For BMRB entry 19860: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.435 4.435 4.141 0.294 RESID 2 (L): C 176.773 176.773 176.257 0.516 RESID 2 (L): CA 55.299 55.299 55.182 0.117 RESID 2 (L): CB 42.529 42.529 40.758 1.771 RESID 3 (K): N 123.220 123.220 117.923 5.297 RESID 3 (K): HA 4.325 4.325 4.027 0.298 RESID 3 (K): C 176.224 176.224 174.897 1.327 RESID 3 (K): CA 56.344 56.344 57.228 -0.884 RESID 3 (K): CB 33.335 33.335 31.743 1.592 RESID 3 (K): H 8.520 8.520 8.244 0.276 RESID 4 (H): N 119.727 119.727 119.528 0.199 RESID 4 (H): HA 4.721 4.721 4.793 -0.072 RESID 4 (H): C 175.318 175.318 173.871 1.447 RESID 4 (H): CA 55.941 55.941 56.342 -0.401 RESID 4 (H): CB 30.636 30.636 31.952 -1.316 RESID 4 (H): H 8.486 8.486 8.149 0.337 RESID 5 (G): N 110.318 110.318 106.017 4.301 RESID 5 (G): C 172.966 172.966 173.293 -0.327 RESID 5 (G): CA 45.146 45.146 44.406 0.740 RESID 5 (G): H 8.602 8.602 8.174 0.428 RESID 6 (K): N 120.808 120.808 123.020 -2.212 RESID 6 (K): HA 4.438 4.438 4.644 -0.206 RESID 6 (K): C 175.168 175.168 175.026 0.142 RESID 6 (K): CA 56.179 56.179 54.266 1.913 RESID 6 (K): CB 34.277 34.277 36.649 -2.372 RESID 6 (K): H 8.275 8.275 8.512 -0.237 RESID 7 (Y): N 118.666 118.666 119.987 -1.321 RESID 7 (Y): HA 5.513 5.513 5.395 0.118 RESID 7 (Y): C 176.004 176.004 176.113 -0.109 RESID 7 (Y): CA 56.971 56.971 57.496 -0.525 RESID 7 (Y): CB 41.032 41.032 39.201 1.831 RESID 7 (Y): H 8.351 8.351 8.540 -0.189 RESID 8 (V): N 115.920 115.920 119.605 -3.685 RESID 8 (V): HA 4.860 4.860 4.822 0.038 RESID 8 (V): C 173.220 173.220 173.461 -0.241 RESID 8 (V): CA 59.694 59.694 58.749 0.945 RESID 8 (V): CB 35.246 35.246 34.752 0.494 RESID 8 (V): H 9.057 9.057 8.833 0.224 RESID 9 (Y): N 118.786 118.786 117.183 1.603 RESID 9 (Y): HA 5.515 5.515 5.623 -0.108 RESID 9 (Y): C 175.072 175.072 175.878 -0.806 RESID 9 (Y): CA 56.576 56.576 55.885 0.691 RESID 9 (Y): CB 41.532 41.532 42.258 -0.726 RESID 9 (Y): H 9.117 9.117 8.631 0.486 RESID 10 (I): N 121.376 121.376 122.003 -0.627 RESID 10 (I): HA 4.887 4.887 4.685 0.202 RESID 10 (I): C 176.044 176.044 176.225 -0.181 RESID 10 (I): CA 58.948 58.948 58.316 0.632 RESID 10 (I): CB 38.537 38.537 37.978 0.559 RESID 10 (I): H 9.514 9.514 9.014 0.500 RESID 11 (D): N 126.501 126.501 128.309 -1.808 RESID 11 (D): HA 4.390 4.390 4.335 0.055 RESID 11 (D): C 175.850 175.850 176.422 -0.572 RESID 11 (D): CA 53.377 53.377 53.722 -0.345 RESID 11 (D): CB 41.808 41.808 40.165 1.643 RESID 11 (D): H 8.676 8.676 8.827 -0.151 RESID 12 (L): N 127.505 127.505 124.532 2.973 RESID 12 (L): HA 4.319 4.319 4.168 0.151 RESID 12 (L): C 176.132 176.132 177.737 -1.605 RESID 12 (L): CA 55.439 55.439 55.560 -0.121 RESID 12 (L): CB 40.312 40.312 42.210 -1.898 RESID 12 (L): H 7.692 7.692 7.695 -0.003 RESID 13 (N): N 114.351 114.351 114.449 -0.098 RESID 13 (N): HA 4.391 4.391 4.327 0.064 RESID 13 (N): C 174.440 174.440 174.901 -0.461 RESID 13 (N): CA 54.482 54.482 54.406 0.076 RESID 13 (N): CB 37.861 37.861 38.367 -0.506 RESID 13 (N): H 9.187 9.187 7.785 1.402 RESID 14 (N): N 115.057 115.057 117.107 -2.050 RESID 14 (N): HA 4.779 4.779 4.776 0.003 RESID 14 (N): C 176.213 176.213 175.403 0.810 RESID 14 (N): CA 52.149 52.149 52.025 0.124 RESID 14 (N): CB 38.727 38.727 38.106 0.621 RESID 14 (N): H 7.737 7.737 7.882 -0.145 RESID 15 (G): N 110.453 110.453 107.111 3.342 RESID 15 (G): C 172.968 172.968 173.874 -0.906 RESID 15 (G): CA 45.136 45.136 45.325 -0.188 RESID 15 (G): H 8.744 8.744 8.395 0.349 RESID 16 (K): N 116.557 116.557 118.778 -2.221 RESID 16 (K): HA 4.992 4.992 4.844 0.148 RESID 16 (K): C 175.214 175.214 173.934 1.280 RESID 16 (K): CA 54.653 54.653 54.459 0.194 RESID 16 (K): CB 35.359 35.359 35.602 -0.243 RESID 16 (K): H 7.559 7.559 7.672 -0.113 RESID 17 (Y): N 117.020 117.020 116.809 0.211 RESID 17 (Y): HA 5.551 5.551 4.808 0.743 RESID 17 (Y): C 175.491 175.491 174.393 1.098 RESID 17 (Y): CA 56.255 56.255 57.435 -1.180 RESID 17 (Y): CB 42.270 42.270 42.554 -0.284 RESID 17 (Y): H 8.577 8.577 8.352 0.225 RESID 18 (V): N 121.032 121.032 121.682 -0.650 RESID 18 (V): HA 5.027 5.027 4.551 0.476 RESID 18 (V): C 174.046 174.046 174.409 -0.363 RESID 18 (V): CA 59.711 59.711 60.397 -0.686 RESID 18 (V): CB 35.076 35.076 34.592 0.484 RESID 18 (V): H 8.829 8.829 8.450 0.379 RESID 19 (K): N 130.251 130.251 129.829 0.422 RESID 19 (K): HA 4.055 4.055 4.503 -0.448 RESID 19 (K): C 175.628 175.628 175.128 0.500 RESID 19 (K): CA 56.975 56.975 55.636 1.339 RESID 19 (K): CB 33.380 33.380 32.915 0.465 RESID 19 (K): H 8.388 8.388 8.682 -0.294 RESID 20 (V): N 127.530 127.530 125.734 1.796 RESID 20 (V): HA 4.946 4.946 4.321 0.625 RESID 20 (V): C 173.581 173.581 174.088 -0.507 RESID 20 (V): CA 60.483 60.483 59.255 1.228 RESID 20 (V): CB 35.665 35.665 35.297 0.368 RESID 20 (V): H 9.428 9.428 8.901 0.527 RESID 21 (R): N 125.804 125.804 128.809 -3.005 RESID 21 (R): HA 4.716 4.716 4.509 0.207 RESID 21 (R): C 174.905 174.905 175.223 -0.318 RESID 21 (R): CA 54.864 54.864 54.911 -0.047 RESID 21 (R): CB 32.881 32.881 30.415 2.466 RESID 21 (R): H 9.084 9.084 8.582 0.502 RESID 22 (I): N 124.167 124.167 127.079 -2.912 RESID 22 (I): HA 4.624 4.624 4.326 0.298 RESID 22 (I): C 175.887 175.887 174.699 1.188 RESID 22 (I): CA 59.717 59.717 59.115 0.602 RESID 22 (I): CB 38.699 38.699 37.205 1.494 RESID 22 (I): H 8.554 8.554 8.990 -0.436 RESID 23 (L): N 128.981 128.981 129.889 -0.908 RESID 23 (L): HA 4.663 4.663 4.472 0.191 RESID 23 (L): C 176.174 176.174 175.975 0.199 RESID 23 (L): CA 53.897 53.897 53.958 -0.061 RESID 23 (L): CB 43.556 43.556 41.343 2.213 RESID 23 (L): H 8.835 8.835 9.209 -0.374 RESID 24 (K): N 122.797 122.797 125.999 -3.202 RESID 24 (K): HA 4.568 4.568 4.341 0.227 RESID 24 (K): C 176.407 176.407 175.622 0.785 RESID 24 (K): CA 55.808 55.808 55.913 -0.105 RESID 24 (K): CB 34.082 34.082 32.871 1.210 RESID 24 (K): H 8.566 8.566 8.880 -0.314 RESID 25 (S): N 118.453 118.453 122.423 -3.970 RESID 25 (S): HA 4.477 4.477 4.811 -0.334 RESID 25 (S): C 175.038 175.038 174.224 0.814 RESID 25 (S): CA 58.146 58.146 57.125 1.021 RESID 25 (S): CB 63.977 63.977 62.896 1.081 RESID 25 (S): H 8.668 8.668 8.448 0.220 RESID 26 (R): N 123.008 123.008 126.426 -3.418 RESID 26 (R): HA 4.284 4.284 4.396 -0.112 RESID 26 (R): C 176.640 176.640 176.853 -0.213 RESID 26 (R): CA 57.171 57.171 58.002 -0.831 RESID 26 (R): CB 30.748 30.748 30.329 0.419 RESID 26 (R): H 8.667 8.667 7.860 0.807 RESID 27 (D): N 118.281 118.281 117.216 1.065 RESID 27 (D): HA 4.598 4.598 4.469 0.129 RESID 27 (D): C 176.028 176.028 176.790 -0.762 RESID 27 (D): CA 54.657 54.657 56.191 -1.534 RESID 27 (D): CB 41.416 41.416 39.964 1.452 RESID 27 (D): H 8.246 8.246 8.504 -0.258 RESID 28 (D): N 118.646 118.646 119.234 -0.588 RESID 28 (D): HA 4.563 4.563 4.470 0.093 RESID 28 (D): C 176.165 176.165 176.361 -0.196 RESID 28 (D): CA 54.822 54.822 56.036 -1.214 RESID 28 (D): CB 41.150 41.150 41.942 -0.792 RESID 28 (D): H 8.034 8.034 8.038 -0.004 RESID 29 (N): N 117.519 117.519 113.302 4.217 RESID 29 (N): HA 4.734 4.734 4.718 0.016 RESID 29 (N): C 175.116 175.116 174.181 0.935 RESID 29 (N): CA 53.951 53.951 54.385 -0.434 RESID 29 (N): CB 38.779 38.779 39.439 -0.660 RESID 29 (N): H 8.473 8.473 8.193 0.280 RESID 30 (S): N 114.910 114.910 115.081 -0.171 RESID 30 (S): HA 4.493 4.493 4.567 -0.074 RESID 30 (S): C 174.235 174.235 173.572 0.663 RESID 30 (S): CA 58.669 58.669 58.263 0.406 RESID 30 (S): CB 64.403 64.403 64.735 -0.332 RESID 30 (S): H 8.206 8.206 8.393 -0.187 RESID 31 (V): N 121.640 121.640 123.072 -1.432 RESID 31 (V): HA 4.090 4.090 4.009 0.081 RESID 31 (V): C 175.873 175.873 174.861 1.012 RESID 31 (V): CA 62.939 62.939 62.060 0.879 RESID 31 (V): CB 32.878 32.878 32.684 0.194 RESID 31 (V): H 8.242 8.242 7.204 1.038 RESID 32 (E): N 125.144 125.144 127.024 -1.880 RESID 32 (E): HA 4.417 4.417 4.838 -0.421 RESID 32 (E): C 175.532 175.532 175.567 -0.035 RESID 32 (E): CA 56.886 56.886 55.184 1.702 RESID 32 (E): CB 31.059 31.059 30.423 0.636 RESID 32 (E): H 8.679 8.679 8.511 0.168 RESID 33 (K): N 120.222 120.222 126.101 -5.879 RESID 33 (K): HA 4.574 4.574 4.335 0.239 RESID 33 (K): C 174.194 174.194 175.295 -1.101 RESID 33 (K): CA 55.324 55.324 54.131 1.193 RESID 33 (K): CB 35.258 35.258 32.786 2.472 RESID 33 (K): H 8.229 8.229 8.700 -0.471 RESID 34 (Y): N 121.014 121.014 122.648 -1.634 RESID 34 (Y): HA 4.910 4.910 4.575 0.335 RESID 34 (Y): C 175.667 175.667 176.748 -1.081 RESID 34 (Y): CA 56.984 56.984 57.386 -0.402 RESID 34 (Y): CB 40.036 40.036 39.037 0.999 RESID 34 (Y): H 8.552 8.552 8.231 0.321 RESID 35 (V): N 124.624 124.624 122.370 2.254 RESID 35 (V): HA 4.301 4.301 3.976 0.325 RESID 35 (V): C 175.490 175.490 176.123 -0.633 RESID 35 (V): CA 61.869 61.869 62.837 -0.968 RESID 35 (V): CB 33.510 33.510 33.042 0.468 RESID 35 (V): H 9.337 9.337 8.362 0.975 RESID 36 (L): N 127.814 127.814 123.446 4.368 RESID 36 (L): HA 4.326 4.326 4.509 -0.183 RESID 36 (L): C 177.355 177.355 176.449 0.906 RESID 36 (L): CA 56.612 56.612 54.825 1.786 RESID 36 (L): CB 41.899 41.899 42.458 -0.559 RESID 36 (L): H 8.845 8.845 8.359 0.486 RESID 37 (T): N 112.016 112.016 112.972 -0.956 RESID 37 (T): HA 4.904 4.904 4.178 0.726 RESID 37 (T): C 173.228 173.228 174.071 -0.843 RESID 37 (T): CA 61.023 61.023 61.670 -0.647 RESID 37 (T): CB 70.829 70.829 68.871 1.958 RESID 37 (T): H 7.374 7.374 7.500 -0.126 RESID 38 (S): N 111.049 111.049 119.080 -8.031 RESID 38 (S): HA 4.635 4.635 4.669 -0.034 RESID 38 (S): C 174.606 174.606 173.946 0.660 RESID 38 (S): CA 57.957 57.957 56.915 1.042 RESID 38 (S): CB 63.849 63.849 63.418 0.431 RESID 38 (S): H 8.387 8.387 8.159 0.228 RESID 39 (H): N 122.230 122.230 123.679 -1.449 RESID 39 (H): HA 4.768 4.768 4.319 0.449 RESID 39 (H): C 173.143 173.143 174.461 -1.318 RESID 39 (H): CA 56.328 56.328 56.035 0.293 RESID 39 (H): CB 29.938 29.938 29.390 0.548 RESID 39 (H): H 8.424 8.424 7.350 1.074 RESID 40 (V): N 126.582 126.582 121.314 5.268 RESID 40 (V): HA 4.915 4.915 4.764 0.151 RESID 40 (V): C 175.763 175.763 175.494 0.269 RESID 40 (V): CA 60.612 60.612 60.278 0.334 RESID 40 (V): CB 34.085 34.085 32.850 1.235 RESID 40 (V): H 8.364 8.364 8.281 0.083 RESID 41 (S): N 121.067 121.067 120.791 0.276 RESID 41 (S): HA 4.947 4.947 4.952 -0.005 RESID 41 (S): C 174.505 174.505 174.531 -0.026 RESID 41 (S): CA 57.001 57.001 56.703 0.298 RESID 41 (S): CB 65.504 65.504 66.044 -0.540 RESID 41 (S): H 9.297 9.297 9.098 0.199 RESID 42 (K): N 123.812 123.812 121.132 2.680 RESID 42 (K): HA 4.905 4.905 4.171 0.734 RESID 42 (K): C 175.037 175.037 176.217 -1.180 RESID 42 (K): CA 56.600 56.600 57.539 -0.939 RESID 42 (K): CB 32.827 32.827 32.708 0.119 RESID 42 (K): H 8.962 8.962 8.543 0.419 RESID 43 (N): N 115.779 115.779 118.554 -2.775 RESID 43 (N): HA 4.906 4.906 4.587 0.319 RESID 43 (N): C 173.479 173.479 174.449 -0.970 RESID 43 (N): CA 51.840 51.840 53.257 -1.417 RESID 43 (N): CB 40.763 40.763 38.751 2.012 RESID 43 (N): H 8.053 8.053 7.997 0.056 RESID 44 (R): N 124.471 124.471 123.325 1.146 RESID 44 (R): HA 3.217 3.217 4.074 -0.857 RESID 44 (R): C 173.869 173.869 174.108 -0.239 RESID 44 (R): CA 54.034 54.034 53.729 0.305 RESID 44 (R): CB 29.917 29.917 29.739 0.178 RESID 44 (R): H 8.565 8.565 8.347 0.218 RESID 45 (P): HA 4.123 4.123 4.309 -0.186 RESID 45 (P): C 176.434 176.434 175.946 0.488 RESID 45 (P): CA 62.292 62.292 62.367 -0.075 RESID 45 (P): CB 32.110 32.110 32.358 -0.248 RESID 46 (K): N 122.529 122.529 123.073 -0.544 RESID 46 (K): HA 4.110 4.110 4.177 -0.067 RESID 46 (K): C 176.931 176.931 177.467 -0.536 RESID 46 (K): CA 57.000 57.000 57.207 -0.207 RESID 46 (K): CB 33.095 33.095 32.895 0.201 RESID 46 (K): H 8.470 8.470 8.297 0.173 RESID 47 (N): N 117.122 117.122 118.088 -0.966 RESID 47 (N): HA 4.589 4.589 4.624 -0.035 RESID 47 (N): C 174.011 174.011 175.383 -1.372 RESID 47 (N): CA 53.493 53.493 53.607 -0.114 RESID 47 (N): CB 37.868 37.868 38.522 -0.654 RESID 47 (N): H 8.745 8.745 8.254 0.491 RESID 48 (A): N 119.908 119.908 122.655 -2.747 RESID 48 (A): HA 4.609 4.609 4.381 0.228 RESID 48 (A): C 176.506 176.506 177.012 -0.506 RESID 48 (A): CA 51.136 51.136 51.686 -0.550 RESID 48 (A): CB 22.389 22.389 20.349 2.040 RESID 48 (A): H 7.394 7.394 7.455 -0.061 RESID 49 (I): N 123.192 123.192 121.296 1.896 RESID 49 (I): HA 4.140 4.140 4.302 -0.162 RESID 49 (I): C 174.731 174.731 175.306 -0.575 RESID 49 (I): CA 61.597 61.597 60.505 1.092 RESID 49 (I): CB 38.166 38.166 36.903 1.263 RESID 49 (I): H 8.878 8.878 8.619 0.259 RESID 50 (V): N 127.552 127.552 122.345 5.207 RESID 50 (V): HA 5.289 5.289 5.621 -0.332 RESID 50 (V): C 176.411 176.411 175.454 0.957 RESID 50 (V): CA 60.499 60.499 59.825 0.674 RESID 50 (V): CB 33.890 33.890 33.891 -0.001 RESID 50 (V): H 8.371 8.371 8.244 0.127 RESID 51 (I): N 126.906 126.906 126.315 0.591 RESID 51 (I): HA 4.691 4.691 4.437 0.254 RESID 51 (I): C 175.322 175.322 175.155 0.167 RESID 51 (I): CA 59.439 59.439 60.153 -0.714 RESID 51 (I): CB 41.189 41.189 40.788 0.401 RESID 51 (I): H 9.314 9.314 9.121 0.193 RESID 52 (K): N 123.523 123.523 127.457 -3.934 RESID 52 (K): HA 4.686 4.686 4.372 0.314 RESID 52 (K): C 178.237 178.237 177.995 0.242 RESID 52 (K): CA 56.120 56.120 56.411 -0.291 RESID 52 (K): CB 33.392 33.392 33.522 -0.130 RESID 52 (K): H 8.737 8.737 8.777 -0.040 RESID 53 (M): N 119.701 119.701 123.244 -3.543 RESID 53 (M): HA 3.908 3.908 4.023 -0.115 RESID 53 (M): C 177.401 177.401 178.242 -0.841 RESID 53 (M): CA 58.725 58.725 59.917 -1.192 RESID 53 (M): CB 33.383 33.383 32.214 1.169 RESID 53 (M): H 8.799 8.799 8.345 0.454 RESID 54 (D): N 113.357 113.357 118.162 -4.805 RESID 54 (D): HA 4.288 4.288 4.350 -0.062 RESID 54 (D): C 176.649 176.649 177.161 -0.512 RESID 54 (D): CA 56.682 56.682 56.816 -0.134 RESID 54 (D): CB 40.670 40.670 40.592 0.078 RESID 54 (D): H 8.262 8.262 8.504 -0.242 RESID 55 (N): N 114.935 114.935 116.312 -1.377 RESID 55 (N): HA 5.001 5.001 4.699 0.302 RESID 55 (N): C 175.032 175.032 175.781 -0.749 RESID 55 (N): CA 52.897 52.897 53.980 -1.083 RESID 55 (N): CB 39.184 39.184 39.657 -0.473 RESID 55 (N): H 7.971 7.971 7.993 -0.022 RESID 56 (L): N 120.385 120.385 123.643 -3.258 RESID 56 (L): HA 4.488 4.488 4.495 -0.007 RESID 56 (L): C 174.131 174.131 174.779 -0.648 RESID 56 (L): CA 52.912 52.912 52.317 0.595 RESID 56 (L): CB 41.958 41.958 40.457 1.501 RESID 56 (L): H 7.331 7.331 7.503 -0.172 RESID 57 (P): HA 4.617 4.617 4.604 0.013 RESID 57 (P): C 178.627 178.627 177.678 0.949 RESID 57 (P): CA 62.751 62.751 62.594 0.157 RESID 57 (P): CB 32.718 32.718 32.515 0.203 RESID 58 (I): N 125.295 125.295 119.004 6.291 RESID 58 (I): HA 3.783 3.783 3.836 -0.053 RESID 58 (I): C 176.776 176.776 177.358 -0.582 RESID 58 (I): CA 64.583 64.583 64.537 0.047 RESID 58 (I): CB 37.959 37.959 37.339 0.620 RESID 58 (I): H 8.882 8.882 8.423 0.459 RESID 59 (E): N 118.869 118.869 120.622 -1.753 RESID 59 (E): HA 4.254 4.254 4.125 0.129 RESID 59 (E): C 179.370 179.370 178.972 0.398 RESID 59 (E): CA 59.757 59.757 59.341 0.416 RESID 59 (E): CB 29.053 29.053 28.218 0.835 RESID 59 (E): H 9.348 9.348 8.938 0.410 RESID 60 (V): N 118.990 118.990 121.344 -2.354 RESID 60 (V): HA 3.772 3.772 3.637 0.135 RESID 60 (V): C 177.451 177.451 178.182 -0.731 RESID 60 (V): CA 65.331 65.331 66.179 -0.848 RESID 60 (V): CB 31.869 31.869 31.517 0.352 RESID 60 (V): H 7.290 7.290 7.380 -0.090 RESID 61 (K): N 120.824 120.824 119.496 1.328 RESID 61 (K): HA 3.782 3.782 3.922 -0.140 RESID 61 (K): C 179.444 179.444 178.780 0.664 RESID 61 (K): CA 61.060 61.060 59.999 1.061 RESID 61 (K): CB 32.196 32.196 31.951 0.245 RESID 61 (K): H 8.043 8.043 8.235 -0.192 RESID 62 (D): N 119.231 119.231 120.634 -1.403 RESID 62 (D): HA 4.427 4.427 4.246 0.181 RESID 62 (D): C 178.420 178.420 177.980 0.440 RESID 62 (D): CA 57.851 57.851 57.613 0.238 RESID 62 (D): CB 40.780 40.780 40.513 0.267 RESID 62 (D): H 8.766 8.766 8.168 0.598 RESID 63 (K): N 119.623 119.623 119.344 0.279 RESID 63 (K): HA 4.025 4.025 4.074 -0.049 RESID 63 (K): C 178.866 178.866 179.372 -0.506 RESID 63 (K): CA 59.667 59.667 58.692 0.975 RESID 63 (K): CB 32.929 32.929 32.148 0.781 RESID 63 (K): H 7.391 7.391 7.931 -0.540 RESID 64 (L): N 118.806 118.806 119.329 -0.523 RESID 64 (L): HA 4.216 4.216 4.029 0.187 RESID 64 (L): C 178.793 178.793 178.571 0.222 RESID 64 (L): CA 58.011 58.011 57.959 0.052 RESID 64 (L): CB 42.251 42.251 41.319 0.931 RESID 64 (L): H 8.357 8.357 8.205 0.152 RESID 65 (T): N 115.102 115.102 115.426 -0.324 RESID 65 (T): HA 3.920 3.920 3.557 0.363 RESID 65 (T): C 176.410 176.410 176.474 -0.064 RESID 65 (T): CA 66.705 66.705 67.039 -0.334 RESID 65 (T): CB 68.876 68.876 68.423 0.453 RESID 65 (T): H 8.343 8.343 8.153 0.190 RESID 66 (R): N 119.405 119.405 119.710 -0.305 RESID 66 (R): HA 4.067 4.067 4.124 -0.057 RESID 66 (R): C 177.988 177.988 177.425 0.563 RESID 66 (R): CA 58.961 58.961 58.824 0.137 RESID 66 (R): CB 30.302 30.302 30.016 0.286 RESID 66 (R): H 7.832 7.832 8.360 -0.528 RESID 67 (F): N 117.304 117.304 119.751 -2.447 RESID 67 (F): HA 4.323 4.323 4.396 -0.073 RESID 67 (F): C 177.141 177.141 176.104 1.037 RESID 67 (F): CA 59.989 59.989 60.514 -0.525 RESID 67 (F): CB 39.269 39.269 40.305 -1.036 RESID 67 (F): H 8.190 8.190 7.714 0.476 RESID 68 (F): N 114.297 114.297 112.450 1.847 RESID 68 (F): HA 4.696 4.696 4.730 -0.034 RESID 68 (F): C 175.969 175.969 175.088 0.881 RESID 68 (F): CA 59.112 59.112 57.606 1.506 RESID 68 (F): CB 40.100 40.100 39.522 0.578 RESID 68 (F): H 8.087 8.087 7.557 0.530 RESID 69 (L): N 119.594 119.594 120.280 -0.686 RESID 69 (L): HA 4.476 4.476 4.374 0.102 RESID 69 (L): C 177.425 177.425 177.270 0.155 RESID 69 (L): CA 55.805 55.805 55.828 -0.023 RESID 69 (L): CB 41.399 41.399 43.168 -1.769 RESID 69 (L): H 7.823 7.823 7.027 0.796 RESID 70 (L): N 119.723 119.723 114.987 4.736 RESID 70 (L): HA 4.341 4.341 3.830 0.511 RESID 70 (L): C 177.443 177.443 175.534 1.909 RESID 70 (L): CA 55.288 55.288 55.539 -0.252 RESID 70 (L): CB 42.205 42.205 39.263 2.942 RESID 70 (L): H 7.905 7.905 7.994 -0.089 RESID 71 (E): N 120.533 120.533 118.191 2.342 RESID 71 (E): HA 4.200 4.200 4.018 0.182 RESID 71 (E): C 176.250 176.250 175.267 0.983 RESID 71 (E): CA 56.609 56.609 56.853 -0.244 RESID 71 (E): CB 30.475 30.475 30.333 0.142 RESID 71 (E): H 8.244 8.244 7.936 0.308 RESID 72 (H): N 119.783 119.783 121.563 -1.780 RESID 72 (H): HA 4.623 4.623 4.863 -0.240 RESID 72 (H): C 174.645 174.645 173.997 0.648 RESID 72 (H): CA 55.737 55.737 55.694 0.043 RESID 72 (H): CB 29.901 29.901 30.476 -0.575 RESID 72 (H): H 8.403 8.403 8.284 0.119 RESID 73 (H): N 120.199 120.199 123.209 -3.010 RESID 73 (H): HA 4.625 4.625 