.892 RESID 75 (G): CA 42.404 42.404 45.474 -3.070 RESID 75 (G): H 8.367 8.367 9.106 -0.739 N HA C CA CB H RESID 3 (I): 1.609 -0.726 -4.084 -2.649 -2.286 -0.332 RESID 4 (F): -1.901 -0.007 -2.840 -3.450 -2.904 0.003 RESID 5 (V): -1.649 -0.057 -2.626 -3.011 -2.631 0.111 RESID 6 (K): -0.685 0.263 -2.002 -3.099 -2.170 -0.462 RESID 7 (T): -2.732 0.224 -2.501 -1.717 -2.564 0.329 RESID 8 (L): 1.747 -0.090 -1.877 -1.396 -1.131 0.133 RESID 9 (T): -2.356 0.153 -3.112 -2.754 -3.740 0.030 RESID 10 (G): -1.770 ----- -2.165 -2.345 ----- -0.302 RESID 11 (K): -1.688 0.235 -2.309 -3.918 -2.779 -0.228 RESID 12 (T): -1.295 -0.141 -3.087 -1.925 -1.899 0.495 RESID 13 (I): -1.914 0.078 -3.130 -2.895 -0.777 0.310 RESID 14 (T): -2.148 -0.092 -2.916 -2.547 -2.093 0.126 RESID 15 (L): -2.826 0.058 -2.658 -3.607 -1.529 0.123 RESID 16 (E): -0.601 -0.058 -2.791 -3.636 -6.154 -0.313 RESID 17 (V): -5.154 0.093 -2.321 -3.813 -1.348 0.632 RESID 18 (E): -3.404 ----- ----- ----- ----- -0.447 RESID 19 (P): ----- -0.121 -4.877 -2.719 -2.909 ----- RESID 20 (S): -7.020 0.027 -2.874 -4.112 -2.541 -0.678 RESID 21 (D): -2.062 0.062 -2.913 -3.323 -5.678 0.066 RESID 22 (T): -4.996 0.298 -2.596 -2.266 -2.644 0.225 RESID 23 (I): 0.089 -0.067 -1.616 -4.588 -5.320 -0.379 RESID 24 (E): 0.892 -0.110 -3.887 -3.500 -3.394 0.313 RESID 25 (N): 1.320 -0.127 -1.890 -2.337 -2.434 -0.076 RESID 26 (A): -1.166 -0.155 -3.081 -2.115 -5.182 0.476 RESID 27 (K): -1.615 ----- ----- ----- ----- 0.248 RESID 28 (A): ----- 0.082 -1.507 -2.661 -3.378 ----- RESID 29 (K): 0.361 0.100 -1.700 -2.816 -2.253 0.271 RESID 30 (I): 2.143 0.546 -1.731 -1.446 -3.750 0.306 RESID 31 (Q): 2.491 -0.382 -2.108 -1.969 -2.922 0.644 RESID 32 (D): -0.262 -0.206 -3.801 -3.005 -5.673 0.101 RESID 33 (K): -3.163 0.013 -2.538 -2.187 -1.567 0.178 RESID 34 (E): -2.404 0.091 -2.573 -3.214 -1.220 0.435 RESID 35 (G): 0.414 ----- -3.742 ----- ----- 0.418 RESID 36 (I): -5.820 ----- ----- ----- ----- -1.037 RESID 38 (P): ----- -0.308 -2.430 -1.400 -1.575 ----- RESID 39 (D): -4.653 -0.051 -2.865 -4.398 -5.956 0.215 RESID 40 (Q): 1.262 -0.215 -2.390 -1.802 -2.152 0.166 RESID 41 (Q): -1.700 ----- -2.968 ----- ----- 0.155 RESID 42 (R): -10.049 -0.173 -2.755 -2.680 -3.869 0.211 RESID 43 (L): -2.575 0.567 -3.816 -3.835 0.244 0.040 RESID 44 (I): -2.556 0.489 -1.060 -3.595 -2.825 -0.187 RESID 45 (F): -1.190 -0.018 -3.063 -1.602 -1.371 0.149 RESID 46 (A): -21.093 -0.104 -3.246 -2.965 -3.877 1.881 RESID 47 (G): -2.909 ----- -2.730 -1.822 ----- 0.443 RESID 48 (K): -1.541 0.059 -5.206 -4.339 -0.919 0.298 RESID 49 (Q): 1.864 0.301 -3.313 -4.366 -2.866 0.236 RESID 50 (L): 5.687 -0.350 -3.123 -3.345 -2.854 0.824 RESID 51 (E): 2.781 0.057 -3.834 -2.698 -4.226 -0.033 RESID 52 (D): -2.982 -0.160 -3.885 -2.989 -4.002 -0.331 RESID 53 (G): -1.408 ----- -2.681 -2.540 ----- 0.671 RESID 54 (R): -0.514 -0.217 -2.759 -3.044 -2.867 -0.745 RESID 55 (T): -5.944 -0.126 -1.670 -3.215 -1.473 -0.614 RESID 56 (L): -2.085 -0.221 -0.684 -1.099 -4.355 -0.115 RESID 57 (S): -2.571 -0.030 -1.124 -3.090 -2.819 0.203 RESID 58 (D): 1.656 -0.210 -3.197 -3.378 -5.809 0.119 RESID 59 (Y): -1.009 0.162 -3.392 -3.166 -1.924 -0.340 RESID 60 (N): -1.252 -0.109 -3.500 -2.313 -2.495 0.026 RESID 61 (I): -0.334 -0.467 -4.540 -2.871 -2.724 -0.996 RESID 62 (Q): -1.479 -0.010 -2.233 -4.074 -1.328 -0.779 RESID 63 (K): 1.995 -0.341 -3.557 -0.752 -3.381 0.329 RESID 64 (E): -3.047 -0.547 -3.359 -2.896 -5.517 0.435 RESID 65 (S): 2.238 -0.236 -4.848 0.000 -3.166 -0.028 RESID 66 (T): -5.336 0.495 -2.982 -3.385 -1.712 -0.065 RESID 67 (L): -2.059 0.243 -2.624 -2.474 -2.978 0.078 RESID 68 (H): -4.449 0.364 -4.180 -3.405 -2.275 -0.413 RESID 69 (L): -3.668 0.274 -2.562 -2.613 -0.722 -0.024 RESID 70 (V): -0.687 -0.012 3.489 -1.668 -2.793 -0.095 RESID 71 (L): 0.053 -0.072 -1.523 -1.658 -4.004 0.013 RESID 72 (R): -2.691 -0.030 -2.144 -3.882 -3.066 0.311 RESID 73 (L): -2.991 -0.251 -1.441 -2.220 -3.572 -0.209 RESID 74 (R): -2.151 -0.531 -2.884 -2.101 -3.486 -0.071 RESID 75 (G): 2.454 ----- -2.892 -3.070 ----- -0.739 DATA CS_STAT_INFO N RMS: 3.901 ppm Count: 70 Average Difference: 1.697 +/- 3.538 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 71 Average Difference: 0.014 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 2.954 ppm Count: 70 Average Difference: 2.713 +/- 1.176 ppm DATA CS_STAT_INFO CA RMS: 2.909 ppm Count: 68 Average Difference: 2.762 +/- 0.920 ppm DATA CS_STAT_INFO CB RMS: 3.264 ppm Count: 64 Average Difference: 2.944 +/- 1.421 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 70 Average Difference: -0.048 +/- 0.454 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 124.960 124.960 116.363 8.597 RESID 2 (Q): HA 5.089 5.089 4.959 0.130 RESID 2 (Q): C 172.479 172.479 173.150 -0.671 RESID 2 (Q): CA 52.320 52.320 55.416 -3.096 RESID 2 (Q): CB 28.181 28.181 32.126 -3.945 RESID 2 (Q): H 8.807 8.807 8.491 0.316 RESID 3 (I): N 116.556 116.556 113.662 2.894 RESID 3 (I): HA 4.178 4.178 4.468 -0.290 RESID 3 (I): C 169.813 169.813 173.451 -3.638 RESID 3 (I): CA 56.621 56.621 59.576 -2.955 RESID 3 (I): CB 39.105 39.105 41.596 -2.491 RESID 3 (I): H 8.237 8.237 8.095 0.142 RESID 4 (F): N 118.417 118.417 120.284 -1.867 RESID 4 (F): HA 5.499 5.499 5.376 0.123 RESID 4 (F): C 172.505 172.505 175.298 -2.793 RESID 4 (F): CA 52.824 52.824 56.474 -3.650 RESID 4 (F): CB 38.890 38.890 41.671 -2.781 RESID 4 (F): H 8.675 8.675 8.360 0.315 RESID 5 (V): N 120.755 120.755 123.191 -2.436 RESID 5 (V): HA 4.587 4.587 4.511 0.076 RESID 5 (V): C 172.070 172.070 174.397 -2.327 RESID 5 (V): CA 58.120 58.120 61.242 -3.122 RESID 5 (V): CB 32.048 32.048 34.615 -2.567 RESID 5 (V): H 9.190 9.190 9.121 0.069 RESID 6 (K): N 127.964 127.964 129.899 -1.935 RESID 6 (K): HA 5.238 5.238 4.955 0.283 RESID 6 (K): C 174.119 174.119 175.937 -1.818 RESID 6 (K): CA 51.871 51.871 54.661 -2.790 RESID 6 (K): CB 32.668 32.668 34.896 -2.228 RESID 6 (K): H 8.758 8.758 9.349 -0.591 RESID 7 (T): N 115.618 115.618 118.620 -3.002 RESID 7 (T): HA 4.912 4.912 5.085 -0.173 RESID 7 (T): C 173.994 173.994 176.552 -2.558 RESID 7 (T): CA 57.844 57.844 60.028 -2.184 RESID 7 (T): CB 68.137 68.137 70.747 -2.610 RESID 7 (T): H 8.573 8.573 8.224 0.349 RESID 8 (L): N 122.083 122.083 120.031 2.052 RESID 8 (L): HA 4.209 4.209 4.357 -0.148 RESID 8 (L): C 176.005 176.005 177.093 -1.088 RESID 8 (L): CA 55.656 55.656 57.431 -1.775 RESID 8 (L): CB 39.247 39.247 41.827 -2.580 RESID 8 (L): H 9.034 9.034 8.397 0.637 RESID 9 (T): N 105.803 105.803 107.199 -1.396 RESID 9 (T): HA 4.503 4.503 4.366 0.137 RESID 9 (T): C 172.624 172.624 175.209 -2.585 RESID 9 (T): CA 58.961 58.961 61.221 -2.260 RESID 9 (T): CB 66.541 66.541 68.249 -1.708 RESID 9 (T): H 7.582 7.582 7.605 -0.023 RESID 10 (G): N 109.254 109.254 111.393 -2.139 RESID 10 (G): C 171.405 171.405 173.058 -1.653 RESID 10 (G): CA 42.653 42.653 45.202 -2.549 RESID 10 (G): H 7.770 7.770 7.691 0.079 RESID 11 (K): N 121.278 121.278 123.654 -2.376 RESID 11 (K): HA 4.308 4.308 4.370 -0.062 RESID 11 (K): C 173.489 173.489 174.738 -1.249 RESID 11 (K): CA 53.385 53.385 55.306 -1.921 RESID 11 (K): CB 30.172 30.172 34.747 -4.575 RESID 11 (K): H 7.313 7.313 8.232 -0.919 RESID 12 (T): N 120.644 120.644 121.928 -1.284 RESID 12 (T): HA 4.972 4.972 4.778 0.194 RESID 12 (T): C 171.547 171.547 174.529 -2.982 RESID 12 (T): CA 59.880 59.880 62.658 -2.778 RESID 12 (T): CB 67.386 67.386 68.983 -1.597 RESID 12 (T): H 8.659 8.659 8.380 0.279 RESID 13 (I): N 125.497 125.497 128.648 -3.151 RESID 13 (I): HA 4.538 4.538 4.458 0.080 RESID 13 (I): C 172.300 172.300 175.481 -3.181 RESID 13 (I): CA 57.114 57.114 60.129 -3.015 RESID 13 (I): CB 38.695 38.695 39.908 -1.213 RESID 13 (I): H 9.169 9.169 8.975 0.194 RESID 14 (T): N 120.078 120.078 123.566 -3.488 RESID 14 (T): HA 4.883 4.883 4.903 -0.020 RESID 14 (T): C 170.915 170.915 173.746 -2.831 RESID 14 (T): CA 58.998 58.998 61.538 -2.540 RESID 14 (T): CB 67.221 67.221 69.631 -2.410 RESID 14 (T): H 8.596 8.596 8.433 0.163 RESID 15 (L): N 124.381 124.381 128.320 -3.939 RESID 15 (L): HA 4.756 4.756 4.694 0.062 RESID 15 (L): C 172.377 172.377 175.541 -3.164 RESID 15 (L): CA 50.001 50.001 52.419 -2.418 RESID 15 (L): CB 44.121 44.121 44.070 0.051 RESID 15 (L): H 8.706 8.706 8.499 0.207 RESID 16 (E): N 122.156 122.156 121.551 0.605 RESID 16 (E): HA 4.852 4.852 4.557 0.295 RESID 16 (E): C 172.785 172.785 174.924 -2.139 RESID 16 (E): CA 51.717 51.717 55.276 -3.559 RESID 16 (E): CB 25.232 25.232 30.364 -5.132 RESID 16 (E): H 8.259 8.259 8.480 -0.221 RESID 17 (V): N 115.706 115.706 116.849 -1.143 RESID 17 (V): HA 4.633 4.633 4.519 0.114 RESID 17 (V): C 171.495 171.495 174.523 -3.028 RESID 17 (V): CA 55.667 55.667 59.510 -3.843 RESID 17 (V): CB 33.215 33.215 34.582 -1.367 RESID 17 (V): H 8.631 8.631 8.186 0.445 RESID 18 (E): N 117.702 117.702 122.441 -4.739 RESID 18 (E): H 7.705 7.705 8.464 -0.759 RESID 19 (P): HA 4.037 4.037 4.444 -0.407 RESID 19 (P): C 172.411 172.411 176.164 -3.753 RESID 19 (P): CA 62.565 62.565 64.061 -1.496 RESID 19 (P): CB 29.354 29.354 31.975 -2.621 RESID 20 (S): N 104.376 104.376 111.386 -7.010 RESID 20 (S): HA 4.270 4.270 4.515 -0.245 RESID 20 (S): C 172.006 172.006 173.628 -1.622 RESID 20 (S): CA 54.697 54.697 57.270 -2.572 RESID 20 (S): CB 60.491 60.491 64.498 -4.007 RESID 20 (S): H 7.127 7.127 7.605 -0.478 RESID 21 (D): N 121.646 121.646 122.488 -0.842 RESID 21 (D): HA 4.714 4.714 4.876 -0.162 RESID 21 (D): C 172.786 172.786 176.066 -3.280 RESID 21 (D): CA 51.436 51.436 53.741 -2.305 RESID 21 (D): CB 36.288 36.288 43.447 -7.159 RESID 21 (D): H 7.890 7.890 7.824 0.066 RESID 22 (T): N 109.295 109.295 112.695 -3.400 RESID 22 (T): HA 4.833 4.833 4.500 0.333 RESID 22 (T): C 173.653 173.653 176.509 -2.856 RESID 22 (T): CA 57.439 57.439 60.368 -2.929 RESID 22 (T): CB 68.925 68.925 70.885 -1.960 RESID 22 (T): H 8.202 8.202 8.537 -0.335 RESID 23 (I): N 121.424 121.424 123.289 -1.865 RESID 23 (I): HA 3.596 3.596 3.737 -0.141 RESID 23 (I): C 176.250 176.250 177.682 -1.432 RESID 23 (I): CA 59.208 59.208 63.721 -4.513 RESID 23 (I): CB 31.692 31.692 37.540 -5.848 RESID 23 (I): H 8.450 8.450 8.630 -0.180 RESID 24 (E): N 120.359 120.359 120.353 0.006 RESID 24 (E): HA 3.814 3.814 3.929 -0.115 RESID 24 (E): C 175.008 175.008 178.916 -3.908 RESID 24 (E): CA 56.671 56.671 59.827 -3.156 RESID 24 (E): CB 25.586 25.586 29.237 -3.651 RESID 24 (E): H 8.802 8.802 8.065 0.737 RESID 25 (N): N 119.035 119.035 117.958 1.077 RESID 25 (N): HA 4.393 4.393 4.500 -0.107 RESID 25 (N): C 175.438 175.438 177.209 -1.771 RESID 25 (N): CA 53.655 53.655 56.375 -2.720 RESID 25 (N): CB 36.269 36.269 38.367 -2.098 RESID 25 (N): H 7.928 7.928 8.056 -0.128 RESID 26 (A): N 122.272 122.272 123.249 -0.977 RESID 26 (A): HA 3.811 3.811 3.908 -0.097 RESID 26 (A): C 176.256 176.256 179.290 -3.034 RESID 26 (A): CA 53.046 53.046 55.130 -2.084 RESID 26 (A): CB 13.254 13.254 18.356 -5.102 RESID 26 (A): H 7.949 7.949 7.601 0.348 RESID 27 (K): N 117.069 117.069 118.880 -1.811 RESID 27 (K): H 8.469 8.469 7.910 0.559 RESID 28 (A): HA 4.069 4.069 4.021 0.048 RESID 28 (A): C 177.699 177.699 179.507 -1.808 RESID 28 (A): CA 52.567 52.567 55.260 -2.693 RESID 28 (A): CB 14.953 14.953 18.287 -3.334 RESID 29 (K): N 119.644 119.644 119.036 0.608 RESID 29 (K): HA 4.101 4.101 3.972 0.129 RESID 29 (K): C 177.487 177.487 179.171 -1.684 RESID 29 (K): CA 56.825 56.825 59.739 -2.914 RESID 29 (K): CB 30.222 30.222 32.485 -2.263 RESID 29 (K): H 7.726 7.726 7.432 0.294 RESID 30 (I): N 121.905 121.905 120.132 1.773 RESID 30 (I): HA 4.182 4.182 3.641 0.541 RESID 30 (I): C 175.724 175.724 177.813 -2.089 RESID 30 (I): CA 63.545 63.545 65.073 -1.528 RESID 30 (I): CB 34.205 34.205 37.873 -3.668 RESID 30 (I): H 8.206 8.206 7.990 0.216 RESID 31 (Q): N 123.624 123.624 121.068 2.556 RESID 31 (Q): HA 3.736 3.736 4.090 -0.354 RESID 31 (Q): C 176.118 176.118 178.377 -2.259 RESID 31 (Q): CA 57.098 57.098 59.049 -1.951 RESID 31 (Q): CB 25.550 25.550 28.099 -2.549 RESID 31 (Q): H 8.597 8.597 8.243 0.354 RESID 32 (D): N 118.441 118.441 118.848 -0.407 RESID 32 (D): HA 4.314 4.314 4.495 -0.181 RESID 32 (D): C 173.568 173.568 177.954 -4.386 RESID 32 (D): CA 53.364 53.364 56.446 -3.082 RESID 32 (D): CB 35.153 35.153 41.012 -5.859 RESID 32 (D): H 7.994 7.994 8.025 -0.031 RESID 33 (K): N 115.568 115.568 118.626 -3.058 RESID 33 (K): HA 4.295 4.295 4.333 -0.038 RESID 33 (K): C 174.935 174.935 177.811 -2.876 RESID 33 (K): CA 55.431 55.431 57.719 -2.288 RESID 33 (K): CB 31.813 31.813 33.606 -1.793 RESID 33 (K): H 7.383 7.383 7.572 -0.189 RESID 34 (E): N 113.069 113.069 116.056 -2.987 RESID 34 (E): HA 4.619 4.619 4.450 0.169 RESID 34 (E): C 174.551 174.551 177.114 -2.563 RESID 34 (E): CA 52.222 52.222 56.222 -4.000 RESID 34 (E): CB 28.913 28.913 30.734 -1.821 RESID 34 (E): H 8.697 8.697 8.330 0.367 RESID 35 (G): N 108.734 108.734 109.358 -0.624 RESID 35 (G): C 170.888 170.888 174.201 -3.313 RESID 35 (G): H 8.564 8.564 8.234 0.330 RESID 36 (I): N 116.747 116.747 120.399 -3.652 RESID 36 (I): H 6.763 6.763 7.361 -0.598 RESID 38 (P): HA 3.992 3.992 4.252 -0.260 RESID 38 (P): C 175.657 175.657 178.608 -2.951 RESID 38 (P): CA 63.734 63.734 65.651 -1.917 RESID 38 (P): CB 30.159 30.159 31.647 -1.488 RESID 39 (D): N 113.150 113.150 117.312 -4.162 RESID 39 (D): HA 4.405 4.405 4.405 0.000 RESID 39 (D): C 173.637 173.637 177.110 -3.473 RESID 39 (D): CA 51.963 51.963 57.236 -5.273 RESID 39 (D): CB 34.299 34.299 40.169 -5.870 RESID 39 (D): H 8.758 8.758 8.660 0.098 RESID 40 (Q): N 118.365 118.365 116.060 2.305 RESID 40 (Q): HA 4.401 4.401 4.560 -0.159 RESID 40 (Q): C 172.173 172.173 174.516 -2.343 RESID 40 (Q): CA 52.926 52.926 54.815 -1.889 RESID 40 (Q): CB 27.423 27.423 29.611 -2.188 RESID 40 (Q): H 7.949 7.949 8.397 -0.448 RESID 41 (Q): N 117.813 117.813 119.170 -1.357 RESID 41 (Q): C 172.785 172.785 175.160 -2.375 RESID 41 (Q): H 7.490 7.490 7.443 0.047 RESID 42 (R): N 115.761 115.761 125.051 -9.290 RESID 42 (R): HA 4.427 4.427 4.679 -0.252 RESID 42 (R): C 171.412 171.412 173.959 -2.547 RESID 42 (R): CA 52.312 52.312 55.239 -2.927 RESID 42 (R): CB 28.635 28.635 32.729 -4.094 RESID 42 (R): H 8.631 8.631 8.396 0.235 RESID 43 (L): N 124.185 124.185 126.715 -2.530 RESID 43 (L): HA 5.294 5.294 4.949 0.345 RESID 43 (L): C 172.374 172.374 176.503 -4.129 RESID 43 (L): CA 50.854 50.854 54.596 -3.741 RESID 43 (L): CB 43.114 43.114 43.346 -0.232 RESID 43 (L): H 8.673 8.673 8.645 0.028 RESID 44 (I): N 122.386 122.386 122.576 -0.190 RESID 44 (I): HA 4.919 4.919 4.440 0.479 RESID 44 (I): C 173.248 173.248 174.401 -1.153 RESID 44 (I): CA 56.427 56.427 60.699 -4.272 RESID 44 (I): CB 39.130 39.130 42.133 -3.003 RESID 44 (I): H 8.970 8.970 8.467 0.503 RESID 45 (F): N 125.287 125.287 121.687 3.600 RESID 45 (F): HA 4.955 4.955 4.973 -0.018 RESID 45 (F): C 171.645 171.645 174.697 -3.052 RESID 45 (F): CA 54.395 54.395 56.663 -2.268 RESID 45 (F): CB 41.282 41.282 42.109 -0.827 RESID 45 (F): H 8.658 8.658 8.333 0.325 RESID 46 (A): N 100.596 100.596 122.538 -21.942 RESID 46 (A): HA 3.626 3.626 4.019 -0.393 RESID 46 (A): C 174.527 174.527 177.721 -3.194 RESID 46 (A): CA 49.877 49.877 52.904 -3.027 RESID 46 (A): CB 13.867 13.867 18.137 -4.270 RESID 46 (A): H 8.687 8.687 6.539 2.148 RESID 47 (G): N 102.825 102.825 106.591 -3.766 RESID 47 (G): C 171.138 171.138 173.940 -2.802 RESID 47 (G): CA 42.658 42.658 43.928 -1.270 RESID 47 (G): H 8.193 8.193 7.945 0.248 RESID 48 (K): N 121.451 121.451 121.329 0.122 RESID 48 (K): HA 4.542 4.542 4.401 0.141 RESID 48 (K): C 171.954 171.954 176.875 -4.921 RESID 48 (K): CA 51.653 51.653 56.155 -4.502 RESID 48 (K): CB 31.761 31.761 32.870 -1.109 RESID 48 (K): H 7.888 7.888 7.413 0.475 RESID 49 (Q): N 121.884 121.884 119.860 2.024 RESID 49 (Q): HA 4.418 4.418 4.153 0.265 RESID 49 (Q): C 173.073 173.073 175.839 -2.766 RESID 49 (Q): CA 52.999 52.999 56.087 -3.088 RESID 49 (Q): CB 26.041 26.041 29.273 -3.232 RESID 49 (Q): H 8.521 8.521 7.977 0.544 RESID 50 (L): N 125.208 125.208 117.939 7.269 RESID 50 (L): HA 3.946 3.946 4.062 -0.116 RESID 50 (L): C 173.823 173.823 176.044 -2.221 RESID 50 (L): CA 51.582 51.582 54.812 -3.230 RESID 50 (L): CB 38.906 38.906 42.077 -3.171 RESID 50 (L): H 8.427 8.427 8.201 0.226 RESID 51 (E): N 122.400 122.400 120.451 1.949 RESID 51 (E): HA 4.424 4.424 4.301 0.123 RESID 51 (E): C 173.730 173.730 177.770 -4.040 RESID 51 (E): CA 52.821 52.821 55.876 -3.055 RESID 51 (E): CB 27.076 27.076 30.598 -3.522 RESID 51 (E): H 8.333 8.333 8.416 -0.083 RESID 52 (D): N 119.615 119.615 122.220 -2.605 RESID 52 (D): HA 4.259 4.259 4.370 -0.111 RESID 52 (D): C 173.507 173.507 177.880 -4.373 RESID 52 (D): CA 53.536 53.536 56.437 -2.901 RESID 52 (D): CB 36.441 36.441 40.469 -4.028 RESID 52 (D): H 8.490 8.490 8.758 -0.268 RESID 53 (G): N 104.158 104.158 106.372 -2.214 RESID 53 (G): C 172.296 172.296 174.967 -2.671 RESID 53 (G): CA 42.633 42.633 45.904 -3.271 RESID 53 (G): H 8.622 8.622 8.452 0.170 RESID 54 (R): N 119.010 119.010 120.063 -1.053 RESID 54 (R): HA 4.468 4.468 4.728 -0.260 RESID 54 (R): C 172.237 172.237 175.494 -3.257 RESID 54 (R): CA 51.747 51.747 54.690 -2.943 RESID 54 (R): CB 29.572 29.572 32.509 -2.937 RESID 54 (R): H 7.397 7.397 7.889 -0.492 RESID 55 (T): N 106.762 106.762 112.450 -5.688 RESID 55 (T): HA 4.545 4.545 4.584 -0.039 RESID 55 (T): C 173.492 173.492 175.547 -2.055 RESID 55 (T): CA 57.122 57.122 60.694 -3.572 RESID 55 (T): CB 69.087 69.087 70.404 -1.317 RESID 55 (T): H 7.536 7.536 8.094 -0.558 RESID 56 (L): N 119.096 119.096 120.434 -1.338 RESID 56 (L): HA 3.962 3.962 4.162 -0.200 RESID 56 (L): C 178.169 178.169 179.417 -1.248 RESID 56 (L): CA 56.276 56.276 57.106 -0.830 RESID 56 (L): CB 37.245 37.245 41.784 -4.539 RESID 56 (L): H 8.258 8.258 8.296 -0.038 RESID 57 (S): N 113.389 113.389 114.994 -1.605 RESID 57 (S): HA 4.180 4.180 4.184 -0.004 RESID 57 (S): C 175.491 175.491 176.388 -0.897 RESID 57 (S): CA 57.967 57.967 61.140 -3.173 RESID 57 (S): CB 59.730 59.730 62.444 -2.713 RESID 57 (S): H 8.484 8.484 8.302 0.182 RESID 58 (D): N 122.795 122.795 121.330 1.465 RESID 58 (D): HA 4.274 4.274 4.478 -0.204 RESID 58 (D): C 173.529 173.529 176.891 -3.362 RESID 58 (D): CA 52.819 52.819 56.325 -3.506 RESID 58 (D): CB 34.660 34.660 40.464 -5.804 RESID 58 (D): H 7.893 7.893 8.217 -0.324 RESID 59 (Y): N 116.135 116.135 118.038 -1.903 RESID 59 (Y): HA 4.623 4.623 4.423 0.200 RESID 59 (Y): C 171.756 171.756 174.630 -2.874 RESID 59 (Y): CA 55.546 55.546 58.989 -3.443 RESID 59 (Y): CB 37.146 37.146 39.198 -2.052 RESID 59 (Y): H 7.243 7.243 7.583 -0.340 RESID 60 (N): N 115.660 115.660 116.150 -0.490 RESID 60 (N): HA 4.281 4.281 4.301 -0.020 RESID 60 (N): C 171.419 171.419 174.625 -3.206 RESID 60 (N): CA 51.470 51.470 54.119 -2.649 RESID 60 (N): CB 34.647 34.647 35.746 -1.099 RESID 60 (N): H 8.108 8.108 8.197 -0.089 RESID 61 (I): N 118.591 118.591 119.506 -0.915 RESID 61 (I): HA 3.259 3.259 3.714 -0.455 RESID 61 (I): C 171.673 171.673 176.110 -4.437 RESID 61 (I): CA 59.737 59.737 62.730 -2.993 RESID 61 (I): CB 34.117 34.117 37.812 -3.695 RESID 61 (I): H 7.031 7.031 8.178 -1.147 RESID 62 (Q): N 125.176 125.176 126.849 -1.673 RESID 62 (Q): HA 4.468 4.468 4.479 -0.011 RESID 62 (Q): C 172.907 172.907 175.613 -2.706 RESID 62 (Q): CA 50.947 50.947 54.843 -3.896 RESID 62 (Q): CB 29.300 29.300 30.212 -0.912 RESID 62 (Q): H 7.645 7.645 8.408 -0.763 RESID 63 (K): N 120.040 120.040 120.958 -0.918 RESID 63 (K): HA 3.910 3.910 3.951 -0.041 RESID 63 (K): C 173.589 173.589 176.668 -3.079 RESID 63 (K): CA 55.292 55.292 57.170 -1.879 RESID 63 (K): CB 29.920 29.920 32.468 -2.548 RESID 63 (K): H 8.416 8.416 8.439 -0.023 RESID 64 (E): N 113.699 113.699 115.050 -1.351 RESID 64 (E): HA 3.516 3.516 4.188 -0.672 RESID 64 (E): C 172.267 172.267 175.225 -2.958 RESID 64 (E): CA 54.715 54.715 57.902 -3.187 RESID 64 (E): CB 22.801 22.801 28.159 -5.358 RESID 64 (E): H 9.180 9.180 8.381 0.799 RESID 65 (S): N 115.564 115.564 113.613 1.951 RESID 65 (S): HA 4.531 4.531 4.747 -0.216 RESID 65 (S): C 169.375 169.375 174.605 -5.230 RESID 65 (S): CA 58.422 58.422 57.694 0.728 RESID 65 (S): CB 62.153 62.153 65.103 -2.950 RESID 65 (S): H 7.818 7.818 7.940 -0.122 RESID 66 (T): N 117.311 117.311 121.968 -4.657 RESID 66 (T): HA 5.106 5.106 4.714 0.392 RESID 66 (T): C 171.057 171.057 174.217 -3.160 RESID 66 (T): CA 59.814 59.814 62.929 -3.115 RESID 66 (T): CB 67.491 67.491 68.950 -1.459 RESID 66 (T): H 8.704 8.704 8.702 0.002 RESID 67 (L): N 127.157 127.157 129.145 -1.988 RESID 67 (L): HA 4.951 4.951 4.649 0.302 RESID 67 (L): C 173.090 173.090 175.720 -2.630 RESID 67 (L): CA 51.708 51.708 53.941 -2.233 RESID 67 (L): CB 41.391 41.391 44.803 -3.412 RESID 67 (L): H 9.318 9.318 8.935 0.383 RESID 68 (H): N 118.227 118.227 121.211 -2.984 RESID 68 (H): HA 5.170 5.170 5.091 0.079 RESID 68 (H): C 170.031 170.031 174.680 -4.649 RESID 68 (H): CA 52.064 52.064 55.635 -3.571 RESID 68 (H): CB 27.536 27.536 29.791 -2.255 RESID 68 (H): H 9.141 9.141 8.869 0.272 RESID 69 (L): N 124.847 124.847 128.385 -3.538 RESID 69 (L): HA 5.108 5.108 5.064 0.044 RESID 69 (L): C 172.304 172.304 175.053 -2.749 RESID 69 (L): CA 51.646 51.646 53.820 -2.174 RESID 69 (L): CB 41.603 41.603 43.109 -1.506 RESID 69 (L): H 8.332 8.332 8.874 -0.542 RESID 70 (V): N 128.173 128.173 128.021 0.152 RESID 70 (V): HA 4.450 4.450 4.445 0.005 RESID 70 (V): C 177.746 177.746 174.292 3.454 RESID 70 (V): CA 58.395 58.395 60.887 -2.492 RESID 70 (V): CB 31.198 31.198 35.729 -4.531 RESID 70 (V): H 9.159 9.159 9.139 0.020 RESID 71 (L): N 124.557 124.557 124.298 0.259 RESID 71 (L): HA 4.922 4.922 4.898 0.024 RESID 71 (L): C 174.917 174.917 176.631 -1.714 RESID 71 (L): CA 51.830 51.830 53.779 -1.949 RESID 71 (L): CB 39.997 39.997 42.507 -2.510 RESID 71 (L): H 8.273 8.273 8.332 -0.059 RESID 72 (R): N 123.440 123.440 125.190 -1.750 RESID 72 (R): HA 4.249 4.249 4.571 -0.322 RESID 72 (R): C 172.657 172.657 175.215 -2.558 RESID 72 (R): CA 52.746 52.746 55.821 -3.075 RESID 72 (R): CB 28.058 28.058 31.296 -3.237 RESID 72 (R): H 8.532 8.532 8.548 -0.016 RESID 73 (L): N 124.189 124.189 122.785 1.404 RESID 73 (L): HA 4.271 4.271 4.385 -0.114 RESID 73 (L): C 174.691 174.691 175.940 -1.249 RESID 73 (L): CA 52.361 52.361 54.973 -2.612 RESID 73 (L): CB 39.708 39.708 44.611 -4.903 RESID 73 (L): H 8.289 8.289 8.504 -0.215 RESID 74 (R): N 121.162 121.162 123.840 -2.678 RESID 74 (R): HA 4.247 4.247 4.726 -0.479 RESID 74 (R): C 173.901 173.901 176.090 -2.189 RESID 74 (R): CA 53.625 53.625 55.834 -2.209 RESID 74 (R): CB 28.134 28.134 31.133 -2.999 RESID 74 (R): H 8.268 8.268 8.505 -0.237 RESID 75 (G): N 110.230 110.230 110.419 -0.189 RESID 75 (G): C 171.504 171.504 174.265 -2.761 RESID 75 (G): CA 42.404 42.404 45.103 -2.699 RESID 75 (G): H 8.367 8.367 8.479 -0.112 N HA C CA CB H RESID 3 (I): 2.894 -0.290 -3.638 -2.955 -2.491 0.142 RESID 4 (F): -1.867 0.123 -2.793 -3.650 -2.781 0.315 RESID 5 (V): -2.436 0.076 -2.327 -3.122 -2.567 0.069 RESID 6 (K): -1.935 0.283 -1.818 -2.790 -2.228 -0.591 RESID 7 (T): -3.002 -0.173 -2.558 -2.184 -2.610 0.349 RESID 8 (L): 2.052 -0.148 -1.088 -1.775 -2.580 0.637 RESID 9 (T): -1.396 0.137 -2.585 -2.260 -1.708 -0.023 RESID 10 (G): -2.139 ----- -1.653 -2.549 ----- 0.079 RESID 11 (K): -2.376 -0.062 -1.249 -1.921 -4.575 -0.919 RESID 12 (T): -1.284 0.194 -2.982 -2.778 -1.597 0.279 RESID 13 (I): -3.151 0.080 -3.181 -3.015 -1.213 0.194 RESID 14 (T): -3.488 -0.020 -2.831 -2.540 -2.410 0.163 RESID 15 (L): -3.939 0.062 -3.164 -2.418 0.051 0.207 RESID 16 (E): 0.605 0.295 -2.139 -3.559 -5.132 -0.221 RESID 17 (V): -1.143 0.114 -3.028 -3.843 -1.367 0.445 RESID 18 (E): -4.739 ----- ----- ----- ----- -0.759 RESID 19 (P): ----- -0.407 -3.753 -1.496 -2.621 ----- RESID 20 (S): -7.010 -0.245 -1.622 -2.572 -4.007 -0.478 RESID 21 (D): -0.842 -0.162 -3.280 -2.305 -7.159 0.066 RESID 22 (T): -3.400 0.333 -2.856 -2.929 -1.960 -0.335 RESID 23 (I): -1.865 -0.141 -1.432 -4.513 -5.848 -0.180 RESID 24 (E): 0.006 -0.115 -3.908 -3.156 -3.651 0.737 RESID 25 (N): 1.077 -0.107 -1.771 -2.720 -2.098 -0.128 RESID 26 (A): -0.977 -0.097 -3.034 -2.084 -5.102 0.348 RESID 27 (K): -1.811 ----- ----- ----- ----- 0.559 RESID 28 (A): ----- 0.048 -1.808 -2.693 -3.334 ----- RESID 29 (K): 0.608 0.129 -1.684 -2.914 -2.263 0.294 RESID 30 (I): 1.773 0.541 -2.089 -1.528 -3.668 0.216 RESID 31 (Q): 2.556 -0.354 -2.259 -1.951 -2.549 0.354 RESID 32 (D): -0.407 -0.181 -4.386 -3.082 -5.859 -0.031 RESID 33 (K): -3.058 -0.038 -2.876 -2.288 -1.793 -0.189 RESID 34 (E): -2.987 0.169 -2.563 -4.000 -1.821 0.367 RESID 35 (G): -0.624 ----- -3.313 ----- ----- 0.330 RESID 36 (I): -3.652 ----- ----- ----- ----- -0.598 RESID 38 (P): ----- -0.260 -2.951 -1.917 -1.488 ----- RESID 39 (D): -4.162 0.000 -3.473 -5.273 -5.870 0.098 RESID 40 (Q): 2.305 -0.159 -2.343 -1.889 -2.188 -0.448 RESID 41 (Q): -1.357 ----- -2.375 ----- ----- 0.047 RESID 42 (R): -9.290 -0.252 -2.547 -2.927 -4.094 0.235 RESID 43 (L): -2.530 0.345 -4.129 -3.741 -0.232 0.028 RESID 44 (I): -0.190 0.479 -1.153 -4.272 -3.003 0.503 RESID 45 (F): 3.600 -0.018 -3.052 -2.268 -0.827 0.325 RESID 46 (A): -21.942 -0.393 -3.194 -3.027 -4.270 2.148 RESID 47 (G): -3.766 ----- -2.802 -1.270 ----- 0.248 RESID 48 (K): 0.122 0.141 -4.921 -4.502 -1.109 0.475 RESID 49 (Q): 2.024 0.265 -2.766 -3.088 -3.232 0.544 RESID 50 (L): 7.269 -0.116 -2.221 -3.230 -3.171 0.226 RESID 51 (E): 1.949 0.123 -4.040 -3.055 -3.522 -0.083 RESID 52 (D): -2.605 -0.111 -4.373 -2.901 -4.028 -0.268 RESID 53 (G): -2.214 ----- -2.671 -3.271 ----- 0.170 RESID 54 (R): -1.053 -0.260 -3.257 -2.943 -2.937 -0.492 RESID 55 (T): -5.688 -0.039 -2.055 -3.572 -1.317 -0.558 RESID 56 (L): -1.338 -0.200 -1.248 -0.830 -4.539 -0.038 RESID 57 (S): -1.605 -0.004 -0.897 -3.173 -2.713 0.182 RESID 58 (D): 1.465 -0.204 -3.362 -3.506 -5.804 -0.324 RESID 59 (Y): -1.903 0.200 -2.874 -3.443 -2.052 -0.340 RESID 60 (N): -0.490 -0.020 -3.206 -2.649 -1.099 -0.089 RESID 61 (I): -0.915 -0.455 -4.437 -2.993 -3.695 -1.147 RESID 62 (Q): -1.673 -0.011 -2.706 -3.896 -0.912 -0.763 RESID 63 (K): -0.918 -0.041 -3.079 -1.879 -2.548 -0.023 RESID 64 (E): -1.351 -0.672 -2.958 -3.187 -5.358 0.799 RESID 65 (S): 1.951 -0.216 -5.230 0.728 -2.950 -0.122 RESID 66 (T): -4.657 0.392 -3.160 -3.115 -1.459 0.002 RESID 67 (L): -1.988 0.302 -2.630 -2.233 -3.412 0.383 RESID 68 (H): -2.984 0.079 -4.649 -3.571 -2.255 0.272 RESID 69 (L): -3.538 0.044 -2.749 -2.174 -1.506 -0.542 RESID 70 (V): 0.152 0.005 3.454 -2.492 -4.531 0.020 RESID 71 (L): 0.259 0.024 -1.714 -1.949 -2.510 -0.059 RESID 72 (R): -1.750 -0.322 -2.558 -3.075 -3.237 -0.016 RESID 73 (L): 1.404 -0.114 -1.249 -2.612 -4.903 -0.215 RESID 74 (R): -2.678 -0.479 -2.189 -2.209 -2.999 -0.237 RESID 75 (G): -0.189 ----- -2.761 -2.699 ----- -0.112 DATA CS_STAT_INFO N RMS: 3.979 ppm Count: 70 Average Difference: 1.423 +/- 3.743 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 71 Average Difference: -0.013 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 2.904 ppm Count: 70 Average Difference: 2.641 +/- 1.216 ppm DATA CS_STAT_INFO CA RMS: 2.918 ppm Count: 68 Average Difference: 2.776 +/- 0.906 ppm DATA CS_STAT_INFO CB RMS: 3.338 ppm Count: 64 Average Difference: 2.979 +/- 1.519 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 70 Average Difference: -0.041 +/- 0.468 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 124.960 124.960 120.402 4.558 RESID 2 (Q): HA 5.089 5.089 5.190 -0.101 RESID 2 (Q): C 172.479 172.479 173.322 -0.843 RESID 2 (Q): CA 52.320 52.320 54.192 -1.872 RESID 2 (Q): CB 28.181 28.181 33.131 -4.950 RESID 2 (Q): H 8.807 8.807 8.067 0.740 RESID 3 (I): N 116.556 116.556 114.255 2.301 RESID 3 (I): HA 4.178 4.178 4.385 -0.207 RESID 3 (I): C 169.813 169.813 173.450 -3.637 RESID 3 (I): CA 56.621 56.621 60.222 -3.601 RESID 3 (I): CB 39.105 39.105 41.719 -2.614 RESID 3 (I): H 8.237 8.237 8.647 -0.410 RESID 4 (F): N 118.417 118.417 120.448 -2.031 RESID 4 (F): HA 5.499 5.499 5.549 -0.050 RESID 4 (F): C 172.505 172.505 175.557 -3.052 RESID 4 (F): CA 52.824 52.824 56.233 -3.409 RESID 4 (F): CB 38.890 38.890 41.934 -3.044 RESID 4 (F): H 8.675 8.675 8.724 -0.049 RESID 5 (V): N 120.755 120.755 122.276 -1.521 RESID 5 (V): HA 4.587 4.587 4.542 0.045 RESID 5 (V): C 172.070 172.070 174.277 -2.207 RESID 5 (V): CA 58.120 58.120 61.557 -3.437 RESID 5 (V): CB 32.048 32.048 34.730 -2.682 RESID 5 (V): H 9.190 9.190 9.168 0.022 RESID 6 (K): N 127.964 127.964 128.540 -0.576 RESID 6 (K): HA 5.238 5.238 4.878 0.360 RESID 6 (K): C 174.119 174.119 175.683 -1.564 RESID 6 (K): CA 51.871 51.871 54.711 -2.840 RESID 6 (K): CB 32.668 32.668 35.656 -2.988 RESID 6 (K): H 8.758 8.758 9.245 -0.487 RESID 7 (T): N 115.618 115.618 117.117 -1.499 RESID 7 (T): HA 4.912 4.912 5.065 -0.153 RESID 7 (T): C 173.994 173.994 176.761 -2.767 RESID 7 (T): CA 57.844 57.844 59.434 -1.589 RESID 7 (T): CB 68.137 68.137 71.220 -3.083 RESID 7 (T): H 8.573 8.573 8.571 0.002 RESID 8 (L): N 122.083 122.083 120.750 1.333 RESID 8 (L): HA 4.209 4.209 4.282 -0.073 RESID 8 (L): C 176.005 176.005 178.372 -2.367 RESID 8 (L): CA 55.656 55.656 57.275 -1.619 RESID 8 (L): CB 39.247 39.247 42.461 -3.214 RESID 8 (L): H 9.034 9.034 8.781 0.253 RESID 9 (T): N 105.803 105.803 108.194 -2.391 RESID 9 (T): HA 4.503 4.503 4.439 0.064 RESID 9 (T): C 172.624 172.624 175.424 -2.800 RESID 9 (T): CA 58.961 58.961 61.167 -2.206 RESID 9 (T): CB 66.541 66.541 69.999 -3.458 RESID 9 (T): H 7.582 7.582 7.740 -0.158 RESID 10 (G): N 109.254 109.254 111.100 -1.846 RESID 10 (G): C 171.405 171.405 173.345 -1.940 RESID 10 (G): CA 42.653 42.653 44.753 -2.100 RESID 10 (G): H 7.770 7.770 7.423 0.347 RESID 11 (K): N 121.278 121.278 122.970 -1.692 RESID 11 (K): HA 4.308 4.308 3.906 0.402 RESID 11 (K): C 173.489 173.489 174.985 -1.496 RESID 11 (K): CA 53.385 53.385 56.536 -3.151 RESID 11 (K): CB 30.172 30.172 32.138 -1.966 RESID 11 (K): H 7.313 7.313 8.439 -1.126 RESID 12 (T): N 120.644 120.644 117.418 3.226 RESID 12 (T): HA 4.972 4.972 4.679 0.293 RESID 12 (T): C 171.547 171.547 175.004 -3.457 RESID 12 (T): CA 59.880 59.880 62.547 -2.667 RESID 12 (T): CB 67.386 67.386 69.300 -1.914 RESID 12 (T): H 8.659 8.659 7.971 0.688 RESID 13 (I): N 125.497 125.497 127.759 -2.262 RESID 13 (I): HA 4.538 4.538 4.517 0.021 RESID 13 (I): C 172.300 172.300 175.380 -3.080 RESID 13 (I): CA 57.114 57.114 59.868 -2.755 RESID 13 (I): CB 38.695 38.695 39.926 -1.231 RESID 13 (I): H 9.169 9.169 8.881 0.288 RESID 14 (T): N 120.078 120.078 121.205 -1.127 RESID 14 (T): HA 4.883 4.883 5.021 -0.138 RESID 14 (T): C 170.915 170.915 173.843 -2.928 RESID 14 (T): CA 58.998 58.998 61.933 -2.935 RESID 14 (T): CB 67.221 67.221 69.528 -2.307 RESID 14 (T): H 8.596 8.596 8.431 0.165 RESID 15 (L): N 124.381 124.381 128.321 -3.940 RESID 15 (L): HA 4.756 4.756 4.680 0.076 RESID 15 (L): C 172.377 172.377 175.035 -2.658 RESID 15 (L): CA 50.001 50.001 53.272 -3.271 RESID 15 (L): CB 44.121 44.121 46.072 -1.951 RESID 15 (L): H 8.706 8.706 8.829 -0.123 RESID 16 (E): N 122.156 122.156 122.133 0.023 RESID 16 (E): HA 4.852 4.852 4.796 0.056 RESID 16 (E): C 172.785 172.785 175.826 -3.041 RESID 16 (E): CA 51.717 51.717 55.442 -3.725 RESID 16 (E): CB 25.232 25.232 30.473 -5.241 RESID 16 (E): H 8.259 8.259 8.624 -0.365 RESID 17 (V): N 115.706 115.706 119.089 -3.383 RESID 17 (V): HA 4.633 4.633 4.429 0.204 RESID 17 (V): C 171.495 171.495 174.225 -2.730 RESID 17 (V): CA 55.667 55.667 59.808 -4.141 RESID 17 (V): CB 33.215 33.215 34.428 -1.212 RESID 17 (V): H 8.631 8.631 7.958 0.673 RESID 18 (E): N 117.702 117.702 119.558 -1.856 RESID 18 (E): H 7.705 7.705 8.298 -0.593 RESID 19 (P): HA 4.037 4.037 4.471 -0.434 RESID 19 (P): C 172.411 172.411 176.140 -3.729 RESID 19 (P): CA 62.565 62.565 63.957 -1.392 RESID 19 (P): CB 29.354 29.354 32.079 -2.725 RESID 20 (S): N 104.376 104.376 111.750 -7.374 RESID 20 (S): HA 4.270 4.270 4.506 -0.236 RESID 20 (S): C 172.006 172.006 173.976 -1.970 RESID 20 (S): CA 54.697 54.697 57.598 -2.901 RESID 20 (S): CB 60.491 60.491 64.312 -3.821 RESID 20 (S): H 7.127 7.127 7.635 -0.508 RESID 21 (D): N 121.646 121.646 124.054 -2.408 RESID 21 (D): HA 4.714 4.714 4.797 -0.083 RESID 21 (D): C 172.786 172.786 175.634 -2.848 RESID 21 (D): CA 51.436 51.436 54.275 -2.839 RESID 21 (D): CB 36.288 36.288 42.754 -6.466 RESID 21 (D): H 7.890 7.890 7.837 0.053 RESID 22 (T): N 109.295 109.295 111.992 -2.697 RESID 22 (T): HA 4.833 4.833 4.451 0.382 RESID 22 (T): C 173.653 173.653 176.158 -2.505 RESID 22 (T): CA 57.439 57.439 60.349 -2.910 RESID 22 (T): CB 68.925 68.925 70.607 -1.682 RESID 22 (T): H 8.202 8.202 8.060 0.142 RESID 23 (I): N 121.424 121.424 120.318 1.106 RESID 23 (I): HA 3.596 3.596 3.889 -0.293 RESID 23 (I): C 176.250 176.250 177.455 -1.205 RESID 23 (I): CA 59.208 59.208 62.518 -3.310 RESID 23 (I): CB 31.692 31.692 36.534 -4.842 RESID 23 (I): H 8.450 8.450 8.595 -0.145 RESID 24 (E): N 120.359 120.359 120.728 -0.369 RESID 24 (E): HA 3.814 3.814 3.981 -0.167 RESID 24 (E): C 175.008 175.008 179.347 -4.339 RESID 24 (E): CA 56.671 56.671 60.194 -3.523 RESID 24 (E): CB 25.586 25.586 28.831 -3.244 RESID 24 (E): H 8.802 8.802 8.740 0.062 RESID 25 (N): N 119.035 119.035 117.776 1.259 RESID 25 (N): HA 4.393 4.393 4.497 -0.104 RESID 25 (N): C 175.438 175.438 177.386 -1.948 RESID 25 (N): CA 53.655 53.655 56.165 -2.510 RESID 25 (N): CB 36.269 36.269 38.615 -2.346 RESID 25 (N): H 7.928 7.928 7.643 0.285 RESID 26 (A): N 122.272 122.272 122.959 -0.687 RESID 26 (A): HA 3.811 3.811 4.034 -0.223 RESID 26 (A): C 176.256 176.256 179.356 -3.100 RESID 26 (A): CA 53.046 53.046 54.903 -1.857 RESID 26 (A): CB 13.254 13.254 18.596 -5.342 RESID 26 (A): H 7.949 7.949 7.421 0.528 RESID 27 (K): N 117.069 117.069 119.147 -2.078 RESID 27 (K): H 8.469 8.469 8.394 0.075 RESID 28 (A): HA 4.069 4.069 4.067 0.002 RESID 28 (A): C 177.699 177.699 179.304 -1.605 RESID 28 (A): CA 52.567 52.567 55.053 -2.486 RESID 28 (A): CB 14.953 14.953 18.279 -3.326 RESID 29 (K): N 119.644 119.644 119.268 0.376 RESID 29 (K): HA 4.101 4.101 4.022 0.079 RESID 29 (K): C 177.487 177.487 178.995 -1.508 RESID 29 (K): CA 56.825 56.825 59.309 -2.485 RESID 29 (K): CB 30.222 30.222 32.435 -2.213 RESID 29 (K): H 7.726 7.726 7.351 0.375 RESID 30 (I): N 121.905 121.905 119.795 2.110 RESID 30 (I): HA 4.182 4.182 3.680 0.502 RESID 30 (I): C 175.724 175.724 177.420 -1.696 RESID 30 (I): CA 63.545 63.545 65.519 -1.974 RESID 30 (I): CB 34.205 34.205 37.981 -3.776 RESID 30 (I): H 8.206 8.206 7.575 0.631 RESID 31 (Q): N 123.624 123.624 121.047 2.577 RESID 31 (Q): HA 3.736 3.736 4.114 -0.378 RESID 31 (Q): C 176.118 176.118 177.631 -1.513 RESID 31 (Q): CA 57.098 57.098 59.264 -2.166 RESID 31 (Q): CB 25.550 25.550 28.592 -3.042 RESID 31 (Q): H 8.597 8.597 8.067 0.530 RESID 32 (D): N 118.441 118.441 118.350 0.091 RESID 32 (D): HA 4.314 4.314 4.485 -0.171 RESID 32 (D): C 173.568 173.568 178.189 -4.621 RESID 32 (D): CA 53.364 53.364 56.550 -3.186 RESID 32 (D): CB 35.153 35.153 40.739 -5.586 RESID 32 (D): H 7.994 7.994 7.814 0.180 RESID 33 (K): N 115.568 115.568 118.917 -3.349 RESID 33 (K): HA 4.295 4.295 4.306 -0.011 RESID 33 (K): C 174.935 174.935 177.966 -3.031 RESID 33 (K): CA 55.431 55.431 58.012 -2.581 RESID 33 (K): CB 31.813 31.813 33.419 -1.606 RESID 33 (K): H 7.383 7.383 7.581 -0.198 RESID 34 (E): N 113.069 113.069 116.149 -3.080 RESID 34 (E): HA 4.619 4.619 4.428 0.191 RESID 34 (E): C 174.551 174.551 177.473 -2.922 RESID 34 (E): CA 52.222 52.222 56.019 -3.797 RESID 34 (E): CB 28.913 28.913 29.968 -1.055 RESID 34 (E): H 8.697 8.697 8.472 0.225 RESID 35 (G): N 108.734 108.734 109.049 -0.315 RESID 35 (G): C 170.888 170.888 174.293 -3.405 RESID 35 (G): H 8.564 8.564 8.007 0.557 RESID 36 (I): N 116.747 116.747 120.752 -4.005 RESID 36 (I): H 6.763 6.763 7.375 -0.612 RESID 38 (P): HA 3.992 3.992 4.316 -0.324 RESID 38 (P): C 175.657 175.657 177.878 -2.221 RESID 38 (P): CA 63.734 63.734 65.048 -1.314 RESID 38 (P): CB 30.159 30.159 32.205 -2.046 RESID 39 (D): N 113.150 113.150 117.424 -4.274 RESID 39 (D): HA 4.405 4.405 4.413 -0.008 RESID 39 (D): C 173.637 173.637 177.074 -3.437 RESID 39 (D): CA 51.963 51.963 56.003 -4.040 RESID 39 (D): CB 34.299 34.299 40.211 -5.912 RESID 39 (D): H 8.758 8.758 8.302 0.456 RESID 40 (Q): N 118.365 118.365 117.338 1.027 RESID 40 (Q): HA 4.401 4.401 4.332 0.069 RESID 40 (Q): C 172.173 172.173 175.211 -3.038 RESID 40 (Q): CA 52.926 52.926 55.763 -2.837 RESID 40 (Q): CB 27.423 27.423 28.412 -0.989 RESID 40 (Q): H 7.949 7.949 8.122 -0.173 RESID 41 (Q): N 117.813 117.813 119.175 -1.362 RESID 41 (Q): C 172.785 172.785 174.848 -2.063 RESID 41 (Q): H 7.490 7.490 7.276 0.214 RESID 42 (R): N 115.761 115.761 123.835 -8.074 RESID 42 (R): HA 4.427 4.427 4.667 -0.240 RESID 42 (R): C 171.412 171.412 173.972 -2.560 RESID 42 (R): CA 52.312 52.312 55.081 -2.769 RESID 42 (R): CB 28.635 28.635 32.880 -4.245 RESID 42 (R): H 8.631 8.631 8.319 0.312 RESID 43 (L): N 124.185 124.185 127.210 -3.025 RESID 43 (L): HA 5.294 5.294 4.800 0.494 RESID 43 (L): C 172.374 172.374 176.350 -3.976 RESID 43 (L): CA 50.854 50.854 54.756 -3.902 RESID 43 (L): CB 43.114 43.114 43.223 -0.109 RESID 43 (L): H 8.673 8.673 8.652 0.021 RESID 44 (I): N 122.386 122.386 125.586 -3.200 RESID 44 (I): HA 4.919 4.919 4.519 0.400 RESID 44 (I): C 173.248 173.248 174.197 -0.949 RESID 44 (I): CA 56.427 56.427 60.804 -4.377 RESID 44 (I): CB 39.130 39.130 42.365 -3.235 RESID 44 (I): H 8.970 8.970 8.289 0.681 RESID 45 (F): N 125.287 125.287 121.903 3.384 RESID 45 (F): HA 4.955 4.955 5.049 -0.094 RESID 45 (F): C 171.645 171.645 174.589 -2.944 RESID 45 (F): CA 54.395 54.395 56.371 -1.976 RESID 45 (F): CB 41.282 41.282 42.372 -1.090 RESID 45 (F): H 8.658 8.658 8.333 0.325 RESID 46 (A): N 100.596 100.596 122.311 -21.715 RESID 46 (A): HA 3.626 3.626 3.803 -0.177 RESID 46 (A): C 174.527 174.527 178.180 -3.653 RESID 46 (A): CA 49.877 49.877 53.243 -3.366 RESID 46 (A): CB 13.867 13.867 17.991 -4.123 RESID 46 (A): H 8.687 8.687 6.362 2.325 RESID 47 (G): N 102.825 102.825 104.837 -2.012 RESID 47 (G): C 171.138 171.138 173.737 -2.599 RESID 47 (G): CA 42.658 42.658 43.394 -0.736 RESID 47 (G): H 8.193 8.193 8.167 0.026 RESID 48 (K): N 121.451 121.451 118.823 2.628 RESID 48 (K): HA 4.542 4.542 3.903 0.639 RESID 48 (K): C 171.954 171.954 176.067 -4.113 RESID 48 (K): CA 51.653 51.653 56.979 -5.326 RESID 48 (K): CB 31.761 31.761 31.050 0.711 RESID 48 (K): H 7.888 7.888 7.107 0.781 RESID 49 (Q): N 121.884 121.884 123.810 -1.926 RESID 49 (Q): HA 4.418 4.418 4.492 -0.074 RESID 49 (Q): C 173.073 173.073 174.937 -1.864 RESID 49 (Q): CA 52.999 52.999 55.562 -2.563 RESID 49 (Q): CB 26.041 26.041 29.417 -3.376 RESID 49 (Q): H 8.521 8.521 8.381 0.140 RESID 50 (L): N 125.208 125.208 124.236 0.972 RESID 50 (L): HA 3.946 3.946 4.313 -0.367 RESID 50 (L): C 173.823 173.823 176.238 -2.415 RESID 50 (L): CA 51.582 51.582 54.981 -3.399 RESID 50 (L): CB 38.906 38.906 40.150 -1.244 RESID 50 (L): H 8.427 8.427 8.380 0.047 RESID 51 (E): N 122.400 122.400 121.395 1.005 RESID 51 (E): HA 4.424 4.424 4.513 -0.089 RESID 51 (E): C 173.730 173.730 176.390 -2.660 RESID 51 (E): CA 52.821 52.821 55.304 -2.483 RESID 51 (E): CB 27.076 27.076 31.215 -4.139 RESID 51 (E): H 8.333 8.333 8.101 0.232 RESID 52 (D): N 119.615 119.615 122.505 -2.890 RESID 52 (D): HA 4.259 4.259 4.523 -0.264 RESID 52 (D): C 173.507 173.507 177.510 -4.003 RESID 52 (D): CA 53.536 53.536 56.076 -2.540 RESID 52 (D): CB 36.441 36.441 40.885 -4.444 RESID 52 (D): H 8.490 8.490 8.675 -0.185 RESID 53 (G): N 104.158 104.158 109.564 -5.406 RESID 53 (G): C 172.296 172.296 174.357 -2.061 RESID 53 (G): CA 42.633 42.633 45.602 -2.969 RESID 53 (G): H 8.622 8.622 8.608 0.014 RESID 54 (R): N 119.010 119.010 120.142 -1.132 RESID 54 (R): HA 4.468 4.468 4.550 -0.082 RESID 54 (R): C 172.237 172.237 175.186 -2.949 RESID 54 (R): CA 51.747 51.747 55.764 -4.017 RESID 54 (R): CB 29.572 29.572 31.305 -1.733 RESID 54 (R): H 7.397 7.397 8.166 -0.769 RESID 55 (T): N 106.762 106.762 112.081 -5.319 RESID 55 (T): HA 4.545 4.545 4.655 -0.110 RESID 55 (T): C 173.492 173.492 175.990 -2.498 RESID 55 (T): CA 57.122 57.122 59.455 -2.333 RESID 55 (T): CB 69.087 69.087 71.672 -2.585 RESID 55 (T): H 7.536 7.536 8.056 -0.520 RESID 56 (L): N 119.096 119.096 121.946 -2.850 RESID 56 (L): HA 3.962 3.962 4.122 -0.160 RESID 56 (L): C 178.169 178.169 179.030 -0.861 RESID 56 (L): CA 56.276 56.276 58.102 -1.826 RESID 56 (L): CB 37.245 37.245 40.480 -3.235 RESID 56 (L): H 8.258 8.258 8.694 -0.436 RESID 57 (S): N 113.389 113.389 114.743 -1.354 RESID 57 (S): HA 4.180 4.180 4.299 -0.119 RESID 57 (S): C 175.491 175.491 176.665 -1.174 RESID 57 (S): CA 57.967 57.967 61.396 -3.429 RESID 57 (S): CB 59.730 59.730 62.299 -2.569 RESID 57 (S): H 8.484 8.484 8.357 0.127 RESID 58 (D): N 122.795 122.795 121.484 1.311 RESID 58 (D): HA 4.274 4.274 4.535 -0.261 RESID 58 (D): C 173.529 173.529 177.290 -3.761 RESID 58 (D): CA 52.819 52.819 56.451 -3.632 RESID 58 (D): CB 34.660 34.660 40.856 -6.196 RESID 58 (D): H 7.893 7.893 7.811 0.082 RESID 59 (Y): N 116.135 116.135 117.849 -1.714 RESID 59 (Y): HA 4.623 4.623 4.488 0.135 RESID 59 (Y): C 171.756 171.756 174.709 -2.953 RESID 59 (Y): CA 55.546 55.546 59.172 -3.626 RESID 59 (Y): CB 37.146 37.146 38.722 -1.576 RESID 59 (Y): H 7.243 7.243 7.493 -0.250 RESID 60 (N): N 115.660 115.660 115.960 -0.300 RESID 60 (N): HA 4.281 4.281 4.323 -0.042 RESID 60 (N): C 171.419 171.419 174.617 -3.198 RESID 60 (N): CA 51.470 51.470 54.170 -2.700 RESID 60 (N): CB 34.647 34.647 35.894 -1.247 RESID 60 (N): H 8.108 8.108 8.174 -0.066 RESID 61 (I): N 118.591 118.591 118.718 -0.127 RESID 61 (I): HA 3.259 3.259 3.679 -0.420 RESID 61 (I): C 171.673 171.673 176.184 -4.511 RESID 61 (I): CA 59.737 59.737 62.927 -3.190 RESID 61 (I): CB 34.117 34.117 37.632 -3.515 RESID 61 (I): H 7.031 7.031 8.186 -1.155 RESID 62 (Q): N 125.176 125.176 126.224 -1.048 RESID 62 (Q): HA 4.468 4.468 4.479 -0.011 RESID 62 (Q): C 172.907 172.907 175.699 -2.792 RESID 62 (Q): CA 50.947 50.947 54.818 -3.871 RESID 62 (Q): CB 29.300 29.300 30.885 -1.585 RESID 62 (Q): H 7.645 7.645 8.463 -0.818 RESID 63 (K): N 120.040 120.040 118.473 1.567 RESID 63 (K): HA 3.910 3.910 4.251 -0.341 RESID 63 (K): C 173.589 173.589 176.880 -3.291 RESID 63 (K): CA 55.292 55.292 56.046 -0.754 RESID 63 (K): CB 29.920 29.920 33.033 -3.113 RESID 63 (K): H 8.416 8.416 8.378 0.038 RESID 64 (E): N 113.699 113.699 116.191 -2.492 RESID 64 (E): HA 3.516 3.516 4.135 -0.619 RESID 64 (E): C 172.267 172.267 175.605 -3.338 RESID 64 (E): CA 54.715 54.715 57.826 -3.111 RESID 64 (E): CB 22.801 22.801 28.243 -5.442 RESID 64 (E): H 9.180 9.180 8.578 0.602 RESID 65 (S): N 115.564 115.564 113.967 1.597 RESID 65 (S): HA 4.531 4.531 4.685 -0.154 RESID 65 (S): C 169.375 169.375 174.240 -4.865 RESID 65 (S): CA 58.422 58.422 58.482 -0.060 RESID 65 (S): CB 62.153 62.153 64.532 -2.379 RESID 65 (S): H 7.818 7.818 7.739 0.079 RESID 66 (T): N 117.311 117.311 121.531 -4.220 RESID 66 (T): HA 5.106 5.106 4.604 0.502 RESID 66 (T): C 171.057 171.057 173.991 -2.934 RESID 66 (T): CA 59.814 59.814 62.497 -2.683 RESID 66 (T): CB 67.491 67.491 68.899 -1.408 RESID 66 (T): H 8.704 8.704 8.781 -0.077 RESID 67 (L): N 127.157 127.157 128.687 -1.530 RESID 67 (L): HA 4.951 4.951 4.634 0.317 RESID 67 (L): C 173.090 173.090 175.774 -2.684 RESID 67 (L): CA 51.708 51.708 53.950 -2.242 RESID 67 (L): CB 41.391 41.391 44.516 -3.125 RESID 67 (L): H 9.318 9.318 9.219 0.099 RESID 68 (H): N 118.227 118.227 122.657 -4.430 RESID 68 (H): HA 5.170 5.170 4.785 0.385 RESID 68 (H): C 170.031 170.031 174.396 -4.365 RESID 68 (H): CA 52.064 52.064 55.843 -3.779 RESID 68 (H): CB 27.536 27.536 29.733 -2.197 RESID 68 (H): H 9.141 9.141 9.028 0.113 RESID 69 (L): N 124.847 124.847 128.708 -3.861 RESID 69 (L): HA 5.108 5.108 4.918 0.190 RESID 69 (L): C 172.304 172.304 174.906 -2.602 RESID 69 (L): CA 51.646 51.646 53.764 -2.118 RESID 69 (L): CB 41.603 41.603 42.483 -0.880 RESID 69 (L): H 8.332 8.332 8.968 -0.636 RESID 70 (V): N 128.173 128.173 128.950 -0.777 RESID 70 (V): HA 4.450 4.450 4.486 -0.036 RESID 70 (V): C 177.746 177.746 173.960 3.786 RESID 70 (V): CA 58.395 58.395 61.298 -2.903 RESID 70 (V): CB 31.198 31.198 34.294 -3.096 RESID 70 (V): H 9.159 9.159 8.842 0.317 RESID 71 (L): N 124.557 124.557 123.405 1.152 RESID 71 (L): HA 4.922 4.922 5.141 -0.219 RESID 71 (L): C 174.917 174.917 176.354 -1.437 RESID 71 (L): CA 51.830 51.830 53.551 -1.721 RESID 71 (L): CB 39.997 39.997 44.982 -4.985 RESID 71 (L): H 8.273 8.273 8.272 0.001 RESID 72 (R): N 123.440 123.440 124.311 -0.871 RESID 72 (R): HA 4.249 4.249 4.339 -0.090 RESID 72 (R): C 172.657 172.657 176.046 -3.389 RESID 72 (R): CA 52.746 52.746 55.072 -2.325 RESID 72 (R): CB 28.058 28.058 29.287 -1.229 RESID 72 (R): H 8.532 8.532 8.563 -0.031 RESID 73 (L): N 124.189 124.189 125.085 -0.896 RESID 73 (L): HA 4.271 4.271 4.202 0.069 RESID 73 (L): C 174.691 174.691 177.071 -2.380 RESID 73 (L): CA 52.361 52.361 55.297 -2.936 RESID 73 (L): CB 39.708 39.708 42.573 -2.865 RESID 73 (L): H 8.289 8.289 8.322 -0.033 RESID 74 (R): N 121.162 121.162 123.003 -1.841 RESID 74 (R): HA 4.247 4.247 4.516 -0.269 RESID 74 (R): C 173.901 173.901 176.433 -2.532 RESID 74 (R): CA 53.625 53.625 55.664 -2.039 RESID 74 (R): CB 28.134 28.134 29.951 -1.817 RESID 74 (R): H 8.268 8.268 8.541 -0.273 RESID 75 (G): N 110.230 110.230 112.122 -1.892 RESID 75 (G): C 171.504 171.504 174.973 -3.469 RESID 75 (G): CA 42.404 42.404 44.258 -1.854 RESID 75 (G): H 8.367 8.367 8.530 -0.163 N HA C CA CB H RESID 3 (I): 2.301 -0.207 -3.637 -3.601 -2.614 -0.410 RESID 4 (F): -2.031 -0.050 -3.052 -3.409 -3.044 -0.049 RESID 5 (V): -1.521 0.045 -2.207 -3.437 -2.682 0.022 RESID 6 (K): -0.576 0.360 -1.564 -2.840 -2.988 -0.487 RESID 7 (T): -1.499 -0.153 -2.767 -1.589 -3.083 0.002 RESID 8 (L): 1.333 -0.073 -2.367 -1.619 -3.214 0.253 RESID 9 (T): -2.391 0.064 -2.800 -2.206 -3.458 -0.158 RESID 10 (G): -1.846 ----- -1.940 -2.100 ----- 0.347 RESID 11 (K): -1.692 0.402 -1.496 -3.151 -1.966 -1.126 RESID 12 (T): 3.226 0.293 -3.457 -2.667 -1.914 0.688 RESID 13 (I): -2.262 0.021 -3.080 -2.755 -1.231 0.288 RESID 14 (T): -1.127 -0.138 -2.928 -2.935 -2.307 0.165 RESID 15 (L): -3.940 0.076 -2.658 -3.271 -1.951 -0.123 RESID 16 (E): 0.023 0.056 -3.041 -3.725 -5.241 -0.365 RESID 17 (V): -3.383 0.204 -2.730 -4.141 -1.212 0.673 RESID 18 (E): -1.856 ----- ----- ----- ----- -0.593 RESID 19 (P): ----- -0.434 -3.729 -1.392 -2.725 ----- RESID 20 (S): -7.374 -0.236 -1.970 -2.901 -3.821 -0.508 RESID 21 (D): -2.408 -0.083 -2.848 -2.839 -6.466 0.053 RESID 22 (T): -2.697 0.382 -2.505 -2.910 -1.682 0.142 RESID 23 (I): 1.106 -0.293 -1.205 -3.310 -4.842 -0.145 RESID 24 (E): -0.369 -0.167 -4.339 -3.523 -3.244 0.062 RESID 25 (N): 1.259 -0.104 -1.948 -2.510 -2.346 0.285 RESID 26 (A): -0.687 -0.223 -3.100 -1.857 -5.342 0.528 RESID 27 (K): -2.078 ----- ----- ----- ----- 0.075 RESID 28 (A): ----- 0.002 -1.605 -2.486 -3.326 ----- RESID 29 (K): 0.376 0.079 -1.508 -2.485 -2.213 0.375 RESID 30 (I): 2.110 0.502 -1.696 -1.974 -3.776 0.631 RESID 31 (Q): 2.577 -0.378 -1.513 -2.166 -3.042 0.530 RESID 32 (D): 0.091 -0.171 -4.621 -3.186 -5.586 0.180 RESID 33 (K): -3.349 -0.011 -3.031 -2.581 -1.606 -0.198 RESID 34 (E): -3.080 0.191 -2.922 -3.797 -1.055 0.225 RESID 35 (G): -0.315 ----- -3.405 ----- ----- 0.557 RESID 36 (I): -4.005 ----- ----- ----- ----- -0.612 RESID 38 (P): ----- -0.324 -2.221 -1.314 -2.046 ----- RESID 39 (D): -4.274 -0.008 -3.437 -4.040 -5.912 0.456 RESID 40 (Q): 1.027 0.069 -3.038 -2.837 -0.989 -0.173 RESID 41 (Q): -1.362 ----- -2.063 ----- ----- 0.214 RESID 42 (R): -8.074 -0.240 -2.560 -2.769 -4.245 0.312 RESID 43 (L): -3.025 0.494 -3.976 -3.902 -0.109 0.021 RESID 44 (I): -3.200 0.400 -0.949 -4.377 -3.235 0.681 RESID 45 (F): 3.384 -0.094 -2.944 -1.976 -1.090 0.325 RESID 46 (A): -21.715 -0.177 -3.653 -3.366 -4.123 2.325 RESID 47 (G): -2.012 ----- -2.599 -0.736 ----- 0.026 RESID 48 (K): 2.628 0.639 -4.113 -5.326 0.711 0.781 RESID 49 (Q): -1.926 -0.074 -1.864 -2.563 -3.376 0.140 RESID 50 (L): 0.972 -0.367 -2.415 -3.399 -1.244 0.047 RESID 51 (E): 1.005 -0.089 -2.660 -2.483 -4.139 0.232 RESID 52 (D): -2.890 -0.264 -4.003 -2.540 -4.444 -0.185 RESID 53 (G): -5.406 ----- -2.061 -2.969 ----- 0.014 RESID 54 (R): -1.132 -0.082 -2.949 -4.017 -1.733 -0.769 RESID 55 (T): -5.319 -0.110 -2.498 -2.333 -2.585 -0.520 RESID 56 (L): -2.850 -0.160 -0.861 -1.826 -3.235 -0.436 RESID 57 (S): -1.354 -0.119 -1.174 -3.429 -2.569 0.127 RESID 58 (D): 1.311 -0.261 -3.761 -3.632 -6.196 0.082 RESID 59 (Y): -1.714 0.135 -2.953 -3.626 -1.576 -0.250 RESID 60 (N): -0.300 -0.042 -3.198 -2.700 -1.247 -0.066 RESID 61 (I): -0.127 -0.420 -4.511 -3.190 -3.515 -1.155 RESID 62 (Q): -1.048 -0.011 -2.792 -3.871 -1.585 -0.818 RESID 63 (K): 1.567 -0.341 -3.291 -0.754 -3.113 0.038 RESID 64 (E): -2.492 -0.619 -3.338 -3.111 -5.442 0.602 RESID 65 (S): 1.597 -0.154 -4.865 -0.060 -2.379 0.079 RESID 66 (T): -4.220 0.502 -2.934 -2.683 -1.408 -0.077 RESID 67 (L): -1.530 0.317 -2.684 -2.242 -3.125 0.099 RESID 68 (H): -4.430 0.385 -4.365 -3.779 -2.197 0.113 RESID 69 (L): -3.861 0.190 -2.602 -2.118 -0.880 -0.636 RESID 70 (V): -0.777 -0.036 3.786 -2.903 -3.096 0.317 RESID 71 (L): 1.152 -0.219 -1.437 -1.721 -4.985 0.001 RESID 72 (R): -0.871 -0.090 -3.389 -2.325 -1.229 -0.031 RESID 73 (L): -0.896 0.069 -2.380 -2.936 -2.865 -0.033 RESID 74 (R): -1.841 -0.269 -2.532 -2.039 -1.817 -0.273 RESID 75 (G): -1.892 ----- -3.469 -1.854 ----- -0.163 DATA CS_STAT_INFO N RMS: 3.749 ppm Count: 70 Average Difference: 1.535 +/- 3.446 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 71 Average Difference: -0.022 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 2.907 ppm Count: 70 Average Difference: 2.647 +/- 1.210 ppm DATA CS_STAT_INFO CA RMS: 2.898 ppm Count: 68 Average Difference: 2.750 +/- 0.922 ppm DATA CS_STAT_INFO CB RMS: 3.249 ppm Count: 64 Average Difference: 2.874 +/- 1.527 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 70 Average Difference: -0.050 +/- 0.501 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 124.960 124.960 120.576 4.384 RESID 2 (Q): HA 5.089 5.089 5.270 -0.181 RESID 2 (Q): C 172.479 172.479 173.782 -1.303 RESID 2 (Q): CA 52.320 52.320 54.002 -1.682 RESID 2 (Q): CB 28.181 28.181 32.677 -4.496 RESID 2 (Q): H 8.807 8.807 8.275 0.532 RESID 3 (I): N 116.556 116.556 113.883 2.673 RESID 3 (I): HA 4.178 4.178 4.348 -0.170 RESID 3 (I): C 169.813 169.813 173.349 -3.536 RESID 3 (I): CA 56.621 56.621 60.151 -3.530 RESID 3 (I): CB 39.105 39.105 41.776 -2.671 RESID 3 (I): H 8.237 8.237 8.585 -0.348 RESID 4 (F): N 118.417 118.417 120.426 -2.009 RESID 4 (F): HA 5.499 5.499 5.519 -0.020 RESID 4 (F): C 172.505 172.505 175.300 -2.795 RESID 4 (F): CA 52.824 52.824 55.808 -2.984 RESID 4 (F): CB 38.890 38.890 41.955 -3.065 RESID 4 (F): H 8.675 8.675 8.881 -0.206 RESID 5 (V): N 120.755 120.755 122.462 -1.707 RESID 5 (V): HA 4.587 4.587 4.549 0.038 RESID 5 (V): C 172.070 172.070 174.846 -2.776 RESID 5 (V): CA 58.120 58.120 61.375 -3.255 RESID 5 (V): CB 32.048 32.048 34.357 -2.309 RESID 5 (V): H 9.190 9.190 9.203 -0.013 RESID 6 (K): N 127.964 127.964 129.401 -1.437 RESID 6 (K): HA 5.238 5.238 4.959 0.279 RESID 6 (K): C 174.119 174.119 176.195 -2.076 RESID 6 (K): CA 51.871 51.871 53.707 -1.836 RESID 6 (K): CB 32.668 32.668 34.282 -1.614 RESID 6 (K): H 8.758 8.758 9.270 -0.512 RESID 7 (T): N 115.618 115.618 117.460 -1.842 RESID 7 (T): HA 4.912 4.912 5.247 -0.335 RESID 7 (T): C 173.994 173.994 176.591 -2.597 RESID 7 (T): CA 57.844 57.844 59.838 -1.994 RESID 7 (T): CB 68.137 68.137 70.760 -2.623 RESID 7 (T): H 8.573 8.573 8.182 0.391 RESID 8 (L): N 122.083 122.083 121.714 0.369 RESID 8 (L): HA 4.209 4.209 4.285 -0.076 RESID 8 (L): C 176.005 176.005 176.947 -0.942 RESID 8 (L): CA 55.656 55.656 57.542 -1.886 RESID 8 (L): CB 39.247 39.247 41.800 -2.553 RESID 8 (L): H 9.034 9.034 8.350 0.684 RESID 9 (T): N 105.803 105.803 107.744 -1.941 RESID 9 (T): HA 4.503 4.503 4.379 0.124 RESID 9 (T): C 172.624 172.624 175.276 -2.652 RESID 9 (T): CA 58.961 58.961 60.713 -1.752 RESID 9 (T): CB 66.541 66.541 68.259 -1.718 RESID 9 (T): H 7.582 7.582 7.523 0.059 RESID 10 (G): N 109.254 109.254 110.808 -1.554 RESID 10 (G): C 171.405 171.405 173.235 -1.830 RESID 10 (G): CA 42.653 42.653 45.190 -2.537 RESID 10 (G): H 7.770 7.770 7.830 -0.060 RESID 11 (K): N 121.278 121.278 123.958 -2.680 RESID 11 (K): HA 4.308 4.308 4.347 -0.039 RESID 11 (K): C 173.489 173.489 174.692 -1.203 RESID 11 (K): CA 53.385 53.385 55.324 -1.939 RESID 11 (K): CB 30.172 30.172 34.931 -4.759 RESID 11 (K): H 7.313 7.313 8.237 -0.924 RESID 12 (T): N 120.644 120.644 122.583 -1.939 RESID 12 (T): HA 4.972 4.972 4.899 0.073 RESID 12 (T): C 171.547 171.547 174.451 -2.904 RESID 12 (T): CA 59.880 59.880 62.040 -2.160 RESID 12 (T): CB 67.386 67.386 68.977 -1.591 RESID 12 (T): H 8.659 8.659 8.309 0.350 RESID 13 (I): N 125.497 125.497 128.131 -2.634 RESID 13 (I): HA 4.538 4.538 4.519 0.019 RESID 13 (I): C 172.300 172.300 175.400 -3.100 RESID 13 (I): CA 57.114 57.114 59.961 -2.847 RESID 13 (I): CB 38.695 38.695 40.081 -1.386 RESID 13 (I): H 9.169 9.169 8.885 0.284 RESID 14 (T): N 120.078 120.078 121.798 -1.720 RESID 14 (T): HA 4.883 4.883 4.942 -0.059 RESID 14 (T): C 170.915 170.915 173.913 -2.998 RESID 14 (T): CA 58.998 58.998 61.915 -2.917 RESID 14 (T): CB 67.221 67.221 69.493 -2.272 RESID 14 (T): H 8.596 8.596 8.418 0.178 RESID 15 (L): N 124.381 124.381 127.991 -3.610 RESID 15 (L): HA 4.756 4.756 4.692 0.064 RESID 15 (L): C 172.377 172.377 175.538 -3.161 RESID 15 (L): CA 50.001 50.001 53.458 -3.457 RESID 15 (L): CB 44.121 44.121 45.332 -1.211 RESID 15 (L): H 8.706 8.706 8.646 0.060 RESID 16 (E): N 122.156 122.156 122.125 0.031 RESID 16 (E): HA 4.852 4.852 4.793 0.059 RESID 16 (E): C 172.785 172.785 175.885 -3.100 RESID 16 (E): CA 51.717 51.717 55.730 -4.013 RESID 16 (E): CB 25.232 25.232 30.681 -5.449 RESID 16 (E): H 8.259 8.259 8.538 -0.279 RESID 17 (V): N 115.706 115.706 119.191 -3.485 RESID 17 (V): HA 4.633 4.633 4.556 0.077 RESID 17 (V): C 171.495 171.495 173.970 -2.475 RESID 17 (V): CA 55.667 55.667 59.373 -3.706 RESID 17 (V): CB 33.215 33.215 34.566 -1.351 RESID 17 (V): H 8.631 8.631 7.791 0.840 RESID 18 (E): N 117.702 117.702 119.091 -1.389 RESID 18 (E): H 7.705 7.705 8.160 -0.455 RESID 19 (P): HA 4.037 4.037 4.488 -0.451 RESID 19 (P): C 172.411 172.411 176.038 -3.627 RESID 19 (P): CA 62.565 62.565 63.960 -1.395 RESID 19 (P): CB 29.354 29.354 31.890 -2.535 RESID 20 (S): N 104.376 104.376 111.055 -6.679 RESID 20 (S): HA 4.270 4.270 4.472 -0.202 RESID 20 (S): C 172.006 172.006 174.170 -2.164 RESID 20 (S): CA 54.697 54.697 57.507 -2.810 RESID 20 (S): CB 60.491 60.491 64.263 -3.772 RESID 20 (S): H 7.127 7.127 7.644 -0.517 RESID 21 (D): N 121.646 121.646 123.965 -2.319 RESID 21 (D): HA 4.714 4.714 4.929 -0.215 RESID 21 (D): C 172.786 172.786 176.155 -3.369 RESID 21 (D): CA 51.436 51.436 53.837 -2.401 RESID 21 (D): CB 36.288 36.288 42.492 -6.204 RESID 21 (D): H 7.890 7.890 7.930 -0.040 RESID 22 (T): N 109.295 109.295 110.908 -1.613 RESID 22 (T): HA 4.833 4.833 4.524 0.309 RESID 22 (T): C 173.653 173.653 176.227 -2.574 RESID 22 (T): CA 57.439 57.439 60.403 -2.964 RESID 22 (T): CB 68.925 68.925 70.565 -1.640 RESID 22 (T): H 8.202 8.202 8.038 0.164 RESID 23 (I): N 121.424 121.424 121.655 -0.231 RESID 23 (I): HA 3.596 3.596 3.957 -0.361 RESID 23 (I): C 176.250 176.250 178.100 -1.850 RESID 23 (I): CA 59.208 59.208 62.987 -3.779 RESID 23 (I): CB 31.692 31.692 36.683 -4.991 RESID 23 (I): H 8.450 8.450 8.711 -0.261 RESID 24 (E): N 120.359 120.359 119.602 0.757 RESID 24 (E): HA 3.814 3.814 4.082 -0.268 RESID 24 (E): C 175.008 175.008 178.911 -3.903 RESID 24 (E): CA 56.671 56.671 59.806 -3.135 RESID 24 (E): CB 25.586 25.586 28.883 -3.297 RESID 24 (E): H 8.802 8.802 8.894 -0.092 RESID 25 (N): N 119.035 119.035 118.374 0.661 RESID 25 (N): HA 4.393 4.393 4.498 -0.105 RESID 25 (N): C 175.438 175.438 177.226 -1.788 RESID 25 (N): CA 53.655 53.655 55.554 -1.899 RESID 25 (N): CB 36.269 36.269 38.639 -2.370 RESID 25 (N): H 7.928 7.928 7.674 0.254 RESID 26 (A): N 122.272 122.272 122.880 -0.608 RESID 26 (A): HA 3.811 3.811 3.982 -0.171 RESID 26 (A): C 176.256 176.256 179.177 -2.921 RESID 26 (A): CA 53.046 53.046 54.814 -1.768 RESID 26 (A): CB 13.254 13.254 18.386 -5.132 RESID 26 (A): H 7.949 7.949 7.528 0.421 RESID 27 (K): N 117.069 117.069 118.248 -1.179 RESID 27 (K): H 8.469 8.469 7.777 0.692 RESID 28 (A): HA 4.069 4.069 4.110 -0.041 RESID 28 (A): C 177.699 177.699 179.430 -1.731 RESID 28 (A): CA 52.567 52.567 55.129 -2.562 RESID 28 (A): CB 14.953 14.953 18.121 -3.168 RESID 29 (K): N 119.644 119.644 117.806 1.838 RESID 29 (K): HA 4.101 4.101 4.054 0.047 RESID 29 (K): C 177.487 177.487 178.935 -1.448 RESID 29 (K): CA 56.825 56.825 58.653 -1.827 RESID 29 (K): CB 30.222 30.222 31.875 -1.653 RESID 29 (K): H 7.726 7.726 7.373 0.353 RESID 30 (I): N 121.905 121.905 120.390 1.515 RESID 30 (I): HA 4.182 4.182 3.690 0.492 RESID 30 (I): C 175.724 175.724 177.818 -2.094 RESID 30 (I): CA 63.545 63.545 64.978 -1.433 RESID 30 (I): CB 34.205 34.205 37.888 -3.683 RESID 30 (I): H 8.206 8.206 7.495 0.711 RESID 31 (Q): N 123.624 123.624 121.162 2.462 RESID 31 (Q): HA 3.736 3.736 4.135 -0.399 RESID 31 (Q): C 176.118 176.118 178.344 -2.226 RESID 31 (Q): CA 57.098 57.098 59.151 -2.053 RESID 31 (Q): CB 25.550 25.550 28.551 -3.001 RESID 31 (Q): H 8.597 8.597 8.216 0.381 RESID 32 (D): N 118.441 118.441 118.974 -0.533 RESID 32 (D): HA 4.314 4.314 4.514 -0.200 RESID 32 (D): C 173.568 173.568 177.765 -4.197 RESID 32 (D): CA 53.364 53.364 56.460 -3.096 RESID 32 (D): CB 35.153 35.153 40.744 -5.591 RESID 32 (D): H 7.994 7.994 7.914 0.080 RESID 33 (K): N 115.568 115.568 118.868 -3.300 RESID 33 (K): HA 4.295 4.295 4.337 -0.042 RESID 33 (K): C 174.935 174.935 177.881 -2.946 RESID 33 (K): CA 55.431 55.431 57.666 -2.235 RESID 33 (K): CB 31.813 31.813 33.573 -1.760 RESID 33 (K): H 7.383 7.383 7.437 -0.054 RESID 34 (E): N 113.069 113.069 115.983 -2.914 RESID 34 (E): HA 4.619 4.619 4.451 0.168 RESID 34 (E): C 174.551 174.551 177.297 -2.746 RESID 34 (E): CA 52.222 52.222 56.254 -4.032 RESID 34 (E): CB 28.913 28.913 30.589 -1.676 RESID 34 (E): H 8.697 8.697 8.418 0.279 RESID 35 (G): N 108.734 108.734 109.158 -0.424 RESID 35 (G): C 170.888 170.888 174.203 -3.315 RESID 35 (G): H 8.564 8.564 8.267 0.297 RESID 36 (I): N 116.747 116.747 120.956 -4.209 RESID 36 (I): H 6.763 6.763 7.336 -0.573 RESID 38 (P): HA 3.992 3.992 4.098 -0.106 RESID 38 (P): C 175.657 175.657 178.607 -2.950 RESID 38 (P): CA 63.734 63.734 65.835 -2.101 RESID 38 (P): CB 30.159 30.159 31.710 -1.551 RESID 39 (D): N 113.150 113.150 115.504 -2.354 RESID 39 (D): HA 4.405 4.405 4.448 -0.043 RESID 39 (D): C 173.637 173.637 177.022 -3.385 RESID 39 (D): CA 51.963 51.963 56.191 -4.228 RESID 39 (D): CB 34.299 34.299 40.554 -6.255 RESID 39 (D): H 8.758 8.758 8.575 0.183 RESID 40 (Q): N 118.365 118.365 115.966 2.399 RESID 40 (Q): HA 4.401 4.401 4.544 -0.143 RESID 40 (Q): C 172.173 172.173 174.607 -2.434 RESID 40 (Q): CA 52.926 52.926 55.179 -2.253 RESID 40 (Q): CB 27.423 27.423 29.963 -2.540 RESID 40 (Q): H 7.949 7.949 8.106 -0.157 RESID 41 (Q): N 117.813 117.813 119.189 -1.376 RESID 41 (Q): C 172.785 172.785 174.954 -2.169 RESID 41 (Q): H 7.490 7.490 7.499 -0.009 RESID 42 (R): N 115.761 115.761 123.586 -7.825 RESID 42 (R): HA 4.427 4.427 4.653 -0.226 RESID 42 (R): C 171.412 171.412 173.986 -2.574 RESID 42 (R): CA 52.312 52.312 55.061 -2.749 RESID 42 (R): CB 28.635 28.635 32.843 -4.208 RESID 42 (R): H 8.631 8.631 8.261 0.370 RESID 43 (L): N 124.185 124.185 127.208 -3.023 RESID 43 (L): HA 5.294 5.294 4.829 0.465 RESID 43 (L): C 172.374 172.374 176.242 -3.868 RESID 43 (L): CA 50.854 50.854 54.508 -3.654 RESID 43 (L): CB 43.114 43.114 43.291 -0.177 RESID 43 (L): H 8.673 8.673 8.641 0.032 RESID 44 (I): N 122.386 122.386 126.532 -4.146 RESID 44 (I): HA 4.919 4.919 4.494 0.425 RESID 44 (I): C 173.248 173.248 174.180 -0.932 RESID 44 (I): CA 56.427 56.427 60.846 -4.419 RESID 44 (I): CB 39.130 39.130 41.564 -2.434 RESID 44 (I): H 8.970 8.970 8.561 0.409 RESID 45 (F): N 125.287 125.287 126.138 -0.851 RESID 45 (F): HA 4.955 4.955 4.970 -0.015 RESID 45 (F): C 171.645 171.645 174.621 -2.976 RESID 45 (F): CA 54.395 54.395 56.697 -2.302 RESID 45 (F): CB 41.282 41.282 41.382 -0.100 RESID 45 (F): H 8.658 8.658 8.465 0.193 RESID 46 (A): N 100.596 100.596 122.334 -21.738 RESID 46 (A): HA 3.626 3.626 3.921 -0.295 RESID 46 (A): C 174.527 174.527 177.542 -3.015 RESID 46 (A): CA 49.877 49.877 51.793 -1.916 RESID 46 (A): CB 13.867 13.867 17.549 -3.682 RESID 46 (A): H 8.687 8.687 6.399 2.288 RESID 47 (G): N 102.825 102.825 107.118 -4.293 RESID 47 (G): C 171.138 171.138 173.665 -2.527 RESID 47 (G): CA 42.658 42.658 44.603 -1.945 RESID 47 (G): H 8.193 8.193 7.993 0.200 RESID 48 (K): N 121.451 121.451 120.239 1.212 RESID 48 (K): HA 4.542 4.542 4.588 -0.046 RESID 48 (K): C 171.954 171.954 176.329 -4.375 RESID 48 (K): CA 51.653 51.653 55.979 -4.326 RESID 48 (K): CB 31.761 31.761 32.900 -1.139 RESID 48 (K): H 7.888 7.888 7.405 0.483 RESID 49 (Q): N 121.884 121.884 119.642 2.242 RESID 49 (Q): HA 4.418 4.418 4.233 0.185 RESID 49 (Q): C 173.073 173.073 176.318 -3.245 RESID 49 (Q): CA 52.999 52.999 56.957 -3.958 RESID 49 (Q): CB 26.041 26.041 29.188 -3.147 RESID 49 (Q): H 8.521 8.521 8.430 0.091 RESID 50 (L): N 125.208 125.208 119.152 6.056 RESID 50 (L): HA 3.946 3.946 4.329 -0.383 RESID 50 (L): C 173.823 173.823 176.759 -2.936 RESID 50 (L): CA 51.582 51.582 54.465 -2.883 RESID 50 (L): CB 38.906 38.906 41.923 -3.017 RESID 50 (L): H 8.427 8.427 7.694 0.733 RESID 51 (E): N 122.400 122.400 119.019 3.381 RESID 51 (E): HA 4.424 4.424 4.406 0.018 RESID 51 (E): C 173.730 173.730 177.228 -3.498 RESID 51 (E): CA 52.821 52.821 55.812 -2.991 RESID 51 (E): CB 27.076 27.076 31.208 -4.132 RESID 51 (E): H 8.333 8.333 8.395 -0.062 RESID 52 (D): N 119.615 119.615 122.665 -3.050 RESID 52 (D): HA 4.259 4.259 4.352 -0.093 RESID 52 (D): C 173.507 173.507 177.772 -4.265 RESID 52 (D): CA 53.536 53.536 57.023 -3.487 RESID 52 (D): CB 36.441 36.441 40.617 -4.176 RESID 52 (D): H 8.490 8.490 8.783 -0.293 RESID 53 (G): N 104.158 104.158 107.318 -3.160 RESID 53 (G): C 172.296 172.296 174.989 -2.693 RESID 53 (G): CA 42.633 42.633 46.026 -3.393 RESID 53 (G): H 8.622 8.622 8.574 0.048 RESID 54 (R): N 119.010 119.010 120.338 -1.328 RESID 54 (R): HA 4.468 4.468 4.669 -0.201 RESID 54 (R): C 172.237 172.237 175.234 -2.997 RESID 54 (R): CA 51.747 51.747 55.213 -3.466 RESID 54 (R): CB 29.572 29.572 31.490 -1.918 RESID 54 (R): H 7.397 7.397 7.912 -0.515 RESID 55 (T): N 106.762 106.762 112.702 -5.940 RESID 55 (T): HA 4.545 4.545 4.485 0.060 RESID 55 (T): C 173.492 173.492 175.833 -2.341 RESID 55 (T): CA 57.122 57.122 60.408 -3.286 RESID 55 (T): CB 69.087 69.087 70.372 -1.285 RESID 55 (T): H 7.536 7.536 8.205 -0.669 RESID 56 (L): N 119.096 119.096 121.163 -2.067 RESID 56 (L): HA 3.962 3.962 4.190 -0.228 RESID 56 (L): C 178.169 178.169 179.255 -1.086 RESID 56 (L): CA 56.276 56.276 57.672 -1.396 RESID 56 (L): CB 37.245 37.245 41.599 -4.354 RESID 56 (L): H 8.258 8.258 8.407 -0.149 RESID 57 (S): N 113.389 113.389 114.815 -1.426 RESID 57 (S): HA 4.180 4.180 4.228 -0.048 RESID 57 (S): C 175.491 175.491 176.300 -0.809 RESID 57 (S): CA 57.967 57.967 61.381 -3.414 RESID 57 (S): CB 59.730 59.730 62.542 -2.812 RESID 57 (S): H 8.484 8.484 8.198 0.286 RESID 58 (D): N 122.795 122.795 121.442 1.353 RESID 58 (D): HA 4.274 4.274 4.457 -0.183 RESID 58 (D): C 173.529 173.529 177.097 -3.568 RESID 58 (D): CA 52.819 52.819 56.203 -3.384 RESID 58 (D): CB 34.660 34.660 40.686 -6.026 RESID 58 (D): H 7.893 7.893 8.093 -0.200 RESID 59 (Y): N 116.135 116.135 118.367 -2.232 RESID 59 (Y): HA 4.623 4.623 4.532 0.091 RESID 59 (Y): C 171.756 171.756 174.881 -3.125 RESID 59 (Y): CA 55.546 55.546 58.886 -3.340 RESID 59 (Y): CB 37.146 37.146 38.995 -1.849 RESID 59 (Y): H 7.243 7.243 7.597 -0.354 RESID 60 (N): N 115.660 115.660 116.312 -0.652 RESID 60 (N): HA 4.281 4.281 4.296 -0.015 RESID 60 (N): C 171.419 171.419 174.627 -3.208 RESID 60 (N): CA 51.470 51.470 54.142 -2.672 RESID 60 (N): CB 34.647 34.647 35.547 -0.900 RESID 60 (N): H 8.108 8.108 8.254 -0.146 RESID 61 (I): N 118.591 118.591 119.226 -0.635 RESID 61 (I): HA 3.259 3.259 3.902 -0.643 RESID 61 (I): C 171.673 171.673 176.174 -4.501 RESID 61 (I): CA 59.737 59.737 63.065 -3.328 RESID 61 (I): CB 34.117 34.117 37.884 -3.767 RESID 61 (I): H 7.031 7.031 8.184 -1.153 RESID 62 (Q): N 125.176 125.176 126.894 -1.718 RESID 62 (Q): HA 4.468 4.468 4.512 -0.044 RESID 62 (Q): C 172.907 172.907 175.592 -2.685 RESID 62 (Q): CA 50.947 50.947 54.874 -3.927 RESID 62 (Q): CB 29.300 29.300 30.258 -0.958 RESID 62 (Q): H 7.645 7.645 8.561 -0.916 RESID 63 (K): N 120.040 120.040 120.801 -0.761 RESID 63 (K): HA 3.910 3.910 4.086 -0.176 RESID 63 (K): C 173.589 173.589 177.798 -4.209 RESID 63 (K): CA 55.292 55.292 56.708 -1.416 RESID 63 (K): CB 29.920 29.920 32.560 -2.640 RESID 63 (K): H 8.416 8.416 8.616 -0.200 RESID 64 (E): N 113.699 113.699 115.615 -1.916 RESID 64 (E): HA 3.516 3.516 4.050 -0.534 RESID 64 (E): C 172.267 172.267 175.830 -3.563 RESID 64 (E): CA 54.715 54.715 57.799 -3.084 RESID 64 (E): CB 22.801 22.801 29.152 -6.351 RESID 64 (E): H 9.180 9.180 8.654 0.526 RESID 65 (S): N 115.564 115.564 113.859 1.705 RESID 65 (S): HA 4.531 4.531 4.596 -0.065 RESID 65 (S): C 169.375 169.375 174.219 -4.844 RESID 65 (S): CA 58.422 58.422 59.032 -0.610 RESID 65 (S): CB 62.153 62.153 64.392 -2.239 RESID 65 (S): H 7.818 7.818 7.487 0.331 RESID 66 (T): N 117.311 117.311 121.272 -3.961 RESID 66 (T): HA 5.106 5.106 4.730 0.376 RESID 66 (T): C 171.057 171.057 174.006 -2.949 RESID 66 (T): CA 59.814 59.814 62.167 -2.353 RESID 66 (T): CB 67.491 67.491 69.138 -1.647 RESID 66 (T): H 8.704 8.704 8.519 0.185 RESID 67 (L): N 127.157 127.157 128.477 -1.320 RESID 67 (L): HA 4.951 4.951 4.530 0.421 RESID 67 (L): C 173.090 173.090 175.635 -2.545 RESID 67 (L): CA 51.708 51.708 53.919 -2.211 RESID 67 (L): CB 41.391 41.391 44.366 -2.975 RESID 67 (L): H 9.318 9.318 9.193 0.125 RESID 68 (H): N 118.227 118.227 122.093 -3.866 RESID 68 (H): HA 5.170 5.170 5.009 0.161 RESID 68 (H): C 170.031 170.031 174.410 -4.379 RESID 68 (H): CA 52.064 52.064 55.694 -3.630 RESID 68 (H): CB 27.536 27.536 29.829 -2.293 RESID 68 (H): H 9.141 9.141 8.847 0.294 RESID 69 (L): N 124.847 124.847 128.611 -3.764 RESID 69 (L): HA 5.108 5.108 5.153 -0.045 RESID 69 (L): C 172.304 172.304 174.882 -2.578 RESID 69 (L): CA 51.646 51.646 53.474 -1.828 RESID 69 (L): CB 41.603 41.603 43.010 -1.407 RESID 69 (L): H 8.332 8.332 8.796 -0.464 RESID 70 (V): N 128.173 128.173 128.302 -0.129 RESID 70 (V): HA 4.450 4.450 4.456 -0.006 RESID 70 (V): C 177.746 177.746 174.391 3.355 RESID 70 (V): CA 58.395 58.395 60.968 -2.573 RESID 70 (V): CB 31.198 31.198 34.895 -3.697 RESID 70 (V): H 9.159 9.159 8.784 0.375 RESID 71 (L): N 124.557 124.557 123.723 0.834 RESID 71 (L): HA 4.922 4.922 4.948 -0.026 RESID 71 (L): C 174.917 174.917 176.851 -1.934 RESID 71 (L): CA 51.830 51.830 53.151 -1.321 RESID 71 (L): CB 39.997 39.997 43.221 -3.224 RESID 71 (L): H 8.273 8.273 8.347 -0.074 RESID 72 (R): N 123.440 123.440 124.108 -0.668 RESID 72 (R): HA 4.249 4.249 4.365 -0.116 RESID 72 (R): C 172.657 172.657 175.366 -2.709 RESID 72 (R): CA 52.746 52.746 55.969 -3.223 RESID 72 (R): CB 28.058 28.058 29.392 -1.334 RESID 72 (R): H 8.532 8.532 8.671 -0.139 RESID 73 (L): N 124.189 124.189 125.814 -1.625 RESID 73 (L): HA 4.271 4.271 4.533 -0.262 RESID 73 (L): C 174.691 174.691 175.928 -1.237 RESID 73 (L): CA 52.361 52.361 54.953 -2.592 RESID 73 (L): CB 39.708 39.708 44.560 -4.852 RESID 73 (L): H 8.289 8.289 8.301 -0.012 RESID 74 (R): N 121.162 121.162 124.238 -3.076 RESID 74 (R): HA 4.247 4.247 4.747 -0.500 RESID 74 (R): C 173.901 173.901 175.882 -1.981 RESID 74 (R): CA 53.625 53.625 55.763 -2.138 RESID 74 (R): CB 28.134 28.134 31.357 -3.223 RESID 74 (R): H 8.268 8.268 8.572 -0.304 RESID 75 (G): N 110.230 110.230 110.276 -0.046 RESID 75 (G): C 171.504 171.504 174.516 -3.012 RESID 75 (G): CA 42.404 42.404 44.875 -2.471 RESID 75 (G): H 8.367 8.367 8.459 -0.092 N HA C CA CB H RESID 3 (I): 2.673 -0.170 -3.536 -3.530 -2.671 -0.348 RESID 4 (F): -2.009 -0.020 -2.795 -2.984 -3.065 -0.206 RESID 5 (V): -1.707 0.038 -2.776 -3.255 -2.309 -0.013 RESID 6 (K): -1.437 0.279 -2.076 -1.836 -1.614 -0.512 RESID 7 (T): -1.842 -0.335 -2.597 -1.994 -2.623 0.391 RESID 8 (L): 0.369 -0.076 -0.942 -1.886 -2.553 0.684 RESID 9 (T): -1.941 0.124 -2.652 -1.752 -1.718 0.059 RESID 10 (G): -1.554 ----- -1.830 -2.537 ----- -0.060 RESID 11 (K): -2.680 -0.039 -1.203 -1.939 -4.759 -0.924 RESID 12 (T): -1.939 0.073 -2.904 -2.160 -1.591 0.350 RESID 13 (I): -2.634 0.019 -3.100 -2.847 -1.386 0.284 RESID 14 (T): -1.720 -0.059 -2.998 -2.917 -2.272 0.178 RESID 15 (L): -3.610 0.064 -3.161 -3.457 -1.211 0.060 RESID 16 (E): 0.031 0.059 -3.100 -4.013 -5.449 -0.279 RESID 17 (V): -3.485 0.077 -2.475 -3.706 -1.351 0.840 RESID 18 (E): -1.389 ----- ----- ----- ----- -0.455 RESID 19 (P): ----- -0.451 -3.627 -1.395 -2.535 ----- RESID 20 (S): -6.679 -0.202 -2.164 -2.810 -3.772 -0.517 RESID 21 (D): -2.319 -0.215 -3.369 -2.401 -6.204 -0.040 RESID 22 (T): -1.613 0.309 -2.574 -2.964 -1.640 0.164 RESID 23 (I): -0.231 -0.361 -1.850 -3.779 -4.991 -0.261 RESID 24 (E): 0.757 -0.268 -3.903 -3.135 -3.297 -0.092 RESID 25 (N): 0.661 -0.105 -1.788 -1.899 -2.370 0.254 RESID 26 (A): -0.608 -0.171 -2.921 -1.768 -5.132 0.421 RESID 27 (K): -1.179 ----- ----- ----- ----- 0.692 RESID 28 (A): ----- -0.041 -1.731 -2.562 -3.168 ----- RESID 29 (K): 1.838 0.047 -1.448 -1.827 -1.653 0.353 RESID 30 (I): 1.515 0.492 -2.094 -1.433 -3.683 0.711 RESID 31 (Q): 2.462 -0.399 -2.226 -2.053 -3.001 0.381 RESID 32 (D): -0.533 -0.200 -4.197 -3.096 -5.591 0.080 RESID 33 (K): -3.300 -0.042 -2.946 -2.235 -1.760 -0.054 RESID 34 (E): -2.914 0.168 -2.746 -4.032 -1.676 0.279 RESID 35 (G): -0.424 ----- -3.315 ----- ----- 0.297 RESID 36 (I): -4.209 ----- ----- ----- ----- -0.573 RESID 38 (P): ----- -0.106 -2.950 -2.101 -1.551 ----- RESID 39 (D): -2.354 -0.043 -3.385 -4.228 -6.255 0.183 RESID 40 (Q): 2.399 -0.143 -2.434 -2.253 -2.540 -0.157 RESID 41 (Q): -1.376 ----- -2.169 ----- ----- -0.009 RESID 42 (R): -7.825 -0.226 -2.574 -2.749 -4.208 0.370 RESID 43 (L): -3.023 0.465 -3.868 -3.654 -0.177 0.032 RESID 44 (I): -4.146 0.425 -0.932 -4.419 -2.434 0.409 RESID 45 (F): -0.851 -0.015 -2.976 -2.302 -0.100 0.193 RESID 46 (A): -21.738 -0.295 -3.015 -1.916 -3.682 2.288 RESID 47 (G): -4.293 ----- -2.527 -1.945 ----- 0.200 RESID 48 (K): 1.212 -0.046 -4.375 -4.326 -1.139 0.483 RESID 49 (Q): 2.242 0.185 -3.245 -3.958 -3.147 0.091 RESID 50 (L): 6.056 -0.383 -2.936 -2.883 -3.017 0.733 RESID 51 (E): 3.381 0.018 -3.498 -2.991 -4.132 -0.062 RESID 52 (D): -3.050 -0.093 -4.265 -3.487 -4.176 -0.293 RESID 53 (G): -3.160 ----- -2.693 -3.393 ----- 0.048 RESID 54 (R): -1.328 -0.201 -2.997 -3.466 -1.918 -0.515 RESID 55 (T): -5.940 0.060 -2.341 -3.286 -1.285 -0.669 RESID 56 (L): -2.067 -0.228 -1.086 -1.396 -4.354 -0.149 RESID 57 (S): -1.426 -0.048 -0.809 -3.414 -2.812 0.286 RESID 58 (D): 1.353 -0.183 -3.568 -3.384 -6.026 -0.200 RESID 59 (Y): -2.232 0.091 -3.125 -3.340 -1.849 -0.354 RESID 60 (N): -0.652 -0.015 -3.208 -2.672 -0.900 -0.146 RESID 61 (I): -0.635 -0.643 -4.501 -3.328 -3.767 -1.153 RESID 62 (Q): -1.718 -0.044 -2.685 -3.927 -0.958 -0.916 RESID 63 (K): -0.761 -0.176 -4.209 -1.416 -2.640 -0.200 RESID 64 (E): -1.916 -0.534 -3.563 -3.084 -6.351 0.526 RESID 65 (S): 1.705 -0.065 -4.844 -0.610 -2.239 0.331 RESID 66 (T): -3.961 0.376 -2.949 -2.353 -1.647 0.185 RESID 67 (L): -1.320 0.421 -2.545 -2.211 -2.975 0.125 RESID 68 (H): -3.866 0.161 -4.379 -3.630 -2.293 0.294 RESID 69 (L): -3.764 -0.045 -2.578 -1.828 -1.407 -0.464 RESID 70 (V): -0.129 -0.006 3.355 -2.573 -3.697 0.375 RESID 71 (L): 0.834 -0.026 -1.934 -1.321 -3.224 -0.074 RESID 72 (R): -0.668 -0.116 -2.709 -3.223 -1.334 -0.139 RESID 73 (L): -1.625 -0.262 -1.237 -2.592 -4.852 -0.012 RESID 74 (R): -3.076 -0.500 -1.981 -2.138 -3.223 -0.304 RESID 75 (G): -0.046 ----- -3.012 -2.471 ----- -0.092 DATA CS_STAT_INFO N RMS: 3.751 ppm Count: 70 Average Difference: 1.529 +/- 3.450 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 71 Average Difference: 0.036 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 2.912 ppm Count: 70 Average Difference: 2.673 +/- 1.164 ppm DATA CS_STAT_INFO CA RMS: 2.838 ppm Count: 68 Average Difference: 2.708 +/- 0.856 ppm DATA CS_STAT_INFO CB RMS: 3.277 ppm Count: 64 Average Difference: 2.904 +/- 1.530 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 70 Average Difference: -0.056 +/- 0.487 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 124.960 124.960 119.949 5.011 RESID 2 (Q): HA 5.089 5.089 3.962 1.127 RESID 2 (Q): C 172.479 172.479 174.072 -1.593 RESID 2 (Q): CA 52.320 52.320 56.893 -4.573 RESID 2 (Q): CB 28.181 28.181 27.585 0.596 RESID 2 (Q): H 8.807 8.807 8.605 0.202 RESID 3 (I): N 116.556 116.556 115.259 1.297 RESID 3 (I): HA 4.178 4.178 4.489 -0.311 RESID 3 (I): C 169.813 169.813 173.938 -4.125 RESID 3 (I): CA 56.621 56.621 59.195 -2.574 RESID 3 (I): CB 39.105 39.105 41.379 -2.274 RESID 3 (I): H 8.237 8.237 8.594 -0.357 RESID 4 (F): N 118.417 118.417 121.054 -2.637 RESID 4 (F): HA 5.499 5.499 5.502 -0.003 RESID 4 (F): C 172.505 172.505 175.524 -3.019 RESID 4 (F): CA 52.824 52.824 55.967 -3.143 RESID 4 (F): CB 38.890 38.890 41.936 -3.046 RESID 4 (F): H 8.675 8.675 8.860 -0.185 RESID 5 (V): N 120.755 120.755 121.687 -0.932 RESID 5 (V): HA 4.587 4.587 4.556 0.031 RESID 5 (V): C 172.070 172.070 174.465 -2.395 RESID 5 (V): CA 58.120 58.120 61.477 -3.357 RESID 5 (V): CB 32.048 32.048 34.123 -2.075 RESID 5 (V): H 9.190 9.190 9.031 0.159 RESID 6 (K): N 127.964 127.964 129.089 -1.125 RESID 6 (K): HA 5.238 5.238 4.746 0.492 RESID 6 (K): C 174.119 174.119 175.863 -1.744 RESID 6 (K): CA 51.871 51.871 55.089 -3.217 RESID 6 (K): CB 32.668 32.668 34.809 -2.141 RESID 6 (K): H 8.758 8.758 9.167 -0.409 RESID 7 (T): N 115.618 115.618 118.869 -3.251 RESID 7 (T): HA 4.912 4.912 4.963 -0.051 RESID 7 (T): C 173.994 173.994 176.700 -2.706 RESID 7 (T): CA 57.844 57.844 59.670 -1.826 RESID 7 (T): CB 68.137 68.137 70.809 -2.672 RESID 7 (T): H 8.573 8.573 8.095 0.478 RESID 8 (L): N 122.083 122.083 119.859 2.224 RESID 8 (L): HA 4.209 4.209 4.395 -0.186 RESID 8 (L): C 176.005 176.005 177.689 -1.684 RESID 8 (L): CA 55.656 55.656 56.727 -1.071 RESID 8 (L): CB 39.247 39.247 41.824 -2.577 RESID 8 (L): H 9.034 9.034 8.636 0.398 RESID 9 (T): N 105.803 105.803 108.120 -2.317 RESID 9 (T): HA 4.503 4.503 4.427 0.076 RESID 9 (T): C 172.624 172.624 175.759 -3.135 RESID 9 (T): CA 58.961 58.961 61.728 -2.767 RESID 9 (T): CB 66.541 66.541 69.600 -3.058 RESID 9 (T): H 7.582 7.582 7.978 -0.396 RESID 10 (G): N 109.254 109.254 110.349 -1.095 RESID 10 (G): C 171.405 171.405 173.666 -2.261 RESID 10 (G): CA 42.653 42.653 45.133 -2.480 RESID 10 (G): H 7.770 7.770 7.520 0.250 RESID 11 (K): N 121.278 121.278 123.323 -2.045 RESID 11 (K): HA 4.308 4.308 4.147 0.161 RESID 11 (K): C 173.489 173.489 175.597 -2.108 RESID 11 (K): CA 53.385 53.385 56.977 -3.592 RESID 11 (K): CB 30.172 30.172 32.965 -2.793 RESID 11 (K): H 7.313 7.313 7.831 -0.518 RESID 12 (T): N 120.644 120.644 121.383 -0.739 RESID 12 (T): HA 4.972 4.972 5.140 -0.168 RESID 12 (T): C 171.547 171.547 174.632 -3.085 RESID 12 (T): CA 59.880 59.880 61.966 -2.086 RESID 12 (T): CB 67.386 67.386 69.597 -2.211 RESID 12 (T): H 8.659 8.659 8.180 0.479 RESID 13 (I): N 125.497 125.497 126.181 -0.684 RESID 13 (I): HA 4.538 4.538 4.472 0.066 RESID 13 (I): C 172.300 172.300 175.200 -2.900 RESID 13 (I): CA 57.114 57.114 60.216 -3.102 RESID 13 (I): CB 38.695 38.695 39.427 -0.732 RESID 13 (I): H 9.169 9.169 8.753 0.416 RESID 14 (T): N 120.078 120.078 122.769 -2.691 RESID 14 (T): HA 4.883 4.883 4.840 0.043 RESID 14 (T): C 170.915 170.915 173.700 -2.785 RESID 14 (T): CA 58.998 58.998 61.570 -2.572 RESID 14 (T): CB 67.221 67.221 69.497 -2.276 RESID 14 (T): H 8.596 8.596 8.430 0.166 RESID 15 (L): N 124.381 124.381 127.978 -3.597 RESID 15 (L): HA 4.756 4.756 4.720 0.036 RESID 15 (L): C 172.377 172.377 174.974 -2.597 RESID 15 (L): CA 50.001 50.001 53.781 -3.780 RESID 15 (L): CB 44.121 44.121 46.429 -2.308 RESID 15 (L): H 8.706 8.706 8.826 -0.120 RESID 16 (E): N 122.156 122.156 122.893 -0.737 RESID 16 (E): HA 4.852 4.852 4.853 -0.001 RESID 16 (E): C 172.785 172.785 175.143 -2.358 RESID 16 (E): CA 51.717 51.717 55.219 -3.502 RESID 16 (E): CB 25.232 25.232 30.265 -5.033 RESID 16 (E): H 8.259 8.259 8.617 -0.358 RESID 17 (V): N 115.706 115.706 118.621 -2.915 RESID 17 (V): HA 4.633 4.633 4.497 0.136 RESID 17 (V): C 171.495 171.495 173.845 -2.350 RESID 17 (V): CA 55.667 55.667 59.102 -3.435 RESID 17 (V): CB 33.215 33.215 35.148 -1.933 RESID 17 (V): H 8.631 8.631 8.238 0.393 RESID 18 (E): N 117.702 117.702 119.354 -1.652 RESID 18 (E): H 7.705 7.705 8.487 -0.782 RESID 19 (P): HA 4.037 4.037 4.312 -0.275 RESID 19 (P): C 172.411 172.411 177.010 -4.599 RESID 19 (P): CA 62.565 62.565 64.689 -2.124 RESID 19 (P): CB 29.354 29.354 31.975 -2.621 RESID 20 (S): N 104.376 104.376 110.101 -5.725 RESID 20 (S): HA 4.270 4.270 4.320 -0.050 RESID 20 (S): C 172.006 172.006 173.931 -1.925 RESID 20 (S): CA 54.697 54.697 57.928 -3.231 RESID 20 (S): CB 60.491 60.491 62.994 -2.503 RESID 20 (S): H 7.127 7.127 7.966 -0.839 RESID 21 (D): N 121.646 121.646 123.057 -1.411 RESID 21 (D): HA 4.714 4.714 4.761 -0.046 RESID 21 (D): C 172.786 172.786 175.691 -2.905 RESID 21 (D): CA 51.436 51.436 53.940 -2.504 RESID 21 (D): CB 36.288 36.288 42.748 -6.460 RESID 21 (D): H 7.890 7.890 7.443 0.447 RESID 22 (T): N 109.295 109.295 113.062 -3.767 RESID 22 (T): HA 4.833 4.833 4.568 0.265 RESID 22 (T): C 173.653 173.653 176.294 -2.641 RESID 22 (T): CA 57.439 57.439 60.167 -2.728 RESID 22 (T): CB 68.925 68.925 70.652 -1.727 RESID 22 (T): H 8.202 8.202 8.067 0.135 RESID 23 (I): N 121.424 121.424 121.261 0.163 RESID 23 (I): HA 3.596 3.596 3.816 -0.220 RESID 23 (I): C 176.250 176.250 177.301 -1.051 RESID 23 (I): CA 59.208 59.208 63.491 -4.283 RESID 23 (I): CB 31.692 31.692 36.928 -5.236 RESID 23 (I): H 8.450 8.450 8.623 -0.173 RESID 24 (E): N 120.359 120.359 120.454 -0.095 RESID 24 (E): HA 3.814 3.814 3.967 -0.153 RESID 24 (E): C 175.008 175.008 179.046 -4.038 RESID 24 (E): CA 56.671 56.671 59.884 -3.213 RESID 24 (E): CB 25.586 25.586 28.572 -2.986 RESID 24 (E): H 8.802 8.802 8.673 0.129 RESID 25 (N): N 119.035 119.035 118.330 0.705 RESID 25 (N): HA 4.393 4.393 4.529 -0.136 RESID 25 (N): C 175.438 175.438 177.403 -1.965 RESID 25 (N): CA 53.655 53.655 56.175 -2.520 RESID 25 (N): CB 36.269 36.269 38.135 -1.866 RESID 25 (N): H 7.928 7.928 7.940 -0.012 RESID 26 (A): N 122.272 122.272 123.567 -1.295 RESID 26 (A): HA 3.811 3.811 4.000 -0.189 RESID 26 (A): C 176.256 176.256 179.163 -2.907 RESID 26 (A): CA 53.046 53.046 54.988 -1.942 RESID 26 (A): CB 13.254 13.254 18.576 -5.322 RESID 26 (A): H 7.949 7.949 7.381 0.568 RESID 27 (K): N 117.069 117.069 119.381 -2.312 RESID 27 (K): H 8.469 8.469 8.474 -0.005 RESID 28 (A): HA 4.069 4.069 3.947 0.122 RESID 28 (A): C 177.699 177.699 179.181 -1.482 RESID 28 (A): CA 52.567 52.567 55.386 -2.818 RESID 28 (A): CB 14.953 14.953 18.290 -3.337 RESID 29 (K): N 119.644 119.644 118.904 0.740 RESID 29 (K): HA 4.101 4.101 3.976 0.125 RESID 29 (K): C 177.487 177.487 179.054 -1.567 RESID 29 (K): CA 56.825 56.825 59.640 -2.815 RESID 29 (K): CB 30.222 30.222 32.449 -2.227 RESID 29 (K): H 7.726 7.726 7.340 0.386 RESID 30 (I): N 121.905 121.905 120.121 1.784 RESID 30 (I): HA 4.182 4.182 3.644 0.538 RESID 30 (I): C 175.724 175.724 177.764 -2.040 RESID 30 (I): CA 63.545 63.545 65.060 -1.515 RESID 30 (I): CB 34.205 34.205 37.859 -3.655 RESID 30 (I): H 8.206 8.206 7.735 0.471 RESID 31 (Q): N 123.624 123.624 121.495 2.129 RESID 31 (Q): HA 3.736 3.736 4.152 -0.416 RESID 31 (Q): C 176.118 176.118 178.474 -2.356 RESID 31 (Q): CA 57.098 57.098 59.027 -1.929 RESID 31 (Q): CB 25.550 25.550 28.188 -2.638 RESID 31 (Q): H 8.597 8.597 8.019 0.578 RESID 32 (D): N 118.441 118.441 118.573 -0.132 RESID 32 (D): HA 4.314 4.314 4.498 -0.184 RESID 32 (D): C 173.568 173.568 177.899 -4.331 RESID 32 (D): CA 53.364 53.364 56.025 -2.661 RESID 32 (D): CB 35.153 35.153 40.726 -5.573 RESID 32 (D): H 7.994 7.994 7.996 -0.002 RESID 33 (K): N 115.568 115.568 118.833 -3.265 RESID 33 (K): HA 4.295 4.295 4.314 -0.019 RESID 33 (K): C 174.935 174.935 178.195 -3.260 RESID 33 (K): CA 55.431 55.431 57.898 -2.467 RESID 33 (K): CB 31.813 31.813 33.679 -1.866 RESID 33 (K): H 7.383 7.383 7.546 -0.163 RESID 34 (E): N 113.069 113.069 116.073 -3.004 RESID 34 (E): HA 4.619 4.619 4.424 0.195 RESID 34 (E): C 174.551 174.551 177.402 -2.851 RESID 34 (E): CA 52.222 52.222 56.335 -4.113 RESID 34 (E): CB 28.913 28.913 30.394 -1.481 RESID 34 (E): H 8.697 8.697 8.444 0.253 RESID 35 (G): N 108.734 108.734 108.938 -0.204 RESID 35 (G): C 170.888 170.888 174.246 -3.358 RESID 35 (G): H 8.564 8.564 8.246 0.318 RESID 36 (I): N 116.747 116.747 121.602 -4.855 RESID 36 (I): H 6.763 6.763 7.446 -0.683 RESID 38 (P): HA 3.992 3.992 4.254 -0.262 RESID 38 (P): C 175.657 175.657 177.912 -2.255 RESID 38 (P): CA 63.734 63.734 65.265 -1.531 RESID 38 (P): CB 30.159 30.159 31.624 -1.465 RESID 39 (D): N 113.150 113.150 117.450 -4.300 RESID 39 (D): HA 4.405 4.405 4.444 -0.039 RESID 39 (D): C 173.637 173.637 176.716 -3.079 RESID 39 (D): CA 51.963 51.963 56.070 -4.107 RESID 39 (D): CB 34.299 34.299 39.760 -5.460 RESID 39 (D): H 8.758 8.758 8.553 0.205 RESID 40 (Q): N 118.365 118.365 116.916 1.449 RESID 40 (Q): HA 4.401 4.401 4.652 -0.251 RESID 40 (Q): C 172.173 172.173 174.789 -2.616 RESID 40 (Q): CA 52.926 52.926 55.367 -2.442 RESID 40 (Q): CB 27.423 27.423 29.728 -2.305 RESID 40 (Q): H 7.949 7.949 7.458 0.491 RESID 41 (Q): N 117.813 117.813 119.225 -1.412 RESID 41 (Q): C 172.785 172.785 174.715 -1.930 RESID 41 (Q): H 7.490 7.490 7.323 0.167 RESID 42 (R): N 115.761 115.761 124.153 -8.392 RESID 42 (R): HA 4.427 4.427 4.651 -0.224 RESID 42 (R): C 171.412 171.412 174.331 -2.919 RESID 42 (R): CA 52.312 52.312 55.001 -2.689 RESID 42 (R): CB 28.635 28.635 32.990 -4.355 RESID 42 (R): H 8.631 8.631 8.534 0.097 RESID 43 (L): N 124.185 124.185 126.786 -2.601 RESID 43 (L): HA 5.294 5.294 4.778 0.516 RESID 43 (L): C 172.374 172.374 176.306 -3.932 RESID 43 (L): CA 50.854 50.854 54.690 -3.836 RESID 43 (L): CB 43.114 43.114 42.706 0.408 RESID 43 (L): H 8.673 8.673 8.651 0.022 RESID 44 (I): N 122.386 122.386 125.122 -2.736 RESID 44 (I): HA 4.919 4.919 4.409 0.510 RESID 44 (I): C 173.248 173.248 174.150 -0.902 RESID 44 (I): CA 56.427 56.427 60.250 -3.823 RESID 44 (I): CB 39.130 39.130 42.171 -3.041 RESID 44 (I): H 8.970 8.970 8.902 0.068 RESID 45 (F): N 125.287 125.287 127.845 -2.558 RESID 45 (F): HA 4.955 4.955 4.825 0.130 RESID 45 (F): C 171.645 171.645 173.863 -2.218 RESID 45 (F): CA 54.395 54.395 58.551 -4.156 RESID 45 (F): CB 41.282 41.282 41.041 0.241 RESID 45 (F): H 8.658 8.658 8.640 0.018 RESID 46 (A): N 100.596 100.596 129.333 -28.737 RESID 46 (A): HA 3.626 3.626 3.662 -0.036 RESID 46 (A): C 174.527 174.527 176.773 -2.246 RESID 46 (A): CA 49.877 49.877 52.585 -2.708 RESID 46 (A): CB 13.867 13.867 17.695 -3.828 RESID 46 (A): H 8.687 8.687 8.213 0.474 RESID 47 (G): N 102.825 102.825 105.268 -2.443 RESID 47 (G): C 171.138 171.138 174.920 -3.782 RESID 47 (G): CA 42.658 42.658 45.084 -2.426 RESID 47 (G): H 8.193 8.193 8.095 0.098 RESID 48 (K): N 121.451 121.451 120.470 0.981 RESID 48 (K): HA 4.542 4.542 4.378 0.164 RESID 48 (K): C 171.954 171.954 175.764 -3.810 RESID 48 (K): CA 51.653 51.653 55.929 -4.276 RESID 48 (K): CB 31.761 31.761 31.116 0.645 RESID 48 (K): H 7.888 7.888 8.469 -0.581 RESID 49 (Q): N 121.884 121.884 118.319 3.565 RESID 49 (Q): HA 4.418 4.418 4.351 0.067 RESID 49 (Q): C 173.073 173.073 176.535 -3.462 RESID 49 (Q): CA 52.999 52.999 57.154 -4.154 RESID 49 (Q): CB 26.041 26.041 30.076 -4.035 RESID 49 (Q): H 8.521 8.521 7.784 0.737 RESID 50 (L): N 125.208 125.208 121.778 3.430 RESID 50 (L): HA 3.946 3.946 4.459 -0.513 RESID 50 (L): C 173.823 173.823 176.090 -2.267 RESID 50 (L): CA 51.582 51.582 54.065 -2.483 RESID 50 (L): CB 38.906 38.906 40.406 -1.500 RESID 50 (L): H 8.427 8.427 8.180 0.247 RESID 51 (E): N 122.400 122.400 122.612 -0.212 RESID 51 (E): HA 4.424 4.424 4.470 -0.046 RESID 51 (E): C 173.730 173.730 176.236 -2.506 RESID 51 (E): CA 52.821 52.821 56.063 -3.242 RESID 51 (E): CB 27.076 27.076 30.649 -3.573 RESID 51 (E): H 8.333 8.333 8.023 0.310 RESID 52 (D): N 119.615 119.615 121.427 -1.812 RESID 52 (D): HA 4.259 4.259 4.580 -0.321 RESID 52 (D): C 173.507 173.507 177.061 -3.554 RESID 52 (D): CA 53.536 53.536 54.688 -1.152 RESID 52 (D): CB 36.441 36.441 41.415 -4.974 RESID 52 (D): H 8.490 8.490 8.663 -0.173 RESID 53 (G): N 104.158 104.158 105.713 -1.555 RESID 53 (G): C 172.296 172.296 174.339 -2.043 RESID 53 (G): CA 42.633 42.633 44.893 -2.260 RESID 53 (G): H 8.622 8.622 7.884 0.738 RESID 54 (R): N 119.010 119.010 120.124 -1.114 RESID 54 (R): HA 4.468 4.468 4.647 -0.179 RESID 54 (R): C 172.237 172.237 175.700 -3.463 RESID 54 (R): CA 51.747 51.747 55.306 -3.559 RESID 54 (R): CB 29.572 29.572 30.963 -1.391 RESID 54 (R): H 7.397 7.397 7.988 -0.591 RESID 55 (T): N 106.762 106.762 110.194 -3.432 RESID 55 (T): HA 4.545 4.545 4.462 0.083 RESID 55 (T): C 173.492 173.492 175.482 -1.990 RESID 55 (T): CA 57.122 57.122 60.288 -3.166 RESID 55 (T): CB 69.087 69.087 70.855 -1.768 RESID 55 (T): H 7.536 7.536 8.073 -0.537 RESID 56 (L): N 119.096 119.096 119.954 -0.858 RESID 56 (L): HA 3.962 3.962 4.363 -0.401 RESID 56 (L): C 178.169 178.169 178.882 -0.713 RESID 56 (L): CA 56.276 56.276 57.672 -1.397 RESID 56 (L): CB 37.245 37.245 41.550 -4.304 RESID 56 (L): H 8.258 8.258 8.511 -0.253 RESID 57 (S): N 113.389 113.389 114.639 -1.250 RESID 57 (S): HA 4.180 4.180 4.182 -0.002 RESID 57 (S): C 175.491 175.491 176.455 -0.964 RESID 57 (S): CA 57.967 57.967 61.389 -3.422 RESID 57 (S): CB 59.730 59.730 62.345 -2.615 RESID 57 (S): H 8.484 8.484 8.235 0.249 RESID 58 (D): N 122.795 122.795 121.161 1.634 RESID 58 (D): HA 4.274 4.274 4.507 -0.233 RESID 58 (D): C 173.529 173.529 177.503 -3.974 RESID 58 (D): CA 52.819 52.819 56.499 -3.680 RESID 58 (D): CB 34.660 34.660 40.614 -5.955 RESID 58 (D): H 7.893 7.893 8.237 -0.344 RESID 59 (Y): N 116.135 116.135 118.343 -2.208 RESID 59 (Y): HA 4.623 4.623 4.514 0.109 RESID 59 (Y): C 171.756 171.756 175.120 -3.364 RESID 59 (Y): CA 55.546 55.546 58.782 -3.236 RESID 59 (Y): CB 37.146 37.146 38.995 -1.849 RESID 59 (Y): H 7.243 7.243 7.564 -0.321 RESID 60 (N): N 115.660 115.660 118.071 -2.411 RESID 60 (N): HA 4.281 4.281 4.347 -0.066 RESID 60 (N): C 171.419 171.419 174.471 -3.052 RESID 60 (N): CA 51.470 51.470 53.598 -2.128 RESID 60 (N): CB 34.647 34.647 37.267 -2.620 RESID 60 (N): H 8.108 8.108 8.049 0.059 RESID 61 (I): N 118.591 118.591 118.418 0.173 RESID 61 (I): HA 3.259 3.259 3.673 -0.414 RESID 61 (I): C 171.673 171.673 176.026 -4.353 RESID 61 (I): CA 59.737 59.737 61.776 -2.038 RESID 61 (I): CB 34.117 34.117 36.199 -2.082 RESID 61 (I): H 7.031 7.031 8.231 -1.200 RESID 62 (Q): N 125.176 125.176 126.495 -1.319 RESID 62 (Q): HA 4.468 4.468 4.427 0.041 RESID 62 (Q): C 172.907 172.907 175.681 -2.774 RESID 62 (Q): CA 50.947 50.947 55.115 -4.168 RESID 62 (Q): CB 29.300 29.300 30.625 -1.325 RESID 62 (Q): H 7.645 7.645 8.155 -0.510 RESID 63 (K): N 120.040 120.040 119.013 1.027 RESID 63 (K): HA 3.910 3.910 4.480 -0.570 RESID 63 (K): C 173.589 173.589 177.182 -3.593 RESID 63 (K): CA 55.292 55.292 55.462 -0.170 RESID 63 (K): CB 29.920 29.920 32.872 -2.952 RESID 63 (K): H 8.416 8.416 8.346 0.070 RESID 64 (E): N 113.699 113.699 115.835 -2.136 RESID 64 (E): HA 3.516 3.516 4.110 -0.594 RESID 64 (E): C 172.267 172.267 176.486 -4.219 RESID 64 (E): CA 54.715 54.715 58.104 -3.389 RESID 64 (E): CB 22.801 22.801 28.012 -5.211 RESID 64 (E): H 9.180 9.180 8.669 0.511 RESID 65 (S): N 115.564 115.564 113.866 1.698 RESID 65 (S): HA 4.531 4.531 4.641 -0.110 RESID 65 (S): C 169.375 169.375 174.266 -4.891 RESID 65 (S): CA 58.422 58.422 59.171 -0.749 RESID 65 (S): CB 62.153 62.153 64.505 -2.352 RESID 65 (S): H 7.818 7.818 7.507 0.311 RESID 66 (T): N 117.311 117.311 120.977 -3.666 RESID 66 (T): HA 5.106 5.106 4.824 0.282 RESID 66 (T): C 171.057 171.057 174.028 -2.971 RESID 66 (T): CA 59.814 59.814 62.184 -2.370 RESID 66 (T): CB 67.491 67.491 69.615 -2.124 RESID 66 (T): H 8.704 8.704 8.612 0.092 RESID 67 (L): N 127.157 127.157 128.082 -0.925 RESID 67 (L): HA 4.951 4.951 4.716 0.235 RESID 67 (L): C 173.090 173.090 175.381 -2.291 RESID 67 (L): CA 51.708 51.708 53.898 -2.190 RESID 67 (L): CB 41.391 41.391 45.508 -4.117 RESID 67 (L): H 9.318 9.318 9.049 0.269 RESID 68 (H): N 118.227 118.227 121.400 -3.173 RESID 68 (H): HA 5.170 5.170 4.819 0.351 RESID 68 (H): C 170.031 170.031 174.216 -4.185 RESID 68 (H): CA 52.064 52.064 55.726 -3.662 RESID 68 (H): CB 27.536 27.536 29.802 -2.266 RESID 68 (H): H 9.141 9.141 8.737 0.404 RESID 69 (L): N 124.847 124.847 128.244 -3.397 RESID 69 (L): HA 5.108 5.108 4.925 0.183 RESID 69 (L): C 172.304 172.304 174.995 -2.691 RESID 69 (L): CA 51.646 51.646 54.055 -2.409 RESID 69 (L): CB 41.603 41.603 42.960 -1.357 RESID 69 (L): H 8.332 8.332 8.620 -0.288 RESID 70 (V): N 128.173 128.173 128.299 -0.126 RESID 70 (V): HA 4.450 4.450 4.418 0.032 RESID 70 (V): C 177.746 177.746 174.551 3.195 RESID 70 (V): CA 58.395 58.395 61.018 -2.623 RESID 70 (V): CB 31.198 31.198 34.380 -3.182 RESID 70 (V): H 9.159 9.159 9.229 -0.070 RESID 71 (L): N 124.557 124.557 124.576 -0.019 RESID 71 (L): HA 4.922 4.922 5.018 -0.096 RESID 71 (L): C 174.917 174.917 176.600 -1.683 RESID 71 (L): CA 51.830 51.830 53.468 -1.638 RESID 71 (L): CB 39.997 39.997 42.924 -2.927 RESID 71 (L): H 8.273 8.273 8.356 -0.083 RESID 72 (R): N 123.440 123.440 125.187 -1.747 RESID 72 (R): HA 4.249 4.249 4.434 -0.185 RESID 72 (R): C 172.657 172.657 175.760 -3.103 RESID 72 (R): CA 52.746 52.746 55.385 -2.639 RESID 72 (R): CB 28.058 28.058 30.523 -2.465 RESID 72 (R): H 8.532 8.532 8.678 -0.146 RESID 73 (L): N 124.189 124.189 123.902 0.287 RESID 73 (L): HA 4.271 4.271 4.085 0.186 RESID 73 (L): C 174.691 174.691 175.122 -0.431 RESID 73 (L): CA 52.361 52.361 55.182 -2.821 RESID 73 (L): CB 39.708 39.708 42.469 -2.761 RESID 73 (L): H 8.289 8.289 8.658 -0.369 RESID 74 (R): N 121.162 121.162 124.110 -2.948 RESID 74 (R): HA 4.247 4.247 4.389 -0.142 RESID 74 (R): C 173.901 173.901 176.412 -2.511 RESID 74 (R): CA 53.625 53.625 56.008 -2.383 RESID 74 (R): CB 28.134 28.134 30.345 -2.211 RESID 74 (R): H 8.268 8.268 8.336 -0.068 RESID 75 (G): N 110.230 110.230 113.758 -3.528 RESID 75 (G): C 171.504 171.504 174.195 -2.691 RESID 75 (G): CA 42.404 42.404 45.893 -3.489 RESID 75 (G): H 8.367 8.367 8.421 -0.054 N HA C CA CB H RESID 3 (I): 1.297 -0.311 -4.125 -2.574 -2.274 -0.357 RESID 4 (F): -2.637 -0.003 -3.019 -3.143 -3.046 -0.185 RESID 5 (V): -0.932 0.031 -2.395 -3.357 -2.075 0.159 RESID 6 (K): -1.125 0.492 -1.744 -3.217 -2.141 -0.409 RESID 7 (T): -3.251 -0.051 -2.706 -1.826 -2.672 0.478 RESID 8 (L): 2.224 -0.186 -1.684 -1.071 -2.577 0.398 RESID 9 (T): -2.317 0.076 -3.135 -2.767 -3.058 -0.396 RESID 10 (G): -1.095 ----- -2.261 -2.480 ----- 0.250 RESID 11 (K): -2.045 0.161 -2.108 -3.592 -2.793 -0.518 RESID 12 (T): -0.739 -0.168 -3.085 -2.086 -2.211 0.479 RESID 13 (I): -0.684 0.066 -2.900 -3.102 -0.732 0.416 RESID 14 (T): -2.691 0.043 -2.785 -2.572 -2.276 0.166 RESID 15 (L): -3.597 0.036 -2.597 -3.780 -2.308 -0.120 RESID 16 (E): -0.737 -0.001 -2.358 -3.502 -5.033 -0.358 RESID 17 (V): -2.915 0.136 -2.350 -3.435 -1.933 0.393 RESID 18 (E): -1.652 ----- ----- ----- ----- -0.782 RESID 19 (P): ----- -0.275 -4.599 -2.124 -2.621 ----- RESID 20 (S): -5.725 -0.050 -1.925 -3.231 -2.503 -0.839 RESID 21 (D): -1.411 -0.046 -2.905 -2.504 -6.460 0.447 RESID 22 (T): -3.767 0.265 -2.641 -2.728 -1.727 0.135 RESID 23 (I): 0.163 -0.220 -1.051 -4.283 -5.236 -0.173 RESID 24 (E): -0.095 -0.153 -4.038 -3.213 -2.986 0.129 RESID 25 (N): 0.705 -0.136 -1.965 -2.520 -1.866 -0.012 RESID 26 (A): -1.295 -0.189 -2.907 -1.942 -5.322 0.568 RESID 27 (K): -2.312 ----- ----- ----- ----- -0.005 RESID 28 (A): ----- 0.122 -1.482 -2.818 -3.337 ----- RESID 29 (K): 0.740 0.125 -1.567 -2.815 -2.227 0.386 RESID 30 (I): 1.784 0.538 -2.040 -1.515 -3.655 0.471 RESID 31 (Q): 2.129 -0.416 -2.356 -1.929 -2.638 0.578 RESID 32 (D): -0.132 -0.184 -4.331 -2.661 -5.573 -0.002 RESID 33 (K): -3.265 -0.019 -3.260 -2.467 -1.866 -0.163 RESID 34 (E): -3.004 0.195 -2.851 -4.113 -1.481 0.253 RESID 35 (G): -0.204 ----- -3.358 ----- ----- 0.318 RESID 36 (I): -4.855 ----- ----- ----- ----- -0.683 RESID 38 (P): ----- -0.262 -2.255 -1.531 -1.465 ----- RESID 39 (D): -4.300 -0.039 -3.079 -4.107 -5.460 0.205 RESID 40 (Q): 1.449 -0.251 -2.616 -2.442 -2.305 0.491 RESID 41 (Q): -1.412 ----- -1.930 ----- ----- 0.167 RESID 42 (R): -8.392 -0.224 -2.919 -2.689 -4.355 0.097 RESID 43 (L): -2.601 0.516 -3.932 -3.836 0.408 