For BMRB entry 17832: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 0 (M): C 173.346 173.346 175.762 -2.416 RESID 0 (M): CA 52.930 52.930 54.221 -1.291 RESID 0 (M): CB 29.966 29.966 34.326 -4.360 RESID 1 (M): N 121.822 121.822 121.846 -0.024 RESID 1 (M): HA 4.378 4.378 4.419 -0.041 RESID 1 (M): C 173.585 173.585 176.826 -3.241 RESID 1 (M): CA 52.943 52.943 56.903 -3.960 RESID 1 (M): CB 30.112 30.112 33.506 -3.394 RESID 1 (M): H 8.553 8.553 8.374 0.179 RESID 2 (S): N 117.291 117.291 113.803 3.488 RESID 2 (S): HA 4.402 4.402 4.647 -0.245 RESID 2 (S): C 171.427 171.427 172.716 -1.289 RESID 2 (S): CA 55.920 55.920 58.500 -2.580 RESID 2 (S): CB 61.033 61.033 63.268 -2.235 RESID 2 (S): H 8.337 8.337 7.950 0.387 RESID 3 (K): N 121.932 121.932 123.726 -1.794 RESID 3 (K): HA 4.282 4.282 4.806 -0.524 RESID 3 (K): C 173.822 173.822 175.294 -1.472 RESID 3 (K): CA 53.556 53.556 56.113 -2.557 RESID 3 (K): CB 30.569 30.569 34.148 -3.579 RESID 3 (K): H 8.216 8.216 8.140 0.076 RESID 4 (L): N 123.131 123.131 118.738 4.393 RESID 4 (L): HA 4.310 4.310 4.443 -0.133 RESID 4 (L): C 176.226 176.226 177.670 -1.444 RESID 4 (L): CA 52.753 52.753 55.528 -2.775 RESID 4 (L): CB 39.626 39.626 42.084 -2.458 RESID 4 (L): H 8.301 8.301 8.507 -0.206 RESID 5 (F): N 122.547 122.547 123.865 -1.318 RESID 5 (F): HA 4.313 4.313 4.387 -0.074 RESID 5 (F): CA 56.963 56.963 59.872 -2.909 RESID 5 (F): CB 35.205 35.205 38.551 -3.346 RESID 5 (F): H 8.764 8.764 8.737 0.027 RESID 6 (L): HA 3.079 3.079 3.852 -0.773 RESID 6 (L): C 175.830 175.830 177.155 -1.325 RESID 6 (L): CA 54.075 54.075 56.647 -2.572 RESID 6 (L): CB 38.429 38.429 41.293 -2.864 RESID 7 (D): N 116.164 116.164 117.599 -1.435 RESID 7 (D): HA 4.294 4.294 4.691 -0.397 RESID 7 (D): C 174.240 174.240 175.939 -1.699 RESID 7 (D): CA 53.201 53.201 55.082 -1.881 RESID 7 (D): CB 37.826 37.826 40.989 -3.163 RESID 7 (D): H 7.488 7.488 7.583 -0.095 RESID 8 (E): N 116.711 116.711 119.199 -2.488 RESID 8 (E): HA 4.296 4.296 4.494 -0.198 RESID 8 (E): C 173.322 173.322 174.991 -1.669 RESID 8 (E): CA 53.231 53.231 56.219 -2.988 RESID 8 (E): CB 27.333 27.333 29.957 -2.624 RESID 8 (E): H 7.496 7.496 7.738 -0.242 RESID 9 (L): N 117.751 117.751 115.205 2.546 RESID 9 (L): HA 4.313 4.313 4.683 -0.370 RESID 9 (L): C 171.541 171.541 174.071 -2.530 RESID 9 (L): CA 49.264 49.264 52.172 -2.908 RESID 9 (L): CB 38.581 38.581 42.184 -3.603 RESID 9 (L): H 6.803 6.803 7.461 -0.658 RESID 10 (P): HA 4.311 4.311 4.317 -0.006 RESID 10 (P): C 174.746 174.746 177.690 -2.944 RESID 10 (P): CA 60.083 60.083 62.678 -2.595 RESID 10 (P): CB 29.131 29.131 32.614 -3.483 RESID 11 (E): N 125.693 125.693 122.324 3.369 RESID 11 (E): HA 3.854 3.854 3.999 -0.145 RESID 11 (E): C 175.180 175.180 178.940 -3.760 RESID 11 (E): CA 57.035 57.035 59.600 -2.565 RESID 11 (E): CB 26.761 26.761 29.535 -2.774 RESID 11 (E): H 8.777 8.777 8.855 -0.078 RESID 12 (S): N 111.734 111.734 114.983 -3.249 RESID 12 (S): HA 3.884 3.884 4.154 -0.270 RESID 12 (S): C 173.687 173.687 176.297 -2.610 RESID 12 (S): CA 58.230 58.230 61.345 -3.115 RESID 12 (S): CB 58.977 58.977 62.710 -3.733 RESID 12 (S): H 8.563 8.563 8.413 0.150 RESID 13 (L): N 122.925 122.925 121.404 1.521 RESID 13 (L): HA 4.081 4.081 4.114 -0.033 RESID 13 (L): C 175.385 175.385 177.983 -2.598 RESID 13 (L): CA 54.057 54.057 57.024 -2.967 RESID 13 (L): CB 39.498 39.498 42.109 -2.611 RESID 13 (L): H 6.828 6.828 7.348 -0.520 RESID 14 (S): N 114.839 114.839 114.732 0.107 RESID 14 (S): HA 3.585 3.585 3.962 -0.377 RESID 14 (S): C 175.435 175.435 177.054 -1.619 RESID 14 (S): CA 58.835 58.835 61.273 -2.438 RESID 14 (S): CB 59.345 59.345 62.751 -3.406 RESID 14 (S): H 8.266 8.266 8.228 0.038 RESID 15 (R): N 121.474 121.474 122.282 -0.808 RESID 15 (R): HA 3.897 3.897 4.125 -0.228 RESID 15 (R): C 176.749 176.749 178.402 -1.653 RESID 15 (R): CA 56.827 56.827 59.265 -2.438 RESID 15 (R): CB 27.154 27.154 30.540 -3.386 RESID 15 (R): H 8.385 8.385 8.041 0.344 RESID 16 (K): N 119.494 119.494 119.260 0.234 RESID 16 (K): HA 3.947 3.947 4.119 -0.172 RESID 16 (K): C 177.319 177.319 179.232 -1.913 RESID 16 (K): CA 57.412 57.412 59.117 -1.705 RESID 16 (K): CB 30.432 30.432 32.054 -1.622 RESID 16 (K): H 7.269 7.269 7.469 -0.200 RESID 17 (I): N 120.972 120.972 120.002 0.970 RESID 17 (I): HA 2.813 2.813 3.869 -1.056 RESID 17 (I): C 175.324 175.324 177.924 -2.600 RESID 17 (I): CA 63.012 63.012 64.770 -1.758 RESID 17 (I): CB 34.710 34.710 37.825 -3.115 RESID 17 (I): H 7.993 7.993 8.344 -0.351 RESID 18 (G): N 106.894 106.894 106.792 0.102 RESID 18 (G): C 173.161 173.161 176.206 -3.045 RESID 18 (G): CA 44.450 44.450 47.511 -3.061 RESID 18 (G): H 8.259 8.259 8.217 0.042 RESID 19 (T): N 113.696 113.696 116.153 -2.457 RESID 19 (T): HA 3.946 3.946 4.229 -0.283 RESID 19 (T): C 173.081 173.081 176.010 -2.929 RESID 19 (T): CA 62.984 62.984 65.262 -2.278 RESID 19 (T): CB 66.403 66.403 68.934 -2.531 RESID 19 (T): H 7.502 7.502 7.524 -0.022 RESID 20 (V): N 123.120 123.120 120.714 2.406 RESID 20 (V): HA 3.649 3.649 4.040 -0.391 RESID 20 (V): C 174.858 174.858 178.120 -3.262 RESID 20 (V): CA 62.761 62.761 64.747 -1.986 RESID 20 (V): CB 29.222 29.222 31.752 -2.530 RESID 20 (V): H 7.168 7.168 7.357 -0.189 RESID 21 (V): N 119.729 119.729 120.111 -0.382 RESID 21 (V): HA 3.541 3.541 3.835 -0.294 RESID 21 (V): C 174.410 174.410 177.502 -3.092 RESID 21 (V): CA 61.966 61.966 65.490 -3.524 RESID 21 (V): CB 29.360 29.360 31.364 -2.004 RESID 21 (V): H 8.129 8.129 8.728 -0.599 RESID 22 (R): N 116.239 116.239 118.993 -2.754 RESID 22 (R): HA 3.952 3.952 4.059 -0.107 RESID 22 (R): C 174.899 174.899 177.515 -2.616 RESID 22 (R): CA 56.097 56.097 58.682 -2.585 RESID 22 (R): CB 27.473 27.473 30.100 -2.627 RESID 22 (R): H 7.633 7.633 7.659 -0.026 RESID 23 (V): N 115.006 115.006 117.486 -2.480 RESID 23 (V): HA 3.995 3.995 4.003 -0.008 RESID 23 (V): C 173.187 173.187 176.641 -3.454 RESID 23 (V): CA 61.107 61.107 64.102 -2.995 RESID 23 (V): CB 29.977 29.977 32.608 -2.631 RESID 23 (V): H 6.886 6.886 7.580 -0.694 RESID 24 (L): N 120.940 120.940 120.642 0.298 RESID 24 (L): HA 4.930 4.930 4.886 0.044 RESID 24 (L): C 171.363 171.363 175.077 -3.714 RESID 24 (L): CA 48.752 48.752 52.069 -3.317 RESID 24 (L): CB 40.669 40.669 42.120 -1.451 RESID 24 (L): H 8.338 8.338 7.302 1.036 RESID 25 (P): HA 4.767 4.767 4.444 0.323 RESID 25 (P): C 176.742 176.742 177.493 -0.751 RESID 25 (P): CA 63.453 63.453 64.731 -1.278 RESID 25 (P): CB 29.004 29.004 32.023 -3.019 RESID 26 (S): N 111.726 111.726 113.581 -1.855 RESID 26 (S): HA 4.422 4.422 4.369 0.053 RESID 26 (S): C 172.811 172.811 176.036 -3.225 RESID 26 (S): CA 57.331 57.331 59.227 -1.897 RESID 26 (S): CB 59.552 59.552 62.916 -3.364 RESID 26 (S): H 8.279 8.279 8.117 0.162 RESID 27 (S): N 116.503 116.503 118.835 -2.332 RESID 27 (S): HA 4.103 4.103 4.149 -0.046 RESID 27 (S): C 174.324 174.324 176.277 -1.953 RESID 27 (S): CA 58.661 58.661 60.966 -2.305 RESID 27 (S): CB 61.593 61.593 63.154 -1.561 RESID 27 (S): H 8.642 8.642 7.944 0.698 RESID 28 (L): N 126.322 126.322 118.970 7.352 RESID 28 (L): HA 4.281 4.281 4.475 -0.194 RESID 28 (L): C 175.385 175.385 177.987 -2.602 RESID 28 (L): CA 56.992 56.992 58.080 -1.088 RESID 28 (L): CB 38.241 38.241 40.858 -2.617 RESID 28 (L): H 7.634 7.634 7.728 -0.094 RESID 29 (E): N 114.812 114.812 119.487 -4.675 RESID 29 (E): HA 4.230 4.230 4.018 0.212 RESID 29 (E): C 175.711 175.711 178.799 -3.088 RESID 29 (E): CA 56.205 56.205 59.476 -3.271 RESID 29 (E): CB 26.903 26.903 29.460 -2.557 RESID 29 (E): H 8.283 8.283 7.406 0.877 RESID 30 (I): N 121.972 121.972 119.375 2.597 RESID 30 (I): HA 3.773 3.773 3.559 0.214 RESID 30 (I): C 175.177 175.177 178.044 -2.867 RESID 30 (I): CA 62.116 62.116 64.871 -2.755 RESID 30 (I): CB 35.018 35.018 37.669 -2.651 RESID 30 (I): H 7.477 7.477 7.285 0.192 RESID 31 (F): N 117.727 117.727 117.468 0.259 RESID 31 (F): HA 4.208 4.208 4.158 0.050 RESID 31 (F): C 174.731 174.731 177.748 -3.017 RESID 31 (F): CA 61.035 61.035 59.949 1.086 RESID 31 (F): CB 36.224 36.224 37.563 -1.339 RESID 31 (F): H 8.137 8.137 7.199 0.938 RESID 32 (E): N 118.271 118.271 119.780 -1.509 RESID 32 (E): HA 2.721 2.721 3.867 -1.146 RESID 32 (E): C 174.785 174.785 178.863 -4.078 RESID 32 (E): CA 57.304 57.304 59.836 -2.532 RESID 32 (E): CB 26.997 26.997 29.044 -2.047 RESID 32 (E): H 8.249 8.249 7.909 0.340 RESID 33 (E): N 119.678 119.678 119.226 0.452 RESID 33 (E): HA 3.887 3.887 3.994 -0.107 RESID 33 (E): C 176.760 176.760 178.781 -2.021 RESID 33 (E): CA 57.241 57.241 58.450 -1.209 RESID 33 (E): CB 26.806 26.806 29.528 -2.722 RESID 33 (E): H 7.971 7.971 7.537 0.434 RESID 34 (L): N 120.144 120.144 121.768 -1.624 RESID 34 (L): HA 4.280 4.280 4.023 0.257 RESID 34 (L): C 174.327 174.327 178.366 -4.039 RESID 34 (L): CA 55.502 55.502 57.896 -2.394 RESID 34 (L): CB 39.354 39.354 42.253 -2.899 RESID 34 (L): H 8.278 8.278 7.482 0.796 RESID 35 (Y): N 119.703 119.703 117.060 2.643 RESID 35 (Y): HA 4.070 4.070 4.135 -0.065 RESID 35 (Y): C 173.298 173.298 177.527 -4.229 RESID 35 (Y): CA 59.098 59.098 60.511 -1.413 RESID 35 (Y): CB 36.534 36.534 37.505 -0.972 RESID 35 (Y): H 8.417 8.417 8.328 0.089 RESID 36 (K): N 115.392 115.392 119.870 -4.478 RESID 36 (K): HA 3.621 3.621 3.607 0.014 RESID 36 (K): C 176.456 176.456 178.329 -1.873 RESID 36 (K): CA 57.011 57.011 58.724 -1.713 RESID 36 (K): CB 29.694 29.694 31.694 -2.000 RESID 36 (K): H 8.441 8.441 6.999 1.442 RESID 37 (Y): N 120.325 120.325 120.753 -0.428 RESID 37 (Y): HA 4.078 4.078 4.009 0.069 RESID 37 (Y): C 175.043 175.043 177.104 -2.061 RESID 37 (Y): CA 58.971 58.971 61.634 -2.663 RESID 37 (Y): CB 35.875 35.875 38.446 -2.571 RESID 37 (Y): H 8.344 8.344 7.649 0.695 RESID 38 (A): N 121.802 121.802 120.948 0.854 RESID 38 (A): HA 3.746 3.746 4.075 -0.329 RESID 38 (A): C 175.962 175.962 179.386 -3.424 RESID 38 (A): CA 51.780 51.780 54.529 -2.749 RESID 38 (A): CB 17.381 17.381 18.186 -0.805 RESID 38 (A): H 8.291 8.291 7.721 0.570 RESID 39 (L): N 116.563 116.563 119.418 -2.855 RESID 39 (L): HA 3.820 3.820 3.925 -0.105 RESID 39 (L): C 176.020 176.020 179.510 -3.490 RESID 39 (L): CA 54.011 54.011 57.994 -3.983 RESID 39 (L): CB 39.796 39.796 42.016 -2.220 RESID 39 (L): H 7.865 7.865 7.721 0.144 RESID 40 (N): N 115.561 115.561 116.815 -1.254 RESID 40 (N): HA 4.436 4.436 4.458 -0.022 RESID 40 (N): C 173.390 173.390 177.433 -4.043 RESID 40 (N): CA 51.492 51.492 56.000 -4.508 RESID 40 (N): CB 36.401 36.401 38.584 -2.183 RESID 40 (N): H 7.467 7.467 7.918 -0.451 RESID 41 (E): N 120.609 120.609 119.332 1.277 RESID 41 (E): HA 3.986 3.986 3.947 0.039 RESID 41 (E): C 174.161 174.161 177.463 -3.302 RESID 41 (E): CA 54.775 54.775 58.551 -3.776 RESID 41 (E): CB 27.094 27.094 29.518 -2.424 RESID 41 (E): H 7.817 7.817 7.585 0.232 RESID 42 (N): N 118.453 118.453 115.891 2.562 RESID 42 (N): HA 4.618 4.618 4.535 0.083 RESID 42 (N): C 172.912 172.912 175.393 -2.481 RESID 42 (N): CA 50.988 50.988 54.930 -3.942 RESID 42 (N): CB 36.267 36.267 39.360 -3.093 RESID 42 (N): H 8.087 8.087 7.636 0.451 RESID 43 (S): N 115.581 115.581 114.333 1.248 RESID 43 (S): HA 4.292 4.292 4.595 -0.303 RESID 43 (S): C 172.136 172.136 173.018 -0.882 RESID 43 (S): CA 56.202 56.202 57.850 -1.648 RESID 43 (S): CB 60.909 60.909 64.968 -4.059 RESID 43 (S): H 8.062 8.062 7.796 0.266 RESID 44 (N): N 120.517 120.517 122.932 -2.415 RESID 44 (N): HA 4.617 4.617 4.920 -0.303 RESID 44 (N): C 172.545 172.545 175.406 -2.861 RESID 44 (N): CA 51.174 51.174 52.681 -1.507 RESID 44 (N): CB 36.208 36.208 40.622 -4.414 RESID 44 (N): H 8.329 8.329 8.594 -0.265 RESID 45 (D): N 120.294 120.294 125.081 -4.787 RESID 45 (D): HA 4.500 4.500 4.527 -0.027 RESID 45 (D): C 173.835 173.835 176.420 -2.585 RESID 45 (D): CA 52.030 52.030 54.868 -2.838 RESID 45 (D): CB 38.326 38.326 41.729 -3.403 RESID 45 (D): H 8.220 8.220 8.604 -0.384 RESID 46 (R): N 121.139 121.139 119.756 1.383 RESID 46 (R): HA 4.274 4.274 4.441 -0.167 RESID 46 (R): C 174.032 174.032 175.990 -1.958 RESID 46 (R): CA 53.425 53.425 56.212 -2.787 RESID 46 (R): CB 27.615 27.615 30.965 -3.350 RESID 46 (R): H 8.180 8.180 8.722 -0.542 RESID 47 (S): N 116.289 116.289 119.956 -3.667 RESID 47 (S): HA 4.269 4.269 4.452 -0.183 RESID 47 (S): C 172.337 172.337 173.740 -1.403 RESID 47 (S): CA 56.379 56.379 58.688 -2.309 RESID 47 (S): CB 60.970 60.970 64.055 -3.085 RESID 47 (S): H 8.236 8.236 8.910 -0.674 RESID 48 (E): N 122.019 122.019 120.362 1.657 RESID 48 (E): HA 4.134 4.134 4.286 -0.152 RESID 48 (E): C 174.002 174.002 174.744 -0.742 RESID 48 (E): CA 54.285 54.285 56.559 -2.274 RESID 48 (E): CB 27.192 27.192 30.171 -2.979 RESID 48 (E): H 8.423 8.423 8.341 0.082 RESID 49 (H): N 119.075 119.075 117.800 1.275 RESID 49 (H): HA 4.486 4.486 4.329 0.157 RESID 49 (H): C 172.663 172.663 173.751 -1.088 RESID 49 (H): CA 53.775 53.775 56.348 -2.573 RESID 49 (H): CB 27.714 27.714 29.932 -2.218 RESID 49 (H): H 8.117 8.117 8.160 -0.043 RESID 50 (H): N 119.483 119.483 123.314 -3.831 RESID 50 (H): HA 4.538 4.538 4.662 -0.124 RESID 50 (H): C 172.355 172.355 174.956 -2.601 RESID 50 (H): CA 53.433 53.433 56.092 -2.659 RESID 50 (H): CB 27.694 27.694 30.061 -2.367 RESID 50 (H): H 8.068 8.068 8.676 -0.608 RESID 51 (K): N 122.136 122.136 127.370 -5.234 RESID 51 (K): HA 4.215 4.215 4.624 -0.409 RESID 51 (K): C 173.474 173.474 176.120 -2.646 RESID 51 (K): CA 53.445 53.445 56.309 -2.864 RESID 51 (K): CB 30.329 30.329 32.908 -2.579 RESID 51 (K): H 8.121 8.121 8.646 -0.525 RESID 52 (K): N 124.022 124.022 121.857 2.165 RESID 52 (K): HA 4.508 4.508 4.481 0.027 RESID 52 (K): C 171.685 171.685 174.198 -2.513 RESID 52 (K): CA 51.516 51.516 56.834 -5.317 RESID 52 (K): CB 29.818 29.818 32.234 -2.416 RESID 52 (K): H 8.262 8.262 8.527 -0.265 RESID 53 (P): HA 4.340 4.340 4.396 -0.056 RESID 53 (P): C 173.830 173.830 176.483 -2.653 RESID 53 (P): CA 60.496 60.496 62.973 -2.477 RESID 53 (P): CB 29.444 29.444 31.503 -2.059 RESID 54 (R): N 121.870 121.870 123.234 -1.364 RESID 54 (R): HA 4.279 4.279 4.468 -0.189 RESID 54 (R): C 173.560 173.560 175.657 -2.097 RESID 54 (R): CA 53.172 53.172 56.011 -2.839 RESID 54 (R): CB 28.273 28.273 31.422 -3.149 RESID 54 (R): H 8.396 8.396 8.267 0.129 RESID 55 (I): N 122.683 122.683 122.457 0.226 RESID 55 (I): HA 4.117 4.117 4.289 -0.172 RESID 55 (I): C 173.034 173.034 176.074 -3.040 RESID 55 (I): CA 58.378 58.378 60.745 -2.366 RESID 55 (I): CB 36.113 36.113 40.465 -4.352 RESID 55 (I): H 8.258 8.258 8.304 -0.046 RESID 56 (D): N 123.975 123.975 125.312 -1.337 RESID 56 (D): HA 4.581 4.581 4.485 0.096 RESID 56 (D): C 172.780 172.780 176.079 -3.299 RESID 56 (D): CA 51.525 51.525 55.893 -4.368 RESID 56 (D): CB 38.460 38.460 41.176 -2.716 RESID 56 (D): H 8.364 8.364 8.535 -0.171 RESID 57 (D): N 121.471 121.471 119.615 1.856 RESID 57 (D): HA 4.563 4.563 4.772 -0.209 RESID 57 (D): C 173.851 173.851 175.504 -1.653 RESID 57 (D): CA 51.586 51.586 54.299 -2.713 RESID 57 (D): CB 38.468 38.468 41.875 -3.407 RESID 57 (D): H 8.393 8.393 8.197 0.196 RESID 58 (S): N 116.207 116.207 117.222 -1.015 RESID 58 (S): C 172.389 172.389 173.747 -1.358 RESID 58 (S): CA 56.129 56.129 57.698 -1.569 RESID 58 (S): CB 60.945 60.945 64.399 -3.454 RESID 58 (S): H 8.331 8.331 8.196 0.135 RESID 59 (S): N 117.805 117.805 116.358 1.447 RESID 59 (S): C 171.778 171.778 172.997 -1.219 RESID 59 (S): CA 56.290 56.290 58.414 -2.124 RESID 59 (S): CB 60.930 60.930 64.082 -3.152 RESID 59 (S): H 8.334 8.334 8.824 -0.490 RESID 60 (D): N 122.124 122.124 120.051 2.073 RESID 60 (D): HA 4.512 4.512 4.717 -0.205 RESID 60 (D): C 173.550 173.550 175.142 -1.592 RESID 60 (D): CA 51.916 51.916 53.563 -1.647 RESID 60 (D): CB 38.264 38.264 41.985 -3.721 RESID 60 (D): H 8.278 8.278 7.892 0.386 RESID 61 (L): N 121.450 121.450 117.249 4.201 RESID 61 (L): HA 4.223 4.223 4.637 -0.414 RESID 61 (L): C 174.603 174.603 176.214 -1.611 RESID 61 (L): CA 52.640 52.640 54.766 -2.126 RESID 61 (L): CB 39.502 39.502 41.484 -1.982 RESID 61 (L): H 7.931 7.931 8.340 -0.409 RESID 62 (L): N 122.042 122.042 117.616 4.426 RESID 62 (L): HA 4.273 4.273 3.941 0.332 RESID 62 (L): C 174.372 174.372 176.622 -2.250 RESID 62 (L): CA 52.339 52.339 55.979 -3.640 RESID 62 (L): CB 39.426 39.426 42.612 -3.186 RESID 62 (L): H 8.023 8.023 7.823 0.200 RESID 63 (K): N 122.782 122.782 121.418 1.364 RESID 63 (K): HA 4.349 4.349 4.216 0.133 RESID 63 (K): C 173.936 173.936 175.909 -1.973 RESID 63 (K): CA 53.305 53.305 57.102 -3.797 RESID 63 (K): CB 30.305 30.305 31.911 -1.606 RESID 63 (K): H 8.145 8.145 8.280 -0.135 RESID 64 (T): N 115.478 115.478 117.182 -1.704 RESID 64 (T): HA 4.298 4.298 4.757 -0.459 RESID 64 (T): C 171.473 171.473 172.980 -1.507 RESID 64 (T): CA 58.943 58.943 61.680 -2.737 RESID 64 (T): CB 67.038 67.038 70.301 -3.263 RESID 64 (T): H 8.196 8.196 8.369 -0.173 RESID 65 (D): N 122.013 122.013 122.493 -0.480 RESID 65 (D): C 173.191 173.191 176.668 -3.477 RESID 65 (D): CA 51.628 51.628 54.997 -3.369 RESID 65 (D): CB 38.495 38.495 41.881 -3.386 RESID 65 (D): H 8.307 8.307 8.677 -0.370 RESID 66 (E): N 121.260 121.260 119.320 1.940 RESID 66 (E): HA 4.235 4.235 4.678 -0.443 RESID 66 (E): C 172.706 172.706 176.208 -3.502 RESID 66 (E): CA 53.881 53.881 55.712 -1.831 RESID 66 (E): CB 27.731 27.731 31.672 -3.941 RESID 66 (E): H 8.216 8.216 8.006 0.210 N HA C CA CB H RESID 1 (M): -0.024 -0.041 -3.241 -3.960 -3.394 0.179 RESID 2 (S): 3.488 -0.245 -1.289 -2.580 -2.235 0.387 RESID 3 (K): -1.794 -0.524 -1.472 -2.557 -3.579 0.076 RESID 4 (L): 4.393 -0.133 -1.444 -2.775 -2.458 -0.206 RESID 5 (F): -1.318 -0.074 ----- -2.909 -3.346 0.027 RESID 6 (L): ----- -0.773 -1.325 -2.572 -2.864 ----- RESID 7 (D): -1.435 -0.397 -1.699 -1.881 -3.163 -0.095 RESID 8 (E): -2.488 -0.198 -1.669 -2.988 -2.624 -0.242 RESID 9 (L): 2.546 -0.370 -2.530 -2.908 -3.603 -0.658 RESID 10 (P): ----- -0.006 -2.944 -2.595 -3.483 ----- RESID 11 (E): 3.369 -0.145 -3.760 -2.565 -2.774 -0.078 RESID 12 (S): -3.249 -0.270 -2.610 -3.115 -3.733 0.150 RESID 13 (L): 1.521 -0.033 -2.598 -2.967 -2.611 -0.520 RESID 14 (S): 0.107 -0.377 -1.619 -2.438 -3.406 0.038 RESID 15 (R): -0.808 -0.228 -1.653 -2.438 -3.386 0.344 RESID 16 (K): 0.234 -0.172 -1.913 -1.705 -1.622 -0.200 RESID 17 (I): 0.970 -1.056 -2.600 -1.758 -3.115 -0.351 RESID 18 (G): 0.102 ----- -3.045 -3.061 ----- 0.042 RESID 19 (T): -2.457 -0.283 -2.929 -2.278 -2.531 -0.022 RESID 20 (V): 2.406 -0.391 -3.262 -1.986 -2.530 -0.189 RESID 21 (V): -0.382 -0.294 -3.092 -3.524 -2.004 -0.599 RESID 22 (R): -2.754 -0.107 -2.616 -2.585 -2.627 -0.026 RESID 23 (V): -2.480 -0.008 -3.454 -2.995 -2.631 -0.694 RESID 24 (L): 0.298 0.044 -3.714 -3.317 -1.451 1.036 RESID 25 (P): ----- 0.323 -0.751 -1.278 -3.019 ----- RESID 26 (S): -1.855 0.053 -3.225 -1.897 -3.364 0.162 RESID 27 (S): -2.332 -0.046 -1.953 -2.305 -1.561 0.698 RESID 28 (L): 7.352 -0.194 -2.602 -1.088 -2.617 -0.094 RESID 29 (E): -4.675 0.212 -3.088 -3.271 -2.557 0.877 RESID 30 (I): 2.597 0.214 -2.867 -2.755 -2.651 0.192 RESID 31 (F): 0.259 0.050 -3.017 1.086 -1.339 0.938 RESID 32 (E): -1.509 -1.146 -4.078 -2.532 -2.047 0.340 RESID 33 (E): 0.452 -0.107 -2.021 -1.209 -2.722 0.434 RESID 34 (L): -1.624 0.257 -4.039 -2.394 -2.899 0.796 RESID 35 (Y): 2.643 -0.065 -4.229 -1.413 -0.972 0.089 RESID 36 (K): -4.478 0.014 -1.873 -1.713 -2.000 1.442 RESID 37 (Y): -0.428 0.069 -2.061 -2.663 -2.571 0.695 RESID 38 (A): 0.854 -0.329 -3.424 -2.749 -0.805 0.570 RESID 39 (L): -2.855 -0.105 -3.490 -3.983 -2.220 0.144 RESID 40 (N): -1.254 -0.022 -4.043 -4.508 -2.183 -0.451 RESID 41 (E): 1.277 0.039 -3.302 -3.776 -2.424 0.232 RESID 42 (N): 2.562 0.083 -2.481 -3.942 -3.093 0.451 RESID 43 (S): 1.248 -0.303 -0.882 -1.648 -4.059 0.266 RESID 44 (N): -2.415 -0.303 -2.861 -1.507 -4.414 -0.265 RESID 45 (D): -4.787 -0.027 -2.585 -2.838 -3.403 -0.384 RESID 46 (R): 1.383 -0.167 -1.958 -2.787 -3.350 -0.542 RESID 47 (S): -3.667 -0.183 -1.403 -2.309 -3.085 -0.674 RESID 48 (E): 1.657 -0.152 -0.742 -2.274 -2.979 0.082 RESID 49 (H): 1.275 0.157 -1.088 -2.573 -2.218 -0.043 RESID 50 (H): -3.831 -0.124 -2.601 -2.659 -2.367 -0.608 RESID 51 (K): -5.234 -0.409 -2.646 -2.864 -2.579 -0.525 RESID 52 (K): 2.165 0.027 -2.513 -5.317 -2.416 -0.265 RESID 53 (P): ----- -0.056 -2.653 -2.477 -2.059 ----- RESID 54 (R): -1.364 -0.189 -2.097 -2.839 -3.149 0.129 RESID 55 (I): 0.226 -0.172 -3.040 -2.366 -4.352 -0.046 RESID 56 (D): -1.337 0.096 -3.299 -4.368 -2.716 -0.171 RESID 57 (D): 1.856 -0.209 -1.653 -2.713 -3.407 0.196 RESID 58 (S): -1.015 ----- -1.358 -1.569 -3.454 0.135 RESID 59 (S): 1.447 ----- -1.219 -2.124 -3.152 -0.490 RESID 60 (D): 2.073 -0.205 -1.592 -1.647 -3.721 0.386 RESID 61 (L): 4.201 -0.414 -1.611 -2.126 -1.982 -0.409 RESID 62 (L): 4.426 0.332 -2.250 -3.640 -3.186 0.200 RESID 63 (K): 1.364 0.133 -1.973 -3.797 -1.606 -0.135 RESID 64 (T): -1.704 -0.459 -1.507 -2.737 -3.263 -0.173 RESID 65 (D): -0.480 ----- -3.477 -3.369 -3.386 -0.370 RESID 66 (E): 1.940 -0.443 -3.502 -1.831 -3.941 0.210 DATA CS_STAT_INFO N RMS: 2.549 ppm Count: 62 Average Difference: 0.054 +/- 2.569 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 64 Average Difference: 0.153 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 2.608 ppm Count: 66 Average Difference: 2.454 +/- 0.890 ppm DATA CS_STAT_INFO CA RMS: 2.742 ppm Count: 67 Average Difference: 2.575 +/- 0.949 ppm DATA CS_STAT_INFO CB RMS: 2.905 ppm Count: 66 Average Difference: 2.800 +/- 0.780 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 62 Average Difference: -0.039 +/- 0.451 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 0 (M): C 173.346 173.346 174.955 -1.609 RESID 0 (M): CA 52.930 52.930 55.737 -2.807 RESID 0 (M): CB 29.966 29.966 33.269 -3.303 RESID 1 (M): N 121.822 121.822 120.950 0.872 RESID 1 (M): HA 4.378 4.378 4.655 -0.277 RESID 1 (M): C 173.585 173.585 175.384 -1.799 RESID 1 (M): CA 52.943 52.943 56.176 -3.233 RESID 1 (M): CB 30.112 30.112 33.013 -2.901 RESID 1 (M): H 8.553 8.553 7.953 0.600 RESID 2 (S): N 117.291 117.291 118.285 -0.994 RESID 2 (S): HA 4.402 4.402 4.551 -0.149 RESID 2 (S): C 171.427 171.427 173.963 -2.536 RESID 2 (S): CA 55.920 55.920 58.074 -2.154 RESID 2 (S): CB 61.033 61.033 63.876 -2.843 RESID 2 (S): H 8.337 8.337 8.484 -0.147 RESID 3 (K): N 121.932 121.932 120.837 1.095 RESID 3 (K): HA 4.282 4.282 4.170 0.112 RESID 3 (K): C 173.822 173.822 174.989 -1.167 RESID 3 (K): CA 53.556 53.556 57.192 -3.636 RESID 3 (K): CB 30.569 30.569 32.810 -2.241 RESID 3 (K): H 8.216 8.216 7.864 0.352 RESID 4 (L): N 123.131 123.131 120.801 2.330 RESID 4 (L): HA 4.310 4.310 4.559 -0.249 RESID 4 (L): C 176.226 176.226 176.116 0.110 RESID 4 (L): CA 52.753 52.753 55.227 -2.474 RESID 4 (L): CB 39.626 39.626 42.638 -3.012 RESID 4 (L): H 8.301 8.301 8.719 -0.417 RESID 5 (F): N 122.547 122.547 121.387 1.160 RESID 5 (F): HA 4.313 4.313 4.725 -0.412 RESID 5 (F): CA 56.963 56.963 58.666 -1.703 RESID 5 (F): CB 35.205 35.205 40.134 -4.929 RESID 5 (F): H 8.764 8.764 8.157 0.607 RESID 6 (L): HA 3.079 3.079 4.358 -1.279 RESID 6 (L): C 175.830 175.830 176.125 -0.295 RESID 6 (L): CA 54.075 54.075 55.227 -1.152 RESID 6 (L): CB 38.429 38.429 41.226 -2.797 RESID 7 (D): N 116.164 116.164 117.008 -0.844 RESID 7 (D): HA 4.294 4.294 4.666 -0.372 RESID 7 (D): C 174.240 174.240 176.818 -2.578 RESID 7 (D): CA 53.201 53.201 54.528 -1.327 RESID 7 (D): CB 37.826 37.826 41.543 -3.717 RESID 7 (D): H 7.488 7.488 8.061 -0.573 RESID 8 (E): N 116.711 116.711 118.361 -1.650 RESID 8 (E): HA 4.296 4.296 4.178 0.118 RESID 8 (E): C 173.322 173.322 177.515 -4.193 RESID 8 (E): CA 53.231 53.231 57.467 -4.236 RESID 8 (E): CB 27.333 27.333 29.939 -2.606 RESID 8 (E): H 7.496 7.496 8.234 -0.738 RESID 9 (L): N 117.751 117.751 118.831 -1.080 RESID 9 (L): HA 4.313 4.313 4.357 -0.044 RESID 9 (L): C 171.541 171.541 175.023 -3.482 RESID 9 (L): CA 49.264 49.264 53.668 -4.404 RESID 9 (L): CB 38.581 38.581 40.266 -1.685 RESID 9 (L): H 6.803 6.803 7.589 -0.786 RESID 10 (P): HA 4.311 4.311 4.311 -0.000 RESID 10 (P): C 174.746 174.746 177.417 -2.671 RESID 10 (P): CA 60.083 60.083 62.921 -2.838 RESID 10 (P): CB 29.131 29.131 32.623 -3.491 RESID 11 (E): N 125.693 125.693 121.340 4.353 RESID 11 (E): HA 3.854 3.854 4.032 -0.178 RESID 11 (E): C 175.180 175.180 178.919 -3.739 RESID 11 (E): CA 57.035 57.035 59.304 -2.269 RESID 11 (E): CB 26.761 26.761 29.461 -2.700 RESID 11 (E): H 8.777 8.777 8.831 -0.054 RESID 12 (S): N 111.734 111.734 115.657 -3.923 RESID 12 (S): HA 3.884 3.884 4.193 -0.309 RESID 12 (S): C 173.687 173.687 176.260 -2.573 RESID 12 (S): CA 58.230 58.230 61.157 -2.927 RESID 12 (S): CB 58.977 58.977 62.892 -3.914 RESID 12 (S): H 8.563 8.563 8.168 0.395 RESID 13 (L): N 122.925 122.925 120.658 2.267 RESID 13 (L): HA 4.081 4.081 4.080 0.001 RESID 13 (L): C 175.385 175.385 178.324 -2.939 RESID 13 (L): CA 54.057 54.057 56.673 -2.616 RESID 13 (L): CB 39.498 39.498 41.920 -2.422 RESID 13 (L): H 6.828 6.828 7.934 -1.106 RESID 14 (S): N 114.839 114.839 113.793 1.046 RESID 14 (S): HA 3.585 3.585 4.046 -0.461 RESID 14 (S): C 175.435 175.435 176.300 -0.865 RESID 14 (S): CA 58.835 58.835 61.765 -2.930 RESID 14 (S): CB 59.345 59.345 62.943 -3.598 RESID 14 (S): H 8.266 8.266 7.891 0.375 RESID 15 (R): N 121.474 121.474 120.310 1.164 RESID 15 (R): HA 3.897 3.897 4.083 -0.186 RESID 15 (R): C 176.749 176.749 178.522 -1.773 RESID 15 (R): CA 56.827 56.827 59.323 -2.496 RESID 15 (R): CB 27.154 27.154 30.138 -2.984 RESID 15 (R): H 8.385 8.385 7.472 0.913 RESID 16 (K): N 119.494 119.494 120.376 -0.882 RESID 16 (K): HA 3.947 3.947 4.126 -0.179 RESID 16 (K): C 177.319 177.319 179.066 -1.747 RESID 16 (K): CA 57.412 57.412 59.127 -1.715 RESID 16 (K): CB 30.432 30.432 32.332 -1.900 RESID 16 (K): H 7.269 7.269 7.501 -0.232 RESID 17 (I): N 120.972 120.972 119.288 1.684 RESID 17 (I): HA 2.813 2.813 3.817 -1.004 RESID 17 (I): C 175.324 175.324 177.745 -2.421 RESID 17 (I): CA 63.012 63.012 64.714 -1.702 RESID 17 (I): CB 34.710 34.710 37.820 -3.110 RESID 17 (I): H 7.993 7.993 8.497 -0.504 RESID 18 (G): N 106.894 106.894 107.624 -0.730 RESID 18 (G): C 173.161 173.161 175.875 -2.714 RESID 18 (G): CA 44.450 44.450 47.387 -2.937 RESID 18 (G): H 8.259 8.259 8.317 -0.058 RESID 19 (T): N 113.696 113.696 116.511 -2.815 RESID 19 (T): HA 3.946 3.946 4.119 -0.173 RESID 19 (T): C 173.081 173.081 176.057 -2.976 RESID 19 (T): CA 62.984 62.984 64.955 -1.971 RESID 19 (T): CB 66.403 66.403 68.948 -2.545 RESID 19 (T): H 7.502 7.502 7.487 0.015 RESID 20 (V): N 123.120 123.120 120.128 2.992 RESID 20 (V): HA 3.649 3.649 3.963 -0.314 RESID 20 (V): C 174.858 174.858 177.794 -2.936 RESID 20 (V): CA 62.761 62.761 64.877 -2.116 RESID 20 (V): CB 29.222 29.222 32.193 -2.971 RESID 20 (V): H 7.168 7.168 7.416 -0.248 RESID 21 (V): N 119.729 119.729 120.020 -0.291 RESID 21 (V): HA 3.541 3.541 3.678 -0.137 RESID 21 (V): C 174.410 174.410 177.296 -2.886 RESID 21 (V): CA 61.966 61.966 66.096 -4.130 RESID 21 (V): CB 29.360 29.360 31.253 -1.893 RESID 21 (V): H 8.129 8.129 8.312 -0.183 RESID 22 (R): N 116.239 116.239 118.935 -2.696 RESID 22 (R): HA 3.952 3.952 4.074 -0.122 RESID 22 (R): C 174.899 174.899 177.927 -3.028 RESID 22 (R): CA 56.097 56.097 58.910 -2.813 RESID 22 (R): CB 27.473 27.473 30.405 -2.932 RESID 22 (R): H 7.633 7.633 7.606 0.027 RESID 23 (V): N 115.006 115.006 118.137 -3.131 RESID 23 (V): HA 3.995 3.995 3.895 0.100 RESID 23 (V): C 173.187 173.187 176.377 -3.190 RESID 23 (V): CA 61.107 61.107 65.038 -3.931 RESID 23 (V): CB 29.977 29.977 32.606 -2.629 RESID 23 (V): H 6.886 6.886 7.453 -0.567 RESID 24 (L): N 120.940 120.940 119.394 1.546 RESID 24 (L): HA 4.930 4.930 4.963 -0.033 RESID 24 (L): C 171.363 171.363 174.864 -3.501 RESID 24 (L): CA 48.752 48.752 51.944 -3.192 RESID 24 (L): CB 40.669 40.669 42.244 -1.575 RESID 24 (L): H 8.338 8.338 7.446 0.892 RESID 25 (P): HA 4.767 4.767 4.452 0.315 RESID 25 (P): C 176.742 176.742 176.992 -0.250 RESID 25 (P): CA 63.453 63.453 64.482 -1.029 RESID 25 (P): CB 29.004 29.004 31.930 -2.926 RESID 26 (S): N 111.726 111.726 112.880 -1.154 RESID 26 (S): HA 4.422 4.422 4.404 0.018 RESID 26 (S): C 172.811 172.811 176.108 -3.297 RESID 26 (S): CA 57.331 57.331 58.763 -1.432 RESID 26 (S): CB 59.552 59.552 63.212 -3.660 RESID 26 (S): H 8.279 8.279 8.014 0.265 RESID 27 (S): N 116.503 116.503 119.207 -2.704 RESID 27 (S): HA 4.103 4.103 4.386 -0.283 RESID 27 (S): C 174.324 174.324 176.821 -2.497 RESID 27 (S): CA 58.661 58.661 60.648 -1.987 RESID 27 (S): CB 61.593 61.593 63.278 -1.685 RESID 27 (S): H 8.642 8.642 7.778 0.864 RESID 28 (L): N 126.322 126.322 119.345 6.977 RESID 28 (L): HA 4.281 4.281 4.143 0.138 RESID 28 (L): C 175.385 175.385 178.154 -2.769 RESID 28 (L): CA 56.992 56.992 58.146 -1.154 RESID 28 (L): CB 38.241 38.241 41.168 -2.927 RESID 28 (L): H 7.634 7.634 7.619 0.015 RESID 29 (E): N 114.812 114.812 119.501 -4.689 RESID 29 (E): HA 4.230 4.230 4.144 0.086 RESID 29 (E): C 175.711 175.711 179.266 -3.555 RESID 29 (E): CA 56.205 56.205 59.615 -3.410 RESID 29 (E): CB 26.903 26.903 29.195 -2.292 RESID 29 (E): H 8.283 8.283 7.789 0.494 RESID 30 (I): N 121.972 121.972 119.264 2.708 RESID 30 (I): HA 3.773 3.773 3.634 0.139 RESID 30 (I): C 175.177 175.177 177.969 -2.792 RESID 30 (I): CA 62.116 62.116 64.701 -2.585 RESID 30 (I): CB 35.018 35.018 37.607 -2.589 RESID 30 (I): H 7.477 7.477 7.831 -0.354 RESID 31 (F): N 117.727 117.727 118.372 -0.645 RESID 31 (F): HA 4.208 4.208 4.171 0.037 RESID 31 (F): C 174.731 174.731 177.992 -3.261 RESID 31 (F): CA 61.035 61.035 61.915 -0.880 RESID 31 (F): CB 36.224 36.224 38.398 -2.174 RESID 31 (F): H 8.137 8.137 7.471 0.666 RESID 32 (E): N 118.271 118.271 119.558 -1.287 RESID 32 (E): HA 2.721 2.721 4.248 -1.527 RESID 32 (E): C 174.785 174.785 179.012 -4.227 RESID 32 (E): CA 57.304 57.304 60.612 -3.308 RESID 32 (E): CB 26.997 26.997 29.339 -2.342 RESID 32 (E): H 8.249 8.249 8.137 0.112 RESID 33 (E): N 119.678 119.678 118.428 1.250 RESID 33 (E): HA 3.887 3.887 4.151 -0.264 RESID 33 (E): C 176.760 176.760 179.318 -2.558 RESID 33 (E): CA 57.241 57.241 59.300 -2.059 RESID 33 (E): CB 26.806 26.806 29.188 -2.382 RESID 33 (E): H 7.971 7.971 7.709 0.262 RESID 34 (L): N 120.144 120.144 118.003 2.141 RESID 34 (L): HA 4.280 4.280 4.279 0.001 RESID 34 (L): C 174.327 174.327 179.268 -4.941 RESID 34 (L): CA 55.502 55.502 57.789 -2.287 RESID 34 (L): CB 39.354 39.354 40.860 -1.506 RESID 34 (L): H 8.278 8.278 7.458 0.820 RESID 35 (Y): N 119.703 119.703 121.878 -2.175 RESID 35 (Y): HA 4.070 4.070 4.266 -0.196 RESID 35 (Y): C 173.298 173.298 177.477 -4.179 RESID 35 (Y): CA 59.098 59.098 60.538 -1.440 RESID 35 (Y): CB 36.534 36.534 38.321 -1.787 RESID 35 (Y): H 8.417 8.417 8.750 -0.333 RESID 36 (K): N 115.392 115.392 119.040 -3.648 RESID 36 (K): HA 3.621 3.621 3.710 -0.089 RESID 36 (K): C 176.456 176.456 178.423 -1.967 RESID 36 (K): CA 57.011 57.011 57.972 -0.961 RESID 36 (K): CB 29.694 29.694 32.308 -2.614 RESID 36 (K): H 8.441 8.441 8.069 0.372 RESID 37 (Y): N 120.325 120.325 120.439 -0.114 RESID 37 (Y): HA 4.078 4.078 4.065 0.013 RESID 37 (Y): C 175.043 175.043 177.095 -2.052 RESID 37 (Y): CA 58.971 58.971 61.669 -2.697 RESID 37 (Y): CB 35.875 35.875 38.453 -2.579 RESID 37 (Y): H 8.344 8.344 8.386 -0.042 RESID 38 (A): N 121.802 121.802 120.309 1.493 RESID 38 (A): HA 3.746 3.746 4.162 -0.416 RESID 38 (A): C 175.962 175.962 179.214 -3.252 RESID 38 (A): CA 51.780 51.780 54.766 -2.986 RESID 38 (A): CB 17.381 17.381 18.134 -0.753 RESID 38 (A): H 8.291 8.291 7.963 0.328 RESID 39 (L): N 116.563 116.563 117.248 -0.685 RESID 39 (L): HA 3.820 3.820 4.412 -0.592 RESID 39 (L): C 176.020 176.020 179.572 -3.552 RESID 39 (L): CA 54.011 54.011 56.602 -2.591 RESID 39 (L): CB 39.796 39.796 41.992 -2.196 RESID 39 (L): H 7.865 7.865 7.582 0.283 RESID 40 (N): N 115.561 115.561 118.760 -3.199 RESID 40 (N): HA 4.436 4.436 4.436 -0.000 RESID 40 (N): C 173.390 173.390 177.702 -4.312 RESID 40 (N): CA 51.492 51.492 56.045 -4.553 RESID 40 (N): CB 36.401 36.401 37.940 -1.539 RESID 40 (N): H 7.467 7.467 7.961 -0.494 RESID 41 (E): N 120.609 120.609 118.522 2.087 RESID 41 (E): HA 3.986 3.986 4.012 -0.026 RESID 41 (E): C 174.161 174.161 177.544 -3.383 RESID 41 (E): CA 54.775 54.775 58.417 -3.642 RESID 41 (E): CB 27.094 27.094 28.790 -1.696 RESID 41 (E): H 7.817 7.817 7.718 0.099 RESID 42 (N): N 118.453 118.453 116.173 2.280 RESID 42 (N): HA 4.618 4.618 4.517 0.101 RESID 42 (N): C 172.912 172.912 175.091 -2.179 RESID 42 (N): CA 50.988 50.988 55.295 -4.307 RESID 42 (N): CB 36.267 36.267 38.833 -2.566 RESID 42 (N): H 8.087 8.087 7.740 0.347 RESID 43 (S): N 115.581 115.581 113.064 2.517 RESID 43 (S): HA 4.292 4.292 4.572 -0.280 RESID 43 (S): C 172.136 172.136 172.917 -0.781 RESID 43 (S): CA 56.202 56.202 57.676 -1.474 RESID 43 (S): CB 60.909 60.909 64.807 -3.898 RESID 43 (S): H 8.062 8.062 7.719 0.343 RESID 44 (N): N 120.517 120.517 121.635 -1.118 RESID 44 (N): HA 4.617 4.617 4.879 -0.262 RESID 44 (N): C 172.545 172.545 173.934 -1.389 RESID 44 (N): CA 51.174 51.174 52.593 -1.419 RESID 44 (N): CB 36.208 36.208 39.492 -3.284 RESID 44 (N): H 8.329 8.329 8.626 -0.297 RESID 45 (D): N 120.294 120.294 120.971 -0.677 RESID 45 (D): HA 4.500 4.500 4.888 -0.388 RESID 45 (D): C 173.835 173.835 176.170 -2.335 RESID 45 (D): CA 52.030 52.030 54.452 -2.421 RESID 45 (D): CB 38.326 38.326 42.512 -4.186 RESID 45 (D): H 8.220 8.220 7.642 0.578 RESID 46 (R): N 121.139 121.139 122.705 -1.566 RESID 46 (R): HA 4.274 4.274 4.370 -0.096 RESID 46 (R): C 174.032 174.032 176.631 -2.599 RESID 46 (R): CA 53.425 53.425 56.859 -3.434 RESID 46 (R): CB 27.615 27.615 31.006 -3.391 RESID 46 (R): H 8.180 8.180 8.544 -0.364 RESID 47 (S): N 116.289 116.289 113.563 2.726 RESID 47 (S): HA 4.269 4.269 4.600 -0.331 RESID 47 (S): C 172.337 172.337 173.703 -1.366 RESID 47 (S): CA 56.379 56.379 57.846 -1.467 RESID 47 (S): CB 60.970 60.970 62.939 -1.969 RESID 47 (S): H 8.236 8.236 8.149 0.087 RESID 48 (E): N 122.019 122.019 124.380 -2.361 RESID 48 (E): HA 4.134 4.134 4.388 -0.254 RESID 48 (E): C 174.002 174.002 175.290 -1.288 RESID 48 (E): CA 54.285 54.285 56.553 -2.268 RESID 48 (E): CB 27.192 27.192 30.923 -3.731 RESID 48 (E): H 8.423 8.423 8.720 -0.297 RESID 49 (H): N 119.075 119.075 117.551 1.524 RESID 49 (H): HA 4.486 4.486 4.897 -0.411 RESID 49 (H): C 172.663 172.663 174.056 -1.393 RESID 49 (H): CA 53.775 53.775 55.607 -1.832 RESID 49 (H): CB 27.714 27.714 29.714 -2.000 RESID 49 (H): H 8.117 8.117 7.675 0.442 RESID 50 (H): N 119.483 119.483 122.705 -3.222 RESID 50 (H): HA 4.538 4.538 4.783 -0.245 RESID 50 (H): C 172.355 172.355 174.365 -2.010 RESID 50 (H): CA 53.433 53.433 56.758 -3.325 RESID 50 (H): CB 27.694 27.694 30.931 -3.237 RESID 50 (H): H 8.068 8.068 8.620 -0.552 RESID 51 (K): N 122.136 122.136 125.525 -3.389 RESID 51 (K): HA 4.215 4.215 4.384 -0.169 RESID 51 (K): C 173.474 173.474 174.953 -1.479 RESID 51 (K): CA 53.445 53.445 56.385 -2.940 RESID 51 (K): CB 30.329 30.329 33.332 -3.003 RESID 51 (K): H 8.121 8.121 8.599 -0.478 RESID 52 (K): N 124.022 124.022 119.704 4.318 RESID 52 (K): HA 4.508 4.508 4.536 -0.028 RESID 52 (K): C 171.685 171.685 173.499 -1.814 RESID 52 (K): CA 51.516 51.516 54.218 -2.703 RESID 52 (K): CB 29.818 29.818 35.169 -5.351 RESID 52 (K): H 8.262 8.262 7.221 1.041 RESID 53 (P): HA 4.340 4.340 4.442 -0.102 RESID 53 (P): C 173.830 173.830 176.565 -2.735 RESID 53 (P): CA 60.496 60.496 62.921 -2.425 RESID 53 (P): CB 29.444 29.444 32.196 -2.752 RESID 54 (R): N 121.870 121.870 123.033 -1.163 RESID 54 (R): HA 4.279 4.279 4.602 -0.323 RESID 54 (R): C 173.560 173.560 175.675 -2.115 RESID 54 (R): CA 53.172 53.172 55.433 -2.261 RESID 54 (R): CB 28.273 28.273 31.824 -3.551 RESID 54 (R): H 8.396 8.396 8.456 -0.060 RESID 55 (I): N 122.683 122.683 122.883 -0.200 RESID 55 (I): HA 4.117 4.117 4.147 -0.030 RESID 55 (I): C 173.034 173.034 175.958 -2.924 RESID 55 (I): CA 58.378 58.378 62.300 -3.922 RESID 55 (I): CB 36.113 36.113 38.499 -2.386 RESID 55 (I): H 8.258 8.258 8.492 -0.234 RESID 56 (D): N 123.975 123.975 125.701 -1.726 RESID 56 (D): HA 4.581 4.581 4.578 0.003 RESID 56 (D): C 172.780 172.780 176.086 -3.306 RESID 56 (D): CA 51.525 51.525 54.010 -2.485 RESID 56 (D): CB 38.460 38.460 41.478 -3.018 RESID 56 (D): H 8.364 8.364 8.854 -0.490 RESID 57 (D): N 121.471 121.471 118.402 3.069 RESID 57 (D): HA 4.563 4.563 4.480 0.083 RESID 57 (D): C 173.851 173.851 175.467 -1.616 RESID 57 (D): CA 51.586 51.586 55.006 -3.420 RESID 57 (D): CB 38.468 38.468 41.186 -2.718 RESID 57 (D): H 8.393 8.393 8.239 0.154 RESID 58 (S): N 116.207 116.207 118.835 -2.628 RESID 58 (S): C 172.389 172.389 174.521 -2.132 RESID 58 (S): CA 56.129 56.129 59.318 -3.189 RESID 58 (S): CB 60.945 60.945 63.885 -2.940 RESID 58 (S): H 8.331 8.331 8.789 -0.458 RESID 59 (S): N 117.805 117.805 113.696 4.109 RESID 59 (S): C 171.778 171.778 173.827 -2.049 RESID 59 (S): CA 56.290 56.290 59.548 -3.258 RESID 59 (S): CB 60.930 60.930 64.351 -3.421 RESID 59 (S): H 8.334 8.334 8.306 0.028 RESID 60 (D): N 122.124 122.124 119.105 3.019 RESID 60 (D): HA 4.512 4.512 4.676 -0.164 RESID 60 (D): C 173.550 173.550 175.057 -1.507 RESID 60 (D): CA 51.916 51.916 55.303 -3.386 RESID 60 (D): CB 38.264 38.264 41.582 -3.318 RESID 60 (D): H 8.278 8.278 8.159 0.118 RESID 61 (L): N 121.450 121.450 121.062 0.388 RESID 61 (L): HA 4.223 4.223 4.416 -0.193 RESID 61 (L): C 174.603 174.603 174.841 -0.238 RESID 61 (L): CA 52.640 52.640 56.414 -3.774 RESID 61 (L): CB 39.502 39.502 42.270 -2.768 RESID 61 (L): H 7.931 7.931 7.828 0.103 RESID 62 (L): N 122.042 122.042 120.781 1.261 RESID 62 (L): HA 4.273 4.273 4.649 -0.376 RESID 62 (L): C 174.372 174.372 176.043 -1.671 RESID 62 (L): CA 52.339 52.339 54.108 -1.769 RESID 62 (L): CB 39.426 39.426 44.385 -4.959 RESID 62 (L): H 8.023 8.023 7.823 0.200 RESID 63 (K): N 122.782 122.782 120.879 1.903 RESID 63 (K): HA 4.349 4.349 4.590 -0.241 RESID 63 (K): C 173.936 173.936 175.394 -1.458 RESID 63 (K): CA 53.305 53.305 55.723 -2.418 RESID 63 (K): CB 30.305 30.305 34.016 -3.711 RESID 63 (K): H 8.145 8.145 8.336 -0.191 RESID 64 (T): N 115.478 115.478 113.916 1.562 RESID 64 (T): HA 4.298 4.298 4.393 -0.095 RESID 64 (T): C 171.473 171.473 173.790 -2.317 RESID 64 (T): CA 58.943 58.943 62.407 -3.464 RESID 64 (T): CB 67.038 67.038 69.441 -2.403 RESID 64 (T): H 8.196 8.196 8.458 -0.262 RESID 65 (D): N 122.013 122.013 123.859 -1.846 RESID 65 (D): C 173.191 173.191 175.509 -2.318 RESID 65 (D): CA 51.628 51.628 53.074 -1.446 RESID 65 (D): CB 38.495 38.495 41.649 -3.154 RESID 65 (D): H 8.307 8.307 8.096 0.211 RESID 66 (E): N 121.260 121.260 118.196 3.064 RESID 66 (E): HA 4.235 4.235 4.616 -0.381 RESID 66 (E): C 172.706 172.706 177.053 -4.347 RESID 66 (E): CA 53.881 53.881 55.518 -1.637 RESID 66 (E): CB 27.731 27.731 31.538 -3.807 RESID 66 (E): H 8.216 8.216 8.412 -0.196 N HA C CA CB H RESID 1 (M): 0.872 -0.277 -1.799 -3.233 -2.901 0.600 RESID 2 (S): -0.994 -0.149 -2.536 -2.154 -2.843 -0.147 RESID 3 (K): 1.095 0.112 -1.167 -3.636 -2.241 0.352 RESID 4 (L): 2.330 -0.249 0.110 -2.474 -3.012 -0.417 RESID 5 (F): 1.160 -0.412 ----- -1.703 -4.929 0.607 RESID 6 (L): ----- -1.279 -0.295 -1.152 -2.797 ----- RESID 7 (D): -0.844 -0.372 -2.578 -1.327 -3.717 -0.573 RESID 8 (E): -1.650 0.118 -4.193 -4.236 -2.606 -0.738 RESID 9 (L): -1.080 -0.044 -3.482 -4.404 -1.685 -0.786 RESID 10 (P): ----- -0.000 -2.671 -2.838 -3.491 ----- RESID 11 (E): 4.353 -0.178 -3.739 -2.269 -2.700 -0.054 RESID 12 (S): -3.923 -0.309 -2.573 -2.927 -3.914 0.395 RESID 13 (L): 2.267 0.001 -2.939 -2.616 -2.422 -1.106 RESID 14 (S): 1.046 -0.461 -0.865 -2.930 -3.598 0.375 RESID 15 (R): 1.164 -0.186 -1.773 -2.496 -2.984 0.913 RESID 16 (K): -0.882 -0.179 -1.747 -1.715 -1.900 -0.232 RESID 17 (I): 1.684 -1.004 -2.421 -1.702 -3.110 -0.504 RESID 18 (G): -0.730 ----- -2.714 -2.937 ----- -0.058 RESID 19 (T): -2.815 -0.173 -2.976 -1.971 -2.545 0.015 RESID 20 (V): 2.992 -0.314 -2.936 -2.116 -2.971 -0.248 RESID 21 (V): -0.291 -0.137 -2.886 -4.130 -1.893 -0.183 RESID 22 (R): -2.696 -0.122 -3.028 -2.813 -2.932 0.027 RESID 23 (V): -3.131 0.100 -3.190 -3.931 -2.629 -0.567 RESID 24 (L): 1.546 -0.033 -3.501 -3.192 -1.575 0.892 RESID 25 (P): ----- 0.315 -0.250 -1.029 -2.926 ----- RESID 26 (S): -1.154 0.018 -3.297 -1.432 -3.660 0.265 RESID 27 (S): -2.704 -0.283 -2.497 -1.987 -1.685 0.864 RESID 28 (L): 6.977 0.138 -2.769 -1.154 -2.927 0.015 RESID 29 (E): -4.689 0.086 -3.555 -3.410 -2.292 0.494 RESID 30 (I): 2.708 0.139 -2.792 -2.585 -2.589 -0.354 RESID 31 (F): -0.645 0.037 -3.261 -0.880 -2.174 0.666 RESID 32 (E): -1.287 -1.527 -4.227 -3.308 -2.342 0.112 RESID 33 (E): 1.250 -0.264 -2.558 -2.059 -2.382 0.262 RESID 34 (L): 2.141 0.001 -4.941 -2.287 -1.506 0.820 RESID 35 (Y): -2.175 -0.196 -4.179 -1.440 -1.787 -0.333 RESID 36 (K): -3.648 -0.089 -1.967 -0.961 -2.614 0.372 RESID 37 (Y): -0.114 0.013 -2.052 -2.697 -2.579 -0.042 RESID 38 (A): 1.493 -0.416 -3.252 -2.986 -0.753 0.328 RESID 39 (L): -0.685 -0.592 -3.552 -2.591 -2.196 0.283 RESID 40 (N): -3.199 -0.000 -4.312 -4.553 -1.539 -0.494 RESID 41 (E): 2.087 -0.026 -3.383 -3.642 -1.696 0.099 RESID 42 (N): 2.280 0.101 -2.179 -4.307 -2.566 0.347 RESID 43 (S): 2.517 -0.280 -0.781 -1.474 -3.898 0.343 RESID 44 (N): -1.118 -0.262 -1.389 -1.419 -3.284 -0.297 RESID 45 (D): -0.677 -0.388 -2.335 -2.421 -4.186 0.578 RESID 46 (R): -1.566 -0.096 -2.599 -3.434 -3.391 -0.364 RESID 47 (S): 2.726 -0.331 -1.366 -1.467 -1.969 0.087 RESID 48 (E): -2.361 -0.254 -1.288 -2.268 -3.731 -0.297 RESID 49 (H): 1.524 -0.411 -1.393 -1.832 -2.000 0.442 RESID 50 (H): -3.222 -0.245 -2.010 -3.325 -3.237 -0.552 RESID 51 (K): -3.389 -0.169 -1.479 -2.940 -3.003 -0.478 RESID 52 (K): 4.318 -0.028 -1.814 -2.703 -5.351 1.041 RESID 53 (P): ----- -0.102 -2.735 -2.425 -2.752 ----- RESID 54 (R): -1.163 -0.323 -2.115 -2.261 -3.551 -0.060 RESID 55 (I): -0.200 -0.030 -2.924 -3.922 -2.386 -0.234 RESID 56 (D): -1.726 0.003 -3.306 -2.485 -3.018 -0.490 RESID 57 (D): 3.069 0.083 -1.616 -3.420 -2.718 0.154 RESID 58 (S): -2.628 ----- -2.132 -3.189 -2.940 -0.458 RESID 59 (S): 4.109 ----- -2.049 -3.258 -3.421 0.028 RESID 60 (D): 3.019 -0.164 -1.507 -3.386 -3.318 0.118 RESID 61 (L): 0.388 -0.193 -0.238 -3.774 -2.768 0.103 RESID 62 (L): 1.261 -0.376 -1.671 -1.769 -4.959 0.200 RESID 63 (K): 1.903 -0.241 -1.458 -2.418 -3.711 -0.191 RESID 64 (T): 1.562 -0.095 -2.317 -3.464 -2.403 -0.262 RESID 65 (D): -1.846 ----- -2.318 -1.446 -3.154 0.211 RESID 66 (E): 3.064 -0.381 -4.347 -1.637 -3.807 -0.196 DATA CS_STAT_INFO N RMS: 2.429 ppm Count: 62 Average Difference: -0.156 +/- 2.444 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 64 Average Difference: 0.195 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 2.645 ppm Count: 66 Average Difference: 2.420 +/- 1.075 ppm DATA CS_STAT_INFO CA RMS: 2.745 ppm Count: 67 Average Difference: 2.584 +/- 0.932 ppm DATA CS_STAT_INFO CB RMS: 2.970 ppm Count: 66 Average Difference: 2.847 +/- 0.853 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 62 Average Difference: -0.027 +/- 0.460 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 0 (M): C 173.346 173.346 175.495 -2.149 RESID 0 (M): CA 52.930 52.930 55.027 -2.097 RESID 0 (M): CB 29.966 29.966 33.146 -3.180 RESID 1 (M): N 121.822 121.822 121.129 0.693 RESID 1 (M): HA 4.378 4.378 4.850 -0.472 RESID 1 (M): C 173.585 173.585 176.171 -2.586 RESID 1 (M): CA 52.943 52.943 55.188 -2.245 RESID 1 (M): CB 30.112 30.112 34.581 -4.469 RESID 1 (M): H 8.553 8.553 8.108 0.445 RESID 2 (S): N 117.291 117.291 117.750 -0.459 RESID 2 (S): HA 4.402 4.402 4.727 -0.325 RESID 2 (S): C 171.427 171.427 173.824 -2.397 RESID 2 (S): CA 55.920 55.920 58.510 -2.590 RESID 2 (S): CB 61.033 61.033 63.936 -2.903 RESID 2 (S): H 8.337 8.337 8.478 -0.141 RESID 3 (K): N 121.932 121.932 121.016 0.916 RESID 3 (K): HA 4.282 4.282 4.599 -0.317 RESID 3 (K): C 173.822 173.822 175.286 -1.464 RESID 3 (K): CA 53.556 53.556 56.124 -2.568 RESID 3 (K): CB 30.569 30.569 32.783 -2.214 RESID 3 (K): H 8.216 8.216 8.405 -0.189 RESID 4 (L): N 123.131 123.131 123.498 -0.367 RESID 4 (L): HA 4.310 4.310 4.274 0.036 RESID 4 (L): C 176.226 176.226 175.201 1.025 RESID 4 (L): CA 52.753 52.753 55.200 -2.447 RESID 4 (L): CB 39.626 39.626 41.392 -1.766 RESID 4 (L): H 8.301 8.301 8.061 0.240 RESID 5 (F): N 122.547 122.547 123.237 -0.690 RESID 5 (F): HA 4.313 4.313 4.750 -0.437 RESID 5 (F): CA 56.963 56.963 59.023 -2.061 RESID 5 (F): CB 35.205 35.205 40.536 -5.331 RESID 5 (F): H 8.764 8.764 8.093 0.671 RESID 6 (L): HA 3.079 3.079 3.937 -0.858 RESID 6 (L): C 175.830 175.830 177.634 -1.804 RESID 6 (L): CA 54.075 54.075 56.436 -2.361 RESID 6 (L): CB 38.429 38.429 42.053 -3.624 RESID 7 (D): N 116.164 116.164 117.599 -1.435 RESID 7 (D): HA 4.294 4.294 4.392 -0.098 RESID 7 (D): C 174.240 174.240 177.254 -3.014 RESID 7 (D): CA 53.201 53.201 56.677 -3.476 RESID 7 (D): CB 37.826 37.826 40.931 -3.105 RESID 7 (D): H 7.488 7.488 8.108 -0.620 RESID 8 (E): N 116.711 116.711 116.916 -0.205 RESID 8 (E): HA 4.296 4.296 4.229 0.067 RESID 8 (E): C 173.322 173.322 176.693 -3.371 RESID 8 (E): CA 53.231 53.231 57.127 -3.896 RESID 8 (E): CB 27.333 27.333 30.233 -2.900 RESID 8 (E): H 7.496 7.496 8.384 -0.888 RESID 9 (L): N 117.751 117.751 120.660 -2.909 RESID 9 (L): HA 4.313 4.313 4.265 0.048 RESID 9 (L): C 171.541 171.541 174.944 -3.403 RESID 9 (L): CA 49.264 49.264 53.263 -3.999 RESID 9 (L): CB 38.581 38.581 41.578 -2.997 RESID 9 (L): H 6.803 6.803 7.116 -0.313 RESID 10 (P): HA 4.311 4.311 4.339 -0.028 RESID 10 (P): C 174.746 174.746 176.888 -2.142 RESID 10 (P): CA 60.083 60.083 62.794 -2.711 RESID 10 (P): CB 29.131 29.131 32.280 -3.149 RESID 11 (E): N 125.693 125.693 118.067 7.626 RESID 11 (E): HA 3.854 3.854 4.252 -0.398 RESID 11 (E): C 175.180 175.180 178.770 -3.590 RESID 11 (E): CA 57.035 57.035 58.218 -1.183 RESID 11 (E): CB 26.761 26.761 29.830 -3.069 RESID 11 (E): H 8.777 8.777 8.547 0.230 RESID 12 (S): N 111.734 111.734 115.888 -4.154 RESID 12 (S): HA 3.884 3.884 4.286 -0.402 RESID 12 (S): C 173.687 173.687 176.315 -2.628 RESID 12 (S): CA 58.230 58.230 60.505 -2.276 RESID 12 (S): CB 58.977 58.977 63.069 -4.092 RESID 12 (S): H 8.563 8.563 8.133 0.430 RESID 13 (L): N 122.925 122.925 120.315 2.610 RESID 13 (L): HA 4.081 4.081 4.143 -0.062 RESID 13 (L): C 175.385 175.385 178.355 -2.970 RESID 13 (L): CA 54.057 54.057 57.226 -3.169 RESID 13 (L): CB 39.498 39.498 41.805 -2.307 RESID 13 (L): H 6.828 6.828 7.941 -1.113 RESID 14 (S): N 114.839 114.839 114.541 0.298 RESID 14 (S): HA 3.585 3.585 4.056 -0.471 RESID 14 (S): C 175.435 175.435 177.040 -1.605 RESID 14 (S): CA 58.835 58.835 61.545 -2.710 RESID 14 (S): CB 59.345 59.345 62.739 -3.394 RESID 14 (S): H 8.266 8.266 7.939 0.328 RESID 15 (R): N 121.474 121.474 120.792 0.682 RESID 15 (R): HA 3.897 3.897 4.121 -0.224 RESID 15 (R): C 176.749 176.749 178.552 -1.803 RESID 15 (R): CA 56.827 56.827 58.761 -1.934 RESID 15 (R): CB 27.154 27.154 30.076 -2.922 RESID 15 (R): H 8.385 8.385 7.589 0.796 RESID 16 (K): N 119.494 119.494 120.109 -0.615 RESID 16 (K): HA 3.947 3.947 4.168 -0.221 RESID 16 (K): C 177.319 177.319 179.227 -1.908 RESID 16 (K): CA 57.412 57.412 59.253 -1.841 RESID 16 (K): CB 30.432 30.432 32.451 -2.019 RESID 16 (K): H 7.269 7.269 7.593 -0.324 RESID 17 (I): N 120.972 120.972 119.348 1.624 RESID 17 (I): HA 2.813 2.813 3.730 -0.917 RESID 17 (I): C 175.324 175.324 177.840 -2.516 RESID 17 (I): CA 63.012 63.012 64.812 -1.800 RESID 17 (I): CB 34.710 34.710 37.554 -2.844 RESID 17 (I): H 7.993 7.993 8.692 -0.699 RESID 18 (G): N 106.894 106.894 107.987 -1.093 RESID 18 (G): C 173.161 173.161 175.657 -2.496 RESID 18 (G): CA 44.450 44.450 47.883 -3.433 RESID 18 (G): H 8.259 8.259 7.947 0.312 RESID 19 (T): N 113.696 113.696 115.634 -1.938 RESID 19 (T): HA 3.946 3.946 4.090 -0.144 RESID 19 (T): C 173.081 173.081 176.036 -2.955 RESID 19 (T): CA 62.984 62.984 65.207 -2.223 RESID 19 (T): CB 66.403 66.403 68.758 -2.355 RESID 19 (T): H 7.502 7.502 7.686 -0.184 RESID 20 (V): N 123.120 123.120 119.882 3.238 RESID 20 (V): HA 3.649 3.649 3.857 -0.208 RESID 20 (V): C 174.858 174.858 178.112 -3.254 RESID 20 (V): CA 62.761 62.761 65.879 -3.118 RESID 20 (V): CB 29.222 29.222 31.980 -2.757 RESID 20 (V): H 7.168 7.168 7.292 -0.124 RESID 21 (V): N 119.729 119.729 120.305 -0.576 RESID 21 (V): HA 3.541 3.541 3.789 -0.248 RESID 21 (V): C 174.410 174.410 177.512 -3.102 RESID 21 (V): CA 61.966 61.966 64.707 -2.741 RESID 21 (V): CB 29.360 29.360 30.911 -1.551 RESID 21 (V): H 8.129 8.129 8.560 -0.431 RESID 22 (R): N 116.239 116.239 118.790 -2.551 RESID 22 (R): HA 3.952 3.952 4.059 -0.107 RESID 22 (R): C 174.899 174.899 178.180 -3.281 RESID 22 (R): CA 56.097 56.097 58.969 -2.872 RESID 22 (R): CB 27.473 27.473 30.260 -2.787 RESID 22 (R): H 7.633 7.633 7.591 0.042 RESID 23 (V): N 115.006 115.006 117.167 -2.161 RESID 23 (V): HA 3.995 3.995 3.904 0.091 RESID 23 (V): C 173.187 173.187 176.495 -3.308 RESID 23 (V): CA 61.107 61.107 64.760 -3.652 RESID 23 (V): CB 29.977 29.977 32.760 -2.783 RESID 23 (V): H 6.886 6.886 7.619 -0.733 RESID 24 (L): N 120.940 120.940 119.524 1.416 RESID 24 (L): HA 4.930 4.930 4.852 0.078 RESID 24 (L): C 171.363 171.363 174.866 -3.503 RESID 24 (L): CA 48.752 48.752 51.966 -3.214 RESID 24 (L): CB 40.669 40.669 42.712 -2.042 RESID 24 (L): H 8.338 8.338 7.335 1.003 RESID 25 (P): HA 4.767 4.767 4.496 0.271 RESID 25 (P): C 176.742 176.742 176.797 -0.055 RESID 25 (P): CA 63.453 63.453 64.440 -0.987 RESID 25 (P): CB 29.004 29.004 31.920 -2.916 RESID 26 (S): N 111.726 111.726 111.621 0.105 RESID 26 (S): HA 4.422 4.422 4.337 0.085 RESID 26 (S): C 172.811 172.811 176.413 -3.602 RESID 26 (S): CA 57.331 57.331 59.003 -1.672 RESID 26 (S): CB 59.552 59.552 63.658 -4.106 RESID 26 (S): H 8.279 8.279 8.049 0.230 RESID 27 (S): N 116.503 116.503 119.721 -3.218 RESID 27 (S): HA 4.103 4.103 4.208 -0.105 RESID 27 (S): C 174.324 174.324 176.220 -1.896 RESID 27 (S): CA 58.661 58.661 60.617 -1.956 RESID 27 (S): CB 61.593 61.593 62.961 -1.368 RESID 27 (S): H 8.642 8.642 7.979 0.663 RESID 28 (L): N 126.322 126.322 119.326 6.996 RESID 28 (L): HA 4.281 4.281 4.283 -0.002 RESID 28 (L): C 175.385 175.385 177.985 -2.600 RESID 28 (L): CA 56.992 56.992 57.880 -0.888 RESID 28 (L): CB 38.241 38.241 41.238 -2.997 RESID 28 (L): H 7.634 7.634 7.509 0.125 RESID 29 (E): N 114.812 114.812 119.488 -4.676 RESID 29 (E): HA 4.230 4.230 3.877 0.353 RESID 29 (E): C 175.711 175.711 178.572 -2.861 RESID 29 (E): CA 56.205 56.205 59.688 -3.483 RESID 29 (E): CB 26.903 26.903 29.438 -2.535 RESID 29 (E): H 8.283 8.283 7.704 0.579 RESID 30 (I): N 121.972 121.972 118.853 3.119 RESID 30 (I): HA 3.773 3.773 3.661 0.112 RESID 30 (I): C 175.177 175.177 177.628 -2.451 RESID 30 (I): CA 62.116 62.116 64.691 -2.575 RESID 30 (I): CB 35.018 35.018 37.738 -2.720 RESID 30 (I): H 7.477 7.477 7.342 0.135 RESID 31 (F): N 117.727 117.727 119.095 -1.368 RESID 31 (F): HA 4.208 4.208 4.269 -0.061 RESID 31 (F): C 174.731 174.731 177.876 -3.145 RESID 31 (F): CA 61.035 61.035 60.762 0.273 RESID 31 (F): CB 36.224 36.224 38.231 -2.007 RESID 31 (F): H 8.137 8.137 7.225 0.912 RESID 32 (E): N 118.271 118.271 120.021 -1.750 RESID 32 (E): HA 2.721 2.721 4.455 -1.734 RESID 32 (E): C 174.785 174.785 179.075 -4.290 RESID 32 (E): CA 57.304 57.304 60.355 -3.051 RESID 32 (E): CB 26.997 26.997 29.322 -2.325 RESID 32 (E): H 8.249 8.249 8.785 -0.536 RESID 33 (E): N 119.678 119.678 119.788 -0.110 RESID 33 (E): HA 3.887 3.887 4.062 -0.175 RESID 33 (E): C 176.760 176.760 178.800 -2.040 RESID 33 (E): CA 57.241 57.241 58.827 -1.586 RESID 33 (E): CB 26.806 26.806 29.644 -2.838 RESID 33 (E): H 7.971 7.971 7.661 0.310 RESID 34 (L): N 120.144 120.144 121.658 -1.514 RESID 34 (L): HA 4.280 4.280 4.378 -0.098 RESID 34 (L): C 174.327 174.327 178.433 -4.106 RESID 34 (L): CA 55.502 55.502 58.153 -2.651 RESID 34 (L): CB 39.354 39.354 42.333 -2.979 RESID 34 (L): H 8.278 8.278 7.880 0.398 RESID 35 (Y): N 119.703 119.703 116.269 3.434 RESID 35 (Y): HA 4.070 4.070 4.078 -0.008 RESID 35 (Y): C 173.298 173.298 177.351 -4.053 RESID 35 (Y): CA 59.098 59.098 59.996 -0.898 RESID 35 (Y): CB 36.534 36.534 37.477 -0.944 RESID 35 (Y): H 8.417 8.417 8.238 0.179 RESID 36 (K): N 115.392 115.392 120.443 -5.051 RESID 36 (K): HA 3.621 3.621 3.622 -0.001 RESID 36 (K): C 176.456 176.456 178.795 -2.339 RESID 36 (K): CA 57.011 57.011 59.152 -2.141 RESID 36 (K): CB 29.694 29.694 32.270 -2.576 RESID 36 (K): H 8.441 8.441 7.056 1.385 RESID 37 (Y): N 120.325 120.325 117.309 3.016 RESID 37 (Y): HA 4.078 4.078 4.212 -0.134 RESID 37 (Y): C 175.043 175.043 177.047 -2.004 RESID 37 (Y): CA 58.971 58.971 59.717 -0.746 RESID 37 (Y): CB 35.875 35.875 37.729 -1.854 RESID 37 (Y): H 8.344 8.344 8.114 0.230 RESID 38 (A): N 121.802 121.802 121.484 0.318 RESID 38 (A): HA 3.746 3.746 3.665 0.081 RESID 38 (A): C 175.962 175.962 179.141 -3.179 RESID 38 (A): CA 51.780 51.780 54.414 -2.634 RESID 38 (A): CB 17.381 17.381 17.613 -0.232 RESID 38 (A): H 8.291 8.291 7.273 1.018 RESID 39 (L): N 116.563 116.563 117.658 -1.095 RESID 39 (L): HA 3.820 3.820 3.949 -0.129 RESID 39 (L): C 176.020 176.020 178.673 -2.653 RESID 39 (L): CA 54.011 54.011 57.472 -3.461 RESID 39 (L): CB 39.796 39.796 41.678 -1.882 RESID 39 (L): H 7.865 7.865 7.352 0.513 RESID 40 (N): N 115.561 115.561 117.194 -1.633 RESID 40 (N): HA 4.436 4.436 4.489 -0.053 RESID 40 (N): C 173.390 173.390 177.085 -3.695 RESID 40 (N): CA 51.492 51.492 55.857 -4.365 RESID 40 (N): CB 36.401 36.401 38.083 -1.682 RESID 40 (N): H 7.467 7.467 7.762 -0.295 RESID 41 (E): N 120.609 120.609 117.430 3.179 RESID 41 (E): HA 3.986 3.986 4.153 -0.167 RESID 41 (E): C 174.161 174.161 177.345 -3.184 RESID 41 (E): CA 54.775 54.775 58.441 -3.666 RESID 41 (E): CB 27.094 27.094 29.064 -1.970 RESID 