4.716 -0.091 RESID 73 (H): C 174.552 174.552 174.805 -0.253 RESID 73 (H): CA 55.754 55.754 57.474 -1.720 RESID 73 (H): CB 29.976 29.976 31.264 -1.288 RESID 73 (H): H 8.539 8.539 8.654 -0.115 RESID 74 (H): N 120.457 120.457 117.922 2.535 RESID 74 (H): HA 4.655 4.655 4.525 0.130 RESID 74 (H): C 174.638 174.638 174.037 0.601 RESID 74 (H): CA 55.771 55.771 55.411 0.360 RESID 74 (H): CB 29.916 29.916 29.672 0.244 RESID 74 (H): H 8.681 8.681 8.409 0.272 RESID 75 (H): N 120.782 120.782 122.630 -1.848 RESID 75 (H): HA 4.671 4.671 4.508 0.163 RESID 75 (H): C 174.525 174.525 174.086 0.439 RESID 75 (H): CA 55.758 55.758 56.101 -0.343 RESID 75 (H): CB 29.934 29.934 30.668 -0.734 RESID 75 (H): H 8.755 8.755 7.994 0.761 RESID 76 (H): N 120.737 120.737 122.860 -2.123 RESID 76 (H): HA 4.666 4.666 4.180 0.486 RESID 76 (H): C 173.873 173.873 173.481 0.392 RESID 76 (H): CA 55.921 55.921 56.737 -0.816 RESID 76 (H): CB 29.848 29.848 29.189 0.658 RESID 76 (H): H 8.693 8.693 8.508 0.185 N HA C CA CB H RESID 3 (K): 5.297 0.298 1.327 -0.884 1.592 0.276 RESID 4 (H): 0.199 -0.072 1.447 -0.401 -1.316 0.337 RESID 5 (G): 4.301 ----- -0.327 0.740 ----- 0.428 RESID 6 (K): -2.212 -0.206 0.142 1.913 -2.372 -0.237 RESID 7 (Y): -1.321 0.118 -0.109 -0.525 1.831 -0.189 RESID 8 (V): -3.685 0.038 -0.241 0.945 0.494 0.224 RESID 9 (Y): 1.603 -0.108 -0.806 0.691 -0.726 0.486 RESID 10 (I): -0.627 0.202 -0.181 0.632 0.559 0.500 RESID 11 (D): -1.808 0.055 -0.572 -0.345 1.643 -0.151 RESID 12 (L): 2.973 0.151 -1.605 -0.121 -1.898 -0.003 RESID 13 (N): -0.098 0.064 -0.461 0.076 -0.506 1.402 RESID 14 (N): -2.050 0.003 0.810 0.124 0.621 -0.145 RESID 15 (G): 3.342 ----- -0.906 -0.188 ----- 0.349 RESID 16 (K): -2.221 0.148 1.280 0.194 -0.243 -0.113 RESID 17 (Y): 0.211 0.743 1.098 -1.180 -0.284 0.225 RESID 18 (V): -0.650 0.476 -0.363 -0.686 0.484 0.379 RESID 19 (K): 0.422 -0.448 0.500 1.339 0.465 -0.294 RESID 20 (V): 1.796 0.625 -0.507 1.228 0.368 0.527 RESID 21 (R): -3.005 0.207 -0.318 -0.047 2.466 0.502 RESID 22 (I): -2.912 0.298 1.188 0.602 1.494 -0.436 RESID 23 (L): -0.908 0.191 0.199 -0.061 2.213 -0.374 RESID 24 (K): -3.202 0.227 0.785 -0.105 1.210 -0.314 RESID 25 (S): -3.970 -0.334 0.814 1.021 1.081 0.220 RESID 26 (R): -3.418 -0.112 -0.213 -0.831 0.419 0.807 RESID 27 (D): 1.065 0.129 -0.762 -1.534 1.452 -0.258 RESID 28 (D): -0.588 0.093 -0.196 -1.214 -0.792 -0.004 RESID 29 (N): 4.217 0.016 0.935 -0.434 -0.660 0.280 RESID 30 (S): -0.171 -0.074 0.663 0.406 -0.332 -0.187 RESID 31 (V): -1.432 0.081 1.012 0.879 0.194 1.038 RESID 32 (E): -1.880 -0.421 -0.035 1.702 0.636 0.168 RESID 33 (K): -5.879 0.239 -1.101 1.193 2.472 -0.471 RESID 34 (Y): -1.634 0.335 -1.081 -0.402 0.999 0.321 RESID 35 (V): 2.254 0.325 -0.633 -0.968 0.468 0.975 RESID 36 (L): 4.368 -0.183 0.906 1.786 -0.559 0.486 RESID 37 (T): -0.956 0.726 -0.843 -0.647 1.958 -0.126 RESID 38 (S): -8.031 -0.034 0.660 1.042 0.431 0.228 RESID 39 (H): -1.449 0.449 -1.318 0.293 0.548 1.074 RESID 40 (V): 5.268 0.151 0.269 0.334 1.235 0.083 RESID 41 (S): 0.276 -0.005 -0.026 0.298 -0.540 0.199 RESID 42 (K): 2.680 0.734 -1.180 -0.939 0.119 0.419 RESID 43 (N): -2.775 0.319 -0.970 -1.417 2.012 0.056 RESID 44 (R): 1.146 -0.857 -0.239 0.305 0.178 0.218 RESID 45 (P): ----- -0.186 0.488 -0.075 -0.248 ----- RESID 46 (K): -0.544 -0.067 -0.536 -0.207 0.201 0.173 RESID 47 (N): -0.966 -0.035 -1.372 -0.114 -0.654 0.491 RESID 48 (A): -2.747 0.228 -0.506 -0.550 2.040 -0.061 RESID 49 (I): 1.896 -0.162 -0.575 1.092 1.263 0.259 RESID 50 (V): 5.207 -0.332 0.957 0.674 -0.001 0.127 RESID 51 (I): 0.591 0.254 0.167 -0.714 0.401 0.193 RESID 52 (K): -3.934 0.314 0.242 -0.291 -0.130 -0.040 RESID 53 (M): -3.543 -0.115 -0.841 -1.192 1.169 0.454 RESID 54 (D): -4.805 -0.062 -0.512 -0.134 0.078 -0.242 RESID 55 (N): -1.377 0.302 -0.749 -1.083 -0.473 -0.022 RESID 56 (L): -3.258 -0.007 -0.648 0.595 1.501 -0.172 RESID 57 (P): ----- 0.013 0.949 0.157 0.203 ----- RESID 58 (I): 6.291 -0.053 -0.582 0.047 0.620 0.459 RESID 59 (E): -1.753 0.129 0.398 0.416 0.835 0.410 RESID 60 (V): -2.354 0.135 -0.731 -0.848 0.352 -0.090 RESID 61 (K): 1.328 -0.140 0.664 1.061 0.245 -0.192 RESID 62 (D): -1.403 0.181 0.440 0.238 0.267 0.598 RESID 63 (K): 0.279 -0.049 -0.506 0.975 0.781 -0.540 RESID 64 (L): -0.523 0.187 0.222 0.052 0.931 0.152 RESID 65 (T): -0.324 0.363 -0.064 -0.334 0.453 0.190 RESID 66 (R): -0.305 -0.057 0.563 0.137 0.286 -0.528 RESID 67 (F): -2.447 -0.073 1.037 -0.525 -1.036 0.476 RESID 68 (F): 1.847 -0.034 0.881 1.506 0.578 0.530 RESID 69 (L): -0.686 0.102 0.155 -0.023 -1.769 0.796 RESID 70 (L): 4.736 0.511 1.909 -0.252 2.942 -0.089 RESID 71 (E): 2.342 0.182 0.983 -0.244 0.142 0.308 RESID 72 (H): -1.780 -0.240 0.648 0.043 -0.575 0.119 RESID 73 (H): -3.010 -0.091 -0.253 -1.720 -1.288 -0.115 RESID 74 (H): 2.535 0.130 0.601 0.360 0.244 0.272 RESID 75 (H): -1.848 0.163 0.439 -0.343 -0.734 0.761 RESID 76 (H): -2.123 0.486 0.392 -0.816 0.658 0.185 DATA CS_STAT_INFO N RMS: 2.839 ppm Count: 72 Average Difference: 0.391 +/- 2.831 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 77 Average Difference: -0.084 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 0.772 ppm Count: 75 Average Difference: -0.051 +/- 0.775 ppm DATA CS_STAT_INFO CA RMS: 0.803 ppm Count: 75 Average Difference: -0.038 +/- 0.807 ppm DATA CS_STAT_INFO CB RMS: 1.125 ppm Count: 73 Average Difference: -0.417 +/- 1.052 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 72 Average Difference: -0.191 +/- 0.390 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.435 4.435 4.611 -0.176 RESID 2 (L): C 176.773 176.773 175.968 0.805 RESID 2 (L): CA 55.299 55.299 54.717 0.582 RESID 2 (L): CB 42.529 42.529 43.479 -0.950 RESID 3 (K): N 123.220 123.220 123.260 -0.040 RESID 3 (K): HA 4.325 4.325 4.601 -0.276 RESID 3 (K): C 176.224 176.224 175.849 0.375 RESID 3 (K): CA 56.344 56.344 56.056 0.288 RESID 3 (K): CB 33.335 33.335 32.881 0.454 RESID 3 (K): H 8.520 8.520 8.558 -0.038 RESID 4 (H): N 119.727 119.727 123.276 -3.549 RESID 4 (H): HA 4.721 4.721 4.789 -0.068 RESID 4 (H): C 175.318 175.318 174.439 0.879 RESID 4 (H): CA 55.941 55.941 56.794 -0.853 RESID 4 (H): CB 30.636 30.636 31.274 -0.638 RESID 4 (H): H 8.486 8.486 8.515 -0.029 RESID 5 (G): N 110.318 110.318 104.904 5.414 RESID 5 (G): C 172.966 172.966 173.296 -0.330 RESID 5 (G): CA 45.146 45.146 44.698 0.448 RESID 5 (G): H 8.602 8.602 7.905 0.697 RESID 6 (K): N 120.808 120.808 124.542 -3.734 RESID 6 (K): HA 4.438 4.438 4.780 -0.342 RESID 6 (K): C 175.168 175.168 175.268 -0.100 RESID 6 (K): CA 56.179 56.179 54.527 1.652 RESID 6 (K): CB 34.277 34.277 36.994 -2.717 RESID 6 (K): H 8.275 8.275 8.463 -0.188 RESID 7 (Y): N 118.666 118.666 121.528 -2.862 RESID 7 (Y): HA 5.513 5.513 5.067 0.446 RESID 7 (Y): C 176.004 176.004 176.309 -0.305 RESID 7 (Y): CA 56.971 56.971 58.428 -1.458 RESID 7 (Y): CB 41.032 41.032 38.652 2.380 RESID 7 (Y): H 8.351 8.351 8.749 -0.398 RESID 8 (V): N 115.920 115.920 120.082 -4.162 RESID 8 (V): HA 4.860 4.860 4.596 0.264 RESID 8 (V): C 173.220 173.220 173.515 -0.295 RESID 8 (V): CA 59.694 59.694 59.498 0.195 RESID 8 (V): CB 35.246 35.246 34.505 0.741 RESID 8 (V): H 9.057 9.057 8.977 0.080 RESID 9 (Y): N 118.786 118.786 117.577 1.209 RESID 9 (Y): HA 5.515 5.515 5.532 -0.017 RESID 9 (Y): C 175.072 175.072 175.797 -0.725 RESID 9 (Y): CA 56.576 56.576 56.071 0.505 RESID 9 (Y): CB 41.532 41.532 42.197 -0.665 RESID 9 (Y): H 9.117 9.117 8.508 0.609 RESID 10 (I): N 121.376 121.376 122.007 -0.631 RESID 10 (I): HA 4.887 4.887 4.900 -0.013 RESID 10 (I): C 176.044 176.044 176.362 -0.318 RESID 10 (I): CA 58.948 58.948 58.359 0.589 RESID 10 (I): CB 38.537 38.537 38.038 0.499 RESID 10 (I): H 9.514 9.514 9.163 0.351 RESID 11 (D): N 126.501 126.501 128.953 -2.452 RESID 11 (D): HA 4.390 4.390 4.304 0.086 RESID 11 (D): C 175.850 175.850 176.371 -0.521 RESID 11 (D): CA 53.377 53.377 54.014 -0.638 RESID 11 (D): CB 41.808 41.808 39.904 1.904 RESID 11 (D): H 8.676 8.676 8.717 -0.041 RESID 12 (L): N 127.505 127.505 124.158 3.347 RESID 12 (L): HA 4.319 4.319 4.023 0.296 RESID 12 (L): C 176.132 176.132 177.512 -1.380 RESID 12 (L): CA 55.439 55.439 56.373 -0.934 RESID 12 (L): CB 40.312 40.312 42.108 -1.796 RESID 12 (L): H 7.692 7.692 7.768 -0.076 RESID 13 (N): N 114.351 114.351 112.627 1.724 RESID 13 (N): HA 4.391 4.391 4.276 0.115 RESID 13 (N): C 174.440 174.440 175.051 -0.611 RESID 13 (N): CA 54.482 54.482 54.550 -0.068 RESID 13 (N): CB 37.861 37.861 37.847 0.014 RESID 13 (N): H 9.187 9.187 7.622 1.565 RESID 14 (N): N 115.057 115.057 117.371 -2.314 RESID 14 (N): HA 4.779 4.779 4.619 0.160 RESID 14 (N): C 176.213 176.213 175.448 0.765 RESID 14 (N): CA 52.149 52.149 53.048 -0.899 RESID 14 (N): CB 38.727 38.727 38.047 0.680 RESID 14 (N): H 7.737 7.737 8.127 -0.390 RESID 15 (G): N 110.453 110.453 105.587 4.866 RESID 15 (G): C 172.968 172.968 173.706 -0.738 RESID 15 (G): CA 45.136 45.136 44.838 0.298 RESID 15 (G): H 8.744 8.744 8.180 0.564 RESID 16 (K): N 116.557 116.557 118.506 -1.949 RESID 16 (K): HA 4.992 4.992 5.027 -0.035 RESID 16 (K): C 175.214 175.214 174.092 1.122 RESID 16 (K): CA 54.653 54.653 55.147 -0.494 RESID 16 (K): CB 35.359 35.359 36.043 -0.684 RESID 16 (K): H 7.559 7.559 7.616 -0.057 RESID 17 (Y): N 117.020 117.020 118.092 -1.072 RESID 17 (Y): HA 5.551 5.551 4.895 0.656 RESID 17 (Y): C 175.491 175.491 174.319 1.172 RESID 17 (Y): CA 56.255 56.255 57.243 -0.988 RESID 17 (Y): CB 42.270 42.270 42.698 -0.428 RESID 17 (Y): H 8.577 8.577 9.155 -0.578 RESID 18 (V): N 121.032 121.032 122.082 -1.050 RESID 18 (V): HA 5.027 5.027 4.541 0.486 RESID 18 (V): C 174.046 174.046 174.214 -0.168 RESID 18 (V): CA 59.711 59.711 60.450 -0.739 RESID 18 (V): CB 35.076 35.076 34.558 0.518 RESID 18 (V): H 8.829 8.829 8.542 0.287 RESID 19 (K): N 130.251 130.251 130.019 0.232 RESID 19 (K): HA 4.055 4.055 4.842 -0.787 RESID 19 (K): C 175.628 175.628 175.304 0.324 RESID 19 (K): CA 56.975 56.975 54.996 1.979 RESID 19 (K): CB 33.380 33.380 33.656 -0.276 RESID 19 (K): H 8.388 8.388 8.220 0.168 RESID 20 (V): N 127.530 127.530 124.998 2.532 RESID 20 (V): HA 4.946 4.946 4.447 0.499 RESID 20 (V): C 173.581 173.581 173.874 -0.293 RESID 20 (V): CA 60.483 60.483 59.376 1.107 RESID 20 (V): CB 35.665 35.665 35.577 0.088 RESID 20 (V): H 9.428 9.428 9.063 0.365 RESID 21 (R): N 125.804 125.804 128.778 -2.974 RESID 21 (R): HA 4.716 4.716 4.436 0.280 RESID 21 (R): C 174.905 174.905 175.322 -0.417 RESID 21 (R): CA 54.864 54.864 55.240 -0.376 RESID 21 (R): CB 32.881 32.881 30.211 2.670 RESID 21 (R): H 9.084 9.084 8.673 0.411 RESID 22 (I): N 124.167 124.167 127.453 -3.286 RESID 22 (I): HA 4.624 4.624 4.222 0.402 RESID 22 (I): C 175.887 175.887 174.528 1.359 RESID 22 (I): CA 59.717 59.717 59.246 0.471 RESID 22 (I): CB 38.699 38.699 36.715 1.984 RESID 22 (I): H 8.554 8.554 9.058 -0.504 RESID 23 (L): N 128.981 128.981 129.842 -0.861 RESID 23 (L): HA 4.663 4.663 4.714 -0.051 RESID 23 (L): C 176.174 176.174 175.580 0.594 RESID 23 (L): CA 53.897 53.897 53.653 0.244 RESID 23 (L): CB 43.556 43.556 41.799 1.757 RESID 23 (L): H 8.835 8.835 8.958 -0.123 RESID 24 (K): N 122.797 122.797 126.283 -3.486 RESID 24 (K): HA 4.568 4.568 4.279 0.289 RESID 24 (K): C 176.407 176.407 175.435 0.972 RESID 24 (K): CA 55.808 55.808 55.420 0.388 RESID 24 (K): CB 34.082 34.082 33.283 0.799 RESID 24 (K): H 8.566 8.566 8.750 -0.184 RESID 25 (S): N 118.453 118.453 123.776 -5.323 RESID 25 (S): HA 4.477 4.477 4.486 -0.009 RESID 25 (S): C 175.038 175.038 173.880 1.158 RESID 25 (S): CA 58.146 58.146 57.475 0.671 RESID 25 (S): CB 63.977 63.977 62.743 1.234 RESID 25 (S): H 8.668 8.668 8.858 -0.190 RESID 26 (R): N 123.008 123.008 125.974 -2.966 RESID 26 (R): HA 4.284 4.284 4.322 -0.038 RESID 26 (R): C 176.640 176.640 176.475 0.165 RESID 26 (R): CA 57.171 57.171 58.283 -1.112 RESID 26 (R): CB 30.748 30.748 30.484 0.264 RESID 26 (R): H 8.667 8.667 7.658 1.009 RESID 27 (D): N 118.281 118.281 118.040 0.241 RESID 27 (D): HA 4.598 4.598 4.463 0.135 RESID 27 (D): C 176.028 176.028 176.946 -0.918 RESID 27 (D): CA 54.657 54.657 56.612 -1.955 RESID 27 (D): CB 41.416 41.416 40.227 1.189 RESID 27 (D): H 8.246 8.246 8.673 -0.427 RESID 28 (D): N 118.646 118.646 117.984 0.662 RESID 28 (D): HA 4.563 4.563 4.606 -0.043 RESID 28 (D): C 176.165 176.165 175.813 0.352 RESID 28 (D): CA 54.822 54.822 56.041 -1.219 RESID 28 (D): CB 41.150 41.150 41.659 -0.509 RESID 28 (D): H 8.034 8.034 8.048 -0.014 RESID 29 (N): N 117.519 117.519 113.357 4.162 RESID 29 (N): HA 4.734 4.734 4.747 -0.013 RESID 29 (N): C 175.116 175.116 173.854 1.262 RESID 29 (N): CA 53.951 53.951 54.408 -0.457 RESID 29 (N): CB 38.779 38.779 39.407 -0.628 RESID 29 (N): H 8.473 8.473 8.260 0.213 RESID 30 (S): N 114.910 114.910 114.690 0.220 RESID 30 (S): HA 4.493 4.493 4.589 -0.096 RESID 30 (S): C 174.235 174.235 173.125 1.110 RESID 30 (S): CA 58.669 58.669 58.194 0.474 RESID 30 (S): CB 64.403 64.403 63.982 0.421 RESID 30 (S): H 8.206 8.206 8.182 0.024 RESID 31 (V): N 121.640 121.640 124.493 -2.853 RESID 31 (V): HA 4.090 4.090 3.946 0.144 RESID 31 (V): C 175.873 175.873 174.641 1.232 RESID 31 (V): CA 62.939 62.939 62.357 0.582 RESID 31 (V): CB 32.878 32.878 31.759 1.119 RESID 31 (V): H 8.242 8.242 7.704 0.538 RESID 32 (E): N 125.144 125.144 128.990 -3.846 RESID 32 (E): HA 4.417 4.417 4.651 -0.234 RESID 32 (E): C 175.532 175.532 175.217 0.315 RESID 32 (E): CA 56.886 56.886 55.118 1.768 RESID 32 (E): CB 31.059 31.059 29.787 1.272 RESID 32 (E): H 8.679 8.679 8.627 0.052 RESID 33 (K): N 120.222 120.222 126.462 -6.240 RESID 33 (K): HA 4.574 4.574 4.282 0.292 RESID 33 (K): C 174.194 174.194 175.255 -1.061 RESID 33 (K): CA 55.324 55.324 55.255 0.070 RESID 33 (K): CB 35.258 35.258 33.174 2.084 RESID 33 (K): H 8.229 8.229 8.655 -0.426 RESID 34 (Y): N 121.014 121.014 123.476 -2.462 RESID 34 (Y): HA 4.910 4.910 4.782 0.128 RESID 34 (Y): C 175.667 175.667 176.721 -1.054 RESID 34 (Y): CA 56.984 56.984 57.703 -0.719 RESID 34 (Y): CB 40.036 40.036 39.328 0.708 RESID 34 (Y): H 8.552 8.552 8.240 0.312 RESID 35 (V): N 124.624 124.624 122.051 2.573 RESID 35 (V): HA 4.301 4.301 3.961 0.340 RESID 35 (V): C 175.490 175.490 176.531 -1.041 RESID 35 (V): CA 61.869 61.869 62.941 -1.073 RESID 35 (V): CB 33.510 33.510 33.098 0.412 RESID 35 (V): H 9.337 9.337 8.270 1.067 RESID 36 (L): N 127.814 127.814 125.666 2.148 RESID 36 (L): HA 4.326 4.326 4.491 -0.165 RESID 36 (L): C 177.355 177.355 176.490 0.865 RESID 36 (L): CA 56.612 56.612 55.748 0.864 RESID 36 (L): CB 41.899 41.899 41.811 0.088 RESID 36 (L): H 8.845 8.845 8.501 0.344 RESID 37 (T): N 112.016 112.016 113.763 -1.747 RESID 37 (T): HA 4.904 4.904 4.286 0.618 RESID 37 (T): C 173.228 173.228 174.350 -1.122 RESID 37 (T): CA 61.023 61.023 61.272 -0.249 RESID 37 (T): CB 70.829 70.829 69.675 1.153 RESID 37 (T): H 7.374 7.374 7.549 -0.175 RESID 38 (S): N 111.049 111.049 118.575 -7.526 RESID 38 (S): HA 4.635 4.635 4.797 -0.162 RESID 38 (S): C 174.606 174.606 174.068 0.538 RESID 38 (S): CA 57.957 57.957 57.071 0.886 RESID 38 (S): CB 63.849 63.849 63.730 0.119 RESID 38 (S): H 8.387 8.387 8.300 0.087 RESID 39 (H): N 122.230 122.230 121.828 0.402 RESID 39 (H): HA 4.768 4.768 4.440 0.328 RESID 39 (H): C 173.143 173.143 174.700 -1.557 RESID 39 (H): CA 56.328 56.328 56.719 -0.391 RESID 39 (H): CB 29.938 29.938 30.650 -0.712 RESID 39 (H): H 8.424 8.424 7.576 0.848 RESID 40 (V): N 126.582 126.582 120.656 5.926 RESID 40 (V): HA 4.915 4.915 4.812 0.103 RESID 40 (V): C 175.763 175.763 175.266 0.497 RESID 40 (V): CA 60.612 60.612 60.124 0.488 RESID 40 (V): CB 34.085 34.085 34.070 0.015 RESID 40 (V): H 8.364 8.364 8.379 -0.015 RESID 41 (S): N 121.067 121.067 118.885 2.182 RESID 41 (S): HA 4.947 4.947 4.988 -0.041 RESID 41 (S): C 174.505 174.505 173.784 0.721 RESID 41 (S): CA 57.001 57.001 56.370 0.631 RESID 41 (S): CB 65.504 65.504 65.351 0.153 RESID 41 (S): H 9.297 9.297 9.181 0.116 RESID 42 (K): N 123.812 123.812 121.530 2.282 RESID 42 (K): HA 4.905 4.905 4.627 0.278 RESID 42 (K): C 175.037 175.037 175.759 -0.722 RESID 42 (K): CA 56.600 56.600 55.490 1.110 RESID 42 (K): CB 32.827 32.827 32.405 0.422 RESID 42 (K): H 8.962 8.962 8.570 0.392 RESID 43 (N): N 115.779 115.779 119.449 -3.670 RESID 43 (N): HA 4.906 4.906 4.800 0.106 RESID 43 (N): C 173.479 173.479 173.744 -0.265 RESID 43 (N): CA 51.840 51.840 52.456 -0.617 RESID 43 (N): CB 40.763 40.763 40.954 -0.191 RESID 43 (N): H 8.053 8.053 7.509 0.544 RESID 44 (R): N 124.471 124.471 121.024 3.447 RESID 44 (R): HA 3.217 3.217 3.904 -0.687 RESID 44 (R): C 173.869 173.869 173.719 0.150 RESID 44 (R): CA 54.034 54.034 52.845 1.189 RESID 44 (R): CB 29.917 29.917 30.532 -0.615 RESID 44 (R): H 8.565 8.565 8.380 0.185 RESID 45 (P): HA 4.123 4.123 4.430 -0.307 RESID 45 (P): C 176.434 176.434 176.517 -0.083 RESID 45 (P): CA 62.292 62.292 62.130 0.162 RESID 45 (P): CB 32.110 32.110 32.247 -0.137 RESID 46 (K): N 122.529 122.529 123.120 -0.591 RESID 46 (K): HA 4.110 4.110 4.253 -0.143 RESID 46 (K): C 176.931 176.931 176.646 0.285 RESID 46 (K): CA 57.000 57.000 57.224 -0.224 RESID 46 (K): CB 33.095 33.095 32.928 0.167 RESID 46 (K): H 8.470 8.470 8.336 0.134 RESID 47 (N): N 117.122 117.122 117.849 -0.727 RESID 47 (N): HA 4.589 4.589 4.750 -0.161 RESID 47 (N): C 174.011 174.011 174.031 -0.020 RESID 47 (N): CA 53.493 53.493 52.938 0.555 RESID 47 (N): CB 37.868 37.868 38.499 -0.631 RESID 47 (N): H 8.745 8.745 8.228 0.517 RESID 48 (A): N 119.908 119.908 121.617 -1.709 RESID 48 (A): HA 4.609 4.609 4.570 0.039 RESID 48 (A): C 176.506 176.506 176.239 0.267 RESID 48 (A): CA 51.136 51.136 50.735 0.401 RESID 48 (A): CB 22.389 22.389 21.752 0.637 RESID 48 (A): H 7.394 7.394 7.294 0.100 RESID 49 (I): N 123.192 123.192 121.708 1.484 RESID 49 (I): HA 4.140 4.140 4.301 -0.161 RESID 49 (I): C 174.731 174.731 175.332 -0.601 RESID 49 (I): CA 61.597 61.597 60.478 1.119 RESID 49 (I): CB 38.166 38.166 36.839 1.327 RESID 49 (I): H 8.878 8.878 8.721 0.157 RESID 50 (V): N 127.552 127.552 124.766 2.786 RESID 50 (V): HA 5.289 5.289 5.521 -0.232 RESID 50 (V): C 176.411 176.411 175.393 1.018 RESID 50 (V): CA 60.499 60.499 60.226 0.273 RESID 50 (V): CB 33.890 33.890 33.192 0.698 RESID 50 (V): H 8.371 8.371 8.318 0.053 RESID 51 (I): N 126.906 126.906 128.362 -1.456 RESID 51 (I): HA 4.691 4.691 4.439 0.252 RESID 51 (I): C 175.322 175.322 175.200 0.122 RESID 51 (I): CA 59.439 59.439 60.286 -0.848 RESID 51 (I): CB 41.189 41.189 40.525 0.664 RESID 51 (I): H 9.314 9.314 9.227 0.087 RESID 52 (K): N 123.523 123.523 125.997 -2.474 RESID 52 (K): HA 4.686 4.686 4.492 0.194 RESID 52 (K): C 178.237 178.237 