0.022 RESID 44 (I): -2.736 0.510 -0.902 -3.823 -3.041 0.068 RESID 45 (F): -2.558 0.130 -2.218 -4.156 0.241 0.018 RESID 46 (A): -28.737 -0.036 -2.246 -2.708 -3.828 0.474 RESID 47 (G): -2.443 ----- -3.782 -2.426 ----- 0.098 RESID 48 (K): 0.981 0.164 -3.810 -4.276 0.645 -0.581 RESID 49 (Q): 3.565 0.067 -3.462 -4.154 -4.035 0.737 RESID 50 (L): 3.430 -0.513 -2.267 -2.483 -1.500 0.247 RESID 51 (E): -0.212 -0.046 -2.506 -3.242 -3.573 0.310 RESID 52 (D): -1.812 -0.321 -3.554 -1.152 -4.974 -0.173 RESID 53 (G): -1.555 ----- -2.043 -2.260 ----- 0.738 RESID 54 (R): -1.114 -0.179 -3.463 -3.559 -1.391 -0.591 RESID 55 (T): -3.432 0.083 -1.990 -3.166 -1.768 -0.537 RESID 56 (L): -0.858 -0.401 -0.713 -1.397 -4.304 -0.253 RESID 57 (S): -1.250 -0.002 -0.964 -3.422 -2.615 0.249 RESID 58 (D): 1.634 -0.233 -3.974 -3.680 -5.955 -0.344 RESID 59 (Y): -2.208 0.109 -3.364 -3.236 -1.849 -0.321 RESID 60 (N): -2.411 -0.066 -3.052 -2.128 -2.620 0.059 RESID 61 (I): 0.173 -0.414 -4.353 -2.038 -2.082 -1.200 RESID 62 (Q): -1.319 0.041 -2.774 -4.168 -1.325 -0.510 RESID 63 (K): 1.027 -0.570 -3.593 -0.170 -2.952 0.070 RESID 64 (E): -2.136 -0.594 -4.219 -3.389 -5.211 0.511 RESID 65 (S): 1.698 -0.110 -4.891 -0.749 -2.352 0.311 RESID 66 (T): -3.666 0.282 -2.971 -2.370 -2.124 0.092 RESID 67 (L): -0.925 0.235 -2.291 -2.190 -4.117 0.269 RESID 68 (H): -3.173 0.351 -4.185 -3.662 -2.266 0.404 RESID 69 (L): -3.397 0.183 -2.691 -2.409 -1.357 -0.288 RESID 70 (V): -0.126 0.032 3.195 -2.623 -3.182 -0.070 RESID 71 (L): -0.019 -0.096 -1.683 -1.638 -2.927 -0.083 RESID 72 (R): -1.747 -0.185 -3.103 -2.639 -2.465 -0.146 RESID 73 (L): 0.287 0.186 -0.431 -2.821 -2.761 -0.369 RESID 74 (R): -2.948 -0.142 -2.511 -2.383 -2.211 -0.068 RESID 75 (G): -3.528 ----- -2.691 -3.489 ----- -0.054 DATA CS_STAT_INFO N RMS: 4.275 ppm Count: 70 Average Difference: 1.646 +/- 3.974 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 71 Average Difference: -0.015 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 2.886 ppm Count: 70 Average Difference: 2.634 +/- 1.188 ppm DATA CS_STAT_INFO CA RMS: 2.945 ppm Count: 68 Average Difference: 2.802 +/- 0.914 ppm DATA CS_STAT_INFO CB RMS: 3.125 ppm Count: 64 Average Difference: 2.736 +/- 1.522 ppm DATA CS_STAT_INFO HN RMS: 0.396 ppm Count: 70 Average Difference: -0.018 +/- 0.399 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 124.960 124.960 118.397 6.563 RESID 2 (Q): HA 5.089 5.089 4.969 0.120 RESID 2 (Q): C 172.479 172.479 173.554 -1.075 RESID 2 (Q): CA 52.320 52.320 54.965 -2.644 RESID 2 (Q): CB 28.181 28.181 31.842 -3.661 RESID 2 (Q): H 8.807 8.807 8.135 0.672 RESID 3 (I): N 116.556 116.556 114.339 2.217 RESID 3 (I): HA 4.178 4.178 4.364 -0.186 RESID 3 (I): C 169.813 169.813 173.250 -3.437 RESID 3 (I): CA 56.621 56.621 59.703 -3.082 RESID 3 (I): CB 39.105 39.105 41.588 -2.483 RESID 3 (I): H 8.237 8.237 8.271 -0.034 RESID 4 (F): N 118.417 118.417 118.847 -0.430 RESID 4 (F): HA 5.499 5.499 5.527 -0.028 RESID 4 (F): C 172.505 172.505 175.256 -2.751 RESID 4 (F): CA 52.824 52.824 55.972 -3.148 RESID 4 (F): CB 38.890 38.890 41.837 -2.947 RESID 4 (F): H 8.675 8.675 8.459 0.216 RESID 5 (V): N 120.755 120.755 123.101 -2.346 RESID 5 (V): HA 4.587 4.587 4.610 -0.023 RESID 5 (V): C 172.070 172.070 174.574 -2.504 RESID 5 (V): CA 58.120 58.120 60.925 -2.805 RESID 5 (V): CB 32.048 32.048 33.903 -1.855 RESID 5 (V): H 9.190 9.190 9.143 0.047 RESID 6 (K): N 127.964 127.964 129.028 -1.064 RESID 6 (K): HA 5.238 5.238 5.047 0.191 RESID 6 (K): C 174.119 174.119 175.699 -1.580 RESID 6 (K): CA 51.871 51.871 54.395 -2.524 RESID 6 (K): CB 32.668 32.668 35.260 -2.592 RESID 6 (K): H 8.758 8.758 9.308 -0.550 RESID 7 (T): N 115.618 115.618 116.834 -1.216 RESID 7 (T): HA 4.912 4.912 5.098 -0.186 RESID 7 (T): C 173.994 173.994 176.578 -2.584 RESID 7 (T): CA 57.844 57.844 59.793 -1.949 RESID 7 (T): CB 68.137 68.137 71.145 -3.008 RESID 7 (T): H 8.573 8.573 8.153 0.420 RESID 8 (L): N 122.083 122.083 121.544 0.539 RESID 8 (L): HA 4.209 4.209 4.204 0.005 RESID 8 (L): C 176.005 176.005 176.655 -0.650 RESID 8 (L): CA 55.656 55.656 57.330 -1.674 RESID 8 (L): CB 39.247 39.247 41.822 -2.575 RESID 8 (L): H 9.034 9.034 8.442 0.592 RESID 9 (T): N 105.803 105.803 108.204 -2.401 RESID 9 (T): HA 4.503 4.503 4.315 0.188 RESID 9 (T): C 172.624 172.624 175.234 -2.610 RESID 9 (T): CA 58.961 58.961 61.437 -2.476 RESID 9 (T): CB 66.541 66.541 68.587 -2.046 RESID 9 (T): H 7.582 7.582 7.596 -0.014 RESID 10 (G): N 109.254 109.254 111.633 -2.379 RESID 10 (G): C 171.405 171.405 172.920 -1.515 RESID 10 (G): CA 42.653 42.653 45.017 -2.364 RESID 10 (G): H 7.770 7.770 7.966 -0.196 RESID 11 (K): N 121.278 121.278 123.634 -2.356 RESID 11 (K): HA 4.308 4.308 4.348 -0.040 RESID 11 (K): C 173.489 173.489 174.810 -1.321 RESID 11 (K): CA 53.385 53.385 55.497 -2.112 RESID 11 (K): CB 30.172 30.172 34.886 -4.715 RESID 11 (K): H 7.313 7.313 8.252 -0.939 RESID 12 (T): N 120.644 120.644 121.558 -0.914 RESID 12 (T): HA 4.972 4.972 4.727 0.245 RESID 12 (T): C 171.547 171.547 174.406 -2.859 RESID 12 (T): CA 59.880 59.880 62.138 -2.258 RESID 12 (T): CB 67.386 67.386 69.039 -1.653 RESID 12 (T): H 8.659 8.659 8.292 0.367 RESID 13 (I): N 125.497 125.497 128.598 -3.101 RESID 13 (I): HA 4.538 4.538 4.445 0.093 RESID 13 (I): C 172.300 172.300 175.565 -3.265 RESID 13 (I): CA 57.114 57.114 60.031 -2.917 RESID 13 (I): CB 38.695 38.695 39.852 -1.157 RESID 13 (I): H 9.169 9.169 9.005 0.164 RESID 14 (T): N 120.078 120.078 122.776 -2.698 RESID 14 (T): HA 4.883 4.883 5.001 -0.118 RESID 14 (T): C 170.915 170.915 173.808 -2.893 RESID 14 (T): CA 58.998 58.998 61.883 -2.885 RESID 14 (T): CB 67.221 67.221 69.368 -2.147 RESID 14 (T): H 8.596 8.596 8.472 0.124 RESID 15 (L): N 124.381 124.381 128.236 -3.855 RESID 15 (L): HA 4.756 4.756 4.711 0.045 RESID 15 (L): C 172.377 172.377 175.248 -2.871 RESID 15 (L): CA 50.001 50.001 53.516 -3.514 RESID 15 (L): CB 44.121 44.121 44.807 -0.686 RESID 15 (L): H 8.706 8.706 8.441 0.265 RESID 16 (E): N 122.156 122.156 121.650 0.506 RESID 16 (E): HA 4.852 4.852 4.853 -0.001 RESID 16 (E): C 172.785 172.785 175.867 -3.082 RESID 16 (E): CA 51.717 51.717 55.586 -3.869 RESID 16 (E): CB 25.232 25.232 30.357 -5.125 RESID 16 (E): H 8.259 8.259 8.574 -0.315 RESID 17 (V): N 115.706 115.706 120.146 -4.440 RESID 17 (V): HA 4.633 4.633 4.388 0.245 RESID 17 (V): C 171.495 171.495 174.769 -3.274 RESID 17 (V): CA 55.667 55.667 59.870 -4.203 RESID 17 (V): CB 33.215 33.215 35.438 -2.223 RESID 17 (V): H 8.631 8.631 7.709 0.922 RESID 18 (E): N 117.702 117.702 120.655 -2.953 RESID 18 (E): H 7.705 7.705 8.273 -0.568 RESID 19 (P): HA 4.037 4.037 4.391 -0.354 RESID 19 (P): C 172.411 172.411 176.220 -3.809 RESID 19 (P): CA 62.565 62.565 63.964 -1.399 RESID 19 (P): CB 29.354 29.354 32.023 -2.668 RESID 20 (S): N 104.376 104.376 113.266 -8.890 RESID 20 (S): HA 4.270 4.270 4.508 -0.238 RESID 20 (S): C 172.006 172.006 173.273 -1.267 RESID 20 (S): CA 54.697 54.697 57.424 -2.727 RESID 20 (S): CB 60.491 60.491 63.789 -3.298 RESID 20 (S): H 7.127 7.127 7.698 -0.571 RESID 21 (D): N 121.646 121.646 123.079 -1.433 RESID 21 (D): HA 4.714 4.714 4.902 -0.188 RESID 21 (D): C 172.786 172.786 175.848 -3.062 RESID 21 (D): CA 51.436 51.436 53.792 -2.356 RESID 21 (D): CB 36.288 36.288 42.824 -6.536 RESID 21 (D): H 7.890 7.890 7.772 0.118 RESID 22 (T): N 109.295 109.295 109.703 -0.408 RESID 22 (T): HA 4.833 4.833 4.542 0.291 RESID 22 (T): C 173.653 173.653 175.656 -2.003 RESID 22 (T): CA 57.439 57.439 60.312 -2.873 RESID 22 (T): CB 68.925 68.925 71.729 -2.804 RESID 22 (T): H 8.202 8.202 8.219 -0.017 RESID 23 (I): N 121.424 121.424 120.780 0.644 RESID 23 (I): HA 3.596 3.596 3.758 -0.162 RESID 23 (I): C 176.250 176.250 177.711 -1.461 RESID 23 (I): CA 59.208 59.208 62.389 -3.180 RESID 23 (I): CB 31.692 31.692 36.816 -5.124 RESID 23 (I): H 8.450 8.450 8.364 0.086 RESID 24 (E): N 120.359 120.359 119.685 0.674 RESID 24 (E): HA 3.814 3.814 3.871 -0.057 RESID 24 (E): C 175.008 175.008 178.670 -3.662 RESID 24 (E): CA 56.671 56.671 59.896 -3.225 RESID 24 (E): CB 25.586 25.586 28.886 -3.300 RESID 24 (E): H 8.802 8.802 8.574 0.228 RESID 25 (N): N 119.035 119.035 118.136 0.899 RESID 25 (N): HA 4.393 4.393 4.498 -0.105 RESID 25 (N): C 175.438 175.438 177.155 -1.717 RESID 25 (N): CA 53.655 53.655 55.932 -2.277 RESID 25 (N): CB 36.269 36.269 38.590 -2.321 RESID 25 (N): H 7.928 7.928 7.764 0.164 RESID 26 (A): N 122.272 122.272 123.325 -1.053 RESID 26 (A): HA 3.811 3.811 4.043 -0.232 RESID 26 (A): C 176.256 176.256 179.788 -3.532 RESID 26 (A): CA 53.046 53.046 55.166 -2.120 RESID 26 (A): CB 13.254 13.254 18.380 -5.126 RESID 26 (A): H 7.949 7.949 7.495 0.454 RESID 27 (K): N 117.069 117.069 119.049 -1.980 RESID 27 (K): H 8.469 8.469 8.357 0.112 RESID 28 (A): HA 4.069 4.069 4.043 0.026 RESID 28 (A): C 177.699 177.699 179.321 -1.622 RESID 28 (A): CA 52.567 52.567 55.330 -2.763 RESID 28 (A): CB 14.953 14.953 18.401 -3.448 RESID 29 (K): N 119.644 119.644 119.530 0.114 RESID 29 (K): HA 4.101 4.101 3.981 0.120 RESID 29 (K): C 177.487 177.487 179.107 -1.620 RESID 29 (K): CA 56.825 56.825 59.523 -2.698 RESID 29 (K): CB 30.222 30.222 32.450 -2.228 RESID 29 (K): H 7.726 7.726 7.968 -0.242 RESID 30 (I): N 121.905 121.905 119.527 2.378 RESID 30 (I): HA 4.182 4.182 3.678 0.504 RESID 30 (I): C 175.724 175.724 177.435 -1.711 RESID 30 (I): CA 63.545 63.545 65.626 -2.081 RESID 30 (I): CB 34.205 34.205 38.017 -3.812 RESID 30 (I): H 8.206 8.206 7.946 0.260 RESID 31 (Q): N 123.624 123.624 121.056 2.568 RESID 31 (Q): HA 3.736 3.736 4.245 -0.509 RESID 31 (Q): C 176.118 176.118 178.446 -2.328 RESID 31 (Q): CA 57.098 57.098 59.223 -2.125 RESID 31 (Q): CB 25.550 25.550 28.614 -3.064 RESID 31 (Q): H 8.597 8.597 8.062 0.535 RESID 32 (D): N 118.441 118.441 119.410 -0.969 RESID 32 (D): HA 4.314 4.314 4.498 -0.184 RESID 32 (D): C 173.568 173.568 178.002 -4.434 RESID 32 (D): CA 53.364 53.364 56.707 -3.343 RESID 32 (D): CB 35.153 35.153 40.755 -5.601 RESID 32 (D): H 7.994 7.994 8.358 -0.364 RESID 33 (K): N 115.568 115.568 118.742 -3.174 RESID 33 (K): HA 4.295 4.295 4.311 -0.016 RESID 33 (K): C 174.935 174.935 177.787 -2.852 RESID 33 (K): CA 55.431 55.431 57.932 -2.501 RESID 33 (K): CB 31.813 31.813 33.394 -1.581 RESID 33 (K): H 7.383 7.383 7.696 -0.313 RESID 34 (E): N 113.069 113.069 116.136 -3.067 RESID 34 (E): HA 4.619 4.619 4.519 0.100 RESID 34 (E): C 174.551 174.551 177.054 -2.503 RESID 34 (E): CA 52.222 52.222 55.764 -3.542 RESID 34 (E): CB 28.913 28.913 30.463 -1.550 RESID 34 (E): H 8.697 8.697 8.427 0.270 RESID 35 (G): N 108.734 108.734 108.460 0.274 RESID 35 (G): C 170.888 170.888 174.204 -3.316 RESID 35 (G): H 8.564 8.564 8.181 0.383 RESID 36 (I): N 116.747 116.747 121.037 -4.290 RESID 36 (I): H 6.763 6.763 7.649 -0.886 RESID 38 (P): HA 3.992 3.992 4.287 -0.295 RESID 38 (P): C 175.657 175.657 177.898 -2.241 RESID 38 (P): CA 63.734 63.734 65.289 -1.555 RESID 38 (P): CB 30.159 30.159 32.243 -2.084 RESID 39 (D): N 113.150 113.150 117.618 -4.468 RESID 39 (D): HA 4.405 4.405 4.427 -0.022 RESID 39 (D): C 173.637 173.637 176.844 -3.207 RESID 39 (D): CA 51.963 51.963 56.220 -4.257 RESID 39 (D): CB 34.299 34.299 40.181 -5.882 RESID 39 (D): H 8.758 8.758 8.500 0.258 RESID 40 (Q): N 118.365 118.365 115.890 2.475 RESID 40 (Q): HA 4.401 4.401 4.445 -0.044 RESID 40 (Q): C 172.173 172.173 175.187 -3.014 RESID 40 (Q): CA 52.926 52.926 55.855 -2.929 RESID 40 (Q): CB 27.423 27.423 28.601 -1.178 RESID 40 (Q): H 7.949 7.949 7.987 -0.038 RESID 41 (Q): N 117.813 117.813 118.336 -0.523 RESID 41 (Q): C 172.785 172.785 175.118 -2.333 RESID 41 (Q): H 7.490 7.490 7.508 -0.018 RESID 42 (R): N 115.761 115.761 124.577 -8.816 RESID 42 (R): HA 4.427 4.427 4.657 -0.230 RESID 42 (R): C 171.412 171.412 174.257 -2.845 RESID 42 (R): CA 52.312 52.312 54.816 -2.504 RESID 42 (R): CB 28.635 28.635 32.726 -4.091 RESID 42 (R): H 8.631 8.631 8.522 0.109 RESID 43 (L): N 124.185 124.185 126.652 -2.467 RESID 43 (L): HA 5.294 5.294 4.782 0.512 RESID 43 (L): C 172.374 172.374 176.283 -3.909 RESID 43 (L): CA 50.854 50.854 54.142 -3.288 RESID 43 (L): CB 43.114 43.114 41.988 1.126 RESID 43 (L): H 8.673 8.673 8.687 -0.014 RESID 44 (I): N 122.386 122.386 125.693 -3.307 RESID 44 (I): HA 4.919 4.919 4.495 0.424 RESID 44 (I): C 173.248 173.248 174.023 -0.775 RESID 44 (I): CA 56.427 56.427 60.068 -3.641 RESID 44 (I): CB 39.130 39.130 42.063 -2.933 RESID 44 (I): H 8.970 8.970 9.190 -0.220 RESID 45 (F): N 125.287 125.287 125.712 -0.425 RESID 45 (F): HA 4.955 4.955 4.988 -0.033 RESID 45 (F): C 171.645 171.645 174.682 -3.037 RESID 45 (F): CA 54.395 54.395 56.358 -1.963 RESID 45 (F): CB 41.282 41.282 42.476 -1.194 RESID 45 (F): H 8.658 8.658 8.603 0.055 RESID 46 (A): N 100.596 100.596 124.173 -23.577 RESID 46 (A): HA 3.626 3.626 4.013 -0.388 RESID 46 (A): C 174.527 174.527 176.954 -2.427 RESID 46 (A): CA 49.877 49.877 52.145 -2.268 RESID 46 (A): CB 13.867 13.867 16.244 -2.377 RESID 46 (A): H 8.687 8.687 6.773 1.914 RESID 47 (G): N 102.825 102.825 107.097 -4.272 RESID 47 (G): C 171.138 171.138 174.918 -3.780 RESID 47 (G): CA 42.658 42.658 44.900 -2.242 RESID 47 (G): H 8.193 8.193 8.246 -0.053 RESID 48 (K): N 121.451 121.451 119.437 2.014 RESID 48 (K): HA 4.542 4.542 4.215 0.327 RESID 48 (K): C 171.954 171.954 177.061 -5.107 RESID 48 (K): CA 51.653 51.653 57.083 -5.429 RESID 48 (K): CB 31.761 31.761 31.870 -0.109 RESID 48 (K): H 7.888 7.888 7.873 0.015 RESID 49 (Q): N 121.884 121.884 118.133 3.751 RESID 49 (Q): HA 4.418 4.418 4.110 0.308 RESID 49 (Q): C 173.073 173.073 175.685 -2.612 RESID 49 (Q): CA 52.999 52.999 57.059 -4.061 RESID 49 (Q): CB 26.041 26.041 28.524 -2.483 RESID 49 (Q): H 8.521 8.521 8.111 0.410 RESID 50 (L): N 125.208 125.208 119.079 6.129 RESID 50 (L): HA 3.946 3.946 4.500 -0.554 RESID 50 (L): C 173.823 173.823 176.459 -2.636 RESID 50 (L): CA 51.582 51.582 53.575 -1.992 RESID 50 (L): CB 38.906 38.906 42.893 -3.987 RESID 50 (L): H 8.427 8.427 7.281 1.146 RESID 51 (E): N 122.400 122.400 120.419 1.981 RESID 51 (E): HA 4.424 4.424 4.279 0.145 RESID 51 (E): C 173.730 173.730 177.636 -3.906 RESID 51 (E): CA 52.821 52.821 56.044 -3.223 RESID 51 (E): CB 27.076 27.076 30.554 -3.478 RESID 51 (E): H 8.333 8.333 8.347 -0.014 RESID 52 (D): N 119.615 119.615 122.270 -2.655 RESID 52 (D): HA 4.259 4.259 4.395 -0.136 RESID 52 (D): C 173.507 173.507 177.610 -4.103 RESID 52 (D): CA 53.536 53.536 56.356 -2.821 RESID 52 (D): CB 36.441 36.441 40.202 -3.761 RESID 52 (D): H 8.490 8.490 8.808 -0.318 RESID 53 (G): N 104.158 104.158 106.553 -2.395 RESID 53 (G): C 172.296 172.296 174.938 -2.642 RESID 53 (G): CA 42.633 42.633 45.670 -3.037 RESID 53 (G): H 8.622 8.622 8.025 0.597 RESID 54 (R): N 119.010 119.010 120.628 -1.618 RESID 54 (R): HA 4.468 4.468 4.728 -0.260 RESID 54 (R): C 172.237 172.237 175.425 -3.188 RESID 54 (R): CA 51.747 51.747 53.892 -2.145 RESID 54 (R): CB 29.572 29.572 31.494 -1.922 RESID 54 (R): H 7.397 7.397 8.126 -0.729 RESID 55 (T): N 106.762 106.762 111.800 -5.038 RESID 55 (T): HA 4.545 4.545 4.608 -0.063 RESID 55 (T): C 173.492 173.492 176.509 -3.017 RESID 55 (T): CA 57.122 57.122 59.777 -2.655 RESID 55 (T): CB 69.087 69.087 70.904 -1.817 RESID 55 (T): H 7.536 7.536 8.224 -0.688 RESID 56 (L): N 119.096 119.096 122.502 -3.406 RESID 56 (L): HA 3.962 3.962 4.146 -0.184 RESID 56 (L): C 178.169 178.169 179.098 -0.929 RESID 56 (L): CA 56.276 56.276 57.919 -1.643 RESID 56 (L): CB 37.245 37.245 40.568 -3.323 RESID 56 (L): H 8.258 8.258 8.710 -0.452 RESID 57 (S): N 113.389 113.389 115.469 -2.080 RESID 57 (S): HA 4.180 4.180 4.185 -0.005 RESID 57 (S): C 175.491 175.491 176.239 -0.748 RESID 57 (S): CA 57.967 57.967 62.144 -4.177 RESID 57 (S): CB 59.730 59.730 62.902 -3.172 RESID 57 (S): H 8.484 8.484 8.432 0.052 RESID 58 (D): N 122.795 122.795 121.850 0.945 RESID 58 (D): HA 4.274 4.274 4.453 -0.179 RESID 58 (D): C 173.529 173.529 176.808 -3.279 RESID 58 (D): CA 52.819 52.819 56.289 -3.470 RESID 58 (D): CB 34.660 34.660 40.780 -6.120 RESID 58 (D): H 7.893 7.893 7.784 0.109 RESID 59 (Y): N 116.135 116.135 117.067 -0.932 RESID 59 (Y): HA 4.623 4.623 4.385 0.238 RESID 59 (Y): C 171.756 171.756 174.763 -3.007 RESID 59 (Y): CA 55.546 55.546 59.448 -3.902 RESID 59 (Y): CB 37.146 37.146 39.027 -1.881 RESID 59 (Y): H 7.243 7.243 7.561 -0.318 RESID 60 (N): N 115.660 115.660 116.167 -0.507 RESID 60 (N): HA 4.281 4.281 4.324 -0.043 RESID 60 (N): C 171.419 171.419 174.757 -3.338 RESID 60 (N): CA 51.470 51.470 53.820 -2.350 RESID 60 (N): CB 34.647 34.647 36.456 -1.809 RESID 60 (N): H 8.108 8.108 8.193 -0.085 RESID 61 (I): N 118.591 118.591 118.518 0.073 RESID 61 (I): HA 3.259 3.259 3.613 -0.354 RESID 61 (I): C 171.673 171.673 176.136 -4.463 RESID 61 (I): CA 59.737 59.737 63.194 -3.457 RESID 61 (I): CB 34.117 34.117 37.414 -3.297 RESID 61 (I): H 7.031 7.031 8.128 -1.097 RESID 62 (Q): N 125.176 125.176 127.875 -2.699 RESID 62 (Q): HA 4.468 4.468 4.474 -0.006 RESID 62 (Q): C 172.907 172.907 175.687 -2.780 RESID 62 (Q): CA 50.947 50.947 54.712 -3.765 RESID 62 (Q): CB 29.300 29.300 30.079 -0.779 RESID 62 (Q): H 7.645 7.645 8.491 -0.846 RESID 63 (K): N 120.040 120.040 120.027 0.013 RESID 63 (K): HA 3.910 3.910 4.007 -0.097 RESID 63 (K): C 173.589 173.589 177.022 -3.433 RESID 63 (K): CA 55.292 55.292 56.629 -1.337 RESID 63 (K): CB 29.920 29.920 32.436 -2.516 RESID 63 (K): H 8.416 8.416 8.341 0.075 RESID 64 (E): N 113.699 113.699 117.521 -3.822 RESID 64 (E): HA 3.516 3.516 4.196 -0.680 RESID 64 (E): C 172.267 172.267 175.037 -2.770 RESID 64 (E): CA 54.715 54.715 57.892 -3.177 RESID 64 (E): CB 22.801 22.801 28.033 -5.232 RESID 64 (E): H 9.180 9.180 8.311 0.869 RESID 65 (S): N 115.564 115.564 115.607 -0.043 RESID 65 (S): HA 4.531 4.531 4.867 -0.336 RESID 65 (S): C 169.375 169.375 173.893 -4.518 RESID 65 (S): CA 58.422 58.422 57.634 0.788 RESID 65 (S): CB 62.153 62.153 66.077 -3.924 RESID 65 (S): H 7.818 7.818 8.196 -0.378 RESID 66 (T): N 117.311 117.311 122.053 -4.742 RESID 66 (T): HA 5.106 5.106 4.756 0.350 RESID 66 (T): C 171.057 171.057 174.261 -3.204 RESID 66 (T): CA 59.814 59.814 62.514 -2.700 RESID 66 (T): CB 67.491 67.491 68.622 -1.131 RESID 66 (T): H 8.704 8.704 8.748 -0.044 RESID 67 (L): N 127.157 127.157 129.062 -1.905 RESID 67 (L): HA 4.951 4.951 4.694 0.257 RESID 67 (L): C 173.090 173.090 175.727 -2.637 RESID 67 (L): CA 51.708 51.708 54.426 -2.719 RESID 67 (L): CB 41.391 41.391 44.468 -3.077 RESID 67 (L): H 9.318 9.318 9.208 0.110 RESID 68 (H): N 118.227 118.227 120.918 -2.691 RESID 68 (H): HA 5.170 5.170 5.046 0.124 RESID 68 (H): C 170.031 170.031 174.223 -4.192 RESID 68 (H): CA 52.064 52.064 55.543 -3.479 RESID 68 (H): CB 27.536 27.536 30.116 -2.580 RESID 68 (H): H 9.141 9.141 9.394 -0.253 RESID 69 (L): N 124.847 124.847 127.637 -2.790 RESID 69 (L): HA 5.108 5.108 5.422 -0.314 RESID 69 (L): C 172.304 172.304 174.378 -2.074 RESID 69 (L): CA 51.646 51.646 53.423 -1.777 RESID 69 (L): CB 41.603 41.603 44.212 -2.609 RESID 69 (L): H 8.332 8.332 9.181 -0.849 RESID 70 (V): N 128.173 128.173 126.443 1.730 RESID 70 (V): HA 4.450 4.450 4.466 -0.016 RESID 70 (V): C 177.746 177.746 174.615 3.131 RESID 70 (V): CA 58.395 58.395 59.439 -1.044 RESID 70 (V): CB 31.198 31.198 34.441 -3.244 RESID 70 (V): H 9.159 9.159 8.888 0.271 RESID 71 (L): N 124.557 124.557 124.867 -0.310 RESID 71 (L): HA 4.922 4.922 4.860 0.062 RESID 71 (L): C 174.917 174.917 176.701 -1.784 RESID 71 (L): CA 51.830 51.830 53.635 -1.805 RESID 71 (L): CB 39.997 39.997 42.919 -2.922 RESID 71 (L): H 8.273 8.273 8.416 -0.143 RESID 72 (R): N 123.440 123.440 124.739 -1.299 RESID 72 (R): HA 4.249 4.249 4.435 -0.186 RESID 72 (R): C 172.657 172.657 175.603 -2.946 RESID 72 (R): CA 52.746 52.746 55.322 -2.576 RESID 72 (R): CB 28.058 28.058 30.609 -2.551 RESID 72 (R): H 8.532 8.532 8.731 -0.199 RESID 73 (L): N 124.189 124.189 123.481 0.708 RESID 73 (L): HA 4.271 4.271 3.971 0.300 RESID 73 (L): C 174.691 174.691 175.471 -0.780 RESID 73 (L): CA 52.361 52.361 55.576 -3.215 RESID 73 (L): CB 39.708 39.708 41.028 -1.320 RESID 73 (L): H 8.289 8.289 8.739 -0.450 RESID 74 (R): N 121.162 121.162 122.027 -0.865 RESID 74 (R): HA 4.247 4.247 4.553 -0.306 RESID 74 (R): C 173.901 173.901 175.970 -2.069 RESID 74 (R): CA 53.625 53.625 55.912 -2.287 RESID 74 (R): CB 28.134 28.134 31.579 -3.445 RESID 74 (R): H 8.268 8.268 8.014 0.254 RESID 75 (G): N 110.230 110.230 112.610 -2.380 RESID 75 (G): C 171.504 171.504 174.242 -2.738 RESID 75 (G): CA 42.404 42.404 44.722 -2.318 RESID 75 (G): H 8.367 8.367 8.621 -0.254 N HA C CA CB H RESID 3 (I): 2.217 -0.186 -3.437 -3.082 -2.483 -0.034 RESID 4 (F): -0.430 -0.028 -2.751 -3.148 -2.947 0.216 RESID 5 (V): -2.346 -0.023 -2.504 -2.805 -1.855 0.047 RESID 6 (K): -1.064 0.191 -1.580 -2.524 -2.592 -0.550 RESID 7 (T): -1.216 -0.186 -2.584 -1.949 -3.008 0.420 RESID 8 (L): 0.539 0.005 -0.650 -1.674 -2.575 0.592 RESID 9 (T): -2.401 0.188 -2.610 -2.476 -2.046 -0.014 RESID 10 (G): -2.379 ----- -1.515 -2.364 ----- -0.196 RESID 11 (K): -2.356 -0.040 -1.321 -2.112 -4.715 -0.939 RESID 12 (T): -0.914 0.245 -2.859 -2.258 -1.653 0.367 RESID 13 (I): -3.101 0.093 -3.265 -2.917 -1.157 0.164 RESID 14 (T): -2.698 -0.118 -2.893 -2.885 -2.147 0.124 RESID 15 (L): -3.855 0.045 -2.871 -3.514 -0.686 0.265 RESID 16 (E): 0.506 -0.001 -3.082 -3.869 -5.125 -0.315 RESID 17 (V): -4.440 0.245 -3.274 -4.203 -2.223 0.922 RESID 18 (E): -2.953 ----- ----- ----- ----- -0.568 RESID 19 (P): ----- -0.354 -3.809 -1.399 -2.668 ----- RESID 20 (S): -8.890 -0.238 -1.267 -2.727 -3.298 -0.571 RESID 21 (D): -1.433 -0.188 -3.062 -2.356 -6.536 0.118 RESID 22 (T): -0.408 0.291 -2.003 -2.873 -2.804 -0.017 RESID 23 (I): 0.644 -0.162 -1.461 -3.180 -5.124 0.086 RESID 24 (E): 0.674 -0.057 -3.662 -3.225 -3.300 0.228 RESID 25 (N): 0.899 -0.105 -1.717 -2.277 -2.321 0.164 RESID 26 (A): -1.053 -0.232 -3.532 -2.120 -5.126 0.454 RESID 27 (K): -1.980 ----- ----- ----- ----- 0.112 RESID 28 (A): ----- 0.026 -1.622 -2.763 -3.448 ----- RESID 29 (K): 0.114 0.120 -1.620 -2.698 -2.228 -0.242 RESID 30 (I): 2.378 0.504 -1.711 -2.081 -3.812 0.260 RESID 31 (Q): 2.568 -0.509 -2.328 -2.125 -3.064 0.535 RESID 32 (D): -0.969 -0.184 -4.434 -3.343 -5.601 -0.364 RESID 33 (K): -3.174 -0.016 -2.852 -2.501 -1.581 -0.313 RESID 34 (E): -3.067 0.100 -2.503 -3.542 -1.550 0.270 RESID 35 (G): 0.274 ----- -3.316 ----- ----- 0.383 RESID 36 (I): -4.290 ----- ----- ----- ----- -0.886 RESID 38 (P): ----- -0.295 -2.241 -1.555 -2.084 ----- RESID 39 (D): -4.468 -0.022 -3.207 -4.257 -5.882 0.258 RESID 40 (Q): 2.475 -0.044 -3.014 -2.929 -1.178 -0.038 RESID 41 (Q): -0.523 ----- -2.333 ----- ----- -0.018 RESID 42 (R): -8.816 -0.230 -2.845 -2.504 -4.091 0.109 RESID 43 (L): -2.467 0.512 -3.909 -3.288 1.126 -0.014 RESID 44 (I): -3.307 0.424 -0.775 -3.641 -2.933 -0.220 RESID 45 (F): -0.425 -0.033 -3.037 -1.963 -1.194 0.055 RESID 46 (A): -23.577 -0.388 -2.427 -2.268 -2.377 1.914 RESID 47 (G): -4.272 ----- -3.780 -2.242 ----- -0.053 RESID 48 (K): 2.014 0.327 -5.107 -5.429 -0.109 0.015 RESID 49 (Q): 3.751 0.308 -2.612 -4.061 -2.483 0.410 RESID 50 (L): 6.129 -0.554 -2.636 -1.992 -3.987 1.146 RESID 51 (E): 1.981 0.145 -3.906 -3.223 -3.478 -0.014 RESID 52 (D): -2.655 -0.136 -4.103 -2.821 -3.761 -0.318 RESID 53 (G): -2.395 ----- -2.642 -3.037 ----- 0.597 RESID 54 (R): -1.618 -0.260 -3.188 -2.145 -1.922 -0.729 RESID 55 (T): -5.038 -0.063 -3.017 -2.655 -1.817 -0.688 RESID 56 (L): -3.406 -0.184 -0.929 -1.643 -3.323 -0.452 RESID 57 (S): -2.080 -0.005 -0.748 -4.177 -3.172 0.052 RESID 58 (D): 0.945 -0.179 -3.279 -3.470 -6.120 0.109 RESID 59 (Y): -0.932 0.238 -3.007 -3.902 -1.881 -0.318 RESID 60 (N): -0.507 -0.043 -3.338 -2.350 -1.809 -0.085 RESID 61 (I): 0.073 -0.354 -4.463 -3.457 -3.297 -1.097 RESID 62 (Q): -2.699 -0.006 -2.780 -3.765 -0.779 -0.846 RESID 63 (K): 0.013 -0.097 -3.433 -1.337 -2.516 0.075 RESID 64 (E): -3.822 -0.680 -2.770 -3.177 -5.232 0.869 RESID 65 (S): -0.043 -0.336 -4.518 0.788 -3.924 -0.378 RESID 66 (T): -4.742 0.350 -3.204 -2.700 -1.131 -0.044 RESID 67 (L): -1.905 0.257 -2.637 -2.719 -3.077 0.110 RESID 68 (H): -2.691 0.124 -4.192 -3.479 -2.580 -0.253 RESID 69 (L): -2.790 -0.314 -2.074 -1.777 -2.609 -0.849 RESID 70 (V): 1.730 -0.016 3.131 -1.044 -3.244 0.271 RESID 71 (L): -0.310 0.062 -1.784 -1.805 -2.922 -0.143 RESID 72 (R): -1.299 -0.186 -2.946 -2.576 -2.551 -0.199 RESID 73 (L): 0.708 0.300 -0.780 -3.215 -1.320 -0.450 RESID 74 (R): -0.865 -0.306 -2.069 -2.287 -3.445 0.254 RESID 75 (G): -2.380 ----- -2.738 -2.318 ----- -0.254 DATA CS_STAT_INFO N RMS: 4.075 ppm Count: 70 Average Difference: 1.546 +/- 3.797 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 71 Average Difference: 0.010 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 2.870 ppm Count: 70 Average Difference: 2.607 +/- 1.208 ppm DATA CS_STAT_INFO CA RMS: 2.853 ppm Count: 68 Average Difference: 2.707 +/- 0.909 ppm DATA CS_STAT_INFO CB RMS: 3.197 ppm Count: 64 Average Difference: 2.851 +/- 1.458 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 70 Average Difference: -0.003 +/- 0.500 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 124.960 124.960 119.122 5.838 RESID 2 (Q): HA 5.089 5.089 4.299 0.790 RESID 2 (Q): C 172.479 172.479 176.063 -3.584 RESID 2 (Q): CA 52.320 52.320 56.555 -4.235 RESID 2 (Q): CB 28.181 28.181 29.287 -1.106 RESID 2 (Q): H 8.807 8.807 8.329 0.478 RESID 3 (I): N 116.556 116.556 113.920 2.636 RESID 3 (I): HA 4.178 4.178 4.374 -0.196 RESID 3 (I): C 169.813 169.813 173.789 -3.976 RESID 3 (I): CA 56.621 56.621 59.937 -3.316 RESID 3 (I): CB 39.105 39.105 41.777 -2.672 RESID 3 (I): H 8.237 8.237 7.897 0.340 RESID 4 (F): N 118.417 118.417 118.407 0.010 RESID 4 (F): HA 5.499 5.499 5.492 0.007 RESID 4 (F): C 172.505 172.505 174.949 -2.444 RESID 4 (F): CA 52.824 52.824 56.269 -3.445 RESID 4 (F): CB 38.890 38.890 43.272 -4.381 RESID 4 (F): H 8.675 8.675 8.688 -0.013 RESID 5 (V): N 120.755 120.755 121.842 -1.087 RESID 5 (V): HA 4.587 4.587 4.652 -0.065 RESID 5 (V): C 172.070 172.070 174.476 -2.406 RESID 5 (V): CA 58.120 58.120 61.086 -2.966 RESID 5 (V): CB 32.048 32.048 35.108 -3.060 RESID 5 (V): H 9.190 9.190 9.261 -0.071 RESID 6 (K): N 127.964 127.964 128.086 -0.122 RESID 6 (K): HA 5.238 5.238 4.655 0.583 RESID 6 (K): C 174.119 174.119 175.736 -1.617 RESID 6 (K): CA 51.871 51.871 54.654 -2.783 RESID 6 (K): CB 32.668 32.668 34.741 -2.073 RESID 6 (K): H 8.758 8.758 9.180 -0.422 RESID 7 (T): N 115.618 115.618 118.117 -2.499 RESID 7 (T): HA 4.912 4.912 4.737 0.175 RESID 7 (T): C 173.994 173.994 176.117 -2.123 RESID 7 (T): CA 57.844 57.844 59.871 -2.027 RESID 7 (T): CB 68.137 68.137 71.635 -3.498 RESID 7 (T): H 8.573 8.573 8.064 0.509 RESID 8 (L): N 122.083 122.083 120.460 1.623 RESID 8 (L): HA 4.209 4.209 4.253 -0.044 RESID 8 (L): C 176.005 176.005 177.913 -1.908 RESID 8 (L): CA 55.656 55.656 56.996 -1.341 RESID 8 (L): CB 39.247 39.247 40.866 -1.619 RESID 8 (L): H 9.034 9.034 8.955 0.079 RESID 9 (T): N 105.803 105.803 106.500 -0.697 RESID 9 (T): HA 4.503 4.503 4.449 0.054 RESID 9 (T): C 172.624 172.624 176.088 -3.464 RESID 9 (T): CA 58.961 58.961 61.624 -2.663 RESID 9 (T): CB 66.541 66.541 69.976 -3.435 RESID 9 (T): H 7.582 7.582 7.287 0.295 RESID 10 (G): N 109.254 109.254 111.607 -2.353 RESID 10 (G): C 171.405 171.405 173.605 -2.200 RESID 10 (G): CA 42.653 42.653 45.629 -2.976 RESID 10 (G): H 7.770 7.770 8.437 -0.667 RESID 11 (K): N 121.278 121.278 123.575 -2.297 RESID 11 (K): HA 4.308 4.308 4.122 0.186 RESID 11 (K): C 173.489 173.489 175.665 -2.176 RESID 11 (K): CA 53.385 53.385 56.780 -3.395 RESID 11 (K): CB 30.172 30.172 32.930 -2.758 RESID 11 (K): H 7.313 7.313 7.317 -0.004 RESID 12 (T): N 120.644 120.644 120.664 -0.020 RESID 12 (T): HA 4.972 4.972 4.966 0.006 RESID 12 (T): C 171.547 171.547 174.688 -3.141 RESID 12 (T): CA 59.880 59.880 61.623 -1.743 RESID 12 (T): CB 67.386 67.386 69.254 -1.868 RESID 12 (T): H 8.659 8.659 8.181 0.478 RESID 13 (I): N 125.497 125.497 127.003 -1.506 RESID 13 (I): HA 4.538 4.538 4.525 0.013 RESID 13 (I): C 172.300 172.300 175.300 -3.000 RESID 13 (I): CA 57.114 57.114 60.082 -2.968 RESID 13 (I): CB 38.695 38.695 39.731 -1.036 RESID 13 (I): H 9.169 9.169 8.993 0.176 RESID 14 (T): N 120.078 120.078 122.359 -2.281 RESID 14 (T): HA 4.883 4.883 4.847 0.036 RESID 14 (T): C 170.915 170.915 173.739 -2.824 RESID 14 (T): CA 58.998 58.998 61.931 -2.933 RESID 14 (T): CB 67.221 67.221 69.533 -2.312 RESID 14 (T): H 8.596 8.596 8.615 -0.019 RESID 15 (L): N 124.381 124.381 126.770 -2.389 RESID 15 (L): HA 4.756 4.756 4.677 0.079 RESID 15 (L): C 172.377 172.377 174.729 -2.352 RESID 15 (L): CA 50.001 50.001 53.640 -3.639 RESID 15 (L): CB 44.121 44.121 46.207 -2.086 RESID 15 (L): H 8.706 8.706 7.867 0.839 RESID 16 (E): N 122.156 122.156 123.054 -0.898 RESID 16 (E): HA 4.852 4.852 4.470 0.382 RESID 16 (E): C 172.785 172.785 174.954 -2.169 RESID 16 (E): CA 51.717 51.717 55.637 -3.920 RESID 16 (E): CB 25.232 25.232 30.947 -5.715 RESID 16 (E): H 8.259 8.259 8.583 -0.324 RESID 17 (V): N 115.706 115.706 119.084 -3.378 RESID 17 (V): HA 4.633 4.633 4.602 0.031 RESID 17 (V): C 171.495 171.495 174.164 -2.669 RESID 17 (V): CA 55.667 55.667 60.366 -4.699 RESID 17 (V): CB 33.215 33.215 34.888 -1.673 RESID 17 (V): H 8.631 8.631 7.894 0.737 RESID 18 (E): N 117.702 117.702 120.987 -3.285 RESID 18 (E): H 7.705 7.705 8.454 -0.749 RESID 19 (P): HA 4.037 4.037 4.172 -0.135 RESID 19 (P): C 172.411 172.411 177.503 -5.092 RESID 19 (P): CA 62.565 62.565 65.291 -2.726 RESID 19 (P): CB 29.354 29.354 32.062 -2.708 RESID 20 (S): N 104.376 104.376 112.006 -7.630 RESID 20 (S): HA 4.270 4.270 4.245 0.025 RESID 20 (S): C 172.006 172.006 175.115 -3.109 RESID 20 (S): CA 54.697 54.697 59.038 -4.341 RESID 20 (S): CB 60.491 60.491 63.099 -2.608 RESID 20 (S): H 7.127 7.127 8.339 -1.212 RESID 21 (D): N 121.646 121.646 123.580 -1.934 RESID 21 (D): HA 4.714 4.714 4.605 0.109 RESID 21 (D): C 172.786 172.786 174.635 -1.849 RESID 21 (D): CA 51.436 51.436 54.913 -3.477 RESID 21 (D): CB 36.288 36.288 41.705 -5.417 RESID 21 (D): H 7.890 7.890 7.809 0.081 RESID 22 (T): N 109.295 109.295 111.799 -2.504 RESID 22 (T): HA 4.833 4.833 4.466 0.367 RESID 22 (T): C 173.653 173.653 176.109 -2.456 RESID 22 (T): CA 57.439 57.439 59.848 -2.409 RESID 22 (T): CB 68.925 68.925 71.529 -2.604 RESID 22 (T): H 8.202 8.202 7.887 0.315 RESID 23 (I): N 121.424 121.424 120.046 1.378 RESID 23 (I): HA 3.596 3.596 3.868 -0.272 RESID 23 (I): C 176.250 176.250 177.423 -1.173 RESID 23 (I): CA 59.208 59.208 61.886 -2.678 RESID 23 (I): CB 31.692 31.692 36.416 -4.724 RESID 23 (I): H 8.450 8.450 8.531 -0.081 RESID 24 (E): N 120.359 120.359 121.293 -0.934 RESID 24 (E): HA 3.814 3.814 3.925 -0.111 RESID 24 (E): C 175.008 175.008 178.789 -3.781 RESID 24 (E): CA 56.671 56.671 60.246 -3.575 RESID 24 (E): CB 25.586 25.586 29.134 -3.548 RESID 24 (E): H 8.802 8.802 7.940 0.862 RESID 25 (N): N 119.035 119.035 117.797 1.238 RESID 25 (N): HA 4.393 4.393 4.527 -0.134 RESID 25 (N): C 175.438 175.438 177.484 -2.046 RESID 25 (N): CA 53.655 53.655 55.969 -2.314 RESID 25 (N): CB 36.269 36.269 38.646 -2.377 RESID 25 (N): H 7.928 7.928 7.659 0.269 RESID 26 (A): N 122.272 122.272 123.640 -1.368 RESID 26 (A): HA 3.811 3.811 3.953 -0.142 RESID 26 (A): C 176.256 176.256 179.466 -3.210 RESID 26 (A): CA 53.046 53.046 55.312 -2.266 RESID 26 (A): CB 13.254 13.254 18.559 -5.305 RESID 26 (A): H 7.949 7.949 7.414 0.535 RESID 27 (K): N 117.069 117.069 119.207 -2.138 RESID 27 (K): H 8.469 8.469 8.466 0.003 RESID 28 (A): HA 4.069 4.069 3.999 0.070 RESID 28 (A): C 177.699 177.699 179.240 -1.541 RESID 28 (A): CA 52.567 52.567 55.042 -2.475 RESID 28 (A): CB 14.953 14.953 18.358 -3.405 RESID 29 (K): N 119.644 119.644 119.061 0.583 RESID 29 (K): HA 4.101 4.101 4.003 0.098 RESID 29 (K): C 177.487 177.487 179.000 -1.513 RESID 29 (K): CA 56.825 56.825 59.507 -2.682 RESID 29 (K): CB 30.222 30.222 32.529 -2.307 RESID 29 (K): H 7.726 7.726 7.578 0.148 RESID 30 (I): N 121.905 121.905 120.323 1.582 RESID 30 (I): HA 4.182 4.182 3.656 0.526 RESID 30 (I): C 175.724 175.724 177.096 -1.372 RESID 30 (I): CA 63.545 63.545 65.567 -2.022 RESID 30 (I): CB 34.205 34.205 37.994 -3.789 RESID 30 (I): H 8.206 8.206 7.936 0.270 RESID 31 (Q): N 123.624 123.624 120.255 3.369 RESID 31 (Q): HA 3.736 3.736 4.082 -0.346 RESID 31 (Q): C 176.118 176.118 177.530 -1.412 RESID 31 (Q): CA 57.098 57.098 59.146 -2.048 RESID 31 (Q): CB 25.550 25.550 28.238 -2.688 RESID 31 (Q): H 8.597 8.597 7.905 0.692 RESID 32 (D): N 118.441 118.441 118.766 -0.325 RESID 32 (D): HA 4.314 4.314 4.485 -0.171 RESID 32 (D): C 173.568 173.568 178.299 -4.731 RESID 32 (D): CA 53.364 53.364 56.358 -2.994 RESID 32 (D): CB 35.153 35.153 40.942 -5.789 RESID 32 (D): H 7.994 7.994 7.749 0.245 RESID 33 (K): N 115.568 115.568 118.928 -3.360 RESID 33 (K): HA 4.295 4.295 4.235 0.060 RESID 33 (K): C 174.935 174.935 178.529 -3.594 RESID 33 (K): CA 55.431 55.431 58.517 -3.086 RESID 33 (K): CB 31.813 31.813 33.119 -1.306 RESID 33 (K): H 7.383 7.383 7.453 -0.070 RESID 34 (E): N 113.069 113.069 114.943 -1.874 RESID 34 (E): HA 4.619 4.619 4.475 0.144 RESID 34 (E): C 174.551 174.551 177.238 -2.687 RESID 34 (E): CA 52.222 52.222 56.013 -3.791 RESID 34 (E): CB 28.913 28.913 30.246 -1.333 RESID 34 (E): H 8.697 8.697 8.425 0.272 RESID 35 (G): N 108.734 108.734 108.706 0.028 RESID 35 (G): C 170.888 170.888 174.573 -3.685 RESID 35 (G): H 8.564 8.564 7.812 0.752 RESID 36 (I): N 116.747 116.747 121.876 -5.129 RESID 36 (I): H 6.763 6.763 7.689 -0.926 RESID 38 (P): HA 3.992 3.992 4.333 -0.341 RESID 38 (P): C 175.657 175.657 177.882 -2.225 RESID 38 (P): CA 63.734 63.734 65.178 -1.444 RESID 38 (P): CB 30.159 30.159 32.162 -2.003 RESID 39 (D): N 113.150 113.150 118.422 -5.272 RESID 39 (D): HA 4.405 4.405 4.443 -0.038 RESID 39 (D): C 173.637 173.637 176.792 -3.155 RESID 39 (D): CA 51.963 51.963 56.211 -4.248 RESID 39 (D): CB 34.299 34.299 40.195 -5.896 RESID 39 (D): H 8.758 8.758 8.480 0.278 RESID 40 (Q): N 118.365 118.365 115.954 2.411 RESID 40 (Q): HA 4.401 4.401 4.382 0.019 RESID 40 (Q): C 172.173 172.173 175.077 -2.904 RESID 40 (Q): CA 52.926 52.926 55.798 -2.872 RESID 40 (Q): CB 27.423 27.423 28.816 -1.393 RESID 40 (Q): H 7.949 7.949 7.980 -0.031 RESID 41 (Q): N 117.813 117.813 119.242 -1.429 RESID 41 (Q): C 172.785 172.785 175.427 -2.642 RESID 41 (Q): H 7.490 7.490 7.327 0.163 RESID 42 (R): N 115.761 115.761 125.577 -9.816 RESID 42 (R): HA 4.427 4.427 4.653 -0.226 RESID 42 (R): C 171.412 171.412 174.033 -2.621 RESID 42 (R): CA 52.312 52.312 55.051 -2.739 RESID 42 (R): CB 28.635 28.635 32.736 -4.101 RESID 42 (R): H 8.631 8.631 8.436 0.195 RESID 43 (L): N 124.185 124.185 126.479 -2.294 RESID 43 (L): HA 5.294 5.294 4.875 0.419 RESID 43 (L): C 172.374 172.374 176.106 -3.732 RESID 43 (L): CA 50.854 50.854 54.297 -3.443 RESID 43 (L): CB 43.114 43.114 43.544 -0.430 RESID 43 (L): H 8.673 8.673 8.661 0.012 RESID 44 (I): N 122.386 122.386 123.873 -1.487 RESID 44 (I): HA 4.919 4.919 4.449 0.470 RESID 44 (I): C 173.248 173.248 174.373 -1.125 RESID 44 (I): CA 56.427 56.427 60.187 -3.760 RESID 44 (I): CB 39.130 39.130 42.256 -3.126 RESID 44 (I): H 8.970 8.970 9.101 -0.131 RESID 45 (F): N 125.287 125.287 126.613 -1.326 RESID 45 (F): HA 4.955 4.955 4.995 -0.040 RESID 45 (F): C 171.645 171.645 175.790 -4.145 RESID 45 (F): CA 54.395 54.395 55.953 -1.558 RESID 45 (F): CB 41.282 41.282 42.493 -1.211 RESID 45 (F): H 8.658 8.658 8.611 0.047 RESID 46 (A): N 100.596 100.596 121.977 -21.381 RESID 46 (A): HA 3.626 3.626 3.740 -0.114 RESID 46 (A): C 174.527 174.527 177.705 -3.178 RESID 46 (A): CA 49.877 49.877 53.688 -3.811 RESID 46 (A): CB 13.867 13.867 17.636 -3.768 RESID 46 (A): H 8.687 8.687 6.483 2.204 RESID 47 (G): N 102.825 102.825 103.471 -0.646 RESID 47 (G): C 171.138 171.138 174.908 -3.770 RESID 47 (G): CA 42.658 42.658 44.456 -1.798 RESID 47 (G): H 8.193 8.193 7.732 0.461 RESID 48 (K): N 121.451 121.451 118.163 3.288 RESID 48 (K): HA 4.542 4.542 3.856 0.686 RESID 48 (K): C 171.954 171.954 176.880 -4.926 RESID 48 (K): CA 51.653 51.653 57.646 -5.993 RESID 48 (K): CB 31.761 31.761 31.340 0.421 RESID 48 (K): H 7.888 7.888 7.376 0.512 RESID 49 (Q): N 121.884 121.884 118.564 3.320 RESID 49 (Q): HA 4.418 4.418 4.022 0.396 RESID 49 (Q): C 173.073 173.073 175.587 -2.514 RESID 49 (Q): CA 52.999 52.999 55.950 -2.951 RESID 49 (Q): CB 26.041 26.041 29.192 -3.151 RESID 49 (Q): H 8.521 8.521 7.773 0.748 RESID 50 (L): N 125.208 125.208 120.553 4.655 RESID 50 (L): HA 3.946 3.946 4.063 -0.117 RESID 50 (L): C 173.823 173.823 177.248 -3.425 RESID 50 (L): CA 51.582 51.582 55.306 -3.724 RESID 50 (L): CB 38.906 38.906 40.162 -1.256 RESID 50 (L): H 8.427 8.427 8.253 0.174 RESID 51 (E): N 122.400 122.400 124.314 -1.914 RESID 51 (E): HA 4.424 4.424 4.459 -0.035 RESID 51 (E): C 173.730 173.730 176.139 -2.409 RESID 51 (E): CA 52.821 52.821 55.828 -3.007 RESID 51 (E): CB 27.076 27.076 31.404 -4.328 RESID 51 (E): H 8.333 8.333 8.485 -0.152 RESID 52 (D): N 119.615 119.615 122.748 -3.133 RESID 52 (D): HA 4.259 4.259 4.677 -0.418 RESID 52 (D): C 173.507 173.507 176.600 -3.093 RESID 52 (D): CA 53.536 53.536 55.135 -1.599 RESID 52 (D): CB 36.441 36.441 41.319 -4.878 RESID 52 (D): H 8.490 8.490 8.695 -0.205 RESID 53 (G): N 104.158 104.158 106.168 -2.010 RESID 53 (G): C 172.296 172.296 174.324 -2.028 RESID 53 (G): CA 42.633 42.633 44.694 -2.061 RESID 53 (G): H 8.622 8.622 8.262 0.360 RESID 54 (R): N 119.010 119.010 120.446 -1.436 RESID 54 (R): HA 4.468 4.468 4.549 -0.081 RESID 54 (R): C 172.237 172.237 176.741 -4.504 RESID 54 (R): CA 51.747 51.747 54.846 -3.099 RESID 54 (R): CB 29.572 29.572 30.993 -1.421 RESID 54 (R): H 7.397 7.397 8.031 -0.634 RESID 55 (T): N 106.762 106.762 112.501 -5.739 RESID 55 (T): HA 4.545 4.545 4.382 0.163 RESID 55 (T): C 173.492 173.492 176.570 -3.078 RESID 55 (T): CA 57.122 57.122 61.097 -3.975 RESID 55 (T): CB 69.087 69.087 70.114 -1.027 RESID 55 (T): H 7.536 7.536 8.363 -0.827 RESID 56 (L): N 119.096 119.096 123.046 -3.950 RESID 56 (L): HA 3.962 3.962 4.094 -0.132 RESID 56 (L): C 178.169 178.169 179.184 -1.015 RESID 56 (L): CA 56.276 56.276 58.022 -1.746 RESID 56 (L): CB 37.245 37.245 41.180 -3.935 RESID 56 (L): H 8.258 8.258 8.561 -0.303 RESID 57 (S): N 113.389 113.389 114.157 -0.768 RESID 57 (S): HA 4.180 4.180 4.178 0.002 RESID 57 (S): C 175.491 175.491 176.697 -1.206 RESID 57 (S): CA 57.967 57.967 61.462 -3.495 RESID 57 (S): CB 59.730 59.730 62.245 -2.515 RESID 57 (S): H 8.484 8.484 8.433 0.051 RESID 58 (D): N 122.795 122.795 121.671 1.124 RESID 58 (D): HA 4.274 4.274 4.501 -0.227 RESID 58 (D): C 173.529 173.529 177.192 -3.663 RESID 58 (D): CA 52.819 52.819 56.056 -3.237 RESID 58 (D): CB 34.660 34.660 40.453 -5.793 RESID 58 (D): H 7.893 7.893 7.919 -0.026 RESID 59 (Y): N 116.135 116.135 117.427 -1.292 RESID 59 (Y): HA 4.623 4.623 4.418 0.205 RESID 59 (Y): C 171.756 171.756 174.491 -2.735 RESID 59 (Y): CA 55.546 55.546 58.962 -3.416 RESID 59 (Y): CB 37.146 37.146 39.159 -2.013 RESID 59 (Y): H 7.243 7.243 7.532 -0.289 RESID 60 (N): N 115.660 115.660 115.856 -0.196 RESID 60 (N): HA 4.281 4.281 4.343 -0.062 RESID 60 (N): C 171.419 171.419 174.522 -3.103 RESID 60 (N): CA 51.470 51.470 54.140 -2.670 RESID 60 (N): CB 34.647 34.647 35.796 -1.149 RESID 60 (N): H 8.108 8.108 8.178 -0.070 RESID 61 (I): N 118.591 118.591 118.968 -0.377 RESID 61 (I): HA 3.259 3.259 3.439 -0.180 RESID 61 (I): C 171.673 171.673 176.145 -4.472 RESID 61 (I): CA 59.737 59.737 62.671 -2.934 RESID 61 (I): CB 34.117 34.117 37.116 -2.999 RESID 61 (I): H 7.031 7.031 8.048 -1.017 RESID 62 (Q): N 125.176 125.176 127.192 -2.016 RESID 62 (Q): HA 4.468 4.468 4.505 -0.037 RESID 62 (Q): C 172.907 172.907 175.192 -2.285 RESID 62 (Q): CA 50.947 50.947 54.509 -3.562 RESID 62 (Q): CB 29.300 29.300 30.464 -1.164 RESID 62 (Q): H 7.645 7.645 8.330 -0.685 RESID 63 (K): N 120.040 120.040 118.845 1.195 RESID 63 (K): HA 3.910 3.910 4.285 -0.375 RESID 63 (K): C 173.589 173.589 177.067 -3.478 RESID 63 (K): CA 55.292 55.292 56.541 -1.249 RESID 63 (K): CB 29.920 29.920 33.031 -3.111 RESID 63 (K): H 8.416 8.416 8.177 0.239 RESID 64 (E): N 113.699 113.699 118.301 -4.602 RESID 64 (E): HA 3.516 3.516 4.181 -0.665 RESID 64 (E): C 172.267 172.267 175.973 -3.706 RESID 64 (E): CA 54.715 54.715 57.610 -2.895 RESID 64 (E): CB 22.801 22.801 27.782 -4.981 RESID 64 (E): H 9.180 9.180 8.422 0.758 RESID 65 (S): N 115.564 115.564 114.465 1.099 RESID 65 (S): HA 4.531 4.531 4.834 -0.303 RESID 65 (S): C 169.375 169.375 174.391 -5.016 RESID 65 (S): CA 58.422 58.422 58.291 0.132 RESID 65 (S): CB 62.153 62.153 65.241 -3.088 RESID 65 (S): H 7.818 7.818 8.032 -0.214 RESID 66 (T): N 117.311 117.311 122.391 -5.080 RESID 66 (T): HA 5.106 5.106 4.754 0.352 RESID 66 (T): C 171.057 171.057 174.258 -3.201 RESID 66 (T): CA 59.814 59.814 62.304 -2.490 RESID 66 (T): CB 67.491 67.491 68.733 -1.242 RESID 66 (T): H 8.704 8.704 8.935 -0.231 RESID 67 (L): N 127.157 127.157 128.135 -0.978 RESID 67 (L): HA 4.951 4.951 4.632 0.319 RESID 67 (L): C 173.090 173.090 175.508 -2.418 RESID 67 (L): CA 51.708 51.708 54.236 -2.528 RESID 67 (L): CB 41.391 41.391 44.711 -3.320 RESID 67 (L): H 9.318 9.318 9.224 0.094 RESID 68 (H): N 118.227 118.227 120.853 -2.626 RESID 68 (H): HA 5.170 5.170 4.760 0.410 RESID 68 (H): C 170.031 170.031 174.107 -4.076 RESID 68 (H): CA 52.064 52.064 55.843 -3.779 RESID 68 (H): CB 27.536 27.536 30.317 -2.781 RESID 68 (H): H 9.141 9.141 9.501 -0.360 RESID 69 (L): N 124.847 124.847 128.577 -3.730 RESID 69 (L): HA 5.108 5.108 4.973 0.136 RESID 69 (L): C 172.304 172.304 174.814 -2.510 RESID 69 (L): CA 51.646 51.646 53.920 -2.274 RESID 69 (L): CB 41.603 41.603 42.586 -0.983 RESID 69 (L): H 8.332 8.332 8.388 -0.056 RESID 70 (V): N 128.173 128.173 128.372 -0.199 RESID 70 (V): HA 4.450 4.450 4.450 -0.000 RESID 70 (V): C 177.746 177.746 174.500 3.246 RESID 70 (V): CA 58.395 58.395 60.040 -1.645 RESID 70 (V): CB 31.198 31.198 33.847 -2.649 RESID 70 (V): H 9.159 9.159 9.218 -0.059 RESID 71 (L): N 124.557 124.557 123.467 1.090 RESID 71 (L): HA 4.922 4.922 4.994 -0.072 RESID 71 (L): C 174.917 174.917 176.860 -1.943 RESID 71 (L): CA 51.830 51.830 53.130 -1.300 RESID 71 (L): CB 39.997 39.997 43.794 -3.797 RESID 71 (L): H 8.273 8.273 8.303 -0.030 RESID 72 (R): N 123.440 123.440 122.812 0.628 RESID 72 (R): HA 4.249 4.249 4.542 -0.293 RESID 72 (R): C 172.657 172.657 175.109 -2.452 RESID 72 (R): CA 52.746 52.746 55.155 -2.409 RESID 72 (R): CB 28.058 28.058 30.596 -2.538 RESID 72 (R): H 8.532 8.532 8.222 0.310 RESID 73 (L): N 124.189 124.189 125.165 -0.976 RESID 73 (L): HA 4.271 4.271 4.621 -0.350 RESID 73 (L): C 174.691 174.691 176.527 -1.836 RESID 73 (L): CA 52.361 52.361 54.509 -2.148 RESID 73 (L): CB 39.708 39.708 44.740 -5.032 RESID 73 (L): H 8.289 8.289 8.539 -0.250 RESID 74 (R): N 121.162 121.162 126.016 -4.854 RESID 74 (R): HA 4.247 4.247 4.278 -0.031 RESID 74 (R): C 173.901 173.901 176.545 -2.644 RESID 74 (R): CA 53.625 53.625 56.426 -2.801 RESID 74 (R): CB 28.134 28.134 30.549 -2.416 RESID 74 (R): H 8.268 8.268 8.620 -0.352 RESID 75 (G): N 110.230 110.230 110.224 0.006 RESID 75 (G): C 171.504 171.504 174.142 -2.638 RESID 75 (G): CA 42.404 42.404 44.286 -1.882 RESID 75 (G): H 8.367 8.367 8.485 -0.118 N HA C CA CB H RESID 3 (I): 2.636 -0.196 -3.976 -3.316 -2.672 0.340 RESID 4 (F): 0.010 0.007 -2.444 -3.445 -4.381 -0.013 RESID 5 (V): -1.087 -0.065 -2.406 -2.966 -3.060 -0.071 RESID 6 (K): -0.122 0.583 -1.617 -2.783 -2.073 -0.422 RESID 7 (T): -2.499 0.175 -2.123 -2.027 -3.498 0.509 RESID 8 (L): 1.623 -0.044 -1.908 -1.341 -1.619 0.079 RESID 9 (T): -0.697 0.054 -3.464 -2.663 -3.435 0.295 RESID 10 (G): -2.353 ----- -2.200 -2.976 ----- -0.667 RESID 11 (K): -2.297 0.186 -2.176 -3.395 -2.758 -0.004 RESID 12 (T): -0.020 0.006 -3.141 -1.743 -1.868 0.478 RESID 13 (I): -1.506 0.013 -3.000 -2.968 -1.036 0.176 RESID 14 (T): -2.281 0.036 -2.824 -2.933 -2.312 -0.019 RESID 15 (L): -2.389 0.079 -2.352 -3.639 -2.086 0.839 RESID 16 (E): -0.898 0.382 -2.169 -3.920 -5.715 -0.324 RESID 17 (V): -3.378 0.031 -2.669 -4.699 -1.673 0.737 RESID 18 (E): -3.285 ----- ----- ----- ----- -0.749 RESID 19 (P): ----- -0.135 -5.092 -2.726 -2.708 ----- RESID 20 (S): -7.630 0.025 -3.109 -4.341 -2.608 -1.212 RESID 21 (D): -1.934 0.109 -1.849 -3.477 -5.417 0.081 RESID 22 (T): -2.504 0.367 -2.456 -2.409 -2.604 0.315 RESID 23 (I): 1.378 -0.272 -1.173 -2.678 -4.724 -0.081 RESID 24 (E): -0.934 -0.111 -3.781 -3.575 -3.548 0.862 RESID 25 (N): 1.238 -0.134 -2.046 -2.314 -2.377 0.269 RESID 26 (A): -1.368 -0.142 -3.210 -2.266 -5.305 0.535 RESID 27 (K): -2.138 ----- ----- ----- ----- 0.003 RESID 28 (A): ----- 0.070 -1.541 -2.475 -3.405 ----- RESID 29 (K): 0.583 0.098 -1.513 -2.682 -2.307 0.148 RESID 30 (I): 1.582 0.526 -1.372 -2.022 -3.789 0.270 RESID 31 (Q): 3.369 -0.346 -1.412 -2.048 -2.688 0.692 RESID 32 (D): -0.325 -0.171 -4.731 -2.994 -5.789 0.245 RESID 33 (K): -3.360 0.060 -3.594 -3.086 -1.306 -0.070 RESID 34 (E): -1.874 0.144 -2.687 -3.791 -1.333 0.272 RESID 35 (G): 0.028 ----- -3.685 ----- ----- 0.752 RESID 36 (I): -5.129 ----- ----- ----- ----- -0.926 RESID 38 (P): ----- -0.341 -2.225 -1.444 -2.003 ----- RESID 39 (D): -5.272 -0.038 -3.155 -4.248 -5.896 0.278 RESID 40 (Q): 2.411 0.019 -2.904 -2.872 -1.393 -0.031 RESID 41 (Q): -1.429 ----- -2.642 ----- ----- 0.163 RESID 42 (R): -9.816 -0.226 -2.621 -2.739 -4.101 0.195 RESID 43 (L): -2.294 0.419 -3.732 -3.443 -0.430 0.012 RESID 44 (I): -1.487 0.470 -1.125 -3.760 -3.126 -0.131 RESID 45 (F): -1.326 -0.040 -4.145 -1.558 -1.211 0.047 RESID 46 (A): -21.381 -0.114 -3.178 -3.811 -3.768 2.204 RESID 47 (G): -0.646 ----- -3.770 -1.798 ----- 0.461 RESID 48 (K): 3.288 0.686 -4.926 -5.993 0.421 0.512 RESID 49 (Q): 3.320 0.396 -2.514 -2.951 -3.151 0.748 RESID 50 (L): 4.655 -0.117 -3.425 -3.724 -1.256 0.174 RESID 51 (E): -1.914 -0.035 -2.409 -3.007 -4.328 -0.152 RESID 52 (D): -3.133 -0.418 -3.093 -1.599 -4.878 -0.205 RESID 53 (G): -2.010 ----- -2.028 -2.061 ----- 0.360 RESID 54 (R): -1.436 -0.081 -4.504 -3.099 -1.421 -0.634 RESID 55 (T): -5.739 0.163 -3.078 -3.975 -1.027 -0.827 RESID 56 (L): -3.950 -0.132 -1.015 -1.746 -3.935 -0.303 RESID 57 (S): -0.768 0.002 -1.206 -3.495 -2.515 0.051 RESID 58 (D): 1.124 -0.227 -3.663 -3.237 -5.793 -0.026 RESID 59 (Y): -1.292 0.205 -2.735 -3.416 -2.013 -0.289 RESID 60 (N): -0.196 -0.062 -3.103 -2.670 -1.149 -0.070 RESID 61 (I): -0.377 -0.180 -4.472 -2.934 -2.999 -1.017 RESID 62 (Q): -2.016 -0.037 -2.285 -3.562 -1.164 -0.685 RESID 63 (K): 1.195 -0.375 -3.478 -1.249 -3.111 0.239 RESID 64 (E): -4.602 -0.665 -3.706 -2.895 -4.981 