41 (E): H 7.817 7.817 7.780 0.037 RESID 42 (N): N 118.453 118.453 116.738 1.715 RESID 42 (N): HA 4.618 4.618 4.630 -0.012 RESID 42 (N): C 172.912 172.912 175.166 -2.254 RESID 42 (N): CA 50.988 50.988 54.675 -3.687 RESID 42 (N): CB 36.267 36.267 38.867 -2.600 RESID 42 (N): H 8.087 8.087 7.817 0.270 RESID 43 (S): N 115.581 115.581 116.187 -0.606 RESID 43 (S): HA 4.292 4.292 4.541 -0.249 RESID 43 (S): C 172.136 172.136 172.890 -0.754 RESID 43 (S): CA 56.202 56.202 58.695 -2.493 RESID 43 (S): CB 60.909 60.909 63.468 -2.559 RESID 43 (S): H 8.062 8.062 7.404 0.658 RESID 44 (N): N 120.517 120.517 123.709 -3.192 RESID 44 (N): HA 4.617 4.617 4.862 -0.245 RESID 44 (N): C 172.545 172.545 173.201 -0.656 RESID 44 (N): CA 51.174 51.174 53.587 -2.413 RESID 44 (N): CB 36.208 36.208 41.036 -4.828 RESID 44 (N): H 8.329 8.329 8.417 -0.088 RESID 45 (D): N 120.294 120.294 122.394 -2.100 RESID 45 (D): HA 4.500 4.500 4.817 -0.317 RESID 45 (D): C 173.835 173.835 176.198 -2.363 RESID 45 (D): CA 52.030 52.030 53.822 -1.792 RESID 45 (D): CB 38.326 38.326 41.713 -3.387 RESID 45 (D): H 8.220 8.220 8.265 -0.045 RESID 46 (R): N 121.139 121.139 120.662 0.477 RESID 46 (R): HA 4.274 4.274 4.415 -0.141 RESID 46 (R): C 174.032 174.032 176.257 -2.225 RESID 46 (R): CA 53.425 53.425 56.557 -3.132 RESID 46 (R): CB 27.615 27.615 30.917 -3.302 RESID 46 (R): H 8.180 8.180 8.482 -0.302 RESID 47 (S): N 116.289 116.289 117.219 -0.930 RESID 47 (S): HA 4.269 4.269 4.575 -0.306 RESID 47 (S): C 172.337 172.337 173.954 -1.617 RESID 47 (S): CA 56.379 56.379 57.741 -1.362 RESID 47 (S): CB 60.970 60.970 64.097 -3.127 RESID 47 (S): H 8.236 8.236 8.486 -0.250 RESID 48 (E): N 122.019 122.019 121.941 0.078 RESID 48 (E): HA 4.134 4.134 4.434 -0.300 RESID 48 (E): C 174.002 174.002 176.170 -2.168 RESID 48 (E): CA 54.285 54.285 57.014 -2.729 RESID 48 (E): CB 27.192 27.192 30.753 -3.561 RESID 48 (E): H 8.423 8.423 8.791 -0.368 RESID 49 (H): N 119.075 119.075 118.663 0.412 RESID 49 (H): HA 4.486 4.486 4.912 -0.426 RESID 49 (H): C 172.663 172.663 173.427 -0.764 RESID 49 (H): CA 53.775 53.775 56.625 -2.850 RESID 49 (H): CB 27.714 27.714 30.211 -2.497 RESID 49 (H): H 8.117 8.117 8.372 -0.255 RESID 50 (H): N 119.483 119.483 123.280 -3.797 RESID 50 (H): HA 4.538 4.538 4.701 -0.163 RESID 50 (H): C 172.355 172.355 174.115 -1.760 RESID 50 (H): CA 53.433 53.433 56.040 -2.607 RESID 50 (H): CB 27.694 27.694 29.877 -2.183 RESID 50 (H): H 8.068 8.068 8.629 -0.561 RESID 51 (K): N 122.136 122.136 122.126 0.010 RESID 51 (K): HA 4.215 4.215 4.580 -0.365 RESID 51 (K): C 173.474 173.474 175.445 -1.971 RESID 51 (K): CA 53.445 53.445 56.256 -2.811 RESID 51 (K): CB 30.329 30.329 33.266 -2.937 RESID 51 (K): H 8.121 8.121 8.161 -0.040 RESID 52 (K): N 124.022 124.022 124.337 -0.315 RESID 52 (K): HA 4.508 4.508 4.800 -0.292 RESID 52 (K): C 171.685 171.685 174.439 -2.754 RESID 52 (K): CA 51.516 51.516 54.428 -2.912 RESID 52 (K): CB 29.818 29.818 33.191 -3.373 RESID 52 (K): H 8.262 8.262 8.556 -0.294 RESID 53 (P): HA 4.340 4.340 4.663 -0.323 RESID 53 (P): C 173.830 173.830 175.929 -2.099 RESID 53 (P): CA 60.496 60.496 62.488 -1.992 RESID 53 (P): CB 29.444 29.444 32.597 -3.153 RESID 54 (R): N 121.870 121.870 120.882 0.988 RESID 54 (R): HA 4.279 4.279 4.541 -0.262 RESID 54 (R): C 173.560 173.560 175.388 -1.828 RESID 54 (R): CA 53.172 53.172 55.433 -2.261 RESID 54 (R): CB 28.273 28.273 30.942 -2.669 RESID 54 (R): H 8.396 8.396 8.384 0.012 RESID 55 (I): N 122.683 122.683 126.676 -3.993 RESID 55 (I): HA 4.117 4.117 4.419 -0.302 RESID 55 (I): C 173.034 173.034 175.251 -2.217 RESID 55 (I): CA 58.378 58.378 60.316 -1.938 RESID 55 (I): CB 36.113 36.113 36.926 -0.813 RESID 55 (I): H 8.258 8.258 8.640 -0.382 RESID 56 (D): N 123.975 123.975 125.322 -1.347 RESID 56 (D): HA 4.581 4.581 4.610 -0.029 RESID 56 (D): C 172.780 172.780 175.444 -2.664 RESID 56 (D): CA 51.525 51.525 54.403 -2.878 RESID 56 (D): CB 38.460 38.460 42.210 -3.750 RESID 56 (D): H 8.364 8.364 8.879 -0.515 RESID 57 (D): N 121.471 121.471 119.753 1.718 RESID 57 (D): HA 4.563 4.563 4.927 -0.364 RESID 57 (D): C 173.851 173.851 175.509 -1.658 RESID 57 (D): CA 51.586 51.586 53.932 -2.346 RESID 57 (D): CB 38.468 38.468 43.758 -5.290 RESID 57 (D): H 8.393 8.393 8.277 0.116 RESID 58 (S): N 116.207 116.207 115.637 0.570 RESID 58 (S): C 172.389 172.389 173.677 -1.288 RESID 58 (S): CA 56.129 56.129 58.340 -2.211 RESID 58 (S): CB 60.945 60.945 64.222 -3.277 RESID 58 (S): H 8.331 8.331 8.788 -0.457 RESID 59 (S): N 117.805 117.805 116.473 1.332 RESID 59 (S): C 171.778 171.778 173.430 -1.652 RESID 59 (S): CA 56.290 56.290 57.926 -1.636 RESID 59 (S): CB 60.930 60.930 65.516 -4.586 RESID 59 (S): H 8.334 8.334 7.758 0.576 RESID 60 (D): N 122.124 122.124 121.693 0.431 RESID 60 (D): HA 4.512 4.512 4.733 -0.221 RESID 60 (D): C 173.550 173.550 176.840 -3.290 RESID 60 (D): CA 51.916 51.916 54.308 -2.392 RESID 60 (D): CB 38.264 38.264 41.301 -3.037 RESID 60 (D): H 8.278 8.278 8.467 -0.189 RESID 61 (L): N 121.450 121.450 120.456 0.994 RESID 61 (L): HA 4.223 4.223 4.283 -0.060 RESID 61 (L): C 174.603 174.603 176.361 -1.758 RESID 61 (L): CA 52.640 52.640 55.293 -2.653 RESID 61 (L): CB 39.502 39.502 42.443 -2.941 RESID 61 (L): H 7.931 7.931 7.621 0.310 RESID 62 (L): N 122.042 122.042 122.597 -0.555 RESID 62 (L): HA 4.273 4.273 4.437 -0.164 RESID 62 (L): C 174.372 174.372 176.434 -2.062 RESID 62 (L): CA 52.339 52.339 54.411 -2.072 RESID 62 (L): CB 39.426 39.426 42.212 -2.786 RESID 62 (L): H 8.023 8.023 8.546 -0.523 RESID 63 (K): N 122.782 122.782 123.237 -0.455 RESID 63 (K): HA 4.349 4.349 3.963 0.386 RESID 63 (K): C 173.936 173.936 175.938 -2.002 RESID 63 (K): CA 53.305 53.305 57.235 -3.930 RESID 63 (K): CB 30.305 30.305 32.503 -2.198 RESID 63 (K): H 8.145 8.145 8.678 -0.533 RESID 64 (T): N 115.478 115.478 115.339 0.139 RESID 64 (T): HA 4.298 4.298 4.444 -0.146 RESID 64 (T): C 171.473 171.473 174.418 -2.945 RESID 64 (T): CA 58.943 58.943 61.692 -2.749 RESID 64 (T): CB 67.038 67.038 68.285 -1.247 RESID 64 (T): H 8.196 8.196 8.485 -0.289 RESID 65 (D): N 122.013 122.013 121.716 0.297 RESID 65 (D): C 173.191 173.191 176.270 -3.079 RESID 65 (D): CA 51.628 51.628 56.053 -4.425 RESID 65 (D): CB 38.495 38.495 41.637 -3.142 RESID 65 (D): H 8.307 8.307 8.529 -0.222 RESID 66 (E): N 121.260 121.260 118.756 2.504 RESID 66 (E): HA 4.235 4.235 4.591 -0.356 RESID 66 (E): C 172.706 172.706 175.191 -2.485 RESID 66 (E): CA 53.881 53.881 55.836 -1.955 RESID 66 (E): CB 27.731 27.731 31.449 -3.718 RESID 66 (E): H 8.216 8.216 8.157 0.059 N HA C CA CB H RESID 1 (M): 0.693 -0.472 -2.586 -2.245 -4.469 0.445 RESID 2 (S): -0.459 -0.325 -2.397 -2.590 -2.903 -0.141 RESID 3 (K): 0.916 -0.317 -1.464 -2.568 -2.214 -0.189 RESID 4 (L): -0.367 0.036 1.025 -2.447 -1.766 0.240 RESID 5 (F): -0.690 -0.437 ----- -2.061 -5.331 0.671 RESID 6 (L): ----- -0.858 -1.804 -2.361 -3.624 ----- RESID 7 (D): -1.435 -0.098 -3.014 -3.476 -3.105 -0.620 RESID 8 (E): -0.205 0.067 -3.371 -3.896 -2.900 -0.888 RESID 9 (L): -2.909 0.048 -3.403 -3.999 -2.997 -0.313 RESID 10 (P): ----- -0.028 -2.142 -2.711 -3.149 ----- RESID 11 (E): 7.626 -0.398 -3.590 -1.183 -3.069 0.230 RESID 12 (S): -4.154 -0.402 -2.628 -2.276 -4.092 0.430 RESID 13 (L): 2.610 -0.062 -2.970 -3.169 -2.307 -1.113 RESID 14 (S): 0.298 -0.471 -1.605 -2.710 -3.394 0.328 RESID 15 (R): 0.682 -0.224 -1.803 -1.934 -2.922 0.796 RESID 16 (K): -0.615 -0.221 -1.908 -1.841 -2.019 -0.324 RESID 17 (I): 1.624 -0.917 -2.516 -1.800 -2.844 -0.699 RESID 18 (G): -1.093 ----- -2.496 -3.433 ----- 0.312 RESID 19 (T): -1.938 -0.144 -2.955 -2.223 -2.355 -0.184 RESID 20 (V): 3.238 -0.208 -3.254 -3.118 -2.757 -0.124 RESID 21 (V): -0.576 -0.248 -3.102 -2.741 -1.551 -0.431 RESID 22 (R): -2.551 -0.107 -3.281 -2.872 -2.787 0.042 RESID 23 (V): -2.161 0.091 -3.308 -3.652 -2.783 -0.733 RESID 24 (L): 1.416 0.078 -3.503 -3.214 -2.042 1.003 RESID 25 (P): ----- 0.271 -0.055 -0.987 -2.916 ----- RESID 26 (S): 0.105 0.085 -3.602 -1.672 -4.106 0.230 RESID 27 (S): -3.218 -0.105 -1.896 -1.956 -1.368 0.663 RESID 28 (L): 6.996 -0.002 -2.600 -0.888 -2.997 0.125 RESID 29 (E): -4.676 0.353 -2.861 -3.483 -2.535 0.579 RESID 30 (I): 3.119 0.112 -2.451 -2.575 -2.720 0.135 RESID 31 (F): -1.368 -0.061 -3.145 0.273 -2.007 0.912 RESID 32 (E): -1.750 -1.734 -4.290 -3.051 -2.325 -0.536 RESID 33 (E): -0.110 -0.175 -2.040 -1.586 -2.838 0.310 RESID 34 (L): -1.514 -0.098 -4.106 -2.651 -2.979 0.398 RESID 35 (Y): 3.434 -0.008 -4.053 -0.898 -0.944 0.179 RESID 36 (K): -5.051 -0.001 -2.339 -2.141 -2.576 1.385 RESID 37 (Y): 3.016 -0.134 -2.004 -0.746 -1.854 0.230 RESID 38 (A): 0.318 0.081 -3.179 -2.634 -0.232 1.018 RESID 39 (L): -1.095 -0.129 -2.653 -3.461 -1.882 0.513 RESID 40 (N): -1.633 -0.053 -3.695 -4.365 -1.682 -0.295 RESID 41 (E): 3.179 -0.167 -3.184 -3.666 -1.970 0.037 RESID 42 (N): 1.715 -0.012 -2.254 -3.687 -2.600 0.270 RESID 43 (S): -0.606 -0.249 -0.754 -2.493 -2.559 0.658 RESID 44 (N): -3.192 -0.245 -0.656 -2.413 -4.828 -0.088 RESID 45 (D): -2.100 -0.317 -2.363 -1.792 -3.387 -0.045 RESID 46 (R): 0.477 -0.141 -2.225 -3.132 -3.302 -0.302 RESID 47 (S): -0.930 -0.306 -1.617 -1.362 -3.127 -0.250 RESID 48 (E): 0.078 -0.300 -2.168 -2.729 -3.561 -0.368 RESID 49 (H): 0.412 -0.426 -0.764 -2.850 -2.497 -0.255 RESID 50 (H): -3.797 -0.163 -1.760 -2.607 -2.183 -0.561 RESID 51 (K): 0.010 -0.365 -1.971 -2.811 -2.937 -0.040 RESID 52 (K): -0.315 -0.292 -2.754 -2.912 -3.373 -0.294 RESID 53 (P): ----- -0.323 -2.099 -1.992 -3.153 ----- RESID 54 (R): 0.988 -0.262 -1.828 -2.261 -2.669 0.012 RESID 55 (I): -3.993 -0.302 -2.217 -1.938 -0.813 -0.382 RESID 56 (D): -1.347 -0.029 -2.664 -2.878 -3.750 -0.515 RESID 57 (D): 1.718 -0.364 -1.658 -2.346 -5.290 0.116 RESID 58 (S): 0.570 ----- -1.288 -2.211 -3.277 -0.457 RESID 59 (S): 1.332 ----- -1.652 -1.636 -4.586 0.576 RESID 60 (D): 0.431 -0.221 -3.290 -2.392 -3.037 -0.189 RESID 61 (L): 0.994 -0.060 -1.758 -2.653 -2.941 0.310 RESID 62 (L): -0.555 -0.164 -2.062 -2.072 -2.786 -0.523 RESID 63 (K): -0.455 0.386 -2.002 -3.930 -2.198 -0.533 RESID 64 (T): 0.139 -0.146 -2.945 -2.749 -1.247 -0.289 RESID 65 (D): 0.297 ----- -3.079 -4.425 -3.142 -0.222 RESID 66 (E): 2.504 -0.356 -2.485 -1.955 -3.718 0.059 DATA CS_STAT_INFO N RMS: 2.381 ppm Count: 62 Average Difference: 0.096 +/- 2.399 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 64 Average Difference: 0.188 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 2.582 ppm Count: 66 Average Difference: 2.404 +/- 0.947 ppm DATA CS_STAT_INFO CA RMS: 2.648 ppm Count: 67 Average Difference: 2.497 +/- 0.886 ppm DATA CS_STAT_INFO CB RMS: 2.968 ppm Count: 66 Average Difference: 2.810 +/- 0.963 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 62 Average Difference: -0.021 +/- 0.502 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 0 (M): C 173.346 173.346 176.212 -2.866 RESID 0 (M): CA 52.930 52.930 56.148 -3.218 RESID 0 (M): CB 29.966 29.966 34.010 -4.044 RESID 1 (M): N 121.822 121.822 118.414 3.408 RESID 1 (M): HA 4.378 4.378 4.580 -0.202 RESID 1 (M): C 173.585 173.585 175.319 -1.734 RESID 1 (M): CA 52.943 52.943 55.043 -2.100 RESID 1 (M): CB 30.112 30.112 31.546 -1.434 RESID 1 (M): H 8.553 8.553 7.582 0.971 RESID 2 (S): N 117.291 117.291 118.661 -1.370 RESID 2 (S): HA 4.402 4.402 4.556 -0.154 RESID 2 (S): C 171.427 171.427 174.370 -2.943 RESID 2 (S): CA 55.920 55.920 59.409 -3.489 RESID 2 (S): CB 61.033 61.033 64.256 -3.223 RESID 2 (S): H 8.337 8.337 8.014 0.323 RESID 3 (K): N 121.932 121.932 126.055 -4.123 RESID 3 (K): HA 4.282 4.282 4.709 -0.427 RESID 3 (K): C 173.822 173.822 175.448 -1.626 RESID 3 (K): CA 53.556 53.556 55.709 -2.153 RESID 3 (K): CB 30.569 30.569 31.765 -1.196 RESID 3 (K): H 8.216 8.216 8.579 -0.363 RESID 4 (L): N 123.131 123.131 124.263 -1.132 RESID 4 (L): HA 4.310 4.310 4.154 0.156 RESID 4 (L): C 176.226 176.226 175.504 0.722 RESID 4 (L): CA 52.753 52.753 56.004 -3.251 RESID 4 (L): CB 39.626 39.626 41.353 -1.727 RESID 4 (L): H 8.301 8.301 8.586 -0.285 RESID 5 (F): N 122.547 122.547 123.483 -0.936 RESID 5 (F): HA 4.313 4.313 4.693 -0.380 RESID 5 (F): CA 56.963 56.963 59.007 -2.044 RESID 5 (F): CB 35.205 35.205 40.292 -5.087 RESID 5 (F): H 8.764 8.764 7.967 0.797 RESID 6 (L): HA 3.079 3.079 4.207 -1.128 RESID 6 (L): C 175.830 175.830 178.056 -2.226 RESID 6 (L): CA 54.075 54.075 57.475 -3.400 RESID 6 (L): CB 38.429 38.429 41.930 -3.501 RESID 7 (D): N 116.164 116.164 117.605 -1.441 RESID 7 (D): HA 4.294 4.294 4.414 -0.120 RESID 7 (D): C 174.240 174.240 177.360 -3.120 RESID 7 (D): CA 53.201 53.201 56.614 -3.413 RESID 7 (D): CB 37.826 37.826 40.663 -2.837 RESID 7 (D): H 7.488 7.488 8.522 -1.034 RESID 8 (E): N 116.711 116.711 117.296 -0.585 RESID 8 (E): HA 4.296 4.296 4.061 0.235 RESID 8 (E): C 173.322 173.322 177.449 -4.127 RESID 8 (E): CA 53.231 53.231 57.731 -4.500 RESID 8 (E): CB 27.333 27.333 30.042 -2.709 RESID 8 (E): H 7.496 7.496 8.037 -0.541 RESID 9 (L): N 117.751 117.751 117.398 0.353 RESID 9 (L): HA 4.313 4.313 4.240 0.073 RESID 9 (L): C 171.541 171.541 174.992 -3.451 RESID 9 (L): CA 49.264 49.264 53.735 -4.471 RESID 9 (L): CB 38.581 38.581 40.854 -2.273 RESID 9 (L): H 6.803 6.803 7.256 -0.453 RESID 10 (P): HA 4.311 4.311 4.375 -0.064 RESID 10 (P): C 174.746 174.746 178.092 -3.346 RESID 10 (P): CA 60.083 60.083 63.063 -2.980 RESID 10 (P): CB 29.131 29.131 32.495 -3.364 RESID 11 (E): N 125.693 125.693 121.351 4.342 RESID 11 (E): HA 3.854 3.854 3.953 -0.099 RESID 11 (E): C 175.180 175.180 178.611 -3.431 RESID 11 (E): CA 57.035 57.035 60.559 -3.524 RESID 11 (E): CB 26.761 26.761 29.100 -2.339 RESID 11 (E): H 8.777 8.777 8.863 -0.086 RESID 12 (S): N 111.734 111.734 115.654 -3.920 RESID 12 (S): HA 3.884 3.884 4.189 -0.305 RESID 12 (S): C 173.687 173.687 176.434 -2.747 RESID 12 (S): CA 58.230 58.230 60.895 -2.665 RESID 12 (S): CB 58.977 58.977 62.952 -3.975 RESID 12 (S): H 8.563 8.563 8.181 0.382 RESID 13 (L): N 122.925 122.925 121.341 1.584 RESID 13 (L): HA 4.081 4.081 4.248 -0.167 RESID 13 (L): C 175.385 175.385 178.334 -2.949 RESID 13 (L): CA 54.057 54.057 56.299 -2.242 RESID 13 (L): CB 39.498 39.498 41.950 -2.452 RESID 13 (L): H 6.828 6.828 7.804 -0.976 RESID 14 (S): N 114.839 114.839 115.522 -0.683 RESID 14 (S): HA 3.585 3.585 4.102 -0.517 RESID 14 (S): C 175.435 175.435 176.950 -1.515 RESID 14 (S): CA 58.835 58.835 61.809 -2.974 RESID 14 (S): CB 59.345 59.345 62.931 -3.586 RESID 14 (S): H 8.266 8.266 8.074 0.192 RESID 15 (R): N 121.474 121.474 121.229 0.245 RESID 15 (R): HA 3.897 3.897 4.119 -0.222 RESID 15 (R): C 176.749 176.749 178.560 -1.811 RESID 15 (R): CA 56.827 56.827 59.032 -2.205 RESID 15 (R): CB 27.154 27.154 29.964 -2.810 RESID 15 (R): H 8.385 8.385 7.758 0.627 RESID 16 (K): N 119.494 119.494 120.731 -1.237 RESID 16 (K): HA 3.947 3.947 4.282 -0.335 RESID 16 (K): C 177.319 177.319 179.193 -1.874 RESID 16 (K): CA 57.412 57.412 59.392 -1.980 RESID 16 (K): CB 30.432 30.432 32.532 -2.100 RESID 16 (K): H 7.269 7.269 7.578 -0.309 RESID 17 (I): N 120.972 120.972 119.867 1.105 RESID 17 (I): HA 2.813 2.813 3.670 -0.857 RESID 17 (I): C 175.324 175.324 178.022 -2.698 RESID 17 (I): CA 63.012 63.012 65.286 -2.274 RESID 17 (I): CB 34.710 34.710 37.791 -3.081 RESID 17 (I): H 7.993 7.993 8.555 -0.562 RESID 18 (G): N 106.894 106.894 105.870 1.024 RESID 18 (G): C 173.161 173.161 175.290 -2.129 RESID 18 (G): CA 44.450 44.450 47.800 -3.350 RESID 18 (G): H 8.259 8.259 8.272 -0.013 RESID 19 (T): N 113.696 113.696 114.493 -0.797 RESID 19 (T): HA 3.946 3.946 4.180 -0.234 RESID 19 (T): C 173.081 173.081 175.758 -2.677 RESID 19 (T): CA 62.984 62.984 64.322 -1.338 RESID 19 (T): CB 66.403 66.403 68.386 -1.983 RESID 19 (T): H 7.502 7.502 7.206 0.296 RESID 20 (V): N 123.120 123.120 120.429 2.691 RESID 20 (V): HA 3.649 3.649 3.889 -0.240 RESID 20 (V): C 174.858 174.858 177.763 -2.905 RESID 20 (V): CA 62.761 62.761 65.450 -2.688 RESID 20 (V): CB 29.222 29.222 31.851 -2.629 RESID 20 (V): H 7.168 7.168 7.525 -0.357 RESID 21 (V): N 119.729 119.729 120.736 -1.007 RESID 21 (V): HA 3.541 3.541 3.673 -0.132 RESID 21 (V): C 174.410 174.410 178.255 -3.845 RESID 21 (V): CA 61.966 61.966 66.330 -4.364 RESID 21 (V): CB 29.360 29.360 31.399 -2.039 RESID 21 (V): H 8.129 8.129 7.789 0.340 RESID 22 (R): N 116.239 116.239 119.118 -2.879 RESID 22 (R): HA 3.952 3.952 4.028 -0.076 RESID 22 (R): C 174.899 174.899 177.384 -2.485 RESID 22 (R): CA 56.097 56.097 58.918 -2.821 RESID 22 (R): CB 27.473 27.473 29.980 -2.507 RESID 22 (R): H 7.633 7.633 8.024 -0.391 RESID 23 (V): N 115.006 115.006 117.277 -2.271 RESID 23 (V): HA 3.995 3.995 3.908 0.087 RESID 23 (V): C 173.187 173.187 176.398 -3.211 RESID 23 (V): CA 61.107 61.107 64.772 -3.665 RESID 23 (V): CB 29.977 29.977 32.764 -2.787 RESID 23 (V): H 6.886 6.886 7.875 -0.989 RESID 24 (L): N 120.940 120.940 119.792 1.148 RESID 24 (L): HA 4.930 4.930 4.841 0.089 RESID 24 (L): C 171.363 171.363 175.078 -3.715 RESID 24 (L): CA 48.752 48.752 52.591 -3.839 RESID 24 (L): CB 40.669 40.669 43.675 -3.006 RESID 24 (L): H 8.338 8.338 7.492 0.846 RESID 25 (P): HA 4.767 4.767 4.398 0.369 RESID 25 (P): C 176.742 176.742 177.237 -0.495 RESID 25 (P): CA 63.453 63.453 64.932 -1.479 RESID 25 (P): CB 29.004 29.004 31.926 -2.922 RESID 26 (S): N 111.726 111.726 113.117 -1.391 RESID 26 (S): HA 4.422 4.422 4.341 0.081 RESID 26 (S): C 172.811 172.811 175.784 -2.973 RESID 26 (S): CA 57.331 57.331 59.571 -2.240 RESID 26 (S): CB 59.552 59.552 62.890 -3.338 RESID 26 (S): H 8.279 8.279 8.090 0.189 RESID 27 (S): N 116.503 116.503 118.370 -1.867 RESID 27 (S): HA 4.103 4.103 4.089 0.014 RESID 27 (S): C 174.324 174.324 176.320 -1.996 RESID 27 (S): CA 58.661 58.661 60.400 -1.738 RESID 27 (S): CB 61.593 61.593 63.038 -1.445 RESID 27 (S): H 8.642 8.642 7.915 0.727 RESID 28 (L): N 126.322 126.322 122.541 3.781 RESID 28 (L): HA 4.281 4.281 4.101 0.180 RESID 28 (L): C 175.385 175.385 177.400 -2.015 RESID 28 (L): CA 56.992 56.992 57.827 -0.835 RESID 28 (L): CB 38.241 38.241 41.923 -3.682 RESID 28 (L): H 7.634 7.634 7.706 -0.072 RESID 29 (E): N 114.812 114.812 119.441 -4.629 RESID 29 (E): HA 4.230 4.230 4.167 0.063 RESID 29 (E): C 175.711 175.711 178.923 -3.212 RESID 29 (E): CA 56.205 56.205 59.302 -3.097 RESID 29 (E): CB 26.903 26.903 29.406 -2.503 RESID 29 (E): H 8.283 8.283 7.498 0.785 RESID 30 (I): N 121.972 121.972 118.991 2.981 RESID 30 (I): HA 3.773 3.773 3.726 0.047 RESID 30 (I): C 175.177 175.177 177.954 -2.777 RESID 30 (I): CA 62.116 62.116 64.673 -2.557 RESID 30 (I): CB 35.018 35.018 37.979 -2.961 RESID 30 (I): H 7.477 7.477 7.876 -0.399 RESID 31 (F): N 117.727 117.727 118.902 -1.175 RESID 31 (F): HA 4.208 4.208 4.214 -0.006 RESID 31 (F): C 174.731 174.731 178.024 -3.293 RESID 31 (F): CA 61.035 61.035 60.306 0.729 RESID 31 (F): CB 36.224 36.224 37.782 -1.558 RESID 31 (F): H 8.137 8.137 7.109 1.028 RESID 32 (E): N 118.271 118.271 118.841 -0.570 RESID 32 (E): HA 2.721 2.721 4.709 -1.988 RESID 32 (E): C 174.785 174.785 178.971 -4.186 RESID 32 (E): CA 57.304 57.304 60.057 -2.753 RESID 32 (E): CB 26.997 26.997 29.281 -2.284 RESID 32 (E): H 8.249 8.249 9.012 -0.763 RESID 33 (E): N 119.678 119.678 120.066 -0.388 RESID 33 (E): HA 3.887 3.887 4.071 -0.184 RESID 33 (E): C 176.760 176.760 178.788 -2.028 RESID 33 (E): CA 57.241 57.241 58.069 -0.828 RESID 33 (E): CB 26.806 26.806 29.946 -3.140 RESID 33 (E): H 7.971 7.971 7.641 0.330 RESID 34 (L): N 120.144 120.144 121.516 -1.372 RESID 34 (L): HA 4.280 4.280 4.038 0.242 RESID 34 (L): C 174.327 174.327 178.707 -4.380 RESID 34 (L): CA 55.502 55.502 57.940 -2.438 RESID 34 (L): CB 39.354 39.354 42.235 -2.881 RESID 34 (L): H 8.278 8.278 7.920 0.358 RESID 35 (Y): N 119.703 119.703 117.441 2.262 RESID 35 (Y): HA 4.070 4.070 4.178 -0.108 RESID 35 (Y): C 173.298 173.298 177.697 -4.399 RESID 35 (Y): CA 59.098 59.098 60.520 -1.422 RESID 35 (Y): CB 36.534 36.534 37.570 -1.036 RESID 35 (Y): H 8.417 8.417 8.412 0.005 RESID 36 (K): N 115.392 115.392 119.116 -3.724 RESID 36 (K): HA 3.621 3.621 3.620 0.001 RESID 36 (K): C 176.456 176.456 178.696 -2.240 RESID 36 (K): CA 57.011 57.011 58.985 -1.974 RESID 36 (K): CB 29.694 29.694 31.731 -2.037 RESID 36 (K): H 8.441 8.441 6.918 1.523 RESID 37 (Y): N 120.325 120.325 120.271 0.054 RESID 37 (Y): HA 4.078 4.078 4.079 -0.001 RESID 37 (Y): C 175.043 175.043 177.019 -1.976 RESID 37 (Y): CA 58.971 58.971 61.400 -2.429 RESID 37 (Y): CB 35.875 35.875 38.397 -2.522 RESID 37 (Y): H 8.344 8.344 7.679 0.665 RESID 38 (A): N 121.802 121.802 120.852 0.950 RESID 38 (A): HA 3.746 3.746 4.147 -0.401 RESID 38 (A): C 175.962 175.962 179.585 -3.623 RESID 38 (A): CA 51.780 51.780 54.657 -2.877 RESID 38 (A): CB 17.381 17.381 18.398 -1.016 RESID 38 (A): H 8.291 8.291 7.927 0.364 RESID 39 (L): N 116.563 116.563 117.171 -0.608 RESID 39 (L): HA 3.820 3.820 4.058 -0.238 RESID 39 (L): C 176.020 176.020 178.251 -2.231 RESID 39 (L): CA 54.011 54.011 56.973 -2.962 RESID 39 (L): CB 39.796 39.796 41.712 -1.916 RESID 39 (L): H 7.865 7.865 7.671 0.194 RESID 40 (N): N 115.561 115.561 117.518 -1.957 RESID 40 (N): HA 4.436 4.436 4.488 -0.052 RESID 40 (N): C 173.390 173.390 177.577 -4.187 RESID 40 (N): CA 51.492 51.492 55.328 -3.837 RESID 40 (N): CB 36.401 36.401 38.706 -2.305 RESID 40 (N): H 7.467 7.467 7.667 -0.200 RESID 41 (E): N 120.609 120.609 118.923 1.686 RESID 41 (E): HA 3.986 3.986 3.971 0.015 RESID 41 (E): C 174.161 174.161 177.535 -3.374 RESID 41 (E): CA 54.775 54.775 58.593 -3.817 RESID 41 (E): CB 27.094 27.094 28.854 -1.760 RESID 41 (E): H 7.817 7.817 7.576 0.241 RESID 42 (N): N 118.453 118.453 117.056 1.397 RESID 42 (N): HA 4.618 4.618 4.526 0.092 RESID 42 (N): C 172.912 172.912 175.673 -2.761 RESID 42 (N): CA 50.988 50.988 54.740 -3.752 RESID 42 (N): CB 36.267 36.267 38.921 -2.654 RESID 42 (N): H 8.087 8.087 7.835 0.253 RESID 43 (S): N 115.581 115.581 114.820 0.761 RESID 43 (S): HA 4.292 4.292 4.387 -0.095 RESID 43 (S): C 172.136 172.136 173.108 -0.972 RESID 43 (S): CA 56.202 56.202 58.874 -2.672 RESID 43 (S): CB 60.909 60.909 63.903 -2.994 RESID 43 (S): H 8.062 8.062 7.620 0.442 RESID 44 (N): N 120.517 120.517 118.200 2.317 RESID 44 (N): HA 4.617 4.617 4.684 -0.067 RESID 44 (N): C 172.545 172.545 174.327 -1.782 RESID 44 (N): CA 51.174 51.174 52.807 -1.633 RESID 44 (N): CB 36.208 36.208 38.730 -2.522 RESID 44 (N): H 8.329 8.329 8.283 0.046 RESID 45 (D): N 120.294 120.294 121.333 -1.039 RESID 45 (D): HA 4.500 4.500 4.820 -0.320 RESID 45 (D): C 173.835 173.835 175.161 -1.326 RESID 45 (D): CA 52.030 52.030 54.094 -2.064 RESID 45 (D): CB 38.326 38.326 42.078 -3.752 RESID 45 (D): H 8.220 8.220 8.410 -0.190 RESID 46 (R): N 121.139 121.139 122.834 -1.695 RESID 46 (R): HA 4.274 4.274 4.429 -0.155 RESID 46 (R): C 174.032 174.032 174.750 -0.718 RESID 46 (R): CA 53.425 53.425 55.415 -1.990 RESID 46 (R): CB 27.615 27.615 32.386 -4.771 RESID 46 (R): H 8.180 8.180 8.149 0.031 RESID 47 (S): N 116.289 116.289 115.014 1.275 RESID 47 (S): HA 4.269 4.269 4.256 0.013 RESID 47 (S): C 172.337 172.337 174.489 -2.152 RESID 47 (S): CA 56.379 56.379 58.901 -2.522 RESID 47 (S): CB 60.970 60.970 62.402 -1.432 RESID 47 (S): H 8.236 8.236 8.668 -0.432 RESID 48 (E): N 122.019 122.019 122.396 -0.377 RESID 48 (E): HA 4.134 4.134 4.414 -0.280 RESID 48 (E): C 174.002 174.002 176.488 -2.486 RESID 48 (E): CA 54.285 54.285 56.807 -2.522 RESID 48 (E): CB 27.192 27.192 30.962 -3.770 RESID 48 (E): H 8.423 8.423 8.542 -0.119 RESID 49 (H): N 119.075 119.075 116.110 2.965 RESID 49 (H): HA 4.486 4.486 4.802 -0.316 RESID 49 (H): C 172.663 172.663 174.778 -2.115 RESID 49 (H): CA 53.775 53.775 55.177 -1.402 RESID 49 (H): CB 27.714 27.714 29.913 -2.200 RESID 49 (H): H 8.117 8.117 7.773 0.344 RESID 50 (H): N 119.483 119.483 119.164 0.319 RESID 50 (H): HA 4.538 4.538 4.483 0.055 RESID 50 (H): C 172.355 172.355 175.062 -2.707 RESID 50 (H): CA 53.433 53.433 55.502 -2.069 RESID 50 (H): CB 27.694 27.694 30.832 -3.138 RESID 50 (H): H 8.068 8.068 8.552 -0.484 RESID 51 (K): N 122.136 122.136 120.175 1.961 RESID 51 (K): HA 4.215 4.215 4.305 -0.090 RESID 51 (K): C 173.474 173.474 176.107 -2.633 RESID 51 (K): CA 53.445 53.445 56.338 -2.893 RESID 51 (K): CB 30.329 30.329 31.970 -1.641 RESID 51 (K): H 8.121 8.121 7.932 0.189 RESID 52 (K): N 124.022 124.022 125.586 -1.564 RESID 52 (K): HA 4.508 4.508 4.703 -0.195 RESID 52 (K): C 171.685 171.685 174.426 -2.741 RESID 52 (K): CA 51.516 51.516 54.142 -2.626 RESID 52 (K): CB 29.818 29.818 33.487 -3.669 RESID 52 (K): H 8.262 8.262 8.553 -0.291 RESID 53 (P): HA 4.340 4.340 4.371 -0.031 RESID 53 (P): C 173.830 173.830 177.211 -3.381 RESID 53 (P): CA 60.496 60.496 63.037 -2.541 RESID 53 (P): CB 29.444 29.444 32.394 -2.950 RESID 54 (R): N 121.870 121.870 123.525 -1.655 RESID 54 (R): HA 4.279 4.279 4.421 -0.142 RESID 54 (R): C 173.560 173.560 175.106 -1.546 RESID 54 (R): CA 53.172 53.172 56.020 -2.848 RESID 54 (R): CB 28.273 28.273 28.870 -0.597 RESID 54 (R): H 8.396 8.396 8.684 -0.288 RESID 55 (I): N 122.683 122.683 122.767 -0.084 RESID 55 (I): HA 4.117 4.117 4.229 -0.112 RESID 55 (I): C 173.034 173.034 175.489 -2.455 RESID 55 (I): CA 58.378 58.378 60.352 -1.974 RESID 55 (I): CB 36.113 36.113 40.252 -4.139 RESID 55 (I): H 8.258 8.258 7.746 0.512 RESID 56 (D): N 123.975 123.975 126.893 -2.918 RESID 56 (D): HA 4.581 4.581 4.653 -0.072 RESID 56 (D): C 172.780 172.780 175.896 -3.116 RESID 56 (D): CA 51.525 51.525 54.194 -2.669 RESID 56 (D): CB 38.460 38.460 41.380 -2.920 RESID 56 (D): H 8.364 8.364 8.415 -0.051 RESID 57 (D): N 121.471 121.471 121.413 0.058 RESID 57 (D): HA 4.563 4.563 4.725 -0.162 RESID 57 (D): C 173.851 173.851 175.630 -1.779 RESID 57 (D): CA 51.586 51.586 54.341 -2.755 RESID 57 (D): CB 38.468 38.468 41.804 -3.336 RESID 57 (D): H 8.393 8.393 7.989 0.404 RESID 58 (S): N 116.207 116.207 117.798 -1.591 RESID 58 (S): C 172.389 172.389 175.871 -3.482 RESID 58 (S): CA 56.129 56.129 59.091 -2.962 RESID 58 (S): CB 60.945 60.945 63.741 -2.796 RESID 58 (S): H 8.331 8.331 8.403 -0.072 RESID 59 (S): N 117.805 117.805 115.657 2.148 RESID 59 (S): C 171.778 171.778 174.748 -2.970 RESID 59 (S): CA 56.290 56.290 61.291 -5.001 RESID 59 (S): CB 60.930 60.930 62.928 -1.998 RESID 59 (S): H 8.334 8.334 8.753 -0.419 RESID 60 (D): N 122.124 122.124 118.434 3.690 RESID 60 (D): HA 4.512 4.512 4.186 0.326 RESID 60 (D): C 173.550 173.550 177.462 -3.912 RESID 60 (D): CA 51.916 51.916 56.903 -4.987 RESID 60 (D): CB 38.264 38.264 39.982 -1.718 RESID 60 (D): H 8.278 8.278 8.602 -0.324 RESID 61 (L): N 121.450 121.450 116.675 4.775 RESID 61 (L): HA 4.223 4.223 3.808 0.415 RESID 61 (L): C 174.603 174.603 177.349 -2.746 RESID 61 (L): CA 52.640 52.640 57.314 -4.674 RESID 61 (L): CB 39.502 39.502 40.687 -1.185 RESID 61 (L): H 7.931 7.931 8.190 -0.259 RESID 62 (L): N 122.042 122.042 121.358 0.684 RESID 62 (L): HA 4.273 4.273 4.235 0.038 RESID 62 (L): C 174.372 174.372 177.300 -2.928 RESID 62 (L): CA 52.339 52.339 56.409 -4.070 RESID 62 (L): CB 39.426 39.426 42.626 -3.200 RESID 62 (L): H 8.023 8.023 7.788 0.234 RESID 63 (K): N 122.782 122.782 121.875 0.907 RESID 63 (K): HA 4.349 4.349 4.714 -0.365 RESID 63 (K): C 173.936 173.936 175.649 -1.713 RESID 63 (K): CA 53.305 53.305 55.734 -2.429 RESID 63 (K): CB 30.305 30.305 34.219 -3.914 RESID 63 (K): H 8.145 8.145 8.677 -0.532 RESID 64 (T): N 115.478 115.478 114.251 1.227 RESID 64 (T): HA 4.298 4.298 4.598 -0.300 RESID 64 (T): C 171.473 171.473 173.293 -1.820 RESID 64 (T): CA 58.943 58.943 61.573 -2.630 RESID 64 (T): CB 67.038 67.038 69.736 -2.698 RESID 64 (T): H 8.196 8.196 7.998 0.198 RESID 65 (D): N 122.013 122.013 123.619 -1.606 RESID 65 (D): C 173.191 173.191 176.196 -3.005 RESID 65 (D): CA 51.628 51.628 54.694 -3.067 RESID 65 (D): CB 38.495 38.495 41.962 -3.467 RESID 65 (D): H 8.307 8.307 8.619 -0.312 RESID 66 (E): N 121.260 121.260 120.811 0.449 RESID 66 (E): HA 4.235 4.235 4.584 -0.349 RESID 66 (E): C 172.706 172.706 176.626 -3.920 RESID 66 (E): CA 53.881 53.881 55.773 -1.892 RESID 66 (E): CB 27.731 27.731 31.507 -3.776 RESID 66 (E): H 8.216 8.216 8.131 0.085 N HA C CA CB H RESID 1 (M): 3.408 -0.202 -1.734 -2.100 -1.434 0.971 RESID 2 (S): -1.370 -0.154 -2.943 -3.489 -3.223 0.323 RESID 3 (K): -4.123 -0.427 -1.626 -2.153 -1.196 -0.363 RESID 4 (L): -1.132 0.156 0.722 -3.251 -1.727 -0.285 RESID 5 (F): -0.936 -0.380 ----- -2.044 -5.087 0.797 RESID 6 (L): ----- -1.128 -2.226 -3.400 -3.501 ----- RESID 7 (D): -1.441 -0.120 -3.120 -3.413 -2.837 -1.034 RESID 8 (E): -0.585 0.235 -4.127 -4.500 -2.709 -0.541 RESID 9 (L): 0.353 0.073 -3.451 -4.471 -2.273 -0.453 RESID 10 (P): ----- -0.064 -3.346 -2.980 -3.364 ----- RESID 11 (E): 4.342 -0.099 -3.431 -3.524 -2.339 -0.086 RESID 12 (S): -3.920 -0.305 -2.747 -2.665 -3.975 0.382 RESID 13 (L): 1.584 -0.167 -2.949 -2.242 -2.452 -0.976 RESID 14 (S): -0.683 -0.517 -1.515 -2.974 -3.586 0.192 RESID 15 (R): 0.245 -0.222 -1.811 -2.205 -2.810 0.627 RESID 16 (K): -1.237 -0.335 -1.874 -1.980 -2.100 -0.309 RESID 17 (I): 1.105 -0.857 -2.698 -2.274 -3.081 -0.562 RESID 18 (G): 1.024 ----- -2.129 -3.350 ----- -0.013 RESID 19 (T): -0.797 -0.234 -2.677 -1.338 -1.983 0.296 RESID 20 (V): 2.691 -0.240 -2.905 -2.688 -2.629 -0.357 RESID 21 (V): -1.007 -0.132 -3.845 -4.364 -2.039 0.340 RESID 22 (R): -2.879 -0.076 -2.485 -2.821 -2.507 -0.391 RESID 23 (V): -2.271 0.087 -3.211 -3.665 -2.787 -0.989 RESID 24 (L): 1.148 0.089 -3.715 -3.839 -3.006 0.846 RESID 25 (P): ----- 0.369 -0.495 -1.479 -2.922 ----- RESID 26 (S): -1.391 0.081 -2.973 -2.240 -3.338 0.189 RESID 27 (S): -1.867 0.014 -1.996 -1.738 -1.445 0.727 RESID 28 (L): 3.781 0.180 -2.015 -0.835 -3.682 -0.072 RESID 29 (E): -4.629 0.063 -3.212 -3.097 -2.503 0.785 RESID 30 (I): 2.981 0.047 -2.777 -2.557 -2.961 -0.399 RESID 31 (F): -1.175 -0.006 -3.293 0.729 -1.558 1.028 RESID 32 (E): -0.570 -1.988 -4.186 -2.753 -2.284 -0.763 RESID 33 (E): -0.388 -0.184 -2.028 -0.828 -3.140 0.330 RESID 34 (L): -1.372 0.242 -4.380 -2.438 -2.881 0.358 RESID 35 (Y): 2.262 -0.108 -4.399 -1.422 -1.036 0.005 RESID 36 (K): -3.724 0.001 -2.240 -1.974 -2.037 1.523 RESID 37 (Y): 0.054 -0.001 -1.976 -2.429 -2.522 0.665 RESID 38 (A): 0.950 -0.401 -3.623 -2.877 -1.016 0.364 RESID 39 (L): -0.608 -0.238 -2.231 -2.962 -1.916 0.194 RESID 40 (N): -1.957 -0.052 -4.187 -3.837 -2.305 -0.200 RESID 41 (E): 1.686 0.015 -3.374 -3.817 -1.760 0.241 RESID 42 (N): 1.397 0.092 -2.761 -3.752 -2.654 0.253 RESID 43 (S): 0.761 -0.095 -0.972 -2.672 -2.994 0.442 RESID 44 (N): 2.317 -0.067 -1.782 -1.633 -2.522 0.046 RESID 45 (D): -1.039 -0.320 -1.326 -2.064 -3.752 -0.190 RESID 46 (R): -1.695 -0.155 -0.718 -1.990 -4.771 0.031 RESID 47 (S): 1.275 0.013 -2.152 -2.522 -1.432 -0.432 RESID 48 (E): -0.377 -0.280 -2.486 -2.522 -3.770 -0.119 RESID 49 (H): 2.965 -0.316 -2.115 -1.402 -2.200 0.344 RESID 50 (H): 0.319 0.055 -2.707 -2.069 -3.138 -0.484 RESID 51 (K): 1.961 -0.090 -2.633 -2.893 -1.641 0.189 RESID 52 (K): -1.564 -0.195 -2.741 -2.626 -3.669 -0.291 RESID 53 (P): ----- -0.031 -3.381 -2.541 -2.950 ----- RESID 54 (R): -1.655 -0.142 -1.546 -2.848 -0.597 -0.288 RESID 55 (I): -0.084 -0.112 -2.455 -1.974 -4.139 0.512 RESID 56 (D): -2.918 -0.072 -3.116 -2.669 -2.920 -0.051 RESID 57 (D): 0.058 -0.162 -1.779 -2.755 -3.336 0.404 RESID 58 (S): -1.591 ----- -3.482 -2.962 -2.796 -0.072 RESID 59 (S): 2.148 ----- -2.970 -5.001 -1.998 -0.419 RESID 60 (D): 3.690 0.326 -3.912 -4.987 -1.718 -0.324 RESID 61 (L): 4.775 0.415 -2.746 -4.674 -1.185 -0.259 RESID 62 (L): 0.684 0.038 -2.928 -4.070 -3.200 0.234 RESID 63 (K): 0.907 -0.365 -1.713 -2.429 -3.914 -0.532 RESID 64 (T): 1.227 -0.300 -1.820 -2.630 -2.698 0.198 RESID 65 (D): -1.606 ----- -3.005 -3.067 -3.467 -0.312 RESID 66 (E): 0.449 -0.349 -3.920 -1.892 -3.776 0.085 DATA CS_STAT_INFO N RMS: 2.086 ppm Count: 62 Average Difference: 0.001 +/- 2.103 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 64 Average Difference: 0.144 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 2.797 ppm Count: 66 Average Difference: 2.625 +/- 0.973 ppm DATA CS_STAT_INFO CA RMS: 2.901 ppm Count: 67 Average Difference: 2.719 +/- 1.019 ppm DATA CS_STAT_INFO CB RMS: 2.838 ppm Count: 66 Average Difference: 2.685 +/- 0.925 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 62 Average Difference: -0.038 +/- 0.513 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 0 (M): C 173.346 173.346 174.747 -1.401 RESID 0 (M): CA 52.930 52.930 54.925 -1.995 RESID 0 (M): CB 29.966 29.966 34.416 -4.450 RESID 1 (M): N 121.822 121.822 120.421 1.401 RESID 1 (M): HA 4.378 4.378 4.672 -0.294 RESID 1 (M): C 173.585 173.585 175.901 -2.316 RESID 1 (M): CA 52.943 52.943 55.411 -2.468 RESID 1 (M): CB 30.112 30.112 35.910 -5.798 RESID 1 (M): H 8.553 8.553 8.433 0.120 RESID 2 (S): N 117.291 117.291 118.204 -0.913 RESID 2 (S): HA 4.402 4.402 4.668 -0.266 RESID 2 (S): C 171.427 171.427 173.751 -2.324 RESID 2 (S): CA 55.920 55.920 58.404 -2.484 RESID 2 (S): CB 61.033 61.033 62.893 -1.860 RESID 2 (S): H 8.337 8.337 8.630 -0.293 RESID 3 (K): N 121.932 121.932 126.793 -4.861 RESID 3 (K): HA 4.282 4.282 4.725 -0.443 RESID 3 (K): C 173.822 173.822 175.300 -1.478 RESID 3 (K): CA 53.556 53.556 55.783 -2.227 RESID 3 (K): CB 30.569 30.569 32.781 -2.212 RESID 3 (K): H 8.216 8.216 8.278 -0.062 RESID 4 (L): N 123.131 123.131 122.323 0.808 RESID 4 (L): HA 4.310 4.310 4.466 -0.156 RESID 4 (L): C 176.226 176.226 176.372 -0.146 RESID 4 (L): CA 52.753 52.753 54.913 -2.160 RESID 4 (L): CB 39.626 39.626 41.950 -2.324 RESID 4 (L): H 8.301 8.301 8.714 -0.413 RESID 5 (F): N 122.547 122.547 115.778 6.769 RESID 5 (F): HA 4.313 4.313 4.890 -0.577 RESID 5 (F): CA 56.963 56.963 58.142 -1.179 RESID 5 (F): CB 35.205 35.205 38.042 -2.837 RESID 5 (F): H 8.764 8.764 7.485 1.279 RESID 6 (L): HA 3.079 3.079 4.016 -0.937 RESID 6 (L): C 175.830 175.830 178.049 -2.219 RESID 6 (L): CA 54.075 54.075 57.119 -3.044 RESID 6 (L): CB 38.429 38.429 41.400 -2.971 RESID 7 (D): N 116.164 116.164 116.954 -0.790 RESID 7 (D): HA 4.294 4.294 4.388 -0.094 RESID 7 (D): C 174.240 174.240 176.619 -2.379 RESID 7 (D): CA 53.201 53.201 56.563 -3.362 RESID 7 (D): CB 37.826 37.826 40.743 -2.917 RESID 7 (D): H 7.488 7.488 7.967 -0.479 RESID 8 (E): N 116.711 116.711 118.709 -1.998 RESID 8 (E): HA 4.296 4.296 4.394 -0.098 RESID 8 (E): C 173.322 173.322 175.458 -2.136 RESID 8 (E): CA 53.231 53.231 55.916 -2.685 RESID 8 (E): CB 27.333 27.333 29.410 -2.077 RESID 8 (E): H 7.496 7.496 7.769 -0.273 RESID 9 (L): N 117.751 117.751 120.470 -2.719 RESID 9 (L): HA 4.313 4.313 4.735 -0.422 RESID 9 (L): C 171.541 171.541 174.445 -2.904 RESID 9 (L): CA 49.264 49.264 51.566 -2.302 RESID 9 (L): CB 38.581 38.581 44.243 -5.662 RESID 9 (L): H 6.803 6.803 7.400 -0.597 RESID 10 (P): HA 4.311 4.311 4.435 -0.124 RESID 10 (P): C 174.746 174.746 176.939 -2.193 RESID 10 (P): CA 60.083 60.083 62.980 -2.897 RESID 10 (P): CB 29.131 29.131 32.625 -3.494 RESID 11 (E): N 125.693 125.693 120.497 5.196 RESID 11 (E): HA 3.854 3.854 4.074 -0.220 RESID 11 (E): C 175.180 175.180 178.704 -3.524 RESID 11 (E): CA 57.035 57.035 58.901 -1.866 RESID 11 (E): CB 26.761 26.761 29.773 -3.011 RESID 11 (E): H 8.777 8.777 8.835 -0.058 RESID 12 (S): N 111.734 111.734 115.811 -4.077 RESID 12 (S): HA 3.884 3.884 4.242 -0.358 RESID 12 (S): C 173.687 173.687 176.372 -2.685 RESID 12 (S): CA 58.230 58.230 61.147 -2.917 RESID 12 (S): CB 58.977 58.977 62.919 -3.942 RESID 12 (S): H 8.563 8.563 8.168 0.395 RESID 13 (L): N 122.925 122.925 120.755 2.170 RESID 13 (L): HA 4.081 4.081 4.067 0.014 RESID 13 (L): C 175.385 175.385 178.334 -2.949 RESID 13 (L): CA 54.057 54.057 57.251 -3.194 RESID 13 (L): CB 39.498 39.498 41.983 -2.485 RESID 13 (L): H 6.828 6.828 8.067 -1.239 RESID 14 (S): N 114.839 114.839 115.157 -0.318 RESID 14 (S): HA 3.585 3.585 4.036 -0.451 RESID 14 (S): C 175.435 175.435 176.926 -1.491 RESID 14 (S): CA 58.835 58.835 61.590 -2.755 RESID 14 (S): CB 59.345 59.345 62.706 -3.361 RESID 14 (S): H 8.266 8.266 7.812 0.454 RESID 15 (R): N 121.474 121.474 120.884 0.590 RESID 15 (R): HA 3.897 3.897 4.098 -0.201 RESID 15 (R): C 176.749 176.749 178.544 -1.795 RESID 15 (R): CA 56.827 56.827 59.431 -2.604 RESID 15 (R): CB 27.154 27.154 30.169 -3.015 RESID 15 (R): H 8.385 8.385 7.707 0.678 RESID 16 (K): N 119.494 119.494 119.820 -0.326 RESID 16 (K): HA 3.947 3.947 4.144 -0.197 RESID 16 (K): C 177.319 177.319 179.397 -2.078 RESID 16 (K): CA 57.412 57.412 59.094 -1.682 RESID 16 (K): CB 30.432 30.432 32.474 -2.042 RESID 16 (K): H 7.269 7.269 7.580 -0.311 RESID 17 (I): N 120.972 120.972 120.302 0.670 RESID 17 (I): HA 2.813 2.813 3.715 -0.902 RESID 17 (I): C 175.324 175.324 177.746 -2.422 RESID 17 (I): CA 63.012 63.012 65.261 -2.249 RESID 17 (I): CB 34.710 34.710 37.678 -2.968 RESID 17 (I): H 7.993 7.993 8.798 -0.805 RESID 18 (G): N 106.894 106.894 105.885 1.009 RESID 18 (G): C 173.161 173.161 175.635 -2.474 RESID 18 (G): CA 44.450 44.450 47.511 -3.061 RESID 18 (G): H 8.259 8.259 8.282 -0.023 RESID 19 (T): N 113.696 113.696 115.719 -2.023 RESID 19 (T): HA 3.946 3.946 4.215 -0.269 RESID 19 (T): C 173.081 173.081 175.978 -2.897 RESID 19 (T): CA 62.984 62.984 64.621 -1.637 RESID 19 (T): CB 66.403 66.403 68.962 -2.559 RESID 19 (T): H 7.502 7.502 7.312 0.190 RESID 20 (V): N 123.120 123.120 120.438 2.682 RESID 20 (V): HA 3.649 3.649 3.982 -0.333 RESID 20 (V): C 174.858 174.858 177.559 -2.701 RESID 20 (V): CA 62.761 62.761 64.623 -1.861 RESID 20 (V): CB 29.222 29.222 31.599 -2.377 RESID 20 (V): H 7.168 7.168 7.601 -0.433 RESID 21 (V): N 119.729 119.729 121.025 -1.296 RESID 21 (V): HA 3.541 3.541 3.650 -0.109 RESID 21 (V): C 174.410 174.410 178.364 -3.954 RESID 21 (V): CA 61.966 61.966 66.505 -4.539 RESID 21 (V): CB 29.360 29.360 31.251 -1.891 RESID 21 (V): H 8.129 8.129 8.639 -0.510 RESID 22 (R): N 116.239 116.239 119.454 -3.215 RESID 22 (R): HA 3.952 3.952 4.019 -0.067 RESID 22 (R): C 174.899 174.899 177.750 -2.851 RESID 22 (R): CA 56.097 56.097 59.069 -2.972 RESID 22 (R): CB 27.473 27.473 30.006 -2.534 RESID 22 (R): H 7.633 7.633 8.051 -0.418 RESID 23 (V): N 115.006 115.006 117.498 -2.492 RESID 23 (V): HA 3.995 3.995 3.958 0.037 RESID 23 (V): C 173.187 173.187 176.228 -3.041 RESID 23 (V): CA 61.107 61.107 65.044 -3.937 RESID 23 (V): CB 29.977 29.977 32.676 -2.699 RESID 23 (V): H 6.886 6.886 7.918 -1.032 RESID 24 (L): N 120.940 120.940 118.591 2.349 RESID 24 (L): HA 4.930 4.930 4.899 0.031 RESID 24 (L): C 171.363 171.363 174.571 -3.208 RESID 24 (L): CA 48.752 48.752 52.572 -3.820 RESID 24 (L): CB 40.669 40.669 43.964 -3.295 RESID 24 (L): H 8.338 8.338 7.684 0.654 RESID 25 (P): HA 4.767 4.767 4.428 0.339 RESID 25 (P): C 176.742 176.742 177.368 -0.626 RESID 25 (P): CA 63.453 63.453 64.829 -1.377 RESID 25 (P): CB 29.004 29.004 31.653 -2.649 RESID 26 (S): N 111.726 111.726 112.801 -1.075 RESID 26 (S): HA 4.422 4.422 4.349 0.073 RESID 26 (S): C 172.811 172.811 175.928 -3.117 RESID 26 (S): CA 57.331 57.331 58.820 -1.489 RESID 26 (S): CB 59.552 59.552 62.859 -3.307 RESID 26 (S): H 8.279 8.279 8.251 0.028 RESID 27 (S): N 116.503 116.503 119.464 -2.961 RESID 27 (S): HA 4.103 4.103 4.089 0.014 RESID 27 (S): C 174.324 174.324 176.491 -2.167 RESID 27 (S): CA 58.661 58.661 60.535 -1.873 RESID 27 (S): CB 61.593 61.593 63.047 -1.454 RESID 27 (S): H 8.642 8.642 7.805 0.837 RESID 28 (L): N 126.322 126.322 122.314 4.008 RESID 28 (L): HA 4.281 4.281 4.252 0.029 RESID 28 (L): C 175.385 175.385 177.522 -2.137 RESID 28 (L): CA 56.992 56.992 57.784 -0.792 RESID 28 (L): CB 38.241 38.241 41.933 -3.692 RESID 28 (L): H 7.634 7.634 7.819 -0.185 RESID 29 (E): N 114.812 114.812 118.705 -3.893 RESID 29 (E): HA 4.230 4.230 3.821 0.409 RESID 29 (E): C 175.711 175.711 178.611 -2.900 RESID 29 (E): CA 56.205 56.205 59.083 -2.878 RESID 29 (E): CB 26.903 26.903 29.607 -2.704 RESID 29 (E): H 8.283 8.283 7.631 0.652 RESID 30 (I): N 121.972 121.972 119.450 2.522 RESID 30 (I): HA 3.773 3.773 3.601 0.172 RESID 30 (I): C 175.177 175.177 177.787 -2.610 RESID 30 (I): CA 62.116 62.116 64.598 -2.482 RESID 30 (I): CB 35.018 35.018 37.716 -2.698 RESID 30 (I): H 7.477 7.477 7.716 -0.239 RESID 31 (F): N 117.727 117.727 118.128 -0.401 RESID 31 (F): HA 4.208 4.208 4.100 0.108 RESID 31 (F): C 174.731 174.731 177.894 -3.163 RESID 31 (F): CA 61.035 61.035 60.560 0.475 RESID 31 (F): CB 36.224 36.224 37.464 -1.240 RESID 31 (F): H 8.137 8.137 6.976 1.161 RESID 32 (E): N 118.271 118.271 119.827 -1.556 RESID 32 (E): HA 2.721 2.721 3.973 -1.252 RESID 32 (E): C 174.785 174.785 178.875 -4.090 RESID 32 (E): CA 57.304 57.304 60.086 -2.782 RESID 32 (E): CB 26.997 26.997 28.823 -1.826 RESID 32 (E): H 8.249 8.249 7.981 0.268 RESID 33 (E): N 119.678 119.678 119.835 -0.157 RESID 33 (E): HA 3.887 3.887 4.063 -0.176 RESID 33 (E): C 176.760 176.760 179.242 -2.482 RESID 33 (E): CA 57.241 57.241 59.295 -2.054 RESID 33 (E): CB 26.806 26.806 29.558 -2.752 RESID 33 (E): H 7.971 7.971 7.493 0.478 RESID 34 (L): N 120.144 120.144 120.388 -0.244 RESID 34 (L): HA 4.280 4.280 4.005 0.275 RESID 34 (L): C 174.327 174.327 179.115 -4.788 RESID 34 (L): CA 55.502 55.502 57.881 -2.379 RESID 34 (L): CB 39.354 39.354 42.175 -2.821 RESID 34 (L): H 8.278 8.278 7.666 0.612 RESID 35 (Y): N 119.703 119.703 119.870 -0.167 RESID 35 (Y): HA 4.070 4.070 4.143 -0.073 RESID 35 (Y): C 173.298 173.298 177.332 -4.034 RESID 35 (Y): CA 59.098 59.098 60.867 -1.769 RESID 35 (Y): CB 36.534 36.534 38.131 -1.597 RESID 35 (Y): H 8.417 8.417 8.817 -0.400 RESID 36 (K): N 115.392 115.392 118.290 -2.898 RESID 36 (K): HA 3.621 3.621 3.626 -0.005 RESID 36 (K): C 176.456 176.456 178.496 -2.040 RESID 36 (K): CA 57.011 57.011 57.805 -0.794 RESID 36 (K): CB 29.694 29.694 32.308 -2.614 RESID 36 (K): H 8.441 8.441 8.012 0.429 RESID 37 (Y): N 120.325 120.325 120.583 -0.258 RESID 37 (Y): HA 4.078 4.078 4.076 0.002 RESID 37 (Y): C 175.043 175.043 177.012 -1.969 RESID 37 (Y): CA 58.971 58.971 61.356 -2.385 RESID 37 (Y): CB 35.875 35.875 38.635 -2.760 RESID 37 (Y): H 8.344 8.344 8.232 0.112 RESID 38 (A): N 121.802 121.802 121.197 0.605 RESID 38 (A): HA 3.746 3.746 4.100 -0.354 RESID 38 (A): C 175.962 175.962 179.623 -3.661 RESID 38 (A): CA 51.780 51.780 55.069 -3.288 RESID 38 (A): CB 17.381 17.381 17.900 -0.519 RESID 38 (A): H 8.291 8.291 8.227 0.064 RESID 39 (L): N 116.563 116.563 116.105 0.458 RESID 39 (L): HA 3.820 3.820 4.031 -0.211 RESID 39 (L): C 176.020 176.020 178.697 -2.677 RESID 39 (L): CA 54.011 54.011 56.850 -2.839 RESID 39 (L): CB 39.796 39.796 41.529 -1.733 RESID 39 (L): H 7.865 7.865 7.312 0.553 RESID 40 (N): N 115.561 115.561 117.273 -1.712 RESID 40 (N): HA 4.436 4.436 4.487 -0.051 RESID 40 (N): C 173.390 173.390 177.126 -3.736 RESID 40 (N): CA 51.492 51.492 55.293 -3.801 RESID 40 (N): CB 36.401 36.401 38.842 -2.441 RESID 40 (N): H 7.467 7.467 7.873 -0.406 RESID 41 (E): N 120.609 120.609 118.540 2.069 RESID 41 (E): HA 3.986 3.986 4.040 -0.054 RESID 41 (E): C 174.161 174.161 178.166 -4.005 RESID 41 (E): CA 54.775 54.775 58.239 -3.464 RESID 41 (E): CB 27.094 27.094 28.912 -1.818 RESID 41 (E): H 7.817 7.817 7.562 0.255 RESID 42 (N): N 118.453 118.453 117.575 0.878 RESID 42 (N): HA 4.618 4.618 4.576 0.042 RESID 42 (N): C 172.912 172.912 175.312 -2.400 RESID 42 (N): CA 50.988 50.988 54.560 -3.572 RESID 42 (N): CB 36.267 36.267 39.072 -2.804 RESID 42 (N): H 8.087 8.087 8.147 -0.060 RESID 43 (S): N 115.581 115.581 112.699 2.882 RESID 43 (S): HA 4.292 4.292 4.630 -0.338 RESID 43 (S): C 172.136 172.136 172.249 -0.113 RESID 43 (S): CA 56.202 56.202 57.170 -0.969 RESID 43 (S): CB 60.909 60.909 66.243 -5.333 RESID 43 (S): H 8.062 8.062 7.508 0.554 RESID 44 (N): N 120.517 120.517 117.747 2.770 RESID 44 (N): HA 4.617 4.617 4.836 -0.219 RESID 44 (N): C 172.545 172.545 173.884 -1.339 RESID 44 (N): CA 51.174 51.174 53.482 -2.308 RESID 44 (N): CB 36.208 36.208 39.901 -3.693 RESID 44 (N): H 8.329 8.329 8.434 -0.105 RESID 45 (D): N 120.294 120.294 123.403 -3.109 RESID 45 (D): HA 4.500 4.500 4.720 -0.220 RESID 45 (D): C 173.835 173.835 174.908 -1.073 RESID 45 (D): CA 52.030 52.030 54.246 -2.216 RESID 45 (D): CB 38.326 38.326 41.617 -3.291 RESID 45 (D): H 8.220 8.220 8.636 -0.416 RESID 46 (R): N 121.139 121.139 121.175 -0.036 RESID 46 (R): HA 4.274 4.274 4.625 -0.351 RESID 46 (R): C 174.032 174.032 175.624 -1.592 RESID 46 (R): CA 53.425 53.425 55.786 -2.361 RESID 46 (R): CB 27.615 27.615 30.843 -3.228 RESID 46 (R): H 8.180 8.180 7.950 0.230 RESID 47 (S): N 116.289 116.289 118.670 -2.381 RESID 47 (S): HA 4.269 4.269 4.552 -0.283 RESID 47 (S): C 172.337 172.337 173.867 -1.530 RESID 47 (S): CA 56.379 56.379 58.841 -2.462 RESID 47 (S): CB 60.970 60.970 63.907 -2.937 RESID 47 (S): H 8.236 8.236 8.502 -0.266 RESID 48 (E): N 122.019 122.019 123.731 -1.712 RESID 48 (E): HA 4.134 4.134 4.442 -0.308 RESID 48 (E): C 174.002 174.002 175.773 -1.771 RESID 48 (E): CA 54.285 54.285 56.029 -1.744 RESID 48 (E): CB 27.192 27.192 30.869 -3.678 RESID 48 (E): H 8.423 8.423 8.347 0.076 RESID 49 (H): N 119.075 119.075 118.727 0.348 RESID 49 (H): HA 4.486 4.486 4.484 0.002 RESID 49 (H): C 172.663 172.663 175.286 -2.623 RESID 49 (H): CA 53.775 53.775 56.248 -2.473 RESID 49 (H): CB 27.714 27.714 30.631 -2.917 RESID 49 (H): H 8.117 8.117 8.507 -0.390 RESID 50 (H): N 119.483 119.483 118.008 1.475 RESID 50 (H): HA 4.538 4.538 4.730 -0.192 RESID 50 (H): C 172.355 172.355 174.126 -1.771 RESID 50 (H): CA 53.433 53.433 54.791 -1.358 RESID 50 (H): CB 27.694 27.694 29.168 -1.474 RESID 50 (H): H 8.068 8.068 8.074 -0.006 RESID 51 (K): N 122.136 122.136 118.831 3.305 RESID 51 (K): HA 4.215 4.215 4.519 -0.304 RESID 51 (K): C 173.474 173.474 176.153 -2.679 RESID 51 (K): CA 53.445 53.445 56.097 -2.652 RESID 51 (K): CB 30.329 30.329 33.373 -3.044 RESID 51 (K): H 8.121 8.121 7.993 0.128 RESID 52 (K): N 124.022 124.022 121.128 2.894 RESID 52 (K): HA 4.508 4.508 4.707 -0.199 RESID 52 (K): C 171.685 171.685 174.135 -2.450 RESID 52 (K): CA 51.516 51.516 53.804 -2.288 RESID 52 (K): CB 29.818 29.818 34.005 -4.187 RESID 52 (K): H 8.262 8.262 8.380 -0.118 RESID 53 (P): HA 4.340 4.340 4.516 -0.176 RESID 53 (P): C 173.830 173.830 176.400 -2.570 RESID 53 (P): CA 60.496 60.496 62.953 -2.457 RESID 53 (P): CB 29.444 29.444 31.772 -2.328 RESID 54 (R): N 121.870 121.870 123.804 -1.934 RESID 54 (R): HA 4.279 4.279 4.570 -0.291 RESID 54 (R): C 173.560 173.560 175.746 -2.186 RESID 54 (R): CA 53.172 53.172 56.003 -2.831 RESID 54 (R): CB 28.273 28.273 30.995 -2.722 RESID 54 (R): H 8.396 8.396 8.464 -0.068 RESID 55 (I): N 122.683 122.683 122.705 -0.022 RESID 55 (I): HA 4.117 4.117 4.159 -0.042 RESID 55 (I): C 173.034 173.034 175.330 -2.296 RESID 55 (I): CA 58.378 58.378 61.170 -2.792 RESID 55 (I): CB 36.113 36.113 38.676 -2.563 RESID 55 (I): H 8.258 8.258 8.672 -0.414 RESID 56 (D): N 123.975 123.975 120.262 3.713 RESID 56 (D): HA 4.581 4.581 4.484 0.097 RESID 56 (D): C 172.780 172.780 175.533 -2.753 RESID 56 (D): CA 51.525 51.525 54.678 -3.153 RESID 56 (D): CB 38.460 38.460 41.700 -3.240 RESID 56 (D): H 8.364 8.364 8.161 0.203 RESID 57 (D): N 121.471 121.471 121.785 -0.314 RESID 57 (D): HA 4.563 4.563 4.520 0.043 RESID 57 (D): C 173.851 173.851 176.555 -2.704 RESID 57 (D): CA 51.586 51.586 55.393 -3.807 RESID 57 (D): CB 38.468 38.468 41.307 -2.839 RESID 57 (D): H 8.393 8.393 8.606 -0.213 RESID 58 (S): N 116.207 116.207 114.989 1.218 RESID 58 (S): C 172.389 172.389 173.711 -1.322 RESID 58 (S): CA 56.129 56.129 58.077 -1.948 RESID 58 (S): CB 60.945 60.945 63.258 -2.312 RESID 58 (S): H 8.331 8.331 8.183 0.148 RESID 59 (S): N 117.805 117.805 119.511 -1.706 RESID 59 (S): C 171.778 171.778 173.765 -1.987 RESID 59 (S): CA 56.290 56.290 57.922 -1.632 RESID 59 (S): CB 60.930 60.930 63.793 -2.863 RESID 59 (S): H 8.334 8.334 8.449 -0.115 RESID 60 (D): N 122.124 122.124 124.288 -2.164 RESID 60 (D): HA 4.512 4.512 4.940 -0.428 RESID 60 (D): C 173.550 173.550 175.506 -1.956 RESID 60 (D): CA 51.916 51.916 53.733 -1.817 RESID 60 (D): CB 38.264 38.264 42.517 -4.253 RESID 60 (D): H 8.278 8.278 8.576 -0.298 RESID 61 (L): N 121.450 121.450 124.686 -3.236 RESID 61 (L): HA 4.223 4.223 4.557 -0.334 RESID 61 (L): C 174.603 174.603 176.371 -1.768 RESID 61 (L): CA 52.640 52.640 54.935 -2.295 RESID 61 (L): CB 39.502 39.502 42.916 -3.414 RESID 61 (L): H 7.931 7.931 8.574 -0.643 RESID 62 (L): N 122.042 122.042 118.958 3.084 RESID 62 (L): HA 4.273 4.273 4.012 0.261 RESID 62 (L): C 174.372 174.372 177.504 -3.132 RESID 62 (L): CA 52.339 52.339 54.754 -2.415 RESID 62 (L): CB 39.426 39.426 42.454 -3.028 RESID 62 (L): H 8.023 8.023 7.993 0.030 RESID 63 (K): N 122.782 122.782 119.024 3.758 RESID 63 (K): HA 4.349 4.349 3.972 0.377 RESID 63 (K): C 173.936 173.936 176.814 -2.878 RESID 63 (K): CA 53.305 53.305 58.187 -4.882 RESID 63 (K): CB 30.305 30.305 32.048 -1.743 RESID 63 (K): H 8.145 8.145 8.848 -0.703 RESID 64 (T): N 115.478 115.478 114.728 0.750 RESID 64 (T): HA 4.298 4.298 3.927 0.371 RESID 64 (T): C 171.473 171.473 172.984 -1.511 RESID 64 (T): CA 58.943 58.943 63.715 -4.772 RESID 64 (T): CB 67.038 67.038 68.746 -1.708 RESID 64 (T): H 8.196 8.196 8.525 -0.329 RESID 65 (D): N 122.013 122.013 120.601 1.412 RESID 65 (D): C 173.191 173.191 175.155 -1.964 RESID 65 (D): CA 51.628 51.628 53.687 -2.059 RESID 65 (D): CB 38.495 38.495 41.740 -3.245 RESID 65 (D): H 8.307 8.307 8.227 0.080 RESID 66 (E): N 121.260 121.260 118.426 2.834 RESID 66 (E): HA 4.235 4.235 3.981 0.254 RESID 66 (E): C 172.706 172.706 174.741 -2.035 RESID 66 (E): CA 53.881 53.881 57.553 -3.672 RESID 66 (E): CB 27.731 27.731 27.870 -0.139 RESID 66 (E): H 8.216 8.216 8.787 -0.571 N HA C CA CB H RESID 1 (M): 1.401 -0.294 -2.316 -2.468 -5.798 0.120 RESID 2 (S): -0.913 -0.266 -2.324 -2.484 -1.860 -0.293 RESID 3 (K): -4.861 -0.443 -1.478 -2.227 -2.212 -0.062 RESID 4 (L): 0.808 -0.156 -0.146 -2.160 -2.324 -0.413 RESID 5 (F): 6.769 -0.577 ----- -1.179 -2.837 1.279 RESID 6 (L): ----- -0.937 -2.219 -3.044 -2.971 ----- RESID 7 (D): -0.790 -0.094 -2.379 -3.362 -2.917 -0.479 RESID 8 (E): -1.998 -0.098 -2.136 -2.685 -2.077 -0.273 RESID 9 (L): -2.719 -0.422 -2.904 -2.302 -5.662 -0.597 RESID 10 (P): ----- -0.124 -2.193 -2.897 -3.494 ----- RESID 11 (E): 5.196 -0.220 -3.524 -1.866 -3.011 -0.058 RESID 12 (S): -4.077 -0.358 -2.685 -2.917 -3.942 0.395 RESID 13 (L): 2.170 0.014 -2.949 -3.194 -2.485 -1.239 RESID 14 (S): -0.318 -0.451 -1.491 -2.755 -3.361 0.454 RESID 15 (R): 0.590 -0.201 -1.795 -2.604 -3.015 0.678 RESID 16 (K): -0.326 -0.197 -2.078 -1.682 -2.042 -0.311 RESID 17 (I): 0.670 -0.902 -2.422 -2.249 -2.968 -0.805 RESID 18 (G): 1.009 ----- -2.474 -3.061 ----- -0.023 RESID 19 (T): -2.023 -0.269 -2.897 -1.637 -2.559 0.190 RESID 20 (V): 2.682 -0.333 -2.701 -1.861 -2.377 -0.433 RESID 21 (V): -1.296 -0.109 -3.954 -4.539 -1.891 -0.510 RESID 22 (R): -3.215 -0.067 -2.851 -2.972 -2.534 -0.418 RESID 23 (V): -2.492 0.037 -3.041 -3.937 -2.699 -1.032 RESID 24 (L): 2.349 0.031 -3.208 -3.820 -3.295 0.654 RESID 25 (P): ----- 0.339 -0.626 -1.377 -2.649 ----- RESID 26 (S): -1.075 0.073 -3.117 -1.489 -3.307 0.028 RESID 27 (S): -2.961 0.014 -2.167 -1.873 -1.454 0.837 RESID 28 (L): 4.008 0.029 -2.137 -0.792 -3.692 -0.185 RESID 29 (E): -3.893 0.409 -2.900 -2.878 -2.704 0.652 RESID 30 (I): 2.522 0.172 -2.610 -2.482 -2.698 -0.239 RESID 31 (F): -0.401 0.108 -3.163 0.475 -1.240 1.161 RESID 32 (E): -1.556 -1.252 -4.090 -2.782 -1.826 0.268 RESID 33 (E): -0.157 -0.176 -2.482 -2.054 -2.752 0.478 RESID 34 (L): -0.244 0.275 -4.788 -2.379 -2.821 0.612 RESID 35 (Y): -0.167 -0.073 -4.034 -1.769 -1.597 -0.400 RESID 36 (K): -2.898 -0.005 -2.040 -0.794 -2.614 0.429 RESID 37 (Y): -0.258 0.002 -1.969 -2.385 -2.760 0.112 RESID 38 (A): 0.605 -0.354 -3.661 -3.288 -0.519 0.064 RESID 39 (L): 0.458 -0.211 -2.677 -2.839 -1.733 0.553 RESID 40 (N): -1.712 -0.051 -3.736 -3.801 -2.441 -0.406 RESID 41 (E): 2.069 -0.054 -4.005 -3.464 -1.818 0.255 RESID 42 (N): 0.878 0.042 -2.400 -3.572 -2.804 -0.060 RESID 43 (S): 2.882 -0.338 -0.113 -0.969 -5.333 0.554 RESID 44 (N): 2.770 -0.219 -1.339 -2.308 -3.693 -0.105 RESID 45 (D): -3.109 -0.220 -1.073 -2.216 -3.291 -0.416 RESID 46 (R): -0.036 -0.351 -1.592 -2.361 -3.228 0.230 RESID 47 (S): -2.381 -0.283 -1.530 -2.462 -2.937 -0.266 RESID 48 (E): -1.712 -0.308 -1.771 -1.744 -3.678 0.076 RESID 49 (H): 0.348 0.002 -2.623 -2.473 -2.917 -0.390 RESID 50 (H): 1.475 -0.192 -1.771 -1.358 -1.474 -0.006 RESID 51 (K): 3.305 -0.304 -2.679 -2.652 -3.044 0.128 RESID 52 (K): 2.894 -0.199 -2.450 -2.288 -4.187 -0.118 RESID 53 (P): ----- -0.176 -2.570 -2.457 -2.328 ----- RESID 54 (R): -1.934 -0.291 -2.186 -2.831 -2.722 -0.068 RESID 55 (I): -0.022 -0.042 -2.296 -2.792 -2.563 -0.414 RESID 56 (D): 3.713 0.097 -2.753 -3.153 -3.240 0.203 RESID 57 (D): -0.314 0.043 -2.704 -3.807 -2.839 -0.213 RESID 58 (S): 1.218 ----- -1.322 -1.948 -2.312 0.148 RESID 59 (S): -1.706 ----- -1.987 -1.632 -2.863 -0.115 RESID 60 (D): -2.164 -0.428 -1.956 -1.817 -4.253 -0.298 RESID 61 (L): -3.236 -0.334 -1.768 -2.295 -3.414 -0.643 RESID 62 (L): 3.084 0.261 -3.132 -2.415 -3.028 0.030 RESID 63 (K): 3.758 0.377 -2.878 -4.882 -1.743 -0.703 RESID 64 (T): 0.750 0.371 -1.511 -4.772 -1.708 -0.329 RESID 65 (D): 1.412 ----- -1.964 -2.059 -3.245 0.080 RESID 66 (E): 2.834 0.254 -2.035 -3.672 -0.139 -0.571 DATA CS_STAT_INFO N RMS: 2.425 ppm Count: 62 Average Difference: -0.124 +/- 2.442 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 64 Average Difference: 0.149 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 2.553 ppm Count: 66 Average Difference: 2.397 +/- 0.887 ppm DATA CS_STAT_INFO CA RMS: 2.659 ppm Count: 67 Average Difference: 2.490 +/- 0.942 ppm DATA CS_STAT_INFO CB RMS: 2.969 ppm Count: 66 Average Difference: 2.794 +/- 1.011 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 62 Average Difference: 