177.818 0.419 RESID 52 (K): CA 56.120 56.120 55.572 0.548 RESID 52 (K): CB 33.392 33.392 33.956 -0.564 RESID 52 (K): H 8.737 8.737 8.715 0.022 RESID 53 (M): N 119.701 119.701 122.484 -2.783 RESID 53 (M): HA 3.908 3.908 4.029 -0.121 RESID 53 (M): C 177.401 177.401 178.012 -0.611 RESID 53 (M): CA 58.725 58.725 60.031 -1.306 RESID 53 (M): CB 33.383 33.383 32.352 1.031 RESID 53 (M): H 8.799 8.799 9.166 -0.367 RESID 54 (D): N 113.357 113.357 118.437 -5.080 RESID 54 (D): HA 4.288 4.288 4.348 -0.060 RESID 54 (D): C 176.649 176.649 177.247 -0.598 RESID 54 (D): CA 56.682 56.682 56.508 0.174 RESID 54 (D): CB 40.670 40.670 40.707 -0.037 RESID 54 (D): H 8.262 8.262 8.474 -0.212 RESID 55 (N): N 114.935 114.935 116.247 -1.312 RESID 55 (N): HA 5.001 5.001 4.698 0.303 RESID 55 (N): C 175.032 175.032 175.110 -0.078 RESID 55 (N): CA 52.897 52.897 53.879 -0.982 RESID 55 (N): CB 39.184 39.184 39.436 -0.252 RESID 55 (N): H 7.971 7.971 7.888 0.083 RESID 56 (L): N 120.385 120.385 122.040 -1.655 RESID 56 (L): HA 4.488 4.488 4.719 -0.231 RESID 56 (L): C 174.131 174.131 174.714 -0.583 RESID 56 (L): CA 52.912 52.912 51.159 1.753 RESID 56 (L): CB 41.958 41.958 41.760 0.198 RESID 56 (L): H 7.331 7.331 7.640 -0.309 RESID 57 (P): HA 4.617 4.617 4.541 0.076 RESID 57 (P): C 178.627 178.627 177.694 0.933 RESID 57 (P): CA 62.751 62.751 63.216 -0.465 RESID 57 (P): CB 32.718 32.718 32.153 0.565 RESID 58 (I): N 125.295 125.295 119.050 6.245 RESID 58 (I): HA 3.783 3.783 3.783 -0.000 RESID 58 (I): C 176.776 176.776 177.634 -0.858 RESID 58 (I): CA 64.583 64.583 64.453 0.130 RESID 58 (I): CB 37.959 37.959 37.356 0.603 RESID 58 (I): H 8.882 8.882 8.409 0.473 RESID 59 (E): N 118.869 118.869 120.145 -1.276 RESID 59 (E): HA 4.254 4.254 4.056 0.198 RESID 59 (E): C 179.370 179.370 178.758 0.612 RESID 59 (E): CA 59.757 59.757 60.069 -0.312 RESID 59 (E): CB 29.053 29.053 28.622 0.430 RESID 59 (E): H 9.348 9.348 8.757 0.591 RESID 60 (V): N 118.990 118.990 120.070 -1.080 RESID 60 (V): HA 3.772 3.772 3.596 0.176 RESID 60 (V): C 177.451 177.451 177.761 -0.310 RESID 60 (V): CA 65.331 65.331 66.793 -1.462 RESID 60 (V): CB 31.869 31.869 31.477 0.392 RESID 60 (V): H 7.290 7.290 7.486 -0.196 RESID 61 (K): N 120.824 120.824 119.828 0.996 RESID 61 (K): HA 3.782 3.782 3.852 -0.070 RESID 61 (K): C 179.444 179.444 178.793 0.651 RESID 61 (K): CA 61.060 61.060 60.026 1.034 RESID 61 (K): CB 32.196 32.196 31.881 0.315 RESID 61 (K): H 8.043 8.043 7.882 0.161 RESID 62 (D): N 119.231 119.231 120.213 -0.982 RESID 62 (D): HA 4.427 4.427 4.318 0.109 RESID 62 (D): C 178.420 178.420 178.230 0.190 RESID 62 (D): CA 57.851 57.851 57.774 0.077 RESID 62 (D): CB 40.780 40.780 40.784 -0.004 RESID 62 (D): H 8.766 8.766 8.414 0.352 RESID 63 (K): N 119.623 119.623 119.427 0.196 RESID 63 (K): HA 4.025 4.025 4.029 -0.004 RESID 63 (K): C 178.866 178.866 179.291 -0.425 RESID 63 (K): CA 59.667 59.667 59.033 0.634 RESID 63 (K): CB 32.929 32.929 32.226 0.703 RESID 63 (K): H 7.391 7.391 7.792 -0.401 RESID 64 (L): N 118.806 118.806 118.628 0.178 RESID 64 (L): HA 4.216 4.216 3.745 0.471 RESID 64 (L): C 178.793 178.793 178.779 0.014 RESID 64 (L): CA 58.011 58.011 57.689 0.322 RESID 64 (L): CB 42.251 42.251 41.141 1.110 RESID 64 (L): H 8.357 8.357 8.281 0.076 RESID 65 (T): N 115.102 115.102 115.970 -0.868 RESID 65 (T): HA 3.920 3.920 3.729 0.191 RESID 65 (T): C 176.410 176.410 176.371 0.039 RESID 65 (T): CA 66.705 66.705 67.126 -0.421 RESID 65 (T): CB 68.876 68.876 68.562 0.314 RESID 65 (T): H 8.343 8.343 8.125 0.218 RESID 66 (R): N 119.405 119.405 120.358 -0.953 RESID 66 (R): HA 4.067 4.067 4.005 0.062 RESID 66 (R): C 177.988 177.988 177.834 0.154 RESID 66 (R): CA 58.961 58.961 59.083 -0.122 RESID 66 (R): CB 30.302 30.302 30.288 0.014 RESID 66 (R): H 7.832 7.832 8.173 -0.341 RESID 67 (F): N 117.304 117.304 119.090 -1.786 RESID 67 (F): HA 4.323 4.323 4.401 -0.078 RESID 67 (F): C 177.141 177.141 176.244 0.897 RESID 67 (F): CA 59.989 59.989 60.697 -0.708 RESID 67 (F): CB 39.269 39.269 40.281 -1.012 RESID 67 (F): H 8.190 8.190 7.871 0.319 RESID 68 (F): N 114.297 114.297 113.092 1.205 RESID 68 (F): HA 4.696 4.696 4.758 -0.062 RESID 68 (F): C 175.969 175.969 176.607 -0.638 RESID 68 (F): CA 59.112 59.112 57.943 1.169 RESID 68 (F): CB 40.100 40.100 39.348 0.752 RESID 68 (F): H 8.087 8.087 7.945 0.142 RESID 69 (L): N 119.594 119.594 123.047 -3.453 RESID 69 (L): HA 4.476 4.476 4.251 0.225 RESID 69 (L): C 177.425 177.425 178.154 -0.729 RESID 69 (L): CA 55.805 55.805 56.486 -0.681 RESID 69 (L): CB 41.399 41.399 41.741 -0.342 RESID 69 (L): H 7.823 7.823 7.622 0.201 RESID 70 (L): N 119.723 119.723 118.115 1.608 RESID 70 (L): HA 4.341 4.341 3.889 0.452 RESID 70 (L): C 177.443 177.443 178.062 -0.619 RESID 70 (L): CA 55.288 55.288 57.307 -2.019 RESID 70 (L): CB 42.205 42.205 41.773 0.432 RESID 70 (L): H 7.905 7.905 8.015 -0.110 RESID 71 (E): N 120.533 120.533 115.093 5.440 RESID 71 (E): HA 4.200 4.200 4.311 -0.111 RESID 71 (E): C 176.250 176.250 177.263 -1.013 RESID 71 (E): CA 56.609 56.609 56.134 0.475 RESID 71 (E): CB 30.475 30.475 30.532 -0.057 RESID 71 (E): H 8.244 8.244 7.677 0.567 RESID 72 (H): N 119.783 119.783 116.270 3.513 RESID 72 (H): HA 4.623 4.623 4.317 0.306 RESID 72 (H): C 174.645 174.645 175.802 -1.157 RESID 72 (H): CA 55.737 55.737 59.317 -3.580 RESID 72 (H): CB 29.901 29.901 28.056 1.845 RESID 72 (H): H 8.403 8.403 7.834 0.569 RESID 73 (H): N 120.199 120.199 120.145 0.054 RESID 73 (H): HA 4.625 4.625 4.737 -0.112 RESID 73 (H): C 174.552 174.552 174.722 -0.170 RESID 73 (H): CA 55.754 55.754 56.370 -0.616 RESID 73 (H): CB 29.976 29.976 32.930 -2.954 RESID 73 (H): H 8.539 8.539 8.259 0.280 RESID 74 (H): N 120.457 120.457 119.336 1.121 RESID 74 (H): HA 4.655 4.655 4.389 0.266 RESID 74 (H): C 174.638 174.638 173.361 1.277 RESID 74 (H): CA 55.771 55.771 56.349 -0.578 RESID 74 (H): CB 29.916 29.916 29.266 0.650 RESID 74 (H): H 8.681 8.681 8.605 0.076 RESID 75 (H): N 120.782 120.782 122.459 -1.677 RESID 75 (H): HA 4.671 4.671 4.309 0.362 RESID 75 (H): C 174.525 174.525 173.542 0.983 RESID 75 (H): CA 55.758 55.758 55.661 0.097 RESID 75 (H): CB 29.934 29.934 31.043 -1.109 RESID 75 (H): H 8.755 8.755 8.480 0.275 RESID 76 (H): N 120.737 120.737 120.019 0.718 RESID 76 (H): HA 4.666 4.666 4.432 0.234 RESID 76 (H): C 173.873 173.873 174.219 -0.346 RESID 76 (H): CA 55.921 55.921 55.809 0.112 RESID 76 (H): CB 29.848 29.848 30.028 -0.180 RESID 76 (H): H 8.693 8.693 8.160 0.533 N HA C CA CB H RESID 3 (K): -0.040 -0.276 0.375 0.288 0.454 -0.038 RESID 4 (H): -3.549 -0.068 0.879 -0.853 -0.638 -0.029 RESID 5 (G): 5.414 ----- -0.330 0.448 ----- 0.697 RESID 6 (K): -3.734 -0.342 -0.100 1.652 -2.717 -0.188 RESID 7 (Y): -2.862 0.446 -0.305 -1.458 2.380 -0.398 RESID 8 (V): -4.162 0.264 -0.295 0.195 0.741 0.080 RESID 9 (Y): 1.209 -0.017 -0.725 0.505 -0.665 0.609 RESID 10 (I): -0.631 -0.013 -0.318 0.589 0.499 0.351 RESID 11 (D): -2.452 0.086 -0.521 -0.638 1.904 -0.041 RESID 12 (L): 3.347 0.296 -1.380 -0.934 -1.796 -0.076 RESID 13 (N): 1.724 0.115 -0.611 -0.068 0.014 1.565 RESID 14 (N): -2.314 0.160 0.765 -0.899 0.680 -0.390 RESID 15 (G): 4.866 ----- -0.738 0.298 ----- 0.564 RESID 16 (K): -1.949 -0.035 1.122 -0.494 -0.684 -0.057 RESID 17 (Y): -1.072 0.656 1.172 -0.988 -0.428 -0.578 RESID 18 (V): -1.050 0.486 -0.168 -0.739 0.518 0.287 RESID 19 (K): 0.232 -0.787 0.324 1.979 -0.276 0.168 RESID 20 (V): 2.532 0.499 -0.293 1.107 0.088 0.365 RESID 21 (R): -2.974 0.280 -0.417 -0.376 2.670 0.411 RESID 22 (I): -3.286 0.402 1.359 0.471 1.984 -0.504 RESID 23 (L): -0.861 -0.051 0.594 0.244 1.757 -0.123 RESID 24 (K): -3.486 0.289 0.972 0.388 0.799 -0.184 RESID 25 (S): -5.323 -0.009 1.158 0.671 1.234 -0.190 RESID 26 (R): -2.966 -0.038 0.165 -1.112 0.264 1.009 RESID 27 (D): 0.241 0.135 -0.918 -1.955 1.189 -0.427 RESID 28 (D): 0.662 -0.043 0.352 -1.219 -0.509 -0.014 RESID 29 (N): 4.162 -0.013 1.262 -0.457 -0.628 0.213 RESID 30 (S): 0.220 -0.096 1.110 0.474 0.421 0.024 RESID 31 (V): -2.853 0.144 1.232 0.582 1.119 0.538 RESID 32 (E): -3.846 -0.234 0.315 1.768 1.272 0.052 RESID 33 (K): -6.240 0.292 -1.061 0.070 2.084 -0.426 RESID 34 (Y): -2.462 0.128 -1.054 -0.719 0.708 0.312 RESID 35 (V): 2.573 0.340 -1.041 -1.073 0.412 1.067 RESID 36 (L): 2.148 -0.165 0.865 0.864 0.088 0.344 RESID 37 (T): -1.747 0.618 -1.122 -0.249 1.153 -0.175 RESID 38 (S): -7.526 -0.162 0.538 0.886 0.119 0.087 RESID 39 (H): 0.402 0.328 -1.557 -0.391 -0.712 0.848 RESID 40 (V): 5.926 0.103 0.497 0.488 0.015 -0.015 RESID 41 (S): 2.182 -0.041 0.721 0.631 0.153 0.116 RESID 42 (K): 2.282 0.278 -0.722 1.110 0.422 0.392 RESID 43 (N): -3.670 0.106 -0.265 -0.617 -0.191 0.544 RESID 44 (R): 3.447 -0.687 0.150 1.189 -0.615 0.185 RESID 45 (P): ----- -0.307 -0.083 0.162 -0.137 ----- RESID 46 (K): -0.591 -0.143 0.285 -0.224 0.167 0.134 RESID 47 (N): -0.727 -0.161 -0.020 0.555 -0.631 0.517 RESID 48 (A): -1.709 0.039 0.267 0.401 0.637 0.100 RESID 49 (I): 1.484 -0.161 -0.601 1.119 1.327 0.157 RESID 50 (V): 2.786 -0.232 1.018 0.273 0.698 0.053 RESID 51 (I): -1.456 0.252 0.122 -0.848 0.664 0.087 RESID 52 (K): -2.474 0.194 0.419 0.548 -0.564 0.022 RESID 53 (M): -2.783 -0.121 -0.611 -1.306 1.031 -0.367 RESID 54 (D): -5.080 -0.060 -0.598 0.174 -0.037 -0.212 RESID 55 (N): -1.312 0.303 -0.078 -0.982 -0.252 0.083 RESID 56 (L): -1.655 -0.231 -0.583 1.753 0.198 -0.309 RESID 57 (P): ----- 0.076 0.933 -0.465 0.565 ----- RESID 58 (I): 6.245 -0.000 -0.858 0.130 0.603 0.473 RESID 59 (E): -1.276 0.198 0.612 -0.312 0.430 0.591 RESID 60 (V): -1.080 0.176 -0.310 -1.462 0.392 -0.196 RESID 61 (K): 0.996 -0.070 0.651 1.034 0.315 0.161 RESID 62 (D): -0.982 0.109 0.190 0.077 -0.004 0.352 RESID 63 (K): 0.196 -0.004 -0.425 0.634 0.703 -0.401 RESID 64 (L): 0.178 0.471 0.014 0.322 1.110 0.076 RESID 65 (T): -0.868 0.191 0.039 -0.421 0.314 0.218 RESID 66 (R): -0.953 0.062 0.154 -0.122 0.014 -0.341 RESID 67 (F): -1.786 -0.078 0.897 -0.708 -1.012 0.319 RESID 68 (F): 1.205 -0.062 -0.638 1.169 0.752 0.142 RESID 69 (L): -3.453 0.225 -0.729 -0.681 -0.342 0.201 RESID 70 (L): 1.608 0.452 -0.619 -2.019 0.432 -0.110 RESID 71 (E): 5.440 -0.111 -1.013 0.475 -0.057 0.567 RESID 72 (H): 3.513 0.306 -1.157 -3.580 1.845 0.569 RESID 73 (H): 0.054 -0.112 -0.170 -0.616 -2.954 0.280 RESID 74 (H): 1.121 0.266 1.277 -0.578 0.650 0.076 RESID 75 (H): -1.677 0.362 0.983 0.097 -1.109 0.275 RESID 76 (H): 0.718 0.234 -0.346 0.112 -0.180 0.533 DATA CS_STAT_INFO N RMS: 2.918 ppm Count: 72 Average Difference: 0.442 +/- 2.905 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 77 Average Difference: -0.066 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.742 ppm Count: 75 Average Difference: -0.024 +/- 0.747 ppm DATA CS_STAT_INFO CA RMS: 0.949 ppm Count: 75 Average Difference: 0.041 +/- 0.955 ppm DATA CS_STAT_INFO CB RMS: 1.026 ppm Count: 73 Average Difference: -0.273 +/- 0.996 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 72 Average Difference: -0.153 +/- 0.390 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.435 4.435 4.624 -0.189 RESID 2 (L): C 176.773 176.773 177.984 -1.211 RESID 2 (L): CA 55.299 55.299 55.037 0.262 RESID 2 (L): CB 42.529 42.529 42.621 -0.092 RESID 3 (K): N 123.220 123.220 121.162 2.058 RESID 3 (K): HA 4.325 4.325 4.372 -0.047 RESID 3 (K): C 176.224 176.224 176.023 0.201 RESID 3 (K): CA 56.344 56.344 56.399 -0.055 RESID 3 (K): CB 33.335 33.335 31.945 1.390 RESID 3 (K): H 8.520 8.520 8.074 0.446 RESID 4 (H): N 119.727 119.727 121.839 -2.112 RESID 4 (H): HA 4.721 4.721 4.734 -0.013 RESID 4 (H): C 175.318 175.318 174.562 0.756 RESID 4 (H): CA 55.941 55.941 55.539 0.402 RESID 4 (H): CB 30.636 30.636 30.803 -0.167 RESID 4 (H): H 8.486 8.486 8.748 -0.262 RESID 5 (G): N 110.318 110.318 107.209 3.109 RESID 5 (G): C 172.966 172.966 172.073 0.893 RESID 5 (G): CA 45.146 45.146 45.307 -0.161 RESID 5 (G): H 8.602 8.602 7.801 0.801 RESID 6 (K): N 120.808 120.808 121.047 -0.239 RESID 6 (K): HA 4.438 4.438 4.756 -0.318 RESID 6 (K): C 175.168 175.168 174.109 1.059 RESID 6 (K): CA 56.179 56.179 53.263 2.916 RESID 6 (K): CB 34.277 34.277 36.160 -1.883 RESID 6 (K): H 8.275 8.275 8.472 -0.197 RESID 7 (Y): N 118.666 118.666 121.396 -2.730 RESID 7 (Y): HA 5.513 5.513 5.295 0.218 RESID 7 (Y): C 176.004 176.004 176.273 -0.269 RESID 7 (Y): CA 56.971 56.971 57.566 -0.595 RESID 7 (Y): CB 41.032 41.032 38.539 2.493 RESID 7 (Y): H 8.351 8.351 8.620 -0.269 RESID 8 (V): N 115.920 115.920 117.776 -1.856 RESID 8 (V): HA 4.860 4.860 4.666 0.194 RESID 8 (V): C 173.220 173.220 173.703 -0.483 RESID 8 (V): CA 59.694 59.694 59.486 0.208 RESID 8 (V): CB 35.246 35.246 34.888 0.358 RESID 8 (V): H 9.057 9.057 8.841 0.216 RESID 9 (Y): N 118.786 118.786 117.717 1.069 RESID 9 (Y): HA 5.515 5.515 5.649 -0.134 RESID 9 (Y): C 175.072 175.072 175.910 -0.838 RESID 9 (Y): CA 56.576 56.576 56.008 0.568 RESID 9 (Y): CB 41.532 41.532 41.994 -0.462 RESID 9 (Y): H 9.117 9.117 8.329 0.788 RESID 10 (I): N 121.376 121.376 122.573 -1.197 RESID 10 (I): HA 4.887 4.887 4.766 0.121 RESID 10 (I): C 176.044 176.044 176.086 -0.042 RESID 10 (I): CA 58.948 58.948 58.234 0.714 RESID 10 (I): CB 38.537 38.537 37.768 0.769 RESID 10 (I): H 9.514 9.514 9.026 0.488 RESID 11 (D): N 126.501 126.501 127.983 -1.482 RESID 11 (D): HA 4.390 4.390 4.499 -0.109 RESID 11 (D): C 175.850 175.850 176.477 -0.627 RESID 11 (D): CA 53.377 53.377 54.078 -0.701 RESID 11 (D): CB 41.808 41.808 40.885 0.923 RESID 11 (D): H 8.676 8.676 8.783 -0.107 RESID 12 (L): N 127.505 127.505 126.109 1.396 RESID 12 (L): HA 4.319 4.319 4.195 0.124 RESID 12 (L): C 176.132 176.132 177.680 -1.548 RESID 12 (L): CA 55.439 55.439 55.993 -0.554 RESID 12 (L): CB 40.312 40.312 42.037 -1.725 RESID 12 (L): H 7.692 7.692 7.698 -0.006 RESID 13 (N): N 114.351 114.351 114.642 -0.291 RESID 13 (N): HA 4.391 4.391 4.210 0.181 RESID 13 (N): C 174.440 174.440 175.579 -1.139 RESID 13 (N): CA 54.482 54.482 55.238 -0.756 RESID 13 (N): CB 37.861 37.861 36.885 0.976 RESID 13 (N): H 9.187 9.187 8.226 0.961 RESID 14 (N): N 115.057 115.057 116.562 -1.505 RESID 14 (N): HA 4.779 4.779 4.628 0.151 RESID 14 (N): C 176.213 176.213 175.825 0.388 RESID 14 (N): CA 52.149 52.149 53.104 -0.955 RESID 14 (N): CB 38.727 38.727 37.672 1.055 RESID 14 (N): H 7.737 7.737 8.291 -0.554 RESID 15 (G): N 110.453 110.453 106.294 4.159 RESID 15 (G): C 172.968 172.968 174.163 -1.195 RESID 15 (G): CA 45.136 45.136 45.003 0.133 RESID 15 (G): H 8.744 8.744 8.256 0.488 RESID 16 (K): N 116.557 116.557 119.428 -2.871 RESID 16 (K): HA 4.992 4.992 4.897 0.095 RESID 16 (K): C 175.214 175.214 174.304 0.910 RESID 16 (K): CA 54.653 54.653 55.078 -0.425 RESID 16 (K): CB 35.359 35.359 35.917 -0.558 RESID 16 (K): H 7.559 7.559 8.077 -0.518 RESID 17 (Y): N 117.020 117.020 117.240 -0.220 RESID 17 (Y): HA 5.551 5.551 4.981 0.570 RESID 17 (Y): C 175.491 175.491 174.519 0.972 RESID 17 (Y): CA 56.255 56.255 57.123 -0.869 RESID 17 (Y): CB 42.270 42.270 43.174 -0.904 RESID 17 (Y): H 8.577 8.577 8.385 0.192 RESID 18 (V): N 121.032 121.032 121.313 -0.281 RESID 18 (V): HA 5.027 5.027 4.469 0.558 RESID 18 (V): C 174.046 174.046 173.988 0.058 RESID 18 (V): CA 59.711 59.711 60.253 -0.542 RESID 18 (V): CB 35.076 35.076 33.712 1.364 RESID 18 (V): H 8.829 8.829 8.399 0.430 RESID 19 (K): N 130.251 130.251 129.875 0.376 RESID 19 (K): HA 4.055 4.055 4.678 -0.623 RESID 19 (K): C 175.628 175.628 175.145 0.483 RESID 19 (K): CA 56.975 56.975 54.984 1.991 RESID 19 (K): CB 33.380 33.380 33.461 -0.081 RESID 19 (K): H 8.388 8.388 8.583 -0.195 RESID 20 (V): N 127.530 127.530 125.133 2.397 RESID 20 (V): HA 4.946 4.946 4.400 0.546 RESID 20 (V): C 173.581 173.581 173.897 -0.316 RESID 20 (V): CA 60.483 60.483 59.227 1.256 RESID 20 (V): CB 35.665 35.665 35.521 0.144 RESID 20 (V): H 9.428 9.428 8.966 0.462 RESID 21 (R): N 125.804 125.804 128.627 -2.823 RESID 21 (R): HA 4.716 4.716 4.712 0.004 RESID 21 (R): C 174.905 174.905 175.473 -0.568 RESID 21 (R): CA 54.864 54.864 55.035 -0.171 RESID 21 (R): CB 32.881 32.881 30.743 2.138 RESID 21 (R): H 9.084 9.084 8.664 0.420 RESID 22 (I): N 124.167 124.167 127.079 -2.912 RESID 22 (I): HA 4.624 4.624 4.344 0.280 RESID 22 (I): C 175.887 175.887 174.971 0.916 RESID 22 (I): CA 59.717 59.717 59.246 0.471 RESID 22 (I): CB 38.699 38.699 36.927 1.772 RESID 22 (I): H 8.554 8.554 8.975 -0.421 RESID 23 (L): N 128.981 128.981 129.277 -0.296 RESID 23 (L): HA 4.663 4.663 4.664 -0.001 RESID 23 (L): C 176.174 176.174 176.089 0.085 RESID 23 (L): CA 53.897 53.897 53.741 0.156 RESID 23 (L): CB 43.556 43.556 41.505 2.051 RESID 23 (L): H 8.835 8.835 8.959 -0.124 RESID 24 (K): N 122.797 122.797 126.425 -3.628 RESID 24 (K): HA 4.568 4.568 4.343 0.225 RESID 24 (K): C 176.407 176.407 175.979 0.428 RESID 24 (K): CA 55.808 55.808 55.796 0.012 RESID 24 (K): CB 34.082 34.082 32.963 1.119 RESID 24 (K): H 8.566 8.566 8.655 -0.089 RESID 25 (S): N 118.453 118.453 125.712 -7.259 RESID 25 (S): HA 4.477 4.477 5.010 -0.533 RESID 25 (S): C 175.038 175.038 174.502 0.536 RESID 25 (S): CA 58.146 58.146 57.087 1.059 RESID 25 (S): CB 63.977 63.977 62.595 1.382 RESID 25 (S): H 8.668 8.668 8.965 -0.297 RESID 26 (R): N 123.008 123.008 124.950 -1.942 RESID 26 (R): HA 4.284 4.284 4.531 -0.247 RESID 26 (R): C 176.640 176.640 177.629 -0.989 RESID 26 (R): CA 57.171 57.171 57.735 -0.564 RESID 26 (R): CB 30.748 30.748 29.985 0.762 RESID 26 (R): H 8.667 8.667 7.528 1.139 RESID 27 (D): N 118.281 118.281 120.182 -1.901 RESID 27 (D): HA 4.598 4.598 4.473 0.125 RESID 27 (D): C 176.028 176.028 176.925 -0.897 RESID 27 (D): CA 54.657 54.657 56.959 -2.301 RESID 27 (D): CB 41.416 41.416 40.310 1.106 RESID 27 (D): H 8.246 8.246 8.417 -0.171 RESID 28 (D): N 118.646 118.646 116.972 1.674 RESID 28 (D): HA 4.563 4.563 4.563 -0.000 RESID 28 (D): C 176.165 176.165 176.435 -0.270 RESID 28 (D): CA 54.822 54.822 55.819 -0.997 RESID 28 (D): CB 41.150 41.150 41.495 -0.345 RESID 28 (D): H 8.034 8.034 8.213 -0.179 RESID 29 (N): N 117.519 117.519 113.535 3.984 RESID 29 (N): HA 4.734 4.734 4.753 -0.019 RESID 29 (N): C 175.116 175.116 173.366 1.750 RESID 29 (N): CA 53.951 53.951 54.545 -0.595 RESID 29 (N): CB 38.779 38.779 39.019 -0.240 RESID 29 (N): H 8.473 8.473 8.300 0.173 RESID 30 (S): N 114.910 114.910 115.099 -0.189 RESID 30 (S): HA 4.493 4.493 4.619 -0.126 RESID 30 (S): C 174.235 174.235 173.402 0.833 RESID 30 (S): CA 58.669 58.669 57.564 1.105 RESID 30 (S): CB 64.403 64.403 64.358 0.046 RESID 30 (S): H 8.206 8.206 8.134 0.072 RESID 31 (V): N 121.640 121.640 124.032 -2.392 RESID 31 (V): HA 4.090 4.090 3.877 0.213 RESID 31 (V): C 175.873 175.873 174.868 1.005 RESID 31 (V): CA 62.939 62.939 