0.758 RESID 65 (S): 1.099 -0.303 -5.016 0.132 -3.088 -0.214 RESID 66 (T): -5.080 0.352 -3.201 -2.490 -1.242 -0.231 RESID 67 (L): -0.978 0.319 -2.418 -2.528 -3.320 0.094 RESID 68 (H): -2.626 0.410 -4.076 -3.779 -2.781 -0.360 RESID 69 (L): -3.730 0.136 -2.510 -2.274 -0.983 -0.056 RESID 70 (V): -0.199 -0.000 3.246 -1.645 -2.649 -0.059 RESID 71 (L): 1.090 -0.072 -1.943 -1.300 -3.797 -0.030 RESID 72 (R): 0.628 -0.293 -2.452 -2.409 -2.538 0.310 RESID 73 (L): -0.976 -0.350 -1.836 -2.148 -5.032 -0.250 RESID 74 (R): -4.854 -0.031 -2.644 -2.801 -2.416 -0.352 RESID 75 (G): 0.006 ----- -2.638 -1.882 ----- -0.118 DATA CS_STAT_INFO N RMS: 3.871 ppm Count: 70 Average Difference: 1.463 +/- 3.609 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 71 Average Difference: -0.052 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 2.995 ppm Count: 70 Average Difference: 2.742 +/- 1.215 ppm DATA CS_STAT_INFO CA RMS: 2.987 ppm Count: 68 Average Difference: 2.829 +/- 0.967 ppm DATA CS_STAT_INFO CB RMS: 3.200 ppm Count: 64 Average Difference: 2.848 +/- 1.471 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 70 Average Difference: -0.063 +/- 0.515 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 124.960 124.960 120.250 4.710 RESID 2 (Q): HA 5.089 5.089 5.041 0.048 RESID 2 (Q): C 172.479 172.479 173.398 -0.919 RESID 2 (Q): CA 52.320 52.320 54.532 -2.212 RESID 2 (Q): CB 28.181 28.181 32.148 -3.967 RESID 2 (Q): H 8.807 8.807 8.297 0.510 RESID 3 (I): N 116.556 116.556 113.935 2.621 RESID 3 (I): HA 4.178 4.178 4.867 -0.689 RESID 3 (I): C 169.813 169.813 174.064 -4.251 RESID 3 (I): CA 56.621 56.621 59.082 -2.461 RESID 3 (I): CB 39.105 39.105 41.518 -2.413 RESID 3 (I): H 8.237 8.237 8.599 -0.362 RESID 4 (F): N 118.417 118.417 120.371 -1.954 RESID 4 (F): HA 5.499 5.499 5.392 0.107 RESID 4 (F): C 172.505 172.505 175.133 -2.628 RESID 4 (F): CA 52.824 52.824 56.303 -3.479 RESID 4 (F): CB 38.890 38.890 41.776 -2.886 RESID 4 (F): H 8.675 8.675 8.504 0.171 RESID 5 (V): N 120.755 120.755 123.119 -2.364 RESID 5 (V): HA 4.587 4.587 4.781 -0.194 RESID 5 (V): C 172.070 172.070 174.542 -2.472 RESID 5 (V): CA 58.120 58.120 60.709 -2.589 RESID 5 (V): CB 32.048 32.048 34.018 -1.970 RESID 5 (V): H 9.190 9.190 9.094 0.096 RESID 6 (K): N 127.964 127.964 129.320 -1.356 RESID 6 (K): HA 5.238 5.238 4.697 0.541 RESID 6 (K): C 174.119 174.119 175.458 -1.339 RESID 6 (K): CA 51.871 51.871 54.882 -3.011 RESID 6 (K): CB 32.668 32.668 34.867 -2.199 RESID 6 (K): H 8.758 8.758 9.198 -0.440 RESID 7 (T): N 115.618 115.618 118.089 -2.471 RESID 7 (T): HA 4.912 4.912 5.006 -0.094 RESID 7 (T): C 173.994 173.994 176.399 -2.405 RESID 7 (T): CA 57.844 57.844 59.003 -1.159 RESID 7 (T): CB 68.137 68.137 71.754 -3.617 RESID 7 (T): H 8.573 8.573 8.066 0.507 RESID 8 (L): N 122.083 122.083 120.832 1.251 RESID 8 (L): HA 4.209 4.209 4.245 -0.036 RESID 8 (L): C 176.005 176.005 178.108 -2.103 RESID 8 (L): CA 55.656 55.656 57.477 -1.821 RESID 8 (L): CB 39.247 39.247 40.941 -1.694 RESID 8 (L): H 9.034 9.034 8.933 0.101 RESID 9 (T): N 105.803 105.803 108.252 -2.449 RESID 9 (T): HA 4.503 4.503 4.406 0.097 RESID 9 (T): C 172.624 172.624 176.490 -3.866 RESID 9 (T): CA 58.961 58.961 61.819 -2.858 RESID 9 (T): CB 66.541 66.541 69.485 -2.944 RESID 9 (T): H 7.582 7.582 7.873 -0.291 RESID 10 (G): N 109.254 109.254 111.634 -2.380 RESID 10 (G): C 171.405 171.405 174.230 -2.825 RESID 10 (G): CA 42.653 42.653 45.690 -3.037 RESID 10 (G): H 7.770 7.770 8.481 -0.711 RESID 11 (K): N 121.278 121.278 123.964 -2.686 RESID 11 (K): HA 4.308 4.308 4.082 0.226 RESID 11 (K): C 173.489 173.489 175.858 -2.369 RESID 11 (K): CA 53.385 53.385 56.546 -3.161 RESID 11 (K): CB 30.172 30.172 32.455 -2.283 RESID 11 (K): H 7.313 7.313 7.852 -0.539 RESID 12 (T): N 120.644 120.644 120.603 0.041 RESID 12 (T): HA 4.972 4.972 4.899 0.073 RESID 12 (T): C 171.547 171.547 174.787 -3.240 RESID 12 (T): CA 59.880 59.880 61.875 -1.995 RESID 12 (T): CB 67.386 67.386 69.473 -2.087 RESID 12 (T): H 8.659 8.659 8.267 0.392 RESID 13 (I): N 125.497 125.497 128.101 -2.604 RESID 13 (I): HA 4.538 4.538 4.495 0.043 RESID 13 (I): C 172.300 172.300 175.494 -3.194 RESID 13 (I): CA 57.114 57.114 59.858 -2.744 RESID 13 (I): CB 38.695 38.695 39.674 -0.979 RESID 13 (I): H 9.169 9.169 8.801 0.368 RESID 14 (T): N 120.078 120.078 121.965 -1.887 RESID 14 (T): HA 4.883 4.883 4.952 -0.069 RESID 14 (T): C 170.915 170.915 173.882 -2.967 RESID 14 (T): CA 58.998 58.998 61.285 -2.287 RESID 14 (T): CB 67.221 67.221 69.127 -1.906 RESID 14 (T): H 8.596 8.596 8.416 0.180 RESID 15 (L): N 124.381 124.381 127.922 -3.541 RESID 15 (L): HA 4.756 4.756 4.711 0.045 RESID 15 (L): C 172.377 172.377 175.367 -2.990 RESID 15 (L): CA 50.001 50.001 53.597 -3.596 RESID 15 (L): CB 44.121 44.121 44.863 -0.742 RESID 15 (L): H 8.706 8.706 8.598 0.108 RESID 16 (E): N 122.156 122.156 122.260 -0.104 RESID 16 (E): HA 4.852 4.852 4.660 0.192 RESID 16 (E): C 172.785 172.785 175.435 -2.650 RESID 16 (E): CA 51.717 51.717 55.928 -4.211 RESID 16 (E): CB 25.232 25.232 30.670 -5.438 RESID 16 (E): H 8.259 8.259 8.523 -0.264 RESID 17 (V): N 115.706 115.706 118.982 -3.276 RESID 17 (V): HA 4.633 4.633 4.387 0.246 RESID 17 (V): C 171.495 171.495 174.965 -3.470 RESID 17 (V): CA 55.667 55.667 59.946 -4.279 RESID 17 (V): CB 33.215 33.215 34.793 -1.578 RESID 17 (V): H 8.631 8.631 8.154 0.477 RESID 18 (E): N 117.702 117.702 121.680 -3.978 RESID 18 (E): H 7.705 7.705 8.459 -0.754 RESID 19 (P): HA 4.037 4.037 4.453 -0.416 RESID 19 (P): C 172.411 172.411 176.382 -3.971 RESID 19 (P): CA 62.565 62.565 63.897 -1.331 RESID 19 (P): CB 29.354 29.354 32.520 -3.166 RESID 20 (S): N 104.376 104.376 112.939 -8.563 RESID 20 (S): HA 4.270 4.270 4.419 -0.149 RESID 20 (S): C 172.006 172.006 174.925 -2.919 RESID 20 (S): CA 54.697 54.697 58.510 -3.813 RESID 20 (S): CB 60.491 60.491 63.907 -3.416 RESID 20 (S): H 7.127 7.127 7.747 -0.620 RESID 21 (D): N 121.646 121.646 122.945 -1.299 RESID 21 (D): HA 4.714 4.714 4.646 0.068 RESID 21 (D): C 172.786 172.786 176.338 -3.552 RESID 21 (D): CA 51.436 51.436 55.285 -3.849 RESID 21 (D): CB 36.288 36.288 41.437 -5.149 RESID 21 (D): H 7.890 7.890 7.786 0.104 RESID 22 (T): N 109.295 109.295 111.190 -1.895 RESID 22 (T): HA 4.833 4.833 4.490 0.343 RESID 22 (T): C 173.653 173.653 176.634 -2.981 RESID 22 (T): CA 57.439 57.439 59.959 -2.520 RESID 22 (T): CB 68.925 68.925 70.768 -1.843 RESID 22 (T): H 8.202 8.202 8.193 0.009 RESID 23 (I): N 121.424 121.424 120.997 0.427 RESID 23 (I): HA 3.596 3.596 3.872 -0.276 RESID 23 (I): C 176.250 176.250 177.583 -1.333 RESID 23 (I): CA 59.208 59.208 63.576 -4.368 RESID 23 (I): CB 31.692 31.692 37.274 -5.582 RESID 23 (I): H 8.450 8.450 8.559 -0.109 RESID 24 (E): N 120.359 120.359 120.588 -0.229 RESID 24 (E): HA 3.814 3.814 3.943 -0.129 RESID 24 (E): C 175.008 175.008 178.620 -3.612 RESID 24 (E): CA 56.671 56.671 59.831 -3.160 RESID 24 (E): CB 25.586 25.586 29.218 -3.632 RESID 24 (E): H 8.802 8.802 7.953 0.849 RESID 25 (N): N 119.035 119.035 117.903 1.132 RESID 25 (N): HA 4.393 4.393 4.473 -0.080 RESID 25 (N): C 175.438 175.438 177.204 -1.766 RESID 25 (N): CA 53.655 53.655 56.016 -2.361 RESID 25 (N): CB 36.269 36.269 38.476 -2.207 RESID 25 (N): H 7.928 7.928 7.756 0.172 RESID 26 (A): N 122.272 122.272 122.585 -0.313 RESID 26 (A): HA 3.811 3.811 3.948 -0.137 RESID 26 (A): C 176.256 176.256 179.367 -3.111 RESID 26 (A): CA 53.046 53.046 55.094 -2.048 RESID 26 (A): CB 13.254 13.254 18.436 -5.182 RESID 26 (A): H 7.949 7.949 7.658 0.291 RESID 27 (K): N 117.069 117.069 118.860 -1.791 RESID 27 (K): H 8.469 8.469 7.808 0.661 RESID 28 (A): HA 4.069 4.069 3.995 0.074 RESID 28 (A): C 177.699 177.699 179.177 -1.478 RESID 28 (A): CA 52.567 52.567 55.203 -2.636 RESID 28 (A): CB 14.953 14.953 18.351 -3.398 RESID 29 (K): N 119.644 119.644 119.436 0.208 RESID 29 (K): HA 4.101 4.101 3.966 0.135 RESID 29 (K): C 177.487 177.487 179.108 -1.621 RESID 29 (K): CA 56.825 56.825 59.466 -2.641 RESID 29 (K): CB 30.222 30.222 32.399 -2.177 RESID 29 (K): H 7.726 7.726 7.871 -0.145 RESID 30 (I): N 121.905 121.905 119.867 2.038 RESID 30 (I): HA 4.182 4.182 3.658 0.524 RESID 30 (I): C 175.724 175.724 177.615 -1.891 RESID 30 (I): CA 63.545 63.545 65.056 -1.511 RESID 30 (I): CB 34.205 34.205 37.791 -3.586 RESID 30 (I): H 8.206 8.206 7.923 0.283 RESID 31 (Q): N 123.624 123.624 121.146 2.478 RESID 31 (Q): HA 3.736 3.736 4.137 -0.401 RESID 31 (Q): C 176.118 176.118 178.402 -2.284 RESID 31 (Q): CA 57.098 57.098 59.338 -2.240 RESID 31 (Q): CB 25.550 25.550 28.404 -2.854 RESID 31 (Q): H 8.597 8.597 7.710 0.887 RESID 32 (D): N 118.441 118.441 118.184 0.257 RESID 32 (D): HA 4.314 4.314 4.484 -0.170 RESID 32 (D): C 173.568 173.568 177.962 -4.394 RESID 32 (D): CA 53.364 53.364 56.248 -2.884 RESID 32 (D): CB 35.153 35.153 40.793 -5.640 RESID 32 (D): H 7.994 7.994 7.894 0.100 RESID 33 (K): N 115.568 115.568 118.812 -3.244 RESID 33 (K): HA 4.295 4.295 4.316 -0.021 RESID 33 (K): C 174.935 174.935 178.136 -3.201 RESID 33 (K): CA 55.431 55.431 58.102 -2.671 RESID 33 (K): CB 31.813 31.813 33.557 -1.744 RESID 33 (K): H 7.383 7.383 7.493 -0.110 RESID 34 (E): N 113.069 113.069 116.039 -2.970 RESID 34 (E): HA 4.619 4.619 4.431 0.188 RESID 34 (E): C 174.551 174.551 177.400 -2.849 RESID 34 (E): CA 52.222 52.222 56.432 -4.210 RESID 34 (E): CB 28.913 28.913 30.567 -1.654 RESID 34 (E): H 8.697 8.697 8.379 0.318 RESID 35 (G): N 108.734 108.734 108.055 0.679 RESID 35 (G): C 170.888 170.888 174.426 -3.538 RESID 35 (G): H 8.564 8.564 8.311 0.253 RESID 36 (I): N 116.747 116.747 122.909 -6.162 RESID 36 (I): H 6.763 6.763 7.723 -0.960 RESID 38 (P): HA 3.992 3.992 4.492 -0.500 RESID 38 (P): C 175.657 175.657 178.153 -2.496 RESID 38 (P): CA 63.734 63.734 65.421 -1.687 RESID 38 (P): CB 30.159 30.159 31.727 -1.568 RESID 39 (D): N 113.150 113.150 116.695 -3.545 RESID 39 (D): HA 4.405 4.405 4.398 0.007 RESID 39 (D): C 173.637 173.637 176.631 -2.994 RESID 39 (D): CA 51.963 51.963 56.158 -4.195 RESID 39 (D): CB 34.299 34.299 39.205 -4.905 RESID 39 (D): H 8.758 8.758 8.650 0.108 RESID 40 (Q): N 118.365 118.365 117.416 0.949 RESID 40 (Q): HA 4.401 4.401 4.482 -0.081 RESID 40 (Q): C 172.173 172.173 174.936 -2.763 RESID 40 (Q): CA 52.926 52.926 55.192 -2.266 RESID 40 (Q): CB 27.423 27.423 29.163 -1.740 RESID 40 (Q): H 7.949 7.949 7.388 0.561 RESID 41 (Q): N 117.813 117.813 119.243 -1.430 RESID 41 (Q): C 172.785 172.785 175.159 -2.374 RESID 41 (Q): H 7.490 7.490 7.715 -0.225 RESID 42 (R): N 115.761 115.761 124.232 -8.471 RESID 42 (R): HA 4.427 4.427 4.685 -0.258 RESID 42 (R): C 171.412 171.412 174.046 -2.634 RESID 42 (R): CA 52.312 52.312 55.147 -2.835 RESID 42 (R): CB 28.635 28.635 33.394 -4.759 RESID 42 (R): H 8.631 8.631 8.555 0.076 RESID 43 (L): N 124.185 124.185 126.558 -2.373 RESID 43 (L): HA 5.294 5.294 5.055 0.239 RESID 43 (L): C 172.374 172.374 176.154 -3.780 RESID 43 (L): CA 50.854 50.854 54.181 -3.327 RESID 43 (L): CB 43.114 43.114 43.954 -0.840 RESID 43 (L): H 8.673 8.673 8.677 -0.004 RESID 44 (I): N 122.386 122.386 124.110 -1.724 RESID 44 (I): HA 4.919 4.919 4.197 0.722 RESID 44 (I): C 173.248 173.248 174.241 -0.993 RESID 44 (I): CA 56.427 56.427 60.511 -4.084 RESID 44 (I): CB 39.130 39.130 41.868 -2.738 RESID 44 (I): H 8.970 8.970 9.153 -0.183 RESID 45 (F): N 125.287 125.287 122.634 2.653 RESID 45 (F): HA 4.955 4.955 4.984 -0.029 RESID 45 (F): C 171.645 171.645 174.169 -2.524 RESID 45 (F): CA 54.395 54.395 57.095 -2.700 RESID 45 (F): CB 41.282 41.282 41.010 0.272 RESID 45 (F): H 8.658 8.658 7.722 0.936 RESID 46 (A): N 100.596 100.596 123.322 -22.726 RESID 46 (A): HA 3.626 3.626 4.070 -0.444 RESID 46 (A): C 174.527 174.527 177.839 -3.312 RESID 46 (A): CA 49.877 49.877 52.279 -2.402 RESID 46 (A): CB 13.867 13.867 18.426 -4.559 RESID 46 (A): H 8.687 8.687 8.925 -0.238 RESID 47 (G): N 102.825 102.825 108.801 -5.976 RESID 47 (G): C 171.138 171.138 174.443 -3.305 RESID 47 (G): CA 42.658 42.658 45.307 -2.649 RESID 47 (G): H 8.193 8.193 8.394 -0.201 RESID 48 (K): N 121.451 121.451 124.386 -2.935 RESID 48 (K): HA 4.542 4.542 4.173 0.369 RESID 48 (K): C 171.954 171.954 176.729 -4.775 RESID 48 (K): CA 51.653 51.653 56.826 -5.173 RESID 48 (K): CB 31.761 31.761 32.608 -0.847 RESID 48 (K): H 7.888 7.888 7.982 -0.094 RESID 49 (Q): N 121.884 121.884 123.047 -1.163 RESID 49 (Q): HA 4.418 4.418 4.397 0.021 RESID 49 (Q): C 173.073 173.073 176.434 -3.361 RESID 49 (Q): CA 52.999 52.999 54.988 -1.989 RESID 49 (Q): CB 26.041 26.041 30.140 -4.099 RESID 49 (Q): H 8.521 8.521 8.401 0.120 RESID 50 (L): N 125.208 125.208 122.317 2.891 RESID 50 (L): HA 3.946 3.946 4.295 -0.349 RESID 50 (L): C 173.823 173.823 176.471 -2.648 RESID 50 (L): CA 51.582 51.582 55.052 -3.470 RESID 50 (L): CB 38.906 38.906 40.128 -1.222 RESID 50 (L): H 8.427 8.427 8.435 -0.008 RESID 51 (E): N 122.400 122.400 123.825 -1.425 RESID 51 (E): HA 4.424 4.424 4.343 0.081 RESID 51 (E): C 173.730 173.730 176.730 -3.000 RESID 51 (E): CA 52.821 52.821 56.074 -3.252 RESID 51 (E): CB 27.076 27.076 30.719 -3.643 RESID 51 (E): H 8.333 8.333 7.934 0.399 RESID 52 (D): N 119.615 119.615 120.182 -0.567 RESID 52 (D): HA 4.259 4.259 4.481 -0.222 RESID 52 (D): C 173.507 173.507 176.967 -3.460 RESID 52 (D): CA 53.536 53.536 55.114 -1.578 RESID 52 (D): CB 36.441 36.441 41.053 -4.612 RESID 52 (D): H 8.490 8.490 8.470 0.020 RESID 53 (G): N 104.158 104.158 105.640 -1.482 RESID 53 (G): C 172.296 172.296 174.216 -1.920 RESID 53 (G): CA 42.633 42.633 44.578 -1.945 RESID 53 (G): H 8.622 8.622 7.781 0.841 RESID 54 (R): N 119.010 119.010 120.370 -1.360 RESID 54 (R): HA 4.468 4.468 4.492 -0.024 RESID 54 (R): C 172.237 172.237 176.241 -4.004 RESID 54 (R): CA 51.747 51.747 55.648 -3.901 RESID 54 (R): CB 29.572 29.572 30.913 -1.341 RESID 54 (R): H 7.397 7.397 8.116 -0.719 RESID 55 (T): N 106.762 106.762 112.420 -5.658 RESID 55 (T): HA 4.545 4.545 4.593 -0.048 RESID 55 (T): C 173.492 173.492 175.912 -2.420 RESID 55 (T): CA 57.122 57.122 60.796 -3.674 RESID 55 (T): CB 69.087 69.087 69.936 -0.849 RESID 55 (T): H 7.536 7.536 8.038 -0.502 RESID 56 (L): N 119.096 119.096 122.316 -3.220 RESID 56 (L): HA 3.962 3.962 4.256 -0.294 RESID 56 (L): C 178.169 178.169 179.379 -1.210 RESID 56 (L): CA 56.276 56.276 57.574 -1.298 RESID 56 (L): CB 37.245 37.245 40.615 -3.370 RESID 56 (L): H 8.258 8.258 8.608 -0.350 RESID 57 (S): N 113.389 113.389 114.663 -1.274 RESID 57 (S): HA 4.180 4.180 4.226 -0.046 RESID 57 (S): C 175.491 175.491 176.161 -0.670 RESID 57 (S): CA 57.967 57.967 61.505 -3.538 RESID 57 (S): CB 59.730 59.730 62.797 -3.067 RESID 57 (S): H 8.484 8.484 8.593 -0.109 RESID 58 (D): N 122.795 122.795 121.724 1.071 RESID 58 (D): HA 4.274 4.274 4.457 -0.183 RESID 58 (D): C 173.529 173.529 177.132 -3.603 RESID 58 (D): CA 52.819 52.819 56.277 -3.458 RESID 58 (D): CB 34.660 34.660 40.958 -6.298 RESID 58 (D): H 7.893 7.893 7.840 0.053 RESID 59 (Y): N 116.135 116.135 118.071 -1.936 RESID 59 (Y): HA 4.623 4.623 4.418 0.205 RESID 59 (Y): C 171.756 171.756 175.555 -3.799 RESID 59 (Y): CA 55.546 55.546 59.228 -3.682 RESID 59 (Y): CB 37.146 37.146 39.263 -2.117 RESID 59 (Y): H 7.243 7.243 7.545 -0.302 RESID 60 (N): N 115.660 115.660 116.863 -1.203 RESID 60 (N): HA 4.281 4.281 4.385 -0.104 RESID 60 (N): C 171.419 171.419 174.464 -3.045 RESID 60 (N): CA 51.470 51.470 54.056 -2.586 RESID 60 (N): CB 34.647 34.647 36.983 -2.336 RESID 60 (N): H 8.108 8.108 8.128 -0.020 RESID 61 (I): N 118.591 118.591 119.435 -0.844 RESID 61 (I): HA 3.259 3.259 3.792 -0.533 RESID 61 (I): C 171.673 171.673 176.207 -4.534 RESID 61 (I): CA 59.737 59.737 62.332 -2.595 RESID 61 (I): CB 34.117 34.117 36.791 -2.674 RESID 61 (I): H 7.031 7.031 8.281 -1.250 RESID 62 (Q): N 125.176 125.176 126.586 -1.410 RESID 62 (Q): HA 4.468 4.468 4.554 -0.086 RESID 62 (Q): C 172.907 172.907 175.645 -2.738 RESID 62 (Q): CA 50.947 50.947 54.643 -3.696 RESID 62 (Q): CB 29.300 29.300 30.667 -1.367 RESID 62 (Q): H 7.645 7.645 8.495 -0.850 RESID 63 (K): N 120.040 120.040 118.413 1.627 RESID 63 (K): HA 3.910 3.910 4.165 -0.255 RESID 63 (K): C 173.589 173.589 176.741 -3.152 RESID 63 (K): CA 55.292 55.292 56.204 -0.912 RESID 63 (K): CB 29.920 29.920 33.029 -3.109 RESID 63 (K): H 8.416 8.416 8.214 0.202 RESID 64 (E): N 113.699 113.699 114.818 -1.119 RESID 64 (E): HA 3.516 3.516 4.104 -0.588 RESID 64 (E): C 172.267 172.267 175.973 -3.706 RESID 64 (E): CA 54.715 54.715 57.901 -3.186 RESID 64 (E): CB 22.801 22.801 28.362 -5.561 RESID 64 (E): H 9.180 9.180 8.638 0.542 RESID 65 (S): N 115.564 115.564 114.811 0.753 RESID 65 (S): HA 4.531 4.531 4.429 0.102 RESID 65 (S): C 169.375 169.375 174.442 -5.067 RESID 65 (S): CA 58.422 58.422 59.459 -1.037 RESID 65 (S): CB 62.153 62.153 63.975 -1.822 RESID 65 (S): H 7.818 7.818 7.510 0.308 RESID 66 (T): N 117.311 117.311 121.698 -4.387 RESID 66 (T): HA 5.106 5.106 4.461 0.645 RESID 66 (T): C 171.057 171.057 173.730 -2.673 RESID 66 (T): CA 59.814 59.814 62.335 -2.521 RESID 66 (T): CB 67.491 67.491 69.212 -1.721 RESID 66 (T): H 8.704 8.704 8.461 0.243 RESID 67 (L): N 127.157 127.157 129.028 -1.871 RESID 67 (L): HA 4.951 4.951 4.525 0.426 RESID 67 (L): C 173.090 173.090 175.328 -2.238 RESID 67 (L): CA 51.708 51.708 53.827 -2.119 RESID 67 (L): CB 41.391 41.391 44.075 -2.683 RESID 67 (L): H 9.318 9.318 9.196 0.122 RESID 68 (H): N 118.227 118.227 123.213 -4.986 RESID 68 (H): HA 5.170 5.170 5.023 0.147 RESID 68 (H): C 170.031 170.031 174.463 -4.432 RESID 68 (H): CA 52.064 52.064 55.650 -3.586 RESID 68 (H): CB 27.536 27.536 30.122 -2.586 RESID 68 (H): H 9.141 9.141 9.489 -0.348 RESID 69 (L): N 124.847 124.847 127.714 -2.867 RESID 69 (L): HA 5.108 5.108 5.291 -0.183 RESID 69 (L): C 172.304 172.304 175.136 -2.832 RESID 69 (L): CA 51.646 51.646 53.944 -2.298 RESID 69 (L): CB 41.603 41.603 43.835 -2.232 RESID 69 (L): H 8.332 8.332 8.785 -0.453 RESID 70 (V): N 128.173 128.173 126.487 1.686 RESID 70 (V): HA 4.450 4.450 4.463 -0.013 RESID 70 (V): C 177.746 177.746 174.342 3.404 RESID 70 (V): CA 58.395 58.395 60.656 -2.261 RESID 70 (V): CB 31.198 31.198 35.353 -4.155 RESID 70 (V): H 9.159 9.159 9.144 0.015 RESID 71 (L): N 124.557 124.557 124.002 0.555 RESID 71 (L): HA 4.922 4.922 5.035 -0.113 RESID 71 (L): C 174.917 174.917 176.787 -1.870 RESID 71 (L): CA 51.830 51.830 53.355 -1.525 RESID 71 (L): CB 39.997 39.997 42.720 -2.723 RESID 71 (L): H 8.273 8.273 8.478 -0.205 RESID 72 (R): N 123.440 123.440 125.075 -1.635 RESID 72 (R): HA 4.249 4.249 4.477 -0.228 RESID 72 (R): C 172.657 172.657 175.681 -3.024 RESID 72 (R): CA 52.746 52.746 55.183 -2.437 RESID 72 (R): CB 28.058 28.058 30.520 -2.462 RESID 72 (R): H 8.532 8.532 8.031 0.501 RESID 73 (L): N 124.189 124.189 123.540 0.649 RESID 73 (L): HA 4.271 4.271 4.001 0.270 RESID 73 (L): C 174.691 174.691 175.400 -0.709 RESID 73 (L): CA 52.361 52.361 54.927 -2.566 RESID 73 (L): CB 39.708 39.708 41.769 -2.061 RESID 73 (L): H 8.289 8.289 8.622 -0.333 RESID 74 (R): N 121.162 121.162 123.483 -2.321 RESID 74 (R): HA 4.247 4.247 4.317 -0.070 RESID 74 (R): C 173.901 173.901 176.614 -2.713 RESID 74 (R): CA 53.625 53.625 56.307 -2.682 RESID 74 (R): CB 28.134 28.134 30.732 -2.598 RESID 74 (R): H 8.268 8.268 8.151 0.117 RESID 75 (G): N 110.230 110.230 112.769 -2.539 RESID 75 (G): C 171.504 171.504 173.493 -1.989 RESID 75 (G): CA 42.404 42.404 44.465 -2.061 RESID 75 (G): H 8.367 8.367 8.230 0.137 N HA C CA CB H RESID 3 (I): 2.621 -0.689 -4.251 -2.461 -2.413 -0.362 RESID 4 (F): -1.954 0.107 -2.628 -3.479 -2.886 0.171 RESID 5 (V): -2.364 -0.194 -2.472 -2.589 -1.970 0.096 RESID 6 (K): -1.356 0.541 -1.339 -3.011 -2.199 -0.440 RESID 7 (T): -2.471 -0.094 -2.405 -1.159 -3.617 0.507 RESID 8 (L): 1.251 -0.036 -2.103 -1.821 -1.694 0.101 RESID 9 (T): -2.449 0.097 -3.866 -2.858 -2.944 -0.291 RESID 10 (G): -2.380 ----- -2.825 -3.037 ----- -0.711 RESID 11 (K): -2.686 0.226 -2.369 -3.161 -2.283 -0.539 RESID 12 (T): 0.041 0.073 -3.240 -1.995 -2.087 0.392 RESID 13 (I): -2.604 0.043 -3.194 -2.744 -0.979 0.368 RESID 14 (T): -1.887 -0.069 -2.967 -2.287 -1.906 0.180 RESID 15 (L): -3.541 0.045 -2.990 -3.596 -0.742 0.108 RESID 16 (E): -0.104 0.192 -2.650 -4.211 -5.438 -0.264 RESID 17 (V): -3.276 0.246 -3.470 -4.279 -1.578 0.477 RESID 18 (E): -3.978 ----- ----- ----- ----- -0.754 RESID 19 (P): ----- -0.416 -3.971 -1.331 -3.166 ----- RESID 20 (S): -8.563 -0.149 -2.919 -3.813 -3.416 -0.620 RESID 21 (D): -1.299 0.068 -3.552 -3.849 -5.149 0.104 RESID 22 (T): -1.895 0.343 -2.981 -2.520 -1.843 0.009 RESID 23 (I): 0.427 -0.276 -1.333 -4.368 -5.582 -0.109 RESID 24 (E): -0.229 -0.129 -3.612 -3.160 -3.632 0.849 RESID 25 (N): 1.132 -0.080 -1.766 -2.361 -2.207 0.172 RESID 26 (A): -0.313 -0.137 -3.111 -2.048 -5.182 0.291 RESID 27 (K): -1.791 ----- ----- ----- ----- 0.661 RESID 28 (A): ----- 0.074 -1.478 -2.636 -3.398 ----- RESID 29 (K): 0.208 0.135 -1.621 -2.641 -2.177 -0.145 RESID 30 (I): 2.038 0.524 -1.891 -1.511 -3.586 0.283 RESID 31 (Q): 2.478 -0.401 -2.284 -2.240 -2.854 0.887 RESID 32 (D): 0.257 -0.170 -4.394 -2.884 -5.640 0.100 RESID 33 (K): -3.244 -0.021 -3.201 -2.671 -1.744 -0.110 RESID 34 (E): -2.970 0.188 -2.849 -4.210 -1.654 0.318 RESID 35 (G): 0.679 ----- -3.538 ----- ----- 0.253 RESID 36 (I): -6.162 ----- ----- ----- ----- -0.960 RESID 38 (P): ----- -0.500 -2.496 -1.687 -1.568 ----- RESID 39 (D): -3.545 0.007 -2.994 -4.195 -4.905 0.108 RESID 40 (Q): 0.949 -0.081 -2.763 -2.266 -1.740 0.561 RESID 41 (Q): -1.430 ----- -2.374 ----- ----- -0.225 RESID 42 (R): -8.471 -0.258 -2.634 -2.835 -4.759 0.076 RESID 43 (L): -2.373 0.239 -3.780 -3.327 -0.840 -0.004 RESID 44 (I): -1.724 0.722 -0.993 -4.084 -2.738 -0.183 RESID 45 (F): 2.653 -0.029 -2.524 -2.700 0.272 0.936 RESID 46 (A): -22.726 -0.444 -3.312 -2.402 -4.559 -0.238 RESID 47 (G): -5.976 ----- -3.305 -2.649 ----- -0.201 RESID 48 (K): -2.935 0.369 -4.775 -5.173 -0.847 -0.094 RESID 49 (Q): -1.163 0.021 -3.361 -1.989 -4.099 0.120 RESID 50 (L): 2.891 -0.349 -2.648 -3.470 -1.222 -0.008 RESID 51 (E): -1.425 0.081 -3.000 -3.252 -3.643 0.399 RESID 52 (D): -0.567 -0.222 -3.460 -1.578 -4.612 0.020 RESID 53 (G): -1.482 ----- -1.920 -1.945 ----- 0.841 RESID 54 (R): -1.360 -0.024 -4.004 -3.901 -1.341 -0.719 RESID 55 (T): -5.658 -0.048 -2.420 -3.674 -0.849 -0.502 RESID 56 (L): -3.220 -0.294 -1.210 -1.298 -3.370 -0.350 RESID 57 (S): -1.274 -0.046 -0.670 -3.538 -3.067 -0.109 RESID 58 (D): 1.071 -0.183 -3.603 -3.458 -6.298 0.053 RESID 59 (Y): -1.936 0.205 -3.799 -3.682 -2.117 -0.302 RESID 60 (N): -1.203 -0.104 -3.045 -2.586 -2.336 -0.020 RESID 61 (I): -0.844 -0.533 -4.534 -2.595 -2.674 -1.250 RESID 62 (Q): -1.410 -0.086 -2.738 -3.696 -1.367 -0.850 RESID 63 (K): 1.627 -0.255 -3.152 -0.912 -3.109 0.202 RESID 64 (E): -1.119 -0.588 -3.706 -3.186 -5.561 0.542 RESID 65 (S): 0.753 0.102 -5.067 -1.037 -1.822 0.308 RESID 66 (T): -4.387 0.645 -2.673 -2.521 -1.721 0.243 RESID 67 (L): -1.871 0.426 -2.238 -2.119 -2.683 0.122 RESID 68 (H): -4.986 0.147 -4.432 -3.586 -2.586 -0.348 RESID 69 (L): -2.867 -0.183 -2.832 -2.298 -2.232 -0.453 RESID 70 (V): 1.686 -0.013 3.404 -2.261 -4.155 0.015 RESID 71 (L): 0.555 -0.113 -1.870 -1.525 -2.723 -0.205 RESID 72 (R): -1.635 -0.228 -3.024 -2.437 -2.462 0.501 RESID 73 (L): 0.649 0.270 -0.709 -2.566 -2.061 -0.333 RESID 74 (R): -2.321 -0.070 -2.713 -2.682 -2.598 0.117 RESID 75 (G): -2.539 ----- -1.989 -2.061 ----- 0.137 DATA CS_STAT_INFO N RMS: 3.926 ppm Count: 70 Average Difference: 1.733 +/- 3.549 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 71 Average Difference: -0.013 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 2.990 ppm Count: 70 Average Difference: 2.736 +/- 1.213 ppm DATA CS_STAT_INFO CA RMS: 2.911 ppm Count: 68 Average Difference: 2.769 +/- 0.904 ppm DATA CS_STAT_INFO CB RMS: 3.154 ppm Count: 64 Average Difference: 2.818 +/- 1.429 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 70 Average Difference: -0.006 +/- 0.442 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 124.960 124.960 121.071 3.889 RESID 2 (Q): HA 5.089 5.089 5.036 0.053 RESID 2 (Q): C 172.479 172.479 174.523 -2.044 RESID 2 (Q): CA 52.320 52.320 54.387 -2.067 RESID 2 (Q): CB 28.181 28.181 31.768 -3.587 RESID 2 (Q): H 8.807 8.807 8.702 0.105 RESID 3 (I): N 116.556 116.556 114.905 1.651 RESID 3 (I): HA 4.178 4.178 4.413 -0.235 RESID 3 (I): C 169.813 169.813 173.757 -3.944 RESID 3 (I): CA 56.621 56.621 60.229 -3.608 RESID 3 (I): CB 39.105 39.105 41.503 -2.398 RESID 3 (I): H 8.237 8.237 8.604 -0.367 RESID 4 (F): N 118.417 118.417 121.136 -2.719 RESID 4 (F): HA 5.499 5.499 5.487 0.012 RESID 4 (F): C 172.505 172.505 175.280 -2.775 RESID 4 (F): CA 52.824 52.824 56.374 -3.550 RESID 4 (F): CB 38.890 38.890 42.024 -3.134 RESID 4 (F): H 8.675 8.675 8.395 0.280 RESID 5 (V): N 120.755 120.755 122.825 -2.070 RESID 5 (V): HA 4.587 4.587 4.693 -0.106 RESID 5 (V): C 172.070 172.070 175.134 -3.064 RESID 5 (V): CA 58.120 58.120 60.798 -2.678 RESID 5 (V): CB 32.048 32.048 34.169 -2.121 RESID 5 (V): H 9.190 9.190 9.115 0.075 RESID 6 (K): N 127.964 127.964 128.312 -0.348 RESID 6 (K): HA 5.238 5.238 5.068 0.170 RESID 6 (K): C 174.119 174.119 176.711 -2.592 RESID 6 (K): CA 51.871 51.871 54.413 -2.542 RESID 6 (K): CB 32.668 32.668 33.800 -1.133 RESID 6 (K): H 8.758 8.758 9.155 -0.397 RESID 7 (T): N 115.618 115.618 116.480 -0.862 RESID 7 (T): HA 4.912 4.912 4.639 0.273 RESID 7 (T): C 173.994 173.994 176.238 -2.244 RESID 7 (T): CA 57.844 57.844 60.099 -2.255 RESID 7 (T): CB 68.137 68.137 70.777 -2.640 RESID 7 (T): H 8.573 8.573 8.453 0.120 RESID 8 (L): N 122.083 122.083 120.202 1.881 RESID 8 (L): HA 4.209 4.209 4.452 -0.243 RESID 8 (L): C 176.005 176.005 178.293 -2.288 RESID 8 (L): CA 55.656 55.656 57.103 -1.447 RESID 8 (L): CB 39.247 39.247 40.763 -1.516 RESID 8 (L): H 9.034 9.034 8.815 0.219 RESID 9 (T): N 105.803 105.803 109.399 -3.596 RESID 9 (T): HA 4.503 4.503 4.440 0.063 RESID 9 (T): C 172.624 172.624 176.070 -3.446 RESID 9 (T): CA 58.961 58.961 61.114 -2.153 RESID 9 (T): CB 66.541 66.541 69.134 -2.593 RESID 9 (T): H 7.582 7.582 7.576 0.006 RESID 10 (G): N 109.254 109.254 110.831 -1.577 RESID 10 (G): C 171.405 171.405 174.987 -3.582 RESID 10 (G): CA 42.653 42.653 45.309 -2.656 RESID 10 (G): H 7.770 7.770 7.547 0.223 RESID 11 (K): N 121.278 121.278 122.806 -1.528 RESID 11 (K): HA 4.308 4.308 4.126 0.182 RESID 11 (K): C 173.489 173.489 175.739 -2.250 RESID 11 (K): CA 53.385 53.385 56.895 -3.510 RESID 11 (K): CB 30.172 30.172 33.090 -2.918 RESID 11 (K): H 7.313 7.313 7.284 0.029 RESID 12 (T): N 120.644 120.644 120.354 0.290 RESID 12 (T): HA 4.972 4.972 5.091 -0.119 RESID 12 (T): C 171.547 171.547 174.253 -2.706 RESID 12 (T): CA 59.880 59.880 61.207 -1.327 RESID 12 (T): CB 67.386 67.386 69.499 -2.113 RESID 12 (T): H 8.659 8.659 8.274 0.385 RESID 13 (I): N 125.497 125.497 127.844 -2.347 RESID 13 (I): HA 4.538 4.538 4.524 0.014 RESID 13 (I): C 172.300 172.300 175.082 -2.782 RESID 13 (I): CA 57.114 57.114 60.115 -3.001 RESID 13 (I): CB 38.695 38.695 39.812 -1.117 RESID 13 (I): H 9.169 9.169 9.065 0.104 RESID 14 (T): N 120.078 120.078 122.214 -2.136 RESID 14 (T): HA 4.883 4.883 4.935 -0.052 RESID 14 (T): C 170.915 170.915 173.860 -2.945 RESID 14 (T): CA 58.998 58.998 61.617 -2.619 RESID 14 (T): CB 67.221 67.221 69.377 -2.156 RESID 14 (T): H 8.596 8.596 8.445 0.151 RESID 15 (L): N 124.381 124.381 128.379 -3.998 RESID 15 (L): HA 4.756 4.756 4.689 0.067 RESID 15 (L): C 172.377 172.377 175.284 -2.907 RESID 15 (L): CA 50.001 50.001 53.733 -3.732 RESID 15 (L): CB 44.121 44.121 45.967 -1.845 RESID 15 (L): H 8.706 8.706 8.607 0.099 RESID 16 (E): N 122.156 122.156 121.774 0.382 RESID 16 (E): HA 4.852 4.852 4.666 0.186 RESID 16 (E): C 172.785 172.785 175.832 -3.047 RESID 16 (E): CA 51.717 51.717 56.226 -4.509 RESID 16 (E): CB 25.232 25.232 30.730 -5.498 RESID 16 (E): H 8.259 8.259 8.632 -0.373 RESID 17 (V): N 115.706 115.706 120.381 -4.675 RESID 17 (V): HA 4.633 4.633 4.496 0.137 RESID 17 (V): C 171.495 171.495 174.460 -2.965 RESID 17 (V): CA 55.667 55.667 60.536 -4.869 RESID 17 (V): CB 33.215 33.215 34.926 -1.711 RESID 17 (V): H 8.631 8.631 7.988 0.643 RESID 18 (E): N 117.702 117.702 120.997 -3.295 RESID 18 (E): H 7.705 7.705 8.406 -0.701 RESID 19 (P): HA 4.037 4.037 4.270 -0.233 RESID 19 (P): C 172.411 172.411 176.802 -4.391 RESID 19 (P): CA 62.565 62.565 64.998 -2.433 RESID 19 (P): CB 29.354 29.354 32.158 -2.804 RESID 20 (S): N 104.376 104.376 111.661 -7.285 RESID 20 (S): HA 4.270 4.270 4.250 0.020 RESID 20 (S): C 172.006 172.006 175.054 -3.048 RESID 20 (S): CA 54.697 54.697 58.797 -4.100 RESID 20 (S): CB 60.491 60.491 63.225 -2.734 RESID 20 (S): H 7.127 7.127 7.763 -0.636 RESID 21 (D): N 121.646 121.646 123.250 -1.604 RESID 21 (D): HA 4.714 4.714 4.742 -0.028 RESID 21 (D): C 172.786 172.786 175.425 -2.639 RESID 21 (D): CA 51.436 51.436 55.017 -3.581 RESID 21 (D): CB 36.288 36.288 42.082 -5.794 RESID 21 (D): H 7.890 7.890 7.997 -0.107 RESID 22 (T): N 109.295 109.295 113.107 -3.812 RESID 22 (T): HA 4.833 4.833 4.521 0.312 RESID 22 (T): C 173.653 173.653 176.234 -2.581 RESID 22 (T): CA 57.439 57.439 59.934 -2.495 RESID 22 (T): CB 68.925 68.925 71.143 -2.218 RESID 22 (T): H 8.202 8.202 7.960 0.242 RESID 23 (I): N 121.424 121.424 121.054 0.370 RESID 23 (I): HA 3.596 3.596 3.788 -0.192 RESID 23 (I): C 176.250 176.250 177.780 -1.530 RESID 23 (I): CA 59.208 59.208 62.728 -3.520 RESID 23 (I): CB 31.692 31.692 36.367 -4.675 RESID 23 (I): H 8.450 8.450 8.586 -0.136 RESID 24 (E): N 120.359 120.359 121.299 -0.940 RESID 24 (E): HA 3.814 3.814 3.891 -0.077 RESID 24 (E): C 175.008 175.008 178.905 -3.897 RESID 24 (E): CA 56.671 56.671 60.034 -3.363 RESID 24 (E): CB 25.586 25.586 29.353 -3.767 RESID 24 (E): H 8.802 8.802 7.970 0.832 RESID 25 (N): N 119.035 119.035 117.823 1.212 RESID 25 (N): HA 4.393 4.393 4.526 -0.133 RESID 25 (N): C 175.438 175.438 177.551 -2.113 RESID 25 (N): CA 53.655 53.655 55.836 -2.181 RESID 25 (N): CB 36.269 36.269 38.526 -2.256 RESID 25 (N): H 7.928 7.928 7.939 -0.011 RESID 26 (A): N 122.272 122.272 123.309 -1.037 RESID 26 (A): HA 3.811 3.811 3.938 -0.127 RESID 26 (A): C 176.256 176.256 179.509 -3.253 RESID 26 (A): CA 53.046 53.046 55.204 -2.158 RESID 26 (A): CB 13.254 13.254 18.431 -5.177 RESID 26 (A): H 7.949 7.949 7.574 0.375 RESID 27 (K): N 117.069 117.069 119.065 -1.996 RESID 27 (K): H 8.469 8.469 8.405 0.064 RESID 28 (A): HA 4.069 4.069 4.021 0.048 RESID 28 (A): C 177.699 177.699 179.328 -1.629 RESID 28 (A): CA 52.567 52.567 55.249 -2.682 RESID 28 (A): CB 14.953 14.953 18.268 -3.315 RESID 29 (K): N 119.644 119.644 118.976 0.668 RESID 29 (K): HA 4.101 4.101 4.003 0.098 RESID 29 (K): C 177.487 177.487 179.137 -1.650 RESID 29 (K): CA 56.825 56.825 59.288 -2.463 RESID 29 (K): CB 30.222 30.222 32.439 -2.217 RESID 29 (K): H 7.726 7.726 7.881 -0.155 RESID 30 (I): N 121.905 121.905 120.371 1.534 RESID 30 (I): HA 4.182 4.182 3.671 0.511 RESID 30 (I): C 175.724 175.724 177.514 -1.790 RESID 30 (I): CA 63.545 63.545 64.954 -1.409 RESID 30 (I): CB 34.205 34.205 37.859 -3.654 RESID 30 (I): H 8.206 8.206 8.051 0.155 RESID 31 (Q): N 123.624 123.624 121.338 2.286 RESID 31 (Q): HA 3.736 3.736 4.124 -0.388 RESID 31 (Q): C 176.118 176.118 178.446 -2.328 RESID 31 (Q): CA 57.098 57.098 59.078 -1.980 RESID 31 (Q): CB 25.550 25.550 28.105 -2.555 RESID 31 (Q): H 8.597 8.597 7.832 0.765 RESID 32 (D): N 118.441 118.441 119.367 -0.926 RESID 32 (D): HA 4.314 4.314 4.459 -0.145 RESID 32 (D): C 173.568 173.568 177.118 -3.550 RESID 32 (D): CA 53.364 53.364 56.687 -3.323 RESID 32 (D): CB 35.153 35.153 40.571 -5.418 RESID 32 (D): H 7.994 7.994 7.887 0.107 RESID 33 (K): N 115.568 115.568 118.104 -2.536 RESID 33 (K): HA 4.295 4.295 4.344 -0.049 RESID 33 (K): C 174.935 174.935 177.332 -2.397 RESID 33 (K): CA 55.431 55.431 57.757 -2.326 RESID 33 (K): CB 31.813 31.813 32.945 -1.132 RESID 33 (K): H 7.383 7.383 7.624 -0.241 RESID 34 (E): N 113.069 113.069 115.797 -2.728 RESID 34 (E): HA 4.619 4.619 4.452 0.167 RESID 34 (E): C 174.551 174.551 177.405 -2.854 RESID 34 (E): CA 52.222 52.222 56.117 -3.894 RESID 34 (E): CB 28.913 28.913 30.406 -1.493 RESID 34 (E): H 8.697 8.697 8.359 0.338 RESID 35 (G): N 108.734 108.734 108.956 -0.222 RESID 35 (G): C 170.888 170.888 174.292 -3.404 RESID 35 (G): H 8.564 8.564 8.239 0.325 RESID 36 (I): N 116.747 116.747 121.263 -4.516 RESID 36 (I): H 6.763 6.763 7.376 -0.613 RESID 38 (P): HA 3.992 3.992 4.289 -0.297 RESID 38 (P): C 175.657 175.657 178.254 -2.597 RESID 38 (P): CA 63.734 63.734 65.802 -2.068 RESID 38 (P): CB 30.159 30.159 31.589 -1.430 RESID 39 (D): N 113.150 113.150 117.773 -4.623 RESID 39 (D): HA 4.405 4.405 4.453 -0.048 RESID 39 (D): C 173.637 173.637 176.152 -2.515 RESID 39 (D): CA 51.963 51.963 55.983 -4.020 RESID 39 (D): CB 34.299 34.299 40.373 -6.074 RESID 39 (D): H 8.758 8.758 8.758 -0.000 RESID 40 (Q): N 118.365 118.365 116.802 1.563 RESID 40 (Q): HA 4.401 4.401 4.487 -0.086 RESID 40 (Q): C 172.173 172.173 174.946 -2.773 RESID 40 (Q): CA 52.926 52.926 54.536 -1.610 RESID 40 (Q): CB 27.423 27.423 29.397 -1.974 RESID 40 (Q): H 7.949 7.949 7.547 0.402 RESID 41 (Q): N 117.813 117.813 119.497 -1.684 RESID 41 (Q): C 172.785 172.785 175.237 -2.452 RESID 41 (Q): H 7.490 7.490 7.268 0.222 RESID 42 (R): N 115.761 115.761 124.940 -9.179 RESID 42 (R): HA 4.427 4.427 4.652 -0.226 RESID 42 (R): C 171.412 171.412 173.934 -2.522 RESID 42 (R): CA 52.312 52.312 54.846 -2.534 RESID 42 (R): CB 28.635 28.635 33.131 -4.496 RESID 42 (R): H 8.631 8.631 8.417 0.214 RESID 43 (L): N 124.185 124.185 127.023 -2.838 RESID 43 (L): HA 5.294 5.294 4.631 0.663 RESID 43 (L): C 172.374 172.374 176.090 -3.716 RESID 43 (L): CA 50.854 50.854 54.046 -3.192 RESID 43 (L): CB 43.114 43.114 42.547 0.567 RESID 43 (L): H 8.673 8.673 8.672 0.001 RESID 44 (I): N 122.386 122.386 127.462 -5.076 RESID 44 (I): HA 4.919 4.919 4.474 0.445 RESID 44 (I): C 173.248 173.248 173.937 -0.689 RESID 44 (I): CA 56.427 56.427 60.297 -3.870 RESID 44 (I): CB 39.130 39.130 40.411 -1.281 RESID 44 (I): H 8.970 8.970 9.075 -0.105 RESID 45 (F): N 125.287 125.287 127.036 -1.749 RESID 45 (F): HA 4.955 4.955 4.751 0.204 RESID 45 (F): C 171.645 171.645 174.366 -2.721 RESID 45 (F): CA 54.395 54.395 57.145 -2.750 RESID 45 (F): CB 41.282 41.282 42.127 -0.845 RESID 45 (F): H 8.658 8.658 8.149 0.509 RESID 46 (A): N 100.596 100.596 122.952 -22.356 RESID 46 (A): HA 3.626 3.626 3.796 -0.170 RESID 46 (A): C 174.527 174.527 176.409 -1.882 RESID 46 (A): CA 49.877 49.877 51.679 -1.802 RESID 46 (A): CB 13.867 13.867 17.512 -3.645 RESID 46 (A): H 8.687 8.687 6.464 2.223 RESID 47 (G): N 102.825 102.825 106.214 -3.389 RESID 47 (G): C 171.138 171.138 173.918 -2.780 RESID 47 (G): CA 42.658 42.658 44.477 -1.819 RESID 47 (G): H 8.193 8.193 7.897 0.296 RESID 48 (K): N 121.451 121.451 119.233 2.218 RESID 48 (K): HA 4.542 4.542 4.456 0.086 RESID 48 (K): C 171.954 171.954 177.124 -5.170 RESID 48 (K): CA 51.653 51.653 56.398 -4.745 RESID 48 (K): CB 31.761 31.761 33.044 -1.283 RESID 48 (K): H 7.888 7.888 7.156 0.732 RESID 49 (Q): N 121.884 121.884 118.691 3.193 RESID 49 (Q): HA 4.418 4.418 3.963 0.455 RESID 49 (Q): C 173.073 173.073 176.421 -3.348 RESID 49 (Q): CA 52.999 52.999 57.892 -4.893 RESID 49 (Q): CB 26.041 26.041 28.883 -2.842 RESID 49 (Q): H 8.521 8.521 8.140 0.381 RESID 50 (L): N 125.208 125.208 116.493 8.715 RESID 50 (L): HA 3.946 3.946 4.273 -0.327 RESID 50 (L): C 173.823 173.823 176.768 -2.945 RESID 50 (L): CA 51.582 51.582 54.694 -3.112 RESID 50 (L): CB 38.906 38.906 41.697 -2.791 RESID 50 (L): H 8.427 8.427 7.985 0.442 RESID 51 (E): N 122.400 122.400 119.095 3.305 RESID 51 (E): HA 4.424 4.424 4.394 0.030 RESID 51 (E): C 173.730 173.730 177.531 -3.801 RESID 51 (E): CA 52.821 52.821 55.175 -2.354 RESID 51 (E): CB 27.076 27.076 31.119 -4.043 RESID 51 (E): H 8.333 8.333 8.325 0.008 RESID 52 (D): N 119.615 119.615 122.050 -2.435 RESID 52 (D): HA 4.259 4.259 4.408 -0.149 RESID 52 (D): C 173.507 173.507 177.571 -4.064 RESID 52 (D): CA 53.536 53.536 56.699 -3.163 RESID 52 (D): CB 36.441 36.441 40.294 -3.853 RESID 52 (D): H 8.490 8.490 8.828 -0.338 RESID 53 (G): N 104.158 104.158 106.093 -1.935 RESID 53 (G): C 172.296 172.296 174.965 -2.669 RESID 53 (G): CA 42.633 42.633 45.630 -2.997 RESID 53 (G): H 8.622 8.622 7.996 0.626 RESID 54 (R): N 119.010 119.010 119.535 -0.525 RESID 54 (R): HA 4.468 4.468 4.578 -0.110 RESID 54 (R): C 172.237 172.237 174.898 -2.661 RESID 54 (R): CA 51.747 51.747 55.018 -3.271 RESID 54 (R): CB 29.572 29.572 32.102 -2.530 RESID 54 (R): H 7.397 7.397 8.052 -0.655 RESID 55 (T): N 106.762 106.762 112.583 -5.821 RESID 55 (T): HA 4.545 4.545 4.615 -0.070 RESID 55 (T): C 173.492 173.492 176.646 -3.154 RESID 55 (T): CA 57.122 57.122 59.948 -2.826 RESID 55 (T): CB 69.087 69.087 70.407 -1.320 RESID 55 (T): H 7.536 7.536 8.324 -0.788 RESID 56 (L): N 119.096 119.096 122.307 -3.211 RESID 56 (L): HA 3.962 3.962 4.152 -0.190 RESID 56 (L): C 178.169 178.169 179.293 -1.124 RESID 56 (L): CA 56.276 56.276 57.897 -1.621 RESID 56 (L): CB 37.245 37.245 41.591 -4.346 RESID 56 (L): H 8.258 8.258 8.537 -0.279 RESID 57 (S): N 113.389 113.389 114.329 -0.940 RESID 57 (S): HA 4.180 4.180 4.214 -0.034 RESID 57 (S): C 175.491 175.491 176.246 -0.755 RESID 57 (S): CA 57.967 57.967 61.635 -3.668 RESID 57 (S): CB 59.730 59.730 62.680 -2.950 RESID 57 (S): H 8.484 8.484 8.361 0.123 RESID 58 (D): N 122.795 122.795 120.875 1.920 RESID 58 (D): HA 4.274 4.274 4.511 -0.237 RESID 58 (D): C 173.529 173.529 177.326 -3.797 RESID 58 (D): CA 52.819 52.819 56.062 -3.243 RESID 58 (D): CB 34.660 34.660 40.540 -5.880 RESID 58 (D): H 7.893 7.893 7.921 -0.028 RESID 59 (Y): N 116.135 116.135 118.322 -2.187 RESID 59 (Y): HA 4.623 4.623 4.451 0.172 RESID 59 (Y): C 171.756 171.756 175.320 -3.564 RESID 59 (Y): CA 55.546 55.546 59.193 -3.647 RESID 59 (Y): CB 37.146 37.146 39.449 -2.303 RESID 59 (Y): H 7.243 7.243 7.610 -0.367 RESID 60 (N): N 115.660 115.660 116.363 -0.703 RESID 60 (N): HA 4.281 4.281 4.356 -0.075 RESID 60 (N): C 171.419 171.419 174.707 -3.288 RESID 60 (N): CA 51.470 51.470 54.131 -2.661 RESID 60 (N): CB 34.647 34.647 36.138 -1.491 RESID 60 (N): H 8.108 8.108 8.221 -0.113 RESID 61 (I): N 118.591 118.591 118.627 -0.036 RESID 61 (I): HA 3.259 3.259 3.731 -0.472 RESID 61 (I): C 171.673 171.673 176.020 -4.347 RESID 61 (I): CA 59.737 59.737 62.691 -2.954 RESID 61 (I): CB 34.117 34.117 37.361 -3.244 RESID 61 (I): H 7.031 7.031 8.022 -0.991 RESID 62 (Q): N 125.176 125.176 125.748 -0.572 RESID 62 (Q): HA 4.468 4.468 4.470 -0.002 RESID 62 (Q): C 172.907 172.907 175.226 -2.319 RESID 62 (Q): CA 50.947 50.947 54.976 -4.029 RESID 62 (Q): CB 29.300 29.300 30.245 -0.945 RESID 62 (Q): H 7.645 7.645 8.477 -0.832 RESID 63 (K): N 120.040 120.040 118.530 1.510 RESID 63 (K): HA 3.910 3.910 4.306 -0.396 RESID 63 (K): C 173.589 173.589 176.656 -3.067 RESID 63 (K): CA 55.292 55.292 55.484 -0.192 RESID 63 (K): CB 29.920 29.920 32.403 -2.483 RESID 63 (K): H 8.416 8.416 8.222 0.194 RESID 64 (E): N 113.699 113.699 116.252 -2.553 RESID 64 (E): HA 3.516 3.516 4.148 -0.632 RESID 64 (E): C 172.267 172.267 175.763 -3.496 RESID 64 (E): CA 54.715 54.715 58.150 -3.435 RESID 64 (E): CB 22.801 22.801 28.451 -5.650 RESID 64 (E): H 9.180 9.180 8.965 0.215 RESID 65 (S): N 115.564 115.564 114.251 1.313 RESID 65 (S): HA 4.531 4.531 4.563 -0.032 RESID 65 (S): C 169.375 169.375 174.204 -4.829 RESID 65 (S): CA 58.422 58.422 59.166 -0.744 RESID 65 (S): CB 62.153 62.153 64.151 -1.998 RESID 65 (S): H 7.818 7.818 7.641 0.177 RESID 66 (T): N 117.311 117.311 123.180 -5.869 RESID 66 (T): HA 5.106 5.106 4.795 0.311 RESID 66 (T): C 171.057 171.057 173.929 -2.872 RESID 66 (T): CA 59.814 59.814 62.118 -2.304 RESID 66 (T): CB 67.491 67.491 69.195 -1.704 RESID 66 (T): H 8.704 8.704 8.552 0.152 RESID 67 (L): N 127.157 127.157 127.790 -0.633 RESID 67 (L): HA 4.951 4.951 4.795 0.156 RESID 67 (L): C 173.090 173.090 176.033 -2.943 RESID 67 (L): CA 51.708 51.708 53.186 -1.478 RESID 67 (L): CB 41.391 41.391 43.274 -1.883 RESID 67 (L): H 9.318 9.318 9.047 0.271 RESID 68 (H): N 118.227 118.227 120.111 -1.884 RESID 68 (H): HA 5.170 5.170 4.759 0.411 RESID 68 (H): C 170.031 170.031 174.069 -4.038 RESID 68 (H): CA 52.064 52.064 55.496 -3.432 RESID 68 (H): CB 27.536 27.536 30.192 -2.656 RESID 68 (H): H 9.141 9.141 8.746 0.395 RESID 69 (L): N 124.847 124.847 127.064 -2.217 RESID 69 (L): HA 5.108 5.108 5.316 -0.208 RESID 69 (L): C 172.304 172.304 174.893 -2.589 RESID 69 (L): CA 51.646 51.646 53.606 -1.960 RESID 69 (L): CB 41.603 41.603 43.821 -2.218 RESID 69 (L): H 8.332 8.332 8.419 -0.087 RESID 70 (V): N 128.173 128.173 127.502 0.671 RESID 70 (V): HA 4.450 4.450 4.440 0.010 RESID 70 (V): C 177.746 177.746 173.967 3.779 RESID 70 (V): CA 58.395 58.395 61.127 -2.732 RESID 70 (V): CB 31.198 31.198 33.760 -2.562 RESID 70 (V): H 9.159 9.159 8.984 0.175 RESID 71 (L): N 124.557 124.557 122.635 1.922 RESID 71 (L): HA 4.922 4.922 5.093 -0.171 RESID 71 (L): C 174.917 174.917 175.976 -1.059 RESID 71 (L): CA 51.830 51.830 53.195 -1.365 RESID 71 (L): CB 39.997 39.997 45.003 -5.006 RESID 71 (L): H 8.273 8.273 8.247 0.026 RESID 72 (R): N 123.440 123.440 123.499 -0.059 RESID 72 (R): HA 4.249 4.249 4.331 -0.082 RESID 72 (R): C 172.657 172.657 176.099 -3.442 RESID 72 (R): CA 52.746 52.746 55.151 -2.405 RESID 72 (R): CB 28.058 28.058 29.876 -1.818 RESID 72 (R): H 8.532 8.532 8.546 -0.014 RESID 73 (L): N 124.189 124.189 126.097 -1.908 RESID 73 (L): HA 4.271 4.271 4.209 0.062 RESID 73 (L): C 174.691 174.691 177.067 -2.376 RESID 73 (L): CA 52.361 52.361 55.408 -3.047 RESID 73 (L): CB 39.708 39.708 42.075 -2.368 RESID 73 (L): H 8.289 8.289 8.503 -0.214 RESID 74 (R): N 121.162 121.162 124.476 -3.314 RESID 74 (R): HA 4.247 4.247 4.570 -0.323 RESID 74 (R): C 173.901 173.901 176.315 -2.414 RESID 74 (R): CA 53.625 53.625 55.915 -2.290 RESID 74 (R): CB 28.134 28.134 31.355 -3.221 RESID 74 (R): H 8.268 8.268 8.548 -0.280 RESID 75 (G): N 110.230 110.230 111.942 -1.712 RESID 75 (G): C 171.504 171.504 174.602 -3.098 RESID 75 (G): CA 42.404 42.404 44.344 -1.940 RESID 75 (G): H 8.367 8.367 8.705 -0.338 N HA C CA CB H RESID 3 (I): 1.651 -0.235 -3.944 -3.608 -2.398 -0.367 RESID 4 (F): -2.719 0.012 -2.775 -3.550 -3.134 0.280 RESID 5 (V): -2.070 -0.106 -3.064 -2.678 -2.121 0.075 RESID 6 (K): -0.348 0.170 -2.592 -2.542 -1.133 -0.397 RESID 7 (T): -0.862 0.273 -2.244 -2.255 -2.640 0.120 RESID 8 (L): 1.881 -0.243 -2.288 -1.447 -1.516 0.219 RESID 9 (T): -3.596 0.063 -3.446 -2.153 -2.593 0.006 RESID 10 (G): -1.577 ----- -3.582 -2.656 ----- 0.223 RESID 11 (K): -1.528 0.182 -2.250 -3.510 -2.918 0.029 RESID 12 (T): 0.290 -0.119 -2.706 -1.327 -2.113 0.385 RESID 13 (I): -2.347 0.014 -2.782 -3.001 -1.117 0.104 RESID 14 (T): -2.136 -0.052 -2.945 -2.619 -2.156 0.151 RESID 15 (L): -3.998 0.067 -2.907 -3.732 -1.845 0.099 RESID 16 (E): 0.382 0.186 -3.047 -4.509 -5.498 -0.373 RESID 17 (V): -4.675 0.137 -2.965 -4.869 -1.711 0.643 RESID 18 (E): -3.295 ----- ----- ----- ----- -0.701 RESID 19 (P): ----- -0.233 -4.391 -2.433 -2.804 ----- RESID 20 (S): -7.285 0.020 -3.048 -4.100 -2.734 -0.636 RESID 21 (D): -1.604 -0.028 -2.639 -3.581 -5.794 -0.107 RESID 22 (T): -3.812 0.312 -2.581 -2.495 -2.218 0.242 RESID 23 (I): 0.370 -0.192 -1.530 -3.520 -4.675 -0.136 RESID 24 (E): -0.940 -0.077 -3.897 -3.363 -3.767 0.832 RESID 25 (N): 1.212 -0.133 -2.113 -2.181 -2.256 -0.011 RESID 26 (A): -1.037 -0.127 -3.253 -2.158 -5.177 0.375 RESID 27 (K): -1.996 ----- ----- ----- ----- 0.064 RESID 28 (A): ----- 0.048 -1.629 -2.682 -3.315 ----- RESID 29 (K): 0.668 0.098 -1.650 -2.463 -2.217 -0.155 RESID 30 (I): 1.534 0.511 -1.790 -1.409 -3.654 0.155 RESID 31 (Q): 2.286 -0.388 -2.328 -1.980 -2.555 0.765 RESID 32 (D): -0.926 -0.145 -3.550 -3.323 -5.418 0.107 RESID 33 (K): -2.536 -0.049 -2.397 -2.326 -1.132 -0.241 RESID 34 (E): -2.728 0.167 -2.854 -3.894 -1.493 0.338 RESID 35 (G): -0.222 ----- -3.404 ----- ----- 0.325 RESID 36 (I): -4.516 ----- ----- ----- ----- -0.613 RESID 38 (P): ----- -0.297 -2.597 -2.068 -1.430 ----- RESID 39 (D): -4.623 -0.048 -2.515 -4.020 -6.074 -0.000 RESID 40 (Q): 1.563 -0.086 -2.773 -1.610 -1.974 0.402 RESID 41 (Q): -1.684 ----- -2.452 ----- ----- 0.222 RESID 42 (R): -9.179 -0.226 -2.522 -2.534 -4.496 0.214 RESID 43 (L): -2.838 0.663 -3.716 -3.192 0.567 0.001 RESID 44 (I): -5.076 0.445 -0.689 -3.870 -1.281 -0.105 RESID 45 (F): -1.749 0.204 -2.721 -2.750 -0.845 0.509 RESID 46 (A): -22.356 -0.170 -1.882 -1.802 -3.645 2.223 RESID 47 (G): -3.389 ----- -2.780 -1.819 ----- 0.296 RESID 48 (K): 2.218 0.086 -5.170 -4.745 -1.283 0.732 RESID 49 (Q): 3.193 0.455 -3.348 -4.893 -2.842 0.381 RESID 50 (L): 8.715 -0.327 -2.945 -3.112 -2.791 0.442 RESID 51 (E): 3.305 0.030 -3.801 -2.354 -4.043 0.008 RESID 52 (D): -2.435 -0.149 -4.064 -3.163 -3.853 -0.338 RESID 53 (G): -1.935 ----- -2.669 -2.997 ----- 0.626 RESID 54 (R): -0.525 -0.110 -2.661 -3.271 -2.530 -0.655 RESID 55 (T): -5.821 -0.070 -3.154 -2.826 -1.320 -0.788 RESID 56 (L): -3.211 -0.190 -1.124 -1.621 -4.346 -0.279 RESID 57 (S): -0.940 -0.034 -0.755 -3.668 -2.950 0.123 RESID 58 (D): 1.920 -0.237 -3.797 -3.243 -5.880 -0.028 RESID 59 (Y): -2.187 0.172 -3.564 -3.647 -2.303 -0.367 RESID 60 (N): -0.703 -0.075 -3.288 -2.661 -1.491 -0.113 RESID 61 (I): -0.036 -0.472 -4.347 -2.954 -3.244 -0.991 RESID 62 (Q): -0.572 -0.002 -2.319 -4.029 -0.945 -0.832 RESID 63 (K): 1.510 -0.396 -3.067 -0.192 -2.483 0.194 RESID 64 (E): -2.553 -0.632 -3.496 -3.435 -5.650 0.215 RESID 65 (S): 1.313 -0.032 -4.829 -0.744 -1.998 0.177 RESID 66 (T): -5.869 0.311 -2.872 -2.304 -1.704 0.152 RESID 67 (L): -0.633 0.156 -2.943 -1.478 -1.883 0.271 RESID 68 (H): -1.884 0.411 -4.038 -3.432 -2.656 0.395 RESID 69 (L): -2.217 -0.208 -2.589 -1.960 -2.218 -0.087 RESID 70 (V): 0.671 0.010 3.779 -2.732 -2.562 0.175 RESID 71 (L): 1.922 -0.171 -1.059 -1.365 -5.006 0.026 RESID 72 (R): -0.059 -0.082 -3.442 -2.405 -1.818 -0.014 RESID 73 (L): -1.908 0.062 -2.376 -3.047 -2.368 -0.214 RESID 74 (R): -3.314 -0.323 -2.414 -2.290 -3.221 -0.280 RESID 75 (G): -1.712 ----- -3.098 -1.940 ----- -0.338 DATA CS_STAT_INFO N RMS: 4.022 ppm Count: 70 Average Difference: 1.510 +/- 3.755 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 71 Average Difference: -0.005 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 2.990 ppm Count: 70 Average Difference: 2.753 +/- 1.174 ppm DATA CS_STAT_INFO CA RMS: 2.933 ppm Count: 68 Average Difference: 2.774 +/- 0.960 ppm DATA CS_STAT_INFO CB RMS: 3.124 ppm Count: 64 Average Difference: 2.785 +/- 1.425 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 70 Average Difference: -0.061 +/- 0.461 ppm