0.036 +/- 0.486 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 0 (M): C 173.346 173.346 175.571 -2.225 RESID 0 (M): CA 52.930 52.930 55.225 -2.295 RESID 0 (M): CB 29.966 29.966 33.910 -3.944 RESID 1 (M): N 121.822 121.822 122.781 -0.959 RESID 1 (M): HA 4.378 4.378 4.809 -0.431 RESID 1 (M): C 173.585 173.585 174.729 -1.144 RESID 1 (M): CA 52.943 52.943 55.389 -2.446 RESID 1 (M): CB 30.112 30.112 32.868 -2.756 RESID 1 (M): H 8.553 8.553 8.457 0.096 RESID 2 (S): N 117.291 117.291 116.962 0.329 RESID 2 (S): HA 4.402 4.402 4.560 -0.158 RESID 2 (S): C 171.427 171.427 173.633 -2.206 RESID 2 (S): CA 55.920 55.920 57.920 -2.000 RESID 2 (S): CB 61.033 61.033 64.200 -3.167 RESID 2 (S): H 8.337 8.337 7.943 0.394 RESID 3 (K): N 121.932 121.932 122.110 -0.178 RESID 3 (K): HA 4.282 4.282 3.946 0.336 RESID 3 (K): C 173.822 173.822 176.298 -2.476 RESID 3 (K): CA 53.556 53.556 55.755 -2.199 RESID 3 (K): CB 30.569 30.569 31.809 -1.240 RESID 3 (K): H 8.216 8.216 8.480 -0.264 RESID 4 (L): N 123.131 123.131 120.604 2.527 RESID 4 (L): HA 4.310 4.310 4.017 0.293 RESID 4 (L): C 176.226 176.226 177.478 -1.252 RESID 4 (L): CA 52.753 52.753 57.219 -4.466 RESID 4 (L): CB 39.626 39.626 41.970 -2.344 RESID 4 (L): H 8.301 8.301 7.789 0.512 RESID 5 (F): N 122.547 122.547 111.934 10.613 RESID 5 (F): HA 4.313 4.313 4.823 -0.510 RESID 5 (F): CA 56.963 56.963 57.161 -0.198 RESID 5 (F): CB 35.205 35.205 38.689 -3.484 RESID 5 (F): H 8.764 8.764 7.408 1.356 RESID 6 (L): HA 3.079 3.079 4.364 -1.285 RESID 6 (L): C 175.830 175.830 176.334 -0.504 RESID 6 (L): CA 54.075 54.075 54.665 -0.590 RESID 6 (L): CB 38.429 38.429 41.519 -3.090 RESID 7 (D): N 116.164 116.164 117.742 -1.578 RESID 7 (D): HA 4.294 4.294 4.718 -0.424 RESID 7 (D): C 174.240 174.240 176.515 -2.275 RESID 7 (D): CA 53.201 53.201 54.480 -1.278 RESID 7 (D): CB 37.826 37.826 42.048 -4.222 RESID 7 (D): H 7.488 7.488 7.528 -0.040 RESID 8 (E): N 116.711 116.711 119.047 -2.336 RESID 8 (E): HA 4.296 4.296 4.472 -0.176 RESID 8 (E): C 173.322 173.322 175.198 -1.876 RESID 8 (E): CA 53.231 53.231 56.583 -3.352 RESID 8 (E): CB 27.333 27.333 29.351 -2.018 RESID 8 (E): H 7.496 7.496 8.618 -1.122 RESID 9 (L): N 117.751 117.751 116.460 1.291 RESID 9 (L): HA 4.313 4.313 4.846 -0.533 RESID 9 (L): C 171.541 171.541 174.219 -2.678 RESID 9 (L): CA 49.264 49.264 51.923 -2.659 RESID 9 (L): CB 38.581 38.581 41.618 -3.038 RESID 9 (L): H 6.803 6.803 7.478 -0.675 RESID 10 (P): HA 4.311 4.311 4.481 -0.170 RESID 10 (P): C 174.746 174.746 176.663 -1.917 RESID 10 (P): CA 60.083 60.083 62.826 -2.743 RESID 10 (P): CB 29.131 29.131 32.532 -3.401 RESID 11 (E): N 125.693 125.693 118.041 7.652 RESID 11 (E): HA 3.854 3.854 4.299 -0.445 RESID 11 (E): C 175.180 175.180 178.240 -3.060 RESID 11 (E): CA 57.035 57.035 57.827 -0.792 RESID 11 (E): CB 26.761 26.761 30.111 -3.350 RESID 11 (E): H 8.777 8.777 8.647 0.130 RESID 12 (S): N 111.734 111.734 115.780 -4.046 RESID 12 (S): HA 3.884 3.884 4.309 -0.425 RESID 12 (S): C 173.687 173.687 176.130 -2.443 RESID 12 (S): CA 58.230 58.230 60.367 -2.137 RESID 12 (S): CB 58.977 58.977 63.069 -4.093 RESID 12 (S): H 8.563 8.563 8.179 0.384 RESID 13 (L): N 122.925 122.925 120.516 2.409 RESID 13 (L): HA 4.081 4.081 4.198 -0.117 RESID 13 (L): C 175.385 175.385 177.787 -2.402 RESID 13 (L): CA 54.057 54.057 56.958 -2.901 RESID 13 (L): CB 39.498 39.498 42.001 -2.503 RESID 13 (L): H 6.828 6.828 7.982 -1.154 RESID 14 (S): N 114.839 114.839 115.120 -0.281 RESID 14 (S): HA 3.585 3.585 4.104 -0.519 RESID 14 (S): C 175.435 175.435 176.459 -1.024 RESID 14 (S): CA 58.835 58.835 61.818 -2.983 RESID 14 (S): CB 59.345 59.345 62.438 -3.093 RESID 14 (S): H 8.266 8.266 8.301 -0.035 RESID 15 (R): N 121.474 121.474 121.250 0.224 RESID 15 (R): HA 3.897 3.897 4.163 -0.266 RESID 15 (R): C 176.749 176.749 178.509 -1.760 RESID 15 (R): CA 56.827 56.827 59.247 -2.420 RESID 15 (R): CB 27.154 27.154 30.090 -2.936 RESID 15 (R): H 8.385 8.385 7.837 0.548 RESID 16 (K): N 119.494 119.494 120.287 -0.793 RESID 16 (K): HA 3.947 3.947 4.140 -0.193 RESID 16 (K): C 177.319 177.319 178.962 -1.643 RESID 16 (K): CA 57.412 57.412 58.972 -1.560 RESID 16 (K): CB 30.432 30.432 32.614 -2.182 RESID 16 (K): H 7.269 7.269 7.695 -0.426 RESID 17 (I): N 120.972 120.972 120.001 0.971 RESID 17 (I): HA 2.813 2.813 3.857 -1.044 RESID 17 (I): C 175.324 175.324 177.783 -2.459 RESID 17 (I): CA 63.012 63.012 64.915 -1.903 RESID 17 (I): CB 34.710 34.710 38.067 -3.357 RESID 17 (I): H 7.993 7.993 8.497 -0.504 RESID 18 (G): N 106.894 106.894 106.475 0.419 RESID 18 (G): C 173.161 173.161 175.650 -2.489 RESID 18 (G): CA 44.450 44.450 47.430 -2.980 RESID 18 (G): H 8.259 8.259 8.265 -0.006 RESID 19 (T): N 113.696 113.696 115.786 -2.090 RESID 19 (T): HA 3.946 3.946 4.208 -0.262 RESID 19 (T): C 173.081 173.081 176.259 -3.178 RESID 19 (T): CA 62.984 62.984 64.515 -1.531 RESID 19 (T): CB 66.403 66.403 69.029 -2.626 RESID 19 (T): H 7.502 7.502 7.436 0.066 RESID 20 (V): N 123.120 123.120 121.607 1.513 RESID 20 (V): HA 3.649 3.649 3.844 -0.195 RESID 20 (V): C 174.858 174.858 177.590 -2.732 RESID 20 (V): CA 62.761 62.761 65.148 -2.387 RESID 20 (V): CB 29.222 29.222 31.719 -2.497 RESID 20 (V): H 7.168 7.168 7.443 -0.275 RESID 21 (V): N 119.729 119.729 119.479 0.250 RESID 21 (V): HA 3.541 3.541 3.714 -0.173 RESID 21 (V): C 174.410 174.410 177.154 -2.744 RESID 21 (V): CA 61.966 61.966 66.085 -4.119 RESID 21 (V): CB 29.360 29.360 31.217 -1.857 RESID 21 (V): H 8.129 8.129 8.008 0.121 RESID 22 (R): N 116.239 116.239 117.804 -1.565 RESID 22 (R): HA 3.952 3.952 4.063 -0.111 RESID 22 (R): C 174.899 174.899 178.006 -3.107 RESID 22 (R): CA 56.097 56.097 58.879 -2.781 RESID 22 (R): CB 27.473 27.473 30.162 -2.689 RESID 22 (R): H 7.633 7.633 7.593 0.040 RESID 23 (V): N 115.006 115.006 117.956 -2.950 RESID 23 (V): HA 3.995 3.995 3.940 0.055 RESID 23 (V): C 173.187 173.187 176.434 -3.247 RESID 23 (V): CA 61.107 61.107 65.342 -4.235 RESID 23 (V): CB 29.977 29.977 32.695 -2.718 RESID 23 (V): H 6.886 6.886 7.773 -0.887 RESID 24 (L): N 120.940 120.940 120.343 0.597 RESID 24 (L): HA 4.930 4.930 4.872 0.058 RESID 24 (L): C 171.363 171.363 175.154 -3.791 RESID 24 (L): CA 48.752 48.752 51.530 -2.778 RESID 24 (L): CB 40.669 40.669 41.560 -0.891 RESID 24 (L): H 8.338 8.338 7.340 0.998 RESID 25 (P): HA 4.767 4.767 4.539 0.228 RESID 25 (P): C 176.742 176.742 177.156 -0.414 RESID 25 (P): CA 63.453 63.453 64.316 -0.862 RESID 25 (P): CB 29.004 29.004 31.946 -2.942 RESID 26 (S): N 111.726 111.726 113.648 -1.922 RESID 26 (S): HA 4.422 4.422 4.401 0.021 RESID 26 (S): C 172.811 172.811 175.654 -2.843 RESID 26 (S): CA 57.331 57.331 59.317 -1.986 RESID 26 (S): CB 59.552 59.552 63.662 -4.110 RESID 26 (S): H 8.279 8.279 8.095 0.184 RESID 27 (S): N 116.503 116.503 119.277 -2.774 RESID 27 (S): HA 4.103 4.103 4.051 0.052 RESID 27 (S): C 174.324 174.324 176.324 -2.000 RESID 27 (S): CA 58.661 58.661 60.560 -1.899 RESID 27 (S): CB 61.593 61.593 62.955 -1.362 RESID 27 (S): H 8.642 8.642 7.906 0.736 RESID 28 (L): N 126.322 126.322 121.860 4.462 RESID 28 (L): HA 4.281 4.281 3.990 0.291 RESID 28 (L): C 175.385 175.385 177.794 -2.409 RESID 28 (L): CA 56.992 56.992 58.228 -1.236 RESID 28 (L): CB 38.241 38.241 41.714 -3.473 RESID 28 (L): H 7.634 7.634 7.654 -0.020 RESID 29 (E): N 114.812 114.812 119.289 -4.477 RESID 29 (E): HA 4.230 4.230 3.924 0.306 RESID 29 (E): C 175.711 175.711 179.258 -3.547 RESID 29 (E): CA 56.205 56.205 59.376 -3.171 RESID 29 (E): CB 26.903 26.903 29.257 -2.354 RESID 29 (E): H 8.283 8.283 7.387 0.896 RESID 30 (I): N 121.972 121.972 118.536 3.436 RESID 30 (I): HA 3.773 3.773 3.704 0.070 RESID 30 (I): C 175.177 175.177 178.062 -2.885 RESID 30 (I): CA 62.116 62.116 64.639 -2.523 RESID 30 (I): CB 35.018 35.018 37.980 -2.962 RESID 30 (I): H 7.477 7.477 8.059 -0.582 RESID 31 (F): N 117.727 117.727 119.000 -1.273 RESID 31 (F): HA 4.208 4.208 4.186 0.022 RESID 31 (F): C 174.731 174.731 177.797 -3.066 RESID 31 (F): CA 61.035 61.035 59.683 1.352 RESID 31 (F): CB 36.224 36.224 37.636 -1.412 RESID 31 (F): H 8.137 8.137 6.911 1.226 RESID 32 (E): N 118.271 118.271 118.819 -0.548 RESID 32 (E): HA 2.721 2.721 4.308 -1.587 RESID 32 (E): C 174.785 174.785 179.392 -4.607 RESID 32 (E): CA 57.304 57.304 59.843 -2.539 RESID 32 (E): CB 26.997 26.997 28.641 -1.644 RESID 32 (E): H 8.249 8.249 8.947 -0.698 RESID 33 (E): N 119.678 119.678 119.346 0.332 RESID 33 (E): HA 3.887 3.887 4.120 -0.233 RESID 33 (E): C 176.760 176.760 178.717 -1.957 RESID 33 (E): CA 57.241 57.241 58.202 -0.961 RESID 33 (E): CB 26.806 26.806 29.841 -3.035 RESID 33 (E): H 7.971 7.971 7.682 0.289 RESID 34 (L): N 120.144 120.144 121.056 -0.912 RESID 34 (L): HA 4.280 4.280 4.096 0.184 RESID 34 (L): C 174.327 174.327 178.680 -4.353 RESID 34 (L): CA 55.502 55.502 57.663 -2.161 RESID 34 (L): CB 39.354 39.354 42.048 -2.695 RESID 34 (L): H 8.278 8.278 7.286 0.992 RESID 35 (Y): N 119.703 119.703 117.008 2.695 RESID 35 (Y): HA 4.070 4.070 4.156 -0.086 RESID 35 (Y): C 173.298 173.298 177.573 -4.275 RESID 35 (Y): CA 59.098 59.098 60.549 -1.451 RESID 35 (Y): CB 36.534 36.534 37.716 -1.182 RESID 35 (Y): H 8.417 8.417 8.458 -0.041 RESID 36 (K): N 115.392 115.392 119.320 -3.928 RESID 36 (K): HA 3.621 3.621 3.509 0.112 RESID 36 (K): C 176.456 176.456 178.118 -1.662 RESID 36 (K): CA 57.011 57.011 58.597 -1.586 RESID 36 (K): CB 29.694 29.694 31.943 -2.249 RESID 36 (K): H 8.441 8.441 7.106 1.335 RESID 37 (Y): N 120.325 120.325 120.453 -0.128 RESID 37 (Y): HA 4.078 4.078 4.015 0.063 RESID 37 (Y): C 175.043 175.043 176.827 -1.784 RESID 37 (Y): CA 58.971 58.971 61.688 -2.717 RESID 37 (Y): CB 35.875 35.875 38.439 -2.564 RESID 37 (Y): H 8.344 8.344 7.587 0.757 RESID 38 (A): N 121.802 121.802 120.274 1.528 RESID 38 (A): HA 3.746 3.746 4.117 -0.371 RESID 38 (A): C 175.962 175.962 179.530 -3.568 RESID 38 (A): CA 51.780 51.780 54.560 -2.780 RESID 38 (A): CB 17.381 17.381 18.074 -0.693 RESID 38 (A): H 8.291 8.291 7.830 0.461 RESID 39 (L): N 116.563 116.563 118.445 -1.882 RESID 39 (L): HA 3.820 3.820 4.017 -0.197 RESID 39 (L): C 176.020 176.020 178.155 -2.135 RESID 39 (L): CA 54.011 54.011 57.247 -3.236 RESID 39 (L): CB 39.796 39.796 42.150 -2.353 RESID 39 (L): H 7.865 7.865 7.525 0.340 RESID 40 (N): N 115.561 115.561 117.454 -1.893 RESID 40 (N): HA 4.436 4.436 4.525 -0.089 RESID 40 (N): C 173.390 173.390 178.060 -4.670 RESID 40 (N): CA 51.492 51.492 55.404 -3.912 RESID 40 (N): CB 36.401 36.401 38.486 -2.086 RESID 40 (N): H 7.467 7.467 7.693 -0.226 RESID 41 (E): N 120.609 120.609 118.635 1.974 RESID 41 (E): HA 3.986 3.986 3.974 0.012 RESID 41 (E): C 174.161 174.161 177.271 -3.110 RESID 41 (E): CA 54.775 54.775 58.434 -3.659 RESID 41 (E): CB 27.094 27.094 28.827 -1.733 RESID 41 (E): H 7.817 7.817 7.569 0.248 RESID 42 (N): N 118.453 118.453 116.346 2.107 RESID 42 (N): HA 4.618 4.618 4.565 0.053 RESID 42 (N): C 172.912 172.912 175.680 -2.768 RESID 42 (N): CA 50.988 50.988 54.873 -3.885 RESID 42 (N): CB 36.267 36.267 39.122 -2.855 RESID 42 (N): H 8.087 8.087 7.734 0.353 RESID 43 (S): N 115.581 115.581 114.830 0.751 RESID 43 (S): HA 4.292 4.292 4.633 -0.341 RESID 43 (S): C 172.136 172.136 173.403 -1.267 RESID 43 (S): CA 56.202 56.202 57.916 -1.714 RESID 43 (S): CB 60.909 60.909 65.235 -4.326 RESID 43 (S): H 8.062 8.062 7.677 0.385 RESID 44 (N): N 120.517 120.517 118.069 2.448 RESID 44 (N): HA 4.617 4.617 4.434 0.183 RESID 44 (N): C 172.545 172.545 174.032 -1.487 RESID 44 (N): CA 51.174 51.174 54.150 -2.976 RESID 44 (N): CB 36.208 36.208 38.369 -2.161 RESID 44 (N): H 8.329 8.329 8.505 -0.176 RESID 45 (D): N 120.294 120.294 121.827 -1.533 RESID 45 (D): HA 4.500 4.500 4.684 -0.184 RESID 45 (D): C 173.835 173.835 176.813 -2.978 RESID 45 (D): CA 52.030 52.030 55.142 -3.112 RESID 45 (D): CB 38.326 38.326 41.421 -3.095 RESID 45 (D): H 8.220 8.220 8.600 -0.380 RESID 46 (R): N 121.139 121.139 120.454 0.685 RESID 46 (R): HA 4.274 4.274 4.442 -0.168 RESID 46 (R): C 174.032 174.032 174.930 -0.898 RESID 46 (R): CA 53.425 53.425 55.895 -2.470 RESID 46 (R): CB 27.615 27.615 30.204 -2.589 RESID 46 (R): H 8.180 8.180 8.303 -0.123 RESID 47 (S): N 116.289 116.289 115.181 1.108 RESID 47 (S): HA 4.269 4.269 4.194 0.075 RESID 47 (S): C 172.337 172.337 174.072 -1.735 RESID 47 (S): CA 56.379 56.379 59.009 -2.630 RESID 47 (S): CB 60.970 60.970 63.698 -2.728 RESID 47 (S): H 8.236 8.236 8.101 0.135 RESID 48 (E): N 122.019 122.019 119.265 2.754 RESID 48 (E): HA 4.134 4.134 4.336 -0.202 RESID 48 (E): C 174.002 174.002 176.030 -2.028 RESID 48 (E): CA 54.285 54.285 56.312 -2.027 RESID 48 (E): CB 27.192 27.192 30.331 -3.139 RESID 48 (E): H 8.423 8.423 8.515 -0.092 RESID 49 (H): N 119.075 119.075 118.598 0.477 RESID 49 (H): HA 4.486 4.486 4.916 -0.430 RESID 49 (H): C 172.663 172.663 174.857 -2.194 RESID 49 (H): CA 53.775 53.775 55.735 -1.960 RESID 49 (H): CB 27.714 27.714 30.907 -3.192 RESID 49 (H): H 8.117 8.117 8.361 -0.244 RESID 50 (H): N 119.483 119.483 120.523 -1.040 RESID 50 (H): HA 4.538 4.538 4.788 -0.250 RESID 50 (H): C 172.355 172.355 174.683 -2.328 RESID 50 (H): CA 53.433 53.433 56.214 -2.781 RESID 50 (H): CB 27.694 27.694 29.553 -1.859 RESID 50 (H): H 8.068 8.068 8.783 -0.715 RESID 51 (K): N 122.136 122.136 125.426 -3.290 RESID 51 (K): HA 4.215 4.215 4.435 -0.220 RESID 51 (K): C 173.474 173.474 175.502 -2.028 RESID 51 (K): CA 53.445 53.445 56.697 -3.252 RESID 51 (K): CB 30.329 30.329 32.643 -2.314 RESID 51 (K): H 8.121 8.121 8.439 -0.318 RESID 52 (K): N 124.022 124.022 122.001 2.021 RESID 52 (K): HA 4.508 4.508 4.633 -0.125 RESID 52 (K): C 171.685 171.685 174.356 -2.671 RESID 52 (K): CA 51.516 51.516 53.498 -1.982 RESID 52 (K): CB 29.818 29.818 32.611 -2.793 RESID 52 (K): H 8.262 8.262 7.981 0.281 RESID 53 (P): HA 4.340 4.340 4.523 -0.183 RESID 53 (P): C 173.830 173.830 176.252 -2.422 RESID 53 (P): CA 60.496 60.496 63.027 -2.531 RESID 53 (P): CB 29.444 29.444 31.236 -1.792 RESID 54 (R): N 121.870 121.870 123.071 -1.201 RESID 54 (R): HA 4.279 4.279 4.637 -0.358 RESID 54 (R): C 173.560 173.560 175.262 -1.702 RESID 54 (R): CA 53.172 53.172 54.968 -1.796 RESID 54 (R): CB 28.273 28.273 33.593 -5.321 RESID 54 (R): H 8.396 8.396 7.877 0.519 RESID 55 (I): N 122.683 122.683 122.417 0.266 RESID 55 (I): HA 4.117 4.117 4.295 -0.178 RESID 55 (I): C 173.034 173.034 174.803 -1.769 RESID 55 (I): CA 58.378 58.378 61.589 -3.211 RESID 55 (I): CB 36.113 36.113 39.398 -3.285 RESID 55 (I): H 8.258 8.258 8.518 -0.260 RESID 56 (D): N 123.975 123.975 128.162 -4.187 RESID 56 (D): HA 4.581 4.581 4.699 -0.118 RESID 56 (D): C 172.780 172.780 175.530 -2.750 RESID 56 (D): CA 51.525 51.525 53.863 -2.338 RESID 56 (D): CB 38.460 38.460 41.248 -2.788 RESID 56 (D): H 8.364 8.364 8.537 -0.173 RESID 57 (D): N 121.471 121.471 123.906 -2.435 RESID 57 (D): HA 4.563 4.563 4.339 0.224 RESID 57 (D): C 173.851 173.851 174.855 -1.004 RESID 57 (D): CA 51.586 51.586 55.079 -3.493 RESID 57 (D): CB 38.468 38.468 40.635 -2.167 RESID 57 (D): H 8.393 8.393 8.956 -0.563 RESID 58 (S): N 116.207 116.207 115.648 0.559 RESID 58 (S): C 172.389 172.389 174.228 -1.839 RESID 58 (S): CA 56.129 56.129 57.997 -1.868 RESID 58 (S): CB 60.945 60.945 63.453 -2.507 RESID 58 (S): H 8.331 8.331 8.283 0.048 RESID 59 (S): N 117.805 117.805 120.404 -2.599 RESID 59 (S): C 171.778 171.778 173.884 -2.106 RESID 59 (S): CA 56.290 56.290 57.976 -1.686 RESID 59 (S): CB 60.930 60.930 63.123 -2.193 RESID 59 (S): H 8.334 8.334 8.534 -0.200 RESID 60 (D): N 122.124 122.124 124.622 -2.498 RESID 60 (D): HA 4.512 4.512 4.860 -0.348 RESID 60 (D): C 173.550 173.550 174.603 -1.053 RESID 60 (D): CA 51.916 51.916 54.411 -2.495 RESID 60 (D): CB 38.264 38.264 43.319 -5.055 RESID 60 (D): H 8.278 8.278 8.385 -0.107 RESID 61 (L): N 121.450 121.450 122.007 -0.557 RESID 61 (L): HA 4.223 4.223 4.600 -0.377 RESID 61 (L): C 174.603 174.603 176.087 -1.484 RESID 61 (L): CA 52.640 52.640 55.132 -2.492 RESID 61 (L): CB 39.502 39.502 42.995 -3.493 RESID 61 (L): H 7.931 7.931 8.454 -0.523 RESID 62 (L): N 122.042 122.042 118.245 3.797 RESID 62 (L): HA 4.273 4.273 4.777 -0.504 RESID 62 (L): C 174.372 174.372 175.495 -1.123 RESID 62 (L): CA 52.339 52.339 53.928 -1.589 RESID 62 (L): CB 39.426 39.426 43.078 -3.652 RESID 62 (L): H 8.023 8.023 7.750 0.273 RESID 63 (K): N 122.782 122.782 119.680 3.102 RESID 63 (K): HA 4.349 4.349 4.569 -0.220 RESID 63 (K): C 173.936 173.936 177.436 -3.500 RESID 63 (K): CA 53.305 53.305 55.336 -2.031 RESID 63 (K): CB 30.305 30.305 34.308 -4.003 RESID 63 (K): H 8.145 8.145 8.311 -0.166 RESID 64 (T): N 115.478 115.478 116.166 -0.688 RESID 64 (T): HA 4.298 4.298 4.354 -0.056 RESID 64 (T): C 171.473 171.473 174.101 -2.628 RESID 64 (T): CA 58.943 58.943 61.240 -2.297 RESID 64 (T): CB 67.038 67.038 67.758 -0.720 RESID 64 (T): H 8.196 8.196 8.631 -0.435 RESID 65 (D): N 122.013 122.013 123.373 -1.360 RESID 65 (D): C 173.191 173.191 175.593 -2.402 RESID 65 (D): CA 51.628 51.628 53.799 -2.171 RESID 65 (D): CB 38.495 38.495 41.198 -2.703 RESID 65 (D): H 8.307 8.307 7.931 0.376 RESID 66 (E): N 121.260 121.260 123.872 -2.612 RESID 66 (E): HA 4.235 4.235 4.400 -0.165 RESID 66 (E): C 172.706 172.706 177.449 -4.743 RESID 66 (E): CA 53.881 53.881 56.159 -2.278 RESID 66 (E): CB 27.731 27.731 30.313 -2.582 RESID 66 (E): H 8.216 8.216 8.407 -0.191 N HA C CA CB H RESID 1 (M): -0.959 -0.431 -1.144 -2.446 -2.756 0.096 RESID 2 (S): 0.329 -0.158 -2.206 -2.000 -3.167 0.394 RESID 3 (K): -0.178 0.336 -2.476 -2.199 -1.240 -0.264 RESID 4 (L): 2.527 0.293 -1.252 -4.466 -2.344 0.512 RESID 5 (F): 10.613 -0.510 ----- -0.198 -3.484 1.356 RESID 6 (L): ----- -1.285 -0.504 -0.590 -3.090 ----- RESID 7 (D): -1.578 -0.424 -2.275 -1.278 -4.222 -0.040 RESID 8 (E): -2.336 -0.176 -1.876 -3.352 -2.018 -1.122 RESID 9 (L): 1.291 -0.533 -2.678 -2.659 -3.038 -0.675 RESID 10 (P): ----- -0.170 -1.917 -2.743 -3.401 ----- RESID 11 (E): 7.652 -0.445 -3.060 -0.792 -3.350 0.130 RESID 12 (S): -4.046 -0.425 -2.443 -2.137 -4.093 0.384 RESID 13 (L): 2.409 -0.117 -2.402 -2.901 -2.503 -1.154 RESID 14 (S): -0.281 -0.519 -1.024 -2.983 -3.093 -0.035 RESID 15 (R): 0.224 -0.266 -1.760 -2.420 -2.936 0.548 RESID 16 (K): -0.793 -0.193 -1.643 -1.560 -2.182 -0.426 RESID 17 (I): 0.971 -1.044 -2.459 -1.903 -3.357 -0.504 RESID 18 (G): 0.419 ----- -2.489 -2.980 ----- -0.006 RESID 19 (T): -2.090 -0.262 -3.178 -1.531 -2.626 0.066 RESID 20 (V): 1.513 -0.195 -2.732 -2.387 -2.497 -0.275 RESID 21 (V): 0.250 -0.173 -2.744 -4.119 -1.857 0.121 RESID 22 (R): -1.565 -0.111 -3.107 -2.781 -2.689 0.040 RESID 23 (V): -2.950 0.055 -3.247 -4.235 -2.718 -0.887 RESID 24 (L): 0.597 0.058 -3.791 -2.778 -0.891 0.998 RESID 25 (P): ----- 0.228 -0.414 -0.862 -2.942 ----- RESID 26 (S): -1.922 0.021 -2.843 -1.986 -4.110 0.184 RESID 27 (S): -2.774 0.052 -2.000 -1.899 -1.362 0.736 RESID 28 (L): 4.462 0.291 -2.409 -1.236 -3.473 -0.020 RESID 29 (E): -4.477 0.306 -3.547 -3.171 -2.354 0.896 RESID 30 (I): 3.436 0.070 -2.885 -2.523 -2.962 -0.582 RESID 31 (F): -1.273 0.022 -3.066 1.352 -1.412 1.226 RESID 32 (E): -0.548 -1.587 -4.607 -2.539 -1.644 -0.698 RESID 33 (E): 0.332 -0.233 -1.957 -0.961 -3.035 0.289 RESID 34 (L): -0.912 0.184 -4.353 -2.161 -2.695 0.992 RESID 35 (Y): 2.695 -0.086 -4.275 -1.451 -1.182 -0.041 RESID 36 (K): -3.928 0.112 -1.662 -1.586 -2.249 1.335 RESID 37 (Y): -0.128 0.063 -1.784 -2.717 -2.564 0.757 RESID 38 (A): 1.528 -0.371 -3.568 -2.780 -0.693 0.461 RESID 39 (L): -1.882 -0.197 -2.135 -3.236 -2.353 0.340 RESID 40 (N): -1.893 -0.089 -4.670 -3.912 -2.086 -0.226 RESID 41 (E): 1.974 0.012 -3.110 -3.659 -1.733 0.248 RESID 42 (N): 2.107 0.053 -2.768 -3.885 -2.855 0.353 RESID 43 (S): 0.751 -0.341 -1.267 -1.714 -4.326 0.385 RESID 44 (N): 2.448 0.183 -1.487 -2.976 -2.161 -0.176 RESID 45 (D): -1.533 -0.184 -2.978 -3.112 -3.095 -0.380 RESID 46 (R): 0.685 -0.168 -0.898 -2.470 -2.589 -0.123 RESID 47 (S): 1.108 0.075 -1.735 -2.630 -2.728 0.135 RESID 48 (E): 2.754 -0.202 -2.028 -2.027 -3.139 -0.092 RESID 49 (H): 0.477 -0.430 -2.194 -1.960 -3.192 -0.244 RESID 50 (H): -1.040 -0.250 -2.328 -2.781 -1.859 -0.715 RESID 51 (K): -3.290 -0.220 -2.028 -3.252 -2.314 -0.318 RESID 52 (K): 2.021 -0.125 -2.671 -1.982 -2.793 0.281 RESID 53 (P): ----- -0.183 -2.422 -2.531 -1.792 ----- RESID 54 (R): -1.201 -0.358 -1.702 -1.796 -5.321 0.519 RESID 55 (I): 0.266 -0.178 -1.769 -3.211 -3.285 -0.260 RESID 56 (D): -4.187 -0.118 -2.750 -2.338 -2.788 -0.173 RESID 57 (D): -2.435 0.224 -1.004 -3.493 -2.167 -0.563 RESID 58 (S): 0.559 ----- -1.839 -1.868 -2.507 0.048 RESID 59 (S): -2.599 ----- -2.106 -1.686 -2.193 -0.200 RESID 60 (D): -2.498 -0.348 -1.053 -2.495 -5.055 -0.107 RESID 61 (L): -0.557 -0.377 -1.484 -2.492 -3.493 -0.523 RESID 62 (L): 3.797 -0.504 -1.123 -1.589 -3.652 0.273 RESID 63 (K): 3.102 -0.220 -3.500 -2.031 -4.003 -0.166 RESID 64 (T): -0.688 -0.056 -2.628 -2.297 -0.720 -0.435 RESID 65 (D): -1.360 ----- -2.402 -2.171 -2.703 0.376 RESID 66 (E): -2.612 -0.165 -4.743 -2.278 -2.582 -0.191 DATA CS_STAT_INFO N RMS: 2.674 ppm Count: 62 Average Difference: -0.045 +/- 2.695 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 64 Average Difference: 0.185 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 2.564 ppm Count: 66 Average Difference: 2.376 +/- 0.971 ppm DATA CS_STAT_INFO CA RMS: 2.523 ppm Count: 67 Average Difference: 2.330 +/- 0.975 ppm DATA CS_STAT_INFO CB RMS: 2.876 ppm Count: 66 Average Difference: 2.722 +/- 0.934 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 62 Average Difference: -0.046 +/- 0.548 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 0 (M): C 173.346 173.346 175.414 -2.068 RESID 0 (M): CA 52.930 52.930 56.113 -3.183 RESID 0 (M): CB 29.966 29.966 33.466 -3.500 RESID 1 (M): N 121.822 121.822 118.306 3.516 RESID 1 (M): HA 4.378 4.378 4.659 -0.281 RESID 1 (M): C 173.585 173.585 175.974 -2.389 RESID 1 (M): CA 52.943 52.943 54.965 -2.022 RESID 1 (M): CB 30.112 30.112 32.909 -2.797 RESID 1 (M): H 8.553 8.553 8.324 0.229 RESID 2 (S): N 117.291 117.291 116.889 0.402 RESID 2 (S): HA 4.402 4.402 4.538 -0.136 RESID 2 (S): C 171.427 171.427 174.106 -2.679 RESID 2 (S): CA 55.920 55.920 57.916 -1.996 RESID 2 (S): CB 61.033 61.033 63.060 -2.027 RESID 2 (S): H 8.337 8.337 8.141 0.196 RESID 3 (K): N 121.932 121.932 123.512 -1.580 RESID 3 (K): HA 4.282 4.282 3.969 0.313 RESID 3 (K): C 173.822 173.822 175.158 -1.336 RESID 3 (K): CA 53.556 53.556 56.827 -3.271 RESID 3 (K): CB 30.569 30.569 30.871 -0.302 RESID 3 (K): H 8.216 8.216 8.724 -0.508 RESID 4 (L): N 123.131 123.131 121.897 1.234 RESID 4 (L): HA 4.310 4.310 4.304 0.006 RESID 4 (L): C 176.226 176.226 175.387 0.839 RESID 4 (L): CA 52.753 52.753 54.863 -2.110 RESID 4 (L): CB 39.626 39.626 39.456 0.170 RESID 4 (L): H 8.301 8.301 8.597 -0.296 RESID 5 (F): N 122.547 122.547 115.566 6.981 RESID 5 (F): HA 4.313 4.313 4.605 -0.292 RESID 5 (F): CA 56.963 56.963 57.977 -1.014 RESID 5 (F): CB 35.205 35.205 39.007 -3.802 RESID 5 (F): H 8.764 8.764 7.286 1.478 RESID 6 (L): HA 3.079 3.079 4.225 -1.146 RESID 6 (L): C 175.830 175.830 177.150 -1.320 RESID 6 (L): CA 54.075 54.075 56.738 -2.663 RESID 6 (L): CB 38.429 38.429 42.361 -3.933 RESID 7 (D): N 116.164 116.164 117.811 -1.647 RESID 7 (D): HA 4.294 4.294 4.671 -0.377 RESID 7 (D): C 174.240 174.240 175.718 -1.478 RESID 7 (D): CA 53.201 53.201 54.862 -1.661 RESID 7 (D): CB 37.826 37.826 40.200 -2.374 RESID 7 (D): H 7.488 7.488 8.176 -0.688 RESID 8 (E): N 116.711 116.711 119.325 -2.614 RESID 8 (E): HA 4.296 4.296 4.527 -0.231 RESID 8 (E): C 173.322 173.322 175.200 -1.878 RESID 8 (E): CA 53.231 53.231 56.395 -3.164 RESID 8 (E): CB 27.333 27.333 30.176 -2.843 RESID 8 (E): H 7.496 7.496 8.134 -0.638 RESID 9 (L): N 117.751 117.751 116.179 1.572 RESID 9 (L): HA 4.313 4.313 4.841 -0.528 RESID 9 (L): C 171.541 171.541 174.166 -2.625 RESID 9 (L): CA 49.264 49.264 52.259 -2.995 RESID 9 (L): CB 38.581 38.581 41.727 -3.147 RESID 9 (L): H 6.803 6.803 7.497 -0.694 RESID 10 (P): HA 4.311 4.311 4.351 -0.040 RESID 10 (P): C 174.746 174.746 177.357 -2.611 RESID 10 (P): CA 60.083 60.083 62.603 -2.520 RESID 10 (P): CB 29.131 29.131 32.637 -3.506 RESID 11 (E): N 125.693 125.693 118.654 7.039 RESID 11 (E): HA 3.854 3.854 4.168 -0.314 RESID 11 (E): C 175.180 175.180 178.571 -3.391 RESID 11 (E): CA 57.035 57.035 58.485 -1.450 RESID 11 (E): CB 26.761 26.761 29.877 -3.116 RESID 11 (E): H 8.777 8.777 8.714 0.063 RESID 12 (S): N 111.734 111.734 115.892 -4.158 RESID 12 (S): HA 3.884 3.884 4.215 -0.331 RESID 12 (S): C 173.687 173.687 176.435 -2.748 RESID 12 (S): CA 58.230 58.230 60.969 -2.739 RESID 12 (S): CB 58.977 58.977 62.865 -3.888 RESID 12 (S): H 8.563 8.563 8.253 0.310 RESID 13 (L): N 122.925 122.925 121.175 1.750 RESID 13 (L): HA 4.081 4.081 4.156 -0.075 RESID 13 (L): C 175.385 175.385 178.650 -3.265 RESID 13 (L): CA 54.057 54.057 57.195 -3.138 RESID 13 (L): CB 39.498 39.498 42.023 -2.525 RESID 13 (L): H 6.828 6.828 7.895 -1.067 RESID 14 (S): N 114.839 114.839 114.079 0.760 RESID 14 (S): HA 3.585 3.585 4.087 -0.502 RESID 14 (S): C 175.435 175.435 176.902 -1.467 RESID 14 (S): CA 58.835 58.835 61.472 -2.637 RESID 14 (S): CB 59.345 59.345 62.747 -3.402 RESID 14 (S): H 8.266 8.266 7.699 0.567 RESID 15 (R): N 121.474 121.474 120.011 1.463 RESID 15 (R): HA 3.897 3.897 4.046 -0.149 RESID 15 (R): C 176.749 176.749 178.442 -1.693 RESID 15 (R): CA 56.827 56.827 59.636 -2.809 RESID 15 (R): CB 27.154 27.154 30.391 -3.237 RESID 15 (R): H 8.385 8.385 7.623 0.762 RESID 16 (K): N 119.494 119.494 118.891 0.603 RESID 16 (K): HA 3.947 3.947 4.199 -0.252 RESID 16 (K): C 177.319 177.319 178.715 -1.396 RESID 16 (K): CA 57.412 57.412 58.660 -1.248 RESID 16 (K): CB 30.432 30.432 31.915 -1.483 RESID 16 (K): H 7.269 7.269 7.837 -0.568 RESID 17 (I): N 120.972 120.972 120.924 0.048 RESID 17 (I): HA 2.813 2.813 3.861 -1.048 RESID 17 (I): C 175.324 175.324 177.841 -2.517 RESID 17 (I): CA 63.012 63.012 64.747 -1.735 RESID 17 (I): CB 34.710 34.710 37.847 -3.137 RESID 17 (I): H 7.993 7.993 7.647 0.346 RESID 18 (G): N 106.894 106.894 106.620 0.274 RESID 18 (G): C 173.161 173.161 175.901 -2.740 RESID 18 (G): CA 44.450 44.450 47.637 -3.187 RESID 18 (G): H 8.259 8.259 8.341 -0.082 RESID 19 (T): N 113.696 113.696 115.216 -1.520 RESID 19 (T): HA 3.946 3.946 4.201 -0.255 RESID 19 (T): C 173.081 173.081 176.061 -2.980 RESID 19 (T): CA 62.984 62.984 64.539 -1.555 RESID 19 (T): CB 66.403 66.403 69.093 -2.690 RESID 19 (T): H 7.502 7.502 7.542 -0.040 RESID 20 (V): N 123.120 123.120 120.409 2.711 RESID 20 (V): HA 3.649 3.649 4.036 -0.387 RESID 20 (V): C 174.858 174.858 177.773 -2.915 RESID 20 (V): CA 62.761 62.761 64.329 -1.568 RESID 20 (V): CB 29.222 29.222 31.783 -2.561 RESID 20 (V): H 7.168 7.168 7.382 -0.214 RESID 21 (V): N 119.729 119.729 121.016 -1.287 RESID 21 (V): HA 3.541 3.541 3.758 -0.217 RESID 21 (V): C 174.410 174.410 177.831 -3.421 RESID 21 (V): CA 61.966 61.966 65.568 -3.602 RESID 21 (V): CB 29.360 29.360 31.055 -1.695 RESID 21 (V): H 8.129 8.129 8.696 -0.567 RESID 22 (R): N 116.239 116.239 119.076 -2.837 RESID 22 (R): HA 3.952 3.952 4.068 -0.116 RESID 22 (R): C 174.899 174.899 177.378 -2.479 RESID 22 (R): CA 56.097 56.097 58.850 -2.753 RESID 22 (R): CB 27.473 27.473 30.172 -2.699 RESID 22 (R): H 7.633 7.633 7.797 -0.164 RESID 23 (V): N 115.006 115.006 118.564 -3.558 RESID 23 (V): HA 3.995 3.995 3.944 0.051 RESID 23 (V): C 173.187 173.187 176.427 -3.240 RESID 23 (V): CA 61.107 61.107 64.738 -3.631 RESID 23 (V): CB 29.977 29.977 32.498 -2.521 RESID 23 (V): H 6.886 6.886 7.534 -0.648 RESID 24 (L): N 120.940 120.940 119.817 1.123 RESID 24 (L): HA 4.930 4.930 4.865 0.065 RESID 24 (L): C 171.363 171.363 175.325 -3.962 RESID 24 (L): CA 48.752 48.752 52.604 -3.852 RESID 24 (L): CB 40.669 40.669 43.173 -2.504 RESID 24 (L): H 8.338 8.338 7.296 1.042 RESID 25 (P): HA 4.767 4.767 4.474 0.293 RESID 25 (P): C 176.742 176.742 177.379 -0.637 RESID 25 (P): CA 63.453 63.453 64.709 -1.256 RESID 25 (P): CB 29.004 29.004 31.782 -2.778 RESID 26 (S): N 111.726 111.726 113.318 -1.592 RESID 26 (S): HA 4.422 4.422 4.400 0.022 RESID 26 (S): C 172.811 172.811 176.591 -3.780 RESID 26 (S): CA 57.331 57.331 59.629 -2.298 RESID 26 (S): CB 59.552 59.552 62.506 -2.954 RESID 26 (S): H 8.279 8.279 8.325 -0.046 RESID 27 (S): N 116.503 116.503 120.368 -3.865 RESID 27 (S): HA 4.103 4.103 4.142 -0.039 RESID 27 (S): C 174.324 174.324 176.466 -2.142 RESID 27 (S): CA 58.661 58.661 60.877 -2.216 RESID 27 (S): CB 61.593 61.593 62.998 -1.405 RESID 27 (S): H 8.642 8.642 8.051 0.591 RESID 28 (L): N 126.322 126.322 121.651 4.671 RESID 28 (L): HA 4.281 4.281 4.135 0.146 RESID 28 (L): C 175.385 175.385 178.242 -2.857 RESID 28 (L): CA 56.992 56.992 58.179 -1.187 RESID 28 (L): CB 38.241 38.241 41.757 -3.516 RESID 28 (L): H 7.634 7.634 7.705 -0.071 RESID 29 (E): N 114.812 114.812 119.057 -4.245 RESID 29 (E): HA 4.230 4.230 3.929 0.301 RESID 29 (E): C 175.711 175.711 179.092 -3.381 RESID 29 (E): CA 56.205 56.205 59.167 -2.962 RESID 29 (E): CB 26.903 26.903 29.491 -2.588 RESID 29 (E): H 8.283 8.283 7.591 0.692 RESID 30 (I): N 121.972 121.972 119.417 2.555 RESID 30 (I): HA 3.773 3.773 3.669 0.104 RESID 30 (I): C 175.177 175.177 178.108 -2.931 RESID 30 (I): CA 62.116 62.116 64.575 -2.459 RESID 30 (I): CB 35.018 35.018 37.887 -2.869 RESID 30 (I): H 7.477 7.477 7.530 -0.053 RESID 31 (F): N 117.727 117.727 118.094 -0.367 RESID 31 (F): HA 4.208 4.208 4.162 0.046 RESID 31 (F): C 174.731 174.731 177.846 -3.115 RESID 31 (F): CA 61.035 61.035 60.735 0.300 RESID 31 (F): CB 36.224 36.224 37.844 -1.621 RESID 31 (F): H 8.137 8.137 7.238 0.899 RESID 32 (E): N 118.271 118.271 119.941 -1.670 RESID 32 (E): HA 2.721 2.721 4.262 -1.541 RESID 32 (E): C 174.785 174.785 178.766 -3.981 RESID 32 (E): CA 57.304 57.304 60.339 -3.034 RESID 32 (E): CB 26.997 26.997 29.530 -2.533 RESID 32 (E): H 8.249 8.249 8.564 -0.315 RESID 33 (E): N 119.678 119.678 118.884 0.794 RESID 33 (E): HA 3.887 3.887 4.110 -0.223 RESID 33 (E): C 176.760 176.760 179.027 -2.267 RESID 33 (E): CA 57.241 57.241 58.121 -0.880 RESID 33 (E): CB 26.806 26.806 29.504 -2.698 RESID 33 (E): H 7.971 7.971 7.757 0.214 RESID 34 (L): N 120.144 120.144 121.917 -1.773 RESID 34 (L): HA 4.280 4.280 4.096 0.184 RESID 34 (L): C 174.327 174.327 178.473 -4.146 RESID 34 (L): CA 55.502 55.502 57.775 -2.273 RESID 34 (L): CB 39.354 39.354 42.416 -3.062 RESID 34 (L): H 8.278 8.278 7.555 0.723 RESID 35 (Y): N 119.703 119.703 117.093 2.610 RESID 35 (Y): HA 4.070 4.070 4.209 -0.139 RESID 35 (Y): C 173.298 173.298 177.572 -4.274 RESID 35 (Y): CA 59.098 59.098 60.638 -1.540 RESID 35 (Y): CB 36.534 36.534 37.860 -1.326 RESID 35 (Y): H 8.417 8.417 8.581 -0.164 RESID 36 (K): N 115.392 115.392 119.322 -3.930 RESID 36 (K): HA 3.621 3.621 3.535 0.086 RESID 36 (K): C 176.456 176.456 177.998 -1.542 RESID 36 (K): CA 57.011 57.011 58.413 -1.403 RESID 36 (K): CB 29.694 29.694 32.055 -2.361 RESID 36 (K): H 8.441 8.441 7.162 1.279 RESID 37 (Y): N 120.325 120.325 120.849 -0.524 RESID 37 (Y): HA 4.078 4.078 4.013 0.065 RESID 37 (Y): C 175.043 175.043 176.931 -1.888 RESID 37 (Y): CA 58.971 58.971 61.577 -2.606 RESID 37 (Y): CB 35.875 35.875 38.426 -2.551 RESID 37 (Y): H 8.344 8.344 7.733 0.611 RESID 38 (A): N 121.802 121.802 120.536 1.266 RESID 38 (A): HA 3.746 3.746 4.125 -0.379 RESID 38 (A): C 175.962 175.962 179.178 -3.216 RESID 38 (A): CA 51.780 51.780 54.602 -2.822 RESID 38 (A): CB 17.381 17.381 18.186 -0.805 RESID 38 (A): H 8.291 8.291 7.642 0.649 RESID 39 (L): N 116.563 116.563 117.682 -1.119 RESID 39 (L): HA 3.820 3.820 4.014 -0.194 RESID 39 (L): C 176.020 176.020 179.230 -3.210 RESID 39 (L): CA 54.011 54.011 57.129 -3.118 RESID 39 (L): CB 39.796 39.796 41.904 -2.108 RESID 39 (L): H 7.865 7.865 7.397 0.468 RESID 40 (N): N 115.561 115.561 118.131 -2.570 RESID 40 (N): HA 4.436 4.436 4.474 -0.038 RESID 40 (N): C 173.390 173.390 177.383 -3.993 RESID 40 (N): CA 51.492 51.492 54.914 -3.422 RESID 40 (N): CB 36.401 36.401 38.194 -1.793 RESID 40 (N): H 7.467 7.467 7.866 -0.399 RESID 41 (E): N 120.609 120.609 118.426 2.183 RESID 41 (E): HA 3.986 3.986 3.808 0.178 RESID 41 (E): C 174.161 174.161 177.260 -3.099 RESID 41 (E): CA 54.775 54.775 58.636 -3.861 RESID 41 (E): CB 27.094 27.094 29.014 -1.920 RESID 41 (E): H 7.817 7.817 7.424 0.393 RESID 42 (N): N 118.453 118.453 116.867 1.586 RESID 42 (N): HA 4.618 4.618 4.536 0.082 RESID 42 (N): C 172.912 172.912 175.713 -2.801 RESID 42 (N): CA 50.988 50.988 54.376 -3.388 RESID 42 (N): CB 36.267 36.267 39.209 -2.942 RESID 42 (N): H 8.087 8.087 7.600 0.487 RESID 43 (S): N 115.581 115.581 115.635 -0.054 RESID 43 (S): HA 4.292 4.292 4.394 -0.102 RESID 43 (S): C 172.136 172.136 173.333 -1.197 RESID 43 (S): CA 56.202 56.202 58.854 -2.652 RESID 43 (S): CB 60.909 60.909 63.769 -2.860 RESID 43 (S): H 8.062 8.062 7.696 0.366 RESID 44 (N): N 120.517 120.517 121.286 -0.769 RESID 44 (N): HA 4.617 4.617 4.737 -0.120 RESID 44 (N): C 172.545 172.545 174.160 -1.615 RESID 44 (N): CA 51.174 51.174 53.022 -1.848 RESID 44 (N): CB 36.208 36.208 38.409 -2.201 RESID 44 (N): H 8.329 8.329 8.754 -0.424 RESID 45 (D): N 120.294 120.294 124.056 -3.762 RESID 45 (D): HA 4.500 4.500 4.662 -0.162 RESID 45 (D): C 173.835 173.835 175.770 -1.935 RESID 45 (D): CA 52.030 52.030 54.085 -2.055 RESID 45 (D): CB 38.326 38.326 41.108 -2.782 RESID 45 (D): H 8.220 8.220 8.391 -0.171 RESID 46 (R): N 121.139 121.139 122.269 -1.130 RESID 46 (R): HA 4.274 4.274 4.310 -0.036 RESID 46 (R): C 174.032 174.032 175.559 -1.527 RESID 46 (R): CA 53.425 53.425 56.307 -2.882 RESID 46 (R): CB 27.615 27.615 28.975 -1.360 RESID 46 (R): H 8.180 8.180 8.373 -0.193 RESID 47 (S): N 116.289 116.289 116.641 -0.352 RESID 47 (S): HA 4.269 4.269 4.555 -0.286 RESID 47 (S): C 172.337 172.337 173.071 -0.734 RESID 47 (S): CA 56.379 56.379 58.217 -1.837 RESID 47 (S): CB 60.970 60.970 63.816 -2.846 RESID 47 (S): H 8.236 8.236 8.124 0.112 RESID 48 (E): N 122.019 122.019 124.378 -2.359 RESID 48 (E): HA 4.134 4.134 4.507 -0.373 RESID 48 (E): C 174.002 174.002 174.794 -0.792 RESID 48 (E): CA 54.285 54.285 56.644 -2.359 RESID 48 (E): CB 27.192 27.192 31.573 -4.381 RESID 48 (E): H 8.423 8.423 8.273 0.150 RESID 49 (H): N 119.075 119.075 120.905 -1.830 RESID 49 (H): HA 4.486 4.486 4.927 -0.441 RESID 49 (H): C 172.663 172.663 174.074 -1.411 RESID 49 (H): CA 53.775 53.775 56.274 -2.499 RESID 49 (H): CB 27.714 27.714 30.607 -2.893 RESID 49 (H): H 8.117 8.117 8.460 -0.343 RESID 50 (H): N 119.483 119.483 122.950 -3.467 RESID 50 (H): HA 4.538 4.538 4.752 -0.214 RESID 50 (H): C 172.355 172.355 174.759 -2.404 RESID 50 (H): CA 53.433 53.433 55.395 -1.962 RESID 50 (H): CB 27.694 27.694 31.193 -3.499 RESID 50 (H): H 8.068 8.068 8.540 -0.472 RESID 51 (K): N 122.136 122.136 125.239 -3.103 RESID 51 (K): HA 4.215 4.215 4.154 0.061 RESID 51 (K): C 173.474 173.474 175.611 -2.137 RESID 51 (K): CA 53.445 53.445 56.674 -3.229 RESID 51 (K): CB 30.329 30.329 32.492 -2.163 RESID 51 (K): H 8.121 8.121 8.594 -0.473 RESID 52 (K): N 124.022 124.022 122.711 1.311 RESID 52 (K): HA 4.508 4.508 4.332 0.176 RESID 52 (K): C 171.685 171.685 174.079 -2.394 RESID 52 (K): CA 51.516 51.516 56.849 -5.333 RESID 52 (K): CB 29.818 29.818 32.847 -3.029 RESID 52 (K): H 8.262 8.262 8.346 -0.084 RESID 53 (P): HA 4.340 4.340 4.416 -0.076 RESID 53 (P): C 173.830 173.830 176.171 -2.341 RESID 53 (P): CA 60.496 60.496 63.513 -3.017 RESID 53 (P): CB 29.444 29.444 30.739 -1.295 RESID 54 (R): N 121.870 121.870 122.296 -0.426 RESID 54 (R): HA 4.279 4.279 4.567 -0.288 RESID 54 (R): C 173.560 173.560 175.895 -2.335 RESID 54 (R): CA 53.172 53.172 54.918 -1.746 RESID 54 (R): CB 28.273 28.273 32.650 -4.377 RESID 54 (R): H 8.396 8.396 8.109 0.287 RESID 55 (I): N 122.683 122.683 119.560 3.123 RESID 55 (I): HA 4.117 4.117 4.328 -0.211 RESID 55 (I): C 173.034 173.034 175.487 -2.453 RESID 55 (I): CA 58.378 58.378 61.435 -3.058 RESID 55 (I): CB 36.113 36.113 39.184 -3.071 RESID 55 (I): H 8.258 8.258 8.535 -0.277 RESID 56 (D): N 123.975 123.975 124.970 -0.995 RESID 56 (D): HA 4.581 4.581 4.656 -0.075 RESID 56 (D): C 172.780 172.780 175.218 -2.438 RESID 56 (D): CA 51.525 51.525 54.367 -2.842 RESID 56 (D): CB 38.460 38.460 42.101 -3.641 RESID 56 (D): H 8.364 8.364 8.861 -0.497 RESID 57 (D): N 121.471 121.471 118.636 2.835 RESID 57 (D): HA 4.563 4.563 4.779 -0.216 RESID 57 (D): C 173.851 173.851 175.449 -1.598 RESID 57 (D): CA 51.586 51.586 55.200 -3.614 RESID 57 (D): CB 38.468 38.468 41.314 -2.846 RESID 57 (D): H 8.393 8.393 7.850 0.543 RESID 58 (S): N 116.207 116.207 117.508 -1.301 RESID 58 (S): C 172.389 172.389 173.831 -1.442 RESID 58 (S): CA 56.129 56.129 58.361 -2.232 RESID 58 (S): CB 60.945 60.945 64.780 -3.835 RESID 58 (S): H 8.331 8.331 8.332 -0.001 RESID 59 (S): N 117.805 117.805 117.593 0.212 RESID 59 (S): C 171.778 171.778 173.558 -1.780 RESID 59 (S): CA 56.290 56.290 57.668 -1.378 RESID 59 (S): CB 60.930 60.930 64.165 -3.235 RESID 59 (S): H 8.334 8.334 8.045 0.289 RESID 60 (D): N 122.124 122.124 124.194 -2.070 RESID 60 (D): HA 4.512 4.512 4.419 0.093 RESID 60 (D): C 173.550 173.550 176.095 -2.545 RESID 60 (D): CA 51.916 51.916 54.692 -2.776 RESID 60 (D): CB 38.264 38.264 40.605 -2.341 RESID 60 (D): H 8.278 8.278 8.618 -0.340 RESID 61 (L): N 121.450 121.450 118.314 3.136 RESID 61 (L): HA 4.223 4.223 3.963 0.260 RESID 61 (L): C 174.603 174.603 175.466 -0.863 RESID 61 (L): CA 52.640 52.640 54.922 -2.282 RESID 61 (L): CB 39.502 39.502 42.501 -2.999 RESID 61 (L): H 7.931 7.931 7.958 -0.027 RESID 62 (L): N 122.042 122.042 124.005 -1.963 RESID 62 (L): HA 4.273 4.273 4.650 -0.377 RESID 62 (L): C 174.372 174.372 176.199 -1.827 RESID 62 (L): CA 52.339 52.339 54.877 -2.538 RESID 62 (L): CB 39.426 39.426 41.921 -2.495 RESID 62 (L): H 8.023 8.023 8.467 -0.444 RESID 63 (K): N 122.782 122.782 122.466 0.316 RESID 63 (K): HA 4.349 4.349 4.679 -0.330 RESID 63 (K): C 173.936 173.936 176.277 -2.341 RESID 63 (K): CA 53.305 53.305 55.547 -2.242 RESID 63 (K): CB 30.305 30.305 33.648 -3.342 RESID 63 (K): H 8.145 8.145 8.084 0.061 RESID 64 (T): N 115.478 115.478 114.967 0.511 RESID 64 (T): HA 4.298 4.298 4.533 -0.235 RESID 64 (T): C 171.473 171.473 173.762 -2.289 RESID 64 (T): CA 58.943 58.943 62.162 -3.219 RESID 64 (T): CB 67.038 67.038 68.890 -1.852 RESID 64 (T): H 8.196 8.196 8.217 -0.021 RESID 65 (D): N 122.013 122.013 121.876 0.137 RESID 65 (D): C 173.191 173.191 174.993 -1.802 RESID 65 (D): CA 51.628 51.628 54.035 -2.406 RESID 65 (D): CB 38.495 38.495 40.864 -2.369 RESID 65 (D): H 8.307 8.307 8.090 0.217 RESID 66 (E): N 121.260 121.260 120.202 1.058 RESID 66 (E): HA 4.235 4.235 4.254 -0.019 RESID 66 (E): C 172.706 172.706 175.875 -3.169 RESID 66 (E): CA 53.881 53.881 57.669 -3.788 RESID 66 (E): CB 27.731 27.731 30.340 -2.609 RESID 66 (E): H 8.216 8.216 8.032 0.184 N HA C CA CB H RESID 1 (M): 3.516 -0.281 -2.389 -2.022 -2.797 0.229 RESID 2 (S): 0.402 -0.136 -2.679 -1.996 -2.027 0.196 RESID 3 (K): -1.580 0.313 -1.336 -3.271 -0.302 -0.508 RESID 4 (L): 1.234 0.006 0.839 -2.110 0.170 -0.296 RESID 5 (F): 6.981 -0.292 ----- -1.014 -3.802 1.478 RESID 6 (L): ----- -1.146 -1.320 -2.663 -3.933 ----- RESID 7 (D): -1.647 -0.377 -1.478 -1.661 -2.374 -0.688 RESID 8 (E): -2.614 -0.231 -1.878 -3.164 -2.843 -0.638 RESID 9 (L): 1.572 -0.528 -2.625 -2.995 -3.147 -0.694 RESID 10 (P): ----- -0.040 -2.611 -2.520 -3.506 ----- RESID 11 (E): 7.039 -0.314 -3.391 -1.450 -3.116 0.063 RESID 12 (S): -4.158 -0.331 -2.748 -2.739 -3.888 0.310 RESID 13 (L): 1.750 -0.075 -3.265 -3.138 -2.525 -1.067 RESID 14 (S): 0.760 -0.502 -1.467 -2.637 -3.402 0.567 RESID 15 (R): 1.463 -0.149 -1.693 -2.809 -3.237 0.762 RESID 16 (K): 0.603 -0.252 -1.396 -1.248 -1.483 -0.568 RESID 17 (I): 0.048 -1.048 -2.517 -1.735 -3.137 0.346 RESID 18 (G): 0.274 ----- -2.740 -3.187 ----- -0.082 RESID 19 (T): -1.520 -0.255 -2.980 -1.555 -2.690 -0.040 RESID 20 (V): 2.711 -0.387 -2.915 -1.568 -2.561 -0.214 RESID 21 (V): -1.287 -0.217 -3.421 -3.602 -1.695 -0.567 RESID 22 (R): -2.837 -0.116 -2.479 -2.753 -2.699 -0.164 RESID 23 (V): -3.558 0.051 -3.240 -3.631 -2.521 -0.648 RESID 24 (L): 1.123 0.065 -3.962 -3.852 -2.504 1.042 RESID 25 (P): ----- 0.293 -0.637 -1.256 -2.778 ----- RESID 26 (S): -1.592 0.022 -3.780 -2.298 -2.954 -0.046 RESID 27 (S): -3.865 -0.039 -2.142 -2.216 -1.405 0.591 RESID 28 (L): 4.671 0.146 -2.857 -1.187 -3.516 -0.071 RESID 29 (E): -4.245 0.301 -3.381 -2.962 -2.588 0.692 RESID 30 (I): 2.555 0.104 -2.931 -2.459 -2.869 -0.053 RESID 31 (F): -0.367 0.046 -3.115 0.300 -1.621 0.899 RESID 32 (E): -1.670 -1.541 -3.981 -3.034 -2.533 -0.315 RESID 33 (E): 0.794 -0.223 -2.267 -0.880 -2.698 0.214 RESID 34 (L): -1.773 0.184 -4.146 -2.273 -3.062 0.723 RESID 35 (Y): 2.610 -0.139 -4.274 -1.540 -1.326 -0.164 RESID 36 (K): -3.930 0.086 -1.542 -1.403 -2.361 1.279 RESID 37 (Y): -0.524 0.065 -1.888 -2.606 -2.551 0.611 RESID 38 (A): 1.266 -0.379 -3.216 -2.822 -0.805 0.649 RESID 39 (L): -1.119 -0.194 -3.210 -3.118 -2.108 0.468 RESID 40 (N): -2.570 -0.038 -3.993 -3.422 -1.793 -0.399 RESID 41 (E): 2.183 0.178 -3.099 -3.861 -1.920 0.393 RESID 42 (N): 1.586 0.082 -2.801 -3.388 -2.942 0.487 RESID 43 (S): -0.054 -0.102 -1.197 -2.652 -2.860 0.366 RESID 44 (N): -0.769 -0.120 -1.615 -1.848 -2.201 -0.424 RESID 45 (D): -3.762 -0.162 -1.935 -2.055 -2.782 -0.171 RESID 46 (R): -1.130 -0.036 -1.527 -2.882 -1.360 -0.193 RESID 47 (S): -0.352 -0.286 -0.734 -1.837 -2.846 0.112 RESID 48 (E): -2.359 -0.373 -0.792 -2.359 -4.381 0.150 RESID 49 (H): -1.830 -0.441 -1.411 -2.499 -2.893 -0.343 RESID 50 (H): -3.467 -0.214 -2.404 -1.962 -3.499 -0.472 RESID 51 (K): -3.103 0.061 -2.137 -3.229 -2.163 -0.473 RESID 52 (K): 1.311 0.176 -2.394 -5.333 -3.029 -0.084 RESID 53 (P): ----- -0.076 -2.341 -3.017 -1.295 ----- RESID 54 (R): -0.426 -0.288 -2.335 -1.746 -4.377 0.287 RESID 55 (I): 3.123 -0.211 -2.453 -3.058 -3.071 -0.277 RESID 56 (D): -0.995 -0.075 -2.438 -2.842 -3.641 -0.497 RESID 57 (D): 2.835 -0.216 -1.598 -3.614 -2.846 0.543 RESID 58 (S): -1.301 ----- -1.442 -2.232 -3.835 -0.001 RESID 59 (S): 0.212 ----- -1.780 -1.378 -3.235 0.289 RESID 60 (D): -2.070 0.093 -2.545 -2.776 -2.341 -0.340 RESID 61 (L): 3.136 0.260 -0.863 -2.282 -2.999 -0.027 RESID 62 (L): -1.963 -0.377 -1.827 -2.538 -2.495 -0.444 RESID 63 (K): 0.316 -0.330 -2.341 -2.242 -3.342 0.061 RESID 64 (T): 0.511 -0.235 -2.289 -3.219 -1.852 -0.021 RESID 65 (D): 0.137 ----- -1.802 -2.406 -2.369 0.217 RESID 66 (E): 1.058 -0.019 -3.169 -3.788 -2.609 0.184 DATA CS_STAT_INFO N RMS: 2.482 ppm Count: 62 Average Difference: 0.107 +/- 2.500 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 64 Average Difference: 0.158 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 2.526 ppm Count: 66 Average Difference: 2.339 +/- 0.959 ppm DATA CS_STAT_INFO CA RMS: 2.641 ppm Count: 67 Average Difference: 2.488 +/- 0.893 ppm DATA CS_STAT_INFO CB RMS: 2.771 ppm Count: 66 Average Difference: 2.631 +/- 0.875 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 62 Average Difference: -0.052 +/- 0.512 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 0 (M): C 173.346 173.346 175.654 -2.308 RESID 0 (M): CA 52.930 52.930 55.381 -2.451 RESID 0 (M): CB 29.966 29.966 31.163 -1.197 RESID 1 (M): N 121.822 121.822 122.193 -0.371 RESID 1 (M): HA 4.378 4.378 4.773 -0.395 RESID 1 (M): C 173.585 173.585 176.947 -3.362 RESID 1 (M): CA 52.943 52.943 54.785 -1.841 RESID 1 (M): CB 30.112 30.112 34.879 -4.767 RESID 1 (M): H 8.553 8.553 8.329 0.224 RESID 2 (S): N 117.291 117.291 118.323 -1.032 RESID 2 (S): HA 4.402 4.402 4.770 -0.368 RESID 2 (S): C 171.427 171.427 173.563 -2.136 RESID 2 (S): CA 55.920 55.920 58.666 -2.746 RESID 2 (S): CB 61.033 61.033 62.134 -1.101 RESID 2 (S): H 8.337 8.337 8.652 -0.315 RESID 3 (K): N 121.932 121.932 123.814 -1.882 RESID 3 (K): HA 4.282 4.282 4.521 -0.239 RESID 3 (K): C 173.822 173.822 175.930 -2.108 RESID 3 (K): CA 53.556 53.556 57.097 -3.541 RESID 3 (K): CB 30.569 30.569 33.348 -2.779 RESID 3 (K): H 8.216 8.216 8.325 -0.109 RESID 4 (L): N 123.131 123.131 121.722 1.409 RESID 4 (L): HA 4.310 4.310 4.224 0.086 RESID 4 (L): C 176.226 176.226 178.466 -2.240 RESID 4 (L): CA 52.753 52.753 57.016 -4.263 RESID 4 (L): CB 39.626 39.626 42.289 -2.663 RESID 4 (L): H 8.301 8.301 8.358 -0.057 RESID 5 (F): N 122.547 122.547 120.405 2.142 RESID 5 (F): HA 4.313 4.313 4.268 0.045 RESID 5 (F): CA 56.963 56.963 61.325 -4.362 RESID 5 (F): CB 35.205 35.205 38.616 -3.411 RESID 5 (F): H 8.764 8.764 8.262 0.502 RESID 6 (L): HA 3.079 3.079 4.079 -1.000 RESID 6 (L): C 175.830 175.830 178.220 -2.390 RESID 6 (L): CA 54.075 54.075 57.404 -3.329 RESID 6 (L): CB 38.429 38.429 41.519 -3.090 RESID 7 (D): N 116.164 116.164 118.231 -2.067 RESID 7 (D): HA 4.294 4.294 4.414 -0.120 RESID 7 (D): C 174.240 174.240 176.602 -2.362 RESID 7 (D): CA 53.201 53.201 56.334 -3.133 RESID 7 (D): CB 37.826 37.826 40.860 -3.034 RESID 7 (D): H 7.488 7.488 7.691 -0.203 RESID 8 (E): N 116.711 116.711 118.128 -1.417 RESID 8 (E): HA 4.296 4.296 4.295 0.001 RESID 8 (E): C 173.322 173.322 175.689 -2.367 RESID 8 (E): CA 53.231 53.231 55.749 -2.518 RESID 8 (E): CB 27.333 27.333 29.257 -1.924 RESID 8 (E): H 7.496 7.496 7.700 -0.204 RESID 9 (L): N 117.751 117.751 120.484 -2.733 RESID 9 (L): HA 4.313 4.313 4.664 -0.351 RESID 9 (L): C 171.541 171.541 174.296 -2.755 RESID 9 (L): CA 49.264 49.264 51.483 -2.219 RESID 9 (L): CB 38.581 38.581 43.961 -5.380 RESID 9 (L): H 6.803 6.803 7.493 -0.690 RESID 10 (P): HA 4.311 4.311 4.640 -0.329 RESID 10 (P): C 174.746 174.746 177.626 -2.880 RESID 10 (P): CA 60.083 60.083 62.280 -2.197 RESID 10 (P): CB 29.131 29.131 32.628 -3.497 RESID 11 (E): N 125.693 125.693 122.387 3.306 RESID 11 (E): HA 3.854 3.854 3.940 -0.086 RESID 11 (E): C 175.180 175.180 178.578 -3.398 RESID 11 (E): CA 57.035 57.035 59.877 -2.842 RESID 11 (E): CB 26.761 26.761 28.892 -2.131 RESID 11 (E): H 8.777 8.777 9.004 -0.227 RESID 12 (S): N 111.734 111.734 115.524 -3.790 RESID 12 (S): HA 3.884 3.884 4.238 -0.354 RESID 12 (S): C 173.687 173.687 176.310 -2.623 RESID 12 (S): CA 58.230 58.230 61.292 -3.062 RESID 12 (S): CB 58.977 58.977 62.750 -3.773 RESID 12 (S): H 8.563 8.563 8.343 0.220 RESID 13 (L): N 122.925 122.925 120.576 2.349 RESID 13 (L): HA 4.081 4.081 4.154 -0.073 RESID 13 (L): C 175.385 175.385 178.381 -2.996 RESID 13 (L): CA 54.057 54.057 56.912 -2.855 RESID 13 (L): CB 39.498 39.498 42.061 -2.563 RESID 13 (L): H 6.828 6.828 7.366 -0.538 RESID 14 (S): N 114.839 114.839 114.831 0.008 RESID 14 (S): HA 3.585 3.585 4.098 -0.513 RESID 14 (S): C 175.435 175.435 176.784 -1.349 RESID 14 (S): CA 58.835 58.835 61.959 -3.124 RESID 14 (S): CB 59.345 59.345 62.971 -3.626 RESID 14 (S): H 8.266 8.266 8.680 -0.414 RESID 15 (R): N 121.474 121.474 120.675 0.799 RESID 15 (R): HA 3.897 3.897 4.047 -0.150 RESID 15 (R): C 176.749 176.749 178.694 -1.945 RESID 15 (R): CA 56.827 56.827 59.503 -2.676 RESID 15 (R): CB 27.154 27.154 30.266 -3.112 RESID 15 (R): H 8.385 8.385 7.686 0.699 RESID 16 (K): N 119.494 119.494 119.753 -0.259 RESID 16 (K): HA 3.947 3.947 4.210 -0.263 RESID 16 (K): C 177.319 177.319 179.059 -1.740 RESID 16 (K): CA 57.412 57.412 59.287 -1.875 RESID 16 (K): CB 30.432 30.432 32.498 -2.066 RESID 16 (K): H 7.269 7.269 7.586 -0.317 RESID 17 (I): N 120.972 120.972 120.139 0.833 RESID 17 (I): HA 2.813 2.813 3.660 -0.847 RESID 17 (I): C 175.324 175.324 177.970 -2.646 RESID 17 (I): CA 63.012 63.012 65.538 -2.526 RESID 17 (I): CB 34.710 34.710 37.647 -2.937 RESID 17 (I): H 7.993 7.993 8.845 -0.852 RESID 18 (G): N 106.894 106.894 105.938 0.956 RESID 18 (G): C 173.161 173.161 175.384 -2.223 RESID 18 (G): CA 44.450 44.450 47.511 -3.062 RESID 18 (G): H 8.259 8.259 8.394 -0.135 RESID 19 (T): N 113.696 113.696 115.075 -1.379 RESID 19 (T): HA 3.946 3.946 4.124 -0.178 RESID 19 (T): C 173.081 173.081 176.006 -2.925 RESID 19 (T): CA 62.984 62.984 64.846 -1.862 RESID 19 (T): CB 66.403 66.403 68.789 -2.386 RESID 19 (T): H 7.502 7.502 7.240 0.262 RESID 20 (V): N 123.120 123.120 121.426 1.694 RESID 20 (V): HA 3.649 3.649 3.850 -0.201 RESID 20 (V): C 174.858 174.858 177.738 -2.880 RESID 20 (V): CA 62.761 62.761 65.266 -2.505 RESID 20 (V): CB 29.222 29.222 32.112 -2.890 RESID 20 (V): H 7.168 7.168 8.071 -0.903 RESID 21 (V): N 119.729 119.729 118.425 1.304 RESID 21 (V): HA 3.541 3.541 3.714 -0.173 RESID 21 (V): C 174.410 174.410 176.977 -2.567 RESID 21 (V): CA 61.966 61.966 65.679 -3.713 RESID 21 (V): CB 29.360 29.360 31.357 -1.997 RESID 21 (V): H 8.129 8.129 8.465 -0.336 RESID 22 (R): N 116.239 116.239 118.344 -2.105 RESID 22 (R): HA 3.952 3.952 4.070 -0.118 RESID 22 (R): C 174.899 174.899 177.481 -2.582 RESID 22 (R): CA 56.097 56.097 58.538 -2.441 RESID 22 (R): CB 27.473 27.473 30.100 -2.627 RESID 22 (R): H 7.633 7.633 7.844 -0.211 RESID 23 (V): N 115.006 115.006 117.686 -2.680 RESID 23 (V): HA 3.995 3.995 3.937 0.058 RESID 23 (V): C 173.187 173.187 176.828 -3.641 RESID 23 (V): CA 61.107 61.107 64.882 -3.775 RESID 23 (V): CB 29.977 29.977 32.646 -2.669 RESID 23 (V): H 6.886 6.886 7.887 -1.001 RESID 24 (L): N 120.940 120.940 119.320 1.620 RESID 24 (L): HA 4.930 4.930 4.893 0.037 RESID 24 (L): C 171.363 171.363 174.682 -3.319 RESID 24 (L): CA 48.752 48.752 52.170 -3.418 RESID 24 (L): CB 40.669 40.669 42.570 -1.901 RESID 24 (L): H 8.338 8.338 7.341 0.997 RESID 25 (P): HA 4.767 4.767 4.359 0.408 RESID 25 (P): C 176.742 176.742 177.871 -1.129 RESID 25 (P): CA 63.453 63.453 64.972 -1.519 RESID 25 (P): CB 29.004 29.004 31.824 -2.820 RESID 26 (S): N 111.726 111.726 114.201 -2.475 RESID 26 (S): HA 4.422 4.422 4.249 0.173 RESID 26 (S): C 172.811 172.811 176.399 -3.588 RESID 26 (S): CA 57.331 57.331 60.289 -2.958 RESID 26 (S): CB 59.552 59.552 62.577 -3.025 RESID 26 (S): H 8.279 8.279 8.525 -0.246 RESID 27 (S): N 116.503 116.503 119.106 -2.603 RESID 27 (S): HA 4.103 4.103 4.187 -0.084 RESID 27 (S): C 174.324 174.324 176.019 -1.695 RESID 27 (S): CA 58.661 58.661 60.070 -1.409 RESID 27 (S): CB 61.593 61.593 63.026 -1.433 RESID 27 (S): H 8.642 8.642 7.781 0.861 RESID 28 (L): N 126.322 126.322 122.020 4.302 RESID 28 (L): HA 4.281 4.281 4.259 0.022 RESID 28 (L): C 175.385 175.385 177.695 -2.310 RESID 28 (L): CA 56.992 56.992 57.688 -0.696 RESID 28 (L): CB 38.241 38.241 41.504 -3.263 RESID 28 (L): H 7.634 7.634 7.690 -0.056 RESID 29 (E): N 114.812 114.812 118.407 -3.595 RESID 29 (E): HA 4.230 4.230 3.966 0.264 RESID 29 (E): C 175.711 175.711 178.888 -3.177 RESID 29 (E): CA 56.205 56.205 59.621 -3.416 RESID 29 (E): CB 26.903 26.903 29.285 -2.382 RESID 29 (E): H 8.283 8.283 7.546 0.737 RESID 30 (I): N 121.972 121.972 119.393 2.579 RESID 30 (I): HA 3.773 3.773 3.642 0.131 RESID 30 (I): C 175.177 175.177 178.137 -2.960 RESID 30 (I): CA 62.116 62.116 64.302 -2.186 RESID 30 (I): CB 35.018 35.018 37.673 -2.655 RESID 30 (I): H 7.477 7.477 7.241 0.236 RESID 31 (F): N 117.727 117.727 118.008 -0.281 RESID 31 (F): HA 4.208 4.208 4.215 -0.007 RESID 31 (F): C 174.731 174.731 177.785 -3.054 RESID 31 (F): CA 61.035 61.035 60.247 0.788 RESID 31 (F): CB 36.224 36.224 37.762 -1.538 RESID 31 (F): H 8.137 8.137 7.289 0.848 RESID 32 (E): N 118.271 118.271 120.286 -2.015 RESID 32 (E): HA 2.721 2.721 4.632 -1.911 RESID 32 (E): C 174.785 174.785 178.790 -4.005 RESID 32 (E): CA 57.304 57.304 60.990 -3.686 RESID 32 (E): CB 26.997 26.997 29.537 -2.539 RESID 32 (E): H 8.249 8.249 8.150 0.099 RESID 33 (E): N 119.678 119.678 119.426 0.252 RESID 33 (E): HA 3.887 3.887 4.062 -0.175 RESID 33 (E): C 176.760 176.760 178.943 -2.183 RESID 33 (E): CA 57.241 57.241 58.331 -1.090 RESID 33 (E): CB 26.806 26.806 29.474 -2.668 RESID 33 (E): H 7.971 7.971 7.838 0.133 RESID 34 (L): N 120.144 120.144 121.380 -1.236 RESID 34 (L): HA 4.280 4.280 4.058 0.222 RESID 34 (L): C 174.327 174.327 178.731 -4.404 RESID 34 (L): CA 55.502 55.502 57.992 -2.490 RESID 34 (L): CB 39.354 39.354 42.238 -2.884 RESID 34 (L): H 8.278 8.278 7.517 0.761 RESID 35 (Y): N 119.703 119.703 117.560 2.143 RESID 35 (Y): HA 4.070 4.070 4.201 -0.131 RESID 35 (Y): C 173.298 173.298 177.643 -4.345 RESID 35 (Y): CA 59.098 59.098 60.391 -1.292 RESID 35 (Y): CB 36.534 36.534 37.574 -1.040 RESID 35 (Y): H 8.417 8.417 8.555 -0.138 RESID 36 (K): N 115.392 115.392 119.818 -4.426 RESID 36 (K): HA 3.621 3.621 3.805 -0.184 RESID 36 (K): C 176.456 176.456 178.320 -1.864 RESID 36 (K): CA 57.011 57.011 57.880 -0.869 RESID 36 (K): CB 29.694 29.694 31.759 -2.066 RESID 36 (K): H 8.441 8.441 7.099 1.342 RESID 37 (Y): N 120.325 120.325 120.625 -0.300 RESID 37 (Y): HA 4.078 4.078 4.029 0.049 RESID 37 (Y): C 175.043 175.043 177.096 -2.053 RESID 37 (Y): CA 58.971 58.971 61.859 -2.888 RESID 37 (Y): CB 35.875 35.875 38.500 -2.625 RESID 37 (Y): H 8.344 8.344 8.065 0.279 RESID 38 (A): N 121.802 121.802 120.320 1.482 RESID 38 (A): HA 3.746 3.746 4.122 -0.376 RESID 38 (A): C 175.962 175.962 179.615 -3.653 RESID 38 (A): CA 51.780 51.780 54.692 -2.912 RESID 38 (A): CB 17.381 17.381 18.153 -0.772 RESID 38 (A): H 8.291 8.291 7.949 0.342 RESID 39 (L): N 116.563 116.563 117.690 -1.127 RESID 39 (L): HA 3.820 3.820 4.117 -0.297 RESID 39 (L): C 176.020 176.020 178.233 -2.213 RESID 39 (L): CA 54.011 54.011 56.911 -2.900 RESID 39 (L): CB 39.796 39.796 42.183 -2.387 RESID 39 (L): H 7.865 7.865 7.486 0.379 RESID 40 (N): N 115.561 115.561 116.833 -1.272 RESID 40 (N): HA 4.436 4.436 4.568 -0.132 RESID 40 (N): C 173.390 173.390 177.669 -4.279 RESID 40 (N): CA 51.492 51.492 56.044 -4.552 RESID 40 (N): CB 36.401 36.401 39.090 -2.689 RESID 40 (N): H 7.467 7.467 7.900 -0.433 RESID 41 (E): N 120.609 120.609 120.069 0.540 RESID 41 (E): HA 3.986 3.986 3.973 0.013 RESID 41 (E): C 174.161 174.161 177.994 -3.833 RESID 41 (E): CA 54.775 54.775 58.738 -3.963 RESID 41 (E): CB 27.094 27.094 28.631 -1.537 RESID 41 (E): H 7.817 7.817 8.035 -0.218 RESID 42 (N): N 118.453 118.453 117.281 1.172 RESID 42 (N): HA 4.618 4.618 4.494 0.124 RESID 42 (N): C 172.912 172.912 174.859 -1.947 RESID 42 (N): CA 50.988 50.988 54.119 -3.131 RESID 42 (N): CB 36.267 36.267 38.997 -2.730 RESID 42 (N): H 8.087 8.087 7.803 0.284 RESID 43 (S): N 115.581 115.581 112.964 2.617 RESID 43 (S): HA 4.292 4.292 4.123 0.169 RESID 43 (S): C 172.136 172.136 173.033 -0.897 RESID 43 (S): CA 56.202 56.202 59.618 -3.416 RESID 43 (S): CB 60.909 60.909 62.868 -1.959 RESID 43 (S): H 8.062 8.062 7.904 0.158 RESID 44 (N): N 120.517 120.517 120.981 -0.464 RESID 44 (N): HA 4.617 4.617 4.902 -0.285 RESID 44 (N): C 172.545 172.545 174.165 -1.620 RESID 44 (N): CA 51.174 51.174 52.198 -1.024 RESID 44 (N): CB 36.208 36.208 40.829 -4.621 RESID 44 (N): H 8.329 8.329 8.141 0.188 RESID 45 (D): N 120.294 120.294 119.696 0.598 RESID 45 (D): HA 4.500 4.500 4.818 -0.318 RESID 45 (D): C 173.835 173.835 175.687 -1.852 RESID 45 (D): CA 52.030 52.030 54.771 -2.741 RESID 45 (D): CB 38.326 38.326 41.541 -3.215 RESID 45 (D): H 8.220 8.220 8.654 -0.434 RESID 46 (R): N 121.139 121.139 118.480 2.659 RESID 46 (R): HA 4.274 4.274 4.390 -0.116 RESID 46 (R): C 174.032 174.032 175.121 -1.089 RESID 46 (R): CA 53.425 53.425 55.813 -2.388 RESID 46 (R): CB 27.615 27.615 30.567 -2.953 RESID 46 (R): H 8.180 8.180 8.317 -0.137 RESID 47 (S): N 116.289 116.289 118.266 -1.977 RESID 47 (S): HA 4.269 4.269 4.571 -0.302 RESID 47 (S): C 172.337 172.337 173.988 -1.651 RESID 47 (S): CA 56.379 56.379 58.017 -1.638 RESID 47 (S): CB 60.970 60.970 63.629 -2.659 RESID 47 (S): H 8.236 8.236 8.418 -0.182 RESID 48 (E): N 122.019 122.019 126.515 -4.496 RESID 48 (E): HA 4.134 4.134 4.384 -0.250 RESID 48 (E): C 174.002 174.002 175.570 -1.568 RESID 48 (E): CA 54.285 54.285 55.229 -0.944 RESID 48 (E): CB 27.192 27.192 30.889 -3.696 RESID 48 (E): H 8.423 8.423 8.630 -0.207 RESID 49 (H): N 119.075 119.075 118.374 0.701 RESID 49 (H): HA 4.486 4.486 4.921 -0.435 RESID 49 (H): C 172.663 172.663 174.740 -2.077 RESID 49 (H): CA 53.775 53.775 55.765 -1.990 RESID 49 (H): CB 27.714 27.714 30.118 -2.404 RESID 49 (H): H 8.117 8.117 8.577 -0.460 RESID 50 (H): N 119.483 119.483 121.860 -2.377 RESID 50 (H): HA 4.538 4.538 4.575 -0.037 RESID 50 (H): C 172.355 172.355 174.322 -1.967 RESID 50 (H): CA 53.433 53.433 56.785 -3.352 RESID 50 (H): CB 27.694 27.694 31.397 -3.703 RESID 50 (H): H 8.068 8.068 8.809 -0.741 RESID 51 (K): N 122.136 122.136 122.192 -0.056 RESID 51 (K): HA 4.215 4.215 4.500 -0.285 RESID 51 (K): C 173.474 173.474 176.629 -3.155 RESID 51 (K): CA 53.445 53.445 55.654 -2.209 RESID 51 (K): CB 30.329 30.329 33.012 -2.683 RESID 51 (K): H 8.121 8.121 8.487 -0.366 RESID 52 (K): N 124.022 124.022 126.907 -2.885 RESID 52 (K): HA 4.508 4.508 4.520 -0.012 RESID 52 (K): C 171.685 171.685 175.398 -3.713 RESID 52 (K): CA 51.516 51.516 56.389 -4.873 RESID 52 (K): CB 29.818 29.818 32.033 -2.215 RESID 52 (K): H 8.262 8.262 8.591 -0.329 RESID 53 (P): HA 4.340 4.340 4.361 -0.021 RESID 53 (P): C 173.830 173.830 176.421 -2.591 RESID 53 (P): CA 60.496 60.496 62.988 -2.492 RESID 53 (P): CB 29.444 29.444 32.131 -2.687 RESID 54 (R): N 121.870 121.870 120.910 0.960 RESID 54 (R): HA 4.279 4.279 4.605 -0.326 RESID 54 (R): C 173.560 173.560 174.582 -1.022 RESID 54 (R): CA 53.172 53.172 55.849 -2.677 RESID 54 (R): CB 28.273 28.273 30.385 -2.112 RESID 54 (R): H 8.396 8.396 8.474 -0.078 RESID 55 (I): N 122.683 122.683 123.866 -1.183 RESID 55 (I): HA 4.117 4.117 4.387 -0.270 RESID 55 (I): C 173.034 173.034 175.279 -2.245 RESID 55 (I): CA 58.378 58.378 60.411 -2.033 RESID 55 (I): CB 36.113 36.113 40.657 -4.544 RESID 55 (I): H 8.258 8.258 8.167 0.091 RESID 56 (D): N 123.975 123.975 127.649 -3.674 RESID 56 (D): HA 4.581 4.581 4.709 -0.128 RESID 56 (D): C 172.780 172.780 175.790 -3.010 RESID 56 (D): CA 51.525 51.525 54.903 -3.378 RESID 56 (D): CB 38.460 38.460 41.561 -3.101 RESID 56 (D): H 8.364 8.364 8.647 -0.283 RESID 57 (D): N 121.471 121.471 120.232 1.239 RESID 57 (D): HA 4.563 4.563 4.628 -0.065 RESID 57 (D): C 173.851 173.851 175.901 -2.050 RESID 57 (D): CA 51.586 51.586 55.605 -4.019 RESID 57 (D): CB 38.468 38.468 41.177 -2.709 RESID 57 (D): H 8.393 8.393 8.283 0.110 RESID 58 (S): N 116.207 116.207 117.785 -1.578 RESID 58 (S): C 172.389 172.389 173.716 -1.327 RESID 58 (S): CA 56.129 56.129 58.480 -2.351 RESID 58 (S): CB 60.945 60.945 63.055 -2.110 RESID 58 (S): H 8.331 8.331 8.186 0.145 RESID 59 (S): N 117.805 117.805 116.459 1.346 RESID 59 (S): C 171.778 171.778 173.147 -1.369 RESID 59 (S): CA 56.290 56.290 58.632 -2.342 RESID 59 (S): CB 60.930 60.930 62.946 -2.016 RESID 59 (S): H 8.334 8.334 8.290 0.044 RESID 60 (D): N 122.124 122.124 120.708 1.416 RESID 60 (D): HA 4.512 4.512 4.669 -0.157 RESID 60 (D): C 173.550 173.550 175.687 -2.137 RESID 60 (D): CA 51.916 51.916 54.241 -2.325 RESID 60 (D): CB 38.264 38.264 41.079 -2.815 RESID 60 (D): H 8.278 8.278 8.066 0.212 RESID 61 (L): N 121.450 121.450 125.799 -4.349 RESID 61 (L): HA 4.223 4.223 4.604 -0.381 RESID 61 (L): C 174.603 174.603 176.368 -1.765 RESID 61 (L): CA 52.640 52.640 54.044 -1.404 RESID 61 (L): CB 39.502 39.502 43.144 -3.642 RESID 61 (L): H 7.931 7.931 8.457 -0.526 RESID 62 (L): N 122.042 122.042 121.337 0.705 RESID 62 (L): HA 4.273 4.273 4.304 -0.031 RESID 62 (L): C 174.372 174.372 177.404 -3.032 RESID 62 (L): CA 52.339 52.339 55.268 -2.929 RESID 62 (L): CB 39.426 39.426 42.461 -3.035 RESID 62 (L): H 8.023 8.023 8.083 -0.060 RESID 63 (K): N 122.782 122.782 120.092 2.690 RESID 63 (K): HA 4.349 4.349 4.617 -0.268 RESID 63 (K): C 173.936 173.936 175.872 -1.936 RESID 63 (K): CA 53.305 53.305 55.345 -2.040 RESID 63 (K): CB 30.305 30.305 33.863 -3.558 RESID 63 (K): H 8.145 8.145 8.252 -0.107 RESID 64 (T): N 115.478 115.478 114.449 1.029 RESID 64 (T): HA 4.298 4.298 4.250 0.048 RESID 64 (T): C 171.473 171.473 174.419 -2.946 RESID 64 (T): CA 58.943 58.943 61.598 -2.655 RESID 64 (T): CB 67.038 67.038 69.417 -2.379 RESID 64 (T): H 8.196 8.196 8.033 0.163 RESID 65 (D): N 122.013 122.013 122.293 -0.280 RESID 65 (D): C 173.191 173.191 176.745 -3.554 RESID 65 (D): CA 51.628 51.628 54.609 -2.981 RESID 65 (D): CB 38.495 38.495 41.063 -2.568 RESID 65 (D): H 8.307 8.307 8.464 -0.157 RESID 66 (E): N 121.260 121.260 122.808 -1.548 RESID 66 (E): HA 4.235 4.235 4.051 0.184 RESID 66 (E): C 172.706 172.706 177.096 -4.390 RESID 66 (E): CA 53.881 53.881 58.376 -4.495 RESID 66 (E): CB 27.731 27.731 29.723 -1.992 RESID 66 (E): H 8.216 8.216 8.713 -0.497 N HA C CA CB H RESID 1 (M): -0.371 -0.395 -3.362 -1.841 -4.767 0.224 RESID 2 (S): -1.032 -0.368 -2.136 -2.746 -1.101 -0.315 RESID 3 (K): -1.882 -0.239 -2.108 -3.541 -2.779 -0.109 RESID 4 (L): 1.409 0.086 -2.240 -4.263 -2.663 -0.057 RESID 5 (F): 2.142 0.045 ----- -4.362 -3.411 0.502 RESID 6 (L): ----- -1.000 -2.390 -3.329 -3.090 ----- RESID 7 (D): -2.067 -0.120 -2.362 -3.133 -3.034 -0.203 RESID 8 (E): -1.417 0.001 -2.367 -2.518 -1.924 -0.204 RESID 9 (L): -2.733 -0.351 -2.755 -2.219 -5.380 -0.690 RESID 10 (P): ----- -0.329 -2.880 -2.197 -3.497 ----- RESID 11 (E): 3.306 -0.086 -3.398 -2.842 -2.131 -0.227 RESID 12 (S): -3.790 -0.354 -2.623 -3.062 -3.773 0.220 RESID 13 (L): 2.349 -0.073 -2.996 -2.855 -2.563 -0.538 RESID 14 (S): 0.008 -0.513 -1.349 -3.124 -3.626 -0.414 RESID 15 (R): 0.799 -0.150 -1.945 -2.676 -3.112 0.699 RESID 16 (K): -0.259 -0.263 -1.740 -1.875 -2.066 -0.317 RESID 17 (I): 0.833 -0.847 -2.646 -2.526 -2.937 -0.852 RESID 18 (G): 0.956 ----- -2.223 -3.062 ----- -0.135 RESID 19 (T): -1.379 -0.178 -2.925 -1.862 -2.386 0.262 RESID 20 (V): 1.694 -0.201 -2.880 -2.505 -2.890 -0.903 RESID 21 (V): 1.304 -0.173 -2.567 -3.713 -1.997 -0.336 RESID 22 (R): -2.105 -0.118 -2.582 -2.441 -2.627 -0.211 RESID 23 (V): -2.680 0.058 -3.641 -3.775 -2.669 -1.001 RESID 24 (L): 1.620 0.037 -3.319 -3.418 -1.901 0.997 RESID 25 (P): ----- 0.408 -1.129 -1.519 -2.820 ----- RESID 26 (S): -2.475 0.173 -3.588 -2.958 -3.025 -0.246 RESID 27 (S): -2.603 -0.084 -1.695 -1.409 -1.433 0.861 RESID 28 (L): 4.302 0.022 -2.310 -0.696 -3.263 -0.056 RESID 29 (E): -3.595 0.264 -3.177 -3.416 -2.382 0.737 RESID 30 (I): 2.579 0.131 -2.960 -2.186 -2.655 0.236 RESID 31 (F): -0.281 -0.007 -3.054 0.788 -1.538 0.848 RESID 32 (E): -2.015 -1.911 -4.005 -3.686 -2.539 0.099 RESID 33 (E): 0.252 -0.175 -2.183 -1.090 -2.668 0.133 RESID 34 (L): -1.236 0.222 -4.404 -2.490 -2.884 0.761 RESID 35 (Y): 2.143 -0.131 -4.345 -1.292 -1.040 -0.138 RESID 36 (K): -4.426 -0.184 -1.864 -0.869 -2.066 1.342 RESID 37 (Y): -0.300 0.049 -2.053 -2.888 -2.625 0.279 RESID 38 (A): 1.482 -0.376 -3.653 -2.912 -0.772 0.342 RESID 39 (L): -1.127 -0.297 -2.213 -2.900 -2.387 0.379 RESID 40 (N): -1.272 -0.132 -4.279 -4.552 -2.689 -0.433 RESID 41 (E): 0.540 0.013 -3.833 -3.963 -1.537 -0.218 RESID 42 (N): 1.172 0.124 -1.947 -3.131 -2.730 0.284 RESID 43 (S): 2.617 0.169 -0.897 -3.416 -1.959 0.158 RESID 44 (N): -0.464 -0.285 -1.620 -1.024 -4.621 0.188 RESID 45 (D): 0.598 -0.318 -1.852 -2.741 -3.215 -0.434 RESID 46 (R): 2.659 -0.116 -1.089 -2.388 -2.953 -0.137 RESID 47 (S): -1.977 -0.302 -1.651 -1.638 -2.659 -0.182 RESID 48 (E): -4.496 -0.250 -1.568 -0.944 -3.696 -0.207 RESID 49 (H): 0.701 -0.435 -2.077 -1.990 -2.404 -0.460 RESID 50 (H): -2.377 -0.037 -1.967 -3.352 -3.703 -0.741 RESID 51 (K): -0.056 -0.285 -3.155 -2.209 -2.683 -0.366 RESID 52 (K): -2.885 -0.012 -3.713 -4.873 -2.215 -0.329 RESID 53 (P): ----- -0.021 -2.591 -2.492 -2.687 ----- RESID 54 (R): 0.960 -0.326 -1.022 -2.677 -2.112 -0.078 RESID 55 (I): -1.183 -0.270 -2.245 -2.033 -4.544 0.091 RESID 56 (D): -3.674 -0.128 -3.010 -3.378 -3.101 -0.283 RESID 57 (D): 1.239 -0.065 -2.050 -4.019 -2.709 0.110 RESID 58 (S): -1.578 ----- -1.327 -2.351 -2.110 0.145 RESID 59 (S): 1.346 ----- -1.369 -2.342 -2.016 0.044 RESID 60 (D): 1.416 -0.157 -2.137 -2.325 -2.815 0.212 RESID 61 (L): -4.349 -0.381 -1.765 -1.404 -3.642 -0.526 RESID 62 (L): 0.705 -0.031 -3.032 -2.929 -3.035 -0.060 RESID 63 (K): 2.690 -0.268 -1.936 -2.040 -3.558 -0.107 RESID 64 (T): 1.029 0.048 -2.946 -2.655 -2.379 0.163 RESID 65 (D): -0.280 ----- -3.554 -2.981 -2.568 -0.157 RESID 66 (E): -1.548 0.184 -4.390 -4.495 -1.992 -0.497 DATA CS_STAT_INFO N RMS: 2.101 ppm Count: 62 Average Difference: 0.307 +/- 2.095 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 64 Average Difference: 0.169 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 2.680 ppm Count: 66 Average Difference: 2.536 +/- 0.874 ppm DATA CS_STAT_INFO CA RMS: 2.818 ppm Count: 67 Average Difference: 2.630 +/- 1.020 ppm DATA CS_STAT_INFO CB RMS: 2.829 ppm Count: 66 Average Difference: 2.696 +/- 0.863 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 62 Average Difference: 0.030 +/- 0.465 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 0 (M): C 173.346 173.346 176.121 -2.775 RESID 0 (M): CA 52.930 52.930 57.382 -4.452 RESID 0 (M): CB 29.966 29.966 32.303 -2.337 RESID 1 (M): N 121.822 121.822 117.754 4.068 RESID 1 (M): HA 4.378 4.378 4.173 0.205 RESID 1 (M): C 173.585 173.585 174.952 -1.367 RESID 1 (M): CA 52.943 52.943 55.737 -2.794 RESID 1 (M): CB 30.112 30.112 32.302 -2.190 RESID 1 (M): H 8.553 8.553 8.331 0.222 RESID 2 (S): N 117.291 117.291 117.345 -0.054 RESID 2 (S): HA 4.402 4.402 4.490 -0.088 RESID 2 (S): C 171.427 171.427 174.285 -2.858 RESID 2 (S): CA 55.920 55.920 58.101 -2.181 RESID 2 (S): CB 61.033 61.033 63.706 -2.672 RESID 2 (S): H 8.337 8.337 8.358 -0.021 RESID 3 (K): N 121.932 121.932 124.752 -2.820 RESID 3 (K): HA 4.282 4.282 4.550 -0.268 RESID 3 (K): C 173.822 173.822 175.702 -1.880 RESID 3 (K): CA 53.556 53.556 55.386 -1.830 RESID 3 (K): CB 30.569 30.569 34.362 -3.793 RESID 3 (K): H 8.216 8.216 8.450 -0.234 RESID 4 (L): N 123.131 123.131 124.452 -1.321 RESID 4 (L): HA 4.310 4.310 4.572 -0.262 RESID 4 (L): C 176.226 176.226 176.510 -0.284 RESID 4 (L): CA 52.753 52.753 55.854 -3.101 RESID 4 (L): CB 39.626 39.626 42.438 -2.812 RESID 4 (L): H 8.301 8.301 8.961 -0.660 RESID 5 (F): N 122.547 122.547 118.889 3.658 RESID 5 (F): HA 4.313 4.313 4.584 -0.271 RESID 5 (F): CA 56.963 56.963 58.957 -1.994 RESID 5 (F): CB 35.205 35.205 39.942 -4.737 RESID 5 (F): H 8.764 8.764 8.109 0.655 RESID 6 (L): HA 3.079 3.079 4.180 -1.101 RESID 6 (L): C 175.830 175.830 177.907 -2.077 RESID 6 (L): CA 54.075 54.075 55.920 -1.845 RESID 6 (L): CB 38.429 38.429 42.326 -3.897 RESID 7 (D): N 116.164 116.164 119.229 -3.065 RESID 7 (D): HA 4.294 4.294 4.401 -0.107 RESID 7 (D): C 174.240 174.240 176.598 -2.358 RESID 7 (D): CA 53.201 53.201 55.938 -2.737 RESID 7 (D): CB 37.826 37.826 41.053 -3.227 RESID 7 (D): H 7.488 7.488 7.793 -0.305 RESID 8 (E): N 116.711 116.711 118.034 -1.323 RESID 8 (E): HA 4.296 4.296 4.358 -0.062 RESID 8 (E): C 173.322 173.322 175.632 -2.310 RESID 8 (E): CA 53.231 53.231 55.642 -2.411 RESID 8 (E): CB 27.333 27.333 28.818 -1.485 RESID 8 (E): H 7.496 7.496 8.246 -0.750 RESID 9 (L): N 117.751 117.751 120.265 -2.514 RESID 9 (L): HA 4.313 4.313 4.630 -0.317 RESID 9 (L): C 171.541 171.541 174.031 -2.490 RESID 9 (L): CA 49.264 49.264 51.664 -2.400 RESID 9 (L): CB 38.581 38.581 44.290 -5.709 RESID 9 (L): H 6.803 6.803 7.293 -0.490 RESID 10 (P): HA 4.311 4.311 4.447 -0.136 RESID 10 (P): C 174.746 174.746 177.644 -2.898 RESID 10 (P): CA 60.083 60.083 62.818 -2.735 RESID 10 (P): CB 29.131 29.131 32.492 -3.361 RESID 11 (E): N 125.693 125.693 124.144 1.549 RESID 11 (E): HA 3.854 3.854 3.863 -0.009 RESID 11 (E): C 175.180 175.180 178.767 -3.587 RESID 11 (E): CA 57.035 57.035 59.697 -2.662 RESID 11 (E): CB 26.761 26.761 29.387 -2.626 RESID 11 (E): H 8.777 8.777 8.853 -0.076 RESID 12 (S): N 111.734 111.734 115.188 -3.454 RESID 12 (S): HA 3.884 3.884 4.245 -0.361 RESID 12 (S): C 173.687 173.687 176.712 -3.025 RESID 12 (S): CA 58.230 58.230 60.393 -2.163 RESID 12 (S): CB 58.977 58.977 62.956 -3.979 RESID 12 (S): H 8.563 8.563 8.161 0.402 RESID 13 (L): N 122.925 122.925 121.980 0.945 RESID 13 (L): HA 4.081 4.081 4.013 0.068 RESID 13 (L): C 175.385 175.385 178.108 -2.723 RESID 13 (L): CA 54.057 54.057 57.131 -3.074 RESID 13 (L): CB 39.498 39.498 42.026 -2.528 RESID 13 (L): H 6.828 6.828 7.861 -1.033 RESID 14 (S): N 114.839 114.839 114.071 0.768 RESID 14 (S): HA 3.585 3.585 3.938 -0.353 RESID 14 (S): C 175.435 175.435 176.820 -1.385 RESID 14 (S): CA 58.835 58.835 61.470 -2.635 RESID 14 (S): CB 59.345 59.345 62.754 -3.409 RESID 14 (S): H 8.266 8.266 8.432 -0.166 RESID 15 (R): N 121.474 121.474 119.741 1.733 RESID 15 (R): HA 3.897 3.897 4.120 -0.223 RESID 15 (R): C 176.749 176.749 178.332 -1.583 RESID 15 (R): CA 56.827 56.827 59.073 -2.246 RESID 15 (R): CB 27.154 27.154 30.281 -3.127 RESID 15 (R): H 8.385 8.385 7.506 0.879 RESID 16 (K): N 119.494 119.494 119.484 0.010 RESID 16 (K): HA 3.947 3.947 4.172 -0.225 RESID 16 (K): C 177.319 177.319 178.789 -1.470 RESID 16 (K): CA 57.412 57.412 58.860 -1.448 RESID 16 (K): CB 30.432 30.432 32.703 -2.272 RESID 16 (K): H 7.269 7.269 7.765 -0.496 RESID 17 (I): N 120.972 120.972 120.099 0.873 RESID 17 (I): HA 2.813 2.813 3.670 -0.857 RESID 17 (I): C 175.324 175.324 177.857 -2.533 RESID 17 (I): CA 63.012 63.012 65.314 -2.302 RESID 17 (I): CB 34.710 34.710 37.654 -2.945 RESID 17 (I): H 7.993 7.993 8.493 -0.500 RESID 18 (G): N 106.894 106.894 105.405 1.489 RESID 18 (G): C 173.161 173.161 175.848 -2.687 RESID 18 (G): CA 44.450 44.450 47.605 -3.155 RESID 18 (G): H 8.259 8.259 7.997 0.262 RESID 19 (T): N 113.696 113.696 115.772 -2.076 RESID 19 (T): HA 3.946 3.946 4.169 -0.223 RESID 19 (T): C 173.081 173.081 175.743 -2.662 RESID 19 (T): CA 62.984 62.984 64.837 -1.853 RESID 19 (T): CB 66.403 66.403 68.587 -2.184 RESID 19 (T): H 7.502 7.502 7.288 0.214 RESID 20 (V): N 123.120 123.120 121.274 1.846 RESID 20 (V): HA 3.649 3.649 4.020 -0.371 RESID 20 (V): C 174.858 174.858 177.621 -2.763 RESID 20 (V): CA 62.761 62.761 63.660 -0.899 RESID 20 (V): CB 29.222 29.222 31.983 -2.761 RESID 20 (V): H 7.168 7.168 7.461 -0.293 RESID 21 (V): N 119.729 119.729 119.688 0.041 RESID 21 (V): HA 3.541 3.541 3.702 -0.161 RESID 21 (V): C 174.410 174.410 176.649 -2.239 RESID 21 (V): CA 61.966 61.966 66.043 -4.077 RESID 21 (V): CB 29.360 29.360 31.433 -2.073 RESID 21 (V): H 8.129 8.129 8.171 -0.042 RESID 22 (R): N 116.239 116.239 118.215 -1.976 RESID 22 (R): HA 3.952 3.952 4.072 -0.120 RESID 22 (R): C 174.899 174.899 177.796 -2.897 RESID 22 (R): CA 56.097 56.097 58.702 -2.604 RESID 22 (R): CB 27.473 27.473 30.092 -2.619 RESID 22 (R): H 7.633 7.633 7.901 -0.268 RESID 23 (V): N 115.006 115.006 118.804 -3.798 RESID 23 (V): HA 3.995 3.995 3.902 0.093 RESID 23 (V): C 173.187 173.187 176.646 -3.459 RESID 23 (V): CA 61.107 61.107 65.118 -4.011 RESID 23 (V): CB 29.977 29.977 32.485 -2.508 RESID 23 (V): H 6.886 6.886 7.609 -0.723 RESID 24 (L): N 120.940 120.940 119.692 1.248 RESID 24 (L): HA 4.930 4.930 4.871 0.059 RESID 24 (L): C 171.363 171.363 175.279 -3.916 RESID 24 (L): CA 48.752 48.752 52.460 -3.708 RESID 24 (L): CB 40.669 40.669 43.488 -2.819 RESID 24 (L): H 8.338 8.338 7.306 1.032 RESID 25 (P): HA 4.767 4.767 4.484 0.283 RESID 25 (P): C 176.742 176.742 177.376 -0.634 RESID 25 (P): CA 63.453 63.453 64.611 -1.158 RESID 25 (P): CB 29.004 29.004 31.761 -2.757 RESID 26 (S): N 111.726 111.726 113.309 -1.583 RESID 26 (S): HA 4.422 4.422 4.532 -0.110 RESID 26 (S): C 172.811 172.811 175.563 -2.752 RESID 26 (S): CA 57.331 57.331 59.025 -1.694 RESID 26 (S): CB 59.552 59.552 63.296 -3.744 RESID 26 (S): H 8.279 8.279 8.351 -0.072 RESID 27 (S): N 116.503 116.503 118.860 -2.357 RESID 27 (S): HA 4.103 4.103 4.218 -0.115 RESID 27 (S): C 174.324 174.324 176.515 -2.191 RESID 27 (S): CA 58.661 58.661 60.170 -1.509 RESID 27 (S): CB 61.593 61.593 63.224 -1.631 RESID 27 (S): H 8.642 8.642 7.962 0.680 RESID 28 (L): N 126.322 126.322 123.017 3.305 RESID 28 (L): HA 4.281 4.281 4.394 -0.113 RESID 28 (L): C 175.385 175.385 177.989 -2.604 RESID 28 (L): CA 56.992 56.992 58.067 -1.075 RESID 28 (L): CB 38.241 38.241 42.034 -3.793 RESID 28 (L): H 7.634 7.634 7.789 -0.155 RESID 29 (E): N 114.812 114.812 118.509 -3.697 RESID 29 (E): HA 4.230 4.230 3.973 0.257 RESID 29 (E): C 175.711 175.711 178.926 -3.215 RESID 29 (E): CA 56.205 56.205 59.280 -3.075 RESID 29 (E): CB 26.903 26.903 29.434 -2.531 RESID 29 (E): H 8.283 8.283 7.895 0.388 RESID 30 (I): N 121.972 121.972 119.544 2.428 RESID 30 (I): HA 3.773 3.773 3.634 0.139 RESID 30 (I): C 175.177 175.177 177.809 -2.632 RESID 30 (I): CA 62.116 62.116 64.828 -2.712 RESID 30 (I): CB 35.018 35.018 37.670 -2.652 RESID 30 (I): H 7.477 7.477 7.590 -0.113 RESID 31 (F): N 117.727 117.727 117.813 -0.086 RESID 31 (F): HA 4.208 4.208 4.272 -0.064 RESID 31 (F): C 174.731 174.731 177.713 -2.982 RESID 31 (F): CA 61.035 61.035 60.308 0.727 RESID 31 (F): CB 36.224 36.224 38.059 -1.835 RESID 31 (F): H 8.137 8.137 7.118 1.019 RESID 32 (E): N 118.271 118.271 119.792 -1.521 RESID 32 (E): HA 2.721 2.721 3.813 -1.092 RESID 32 (E): C 174.785 174.785 179.044 -4.259 RESID 32 (E): CA 57.304 57.304 60.371 -3.067 RESID 32 (E): CB 26.997 26.997 29.120 -2.123 RESID 32 (E): H 8.249 8.249 8.005 0.244 RESID 33 (E): N 119.678 119.678 118.785 0.893 RESID 33 (E): HA 3.887 3.887 4.042 -0.155 RESID 33 (E): C 176.760 176.760 178.913 -2.153 RESID 33 (E): CA 57.241 57.241 58.301 -1.060 RESID 33 (E): CB 26.806 26.806 29.621 -2.815 RESID 33 (E): H 7.971 7.971 7.618 0.353 RESID 34 (L): N 120.144 120.144 121.788 -1.644 RESID 34 (L): HA 4.280 4.280 4.002 0.278 RESID 34 (L): C 174.327 174.327 178.692 -4.365 RESID 34 (L): CA 55.502 55.502 58.043 -2.541 RESID 34 (L): CB 39.354 39.354 42.133 -2.779 RESID 34 (L): H 8.278 8.278 7.434 0.844 RESID 35 (Y): N 119.703 119.703 117.417 2.286 RESID 35 (Y): HA 4.070 4.070 4.143 -0.073 RESID 35 (Y): C 173.298 173.298 177.599 -4.301 RESID 35 (Y): CA 59.098 59.098 60.661 -1.563 RESID 35 (Y): CB 36.534 36.534 37.611 -1.077 RESID 35 (Y): H 8.417 8.417 8.420 -0.003 RESID 36 (K): N 115.392 115.392 119.370 -3.978 RESID 36 (K): HA 3.621 3.621 3.675 -0.054 RESID 36 (K): C 176.456 176.456 178.407 -1.951 RESID 36 (K): CA 57.011 57.011 57.965 -0.954 RESID 36 (K): CB 29.694 29.694 31.925 -2.231 RESID 36 (K): H 8.441 8.441 6.901 1.540 RESID 37 (Y): N 120.325 120.325 120.403 -0.078 RESID 37 (Y): HA 4.078 4.078 4.038 0.040 RESID 37 (Y): C 175.043 175.043 177.129 -2.086 RESID 37 (Y): CA 58.971 58.971 61.443 -2.472 RESID 37 (Y): CB 35.875 35.875 38.403 -2.528 RESID 37 (Y): H 8.344 8.344 8.000 0.344 RESID 38 (A): N 121.802 121.802 120.476 1.326 RESID 38 (A): HA 3.746 3.746 4.115 -0.369 RESID 38 (A): C 175.962 175.962 179.738 -3.776 RESID 38 (A): CA 51.780 51.780 54.614 -2.834 RESID 38 (A): CB 17.381 17.381 18.611 -1.230 RESID 38 (A): H 8.291 8.291 7.909 0.382 RESID 39 (L): N 116.563 116.563 119.416 -2.853 RESID 39 (L): HA 3.820 3.820 3.981 -0.161 RESID 39 (L): C 176.020 176.020 178.986 -2.966 RESID 39 (L): CA 54.011 54.011 57.656 -3.645 RESID 39 (L): CB 39.796 39.796 41.907 -2.111 RESID 39 (L): H 7.865 7.865 7.577 0.288 RESID 40 (N): N 115.561 115.561 117.572 -2.011 RESID 40 (N): HA 4.436 4.436 4.357 0.079 RESID 40 (N): C 173.390 173.390 176.919 -3.529 RESID 40 (N): CA 51.492 51.492 56.194 -4.702 RESID 40 (N): CB 36.401 36.401 38.306 -1.905 RESID 40 (N): H 7.467 7.467 7.805 -0.338 RESID 41 (E): N 120.609 120.609 117.685 2.924 RESID 41 (E): HA 3.986 3.986 4.017 -0.031 RESID 41 (E): C 174.161 174.161 177.749 -3.588 RESID 41 (E): CA 54.775 54.775 58.630 -3.855 RESID 41 (E): CB 27.094 27.094 29.140 -2.046 RESID 41 (E): H 7.817 7.817 7.545 0.272 RESID 42 (N): N 118.453 118.453 115.689 2.764 RESID 42 (N): HA 4.618 4.618 4.555 0.063 RESID 42 (N): C 172.912 172.912 176.666 -3.754 RESID 42 (N): CA 50.988 50.988 55.066 -4.077 RESID 42 (N): CB 36.267 36.267 38.523 -2.256 RESID 42 (N): H 8.087 8.087 7.781 0.306 RESID 43 (S): N 115.581 115.581 114.832 0.749 RESID 43 (S): HA 4.292 4.292 4.312 -0.020 RESID 43 (S): C 172.136 172.136 174.697 -2.561 RESID 43 (S): CA 56.202 56.202 60.539 -4.337 RESID 43 (S): CB 60.909 60.909 63.931 -3.022 RESID 43 (S): H 8.062 8.062 7.938 0.124 RESID 44 (N): N 120.517 120.517 115.271 5.246 RESID 44 (N): HA 4.617 4.617 4.737 -0.120 RESID 44 (N): C 172.545 172.545 174.124 -1.579 RESID 44 (N): CA 51.174 51.174 54.368 -3.194 RESID 44 (N): CB 36.208 36.208 39.525 -3.317 RESID 44 (N): H 8.329 8.329 7.820 0.509 RESID 45 (D): N 120.294 120.294 118.130 2.164 RESID 45 (D): HA 4.500 4.500 4.639 -0.139 RESID 45 (D): C 173.835 173.835 174.998 -1.163 RESID 45 (D): CA 52.030 52.030 54.547 -2.517 RESID 45 (D): CB 38.326 38.326 42.685 -4.359 RESID 45 (D): H 8.220 8.220 8.358 -0.138 RESID 46 (R): N 121.139 121.139 119.248 1.891 RESID 46 (R): HA 4.274 4.274 4.519 -0.245 RESID 46 (R): C 174.032 174.032 174.777 -0.745 RESID 46 (R): CA 53.425 53.425 55.365 -1.940 RESID 46 (R): CB 27.615 27.615 32.826 -5.211 RESID 46 (R): H 8.180 8.180 7.812 0.368 RESID 47 (S): N 116.289 116.289 115.264 1.025 RESID 47 (S): HA 4.269 4.269 4.721 -0.452 RESID 47 (S): C 172.337 172.337 173.312 -0.975 RESID 47 (S): CA 56.379 56.379 57.418 -1.039 RESID 47 (S): CB 60.970 60.970 64.701 -3.731 RESID 47 (S): H 8.236 8.236 8.218 0.018 RESID 48 (E): N 122.019 122.019 120.820 1.199 RESID 48 (E): HA 4.134 4.134 4.561 -0.427 RESID 48 (E): C 174.002 174.002 175.262 -1.260 RESID 48 (E): CA 54.285 54.285 55.634 -1.349 RESID 48 (E): CB 27.192 27.192 31.043 -3.851 RESID 48 (E): H 8.423 8.423 8.397 0.026 RESID 49 (H): N 119.075 119.075 119.456 -0.381 RESID 49 (H): HA 4.486 4.486 5.055 -0.569 RESID 49 (H): C 172.663 172.663 174.268 -1.605 RESID 49 (H): CA 53.775 53.775 56.162 -2.387 RESID 49 (H): CB 27.714 27.714 30.284 -2.570 RESID 49 (H): H 8.117 8.117 8.446 -0.329 RESID 50 (H): N 119.483 119.483 122.406 -2.923 RESID 50 (H): HA 4.538 4.538 4.815 -0.277 RESID 50 (H): C 172.355 172.355 175.108 -2.753 RESID 50 (H): CA 53.433 53.433 55.788 -2.355 RESID 50 (H): CB 27.694 27.694 32.558 -4.864 RESID 50 (H): H 8.068 8.068 8.616 -0.548 RESID 51 (K): N 122.136 122.136 122.265 -0.129 RESID 51 (K): HA 4.215 4.215 4.218 -0.003 RESID 51 (K): C 173.474 173.474 176.441 -2.967 RESID 51 (K): CA 53.445 53.445 57.055 -3.610 RESID 51 (K): CB 30.329 30.329 32.960 -2.631 RESID 51 (K): H 8.121 8.121 8.329 -0.208 RESID 52 (K): N 124.022 124.022 117.272 6.750 RESID 52 (K): HA 4.508 4.508 4.452 0.056 RESID 52 (K): C 171.685 171.685 174.152 -2.467 RESID 52 (K): CA 51.516 51.516 56.511 -4.995 RESID 52 (K): CB 29.818 29.818 32.637 -2.819 RESID 52 (K): H 8.262 8.262 8.361 -0.099 RESID 53 (P): HA 4.340 4.340 4.450 -0.110 RESID 53 (P): C 173.830 173.830 176.474 -2.644 RESID 53 (P): CA 60.496 60.496 63.427 -2.931 RESID 53 (P): CB 29.444 29.444 31.589 -2.145 RESID 54 (R): N 121.870 121.870 124.462 -2.592 RESID 54 (R): HA 4.279 4.279 4.560 -0.281 RESID 54 (R): C 173.560 173.560 175.099 -1.539 RESID 54 (R): CA 53.172 53.172 56.002 -2.830 RESID 54 (R): CB 28.273 28.273 30.849 -2.576 RESID 54 (R): H 8.396 8.396 8.470 -0.074 RESID 55 (I): N 122.683 122.683 121.472 1.211 RESID 55 (I): HA 4.117 4.117 3.839 0.278 RESID 55 (I): C 173.034 173.034 175.441 -2.407 RESID 55 (I): CA 58.378 58.378 61.525 -3.147 RESID 55 (I): CB 36.113 36.113 38.130 -2.017 RESID 55 (I): H 8.258 8.258 8.215 0.043 RESID 56 (D): N 123.975 123.975 127.902 -3.927 RESID 56 (D): HA 4.581 4.581 4.572 0.009 RESID 56 (D): C 172.780 172.780 175.529 -2.749 RESID 56 (D): CA 51.525 51.525 54.945 -3.420 RESID 56 (D): CB 38.460 38.460 40.360 -1.900 RESID 56 (D): H 8.364 8.364 8.567 -0.203 RESID 57 (D): N 121.471 121.471 123.550 -2.079 RESID 57 (D): HA 4.563 4.563 4.835 -0.272 RESID 57 (D): C 173.851 173.851 174.629 -0.778 RESID 57 (D): CA 51.586 51.586 53.834 -2.248 RESID 57 (D): CB 38.468 38.468 41.572 -3.104 RESID 57 (D): H 8.393 8.393 8.062 0.331 RESID 58 (S): N 116.207 116.207 115.215 0.992 RESID 58 (S): C 172.389 172.389 174.288 -1.899 RESID 58 (S): CA 56.129 56.129 57.833 -1.704 RESID 58 (S): CB 60.945 60.945 65.056 -4.111 RESID 58 (S): H 8.331 8.331 8.244 0.087 RESID 59 (S): N 117.805 117.805 119.547 -1.742 RESID 59 (S): C 171.778 171.778 173.280 -1.502 RESID 59 (S): CA 56.290 56.290 58.265 -1.975 RESID 59 (S): CB 60.930 60.930 64.531 -3.601 RESID 59 (S): H 8.334 8.334 8.520 -0.186 RESID 60 (D): N 122.124 122.124 125.326 -3.202 RESID 60 (D): HA 4.512 4.512 4.826 -0.314 RESID 60 (D): C 173.550 173.550 175.218 -1.668 RESID 60 (D): CA 51.916 51.916 53.995 -2.079 RESID 60 (D): CB 38.264 38.264 42.559 -4.295 RESID 60 (D): H 8.278 8.278 8.586 -0.308 RESID 61 (L): N 121.450 121.450 124.690 -3.240 RESID 61 (L): HA 4.223 4.223 4.517 -0.294 RESID 61 (L): C 174.603 174.603 176.382 -1.779 RESID 61 (L): CA 52.640 52.640 55.695 -3.055 RESID 61 (L): CB 39.502 39.502 41.935 -2.433 RESID 61 (L): H 7.931 7.931 8.703 -0.772 RESID 62 (L): N 122.042 122.042 116.095 5.947 RESID 62 (L): HA 4.273 4.273 4.540 -0.267 RESID 62 (L): C 174.372 174.372 178.239 -3.867 RESID 62 (L): CA 52.339 52.339 55.301 -2.962 RESID 62 (L): CB 39.426 39.426 41.611 -2.185 RESID 62 (L): H 8.023 8.023 7.492 0.531 RESID 63 (K): N 122.782 122.782 120.546 2.236 RESID 63 (K): HA 4.349 4.349 4.078 0.271 RESID 63 (K): C 173.936 173.936 177.379 -3.443 RESID 63 (K): CA 53.305 53.305 59.061 -5.756 RESID 63 (K): CB 30.305 30.305 32.446 -2.141 RESID 63 (K): H 8.145 8.145 8.501 -0.356 RESID 64 (T): N 115.478 115.478 110.231 5.247 RESID 64 (T): HA 4.298 4.298 3.859 0.439 RESID 64 (T): C 171.473 171.473 174.187 -2.714 RESID 64 (T): CA 58.943 58.943 64.192 -5.249 RESID 64 (T): CB 67.038 67.038 67.367 -0.329 RESID 64 (T): H 8.196 8.196 8.198 -0.002 RESID 65 (D): N 122.013 122.013 124.887 -2.874 RESID 65 (D): C 173.191 173.191 175.972 -2.781 RESID 65 (D): CA 51.628 51.628 55.567 -3.939 RESID 65 (D): CB 38.495 38.495 40.297 -1.802 RESID 65 (D): H 8.307 8.307 8.272 0.035 RESID 66 (E): N 121.260 121.260 118.667 2.593 RESID 66 (E): HA 4.235 4.235 3.909 0.326 RESID 66 (E): C 172.706 172.706 175.568 -2.862 RESID 66 (E): CA 53.881 53.881 56.916 -3.035 RESID 66 (E): CB 27.731 27.731 30.115 -2.384 RESID 66 (E): H 8.216 8.216 8.530 -0.314 N HA C CA CB H RESID 1 (M): 4.068 0.205 -1.367 -2.794 -2.190 0.222 RESID 2 (S): -0.054 -0.088 -2.858 -2.181 -2.672 -0.021 RESID 3 (K): -2.820 -0.268 -1.880 -1.830 -3.793 -0.234 RESID 4 (L): -1.321 -0.262 -0.284 -3.101 -2.812 -0.660 RESID 5 (F): 3.658 -0.271 ----- -1.994 -4.737 0.655 RESID 6 (L): ----- -1.101 -2.077 -1.845 -3.897 ----- RESID 7 (D): -3.065 -0.107 -2.358 -2.737 -3.227 -0.305 RESID 8 (E): -1.323 -0.062 -2.310 -2.411 -1.485 -0.750 RESID 9 (L): -2.514 -0.317 -2.490 -2.400 -5.709 -0.490 RESID 10 (P): ----- -0.136 -2.898 -2.735 -3.361 ----- RESID 11 (E): 1.549 -0.009 -3.587 -2.662 -2.626 -0.076 RESID 12 (S): -3.454 -0.361 -3.025 -2.163 -3.979 0.402 RESID 13 (L): 0.945 0.068 -2.723 -3.074 -2.528 -1.033 RESID 14 (S): 0.768 -0.353 -1.385 -2.635 -3.409 -0.166 RESID 15 (R): 1.733 -0.223 -1.583 -2.246 -3.127 0.879 RESID 16 (K): 0.010 -0.225 -1.470 -1.448 -2.272 -0.496 RESID 17 (I): 0.873 -0.857 -2.533 -2.302 -2.945 -0.500 RESID 18 (G): 1.489 ----- -2.687 -3.155 ----- 0.262 RESID 19 (T): -2.076 -0.223 -2.662 -1.853 -2.184 0.214 RESID 20 (V): 1.846 -0.371 -2.763 -0.899 -2.761 -0.293 RESID 21 (V): 0.041 -0.161 -2.239 -4.077 -2.073 -0.042 RESID 22 (R): -1.976 -0.120 -2.897 -2.604 -2.619 -0.268 RESID 23 (V): -3.798 0.093 -3.459 -4.011 -2.508 -0.723 RESID 24 (L): 1.248 0.059 -3.916 -3.708 -2.819 1.032 RESID 25 (P): ----- 0.283 -0.634 -1.158 -2.757 ----- RESID 26 (S): -1.583 -0.110 -2.752 -1.694 -3.744 -0.072 RESID 27 (S): -2.357 -0.115 -2.191 -1.509 -1.631 0.680 RESID 28 (L): 3.305 -0.113 -2.604 -1.075 -3.793 -0.155 RESID 29 (E): -3.697 0.257 -3.215 -3.075 -2.531 0.388 RESID 30 (I): 2.428 0.139 -2.632 -2.712 -2.652 -0.113 RESID 31 (F): -0.086 -0.064 -2.982 0.727 -1.835 1.019 RESID 32 (E): -1.521 -1.092 -4.259 -3.067 -2.123 0.244 RESID 33 (E): 0.893 -0.155 -2.153 -1.060 -2.815 0.353 RESID 34 (L): -1.644 0.278 -4.365 -2.541 -2.779 0.844 RESID 35 (Y): 2.286 -0.073 -4.301 -1.563 -1.077 -0.003 RESID 36 (K): -3.978 -0.054 -1.951 -0.954 -2.231 1.540 RESID 37 (Y): -0.078 0.040 -2.086 -2.472 -2.528 0.344 RESID 38 (A): 1.326 -0.369 -3.776 -2.834 -1.230 0.382 RESID 39 (L): -2.853 -0.161 -2.966 -3.645 -2.111 0.288 RESID 40 (N): -2.011 0.079 -3.529 -4.702 -1.905 -0.338 RESID 41 (E): 2.924 -0.031 -3.588 -3.855 -2.046 0.272 RESID 42 (N): 2.764 0.063 -3.754 -4.077 -2.256 0.306 RESID 43 (S): 0.749 -0.020 -2.561 -4.337 -3.022 0.124 RESID 44 (N): 5.246 -0.120 -1.579 -3.194 -3.317 0.509 RESID 45 (D): 2.164 -0.139 -1.163 -2.517 -4.359 -0.138 RESID 46 (R): 1.891 -0.245 -0.745 -1.940 -5.211 0.368 RESID 47 (S): 1.025 -0.452 -0.975 -1.039 -3.731 0.018 RESID 48 (E): 1.199 -0.427 -1.260 -1.349 -3.851 0.026 RESID 49 (H): -0.381 -0.569 -1.605 -2.387 -2.570 -0.329 RESID 50 (H): -2.923 -0.277 -2.753 -2.355 -4.864 -0.548 RESID 51 (K): -0.129 -0.003 -2.967 -3.610 -2.631 -0.208 RESID 52 (K): 6.750 0.056 -2.467 -4.995 -2.819 -0.099 RESID 53 (P): ----- -0.110 -2.644 -2.931 -2.145 ----- RESID 54 (R): -2.592 -0.281 -1.539 -2.830 -2.576 -0.074 RESID 55 (I): 1.211 0.278 -2.407 -3.147 -2.017 0.043 RESID 56 (D): -3.927 0.009 -2.749 -3.420 -1.900 -0.203 RESID 57 (D): -2.079 -0.272 -0.778 -2.248 -3.104 0.331 RESID 58 (S): 0.992 ----- -1.899 -1.704 -4.111 0.087 RESID 59 (S): -1.742 ----- -1.502 -1.975 -3.601 -0.186 RESID 60 (D): -3.202 -0.314 -1.668 -2.079 -4.295 -0.308 RESID 61 (L): -3.240 -0.294 -1.779 -3.055 -2.433 -0.772 RESID 62 (L): 5.947 -0.267 -3.867 -2.962 -2.185 0.531 RESID 63 (K): 2.236 0.271 -3.443 -5.756 -2.141 -0.356 RESID 64 (T): 5.247 0.439 -2.714 -5.249 -0.329 -0.002 RESID 65 (D): -2.874 ----- -2.781 -3.939 -1.802 0.035 RESID 66 (E): 2.593 0.326 -2.862 -3.035 -2.384 -0.314 DATA CS_STAT_INFO N RMS: 2.636 ppm Count: 62 Average Difference: -0.098 +/- 2.655 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 64 Average Difference: 0.135 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 2.630 ppm Count: 66 Average Difference: 2.465 +/- 0.926 ppm DATA CS_STAT_INFO CA RMS: 2.898 ppm Count: 67 Average Difference: 2.666 +/- 1.145 ppm DATA CS_STAT_INFO CB RMS: 2.976 ppm Count: 66 Average Difference: 2.811 +/- 0.984 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 62 Average Difference: -0.034 +/- 0.480 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 0 (M): C 173.346 173.346 174.221 -0.875 RESID 0 (M): CA 52.930 52.930 55.437 -2.507 RESID 0 (M): CB 29.966 29.966 32.988 -3.022 RESID 1 (M): N 121.822 121.822 123.470 -1.648 RESID 1 (M): HA 4.378 4.378 4.971 -0.593 RESID 1 (M): C 173.585 173.585 175.528 -1.943 RESID 1 (M): CA 52.943 52.943 55.444 -2.501 RESID 1 (M): CB 30.112 30.112 34.450 -4.338 RESID 1 (M): H 8.553 8.553 8.181 0.372 RESID 2 (S): N 117.291 117.291 117.122 0.169 RESID 2 (S): HA 4.402 4.402 4.533 -0.131 RESID 2 (S): C 171.427 171.427 173.646 -2.219 RESID 2 (S): CA 55.920 55.920 58.149 -2.229 RESID 2 (S): CB 61.033 61.033 64.032 -2.999 RESID 2 (S): H 8.337 8.337 8.409 -0.072 RESID 3 (K): N 121.932 121.932 125.881 -3.949 RESID 3 (K): HA 4.282 4.282 4.315 -0.033 RESID 3 (K): C 173.822 173.822 175.783 -1.961 RESID 3 (K): CA 53.556 53.556 56.183 -2.627 RESID 3 (K): CB 30.569 30.569 31.916 -1.347 RESID 3 (K): H 8.216 8.216 8.712 -0.496 RESID 4 (L): N 123.131 123.131 126.180 -3.049 RESID 4 (L): HA 4.310 4.310 4.402 -0.092 RESID 4 (L): C 176.226 176.226 175.437 0.789 RESID 4 (L): CA 52.753 52.753 55.146 -2.393 RESID 4 (L): CB 39.626 39.626 41.702 -2.076 RESID 4 (L): H 8.301 8.301 8.357 -0.056 RESID 5 (F): N 122.547 122.547 123.416 -0.869 RESID 5 (F): HA 4.313 4.313 4.675 -0.362 RESID 5 (F): CA 56.963 56.963 58.702 -1.739 RESID 5 (F): CB 35.205 35.205 41.154 -5.949 RESID 5 (F): H 8.764 8.764 8.000 0.764 RESID 6 (L): HA 3.079 3.079 4.167 -1.088 RESID 6 (L): C 175.830 175.830 177.282 -1.452 RESID 6 (L): CA 54.075 54.075 56.892 -2.817 RESID 6 (L): CB 38.429 38.429 42.054 -3.625 RESID 7 (D): N 116.164 116.164 117.199 -1.035 RESID 7 (D): HA 4.294 4.294 4.687 -0.393 RESID 7 (D): C 174.240 174.240 175.593 -1.353 RESID 7 (D): CA 53.201 53.201 54.267 -1.066 RESID 7 (D): CB 37.826 37.826 40.241 -2.415 RESID 7 (D): H 7.488 7.488 8.438 -0.950 RESID 8 (E): N 116.711 116.711 118.577 -1.866 RESID 8 (E): HA 4.296 4.296 4.431 -0.135 RESID 8 (E): C 173.322 173.322 175.243 -1.921 RESID 8 (E): CA 53.231 53.231 55.789 -2.558 RESID 8 (E): CB 27.333 27.333 29.870 -2.537 RESID 8 (E): H 7.496 7.496 7.641 -0.145 RESID 9 (L): N 117.751 117.751 116.143 1.608 RESID 9 (L): HA 4.313 4.313 4.542 -0.229 RESID 9 (L): C 171.541 171.541 173.966 -2.425 RESID 9 (L): CA 49.264 49.264 52.929 -3.665 RESID 9 (L): CB 38.581 38.581 41.018 -2.437 RESID 9 (L): H 6.803 6.803 7.379 -0.576 RESID 10 (P): HA 4.311 4.311 4.339 -0.028 RESID 10 (P): C 174.746 174.746 177.759 -3.013 RESID 10 (P): CA 60.083 60.083 62.918 -2.835 RESID 10 (P): CB 29.131 29.131 32.399 -3.268 RESID 11 (E): N 125.693 125.693 125.185 0.508 RESID 11 (E): HA 3.854 3.854 3.894 -0.040 RESID 11 (E): C 175.180 175.180 178.262 -3.082 RESID 11 (E): CA 57.035 57.035 59.675 -2.640 RESID 11 (E): CB 26.761 26.761 29.737 -2.976 RESID 11 (E): H 8.777 8.777 8.919 -0.142 RESID 12 (S): N 111.734 111.734 113.841 -2.107 RESID 12 (S): HA 3.884 3.884 4.207 -0.323 RESID 12 (S): C 173.687 173.687 176.317 -2.630 RESID 12 (S): CA 58.230 58.230 61.169 -2.939 RESID 12 (S): CB 58.977 58.977 62.226 -3.249 RESID 12 (S): H 8.563 8.563 8.417 0.146 RESID 13 (L): N 122.925 122.925 121.519 1.406 RESID 13 (L): HA 4.081 4.081 4.176 -0.095 RESID 13 (L): C 175.385 175.385 178.575 -3.190 RESID 13 (L): CA 54.057 54.057 57.557 -3.500 RESID 13 (L): CB 39.498 39.498 41.932 -2.434 RESID 13 (L): H 6.828 6.828 7.650 -0.822 RESID 14 (S): N 114.839 114.839 115.487 -0.648 RESID 14 (S): HA 3.585 3.585 4.118 -0.533 RESID 14 (S): C 175.435 175.435 177.108 -1.673 RESID 14 (S): CA 58.835 58.835 61.814 -2.979 RESID 14 (S): CB 59.345 59.345 62.358 -3.013 RESID 14 (S): H 8.266 8.266 7.870 0.396 RESID 15 (R): N 121.474 121.474 121.871 -0.397 RESID 15 (R): HA 3.897 3.897 4.110 -0.213 RESID 15 (R): C 176.749 176.749 178.498 -1.749 RESID 15 (R): CA 56.827 56.827 59.094 -2.267 RESID 15 (R): CB 27.154 27.154 30.111 -2.957 RESID 15 (R): H 8.385 8.385 7.725 0.660 RESID 16 (K): N 119.494 119.494 119.724 -0.230 RESID 16 (K): HA 3.947 3.947 4.183 -0.236 RESID 16 (K): C 177.319 177.319 179.116 -1.797 RESID 16 (K): CA 57.412 57.412 59.018 -1.606 RESID 16 (K): CB 30.432 30.432 32.380 -1.948 RESID 16 (K): H 7.269 7.269 7.667 -0.398 RESID 17 (I): N 120.972 120.972 120.426 0.546 RESID 17 (I): HA 2.813 2.813 3.784 -0.971 RESID 17 (I): C 175.324 175.324 177.800 -2.476 RESID 17 (I): CA 63.012 63.012 65.306 -2.295 RESID 17 (I): CB 34.710 34.710 37.958 -3.248 RESID 17 (I): H 7.993 7.993 8.103 -0.110 RESID 18 (G): N 106.894 106.894 106.920 -0.026 RESID 18 (G): C 173.161 173.161 175.714 -2.553 RESID 18 (G): CA 44.450 44.450 47.646 -3.196 RESID 18 (G): H 8.259 8.259 8.415 -0.156 RESID 19 (T): N 113.696 113.696 114.612 -0.916 RESID 19 (T): HA 3.946 3.946 4.175 -0.229 RESID 19 (T): C 173.081 173.081 176.091 -3.010 RESID 19 (T): CA 62.984 62.984 65.034 -2.050 RESID 19 (T): CB 66.403 66.403 68.940 -2.537 RESID 19 (T): H 7.502 7.502 7.525 -0.023 RESID 20 (V): N 123.120 123.120 119.819 3.301 RESID 20 (V): HA 3.649 3.649 3.945 -0.296 RESID 20 (V): C 174.858 174.858 178.193 -3.335 RESID 20 (V): CA 62.761 62.761 65.299 -2.538 RESID 20 (V): CB 29.222 29.222 31.742 -2.520 RESID 20 (V): H 7.168 7.168 7.640 -0.472 RESID 21 (V): N 119.729 119.729 119.690 0.039 RESID 21 (V): HA 3.541 3.541 3.791 -0.250 RESID 21 (V): C 174.410 174.410 177.439 -3.029 RESID 21 (V): CA 61.966 61.966 65.244 -3.278 RESID 21 (V): CB 29.360 29.360 31.163 -1.802 RESID 21 (V): H 8.129 8.129 8.739 -0.610 RESID 22 (R): N 116.239 116.239 119.130 -2.891 RESID 22 (R): HA 3.952 3.952 4.062 -0.110 RESID 22 (R): C 174.899 174.899 177.512 -2.613 RESID 22 (R): CA 56.097 56.097 58.646 -2.549 RESID 22 (R): CB 27.473 27.473 30.289 -2.816 RESID 22 (R): H 7.633 7.633 7.606 0.027 RESID 23 (V): N 115.006 115.006 118.018 -3.012 RESID 23 (V): HA 3.995 3.995 3.900 0.095 RESID 23 (V): C 173.187 173.187 176.527 -3.340 RESID 23 (V): CA 61.107 61.107 65.418 -4.311 RESID 23 (V): CB 29.977 29.977 32.667 -2.690 RESID 23 (V): H 6.886 6.886 7.521 -0.635 RESID 24 (L): N 120.940 120.940 119.244 1.696 RESID 24 (L): HA 4.930 4.930 4.890 0.040 RESID 24 (L): C 171.363 171.363 174.757 -3.394 RESID 24 (L): CA 48.752 48.752 52.524 -3.772 RESID 24 (L): CB 40.669 40.669 42.375 -1.706 RESID 24 (L): H 8.338 8.338 7.513 0.825 RESID 25 (P): HA 4.767 4.767 4.339 0.428 RESID 25 (P): C 176.742 176.742 177.989 -1.247 RESID 25 (P): CA 63.453 63.453 65.152 -1.699 RESID 25 (P): CB 29.004 29.004 31.726 -2.722 RESID 26 (S): N 111.726 111.726 113.182 -1.456 RESID 26 (S): HA 4.422 4.422 4.342 0.080 RESID 26 (S): C 172.811 172.811 175.906 -3.095 RESID 26 (S): CA 57.331 57.331 61.050 -3.719 RESID 26 (S): CB 59.552 59.552 62.756 -3.204 RESID 26 (S): H 8.279 8.279 8.410 -0.131 RESID 27 (S): N 116.503 116.503 118.889 -2.386 RESID 27 (S): HA 4.103 4.103 3.996 0.107 RESID 27 (S): C 174.324 174.324 175.766 -1.442 RESID 27 (S): CA 58.661 58.661 60.667 -2.006 RESID 27 (S): CB 61.593 61.593 62.934 -1.341 RESID 27 (S): H 8.642 8.642 7.819 0.823 RESID 28 (L): N 126.322 126.322 120.835 5.487 RESID 28 (L): HA 4.281 4.281 3.877 0.404 RESID 28 (L): C 175.385 175.385 177.567 -2.182 RESID 28 (L): CA 56.992 56.992 58.037 -1.045 RESID 28 (L): CB 38.241 38.241 41.544 -3.303 RESID 28 (L): H 7.634 7.634 7.519 0.115 RESID 29 (E): N 114.812 114.812 118.127 -3.315 RESID 29 (E): HA 4.230 4.230 3.884 0.346 RESID 29 (E): C 175.711 175.711 179.074 -3.363 RESID 29 (E): CA 56.205 56.205 58.985 -2.780 RESID 29 (E): CB 26.903 26.903 28.847 -1.944 RESID 29 (E): H 8.283 8.283 8.165 0.118 RESID 30 (I): N 121.972 121.972 118.588 3.384 RESID 30 (I): HA 3.773 3.773 3.692 0.081 RESID 30 (I): C 175.177 175.177 177.841 -2.664 RESID 30 (I): CA 62.116 62.116 64.364 -2.248 RESID 30 (I): CB 35.018 35.018 37.739 -2.720 RESID 30 (I): H 7.477 7.477 7.138 0.339 RESID 31 (F): N 117.727 117.727 118.620 -0.893 RESID 31 (F): HA 4.208 4.208 4.350 -0.142 RESID 31 (F): C 174.731 174.731 177.987 -3.256 RESID 31 (F): CA 61.035 61.035 58.476 2.559 RESID 31 (F): CB 36.224 36.224 37.564 -1.340 RESID 31 (F): H 8.137 8.137 6.824 1.313 RESID 32 (E): N 118.271 118.271 121.185 -2.914 RESID 32 (E): HA 2.721 2.721 4.414 -1.693 RESID 32 (E): C 174.785 174.785 178.745 -3.960 RESID 32 (E): CA 57.304 57.304 60.386 -3.082 RESID 32 (E): CB 26.997 26.997 29.525 -2.528 RESID 32 (E): H 8.249 8.249 8.059 0.190 RESID 33 (E): N 119.678 119.678 118.980 0.698 RESID 33 (E): HA 3.887 3.887 4.011 -0.124 RESID 33 (E): C 176.760 176.760 178.997 -2.237 RESID 33 (E): CA 57.241 57.241 58.995 -1.754 RESID 33 (E): CB 26.806 26.806 29.580 -2.774 RESID 33 (E): H 7.971 7.971 7.559 0.412 RESID 34 (L): N 120.144 120.144 121.677 -1.533 RESID 34 (L): HA 4.280 4.280 4.056 0.224 RESID 34 (L): C 174.327 174.327 178.805 -4.478 RESID 34 (L): CA 55.502 55.502 58.117 -2.615 RESID 34 (L): CB 39.354 39.354 42.184 -2.830 RESID 34 (L): H 8.278 8.278 7.573 0.705 RESID 35 (Y): N 119.703 119.703 117.006 2.697 RESID 35 (Y): HA 4.070 4.070 4.249 -0.179 RESID 35 (Y): C 173.298 173.298 177.744 -4.446 RESID 35 (Y): CA 59.098 59.098 60.477 -1.379 RESID 35 (Y): CB 36.534 36.534 37.731 -1.197 RESID 35 (Y): H 8.417 8.417 8.513 -0.096 RESID 36 (K): N 115.392 115.392 119.337 -3.945 RESID 36 (K): HA 3.621 3.621 3.832 -0.211 RESID 36 (K): C 176.456 176.456 178.442 -1.986 RESID 36 (K): CA 57.011 57.011 57.676 -0.665 RESID 36 (K): CB 29.694 29.694 31.924 -2.231 RESID 36 (K): H 8.441 8.441 7.025 1.416 RESID 37 (Y): N 120.325 120.325 120.762 -0.437 RESID 37 (Y): HA 4.078 4.078 4.066 0.012 RESID 37 (Y): C 175.043 175.043 177.238 -2.195 RESID 37 (Y): CA 58.971 58.971 61.493 -2.522 RESID 37 (Y): CB 35.875 35.875 38.569 -2.694 RESID 37 (Y): H 8.344 8.344 8.416 -0.072 RESID 38 (A): N 121.802 121.802 121.048 0.754 RESID 38 (A): HA 3.746 3.746 4.120 -0.374 RESID 38 (A): C 175.962 175.962 179.474 -3.512 RESID 38 (A): CA 51.780 51.780 54.854 -3.074 RESID 38 (A): CB 17.381 17.381 17.974 -0.592 RESID 38 (A): H 8.291 8.291 8.495 -0.204 RESID 39 (L): N 116.563 116.563 117.633 -1.070 RESID 39 (L): HA 3.820 3.820 3.999 -0.179 RESID 39 (L): C 176.020 176.020 178.278 -2.258 RESID 39 (L): CA 54.011 54.011 57.483 -3.472 RESID 39 (L): CB 39.796 39.796 41.889 -2.093 RESID 39 (L): H 7.865 7.865 7.641 0.224 RESID 40 (N): N 115.561 115.561 116.031 -0.470 RESID 40 (N): HA 4.436 4.436 4.560 -0.124 RESID 40 (N): C 173.390 173.390 177.469 -4.079 RESID 40 (N): CA 51.492 51.492 55.166 -3.674 RESID 40 (N): CB 36.401 36.401 38.757 -2.356 RESID 40 (N): H 7.467 7.467 7.672 -0.205 RESID 41 (E): N 120.609 120.609 119.483 1.126 RESID 41 (E): HA 3.986 3.986 4.135 -0.149 RESID 41 (E): C 174.161 174.161 177.937 -3.776 RESID 41 (E): CA 54.775 54.775 58.353 -3.578 RESID 41 (E): CB 27.094 27.094 28.828 -1.734 RESID 41 (E): H 7.817 7.817 7.693 0.124 RESID 42 (N): N 118.453 118.453 118.294 0.159 RESID 42 (N): HA 4.618 4.618 4.547 0.071 RESID 42 (N): C 172.912 172.912 176.338 -3.426 RESID 42 (N): CA 50.988 50.988 55.368 -4.380 RESID 42 (N): CB 36.267 36.267 38.809 -2.542 RESID 42 (N): H 8.087 8.087 8.105 -0.018 RESID 43 (S): N 115.581 115.581 115.462 0.119 RESID 43 (S): HA 4.292 4.292 4.369 -0.077 RESID 43 (S): C 172.136 172.136 173.770 -1.634 RESID 43 (S): CA 56.202 56.202 59.530 -3.328 RESID 43 (S): CB 60.909 60.909 61.803 -0.894 RESID 43 (S): H 8.062 8.062 7.712 0.350 RESID 44 (N): N 120.517 120.517 120.766 -0.249 RESID 44 (N): HA 4.617 4.617 4.853 -0.236 RESID 44 (N): C 172.545 172.545 172.818 -0.273 RESID 44 (N): CA 51.174 51.174 53.128 -1.954 RESID 44 (N): CB 36.208 36.208 40.458 -4.250 RESID 44 (N): H 8.329 8.329 8.442 -0.113 RESID 45 (D): N 120.294 120.294 120.444 -0.150 RESID 45 (D): HA 4.500 4.500 5.036 -0.536 RESID 45 (D): C 173.835 173.835 174.779 -0.944 RESID 45 (D): CA 52.030 52.030 54.256 -2.226 RESID 45 (D): CB 38.326 38.326 42.965 -4.639 RESID 45 (D): H 8.220 8.220 8.362 -0.142 RESID 46 (R): N 121.139 121.139 122.104 -0.965 RESID 46 (R): HA 4.274 4.274 4.483 -0.209 RESID 46 (R): C 174.032 174.032 175.543 -1.511 RESID 46 (R): CA 53.425 53.425 56.060 -2.635 RESID 46 (R): CB 27.615 27.615 31.382 -3.767 RESID 46 (R): H 8.180 8.180 8.494 -0.314 RESID 47 (S): N 116.289 116.289 114.126 2.163 RESID 47 (S): HA 4.269 4.269 4.100 0.169 RESID 47 (S): C 172.337 172.337 174.221 -1.884 RESID 47 (S): CA 56.379 56.379 58.744 -2.365 RESID 47 (S): CB 60.970 60.970 62.552 -1.582 RESID 47 (S): H 8.236 8.236 8.589 -0.353 RESID 48 (E): N 122.019 122.019 120.299 1.720 RESID 48 (E): HA 4.134 4.134 4.170 -0.036 RESID 48 (E): C 174.002 174.002 176.004 -2.002 RESID 48 (E): CA 54.285 54.285 56.828 -2.543 RESID 48 (E): CB 27.192 27.192 30.315 -3.123 RESID 48 (E): H 8.423 8.423 8.137 0.286 RESID 49 (H): N 119.075 119.075 121.185 -2.110 RESID 49 (H): HA 4.486 4.486 4.719 -0.233 RESID 49 (H): C 172.663 172.663 174.590 -1.927 RESID 49 (H): CA 53.775 53.775 55.458 -1.683 RESID 49 (H): CB 27.714 27.714 31.123 -3.409 RESID 49 (H): H 8.117 8.117 8.508 -0.391 RESID 50 (H): N 119.483 119.483 121.511 -2.028 RESID 50 (H): HA 4.538 4.538 4.668 -0.130 RESID 50 (H): C 172.355 172.355 175.694 -3.339 RESID 50 (H): CA 53.433 53.433 57.196 -3.763 RESID 50 (H): CB 27.694 27.694 31.057 -3.363 RESID 50 (H): H 8.068 8.068 8.672 -0.604 RESID 51 (K): N 122.136 122.136 121.251 0.885 RESID 51 (K): HA 4.215 4.215 4.410 -0.195 RESID 51 (K): C 173.474 173.474 175.432 -1.958 RESID 51 (K): CA 53.445 53.445 56.307 -2.862 RESID 51 (K): CB 30.329 30.329 32.835 -2.506 RESID 51 (K): H 8.121 8.121 8.501 -0.380 RESID 52 (K): N 124.022 124.022 123.088 0.934 RESID 52 (K): HA 4.508 4.508 4.019 0.489 RESID 52 (K): C 171.685 171.685 173.894 -2.209 RESID 52 (K): CA 51.516 51.516 56.210 -4.694 RESID 52 (K): CB 29.818 29.818 32.084 -2.267 RESID 52 (K): H 8.262 8.262 8.593 -0.331 RESID 53 (P): HA 4.340 4.340 3.285 1.055 RESID 53 (P): C 173.830 173.830 176.874 -3.044 RESID 53 (P): CA 60.496 60.496 62.337 -1.841 RESID 53 (P): CB 29.444 29.444 32.275 -2.831 RESID 54 (R): N 121.870 121.870 121.307 0.563 RESID 54 (R): HA 4.279 4.279 4.589 -0.310 RESID 54 (R): C 173.560 173.560 176.757 -3.197 RESID 54 (R): CA 53.172 53.172 54.516 -1.344 RESID 54 (R): CB 28.273 28.273 29.046 -0.772 RESID 54 (R): H 8.396 8.396 8.250 0.146 RESID 55 (I): N 122.683 122.683 118.420 4.263 RESID 55 (I): HA 4.117 4.117 4.223 -0.106 RESID 55 (I): C 173.034 173.034 176.099 -3.065 RESID 55 (I): CA 58.378 58.378 61.717 -3.339 RESID 55 (I): CB 36.113 36.113 38.810 -2.697 RESID 55 (I): H 8.258 8.258 7.909 0.349 RESID 56 (D): N 123.975 123.975 120.345 3.630 RESID 56 (D): HA 4.581 4.581 4.674 -0.093 RESID 56 (D): C 172.780 172.780 174.308 -1.528 RESID 56 (D): CA 51.525 51.525 53.580 -2.055 RESID 56 (D): CB 38.460 38.460 42.478 -4.018 RESID 56 (D): H 8.364 8.364 8.340 0.024 RESID 57 (D): N 121.471 121.471 123.265 -1.794 RESID 57 (D): HA 4.563 4.563 4.800 -0.237 RESID 57 (D): C 173.851 173.851 175.889 -2.038 RESID 57 (D): CA 51.586 51.586 53.934 -2.348 RESID 57 (D): CB 38.468 38.468 41.904 -3.436 RESID 57 (D): H 8.393 8.393 8.370 0.023 RESID 58 (S): N 116.207 116.207 116.422 -0.215 RESID 58 (S): C 172.389 172.389 174.518 -2.129 RESID 58 (S): CA 56.129 56.129 58.620 -2.491 RESID 58 (S): CB 60.945 60.945 63.456 -2.511 RESID 58 (S): H 8.331 8.331 8.329 0.002 RESID 59 (S): N 117.805 117.805 116.207 1.598 RESID 59 (S): C 171.778 171.778 172.935 -1.157 RESID 59 (S): CA 56.290 56.290 59.584 -3.294 RESID 59 (S): CB 60.930 60.930 62.708 -1.778 RESID 59 (S): H 8.334 8.334 7.900 0.434 RESID 60 (D): N 122.124 122.124 120.268 1.856 RESID 60 (D): HA 4.512 4.512 4.545 -0.033 RESID 60 (D): C 173.550 173.550 174.637 -1.087 RESID 60 (D): CA 51.916 51.916 54.831 -2.915 RESID 60 (D): CB 38.264 38.264 41.260 -2.996 RESID 60 (D): H 8.278 8.278 8.027 0.251 RESID 61 (L): N 121.450 121.450 125.060 -3.610 RESID 61 (L): HA 4.223 4.223 4.483 -0.260 RESID 61 (L): C 174.603 174.603 176.854 -2.251 RESID 61 (L): CA 52.640 52.640 53.940 -1.300 RESID 61 (L): CB 39.502 39.502 43.431 -3.929 RESID 61 (L): H 7.931 7.931 8.013 -0.082 RESID 62 (L): N 122.042 122.042 118.873 3.169 RESID 62 (L): HA 4.273 4.273 3.919 0.354 RESID 62 (L): C 174.372 174.372 177.621 -3.249 RESID 62 (L): CA 52.339 52.339 57.415 -5.076 RESID 62 (L): CB 39.426 39.426 41.081 -1.655 RESID 62 (L): H 8.023 8.023 8.811 -0.788 RESID 63 (K): N 122.782 122.782 121.001 1.781 RESID 63 (K): HA 4.349 4.349 4.321 0.028 RESID 63 (K): C 173.936 173.936 176.721 -2.785 RESID 63 (K): CA 53.305 53.305 56.621 -3.316 RESID 63 (K): CB 30.305 30.305 31.309 -1.004 RESID 63 (K): H 8.145 8.145 8.338 -0.193 RESID 64 (T): N 115.478 115.478 112.280 3.198 RESID 64 (T): HA 4.298 4.298 4.408 -0.110 RESID 64 (T): C 171.473 171.473 175.234 -3.761 RESID 64 (T): CA 58.943 58.943 63.160 -4.217 RESID 64 (T): CB 67.038 67.038 69.568 -2.530 RESID 64 (T): H 8.196 8.196 8.021 0.175 RESID 65 (D): N 122.013 122.013 124.408 -2.395 RESID 65 (D): C 173.191 173.191 175.519 -2.328 RESID 65 (D): CA 51.628 51.628 55.136 -3.507 RESID 65 (D): CB 38.495 38.495 40.973 -2.478 RESID 65 (D): H 8.307 8.307 8.256 0.051 RESID 66 (E): N 121.260 121.260 124.441 -3.181 RESID 66 (E): HA 4.235 4.235 4.436 -0.201 RESID 66 (E): C 172.706 172.706 175.925 -3.219 RESID 66 (E): CA 53.881 53.881 55.821 -1.940 RESID 66 (E): CB 27.731 27.731 29.684 -1.953 RESID 66 (E): H 8.216 8.216 8.459 -0.243 N HA C CA CB H RESID 1 (M): -1.648 -0.593 -1.943 -2.501 -4.338 0.372 RESID 2 (S): 0.169 -0.131 -2.219 -2.229 -2.999 -0.072 RESID 3 (K): -3.949 -0.033 -1.961 -2.627 -1.347 -0.496 RESID 4 (L): -3.049 -0.092 0.789 -2.393 -2.076 -0.056 RESID 5 (F): -0.869 -0.362 ----- -1.739 -5.949 0.764 RESID 6 (L): ----- -1.088 -1.452 -2.817 -3.625 ----- RESID 7 (D): -1.035 -0.393 -1.353 -1.066 -2.415 -0.950 RESID 8 (E): -1.866 -0.135 -1.921 -2.558 -2.537 -0.145 RESID 9 (L): 1.608 -0.229 -2.425 -3.665 -2.437 -0.576 RESID 10 (P): ----- -0.028 -3.013 -2.835 -3.268 ----- RESID 11 (E): 0.508 -0.040 -3.082 -2.640 -2.976 -0.142 RESID 12 (S): -2.107 -0.323 -2.630 -2.939 -3.249 0.146 RESID 13 (L): 1.406 -0.095 -3.190 -3.500 -2.434 -0.822 RESID 14 (S): -0.648 -0.533 -1.673 -2.979 -3.013 0.396 RESID 15 (R): -0.397 -0.213 -1.749 -2.267 -2.957 0.660 RESID 16 (K): -0.230 -0.236 -1.797 -1.606 -1.948 -0.398 RESID 17 (I): 0.546 -0.971 -2.476 -2.295 -3.248 -0.110 RESID 18 (G): -0.026 ----- -2.553 -3.196 ----- -0.156 RESID 19 (T): -0.916 -0.229 -3.010 -2.050 -2.537 -0.023 RESID 20 (V): 3.301 -0.296 -3.335 -2.538 -2.520 -0.472 RESID 21 (V): 0.039 -0.250 -3.029 -3.278 -1.802 -0.610 RESID 22 (R): -2.891 -0.110 -2.613 -2.549 -2.816 0.027 RESID 23 (V): -3.012 0.095 -3.340 -4.311 -2.690 -0.635 RESID 24 (L): 1.696 0.040 -3.394 -3.772 -1.706 0.825 RESID 25 (P): ----- 0.428 -1.247 -1.699 -2.722 ----- RESID 26 (S): -1.456 0.080 -3.095 -3.719 -3.204 -0.131 RESID 27 (S): -2.386 0.107 -1.442 -2.006 -1.341 0.823 RESID 28 (L): 5.487 0.404 -2.182 -1.045 -3.303 0.115 RESID 29 (E): -3.315 0.346 -3.363 -2.780 -1.944 0.118 RESID 30 (I): 3.384 0.081 -2.664 -2.248 -2.720 0.339 RESID 31 (F): -0.893 -0.142 -3.256 2.559 -1.340 1.313 RESID 32 (E): -2.914 -1.693 -3.960 -3.082 -2.528 0.190 RESID 33 (E): 0.698 -0.124 -2.237 -1.754 -2.774 0.412 RESID 34 (L): -1.533 0.224 -4.478 -2.615 -2.830 0.705 RESID 35 (Y): 2.697 -0.179 -4.446 -1.379 -1.197 -0.096 RESID 36 (K): -3.945 -0.211 -1.986 -0.665 -2.231 1.416 RESID 37 (Y): -0.437 0.012 -2.195 -2.522 -2.694 -0.072 RESID 38 (A): 0.754 -0.374 -3.512 -3.074 -0.592 -0.204 RESID 39 (L): -1.070 -0.179 -2.258 -3.472 -2.093 0.224 RESID 40 (N): -0.470 -0.124 -4.079 -3.674 -2.356 -0.205 RESID 41 (E): 1.126 -0.149 -3.776 -3.578 -1.734 0.124 RESID 42 (N): 0.159 0.071 -3.426 -4.380 -2.542 -0.018 RESID 43 (S): 0.119 -0.077 -1.634 -3.328 -0.894 0.350 RESID 44 (N): -0.249 -0.236 -0.273 -1.954 -4.250 -0.113 RESID 45 (D): -0.150 -0.536 -0.944 -2.226 -4.639 -0.142 RESID 46 (R): -0.965 -0.209 -1.511 -2.635 -3.767 -0.314 RESID 47 (S): 2.163 0.169 -1.884 -2.365 -1.582 -0.353 RESID 48 (E): 1.720 -0.036 -2.002 -2.543 -3.123 0.286 RESID 49 (H): -2.110 -0.233 -1.927 -1.683 -3.409 -0.391 RESID 50 (H): -2.028 -0.130 -3.339 -3.763 -3.363 -0.604 RESID 51 (K): 0.885 -0.195 -1.958 -2.862 -2.506 -0.380 RESID 52 (K): 0.934 0.489 -2.209 -4.694 -2.267 -0.331 RESID 53 (P): ----- 1.055 -3.044 -1.841 -2.831 ----- RESID 54 (R): 0.563 -0.310 -3.197 -1.344 -0.772 0.146 RESID 55 (I): 4.263 -0.106 -3.065 -3.339 -2.697 0.349 RESID 56 (D): 3.630 -0.093 -1.528 -2.055 -4.018 0.024 RESID 57 (D): -1.794 -0.237 -2.038 -2.348 -3.436 0.023 RESID 58 (S): -0.215 ----- -2.129 -2.491 -2.511 0.002 RESID 59 (S): 1.598 ----- -1.157 -3.294 -1.778 0.434 RESID 60 (D): 1.856 -0.033 -1.087 -2.915 -2.996 0.251 RESID 61 (L): -3.610 -0.260 -2.251 -1.300 -3.929 -0.082 RESID 62 (L): 3.169 0.354 -3.249 -5.076 -1.655 -0.788 RESID 63 (K): 1.781 0.028 -2.785 -3.316 -1.004 -0.193 RESID 64 (T): 3.198 -0.110 -3.761 -4.217 -2.530 0.175 RESID 65 (D): -2.395 ----- -2.328 -3.507 -2.478 0.051 RESID 66 (E): -3.181 -0.201 -3.219 -1.940 -1.953 -0.243 DATA CS_STAT_INFO N RMS: 2.148 ppm Count: 62 Average Difference: 0.134 +/- 2.161 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 64 Average Difference: 0.130 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 2.619 ppm Count: 66 Average Difference: 2.430 +/- 0.986 ppm DATA CS_STAT_INFO CA RMS: 2.831 ppm Count: 67 Average Difference: 2.612 +/- 1.100 ppm DATA CS_STAT_INFO CB RMS: 2.780 ppm Count: 66 Average Difference: 2.613 +/- 0.956 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 62 Average Difference: -0.012 +/- 0.466 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 0 (M): C 173.346 173.346 175.856 -2.510 RESID 0 (M): CA 52.930 52.930 54.517 -1.587 RESID 0 (M): CB 29.966 29.966 34.038 -4.072 RESID 1 (M): N 121.822 121.822 119.596 2.226 RESID 1 (M): HA 4.378 4.378 4.600 -0.222 RESID 1 (M): C 173.585 173.585 175.852 -2.267 RESID 1 (M): CA 52.943 52.943 54.832 -1.889 RESID 1 (M): CB 30.112 30.112 33.858 -3.746 RESID 1 (M): H 8.553 8.553 8.111 0.442 RESID 2 (S): N 117.291 117.291 119.081 -1.790 RESID 2 (S): HA 4.402 4.402 4.446 -0.044 RESID 2 (S): C 171.427 171.427 174.070 -2.643 RESID 2 (S): CA 55.920 55.920 58.884 -2.964 RESID 2 (S): CB 61.033 61.033 62.650 -1.617 RESID 2 (S): H 8.337 8.337 8.646 -0.309 RESID 3 (K): N 121.932 121.932 125.866 -3.934 RESID 3 (K): HA 4.282 4.282 4.662 -0.380 RESID 3 (K): C 173.822 173.822 176.155 -2.333 RESID 3 (K): CA 53.556 53.556 55.489 -1.933 RESID 3 (K): CB 30.569 30.569 33.436 -2.867 RESID 3 (K): H 8.216 8.216 8.214 0.002 RESID 4 (L): N 123.131 123.131 118.273 4.858 RESID 4 (L): HA 4.310 4.310 4.080 0.230 RESID 4 (L): C 176.226 176.226 175.524 0.702 RESID 4 (L): CA 52.753 52.753 55.580 -2.827 RESID 4 (L): CB 39.626 39.626 40.492 -0.866 RESID 4 (L): H 8.301 8.301 8.874 -0.573 RESID 5 (F): N 122.547 122.547 117.126 5.421 RESID 5 (F): HA 4.313 4.313 4.639 -0.326 RESID 5 (F): CA 56.963 56.963 58.953 -1.990 RESID 5 (F): CB 35.205 35.205 40.056 -4.851 RESID 5 (F): H 8.764 8.764 7.808 0.956 RESID 6 (L): HA 3.079 3.079 4.145 -1.066 RESID 6 (L): C 175.830 175.830 177.696 -1.866 RESID 6 (L): CA 54.075 54.075 57.051 -2.976 RESID 6 (L): CB 38.429 38.429 42.108 -3.679 RESID 7 (D): N 116.164 116.164 116.290 -0.126 RESID 7 (D): HA 4.294 4.294 4.499 -0.205 RESID 7 (D): C 174.240 174.240 177.235 -2.995 RESID 7 (D): CA 53.201 53.201 56.005 -2.804 RESID 7 (D): CB 37.826 37.826 40.987 -3.161 RESID 7 (D): H 7.488 7.488 8.419 -0.931 RESID 8 (E): N 116.711 116.711 117.878 -1.167 RESID 8 (E): HA 4.296 4.296 4.160 0.136 RESID 8 (E): C 173.322 173.322 177.611 -4.289 RESID 8 (E): CA 53.231 53.231 57.451 -4.220 RESID 8 (E): CB 27.333 27.333 30.239 -2.906 RESID 8 (E): H 7.496 7.496 7.600 -0.104 RESID 9 (L): N 117.751 117.751 118.936 -1.185 RESID 9 (L): HA 4.313 4.313 4.301 0.012 RESID 9 (L): C 171.541 171.541 174.966 -3.425 RESID 9 (L): CA 49.264 49.264 52.968 -3.704 RESID 9 (L): CB 38.581 38.581 40.069 -1.488 RESID 9 (L): H 6.803 6.803 7.263 -0.460 RESID 10 (P): HA 4.311 4.311 4.395 -0.084 RESID 10 (P): C 174.746 174.746 178.037 -3.291 RESID 10 (P): CA 60.083 60.083 63.460 -3.377 RESID 10 (P): CB 29.131 29.131 32.288 -3.158 RESID 11 (E): N 125.693 125.693 123.291 2.402 RESID 11 (E): HA 3.854 3.854 4.016 -0.162 RESID 11 (E): C 175.180 175.180 178.206 -3.026 RESID 11 (E): CA 57.035 57.035 59.353 -2.318 RESID 11 (E): CB 26.761 26.761 28.748 -1.987 RESID 11 (E): H 8.777 8.777 8.831 -0.054 RESID 12 (S): N 111.734 111.734 116.052 -4.318 RESID 12 (S): HA 3.884 3.884 4.183 -0.299 RESID 12 (S): C 173.687 173.687 176.190 -2.503 RESID 12 (S): CA 58.230 58.230 61.518 -3.288 RESID 12 (S): CB 58.977 58.977 62.627 -3.651 RESID 12 (S): H 8.563 8.563 8.370 0.193 RESID 13 (L): N 122.925 122.925 120.294 2.631 RESID 13 (L): HA 4.081 4.081 4.179 -0.098 RESID 13 (L): C 175.385 175.385 178.057 -2.672 RESID 13 (L): CA 54.057 54.057 56.627 -2.570 RESID 13 (L): CB 39.498 39.498 42.010 -2.511 RESID 13 (L): H 6.828 6.828 7.559 -0.731 RESID 14 (S): N 114.839 114.839 115.257 -0.418 RESID 14 (S): HA 3.585 3.585 4.057 -0.472 RESID 14 (S): C 175.435 175.435 176.916 -1.481 RESID 14 (S): CA 58.835 58.835 61.252 -2.417 RESID 14 (S): CB 59.345 59.345 62.768 -3.423 RESID 14 (S): H 8.266 8.266 7.988 0.278 RESID 15 (R): N 121.474 121.474 122.260 -0.786 RESID 15 (R): HA 3.897 3.897 4.065 -0.168 RESID 15 (R): C 176.749 176.749 178.681 -1.932 RESID 15 (R): CA 56.827 56.827 59.545 -2.718 RESID 15 (R): CB 27.154 27.154 30.221 -3.067 RESID 15 (R): H 8.385 8.385 7.877 0.508 RESID 16 (K): N 119.494 119.494 118.734 0.760 RESID 16 (K): HA 3.947 3.947 4.155 -0.208 RESID 16 (K): C 177.319 177.319 179.188 -1.869 RESID 16 (K): CA 57.412 57.412 58.990 -1.578 RESID 16 (K): CB 30.432 30.432 32.431 -1.999 RESID 16 (K): H 7.269 7.269 7.609 -0.340 RESID 17 (I): N 120.972 120.972 120.471 0.501 RESID 17 (I): HA 2.813 2.813 3.815 -1.002 RESID 17 (I): C 175.324 175.324 177.691 -2.367 RESID 17 (I): CA 63.012 63.012 65.092 -2.080 RESID 17 (I): CB 34.710 34.710 37.907 -3.197 RESID 17 (I): H 7.993 7.993 8.326 -0.333 RESID 18 (G): N 106.894 106.894 106.422 0.472 RESID 18 (G): C 173.161 173.161 175.749 -2.588 RESID 18 (G): CA 44.450 44.450 47.550 -3.100 RESID 18 (G): H 8.259 8.259 8.774 -0.515 RESID 19 (T): N 113.696 113.696 116.083 -2.387 RESID 19 (T): HA 3.946 3.946 4.077 -0.131 RESID 19 (T): C 173.081 173.081 175.974 -2.893 RESID 19 (T): CA 62.984 62.984 65.138 -2.154 RESID 19 (T): CB 66.403 66.403 68.788 -2.385 RESID 19 (T): H 7.502 7.502 7.358 0.144 RESID 20 (V): N 123.120 123.120 120.514 2.606 RESID 20 (V): HA 3.649 3.649 3.940 -0.291 RESID 20 (V): C 174.858 174.858 177.982 -3.124 RESID 20 (V): CA 62.761 62.761 65.241 -2.480 RESID 20 (V): CB 29.222 29.222 31.848 -2.626 RESID 20 (V): H 7.168 7.168 7.371 -0.203 RESID 21 (V): N 119.729 119.729 119.936 -0.207 RESID 21 (V): HA 3.541 3.541 3.767 -0.226 RESID 21 (V): C 174.410 174.410 177.170 -2.760 RESID 21 (V): CA 61.966 61.966 65.443 -3.477 RESID 21 (V): CB 29.360 29.360 30.785 -1.425 RESID 21 (V): H 8.129 8.129 8.689 -0.560 RESID 22 (R): N 116.239 116.239 118.149 -1.910 RESID 22 (R): HA 3.952 3.952 4.065 -0.113 RESID 22 (R): C 174.899 174.899 178.087 -3.188 RESID 22 (R): CA 56.097 56.097 58.745 -2.648 RESID 22 (R): CB 27.473 27.473 30.118 -2.645 RESID 22 (R): H 7.633 7.633 7.613 0.020 RESID 23 (V): N 115.006 115.006 117.972 -2.966 RESID 23 (V): HA 3.995 3.995 3.912 0.083 RESID 23 (V): C 173.187 173.187 176.555 -3.368 RESID 23 (V): CA 61.107 61.107 64.948 -3.841 RESID 23 (V): CB 29.977 29.977 32.535 -2.558 RESID 23 (V): H 6.886 6.886 7.749 -0.863 RESID 24 (L): N 120.940 120.940 119.732 1.208 RESID 24 (L): HA 4.930 4.930 4.885 0.045 RESID 24 (L): C 171.363 171.363 175.174 -3.811 RESID 24 (L): CA 48.752 48.752 51.722 -2.970 RESID 24 (L): CB 40.669 40.669 41.671 -1.002 RESID 24 (L): H 8.338 8.338 7.275 1.063 RESID 25 (P): HA 4.767 4.767 4.433 0.334 RESID 25 (P): C 176.742 176.742 178.122 -1.380 RESID 25 (P): CA 63.453 63.453 65.043 -1.589 RESID 25 (P): CB 29.004 29.004 31.835 -2.831 RESID 26 (S): N 111.726 111.726 113.733 -2.007 RESID 26 (S): HA 4.422 4.422 4.267 0.155 RESID 26 (S): C 172.811 172.811 176.292 -3.481 RESID 26 (S): CA 57.331 57.331 60.144 -2.813 RESID 26 (S): CB 59.552 59.552 62.622 -3.070 RESID 26 (S): H 8.279 8.279 8.527 -0.248 RESID 27 (S): N 116.503 116.503 119.502 -2.999 RESID 27 (S): HA 4.103 4.103 4.047 0.056 RESID 27 (S): C 174.324 174.324 176.347 -2.023 RESID 27 (S): CA 58.661 58.661 60.602 -1.941 RESID 27 (S): CB 61.593 61.593 62.912 -1.319 RESID 27 (S): H 8.642 8.642 8.002 0.640 RESID 28 (L): N 126.322 126.322 122.400 3.922 RESID 28 (L): HA 4.281 4.281 4.175 0.106 RESID 28 (L): C 175.385 175.385 177.839 -2.454 RESID 28 (L): CA 56.992 56.992 57.819 -0.827 RESID 28 (L): CB 38.241 38.241 41.675 -3.434 RESID 28 (L): H 7.634 7.634 7.829 -0.195 RESID 29 (E): N 114.812 114.812 118.885 -4.073 RESID 29 (E): HA 4.230 4.230 4.070 0.160 RESID 29 (E): C 175.711 175.711 178.721 -3.010 RESID 29 (E): CA 56.205 56.205 59.550 -3.345 RESID 29 (E): CB 26.903 26.903 29.366 -2.463 RESID 29 (E): H 8.283 8.283 7.669 0.614 RESID 30 (I): N 121.972 121.972 118.450 3.522 RESID 30 (I): HA 3.773 3.773 3.725 0.048 RESID 30 (I): C 175.177 175.177 177.690 -2.513 RESID 30 (I): CA 62.116 62.116 64.876 -2.760 RESID 30 (I): CB 35.018 35.018 37.715 -2.697 RESID 30 (I): H 7.477 7.477 7.237 0.240 RESID 31 (F): N 117.727 117.727 119.232 -1.505 RESID 31 (F): HA 4.208 4.208 4.246 -0.038 RESID 31 (F): C 174.731 174.731 177.798 -3.067 RESID 31 (F): CA 61.035 61.035 60.003 1.032 RESID 31 (F): CB 36.224 36.224 38.319 -2.095 RESID 31 (F): H 8.137 8.137 7.003 1.134 RESID 32 (E): N 118.271 118.271 119.182 -0.911 RESID 32 (E): HA 2.721 2.721 4.510 -1.789 RESID 32 (E): C 174.785 174.785 179.217 -4.432 RESID 32 (E): CA 57.304 57.304 59.961 -2.657 RESID 32 (E): CB 26.997 26.997 28.897 -1.900 RESID 32 (E): H 8.249 8.249 8.942 -0.693 RESID 33 (E): N 119.678 119.678 119.616 0.062 RESID 33 (E): HA 3.887 3.887 4.074 -0.187 RESID 33 (E): C 176.760 176.760 178.839 -2.079 RESID 33 (E): CA 57.241 57.241 58.790 -1.549 RESID 33 (E): CB 26.806 26.806 29.512 -2.706 RESID 33 (E): H 7.971 7.971 7.639 0.332 RESID 34 (L): N 120.144 120.144 121.819 -1.675 RESID 34 (L): HA 4.280 4.280 4.038 0.242 RESID 34 (L): C 174.327 174.327 178.510 -4.183 RESID 34 (L): CA 55.502 55.502 58.007 -2.505 RESID 34 (L): CB 39.354 39.354 42.220 -2.866 RESID 34 (L): H 8.278 8.278 7.706 0.572 RESID 35 (Y): N 119.703 119.703 116.842 2.861 RESID 35 (Y): HA 4.070 4.070 4.262 -0.192 RESID 35 (Y): C 173.298 173.298 177.613 -4.315 RESID 35 (Y): CA 59.098 59.098 60.489 -1.391 RESID 35 (Y): CB 36.534 36.534 37.761 -1.227 RESID 35 (Y): H 8.417 8.417 8.486 -0.069 RESID 36 (K): N 115.392 115.392 119.455 -4.063 RESID 36 (K): HA 3.621 3.621 3.771 -0.150 RESID 36 (K): C 176.456 176.456 178.675 -2.219 RESID 36 (K): CA 57.011 57.011 58.340 -1.329 RESID 36 (K): CB 29.694 29.694 31.628 -1.934 RESID 36 (K): H 8.441 8.441 7.144 1.297 RESID 37 (Y): N 120.325 120.325 120.886 -0.561 RESID 37 (Y): HA 4.078 4.078 4.112 -0.034 RESID 37 (Y): C 175.043 175.043 177.041 -1.998 RESID 37 (Y): CA 58.971 58.971 61.472 -2.502 RESID 37 (Y): CB 35.875 35.875 38.593 -2.718 RESID 37 (Y): H 8.344 8.344 8.068 0.276 RESID 38 (A): N 121.802 121.802 121.309 0.493 RESID 38 (A): HA 3.746 3.746 4.187 -0.441 RESID 38 (A): C 175.962 175.962 179.275 -3.313 RESID 38 (A): CA 51.780 51.780 54.378 -2.598 RESID 38 (A): CB 17.381 17.381 18.335 -0.954 RESID 38 (A): H 8.291 8.291 7.846 0.445 RESID 39 (L): N 116.563 116.563 119.224 -2.661 RESID 39 (L): HA 3.820 3.820 3.941 -0.121 RESID 39 (L): C 176.020 176.020 178.767 -2.747 RESID 39 (L): CA 54.011 54.011 57.777 -3.766 RESID 39 (L): CB 39.796 39.796 41.815 -2.019 RESID 39 (L): H 7.865 7.865 7.844 0.021 RESID 40 (N): N 115.561 115.561 116.840 -1.279 RESID 40 (N): HA 4.436 4.436 4.690 -0.254 RESID 40 (N): C 173.390 173.390 176.745 -3.355 RESID 40 (N): CA 51.492 51.492 55.152 -3.660 RESID 40 (N): CB 36.401 36.401 38.515 -2.114 RESID 40 (N): H 7.467 7.467 7.519 -0.052 RESID 41 (E): N 120.609 120.609 118.331 2.278 RESID 41 (E): HA 3.986 3.986 3.997 -0.011 RESID 41 (E): C 174.161 174.161 177.614 -3.453 RESID 41 (E): CA 54.775 54.775 58.806 -4.031 RESID 41 (E): CB 27.094 27.094 29.072 -1.978 RESID 41 (E): H 7.817 7.817 7.733 0.084 RESID 42 (N): N 118.453 118.453 116.816 1.637 RESID 42 (N): HA 4.618 4.618 4.684 -0.066 RESID 42 (N): C 172.912 172.912 175.359 -2.447 RESID 42 (N): CA 50.988 50.988 54.873 -3.885 RESID 42 (N): CB 36.267 36.267 39.919 -3.651 RESID 42 (N): H 8.087 8.087 7.764 0.323 RESID 43 (S): N 115.581 115.581 111.083 4.498 RESID 43 (S): HA 4.292 4.292 4.574 -0.282 RESID 43 (S): C 172.136 172.136 172.114 0.022 RESID 43 (S): CA 56.202 56.202 58.049 -1.847 RESID 43 (S): CB 60.909 60.909 64.162 -3.253 RESID 43 (S): H 8.062 8.062 7.437 0.625 RESID 44 (N): N 120.517 120.517 120.195 0.322 RESID 44 (N): HA 4.617 4.617 4.882 -0.265 RESID 44 (N): C 172.545 172.545 173.907 -1.362 RESID 44 (N): CA 51.174 51.174 53.067 -1.893 RESID 44 (N): CB 36.208 36.208 39.176 -2.968 RESID 44 (N): H 8.329 8.329 8.685 -0.356 RESID 45 (D): N 120.294 120.294 119.353 0.941 RESID 45 (D): HA 4.500 4.500 4.954 -0.454 RESID 45 (D): C 173.835 173.835 176.379 -2.544 RESID 45 (D): CA 52.030 52.030 52.538 -0.508 RESID 45 (D): CB 38.326 38.326 42.588 -4.262 RESID 45 (D): H 8.220 8.220 7.898 0.322 RESID 46 (R): N 121.139 121.139 120.511 0.628 RESID 46 (R): HA 4.274 4.274 4.429 -0.155 RESID 46 (R): C 174.032 174.032 176.218 -2.186 RESID 46 (R): CA 53.425 53.425 56.511 -3.086 RESID 46 (R): CB 27.615 27.615 30.992 -3.377 RESID 46 (R): H 8.180 8.180 8.511 -0.331 RESID 47 (S): N 116.289 116.289 113.805 2.484 RESID 47 (S): HA 4.269 4.269 4.250 0.019 RESID 47 (S): C 172.337 172.337 173.320 -0.983 RESID 47 (S): CA 56.379 56.379 58.047 -1.669 RESID 47 (S): CB 60.970 60.970 63.251 -2.281 RESID 47 (S): H 8.236 8.236 8.374 -0.138 RESID 48 (E): N 122.019 122.019 125.103 -3.084 RESID 48 (E): HA 4.134 4.134 4.353 -0.219 RESID 48 (E): C 174.002 174.002 175.809 -1.807 RESID 48 (E): CA 54.285 54.285 55.770 -1.485 RESID 48 (E): CB 27.192 27.192 29.508 -2.316 RESID 48 (E): H 8.423 8.423 8.315 0.108 RESID 49 (H): N 119.075 119.075 119.294 -0.219 RESID 49 (H): HA 4.486 4.486 4.796 -0.310 RESID 49 (H): C 172.663 172.663 174.973 -2.310 RESID 49 (H): CA 53.775 53.775 55.758 -1.983 RESID 49 (H): CB 27.714 27.714 30.611 -2.897 RESID 49 (H): H 8.117 8.117 7.978 0.139 RESID 50 (H): N 119.483 119.483 118.065 1.418 RESID 50 (H): HA 4.538 4.538 4.620 -0.082 RESID 50 (H): C 172.355 172.355 173.646 -1.291 RESID 50 (H): CA 53.433 53.433 56.578 -3.145 RESID 50 (H): CB 27.694 27.694 30.195 -2.501 RESID 50 (H): H 8.068 8.068 8.363 -0.295 RESID 51 (K): N 122.136 122.136 124.585 -2.449 RESID 51 (K): HA 4.215 4.215 4.581 -0.366 RESID 51 (K): C 173.474 173.474 176.107 -2.633 RESID 51 (K): CA 53.445 53.445 55.647 -2.202 RESID 51 (K): CB 30.329 30.329 33.799 -3.470 RESID 51 (K): H 8.121 8.121 8.304 -0.183 RESID 52 (K): N 124.022 124.022 123.805 0.217 RESID 52 (K): HA 4.508 4.508 4.147 0.361 RESID 52 (K): C 171.685 171.685 174.351 -2.666 RESID 52 (K): CA 51.516 51.516 56.020 -4.503 RESID 52 (K): CB 29.818 29.818 32.221 -2.403 RESID 52 (K): H 8.262 8.262 8.634 -0.372 RESID 53 (P): HA 4.340 4.340 4.490 -0.150 RESID 53 (P): C 173.830 173.830 176.947 -3.117 RESID 53 (P): CA 60.496 60.496 62.974 -2.478 RESID 53 (P): CB 29.444 29.444 32.606 -3.162 RESID 54 (R): N 121.870 121.870 114.625 7.245 RESID 54 (R): HA 4.279 4.279 3.979 0.300 RESID 54 (R): C 173.560 173.560 175.134 -1.574 RESID 54 (R): CA 53.172 53.172 56.530 -3.358 RESID 54 (R): CB 28.273 28.273 27.964 0.309 RESID 54 (R): H 8.396 8.396 8.665 -0.269 RESID 55 (I): N 122.683 122.683 119.830 2.853 RESID 55 (I): HA 4.117 4.117 4.127 -0.010 RESID 55 (I): C 173.034 173.034 175.543 -2.509 RESID 55 (I): CA 58.378 58.378 61.752 -3.374 RESID 55 (I): CB 36.113 36.113 39.135 -3.022 RESID 55 (I): H 8.258 8.258 7.820 0.438 RESID 56 (D): N 123.975 123.975 128.089 -4.114 RESID 56 (D): HA 4.581 4.581 4.661 -0.080 RESID 56 (D): C 172.780 172.780 174.613 -1.833 RESID 56 (D): CA 51.525 51.525 54.055 -2.530 RESID 56 (D): CB 38.460 38.460 42.100 -3.640 RESID 56 (D): H 8.364 8.364 8.397 -0.033 RESID 57 (D): N 121.471 121.471 121.041 0.430 RESID 57 (D): HA 4.563 4.563 4.317 0.246 RESID 57 (D): C 173.851 173.851 174.950 -1.099 RESID 57 (D): CA 51.586 51.586 54.813 -3.227 RESID 57 (D): CB 38.468 38.468 41.016 -2.548 RESID 57 (D): H 8.393 8.393 8.411 -0.018 RESID 58 (S): N 116.207 116.207 115.099 1.108 RESID 58 (S): C 172.389 172.389 173.793 -1.404 RESID 58 (S): CA 56.129 56.129 58.041 -1.912 RESID 58 (S): CB 60.945 60.945 64.500 -3.555 RESID 58 (S): H 8.331 8.331 8.277 0.054 RESID 59 (S): N 117.805 117.805 116.628 1.177 RESID 59 (S): C 171.778 171.778 174.708 -2.930 RESID 59 (S): CA 56.290 56.290 57.640 -1.350 RESID 59 (S): CB 60.930 60.930 64.141 -3.212 RESID 59 (S): H 8.334 8.334 8.466 -0.132 RESID 60 (D): N 122.124 122.124 124.905 -2.781 RESID 60 (D): HA 4.512 4.512 4.615 -0.103 RESID 60 (D): C 173.550 173.550 176.933 -3.383 RESID 60 (D): CA 51.916 51.916 55.306 -3.390 RESID 60 (D): CB 38.264 38.264 41.381 -3.117 RESID 60 (D): H 8.278 8.278 8.787 -0.509 RESID 61 (L): N 121.450 121.450 120.026 1.424 RESID 61 (L): HA 4.223 4.223 4.254 -0.031 RESID 61 (L): C 174.603 174.603 176.284 -1.681 RESID 61 (L): CA 52.640 52.640 54.827 -2.187 RESID 61 (L): CB 39.502 39.502 42.678 -3.176 RESID 61 (L): H 7.931 7.931 7.995 -0.064 RESID 62 (L): N 122.042 122.042 119.148 2.894 RESID 62 (L): HA 4.273 4.273 4.437 -0.164 RESID 62 (L): C 174.372 174.372 176.606 -2.234 RESID 62 (L): CA 52.339 52.339 54.682 -2.343 RESID 62 (L): CB 39.426 39.426 42.374 -2.949 RESID 62 (L): H 8.023 8.023 7.974 0.049 RESID 63 (K): N 122.782 122.782 121.843 0.939 RESID 63 (K): HA 4.349 4.349 4.615 -0.266 RESID 63 (K): C 173.936 173.936 176.262 -2.326 RESID 63 (K): CA 53.305 53.305 55.681 -2.376 RESID 63 (K): CB 30.305 30.305 34.111 -3.806 RESID 63 (K): H 8.145 8.145 8.286 -0.141 RESID 64 (T): N 115.478 115.478 117.694 -2.216 RESID 64 (T): HA 4.298 4.298 4.450 -0.152 RESID 64 (T): C 171.473 171.473 174.221 -2.748 RESID 64 (T): CA 58.943 58.943 62.299 -3.356 RESID 64 (T): CB 67.038 67.038 68.129 -1.091 RESID 64 (T): H 8.196 8.196 8.537 -0.341 RESID 65 (D): N 122.013 122.013 123.843 -1.830 RESID 65 (D): C 173.191 173.191 175.960 -2.769 RESID 65 (D): CA 51.628 51.628 53.471 -1.843 RESID 65 (D): CB 38.495 38.495 44.034 -5.539 RESID 65 (D): H 8.307 8.307 7.995 0.312 RESID 66 (E): N 121.260 121.260 119.015 2.245 RESID 66 (E): HA 4.235 4.235 4.434 -0.199 RESID 66 (E): C 172.706 172.706 175.514 -2.808 RESID 66 (E): CA 53.881 53.881 56.813 -2.932 RESID 66 (E): CB 27.731 27.731 30.888 -3.157 RESID 66 (E): H 8.216 8.216 8.753 -0.537 N HA C CA CB H RESID 1 (M): 2.226 -0.222 -2.267 -1.889 -3.746 0.442 RESID 2 (S): -1.790 -0.044 -2.643 -2.964 -1.617 -0.309 RESID 3 (K): -3.934 -0.380 -2.333 -1.933 -2.867 0.002 RESID 4 (L): 4.858 0.230 0.702 -2.827 -0.866 -0.573 RESID 5 (F): 5.421 -0.326 ----- -1.990 -4.851 0.956 RESID 6 (L): ----- -1.066 -1.866 -2.976 -3.679 ----- RESID 7 (D): -0.126 -0.205 -2.995 -2.804 -3.161 -0.931 RESID 8 (E): -1.167 0.136 -4.289 -4.220 -2.906 -0.104 RESID 9 (L): -1.185 0.012 -3.425 -3.704 -1.488 -0.460 RESID 10 (P): ----- -0.084 -3.291 -3.377 -3.158 ----- RESID 11 (E): 2.402 -0.162 -3.026 -2.318 -1.987 -0.054 RESID 12 (S): -4.318 -0.299 -2.503 -3.288 -3.651 0.193 RESID 13 (L): 2.631 -0.098 -2.672 -2.570 -2.511 -0.731 RESID 14 (S): -0.418 -0.472 -1.481 -2.417 -3.423 0.278 RESID 15 (R): -0.786 -0.168 -1.932 -2.718 -3.067 0.508 RESID 16 (K): 0.760 -0.208 -1.869 -1.578 -1.999 -0.340 RESID 17 (I): 0.501 -1.002 -2.367 -2.080 -3.197 -0.333 RESID 18 (G): 0.472 ----- -2.588 -3.100 ----- -0.515 RESID 19 (T): -2.387 -0.131 -2.893 -2.154 -2.385 0.144 RESID 20 (V): 2.606 -0.291 -3.124 -2.480 -2.626 -0.203 RESID 21 (V): -0.207 -0.226 -2.760 -3.477 -1.425 -0.560 RESID 22 (R): -1.910 -0.113 -3.188 -2.648 -2.645 0.020 RESID 23 (V): -2.966 0.083 -3.368 -3.841 -2.558 -0.863 RESID 24 (L): 1.208 0.045 -3.811 -2.970 -1.002 1.063 RESID 25 (P): ----- 0.334 -1.380 -1.589 -2.831 ----- RESID 26 (S): -2.007 0.155 -3.481 -2.813 -3.070 -0.248 RESID 27 (S): -2.999 0.056 -2.023 -1.941 -1.319 0.640 RESID 28 (L): 3.922 0.106 -2.454 -0.827 -3.434 -0.195 RESID 29 (E): -4.073 0.160 -3.010 -3.345 -2.463 0.614 RESID 30 (I): 3.522 0.048 -2.513 -2.760 -2.697 0.240 RESID 31 (F): -1.505 -0.038 -3.067 1.032 -2.095 1.134 RESID 32 (E): -0.911 -1.789 -4.432 -2.657 -1.900 -0.693 RESID 33 (E): 0.062 -0.187 -2.079 -1.549 -2.706 0.332 RESID 34 (L): -1.675 0.242 -4.183 -2.505 -2.866 0.572 RESID 35 (Y): 2.861 -0.192 -4.315 -1.391 -1.227 -0.069 RESID 36 (K): -4.063 -0.150 -2.219 -1.329 -1.934 1.297 RESID 37 (Y): -0.561 -0.034 -1.998 -2.502 -2.718 0.276 RESID 38 (A): 0.493 -0.441 -3.313 -2.598 -0.954 0.445 RESID 39 (L): -2.661 -0.121 -2.747 -3.766 -2.019 0.021 RESID 40 (N): -1.279 -0.254 -3.355 -3.660 -2.114 -0.052 RESID 41 (E): 2.278 -0.011 -3.453 -4.031 -1.978 0.084 RESID 42 (N): 1.637 -0.066 -2.447 -3.885 -3.651 0.323 RESID 43 (S): 4.498 -0.282 0.022 -1.847 -3.253 0.625 RESID 44 (N): 0.322 -0.265 -1.362 -1.893 -2.968 -0.356 RESID 45 (D): 0.941 -0.454 -2.544 -0.508 -4.262 0.322 RESID 46 (R): 0.628 -0.155 -2.186 -3.086 -3.377 -0.331 RESID 47 (S): 2.484 0.019 -0.983 -1.669 -2.281 -0.138 RESID 48 (E): -3.084 -0.219 -1.807 -1.485 -2.316 0.108 RESID 49 (H): -0.219 -0.310 -2.310 -1.983 -2.897 0.139 RESID 50 (H): 1.418 -0.082 -1.291 -3.145 -2.501 -0.295 RESID 51 (K): -2.449 -0.366 -2.633 -2.202 -3.470 -0.183 RESID 52 (K): 0.217 0.361 -2.666 -4.503 -2.403 -0.372 RESID 53 (P): ----- -0.150 -3.117 -2.478 -3.162 ----- RESID 54 (R): 7.245 0.300 -1.574 -3.358 0.309 -0.269 RESID 55 (I): 2.853 -0.010 -2.509 -3.374 -3.022 0.438 RESID 56 (D): -4.114 -0.080 -1.833 -2.530 -3.640 -0.033 RESID 57 (D): 0.430 0.246 -1.099 -3.227 -2.548 -0.018 RESID 58 (S): 1.108 ----- -1.404 -1.912 -3.555 0.054 RESID 59 (S): 1.177 ----- -2.930 -1.350 -3.212 -0.132 RESID 60 (D): -2.781 -0.103 -3.383 -3.390 -3.117 -0.509 RESID 61 (L): 1.424 -0.031 -1.681 -2.187 -3.176 -0.064 RESID 62 (L): 2.894 -0.164 -2.234 -2.343 -2.949 0.049 RESID 63 (K): 0.939 -0.266 -2.326 -2.376 -3.806 -0.141 RESID 64 (T): -2.216 -0.152 -2.748 -3.356 -1.091 -0.341 RESID 65 (D): -1.830 ----- -2.769 -1.843 -5.539 0.312 RESID 66 (E): 2.245 -0.199 -2.808 -2.932 -3.157 -0.537 DATA CS_STAT_INFO N RMS: 2.547 ppm Count: 62 Average Difference: -0.146 +/- 2.564 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 64 Average Difference: 0.152 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 2.666 ppm Count: 66 Average Difference: 2.502 +/- 0.928 ppm DATA CS_STAT_INFO CA RMS: 2.690 ppm Count: 67 Average Difference: 2.522 +/- 0.941 ppm DATA CS_STAT_INFO CB RMS: 2.871 ppm Count: 66 Average Difference: 2.701 +/- 0.980 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 62 Average Difference: -0.011 +/- 0.472 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 0 (M): C 173.346 173.346 175.568 -2.222 RESID 0 (M): CA 52.930 52.930 55.178 -2.248 RESID 0 (M): CB 29.966 29.966 32.354 -2.388 RESID 1 (M): N 121.822 121.822 119.486 2.336 RESID 1 (M): HA 4.378 4.378 4.146 0.232 RESID 1 (M): C 173.585 173.585 175.403 -1.818 RESID 1 (M): CA 52.943 52.943 55.453 -2.510 RESID 1 (M): CB 30.112 30.112 31.350 -1.238 RESID 1 (M): H 8.553 8.553 8.339 0.214 RESID 2 (S): N 117.291 117.291 115.442 1.849 RESID 2 (S): HA 4.402 4.402 4.498 -0.096 RESID 2 (S): C 171.427 171.427 174.641 -3.214 RESID 2 (S): CA 55.920 55.920 58.099 -2.179 RESID 2 (S): CB 61.033 61.033 64.330 -3.297 RESID 2 (S): H 8.337 8.337 7.857 0.480 RESID 3 (K): N 121.932 121.932 122.293 -0.361 RESID 3 (K): HA 4.282 4.282 4.515 -0.233 RESID 3 (K): C 173.822 173.822 175.808 -1.986 RESID 3 (K): CA 53.556 53.556 55.701 -2.145 RESID 3 (K): CB 30.569 30.569 33.310 -2.741 RESID 3 (K): H 8.216 8.216 8.487 -0.271 RESID 4 (L): N 123.131 123.131 121.220 1.911 RESID 4 (L): HA 4.310 4.310 4.550 -0.240 RESID 4 (L): C 176.226 176.226 176.194 0.032 RESID 4 (L): CA 52.753 52.753 55.007 -2.254 RESID 4 (L): CB 39.626 39.626 42.455 -2.829 RESID 4 (L): H 8.301 8.301 8.868 -0.567 RESID 5 (F): N 122.547 122.547 115.917 6.630 RESID 5 (F): HA 4.313 4.313 5.012 -0.699 RESID 5 (F): CA 56.963 56.963 58.432 -1.469 RESID 5 (F): CB 35.205 35.205 38.687 -3.482 RESID 5 (F): H 8.764 8.764 7.682 1.082 RESID 6 (L): HA 3.079 3.079 3.853 -0.774 RESID 6 (L): C 175.830 175.830 177.335 -1.505 RESID 6 (L): CA 54.075 54.075 57.792 -3.717 RESID 6 (L): CB 38.429 38.429 40.729 -2.300 RESID 7 (D): N 116.164 116.164 116.961 -0.797 RESID 7 (D): HA 4.294 4.294 4.326 -0.032 RESID 7 (D): C 174.240 174.240 177.177 -2.937 RESID 7 (D): CA 53.201 53.201 56.267 -3.066 RESID 7 (D): CB 37.826 37.826 40.428 -2.602 RESID 7 (D): H 7.488 7.488 8.221 -0.733 RESID 8 (E): N 116.711 116.711 117.457 -0.746 RESID 8 (E): HA 4.296 4.296 4.149 0.147 RESID 8 (E): C 173.322 173.322 177.037 -3.715 RESID 8 (E): CA 53.231 53.231 57.556 -4.325 RESID 8 (E): CB 27.333 27.333 30.083 -2.750 RESID 8 (E): H 7.496 7.496 8.471 -0.975 RESID 9 (L): N 117.751 117.751 120.925 -3.174 RESID 9 (L): HA 4.313 4.313 4.352 -0.039 RESID 9 (L): C 171.541 171.541 174.572 -3.031 RESID 9 (L): CA 49.264 49.264 53.407 -4.143 RESID 9 (L): CB 38.581 38.581 41.779 -3.199 RESID 9 (L): H 6.803 6.803 7.237 -0.434 RESID 10 (P): HA 4.311 4.311 4.358 -0.047 RESID 10 (P): C 174.746 174.746 176.573 -1.827 RESID 10 (P): CA 60.083 60.083 62.879 -2.796 RESID 10 (P): CB 29.131 29.131 32.413 -3.282 RESID 11 (E): N 125.693 125.693 117.853 7.840 RESID 11 (E): HA 3.854 3.854 4.276 -0.422 RESID 11 (E): C 175.180 175.180 178.718 -3.538 RESID 11 (E): CA 57.035 57.035 58.341 -1.306 RESID 11 (E): CB 26.761 26.761 29.821 -3.060 RESID 11 (E): H 8.777 8.777 8.522 0.255 RESID 12 (S): N 111.734 111.734 115.634 -3.900 RESID 12 (S): HA 3.884 3.884 4.289 -0.405 RESID 12 (S): C 173.687 173.687 176.463 -2.776 RESID 12 (S): CA 58.230 58.230 60.446 -2.216 RESID 12 (S): CB 58.977 58.977 62.959 -3.982 RESID 12 (S): H 8.563 8.563 8.362 0.201 RESID 13 (L): N 122.925 122.925 121.013 1.912 RESID 13 (L): HA 4.081 4.081 4.174 -0.093 RESID 13 (L): C 175.385 175.385 178.201 -2.816 RESID 13 (L): CA 54.057 54.057 57.304 -3.247 RESID 13 (L): CB 39.498 39.498 41.872 -2.374 RESID 13 (L): H 6.828 6.828 8.086 -1.258 RESID 14 (S): N 114.839 114.839 113.954 0.885 RESID 14 (S): HA 3.585 3.585 4.159 -0.574 RESID 14 (S): C 175.435 175.435 176.871 -1.436 RESID 14 (S): CA 58.835 58.835 61.596 -2.761 RESID 14 (S): CB 59.345 59.345 62.578 -3.233 RESID 14 (S): H 8.266 8.266 8.381 -0.115 RESID 15 (R): N 121.474 121.474 122.176 -0.702 RESID 15 (R): HA 3.897 3.897 4.199 -0.302 RESID 15 (R): C 176.749 176.749 178.674 -1.925 RESID 15 (R): CA 56.827 56.827 59.349 -2.522 RESID 15 (R): CB 27.154 27.154 30.574 -3.420 RESID 15 (R): H 8.385 8.385 7.388 0.997 RESID 16 (K): N 119.494 119.494 120.928 -1.434 RESID 16 (K): HA 3.947 3.947 4.172 -0.225 RESID 16 (K): C 177.319 177.319 179.001 -1.682 RESID 16 (K): CA 57.412 57.412 59.125 -1.713 RESID 16 (K): CB 30.432 30.432 32.031 -1.599 RESID 16 (K): H 7.269 7.269 7.423 -0.154 RESID 17 (I): N 120.972 120.972 119.976 0.996 RESID 17 (I): HA 2.813 2.813 3.817 -1.004 RESID 17 (I): C 175.324 175.324 178.078 -2.754 RESID 17 (I): CA 63.012 63.012 64.877 -1.865 RESID 17 (I): CB 34.710 34.710 37.819 -3.109 RESID 17 (I): H 7.993 7.993 8.454 -0.461 RESID 18 (G): N 106.894 106.894 106.017 0.877 RESID 18 (G): C 173.161 173.161 175.835 -2.674 RESID 18 (G): CA 44.450 44.450 47.426 -2.976 RESID 18 (G): H 8.259 8.259 8.000 0.259 RESID 19 (T): N 113.696 113.696 115.679 -1.983 RESID 19 (T): HA 3.946 3.946 4.160 -0.214 RESID 19 (T): C 173.081 173.081 176.052 -2.971 RESID 19 (T): CA 62.984 62.984 65.032 -2.049 RESID 19 (T): CB 66.403 66.403 68.908 -2.505 RESID 19 (T): H 7.502 7.502 7.449 0.053 RESID 20 (V): N 123.120 123.120 120.825 2.295 RESID 20 (V): HA 3.649 3.649 3.923 -0.274 RESID 20 (V): C 174.858 174.858 177.404 -2.546 RESID 20 (V): CA 62.761 62.761 65.124 -2.362 RESID 20 (V): CB 29.222 29.222 31.908 -2.686 RESID 20 (V): H 7.168 7.168 7.307 -0.139 RESID 21 (V): N 119.729 119.729 119.020 0.709 RESID 21 (V): HA 3.541 3.541 3.801 -0.260 RESID 21 (V): C 174.410 174.410 177.216 -2.806 RESID 21 (V): CA 61.966 61.966 65.700 -3.734 RESID 21 (V): CB 29.360 29.360 31.500 -2.140 RESID 21 (V): H 8.129 8.129 8.148 -0.019 RESID 22 (R): N 116.239 116.239 118.957 -2.718 RESID 22 (R): HA 3.952 3.952 4.056 -0.104 RESID 22 (R): C 174.899 174.899 177.524 -2.625 RESID 22 (R): CA 56.097 56.097 58.801 -2.704 RESID 22 (R): CB 27.473 27.473 30.194 -2.721 RESID 22 (R): H 7.633 7.633 7.782 -0.149 RESID 23 (V): N 115.006 115.006 117.190 -2.184 RESID 23 (V): HA 3.995 3.995 3.995 0.000 RESID 23 (V): C 173.187 173.187 176.529 -3.342 RESID 23 (V): CA 61.107 61.107 64.258 -3.151 RESID 23 (V): CB 29.977 29.977 32.690 -2.713 RESID 23 (V): H 6.886 6.886 7.499 -0.613 RESID 24 (L): N 120.940 120.940 119.942 0.998 RESID 24 (L): HA 4.930 4.930 4.849 0.081 RESID 24 (L): C 171.363 171.363 174.654 -3.291 RESID 24 (L): CA 48.752 48.752 52.212 -3.460 RESID 24 (L): CB 40.669 40.669 41.858 -1.189 RESID 24 (L): H 8.338 8.338 7.298 1.040 RESID 25 (P): HA 4.767 4.767 4.411 0.356 RESID 25 (P): C 176.742 176.742 178.466 -1.724 RESID 25 (P): CA 63.453 63.453 65.189 -1.736 RESID 25 (P): CB 29.004 29.004 31.827 -2.823 RESID 26 (S): N 111.726 111.726 114.738 -3.012 RESID 26 (S): HA 4.422 4.422 4.270 0.152 RESID 26 (S): C 172.811 172.811 175.992 -3.181 RESID 26 (S): CA 57.331 57.331 59.746 -2.415 RESID 26 (S): CB 59.552 59.552 62.649 -3.097 RESID 26 (S): H 8.279 8.279 8.561 -0.282 RESID 27 (S): N 116.503 116.503 119.999 -3.496 RESID 27 (S): HA 4.103 4.103 3.808 0.295 RESID 27 (S): C 174.324 174.324 176.099 -1.775 RESID 27 (S): CA 58.661 58.661 61.047 -2.386 RESID 27 (S): CB 61.593 61.593 62.708 -1.115 RESID 27 (S): H 8.642 8.642 7.948 0.694 RESID 28 (L): N 126.322 126.322 121.922 4.400 RESID 28 (L): HA 4.281 4.281 3.931 0.350 RESID 28 (L): C 175.385 175.385 177.908 -2.523 RESID 28 (L): CA 56.992 56.992 58.522 -1.530 RESID 28 (L): CB 38.241 38.241 41.715 -3.474 RESID 28 (L): H 7.634 7.634 7.765 -0.131 RESID 29 (E): N 114.812 114.812 117.815 -3.003 RESID 29 (E): HA 4.230 4.230 3.991 0.239 RESID 29 (E): C 175.711 175.711 179.212 -3.501 RESID 29 (E): CA 56.205 56.205 59.315 -3.110 RESID 29 (E): CB 26.903 26.903 29.030 -2.127 RESID 29 (E): H 8.283 8.283 8.115 0.168 RESID 30 (I): N 121.972 121.972 119.336 2.636 RESID 30 (I): HA 3.773 3.773 3.669 0.104 RESID 30 (I): C 175.177 175.177 178.229 -3.052 RESID 30 (I): CA 62.116 62.116 63.272 -1.156 RESID 30 (I): CB 35.018 35.018 36.863 -1.845 RESID 30 (I): H 7.477 7.477 7.859 -0.382 RESID 31 (F): N 117.727 117.727 118.979 -1.252 RESID 31 (F): HA 4.208 4.208 4.221 -0.013 RESID 31 (F): C 174.731 174.731 178.089 -3.358 RESID 31 (F): CA 61.035 61.035 59.899 1.136 RESID 31 (F): CB 36.224 36.224 37.661 -1.437 RESID 31 (F): H 8.137 8.137 8.197 -0.060 RESID 32 (E): N 118.271 118.271 119.845 -1.574 RESID 32 (E): HA 2.721 2.721 4.206 -1.485 RESID 32 (E): C 174.785 174.785 178.964 -4.179 RESID 32 (E): CA 57.304 57.304 60.297 -2.993 RESID 32 (E): CB 26.997 26.997 29.272 -2.275 RESID 32 (E): H 8.249 8.249 8.818 -0.569 RESID 33 (E): N 119.678 119.678 119.432 0.246 RESID 33 (E): HA 3.887 3.887 3.999 -0.112 RESID 33 (E): C 176.760 176.760 178.876 -2.116 RESID 33 (E): CA 57.241 57.241 58.447 -1.206 RESID 33 (E): CB 26.806 26.806 29.645 -2.839 RESID 33 (E): H 7.971 7.971 7.608 0.363 RESID 34 (L): N 120.144 120.144 121.567 -1.423 RESID 34 (L): HA 4.280 4.280 4.011 0.269 RESID 34 (L): C 174.327 174.327 178.538 -4.211 RESID 34 (L): CA 55.502 55.502 57.986 -2.484 RESID 34 (L): CB 39.354 39.354 42.205 -2.851 RESID 34 (L): H 8.278 8.278 7.709 0.569 RESID 35 (Y): N 119.703 119.703 116.572 3.131 RESID 35 (Y): HA 4.070 4.070 4.182 -0.112 RESID 35 (Y): C 173.298 173.298 177.776 -4.478 RESID 35 (Y): CA 59.098 59.098 60.261 -1.163 RESID 35 (Y): CB 36.534 36.534 37.515 -0.981 RESID 35 (Y): H 8.417 8.417 8.283 0.134 RESID 36 (K): N 115.392 115.392 119.605 -4.213 RESID 36 (K): HA 3.621 3.621 3.918 -0.297 RESID 36 (K): C 176.456 176.456 178.232 -1.776 RESID 36 (K): CA 57.011 57.011 58.011 -1.000 RESID 36 (K): CB 29.694 29.694 32.020 -2.326 RESID 36 (K): H 8.441 8.441 6.954 1.487 RESID 37 (Y): N 120.325 120.325 121.077 -0.752 RESID 37 (Y): HA 4.078 4.078 4.016 0.062 RESID 37 (Y): C 175.043 175.043 177.041 -1.998 RESID 37 (Y): CA 58.971 58.971 61.967 -2.996 RESID 37 (Y): CB 35.875 35.875 38.339 -2.464 RESID 37 (Y): H 8.344 8.344 8.152 0.192 RESID 38 (A): N 121.802 121.802 120.179 1.623 RESID 38 (A): HA 3.746 3.746 4.034 -0.288 RESID 38 (A): C 175.962 175.962 179.157 -3.195 RESID 38 (A): CA 51.780 51.780 54.669 -2.889 RESID 38 (A): CB 17.381 17.381 18.278 -0.897 RESID 38 (A): H 8.291 8.291 7.910 0.381 RESID 39 (L): N 116.563 116.563 117.050 -0.487 RESID 39 (L): HA 3.820 3.820 4.523 -0.703 RESID 39 (L): C 176.020 176.020 178.148 -2.128 RESID 39 (L): CA 54.011 54.011 56.901 -2.890 RESID 39 (L): CB 39.796 39.796 42.387 -2.591 RESID 39 (L): H 7.865 7.865 7.389 0.476 RESID 40 (N): N 115.561 115.561 117.113 -1.552 RESID 40 (N): HA 4.436 4.436 4.582 -0.146 RESID 40 (N): C 173.390 173.390 177.521 -4.131 RESID 40 (N): CA 51.492 51.492 55.650 -4.157 RESID 40 (N): CB 36.401 36.401 39.192 -2.791 RESID 40 (N): H 7.467 7.467 7.810 -0.343 RESID 41 (E): N 120.609 120.609 120.217 0.392 RESID 41 (E): HA 3.986 3.986 3.891 0.095 RESID 41 (E): C 174.161 174.161 178.754 -4.593 RESID 41 (E): CA 54.775 54.775 59.080 -4.305 RESID 41 (E): CB 27.094 27.094 28.397 -1.303 RESID 41 (E): H 7.817 7.817 8.352 -0.535 RESID 42 (N): N 118.453 118.453 118.194 0.259 RESID 42 (N): HA 4.618 4.618 4.475 0.143 RESID 42 (N): C 172.912 172.912 176.417 -3.505 RESID 42 (N): CA 50.988 50.988 55.578 -4.590 RESID 42 (N): CB 36.267 36.267 38.398 -2.131 RESID 42 (N): H 8.087 8.087 8.061 0.026 RESID 43 (S): N 115.581 115.581 112.713 2.868 RESID 43 (S): HA 4.292 4.292 4.602 -0.310 RESID 43 (S): C 172.136 172.136 173.142 -1.006 RESID 43 (S): CA 56.202 56.202 57.353 -1.151 RESID 43 (S): CB 60.909 60.909 62.794 -1.885 RESID 43 (S): H 8.062 8.062 7.767 0.295 RESID 44 (N): N 120.517 120.517 121.324 -0.807 RESID 44 (N): HA 4.617 4.617 4.845 -0.228 RESID 44 (N): C 172.545 172.545 173.749 -1.204 RESID 44 (N): CA 51.174 51.174 52.775 -1.601 RESID 44 (N): CB 36.208 36.208 40.694 -4.486 RESID 44 (N): H 8.329 8.329 7.903 0.426 RESID 45 (D): N 120.294 120.294 120.304 -0.010 RESID 45 (D): HA 4.500 4.500 4.389 0.111 RESID 45 (D): C 173.835 173.835 175.932 -2.097 RESID 45 (D): CA 52.030 52.030 55.187 -3.157 RESID 45 (D): CB 38.326 38.326 41.571 -3.245 RESID 45 (D): H 8.220 8.220 8.484 -0.264 RESID 46 (R): N 121.139 121.139 120.680 0.459 RESID 46 (R): HA 4.274 4.274 3.966 0.308 RESID 46 (R): C 174.032 174.032 176.723 -2.691 RESID 46 (R): CA 53.425 53.425 56.672 -3.247 RESID 46 (R): CB 27.615 27.615 30.214 -2.599 RESID 46 (R): H 8.180 8.180 8.585 -0.405 RESID 47 (S): N 116.289 116.289 114.152 2.137 RESID 47 (S): HA 4.269 4.269 4.089 0.180 RESID 47 (S): C 172.337 172.337 173.635 -1.298 RESID 47 (S): CA 56.379 56.379 60.422 -4.043 RESID 47 (S): CB 60.970 60.970 63.106 -2.136 RESID 47 (S): H 8.236 8.236 8.498 -0.262 RESID 48 (E): N 122.019 122.019 119.209 2.810 RESID 48 (E): HA 4.134 4.134 4.452 -0.318 RESID 48 (E): C 174.002 174.002 174.460 -0.458 RESID 48 (E): CA 54.285 54.285 56.084 -1.799 RESID 48 (E): CB 27.192 27.192 32.845 -5.653 RESID 48 (E): H 8.423 8.423 8.133 0.290 RESID 49 (H): N 119.075 119.075 120.512 -1.437 RESID 49 (H): HA 4.486 4.486 4.880 -0.394 RESID 49 (H): C 172.663 172.663 174.441 -1.778 RESID 49 (H): CA 53.775 53.775 55.257 -1.482 RESID 49 (H): CB 27.714 27.714 30.746 -3.032 RESID 49 (H): H 8.117 8.117 7.972 0.145 RESID 50 (H): N 119.483 119.483 118.566 0.917 RESID 50 (H): HA 4.538 4.538 4.818 -0.280 RESID 50 (H): C 172.355 172.355 174.761 -2.406 RESID 50 (H): CA 53.433 53.433 55.393 -1.960 RESID 50 (H): CB 27.694 27.694 31.088 -3.394 RESID 50 (H): H 8.068 8.068 8.819 -0.751 RESID 51 (K): N 122.136 122.136 120.793 1.343 RESID 51 (K): HA 4.215 4.215 4.031 0.184 RESID 51 (K): C 173.474 173.474 175.356 -1.882 RESID 51 (K): CA 53.445 53.445 56.880 -3.435 RESID 51 (K): CB 30.329 30.329 32.705 -2.376 RESID 51 (K): H 8.121 8.121 8.777 -0.656 RESID 52 (K): N 124.022 124.022 119.688 4.334 RESID 52 (K): HA 4.508 4.508 4.673 -0.165 RESID 52 (K): C 171.685 171.685 175.599 -3.914 RESID 52 (K): CA 51.516 51.516 54.324 -2.808 RESID 52 (K): CB 29.818 29.818 32.835 -3.017 RESID 52 (K): H 8.262 8.262 8.305 -0.043 RESID 53 (P): HA 4.340 4.340 4.465 -0.125 RESID 53 (P): C 173.830 173.830 176.159 -2.329 RESID 53 (P): CA 60.496 60.496 62.696 -2.200 RESID 53 (P): CB 29.444 29.444 30.436 -0.992 RESID 54 (R): N 121.870 121.870 118.668 3.202 RESID 54 (R): HA 4.279 4.279 3.981 0.298 RESID 54 (R): C 173.560 173.560 175.599 -2.039 RESID 54 (R): CA 53.172 53.172 56.697 -3.525 RESID 54 (R): CB 28.273 28.273 28.420 -0.147 RESID 54 (R): H 8.396 8.396 8.380 0.016 RESID 55 (I): N 122.683 122.683 121.546 1.137 RESID 55 (I): HA 4.117 4.117 4.192 -0.075 RESID 55 (I): C 173.034 173.034 175.645 -2.611 RESID 55 (I): CA 58.378 58.378 60.760 -2.382 RESID 55 (I): CB 36.113 36.113 38.718 -2.605 RESID 55 (I): H 8.258 8.258 8.249 0.009 RESID 56 (D): N 123.975 123.975 122.850 1.125 RESID 56 (D): HA 4.581 4.581 4.701 -0.120 RESID 56 (D): C 172.780 172.780 175.703 -2.923 RESID 56 (D): CA 51.525 51.525 55.033 -3.508 RESID 56 (D): CB 38.460 38.460 41.035 -2.575 RESID 56 (D): H 8.364 8.364 8.042 0.322 RESID 57 (D): N 121.471 121.471 121.432 0.039 RESID 57 (D): HA 4.563 4.563 4.761 -0.198 RESID 57 (D): C 173.851 173.851 175.584 -1.733 RESID 57 (D): CA 51.586 51.586 53.762 -2.176 RESID 57 (D): CB 38.468 38.468 43.038 -4.570 RESID 57 (D): H 8.393 8.393 8.355 0.038 RESID 58 (S): N 116.207 116.207 118.639 -2.432 RESID 58 (S): C 172.389 172.389 175.461 -3.072 RESID 58 (S): CA 56.129 56.129 59.216 -3.087 RESID 58 (S): CB 60.945 60.945 63.562 -2.616 RESID 58 (S): H 8.331 8.331 8.577 -0.246 RESID 59 (S): N 117.805 117.805 117.191 0.614 RESID 59 (S): C 171.778 171.778 173.454 -1.676 RESID 59 (S): CA 56.290 56.290 59.556 -3.266 RESID 59 (S): CB 60.930 60.930 63.097 -2.167 RESID 59 (S): H 8.334 8.334 8.412 -0.078 RESID 60 (D): N 122.124 122.124 126.747 -4.623 RESID 60 (D): HA 4.512 4.512 4.827 -0.315 RESID 60 (D): C 173.550 173.550 175.317 -1.767 RESID 60 (D): CA 51.916 51.916 53.565 -1.649 RESID 60 (D): CB 38.264 38.264 41.335 -3.071 RESID 60 (D): H 8.278 8.278 8.236 0.042 RESID 61 (L): N 121.450 121.450 122.443 -0.993 RESID 61 (L): HA 4.223 4.223 4.019 0.204 RESID 61 (L): C 174.603 174.603 176.811 -2.208 RESID 61 (L): CA 52.640 52.640 55.233 -2.593 RESID 61 (L): CB 39.502 39.502 42.354 -2.852 RESID 61 (L): H 7.931 7.931 8.196 -0.265 RESID 62 (L): N 122.042 122.042 121.254 0.788 RESID 62 (L): HA 4.273 4.273 4.236 0.037 RESID 62 (L): C 174.372 174.372 177.386 -3.014 RESID 62 (L): CA 52.339 52.339 56.816 -4.477 RESID 62 (L): CB 39.426 39.426 42.187 -2.761 RESID 62 (L): H 8.023 8.023 8.259 -0.236 RESID 63 (K): N 122.782 122.782 118.298 4.484 RESID 63 (K): HA 4.349 4.349 4.472 -0.123 RESID 63 (K): C 173.936 173.936 176.252 -2.316 RESID 63 (K): CA 53.305 53.305 55.979 -2.674 RESID 63 (K): CB 30.305 30.305 33.419 -3.114 RESID 63 (K): H 8.145 8.145 7.842 0.303 RESID 64 (T): N 115.478 115.478 118.476 -2.998 RESID 64 (T): HA 4.298 4.298 4.483 -0.185 RESID 64 (T): C 171.473 171.473 173.486 -2.013 RESID 64 (T): CA 58.943 58.943 62.772 -3.829 RESID 64 (T): CB 67.038 67.038 68.693 -1.655 RESID 64 (T): H 8.196 8.196 8.484 -0.288 RESID 65 (D): N 122.013 122.013 123.828 -1.815 RESID 65 (D): C 173.191 173.191 176.241 -3.050 RESID 65 (D): CA 51.628 51.628 54.266 -2.638 RESID 65 (D): CB 38.495 38.495 41.886 -3.392 RESID 65 (D): H 8.307 8.307 8.477 -0.170 RESID 66 (E): N 121.260 121.260 120.622 0.638 RESID 66 (E): HA 4.235 4.235 4.341 -0.106 RESID 66 (E): C 172.706 172.706 177.190 -4.484 RESID 66 (E): CA 53.881 53.881 56.342 -2.461 RESID 66 (E): CB 27.731 27.731 30.120 -2.389 RESID 66 (E): H 8.216 8.216 8.104 0.112 N HA C CA CB H RESID 1 (M): 2.336 0.232 -1.818 -2.510 -1.238 0.214 RESID 2 (S): 1.849 -0.096 -3.214 -2.179 -3.297 0.480 RESID 3 (K): -0.361 -0.233 -1.986 -2.145 -2.741 -0.271 RESID 4 (L): 1.911 -0.240 0.032 -2.254 -2.829 -0.567 RESID 5 (F): 6.630 -0.699 ----- -1.469 -3.482 1.082 RESID 6 (L): ----- -0.774 -1.505 -3.717 -2.300 ----- RESID 7 (D): -0.797 -0.032 -2.937 -3.066 -2.602 -0.733 RESID 8 (E): -0.746 0.147 -3.715 -4.325 -2.750 -0.975 RESID 9 (L): -3.174 -0.039 -3.031 -4.143 -3.199 -0.434 RESID 10 (P): ----- -0.047 -1.827 -2.796 -3.282 ----- RESID 11 (E): 7.840 -0.422 -3.538 -1.306 -3.060 0.255 RESID 12 (S): -3.900 -0.405 -2.776 -2.216 -3.982 0.201 RESID 13 (L): 1.912 -0.093 -2.816 -3.247 -2.374 -1.258 RESID 14 (S): 0.885 -0.574 -1.436 -2.761 -3.233 -0.115 RESID 15 (R): -0.702 -0.302 -1.925 -2.522 -3.420 0.997 RESID 16 (K): -1.434 -0.225 -1.682 -1.713 -1.599 -0.154 RESID 17 (I): 0.996 -1.004 -2.754 -1.865 -3.109 -0.461 RESID 18 (G): 0.877 ----- -2.674 -2.976 ----- 0.259 RESID 19 (T): -1.983 -0.214 -2.971 -2.049 -2.505 0.053 RESID 20 (V): 2.295 -0.274 -2.546 -2.362 -2.686 -0.139 RESID 21 (V): 0.709 -0.260 -2.806 -3.734 -2.140 -0.019 RESID 22 (R): -2.718 -0.104 -2.625 -2.704 -2.721 -0.149 RESID 23 (V): -2.184 0.000 -3.342 -3.151 -2.713 -0.613 RESID 24 (L): 0.998 0.081 -3.291 -3.460 -1.189 1.040 RESID 25 (P): ----- 0.356 -1.724 -1.736 -2.823 ----- RESID 26 (S): -3.012 0.152 -3.181 -2.415 -3.097 -0.282 RESID 27 (S): -3.496 0.295 -1.775 -2.386 -1.115 0.694 RESID 28 (L): 4.400 0.350 -2.523 -1.530 -3.474 -0.131 RESID 29 (E): -3.003 0.239 -3.501 -3.110 -2.127 0.168 RESID 30 (I): 2.636 0.104 -3.052 -1.156 -1.845 -0.382 RESID 31 (F): -1.252 -0.013 -3.358 1.136 -1.437 -0.060 RESID 32 (E): -1.574 -1.485 -4.179 -2.993 -2.275 -0.569 RESID 33 (E): 0.246 -0.112 -2.116 -1.206 -2.839 0.363 RESID 34 (L): -1.423 0.269 -4.211 -2.484 -2.851 0.569 RESID 35 (Y): 3.131 -0.112 -4.478 -1.163 -0.981 0.134 RESID 36 (K): -4.213 -0.297 -1.776 -1.000 -2.326 1.487 RESID 37 (Y): -0.752 0.062 -1.998 -2.996 -2.464 0.192 RESID 38 (A): 1.623 -0.288 -3.195 -2.889 -0.897 0.381 RESID 39 (L): -0.487 -0.703 -2.128 -2.890 -2.591 0.476 RESID 40 (N): -1.552 -0.146 -4.131 -4.157 -2.791 -0.343 RESID 41 (E): 0.392 0.095 -4.593 -4.305 -1.303 -0.535 RESID 42 (N): 0.259 0.143 -3.505 -4.590 -2.131 0.026 RESID 43 (S): 2.868 -0.310 -1.006 -1.151 -1.885 0.295 RESID 44 (N): -0.807 -0.228 -1.204 -1.601 -4.486 0.426 RESID 45 (D): -0.010 0.111 -2.097 -3.157 -3.245 -0.264 RESID 46 (R): 0.459 0.308 -2.691 -3.247 -2.599 -0.405 RESID 47 (S): 2.137 0.180 -1.298 -4.043 -2.136 -0.262 RESID 48 (E): 2.810 -0.318 -0.458 -1.799 -5.653 0.290 RESID 49 (H): -1.437 -0.394 -1.778 -1.482 -3.032 0.145 RESID 50 (H): 0.917 -0.280 -2.406 -1.960 -3.394 -0.751 RESID 51 (K): 1.343 0.184 -1.882 -3.435 -2.376 -0.656 RESID 52 (K): 4.334 -0.165 -3.914 -2.808 -3.017 -0.043 RESID 53 (P): ----- -0.125 -2.329 -2.200 -0.992 ----- RESID 54 (R): 3.202 0.298 -2.039 -3.525 -0.147 0.016 RESID 55 (I): 1.137 -0.075 -2.611 -2.382 -2.605 0.009 RESID 56 (D): 1.125 -0.120 -2.923 -3.508 -2.575 0.322 RESID 57 (D): 0.039 -0.198 -1.733 -2.176 -4.570 0.038 RESID 58 (S): -2.432 ----- -3.072 -3.087 -2.616 -0.246 RESID 59 (S): 0.614 ----- -1.676 -3.266 -2.167 -0.078 RESID 60 (D): -4.623 -0.315 -1.767 -1.649 -3.071 0.042 RESID 61 (L): -0.993 0.204 -2.208 -2.593 -2.852 -0.265 RESID 62 (L): 0.788 0.037 -3.014 -4.477 -2.761 -0.236 RESID 63 (K): 4.484 -0.123 -2.316 -2.674 -3.114 0.303 RESID 64 (T): -2.998 -0.185 -2.013 -3.829 -1.655 -0.288 RESID 65 (D): -1.815 ----- -3.050 -2.638 -3.392 -0.170 RESID 66 (E): 0.638 -0.106 -4.484 -2.461 -2.389 0.112 DATA CS_STAT_INFO N RMS: 2.516 ppm Count: 62 Average Difference: -0.241 +/- 2.525 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 64 Average Difference: 0.132 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 2.727 ppm Count: 66 Average Difference: 2.558 +/- 0.953 ppm DATA CS_STAT_INFO CA RMS: 2.783 ppm Count: 67 Average Difference: 2.596 +/- 1.011 ppm DATA CS_STAT_INFO CB RMS: 2.743 ppm Count: 66 Average Difference: 2.590 +/- 0.911 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 62 Average Difference: 0.013 +/- 0.492 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 0 (M): C 173.346 173.346 174.619 -1.273 RESID 0 (M): CA 52.930 52.930 55.226 -2.296 RESID 0 (M): CB 29.966 29.966 33.944 -3.978 RESID 1 (M): N 121.822 121.822 121.845 -0.023 RESID 1 (M): HA 4.378 4.378 4.741 -0.363 RESID 1 (M): C 173.585 173.585 174.531 -0.946 RESID 1 (M): CA 52.943 52.943 55.260 -2.317 RESID 1 (M): CB 30.112 30.112 34.025 -3.913 RESID 1 (M): H 8.553 8.553 8.347 0.206 RESID 2 (S): N 117.291 117.291 117.753 -0.462 RESID 2 (S): HA 4.402 4.402 4.652 -0.250 RESID 2 (S): C 171.427 171.427 173.361 -1.934 RESID 2 (S): CA 55.920 55.920 58.477 -2.557 RESID 2 (S): CB 61.033 61.033 64.029 -2.996 RESID 2 (S): H 8.337 8.337 8.616 -0.279 RESID 3 (K): N 121.932 121.932 123.289 -1.357 RESID 3 (K): HA 4.282 4.282 3.826 0.456 RESID 3 (K): C 173.822 173.822 175.661 -1.839 RESID 3 (K): CA 53.556 53.556 56.475 -2.920 RESID 3 (K): CB 30.569 30.569 33.058 -2.489 RESID 3 (K): H 8.216 8.216 8.271 -0.055 RESID 4 (L): N 123.131 123.131 120.858 2.273 RESID 4 (L): HA 4.310 4.310 4.397 -0.087 RESID 4 (L): C 176.226 176.226 176.872 -0.646 RESID 4 (L): CA 52.753 52.753 56.647 -3.893 RESID 4 (L): CB 39.626 39.626 42.244 -2.618 RESID 4 (L): H 8.301 8.301 7.487 0.814 RESID 5 (F): N 122.547 122.547 115.970 6.577 RESID 5 (F): HA 4.313 4.313 4.333 -0.020 RESID 5 (F): CA 56.963 56.963 59.430 -2.467 RESID 5 (F): CB 35.205 35.205 36.994 -1.789 RESID 5 (F): H 8.764 8.764 7.475 1.289 RESID 6 (L): HA 3.079 3.079 4.268 -1.189 RESID 6 (L): C 175.830 175.830 177.267 -1.437 RESID 6 (L): CA 54.075 54.075 56.081 -2.006 RESID 6 (L): CB 38.429 38.429 41.625 -3.196 RESID 7 (D): N 116.164 116.164 117.463 -1.299 RESID 7 (D): HA 4.294 4.294 4.456 -0.162 RESID 7 (D): C 174.240 174.240 177.280 -3.040 RESID 7 (D): CA 53.201 53.201 56.541 -3.340 RESID 7 (D): CB 37.826 37.826 40.969 -3.143 RESID 7 (D): H 7.488 7.488 7.584 -0.096 RESID 8 (E): N 116.711 116.711 116.495 0.216 RESID 8 (E): HA 4.296 4.296 4.107 0.189 RESID 8 (E): C 173.322 173.322 177.405 -4.083 RESID 8 (E): CA 53.231 53.231 58.139 -4.908 RESID 8 (E): CB 27.333 27.333 30.254 -2.921 RESID 8 (E): H 7.496 7.496 7.753 -0.257 RESID 9 (L): N 117.751 117.751 116.449 1.302 RESID 9 (L): HA 4.313 4.313 4.619 -0.306 RESID 9 (L): C 171.541 171.541 174.622 -3.081 RESID 9 (L): CA 49.264 49.264 52.014 -2.750 RESID 9 (L): CB 38.581 38.581 40.913 -2.332 RESID 9 (L): H 6.803 6.803 7.418 -0.615 RESID 10 (P): HA 4.311 4.311 4.387 -0.076 RESID 10 (P): C 174.746 174.746 178.062 -3.316 RESID 10 (P): CA 60.083 60.083 63.087 -3.004 RESID 10 (P): CB 29.131 29.131 32.429 -3.298 RESID 11 (E): N 125.693 125.693 123.247 2.446 RESID 11 (E): HA 3.854 3.854 3.877 -0.023 RESID 11 (E): C 175.180 175.180 178.363 -3.183 RESID 11 (E): CA 57.035 57.035 60.659 -3.624 RESID 11 (E): CB 26.761 26.761 29.108 -2.347 RESID 11 (E): H 8.777 8.777 8.991 -0.214 RESID 12 (S): N 111.734 111.734 115.502 -3.768 RESID 12 (S): HA 3.884 3.884 4.197 -0.313 RESID 12 (S): C 173.687 173.687 176.170 -2.483 RESID 12 (S): CA 58.230 58.230 61.181 -2.951 RESID 12 (S): CB 58.977 58.977 62.443 -3.466 RESID 12 (S): H 8.563 8.563 8.406 0.157 RESID 13 (L): N 122.925 122.925 121.314 1.611 RESID 13 (L): HA 4.081 4.081 4.245 -0.164 RESID 13 (L): C 175.385 175.385 178.582 -3.197 RESID 13 (L): CA 54.057 54.057 56.673 -2.616 RESID 13 (L): CB 39.498 39.498 41.931 -2.433 RESID 13 (L): H 6.828 6.828 7.371 -0.543 RESID 14 (S): N 114.839 114.839 115.549 -0.710 RESID 14 (S): HA 3.585 3.585 4.120 -0.535 RESID 14 (S): C 175.435 175.435 176.911 -1.476 RESID 14 (S): CA 58.835 58.835 62.142 -3.307 RESID 14 (S): CB 59.345 59.345 62.890 -3.545 RESID 14 (S): H 8.266 8.266 8.229 0.037 RESID 15 (R): N 121.474 121.474 120.381 1.093 RESID 15 (R): HA 3.897 3.897 4.129 -0.232 RESID 15 (R): C 176.749 176.749 178.412 -1.663 RESID 15 (R): CA 56.827 56.827 59.121 -2.294 RESID 15 (R): CB 27.154 27.154 30.168 -3.014 RESID 15 (R): H 8.385 8.385 7.736 0.649 RESID 16 (K): N 119.494 119.494 118.526 0.968 RESID 16 (K): HA 3.947 3.947 4.190 -0.243 RESID 16 (K): C 177.319 177.319 179.034 -1.715 RESID 16 (K): CA 57.412 57.412 58.523 -1.111 RESID 16 (K): CB 30.432 30.432 32.645 -2.213 RESID 16 (K): H 7.269 7.269 7.662 -0.393 RESID 17 (I): N 120.972 120.972 120.586 0.386 RESID 17 (I): HA 2.813 2.813 3.790 -0.977 RESID 17 (I): C 175.324 175.324 177.842 -2.518 RESID 17 (I): CA 63.012 63.012 65.169 -2.157 RESID 17 (I): CB 34.710 34.710 37.732 -3.022 RESID 17 (I): H 7.993 7.993 8.422 -0.429 RESID 18 (G): N 106.894 106.894 106.034 0.860 RESID 18 (G): C 173.161 173.161 175.466 -2.305 RESID 18 (G): CA 44.450 44.450 47.551 -3.101 RESID 18 (G): H 8.259 8.259 8.457 -0.198 RESID 19 (T): N 113.696 113.696 115.288 -1.592 RESID 19 (T): HA 3.946 3.946 4.204 -0.258 RESID 19 (T): C 173.081 173.081 176.010 -2.929 RESID 19 (T): CA 62.984 62.984 64.640 -1.656 RESID 19 (T): CB 66.403 66.403 68.884 -2.481 RESID 19 (T): H 7.502 7.502 7.373 0.129 RESID 20 (V): N 123.120 123.120 121.460 1.660 RESID 20 (V): HA 3.649 3.649 3.978 -0.329 RESID 20 (V): C 174.858 174.858 177.239 -2.381 RESID 20 (V): CA 62.761 62.761 65.080 -2.319 RESID 20 (V): CB 29.222 29.222 31.867 -2.645 RESID 20 (V): H 7.168 7.168 7.394 -0.226 RESID 21 (V): N 119.729 119.729 120.465 -0.736 RESID 21 (V): HA 3.541 3.541 3.723 -0.182 RESID 21 (V): C 174.410 174.410 177.026 -2.616 RESID 21 (V): CA 61.966 61.966 66.001 -4.035 RESID 21 (V): CB 29.360 29.360 31.458 -2.098 RESID 21 (V): H 8.129 8.129 8.117 0.012 RESID 22 (R): N 116.239 116.239 117.925 -1.686 RESID 22 (R): HA 3.952 3.952 4.090 -0.138 RESID 22 (R): C 174.899 174.899 177.479 -2.580 RESID 22 (R): CA 56.097 56.097 58.711 -2.614 RESID 22 (R): CB 27.473 27.473 30.157 -2.684 RESID 22 (R): H 7.633 7.633 7.868 -0.235 RESID 23 (V): N 115.006 115.006 117.245 -2.239 RESID 23 (V): HA 3.995 3.995 3.966 0.029 RESID 23 (V): C 173.187 173.187 176.814 -3.627 RESID 23 (V): CA 61.107 61.107 64.489 -3.382 RESID 23 (V): CB 29.977 29.977 32.716 -2.739 RESID 23 (V): H 6.886 6.886 7.832 -0.946 RESID 24 (L): N 120.940 120.940 120.123 0.817 RESID 24 (L): HA 4.930 4.930 4.884 0.046 RESID 24 (L): C 171.363 171.363 174.567 -3.204 RESID 24 (L): CA 48.752 48.752 52.642 -3.890 RESID 24 (L): CB 40.669 40.669 43.180 -2.511 RESID 24 (L): H 8.338 8.338 7.297 1.041 RESID 25 (P): HA 4.767 4.767 4.448 0.319 RESID 25 (P): C 176.742 176.742 178.393 -1.651 RESID 25 (P): CA 63.453 63.453 65.336 -1.883 RESID 25 (P): CB 29.004 29.004 32.103 -3.099 RESID 26 (S): N 111.726 111.726 112.074 -0.348 RESID 26 (S): HA 4.422 4.422 4.441 -0.019 RESID 26 (S): C 172.811 172.811 176.159 -3.348 RESID 26 (S): CA 57.331 57.331 60.632 -3.301 RESID 26 (S): CB 59.552 59.552 62.820 -3.268 RESID 26 (S): H 8.279 8.279 8.462 -0.183 RESID 27 (S): N 116.503 116.503 118.749 -2.246 RESID 27 (S): HA 4.103 4.103 4.037 0.066 RESID 27 (S): C 174.324 174.324 176.332 -2.008 RESID 27 (S): CA 58.661 58.661 60.718 -2.057 RESID 27 (S): CB 61.593 61.593 62.906 -1.312 RESID 27 (S): H 8.642 8.642 7.872 0.770 RESID 28 (L): N 126.322 126.322 122.223 4.099 RESID 28 (L): HA 4.281 4.281 4.049 0.232 RESID 28 (L): C 175.385 175.385 177.800 -2.415 RESID 28 (L): CA 56.992 56.992 58.066 -1.074 RESID 28 (L): CB 38.241 38.241 41.840 -3.599 RESID 28 (L): H 7.634 7.634 7.796 -0.162 RESID 29 (E): N 114.812 114.812 118.724 -3.912 RESID 29 (E): HA 4.230 4.230 3.907 0.323 RESID 29 (E): C 175.711 175.711 179.029 -3.318 RESID 29 (E): CA 56.205 56.205 59.541 -3.336 RESID 29 (E): CB 26.903 26.903 28.922 -2.019 RESID 29 (E): H 8.283 8.283 7.793 0.490 RESID 30 (I): N 121.972 121.972 119.353 2.619 RESID 30 (I): HA 3.773 3.773 3.651 0.122 RESID 30 (I): C 175.177 175.177 177.680 -2.503 RESID 30 (I): CA 62.116 62.116 64.834 -2.718 RESID 30 (I): CB 35.018 35.018 37.778 -2.760 RESID 30 (I): H 7.477 7.477 7.975 -0.498 RESID 31 (F): N 117.727 117.727 118.769 -1.042 RESID 31 (F): HA 4.208 4.208 4.284 -0.076 RESID 31 (F): C 174.731 174.731 178.135 -3.404 RESID 31 (F): CA 61.035 61.035 59.819 1.216 RESID 31 (F): CB 36.224 36.224 37.702 -1.478 RESID 31 (F): H 8.137 8.137 6.785 1.352 RESID 32 (E): N 118.271 118.271 119.573 -1.302 RESID 32 (E): HA 2.721 2.721 4.344 -1.623 RESID 32 (E): C 174.785 174.785 179.064 -4.279 RESID 32 (E): CA 57.304 57.304 59.880 -2.575 RESID 32 (E): CB 26.997 26.997 29.202 -2.205 RESID 32 (E): H 8.249 8.249 8.755 -0.506 RESID 33 (E): N 119.678 119.678 119.133 0.545 RESID 33 (E): HA 3.887 3.887 4.033 -0.146 RESID 33 (E): C 176.760 176.760 178.747 -1.987 RESID 33 (E): CA 57.241 57.241 58.237 -0.996 RESID 33 (E): CB 26.806 26.806 29.909 -3.103 RESID 33 (E): H 7.971 7.971 7.621 0.350 RESID 34 (L): N 120.144 120.144 121.279 -1.135 RESID 34 (L): HA 4.280 4.280 4.010 0.270 RESID 34 (L): C 174.327 174.327 178.693 -4.366 RESID 34 (L): CA 55.502 55.502 57.842 -2.340 RESID 34 (L): CB 39.354 39.354 42.111 -2.757 RESID 34 (L): H 8.278 8.278 7.593 0.684 RESID 35 (Y): N 119.703 119.703 117.379 2.324 RESID 35 (Y): HA 4.070 4.070 4.112 -0.042 RESID 35 (Y): C 173.298 173.298 177.554 -4.256 RESID 35 (Y): CA 59.098 59.098 60.371 -1.273 RESID 35 (Y): CB 36.534 36.534 37.322 -0.788 RESID 35 (Y): H 8.417 8.417 8.308 0.109 RESID 36 (K): N 115.392 115.392 119.447 -4.055 RESID 36 (K): HA 3.621 3.621 3.688 -0.067 RESID 36 (K): C 176.456 176.456 178.642 -2.186 RESID 36 (K): CA 57.011 57.011 58.767 -1.756 RESID 36 (K): CB 29.694 29.694 31.921 -2.227 RESID 36 (K): H 8.441 8.441 6.894 1.547 RESID 37 (Y): N 120.325 120.325 120.198 0.127 RESID 37 (Y): HA 4.078 4.078 4.221 -0.143 RESID 37 (Y): C 175.043 175.043 177.814 -2.771 RESID 37 (Y): CA 58.971 58.971 61.005 -2.034 RESID 37 (Y): CB 35.875 35.875 38.557 -2.682 RESID 37 (Y): H 8.344 8.344 7.544 0.800 RESID 38 (A): N 121.802 121.802 122.090 -0.288 RESID 38 (A): HA 3.746 3.746 4.024 -0.278 RESID 38 (A): C 175.962 175.962 179.130 -3.168 RESID 38 (A): CA 51.780 51.780 54.601 -2.821 RESID 38 (A): CB 17.381 17.381 18.357 -0.976 RESID 38 (A): H 8.291 8.291 8.039 0.252 RESID 39 (L): N 116.563 116.563 117.343 -0.780 RESID 39 (L): HA 3.820 3.820 3.914 -0.094 RESID 39 (L): C 176.020 176.020 179.456 -3.436 RESID 39 (L): CA 54.011 54.011 57.386 -3.375 RESID 39 (L): CB 39.796 39.796 41.486 -1.690 RESID 39 (L): H 7.865 7.865 7.661 0.204 RESID 40 (N): N 115.561 115.561 117.410 -1.849 RESID 40 (N): HA 4.436 4.436 4.453 -0.017 RESID 40 (N): C 173.390 173.390 177.144 -3.754 RESID 40 (N): CA 51.492 51.492 56.080 -4.588 RESID 40 (N): CB 36.401 36.401 38.243 -1.842 RESID 40 (N): H 7.467 7.467 7.995 -0.528 RESID 41 (E): N 120.609 120.609 118.828 1.781 RESID 41 (E): HA 3.986 3.986 3.887 0.099 RESID 41 (E): C 174.161 174.161 176.664 -2.503 RESID 41 (E): CA 54.775 54.775 58.308 -3.533 RESID 41 (E): CB 27.094 27.094 29.358 -2.264 RESID 41 (E): H 7.817 