63.217 -0.278 RESID 31 (V): CB 32.878 32.878 32.321 0.557 RESID 31 (V): H 8.242 8.242 7.176 1.066 RESID 32 (E): N 125.144 125.144 128.593 -3.449 RESID 32 (E): HA 4.417 4.417 5.203 -0.786 RESID 32 (E): C 175.532 175.532 175.567 -0.035 RESID 32 (E): CA 56.886 56.886 55.082 1.804 RESID 32 (E): CB 31.059 31.059 30.907 0.152 RESID 32 (E): H 8.679 8.679 8.624 0.055 RESID 33 (K): N 120.222 120.222 122.988 -2.766 RESID 33 (K): HA 4.574 4.574 4.275 0.299 RESID 33 (K): C 174.194 174.194 175.137 -0.943 RESID 33 (K): CA 55.324 55.324 54.279 1.045 RESID 33 (K): CB 35.258 35.258 34.715 0.543 RESID 33 (K): H 8.229 8.229 8.725 -0.496 RESID 34 (Y): N 121.014 121.014 116.830 4.184 RESID 34 (Y): HA 4.910 4.910 5.033 -0.123 RESID 34 (Y): C 175.667 175.667 176.367 -0.700 RESID 34 (Y): CA 56.984 56.984 56.661 0.323 RESID 34 (Y): CB 40.036 40.036 40.357 -0.321 RESID 34 (Y): H 8.552 8.552 8.251 0.301 RESID 35 (V): N 124.624 124.624 121.051 3.573 RESID 35 (V): HA 4.301 4.301 4.020 0.281 RESID 35 (V): C 175.490 175.490 175.781 -0.291 RESID 35 (V): CA 61.869 61.869 62.693 -0.824 RESID 35 (V): CB 33.510 33.510 32.939 0.571 RESID 35 (V): H 9.337 9.337 8.472 0.865 RESID 36 (L): N 127.814 127.814 124.842 2.972 RESID 36 (L): HA 4.326 4.326 4.519 -0.193 RESID 36 (L): C 177.355 177.355 176.465 0.890 RESID 36 (L): CA 56.612 56.612 55.579 1.033 RESID 36 (L): CB 41.899 41.899 41.849 0.049 RESID 36 (L): H 8.845 8.845 8.463 0.382 RESID 37 (T): N 112.016 112.016 114.178 -2.162 RESID 37 (T): HA 4.904 4.904 4.302 0.602 RESID 37 (T): C 173.228 173.228 174.269 -1.041 RESID 37 (T): CA 61.023 61.023 61.572 -0.549 RESID 37 (T): CB 70.829 70.829 69.755 1.074 RESID 37 (T): H 7.374 7.374 7.555 -0.181 RESID 38 (S): N 111.049 111.049 119.602 -8.553 RESID 38 (S): HA 4.635 4.635 4.608 0.027 RESID 38 (S): C 174.606 174.606 173.358 1.248 RESID 38 (S): CA 57.957 57.957 56.607 1.350 RESID 38 (S): CB 63.849 63.849 63.237 0.612 RESID 38 (S): H 8.387 8.387 8.015 0.372 RESID 39 (H): N 122.230 122.230 123.741 -1.511 RESID 39 (H): HA 4.768 4.768 4.322 0.446 RESID 39 (H): C 173.143 173.143 174.066 -0.923 RESID 39 (H): CA 56.328 56.328 57.565 -1.237 RESID 39 (H): CB 29.938 29.938 30.280 -0.343 RESID 39 (H): H 8.424 8.424 7.403 1.021 RESID 40 (V): N 126.582 126.582 122.092 4.490 RESID 40 (V): HA 4.915 4.915 4.529 0.386 RESID 40 (V): C 175.763 175.763 175.315 0.448 RESID 40 (V): CA 60.612 60.612 60.548 0.064 RESID 40 (V): CB 34.085 34.085 33.495 0.590 RESID 40 (V): H 8.364 8.364 8.066 0.298 RESID 41 (S): N 121.067 121.067 118.750 2.317 RESID 41 (S): HA 4.947 4.947 4.868 0.079 RESID 41 (S): C 174.505 174.505 174.319 0.186 RESID 41 (S): CA 57.001 57.001 57.382 -0.381 RESID 41 (S): CB 65.504 65.504 65.096 0.408 RESID 41 (S): H 9.297 9.297 9.056 0.241 RESID 42 (K): N 123.812 123.812 124.462 -0.650 RESID 42 (K): HA 4.905 4.905 4.173 0.732 RESID 42 (K): C 175.037 175.037 175.850 -0.813 RESID 42 (K): CA 56.600 56.600 57.993 -1.393 RESID 42 (K): CB 32.827 32.827 32.933 -0.106 RESID 42 (K): H 8.962 8.962 8.802 0.160 RESID 43 (N): N 115.779 115.779 115.780 -0.001 RESID 43 (N): HA 4.906 4.906 4.797 0.109 RESID 43 (N): C 173.479 173.479 174.319 -0.840 RESID 43 (N): CA 51.840 51.840 52.128 -0.288 RESID 43 (N): CB 40.763 40.763 40.140 0.623 RESID 43 (N): H 8.053 8.053 7.866 0.187 RESID 44 (R): N 124.471 124.471 118.597 5.874 RESID 44 (R): HA 3.217 3.217 4.442 -1.225 RESID 44 (R): C 173.869 173.869 174.394 -0.525 RESID 44 (R): CA 54.034 54.034 53.857 0.177 RESID 44 (R): CB 29.917 29.917 30.167 -0.250 RESID 44 (R): H 8.565 8.565 8.575 -0.010 RESID 45 (P): HA 4.123 4.123 4.290 -0.167 RESID 45 (P): C 176.434 176.434 176.344 0.090 RESID 45 (P): CA 62.292 62.292 61.983 0.309 RESID 45 (P): CB 32.110 32.110 32.297 -0.187 RESID 46 (K): N 122.529 122.529 120.818 1.711 RESID 46 (K): HA 4.110 4.110 4.208 -0.098 RESID 46 (K): C 176.931 176.931 176.811 0.120 RESID 46 (K): CA 57.000 57.000 56.901 0.099 RESID 46 (K): CB 33.095 33.095 32.166 0.929 RESID 46 (K): H 8.470 8.470 8.338 0.132 RESID 47 (N): N 117.122 117.122 120.003 -2.881 RESID 47 (N): HA 4.589 4.589 4.732 -0.143 RESID 47 (N): C 174.011 174.011 173.499 0.512 RESID 47 (N): CA 53.493 53.493 52.587 0.906 RESID 47 (N): CB 37.868 37.868 37.821 0.047 RESID 47 (N): H 8.745 8.745 8.199 0.546 RESID 48 (A): N 119.908 119.908 126.533 -6.625 RESID 48 (A): HA 4.609 4.609 4.514 0.095 RESID 48 (A): C 176.506 176.506 175.530 0.976 RESID 48 (A): CA 51.136 51.136 51.662 -0.526 RESID 48 (A): CB 22.389 22.389 21.400 0.989 RESID 48 (A): H 7.394 7.394 7.739 -0.345 RESID 49 (I): N 123.192 123.192 122.227 0.965 RESID 49 (I): HA 4.140 4.140 4.495 -0.355 RESID 49 (I): C 174.731 174.731 175.221 -0.490 RESID 49 (I): CA 61.597 61.597 60.161 1.436 RESID 49 (I): CB 38.166 38.166 38.122 0.044 RESID 49 (I): H 8.878 8.878 8.690 0.188 RESID 50 (V): N 127.552 127.552 121.564 5.988 RESID 50 (V): HA 5.289 5.289 5.564 -0.275 RESID 50 (V): C 176.411 176.411 175.400 1.011 RESID 50 (V): CA 60.499 60.499 59.920 0.579 RESID 50 (V): CB 33.890 33.890 33.933 -0.043 RESID 50 (V): H 8.371 8.371 8.275 0.096 RESID 51 (I): N 126.906 126.906 126.505 0.401 RESID 51 (I): HA 4.691 4.691 4.450 0.241 RESID 51 (I): C 175.322 175.322 175.173 0.149 RESID 51 (I): CA 59.439 59.439 60.331 -0.892 RESID 51 (I): CB 41.189 41.189 40.393 0.796 RESID 51 (I): H 9.314 9.314 9.007 0.307 RESID 52 (K): N 123.523 123.523 127.527 -4.004 RESID 52 (K): HA 4.686 4.686 4.748 -0.062 RESID 52 (K): C 178.237 178.237 178.077 0.160 RESID 52 (K): CA 56.120 56.120 55.821 0.299 RESID 52 (K): CB 33.392 33.392 33.895 -0.503 RESID 52 (K): H 8.737 8.737 8.726 0.011 RESID 53 (M): N 119.701 119.701 121.817 -2.116 RESID 53 (M): HA 3.908 3.908 4.023 -0.115 RESID 53 (M): C 177.401 177.401 178.208 -0.807 RESID 53 (M): CA 58.725 58.725 60.418 -1.693 RESID 53 (M): CB 33.383 33.383 32.299 1.084 RESID 53 (M): H 8.799 8.799 8.338 0.461 RESID 54 (D): N 113.357 113.357 118.004 -4.647 RESID 54 (D): HA 4.288 4.288 4.343 -0.055 RESID 54 (D): C 176.649 176.649 177.964 -1.315 RESID 54 (D): CA 56.682 56.682 56.717 -0.035 RESID 54 (D): CB 40.670 40.670 40.655 0.015 RESID 54 (D): H 8.262 8.262 8.530 -0.268 RESID 55 (N): N 114.935 114.935 116.602 -1.667 RESID 55 (N): HA 5.001 5.001 4.675 0.326 RESID 55 (N): C 175.032 175.032 176.068 -1.036 RESID 55 (N): CA 52.897 52.897 54.150 -1.253 RESID 55 (N): CB 39.184 39.184 39.243 -0.059 RESID 55 (N): H 7.971 7.971 7.924 0.047 RESID 56 (L): N 120.385 120.385 122.607 -2.222 RESID 56 (L): HA 4.488 4.488 4.389 0.099 RESID 56 (L): C 174.131 174.131 175.136 -1.005 RESID 56 (L): CA 52.912 52.912 52.501 0.411 RESID 56 (L): CB 41.958 41.958 40.134 1.824 RESID 56 (L): H 7.331 7.331 7.465 -0.134 RESID 57 (P): HA 4.617 4.617 4.523 0.094 RESID 57 (P): C 178.627 178.627 177.720 0.907 RESID 57 (P): CA 62.751 62.751 62.813 -0.062 RESID 57 (P): CB 32.718 32.718 32.357 0.361 RESID 58 (I): N 125.295 125.295 119.102 6.193 RESID 58 (I): HA 3.783 3.783 3.769 0.014 RESID 58 (I): C 176.776 176.776 177.627 -0.851 RESID 58 (I): CA 64.583 64.583 64.386 0.197 RESID 58 (I): CB 37.959 37.959 37.216 0.743 RESID 58 (I): H 8.882 8.882 8.439 0.443 RESID 59 (E): N 118.869 118.869 119.145 -0.276 RESID 59 (E): HA 4.254 4.254 4.128 0.126 RESID 59 (E): C 179.370 179.370 179.107 0.263 RESID 59 (E): CA 59.757 59.757 59.727 0.029 RESID 59 (E): CB 29.053 29.053 28.750 0.303 RESID 59 (E): H 9.348 9.348 8.762 0.586 RESID 60 (V): N 118.990 118.990 119.945 -0.955 RESID 60 (V): HA 3.772 3.772 3.641 0.131 RESID 60 (V): C 177.451 177.451 177.790 -0.339 RESID 60 (V): CA 65.331 65.331 66.662 -1.331 RESID 60 (V): CB 31.869 31.869 31.540 0.329 RESID 60 (V): H 7.290 7.290 7.572 -0.282 RESID 61 (K): N 120.824 120.824 119.792 1.032 RESID 61 (K): HA 3.782 3.782 3.880 -0.098 RESID 61 (K): C 179.444 179.444 178.578 0.866 RESID 61 (K): CA 61.060 61.060 60.113 0.947 RESID 61 (K): CB 32.196 32.196 31.812 0.384 RESID 61 (K): H 8.043 8.043 8.032 0.011 RESID 62 (D): N 119.231 119.231 119.929 -0.698 RESID 62 (D): HA 4.427 4.427 4.367 0.061 RESID 62 (D): C 178.420 178.420 178.291 0.129 RESID 62 (D): CA 57.851 57.851 57.658 0.193 RESID 62 (D): CB 40.780 40.780 40.950 -0.170 RESID 62 (D): H 8.766 8.766 8.094 0.672 RESID 63 (K): N 119.623 119.623 119.730 -0.107 RESID 63 (K): HA 4.025 4.025 4.115 -0.090 RESID 63 (K): C 178.866 178.866 179.398 -0.532 RESID 63 (K): CA 59.667 59.667 59.128 0.539 RESID 63 (K): CB 32.929 32.929 32.623 0.306 RESID 63 (K): H 7.391 7.391 7.726 -0.335 RESID 64 (L): N 118.806 118.806 119.661 -0.855 RESID 64 (L): HA 4.216 4.216 3.930 0.286 RESID 64 (L): C 178.793 178.793 178.543 0.250 RESID 64 (L): CA 58.011 58.011 57.857 0.154 RESID 64 (L): CB 42.251 42.251 41.336 0.915 RESID 64 (L): H 8.357 8.357 8.822 -0.465 RESID 65 (T): N 115.102 115.102 115.177 -0.075 RESID 65 (T): HA 3.920 3.920 3.719 0.201 RESID 65 (T): C 176.410 176.410 176.732 -0.322 RESID 65 (T): CA 66.705 66.705 66.653 0.052 RESID 65 (T): CB 68.876 68.876 68.341 0.535 RESID 65 (T): H 8.343 8.343 7.661 0.682 RESID 66 (R): N 119.405 119.405 119.863 -0.458 RESID 66 (R): HA 4.067 4.067 4.052 0.015 RESID 66 (R): C 177.988 177.988 178.287 -0.299 RESID 66 (R): CA 58.961 58.961 58.971 -0.010 RESID 66 (R): CB 30.302 30.302 30.058 0.243 RESID 66 (R): H 7.832 7.832 7.465 0.367 RESID 67 (F): N 117.304 117.304 119.433 -2.129 RESID 67 (F): HA 4.323 4.323 4.291 0.032 RESID 67 (F): C 177.141 177.141 176.084 1.057 RESID 67 (F): CA 59.989 59.989 61.107 -1.118 RESID 67 (F): CB 39.269 39.269 40.060 -0.791 RESID 67 (F): H 8.190 8.190 7.912 0.278 RESID 68 (F): N 114.297 114.297 111.659 2.638 RESID 68 (F): HA 4.696 4.696 4.740 -0.044 RESID 68 (F): C 175.969 175.969 176.520 -0.551 RESID 68 (F): CA 59.112 59.112 57.904 1.208 RESID 68 (F): CB 40.100 40.100 39.326 0.774 RESID 68 (F): H 8.087 8.087 7.580 0.507 RESID 69 (L): N 119.594 119.594 121.674 -2.080 RESID 69 (L): HA 4.476 4.476 4.444 0.032 RESID 69 (L): C 177.425 177.425 178.168 -0.743 RESID 69 (L): CA 55.805 55.805 57.116 -1.311 RESID 69 (L): CB 41.399 41.399 42.019 -0.620 RESID 69 (L): H 7.823 7.823 7.121 0.702 RESID 70 (L): N 119.723 119.723 118.855 0.868 RESID 70 (L): HA 4.341 4.341 4.327 0.014 RESID 70 (L): C 177.443 177.443 177.868 -0.425 RESID 70 (L): CA 55.288 55.288 57.247 -1.959 RESID 70 (L): CB 42.205 42.205 42.291 -0.086 RESID 70 (L): H 7.905 7.905 8.140 -0.235 RESID 71 (E): N 120.533 120.533 117.649 2.884 RESID 71 (E): HA 4.200 4.200 4.405 -0.205 RESID 71 (E): C 176.250 176.250 178.362 -2.112 RESID 71 (E): CA 56.609 56.609 57.992 -1.383 RESID 71 (E): CB 30.475 30.475 30.477 -0.002 RESID 71 (E): H 8.244 8.244 7.527 0.717 RESID 72 (H): N 119.783 119.783 119.665 0.118 RESID 72 (H): HA 4.623 4.623 4.785 -0.162 RESID 72 (H): C 174.645 174.645 174.846 -0.201 RESID 72 (H): CA 55.737 55.737 54.845 0.892 RESID 72 (H): CB 29.901 29.901 29.062 0.839 RESID 72 (H): H 8.403 8.403 8.113 0.290 RESID 73 (H): N 120.199 120.199 119.082 1.117 RESID 73 (H): HA 4.625 4.625 4.455 0.170 RESID 73 (H): C 174.552 174.552 174.976 -0.424 RESID 73 (H): CA 55.754 55.754 59.013 -3.259 RESID 73 (H): CB 29.976 29.976 31.405 -1.429 RESID 73 (H): H 8.539 8.539 7.672 0.867 RESID 74 (H): N 120.457 120.457 113.846 6.611 RESID 74 (H): HA 4.655 4.655 4.474 0.181 RESID 74 (H): C 174.638 174.638 173.422 1.216 RESID 74 (H): CA 55.771 55.771 55.801 -0.030 RESID 74 (H): CB 29.916 29.916 29.267 0.649 RESID 74 (H): H 8.681 8.681 8.446 0.235 RESID 75 (H): N 120.782 120.782 119.786 0.996 RESID 75 (H): HA 4.671 4.671 4.670 0.001 RESID 75 (H): C 174.525 174.525 174.344 0.181 RESID 75 (H): CA 55.758 55.758 57.102 -1.344 RESID 75 (H): CB 29.934 29.934 28.439 1.495 RESID 75 (H): H 8.755 8.755 8.622 0.133 RESID 76 (H): N 120.737 120.737 122.847 -2.110 RESID 76 (H): HA 4.666 4.666 4.512 0.154 RESID 76 (H): C 173.873 173.873 173.971 -0.098 RESID 76 (H): CA 55.921 55.921 56.279 -0.358 RESID 76 (H): CB 29.848 29.848 31.398 -1.550 RESID 76 (H): H 8.693 8.693 8.965 -0.272 N HA C CA CB H RESID 3 (K): 2.058 -0.047 0.201 -0.055 1.390 0.446 RESID 4 (H): -2.112 -0.013 0.756 0.402 -0.167 -0.262 RESID 5 (G): 3.109 ----- 0.893 -0.161 ----- 0.801 RESID 6 (K): -0.239 -0.318 1.059 2.916 -1.883 -0.197 RESID 7 (Y): -2.730 0.218 -0.269 -0.595 2.493 -0.269 RESID 8 (V): -1.856 0.194 -0.483 0.208 0.358 0.216 RESID 9 (Y): 1.069 -0.134 -0.838 0.568 -0.462 0.788 RESID 10 (I): -1.197 0.121 -0.042 0.714 0.769 0.488 RESID 11 (D): -1.482 -0.109 -0.627 -0.701 0.923 -0.107 RESID 12 (L): 1.396 0.124 -1.548 -0.554 -1.725 -0.006 RESID 13 (N): -0.291 0.181 -1.139 -0.756 0.976 0.961 RESID 14 (N): -1.505 0.151 0.388 -0.955 1.055 -0.554 RESID 15 (G): 4.159 ----- -1.195 0.133 ----- 0.488 RESID 16 (K): -2.871 0.095 0.910 -0.425 -0.558 -0.518 RESID 17 (Y): -0.220 0.570 0.972 -0.869 -0.904 0.192 RESID 18 (V): -0.281 0.558 0.058 -0.542 1.364 0.430 RESID 19 (K): 0.376 -0.623 0.483 1.991 -0.081 -0.195 RESID 20 (V): 2.397 0.546 -0.316 1.256 0.144 0.462 RESID 21 (R): -2.823 0.004 -0.568 -0.171 2.138 0.420 RESID 22 (I): -2.912 0.280 0.916 0.471 1.772 -0.421 RESID 23 (L): -0.296 -0.001 0.085 0.156 2.051 -0.124 RESID 24 (K): -3.628 0.225 0.428 0.012 1.119 -0.089 RESID 25 (S): -7.259 -0.533 0.536 1.059 1.382 -0.297 RESID 26 (R): -1.942 -0.247 -0.989 -0.564 0.762 1.139 RESID 27 (D): -1.901 0.125 -0.897 -2.301 1.106 -0.171 RESID 28 (D): 1.674 -0.000 -0.270 -0.997 -0.345 -0.179 RESID 29 (N): 3.984 -0.019 1.750 -0.595 -0.240 0.173 RESID 30 (S): -0.189 -0.126 0.833 1.105 0.046 0.072 RESID 31 (V): -2.392 0.213 1.005 -0.278 0.557 1.066 RESID 32 (E): -3.449 -0.786 -0.035 1.804 0.152 0.055 RESID 33 (K): -2.766 0.299 -0.943 1.045 0.543 -0.496 RESID 34 (Y): 4.184 -0.123 -0.700 0.323 -0.321 0.301 RESID 35 (V): 3.573 0.281 -0.291 -0.824 0.571 0.865 RESID 36 (L): 2.972 -0.193 0.890 1.033 0.049 0.382 RESID 37 (T): -2.162 0.602 -1.041 -0.549 1.074 -0.181 RESID 38 (S): -8.553 0.027 1.248 1.350 0.612 0.372 RESID 39 (H): -1.511 0.446 -0.923 -1.237 -0.343 1.021 RESID 40 (V): 4.490 0.386 0.448 0.064 0.590 0.298 RESID 41 (S): 2.317 0.079 0.186 -0.381 0.408 0.241 RESID 42 (K): -0.650 0.732 -0.813 -1.393 -0.106 0.160 RESID 43 (N): -0.001 0.109 -0.840 -0.288 0.623 0.187 RESID 44 (R): 5.874 -1.225 -0.525 0.177 -0.250 -0.010 RESID 45 (P): ----- -0.167 0.090 0.309 -0.187 ----- RESID 46 (K): 1.711 -0.098 0.120 0.099 0.929 0.132 RESID 47 (N): -2.881 -0.143 0.512 0.906 0.047 0.546 RESID 48 (A): -6.625 0.095 0.976 -0.526 0.989 -0.345 RESID 49 (I): 0.965 -0.355 -0.490 1.436 0.044 0.188 RESID 50 (V): 5.988 -0.275 1.011 0.579 -0.043 0.096 RESID 51 (I): 0.401 0.241 0.149 -0.892 0.796 0.307 RESID 52 (K): -4.004 -0.062 0.160 0.299 -0.503 0.011 RESID 53 (M): -2.116 -0.115 -0.807 -1.693 1.084 0.461 RESID 54 (D): -4.647 -0.055 -1.315 -0.035 0.015 -0.268 RESID 55 (N): -1.667 0.326 -1.036 -1.253 -0.059 0.047 RESID 56 (L): -2.222 0.099 -1.005 0.411 1.824 -0.134 RESID 57 (P): ----- 0.094 0.907 -0.062 0.361 ----- RESID 58 (I): 6.193 0.014 -0.851 0.197 0.743 0.443 RESID 59 (E): -0.276 0.126 0.263 0.029 0.303 0.586 RESID 60 (V): -0.955 0.131 -0.339 -1.331 0.329 -0.282 RESID 61 (K): 1.032 -0.098 0.866 0.947 0.384 0.011 RESID 62 (D): -0.698 0.061 0.129 0.193 -0.170 0.672 RESID 63 (K): -0.107 -0.090 -0.532 0.539 0.306 -0.335 RESID 64 (L): -0.855 0.286 0.250 0.154 0.915 -0.465 RESID 65 (T): -0.075 0.201 -0.322 0.052 0.535 0.682 RESID 66 (R): -0.458 0.015 -0.299 -0.010 0.243 0.367 RESID 67 (F): -2.129 0.032 1.057 -1.118 -0.791 0.278 RESID 68 (F): 2.638 -0.044 -0.551 1.208 0.774 0.507 RESID 69 (L): -2.080 0.032 -0.743 -1.311 -0.620 0.702 RESID 70 (L): 0.868 0.014 -0.425 -1.959 -0.086 -0.235 RESID 71 (E): 2.884 -0.205 -2.112 -1.383 -0.002 0.717 RESID 72 (H): 0.118 -0.162 -0.201 0.892 0.839 0.290 RESID 73 (H): 1.117 0.170 -0.424 -3.259 -1.429 0.867 RESID 74 (H): 6.611 0.181 1.216 -0.030 0.649 0.235 RESID 75 (H): 0.996 0.001 0.181 -1.344 1.495 0.133 RESID 76 (H): -2.110 0.154 -0.098 -0.358 -1.550 -0.272 DATA CS_STAT_INFO N RMS: 2.987 ppm Count: 72 Average Difference: 0.222 +/- 3.000 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 77 Average Difference: -0.028 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 0.792 ppm Count: 75 Average Difference: 0.082 +/- 0.793 ppm DATA CS_STAT_INFO CA RMS: 1.010 ppm Count: 75 Average Difference: 0.086 +/- 1.013 ppm DATA CS_STAT_INFO CB RMS: 0.917 ppm Count: 73 Average Difference: -0.352 +/- 0.852 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 72 Average Difference: -0.193 +/- 0.418 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.435 4.435 4.041 0.394 RESID 2 (L): C 176.773 176.773 175.271 1.502 RESID 2 (L): CA 55.299 55.299 55.794 -0.495 RESID 2 (L): CB 42.529 42.529 41.388 1.141 RESID 3 (K): N 123.220 123.220 120.096 3.124 RESID 3 (K): HA 4.325 4.325 4.461 -0.136 RESID 3 (K): C 176.224 176.224 175.391 0.833 RESID 3 (K): CA 56.344 56.344 55.392 0.952 RESID 3 (K): CB 33.335 33.335 33.945 -0.610 RESID 3 (K): H 8.520 8.520 7.930 0.590 RESID 4 (H): N 119.727 119.727 117.880 1.847 RESID 4 (H): HA 4.721 4.721 4.317 0.404 RESID 4 (H): C 175.318 175.318 173.737 1.581 RESID 4 (H): CA 55.941 55.941 56.175 -0.233 RESID 4 (H): CB 30.636 30.636 29.512 1.124 RESID 4 (H): H 8.486 8.486 8.546 -0.060 RESID 5 (G): N 110.318 110.318 109.983 0.335 RESID 5 (G): C 172.966 172.966 172.693 0.273 RESID 5 (G): CA 45.146 45.146 44.838 0.308 RESID 5 (G): H 8.602 8.602 8.312 0.290 RESID 6 (K): N 120.808 120.808 123.134 -2.326 RESID 6 (K): HA 4.438 4.438 4.561 -0.123 RESID 6 (K): C 175.168 175.168 175.385 -0.217 RESID 6 (K): CA 56.179 56.179 53.665 2.514 RESID 6 (K): CB 34.277 34.277 35.367 -1.089 RESID 6 (K): H 8.275 8.275 8.187 0.088 RESID 7 (Y): N 118.666 118.666 119.008 -0.342 RESID 7 (Y): HA 5.513 5.513 5.374 0.139 RESID 7 (Y): C 176.004 176.004 176.423 -0.419 RESID 7 (Y): CA 56.971 56.971 57.183 -0.212 RESID 7 (Y): CB 41.032 41.032 39.523 1.509 RESID 7 (Y): H 8.351 8.351 8.544 -0.193 RESID 8 (V): N 115.920 115.920 120.755 -4.835 RESID 8 (V): HA 4.860 4.860 4.896 -0.036 RESID 8 (V): C 173.220 173.220 173.378 -0.158 RESID 8 (V): CA 59.694 59.694 58.952 0.742 RESID 8 (V): CB 35.246 35.246 35.057 0.189 RESID 8 (V): H 9.057 9.057 8.884 0.173 RESID 9 (Y): N 118.786 118.786 117.095 1.691 RESID 9 (Y): HA 5.515 5.515 5.666 -0.151 RESID 9 (Y): C 175.072 175.072 175.802 -0.730 RESID 9 (Y): CA 56.576 56.576 55.903 0.673 RESID 9 (Y): CB 41.532 41.532 42.582 -1.050 RESID 9 (Y): H 9.117 9.117 8.252 0.865 RESID 10 (I): N 121.376 121.376 121.691 -0.315 RESID 10 (I): HA 4.887 4.887 4.686 0.201 RESID 10 (I): C 176.044 176.044 176.259 -0.215 RESID 10 (I): CA 58.948 58.948 58.427 0.521 RESID 10 (I): CB 38.537 38.537 37.898 0.639 RESID 10 (I): H 9.514 9.514 8.633 0.881 RESID 11 (D): N 126.501 126.501 128.151 -1.650 RESID 11 (D): HA 4.390 4.390 4.299 0.091 RESID 11 (D): C 175.850 175.850 176.536 -0.686 RESID 11 (D): CA 53.377 53.377 53.873 -0.496 RESID 11 (D): CB 41.808 41.808 40.292 1.516 RESID 11 (D): H 8.676 8.676 8.826 -0.150 RESID 12 (L): N 127.505 127.505 124.927 2.578 RESID 12 (L): HA 4.319 4.319 4.182 0.137 RESID 12 (L): C 176.132 176.132 177.678 -1.546 RESID 12 (L): CA 55.439 55.439 55.714 -0.275 RESID 12 (L): CB 40.312 40.312 42.141 -1.829 RESID 12 (L): H 7.692 7.692 7.704 -0.012 RESID 13 (N): N 114.351 114.351 114.037 0.314 RESID 13 (N): HA 4.391 4.391 4.307 0.084 RESID 13 (N): C 174.440 174.440 174.882 -0.442 RESID 13 (N): CA 54.482 54.482 54.625 -0.143 RESID 13 (N): CB 37.861 37.861 38.138 -0.277 RESID 13 (N): H 9.187 9.187 7.739 1.448 RESID 14 (N): N 115.057 115.057 116.497 -1.440 RESID 14 (N): HA 4.779 4.779 4.758 0.021 RESID 14 (N): C 176.213 176.213 175.804 0.409 RESID 14 (N): CA 52.149 52.149 53.132 -0.983 RESID 14 (N): CB 38.727 38.727 38.456 0.271 RESID 14 (N): H 7.737 7.737 8.273 -0.536 RESID 15 (G): N 110.453 110.453 105.929 4.524 RESID 15 (G): C 172.968 172.968 172.874 0.094 RESID 15 (G): CA 45.136 45.136 45.165 -0.029 RESID 15 (G): H 8.744 8.744 8.322 0.422 RESID 16 (K): N 116.557 116.557 118.556 -1.999 RESID 16 (K): HA 4.992 4.992 5.004 -0.012 RESID 16 (K): C 175.214 175.214 174.225 0.989 RESID 16 (K): CA 54.653 54.653 54.791 -0.138 RESID 16 (K): CB 35.359 35.359 35.512 -0.153 RESID 16 (K): H 7.559 7.559 7.064 0.495 RESID 17 (Y): N 117.020 117.020 118.333 -1.313 RESID 17 (Y): HA 5.551 5.551 4.974 0.577 RESID 17 (Y): C 175.491 175.491 174.366 1.125 RESID 17 (Y): CA 56.255 56.255 57.264 -1.008 RESID 17 (Y): CB 42.270 42.270 42.873 -0.603 RESID 17 (Y): H 8.577 8.577 9.137 -0.560 RESID 18 (V): N 121.032 121.032 121.797 -0.765 RESID 18 (V): HA 5.027 5.027 4.444 0.583 RESID 18 (V): C 174.046 174.046 174.606 -0.560 RESID 18 (V): CA 59.711 59.711 60.394 -0.683 RESID 18 (V): CB 35.076 35.076 34.625 0.451 RESID 18 (V): H 8.829 8.829 8.433 0.396 RESID 19 (K): N 130.251 130.251 130.046 0.205 RESID 19 (K): HA 4.055 4.055 4.285 -0.230 RESID 19 (K): C 175.628 175.628 175.403 0.225 RESID 19 (K): CA 56.975 56.975 55.858 1.117 RESID 19 (K): CB 33.380 33.380 32.476 0.904 RESID 19 (K): H 8.388 8.388 8.456 -0.068 RESID 20 (V): N 127.530 127.530 125.852 1.678 RESID 20 (V): HA 4.946 4.946 4.398 0.548 RESID 20 (V): C 173.581 173.581 173.731 -0.150 RESID 20 (V): CA 60.483 60.483 59.341 1.142 RESID 20 (V): CB 35.665 35.665 35.735 -0.070 RESID 20 (V): H 9.428 9.428 8.963 0.465 RESID 21 (R): N 125.804 125.804 128.959 -3.155 RESID 21 (R): HA 4.716 4.716 4.605 0.111 RESID 21 (R): C 174.905 174.905 175.432 -0.527 RESID 21 (R): CA 54.864 54.864 54.811 0.053 RESID 21 (R): CB 32.881 32.881 30.627 2.254 RESID 21 (R): H 9.084 9.084 8.580 0.504 RESID 22 (I): N 124.167 124.167 126.985 -2.818 RESID 22 (I): HA 4.624 4.624 4.128 0.496 RESID 22 (I): C 175.887 175.887 174.917 0.970 RESID 22 (I): CA 59.717 59.717 59.063 0.654 RESID 22 (I): CB 38.699 38.699 36.583 2.116 RESID 22 (I): H 8.554 8.554 8.913 -0.359 RESID 23 (L): N 128.981 128.981 130.015 -1.034 RESID 23 (L): HA 4.663 4.663 4.874 -0.211 RESID 23 (L): C 176.174 176.174 175.651 0.523 RESID 23 (L): CA 53.897 53.897 53.923 -0.026 RESID 23 (L): CB 43.556 43.556 41.817 1.739 RESID 23 (L): H 8.835 8.835 8.879 -0.044 RESID 24 (K): N 122.797 122.797 126.981 -4.184 RESID 24 (K): HA 4.568 4.568 4.728 -0.160 RESID 24 (K): C 176.407 176.407 175.240 1.167 RESID 24 (K): CA 55.808 55.808 54.972 0.836 RESID 24 (K): CB 34.082 34.082 34.454 -0.372 RESID 24 (K): H 8.566 8.566 8.793 -0.227 RESID 25 (S): N 118.453 118.453 122.889 -4.436 RESID 25 (S): HA 4.477 4.477 4.926 -0.449 RESID 25 (S): C 175.038 175.038 174.862 0.176 RESID 25 (S): CA 58.146 58.146 56.783 1.363 RESID 25 (S): CB 63.977 63.977 64.168 -0.191 RESID 25 (S): H 8.668 8.668 9.003 -0.335 RESID 26 (R): N 123.008 123.008 126.396 -3.388 RESID 26 (R): HA 4.284 4.284 4.306 -0.022 RESID 26 (R): C 176.640 176.640 176.516 0.124 RESID 26 (R): CA 57.171 57.171 58.069 -0.898 RESID 26 (R): CB 30.748 30.748 30.308 0.440 RESID 26 (R): H 8.667 8.667 8.006 0.661 RESID 27 (D): N 118.281 118.281 119.019 -0.738 RESID 27 (D): HA 4.598 4.598 4.372 0.226 RESID 27 (D): C 176.028 176.028 177.018 -0.990 RESID 27 (D): CA 54.657 54.657 56.668 -2.011 RESID 27 (D): CB 41.416 41.416 40.037 1.379 RESID 27 (D): H 8.246 8.246 8.320 -0.074 RESID 28 (D): N 118.646 118.646 118.088 0.558 RESID 28 (D): HA 4.563 4.563 4.531 0.032 RESID 28 (D): C 176.165 176.165 176.270 -0.105 RESID 28 (D): CA 54.822 54.822 55.920 -1.098 RESID 28 (D): CB 41.150 41.150 41.281 -0.131 RESID 28 (D): H 8.034 8.034 8.084 -0.050 RESID 29 (N): N 117.519 117.519 113.707 3.812 RESID 29 (N): HA 4.734 4.734 4.597 0.137 RESID 29 (N): C 175.116 175.116 173.218 1.898 RESID 29 (N): CA 53.951 53.951 54.370 -0.419 RESID 29 (N): CB 38.779 38.779 39.008 -0.229 RESID 29 (N): H 8.473 8.473 7.780 0.693 RESID 30 (S): N 114.910 114.910 114.881 0.029 RESID 30 (S): HA 4.493 4.493 4.532 -0.039 RESID 30 (S): C 174.235 174.235 172.982 1.253 RESID 30 (S): CA 58.669 58.669 58.114 0.555 RESID 30 (S): CB 64.403 64.403 63.192 1.211 RESID 30 (S): H 8.206 8.206 7.891 0.315 RESID 31 (V): N 121.640 121.640 125.401 -3.761 RESID 31 (V): HA 4.090 4.090 4.170 -0.080 RESID 31 (V): C 175.873 175.873 174.660 1.213 RESID 31 (V): CA 62.939 62.939 62.287 0.652 RESID 31 (V): CB 32.878 32.878 32.187 0.691 RESID 31 (V): H 8.242 8.242 8.469 -0.227 RESID 32 (E): N 125.144 125.144 127.867 -2.723 RESID 32 (E): HA 4.417 4.417 5.401 -0.984 RESID 32 (E): C 175.532 175.532 175.502 0.030 RESID 32 (E): CA 56.886 56.886 54.799 2.087 RESID 32 (E): CB 31.059 31.059 31.670 -0.611 RESID 32 (E): H 8.679 8.679 8.538 0.141 RESID 33 (K): N 120.222 120.222 123.797 -3.575 RESID 33 (K): HA 4.574 4.574 4.473 0.101 RESID 33 (K): C 174.194 174.194 174.088 0.106 RESID 33 (K): CA 55.324 55.324 54.310 1.014 RESID 33 (K): CB 35.258 35.258 36.950 -1.692 RESID 33 (K): H 8.229 8.229 8.410 -0.181 RESID 34 (Y): N 121.014 121.014 118.645 2.369 RESID 34 (Y): HA 4.910 4.910 5.163 -0.253 RESID 34 (Y): C 175.667 175.667 176.505 -0.838 RESID 34 (Y): CA 56.984 56.984 56.979 0.005 RESID 34 (Y): CB 40.036 40.036 40.638 -0.602 RESID 34 (Y): H 8.552 8.552 8.453 0.099 RESID 35 (V): N 124.624 124.624 121.138 3.486 RESID 35 (V): HA 4.301 4.301 4.019 0.282 RESID 35 (V): C 175.490 175.490 176.432 -0.942 RESID 35 (V): CA 61.869 61.869 62.681 -0.812 RESID 35 (V): CB 33.510 33.510 33.236 0.273 RESID 35 (V): H 9.337 9.337 8.374 0.963 RESID 36 (L): N 127.814 127.814 125.009 2.805 RESID 36 (L): HA 4.326 4.326 4.552 -0.226 RESID 36 (L): C 177.355 177.355 176.919 0.436 RESID 36 (L): CA 56.612 56.612 54.972 1.640 RESID 36 (L): CB 41.899 41.899 40.950 0.949 RESID 36 (L): H 8.845 8.845 8.503 0.342 RESID 37 (T): N 112.016 112.016 114.695 -2.679 RESID 37 (T): HA 4.904 4.904 4.341 0.563 RESID 37 (T): C 173.228 173.228 174.467 -1.239 RESID 37 (T): CA 61.023 61.023 61.266 -0.243 RESID 37 (T): CB 70.829 70.829 69.960 0.869 RESID 37 (T): H 7.374 7.374 7.543 -0.169 RESID 38 (S): N 111.049 111.049 119.234 -8.185 RESID 38 (S): HA 4.635 4.635 4.601 0.034 RESID 38 (S): C 174.606 174.606 173.002 1.604 RESID 38 (S): CA 57.957 57.957 56.563 1.394 RESID 38 (S): CB 63.849 63.849 63.108 0.741 RESID 38 (S): H 8.387 8.387 8.099 0.288 RESID 39 (H): N 122.230 122.230 122.175 0.055 RESID 39 (H): HA 4.768 4.768 4.185 0.583 RESID 39 (H): C 173.143 173.143 174.546 -1.403 RESID 39 (H): CA 56.328 56.328 57.245 -0.917 RESID 39 (H): CB 29.938 29.938 29.620 0.318 RESID 39 (H): H 8.424 8.424 7.507 0.917 RESID 40 (V): N 126.582 126.582 121.288 5.294 RESID 40 (V): HA 4.915 4.915 4.693 0.222 RESID 40 (V): C 175.763 175.763 175.721 0.042 RESID 40 (V): CA 60.612 60.612 60.513 0.099 RESID 40 (V): CB 34.085 34.085 33.197 0.888 RESID 40 (V): H 8.364 8.364 8.200 0.164 RESID 41 (S): N 121.067 121.067 120.006 1.061 RESID 41 (S): HA 4.947 4.947 5.006 -0.059 RESID 41 (S): C 174.505 174.505 173.640 0.865 RESID 41 (S): CA 57.001 57.001 57.125 -0.124 RESID 41 (S): CB 65.504 65.504 65.401 0.103 RESID 41 (S): H 9.297 9.297 9.161 0.136 RESID 42 (K): N 123.812 123.812 121.521 2.291 RESID 42 (K): HA 4.905 4.905 4.313 0.592 RESID 42 (K): C 175.037 175.037 175.346 -0.309 RESID 42 (K): CA 56.600 56.600 56.383 0.217 RESID 42 (K): CB 32.827 32.827 32.479 0.348 RESID 42 (K): H 8.962 8.962 8.550 0.412 RESID 43 (N): N 115.779 115.779 117.735 -1.956 RESID 43 (N): HA 4.906 4.906 4.784 0.122 RESID 43 (N): C 173.479 173.479 173.764 -0.285 RESID 43 (N): CA 51.840 51.840 52.373 -0.534 RESID 43 (N): CB 40.763 40.763 41.269 -0.506 RESID 43 (N): H 8.053 8.053 7.876 0.177 RESID 44 (R): N 124.471 124.471 120.517 3.954 RESID 44 (R): HA 3.217 3.217 4.112 -0.895 RESID 44 (R): C 173.869 173.869 173.758 0.111 RESID 44 (R): CA 54.034 54.034 53.411 0.623 RESID 44 (R): CB 29.917 29.917 29.989 -0.072 RESID 44 (R): H 8.565 8.565 8.390 0.175 RESID 45 (P): HA 4.123 4.123 4.264 -0.141 RESID 45 (P): C 176.434 176.434 176.493 -0.059 RESID 45 (P): CA 62.292 62.292 62.235 0.057 RESID 45 (P): CB 32.110 32.110 31.880 0.230 RESID 46 (K): N 122.529 122.529 122.270 0.259 RESID 46 (K): HA 4.110 4.110 4.264 -0.154 RESID 46 (K): C 176.931 176.931 176.021 0.910 RESID 46 (K): CA 57.000 57.000 56.857 0.143 RESID 46 (K): CB 33.095 33.095 32.735 0.360 RESID 46 (K): H 8.470 8.470 8.350 0.120 RESID 47 (N): N 117.122 117.122 117.018 0.104 RESID 47 (N): HA 4.589 4.589 4.753 -0.164 RESID 47 (N): C 174.011 174.011 173.781 0.230 RESID 47 (N): CA 53.493 53.493 52.704 0.789 RESID 47 (N): CB 37.868 37.868 38.216 -0.348 RESID 47 (N): H 8.745 8.745 8.168 0.577 RESID 48 (A): N 119.908 119.908 123.277 -3.369 RESID 48 (A): HA 4.609 4.609 4.653 -0.044 RESID 48 (A): C 176.506 176.506 176.392 0.114 RESID 48 (A): CA 51.136 51.136 51.072 0.064 RESID 48 (A): CB 22.389 22.389 21.745 0.644 RESID 48 (A): H 7.394 7.394 7.513 -0.119 RESID 49 (I): N 123.192 123.192 122.192 1.000 RESID 49 (I): HA 4.140 4.140 4.379 -0.239 RESID 49 (I): C 174.731 174.731 175.213 -0.482 RESID 49 (I): CA 61.597 61.597 60.219 1.378 RESID 49 (I): CB 38.166 38.166 37.960 0.206 RESID 49 (I): H 8.878 8.878 8.540 0.338 RESID 50 (V): N 127.552 127.552 123.606 3.946 RESID 50 (V): HA 5.289 5.289 5.589 -0.300 RESID 50 (V): C 176.411 176.411 175.287 1.124 RESID 50 (V): CA 60.499 60.499 59.479 1.020 RESID 50 (V): CB 33.890 33.890 33.308 0.582 RESID 50 (V): H 8.371 8.371 8.349 0.022 RESID 51 (I): N 126.906 126.906 127.268 -0.362 RESID 51 (I): HA 4.691 4.691 4.434 0.257 RESID 51 (I): C 175.322 175.322 175.052 0.270 RESID 51 (I): CA 59.439 59.439 60.254 -0.815 RESID 51 (I): CB 41.189 41.189 40.721 0.468 RESID 51 (I): H 9.314 9.314 8.451 0.863 RESID 52 (K): N 123.523 123.523 126.950 -3.427 RESID 52 (K): HA 4.686 4.686 4.579 0.107 RESID 52 (K): C 178.237 178.237 177.982 0.255 RESID 52 (K): CA 56.120 56.120 56.007 0.113 RESID 52 (K): CB 33.392 33.392 33.739 -0.347 RESID 52 (K): H 8.737 8.737 8.715 0.022 RESID 53 (M): N 119.701 119.701 122.666 -2.965 RESID 53 (M): HA 3.908 3.908 4.027 -0.119 RESID 53 (M): C 177.401 177.401 178.228 -0.827 RESID 53 (M): CA 58.725 58.725 60.208 -1.483 RESID 53 (M): CB 33.383 33.383 32.389 0.994 RESID 53 (M): H 8.799 8.799 8.415 0.384 RESID 54 (D): N 113.357 113.357 117.670 -4.313 RESID 54 (D): HA 4.288 4.288 4.377 -0.089 RESID 54 (D): C 176.649 176.649 177.517 -0.868 RESID 54 (D): CA 56.682 56.682 56.378 0.304 RESID 54 (D): CB 40.670 40.670 40.681 -0.011 RESID 54 (D): H 8.262 8.262 8.528 -0.266 RESID 55 (N): N 114.935 114.935 117.044 -2.109 RESID 55 (N): HA 5.001 5.001 4.687 0.314 RESID 55 (N): C 175.032 175.032 175.358 -0.326 RESID 55 (N): CA 52.897 52.897 53.448 -0.551 RESID 55 (N): CB 39.184 39.184 39.228 -0.044 RESID 55 (N): H 7.971 7.971 7.764 0.207 RESID 56 (L): N 120.385 120.385 123.336 -2.951 RESID 56 (L): HA 4.488 4.488 4.364 0.124 RESID 56 (L): C 174.131 174.131 174.984 -0.853 RESID 56 (L): CA 52.912 52.912 52.156 0.756 RESID 56 (L): CB 41.958 41.958 41.092 0.866 RESID 56 (L): H 7.331 7.331 7.447 -0.116 RESID 57 (P): HA 4.617 4.617 4.556 0.061 RESID 57 (P): C 178.627 178.627 177.775 0.852 RESID 57 (P): CA 62.751 62.751 62.285 0.466 RESID 57 (P): CB 32.718 32.718 32.443 0.275 RESID 58 (I): N 125.295 125.295 118.589 6.706 RESID 58 (I): HA 3.783 3.783 3.750 0.033 RESID 58 (I): C 176.776 176.776 177.626 -0.850 RESID 58 (I): CA 64.583 64.583 63.948 0.635 RESID 58 (I): CB 37.959 37.959 37.114 0.846 RESID 58 (I): H 8.882 8.882 8.470 0.412 RESID 59 (E): N 118.869 118.869 120.588 -1.719 RESID 59 (E): HA 4.254 4.254 4.037 0.217 RESID 59 (E): C 179.370 179.370 179.026 0.344 RESID 59 (E): CA 59.757 59.757 59.502 0.255 RESID 59 (E): CB 29.053 29.053 29.087 -0.034 RESID 59 (E): H 9.348 9.348 8.606 0.742 RESID 60 (V): N 118.990 118.990 119.253 -0.263 RESID 60 (V): HA 3.772 3.772 3.750 0.022 RESID 60 (V): C 177.451 177.451 178.034 -0.583 RESID 60 (V): CA 65.331 65.331 65.629 -0.298 RESID 60 (V): CB 31.869 31.869 31.218 0.651 RESID 60 (V): H 7.290 7.290 7.569 -0.279 RESID 61 (K): N 120.824 120.824 120.347 0.477 RESID 61 (K): HA 3.782 3.782 3.862 -0.080 RESID 61 (K): C 179.444 179.444 178.722 0.722 RESID 61 (K): CA 61.060 61.060 60.391 0.669 RESID 61 (K): CB 32.196 32.196 31.893 0.303 RESID 61 (K): H 8.043 8.043 8.153 -0.110 RESID 62 (D): N 119.231 119.231 119.543 -0.312 RESID 62 (D): HA 4.427 4.427 4.332 0.095 RESID 62 (D): C 178.420 178.420 178.184 0.236 RESID 62 (D): CA 57.851 57.851 57.710 0.141 RESID 62 (D): CB 40.780 40.780 40.762 0.018 RESID 62 (D): H 8.766 8.766 8.226 0.540 RESID 63 (K): N 119.623 119.623 119.476 0.147 RESID 63 (K): HA 4.025 4.025 4.053 -0.028 RESID 63 (K): C 178.866 178.866 179.278 -0.412 RESID 63 (K): CA 59.667 59.667 58.813 0.854 RESID 63 (K): CB 32.929 32.929 32.147 0.782 RESID 63 (K): H 7.391 7.391 7.471 -0.080 RESID 64 (L): N 118.806 118.806 118.718 0.088 RESID 64 (L): HA 4.216 4.216 3.867 0.349 RESID 64 (L): C 178.793 178.793 178.935 -0.142 RESID 64 (L): CA 58.011 58.011 57.806 0.205 RESID 64 (L): CB 42.251 42.251 41.049 1.202 RESID 64 (L): H 8.357 8.357 8.642 -0.285 RESID 65 (T): N 115.102 115.102 114.928 0.174 RESID 65 (T): HA 3.920 3.920 3.679 0.241 RESID 65 (T): C 176.410 176.410 176.196 0.214 RESID 65 (T): CA 66.705 66.705 66.929 -0.224 RESID 65 (T): CB 68.876 68.876 68.459 0.417 RESID 65 (T): H 8.343 8.343 8.223 0.120 RESID 66 (R): N 119.405 119.405 119.227 0.178 RESID 66 (R): HA 4.067 4.067 4.090 -0.023 RESID 66 (R): C 177.988 177.988 177.747 0.241 RESID 66 (R): CA 58.961 58.961 58.632 0.329 RESID 66 (R): CB 30.302 30.302 30.248 0.054 RESID 66 (R): H 7.832 7.832 7.656 0.176 RESID 67 (F): N 117.304 117.304 119.510 -2.206 RESID 67 (F): HA 4.323 4.323 4.385 -0.062 RESID 67 (F): C 177.141 177.141 176.145 0.996 RESID 67 (F): CA 59.989 59.989 60.825 -0.836 RESID 67 (F): CB 39.269 39.269 40.288 -1.019 RESID 67 (F): H 8.190 8.190 7.942 0.248 RESID 68 (F): N 114.297 114.297 113.137 1.160 RESID 68 (F): HA 4.696 4.696 4.843 -0.147 RESID 68 (F): C 175.969 175.969 175.879 0.090 RESID 68 (F): CA 59.112 59.112 57.965 1.147 RESID 68 (F): CB 40.100 40.100 39.620 0.480 RESID 68 (F): H 8.087 8.087 8.072 0.015 RESID 69 (L): N 119.594 119.594 122.224 -2.630 RESID 69 (L): HA 4.476 4.476 4.443 0.033 RESID 69 (L): C 177.425 177.425 176.843 0.582 RESID 69 (L): CA 55.805 55.805 54.672 1.133 RESID 69 (L): CB 41.399 41.399 41.633 -0.234 RESID 69 (L): H 7.823 7.823 7.601 0.222 RESID 70 (L): N 119.723 119.723 116.017 3.706 RESID 70 (L): HA 4.341 4.341 4.262 0.079 RESID 70 (L): C 177.443 177.443 177.219 0.224 RESID 70 (L): CA 55.288 55.288 55.295 -0.007 RESID 70 (L): CB 42.205 42.205 40.872 1.333 RESID 70 (L): H 7.905 7.905 7.347 0.558 RESID 71 (E): N 120.533 120.533 120.577 -0.044 RESID 71 (E): HA 4.200 4.200 4.124 0.076 RESID 71 (E): C 176.250 176.250 175.665 0.585 RESID 71 (E): CA 56.609 56.609 56.566 0.043 RESID 71 (E): CB 30.475 30.475 28.569 1.906 RESID 71 (E): H 8.244 8.244 7.601 0.643 RESID 72 (H): N 119.783 119.783 121.065 -1.282 RESID 72 (H): HA 4.623 4.623 4.812 -0.189 RESID 72 (H): C 174.645 174.645 173.846 0.799 RESID 72 (H): CA 55.737 55.737 55.775 -0.038 RESID 72 (H): CB 29.901 29.901 32.580 -2.679 RESID 72 (H): H 8.403 8.403 8.113 0.290 RESID 73 (H): N 120.199 120.199 119.941 0.258 RESID 73 (H): HA 4.625 4.625 4.931 -0.306 RESID 73 (H): C 174.552 174.552 173.734 0.818 RESID 73 (H): CA 55.754 55.754 55.492 0.262 RESID 73 (H): CB 29.976 29.976 29.722 0.254 RESID 73 (H): H 8.539 8.539 8.431 0.108 RESID 74 (H): N 120.457 120.457 123.411 -2.954 RESID 74 (H): HA 4.655 4.655 4.719 -0.064 RESID 74 (H): C 174.638 174.638 174.884 -0.246 RESID 74 (H): CA 55.771 55.771 56.087 -0.316 RESID 74 (H): CB 29.916 29.916 30.640 -0.724 RESID 74 (H): H 8.681 8.681 8.589 0.092 RESID 75 (H): N 120.782 120.782 118.521 2.261 RESID 75 (H): HA 4.671 4.671 4.572 0.099 RESID 75 (H): C 174.525 174.525 176.073 -1.548 RESID 75 (H): CA 55.758 55.758 55.939 -0.181 RESID 75 (H): CB 29.934 29.934 29.953 -0.019 RESID 75 (H): H 8.755 8.755 8.540 0.215 RESID 76 (H): N 120.737 120.737 116.656 4.081 RESID 76 (H): HA 4.666 4.666 4.102 0.564 RESID 76 (H): C 173.873 173.873 175.717 -1.844 RESID 76 (H): CA 55.921 55.921 58.514 -2.594 RESID 76 (H): CB 29.848 29.848 28.399 1.449 RESID 76 (H): H 8.693 8.693 8.752 -0.059 N HA C CA CB H RESID 3 (K): 3.124 -0.136 0.833 0.952 -0.610 0.590 RESID 4 (H): 1.847 0.404 1.581 -0.233 1.124 -0.060 RESID 5 (G): 0.335 ----- 0.273 0.308 ----- 0.290 RESID 6 (K): -2.326 -0.123 -0.217 2.514 -1.089 0.088 RESID 7 (Y): -0.342 0.139 -0.419 -0.212 1.509 -0.193 RESID 8 (V): -4.835 -0.036 -0.158 0.742 0.189 0.173 RESID 9 (Y): 1.691 -0.151 -0.730 0.673 -1.050 0.865 RESID 10 (I): -0.315 0.201 -0.215 0.521 0.639 0.881 RESID 11 (D): -1.650 0.091 -0.686 -0.496 1.516 -0.150 RESID 12 (L): 2.578 0.137 -1.546 -0.275 -1.829 -0.012 RESID 13 (N): 0.314 0.084 -0.442 -0.143 -0.277 1.448 RESID 14 (N): -1.440 0.021 0.409 -0.983 0.271 -0.536 RESID 15 (G): 4.524 ----- 0.094 -0.029 ----- 0.422 RESID 16 (K): -1.999 -0.012 0.989 -0.138 -0.153 0.495 RESID 17 (Y): -1.313 0.577 1.125 -1.008 -0.603 -0.560 RESID 18 (V): -0.765 0.583 -0.560 -0.683 0.451 0.396 RESID 19 (K): 0.205 -0.230 0.225 1.117 0.904 -0.068 RESID 20 (V): 1.678 0.548 -0.150 1.142 -0.070 0.465 RESID 21 (R): -3.155 0.111 -0.527 0.053 2.254 0.504 RESID 22 (I): -2.818 0.496 0.970 0.654 2.116 -0.359 RESID 23 (L): -1.034 -0.211 0.523 -0.026 1.739 -0.044 RESID 24 (K): -4.184 -0.160 1.167 0.836 -0.372 -0.227 RESID 25 (S): -4.436 -0.449 