7.817 7.509 0.308 RESID 42 (N): N 118.453 118.453 116.390 2.063 RESID 42 (N): HA 4.618 4.618 4.527 0.091 RESID 42 (N): C 172.912 172.912 176.148 -3.236 RESID 42 (N): CA 50.988 50.988 54.899 -3.911 RESID 42 (N): CB 36.267 36.267 39.230 -2.963 RESID 42 (N): H 8.087 8.087 7.496 0.591 RESID 43 (S): N 115.581 115.581 115.292 0.289 RESID 43 (S): HA 4.292 4.292 4.524 -0.232 RESID 43 (S): C 172.136 172.136 173.332 -1.196 RESID 43 (S): CA 56.202 56.202 58.224 -2.022 RESID 43 (S): CB 60.909 60.909 64.482 -3.573 RESID 43 (S): H 8.062 8.062 7.622 0.440 RESID 44 (N): N 120.517 120.517 117.582 2.935 RESID 44 (N): HA 4.617 4.617 4.424 0.193 RESID 44 (N): C 172.545 172.545 173.439 -0.894 RESID 44 (N): CA 51.174 51.174 53.778 -2.603 RESID 44 (N): CB 36.208 36.208 38.577 -2.369 RESID 44 (N): H 8.329 8.329 8.458 -0.129 RESID 45 (D): N 120.294 120.294 122.022 -1.728 RESID 45 (D): HA 4.500 4.500 4.896 -0.396 RESID 45 (D): C 173.835 173.835 175.888 -2.053 RESID 45 (D): CA 52.030 52.030 53.746 -1.716 RESID 45 (D): CB 38.326 38.326 42.014 -3.688 RESID 45 (D): H 8.220 8.220 8.573 -0.353 RESID 46 (R): N 121.139 121.139 123.431 -2.292 RESID 46 (R): HA 4.274 4.274 4.520 -0.246 RESID 46 (R): C 174.032 174.032 176.411 -2.379 RESID 46 (R): CA 53.425 53.425 56.833 -3.408 RESID 46 (R): CB 27.615 27.615 31.511 -3.896 RESID 46 (R): H 8.180 8.180 8.637 -0.457 RESID 47 (S): N 116.289 116.289 115.796 0.493 RESID 47 (S): HA 4.269 4.269 4.595 -0.326 RESID 47 (S): C 172.337 172.337 173.751 -1.414 RESID 47 (S): CA 56.379 56.379 58.152 -1.773 RESID 47 (S): CB 60.970 60.970 62.661 -1.691 RESID 47 (S): H 8.236 8.236 8.486 -0.250 RESID 48 (E): N 122.019 122.019 120.880 1.139 RESID 48 (E): HA 4.134 4.134 4.491 -0.357 RESID 48 (E): C 174.002 174.002 175.280 -1.278 RESID 48 (E): CA 54.285 54.285 56.435 -2.150 RESID 48 (E): CB 27.192 27.192 29.616 -2.424 RESID 48 (E): H 8.423 8.423 8.316 0.107 RESID 49 (H): N 119.075 119.075 119.954 -0.879 RESID 49 (H): HA 4.486 4.486 4.865 -0.379 RESID 49 (H): C 172.663 172.663 174.619 -1.956 RESID 49 (H): CA 53.775 53.775 55.882 -2.107 RESID 49 (H): CB 27.714 27.714 30.460 -2.747 RESID 49 (H): H 8.117 8.117 8.298 -0.181 RESID 50 (H): N 119.483 119.483 116.718 2.765 RESID 50 (H): HA 4.538 4.538 4.204 0.334 RESID 50 (H): C 172.355 172.355 175.256 -2.901 RESID 50 (H): CA 53.433 53.433 56.779 -3.346 RESID 50 (H): CB 27.694 27.694 29.670 -1.976 RESID 50 (H): H 8.068 8.068 7.834 0.234 RESID 51 (K): N 122.136 122.136 118.747 3.389 RESID 51 (K): HA 4.215 4.215 3.971 0.244 RESID 51 (K): C 173.474 173.474 175.153 -1.679 RESID 51 (K): CA 53.445 53.445 56.665 -3.220 RESID 51 (K): CB 30.329 30.329 32.648 -2.319 RESID 51 (K): H 8.121 8.121 8.495 -0.374 RESID 52 (K): N 124.022 124.022 119.226 4.796 RESID 52 (K): HA 4.508 4.508 4.224 0.284 RESID 52 (K): C 171.685 171.685 174.980 -3.295 RESID 52 (K): CA 51.516 51.516 56.500 -4.984 RESID 52 (K): CB 29.818 29.818 31.712 -1.894 RESID 52 (K): H 8.262 8.262 8.349 -0.087 RESID 53 (P): HA 4.340 4.340 4.557 -0.217 RESID 53 (P): C 173.830 173.830 176.061 -2.231 RESID 53 (P): CA 60.496 60.496 62.961 -2.465 RESID 53 (P): CB 29.444 29.444 32.300 -2.856 RESID 54 (R): N 121.870 121.870 119.655 2.215 RESID 54 (R): HA 4.279 4.279 4.456 -0.177 RESID 54 (R): C 173.560 173.560 174.186 -0.626 RESID 54 (R): CA 53.172 53.172 55.435 -2.263 RESID 54 (R): CB 28.273 28.273 32.075 -3.802 RESID 54 (R): H 8.396 8.396 7.644 0.752 RESID 55 (I): N 122.683 122.683 122.714 -0.031 RESID 55 (I): HA 4.117 4.117 4.338 -0.221 RESID 55 (I): C 173.034 173.034 175.776 -2.742 RESID 55 (I): CA 58.378 58.378 60.959 -2.581 RESID 55 (I): CB 36.113 36.113 38.775 -2.662 RESID 55 (I): H 8.258 8.258 8.438 -0.180 RESID 56 (D): N 123.975 123.975 125.944 -1.969 RESID 56 (D): HA 4.581 4.581 4.683 -0.102 RESID 56 (D): C 172.780 172.780 175.249 -2.469 RESID 56 (D): CA 51.525 51.525 53.426 -1.901 RESID 56 (D): CB 38.460 38.460 41.739 -3.279 RESID 56 (D): H 8.364 8.364 8.451 -0.087 RESID 57 (D): N 121.471 121.471 119.816 1.655 RESID 57 (D): HA 4.563 4.563 4.869 -0.306 RESID 57 (D): C 173.851 173.851 175.186 -1.335 RESID 57 (D): CA 51.586 51.586 53.913 -2.327 RESID 57 (D): CB 38.468 38.468 42.575 -4.107 RESID 57 (D): H 8.393 8.393 8.526 -0.133 RESID 58 (S): N 116.207 116.207 117.178 -0.971 RESID 58 (S): C 172.389 172.389 174.696 -2.307 RESID 58 (S): CA 56.129 56.129 58.580 -2.451 RESID 58 (S): CB 60.945 60.945 63.652 -2.707 RESID 58 (S): H 8.331 8.331 8.308 0.023 RESID 59 (S): N 117.805 117.805 116.331 1.474 RESID 59 (S): C 171.778 171.778 174.067 -2.289 RESID 59 (S): CA 56.290 56.290 59.448 -3.158 RESID 59 (S): CB 60.930 60.930 63.409 -2.479 RESID 59 (S): H 8.334 8.334 8.434 -0.100 RESID 60 (D): N 122.124 122.124 119.187 2.937 RESID 60 (D): HA 4.512 4.512 4.412 0.100 RESID 60 (D): C 173.550 173.550 175.975 -2.425 RESID 60 (D): CA 51.916 51.916 55.284 -3.368 RESID 60 (D): CB 38.264 38.264 40.492 -2.228 RESID 60 (D): H 8.278 8.278 7.800 0.478 RESID 61 (L): N 121.450 121.450 121.452 -0.002 RESID 61 (L): HA 4.223 4.223 4.424 -0.201 RESID 61 (L): C 174.603 174.603 176.142 -1.539 RESID 61 (L): CA 52.640 52.640 54.677 -2.037 RESID 61 (L): CB 39.502 39.502 42.483 -2.981 RESID 61 (L): H 7.931 7.931 8.265 -0.334 RESID 62 (L): N 122.042 122.042 122.598 -0.556 RESID 62 (L): HA 4.273 4.273 4.604 -0.331 RESID 62 (L): C 174.372 174.372 175.640 -1.268 RESID 62 (L): CA 52.339 52.339 54.333 -1.994 RESID 62 (L): CB 39.426 39.426 42.266 -2.840 RESID 62 (L): H 8.023 8.023 7.658 0.365 RESID 63 (K): N 122.782 122.782 125.738 -2.956 RESID 63 (K): HA 4.349 4.349 4.447 -0.098 RESID 63 (K): C 173.936 173.936 176.153 -2.217 RESID 63 (K): CA 53.305 53.305 56.155 -2.850 RESID 63 (K): CB 30.305 30.305 31.463 -1.158 RESID 63 (K): H 8.145 8.145 8.510 -0.365 RESID 64 (T): N 115.478 115.478 118.696 -3.218 RESID 64 (T): HA 4.298 4.298 4.498 -0.200 RESID 64 (T): C 171.473 171.473 173.827 -2.354 RESID 64 (T): CA 58.943 58.943 61.772 -2.829 RESID 64 (T): CB 67.038 67.038 70.767 -3.729 RESID 64 (T): H 8.196 8.196 7.802 0.394 RESID 65 (D): N 122.013 122.013 125.761 -3.748 RESID 65 (D): C 173.191 173.191 175.475 -2.284 RESID 65 (D): CA 51.628 51.628 54.803 -3.175 RESID 65 (D): CB 38.495 38.495 41.333 -2.838 RESID 65 (D): H 8.307 8.307 8.671 -0.364 RESID 66 (E): N 121.260 121.260 123.456 -2.196 RESID 66 (E): HA 4.235 4.235 4.277 -0.043 RESID 66 (E): C 172.706 172.706 176.024 -3.318 RESID 66 (E): CA 53.881 53.881 56.848 -2.967 RESID 66 (E): CB 27.731 27.731 30.434 -2.703 RESID 66 (E): H 8.216 8.216 8.790 -0.574 N HA C CA CB H RESID 1 (M): -0.023 -0.363 -0.946 -2.317 -3.913 0.206 RESID 2 (S): -0.462 -0.250 -1.934 -2.557 -2.996 -0.279 RESID 3 (K): -1.357 0.456 -1.839 -2.920 -2.489 -0.055 RESID 4 (L): 2.273 -0.087 -0.646 -3.893 -2.618 0.814 RESID 5 (F): 6.577 -0.020 ----- -2.467 -1.789 1.289 RESID 6 (L): ----- -1.189 -1.437 -2.006 -3.196 ----- RESID 7 (D): -1.299 -0.162 -3.040 -3.340 -3.143 -0.096 RESID 8 (E): 0.216 0.189 -4.083 -4.908 -2.921 -0.257 RESID 9 (L): 1.302 -0.306 -3.081 -2.750 -2.332 -0.615 RESID 10 (P): ----- -0.076 -3.316 -3.004 -3.298 ----- RESID 11 (E): 2.446 -0.023 -3.183 -3.624 -2.347 -0.214 RESID 12 (S): -3.768 -0.313 -2.483 -2.951 -3.466 0.157 RESID 13 (L): 1.611 -0.164 -3.197 -2.616 -2.433 -0.543 RESID 14 (S): -0.710 -0.535 -1.476 -3.307 -3.545 0.037 RESID 15 (R): 1.093 -0.232 -1.663 -2.294 -3.014 0.649 RESID 16 (K): 0.968 -0.243 -1.715 -1.111 -2.213 -0.393 RESID 17 (I): 0.386 -0.977 -2.518 -2.157 -3.022 -0.429 RESID 18 (G): 0.860 ----- -2.305 -3.101 ----- -0.198 RESID 19 (T): -1.592 -0.258 -2.929 -1.656 -2.481 0.129 RESID 20 (V): 1.660 -0.329 -2.381 -2.319 -2.645 -0.226 RESID 21 (V): -0.736 -0.182 -2.616 -4.035 -2.098 0.012 RESID 22 (R): -1.686 -0.138 -2.580 -2.614 -2.684 -0.235 RESID 23 (V): -2.239 0.029 -3.627 -3.382 -2.739 -0.946 RESID 24 (L): 0.817 0.046 -3.204 -3.890 -2.511 1.041 RESID 25 (P): ----- 0.319 -1.651 -1.883 -3.099 ----- RESID 26 (S): -0.348 -0.019 -3.348 -3.301 -3.268 -0.183 RESID 27 (S): -2.246 0.066 -2.008 -2.057 -1.312 0.770 RESID 28 (L): 4.099 0.232 -2.415 -1.074 -3.599 -0.162 RESID 29 (E): -3.912 0.323 -3.318 -3.336 -2.019 0.490 RESID 30 (I): 2.619 0.122 -2.503 -2.718 -2.760 -0.498 RESID 31 (F): -1.042 -0.076 -3.404 1.216 -1.478 1.352 RESID 32 (E): -1.302 -1.623 -4.279 -2.575 -2.205 -0.506 RESID 33 (E): 0.545 -0.146 -1.987 -0.996 -3.103 0.350 RESID 34 (L): -1.135 0.270 -4.366 -2.340 -2.757 0.684 RESID 35 (Y): 2.324 -0.042 -4.256 -1.273 -0.788 0.109 RESID 36 (K): -4.055 -0.067 -2.186 -1.756 -2.227 1.547 RESID 37 (Y): 0.127 -0.143 -2.771 -2.034 -2.682 0.800 RESID 38 (A): -0.288 -0.278 -3.168 -2.821 -0.976 0.252 RESID 39 (L): -0.780 -0.094 -3.436 -3.375 -1.690 0.204 RESID 40 (N): -1.849 -0.017 -3.754 -4.588 -1.842 -0.528 RESID 41 (E): 1.781 0.099 -2.503 -3.533 -2.264 0.308 RESID 42 (N): 2.063 0.091 -3.236 -3.911 -2.963 0.591 RESID 43 (S): 0.289 -0.232 -1.196 -2.022 -3.573 0.440 RESID 44 (N): 2.935 0.193 -0.894 -2.603 -2.369 -0.129 RESID 45 (D): -1.728 -0.396 -2.053 -1.716 -3.688 -0.353 RESID 46 (R): -2.292 -0.246 -2.379 -3.408 -3.896 -0.457 RESID 47 (S): 0.493 -0.326 -1.414 -1.773 -1.691 -0.250 RESID 48 (E): 1.139 -0.357 -1.278 -2.150 -2.424 0.107 RESID 49 (H): -0.879 -0.379 -1.956 -2.107 -2.747 -0.181 RESID 50 (H): 2.765 0.334 -2.901 -3.346 -1.976 0.234 RESID 51 (K): 3.389 0.244 -1.679 -3.220 -2.319 -0.374 RESID 52 (K): 4.796 0.284 -3.295 -4.984 -1.894 -0.087 RESID 53 (P): ----- -0.217 -2.231 -2.465 -2.856 ----- RESID 54 (R): 2.215 -0.177 -0.626 -2.263 -3.802 0.752 RESID 55 (I): -0.031 -0.221 -2.742 -2.581 -2.662 -0.180 RESID 56 (D): -1.969 -0.102 -2.469 -1.901 -3.279 -0.087 RESID 57 (D): 1.655 -0.306 -1.335 -2.327 -4.107 -0.133 RESID 58 (S): -0.971 ----- -2.307 -2.451 -2.707 0.023 RESID 59 (S): 1.474 ----- -2.289 -3.158 -2.479 -0.100 RESID 60 (D): 2.937 0.100 -2.425 -3.368 -2.228 0.478 RESID 61 (L): -0.002 -0.201 -1.539 -2.037 -2.981 -0.334 RESID 62 (L): -0.556 -0.331 -1.268 -1.994 -2.840 0.365 RESID 63 (K): -2.956 -0.098 -2.217 -2.850 -1.158 -0.365 RESID 64 (T): -3.218 -0.200 -2.354 -2.829 -3.729 0.394 RESID 65 (D): -3.748 ----- -2.284 -3.175 -2.838 -0.364 RESID 66 (E): -2.196 -0.043 -3.318 -2.967 -2.703 -0.574 DATA CS_STAT_INFO N RMS: 2.197 ppm Count: 62 Average Difference: -0.104 +/- 2.213 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 64 Average Difference: 0.140 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 2.589 ppm Count: 66 Average Difference: 2.432 +/- 0.896 ppm DATA CS_STAT_INFO CA RMS: 2.819 ppm Count: 67 Average Difference: 2.650 +/- 0.967 ppm DATA CS_STAT_INFO CB RMS: 2.762 ppm Count: 66 Average Difference: 2.664 +/- 0.733 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 62 Average Difference: -0.069 +/- 0.517 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 0 (M): C 173.346 173.346 175.258 -1.912 RESID 0 (M): CA 52.930 52.930 55.905 -2.975 RESID 0 (M): CB 29.966 29.966 33.394 -3.428 RESID 1 (M): N 121.822 121.822 122.767 -0.945 RESID 1 (M): HA 4.378 4.378 4.757 -0.379 RESID 1 (M): C 173.585 173.585 174.828 -1.243 RESID 1 (M): CA 52.943 52.943 54.781 -1.838 RESID 1 (M): CB 30.112 30.112 35.143 -5.031 RESID 1 (M): H 8.553 8.553 8.212 0.341 RESID 2 (S): N 117.291 117.291 117.976 -0.685 RESID 2 (S): HA 4.402 4.402 4.600 -0.198 RESID 2 (S): C 171.427 171.427 174.191 -2.764 RESID 2 (S): CA 55.920 55.920 57.614 -1.694 RESID 2 (S): CB 61.033 61.033 63.045 -2.012 RESID 2 (S): H 8.337 8.337 8.457 -0.120 RESID 3 (K): N 121.932 121.932 122.462 -0.530 RESID 3 (K): HA 4.282 4.282 3.890 0.392 RESID 3 (K): C 173.822 173.822 174.690 -0.868 RESID 3 (K): CA 53.556 53.556 56.932 -3.376 RESID 3 (K): CB 30.569 30.569 32.731 -2.162 RESID 3 (K): H 8.216 8.216 8.601 -0.385 RESID 4 (L): N 123.131 123.131 118.630 4.501 RESID 4 (L): HA 4.310 4.310 4.396 -0.086 RESID 4 (L): C 176.226 176.226 176.962 -0.736 RESID 4 (L): CA 52.753 52.753 55.502 -2.749 RESID 4 (L): CB 39.626 39.626 42.579 -2.953 RESID 4 (L): H 8.301 8.301 7.628 0.673 RESID 5 (F): N 122.547 122.547 116.561 5.986 RESID 5 (F): HA 4.313 4.313 4.544 -0.231 RESID 5 (F): CA 56.963 56.963 59.393 -2.430 RESID 5 (F): CB 35.205 35.205 37.387 -2.182 RESID 5 (F): H 8.764 8.764 7.349 1.415 RESID 6 (L): HA 3.079 3.079 4.294 -1.215 RESID 6 (L): C 175.830 175.830 178.645 -2.815 RESID 6 (L): CA 54.075 54.075 57.244 -3.169 RESID 6 (L): CB 38.429 38.429 41.720 -3.291 RESID 7 (D): N 116.164 116.164 118.567 -2.403 RESID 7 (D): HA 4.294 4.294 4.347 -0.053 RESID 7 (D): C 174.240 174.240 177.318 -3.078 RESID 7 (D): CA 53.201 53.201 57.070 -3.869 RESID 7 (D): CB 37.826 37.826 41.144 -3.318 RESID 7 (D): H 7.488 7.488 7.720 -0.232 RESID 8 (E): N 116.711 116.711 116.683 0.028 RESID 8 (E): HA 4.296 4.296 4.181 0.115 RESID 8 (E): C 173.322 173.322 177.482 -4.160 RESID 8 (E): CA 53.231 53.231 57.392 -4.161 RESID 8 (E): CB 27.333 27.333 29.582 -2.249 RESID 8 (E): H 7.496 7.496 8.035 -0.539 RESID 9 (L): N 117.751 117.751 121.952 -4.201 RESID 9 (L): HA 4.313 4.313 4.471 -0.158 RESID 9 (L): C 171.541 171.541 175.883 -4.342 RESID 9 (L): CA 49.264 49.264 52.995 -3.731 RESID 9 (L): CB 38.581 38.581 41.846 -3.265 RESID 9 (L): H 6.803 6.803 7.303 -0.500 RESID 10 (P): HA 4.311 4.311 4.424 -0.113 RESID 10 (P): C 174.746 174.746 176.539 -1.793 RESID 10 (P): CA 60.083 60.083 62.710 -2.627 RESID 10 (P): CB 29.131 29.131 32.511 -3.380 RESID 11 (E): N 125.693 125.693 117.146 8.547 RESID 11 (E): HA 3.854 3.854 4.259 -0.405 RESID 11 (E): C 175.180 175.180 178.509 -3.329 RESID 11 (E): CA 57.035 57.035 58.817 -1.782 RESID 11 (E): CB 26.761 26.761 29.860 -3.099 RESID 11 (E): H 8.777 8.777 8.536 0.241 RESID 12 (S): N 111.734 111.734 115.977 -4.243 RESID 12 (S): HA 3.884 3.884 4.268 -0.384 RESID 12 (S): C 173.687 173.687 176.773 -3.086 RESID 12 (S): CA 58.230 58.230 60.958 -2.728 RESID 12 (S): CB 58.977 58.977 62.859 -3.882 RESID 12 (S): H 8.563 8.563 8.237 0.326 RESID 13 (L): N 122.925 122.925 120.591 2.334 RESID 13 (L): HA 4.081 4.081 4.159 -0.078 RESID 13 (L): C 175.385 175.385 178.509 -3.124 RESID 13 (L): CA 54.057 54.057 57.397 -3.340 RESID 13 (L): CB 39.498 39.498 41.938 -2.439 RESID 13 (L): H 6.828 6.828 8.119 -1.291 RESID 14 (S): N 114.839 114.839 114.166 0.673 RESID 14 (S): HA 3.585 3.585 4.102 -0.517 RESID 14 (S): C 175.435 175.435 176.918 -1.483 RESID 14 (S): CA 58.835 58.835 61.611 -2.776 RESID 14 (S): CB 59.345 59.345 62.788 -3.443 RESID 14 (S): H 8.266 8.266 7.970 0.296 RESID 15 (R): N 121.474 121.474 120.265 1.209 RESID 15 (R): HA 3.897 3.897 4.102 -0.205 RESID 15 (R): C 176.749 176.749 178.102 -1.353 RESID 15 (R): CA 56.827 56.827 59.509 -2.682 RESID 15 (R): CB 27.154 27.154 30.359 -3.205 RESID 15 (R): H 8.385 8.385 7.799 0.586 RESID 16 (K): N 119.494 119.494 119.486 0.008 RESID 16 (K): HA 3.947 3.947 4.159 -0.212 RESID 16 (K): C 177.319 177.319 178.819 -1.500 RESID 16 (K): CA 57.412 57.412 58.811 -1.399 RESID 16 (K): CB 30.432 30.432 31.985 -1.553 RESID 16 (K): H 7.269 7.269 7.528 -0.259 RESID 17 (I): N 120.972 120.972 119.647 1.325 RESID 17 (I): HA 2.813 2.813 3.915 -1.102 RESID 17 (I): C 175.324 175.324 177.987 -2.663 RESID 17 (I): CA 63.012 63.012 64.415 -1.403 RESID 17 (I): CB 34.710 34.710 37.706 -2.995 RESID 17 (I): H 7.993 7.993 7.936 0.057 RESID 18 (G): N 106.894 106.894 107.402 -0.508 RESID 18 (G): C 173.161 173.161 175.659 -2.498 RESID 18 (G): CA 44.450 44.450 47.225 -2.775 RESID 18 (G): H 8.259 8.259 7.983 0.276 RESID 19 (T): N 113.696 113.696 115.661 -1.965 RESID 19 (T): HA 3.946 3.946 4.224 -0.278 RESID 19 (T): C 173.081 173.081 176.046 -2.965 RESID 19 (T): CA 62.984 62.984 64.669 -1.685 RESID 19 (T): CB 66.403 66.403 68.931 -2.528 RESID 19 (T): H 7.502 7.502 7.395 0.107 RESID 20 (V): N 123.120 123.120 121.265 1.855 RESID 20 (V): HA 3.649 3.649 3.974 -0.325 RESID 20 (V): C 174.858 174.858 177.412 -2.554 RESID 20 (V): CA 62.761 62.761 65.045 -2.284 RESID 20 (V): CB 29.222 29.222 31.880 -2.658 RESID 20 (V): H 7.168 7.168 7.420 -0.252 RESID 21 (V): N 119.729 119.729 119.567 0.162 RESID 21 (V): HA 3.541 3.541 3.801 -0.260 RESID 21 (V): C 174.410 174.410 177.079 -2.669 RESID 21 (V): CA 61.966 61.966 65.650 -3.684 RESID 21 (V): CB 29.360 29.360 31.395 -2.035 RESID 21 (V): H 8.129 8.129 8.266 -0.137 RESID 22 (R): N 116.239 116.239 119.106 -2.867 RESID 22 (R): HA 3.952 3.952 4.080 -0.128 RESID 22 (R): C 174.899 174.899 177.502 -2.603 RESID 22 (R): CA 56.097 56.097 58.974 -2.877 RESID 22 (R): CB 27.473 27.473 30.319 -2.846 RESID 22 (R): H 7.633 7.633 7.618 0.015 RESID 23 (V): N 115.006 115.006 117.568 -2.562 RESID 23 (V): HA 3.995 3.995 3.980 0.015 RESID 23 (V): C 173.187 173.187 176.884 -3.697 RESID 23 (V): CA 61.107 61.107 64.440 -3.333 RESID 23 (V): CB 29.977 29.977 32.557 -2.580 RESID 23 (V): H 6.886 6.886 7.547 -0.661 RESID 24 (L): N 120.940 120.940 120.488 0.452 RESID 24 (L): HA 4.930 4.930 4.894 0.036 RESID 24 (L): C 171.363 171.363 175.307 -3.944 RESID 24 (L): CA 48.752 48.752 51.912 -3.160 RESID 24 (L): CB 40.669 40.669 41.504 -0.835 RESID 24 (L): H 8.338 8.338 7.386 0.952 RESID 25 (P): HA 4.767 4.767 4.587 0.180 RESID 25 (P): C 176.742 176.742 178.155 -1.413 RESID 25 (P): CA 63.453 63.453 64.905 -1.452 RESID 25 (P): CB 29.004 29.004 31.967 -2.963 RESID 26 (S): N 111.726 111.726 113.948 -2.222 RESID 26 (S): HA 4.422 4.422 4.380 0.042 RESID 26 (S): C 172.811 172.811 175.906 -3.095 RESID 26 (S): CA 57.331 57.331 60.079 -2.748 RESID 26 (S): CB 59.552 59.552 62.976 -3.424 RESID 26 (S): H 8.279 8.279 8.522 -0.243 RESID 27 (S): N 116.503 116.503 117.990 -1.487 RESID 27 (S): HA 4.103 4.103 4.221 -0.118 RESID 27 (S): C 174.324 174.324 176.684 -2.360 RESID 27 (S): CA 58.661 58.661 60.335 -1.674 RESID 27 (S): CB 61.593 61.593 63.017 -1.424 RESID 27 (S): H 8.642 8.642 7.992 0.650 RESID 28 (L): N 126.322 126.322 123.138 3.184 RESID 28 (L): HA 4.281 4.281 4.306 -0.025 RESID 28 (L): C 175.385 175.385 177.680 -2.295 RESID 28 (L): CA 56.992 56.992 58.420 -1.428 RESID 28 (L): CB 38.241 38.241 41.732 -3.491 RESID 28 (L): H 7.634 7.634 7.781 -0.147 RESID 29 (E): N 114.812 114.812 118.328 -3.516 RESID 29 (E): HA 4.230 4.230 4.199 0.031 RESID 29 (E): C 175.711 175.711 178.912 -3.201 RESID 29 (E): CA 56.205 56.205 59.233 -3.028 RESID 29 (E): CB 26.903 26.903 29.270 -2.367 RESID 29 (E): H 8.283 8.283 7.977 0.306 RESID 30 (I): N 121.972 121.972 118.400 3.572 RESID 30 (I): HA 3.773 3.773 3.719 0.054 RESID 30 (I): C 175.177 175.177 177.876 -2.699 RESID 30 (I): CA 62.116 62.116 62.967 -0.851 RESID 30 (I): CB 35.018 35.018 36.747 -1.729 RESID 30 (I): H 7.477 7.477 7.619 -0.142 RESID 31 (F): N 117.727 117.727 118.528 -0.801 RESID 31 (F): HA 4.208 4.208 4.322 -0.114 RESID 31 (F): C 174.731 174.731 177.921 -3.190 RESID 31 (F): CA 61.035 61.035 60.159 0.876 RESID 31 (F): CB 36.224 36.224 37.998 -1.774 RESID 31 (F): H 8.137 8.137 7.340 0.797 RESID 32 (E): N 118.271 118.271 121.039 -2.768 RESID 32 (E): HA 2.721 2.721 4.125 -1.404 RESID 32 (E): C 174.785 174.785 178.769 -3.984 RESID 32 (E): CA 57.304 57.304 60.378 -3.074 RESID 32 (E): CB 26.997 26.997 29.385 -2.388 RESID 32 (E): H 8.249 8.249 8.682 -0.433 RESID 33 (E): N 119.678 119.678 118.908 0.770 RESID 33 (E): HA 3.887 3.887 3.960 -0.073 RESID 33 (E): C 176.760 176.760 179.007 -2.247 RESID 33 (E): CA 57.241 57.241 58.570 -1.329 RESID 33 (E): CB 26.806 26.806 29.569 -2.763 RESID 33 (E): H 7.971 7.971 7.686 0.285 RESID 34 (L): N 120.144 120.144 121.482 -1.338 RESID 34 (L): HA 4.280 4.280 4.028 0.252 RESID 34 (L): C 174.327 174.327 178.661 -4.334 RESID 34 (L): CA 55.502 55.502 57.891 -2.389 RESID 34 (L): CB 39.354 39.354 42.167 -2.813 RESID 34 (L): H 8.278 8.278 7.422 0.856 RESID 35 (Y): N 119.703 119.703 117.009 2.694 RESID 35 (Y): HA 4.070 4.070 4.181 -0.111 RESID 35 (Y): C 173.298 173.298 177.542 -4.244 RESID 35 (Y): CA 59.098 59.098 59.491 -0.393 RESID 35 (Y): CB 36.534 36.534 37.446 -0.912 RESID 35 (Y): H 8.417 8.417 8.424 -0.007 RESID 36 (K): N 115.392 115.392 119.260 -3.868 RESID 36 (K): HA 3.621 3.621 3.762 -0.141 RESID 36 (K): C 176.456 176.456 178.681 -2.225 RESID 36 (K): CA 57.011 57.011 58.501 -1.490 RESID 36 (K): CB 29.694 29.694 31.605 -1.911 RESID 36 (K): H 8.441 8.441 6.988 1.453 RESID 37 (Y): N 120.325 120.325 120.198 0.127 RESID 37 (Y): HA 4.078 4.078 4.079 -0.001 RESID 37 (Y): C 175.043 175.043 177.048 -2.005 RESID 37 (Y): CA 58.971 58.971 61.316 -2.345 RESID 37 (Y): CB 35.875 35.875 38.365 -2.490 RESID 37 (Y): H 8.344 8.344 7.900 0.444 RESID 38 (A): N 121.802 121.802 120.323 1.479 RESID 38 (A): HA 3.746 3.746 4.333 -0.587 RESID 38 (A): C 175.962 175.962 179.133 -3.171 RESID 38 (A): CA 51.780 51.780 54.401 -2.622 RESID 38 (A): CB 17.381 17.381 18.145 -0.764 RESID 38 (A): H 8.291 8.291 8.148 0.143 RESID 39 (L): N 116.563 116.563 117.987 -1.424 RESID 39 (L): HA 3.820 3.820 3.949 -0.129 RESID 39 (L): C 176.020 176.020 178.683 -2.663 RESID 39 (L): CA 54.011 54.011 57.552 -3.541 RESID 39 (L): CB 39.796 39.796 41.625 -1.829 RESID 39 (L): H 7.865 7.865 7.488 0.377 RESID 40 (N): N 115.561 115.561 116.957 -1.396 RESID 40 (N): HA 4.436 4.436 4.429 0.007 RESID 40 (N): C 173.390 173.390 177.563 -4.173 RESID 40 (N): CA 51.492 51.492 56.020 -4.528 RESID 40 (N): CB 36.401 36.401 38.748 -2.347 RESID 40 (N): H 7.467 7.467 7.711 -0.244 RESID 41 (E): N 120.609 120.609 118.343 2.266 RESID 41 (E): HA 3.986 3.986 4.112 -0.126 RESID 41 (E): C 174.161 174.161 178.118 -3.957 RESID 41 (E): CA 54.775 54.775 57.968 -3.193 RESID 41 (E): CB 27.094 27.094 29.198 -2.104 RESID 41 (E): H 7.817 7.817 7.744 0.073 RESID 42 (N): N 118.453 118.453 119.096 -0.643 RESID 42 (N): HA 4.618 4.618 4.512 0.106 RESID 42 (N): C 172.912 172.912 175.216 -2.304 RESID 42 (N): CA 50.988 50.988 55.298 -4.310 RESID 42 (N): CB 36.267 36.267 39.039 -2.772 RESID 42 (N): H 8.087 8.087 7.877 0.210 RESID 43 (S): N 115.581 115.581 111.388 4.193 RESID 43 (S): HA 4.292 4.292 4.512 -0.220 RESID 43 (S): C 172.136 172.136 172.824 -0.688 RESID 43 (S): CA 56.202 56.202 58.960 -2.758 RESID 43 (S): CB 60.909 60.909 64.109 -3.200 RESID 43 (S): H 8.062 8.062 7.514 0.548 RESID 44 (N): N 120.517 120.517 120.801 -0.284 RESID 44 (N): HA 4.617 4.617 4.677 -0.060 RESID 44 (N): C 172.545 172.545 174.094 -1.549 RESID 44 (N): CA 51.174 51.174 53.590 -2.416 RESID 44 (N): CB 36.208 36.208 39.820 -3.612 RESID 44 (N): H 8.329 8.329 8.669 -0.340 RESID 45 (D): N 120.294 120.294 120.594 -0.300 RESID 45 (D): HA 4.500 4.500 4.737 -0.237 RESID 45 (D): C 173.835 173.835 176.058 -2.223 RESID 45 (D): CA 52.030 52.030 54.326 -2.296 RESID 45 (D): CB 38.326 38.326 41.750 -3.424 RESID 45 (D): H 8.220 8.220 8.402 -0.182 RESID 46 (R): N 121.139 121.139 121.203 -0.064 RESID 46 (R): HA 4.274 4.274 4.523 -0.249 RESID 46 (R): C 174.032 174.032 176.246 -2.214 RESID 46 (R): CA 53.425 53.425 56.708 -3.283 RESID 46 (R): CB 27.615 27.615 31.984 -4.369 RESID 46 (R): H 8.180 8.180 8.602 -0.422 RESID 47 (S): N 116.289 116.289 113.577 2.712 RESID 47 (S): HA 4.269 4.269 4.655 -0.386 RESID 47 (S): C 172.337 172.337 174.177 -1.840 RESID 47 (S): CA 56.379 56.379 58.935 -2.556 RESID 47 (S): CB 60.970 60.970 64.120 -3.150 RESID 47 (S): H 8.236 8.236 8.279 -0.043 RESID 48 (E): N 122.019 122.019 119.999 2.020 RESID 48 (E): HA 4.134 4.134 4.495 -0.361 RESID 48 (E): C 174.002 174.002 174.893 -0.891 RESID 48 (E): CA 54.285 54.285 55.875 -1.590 RESID 48 (E): CB 27.192 27.192 31.263 -4.071 RESID 48 (E): H 8.423 8.423 8.043 0.380 RESID 49 (H): N 119.075 119.075 119.501 -0.426 RESID 49 (H): HA 4.486 4.486 4.427 0.059 RESID 49 (H): C 172.663 172.663 173.596 -0.933 RESID 49 (H): CA 53.775 53.775 56.490 -2.715 RESID 49 (H): CB 27.714 27.714 29.547 -1.833 RESID 49 (H): H 8.117 8.117 8.544 -0.427 RESID 50 (H): N 119.483 119.483 124.205 -4.722 RESID 50 (H): HA 4.538 4.538 4.555 -0.017 RESID 50 (H): C 172.355 172.355 174.795 -2.440 RESID 50 (H): CA 53.433 53.433 56.261 -2.829 RESID 50 (H): CB 27.694 27.694 31.919 -4.225 RESID 50 (H): H 8.068 8.068 8.656 -0.588 RESID 51 (K): N 122.136 122.136 120.686 1.450 RESID 51 (K): HA 4.215 4.215 4.311 -0.096 RESID 51 (K): C 173.474 173.474 175.015 -1.541 RESID 51 (K): CA 53.445 53.445 57.025 -3.580 RESID 51 (K): CB 30.329 30.329 32.558 -2.229 RESID 51 (K): H 8.121 8.121 8.393 -0.272 RESID 52 (K): N 124.022 124.022 121.205 2.817 RESID 52 (K): HA 4.508 4.508 4.671 -0.163 RESID 52 (K): C 171.685 171.685 174.193 -2.508 RESID 52 (K): CA 51.516 51.516 55.114 -3.598 RESID 52 (K): CB 29.818 29.818 32.459 -2.641 RESID 52 (K): H 8.262 8.262 8.396 -0.134 RESID 53 (P): HA 4.340 4.340 4.391 -0.051 RESID 53 (P): C 173.830 173.830 175.785 -1.955 RESID 53 (P): CA 60.496 60.496 63.261 -2.765 RESID 53 (P): CB 29.444 29.444 32.323 -2.879 RESID 54 (R): N 121.870 121.870 119.061 2.809 RESID 54 (R): HA 4.279 4.279 4.365 -0.086 RESID 54 (R): C 173.560 173.560 176.144 -2.584 RESID 54 (R): CA 53.172 53.172 55.641 -2.469 RESID 54 (R): CB 28.273 28.273 31.491 -3.218 RESID 54 (R): H 8.396 8.396 8.146 0.250 RESID 55 (I): N 122.683 122.683 120.068 2.615 RESID 55 (I): HA 4.117 4.117 3.590 0.527 RESID 55 (I): C 173.034 173.034 176.123 -3.089 RESID 55 (I): CA 58.378 58.378 63.494 -5.116 RESID 55 (I): CB 36.113 36.113 37.576 -1.463 RESID 55 (I): H 8.258 8.258 8.556 -0.298 RESID 56 (D): N 123.975 123.975 117.919 6.056 RESID 56 (D): HA 4.581 4.581 4.636 -0.055 RESID 56 (D): C 172.780 172.780 174.568 -1.788 RESID 56 (D): CA 51.525 51.525 54.454 -2.929 RESID 56 (D): CB 38.460 38.460 42.166 -3.706 RESID 56 (D): H 8.364 8.364 8.538 -0.174 RESID 57 (D): N 121.471 121.471 119.540 1.931 RESID 57 (D): HA 4.563 4.563 4.792 -0.229 RESID 57 (D): C 173.851 173.851 175.251 -1.400 RESID 57 (D): CA 51.586 51.586 54.266 -2.680 RESID 57 (D): CB 38.468 38.468 41.260 -2.792 RESID 57 (D): H 8.393 8.393 8.234 0.159 RESID 58 (S): N 116.207 116.207 118.309 -2.102 RESID 58 (S): C 172.389 172.389 174.758 -2.369 RESID 58 (S): CA 56.129 56.129 58.658 -2.529 RESID 58 (S): CB 60.945 60.945 63.938 -2.993 RESID 58 (S): H 8.331 8.331 8.498 -0.167 RESID 59 (S): N 117.805 117.805 117.681 0.124 RESID 59 (S): C 171.778 171.778 173.803 -2.025 RESID 59 (S): CA 56.290 56.290 58.175 -1.885 RESID 59 (S): CB 60.930 60.930 64.013 -3.083 RESID 59 (S): H 8.334 8.334 8.008 0.326 RESID 60 (D): N 122.124 122.124 121.676 0.448 RESID 60 (D): HA 4.512 4.512 4.917 -0.405 RESID 60 (D): C 173.550 173.550 175.716 -2.166 RESID 60 (D): CA 51.916 51.916 53.553 -1.637 RESID 60 (D): CB 38.264 38.264 42.389 -4.125 RESID 60 (D): H 8.278 8.278 8.473 -0.195 RESID 61 (L): N 121.450 121.450 123.591 -2.141 RESID 61 (L): HA 4.223 4.223 4.441 -0.218 RESID 61 (L): C 174.603 174.603 176.446 -1.843 RESID 61 (L): CA 52.640 52.640 55.206 -2.566 RESID 61 (L): CB 39.502 39.502 42.483 -2.981 RESID 61 (L): H 7.931 7.931 8.440 -0.509 RESID 62 (L): N 122.042 122.042 120.098 1.944 RESID 62 (L): HA 4.273 4.273 4.140 0.133 RESID 62 (L): C 174.372 174.372 175.965 -1.593 RESID 62 (L): CA 52.339 52.339 54.938 -2.599 RESID 62 (L): CB 39.426 39.426 41.725 -2.299 RESID 62 (L): H 8.023 8.023 8.114 -0.091 RESID 63 (K): N 122.782 122.782 120.576 2.206 RESID 63 (K): HA 4.349 4.349 3.999 0.350 RESID 63 (K): C 173.936 173.936 175.329 -1.393 RESID 63 (K): CA 53.305 53.305 56.928 -3.623 RESID 63 (K): CB 30.305 30.305 31.841 -1.536 RESID 63 (K): H 8.145 8.145 8.386 -0.241 RESID 64 (T): N 115.478 115.478 113.684 1.794 RESID 64 (T): HA 4.298 4.298 4.406 -0.108 RESID 64 (T): C 171.473 171.473 174.429 -2.956 RESID 64 (T): CA 58.943 58.943 61.166 -2.223 RESID 64 (T): CB 67.038 67.038 70.878 -3.840 RESID 64 (T): H 8.196 8.196 7.854 0.342 RESID 65 (D): N 122.013 122.013 123.520 -1.507 RESID 65 (D): C 173.191 173.191 175.556 -2.365 RESID 65 (D): CA 51.628 51.628 55.172 -3.544 RESID 65 (D): CB 38.495 38.495 41.045 -2.550 RESID 65 (D): H 8.307 8.307 8.543 -0.236 RESID 66 (E): N 121.260 121.260 123.763 -2.503 RESID 66 (E): HA 4.235 4.235 4.565 -0.330 RESID 66 (E): C 172.706 172.706 174.841 -2.135 RESID 66 (E): CA 53.881 53.881 56.367 -2.486 RESID 66 (E): CB 27.731 27.731 31.599 -3.868 RESID 66 (E): H 8.216 8.216 8.474 -0.258 N HA C CA CB H RESID 1 (M): -0.945 -0.379 -1.243 -1.838 -5.031 0.341 RESID 2 (S): -0.685 -0.198 -2.764 -1.694 -2.012 -0.120 RESID 3 (K): -0.530 0.392 -0.868 -3.376 -2.162 -0.385 RESID 4 (L): 4.501 -0.086 -0.736 -2.749 -2.953 0.673 RESID 5 (F): 5.986 -0.231 ----- -2.430 -2.182 1.415 RESID 6 (L): ----- -1.215 -2.815 -3.169 -3.291 ----- RESID 7 (D): -2.403 -0.053 -3.078 -3.869 -3.318 -0.232 RESID 8 (E): 0.028 0.115 -4.160 -4.161 -2.249 -0.539 RESID 9 (L): -4.201 -0.158 -4.342 -3.731 -3.265 -0.500 RESID 10 (P): ----- -0.113 -1.793 -2.627 -3.380 ----- RESID 11 (E): 8.547 -0.405 -3.329 -1.782 -3.099 0.241 RESID 12 (S): -4.243 -0.384 -3.086 -2.728 -3.882 0.326 RESID 13 (L): 2.334 -0.078 -3.124 -3.340 -2.439 -1.291 RESID 14 (S): 0.673 -0.517 -1.483 -2.776 -3.443 0.296 RESID 15 (R): 1.209 -0.205 -1.353 -2.682 -3.205 0.586 RESID 16 (K): 0.008 -0.212 -1.500 -1.399 -1.553 -0.259 RESID 17 (I): 1.325 -1.102 -2.663 -1.403 -2.995 0.057 RESID 18 (G): -0.508 ----- -2.498 -2.775 ----- 0.276 RESID 19 (T): -1.965 -0.278 -2.965 -1.685 -2.528 0.107 RESID 20 (V): 1.855 -0.325 -2.554 -2.284 -2.658 -0.252 RESID 21 (V): 0.162 -0.260 -2.669 -3.684 -2.035 -0.137 RESID 22 (R): -2.867 -0.128 -2.603 -2.877 -2.846 0.015 RESID 23 (V): -2.562 0.015 -3.697 -3.333 -2.580 -0.661 RESID 24 (L): 0.452 0.036 -3.944 -3.160 -0.835 0.952 RESID 25 (P): ----- 0.180 -1.413 -1.452 -2.963 ----- RESID 26 (S): -2.222 0.042 -3.095 -2.748 -3.424 -0.243 RESID 27 (S): -1.487 -0.118 -2.360 -1.674 -1.424 0.650 RESID 28 (L): 3.184 -0.025 -2.295 -1.428 -3.491 -0.147 RESID 29 (E): -3.516 0.031 -3.201 -3.028 -2.367 0.306 RESID 30 (I): 3.572 0.054 -2.699 -0.851 -1.729 -0.142 RESID 31 (F): -0.801 -0.114 -3.190 0.876 -1.774 0.797 RESID 32 (E): -2.768 -1.404 -3.984 -3.074 -2.388 -0.433 RESID 33 (E): 0.770 -0.073 -2.247 -1.329 -2.763 0.285 RESID 34 (L): -1.338 0.252 -4.334 -2.389 -2.813 0.856 RESID 35 (Y): 2.694 -0.111 -4.244 -0.393 -0.912 -0.007 RESID 36 (K): -3.868 -0.141 -2.225 -1.490 -1.911 1.453 RESID 37 (Y): 0.127 -0.001 -2.005 -2.345 -2.490 0.444 RESID 38 (A): 1.479 -0.587 -3.171 -2.622 -0.764 0.143 RESID 39 (L): -1.424 -0.129 -2.663 -3.541 -1.829 0.377 RESID 40 (N): -1.396 0.007 -4.173 -4.528 -2.347 -0.244 RESID 41 (E): 2.266 -0.126 -3.957 -3.193 -2.104 0.073 RESID 42 (N): -0.643 0.106 -2.304 -4.310 -2.772 0.210 RESID 43 (S): 4.193 -0.220 -0.688 -2.758 -3.200 0.548 RESID 44 (N): -0.284 -0.060 -1.549 -2.416 -3.612 -0.340 RESID 45 (D): -0.300 -0.237 -2.223 -2.296 -3.424 -0.182 RESID 46 (R): -0.064 -0.249 -2.214 -3.283 -4.369 -0.422 RESID 47 (S): 2.712 -0.386 -1.840 -2.556 -3.150 -0.043 RESID 48 (E): 2.020 -0.361 -0.891 -1.590 -4.071 0.380 RESID 49 (H): -0.426 0.059 -0.933 -2.715 -1.833 -0.427 RESID 50 (H): -4.722 -0.017 -2.440 -2.829 -4.225 -0.588 RESID 51 (K): 1.450 -0.096 -1.541 -3.580 -2.229 -0.272 RESID 52 (K): 2.817 -0.163 -2.508 -3.598 -2.641 -0.134 RESID 53 (P): ----- -0.051 -1.955 -2.765 -2.879 ----- RESID 54 (R): 2.809 -0.086 -2.584 -2.469 -3.218 0.250 RESID 55 (I): 2.615 0.527 -3.089 -5.116 -1.463 -0.298 RESID 56 (D): 6.056 -0.055 -1.788 -2.929 -3.706 -0.174 RESID 57 (D): 1.931 -0.229 -1.400 -2.680 -2.792 0.159 RESID 58 (S): -2.102 ----- -2.369 -2.529 -2.993 -0.167 RESID 59 (S): 0.124 ----- -2.025 -1.885 -3.083 0.326 RESID 60 (D): 0.448 -0.405 -2.166 -1.637 -4.125 -0.195 RESID 61 (L): -2.141 -0.218 -1.843 -2.566 -2.981 -0.509 RESID 62 (L): 1.944 0.133 -1.593 -2.599 -2.299 -0.091 RESID 63 (K): 2.206 0.350 -1.393 -3.623 -1.536 -0.241 RESID 64 (T): 1.794 -0.108 -2.956 -2.223 -3.840 0.342 RESID 65 (D): -1.507 ----- -2.365 -3.544 -2.550 -0.236 RESID 66 (E): -2.503 -0.330 -2.135 -2.486 -3.868 -0.258 DATA CS_STAT_INFO N RMS: 2.656 ppm Count: 62 Average Difference: -0.320 +/- 2.658 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 64 Average Difference: 0.159 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 2.612 ppm Count: 66 Average Difference: 2.443 +/- 0.933 ppm DATA CS_STAT_INFO CA RMS: 2.784 ppm Count: 67 Average Difference: 2.608 +/- 0.981 ppm DATA CS_STAT_INFO CB RMS: 2.886 ppm Count: 66 Average Difference: 2.753 +/- 0.871 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 62 Average Difference: -0.044 +/- 0.483 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 0 (M): C 173.346 173.346 174.942 -1.596 RESID 0 (M): CA 52.930 52.930 55.822 -2.892 RESID 0 (M): CB 29.966 29.966 32.588 -2.622 RESID 1 (M): N 121.822 121.822 123.077 -1.255 RESID 1 (M): HA 4.378 4.378 4.653 -0.275 RESID 1 (M): C 173.585 173.585 176.029 -2.444 RESID 1 (M): CA 52.943 52.943 55.647 -2.704 RESID 1 (M): CB 30.112 30.112 33.187 -3.075 RESID 1 (M): H 8.553 8.553 8.408 0.145 RESID 2 (S): N 117.291 117.291 117.244 0.047 RESID 2 (S): HA 4.402 4.402 4.712 -0.310 RESID 2 (S): C 171.427 171.427 173.521 -2.094 RESID 2 (S): CA 55.920 55.920 57.317 -1.397 RESID 2 (S): CB 61.033 61.033 64.936 -3.903 RESID 2 (S): H 8.337 8.337 8.500 -0.163 RESID 3 (K): N 121.932 121.932 123.592 -1.660 RESID 3 (K): HA 4.282 4.282 4.591 -0.309 RESID 3 (K): C 173.822 173.822 175.475 -1.653 RESID 3 (K): CA 53.556 53.556 56.185 -2.629 RESID 3 (K): CB 30.569 30.569 32.467 -1.898 RESID 3 (K): H 8.216 8.216 8.632 -0.416 RESID 4 (L): N 123.131 123.131 121.626 1.505 RESID 4 (L): HA 4.310 4.310 4.657 -0.347 RESID 4 (L): C 176.226 176.226 176.453 -0.227 RESID 4 (L): CA 52.753 52.753 55.649 -2.896 RESID 4 (L): CB 39.626 39.626 41.894 -2.268 RESID 4 (L): H 8.301 8.301 8.593 -0.292 RESID 5 (F): N 122.547 122.547 121.969 0.578 RESID 5 (F): HA 4.313 4.313 4.536 -0.223 RESID 5 (F): CA 56.963 56.963 60.162 -3.199 RESID 5 (F): CB 35.205 35.205 39.285 -4.080 RESID 5 (F): H 8.764 8.764 8.252 0.512 RESID 6 (L): HA 3.079 3.079 4.278 -1.199 RESID 6 (L): C 175.830 175.830 178.564 -2.734 RESID 6 (L): CA 54.075 54.075 57.154 -3.079 RESID 6 (L): CB 38.429 38.429 41.614 -3.185 RESID 7 (D): N 116.164 116.164 118.561 -2.397 RESID 7 (D): HA 4.294 4.294 4.423 -0.129 RESID 7 (D): C 174.240 174.240 176.539 -2.299 RESID 7 (D): CA 53.201 53.201 56.330 -3.129 RESID 7 (D): CB 37.826 37.826 40.618 -2.792 RESID 7 (D): H 7.488 7.488 8.349 -0.861 RESID 8 (E): N 116.711 116.711 118.078 -1.367 RESID 8 (E): HA 4.296 4.296 4.439 -0.143 RESID 8 (E): C 173.322 173.322 175.665 -2.343 RESID 8 (E): CA 53.231 53.231 55.690 -2.459 RESID 8 (E): CB 27.333 27.333 29.084 -1.751 RESID 8 (E): H 7.496 7.496 8.429 -0.933 RESID 9 (L): N 117.751 117.751 120.059 -2.308 RESID 9 (L): HA 4.313 4.313 4.735 -0.422 RESID 9 (L): C 171.541 171.541 174.347 -2.806 RESID 9 (L): CA 49.264 49.264 51.692 -2.428 RESID 9 (L): CB 38.581 38.581 43.730 -5.149 RESID 9 (L): H 6.803 6.803 7.504 -0.701 RESID 10 (P): HA 4.311 4.311 4.441 -0.130 RESID 10 (P): C 174.746 174.746 177.220 -2.474 RESID 10 (P): CA 60.083 60.083 62.898 -2.816 RESID 10 (P): CB 29.131 29.131 32.370 -3.239 RESID 11 (E): N 125.693 125.693 118.503 7.190 RESID 11 (E): HA 3.854 3.854 4.112 -0.258 RESID 11 (E): C 175.180 175.180 178.624 -3.444 RESID 11 (E): CA 57.035 57.035 59.135 -2.100 RESID 11 (E): CB 26.761 26.761 29.498 -2.737 RESID 11 (E): H 8.777 8.777 8.616 0.161 RESID 12 (S): N 111.734 111.734 114.968 -3.234 RESID 12 (S): HA 3.884 3.884 4.354 -0.470 RESID 12 (S): C 173.687 173.687 176.369 -2.682 RESID 12 (S): CA 58.230 58.230 60.270 -2.040 RESID 12 (S): CB 58.977 58.977 62.986 -4.009 RESID 12 (S): H 8.563 8.563 8.189 0.374 RESID 13 (L): N 122.925 122.925 121.737 1.188 RESID 13 (L): HA 4.081 4.081 4.143 -0.062 RESID 13 (L): C 175.385 175.385 178.873 -3.488 RESID 13 (L): CA 54.057 54.057 57.837 -3.780 RESID 13 (L): CB 39.498 39.498 40.867 -1.369 RESID 13 (L): H 6.828 6.828 8.137 -1.309 RESID 14 (S): N 114.839 114.839 113.735 1.104 RESID 14 (S): HA 3.585 3.585 4.109 -0.524 RESID 14 (S): C 175.435 175.435 176.341 -0.906 RESID 14 (S): CA 58.835 58.835 61.726 -2.891 RESID 14 (S): CB 59.345 59.345 63.024 -3.679 RESID 14 (S): H 8.266 8.266 7.829 0.437 RESID 15 (R): N 121.474 121.474 119.772 1.702 RESID 15 (R): HA 3.897 3.897 4.134 -0.237 RESID 15 (R): C 176.749 176.749 179.079 -2.330 RESID 15 (R): CA 56.827 56.827 59.214 -2.387 RESID 15 (R): CB 27.154 27.154 30.414 -3.260 RESID 15 (R): H 8.385 8.385 7.274 1.111 RESID 16 (K): N 119.494 119.494 120.491 -0.997 RESID 16 (K): HA 3.947 3.947 4.141 -0.194 RESID 16 (K): C 177.319 177.319 179.312 -1.993 RESID 16 (K): CA 57.412 57.412 59.341 -1.929 RESID 16 (K): CB 30.432 30.432 32.477 -2.045 RESID 16 (K): H 7.269 7.269 7.657 -0.388 RESID 17 (I): N 120.972 120.972 119.156 1.816 RESID 17 (I): HA 2.813 2.813 3.894 -1.081 RESID 17 (I): C 175.324 175.324 177.607 -2.283 RESID 17 (I): CA 63.012 63.012 64.951 -1.939 RESID 17 (I): CB 34.710 34.710 37.971 -3.261 RESID 17 (I): H 7.993 7.993 8.904 -0.911 RESID 18 (G): N 106.894 106.894 106.809 0.085 RESID 18 (G): C 173.161 173.161 175.697 -2.536 RESID 18 (G): CA 44.450 44.450 47.361 -2.911 RESID 18 (G): H 8.259 8.259 8.060 0.199 RESID 19 (T): N 113.696 113.696 115.564 -1.868 RESID 19 (T): HA 3.946 3.946 4.204 -0.258 RESID 19 (T): C 173.081 173.081 175.852 -2.771 RESID 19 (T): CA 62.984 62.984 64.465 -1.481 RESID 19 (T): CB 66.403 66.403 68.977 -2.574 RESID 19 (T): H 7.502 7.502 7.433 0.069 RESID 20 (V): N 123.120 123.120 120.676 2.444 RESID 20 (V): HA 3.649 3.649 3.959 -0.310 RESID 20 (V): C 174.858 174.858 177.445 -2.587 RESID 20 (V): CA 62.761 62.761 64.732 -1.971 RESID 20 (V): CB 29.222 29.222 32.316 -3.094 RESID 20 (V): H 7.168 7.168 7.373 -0.205 RESID 21 (V): N 119.729 119.729 120.051 -0.322 RESID 21 (V): HA 3.541 3.541 3.684 -0.143 RESID 21 (V): C 174.410 174.410 176.932 -2.522 RESID 21 (V): CA 61.966 61.966 66.322 -4.356 RESID 21 (V): CB 29.360 29.360 31.501 -2.141 RESID 21 (V): H 8.129 8.129 8.513 -0.384 RESID 22 (R): N 116.239 116.239 118.670 -2.431 RESID 22 (R): HA 3.952 3.952 4.024 -0.072 RESID 22 (R): C 174.899 174.899 177.616 -2.717 RESID 22 (R): CA 56.097 56.097 58.871 -2.774 RESID 22 (R): CB 27.473 27.473 30.227 -2.755 RESID 22 (R): H 7.633 7.633 7.771 -0.138 RESID 23 (V): N 115.006 115.006 117.675 -2.669 RESID 23 (V): HA 3.995 3.995 3.962 0.033 RESID 23 (V): C 173.187 173.187 176.768 -3.581 RESID 23 (V): CA 61.107 61.107 64.691 -3.584 RESID 23 (V): CB 29.977 29.977 32.742 -2.765 RESID 23 (V): H 6.886 6.886 7.742 -0.856 RESID 24 (L): N 120.940 120.940 120.020 0.920 RESID 24 (L): HA 4.930 4.930 4.809 0.121 RESID 24 (L): C 171.363 171.363 175.120 -3.757 RESID 24 (L): CA 48.752 48.752 51.936 -3.184 RESID 24 (L): CB 40.669 40.669 42.806 -2.138 RESID 24 (L): H 8.338 8.338 7.360 0.978 RESID 25 (P): HA 4.767 4.767 4.480 0.287 RESID 25 (P): C 176.742 176.742 177.495 -0.753 RESID 25 (P): CA 63.453 63.453 64.672 -1.220 RESID 25 (P): CB 29.004 29.004 31.987 -2.983 RESID 26 (S): N 111.726 111.726 113.179 -1.453 RESID 26 (S): HA 4.422 4.422 4.564 -0.142 RESID 26 (S): C 172.811 172.811 176.525 -3.714 RESID 26 (S): CA 57.331 57.331 59.041 -1.710 RESID 26 (S): CB 59.552 59.552 62.668 -3.116 RESID 26 (S): H 8.279 8.279 8.435 -0.156 RESID 27 (S): N 116.503 116.503 118.005 -1.502 RESID 27 (S): HA 4.103 4.103 4.071 0.032 RESID 27 (S): C 174.324 174.324 176.230 -1.906 RESID 27 (S): CA 58.661 58.661 60.960 -2.299 RESID 27 (S): CB 61.593 61.593 62.828 -1.235 RESID 27 (S): H 8.642 8.642 8.244 0.398 RESID 28 (L): N 126.322 126.322 119.126 7.196 RESID 28 (L): HA 4.281 4.281 4.294 -0.013 RESID 28 (L): C 175.385 175.385 178.081 -2.696 RESID 28 (L): CA 56.992 56.992 57.800 -0.808 RESID 28 (L): CB 38.241 38.241 40.975 -2.734 RESID 28 (L): H 7.634 7.634 7.528 0.106 RESID 29 (E): N 114.812 114.812 119.575 -4.763 RESID 29 (E): HA 4.230 4.230 3.858 0.372 RESID 29 (E): C 175.711 175.711 178.908 -3.197 RESID 29 (E): CA 56.205 56.205 59.267 -3.062 RESID 29 (E): CB 26.903 26.903 29.147 -2.244 RESID 29 (E): H 8.283 8.283 7.633 0.650 RESID 30 (I): N 121.972 121.972 119.010 2.962 RESID 30 (I): HA 3.773 3.773 3.732 0.041 RESID 30 (I): C 175.177 175.177 177.578 -2.401 RESID 30 (I): CA 62.116 62.116 64.376 -2.260 RESID 30 (I): CB 35.018 35.018 37.522 -2.504 RESID 30 (I): H 7.477 7.477 7.420 0.057 RESID 31 (F): N 117.727 117.727 118.584 -0.857 RESID 31 (F): HA 4.208 4.208 4.417 -0.208 RESID 31 (F): C 174.731 174.731 178.015 -3.284 RESID 31 (F): CA 61.035 61.035 59.402 1.633 RESID 31 (F): CB 36.224 36.224 38.217 -1.993 RESID 31 (F): H 8.137 8.137 7.262 0.875 RESID 32 (E): N 118.271 118.271 121.404 -3.133 RESID 32 (E): HA 2.721 2.721 4.461 -1.740 RESID 32 (E): C 174.785 174.785 178.678 -3.893 RESID 32 (E): CA 57.304 57.304 60.914 -3.610 RESID 32 (E): CB 26.997 26.997 29.506 -2.509 RESID 32 (E): H 8.249 8.249 8.716 -0.467 RESID 33 (E): N 119.678 119.678 120.070 -0.392 RESID 33 (E): HA 3.887 3.887 4.123 -0.236 RESID 33 (E): C 176.760 176.760 179.130 -2.370 RESID 33 (E): CA 57.241 57.241 59.666 -2.425 RESID 33 (E): CB 26.806 26.806 29.443 -2.637 RESID 33 (E): H 7.971 7.971 7.716 0.255 RESID 34 (L): N 120.144 120.144 120.613 -0.469 RESID 34 (L): HA 4.280 4.280 4.162 0.118 RESID 34 (L): C 174.327 174.327 178.680 -4.353 RESID 34 (L): CA 55.502 55.502 58.274 -2.772 RESID 34 (L): CB 39.354 39.354 41.132 -1.778 RESID 34 (L): H 8.278 8.278 7.495 0.783 RESID 35 (Y): N 119.703 119.703 121.368 -1.665 RESID 35 (Y): HA 4.070 4.070 4.122 -0.052 RESID 35 (Y): C 173.298 173.298 177.953 -4.655 RESID 35 (Y): CA 59.098 59.098 60.969 -1.871 RESID 35 (Y): CB 36.534 36.534 38.089 -1.555 RESID 35 (Y): H 8.417 8.417 8.855 -0.438 RESID 36 (K): N 115.392 115.392 118.740 -3.348 RESID 36 (K): HA 3.621 3.621 3.630 -0.009 RESID 36 (K): C 176.456 176.456 178.537 -2.081 RESID 36 (K): CA 57.011 57.011 58.256 -1.245 RESID 36 (K): CB 29.694 29.694 32.487 -2.793 RESID 36 (K): H 8.441 8.441 8.291 0.150 RESID 37 (Y): N 120.325 120.325 120.658 -0.333 RESID 37 (Y): HA 4.078 4.078 4.051 0.027 RESID 37 (Y): C 175.043 175.043 177.148 -2.105 RESID 37 (Y): CA 58.971 58.971 61.609 -2.639 RESID 37 (Y): CB 35.875 35.875 38.534 -2.659 RESID 37 (Y): H 8.344 8.344 8.306 0.038 RESID 38 (A): N 121.802 121.802 120.410 1.392 RESID 38 (A): HA 3.746 3.746 4.306 -0.560 RESID 38 (A): C 175.962 175.962 179.810 -3.848 RESID 38 (A): CA 51.780 51.780 54.230 -2.450 RESID 38 (A): CB 17.381 17.381 18.471 -1.090 RESID 38 (A): H 8.291 8.291 8.054 0.237 RESID 39 (L): N 116.563 116.563 118.232 -1.669 RESID 39 (L): HA 3.820 3.820 4.017 -0.197 RESID 39 (L): C 176.020 176.020 178.029 -2.009 RESID 39 (L): CA 54.011 54.011 56.882 -2.871 RESID 39 (L): CB 39.796 39.796 41.868 -2.072 RESID 39 (L): H 7.865 7.865 7.616 0.249 RESID 40 (N): N 115.561 115.561 117.401 -1.840 RESID 40 (N): HA 4.436 4.436 4.392 0.044 RESID 40 (N): C 173.390 173.390 176.459 -3.069 RESID 40 (N): CA 51.492 51.492 55.615 -4.123 RESID 40 (N): CB 36.401 36.401 38.272 -1.871 RESID 40 (N): H 7.467 7.467 7.631 -0.164 RESID 41 (E): N 120.609 120.609 118.731 1.878 RESID 41 (E): HA 3.986 3.986 4.001 -0.015 RESID 41 (E): C 174.161 174.161 177.562 -3.401 RESID 41 (E): CA 54.775 54.775 58.784 -4.009 RESID 41 (E): CB 27.094 27.094 29.512 -2.418 RESID 41 (E): H 7.817 7.817 7.716 0.101 RESID 42 (N): N 118.453 118.453 115.111 3.342 RESID 42 (N): HA 4.618 4.618 4.648 -0.030 RESID 42 (N): C 172.912 172.912 175.328 -2.416 RESID 42 (N): CA 50.988 50.988 53.980 -2.992 RESID 42 (N): CB 36.267 36.267 39.469 -3.202 RESID 42 (N): H 8.087 8.087 7.441 0.646 RESID 43 (S): N 115.581 115.581 114.937 0.644 RESID 43 (S): HA 4.292 4.292 4.159 0.133 RESID 43 (S): C 172.136 172.136 173.041 -0.905 RESID 43 (S): CA 56.202 56.202 58.833 -2.631 RESID 43 (S): CB 60.909 60.909 63.275 -2.366 RESID 43 (S): H 8.062 8.062 7.731 0.331 RESID 44 (N): N 120.517 120.517 121.311 -0.794 RESID 44 (N): HA 4.617 4.617 4.745 -0.128 RESID 44 (N): C 172.545 172.545 174.684 -2.139 RESID 44 (N): CA 51.174 51.174 53.190 -2.016 RESID 44 (N): CB 36.208 36.208 39.333 -3.125 RESID 44 (N): H 8.329 8.329 8.296 0.033 RESID 45 (D): N 120.294 120.294 122.290 -1.996 RESID 45 (D): HA 4.500 4.500 4.725 -0.225 RESID 45 (D): C 173.835 173.835 176.002 -2.167 RESID 45 (D): CA 52.030 52.030 53.649 -1.619 RESID 45 (D): CB 38.326 38.326 41.692 -3.366 RESID 45 (D): H 8.220 8.220 8.504 -0.284 RESID 46 (R): N 121.139 121.139 122.342 -1.203 RESID 46 (R): HA 4.274 4.274 4.164 0.110 RESID 46 (R): C 174.032 174.032 174.833 -0.801 RESID 46 (R): CA 53.425 53.425 56.851 -3.426 RESID 46 (R): CB 27.615 27.615 30.082 -2.467 RESID 46 (R): H 8.180 8.180 8.821 -0.641 RESID 47 (S): N 116.289 116.289 114.606 1.683 RESID 47 (S): HA 4.269 4.269 4.388 -0.119 RESID 47 (S): C 172.337 172.337 174.305 -1.968 RESID 47 (S): CA 56.379 56.379 58.465 -2.086 RESID 47 (S): CB 60.970 60.970 63.664 -2.694 RESID 47 (S): H 8.236 8.236 8.580 -0.344 RESID 48 (E): N 122.019 122.019 122.933 -0.914 RESID 48 (E): HA 4.134 4.134 4.576 -0.442 RESID 48 (E): C 174.002 174.002 175.628 -1.626 RESID 48 (E): CA 54.285 54.285 55.492 -1.207 RESID 48 (E): CB 27.192 27.192 29.489 -2.297 RESID 48 (E): H 8.423 8.423 8.548 -0.125 RESID 49 (H): N 119.075 119.075 120.224 -1.149 RESID 49 (H): HA 4.486 4.486 4.422 0.064 RESID 49 (H): C 172.663 172.663 175.286 -2.623 RESID 49 (H): CA 53.775 53.775 56.530 -2.755 RESID 49 (H): CB 27.714 27.714 30.429 -2.715 RESID 49 (H): H 8.117 8.117 8.338 -0.221 RESID 50 (H): N 119.483 119.483 117.459 2.024 RESID 50 (H): HA 4.538 4.538 4.492 0.046 RESID 50 (H): C 172.355 172.355 173.797 -1.442 RESID 50 (H): CA 53.433 53.433 56.404 -2.970 RESID 50 (H): CB 27.694 27.694 28.519 -0.825 RESID 50 (H): H 8.068 8.068 8.672 -0.604 RESID 51 (K): N 122.136 122.136 120.875 1.261 RESID 51 (K): HA 4.215 4.215 4.702 -0.487 RESID 51 (K): C 173.474 173.474 175.776 -2.302 RESID 51 (K): CA 53.445 53.445 55.229 -1.784 RESID 51 (K): CB 30.329 30.329 35.249 -4.920 RESID 51 (K): H 8.121 8.121 8.149 -0.028 RESID 52 (K): N 124.022 124.022 122.182 1.840 RESID 52 (K): HA 4.508 4.508 4.722 -0.214 RESID 52 (K): C 171.685 171.685 174.260 -2.575 RESID 52 (K): CA 51.516 51.516 54.511 -2.995 RESID 52 (K): CB 29.818 29.818 32.356 -2.538 RESID 52 (K): H 8.262 8.262 8.277 -0.015 RESID 53 (P): HA 4.340 4.340 4.437 -0.097 RESID 53 (P): C 173.830 173.830 176.144 -2.314 RESID 53 (P): CA 60.496 60.496 62.742 -2.246 RESID 53 (P): CB 29.444 29.444 32.351 -2.907 RESID 54 (R): N 121.870 121.870 121.967 -0.097 RESID 54 (R): HA 4.279 4.279 4.210 0.069 RESID 54 (R): C 173.560 173.560 175.452 -1.892 RESID 54 (R): CA 53.172 53.172 56.175 -3.003 RESID 54 (R): CB 28.273 28.273 30.756 -2.483 RESID 54 (R): H 8.396 8.396 8.290 0.106 RESID 55 (I): N 122.683 122.683 121.399 1.284 RESID 55 (I): HA 4.117 4.117 4.277 -0.160 RESID 55 (I): C 173.034 173.034 174.938 -1.904 RESID 55 (I): CA 58.378 58.378 59.573 -1.195 RESID 55 (I): CB 36.113 36.113 41.672 -5.559 RESID 55 (I): H 8.258 8.258 8.266 -0.008 RESID 56 (D): N 123.975 123.975 125.642 -1.667 RESID 56 (D): HA 4.581 4.581 4.560 0.021 RESID 56 (D): C 172.780 172.780 175.412 -2.632 RESID 56 (D): CA 51.525 51.525 54.703 -3.178 RESID 56 (D): CB 38.460 38.460 40.656 -2.196 RESID 56 (D): H 8.364 8.364 8.588 -0.224 RESID 57 (D): N 121.471 121.471 123.439 -1.968 RESID 57 (D): HA 4.563 4.563 4.771 -0.208 RESID 57 (D): C 173.851 173.851 175.331 -1.480 RESID 57 (D): CA 51.586 51.586 53.883 -2.297 RESID 57 (D): CB 38.468 38.468 44.012 -5.544 RESID 57 (D): H 8.393 8.393 8.135 0.258 RESID 58 (S): N 116.207 116.207 116.506 -0.299 RESID 58 (S): C 172.389 172.389 173.988 -1.599 RESID 58 (S): CA 56.129 56.129 58.362 -2.233 RESID 58 (S): CB 60.945 60.945 63.802 -2.857 RESID 58 (S): H 8.331 8.331 8.381 -0.050 RESID 59 (S): N 117.805 117.805 116.370 1.435 RESID 59 (S): C 171.778 171.778 173.875 -2.097 RESID 59 (S): CA 56.290 56.290 58.327 -2.037 RESID 59 (S): CB 60.930 60.930 63.708 -2.778 RESID 59 (S): H 8.334 8.334 7.938 0.396 RESID 60 (D): N 122.124 122.124 120.702 1.422 RESID 60 (D): HA 4.512 4.512 4.719 -0.207 RESID 60 (D): C 173.550 173.550 175.489 -1.939 RESID 60 (D): CA 51.916 51.916 54.912 -2.996 RESID 60 (D): CB 38.264 38.264 41.544 -3.280 RESID 60 (D): H 8.278 8.278 8.227 0.051 RESID 61 (L): N 121.450 121.450 120.073 1.377 RESID 61 (L): HA 4.223 4.223 4.716 -0.493 RESID 61 (L): C 174.603 174.603 174.985 -0.382 RESID 61 (L): CA 52.640 52.640 54.431 -1.791 RESID 61 (L): CB 39.502 39.502 44.847 -5.345 RESID 61 (L): H 7.931 7.931 7.747 0.184 RESID 62 (L): N 122.042 122.042 116.584 5.458 RESID 62 (L): HA 4.273 4.273 4.837 -0.564 RESID 62 (L): C 174.372 174.372 176.401 -2.029 RESID 62 (L): CA 52.339 52.339 54.730 -2.392 RESID 62 (L): CB 39.426 39.426 42.090 -2.664 RESID 62 (L): H 8.023 8.023 8.111 -0.088 RESID 63 (K): N 122.782 122.782 120.617 2.165 RESID 63 (K): HA 4.349 4.349 4.690 -0.341 RESID 63 (K): C 173.936 173.936 176.935 -2.999 RESID 63 (K): CA 53.305 53.305 57.514 -4.208 RESID 63 (K): CB 30.305 30.305 32.937 -2.632 RESID 63 (K): H 8.145 8.145 8.669 -0.524 RESID 64 (T): N 115.478 115.478 114.586 0.892 RESID 64 (T): HA 4.298 4.298 4.567 -0.269 RESID 64 (T): C 171.473 171.473 173.726 -2.253 RESID 64 (T): CA 58.943 58.943 61.318 -2.375 RESID 64 (T): CB 67.038 67.038 70.042 -3.004 RESID 64 (T): H 8.196 8.196 7.630 0.566 RESID 65 (D): N 122.013 122.013 122.007 0.006 RESID 65 (D): C 173.191 173.191 175.985 -2.794 RESID 65 (D): CA 51.628 51.628 54.311 -2.683 RESID 65 (D): CB 38.495 38.495 41.860 -3.365 RESID 65 (D): H 8.307 8.307 8.166 0.141 RESID 66 (E): N 121.260 121.260 119.364 1.896 RESID 66 (E): HA 4.235 4.235 4.388 -0.153 RESID 66 (E): C 172.706 172.706 175.481 -2.775 RESID 66 (E): CA 53.881 53.881 56.420 -2.539 RESID 66 (E): CB 27.731 27.731 29.703 -1.972 RESID 66 (E): H 8.216 8.216 8.542 -0.326 N HA C CA CB H RESID 1 (M): -1.255 -0.275 -2.444 -2.704 -3.075 0.145 RESID 2 (S): 0.047 -0.310 -2.094 -1.397 -3.903 -0.163 RESID 3 (K): -1.660 -0.309 -1.653 -2.629 -1.898 -0.416 RESID 4 (L): 1.505 -0.347 -0.227 -2.896 -2.268 -0.292 RESID 5 (F): 0.578 -0.223 ----- -3.199 -4.080 0.512 RESID 6 (L): ----- -1.199 -2.734 -3.079 -3.185 ----- RESID 7 (D): -2.397 -0.129 -2.299 -3.129 -2.792 -0.861 RESID 8 (E): -1.367 -0.143 -2.343 -2.459 -1.751 -0.933 RESID 9 (L): -2.308 -0.422 -2.806 -2.428 -5.149 -0.701 RESID 10 (P): ----- -0.130 -2.474 -2.816 -3.239 ----- RESID 11 (E): 7.190 -0.258 -3.444 -2.100 -2.737 0.161 RESID 12 (S): -3.234 -0.470 -2.682 -2.040 -4.009 0.374 RESID 13 (L): 1.188 -0.062 -3.488 -3.780 -1.369 -1.309 RESID 14 (S): 1.104 -0.524 -0.906 -2.891 -3.679 0.437 RESID 15 (R): 1.702 -0.237 -2.330 -2.387 -3.260 1.111 RESID 16 (K): -0.997 -0.194 -1.993 -1.929 -2.045 -0.388 RESID 17 (I): 1.816 -1.081 -2.283 -1.939 -3.261 -0.911 RESID 18 (G): 0.085 ----- -2.536 -2.911 ----- 0.199 RESID 19 (T): -1.868 -0.258 -2.771 -1.481 -2.574 0.069 RESID 20 (V): 2.444 -0.310 -2.587 -1.971 -3.094 -0.205 RESID 21 (V): -0.322 -0.143 -2.522 -4.356 -2.141 -0.384 RESID 22 (R): -2.431 -0.072 -2.717 -2.774 -2.755 -0.138 RESID 23 (V): -2.669 0.033 -3.581 -3.584 -2.765 -0.856 RESID 24 (L): 0.920 0.121 -3.757 -3.184 -2.138 0.978 RESID 25 (P): ----- 0.287 -0.753 -1.220 -2.983 ----- RESID 26 (S): -1.453 -0.142 -3.714 -1.710 -3.116 -0.156 RESID 27 (S): -1.502 0.032 -1.906 -2.299 -1.235 0.398 RESID 28 (L): 7.196 -0.013 -2.696 -0.808 -2.734 0.106 RESID 29 (E): -4.763 0.372 -3.197 -3.062 -2.244 0.650 RESID 30 (I): 2.962 0.041 -2.401 -2.260 -2.504 0.057 RESID 31 (F): -0.857 -0.208 -3.284 1.633 -1.993 0.875 RESID 32 (E): -3.133 -1.740 -3.893 -3.610 -2.509 -0.467 RESID 33 (E): -0.392 -0.236 -2.370 -2.425 -2.637 0.255 RESID 34 (L): -0.469 0.118 -4.353 -2.772 -1.778 0.783 RESID 35 (Y): -1.665 -0.052 -4.655 -1.871 -1.555 -0.438 RESID 36 (K): -3.348 -0.009 -2.081 -1.245 -2.793 0.150 RESID 37 (Y): -0.333 0.027 -2.105 -2.639 -2.659 0.038 RESID 38 (A): 1.392 -0.560 -3.848 -2.450 -1.090 0.237 RESID 39 (L): -1.669 -0.197 -2.009 -2.871 -2.072 0.249 RESID 40 (N): -1.840 0.044 -3.069 -4.123 -1.871 -0.164 RESID 41 (E): 1.878 -0.015 -3.401 -4.009 -2.418 0.101 RESID 42 (N): 3.342 -0.030 -2.416 -2.992 -3.202 0.646 RESID 43 (S): 0.644 0.133 -0.905 -2.631 -2.366 0.331 RESID 44 (N): -0.794 -0.128 -2.139 -2.016 -3.125 0.033 RESID 45 (D): -1.996 -0.225 -2.167 -1.619 -3.366 -0.284 RESID 46 (R): -1.203 0.110 -0.801 -3.426 -2.467 -0.641 RESID 47 (S): 1.683 -0.119 -1.968 -2.086 -2.694 -0.344 RESID 48 (E): -0.914 -0.442 -1.626 -1.207 -2.297 -0.125 RESID 49 (H): -1.149 0.064 -2.623 -2.755 -2.715 -0.221 RESID 50 (H): 2.024 0.046 -1.442 -2.970 -0.825 -0.604 RESID 51 (K): 1.261 -0.487 -2.302 -1.784 -4.920 -0.028 RESID 52 (K): 1.840 -0.214 -2.575 -2.995 -2.538 -0.015 RESID 53 (P): ----- -0.097 -2.314 -2.246 -2.907 ----- RESID 54 (R): -0.097 0.069 -1.892 -3.003 -2.483 0.106 RESID 55 (I): 1.284 -0.160 -1.904 -1.195 -5.559 -0.008 RESID 56 (D): -1.667 0.021 -2.632 -3.178 -2.196 -0.224 RESID 57 (D): -1.968 -0.208 -1.480 -2.297 -5.544 0.258 RESID 58 (S): -0.299 ----- -1.599 -2.233 -2.857 -0.050 RESID 59 (S): 1.435 ----- -2.097 -2.037 -2.778 0.396 RESID 60 (D): 1.422 -0.207 -1.939 -2.996 -3.280 0.051 RESID 61 (L): 1.377 -0.493 -0.382 -1.791 -5.345 0.184 RESID 62 (L): 5.458 -0.564 -2.029 -2.392 -2.664 -0.088 RESID 63 (K): 2.165 -0.341 -2.999 -4.208 -2.632 -0.524 RESID 64 (T): 0.892 -0.269 -2.253 -2.375 -3.004 0.566 RESID 65 (D): 0.006 ----- -2.794 -2.683 -3.365 0.141 RESID 66 (E): 1.896 -0.153 -2.775 -2.539 -1.972 -0.326 DATA CS_STAT_INFO N RMS: 2.288 ppm Count: 62 Average Difference: -0.108 +/- 2.304 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 64 Average Difference: 0.204 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 2.547 ppm Count: 66 Average Difference: 2.395 +/- 0.875 ppm DATA CS_STAT_INFO CA RMS: 2.643 ppm Count: 67 Average Difference: 2.483 +/- 0.912 ppm DATA CS_STAT_INFO CB RMS: 2.965 ppm Count: 66 Average Difference: 2.804 +/- 0.970 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 62 Average Difference: 0.027 +/- 