0.176 1.363 -0.191 -0.335 RESID 26 (R): -3.388 -0.022 0.124 -0.898 0.440 0.661 RESID 27 (D): -0.738 0.226 -0.990 -2.011 1.379 -0.074 RESID 28 (D): 0.558 0.032 -0.105 -1.098 -0.131 -0.050 RESID 29 (N): 3.812 0.137 1.898 -0.419 -0.229 0.693 RESID 30 (S): 0.029 -0.039 1.253 0.555 1.211 0.315 RESID 31 (V): -3.761 -0.080 1.213 0.652 0.691 -0.227 RESID 32 (E): -2.723 -0.984 0.030 2.087 -0.611 0.141 RESID 33 (K): -3.575 0.101 0.106 1.014 -1.692 -0.181 RESID 34 (Y): 2.369 -0.253 -0.838 0.005 -0.602 0.099 RESID 35 (V): 3.486 0.282 -0.942 -0.812 0.273 0.963 RESID 36 (L): 2.805 -0.226 0.436 1.640 0.949 0.342 RESID 37 (T): -2.679 0.563 -1.239 -0.243 0.869 -0.169 RESID 38 (S): -8.185 0.034 1.604 1.394 0.741 0.288 RESID 39 (H): 0.055 0.583 -1.403 -0.917 0.318 0.917 RESID 40 (V): 5.294 0.222 0.042 0.099 0.888 0.164 RESID 41 (S): 1.061 -0.059 0.865 -0.124 0.103 0.136 RESID 42 (K): 2.291 0.592 -0.309 0.217 0.348 0.412 RESID 43 (N): -1.956 0.122 -0.285 -0.534 -0.506 0.177 RESID 44 (R): 3.954 -0.895 0.111 0.623 -0.072 0.175 RESID 45 (P): ----- -0.141 -0.059 0.057 0.230 ----- RESID 46 (K): 0.259 -0.154 0.910 0.143 0.360 0.120 RESID 47 (N): 0.104 -0.164 0.230 0.789 -0.348 0.577 RESID 48 (A): -3.369 -0.044 0.114 0.064 0.644 -0.119 RESID 49 (I): 1.000 -0.239 -0.482 1.378 0.206 0.338 RESID 50 (V): 3.946 -0.300 1.124 1.020 0.582 0.022 RESID 51 (I): -0.362 0.257 0.270 -0.815 0.468 0.863 RESID 52 (K): -3.427 0.107 0.255 0.113 -0.347 0.022 RESID 53 (M): -2.965 -0.119 -0.827 -1.483 0.994 0.384 RESID 54 (D): -4.313 -0.089 -0.868 0.304 -0.011 -0.266 RESID 55 (N): -2.109 0.314 -0.326 -0.551 -0.044 0.207 RESID 56 (L): -2.951 0.124 -0.853 0.756 0.866 -0.116 RESID 57 (P): ----- 0.061 0.852 0.466 0.275 ----- RESID 58 (I): 6.706 0.033 -0.850 0.635 0.846 0.412 RESID 59 (E): -1.719 0.217 0.344 0.255 -0.034 0.742 RESID 60 (V): -0.263 0.022 -0.583 -0.298 0.651 -0.279 RESID 61 (K): 0.477 -0.080 0.722 0.669 0.303 -0.110 RESID 62 (D): -0.312 0.095 0.236 0.141 0.018 0.540 RESID 63 (K): 0.147 -0.028 -0.412 0.854 0.782 -0.080 RESID 64 (L): 0.088 0.349 -0.142 0.205 1.202 -0.285 RESID 65 (T): 0.174 0.241 0.214 -0.224 0.417 0.120 RESID 66 (R): 0.178 -0.023 0.241 0.329 0.054 0.176 RESID 67 (F): -2.206 -0.062 0.996 -0.836 -1.019 0.248 RESID 68 (F): 1.160 -0.147 0.090 1.147 0.480 0.015 RESID 69 (L): -2.630 0.033 0.582 1.133 -0.234 0.222 RESID 70 (L): 3.706 0.079 0.224 -0.007 1.333 0.558 RESID 71 (E): -0.044 0.076 0.585 0.043 1.906 0.643 RESID 72 (H): -1.282 -0.189 0.799 -0.038 -2.679 0.290 RESID 73 (H): 0.258 -0.306 0.818 0.262 0.254 0.108 RESID 74 (H): -2.954 -0.064 -0.246 -0.316 -0.724 0.092 RESID 75 (H): 2.261 0.099 -1.548 -0.181 -0.019 0.215 RESID 76 (H): 4.081 0.564 -1.844 -2.594 1.449 -0.059 DATA CS_STAT_INFO N RMS: 2.752 ppm Count: 72 Average Difference: 0.305 +/- 2.754 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 77 Average Difference: -0.033 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 0.800 ppm Count: 75 Average Difference: -0.085 +/- 0.801 ppm DATA CS_STAT_INFO CA RMS: 0.867 ppm Count: 75 Average Difference: -0.144 +/- 0.861 ppm DATA CS_STAT_INFO CB RMS: 0.925 ppm Count: 73 Average Difference: -0.285 +/- 0.886 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 72 Average Difference: -0.201 +/- 0.382 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.435 4.435 4.621 -0.186 RESID 2 (L): C 176.773 176.773 174.869 1.904 RESID 2 (L): CA 55.299 55.299 56.128 -0.829 RESID 2 (L): CB 42.529 42.529 42.632 -0.103 RESID 3 (K): N 123.220 123.220 124.943 -1.723 RESID 3 (K): HA 4.325 4.325 4.389 -0.064 RESID 3 (K): C 176.224 176.224 175.135 1.089 RESID 3 (K): CA 56.344 56.344 55.601 0.743 RESID 3 (K): CB 33.335 33.335 34.600 -1.265 RESID 3 (K): H 8.520 8.520 8.076 0.444 RESID 4 (H): N 119.727 119.727 120.938 -1.211 RESID 4 (H): HA 4.721 4.721 4.532 0.189 RESID 4 (H): C 175.318 175.318 174.498 0.820 RESID 4 (H): CA 55.941 55.941 55.223 0.718 RESID 4 (H): CB 30.636 30.636 28.714 1.922 RESID 4 (H): H 8.486 8.486 8.255 0.231 RESID 5 (G): N 110.318 110.318 110.170 0.148 RESID 5 (G): C 172.966 172.966 171.997 0.969 RESID 5 (G): CA 45.146 45.146 45.228 -0.082 RESID 5 (G): H 8.602 8.602 8.035 0.567 RESID 6 (K): N 120.808 120.808 124.680 -3.872 RESID 6 (K): HA 4.438 4.438 4.579 -0.141 RESID 6 (K): C 175.168 175.168 175.651 -0.483 RESID 6 (K): CA 56.179 56.179 55.196 0.983 RESID 6 (K): CB 34.277 34.277 34.309 -0.031 RESID 6 (K): H 8.275 8.275 8.216 0.059 RESID 7 (Y): N 118.666 118.666 122.585 -3.919 RESID 7 (Y): HA 5.513 5.513 5.033 0.480 RESID 7 (Y): C 176.004 176.004 176.270 -0.266 RESID 7 (Y): CA 56.971 56.971 58.114 -1.143 RESID 7 (Y): CB 41.032 41.032 38.493 2.539 RESID 7 (Y): H 8.351 8.351 8.701 -0.350 RESID 8 (V): N 115.920 115.920 119.757 -3.837 RESID 8 (V): HA 4.860 4.860 4.596 0.264 RESID 8 (V): C 173.220 173.220 173.615 -0.395 RESID 8 (V): CA 59.694 59.694 59.593 0.101 RESID 8 (V): CB 35.246 35.246 34.371 0.875 RESID 8 (V): H 9.057 9.057 8.919 0.138 RESID 9 (Y): N 118.786 118.786 118.389 0.397 RESID 9 (Y): HA 5.515 5.515 5.607 -0.092 RESID 9 (Y): C 175.072 175.072 175.976 -0.904 RESID 9 (Y): CA 56.576 56.576 56.020 0.556 RESID 9 (Y): CB 41.532 41.532 42.121 -0.589 RESID 9 (Y): H 9.117 9.117 8.585 0.532 RESID 10 (I): N 121.376 121.376 122.424 -1.048 RESID 10 (I): HA 4.887 4.887 4.559 0.328 RESID 10 (I): C 176.044 176.044 176.143 -0.099 RESID 10 (I): CA 58.948 58.948 58.601 0.347 RESID 10 (I): CB 38.537 38.537 37.767 0.770 RESID 10 (I): H 9.514 9.514 9.098 0.416 RESID 11 (D): N 126.501 126.501 128.030 -1.529 RESID 11 (D): HA 4.390 4.390 4.451 -0.061 RESID 11 (D): C 175.850 175.850 176.316 -0.466 RESID 11 (D): CA 53.377 53.377 53.999 -0.622 RESID 11 (D): CB 41.808 41.808 40.584 1.224 RESID 11 (D): H 8.676 8.676 8.843 -0.167 RESID 12 (L): N 127.505 127.505 124.971 2.534 RESID 12 (L): HA 4.319 4.319 4.145 0.174 RESID 12 (L): C 176.132 176.132 177.809 -1.677 RESID 12 (L): CA 55.439 55.439 55.813 -0.374 RESID 12 (L): CB 40.312 40.312 41.928 -1.617 RESID 12 (L): H 7.692 7.692 7.610 0.082 RESID 13 (N): N 114.351 114.351 113.489 0.862 RESID 13 (N): HA 4.391 4.391 4.155 0.236 RESID 13 (N): C 174.440 174.440 175.141 -0.701 RESID 13 (N): CA 54.482 54.482 54.585 -0.103 RESID 13 (N): CB 37.861 37.861 37.608 0.254 RESID 13 (N): H 9.187 9.187 7.936 1.251 RESID 14 (N): N 115.057 115.057 116.929 -1.872 RESID 14 (N): HA 4.779 4.779 4.703 0.076 RESID 14 (N): C 176.213 176.213 175.569 0.644 RESID 14 (N): CA 52.149 52.149 52.681 -0.532 RESID 14 (N): CB 38.727 38.727 37.767 0.961 RESID 14 (N): H 7.737 7.737 8.036 -0.299 RESID 15 (G): N 110.453 110.453 106.557 3.896 RESID 15 (G): C 172.968 172.968 173.318 -0.350 RESID 15 (G): CA 45.136 45.136 45.039 0.097 RESID 15 (G): H 8.744 8.744 8.074 0.670 RESID 16 (K): N 116.557 116.557 118.852 -2.295 RESID 16 (K): HA 4.992 4.992 5.147 -0.155 RESID 16 (K): C 175.214 175.214 174.027 1.187 RESID 16 (K): CA 54.653 54.653 54.728 -0.075 RESID 16 (K): CB 35.359 35.359 36.023 -0.664 RESID 16 (K): H 7.559 7.559 7.391 0.168 RESID 17 (Y): N 117.020 117.020 117.464 -0.444 RESID 17 (Y): HA 5.551 5.551 4.814 0.737 RESID 17 (Y): C 175.491 175.491 174.316 1.175 RESID 17 (Y): CA 56.255 56.255 57.432 -1.177 RESID 17 (Y): CB 42.270 42.270 42.878 -0.608 RESID 17 (Y): H 8.577 8.577 9.058 -0.481 RESID 18 (V): N 121.032 121.032 121.592 -0.560 RESID 18 (V): HA 5.027 5.027 4.558 0.469 RESID 18 (V): C 174.046 174.046 174.171 -0.125 RESID 18 (V): CA 59.711 59.711 60.429 -0.718 RESID 18 (V): CB 35.076 35.076 34.469 0.607 RESID 18 (V): H 8.829 8.829 8.415 0.414 RESID 19 (K): N 130.251 130.251 129.692 0.559 RESID 19 (K): HA 4.055 4.055 4.689 -0.634 RESID 19 (K): C 175.628 175.628 175.025 0.603 RESID 19 (K): CA 56.975 56.975 55.003 1.972 RESID 19 (K): CB 33.380 33.380 33.561 -0.181 RESID 19 (K): H 8.388 8.388 8.111 0.277 RESID 20 (V): N 127.530 127.530 125.615 1.915 RESID 20 (V): HA 4.946 4.946 4.372 0.574 RESID 20 (V): C 173.581 173.581 173.753 -0.172 RESID 20 (V): CA 60.483 60.483 59.051 1.432 RESID 20 (V): CB 35.665 35.665 35.838 -0.173 RESID 20 (V): H 9.428 9.428 9.023 0.405 RESID 21 (R): N 125.804 125.804 128.947 -3.143 RESID 21 (R): HA 4.716 4.716 4.651 0.065 RESID 21 (R): C 174.905 174.905 174.970 -0.065 RESID 21 (R): CA 54.864 54.864 54.982 -0.118 RESID 21 (R): CB 32.881 32.881 30.674 2.207 RESID 21 (R): H 9.084 9.084 8.620 0.464 RESID 22 (I): N 124.167 124.167 127.326 -3.159 RESID 22 (I): HA 4.624 4.624 4.265 0.359 RESID 22 (I): C 175.887 175.887 174.735 1.152 RESID 22 (I): CA 59.717 59.717 58.484 1.233 RESID 22 (I): CB 38.699 38.699 36.727 1.972 RESID 22 (I): H 8.554 8.554 8.918 -0.364 RESID 23 (L): N 128.981 128.981 129.718 -0.737 RESID 23 (L): HA 4.663 4.663 4.581 0.082 RESID 23 (L): C 176.174 176.174 176.145 0.029 RESID 23 (L): CA 53.897 53.897 54.252 -0.355 RESID 23 (L): CB 43.556 43.556 41.558 1.998 RESID 23 (L): H 8.835 8.835 9.050 -0.215 RESID 24 (K): N 122.797 122.797 126.696 -3.899 RESID 24 (K): HA 4.568 4.568 4.409 0.159 RESID 24 (K): C 176.407 176.407 176.114 0.293 RESID 24 (K): CA 55.808 55.808 56.009 -0.201 RESID 24 (K): CB 34.082 34.082 32.843 1.239 RESID 24 (K): H 8.566 8.566 8.195 0.371 RESID 25 (S): N 118.453 118.453 125.678 -7.225 RESID 25 (S): HA 4.477 4.477 5.004 -0.527 RESID 25 (S): C 175.038 175.038 174.133 0.905 RESID 25 (S): CA 58.146 58.146 57.202 0.944 RESID 25 (S): CB 63.977 63.977 62.303 1.674 RESID 25 (S): H 8.668 8.668 9.192 -0.524 RESID 26 (R): N 123.008 123.008 125.184 -2.176 RESID 26 (R): HA 4.284 4.284 4.354 -0.070 RESID 26 (R): C 176.640 176.640 176.258 0.382 RESID 26 (R): CA 57.171 57.171 58.145 -0.974 RESID 26 (R): CB 30.748 30.748 30.302 0.446 RESID 26 (R): H 8.667 8.667 7.469 1.198 RESID 27 (D): N 118.281 118.281 116.858 1.423 RESID 27 (D): HA 4.598 4.598 4.425 0.173 RESID 27 (D): C 176.028 176.028 176.836 -0.808 RESID 27 (D): CA 54.657 54.657 56.218 -1.561 RESID 27 (D): CB 41.416 41.416 40.114 1.302 RESID 27 (D): H 8.246 8.246 8.270 -0.024 RESID 28 (D): N 118.646 118.646 118.664 -0.018 RESID 28 (D): HA 4.563 4.563 4.559 0.004 RESID 28 (D): C 176.165 176.165 176.249 -0.084 RESID 28 (D): CA 54.822 54.822 54.855 -0.033 RESID 28 (D): CB 41.150 41.150 42.078 -0.928 RESID 28 (D): H 8.034 8.034 7.773 0.261 RESID 29 (N): N 117.519 117.519 114.164 3.355 RESID 29 (N): HA 4.734 4.734 4.721 0.013 RESID 29 (N): C 175.116 175.116 173.934 1.182 RESID 29 (N): CA 53.951 53.951 53.764 0.187 RESID 29 (N): CB 38.779 38.779 39.315 -0.536 RESID 29 (N): H 8.473 8.473 8.324 0.149 RESID 30 (S): N 114.910 114.910 115.533 -0.623 RESID 30 (S): HA 4.493 4.493 4.609 -0.116 RESID 30 (S): C 174.235 174.235 173.195 1.040 RESID 30 (S): CA 58.669 58.669 58.130 0.538 RESID 30 (S): CB 64.403 64.403 64.440 -0.037 RESID 30 (S): H 8.206 8.206 8.425 -0.219 RESID 31 (V): N 121.640 121.640 124.565 -2.925 RESID 31 (V): HA 4.090 4.090 4.068 0.022 RESID 31 (V): C 175.873 175.873 174.610 1.263 RESID 31 (V): CA 62.939 62.939 62.157 0.782 RESID 31 (V): CB 32.878 32.878 31.498 1.380 RESID 31 (V): H 8.242 8.242 7.471 0.771 RESID 32 (E): N 125.144 125.144 128.862 -3.718 RESID 32 (E): HA 4.417 4.417 5.162 -0.745 RESID 32 (E): C 175.532 175.532 175.905 -0.373 RESID 32 (E): CA 56.886 56.886 55.095 1.791 RESID 32 (E): CB 31.059 31.059 30.601 0.458 RESID 32 (E): H 8.679 8.679 8.809 -0.130 RESID 33 (K): N 120.222 120.222 126.776 -6.554 RESID 33 (K): HA 4.574 4.574 4.608 -0.034 RESID 33 (K): C 174.194 174.194 175.446 -1.252 RESID 33 (K): CA 55.324 55.324 55.686 -0.362 RESID 33 (K): CB 35.258 35.258 33.281 1.977 RESID 33 (K): H 8.229 8.229 8.946 -0.717 RESID 34 (Y): N 121.014 121.014 123.793 -2.779 RESID 34 (Y): HA 4.910 4.910 4.703 0.207 RESID 34 (Y): C 175.667 175.667 176.890 -1.223 RESID 34 (Y): CA 56.984 56.984 57.344 -0.360 RESID 34 (Y): CB 40.036 40.036 38.777 1.259 RESID 34 (Y): H 8.552 8.552 8.758 -0.206 RESID 35 (V): N 124.624 124.624 122.753 1.871 RESID 35 (V): HA 4.301 4.301 4.032 0.269 RESID 35 (V): C 175.490 175.490 176.609 -1.119 RESID 35 (V): CA 61.869 61.869 62.401 -0.532 RESID 35 (V): CB 33.510 33.510 33.059 0.451 RESID 35 (V): H 9.337 9.337 8.314 1.023 RESID 36 (L): N 127.814 127.814 125.000 2.814 RESID 36 (L): HA 4.326 4.326 4.407 -0.081 RESID 36 (L): C 177.355 177.355 176.935 0.420 RESID 36 (L): CA 56.612 56.612 54.852 1.760 RESID 36 (L): CB 41.899 41.899 41.107 0.792 RESID 36 (L): H 8.845 8.845 8.404 0.441 RESID 37 (T): N 112.016 112.016 111.951 0.065 RESID 37 (T): HA 4.904 4.904 4.311 0.593 RESID 37 (T): C 173.228 173.228 174.052 -0.824 RESID 37 (T): CA 61.023 61.023 62.286 -1.263 RESID 37 (T): CB 70.829 70.829 69.349 1.480 RESID 37 (T): H 7.374 7.374 7.911 -0.537 RESID 38 (S): N 111.049 111.049 118.764 -7.715 RESID 38 (S): HA 4.635 4.635 4.671 -0.036 RESID 38 (S): C 174.606 174.606 173.516 1.090 RESID 38 (S): CA 57.957 57.957 56.633 1.324 RESID 38 (S): CB 63.849 63.849 63.533 0.316 RESID 38 (S): H 8.387 8.387 8.311 0.076 RESID 39 (H): N 122.230 122.230 122.012 0.218 RESID 39 (H): HA 4.768 4.768 4.033 0.735 RESID 39 (H): C 173.143 173.143 174.552 -1.409 RESID 39 (H): CA 56.328 56.328 57.254 -0.926 RESID 39 (H): CB 29.938 29.938 30.411 -0.473 RESID 39 (H): H 8.424 8.424 7.328 1.096 RESID 40 (V): N 126.582 126.582 120.209 6.373 RESID 40 (V): HA 4.915 4.915 4.880 0.035 RESID 40 (V): C 175.763 175.763 175.229 0.534 RESID 40 (V): CA 60.612 60.612 59.881 0.731 RESID 40 (V): CB 34.085 34.085 33.430 0.655 RESID 40 (V): H 8.364 8.364 8.323 0.041 RESID 41 (S): N 121.067 121.067 118.257 2.810 RESID 41 (S): HA 4.947 4.947 4.992 -0.045 RESID 41 (S): C 174.505 174.505 173.895 0.610 RESID 41 (S): CA 57.001 57.001 56.786 0.215 RESID 41 (S): CB 65.504 65.504 65.447 0.057 RESID 41 (S): H 9.297 9.297 9.072 0.225 RESID 42 (K): N 123.812 123.812 123.517 0.295 RESID 42 (K): HA 4.905 4.905 4.387 0.518 RESID 42 (K): C 175.037 175.037 175.694 -0.657 RESID 42 (K): CA 56.600 56.600 55.965 0.635 RESID 42 (K): CB 32.827 32.827 32.568 0.259 RESID 42 (K): H 8.962 8.962 8.566 0.396 RESID 43 (N): N 115.779 115.779 119.469 -3.690 RESID 43 (N): HA 4.906 4.906 4.621 0.285 RESID 43 (N): C 173.479 173.479 174.346 -0.867 RESID 43 (N): CA 51.840 51.840 53.207 -1.367 RESID 43 (N): CB 40.763 40.763 39.337 1.426 RESID 43 (N): H 8.053 8.053 7.440 0.613 RESID 44 (R): N 124.471 124.471 122.642 1.829 RESID 44 (R): HA 3.217 3.217 3.991 -0.774 RESID 44 (R): C 173.869 173.869 173.440 0.429 RESID 44 (R): CA 54.034 54.034 53.200 0.834 RESID 44 (R): CB 29.917 29.917 30.147 -0.230 RESID 44 (R): H 8.565 8.565 8.307 0.258 RESID 45 (P): HA 4.123 4.123 4.378 -0.255 RESID 45 (P): C 176.434 176.434 176.165 0.269 RESID 45 (P): CA 62.292 62.292 62.026 0.266 RESID 45 (P): CB 32.110 32.110 32.357 -0.247 RESID 46 (K): N 122.529 122.529 121.805 0.724 RESID 46 (K): HA 4.110 4.110 4.190 -0.080 RESID 46 (K): C 176.931 176.931 177.025 -0.094 RESID 46 (K): CA 57.000 57.000 56.879 0.121 RESID 46 (K): CB 33.095 33.095 32.550 0.545 RESID 46 (K): H 8.470 8.470 8.581 -0.111 RESID 47 (N): N 117.122 117.122 117.663 -0.541 RESID 47 (N): HA 4.589 4.589 4.641 -0.052 RESID 47 (N): C 174.011 174.011 175.070 -1.059 RESID 47 (N): CA 53.493 53.493 53.307 0.186 RESID 47 (N): CB 37.868 37.868 38.136 -0.269 RESID 47 (N): H 8.745 8.745 7.975 0.770 RESID 48 (A): N 119.908 119.908 123.034 -3.126 RESID 48 (A): HA 4.609 4.609 4.440 0.169 RESID 48 (A): C 176.506 176.506 176.840 -0.334 RESID 48 (A): CA 51.136 51.136 51.142 -0.006 RESID 48 (A): CB 22.389 22.389 20.715 1.673 RESID 48 (A): H 7.394 7.394 7.408 -0.014 RESID 49 (I): N 123.192 123.192 121.061 2.131 RESID 49 (I): HA 4.140 4.140 4.216 -0.076 RESID 49 (I): C 174.731 174.731 175.483 -0.752 RESID 49 (I): CA 61.597 61.597 60.237 1.360 RESID 49 (I): CB 38.166 38.166 37.090 1.076 RESID 49 (I): H 8.878 8.878 8.429 0.449 RESID 50 (V): N 127.552 127.552 124.314 3.238 RESID 50 (V): HA 5.289 5.289 5.608 -0.319 RESID 50 (V): C 176.411 176.411 175.501 0.910 RESID 50 (V): CA 60.499 60.499 59.986 0.513 RESID 50 (V): CB 33.890 33.890 33.430 0.460 RESID 50 (V): H 8.371 8.371 8.279 0.092 RESID 51 (I): N 126.906 126.906 127.326 -0.420 RESID 51 (I): HA 4.691 4.691 4.435 0.256 RESID 51 (I): C 175.322 175.322 175.331 -0.009 RESID 51 (I): CA 59.439 59.439 60.247 -0.808 RESID 51 (I): CB 41.189 41.189 40.659 0.530 RESID 51 (I): H 9.314 9.314 9.006 0.308 RESID 52 (K): N 123.523 123.523 126.446 -2.923 RESID 52 (K): HA 4.686 4.686 4.392 0.294 RESID 52 (K): C 178.237 178.237 178.024 0.213 RESID 52 (K): CA 56.120 56.120 56.592 -0.472 RESID 52 (K): CB 33.392 33.392 33.513 -0.121 RESID 52 (K): H 8.737 8.737 8.772 -0.035 RESID 53 (M): N 119.701 119.701 124.313 -4.612 RESID 53 (M): HA 3.908 3.908 4.105 -0.197 RESID 53 (M): C 177.401 177.401 178.053 -0.652 RESID 53 (M): CA 58.725 58.725 60.111 -1.386 RESID 53 (M): CB 33.383 33.383 32.429 0.954 RESID 53 (M): H 8.799 8.799 9.145 -0.346 RESID 54 (D): N 113.357 113.357 117.597 -4.240 RESID 54 (D): HA 4.288 4.288 4.415 -0.127 RESID 54 (D): C 176.649 176.649 177.338 -0.689 RESID 54 (D): CA 56.682 56.682 56.393 0.289 RESID 54 (D): CB 40.670 40.670 40.727 -0.057 RESID 54 (D): H 8.262 8.262 8.516 -0.254 RESID 55 (N): N 114.935 114.935 116.987 -2.052 RESID 55 (N): HA 5.001 5.001 4.766 0.235 RESID 55 (N): C 175.032 175.032 175.285 -0.253 RESID 55 (N): CA 52.897 52.897 53.332 -0.435 RESID 55 (N): CB 39.184 39.184 39.392 -0.208 RESID 55 (N): H 7.971 7.971 7.924 0.047 RESID 56 (L): N 120.385 120.385 123.406 -3.021 RESID 56 (L): HA 4.488 4.488 4.746 -0.258 RESID 56 (L): C 174.131 174.131 174.941 -0.810 RESID 56 (L): CA 52.912 52.912 52.161 0.751 RESID 56 (L): CB 41.958 41.958 41.468 0.490 RESID 56 (L): H 7.331 7.331 7.521 -0.190 RESID 57 (P): HA 4.617 4.617 4.452 0.165 RESID 57 (P): C 178.627 178.627 177.718 0.909 RESID 57 (P): CA 62.751 62.751 62.732 0.019 RESID 57 (P): CB 32.718 32.718 32.146 0.572 RESID 58 (I): N 125.295 125.295 120.118 5.177 RESID 58 (I): HA 3.783 3.783 3.741 0.042 RESID 58 (I): C 176.776 176.776 177.492 -0.716 RESID 58 (I): CA 64.583 64.583 64.185 0.398 RESID 58 (I): CB 37.959 37.959 37.316 0.643 RESID 58 (I): H 8.882 8.882 8.361 0.521 RESID 59 (E): N 118.869 118.869 120.194 -1.325 RESID 59 (E): HA 4.254 4.254 4.039 0.215 RESID 59 (E): C 179.370 179.370 178.594 0.776 RESID 59 (E): CA 59.757 59.757 59.220 0.537 RESID 59 (E): CB 29.053 29.053 28.684 0.369 RESID 59 (E): H 9.348 9.348 8.714 0.633 RESID 60 (V): N 118.990 118.990 121.340 -2.350 RESID 60 (V): HA 3.772 3.772 3.724 0.048 RESID 60 (V): C 177.451 177.451 178.033 -0.582 RESID 60 (V): CA 65.331 65.331 66.249 -0.918 RESID 60 (V): CB 31.869 31.869 31.763 0.106 RESID 60 (V): H 7.290 7.290 7.557 -0.267 RESID 61 (K): N 120.824 120.824 120.205 0.619 RESID 61 (K): HA 3.782 3.782 3.901 -0.119 RESID 61 (K): C 179.444 179.444 178.795 0.649 RESID 61 (K): CA 61.060 61.060 60.090 0.970 RESID 61 (K): CB 32.196 32.196 31.903 0.293 RESID 61 (K): H 8.043 8.043 8.122 -0.079 RESID 62 (D): N 119.231 119.231 119.980 -0.749 RESID 62 (D): HA 4.427 4.427 4.351 0.076 RESID 62 (D): C 178.420 178.420 178.118 0.302 RESID 62 (D): CA 57.851 57.851 57.488 0.363 RESID 62 (D): CB 40.780 40.780 40.747 0.033 RESID 62 (D): H 8.766 8.766 8.364 0.402 RESID 63 (K): N 119.623 119.623 119.318 0.305 RESID 63 (K): HA 4.025 4.025 4.064 -0.039 RESID 63 (K): C 178.866 178.866 179.297 -0.431 RESID 63 (K): CA 59.667 59.667 59.202 0.465 RESID 63 (K): CB 32.929 32.929 32.568 0.361 RESID 63 (K): H 7.391 7.391 7.497 -0.106 RESID 64 (L): N 118.806 118.806 120.345 -1.539 RESID 64 (L): HA 4.216 4.216 3.776 0.440 RESID 64 (L): C 178.793 178.793 178.388 0.405 RESID 64 (L): CA 58.011 58.011 58.097 -0.086 RESID 64 (L): CB 42.251 42.251 41.388 0.863 RESID 64 (L): H 8.357 8.357 8.641 -0.284 RESID 65 (T): N 115.102 115.102 114.691 0.411 RESID 65 (T): HA 3.920 3.920 3.737 0.183 RESID 65 (T): C 176.410 176.410 176.492 -0.082 RESID 65 (T): CA 66.705 66.705 66.783 -0.078 RESID 65 (T): CB 68.876 68.876 68.308 0.568 RESID 65 (T): H 8.343 8.343 8.148 0.195 RESID 66 (R): N 119.405 119.405 119.796 -0.391 RESID 66 (R): HA 4.067 4.067 4.037 0.030 RESID 66 (R): C 177.988 177.988 178.263 -0.275 RESID 66 (R): CA 58.961 58.961 59.242 -0.281 RESID 66 (R): CB 30.302 30.302 29.895 0.407 RESID 66 (R): H 7.832 7.832 7.854 -0.022 RESID 67 (F): N 117.304 117.304 120.572 -3.268 RESID 67 (F): HA 4.323 4.323 4.319 0.004 RESID 67 (F): C 177.141 177.141 175.456 1.685 RESID 67 (F): CA 59.989 59.989 61.232 -1.243 RESID 67 (F): CB 39.269 39.269 40.400 -1.131 RESID 67 (F): H 8.190 8.190 7.649 0.541 RESID 68 (F): N 114.297 114.297 110.122 4.175 RESID 68 (F): HA 4.696 4.696 4.878 -0.182 RESID 68 (F): C 175.969 175.969 176.234 -0.265 RESID 68 (F): CA 59.112 59.112 56.469 2.643 RESID 68 (F): CB 40.100 40.100 39.430 0.670 RESID 68 (F): H 8.087 8.087 7.544 0.543 RESID 69 (L): N 119.594 119.594 122.299 -2.705 RESID 69 (L): HA 4.476 4.476 4.418 0.058 RESID 69 (L): C 177.425 177.425 177.091 0.334 RESID 69 (L): CA 55.805 55.805 56.985 -1.180 RESID 69 (L): CB 41.399 41.399 42.608 -1.209 RESID 69 (L): H 7.823 7.823 7.089 0.734 RESID 70 (L): N 119.723 119.723 120.164 -0.441 RESID 70 (L): HA 4.341 4.341 4.549 -0.208 RESID 70 (L): C 177.443 177.443 174.854 2.589 RESID 70 (L): CA 55.288 55.288 54.092 1.196 RESID 70 (L): CB 42.205 42.205 39.308 2.897 RESID 70 (L): H 7.905 7.905 7.865 0.040 RESID 71 (E): N 120.533 120.533 121.390 -0.857 RESID 71 (E): HA 4.200 4.200 4.482 -0.282 RESID 71 (E): C 176.250 176.250 174.723 1.527 RESID 71 (E): CA 56.609 56.609 54.724 1.885 RESID 71 (E): CB 30.475 30.475 32.436 -1.961 RESID 71 (E): H 8.244 8.244 7.539 0.705 RESID 72 (H): N 119.783 119.783 115.928 3.855 RESID 72 (H): HA 4.623 4.623 4.223 0.400 RESID 72 (H): C 174.645 174.645 172.854 1.791 RESID 72 (H): CA 55.737 55.737 56.278 -0.541 RESID 72 (H): CB 29.901 29.901 27.286 2.615 RESID 72 (H): H 8.403 8.403 8.613 -0.210 RESID 73 (H): N 120.199 120.199 120.303 -0.104 RESID 73 (H): HA 4.625 4.625 4.829 -0.204 RESID 73 (H): C 174.552 174.552 174.203 0.349 RESID 73 (H): CA 55.754 55.754 54.890 0.864 RESID 73 (H): CB 29.976 29.976 32.095 -2.119 RESID 73 (H): H 8.539 8.539 7.814 0.725 RESID 74 (H): N 120.457 120.457 119.024 1.433 RESID 74 (H): HA 4.655 4.655 4.877 -0.222 RESID 74 (H): C 174.638 174.638 174.374 0.264 RESID 74 (H): CA 55.771 55.771 55.883 -0.112 RESID 74 (H): CB 29.916 29.916 30.598 -0.682 RESID 74 (H): H 8.681 8.681 8.815 -0.134 RESID 75 (H): N 120.782 120.782 118.687 2.095 RESID 75 (H): HA 4.671 4.671 4.441 0.230 RESID 75 (H): C 174.525 174.525 174.538 -0.013 RESID 75 (H): CA 55.758 55.758 57.541 -1.783 RESID 75 (H): CB 29.934 29.934 30.589 -0.655 RESID 75 (H): H 8.755 8.755 8.421 0.334 RESID 76 (H): N 120.737 120.737 113.994 6.743 RESID 76 (H): HA 4.666 4.666 4.478 0.188 RESID 76 (H): C 173.873 173.873 173.751 0.122 RESID 76 (H): CA 55.921 55.921 56.513 -0.592 RESID 76 (H): CB 29.848 29.848 30.009 -0.161 RESID 76 (H): H 8.693 8.693 8.525 0.168 N HA C CA CB H RESID 3 (K): -1.723 -0.064 1.089 0.743 -1.265 0.444 RESID 4 (H): -1.211 0.189 0.820 0.718 1.922 0.231 RESID 5 (G): 0.148 ----- 0.969 -0.082 ----- 0.567 RESID 6 (K): -3.872 -0.141 -0.483 0.983 -0.031 0.059 RESID 7 (Y): -3.919 0.480 -0.266 -1.143 2.539 -0.350 RESID 8 (V): -3.837 0.264 -0.395 0.101 0.875 0.138 RESID 9 (Y): 0.397 -0.092 -0.904 0.556 -0.589 0.532 RESID 10 (I): -1.048 0.328 -0.099 0.347 0.770 0.416 RESID 11 (D): -1.529 -0.061 -0.466 -0.622 1.224 -0.167 RESID 12 (L): 2.534 0.174 -1.677 -0.374 -1.617 0.082 RESID 13 (N): 0.862 0.236 -0.701 -0.103 0.254 1.251 RESID 14 (N): -1.872 0.076 0.644 -0.532 0.961 -0.299 RESID 15 (G): 3.896 ----- -0.350 0.097 ----- 0.670 RESID 16 (K): -2.295 -0.155 1.187 -0.075 -0.664 0.168 RESID 17 (Y): -0.444 0.737 1.175 -1.177 -0.608 -0.481 RESID 18 (V): -0.560 0.469 -0.125 -0.718 0.607 0.414 RESID 19 (K): 0.559 -0.634 0.603 1.972 -0.181 0.277 RESID 20 (V): 1.915 0.574 -0.172 1.432 -0.173 0.405 RESID 21 (R): -3.143 0.065 -0.065 -0.118 2.207 0.464 RESID 22 (I): -3.159 0.359 1.152 1.233 1.972 -0.364 RESID 23 (L): -0.737 0.082 0.029 -0.355 1.998 -0.215 RESID 24 (K): -3.899 0.159 0.293 -0.201 1.239 0.371 RESID 25 (S): -7.225 -0.527 0.905 0.944 1.674 -0.524 RESID 26 (R): -2.176 -0.070 0.382 -0.974 0.446 1.198 RESID 27 (D): 1.423 0.173 -0.808 -1.561 1.302 -0.024 RESID 28 (D): -0.018 0.004 -0.084 -0.033 -0.928 0.261 RESID 29 (N): 3.355 0.013 1.182 0.187 -0.536 0.149 RESID 30 (S): -0.623 -0.116 1.040 0.538 -0.037 -0.219 RESID 31 (V): -2.925 0.022 1.263 0.782 1.380 0.771 RESID 32 (E): -3.718 -0.745 -0.373 1.791 0.458 -0.130 RESID 33 (K): -6.554 -0.034 -1.252 -0.362 1.977 -0.717 RESID 34 (Y): -2.779 0.207 -1.223 -0.360 1.259 -0.206 RESID 35 (V): 1.871 0.269 -1.119 -0.532 0.451 1.023 RESID 36 (L): 2.814 -0.081 0.420 1.760 0.792 0.441 RESID 37 (T): 0.065 0.593 -0.824 -1.263 1.480 -0.537 RESID 38 (S): -7.715 -0.036 1.090 1.324 0.316 0.076 RESID 39 (H): 0.218 0.735 -1.409 -0.926 -0.473 1.096 RESID 40 (V): 6.373 0.035 0.534 0.731 0.655 0.041 RESID 41 (S): 2.810 -0.045 0.610 0.215 0.057 0.225 RESID 42 (K): 0.295 0.518 -0.657 0.635 0.259 0.396 RESID 43 (N): -3.690 0.285 -0.867 -1.367 1.426 0.613 RESID 44 (R): 1.829 -0.774 0.429 0.834 -0.230 0.258 RESID 45 (P): ----- -0.255 0.269 0.266 -0.247 ----- RESID 46 (K): 0.724 -0.080 -0.094 0.121 0.545 -0.111 RESID 47 (N): -0.541 -0.052 -1.059 0.186 -0.269 0.770 RESID 48 (A): -3.126 0.169 -0.334 -0.006 1.673 -0.014 RESID 49 (I): 2.131 -0.076 -0.752 1.360 1.076 0.449 RESID 50 (V): 3.238 -0.319 0.910 0.513 0.460 0.092 RESID 51 (I): -0.420 0.256 -0.009 -0.808 0.530 0.308 RESID 52 (K): -2.923 0.294 0.213 -0.472 -0.121 -0.035 RESID 53 (M): -4.612 -0.197 -0.652 -1.386 0.954 -0.346 RESID 54 (D): -4.240 -0.127 -0.689 0.289 -0.057 -0.254 RESID 55 (N): -2.052 0.235 -0.253 -0.435 -0.208 0.047 RESID 56 (L): -3.021 -0.258 -0.810 0.751 0.490 -0.190 RESID 57 (P): ----- 0.165 0.909 0.019 0.572 ----- RESID 58 (I): 5.177 0.042 -0.716 0.398 0.643 0.521 RESID 59 (E): -1.325 0.215 0.776 0.537 0.369 0.633 RESID 60 (V): -2.350 0.048 -0.582 -0.918 0.106 -0.267 RESID 61 (K): 0.619 -0.119 0.649 0.970 0.293 -0.079 RESID 62 (D): -0.749 0.076 0.302 0.363 0.033 0.402 RESID 63 (K): 0.305 -0.039 -0.431 0.465 0.361 -0.106 RESID 64 (L): -1.539 0.440 0.405 -0.086 0.863 -0.284 RESID 65 (T): 0.411 0.183 -0.082 -0.078 0.568 0.195 RESID 66 (R): -0.391 0.030 -0.275 -0.281 0.407 -0.022 RESID 67 (F): -3.268 0.004 1.685 -1.243 -1.131 0.541 RESID 68 (F): 4.175 -0.182 -0.265 2.643 0.670 0.543 RESID 69 (L): -2.705 0.058 0.334 -1.180 -1.209 0.734 RESID 70 (L): -0.441 -0.208 2.589 1.196 2.897 0.040 RESID 71 (E): -0.857 -0.282 1.527 1.885 -1.961 0.705 RESID 72 (H): 3.855 0.400 1.791 -0.541 2.615 -0.210 RESID 73 (H): -0.104 -0.204 0.349 0.864 -2.119 0.725 RESID 74 (H): 1.433 -0.222 0.264 -0.112 -0.682 -0.134 RESID 75 (H): 2.095 0.230 -0.013 -1.783 -0.655 0.334 RESID 76 (H): 6.743 0.188 0.122 -0.592 -0.161 0.168 DATA CS_STAT_INFO N RMS: 2.964 ppm Count: 72 Average Difference: 0.598 +/- 2.923 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 77 Average Difference: -0.049 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 0.861 ppm Count: 75 Average Difference: -0.126 +/- 0.858 ppm DATA CS_STAT_INFO CA RMS: 0.914 ppm Count: 75 Average Difference: -0.095 +/- 0.915 ppm DATA CS_STAT_INFO CB RMS: 1.108 ppm Count: 73 Average Difference: -0.416 +/- 1.034 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 72 Average Difference: -0.194 +/- 0.424 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.435 4.435 3.968 0.467 RESID 2 (L): C 176.773 176.773 175.884 0.889 RESID 2 (L): CA 55.299 55.299 56.414 -1.115 RESID 2 (L): CB 42.529 42.529 41.697 0.832 RESID 3 (K): N 123.220 123.220 118.137 5.083 RESID 3 (K): HA 4.325 4.325 4.019 0.306 RESID 3 (K): C 176.224 176.224 175.934 0.290 RESID 3 (K): CA 56.344 56.344 56.907 -0.563 RESID 3 (K): CB 33.335 33.335 30.040 3.295 RESID 3 (K): H 8.520 8.520 8.158 0.362 RESID 4 (H): N 119.727 119.727 117.936 1.791 RESID 4 (H): HA 4.721 4.721 4.505 0.216 RESID 4 (H): C 175.318 175.318 174.423 0.895 RESID 4 (H): CA 55.941 55.941 57.014 -1.073 RESID 4 (H): CB 30.636 30.636 31.000 -0.364 RESID 4 (H): H 8.486 8.486 8.343 0.143 RESID 5 (G): N 110.318 110.318 105.865 4.453 RESID 5 (G): C 172.966 172.966 172.652 0.314 RESID 5 (G): CA 45.146 45.146 44.427 0.719 RESID 5 (G): H 8.602 8.602 7.657 0.945 RESID 6 (K): N 120.808 120.808 124.861 -4.053 RESID 6 (K): HA 4.438 4.438 4.782 -0.344 RESID 6 (K): C 175.168 175.168 175.053 0.115 RESID 6 (K): CA 56.179 56.179 54.324 1.855 RESID 6 (K): CB 34.277 34.277 35.486 -1.210 RESID 6 (K): H 8.275 8.275 8.364 -0.089 RESID 7 (Y): N 118.666 118.666 121.341 -2.675 RESID 7 (Y): HA 5.513 5.513 5.460 0.053 RESID 7 (Y): C 176.004 176.004 176.228 -0.224 RESID 7 (Y): CA 56.971 56.971 57.681 -0.710 RESID 7 (Y): CB 41.032 41.032 39.172 1.860 RESID 7 (Y): H 8.351 8.351 8.666 -0.315 RESID 8 (V): N 115.920 115.920 119.076 -3.156 RESID 8 (V): HA 4.860 4.860 4.932 -0.072 RESID 8 (V): C 173.220 173.220 173.616 -0.396 RESID 8 (V): CA 59.694 59.694 59.202 0.492 RESID 8 (V): CB 35.246 35.246 35.020 0.226 RESID 8 (V): H 9.057 9.057 8.976 0.081 RESID 9 (Y): N 118.786 118.786 116.965 1.821 RESID 9 (Y): HA 5.515 5.515 5.647 -0.132 RESID 9 (Y): C 175.072 175.072 176.076 -1.004 RESID 9 (Y): CA 56.576 56.576 55.954 0.622 RESID 9 (Y): CB 41.532 41.532 42.366 -0.834 RESID 9 (Y): H 9.117 9.117 8.890 0.227 RESID 10 (I): N 121.376 121.376 121.705 -0.329 RESID 10 (I): HA 4.887 4.887 4.724 0.163 RESID 10 (I): C 176.044 176.044 175.993 0.051 RESID 10 (I): CA 58.948 58.948 58.284 0.664 RESID 10 (I): CB 38.537 38.537 38.103 0.434 RESID 10 (I): H 9.514 9.514 8.862 0.652 RESID 11 (D): N 126.501 126.501 128.374 -1.873 RESID 11 (D): HA 4.390 4.390 4.542 -0.152 RESID 11 (D): C 175.850 175.850 176.261 -0.411 RESID 11 (D): CA 53.377 53.377 54.666 -1.290 RESID 11 (D): CB 41.808 41.808 40.684 1.123 RESID 11 (D): H 8.676 8.676 8.793 -0.117 RESID 12 (L): N 127.505 127.505 125.388 2.117 RESID 12 (L): HA 4.319 4.319 4.263 0.056 RESID 12 (L): C 176.132 176.132 177.321 -1.189 RESID 12 (L): CA 55.439 55.439 55.222 0.217 RESID 12 (L): CB 40.312 40.312 42.153 -1.841 RESID 12 (L): H 7.692 7.692 7.488 0.204 RESID 13 (N): N 114.351 114.351 114.009 0.342 RESID 13 (N): HA 4.391 4.391 4.284 0.107 RESID 13 (N): C 174.440 174.440 174.382 0.058 RESID 13 (N): CA 54.482 54.482 54.387 0.095 RESID 13 (N): CB 37.861 37.861 37.977 -0.116 RESID 13 (N): H 9.187 9.187 7.745 1.442 RESID 14 (N): N 115.057 115.057 115.668 -0.611 RESID 14 (N): HA 4.779 4.779 4.777 0.002 RESID 14 (N): C 176.213 176.213 175.400 0.813 RESID 14 (N): CA 52.149 52.149 52.747 -0.598 RESID 14 (N): CB 38.727 38.727 38.514 0.214 RESID 14 (N): H 7.737 7.737 7.812 -0.075 RESID 15 (G): N 110.453 110.453 106.262 4.191 RESID 15 (G): C 172.968 172.968 172.990 -0.022 RESID 15 (G): CA 45.136 45.136 45.013 0.123 RESID 15 (G): H 8.744 8.744 8.177 0.567 RESID 16 (K): N 116.557 116.557 118.429 -1.872 RESID 16 (K): HA 4.992 4.992 4.955 0.037 RESID 16 (K): C 175.214 175.214 174.122 1.092 RESID 16 (K): CA 54.653 54.653 54.971 -0.318 RESID 16 (K): CB 35.359 35.359 35.492 -0.133 RESID 16 (K): H 7.559 7.559 7.344 0.215 RESID 17 (Y): N 117.020 117.020 118.324 -1.304 RESID 17 (Y): HA 5.551 5.551 4.822 0.729 RESID 17 (Y): C 175.491 175.491 174.136 1.355 RESID 17 (Y): CA 56.255 56.255 57.420 -1.165 RESID 17 (Y): CB 42.270 42.270 42.952 -0.682 RESID 17 (Y): H 8.577 8.577 9.179 -0.602 RESID 18 (V): N 121.032 121.032 121.334 -0.302 RESID 18 (V): HA 5.027 5.027 4.510 0.517 RESID 18 (V): C 174.046 174.046 174.255 -0.209 RESID 18 (V): CA 59.711 59.711 60.253 -0.542 RESID 18 (V): CB 35.076 35.076 34.526 0.549 RESID 18 (V): H 8.829 8.829 8.419 0.410 RESID 19 (K): N 130.251 130.251 129.820 0.431 RESID 19 (K): HA 4.055 4.055 4.520 -0.465 RESID 19 (K): C 175.628 175.628 175.309 0.319 RESID 19 (K): CA 56.975 56.975 55.236 1.739 RESID 19 (K): CB 33.380 33.380 33.132 0.248 RESID 19 (K): H 8.388 8.388 8.496 -0.108 RESID 20 (V): N 127.530 127.530 125.247 2.283 RESID 20 (V): HA 4.946 4.946 4.426 0.520 RESID 20 (V): C 173.581 173.581 173.932 -0.351 RESID 20 (V): CA 60.483 60.483 59.336 1.147 RESID 20 (V): CB 35.665 35.665 35.448 0.217 RESID 20 (V): H 9.428 9.428 9.068 0.360 RESID 21 (R): N 125.804 125.804 128.440 -2.636 RESID 21 (R): HA 4.716 4.716 4.495 0.221 RESID 21 (R): C 174.905 174.905 175.314 -0.409 RESID 21 (R): CA 54.864 54.864 54.929 -0.065 RESID 21 (R): CB 32.881 32.881 30.390 2.491 RESID 21 (R): H 9.084 9.084 8.619 0.465 RESID 22 (I): N 124.167 124.167 127.052 -2.885 RESID 22 (I): HA 4.624 4.624 4.263 0.361 RESID 22 (I): C 175.887 175.887 174.796 1.091 RESID 22 (I): CA 59.717 59.717 58.989 0.728 RESID 22 (I): CB 38.699 38.699 36.797 1.902 RESID 22 (I): H 8.554 8.554 8.935 -0.381 RESID 23 (L): N 128.981 128.981 129.820 -0.839 RESID 23 (L): HA 4.663 4.663 4.666 -0.003 RESID 23 (L): C 176.174 176.174 175.734 0.440 RESID 23 (L): CA 53.897 53.897 53.373 0.524 RESID 23 (L): CB 43.556 43.556 41.503 2.053 RESID 23 (L): H 8.835 8.835 9.012 -0.177 RESID 24 (K): N 122.797 122.797 126.734 -3.937 RESID 24 (K): HA 4.568 4.568 4.326 0.242 RESID 24 (K): C 176.407 176.407 175.598 0.809 RESID 24 (K): CA 55.808 55.808 55.533 0.274 RESID 24 (K): CB 34.082 34.082 33.147 0.935 RESID 24 (K): H 8.566 8.566 8.314 0.252 RESID 25 (S): N 118.453 118.453 123.894 -5.441 RESID 25 (S): HA 4.477 4.477 4.980 -0.503 RESID 25 (S): C 175.038 175.038 173.849 1.189 RESID 25 (S): CA 58.146 58.146 57.812 0.334 RESID 25 (S): CB 63.977 63.977 63.801 0.176 RESID 25 (S): H 8.668 8.668 8.986 -0.318 RESID 26 (R): N 123.008 123.008 127.430 -4.422 RESID 26 (R): HA 4.284 4.284 4.302 -0.018 RESID 26 (R): C 176.640 176.640 176.749 -0.109 RESID 26 (R): CA 57.171 57.171 57.885 -0.714 RESID 26 (R): CB 30.748 30.748 30.428 0.320 RESID 26 (R): H 8.667 8.667 8.363 0.304 RESID 27 (D): N 118.281 118.281 117.892 0.389 RESID 27 (D): HA 4.598 4.598 4.402 0.196 RESID 27 (D): C 176.028 176.028 177.635 -1.607 RESID 27 (D): CA 54.657 54.657 56.568 -1.911 RESID 27 (D): CB 41.416 41.416 40.417 0.999 RESID 27 (D): H 8.246 8.246 8.425 -0.179 RESID 28 (D): N 118.646 118.646 118.607 0.039 RESID 28 (D): HA 4.563 4.563 4.453 0.110 RESID 28 (D): C 176.165 176.165 176.218 -0.053 RESID 28 (D): CA 54.822 54.822 56.361 -1.539 RESID 28 (D): CB 41.150 41.150 41.232 -0.082 RESID 28 (D): H 8.034 8.034 8.364 -0.330 RESID 29 (N): N 117.519 117.519 114.539 2.980 RESID 29 (N): HA 4.734 4.734 4.667 0.067 RESID 29 (N): C 175.116 175.116 173.919 1.197 RESID 29 (N): CA 53.951 53.951 54.063 -0.112 RESID 29 (N): CB 38.779 38.779 39.855 -1.075 RESID 29 (N): H 8.473 8.473 7.777 0.696 RESID 30 (S): N 114.910 114.910 113.458 1.452 RESID 30 (S): HA 4.493 4.493 4.555 -0.062 RESID 30 (S): C 174.235 174.235 172.694 1.541 RESID 30 (S): CA 58.669 58.669 58.325 0.344 RESID 30 (S): CB 64.403 64.403 63.000 1.403 RESID 30 (S): H 8.206 8.206 8.175 0.031 RESID 31 (V): N 121.640 121.640 124.120 -2.480 RESID 31 (V): HA 4.090 4.090 4.008 0.082 RESID 31 (V): C 175.873 175.873 175.037 0.836 RESID 31 (V): CA 62.939 62.939 62.497 0.442 RESID 31 (V): CB 32.878 32.878 32.475 0.403 RESID 31 (V): H 8.242 8.242 8.210 0.032 RESID 32 (E): N 125.144 125.144 129.035 -3.891 RESID 32 (E): HA 4.417 4.417 4.715 -0.298 RESID 32 (E): C 175.532 175.532 175.136 0.396 RESID 32 (E): CA 56.886 56.886 55.362 1.524 RESID 32 (E): CB 31.059 31.059 29.453 1.606 RESID 32 (E): H 8.679 8.679 8.692 -0.013 RESID 33 (K): N 120.222 120.222 124.992 -4.770 RESID 33 (K): HA 4.574 4.574 4.295 0.279 RESID 33 (K): C 174.194 174.194 174.954 -0.760 RESID 33 (K): CA 55.324 55.324 55.335 -0.011 RESID 33 (K): CB 35.258 35.258 33.884 1.374 RESID 33 (K): H 8.229 8.229 8.655 -0.426 RESID 34 (Y): N 121.014 121.014 119.636 1.378 RESID 34 (Y): HA 4.910 4.910 5.052 -0.142 RESID 34 (Y): C 175.667 175.667 176.823 -1.156 RESID 34 (Y): CA 56.984 56.984 56.980 0.004 RESID 34 (Y): CB 40.036 40.036 40.197 -0.161 RESID 34 (Y): H 8.552 8.552 8.171 0.381 RESID 35 (V): N 124.624 124.624 121.493 3.131 RESID 35 (V): HA 4.301 4.301 3.928 0.373 RESID 35 (V): C 175.490 175.490 175.492 -0.002 RESID 35 (V): CA 61.869 61.869 62.402 -0.533 RESID 35 (V): CB 33.510 33.510 32.858 0.652 RESID 35 (V): H 9.337 9.337 8.381 0.956 RESID 36 (L): N 127.814 127.814 125.297 2.517 RESID 36 (L): HA 4.326 4.326 4.514 -0.188 RESID 36 (L): C 177.355 177.355 176.164 1.191 RESID 36 (L): CA 56.612 56.612 55.562 1.050 RESID 36 (L): CB 41.899 41.899 42.077 -0.178 RESID 36 (L): H 8.845 8.845 8.356 0.489 RESID 37 (T): N 112.016 112.016 113.549 -1.533 RESID 37 (T): HA 4.904 4.904 4.134 0.770 RESID 37 (T): C 173.228 173.228 173.933 -0.705 RESID 37 (T): CA 61.023 61.023 60.877 0.146 RESID 37 (T): CB 70.829 70.829 69.075 1.754 RESID 37 (T): H 7.374 7.374 7.425 -0.051 RESID 38 (S): N 111.049 111.049 118.517 -7.468 RESID 38 (S): HA 4.635 4.635 4.750 -0.115 RESID 38 (S): C 174.606 174.606 173.871 0.735 RESID 38 (S): CA 57.957 57.957 56.981 0.976 RESID 38 (S): CB 63.849 63.849 63.289 0.559 RESID 38 (S): H 8.387 8.387 8.050 0.337 RESID 39 (H): N 122.230 122.230 122.161 0.069 RESID 39 (H): HA 4.768 4.768 4.442 0.326 RESID 39 (H): C 173.143 173.143 174.797 -1.654 RESID 39 (H): CA 56.328 56.328 56.580 -0.252 RESID 39 (H): CB 29.938 29.938 30.067 -0.129 RESID 39 (H): H 8.424 