0.481 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 0 (M): C 173.346 173.346 174.787 -1.441 RESID 0 (M): CA 52.930 52.930 55.719 -2.789 RESID 0 (M): CB 29.966 29.966 34.512 -4.546 RESID 1 (M): N 121.822 121.822 122.900 -1.078 RESID 1 (M): HA 4.378 4.378 4.794 -0.416 RESID 1 (M): C 173.585 173.585 175.568 -1.983 RESID 1 (M): CA 52.943 52.943 55.634 -2.691 RESID 1 (M): CB 30.112 30.112 32.567 -2.455 RESID 1 (M): H 8.553 8.553 8.508 0.045 RESID 2 (S): N 117.291 117.291 117.716 -0.425 RESID 2 (S): HA 4.402 4.402 4.637 -0.235 RESID 2 (S): C 171.427 171.427 173.805 -2.378 RESID 2 (S): CA 55.920 55.920 58.352 -2.432 RESID 2 (S): CB 61.033 61.033 63.344 -2.312 RESID 2 (S): H 8.337 8.337 8.010 0.327 RESID 3 (K): N 121.932 121.932 121.613 0.319 RESID 3 (K): HA 4.282 4.282 4.002 0.280 RESID 3 (K): C 173.822 173.822 175.635 -1.813 RESID 3 (K): CA 53.556 53.556 55.214 -1.657 RESID 3 (K): CB 30.569 30.569 31.625 -1.056 RESID 3 (K): H 8.216 8.216 8.000 0.216 RESID 4 (L): N 123.131 123.131 122.214 0.917 RESID 4 (L): HA 4.310 4.310 4.386 -0.076 RESID 4 (L): C 176.226 176.226 177.230 -1.004 RESID 4 (L): CA 52.753 52.753 55.668 -2.915 RESID 4 (L): CB 39.626 39.626 43.709 -4.082 RESID 4 (L): H 8.301 8.301 8.133 0.168 RESID 5 (F): N 122.547 122.547 116.674 5.873 RESID 5 (F): HA 4.313 4.313 4.819 -0.506 RESID 5 (F): CA 56.963 56.963 56.457 0.506 RESID 5 (F): CB 35.205 35.205 36.456 -1.250 RESID 5 (F): H 8.764 8.764 7.617 1.147 RESID 6 (L): HA 3.079 3.079 4.396 -1.317 RESID 6 (L): C 175.830 175.830 176.303 -0.473 RESID 6 (L): CA 54.075 54.075 55.517 -1.442 RESID 6 (L): CB 38.429 38.429 43.566 -5.137 RESID 7 (D): N 116.164 116.164 117.609 -1.445 RESID 7 (D): HA 4.294 4.294 4.452 -0.158 RESID 7 (D): C 174.240 174.240 177.486 -3.246 RESID 7 (D): CA 53.201 53.201 56.197 -2.996 RESID 7 (D): CB 37.826 37.826 40.766 -2.940 RESID 7 (D): H 7.488 7.488 8.431 -0.943 RESID 8 (E): N 116.711 116.711 117.597 -0.886 RESID 8 (E): HA 4.296 4.296 4.147 0.149 RESID 8 (E): C 173.322 173.322 177.145 -3.823 RESID 8 (E): CA 53.231 53.231 57.658 -4.427 RESID 8 (E): CB 27.333 27.333 30.218 -2.885 RESID 8 (E): H 7.496 7.496 8.148 -0.652 RESID 9 (L): N 117.751 117.751 115.267 2.484 RESID 9 (L): HA 4.313 4.313 4.757 -0.444 RESID 9 (L): C 171.541 171.541 174.984 -3.443 RESID 9 (L): CA 49.264 49.264 52.300 -3.036 RESID 9 (L): CB 38.581 38.581 40.846 -2.265 RESID 9 (L): H 6.803 6.803 7.285 -0.482 RESID 10 (P): HA 4.311 4.311 4.319 -0.008 RESID 10 (P): C 174.746 174.746 177.504 -2.758 RESID 10 (P): CA 60.083 60.083 63.156 -3.073 RESID 10 (P): CB 29.131 29.131 32.542 -3.411 RESID 11 (E): N 125.693 125.693 121.390 4.303 RESID 11 (E): HA 3.854 3.854 4.010 -0.156 RESID 11 (E): C 175.180 175.180 178.938 -3.758 RESID 11 (E): CA 57.035 57.035 60.016 -2.981 RESID 11 (E): CB 26.761 26.761 29.526 -2.765 RESID 11 (E): H 8.777 8.777 8.763 0.014 RESID 12 (S): N 111.734 111.734 115.052 -3.318 RESID 12 (S): HA 3.884 3.884 4.254 -0.370 RESID 12 (S): C 173.687 173.687 176.540 -2.853 RESID 12 (S): CA 58.230 58.230 61.072 -2.842 RESID 12 (S): CB 58.977 58.977 62.872 -3.895 RESID 12 (S): H 8.563 8.563 8.365 0.198 RESID 13 (L): N 122.925 122.925 120.268 2.657 RESID 13 (L): HA 4.081 4.081 4.162 -0.081 RESID 13 (L): C 175.385 175.385 178.277 -2.892 RESID 13 (L): CA 54.057 54.057 56.639 -2.582 RESID 13 (L): CB 39.498 39.498 42.009 -2.511 RESID 13 (L): H 6.828 6.828 7.966 -1.138 RESID 14 (S): N 114.839 114.839 115.761 -0.922 RESID 14 (S): HA 3.585 3.585 4.055 -0.470 RESID 14 (S): C 175.435 175.435 176.111 -0.676 RESID 14 (S): CA 58.835 58.835 63.017 -4.182 RESID 14 (S): CB 59.345 59.345 62.978 -3.634 RESID 14 (S): H 8.266 8.266 7.756 0.510 RESID 15 (R): N 121.474 121.474 120.173 1.301 RESID 15 (R): HA 3.897 3.897 4.016 -0.119 RESID 15 (R): C 176.749 176.749 178.288 -1.539 RESID 15 (R): CA 56.827 56.827 59.129 -2.301 RESID 15 (R): CB 27.154 27.154 29.664 -2.510 RESID 15 (R): H 8.385 8.385 7.983 0.402 RESID 16 (K): N 119.494 119.494 119.440 0.054 RESID 16 (K): HA 3.947 3.947 4.152 -0.205 RESID 16 (K): C 177.319 177.319 179.002 -1.683 RESID 16 (K): CA 57.412 57.412 59.017 -1.605 RESID 16 (K): CB 30.432 30.432 32.422 -1.990 RESID 16 (K): H 7.269 7.269 7.589 -0.320 RESID 17 (I): N 120.972 120.972 119.490 1.482 RESID 17 (I): HA 2.813 2.813 3.876 -1.063 RESID 17 (I): C 175.324 175.324 177.734 -2.410 RESID 17 (I): CA 63.012 63.012 64.416 -1.404 RESID 17 (I): CB 34.710 34.710 38.046 -3.336 RESID 17 (I): H 7.993 7.993 7.270 0.723 RESID 18 (G): N 106.894 106.894 107.524 -0.630 RESID 18 (G): C 173.161 173.161 175.665 -2.504 RESID 18 (G): CA 44.450 44.450 47.665 -3.215 RESID 18 (G): H 8.259 8.259 8.826 -0.567 RESID 19 (T): N 113.696 113.696 115.919 -2.223 RESID 19 (T): HA 3.946 3.946 4.078 -0.132 RESID 19 (T): C 173.081 173.081 176.030 -2.949 RESID 19 (T): CA 62.984 62.984 65.786 -2.802 RESID 19 (T): CB 66.403 66.403 68.966 -2.563 RESID 19 (T): H 7.502 7.502 7.651 -0.149 RESID 20 (V): N 123.120 123.120 119.884 3.236 RESID 20 (V): HA 3.649 3.649 3.970 -0.321 RESID 20 (V): C 174.858 174.858 177.984 -3.126 RESID 20 (V): CA 62.761 62.761 65.266 -2.505 RESID 20 (V): CB 29.222 29.222 31.747 -2.525 RESID 20 (V): H 7.168 7.168 7.325 -0.157 RESID 21 (V): N 119.729 119.729 120.364 -0.635 RESID 21 (V): HA 3.541 3.541 3.818 -0.277 RESID 21 (V): C 174.410 174.410 177.699 -3.289 RESID 21 (V): CA 61.966 61.966 65.318 -3.352 RESID 21 (V): CB 29.360 29.360 30.984 -1.624 RESID 21 (V): H 8.129 8.129 8.669 -0.540 RESID 22 (R): N 116.239 116.239 118.967 -2.728 RESID 22 (R): HA 3.952 3.952 4.079 -0.127 RESID 22 (R): C 174.899 174.899 177.891 -2.992 RESID 22 (R): CA 56.097 56.097 58.648 -2.551 RESID 22 (R): CB 27.473 27.473 30.138 -2.665 RESID 22 (R): H 7.633 7.633 7.732 -0.099 RESID 23 (V): N 115.006 115.006 118.215 -3.209 RESID 23 (V): HA 3.995 3.995 3.968 0.027 RESID 23 (V): C 173.187 173.187 176.357 -3.170 RESID 23 (V): CA 61.107 61.107 64.924 -3.817 RESID 23 (V): CB 29.977 29.977 32.488 -2.511 RESID 23 (V): H 6.886 6.886 7.496 -0.610 RESID 24 (L): N 120.940 120.940 119.895 1.045 RESID 24 (L): HA 4.930 4.930 4.904 0.026 RESID 24 (L): C 171.363 171.363 175.385 -4.022 RESID 24 (L): CA 48.752 48.752 52.446 -3.694 RESID 24 (L): CB 40.669 40.669 42.039 -1.370 RESID 24 (L): H 8.338 8.338 7.505 0.833 RESID 25 (P): HA 4.767 4.767 4.437 0.330 RESID 25 (P): C 176.742 176.742 177.523 -0.781 RESID 25 (P): CA 63.453 63.453 64.746 -1.293 RESID 25 (P): CB 29.004 29.004 31.868 -2.864 RESID 26 (S): N 111.726 111.726 113.329 -1.603 RESID 26 (S): HA 4.422 4.422 4.400 0.022 RESID 26 (S): C 172.811 172.811 175.634 -2.823 RESID 26 (S): CA 57.331 57.331 58.997 -1.666 RESID 26 (S): CB 59.552 59.552 63.147 -3.595 RESID 26 (S): H 8.279 8.279 8.341 -0.062 RESID 27 (S): N 116.503 116.503 118.963 -2.460 RESID 27 (S): HA 4.103 4.103 4.051 0.052 RESID 27 (S): C 174.324 174.324 176.025 -1.701 RESID 27 (S): CA 58.661 58.661 60.729 -2.068 RESID 27 (S): CB 61.593 61.593 63.107 -1.514 RESID 27 (S): H 8.642 8.642 7.953 0.689 RESID 28 (L): N 126.322 126.322 121.496 4.826 RESID 28 (L): HA 4.281 4.281 4.197 0.083 RESID 28 (L): C 175.385 175.385 177.562 -2.177 RESID 28 (L): CA 56.992 56.992 58.062 -1.070 RESID 28 (L): CB 38.241 38.241 41.686 -3.445 RESID 28 (L): H 7.634 7.634 7.606 0.028 RESID 29 (E): N 114.812 114.812 118.211 -3.399 RESID 29 (E): HA 4.230 4.230 3.762 0.468 RESID 29 (E): C 175.711 175.711 178.589 -2.878 RESID 29 (E): CA 56.205 56.205 59.428 -3.223 RESID 29 (E): CB 26.903 26.903 29.407 -2.504 RESID 29 (E): H 8.283 8.283 7.493 0.790 RESID 30 (I): N 121.972 121.972 119.150 2.822 RESID 30 (I): HA 3.773 3.773 3.634 0.139 RESID 30 (I): C 175.177 175.177 177.829 -2.652 RESID 30 (I): CA 62.116 62.116 64.641 -2.525 RESID 30 (I): CB 35.018 35.018 37.927 -2.909 RESID 30 (I): H 7.477 7.477 7.282 0.195 RESID 31 (F): N 117.727 117.727 118.219 -0.492 RESID 31 (F): HA 4.208 4.208 4.196 0.012 RESID 31 (F): C 174.731 174.731 177.864 -3.133 RESID 31 (F): CA 61.035 61.035 59.427 1.608 RESID 31 (F): CB 36.224 36.224 37.597 -1.373 RESID 31 (F): H 8.137 8.137 7.133 1.004 RESID 32 (E): N 118.271 118.271 120.374 -2.103 RESID 32 (E): HA 2.721 2.721 4.350 -1.629 RESID 32 (E): C 174.785 174.785 178.837 -4.052 RESID 32 (E): CA 57.304 57.304 60.349 -3.045 RESID 32 (E): CB 26.997 26.997 29.340 -2.343 RESID 32 (E): H 8.249 8.249 8.662 -0.413 RESID 33 (E): N 119.678 119.678 118.497 1.181 RESID 33 (E): HA 3.887 3.887 3.957 -0.070 RESID 33 (E): C 176.760 176.760 179.103 -2.343 RESID 33 (E): CA 57.241 57.241 58.367 -1.126 RESID 33 (E): CB 26.806 26.806 29.317 -2.511 RESID 33 (E): H 7.971 7.971 7.568 0.403 RESID 34 (L): N 120.144 120.144 121.411 -1.267 RESID 34 (L): HA 4.280 4.280 4.086 0.194 RESID 34 (L): C 174.327 174.327 178.606 -4.279 RESID 34 (L): CA 55.502 55.502 57.826 -2.324 RESID 34 (L): CB 39.354 39.354 42.253 -2.899 RESID 34 (L): H 8.278 8.278 7.543 0.735 RESID 35 (Y): N 119.703 119.703 117.134 2.569 RESID 35 (Y): HA 4.070 4.070 4.167 -0.097 RESID 35 (Y): C 173.298 173.298 177.693 -4.395 RESID 35 (Y): CA 59.098 59.098 60.290 -1.192 RESID 35 (Y): CB 36.534 36.534 37.485 -0.951 RESID 35 (Y): H 8.417 8.417 8.352 0.065 RESID 36 (K): N 115.392 115.392 119.330 -3.938 RESID 36 (K): HA 3.621 3.621 3.847 -0.226 RESID 36 (K): C 176.456 176.456 178.489 -2.033 RESID 36 (K): CA 57.011 57.011 58.528 -1.517 RESID 36 (K): CB 29.694 29.694 31.973 -2.279 RESID 36 (K): H 8.441 8.441 7.069 1.372 RESID 37 (Y): N 120.325 120.325 120.623 -0.298 RESID 37 (Y): HA 4.078 4.078 4.126 -0.048 RESID 37 (Y): C 175.043 175.043 177.670 -2.627 RESID 37 (Y): CA 58.971 58.971 61.288 -2.317 RESID 37 (Y): CB 35.875 35.875 38.676 -2.801 RESID 37 (Y): H 8.344 8.344 7.608 0.736 RESID 38 (A): N 121.802 121.802 121.537 0.265 RESID 38 (A): HA 3.746 3.746 4.090 -0.344 RESID 38 (A): C 175.962 175.962 178.954 -2.992 RESID 38 (A): CA 51.780 51.780 54.471 -2.691 RESID 38 (A): CB 17.381 17.381 18.083 -0.702 RESID 38 (A): H 8.291 8.291 8.018 0.273 RESID 39 (L): N 116.563 116.563 118.005 -1.442 RESID 39 (L): HA 3.820 3.820 4.026 -0.206 RESID 39 (L): C 176.020 176.020 178.043 -2.023 RESID 39 (L): CA 54.011 54.011 57.463 -3.452 RESID 39 (L): CB 39.796 39.796 42.042 -2.247 RESID 39 (L): H 7.865 7.865 7.646 0.219 RESID 40 (N): N 115.561 115.561 116.112 -0.551 RESID 40 (N): HA 4.436 4.436 4.583 -0.147 RESID 40 (N): C 173.390 173.390 177.461 -4.071 RESID 40 (N): CA 51.492 51.492 55.049 -3.557 RESID 40 (N): CB 36.401 36.401 38.283 -1.882 RESID 40 (N): H 7.467 7.467 7.464 0.003 RESID 41 (E): N 120.609 120.609 119.385 1.224 RESID 41 (E): HA 3.986 3.986 3.962 0.024 RESID 41 (E): C 174.161 174.161 177.849 -3.688 RESID 41 (E): CA 54.775 54.775 59.317 -4.542 RESID 41 (E): CB 27.094 27.094 29.372 -2.278 RESID 41 (E): H 7.817 7.817 7.539 0.278 RESID 42 (N): N 118.453 118.453 116.405 2.048 RESID 42 (N): HA 4.618 4.618 4.649 -0.031 RESID 42 (N): C 172.912 172.912 175.877 -2.965 RESID 42 (N): CA 50.988 50.988 54.739 -3.751 RESID 42 (N): CB 36.267 36.267 38.911 -2.644 RESID 42 (N): H 8.087 8.087 7.704 0.383 RESID 43 (S): N 115.581 115.581 114.894 0.687 RESID 43 (S): HA 4.292 4.292 4.549 -0.257 RESID 43 (S): C 172.136 172.136 173.363 -1.227 RESID 43 (S): CA 56.202 56.202 58.406 -2.204 RESID 43 (S): CB 60.909 60.909 62.645 -1.736 RESID 43 (S): H 8.062 8.062 7.322 0.740 RESID 44 (N): N 120.517 120.517 118.079 2.438 RESID 44 (N): HA 4.617 4.617 4.439 0.178 RESID 44 (N): C 172.545 172.545 173.627 -1.082 RESID 44 (N): CA 51.174 51.174 54.878 -3.704 RESID 44 (N): CB 36.208 36.208 38.594 -2.386 RESID 44 (N): H 8.329 8.329 7.878 0.451 RESID 45 (D): N 120.294 120.294 120.559 -0.265 RESID 45 (D): HA 4.500 4.500 4.725 -0.225 RESID 45 (D): C 173.835 173.835 175.900 -2.065 RESID 45 (D): CA 52.030 52.030 54.054 -2.024 RESID 45 (D): CB 38.326 38.326 41.385 -3.059 RESID 45 (D): H 8.220 8.220 8.463 -0.243 RESID 46 (R): N 121.139 121.139 122.775 -1.636 RESID 46 (R): HA 4.274 4.274 4.295 -0.021 RESID 46 (R): C 174.032 174.032 176.003 -1.971 RESID 46 (R): CA 53.425 53.425 56.824 -3.398 RESID 46 (R): CB 27.615 27.615 30.716 -3.101 RESID 46 (R): H 8.180 8.180 8.158 0.022 RESID 47 (S): N 116.289 116.289 119.060 -2.771 RESID 47 (S): HA 4.269 4.269 4.337 -0.068 RESID 47 (S): C 172.337 172.337 173.956 -1.619 RESID 47 (S): CA 56.379 56.379 58.169 -1.790 RESID 47 (S): CB 60.970 60.970 63.857 -2.887 RESID 47 (S): H 8.236 8.236 8.589 -0.353 RESID 48 (E): N 122.019 122.019 120.451 1.568 RESID 48 (E): HA 4.134 4.134 4.232 -0.098 RESID 48 (E): C 174.002 174.002 175.100 -1.098 RESID 48 (E): CA 54.285 54.285 57.006 -2.721 RESID 48 (E): CB 27.192 27.192 29.743 -2.551 RESID 48 (E): H 8.423 8.423 8.433 -0.010 RESID 49 (H): N 119.075 119.075 118.763 0.312 RESID 49 (H): HA 4.486 4.486 4.727 -0.241 RESID 49 (H): C 172.663 172.663 174.696 -2.033 RESID 49 (H): CA 53.775 53.775 55.662 -1.887 RESID 49 (H): CB 27.714 27.714 31.609 -3.895 RESID 49 (H): H 8.117 8.117 8.408 -0.291 RESID 50 (H): N 119.483 119.483 118.364 1.119 RESID 50 (H): HA 4.538 4.538 4.180 0.358 RESID 50 (H): C 172.355 172.355 173.614 -1.259 RESID 50 (H): CA 53.433 53.433 56.451 -3.018 RESID 50 (H): CB 27.694 27.694 29.862 -2.168 RESID 50 (H): H 8.068 8.068 8.473 -0.405 RESID 51 (K): N 122.136 122.136 121.301 0.835 RESID 51 (K): HA 4.215 4.215 4.012 0.203 RESID 51 (K): C 173.474 173.474 174.837 -1.363 RESID 51 (K): CA 53.445 53.445 56.905 -3.460 RESID 51 (K): CB 30.329 30.329 32.615 -2.286 RESID 51 (K): H 8.121 8.121 8.381 -0.260 RESID 52 (K): N 124.022 124.022 123.939 0.083 RESID 52 (K): HA 4.508 4.508 4.605 -0.097 RESID 52 (K): C 171.685 171.685 174.750 -3.065 RESID 52 (K): CA 51.516 51.516 54.675 -3.159 RESID 52 (K): CB 29.818 29.818 33.280 -3.462 RESID 52 (K): H 8.262 8.262 8.339 -0.077 RESID 53 (P): HA 4.340 4.340 4.728 -0.388 RESID 53 (P): C 173.830 173.830 175.593 -1.763 RESID 53 (P): CA 60.496 60.496 62.692 -2.196 RESID 53 (P): CB 29.444 29.444 32.669 -3.225 RESID 54 (R): N 121.870 121.870 119.067 2.803 RESID 54 (R): HA 4.279 4.279 4.561 -0.282 RESID 54 (R): C 173.560 173.560 174.979 -1.419 RESID 54 (R): CA 53.172 53.172 55.577 -2.405 RESID 54 (R): CB 28.273 28.273 32.238 -3.965 RESID 54 (R): H 8.396 8.396 8.314 0.082 RESID 55 (I): N 122.683 122.683 123.526 -0.843 RESID 55 (I): HA 4.117 4.117 4.309 -0.192 RESID 55 (I): C 173.034 173.034 175.807 -2.773 RESID 55 (I): CA 58.378 58.378 60.953 -2.575 RESID 55 (I): CB 36.113 36.113 38.647 -2.534 RESID 55 (I): H 8.258 8.258 8.451 -0.193 RESID 56 (D): N 123.975 123.975 124.257 -0.282 RESID 56 (D): HA 4.581 4.581 4.701 -0.120 RESID 56 (D): C 172.780 172.780 175.032 -2.252 RESID 56 (D): CA 51.525 51.525 54.389 -2.864 RESID 56 (D): CB 38.460 38.460 41.410 -2.950 RESID 56 (D): H 8.364 8.364 8.624 -0.260 RESID 57 (D): N 121.471 121.471 119.348 2.123 RESID 57 (D): HA 4.563 4.563 4.792 -0.229 RESID 57 (D): C 173.851 173.851 175.904 -2.053 RESID 57 (D): CA 51.586 51.586 52.935 -1.349 RESID 57 (D): CB 38.468 38.468 42.471 -4.003 RESID 57 (D): H 8.393 8.393 7.875 0.518 RESID 58 (S): N 116.207 116.207 115.318 0.889 RESID 58 (S): C 172.389 172.389 174.126 -1.737 RESID 58 (S): CA 56.129 56.129 58.420 -2.292 RESID 58 (S): CB 60.945 60.945 63.739 -2.794 RESID 58 (S): H 8.331 8.331 8.241 0.090 RESID 59 (S): N 117.805 117.805 117.124 0.681 RESID 59 (S): C 171.778 171.778 173.277 -1.499 RESID 59 (S): CA 56.290 56.290 57.868 -1.578 RESID 59 (S): CB 60.930 60.930 64.468 -3.538 RESID 59 (S): H 8.334 8.334 8.253 0.081 RESID 60 (D): N 122.124 122.124 123.273 -1.149 RESID 60 (D): HA 4.512 4.512 4.897 -0.385 RESID 60 (D): C 173.550 173.550 175.049 -1.499 RESID 60 (D): CA 51.916 51.916 54.021 -2.105 RESID 60 (D): CB 38.264 38.264 41.816 -3.552 RESID 60 (D): H 8.278 8.278 8.408 -0.130 RESID 61 (L): N 121.450 121.450 122.405 -0.955 RESID 61 (L): HA 4.223 4.223 4.638 -0.415 RESID 61 (L): C 174.603 174.603 176.160 -1.557 RESID 61 (L): CA 52.640 52.640 53.940 -1.300 RESID 61 (L): CB 39.502 39.502 44.300 -4.798 RESID 61 (L): H 7.931 7.931 8.412 -0.481 RESID 62 (L): N 122.042 122.042 122.986 -0.944 RESID 62 (L): HA 4.273 4.273 4.402 -0.129 RESID 62 (L): C 174.372 174.372 177.022 -2.650 RESID 62 (L): CA 52.339 52.339 55.554 -3.215 RESID 62 (L): CB 39.426 39.426 41.198 -1.772 RESID 62 (L): H 8.023 8.023 8.497 -0.474 RESID 63 (K): N 122.782 122.782 123.312 -0.530 RESID 63 (K): HA 4.349 4.349 4.372 -0.023 RESID 63 (K): C 173.936 173.936 176.873 -2.937 RESID 63 (K): CA 53.305 53.305 56.346 -3.041 RESID 63 (K): CB 30.305 30.305 33.396 -3.091 RESID 63 (K): H 8.145 8.145 8.714 -0.569 RESID 64 (T): N 115.478 115.478 113.893 1.585 RESID 64 (T): HA 4.298 4.298 4.401 -0.103 RESID 64 (T): C 171.473 171.473 172.435 -0.962 RESID 64 (T): CA 58.943 58.943 61.960 -3.017 RESID 64 (T): CB 67.038 67.038 70.714 -3.676 RESID 64 (T): H 8.196 8.196 7.429 0.767 RESID 65 (D): N 122.013 122.013 122.835 -0.822 RESID 65 (D): C 173.191 173.191 175.761 -2.570 RESID 65 (D): CA 51.628 51.628 54.506 -2.878 RESID 65 (D): CB 38.495 38.495 41.449 -2.954 RESID 65 (D): H 8.307 8.307 8.450 -0.143 RESID 66 (E): N 121.260 121.260 121.770 -0.510 RESID 66 (E): HA 4.235 4.235 4.339 -0.104 RESID 66 (E): C 172.706 172.706 175.627 -2.921 RESID 66 (E): CA 53.881 53.881 56.529 -2.648 RESID 66 (E): CB 27.731 27.731 30.199 -2.468 RESID 66 (E): H 8.216 8.216 8.769 -0.553 N HA C CA CB H RESID 1 (M): -1.078 -0.416 -1.983 -2.691 -2.455 0.045 RESID 2 (S): -0.425 -0.235 -2.378 -2.432 -2.312 0.327 RESID 3 (K): 0.319 0.280 -1.813 -1.657 -1.056 0.216 RESID 4 (L): 0.917 -0.076 -1.004 -2.915 -4.082 0.168 RESID 5 (F): 5.873 -0.506 ----- 0.506 -1.250 1.147 RESID 6 (L): ----- -1.317 -0.473 -1.442 -5.137 ----- RESID 7 (D): -1.445 -0.158 -3.246 -2.996 -2.940 -0.943 RESID 8 (E): -0.886 0.149 -3.823 -4.427 -2.885 -0.652 RESID 9 (L): 2.484 -0.444 -3.443 -3.036 -2.265 -0.482 RESID 10 (P): ----- -0.008 -2.758 -3.073 -3.411 ----- RESID 11 (E): 4.303 -0.156 -3.758 -2.981 -2.765 0.014 RESID 12 (S): -3.318 -0.370 -2.853 -2.842 -3.895 0.198 RESID 13 (L): 2.657 -0.081 -2.892 -2.582 -2.511 -1.138 RESID 14 (S): -0.922 -0.470 -0.676 -4.182 -3.634 0.510 RESID 15 (R): 1.301 -0.119 -1.539 -2.301 -2.510 0.402 RESID 16 (K): 0.054 -0.205 -1.683 -1.605 -1.990 -0.320 RESID 17 (I): 1.482 -1.063 -2.410 -1.404 -3.336 0.723 RESID 18 (G): -0.630 ----- -2.504 -3.215 ----- -0.567 RESID 19 (T): -2.223 -0.132 -2.949 -2.802 -2.563 -0.149 RESID 20 (V): 3.236 -0.321 -3.126 -2.505 -2.525 -0.157 RESID 21 (V): -0.635 -0.277 -3.289 -3.352 -1.624 -0.540 RESID 22 (R): -2.728 -0.127 -2.992 -2.551 -2.665 -0.099 RESID 23 (V): -3.209 0.027 -3.170 -3.817 -2.511 -0.610 RESID 24 (L): 1.045 0.026 -4.022 -3.694 -1.370 0.833 RESID 25 (P): ----- 0.330 -0.781 -1.293 -2.864 ----- RESID 26 (S): -1.603 0.022 -2.823 -1.666 -3.595 -0.062 RESID 27 (S): -2.460 0.052 -1.701 -2.068 -1.514 0.689 RESID 28 (L): 4.826 0.083 -2.177 -1.070 -3.445 0.028 RESID 29 (E): -3.399 0.468 -2.878 -3.223 -2.504 0.790 RESID 30 (I): 2.822 0.139 -2.652 -2.525 -2.909 0.195 RESID 31 (F): -0.492 0.012 -3.133 1.608 -1.373 1.004 RESID 32 (E): -2.103 -1.629 -4.052 -3.045 -2.343 -0.413 RESID 33 (E): 1.181 -0.070 -2.343 -1.126 -2.511 0.403 RESID 34 (L): -1.267 0.194 -4.279 -2.324 -2.899 0.735 RESID 35 (Y): 2.569 -0.097 -4.395 -1.192 -0.951 0.065 RESID 36 (K): -3.938 -0.226 -2.033 -1.517 -2.279 1.372 RESID 37 (Y): -0.298 -0.048 -2.627 -2.317 -2.801 0.736 RESID 38 (A): 0.265 -0.344 -2.992 -2.691 -0.702 0.273 RESID 39 (L): -1.442 -0.206 -2.023 -3.452 -2.247 0.219 RESID 40 (N): -0.551 -0.147 -4.071 -3.557 -1.882 0.003 RESID 41 (E): 1.224 0.024 -3.688 -4.542 -2.278 0.278 RESID 42 (N): 2.048 -0.031 -2.965 -3.751 -2.644 0.383 RESID 43 (S): 0.687 -0.257 -1.227 -2.204 -1.736 0.740 RESID 44 (N): 2.438 0.178 -1.082 -3.704 -2.386 0.451 RESID 45 (D): -0.265 -0.225 -2.065 -2.024 -3.059 -0.243 RESID 46 (R): -1.636 -0.021 -1.971 -3.398 -3.101 0.022 RESID 47 (S): -2.771 -0.068 -1.619 -1.790 -2.887 -0.353 RESID 48 (E): 1.568 -0.098 -1.098 -2.721 -2.551 -0.010 RESID 49 (H): 0.312 -0.241 -2.033 -1.887 -3.895 -0.291 RESID 50 (H): 1.119 0.358 -1.259 -3.018 -2.168 -0.405 RESID 51 (K): 0.835 0.203 -1.363 -3.460 -2.286 -0.260 RESID 52 (K): 0.083 -0.097 -3.065 -3.159 -3.462 -0.077 RESID 53 (P): ----- -0.388 -1.763 -2.196 -3.225 ----- RESID 54 (R): 2.803 -0.282 -1.419 -2.405 -3.965 0.082 RESID 55 (I): -0.843 -0.192 -2.773 -2.575 -2.534 -0.193 RESID 56 (D): -0.282 -0.120 -2.252 -2.864 -2.950 -0.260 RESID 57 (D): 2.123 -0.229 -2.053 -1.349 -4.003 0.518 RESID 58 (S): 0.889 ----- -1.737 -2.292 -2.794 0.090 RESID 59 (S): 0.681 ----- -1.499 -1.578 -3.538 0.081 RESID 60 (D): -1.149 -0.385 -1.499 -2.105 -3.552 -0.130 RESID 61 (L): -0.955 -0.415 -1.557 -1.300 -4.798 -0.481 RESID 62 (L): -0.944 -0.129 -2.650 -3.215 -1.772 -0.474 RESID 63 (K): -0.530 -0.023 -2.937 -3.041 -3.091 -0.569 RESID 64 (T): 1.585 -0.103 -0.962 -3.017 -3.676 0.767 RESID 65 (D): -0.822 ----- -2.570 -2.878 -2.954 -0.143 RESID 66 (E): -0.510 -0.104 -2.921 -2.648 -2.468 -0.553 DATA CS_STAT_INFO N RMS: 2.025 ppm Count: 62 Average Difference: -0.129 +/- 2.037 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 64 Average Difference: 0.155 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 2.561 ppm Count: 66 Average Difference: 2.382 +/- 0.948 ppm DATA CS_STAT_INFO CA RMS: 2.700 ppm Count: 67 Average Difference: 2.498 +/- 1.033 ppm DATA CS_STAT_INFO CB RMS: 2.879 ppm Count: 66 Average Difference: 2.740 +/- 0.893 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 62 Average Difference: -0.063 +/- 0.513 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 0 (M): C 173.346 173.346 175.122 -1.776 RESID 0 (M): CA 52.930 52.930 55.028 -2.098 RESID 0 (M): CB 29.966 29.966 34.325 -4.359 RESID 1 (M): N 121.822 121.822 120.979 0.843 RESID 1 (M): HA 4.378 4.378 4.341 0.037 RESID 1 (M): C 173.585 173.585 174.571 -0.986 RESID 1 (M): CA 52.943 52.943 56.436 -3.493 RESID 1 (M): CB 30.112 30.112 31.539 -1.427 RESID 1 (M): H 8.553 8.553 9.068 -0.515 RESID 2 (S): N 117.291 117.291 116.187 1.104 RESID 2 (S): HA 4.402 4.402 4.567 -0.165 RESID 2 (S): C 171.427 171.427 173.317 -1.890 RESID 2 (S): CA 55.920 55.920 57.875 -1.955 RESID 2 (S): CB 61.033 61.033 63.904 -2.871 RESID 2 (S): H 8.337 8.337 8.048 0.289 RESID 3 (K): N 121.932 121.932 124.855 -2.923 RESID 3 (K): HA 4.282 4.282 4.444 -0.162 RESID 3 (K): C 173.822 173.822 175.736 -1.914 RESID 3 (K): CA 53.556 53.556 56.881 -3.325 RESID 3 (K): CB 30.569 30.569 32.386 -1.817 RESID 3 (K): H 8.216 8.216 8.499 -0.283 RESID 4 (L): N 123.131 123.131 126.521 -3.390 RESID 4 (L): HA 4.310 4.310 4.582 -0.272 RESID 4 (L): C 176.226 176.226 175.802 0.424 RESID 4 (L): CA 52.753 52.753 54.903 -2.150 RESID 4 (L): CB 39.626 39.626 43.200 -3.574 RESID 4 (L): H 8.301 8.301 8.641 -0.340 RESID 5 (F): N 122.547 122.547 119.486 3.061 RESID 5 (F): HA 4.313 4.313 4.880 -0.567 RESID 5 (F): CA 56.963 56.963 58.659 -1.696 RESID 5 (F): CB 35.205 35.205 39.886 -4.681 RESID 5 (F): H 8.764 8.764 7.804 0.960 RESID 6 (L): HA 3.079 3.079 4.295 -1.216 RESID 6 (L): C 175.830 175.830 178.592 -2.762 RESID 6 (L): CA 54.075 54.075 57.637 -3.562 RESID 6 (L): CB 38.429 38.429 41.736 -3.307 RESID 7 (D): N 116.164 116.164 116.979 -0.815 RESID 7 (D): HA 4.294 4.294 4.447 -0.153 RESID 7 (D): C 174.240 174.240 177.264 -3.024 RESID 7 (D): CA 53.201 53.201 56.415 -3.214 RESID 7 (D): CB 37.826 37.826 40.571 -2.745 RESID 7 (D): H 7.488 7.488 8.590 -1.102 RESID 8 (E): N 116.711 116.711 117.701 -0.990 RESID 8 (E): HA 4.296 4.296 4.274 0.022 RESID 8 (E): C 173.322 173.322 177.583 -4.261 RESID 8 (E): CA 53.231 53.231 56.891 -3.660 RESID 8 (E): CB 27.333 27.333 30.494 -3.161 RESID 8 (E): H 7.496 7.496 7.670 -0.174 RESID 9 (L): N 117.751 117.751 121.473 -3.722 RESID 9 (L): HA 4.313 4.313 4.324 -0.011 RESID 9 (L): C 171.541 171.541 175.435 -3.894 RESID 9 (L): CA 49.264 49.264 53.520 -4.256 RESID 9 (L): CB 38.581 38.581 41.720 -3.139 RESID 9 (L): H 6.803 6.803 7.247 -0.444 RESID 10 (P): HA 4.311 4.311 4.423 -0.112 RESID 10 (P): C 174.746 174.746 176.401 -1.655 RESID 10 (P): CA 60.083 60.083 62.779 -2.696 RESID 10 (P): CB 29.131 29.131 32.193 -3.062 RESID 11 (E): N 125.693 125.693 117.188 8.505 RESID 11 (E): HA 3.854 3.854 4.221 -0.367 RESID 11 (E): C 175.180 175.180 178.326 -3.146 RESID 11 (E): CA 57.035 57.035 59.001 -1.966 RESID 11 (E): CB 26.761 26.761 29.476 -2.715 RESID 11 (E): H 8.777 8.777 8.545 0.232 RESID 12 (S): N 111.734 111.734 115.884 -4.150 RESID 12 (S): HA 3.884 3.884 4.299 -0.415 RESID 12 (S): C 173.687 173.687 176.566 -2.879 RESID 12 (S): CA 58.230 58.230 60.399 -2.169 RESID 12 (S): CB 58.977 58.977 62.970 -3.993 RESID 12 (S): H 8.563 8.563 8.213 0.350 RESID 13 (L): N 122.925 122.925 120.135 2.790 RESID 13 (L): HA 4.081 4.081 4.200 -0.119 RESID 13 (L): C 175.385 175.385 178.665 -3.280 RESID 13 (L): CA 54.057 54.057 56.859 -2.802 RESID 13 (L): CB 39.498 39.498 41.907 -2.409 RESID 13 (L): H 6.828 6.828 8.023 -1.195 RESID 14 (S): N 114.839 114.839 115.437 -0.598 RESID 14 (S): HA 3.585 3.585 4.129 -0.544 RESID 14 (S): C 175.435 175.435 176.814 -1.379 RESID 14 (S): CA 58.835 58.835 61.720 -2.885 RESID 14 (S): CB 59.345 59.345 62.793 -3.448 RESID 14 (S): H 8.266 8.266 7.989 0.277 RESID 15 (R): N 121.474 121.474 120.560 0.914 RESID 15 (R): HA 3.897 3.897 4.111 -0.214 RESID 15 (R): C 176.749 176.749 178.376 -1.627 RESID 15 (R): CA 56.827 56.827 59.521 -2.694 RESID 15 (R): CB 27.154 27.154 30.141 -2.987 RESID 15 (R): H 8.385 8.385 7.595 0.790 RESID 16 (K): N 119.494 119.494 119.936 -0.442 RESID 16 (K): HA 3.947 3.947 4.058 -0.111 RESID 16 (K): C 177.319 177.319 179.109 -1.790 RESID 16 (K): CA 57.412 57.412 59.382 -1.970 RESID 16 (K): CB 30.432 30.432 32.139 -1.707 RESID 16 (K): H 7.269 7.269 7.528 -0.259 RESID 17 (I): N 120.972 120.972 118.757 2.215 RESID 17 (I): HA 2.813 2.813 3.797 -0.984 RESID 17 (I): C 175.324 175.324 177.739 -2.415 RESID 17 (I): CA 63.012 63.012 64.594 -1.582 RESID 17 (I): CB 34.710 34.710 37.743 -3.033 RESID 17 (I): H 7.993 7.993 8.160 -0.167 RESID 18 (G): N 106.894 106.894 107.598 -0.704 RESID 18 (G): C 173.161 173.161 175.925 -2.764 RESID 18 (G): CA 44.450 44.450 47.261 -2.811 RESID 18 (G): H 8.259 8.259 7.910 0.349 RESID 19 (T): N 113.696 113.696 116.291 -2.595 RESID 19 (T): HA 3.946 3.946 4.193 -0.247 RESID 19 (T): C 173.081 173.081 175.977 -2.896 RESID 19 (T): CA 62.984 62.984 65.089 -2.105 RESID 19 (T): CB 66.403 66.403 68.786 -2.383 RESID 19 (T): H 7.502 7.502 7.444 0.058 RESID 20 (V): N 123.120 123.120 120.344 2.776 RESID 20 (V): HA 3.649 3.649 3.833 -0.184 RESID 20 (V): C 174.858 174.858 178.207 -3.349 RESID 20 (V): CA 62.761 62.761 65.954 -3.193 RESID 20 (V): CB 29.222 29.222 32.083 -2.861 RESID 20 (V): H 7.168 7.168 7.288 -0.120 RESID 21 (V): N 119.729 119.729 118.664 1.065 RESID 21 (V): HA 3.541 3.541 3.723 -0.182 RESID 21 (V): C 174.410 174.410 177.087 -2.677 RESID 21 (V): CA 61.966 61.966 65.867 -3.901 RESID 21 (V): CB 29.360 29.360 31.343 -1.983 RESID 21 (V): H 8.129 8.129 8.353 -0.224 RESID 22 (R): N 116.239 116.239 119.036 -2.797 RESID 22 (R): HA 3.952 3.952 4.013 -0.061 RESID 22 (R): C 174.899 174.899 177.332 -2.433 RESID 22 (R): CA 56.097 56.097 58.617 -2.520 RESID 22 (R): CB 27.473 27.473 30.236 -2.763 RESID 22 (R): H 7.633 7.633 7.492 0.141 RESID 23 (V): N 115.006 115.006 116.925 -1.919 RESID 23 (V): HA 3.995 3.995 3.949 0.046 RESID 23 (V): C 173.187 173.187 176.713 -3.526 RESID 23 (V): CA 61.107 61.107 64.435 -3.328 RESID 23 (V): CB 29.977 29.977 32.770 -2.793 RESID 23 (V): H 6.886 6.886 7.611 -0.725 RESID 24 (L): N 120.940 120.940 119.795 1.145 RESID 24 (L): HA 4.930 4.930 4.840 0.090 RESID 24 (L): C 171.363 171.363 174.477 -3.114 RESID 24 (L): CA 48.752 48.752 52.703 -3.951 RESID 24 (L): CB 40.669 40.669 42.850 -2.181 RESID 24 (L): H 8.338 8.338 7.254 1.084 RESID 25 (P): HA 4.767 4.767 4.166 0.601 RESID 25 (P): C 176.742 176.742 178.412 -1.670 RESID 25 (P): CA 63.453 63.453 65.389 -1.936 RESID 25 (P): CB 29.004 29.004 31.744 -2.740 RESID 26 (S): N 111.726 111.726 112.355 -0.629 RESID 26 (S): HA 4.422 4.422 4.281 0.141 RESID 26 (S): C 172.811 172.811 176.794 -3.983 RESID 26 (S): CA 57.331 57.331 60.953 -3.622 RESID 26 (S): CB 59.552 59.552 62.717 -3.165 RESID 26 (S): H 8.279 8.279 8.369 -0.090 RESID 27 (S): N 116.503 116.503 118.536 -2.033 RESID 27 (S): HA 4.103 4.103 4.232 -0.129 RESID 27 (S): C 174.324 174.324 176.831 -2.507 RESID 27 (S): CA 58.661 58.661 60.853 -2.192 RESID 27 (S): CB 61.593 61.593 62.874 -1.281 RESID 27 (S): H 8.642 8.642 7.444 1.198 RESID 28 (L): N 126.322 126.322 122.742 3.580 RESID 28 (L): HA 4.281 4.281 4.262 0.019 RESID 28 (L): C 175.385 175.385 177.669 -2.284 RESID 28 (L): CA 56.992 56.992 58.150 -1.158 RESID 28 (L): CB 38.241 38.241 41.527 -3.286 RESID 28 (L): H 7.634 7.634 8.123 -0.489 RESID 29 (E): N 114.812 114.812 118.651 -3.839 RESID 29 (E): HA 4.230 4.230 4.047 0.183 RESID 29 (E): C 175.711 175.711 179.147 -3.436 RESID 29 (E): CA 56.205 56.205 59.460 -3.255 RESID 29 (E): CB 26.903 26.903 29.185 -2.282 RESID 29 (E): H 8.283 8.283 7.589 0.694 RESID 30 (I): N 121.972 121.972 119.225 2.747 RESID 30 (I): HA 3.773 3.773 3.618 0.155 RESID 30 (I): C 175.177 175.177 178.040 -2.863 RESID 30 (I): CA 62.116 62.116 64.793 -2.677 RESID 30 (I): CB 35.018 35.018 37.609 -2.591 RESID 30 (I): H 7.477 7.477 7.731 -0.254 RESID 31 (F): N 117.727 117.727 117.918 -0.191 RESID 31 (F): HA 4.208 4.208 4.276 -0.068 RESID 31 (F): C 174.731 174.731 177.947 -3.216 RESID 31 (F): CA 61.035 61.035 60.770 0.265 RESID 31 (F): CB 36.224 36.224 37.979 -1.755 RESID 31 (F): H 8.137 8.137 7.177 0.960 RESID 32 (E): N 118.271 118.271 120.774 -2.503 RESID 32 (E): HA 2.721 2.721 4.549 -1.828 RESID 32 (E): C 174.785 174.785 179.474 -4.689 RESID 32 (E): CA 57.304 57.304 60.594 -3.290 RESID 32 (E): CB 26.997 26.997 29.578 -2.581 RESID 32 (E): H 8.249 8.249 8.748 -0.499 RESID 33 (E): N 119.678 119.678 118.811 0.867 RESID 33 (E): HA 3.887 3.887 4.266 -0.379 RESID 33 (E): C 176.760 176.760 179.230 -2.470 RESID 33 (E): CA 57.241 57.241 58.596 -1.355 RESID 33 (E): CB 26.806 26.806 29.910 -3.104 RESID 33 (E): H 7.971 7.971 7.796 0.175 RESID 34 (L): N 120.144 120.144 121.744 -1.600 RESID 34 (L): HA 4.280 4.280 4.224 0.056 RESID 34 (L): C 174.327 174.327 178.795 -4.468 RESID 34 (L): CA 55.502 55.502 57.809 -2.307 RESID 34 (L): CB 39.354 39.354 42.520 -3.166 RESID 34 (L): H 8.278 8.278 7.603 0.675 RESID 35 (Y): N 119.703 119.703 118.193 1.510 RESID 35 (Y): HA 4.070 4.070 4.217 -0.147 RESID 35 (Y): C 173.298 173.298 177.196 -3.898 RESID 35 (Y): CA 59.098 59.098 60.497 -1.399 RESID 35 (Y): CB 36.534 36.534 37.733 -1.199 RESID 35 (Y): H 8.417 8.417 9.163 -0.746 RESID 36 (K): N 115.392 115.392 119.120 -3.728 RESID 36 (K): HA 3.621 3.621 3.354 0.267 RESID 36 (K): C 176.456 176.456 177.980 -1.524 RESID 36 (K): CA 57.011 57.011 58.774 -1.763 RESID 36 (K): CB 29.694 29.694 31.445 -1.751 RESID 36 (K): H 8.441 8.441 7.284 1.157 RESID 37 (Y): N 120.325 120.325 121.475 -1.150 RESID 37 (Y): HA 4.078 4.078 4.019 0.059 RESID 37 (Y): C 175.043 175.043 177.155 -2.112 RESID 37 (Y): CA 58.971 58.971 61.506 -2.535 RESID 37 (Y): CB 35.875 35.875 38.471 -2.596 RESID 37 (Y): H 8.344 8.344 7.561 0.783 RESID 38 (A): N 121.802 121.802 120.474 1.328 RESID 38 (A): HA 3.746 3.746 3.949 -0.203 RESID 38 (A): C 175.962 175.962 179.283 -3.321 RESID 38 (A): CA 51.780 51.780 54.455 -2.675 RESID 38 (A): CB 17.381 17.381 18.138 -0.757 RESID 38 (A): H 8.291 8.291 7.636 0.655 RESID 39 (L): N 116.563 116.563 119.051 -2.488 RESID 39 (L): HA 3.820 3.820 3.819 0.001 RESID 39 (L): C 176.020 176.020 179.007 -2.987 RESID 39 (L): CA 54.011 54.011 57.828 -3.817 RESID 39 (L): CB 39.796 39.796 41.752 -1.956 RESID 39 (L): H 7.865 7.865 7.631 0.234 RESID 40 (N): N 115.561 115.561 116.618 -1.057 RESID 40 (N): HA 4.436 4.436 4.498 -0.062 RESID 40 (N): C 173.390 173.390 177.568 -4.178 RESID 40 (N): CA 51.492 51.492 55.329 -3.837 RESID 40 (N): CB 36.401 36.401 37.655 -1.254 RESID 40 (N): H 7.467 7.467 7.834 -0.367 RESID 41 (E): N 120.609 120.609 119.887 0.722 RESID 41 (E): HA 3.986 3.986 3.890 0.096 RESID 41 (E): C 174.161 174.161 177.792 -3.631 RESID 41 (E): CA 54.775 54.775 59.051 -4.277 RESID 41 (E): CB 27.094 27.094 29.088 -1.994 RESID 41 (E): H 7.817 7.817 7.414 0.403 RESID 42 (N): N 118.453 118.453 115.566 2.887 RESID 42 (N): HA 4.618 4.618 4.650 -0.032 RESID 42 (N): C 172.912 172.912 176.495 -3.583 RESID 42 (N): CA 50.988 50.988 54.600 -3.612 RESID 42 (N): CB 36.267 36.267 38.944 -2.677 RESID 42 (N): H 8.087 8.087 7.651 0.436 RESID 43 (S): N 115.581 115.581 115.672 -0.091 RESID 43 (S): HA 4.292 4.292 4.372 -0.080 RESID 43 (S): C 172.136 172.136 174.187 -2.051 RESID 43 (S): CA 56.202 56.202 60.213 -4.011 RESID 43 (S): CB 60.909 60.909 64.303 -3.394 RESID 43 (S): H 8.062 8.062 7.616 0.446 RESID 44 (N): N 120.517 120.517 116.593 3.924 RESID 44 (N): HA 4.617 4.617 4.790 -0.173 RESID 44 (N): C 172.545 172.545 173.466 -0.921 RESID 44 (N): CA 51.174 51.174 54.223 -3.049 RESID 44 (N): CB 36.208 36.208 40.830 -4.622 RESID 44 (N): H 8.329 8.329 8.075 0.254 RESID 45 (D): N 120.294 120.294 122.917 -2.623 RESID 45 (D): HA 4.500 4.500 4.634 -0.134 RESID 45 (D): C 173.835 173.835 175.582 -1.747 RESID 45 (D): CA 52.030 52.030 54.567 -2.537 RESID 45 (D): CB 38.326 38.326 40.601 -2.275 RESID 45 (D): H 8.220 8.220 8.686 -0.466 RESID 46 (R): N 121.139 121.139 118.909 2.230 RESID 46 (R): HA 4.274 4.274 4.322 -0.048 RESID 46 (R): C 174.032 174.032 176.613 -2.581 RESID 46 (R): CA 53.425 53.425 56.576 -3.151 RESID 46 (R): CB 27.615 27.615 31.152 -3.537 RESID 46 (R): H 8.180 8.180 7.927 0.253 RESID 47 (S): N 116.289 116.289 114.374 1.915 RESID 47 (S): HA 4.269 4.269 4.182 0.087 RESID 47 (S): C 172.337 172.337 173.321 -0.984 RESID 47 (S): CA 56.379 56.379 60.593 -4.214 RESID 47 (S): CB 60.970 60.970 62.732 -1.762 RESID 47 (S): H 8.236 8.236 8.305 -0.069 RESID 48 (E): N 122.019 122.019 119.844 2.175 RESID 48 (E): HA 4.134 4.134 4.487 -0.353 RESID 48 (E): C 174.002 174.002 174.662 -0.660 RESID 48 (E): CA 54.285 54.285 56.441 -2.156 RESID 48 (E): CB 27.192 27.192 32.281 -5.089 RESID 48 (E): H 8.423 8.423 8.525 -0.102 RESID 49 (H): N 119.075 119.075 121.837 -2.762 RESID 49 (H): HA 4.486 4.486 4.623 -0.137 RESID 49 (H): C 172.663 172.663 174.621 -1.958 RESID 49 (H): CA 53.775 53.775 56.315 -2.540 RESID 49 (H): CB 27.714 27.714 31.209 -3.494 RESID 49 (H): H 8.117 8.117 8.610 -0.493 RESID 50 (H): N 119.483 119.483 122.905 -3.422 RESID 50 (H): HA 4.538 4.538 4.458 0.080 RESID 50 (H): C 172.355 172.355 174.788 -2.433 RESID 50 (H): CA 53.433 53.433 56.627 -3.194 RESID 50 (H): CB 27.694 27.694 28.617 -0.923 RESID 50 (H): H 8.068 8.068 8.599 -0.531 RESID 51 (K): N 122.136 122.136 125.519 -3.383 RESID 51 (K): HA 4.215 4.215 4.593 -0.378 RESID 51 (K): C 173.474 173.474 174.949 -1.475 RESID 51 (K): CA 53.445 53.445 55.504 -2.059 RESID 51 (K): CB 30.329 30.329 34.103 -3.774 RESID 51 (K): H 8.121 8.121 8.001 0.120 RESID 52 (K): N 124.022 124.022 123.838 0.184 RESID 52 (K): HA 4.508 4.508 4.773 -0.265 RESID 52 (K): C 171.685 171.685 174.843 -3.158 RESID 52 (K): CA 51.516 51.516 53.124 -1.608 RESID 52 (K): CB 29.818 29.818 32.475 -2.657 RESID 52 (K): H 8.262 8.262 8.468 -0.206 RESID 53 (P): HA 4.340 4.340 4.532 -0.192 RESID 53 (P): C 173.830 173.830 176.061 -2.231 RESID 53 (P): CA 60.496 60.496 63.382 -2.886 RESID 53 (P): CB 29.444 29.444 30.218 -0.774 RESID 54 (R): N 121.870 121.870 120.265 1.605 RESID 54 (R): HA 4.279 4.279 4.466 -0.187 RESID 54 (R): C 173.560 173.560 174.897 -1.337 RESID 54 (R): CA 53.172 53.172 56.454 -3.282 RESID 54 (R): CB 28.273 28.273 31.656 -3.383 RESID 54 (R): H 8.396 8.396 8.508 -0.112 RESID 55 (I): N 122.683 122.683 118.475 4.208 RESID 55 (I): HA 4.117 4.117 4.212 -0.095 RESID 55 (I): C 173.034 173.034 176.674 -3.640 RESID 55 (I): CA 58.378 58.378 62.054 -3.676 RESID 55 (I): CB 36.113 36.113 39.013 -2.900 RESID 55 (I): H 8.258 8.258 8.239 0.019 RESID 56 (D): N 123.975 123.975 120.683 3.292 RESID 56 (D): HA 4.581 4.581 4.441 0.140 RESID 56 (D): C 172.780 172.780 176.745 -3.965 RESID 56 (D): CA 51.525 51.525 55.018 -3.493 RESID 56 (D): CB 38.460 38.460 41.216 -2.756 RESID 56 (D): H 8.364 8.364 8.503 -0.139 RESID 57 (D): N 121.471 121.471 118.285 3.186 RESID 57 (D): HA 4.563 4.563 4.380 0.183 RESID 57 (D): C 173.851 173.851 175.213 -1.362 RESID 57 (D): CA 51.586 51.586 55.003 -3.417 RESID 57 (D): CB 38.468 38.468 40.115 -1.647 RESID 57 (D): H 8.393 8.393 8.666 -0.273 RESID 58 (S): N 116.207 116.207 110.228 5.979 RESID 58 (S): C 172.389 172.389 174.222 -1.833 RESID 58 (S): CA 56.129 56.129 58.748 -2.619 RESID 58 (S): CB 60.945 60.945 63.823 -2.878 RESID 58 (S): H 8.331 8.331 7.812 0.519 RESID 59 (S): N 117.805 117.805 120.712 -2.907 RESID 59 (S): C 171.778 171.778 173.609 -1.831 RESID 59 (S): CA 56.290 56.290 59.333 -3.043 RESID 59 (S): CB 60.930 60.930 63.027 -2.097 RESID 59 (S): H 8.334 8.334 8.234 0.100 RESID 60 (D): N 122.124 122.124 124.049 -1.925 RESID 60 (D): HA 4.512 4.512 4.610 -0.098 RESID 60 (D): C 173.550 173.550 174.924 -1.374 RESID 60 (D): CA 51.916 51.916 54.117 -2.201 RESID 60 (D): CB 38.264 38.264 42.049 -3.785 RESID 60 (D): H 8.278 8.278 8.330 -0.052 RESID 61 (L): N 121.450 121.450 122.530 -1.080 RESID 61 (L): HA 4.223 4.223 4.049 0.174 RESID 61 (L): C 174.603 174.603 175.248 -0.645 RESID 61 (L): CA 52.640 52.640 55.582 -2.942 RESID 61 (L): CB 39.502 39.502 42.547 -3.045 RESID 61 (L): H 7.931 7.931 8.333 -0.402 RESID 62 (L): N 122.042 122.042 124.347 -2.305 RESID 62 (L): HA 4.273 4.273 4.628 -0.355 RESID 62 (L): C 174.372 174.372 176.932 -2.560 RESID 62 (L): CA 52.339 52.339 54.630 -2.291 RESID 62 (L): CB 39.426 39.426 43.958 -4.532 RESID 62 (L): H 8.023 8.023 8.291 -0.268 RESID 63 (K): N 122.782 122.782 119.170 3.612 RESID 63 (K): HA 4.349 4.349 4.466 -0.117 RESID 63 (K): C 173.936 173.936 176.184 -2.248 RESID 63 (K): CA 53.305 53.305 57.140 -3.835 RESID 63 (K): CB 30.305 30.305 32.865 -2.560 RESID 63 (K): H 8.145 8.145 8.471 -0.326 RESID 64 (T): N 115.478 115.478 116.640 -1.162 RESID 64 (T): HA 4.298 4.298 4.374 -0.076 RESID 64 (T): C 171.473 171.473 173.952 -2.479 RESID 64 (T): CA 58.943 58.943 62.468 -3.525 RESID 64 (T): CB 67.038 67.038 69.417 -2.379 RESID 64 (T): H 8.196 8.196 7.653 0.543 RESID 65 (D): N 122.013 122.013 121.758 0.255 RESID 65 (D): C 173.191 173.191 175.145 -1.954 RESID 65 (D): CA 51.628 51.628 53.497 -1.869 RESID 65 (D): CB 38.495 38.495 43.226 -4.731 RESID 65 (D): H 8.307 8.307 8.371 -0.064 RESID 66 (E): N 121.260 121.260 123.000 -1.740 RESID 66 (E): HA 4.235 4.235 4.597 -0.362 RESID 66 (E): C 172.706 172.706 175.687 -2.981 RESID 66 (E): CA 53.881 53.881 56.375 -2.494 RESID 66 (E): CB 27.731 27.731 29.619 -1.888 RESID 66 (E): H 8.216 8.216 8.616 -0.400 N HA C CA CB H RESID 1 (M): 0.843 0.037 -0.986 -3.493 -1.427 -0.515 RESID 2 (S): 1.104 -0.165 -1.890 -1.955 -2.871 0.289 RESID 3 (K): -2.923 -0.162 -1.914 -3.325 -1.817 -0.283 RESID 4 (L): -3.390 -0.272 0.424 -2.150 -3.574 -0.340 RESID 5 (F): 3.061 -0.567 ----- -1.696 -4.681 0.960 RESID 6 (L): ----- -1.216 -2.762 -3.562 -3.307 ----- RESID 7 (D): -0.815 -0.153 -3.024 -3.214 -2.745 -1.102 RESID 8 (E): -0.990 0.022 -4.261 -3.660 -3.161 -0.174 RESID 9 (L): -3.722 -0.011 -3.894 -4.256 -3.139 -0.444 RESID 10 (P): ----- -0.112 -1.655 -2.696 -3.062 ----- RESID 11 (E): 8.505 -0.367 -3.146 -1.966 -2.715 0.232 RESID 12 (S): -4.150 -0.415 -2.879 -2.169 -3.993 0.350 RESID 13 (L): 2.790 -0.119 -3.280 -2.802 -2.409 -1.195 RESID 14 (S): -0.598 -0.544 -1.379 -2.885 -3.448 0.277 RESID 15 (R): 0.914 -0.214 -1.627 -2.694 -2.987 0.790 RESID 16 (K): -0.442 -0.111 -1.790 -1.970 -1.707 -0.259 RESID 17 (I): 2.215 -0.984 -2.415 -1.582 -3.033 -0.167 RESID 18 (G): -0.704 ----- -2.764 -2.811 ----- 0.349 RESID 19 (T): -2.595 -0.247 -2.896 -2.105 -2.383 0.058 RESID 20 (V): 2.776 -0.184 -3.349 -3.193 -2.861 -0.120 RESID 21 (V): 1.065 -0.182 -2.677 -3.901 -1.983 -0.224 RESID 22 (R): -2.797 -0.061 -2.433 -2.520 -2.763 0.141 RESID 23 (V): -1.919 0.046 -3.526 -3.328 -2.793 -0.725 RESID 24 (L): 1.145 0.090 -3.114 -3.951 -2.181 1.084 RESID 25 (P): ----- 0.601 -1.670 -1.936 -2.740 ----- RESID 26 (S): -0.629 0.141 -3.983 -3.622 -3.165 -0.090 RESID 27 (S): -2.033 -0.129 -2.507 -2.192 -1.281 1.198 RESID 28 (L): 3.580 0.019 -2.284 -1.158 -3.286 -0.489 RESID 29 (E): -3.839 0.183 -3.436 -3.255 -2.282 0.694 RESID 30 (I): 2.747 0.155 -2.863 -2.677 -2.591 -0.254 RESID 31 (F): -0.191 -0.068 -3.216 0.265 -1.755 0.960 RESID 32 (E): -2.503 -1.828 -4.689 -3.290 -2.581 -0.499 RESID 33 (E): 0.867 -0.379 -2.470 -1.355 -3.104 0.175 RESID 34 (L): -1.600 0.056 -4.468 -2.307 -3.166 0.675 RESID 35 (Y): 1.510 -0.147 -3.898 -1.399 -1.199 -0.746 RESID 36 (K): -3.728 0.267 -1.524 -1.763 -1.751 1.157 RESID 37 (Y): -1.150 0.059 -2.112 -2.535 -2.596 0.783 RESID 38 (A): 1.328 -0.203 -3.321 -2.675 -0.757 0.655 RESID 39 (L): -2.488 0.001 -2.987 -3.817 -1.956 0.234 RESID 40 (N): -1.057 -0.062 -4.178 -3.837 -1.254 -0.367 RESID 41 (E): 0.722 0.096 -3.631 -4.277 -1.994 0.403 RESID 42 (N): 2.887 -0.032 -3.583 -3.612 -2.677 0.436 RESID 43 (S): -0.091 -0.080 -2.051 -4.011 -3.394 0.446 RESID 44 (N): 3.924 -0.173 -0.921 -3.049 -4.622 0.254 RESID 45 (D): -2.623 -0.134 -1.747 -2.537 -2.275 -0.466 RESID 46 (R): 2.230 -0.048 -2.581 -3.151 -3.537 0.253 RESID 47 (S): 1.915 0.087 -0.984 -4.214 -1.762 -0.069 RESID 48 (E): 2.175 -0.353 -0.660 -2.156 -5.089 -0.102 RESID 49 (H): -2.762 -0.137 -1.958 -2.540 -3.494 -0.493 RESID 50 (H): -3.422 0.080 -2.433 -3.194 -0.923 -0.531 RESID 51 (K): -3.383 -0.378 -1.475 -2.059 -3.774 0.120 RESID 52 (K): 0.184 -0.265 -3.158 -1.608 -2.657 -0.206 RESID 53 (P): ----- -0.192 -2.231 -2.886 -0.774 ----- RESID 54 (R): 1.605 -0.187 -1.337 -3.282 -3.383 -0.112 RESID 55 (I): 4.208 -0.095 -3.640 -3.676 -2.900 0.019 RESID 56 (D): 3.292 0.140 -3.965 -3.493 -2.756 -0.139 RESID 57 (D): 3.186 0.183 -1.362 -3.417 -1.647 -0.273 RESID 58 (S): 5.979 ----- -1.833 -2.619 -2.878 0.519 RESID 59 (S): -2.907 ----- -1.831 -3.043 -2.097 0.100 RESID 60 (D): -1.925 -0.098 -1.374 -2.201 -3.785 -0.052 RESID 61 (L): -1.080 0.174 -0.645 -2.942 -3.045 -0.402 RESID 62 (L): -2.305 -0.355 -2.560 -2.291 -4.532 -0.268 RESID 63 (K): 3.612 -0.117 -2.248 -3.835 -2.560 -0.326 RESID 64 (T): -1.162 -0.076 -2.479 -3.525 -2.379 0.543 RESID 65 (D): 0.255 ----- -1.954 -1.869 -4.731 -0.064 RESID 66 (E): -1.740 -0.362 -2.981 -2.494 -1.888 -0.400 DATA CS_STAT_INFO N RMS: 2.675 ppm Count: 62 Average Difference: -0.048 +/- 2.696 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 64 Average Difference: 0.148 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 2.692 ppm Count: 66 Average Difference: 2.488 +/- 1.036 ppm DATA CS_STAT_INFO CA RMS: 2.901 ppm Count: 67 Average Difference: 2.769 +/- 0.872 ppm DATA CS_STAT_INFO CB RMS: 2.898 ppm Count: 66 Average Difference: 2.734 +/- 0.970 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 62 Average Difference: -0.036 +/- 0.525 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 0 (M): C 173.346 173.346 175.424 -2.078 RESID 0 (M): CA 52.930 52.930 55.362 -2.432 RESID 0 (M): CB 29.966 29.966 33.196 -3.230 RESID 1 (M): N 121.822 121.822 120.346 1.476 RESID 1 (M): HA 4.378 4.378 4.558 -0.180 RESID 1 (M): C 173.585 173.585 176.329 -2.744 RESID 1 (M): CA 52.943 52.943 55.598 -2.655 RESID 1 (M): CB 30.112 30.112 34.151 -4.039 RESID 1 (M): H 8.553 8.553 8.483 0.070 RESID 2 (S): N 117.291 117.291 113.257 4.034 RESID 2 (S): HA 4.402 4.402 4.494 -0.092 RESID 2 (S): C 171.427 171.427 172.825 -1.398 RESID 2 (S): CA 55.920 55.920 58.282 -2.362 RESID 2 (S): CB 61.033 61.033 64.151 -3.118 RESID 2 (S): H 8.337 8.337 7.780 0.557 RESID 3 (K): N 121.932 121.932 120.722 1.210 RESID 3 (K): HA 4.282 4.282 3.951 0.331 RESID 3 (K): C 173.822 173.822 175.303 -1.481 RESID 3 (K): CA 53.556 53.556 56.814 -3.258 RESID 3 (K): CB 30.569 30.569 32.293 -1.724 RESID 3 (K): H 8.216 8.216 8.336 -0.120 RESID 4 (L): N 123.131 123.131 118.250 4.881 RESID 4 (L): HA 4.310 4.310 4.599 -0.289 RESID 4 (L): C 176.226 176.226 176.686 -0.460 RESID 4 (L): CA 52.753 52.753 56.135 -3.382 RESID 4 (L): CB 39.626 39.626 42.479 -2.853 RESID 4 (L): H 8.301 8.301 7.894 0.407 RESID 5 (F): N 122.547 122.547 115.706 6.841 RESID 5 (F): HA 4.313 4.313 4.642 -0.329 RESID 5 (F): CA 56.963 56.963 57.962 -0.999 RESID 5 (F): CB 35.205 35.205 38.143 -2.938 RESID 5 (F): H 8.764 8.764 7.510 1.254 RESID 6 (L): HA 3.079 3.079 4.311 -1.232 RESID 6 (L): C 175.830 175.830 176.151 -0.321 RESID 6 (L): CA 54.075 54.075 55.984 -1.909 RESID 6 (L): CB 38.429 38.429 41.442 -3.013 RESID 7 (D): N 116.164 116.164 116.425 -0.261 RESID 7 (D): HA 4.294 4.294 4.634 -0.340 RESID 7 (D): C 174.240 174.240 176.219 -1.979 RESID 7 (D): CA 53.201 53.201 54.185 -0.984 RESID 7 (D): CB 37.826 37.826 40.383 -2.557 RESID 7 (D): H 7.488 7.488 7.969 -0.481 RESID 8 (E): N 116.711 116.711 118.563 -1.852 RESID 8 (E): HA 4.296 4.296 4.402 -0.106 RESID 8 (E): C 173.322 173.322 177.058 -3.736 RESID 8 (E): CA 53.231 53.231 56.944 -3.713 RESID 8 (E): CB 27.333 27.333 31.302 -3.969 RESID 8 (E): H 7.496 7.496 7.866 -0.370 RESID 9 (L): N 117.751 117.751 120.153 -2.402 RESID 9 (L): HA 4.313 4.313 4.650 -0.337 RESID 9 (L): C 171.541 171.541 174.917 -3.376 RESID 9 (L): CA 49.264 49.264 52.907 -3.643 RESID 9 (L): CB 38.581 38.581 40.752 -2.171 RESID 9 (L): H 6.803 6.803 7.634 -0.831 RESID 10 (P): HA 4.311 4.311 4.352 -0.041 RESID 10 (P): C 174.746 174.746 177.332 -2.586 RESID 10 (P): CA 60.083 60.083 62.793 -2.710 RESID 10 (P): CB 29.131 29.131 32.598 -3.467 RESID 11 (E): N 125.693 125.693 121.410 4.283 RESID 11 (E): HA 3.854 3.854 4.071 -0.217 RESID 11 (E): C 175.180 175.180 178.631 -3.451 RESID 11 (E): CA 57.035 57.035 59.412 -2.377 RESID 11 (E): CB 26.761 26.761 29.479 -2.718 RESID 11 (E): H 8.777 8.777 8.840 -0.063 RESID 12 (S): N 111.734 111.734 115.233 -3.499 RESID 12 (S): HA 3.884 3.884 4.270 -0.386 RESID 12 (S): C 173.687 173.687 176.560 -2.873 RESID 12 (S): CA 58.230 58.230 60.982 -2.752 RESID 12 (S): CB 58.977 58.977 62.704 -3.727 RESID 12 (S): H 8.563 8.563 8.287 0.276 RESID 13 (L): N 122.925 122.925 120.633 2.292 RESID 13 (L): HA 4.081 4.081 4.241 -0.160 RESID 13 (L): C 175.385 175.385 178.480 -3.095 RESID 13 (L): CA 54.057 54.057 56.414 -2.357 RESID 13 (L): CB 39.498 39.498 42.072 -2.574 RESID 13 (L): H 6.828 6.828 7.839 -1.011 RESID 14 (S): N 114.839 114.839 115.649 -0.810 RESID 14 (S): HA 3.585 3.585 4.088 -0.503 RESID 14 (S): C 175.435 175.435 176.701 -1.266 RESID 14 (S): CA 58.835 58.835 61.822 -2.987 RESID 14 (S): CB 59.345 59.345 62.822 -3.477 RESID 14 (S): H 8.266 8.266 7.826 0.440 RESID 15 (R): N 121.474 121.474 120.237 1.237 RESID 15 (R): HA 3.897 3.897 4.083 -0.186 RESID 15 (R): C 176.749 176.749 178.772 -2.023 RESID 15 (R): CA 56.827 56.827 59.102 -2.276 RESID 15 (R): CB 27.154 27.154 29.981 -2.827 RESID 15 (R): H 8.385 8.385 7.674 0.711 RESID 16 (K): N 119.494 119.494 119.947 -0.453 RESID 16 (K): HA 3.947 3.947 4.182 -0.235 RESID 16 (K): C 177.319 177.319 178.952 -1.633 RESID 16 (K): CA 57.412 57.412 58.719 -1.308 RESID 16 (K): CB 30.432 30.432 32.295 -1.863 RESID 16 (K): H 7.269 7.269 7.679 -0.410 RESID 17 (I): N 120.972 120.972 120.229 0.743 RESID 17 (I): HA 2.813 2.813 3.877 -1.064 RESID 17 (I): C 175.324 175.324 177.644 -2.320 RESID 17 (I): CA 63.012 63.012 64.959 -1.947 RESID 17 (I): CB 34.710 34.710 38.001 -3.291 RESID 17 (I): H 7.993 7.993 7.686 0.307 RESID 18 (G): N 106.894 106.894 106.513 0.381 RESID 18 (G): C 173.161 173.161 176.392 -3.231 RESID 18 (G): CA 44.450 44.450 47.595 -3.145 RESID 18 (G): H 8.259 8.259 8.758 -0.499 RESID 19 (T): N 113.696 113.696 116.298 -2.602 RESID 19 (T): HA 3.946 3.946 4.224 -0.278 RESID 19 (T): C 173.081 173.081 175.829 -2.748 RESID 19 (T): CA 62.984 62.984 65.079 -2.095 RESID 19 (T): CB 66.403 66.403 68.926 -2.523 RESID 19 (T): H 7.502 7.502 7.521 -0.019 RESID 20 (V): N 123.120 123.120 120.640 2.480 RESID 20 (V): HA 3.649 3.649 4.023 -0.374 RESID 20 (V): C 174.858 174.858 177.796 -2.938 RESID 20 (V): CA 62.761 62.761 64.615 -1.854 RESID 20 (V): CB 29.222 29.222 32.105 -2.883 RESID 20 (V): H 7.168 7.168 7.323 -0.155 RESID 21 (V): N 119.729 119.729 120.460 -0.731 RESID 21 (V): HA 3.541 3.541 3.763 -0.222 RESID 21 (V): C 174.410 174.410 177.123 -2.713 RESID 21 (V): CA 61.966 61.966 66.160 -4.194 RESID 21 (V): CB 29.360 29.360 31.452 -2.092 RESID 21 (V): H 8.129 8.129 8.656 -0.527 RESID 22 (R): N 116.239 116.239 118.657 -2.418 RESID 22 (R): HA 3.952 3.952 4.060 -0.108 RESID 22 (R): C 174.899 174.899 177.749 -2.850 RESID 22 (R): CA 56.097 56.097 58.930 -2.833 RESID 22 (R): CB 27.473 27.473 30.136 -2.663 RESID 22 (R): H 7.633 7.633 7.744 -0.111 RESID 23 (V): N 115.006 115.006 117.361 -2.355 RESID 23 (V): HA 3.995 3.995 3.935 0.060 RESID 23 (V): C 173.187 173.187 176.588 -3.401 RESID 23 (V): CA 61.107 61.107 65.334 -4.227 RESID 23 (V): CB 29.977 29.977 32.816 -2.839 RESID 23 (V): H 6.886 6.886 7.643 -0.757 RESID 24 (L): N 120.940 120.940 119.929 1.011 RESID 24 (L): HA 4.930 4.930 4.841 0.089 RESID 24 (L): C 171.363 171.363 175.086 -3.723 RESID 24 (L): CA 48.752 48.752 51.870 -3.118 RESID 24 (L): CB 40.669 40.669 42.646 -1.977 RESID 24 (L): H 8.338 8.338 7.381 0.957 RESID 25 (P): HA 4.767 4.767 4.494 0.273 RESID 25 (P): C 176.742 176.742 178.169 -1.427 RESID 25 (P): CA 63.453 63.453 65.122 -1.669 RESID 25 (P): CB 29.004 29.004 31.916 -2.912 RESID 26 (S): N 111.726 111.726 113.984 -2.258 RESID 26 (S): HA 4.422 4.422 4.296 0.126 RESID 26 (S): C 172.811 172.811 176.601 -3.790 RESID 26 (S): CA 57.331 57.331 59.913 -2.582 RESID 26 (S): CB 59.552 59.552 62.438 -2.886 RESID 26 (S): H 8.279 8.279 8.590 -0.311 RESID 27 (S): N 116.503 116.503 120.094 -3.591 RESID 27 (S): HA 4.103 4.103 4.070 0.033 RESID 27 (S): C 174.324 174.324 176.351 -2.027 RESID 27 (S): CA 58.661 58.661 60.971 -2.310 RESID 27 (S): CB 61.593 61.593 62.830 -1.237 RESID 27 (S): H 8.642 8.642 7.977 0.665 RESID 28 (L): N 126.322 126.322 122.231 4.091 RESID 28 (L): HA 4.281 4.281 4.130 0.151 RESID 28 (L): C 175.385 175.385 177.595 -2.210 RESID 28 (L): CA 56.992 56.992 57.776 -0.784 RESID 28 (L): CB 38.241 38.241 41.855 -3.614 RESID 28 (L): H 7.634 7.634 7.800 -0.166 RESID 29 (E): N 114.812 114.812 118.808 -3.996 RESID 29 (E): HA 4.230 4.230 3.856 0.374 RESID 29 (E): C 175.711 175.711 179.132 -3.421 RESID 29 (E): CA 56.205 56.205 59.261 -3.056 RESID 29 (E): CB 26.903 26.903 29.456 -2.553 RESID 29 (E): H 8.283 8.283 7.620 0.663 RESID 30 (I): N 121.972 121.972 119.367 2.605 RESID 30 (I): HA 3.773 3.773 3.662 0.111 RESID 30 (I): C 175.177 175.177 177.842 -2.665 RESID 30 (I): CA 62.116 62.116 64.646 -2.530 RESID 30 (I): CB 35.018 35.018 37.814 -2.796 RESID 30 (I): H 7.477 7.477 8.215 -0.738 RESID 31 (F): N 117.727 117.727 118.823 -1.096 RESID 31 (F): HA 4.208 4.208 4.200 0.008 RESID 31 (F): C 174.731 174.731 177.819 -3.088 RESID 31 (F): CA 61.035 61.035 59.914 1.121 RESID 31 (F): CB 36.224 36.224 37.923 -1.699 RESID 31 (F): H 8.137 8.137 7.029 1.108 RESID 32 (E): N 118.271 118.271 119.947 -1.676 RESID 32 (E): HA 2.721 2.721 4.240 -1.519 RESID 32 (E): C 174.785 174.785 178.304 -3.519 RESID 32 (E): CA 57.304 57.304 60.352 -3.048 RESID 32 (E): CB 26.997 26.997 29.322 -2.325 RESID 32 (E): H 8.249 8.249 8.842 -0.593 RESID 33 (E): N 119.678 119.678 118.470 1.208 RESID 33 (E): HA 3.887 3.887 3.989 -0.102 RESID 33 (E): C 176.760 176.760 179.042 -2.282 RESID 33 (E): CA 57.241 57.241 58.264 -1.023 RESID 33 (E): CB 26.806 26.806 29.424 -2.618 RESID 33 (E): H 7.971 7.971 7.590 0.381 RESID 34 (L): N 120.144 120.144 121.691 -1.547 RESID 34 (L): HA 4.280 4.280 4.040 0.240 RESID 34 (L): C 174.327 174.327 178.687 -4.360 RESID 34 (L): CA 55.502 55.502 57.925 -2.423 RESID 34 (L): CB 39.354 39.354 42.169 -2.815 RESID 34 (L): H 8.278 8.278 7.649 0.629 RESID 35 (Y): N 119.703 119.703 117.531 2.172 RESID 35 (Y): HA 4.070 4.070 4.132 -0.062 RESID 35 (Y): C 173.298 173.298 177.353 -4.055 RESID 35 (Y): CA 59.098 59.098 60.369 -1.271 RESID 35 (Y): CB 36.534 36.534 37.501 -0.967 RESID 35 (Y): H 8.417 8.417 8.276 0.141 RESID 36 (K): N 115.392 115.392 118.318 -2.926 RESID 36 (K): HA 3.621 3.621 3.927 -0.306 RESID 36 (K): C 176.456 176.456 178.546 -2.090 RESID 36 (K): CA 57.011 57.011 58.252 -1.240 RESID 36 (K): CB 29.694 29.694 32.218 -2.524 RESID 36 (K): H 8.441 8.441 6.838 1.603 RESID 37 (Y): N 120.325 120.325 120.330 -0.005 RESID 37 (Y): HA 4.078 4.078 4.113 -0.035 RESID 37 (Y): C 175.043 175.043 176.960 -1.917 RESID 37 (Y): CA 58.971 58.971 61.067 -2.096 RESID 37 (Y): CB 35.875 35.875 38.663 -2.788 RESID 37 (Y): H 8.344 8.344 7.739 0.605 RESID 38 (A): N 121.802 121.802 120.630 1.172 RESID 38 (A): HA 3.746 3.746 4.202 -0.456 RESID 38 (A): C 175.962 175.962 178.758 -2.796 RESID 38 (A): CA 51.780 51.780 54.469 -2.689 RESID 38 (A): CB 17.381 17.381 18.066 -0.685 RESID 38 (A): H 8.291 8.291 8.211 0.080 RESID 39 (L): N 116.563 116.563 116.831 -0.268 RESID 39 (L): HA 3.820 3.820 4.179 -0.359 RESID 39 (L): C 176.020 176.020 178.656 -2.636 RESID 39 (L): CA 54.011 54.011 57.245 -3.234 RESID 39 (L): CB 39.796 39.796 42.059 -2.263 RESID 39 (L): H 7.865 7.865 7.393 0.472 RESID 40 (N): N 115.561 115.561 116.841 -1.280 RESID 40 (N): HA 4.436 4.436 4.526 -0.090 RESID 40 (N): C 173.390 173.390 176.919 -3.529 RESID 40 (N): CA 51.492 51.492 55.739 -4.247 RESID 40 (N): CB 36.401 36.401 39.140 -2.739 RESID 40 (N): H 7.467 7.467 7.537 -0.070 RESID 41 (E): N 120.609 120.609 119.335 1.274 RESID 41 (E): HA 3.986 3.986 4.006 -0.020 RESID 41 (E): C 174.161 174.161 177.057 -2.896 RESID 41 (E): CA 54.775 54.775 58.554 -3.779 RESID 41 (E): CB 27.094 27.094 28.970 -1.876 RESID 41 (E): H 7.817 7.817 7.782 0.035 RESID 42 (N): N 118.453 118.453 116.510 1.943 RESID 42 (N): HA 4.618 4.618 4.431 0.187 RESID 42 (N): C 172.912 172.912 175.861 -2.949 RESID 42 (N): CA 50.988 50.988 53.759 -2.771 RESID 42 (N): CB 36.267 36.267 37.972 -1.706 RESID 42 (N): H 8.087 8.087 7.769 0.318 RESID 43 (S): N 115.581 115.581 113.455 2.126 RESID 43 (S): HA 4.292 4.292 4.161 0.131 RESID 43 (S): C 172.136 172.136 173.439 -1.303 RESID 43 (S): CA 56.202 56.202 58.951 -2.749 RESID 43 (S): CB 60.909 60.909 63.376 -2.467 RESID 43 (S): H 8.062 8.062 7.923 0.139 RESID 44 (N): N 120.517 120.517 119.176 1.341 RESID 44 (N): HA 4.617 4.617 4.803 -0.186 RESID 44 (N): C 172.545 172.545 173.361 -0.816 RESID 44 (N): CA 51.174 51.174 53.746 -2.572 RESID 44 (N): CB 36.208 36.208 38.884 -2.676 RESID 44 (N): H 8.329 8.329 8.485 -0.156 RESID 45 (D): N 120.294 120.294 118.696 1.598 RESID 45 (D): HA 4.500 4.500 4.652 -0.152 RESID 45 (D): C 173.835 173.835 176.279 -2.444 RESID 45 (D): CA 52.030 52.030 54.571 -2.541 RESID 45 (D): CB 38.326 38.326 40.193 -1.867 RESID 45 (D): H 8.220 8.220 8.293 -0.073 RESID 46 (R): N 121.139 121.139 122.720 -1.581 RESID 46 (R): HA 4.274 4.274 4.627 -0.353 RESID 46 (R): C 174.032 174.032 175.302 -1.270 RESID 46 (R): CA 53.425 53.425 55.602 -2.176 RESID 46 (R): CB 27.615 27.615 30.499 -2.884 RESID 46 (R): H 8.180 8.180 8.268 -0.088 RESID 47 (S): N 116.289 116.289 119.680 -3.391 RESID 47 (S): HA 4.269 4.269 4.742 -0.473 RESID 47 (S): C 172.337 172.337 174.906 -2.569 RESID 47 (S): CA 56.379 56.379 58.122 -1.743 RESID 47 (S): CB 60.970 60.970 64.914 -3.944 RESID 47 (S): H 8.236 8.236 8.722 -0.486 RESID 48 (E): N 122.019 122.019 127.058 -5.039 RESID 48 (E): HA 4.134 4.134 4.362 -0.228 RESID 48 (E): C 174.002 174.002 175.676 -1.674 RESID 48 (E): CA 54.285 54.285 55.558 -1.273 RESID 48 (E): CB 27.192 27.192 29.258 -2.066 RESID 48 (E): H 8.423 8.423 8.919 -0.496 RESID 49 (H): N 119.075 119.075 121.842 -2.767 RESID 49 (H): HA 4.486 4.486 4.784 -0.298 RESID 49 (H): C 172.663 172.663 174.300 -1.637 RESID 49 (H): CA 53.775 53.775 56.044 -2.269 RESID 49 (H): CB 27.714 27.714 29.161 -1.447 RESID 49 (H): H 8.117 8.117 8.015 0.102 RESID 50 (H): N 119.483 119.483 122.554 -3.071 RESID 50 (H): HA 4.538 4.538 4.826 -0.288 RESID 50 (H): C 172.355 172.355 174.346 -1.991 RESID 50 (H): CA 53.433 53.433 54.910 -1.477 RESID 50 (H): CB 27.694 27.694 30.974 -3.280 RESID 50 (H): H 8.068 8.068 8.297 -0.229 RESID 51 (K): N 122.136 122.136 121.464 0.672 RESID 51 (K): HA 4.215 4.215 4.259 -0.044 RESID 51 (K): C 173.474 173.474 175.332 -1.858 RESID 51 (K): CA 53.445 53.445 56.333 -2.888 RESID 51 (K): CB 30.329 30.329 33.311 -2.982 RESID 51 (K): H 8.121 8.121 8.878 -0.757 RESID 52 (K): N 124.022 124.022 122.683 1.339 RESID 52 (K): HA 4.508 4.508 4.607 -0.099 RESID 52 (K): C 171.685 171.685 174.677 -2.992 RESID 52 (K): CA 51.516 51.516 53.834 -2.318 RESID 52 (K): CB 29.818 29.818 32.986 -3.168 RESID 52 (K): H 8.262 8.262 8.394 -0.132 RESID 53 (P): HA 4.340 4.340 4.384 -0.044 RESID 53 (P): C 173.830 173.830 175.688 -1.858 RESID 53 (P): CA 60.496 60.496 62.988 -2.492 RESID 53 (P): CB 29.444 29.444 30.440 -0.996 RESID 54 (R): N 121.870 121.870 119.547 2.323 RESID 54 (R): HA 4.279 4.279 4.579 -0.300 RESID 54 (R): C 173.560 173.560 174.491 -0.931 RESID 54 (R): CA 53.172 53.172 55.947 -2.775 RESID 54 (R): CB 28.273 28.273 31.254 -2.981 RESID 54 (R): H 8.396 8.396 8.445 -0.049 RESID 55 (I): N 122.683 122.683 121.128 1.555 RESID 55 (I): HA 4.117 4.117 4.272 -0.155 RESID 55 (I): C 173.034 173.034 176.594 -3.560 RESID 55 (I): CA 58.378 58.378 60.976 -2.598 RESID 55 (I): CB 36.113 36.113 38.477 -2.364 RESID 55 (I): H 8.258 8.258 8.744 -0.486 RESID 56 (D): N 123.975 123.975 120.233 3.742 RESID 56 (D): HA 4.581 4.581 4.778 -0.197 RESID 56 (D): C 172.780 172.780 176.787 -4.007 RESID 56 (D): CA 51.525 51.525 54.937 -3.412 RESID 56 (D): CB 38.460 38.460 41.719 -3.259 RESID 56 (D): H 8.364 8.364 8.191 0.173 RESID 57 (D): N 121.471 121.471 119.510 1.961 RESID 57 (D): HA 4.563 4.563 4.869 -0.306 RESID 57 (D): C 173.851 173.851 175.400 -1.549 RESID 57 (D): CA 51.586 51.586 53.200 -1.614 RESID 57 (D): CB 38.468 38.468 42.672 -4.204 RESID 57 (D): H 8.393 8.393 8.120 0.273 RESID 58 (S): N 116.207 116.207 114.643 1.564 RESID 58 (S): C 172.389 172.389 174.102 -1.713 RESID 58 (S): CA 56.129 56.129 58.426 -2.297 RESID 58 (S): CB 60.945 60.945 64.552 -3.607 RESID 58 (S): H 8.331 8.331 8.551 -0.220 RESID 59 (S): N 117.805 117.805 116.287 1.518 RESID 59 (S): C 171.778 171.778 173.044 -1.266 RESID 59 (S): CA 56.290 56.290 59.066 -2.776 RESID 59 (S): CB 60.930 60.930 63.512 -2.582 RESID 59 (S): H 8.334 8.334 8.585 -0.251 RESID 60 (D): N 122.124 122.124 122.041 0.083 RESID 60 (D): HA 4.512 4.512 4.946 -0.434 RESID 60 (D): C 173.550 173.550 175.499 -1.949 RESID 60 (D): CA 51.916 51.916 54.202 -2.286 RESID 60 (D): CB 38.264 38.264 41.095 -2.831 RESID 60 (D): H 8.278 8.278 8.261 0.017 RESID 61 (L): N 121.450 121.450 123.233 -1.783 RESID 61 (L): HA 4.223 4.223 4.504 -0.281 RESID 61 (L): C 174.603 174.603 176.156 -1.553 RESID 61 (L): CA 52.640 52.640 54.650 -2.010 RESID 61 (L): CB 39.502 39.502 42.905 -3.403 RESID 61 (L): H 7.931 7.931 8.215 -0.284 RESID 62 (L): N 122.042 122.042 120.996 1.046 RESID 62 (L): HA 4.273 4.273 4.522 -0.249 RESID 62 (L): C 174.372 174.372 176.063 -1.691 RESID 62 (L): CA 52.339 52.339 55.263 -2.924 RESID 62 (L): CB 39.426 39.426 42.737 -3.312 RESID 62 (L): H 8.023 8.023 8.534 -0.511 RESID 63 (K): N 122.782 122.782 121.709 1.073 RESID 63 (K): HA 4.349 4.349 4.595 -0.246 RESID 63 (K): C 173.936 173.936 176.265 -2.329 RESID 63 (K): CA 53.305 53.305 56.463 -3.158 RESID 63 (K): CB 30.305 30.305 32.438 -2.133 RESID 63 (K): H 8.145 8.145 8.679 -0.534 RESID 64 (T): N 115.478 115.478 115.562 -0.084 RESID 64 (T): HA 4.298 4.298 4.326 -0.028 RESID 64 (T): C 171.473 171.473 174.033 -2.560 RESID 64 (T): CA 58.943 58.943 62.989 -4.045 RESID 64 (T): CB 67.038 67.038 69.379 -2.341 RESID 64 (T): H 8.196 8.196 8.268 -0.072 RESID 65 (D): N 122.013 122.013 120.483 1.530 RESID 65 (D): C 173.191 173.191 174.778 -1.587 RESID 65 (D): CA 51.628 51.628 53.598 -1.970 RESID 65 (D): CB 38.495 38.495 42.141 -3.646 RESID 65 (D): H 8.307 8.307 7.831 0.476 RESID 66 (E): N 121.260 121.260 122.368 -1.108 RESID 66 (E): HA 4.235 4.235 4.740 -0.505 RESID 66 (E): C 172.706 172.706 176.174 -3.468 RESID 66 (E): CA 53.881 53.881 56.058 -2.177 RESID 66 (E): CB 27.731 27.731 30.875 -3.144 RESID 66 (E): H 8.216 8.216 8.616 -0.400 N HA C CA CB H RESID 1 (M): 1.476 -0.180 -2.744 -2.655 -4.039 0.070 RESID 2 (S): 4.034 -0.092 -1.398 -2.362 -3.118 0.557 RESID 3 (K): 1.210 0.331 -1.481 -3.258 -1.724 -0.120 RESID 4 (L): 4.881 -0.289 -0.460 -3.382 -2.853 0.407 RESID 5 (F): 6.841 -0.329 ----- -0.999 -2.938 1.254 RESID 6 (L): ----- -1.232 -0.321 -1.909 -3.013 ----- RESID 7 (D): -0.261 -0.340 -1.979 -0.984 -2.557 -0.481 RESID 8 (E): -1.852 -0.106 -3.736 -3.713 -3.969 -0.370 RESID 9 (L): -2.402 -0.337 -3.376 -3.643 -2.171 -0.831 RESID 10 (P): ----- -0.041 -2.586 -2.710 -3.467 ----- RESID 11 (E): 4.283 -0.217 -3.451 -2.377 -2.718 -0.063 RESID 12 (S): -3.499 -0.386 -2.873 -2.752 -3.727 0.276 RESID 13 (L): 2.292 -0.160 -3.095 -2.357 -2.574 -1.011 RESID 14 (S): -0.810 -0.503 -1.266 -2.987 -3.477 0.440 RESID 15 (R): 1.237 -0.186 -2.023 -2.276 -2.827 0.711 RESID 16 (K): -0.453 -0.235 -1.633 -1.308 -1.863 -0.410 RESID 17 (I): 0.743 -1.064 -2.320 -1.947 -3.291 0.307 RESID 18 (G): 0.381 ----- -3.231 -3.145 ----- -0.499 RESID 19 (T): -2.602 -0.278 -2.748 -2.095 -2.523 -0.019 RESID 20 (V): 2.480 -0.374 -2.938 -1.854 -2.883 -0.155 RESID 21 (V): -0.731 -0.222 -2.713 -4.194 -2.092 -0.527 RESID 22 (R): -2.418 -0.108 -2.850 -2.833 -2.663 -0.111 RESID 23 (V): -2.355 0.060 -3.401 -4.227 -2.839 -0.757 RESID 24 (L): 1.011 0.089 -3.723 -3.118 -1.977 0.957 RESID 25 (P): ----- 0.273 -1.427 -1.669 -2.912 ----- RESID 26 (S): -2.258 0.126 -3.790 -2.582 -2.886 -0.311 RESID 27 (S): -3.591 0.033 -2.027 -2.310 -1.237 0.665 RESID 28 (L): 4.091 0.151 -2.210 -0.784 -3.614 -0.166 RESID 29 (E): -3.996 0.374 -3.421 -3.056 -2.553 0.663 RESID 30 (I): 2.605 0.111 -2.665 -2.530 -2.796 -0.738 RESID 31 (F): -1.096 0.008 -3.088 1.121 -1.699 1.108 RESID 32 (E): -1.676 -1.519 -3.519 -3.048 -2.325 -0.593 RESID 33 (E): 1.208 -0.102 -2.282 -1.023 -2.618 0.381 RESID 34 (L): -1.547 0.240 -4.360 -2.423 -2.815 0.629 RESID 35 (Y): 2.172 -0.062 -4.055 -1.271 -0.967 0.141 RESID 36 (K): -2.926 -0.306 -2.090 -1.240 -2.524 1.603 RESID 37 (Y): -0.005 -0.035 -1.917 -2.096 -2.788 0.605 RESID 38 (A): 1.172 -0.456 -2.796 -2.689 -0.685 0.080 RESID 39 (L): -0.268 -0.359 -2.636 -3.234 -2.263 0.472 RESID 40 (N): -1.280 -0.090 -3.529 -4.247 -2.739 -0.070 RESID 41 (E): 1.274 -0.020 -2.896 -3.779 -1.876 0.035 RESID 42 (N): 1.943 0.187 -2.949 -2.771 -1.706 0.318 RESID 43 (S): 2.126 0.131 -1.303 -2.749 -2.467 0.139 RESID 44 (N): 1.341 -0.186 -0.816 -2.572 -2.676 -0.156 RESID 45 (D): 1.598 -0.152 -2.444 -2.541 -1.867 -0.073 RESID 46 (R): -1.581 -0.353 -1.270 -2.176 -2.884 -0.088 RESID 47 (S): -3.391 -0.473 -2.569 -1.743 -3.944 -0.486 RESID 48 (E): -5.039 -0.228 -1.674 -1.273 -2.066 -0.496 RESID 49 (H): -2.767 -0.298 -1.637 -2.269 -1.447 0.102 RESID 50 (H): -3.071 -0.288 -1.991 -1.477 -3.280 -0.229 RESID 51 (K): 0.672 -0.044 -1.858 -2.888 -2.982 -0.757 RESID 52 (K): 1.339 -0.099 -2.992 -2.318 -3.168 -0.132 RESID 53 (P): ----- -0.044 -1.858 -2.492 -0.996 ----- RESID 54 (R): 2.323 -0.300 -0.931 -2.775 -2.981 -0.049 RESID 55 (I): 1.555 -0.155 -3.560 -2.598 -2.364 -0.486 RESID 56 (D): 3.742 -0.197 -4.007 -3.412 -3.259 0.173 RESID 57 (D): 1.961 -0.306 -1.549 -1.614 -4.204 0.273 RESID 58 (S): 1.564 ----- -1.713 -2.297 -3.607 -0.220 RESID 59 (S): 1.518 ----- -1.266 -2.776 -2.582 -0.251 RESID 60 (D): 0.083 -0.434 -1.949 -2.286 -2.831 0.017 RESID 61 (L): -1.783 -0.281 -1.553 -2.010 -3.403 -0.284 RESID 62 (L): 1.046 -0.249 -1.691 -2.924 -3.312 -0.511 RESID 63 (K): 1.073 -0.246 -2.329 -3.158 -2.133 -0.534 RESID 64 (T): -0.084 -0.028 -2.560 -4.045 -2.341 -0.072 RESID 65 (D): 1.530 ----- -1.587 -1.970 -3.646 0.476 RESID 66 (E): -1.108 -0.505 -3.468 -2.177 -3.144 -0.400 DATA CS_STAT_INFO N RMS: 2.405 ppm Count: 62 Average Difference: -0.225 +/- 2.414 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 64 Average Difference: 0.192 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 2.571 ppm Count: 66 Average Difference: 2.404 +/- 0.920 ppm DATA CS_STAT_INFO CA RMS: 2.607 ppm Count: 67 Average Difference: 2.443 +/- 0.918 ppm DATA CS_STAT_INFO CB RMS: 2.785 ppm Count: 66 Average Difference: 2.684 +/- 0.751 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 62 Average Difference: -0.007 +/- 0.526 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 0 (M): C 173.346 173.346 176.832 -3.486 RESID 0 (M): CA 52.930 52.930 56.641 -3.711 RESID 0 (M): CB 29.966 29.966 33.496 -3.530 RESID 1 (M): N 121.822 121.822 117.154 4.668 RESID 1 (M): HA 4.378 4.378 4.771 -0.393 RESID 1 (M): C 173.585 173.585 174.907 -1.322 RESID 1 (M): CA 52.943 52.943 54.782 -1.839 RESID 1 (M): CB 30.112 30.112 35.091 -4.979 RESID 1 (M): H 8.553 8.553 7.649 0.904 RESID 2 (S): N 117.291 117.291 115.800 1.491 RESID 2 (S): HA 4.402 4.402 4.694 -0.292 RESID 2 (S): C 171.427 171.427 173.552 -2.125 RESID 2 (S): CA 55.920 55.920 58.000 -2.080 RESID 2 (S): CB 61.033 61.033 63.459 -2.426 RESID 2 (S): H 8.337 8.337 8.406 -0.069 RESID 3 (K): N 121.932 121.932 128.284 -6.352 RESID 3 (K): HA 4.282 4.282 4.430 -0.148 RESID 3 (K): C 173.822 173.822 176.356 -2.534 RESID 3 (K): CA 53.556 53.556 55.687 -2.131 RESID 3 (K): CB 30.569 30.569 33.045 -2.477 RESID 3 (K): H 8.216 8.216 8.376 -0.160 RESID 4 (L): N 123.131 123.131 124.437 -1.306 RESID 4 (L): HA 4.310 4.310 4.421 -0.111 RESID 4 (L): C 176.226 176.226 178.311 -2.085 RESID 4 (L): CA 52.753 52.753 54.539 -1.786 RESID 4 (L): CB 39.626 39.626 43.562 -3.936 RESID 4 (L): H 8.301 8.301 8.445 -0.144 RESID 5 (F): N 122.547 122.547 118.963 3.584 RESID 5 (F): HA 4.313 4.313 4.360 -0.047 RESID 5 (F): CA 56.963 56.963 60.624 -3.661 RESID 5 (F): CB 35.205 35.205 37.832 -2.627 RESID 5 (F): H 8.764 8.764 8.485 0.279 RESID 6 (L): HA 3.079 3.079 4.042 -0.963 RESID 6 (L): C 175.830 175.830 177.061 -1.231 RESID 6 (L): CA 54.075 54.075 56.016 -1.941 RESID 6 (L): CB 38.429 38.429 39.806 -1.377 RESID 7 (D): N 116.164 116.164 117.485 -1.321 RESID 7 (D): HA 4.294 4.294 4.382 -0.088 RESID 7 (D): C 174.240 174.240 177.602 -3.362 RESID 7 (D): CA 53.201 53.201 56.442 -3.241 RESID 7 (D): CB 37.826 37.826 40.966 -3.140 RESID 7 (D): H 7.488 7.488 7.412 0.076 RESID 8 (E): N 116.711 116.711 116.846 -0.135 RESID 8 (E): HA 4.296 4.296 4.280 0.016 RESID 8 (E): C 173.322 173.322 177.374 -4.052 RESID 8 (E): CA 53.231 53.231 56.418 -3.187 RESID 8 (E): CB 27.333 27.333 30.379 -3.046 RESID 8 (E): H 7.496 7.496 7.684 -0.188 RESID 9 (L): N 117.751 117.751 121.436 -3.685 RESID 9 (L): HA 4.313 4.313 4.236 0.077 RESID 9 (L): C 171.541 171.541 175.019 -3.478 RESID 9 (L): CA 49.264 49.264 53.959 -4.695 RESID 9 (L): CB 38.581 38.581 41.502 -2.921 RESID 9 (L): H 6.803 6.803 7.121 -0.318 RESID 10 (P): HA 4.311 4.311 4.350 -0.039 RESID 10 (P): C 174.746 174.746 177.931 -3.185 RESID 10 (P): CA 60.083 60.083 63.022 -2.939 RESID 10 (P): CB 29.131 29.131 32.423 -3.292 RESID 11 (E): N 125.693 125.693 124.095 1.598 RESID 11 (E): HA 3.854 3.854 3.846 0.008 RESID 11 (E): C 175.180 175.180 178.757 -3.577 RESID 11 (E): CA 57.035 57.035 60.038 -3.003 RESID 11 (E): CB 26.761 26.761 29.434 -2.673 RESID 11 (E): H 8.777 8.777 8.921 -0.144 RESID 12 (S): N 111.734 111.734 114.698 -2.964 RESID 12 (S): HA 3.884 3.884 4.223 -0.339 RESID 12 (S): C 173.687 173.687 176.346 -2.659 RESID 12 (S): CA 58.230 58.230 61.300 -3.071 RESID 12 (S): CB 58.977 58.977 62.783 -3.806 RESID 12 (S): H 8.563 8.563 8.246 0.317 RESID 13 (L): N 122.925 122.925 120.849 2.076 RESID 13 (L): HA 4.081 4.081 4.136 -0.055 RESID 13 (L): C 175.385 175.385 178.163 -2.778 RESID 13 (L): CA 54.057 54.057 57.089 -3.031 RESID 13 (L): CB 39.498 39.498 42.141 -2.643 RESID 13 (L): H 6.828 6.828 7.431 -0.603 RESID 14 (S): N 114.839 114.839 115.291 -0.452 RESID 14 (S): HA 3.585 3.585 3.980 -0.395 RESID 14 (S): C 175.435 175.435 176.913 -1.478 RESID 14 (S): CA 58.835 58.835 61.381 -2.546 RESID 14 (S): CB 59.345 59.345 62.921 -3.576 RESID 14 (S): H 8.266 8.266 8.824 -0.558 RESID 15 (R): N 121.474 121.474 121.531 -0.057 RESID 15 (R): HA 3.897 3.897 4.158 -0.261 RESID 15 (R): C 176.749 176.749 178.571 -1.822 RESID 15 (R): CA 56.827 56.827 58.775 -1.948 RESID 15 (R): CB 27.154 27.154 29.928 -2.774 RESID 15 (R): H 8.385 8.385 7.716 0.669 RESID 16 (K): N 119.494 119.494 120.092 -0.598 RESID 16 (K): HA 3.947 3.947 4.073 -0.126 RESID 16 (K): C 177.319 177.319 179.152 -1.833 RESID 16 (K): CA 57.412 57.412 59.284 -1.872 RESID 16 (K): CB 30.432 30.432 32.240 -1.808 RESID 16 (K): H 7.269 7.269 7.486 -0.217 RESID 17 (I): N 120.972 120.972 119.525 1.447 RESID 17 (I): HA 2.813 2.813 3.793 -0.980 RESID 17 (I): C 175.324 175.324 177.680 -2.356 RESID 17 (I): CA 63.012 63.012 64.891 -1.879 RESID 17 (I): CB 34.710 34.710 37.936 -3.226 RESID 17 (I): H 7.993 7.993 8.223 -0.230 RESID 18 (G): N 106.894 106.894 106.875 0.019 RESID 18 (G): C 173.161 173.161 176.059 -2.898 RESID 18 (G): CA 44.450 44.450 47.496 -3.046 RESID 18 (G): H 8.259 8.259 8.221 0.038 RESID 19 (T): N 113.696 113.696 116.040 -2.344 RESID 19 (T): HA 3.946 3.946 4.129 -0.183 RESID 19 (T): C 173.081 173.081 175.990 -2.909 RESID 19 (T): CA 62.984 62.984 65.404 -2.420 RESID 19 (T): CB 66.403 66.403 68.793 -2.390 RESID 19 (T): H 7.502 7.502 7.545 -0.043 RESID 20 (V): N 123.120 123.120 119.896 3.224 RESID 20 (V): HA 3.649 3.649 4.001 -0.352 RESID 20 (V): C 174.858 174.858 178.126 -3.268 RESID 20 (V): CA 62.761 62.761 64.663 -1.902 RESID 20 (V): CB 29.222 29.222 31.930 -2.708 RESID 20 (V): H 7.168 7.168 7.290 -0.122 RESID 21 (V): N 119.729 119.729 119.669 0.060 RESID 21 (V): HA 3.541 3.541 3.817 -0.276 RESID 21 (V): C 174.410 174.410 177.521 -3.111 RESID 21 (V): CA 61.966 61.966 64.891 -2.925 RESID 21 (V): CB 29.360 29.360 30.750 -1.390 RESID 21 (V): H 8.129 8.129 8.602 -0.473 RESID 22 (R): N 116.239 116.239 118.786 -2.547 RESID 22 (R): HA 3.952 3.952 4.070 -0.118 RESID 22 (R): C 174.899 174.899 177.667 -2.768 RESID 22 (R): CA 56.097 56.097 58.547 -2.450 RESID 22 (R): CB 27.473 27.473 30.121 -2.648 RESID 22 (R): H 7.633 7.633 7.579 0.054 RESID 23 (V): N 115.006 115.006 117.749 -2.743 RESID 23 (V): HA 3.995 3.995 3.982 0.013 RESID 23 (V): C 173.187 173.187 176.695 -3.508 RESID 23 (V): CA 61.107 61.107 64.331 -3.224 RESID 23 (V): CB 29.977 29.977 32.526 -2.549 RESID 23 (V): H 6.886 6.886 7.528 -0.642 RESID 24 (L): N 120.940 120.940 120.260 0.680 RESID 24 (L): HA 4.930 4.930 4.896 0.034 RESID 24 (L): C 171.363 171.363 175.204 -3.841 RESID 24 (L): CA 48.752 48.752 52.002 -3.251 RESID 24 (L): CB 40.669 40.669 41.790 -1.121 RESID 24 (L): H 8.338 8.338 7.257 1.081 RESID 25 (P): HA 4.767 4.767 4.427 0.340 RESID 25 (P): C 176.742 176.742 178.235 -1.493 RESID 25 (P): CA 63.453 63.453 65.236 -1.783 RESID 25 (P): CB 29.004 29.004 31.876 -2.872 RESID 26 (S): N 111.726 111.726 113.924 -2.198 RESID 26 (S): HA 4.422 4.422 4.300 0.122 RESID 26 (S): C 172.811 172.811 176.610 -3.799 RESID 26 (S): CA 57.331 57.331 59.678 -2.346 RESID 26 (S): CB 59.552 59.552 62.657 -3.105 RESID 26 (S): H 8.279 8.279 8.501 -0.222 RESID 27 (S): N 116.503 116.503 119.985 -3.482 RESID 27 (S): HA 4.103 4.103 4.136 -0.033 RESID 27 (S): C 174.324 174.324 176.333 -2.009 RESID 27 (S): CA 58.661 58.661 61.032 -2.371 RESID 27 (S): CB 61.593 61.593 62.968 -1.375 RESID 27 (S): H 8.642 8.642 7.949 0.693 RESID 28 (L): N 126.322 126.322 121.801 4.521 RESID 28 (L): HA 4.281 4.281 4.269 0.012 RESID 28 (L): C 175.385 175.385 178.175 -2.790 RESID 28 (L): CA 56.992 56.992 58.022 -1.030 RESID 28 (L): CB 38.241 38.241 42.013 -3.772 RESID 28 (L): H 7.634 7.634 8.029 -0.395 RESID 29 (E): N 114.812 114.812 118.385 -3.573 RESID 29 (E): HA 4.230 4.230 4.067 0.163 RESID 29 (E): C 175.711 175.711 179.242 -3.531 RESID 29 (E): CA 56.205 56.205 59.499 -3.294 RESID 29 (E): CB 26.903 26.903 29.259 -2.356 RESID 29 (E): H 8.283 8.283 7.747 0.536 RESID 30 (I): N 121.972 121.972 119.824 2.148 RESID 30 (I): HA 3.773 3.773 3.606 0.167 RESID 30 (I): C 175.177 175.177 178.077 -2.900 RESID 30 (I): CA 62.116 62.116 64.767 -2.651 RESID 30 (I): CB 35.018 35.018 37.517 -2.499 RESID 30 (I): H 7.477 7.477 7.600 -0.123 RESID 31 (F): N 117.727 117.727 118.097 -0.370 RESID 31 (F): HA 4.208 4.208 4.122 0.086 RESID 31 (F): C 174.731 174.731 178.026 -3.295 RESID 31 (F): CA 61.035 61.035 60.754 0.281 RESID 31 (F): CB 36.224 36.224 37.811 -1.587 RESID 31 (F): H 8.137 8.137 7.470 0.667 RESID 32 (E): N 118.271 118.271 120.702 -2.431 RESID 32 (E): HA 2.721 2.721 3.774 -1.053 RESID 32 (E): C 174.785 174.785 179.080 -4.295 RESID 32 (E): CA 57.304 57.304 60.303 -2.999 RESID 32 (E): CB 26.997 26.997 29.392 -2.395 RESID 32 (E): H 8.249 8.249 8.578 -0.329 RESID 33 (E): N 119.678 119.678 119.245 0.433 RESID 33 (E): HA 3.887 3.887 4.098 -0.211 RESID 33 (E): C 176.760 176.760 179.317 -2.557 RESID 33 (E): CA 57.241 57.241 58.854 -1.613 RESID 33 (E): CB 26.806 26.806 29.662 -2.856 RESID 33 (E): H 7.971 7.971 7.656 0.315 RESID 34 (L): N 120.144 120.144 121.988 -1.844 RESID 34 (L): HA 4.280 4.280 4.074 0.206 RESID 34 (L): C 174.327 174.327 178.629 -4.302 RESID 34 (L): CA 55.502 55.502 58.206 -2.704 RESID 34 (L): CB 39.354 39.354 41.291 -1.938 RESID 34 (L): H 8.278 8.278 8.037 0.241 RESID 35 (Y): N 119.703 119.703 120.105 -0.402 RESID 35 (Y): HA 4.070 4.070 4.112 -0.042 RESID 35 (Y): C 173.298 173.298 177.337 -4.039 RESID 35 (Y): CA 59.098 59.098 60.924 -1.826 RESID 35 (Y): CB 36.534 36.534 37.931 -1.397 RESID 35 (Y): H 8.417 8.417 8.759 -0.342 RESID 36 (K): N 115.392 115.392 118.246 -2.854 RESID 36 (K): HA 3.621 3.621 3.393 0.228 RESID 36 (K): C 176.456 176.456 178.295 -1.839 RESID 36 (K): CA 57.011 57.011 57.707 -0.696 RESID 36 (K): CB 29.694 29.694 32.008 -2.314 RESID 36 (K): H 8.441 8.441 7.472 0.969 RESID 37 (Y): N 120.325 120.325 120.956 -0.631 RESID 37 (Y): HA 4.078 4.078 3.980 0.098 RESID 37 (Y): C 175.043 175.043 177.099 -2.056 RESID 37 (Y): CA 58.971 58.971 61.526 -2.555 RESID 37 (Y): CB 35.875 35.875 38.235 -2.360 RESID 37 (Y): H 8.344 8.344 8.007 0.337 RESID 38 (A): N 121.802 121.802 119.844 1.958 RESID 38 (A): HA 3.746 3.746 4.274 -0.527 RESID 38 (A): C 175.962 175.962 179.036 -3.074 RESID 38 (A): CA 51.780 51.780 54.396 -2.616 RESID 38 (A): CB 17.381 17.381 18.173 -0.792 RESID 38 (A): H 8.291 8.291 7.826 0.465 RESID 39 (L): N 116.563 116.563 116.403 0.160 RESID 39 (L): HA 3.820 3.820 4.067 -0.247 RESID 39 (L): C 176.020 176.020 177.977 -1.957 RESID 39 (L): CA 54.011 54.011 56.471 -2.460 RESID 39 (L): CB 39.796 39.796 41.823 -2.027 RESID 39 (L): H 7.865 7.865 7.398 0.467 RESID 40 (N): N 115.561 115.561 116.147 -0.586 RESID 40 (N): HA 4.436 4.436 4.490 -0.054 RESID 40 (N): C 173.390 173.390 177.246 -3.856 RESID 40 (N): CA 51.492 51.492 54.837 -3.345 RESID 40 (N): CB 36.401 36.401 38.979 -2.578 RESID 40 (N): H 7.467 7.467 7.657 -0.190 RESID 41 (E): N 120.609 120.609 120.256 0.353 RESID 41 (E): HA 3.986 3.986 3.880 0.106 RESID 41 (E): C 174.161 174.161 177.399 -3.238 RESID 41 (E): CA 54.775 54.775 58.992 -4.218 RESID 41 (E): CB 27.094 27.094 28.731 -1.637 RESID 41 (E): H 7.817 7.817 7.859 -0.042 RESID 42 (N): N 118.453 118.453 115.510 2.943 RESID 42 (N): HA 4.618 4.618 4.443 0.175 RESID 42 (N): C 172.912 172.912 176.062 -3.150 RESID 42 (N): CA 50.988 50.988 55.291 -4.303 RESID 42 (N): CB 36.267 36.267 38.439 -2.172 RESID 42 (N): H 8.087 8.087 8.168 -0.081 RESID 43 (S): N 115.581 115.581 115.648 -0.067 RESID 43 (S): HA 4.292 4.292 4.300 -0.008 RESID 43 (S): C 172.136 172.136 175.426 -3.290 RESID 43 (S): CA 56.202 56.202 60.775 -4.573 RESID 43 (S): CB 60.909 60.909 63.611 -2.702 RESID 43 (S): H 8.062 8.062 8.172 -0.110 RESID 44 (N): N 120.517 120.517 116.744 3.773 RESID 44 (N): HA 4.617 4.617 4.834 -0.217 RESID 44 (N): C 172.545 172.545 175.268 -2.723 RESID 44 (N): CA 51.174 51.174 52.641 -1.467 RESID 44 (N): CB 36.208 36.208 39.582 -3.374 RESID 44 (N): H 8.329 8.329 7.799 0.530 RESID 45 (D): N 120.294 120.294 120.368 -0.074 RESID 45 (D): HA 4.500 4.500 4.148 0.352 RESID 45 (D): C 173.835 173.835 174.490 -0.655 RESID 45 (D): CA 52.030 52.030 55.353 -3.323 RESID 45 (D): CB 38.326 38.326 40.278 -1.952 RESID 45 (D): H 8.220 8.220 8.096 0.124 RESID 46 (R): N 121.139 121.139 116.566 4.573 RESID 46 (R): HA 4.274 4.274 3.923 0.351 RESID 46 (R): C 174.032 174.032 175.517 -1.485 RESID 46 (R): CA 53.425 53.425 56.827 -3.402 RESID 46 (R): CB 27.615 27.615 28.560 -0.945 RESID 46 (R): H 8.180 8.180 8.917 -0.737 RESID 47 (S): N 116.289 116.289 117.234 -0.945 RESID 47 (S): HA 4.269 4.269 4.487 -0.218 RESID 47 (S): C 172.337 172.337 173.666 -1.329 RESID 47 (S): CA 56.379 56.379 58.336 -1.957 RESID 47 (S): CB 60.970 60.970 64.162 -3.192 RESID 47 (S): H 8.236 8.236 8.492 -0.256 RESID 48 (E): N 122.019 122.019 120.698 1.321 RESID 48 (E): HA 4.134 4.134 4.545 -0.411 RESID 48 (E): C 174.002 174.002 174.846 -0.844 RESID 48 (E): CA 54.285 54.285 56.113 -1.828 RESID 48 (E): CB 27.192 27.192 31.251 -4.059 RESID 48 (E): H 8.423 8.423 8.275 0.147 RESID 49 (H): N 119.075 119.075 120.469 -1.394 RESID 49 (H): HA 4.486 4.486 4.976 -0.490 RESID 49 (H): C 172.663 172.663 174.074 -1.411 RESID 49 (H): CA 53.775 53.775 55.557 -1.782 RESID 49 (H): CB 27.714 27.714 29.715 -2.001 RESID 49 (H): H 8.117 8.117 8.532 -0.415 RESID 50 (H): N 119.483 119.483 123.226 -3.743 RESID 50 (H): HA 4.538 4.538 4.332 0.206 RESID 50 (H): C 172.355 172.355 175.241 -2.886 RESID 50 (H): CA 53.433 53.433 56.741 -3.308 RESID 50 (H): CB 27.694 27.694 30.507 -2.813 RESID 50 (H): H 8.068 8.068 8.522 -0.454 RESID 51 (K): N 122.136 122.136 121.739 0.397 RESID 51 (K): HA 4.215 4.215 4.217 -0.002 RESID 51 (K): C 173.474 173.474 175.130 -1.656 RESID 51 (K): CA 53.445 53.445 56.913 -3.468 RESID 51 (K): CB 30.329 30.329 32.395 -2.066 RESID 51 (K): H 8.121 8.121 8.485 -0.364 RESID 52 (K): N 124.022 124.022 123.058 0.964 RESID 52 (K): HA 4.508 4.508 4.508 -0.000 RESID 52 (K): C 171.685 171.685 175.288 -3.603 RESID 52 (K): CA 51.516 51.516 54.247 -2.731 RESID 52 (K): CB 29.818 29.818 33.064 -3.246 RESID 52 (K): H 8.262 8.262 8.155 0.107 RESID 53 (P): HA 4.340 4.340 4.526 -0.186 RESID 53 (P): C 173.830 173.830 176.574 -2.744 RESID 53 (P): CA 60.496 60.496 62.934 -2.438 RESID 53 (P): CB 29.444 29.444 31.325 -1.881 RESID 54 (R): N 121.870 121.870 123.520 -1.650 RESID 54 (R): HA 4.279 4.279 4.475 -0.196 RESID 54 (R): C 173.560 173.560 176.426 -2.866 RESID 54 (R): CA 53.172 53.172 54.780 -1.608 RESID 54 (R): CB 28.273 28.273 30.970 -2.697 RESID 54 (R): H 8.396 8.396 7.925 0.471 RESID 55 (I): N 122.683 122.683 121.479 1.204 RESID 55 (I): HA 4.117 4.117 4.097 0.020 RESID 55 (I): C 173.034 173.034 175.484 -2.450 RESID 55 (I): CA 58.378 58.378 60.805 -2.427 RESID 55 (I): CB 36.113 36.113 36.324 -0.211 RESID 55 (I): H 8.258 8.258 8.325 -0.067 RESID 56 (D): N 123.975 123.975 128.638 -4.663 RESID 56 (D): HA 4.581 4.581 4.819 -0.238 RESID 56 (D): C 172.780 172.780 174.956 -2.176 RESID 56 (D): CA 51.525 51.525 53.877 -2.352 RESID 56 (D): CB 38.460 38.460 42.242 -3.781 RESID 56 (D): H 8.364 8.364 8.601 -0.237 RESID 57 (D): N 121.471 121.471 120.891 0.580 RESID 57 (D): HA 4.563 4.563 4.726 -0.163 RESID 57 (D): C 173.851 173.851 174.818 -0.967 RESID 57 (D): CA 51.586 51.586 54.243 -2.657 RESID 57 (D): CB 38.468 38.468 42.760 -4.292 RESID 57 (D): H 8.393 8.393 8.317 0.076 RESID 58 (S): N 116.207 116.207 117.813 -1.606 RESID 58 (S): C 172.389 172.389 174.174 -1.785 RESID 58 (S): CA 56.129 56.129 58.240 -2.111 RESID 58 (S): CB 60.945 60.945 64.960 -4.015 RESID 58 (S): H 8.331 8.331 8.280 0.051 RESID 59 (S): N 117.805 117.805 118.732 -0.927 RESID 59 (S): C 171.778 171.778 173.840 -2.062 RESID 59 (S): CA 56.290 56.290 58.339 -2.049 RESID 59 (S): CB 60.930 60.930 63.666 -2.736 RESID 59 (S): H 8.334 8.334 8.178 0.156 RESID 60 (D): N 122.124 122.124 120.601 1.523 RESID 60 (D): HA 4.512 4.512 4.836 -0.324 RESID 60 (D): C 173.550 173.550 175.373 -1.823 RESID 60 (D): CA 51.916 51.916 53.604 -1.688 RESID 60 (D): CB 38.264 38.264 43.183 -4.919 RESID 60 (D): H 8.278 8.278 8.463 -0.185 RESID 61 (L): N 121.450 121.450 121.463 -0.013 RESID 61 (L): HA 4.223 4.223 4.448 -0.225 RESID 61 (L): C 174.603 174.603 175.952 -1.349 RESID 61 (L): CA 52.640 52.640 55.228 -2.588 RESID 61 (L): CB 39.502 39.502 42.840 -3.338 RESID 61 (L): H 7.931 7.931 8.266 -0.335 RESID 62 (L): N 122.042 122.042 119.140 2.902 RESID 62 (L): HA 4.273 4.273 4.213 0.060 RESID 62 (L): C 174.372 174.372 176.968 -2.596 RESID 62 (L): CA 52.339 52.339 55.753 -3.414 RESID 62 (L): CB 39.426 39.426 41.518 -2.092 RESID 62 (L): H 8.023 8.023 7.642 0.381 RESID 63 (K): N 122.782 122.782 123.045 -0.263 RESID 63 (K): HA 4.349 4.349 4.503 -0.154 RESID 63 (K): C 173.936 173.936 175.582 -1.646 RESID 63 (K): CA 53.305 53.305 55.703 -2.398 RESID 63 (K): CB 30.305 30.305 32.547 -2.243 RESID 63 (K): H 8.145 8.145 8.786 -0.641 RESID 64 (T): N 115.478 115.478 114.451 1.027 RESID 64 (T): HA 4.298 4.298 4.504 -0.206 RESID 64 (T): C 171.473 171.473 173.865 -2.392 RESID 64 (T): CA 58.943 58.943 61.774 -2.831 RESID 64 (T): CB 67.038 67.038 70.002 -2.964 RESID 64 (T): H 8.196 8.196 7.663 0.533 RESID 65 (D): N 122.013 122.013 124.733 -2.720 RESID 65 (D): C 173.191 173.191 175.287 -2.096 RESID 65 (D): CA 51.628 51.628 53.364 -1.736 RESID 65 (D): CB 38.495 38.495 42.795 -4.300 RESID 65 (D): H 8.307 8.307 8.496 -0.189 RESID 66 (E): N 121.260 121.260 120.112 1.148 RESID 66 (E): HA 4.235 4.235 4.490 -0.255 RESID 66 (E): C 172.706 172.706 175.944 -3.238 RESID 66 (E): CA 53.881 53.881 56.377 -2.496 RESID 66 (E): CB 27.731 27.731 29.681 -1.950 RESID 66 (E): H 8.216 8.216 8.815 -0.599 N HA C CA CB H RESID 1 (M): 4.668 -0.393 -1.322 -1.839 -4.979 0.904 RESID 2 (S): 1.491 -0.292 -2.125 -2.080 -2.426 -0.069 RESID 3 (K): -6.352 -0.148 -2.534 -2.131 -2.477 -0.160 RESID 4 (L): -1.306 -0.111 -2.085 -1.786 -3.936 -0.144 RESID 5 (F): 3.584 -0.047 ----- -3.661 -2.627 0.279 RESID 6 (L): ----- -0.963 -1.231 -1.941 -1.377 ----- RESID 7 (D): -1.321 -0.088 -3.362 -3.241 -3.140 0.076 RESID 8 (E): -0.135 0.016 -4.052 -3.187 -3.046 -0.188 RESID 9 (L): -3.685 0.077 -3.478 -4.695 -2.921 -0.318 RESID 10 (P): ----- -0.039 -3.185 -2.939 -3.292 ----- RESID 11 (E): 1.598 0.008 -3.577 -3.003 -2.673 -0.144 RESID 12 (S): -2.964 -0.339 -2.659 -3.071 -3.806 0.317 RESID 13 (L): 2.076 -0.055 -2.778 -3.031 -2.643 -0.603 RESID 14 (S): -0.452 -0.395 -1.478 -2.546 -3.576 -0.558 RESID 15 (R): -0.057 -0.261 -1.822 -1.948 -2.774 0.669 RESID 16 (K): -0.598 -0.126 -1.833 -1.872 -1.808 -0.217 RESID 17 (I): 1.447 -0.980 -2.356 -1.879 -3.226 -0.230 RESID 18 (G): 0.019 ----- -2.898 -3.046 ----- 0.038 RESID 19 (T): -2.344 -0.183 -2.909 -2.420 -2.390 -0.043 RESID 20 (V): 3.224 -0.352 -3.268 -1.902 -2.708 -0.122 RESID 21 (V): 0.060 -0.276 -3.111 -2.925 -1.390 -0.473 RESID 22 (R): -2.547 -0.118 -2.768 -2.450 -2.648 0.054 RESID 23 (V): -2.743 0.013 -3.508 -3.224 -2.549 -0.642 RESID 24 (L): 0.680 0.034 -3.841 -3.251 -1.121 1.081 RESID 25 (P): ----- 0.340 -1.493 -1.783 -2.872 ----- RESID 26 (S): -2.198 0.122 -3.799 -2.346 -3.105 -0.222 RESID 27 (S): -3.482 -0.033 -2.009 -2.371 -1.375 0.693 RESID 28 (L): 4.521 0.012 -2.790 -1.030 -3.772 -0.395 RESID 29 (E): -3.573 0.163 -3.531 -3.294 -2.356 0.536 RESID 30 (I): 2.148 0.167 -2.900 -2.651 -2.499 -0.123 RESID 31 (F): -0.370 0.086 -3.295 0.281 -1.587 0.667 RESID 32 (E): -2.431 -1.053 -4.295 -2.999 -2.395 -0.329 RESID 33 (E): 0.433 -0.211 -2.557 -1.613 -2.856 0.315 RESID 34 (L): -1.844 0.206 -4.302 -2.704 -1.938 0.241 RESID 35 (Y): -0.402 -0.042 -4.039 -1.826 -1.397 -0.342 RESID 36 (K): -2.854 0.228 -1.839 -0.696 -2.314 0.969 RESID 37 (Y): -0.631 0.098 -2.056 -2.555 -2.360 0.337 RESID 38 (A): 1.958 -0.527 -3.074 -2.616 -0.792 0.465 RESID 39 (L): 0.160 -0.247 -1.957 -2.460 -2.027 0.467 RESID 40 (N): -0.586 -0.054 -3.856 -3.345 -2.578 -0.190 RESID 41 (E): 0.353 0.106 -3.238 -4.218 -1.637 -0.042 RESID 42 (N): 2.943 0.175 -3.150 -4.303 -2.172 -0.081 RESID 43 (S): -0.067 -0.008 -3.290 -4.573 -2.702 -0.110 RESID 44 (N): 3.773 -0.217 -2.723 -1.467 -3.374 0.530 RESID 45 (D): -0.074 0.352 -0.655 -3.323 -1.952 0.124 RESID 46 (R): 4.573 0.351 -1.485 -3.402 -0.945 -0.737 RESID 47 (S): -0.945 -0.218 -1.329 -1.957 -3.192 -0.256 RESID 48 (E): 1.321 -0.411 -0.844 -1.828 -4.059 0.147 RESID 49 (H): -1.394 -0.490 -1.411 -1.782 -2.001 -0.415 RESID 50 (H): -3.743 0.206 -2.886 -3.308 -2.813 -0.454 RESID 51 (K): 0.397 -0.002 -1.656 -3.468 -2.066 -0.364 RESID 52 (K): 0.964 -0.000 -3.603 -2.731 -3.246 0.107 RESID 53 (P): ----- -0.186 -2.744 -2.438 -1.881 ----- RESID 54 (R): -1.650 -0.196 -2.866 -1.608 -2.697 0.471 RESID 55 (I): 1.204 0.020 -2.450 -2.427 -0.211 -0.067 RESID 56 (D): -4.663 -0.238 -2.176 -2.352 -3.781 -0.237 RESID 57 (D): 0.580 -0.163 -0.967 -2.657 -4.292 0.076 RESID 58 (S): -1.606 ----- -1.785 -2.111 -4.015 0.051 RESID 59 (S): -0.927 ----- -2.062 -2.049 -2.736 0.156 RESID 60 (D): 1.523 -0.324 -1.823 -1.688 -4.919 -0.185 RESID 61 (L): -0.013 -0.225 -1.349 -2.588 -3.338 -0.335 RESID 62 (L): 2.902 0.060 -2.596 -3.414 -2.092 0.381 RESID 63 (K): -0.263 -0.154 -1.646 -2.398 -2.243 -0.641 RESID 64 (T): 1.027 -0.206 -2.392 -2.831 -2.964 0.533 RESID 65 (D): -2.720 ----- -2.096 -1.736 -4.300 -0.189 RESID 66 (E): 1.148 -0.255 -3.238 -2.496 -1.950 -0.599 DATA CS_STAT_INFO N RMS: 2.321 ppm Count: 62 Average Difference: 0.164 +/- 2.335 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 64 Average Difference: 0.117 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 2.725 ppm Count: 66 Average Difference: 2.575 +/- 0.901 ppm DATA CS_STAT_INFO CA RMS: 2.694 ppm Count: 67 Average Difference: 2.551 +/- 0.871 ppm DATA CS_STAT_INFO CB RMS: 2.812 ppm Count: 66 Average Difference: 2.649 +/- 0.950 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 62 Average Difference: -0.007 +/- 0.420 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 0 (M): C 173.346 173.346 177.139 -3.793 RESID 0 (M): CA 52.930 52.930 55.728 -2.798 RESID 0 (M): CB 29.966 29.966 33.975 -4.009 RESID 1 (M): N 121.822 121.822 119.836 1.986 RESID 1 (M): HA 4.378 4.378 4.340 0.038 RESID 1 (M): C 173.585 173.585 176.169 -2.584 RESID 1 (M): CA 52.943 52.943 56.294 -3.351 RESID 1 (M): CB 30.112 30.112 32.871 -2.759 RESID 1 (M): H 8.553 8.553 7.986 0.567 RESID 2 (S): N 117.291 117.291 113.562 3.729 RESID 2 (S): HA 4.402 4.402 4.272 0.130 RESID 2 (S): C 171.427 171.427 173.056 -1.629 RESID 2 (S): CA 55.920 55.920 59.289 -3.369 RESID 2 (S): CB 61.033 61.033 62.543 -1.510 RESID 2 (S): H 8.337 8.337 8.553 -0.216 RESID 3 (K): N 121.932 121.932 118.821 3.111 RESID 3 (K): HA 4.282 4.282 4.513 -0.231 RESID 3 (K): C 173.822 173.822 176.266 -2.444 RESID 3 (K): CA 53.556 53.556 55.120 -1.564 RESID 3 (K): CB 30.569 30.569 33.703 -3.134 RESID 3 (K): H 8.216 8.216 7.626 0.590 RESID 4 (L): N 123.131 123.131 120.197 2.934 RESID 4 (L): HA 4.310 4.310 4.161 0.149 RESID 4 (L): C 176.226 176.226 176.021 0.205 RESID 4 (L): CA 52.753 52.753 55.295 -2.542 RESID 4 (L): CB 39.626 39.626 40.978 -1.352 RESID 4 (L): H 8.301 8.301 8.670 -0.369 RESID 5 (F): N 122.547 122.547 120.424 2.123 RESID 5 (F): HA 4.313 4.313 4.565 -0.252 RESID 5 (F): CA 56.963 56.963 58.517 -1.554 RESID 5 (F): CB 35.205 35.205 39.465 -4.260 RESID 5 (F): H 8.764 8.764 8.250 0.514 RESID 6 (L): HA 3.079 3.079 3.772 -0.693 RESID 6 (L): C 175.830 175.830 178.439 -2.609 RESID 6 (L): CA 54.075 54.075 57.849 -3.775 RESID 6 (L): CB 38.429 38.429 41.128 -2.699 RESID 7 (D): N 116.164 116.164 117.092 -0.928 RESID 7 (D): HA 4.294 4.294 4.399 -0.105 RESID 7 (D): C 174.240 174.240 177.381 -3.141 RESID 7 (D): CA 53.201 53.201 56.471 -3.271 RESID 7 (D): CB 37.826 37.826 40.639 -2.813 RESID 7 (D): H 7.488 7.488 8.184 -0.696 RESID 8 (E): N 116.711 116.711 117.969 -1.258 RESID 8 (E): HA 4.296 4.296 4.171 0.125 RESID 8 (E): C 173.322 173.322 177.446 -4.124 RESID 8 (E): CA 53.231 53.231 58.083 -4.852 RESID 8 (E): CB 27.333 27.333 30.172 -2.839 RESID 8 (E): H 7.496 7.496 8.195 -0.699 RESID 9 (L): N 117.751 117.751 117.762 -0.011 RESID 9 (L): HA 4.313 4.313 4.443 -0.130 RESID 9 (L): C 171.541 171.541 175.060 -3.519 RESID 9 (L): CA 49.264 49.264 53.608 -4.344 RESID 9 (L): CB 38.581 38.581 40.727 -2.146 RESID 9 (L): H 6.803 6.803 7.227 -0.424 RESID 10 (P): HA 4.311 4.311 4.290 0.021 RESID 10 (P): C 174.746 174.746 177.387 -2.641 RESID 10 (P): CA 60.083 60.083 62.990 -2.907 RESID 10 (P): CB 29.131 29.131 32.561 -3.430 RESID 11 (E): N 125.693 125.693 120.305 5.388 RESID 11 (E): HA 3.854 3.854 4.008 -0.154 RESID 11 (E): C 175.180 175.180 178.649 -3.469 RESID 11 (E): CA 57.035 57.035 59.554 -2.519 RESID 11 (E): CB 26.761 26.761 29.680 -2.918 RESID 11 (E): H 8.777 8.777 8.755 0.022 RESID 12 (S): N 111.734 111.734 115.443 -3.709 RESID 12 (S): HA 3.884 3.884 4.233 -0.349 RESID 12 (S): C 173.687 173.687 176.601 -2.914 RESID 12 (S): CA 58.230 58.230 60.675 -2.445 RESID 12 (S): CB 58.977 58.977 62.787 -3.810 RESID 12 (S): H 8.563 8.563 8.238 0.325 RESID 13 (L): N 122.925 122.925 120.414 2.511 RESID 13 (L): HA 4.081 4.081 4.120 -0.039 RESID 13 (L): C 175.385 175.385 178.088 -2.703 RESID 13 (L): CA 54.057 54.057 56.673 -2.616 RESID 13 (L): CB 39.498 39.498 41.818 -2.320 RESID 13 (L): H 6.828 6.828 7.905 -1.077 RESID 14 (S): N 114.839 114.839 115.083 -0.244 RESID 14 (S): HA 3.585 3.585 3.951 -0.366 RESID 14 (S): C 175.435 175.435 176.513 -1.078 RESID 14 (S): CA 58.835 58.835 61.542 -2.707 RESID 14 (S): CB 59.345 59.345 62.805 -3.460 RESID 14 (S): H 8.266 8.266 7.616 0.650 RESID 15 (R): N 121.474 121.474 120.469 1.005 RESID 15 (R): HA 3.897 3.897 4.028 -0.131 RESID 15 (R): C 176.749 176.749 178.593 -1.844 RESID 15 (R): CA 56.827 56.827 59.207 -2.380 RESID 15 (R): CB 27.154 27.154 30.128 -2.974 RESID 15 (R): H 8.385 8.385 7.785 0.600 RESID 16 (K): N 119.494 119.494 119.302 0.192 RESID 16 (K): HA 3.947 3.947 4.119 -0.172 RESID 16 (K): C 177.319 177.319 178.992 -1.673 RESID 16 (K): CA 57.412 57.412 59.081 -1.669 RESID 16 (K): CB 30.432 30.432 32.421 -1.989 RESID 16 (K): H 7.269 7.269 7.573 -0.304 RESID 17 (I): N 120.972 120.972 120.470 0.502 RESID 17 (I): HA 2.813 2.813 3.756 -0.943 RESID 17 (I): C 175.324 175.324 177.821 -2.497 RESID 17 (I): CA 63.012 63.012 64.977 -1.965 RESID 17 (I): CB 34.710 34.710 37.776 -3.067 RESID 17 (I): H 7.993 7.993 7.908 0.085 RESID 18 (G): N 106.894 106.894 106.424 0.470 RESID 18 (G): C 173.161 173.161 175.963 -2.802 RESID 18 (G): CA 44.450 44.450 47.563 -3.113 RESID 18 (G): H 8.259 8.259 8.758 -0.499 RESID 19 (T): N 113.696 113.696 115.331 -1.635 RESID 19 (T): HA 3.946 3.946 4.256 -0.310 RESID 19 (T): C 173.081 173.081 175.867 -2.786 RESID 19 (T): CA 62.984 62.984 64.871 -1.887 RESID 19 (T): CB 66.403 66.403 68.889 -2.486 RESID 19 (T): H 7.502 7.502 7.454 0.048 RESID 20 (V): N 123.120 123.120 120.059 3.061 RESID 20 (V): HA 3.649 3.649 3.943 -0.294 RESID 20 (V): C 174.858 174.858 178.327 -3.469 RESID 20 (V): CA 62.761 62.761 65.121 -2.360 RESID 20 (V): CB 29.222 29.222 31.844 -2.622 RESID 20 (V): H 7.168 7.168 7.330 -0.162 RESID 21 (V): N 119.729 119.729 120.405 -0.676 RESID 21 (V): HA 3.541 3.541 3.669 -0.128 RESID 21 (V): C 174.410 174.410 178.519 -4.109 RESID 21 (V): CA 61.966 61.966 66.338 -4.372 RESID 21 (V): CB 29.360 29.360 31.128 -1.768 RESID 21 (V): H 8.129 8.129 8.766 -0.637 RESID 22 (R): N 116.239 116.239 119.817 -3.578 RESID 22 (R): HA 3.952 3.952 4.031 -0.079 RESID 22 (R): C 174.899 174.899 177.711 -2.812 RESID 22 (R): CA 56.097 56.097 59.087 -2.990 RESID 22 (R): CB 27.473 27.473 30.172 -2.699 RESID 22 (R): H 7.633 7.633 7.773 -0.140 RESID 23 (V): N 115.006 115.006 116.996 -1.990 RESID 23 (V): HA 3.995 3.995 3.918 0.077 RESID 23 (V): C 173.187 173.187 176.375 -3.188 RESID 23 (V): CA 61.107 61.107 64.575 -3.468 RESID 23 (V): CB 29.977 29.977 32.775 -2.798 RESID 23 (V): H 6.886 6.886 7.758 -0.872 RESID 24 (L): N 120.940 120.940 119.545 1.395 RESID 24 (L): HA 4.930 4.930 4.840 0.090 RESID 24 (L): C 171.363 171.363 174.720 -3.357 RESID 24 (L): CA 48.752 48.752 52.502 -3.750 RESID 24 (L): CB 40.669 40.669 43.448 -2.779 RESID 24 (L): H 8.338 8.338 7.584 0.754 RESID 25 (P): HA 4.767 4.767 4.357 0.410 RESID 25 (P): C 176.742 176.742 177.852 -1.110 RESID 25 (P): CA 63.453 63.453 65.032 -1.579 RESID 25 (P): CB 29.004 29.004 31.737 -2.733 RESID 26 (S): N 111.726 111.726 113.225 -1.499 RESID 26 (S): HA 4.422 4.422 4.346 0.076 RESID 26 (S): C 172.811 172.811 176.010 -3.199 RESID 26 (S): CA 57.331 57.331 60.978 -3.647 RESID 26 (S): CB 59.552 59.552 62.808 -3.256 RESID 26 (S): H 8.279 8.279 8.523 -0.244 RESID 27 (S): N 116.503 116.503 118.829 -2.326 RESID 27 (S): HA 4.103 4.103 4.148 -0.045 RESID 27 (S): C 174.324 174.324 176.570 -2.246 RESID 27 (S): CA 58.661 58.661 61.037 -2.376 RESID 27 (S): CB 61.593 61.593 63.040 -1.447 RESID 27 (S): H 8.642 8.642 8.017 0.625 RESID 28 (L): N 126.322 126.322 120.989 5.333 RESID 28 (L): HA 4.281 4.281 4.388 -0.107 RESID 28 (L): C 175.385 175.385 177.803 -2.418 RESID 28 (L): CA 56.992 56.992 57.844 -0.852 RESID 28 (L): CB 38.241 38.241 41.796 -3.555 RESID 28 (L): H 7.634 7.634 7.833 -0.199 RESID 29 (E): N 114.812 114.812 119.008 -4.196 RESID 29 (E): HA 4.230 4.230 3.925 0.305 RESID 29 (E): C 175.711 175.711 178.812 -3.101 RESID 29 (E): CA 56.205 56.205 59.234 -3.029 RESID 29 (E): CB 26.903 26.903 29.378 -2.475 RESID 29 (E): H 8.283 8.283 7.710 0.573 RESID 30 (I): N 121.972 121.972 118.919 3.053 RESID 30 (I): HA 3.773 3.773 3.557 0.216 RESID 30 (I): C 175.177 175.177 177.990 -2.813 RESID 30 (I): CA 62.116 62.116 64.912 -2.796 RESID 30 (I): CB 35.018 35.018 37.595 -2.577 RESID 30 (I): H 7.477 7.477 7.228 0.249 RESID 31 (F): N 117.727 117.727 117.662 0.065 RESID 31 (F): HA 4.208 4.208 4.126 0.082 RESID 31 (F): C 174.731 174.731 177.963 -3.232 RESID 31 (F): CA 61.035 61.035 60.461 0.574 RESID 31 (F): CB 36.224 36.224 37.667 -1.443 RESID 31 (F): H 8.137 8.137 7.160 0.977 RESID 32 (E): N 118.271 118.271 119.987 -1.716 RESID 32 (E): HA 2.721 2.721 3.519 -0.798 RESID 32 (E): C 174.785 174.785 178.976 -4.191 RESID 32 (E): CA 57.304 57.304 60.132 -2.828 RESID 32 (E): CB 26.997 26.997 29.118 -2.121 RESID 32 (E): H 8.249 8.249 8.094 0.155 RESID 33 (E): N 119.678 119.678 118.764 0.914 RESID 33 (E): HA 3.887 3.887 4.191 -0.304 RESID 33 (E): C 176.760 176.760 178.609 -1.849 RESID 33 (E): CA 57.241 57.241 58.419 -1.178 RESID 33 (E): CB 26.806 26.806 29.980 -3.174 RESID 33 (E): H 7.971 7.971 7.662 0.309 RESID 34 (L): N 120.144 120.144 122.077 -1.933 RESID 34 (L): HA 4.280 4.280 4.202 0.078 RESID 34 (L): C 174.327 174.327 178.295 -3.968 RESID 34 (L): CA 55.502 55.502 58.183 -2.681 RESID 34 (L): CB 39.354 39.354 41.558 -2.204 RESID 34 (L): H 8.278 8.278 7.668 0.610 RESID 35 (Y): N 119.703 119.703 119.930 -0.227 RESID 35 (Y): HA 4.070 4.070 4.098 -0.028 RESID 35 (Y): C 173.298 173.298 177.546 -4.248 RESID 35 (Y): CA 59.098 59.098 61.519 -2.421 RESID 35 (Y): CB 36.534 36.534 37.752 -1.218 RESID 35 (Y): H 8.417 8.417 9.063 -0.646 RESID 36 (K): N 115.392 115.392 118.587 -3.195 RESID 36 (K): HA 3.621 3.621 3.497 0.124 RESID 36 (K): C 176.456 176.456 178.384 -1.928 RESID 36 (K): CA 57.011 57.011 57.724 -0.713 RESID 36 (K): CB 29.694 29.694 32.071 -2.377 RESID 36 (K): H 8.441 8.441 7.591 0.850 RESID 37 (Y): N 120.325 120.325 120.467 -0.142 RESID 37 (Y): HA 4.078 4.078 4.140 -0.062 RESID 37 (Y): C 175.043 175.043 177.629 -2.586 RESID 37 (Y): CA 58.971 58.971 61.073 -2.102 RESID 37 (Y): CB 35.875 35.875 38.620 -2.745 RESID 37 (Y): H 8.344 8.344 7.602 0.742 RESID 38 (A): N 121.802 121.802 121.570 0.232 RESID 38 (A): HA 3.746 3.746 4.124 -0.378 RESID 38 (A): C 175.962 175.962 179.153 -3.191 RESID 38 (A): CA 51.780 51.780 54.691 -2.911 RESID 38 (A): CB 17.381 17.381 17.964 -0.583 RESID 38 (A): H 8.291 8.291 8.553 -0.262 RESID 39 (L): N 116.563 116.563 117.662 -1.099 RESID 39 (L): HA 3.820 3.820 3.915 -0.095 RESID 39 (L): C 176.020 176.020 178.911 -2.891 RESID 39 (L): CA 54.011 54.011 57.421 -3.410 RESID 39 (L): CB 39.796 39.796 41.521 -1.725 RESID 39 (L): H 7.865 7.865 7.474 0.391 RESID 40 (N): N 115.561 115.561 116.799 -1.238 RESID 40 (N): HA 4.436 4.436 4.601 -0.165 RESID 40 (N): C 173.390 173.390 177.256 -3.866 RESID 40 (N): CA 51.492 51.492 55.162 -3.670 RESID 40 (N): CB 36.401 36.401 38.629 -2.228 RESID 40 (N): H 7.467 7.467 7.565 -0.098 RESID 41 (E): N 120.609 120.609 118.973 1.636 RESID 41 (E): HA 3.986 3.986 3.982 0.004 RESID 41 (E): C 174.161 174.161 177.319 -3.158 RESID 41 (E): CA 54.775 54.775 58.949 -4.174 RESID 41 (E): CB 27.094 27.094 29.224 -2.130 RESID 41 (E): H 7.817 7.817 7.560 0.257 RESID 42 (N): N 118.453 118.453 116.064 2.389 RESID 42 (N): HA 4.618 4.618 4.483 0.135 RESID 42 (N): C 172.912 172.912 176.038 -3.126 RESID 42 (N): CA 50.988 50.988 54.177 -3.189 RESID 42 (N): CB 36.267 36.267 38.141 -1.874 RESID 42 (N): H 8.087 8.087 7.985 0.102 RESID 43 (S): N 115.581 115.581 116.579 -0.998 RESID 43 (S): HA 4.292 4.292 4.497 -0.205 RESID 43 (S): C 172.136 172.136 173.808 -1.672 RESID 43 (S): CA 56.202 56.202 58.260 -2.058 RESID 43 (S): CB 60.909 60.909 64.453 -3.544 RESID 43 (S): H 8.062 8.062 7.807 0.255 RESID 44 (N): N 120.517 120.517 118.955 1.562 RESID 44 (N): HA 4.617 4.617 4.847 -0.230 RESID 44 (N): C 172.545 172.545 173.585 -1.040 RESID 44 (N): CA 51.174 51.174 53.607 -2.433 RESID 44 (N): CB 36.208 36.208 39.215 -3.007 RESID 44 (N): H 8.329 8.329 8.591 -0.262 RESID 45 (D): N 120.294 120.294 120.719 -0.425 RESID 45 (D): HA 4.500 4.500 4.574 -0.074 RESID 45 (D): C 173.835 173.835 175.957 -2.122 RESID 45 (D): CA 52.030 52.030 53.679 -1.649 RESID 45 (D): CB 38.326 38.326 41.370 -3.044 RESID 45 (D): H 8.220 8.220 8.027 0.193 RESID 46 (R): N 121.139 121.139 120.351 0.788 RESID 46 (R): HA 4.274 4.274 4.074 0.200 RESID 46 (R): C 174.032 174.032 175.551 -1.519 RESID 46 (R): CA 53.425 53.425 57.100 -3.675 RESID 46 (R): CB 27.615 27.615 29.816 -2.201 RESID 46 (R): H 8.180 8.180 8.889 -0.709 RESID 47 (S): N 116.289 116.289 112.819 3.470 RESID 47 (S): HA 4.269 4.269 4.384 -0.115 RESID 47 (S): C 172.337 172.337 174.634 -2.297 RESID 47 (S): CA 56.379 56.379 59.075 -2.696 RESID 47 (S): CB 60.970 60.970 63.813 -2.843 RESID 47 (S): H 8.236 8.236 8.361 -0.125 RESID 48 (E): N 122.019 122.019 121.781 0.238 RESID 48 (E): HA 4.134 4.134 4.634 -0.500 RESID 48 (E): C 174.002 174.002 176.551 -2.549 RESID 48 (E): CA 54.285 54.285 56.287 -2.002 RESID 48 (E): CB 27.192 27.192 30.567 -3.375 RESID 48 (E): H 8.423 8.423 8.322 0.101 RESID 49 (H): N 119.075 119.075 118.431 0.644 RESID 49 (H): HA 4.486 4.486 4.819 -0.333 RESID 49 (H): C 172.663 172.663 175.664 -3.001 RESID 49 (H): CA 53.775 53.775 54.919 -1.144 RESID 49 (H): CB 27.714 27.714 31.029 -3.315 RESID 49 (H): H 8.117 8.117 8.554 -0.437 RESID 50 (H): N 119.483 119.483 120.795 -1.312 RESID 50 (H): HA 4.538 4.538 4.529 0.009 RESID 50 (H): C 172.355 172.355 175.008 -2.653 RESID 50 (H): CA 53.433 53.433 56.172 -2.739 RESID 50 (H): CB 27.694 27.694 28.931 -1.238 RESID 50 (H): H 8.068 8.068 8.682 -0.614 RESID 51 (K): N 122.136 122.136 124.810 -2.674 RESID 51 (K): HA 4.215 4.215 4.609 -0.394 RESID 51 (K): C 173.474 173.474 176.073 -2.599 RESID 51 (K): CA 53.445 53.445 55.940 -2.495 RESID 51 (K): CB 30.329 30.329 33.472 -3.143 RESID 51 (K): H 8.121 8.121 8.308 -0.187 RESID 52 (K): N 124.022 124.022 118.904 5.118 RESID 52 (K): HA 4.508 4.508 4.381 0.127 RESID 52 (K): C 171.685 171.685 173.998 -2.313 RESID 52 (K): CA 51.516 51.516 56.489 -4.973 RESID 52 (K): CB 29.818 29.818 32.072 -2.254 RESID 52 (K): H 8.262 8.262 8.542 -0.280 RESID 53 (P): HA 4.340 4.340 4.503 -0.163 RESID 53 (P): C 173.830 173.830 176.486 -2.656 RESID 53 (P): CA 60.496 60.496 63.415 -2.919 RESID 53 (P): CB 29.444 29.444 31.607 -2.163 RESID 54 (R): N 121.870 121.870 122.672 -0.802 RESID 54 (R): HA 4.279 4.279 4.554 -0.275 RESID 54 (R): C 173.560 173.560 175.935 -2.375 RESID 54 (R): CA 53.172 53.172 55.496 -2.324 RESID 54 (R): CB 28.273 28.273 29.919 -1.646 RESID 54 (R): H 8.396 8.396 8.183 0.213 RESID 55 (I): N 122.683 122.683 121.136 1.547 RESID 55 (I): HA 4.117 4.117 3.752 0.365 RESID 55 (I): C 173.034 173.034 175.019 -1.985 RESID 55 (I): CA 58.378 58.378 62.537 -4.159 RESID 55 (I): CB 36.113 36.113 36.146 -0.033 RESID 55 (I): H 8.258 8.258 8.457 -0.199 RESID 56 (D): N 123.975 123.975 125.633 -1.658 RESID 56 (D): HA 4.581 4.581 4.691 -0.110 RESID 56 (D): C 172.780 172.780 175.665 -2.885 RESID 56 (D): CA 51.525 51.525 53.531 -2.006 RESID 56 (D): CB 38.460 38.460 43.095 -4.635 RESID 56 (D): H 8.364 8.364 8.160 0.204 RESID 57 (D): N 121.471 121.471 122.251 -0.780 RESID 57 (D): HA 4.563 4.563 4.759 -0.196 RESID 57 (D): C 173.851 173.851 175.345 -1.494 RESID 57 (D): CA 51.586 51.586 54.316 -2.730 RESID 57 (D): CB 38.468 38.468 41.312 -2.844 RESID 57 (D): H 8.393 8.393 8.470 -0.077 RESID 58 (S): N 116.207 116.207 115.809 0.398 RESID 58 (S): C 172.389 172.389 173.823 -1.434 RESID 58 (S): CA 56.129 56.129 58.232 -2.103 RESID 58 (S): CB 60.945 60.945 63.247 -2.302 RESID 58 (S): H 8.331 8.331 7.719 0.612 RESID 59 (S): N 117.805 117.805 116.247 1.558 RESID 59 (S): C 171.778 171.778 173.463 -1.685 RESID 59 (S): CA 56.290 56.290 58.129 -1.839 RESID 59 (S): CB 60.930 60.930 63.505 -2.575 RESID 59 (S): H 8.334 8.334 8.038 0.296 RESID 60 (D): N 122.124 122.124 123.191 -1.067 RESID 60 (D): HA 4.512 4.512 4.778 -0.266 RESID 60 (D): C 173.550 173.550 175.153 -1.603 RESID 60 (D): CA 51.916 51.916 54.264 -2.348 RESID 60 (D): CB 38.264 38.264 41.492 -3.228 RESID 60 (D): H 8.278 8.278 8.147 0.131 RESID 61 (L): N 121.450 121.450 124.039 -2.589 RESID 61 (L): HA 4.223 4.223 4.731 -0.508 RESID 61 (L): C 174.603 174.603 175.173 -0.570 RESID 61 (L): CA 52.640 52.640 55.160 -2.520 RESID 61 (L): CB 39.502 39.502 43.854 -4.352 RESID 61 (L): H 7.931 7.931 8.448 -0.517 RESID 62 (L): N 122.042 122.042 124.896 -2.854 RESID 62 (L): HA 4.273 4.273 4.566 -0.293 RESID 62 (L): C 174.372 174.372 175.908 -1.536 RESID 62 (L): CA 52.339 52.339 55.398 -3.059 RESID 62 (L): CB 39.426 39.426 43.686 -4.260 RESID 62 (L): H 8.023 8.023 8.166 -0.143 RESID 63 (K): N 122.782 122.782 122.780 0.002 RESID 63 (K): HA 4.349 4.349 4.603 -0.254 RESID 63 (K): C 173.936 173.936 176.267 -2.331 RESID 63 (K): CA 53.305 53.305 56.293 -2.988 RESID 63 (K): CB 30.305 30.305 33.448 -3.143 RESID 63 (K): H 8.145 8.145 8.563 -0.418 RESID 64 (T): N 115.478 115.478 115.489 -0.011 RESID 64 (T): HA 4.298 4.298 4.536 -0.238 RESID 64 (T): C 171.473 171.473 173.309 -1.836 RESID 64 (T): CA 58.943 58.943 61.385 -2.442 RESID 64 (T): CB 67.038 67.038 70.547 -3.509 RESID 64 (T): H 8.196 8.196 7.619 0.577 RESID 65 (D): N 122.013 122.013 123.315 -1.302 RESID 65 (D): C 173.191 173.191 175.489 -2.298 RESID 65 (D): CA 51.628 51.628 54.364 -2.736 RESID 65 (D): CB 38.495 38.495 41.525 -3.030 RESID 65 (D): H 8.307 8.307 8.524 -0.217 RESID 66 (E): N 121.260 121.260 123.475 -2.215 RESID 66 (E): HA 4.235 4.235 4.376 -0.141 RESID 66 (E): C 172.706 172.706 176.439 -3.733 RESID 66 (E): CA 53.881 53.881 56.067 -2.186 RESID 66 (E): CB 27.731 27.731 30.203 -2.473 RESID 66 (E): H 8.216 8.216 8.834 -0.618 N HA C CA CB H RESID 1 (M): 1.986 0.038 -2.584 -3.351 -2.759 0.567 RESID 2 (S): 3.729 0.130 -1.629 -3.369 -1.510 -0.216 RESID 3 (K): 3.111 -0.231 -2.444 -1.564 -3.134 0.590 RESID 4 (L): 2.934 0.149 0.205 -2.542 -1.352 -0.369 RESID 5 (F): 2.123 -0.252 ----- -1.554 -4.260 0.514 RESID 6 (L): ----- -0.693 -2.609 -3.775 -2.699 ----- RESID 7 (D): -0.928 -0.105 -3.141 -3.271 -2.813 -0.696 RESID 8 (E): -1.258 0.125 -4.124 -4.852 -2.839 -0.699 RESID 9 (L): -0.011 -0.130 -3.519 -4.344 -2.146 -0.424 RESID 10 (P): ----- 0.021 -2.641 -2.907 -3.430 ----- RESID 11 (E): 5.388 -0.154 -3.469 -2.519 -2.918 0.022 RESID 12 (S): -3.709 -0.349 -2.914 -2.445 -3.810 0.325 RESID 13 (L): 2.511 -0.039 -2.703 -2.616 -2.320 -1.077 RESID 14 (S): -0.244 -0.366 -1.078 -2.707 -3.460 0.650 RESID 15 (R): 1.005 -0.131 -1.844 -2.380 -2.974 0.600 RESID 16 (K): 0.192 -0.172 -1.673 -1.669 -1.989 -0.304 RESID 17 (I): 0.502 -0.943 -2.497 -1.965 -3.067 0.085 RESID 18 (G): 0.470 ----- -2.802 -3.113 ----- -0.499 RESID 19 (T): -1.635 -0.310 -2.786 -1.887 -2.486 0.048 RESID 20 (V): 3.061 -0.294 -3.469 -2.360 -2.622 -0.162 RESID 21 (V): -0.676 -0.128 -4.109 -4.372 -1.768 -0.637 RESID 22 (R): -3.578 -0.079 -2.812 -2.990 -2.699 -0.140 RESID 23 (V): -1.990 0.077 -3.188 -3.468 -2.798 -0.872 RESID 24 (L): 1.395 0.090 -3.357 -3.750 -2.779 0.754 RESID 25 (P): ----- 0.410 -1.110 -1.579 -2.733 ----- RESID 26 (S): -1.499 0.076 -3.199 -3.647 -3.256 -0.244 RESID 27 (S): -2.326 -0.045 -2.246 -2.376 -1.447 0.625 RESID 28 (L): 5.333 -0.107 -2.418 -0.852 -3.555 -0.199 RESID 29 (E): -4.196 0.305 -3.101 -3.029 -2.475 0.573 RESID 30 (I): 3.053 0.216 -2.813 -2.796 -2.577 0.249 RESID 31 (F): 0.065 0.082 -3.232 0.574 -1.443 0.977 RESID 32 (E): -1.716 -0.798 -4.191 -2.828 -2.121 0.155 RESID 33 (E): 0.914 -0.304 -1.849 -1.178 -3.174 0.309 RESID 34 (L): -1.933 0.078 -3.968 -2.681 -2.204 0.610 RESID 35 (Y): -0.227 -0.028 -4.248 -2.421 -1.218 -0.646 RESID 36 (K): -3.195 0.124 -1.928 -0.713 -2.377 0.850 RESID 37 (Y): -0.142 -0.062 -2.586 -2.102 -2.745 0.742 RESID 38 (A): 0.232 -0.378 -3.191 -2.911 -0.583 -0.262 RESID 39 (L): -1.099 -0.095 -2.891 -3.410 -1.725 0.391 RESID 40 (N): -1.238 -0.165 -3.866 -3.670 -2.228 -0.098 RESID 41 (E): 1.636 0.004 -3.158 -4.174 -2.130 0.257 RESID 42 (N): 2.389 0.135 -3.126 -3.189 -1.874 0.102 RESID 43 (S): -0.998 -0.205 -1.672 -2.058 -3.544 0.255 RESID 44 (N): 1.562 -0.230 -1.040 -2.433 -3.007 -0.262 RESID 45 (D): -0.425 -0.074 -2.122 -1.649 -3.044 0.193 RESID 46 (R): 0.788 0.200 -1.519 -3.675 -2.201 -0.709 RESID 47 (S): 3.470 -0.115 -2.297 -2.696 -2.843 -0.125 RESID 48 (E): 0.238 -0.500 -2.549 -2.002 -3.375 0.101 RESID 49 (H): 0.644 -0.333 -3.001 -1.144 -3.315 -0.437 RESID 50 (H): -1.312 0.009 -2.653 -2.739 -1.238 -0.614 RESID 51 (K): -2.674 -0.394 -2.599 -2.495 -3.143 -0.187 RESID 52 (K): 5.118 0.127 -2.313 -4.973 -2.254 -0.280 RESID 53 (P): ----- -0.163 -2.656 -2.919 -2.163 ----- RESID 54 (R): -0.802 -0.275 -2.375 -2.324 -1.646 0.213 RESID 55 (I): 1.547 0.365 -1.985 -4.159 -0.033 -0.199 RESID 56 (D): -1.658 -0.110 -2.885 -2.006 -4.635 0.204 RESID 57 (D): -0.780 -0.196 -1.494 -2.730 -2.844 -0.077 RESID 58 (S): 0.398 ----- -1.434 -2.103 -2.302 0.612 RESID 59 (S): 1.558 ----- -1.685 -1.839 -2.575 0.296 RESID 60 (D): -1.067 -0.266 -1.603 -2.348 -3.228 0.131 RESID 61 (L): -2.589 -0.508 -0.570 -2.520 -4.352 -0.517 RESID 62 (L): -2.854 -0.293 -1.536 -3.059 -4.260 -0.143 RESID 63 (K): 0.002 -0.254 -2.331 -2.988 -3.143 -0.418 RESID 64 (T): -0.011 -0.238 -1.836 -2.442 -3.509 0.577 RESID 65 (D): -1.302 ----- -2.298 -2.736 -3.030 -0.217 RESID 66 (E): -2.215 -0.141 -3.733 -2.186 -2.473 -0.618 DATA CS_STAT_INFO N RMS: 2.201 ppm Count: 62 Average Difference: -0.114 +/- 2.216 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 64 Average Difference: 0.120 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 2.705 ppm Count: 66 Average Difference: 2.550 +/- 0.909 ppm DATA CS_STAT_INFO CA RMS: 2.822 ppm Count: 67 Average Difference: 2.653 +/- 0.969 ppm DATA CS_STAT_INFO CB RMS: 2.784 ppm Count: 66 Average Difference: 2.646 +/- 0.872 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 62 Average Difference: -0.004 +/- 0.479 ppm