8.424 7.359 1.065 RESID 40 (V): N 126.582 126.582 121.673 4.909 RESID 40 (V): HA 4.915 4.915 4.735 0.180 RESID 40 (V): C 175.763 175.763 175.414 0.349 RESID 40 (V): CA 60.612 60.612 60.618 -0.006 RESID 40 (V): CB 34.085 34.085 33.546 0.539 RESID 40 (V): H 8.364 8.364 8.438 -0.074 RESID 41 (S): N 121.067 121.067 120.846 0.221 RESID 41 (S): HA 4.947 4.947 4.976 -0.029 RESID 41 (S): C 174.505 174.505 174.116 0.389 RESID 41 (S): CA 57.001 57.001 57.343 -0.342 RESID 41 (S): CB 65.504 65.504 65.972 -0.468 RESID 41 (S): H 9.297 9.297 9.156 0.141 RESID 42 (K): N 123.812 123.812 121.450 2.362 RESID 42 (K): HA 4.905 4.905 4.316 0.589 RESID 42 (K): C 175.037 175.037 175.980 -0.943 RESID 42 (K): CA 56.600 56.600 56.545 0.055 RESID 42 (K): CB 32.827 32.827 33.001 -0.174 RESID 42 (K): H 8.962 8.962 8.600 0.362 RESID 43 (N): N 115.779 115.779 118.562 -2.783 RESID 43 (N): HA 4.906 4.906 4.559 0.347 RESID 43 (N): C 173.479 173.479 174.528 -1.049 RESID 43 (N): CA 51.840 51.840 53.123 -1.283 RESID 43 (N): CB 40.763 40.763 38.914 1.849 RESID 43 (N): H 8.053 8.053 8.054 -0.001 RESID 44 (R): N 124.471 124.471 123.034 1.437 RESID 44 (R): HA 3.217 3.217 3.940 -0.723 RESID 44 (R): C 173.869 173.869 174.137 -0.268 RESID 44 (R): CA 54.034 54.034 53.981 0.053 RESID 44 (R): CB 29.917 29.917 29.690 0.227 RESID 44 (R): H 8.565 8.565 8.306 0.259 RESID 45 (P): HA 4.123 4.123 4.184 -0.061 RESID 45 (P): C 176.434 176.434 176.276 0.158 RESID 45 (P): CA 62.292 62.292 62.458 -0.166 RESID 45 (P): CB 32.110 32.110 32.460 -0.350 RESID 46 (K): N 122.529 122.529 122.569 -0.040 RESID 46 (K): HA 4.110 4.110 4.181 -0.071 RESID 46 (K): C 176.931 176.931 177.083 -0.152 RESID 46 (K): CA 57.000 57.000 57.185 -0.185 RESID 46 (K): CB 33.095 33.095 32.784 0.311 RESID 46 (K): H 8.470 8.470 8.362 0.108 RESID 47 (N): N 117.122 117.122 117.656 -0.534 RESID 47 (N): HA 4.589 4.589 4.737 -0.148 RESID 47 (N): C 174.011 174.011 174.394 -0.383 RESID 47 (N): CA 53.493 53.493 52.845 0.648 RESID 47 (N): CB 37.868 37.868 39.307 -1.439 RESID 47 (N): H 8.745 8.745 8.165 0.580 RESID 48 (A): N 119.908 119.908 123.328 -3.420 RESID 48 (A): HA 4.609 4.609 4.551 0.058 RESID 48 (A): C 176.506 176.506 176.907 -0.401 RESID 48 (A): CA 51.136 51.136 51.189 -0.053 RESID 48 (A): CB 22.389 22.389 21.039 1.350 RESID 48 (A): H 7.394 7.394 7.470 -0.076 RESID 49 (I): N 123.192 123.192 121.293 1.899 RESID 49 (I): HA 4.140 4.140 4.349 -0.209 RESID 49 (I): C 174.731 174.731 175.253 -0.522 RESID 49 (I): CA 61.597 61.597 60.217 1.380 RESID 49 (I): CB 38.166 38.166 38.260 -0.094 RESID 49 (I): H 8.878 8.878 8.454 0.424 RESID 50 (V): N 127.552 127.552 123.090 4.462 RESID 50 (V): HA 5.289 5.289 5.621 -0.332 RESID 50 (V): C 176.411 176.411 175.263 1.148 RESID 50 (V): CA 60.499 60.499 59.494 1.005 RESID 50 (V): CB 33.890 33.890 33.408 0.482 RESID 50 (V): H 8.371 8.371 8.277 0.094 RESID 51 (I): N 126.906 126.906 127.568 -0.662 RESID 51 (I): HA 4.691 4.691 4.432 0.259 RESID 51 (I): C 175.322 175.322 175.193 0.129 RESID 51 (I): CA 59.439 59.439 60.246 -0.807 RESID 51 (I): CB 41.189 41.189 40.491 0.698 RESID 51 (I): H 9.314 9.314 8.924 0.390 RESID 52 (K): N 123.523 123.523 127.129 -3.606 RESID 52 (K): HA 4.686 4.686 4.567 0.119 RESID 52 (K): C 178.237 178.237 178.084 0.153 RESID 52 (K): CA 56.120 56.120 56.196 -0.076 RESID 52 (K): CB 33.392 33.392 33.667 -0.275 RESID 52 (K): H 8.737 8.737 8.770 -0.033 RESID 53 (M): N 119.701 119.701 122.648 -2.947 RESID 53 (M): HA 3.908 3.908 4.045 -0.137 RESID 53 (M): C 177.401 177.401 178.175 -0.774 RESID 53 (M): CA 58.725 58.725 60.179 -1.454 RESID 53 (M): CB 33.383 33.383 32.314 1.069 RESID 53 (M): H 8.799 8.799 8.409 0.390 RESID 54 (D): N 113.357 113.357 118.233 -4.876 RESID 54 (D): HA 4.288 4.288 4.351 -0.063 RESID 54 (D): C 176.649 176.649 177.580 -0.931 RESID 54 (D): CA 56.682 56.682 56.520 0.162 RESID 54 (D): CB 40.670 40.670 40.633 0.037 RESID 54 (D): H 8.262 8.262 8.554 -0.292 RESID 55 (N): N 114.935 114.935 116.862 -1.927 RESID 55 (N): HA 5.001 5.001 4.696 0.305 RESID 55 (N): C 175.032 175.032 175.414 -0.382 RESID 55 (N): CA 52.897 52.897 53.577 -0.680 RESID 55 (N): CB 39.184 39.184 39.279 -0.095 RESID 55 (N): H 7.971 7.971 7.731 0.240 RESID 56 (L): N 120.385 120.385 122.548 -2.163 RESID 56 (L): HA 4.488 4.488 4.514 -0.026 RESID 56 (L): C 174.131 174.131 174.725 -0.594 RESID 56 (L): CA 52.912 52.912 51.865 1.047 RESID 56 (L): CB 41.958 41.958 41.145 0.813 RESID 56 (L): H 7.331 7.331 7.486 -0.155 RESID 57 (P): HA 4.617 4.617 4.513 0.104 RESID 57 (P): C 178.627 178.627 177.761 0.866 RESID 57 (P): CA 62.751 62.751 62.699 0.052 RESID 57 (P): CB 32.718 32.718 32.387 0.331 RESID 58 (I): N 125.295 125.295 119.757 5.538 RESID 58 (I): HA 3.783 3.783 3.773 0.010 RESID 58 (I): C 176.776 176.776 177.660 -0.884 RESID 58 (I): CA 64.583 64.583 64.155 0.428 RESID 58 (I): CB 37.959 37.959 37.506 0.453 RESID 58 (I): H 8.882 8.882 8.402 0.480 RESID 59 (E): N 118.869 118.869 119.694 -0.825 RESID 59 (E): HA 4.254 4.254 4.095 0.159 RESID 59 (E): C 179.370 179.370 179.020 0.350 RESID 59 (E): CA 59.757 59.757 59.381 0.376 RESID 59 (E): CB 29.053 29.053 29.106 -0.053 RESID 59 (E): H 9.348 9.348 8.739 0.609 RESID 60 (V): N 118.990 118.990 120.761 -1.771 RESID 60 (V): HA 3.772 3.772 3.555 0.217 RESID 60 (V): C 177.451 177.451 177.591 -0.140 RESID 60 (V): CA 65.331 65.331 66.489 -1.158 RESID 60 (V): CB 31.869 31.869 31.553 0.316 RESID 60 (V): H 7.290 7.290 7.543 -0.253 RESID 61 (K): N 120.824 120.824 119.175 1.649 RESID 61 (K): HA 3.782 3.782 3.863 -0.081 RESID 61 (K): C 179.444 179.444 178.660 0.784 RESID 61 (K): CA 61.060 61.060 59.848 1.212 RESID 61 (K): CB 32.196 32.196 31.794 0.402 RESID 61 (K): H 8.043 8.043 8.102 -0.059 RESID 62 (D): N 119.231 119.231 120.156 -0.925 RESID 62 (D): HA 4.427 4.427 4.275 0.152 RESID 62 (D): C 178.420 178.420 178.047 0.373 RESID 62 (D): CA 57.851 57.851 57.625 0.226 RESID 62 (D): CB 40.780 40.780 40.810 -0.030 RESID 62 (D): H 8.766 8.766 8.098 0.668 RESID 63 (K): N 119.623 119.623 119.294 0.329 RESID 63 (K): HA 4.025 4.025 4.056 -0.031 RESID 63 (K): C 178.866 178.866 179.220 -0.354 RESID 63 (K): CA 59.667 59.667 58.489 1.178 RESID 63 (K): CB 32.929 32.929 32.112 0.817 RESID 63 (K): H 7.391 7.391 7.474 -0.083 RESID 64 (L): N 118.806 118.806 119.413 -0.607 RESID 64 (L): HA 4.216 4.216 3.523 0.693 RESID 64 (L): C 178.793 178.793 178.575 0.218 RESID 64 (L): CA 58.011 58.011 57.733 0.278 RESID 64 (L): CB 42.251 42.251 41.175 1.076 RESID 64 (L): H 8.357 8.357 8.393 -0.036 RESID 65 (T): N 115.102 115.102 114.644 0.458 RESID 65 (T): HA 3.920 3.920 3.789 0.131 RESID 65 (T): C 176.410 176.410 176.319 0.091 RESID 65 (T): CA 66.705 66.705 67.494 -0.789 RESID 65 (T): CB 68.876 68.876 68.371 0.505 RESID 65 (T): H 8.343 8.343 8.280 0.063 RESID 66 (R): N 119.405 119.405 120.386 -0.981 RESID 66 (R): HA 4.067 4.067 4.118 -0.051 RESID 66 (R): C 177.988 177.988 178.684 -0.696 RESID 66 (R): CA 58.961 58.961 58.802 0.159 RESID 66 (R): CB 30.302 30.302 30.121 0.181 RESID 66 (R): H 7.832 7.832 7.404 0.428 RESID 67 (F): N 117.304 117.304 121.229 -3.925 RESID 67 (F): HA 4.323 4.323 3.988 0.335 RESID 67 (F): C 177.141 177.141 176.587 0.554 RESID 67 (F): CA 59.989 59.989 61.505 -1.516 RESID 67 (F): CB 39.269 39.269 40.328 -1.059 RESID 67 (F): H 8.190 8.190 8.013 0.177 RESID 68 (F): N 114.297 114.297 113.154 1.143 RESID 68 (F): HA 4.696 4.696 4.902 -0.206 RESID 68 (F): C 175.969 175.969 175.669 0.300 RESID 68 (F): CA 59.112 59.112 57.337 1.775 RESID 68 (F): CB 40.100 40.100 39.668 0.432 RESID 68 (F): H 8.087 8.087 8.049 0.038 RESID 69 (L): N 119.594 119.594 121.992 -2.398 RESID 69 (L): HA 4.476 4.476 4.340 0.136 RESID 69 (L): C 177.425 177.425 178.260 -0.835 RESID 69 (L): CA 55.805 55.805 57.181 -1.376 RESID 69 (L): CB 41.399 41.399 41.176 0.223 RESID 69 (L): H 7.823 7.823 7.372 0.451 RESID 70 (L): N 119.723 119.723 117.451 2.272 RESID 70 (L): HA 4.341 4.341 4.306 0.035 RESID 70 (L): C 177.443 177.443 178.436 -0.993 RESID 70 (L): CA 55.288 55.288 57.160 -1.872 RESID 70 (L): CB 42.205 42.205 42.727 -0.522 RESID 70 (L): H 7.905 7.905 8.192 -0.287 RESID 71 (E): N 120.533 120.533 114.231 6.302 RESID 71 (E): HA 4.200 4.200 4.200 -0.000 RESID 71 (E): C 176.250 176.250 176.431 -0.181 RESID 71 (E): CA 56.609 56.609 58.506 -1.897 RESID 71 (E): CB 30.475 30.475 28.178 2.297 RESID 71 (E): H 8.244 8.244 8.610 -0.366 RESID 72 (H): N 119.783 119.783 121.744 -1.961 RESID 72 (H): HA 4.623 4.623 4.499 0.124 RESID 72 (H): C 174.645 174.645 174.825 -0.180 RESID 72 (H): CA 55.737 55.737 56.546 -0.809 RESID 72 (H): CB 29.901 29.901 28.544 1.357 RESID 72 (H): H 8.403 8.403 7.866 0.537 RESID 73 (H): N 120.199 120.199 121.103 -0.904 RESID 73 (H): HA 4.625 4.625 4.633 -0.008 RESID 73 (H): C 174.552 174.552 173.459 1.093 RESID 73 (H): CA 55.754 55.754 55.275 0.479 RESID 73 (H): CB 29.976 29.976 29.566 0.410 RESID 73 (H): H 8.539 8.539 8.096 0.443 RESID 74 (H): N 120.457 120.457 120.140 0.317 RESID 74 (H): HA 4.655 4.655 4.345 0.310 RESID 74 (H): C 174.638 174.638 172.894 1.744 RESID 74 (H): CA 55.771 55.771 55.642 0.129 RESID 74 (H): CB 29.916 29.916 31.360 -1.444 RESID 74 (H): H 8.681 8.681 7.501 1.180 RESID 75 (H): N 120.782 120.782 126.196 -5.414 RESID 75 (H): HA 4.671 4.671 4.517 0.154 RESID 75 (H): C 174.525 174.525 174.434 0.091 RESID 75 (H): CA 55.758 55.758 55.616 0.142 RESID 75 (H): CB 29.934 29.934 30.449 -0.515 RESID 75 (H): H 8.755 8.755 8.440 0.315 RESID 76 (H): N 120.737 120.737 124.498 -3.761 RESID 76 (H): HA 4.666 4.666 4.188 0.478 RESID 76 (H): C 173.873 173.873 174.216 -0.343 RESID 76 (H): CA 55.921 55.921 56.440 -0.519 RESID 76 (H): CB 29.848 29.848 29.377 0.471 RESID 76 (H): H 8.693 8.693 8.311 0.382 N HA C CA CB H RESID 3 (K): 5.083 0.306 0.290 -0.563 3.295 0.362 RESID 4 (H): 1.791 0.216 0.895 -1.073 -0.364 0.143 RESID 5 (G): 4.453 ----- 0.314 0.719 ----- 0.945 RESID 6 (K): -4.053 -0.344 0.115 1.855 -1.210 -0.089 RESID 7 (Y): -2.675 0.053 -0.224 -0.710 1.860 -0.315 RESID 8 (V): -3.156 -0.072 -0.396 0.492 0.226 0.081 RESID 9 (Y): 1.821 -0.132 -1.004 0.622 -0.834 0.227 RESID 10 (I): -0.329 0.163 0.051 0.664 0.434 0.652 RESID 11 (D): -1.873 -0.152 -0.411 -1.290 1.123 -0.117 RESID 12 (L): 2.117 0.056 -1.189 0.217 -1.841 0.204 RESID 13 (N): 0.342 0.107 0.058 0.095 -0.116 1.442 RESID 14 (N): -0.611 0.002 0.813 -0.598 0.214 -0.075 RESID 15 (G): 4.191 ----- -0.022 0.123 ----- 0.567 RESID 16 (K): -1.872 0.037 1.092 -0.318 -0.133 0.215 RESID 17 (Y): -1.304 0.729 1.355 -1.165 -0.682 -0.602 RESID 18 (V): -0.302 0.517 -0.209 -0.542 0.549 0.410 RESID 19 (K): 0.431 -0.465 0.319 1.739 0.248 -0.108 RESID 20 (V): 2.283 0.520 -0.351 1.147 0.217 0.360 RESID 21 (R): -2.636 0.221 -0.409 -0.065 2.491 0.465 RESID 22 (I): -2.885 0.361 1.091 0.728 1.902 -0.381 RESID 23 (L): -0.839 -0.003 0.440 0.524 2.053 -0.177 RESID 24 (K): -3.937 0.242 0.809 0.274 0.935 0.252 RESID 25 (S): -5.441 -0.503 1.189 0.334 0.176 -0.318 RESID 26 (R): -4.422 -0.018 -0.109 -0.714 0.320 0.304 RESID 27 (D): 0.389 0.196 -1.607 -1.911 0.999 -0.179 RESID 28 (D): 0.039 0.110 -0.053 -1.539 -0.082 -0.330 RESID 29 (N): 2.980 0.067 1.197 -0.112 -1.075 0.696 RESID 30 (S): 1.452 -0.062 1.541 0.344 1.403 0.031 RESID 31 (V): -2.480 0.082 0.836 0.442 0.403 0.032 RESID 32 (E): -3.891 -0.298 0.396 1.524 1.606 -0.013 RESID 33 (K): -4.770 0.279 -0.760 -0.011 1.374 -0.426 RESID 34 (Y): 1.378 -0.142 -1.156 0.004 -0.161 0.381 RESID 35 (V): 3.131 0.373 -0.002 -0.533 0.652 0.956 RESID 36 (L): 2.517 -0.188 1.191 1.050 -0.178 0.489 RESID 37 (T): -1.533 0.770 -0.705 0.146 1.754 -0.051 RESID 38 (S): -7.468 -0.115 0.735 0.976 0.559 0.337 RESID 39 (H): 0.069 0.326 -1.654 -0.252 -0.129 1.065 RESID 40 (V): 4.909 0.180 0.349 -0.006 0.539 -0.074 RESID 41 (S): 0.221 -0.029 0.389 -0.342 -0.468 0.141 RESID 42 (K): 2.362 0.589 -0.943 0.055 -0.174 0.362 RESID 43 (N): -2.783 0.347 -1.049 -1.283 1.849 -0.001 RESID 44 (R): 1.437 -0.723 -0.268 0.053 0.227 0.259 RESID 45 (P): ----- -0.061 0.158 -0.166 -0.350 ----- RESID 46 (K): -0.040 -0.071 -0.152 -0.185 0.311 0.108 RESID 47 (N): -0.534 -0.148 -0.383 0.648 -1.439 0.580 RESID 48 (A): -3.420 0.058 -0.401 -0.053 1.350 -0.076 RESID 49 (I): 1.899 -0.209 -0.522 1.380 -0.094 0.424 RESID 50 (V): 4.462 -0.332 1.148 1.005 0.482 0.094 RESID 51 (I): -0.662 0.259 0.129 -0.807 0.698 0.390 RESID 52 (K): -3.606 0.119 0.153 -0.076 -0.275 -0.033 RESID 53 (M): -2.947 -0.137 -0.774 -1.454 1.069 0.390 RESID 54 (D): -4.876 -0.063 -0.931 0.162 0.037 -0.292 RESID 55 (N): -1.927 0.305 -0.382 -0.680 -0.095 0.240 RESID 56 (L): -2.163 -0.026 -0.594 1.047 0.813 -0.155 RESID 57 (P): ----- 0.104 0.866 0.052 0.331 ----- RESID 58 (I): 5.538 0.010 -0.884 0.428 0.453 0.480 RESID 59 (E): -0.825 0.159 0.350 0.376 -0.053 0.609 RESID 60 (V): -1.771 0.217 -0.140 -1.158 0.316 -0.253 RESID 61 (K): 1.649 -0.081 0.784 1.212 0.402 -0.059 RESID 62 (D): -0.925 0.152 0.373 0.226 -0.030 0.668 RESID 63 (K): 0.329 -0.031 -0.354 1.178 0.817 -0.083 RESID 64 (L): -0.607 0.693 0.218 0.278 1.076 -0.036 RESID 65 (T): 0.458 0.131 0.091 -0.789 0.505 0.063 RESID 66 (R): -0.981 -0.051 -0.696 0.159 0.181 0.428 RESID 67 (F): -3.925 0.335 0.554 -1.516 -1.059 0.177 RESID 68 (F): 1.143 -0.206 0.300 1.775 0.432 0.038 RESID 69 (L): -2.398 0.136 -0.835 -1.376 0.223 0.451 RESID 70 (L): 2.272 0.035 -0.993 -1.872 -0.522 -0.287 RESID 71 (E): 6.302 -0.000 -0.181 -1.897 2.297 -0.366 RESID 72 (H): -1.961 0.124 -0.180 -0.809 1.357 0.537 RESID 73 (H): -0.904 -0.008 1.093 0.479 0.410 0.443 RESID 74 (H): 0.317 0.310 1.744 0.129 -1.444 1.180 RESID 75 (H): -5.414 0.154 0.091 0.142 -0.515 0.315 RESID 76 (H): -3.761 0.478 -0.343 -0.519 0.471 0.382 DATA CS_STAT_INFO N RMS: 2.932 ppm Count: 72 Average Difference: 0.488 +/- 2.912 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 77 Average Difference: -0.081 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.752 ppm Count: 75 Average Difference: -0.042 +/- 0.756 ppm DATA CS_STAT_INFO CA RMS: 0.891 ppm Count: 75 Average Difference: 0.036 +/- 0.896 ppm DATA CS_STAT_INFO CB RMS: 1.019 ppm Count: 73 Average Difference: -0.397 +/- 0.945 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 72 Average Difference: -0.201 +/- 0.394 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.435 4.435 4.319 0.116 RESID 2 (L): C 176.773 176.773 175.784 0.989 RESID 2 (L): CA 55.299 55.299 55.350 -0.051 RESID 2 (L): CB 42.529 42.529 41.242 1.287 RESID 3 (K): N 123.220 123.220 126.339 -3.119 RESID 3 (K): HA 4.325 4.325 4.298 0.027 RESID 3 (K): C 176.224 176.224 177.190 -0.966 RESID 3 (K): CA 56.344 56.344 57.533 -1.189 RESID 3 (K): CB 33.335 33.335 32.885 0.450 RESID 3 (K): H 8.520 8.520 8.615 -0.095 RESID 4 (H): N 119.727 119.727 115.340 4.387 RESID 4 (H): HA 4.721 4.721 4.705 0.016 RESID 4 (H): C 175.318 175.318 173.898 1.420 RESID 4 (H): CA 55.941 55.941 55.290 0.651 RESID 4 (H): CB 30.636 30.636 32.515 -1.879 RESID 4 (H): H 8.486 8.486 8.210 0.276 RESID 5 (G): N 110.318 110.318 107.095 3.223 RESID 5 (G): C 172.966 172.966 171.775 1.191 RESID 5 (G): CA 45.146 45.146 45.512 -0.366 RESID 5 (G): H 8.602 8.602 7.762 0.840 RESID 6 (K): N 120.808 120.808 118.536 2.272 RESID 6 (K): HA 4.438 4.438 4.827 -0.389 RESID 6 (K): C 175.168 175.168 174.585 0.583 RESID 6 (K): CA 56.179 56.179 54.539 1.640 RESID 6 (K): CB 34.277 34.277 36.087 -1.810 RESID 6 (K): H 8.275 8.275 8.611 -0.336 RESID 7 (Y): N 118.666 118.666 120.675 -2.009 RESID 7 (Y): HA 5.513 5.513 5.333 0.180 RESID 7 (Y): C 176.004 176.004 175.754 0.250 RESID 7 (Y): CA 56.971 56.971 58.164 -1.194 RESID 7 (Y): CB 41.032 41.032 39.186 1.846 RESID 7 (Y): H 8.351 8.351 8.978 -0.627 RESID 8 (V): N 115.920 115.920 118.776 -2.856 RESID 8 (V): HA 4.860 4.860 4.683 0.177 RESID 8 (V): C 173.220 173.220 173.452 -0.232 RESID 8 (V): CA 59.694 59.694 59.722 -0.028 RESID 8 (V): CB 35.246 35.246 35.027 0.219 RESID 8 (V): H 9.057 9.057 9.082 -0.025 RESID 9 (Y): N 118.786 118.786 117.433 1.353 RESID 9 (Y): HA 5.515 5.515 5.619 -0.104 RESID 9 (Y): C 175.072 175.072 175.728 -0.656 RESID 9 (Y): CA 56.576 56.576 55.990 0.586 RESID 9 (Y): CB 41.532 41.532 42.632 -1.100 RESID 9 (Y): H 9.117 9.117 9.070 0.047 RESID 10 (I): N 121.376 121.376 121.725 -0.349 RESID 10 (I): HA 4.887 4.887 4.817 0.070 RESID 10 (I): C 176.044 176.044 176.030 0.014 RESID 10 (I): CA 58.948 58.948 58.323 0.625 RESID 10 (I): CB 38.537 38.537 38.024 0.513 RESID 10 (I): H 9.514 9.514 8.898 0.616 RESID 11 (D): N 126.501 126.501 127.890 -1.389 RESID 11 (D): HA 4.390 4.390 4.471 -0.081 RESID 11 (D): C 175.850 175.850 176.453 -0.603 RESID 11 (D): CA 53.377 53.377 53.959 -0.582 RESID 11 (D): CB 41.808 41.808 40.705 1.103 RESID 11 (D): H 8.676 8.676 8.777 -0.101 RESID 12 (L): N 127.505 127.505 124.211 3.294 RESID 12 (L): HA 4.319 4.319 4.158 0.161 RESID 12 (L): C 176.132 176.132 177.498 -1.366 RESID 12 (L): CA 55.439 55.439 55.429 0.010 RESID 12 (L): CB 40.312 40.312 41.766 -1.454 RESID 12 (L): H 7.692 7.692 7.585 0.107 RESID 13 (N): N 114.351 114.351 113.983 0.368 RESID 13 (N): HA 4.391 4.391 4.258 0.133 RESID 13 (N): C 174.440 174.440 174.782 -0.342 RESID 13 (N): CA 54.482 54.482 54.782 -0.300 RESID 13 (N): CB 37.861 37.861 37.885 -0.023 RESID 13 (N): H 9.187 9.187 8.009 1.178 RESID 14 (N): N 115.057 115.057 116.451 -1.394 RESID 14 (N): HA 4.779 4.779 4.693 0.086 RESID 14 (N): C 176.213 176.213 175.120 1.093 RESID 14 (N): CA 52.149 52.149 52.562 -0.413 RESID 14 (N): CB 38.727 38.727 37.989 0.738 RESID 14 (N): H 7.737 7.737 7.993 -0.256 RESID 15 (G): N 110.453 110.453 105.869 4.584 RESID 15 (G): C 172.968 172.968 173.459 -0.491 RESID 15 (G): CA 45.136 45.136 45.047 0.089 RESID 15 (G): H 8.744 8.744 8.021 0.723 RESID 16 (K): N 116.557 116.557 119.022 -2.465 RESID 16 (K): HA 4.992 4.992 4.554 0.438 RESID 16 (K): C 175.214 175.214 173.990 1.224 RESID 16 (K): CA 54.653 54.653 55.158 -0.505 RESID 16 (K): CB 35.359 35.359 35.396 -0.037 RESID 16 (K): H 7.559 7.559 7.573 -0.014 RESID 17 (Y): N 117.020 117.020 117.703 -0.683 RESID 17 (Y): HA 5.551 5.551 4.918 0.633 RESID 17 (Y): C 175.491 175.491 174.623 0.868 RESID 17 (Y): CA 56.255 56.255 56.940 -0.685 RESID 17 (Y): CB 42.270 42.270 42.899 -0.629 RESID 17 (Y): H 8.577 8.577 8.133 0.444 RESID 18 (V): N 121.032 121.032 120.933 0.099 RESID 18 (V): HA 5.027 5.027 4.382 0.645 RESID 18 (V): C 174.046 174.046 173.988 0.058 RESID 18 (V): CA 59.711 59.711 60.344 -0.633 RESID 18 (V): CB 35.076 35.076 33.964 1.112 RESID 18 (V): H 8.829 8.829 8.398 0.431 RESID 19 (K): N 130.251 130.251 129.293 0.958 RESID 19 (K): HA 4.055 4.055 4.384 -0.329 RESID 19 (K): C 175.628 175.628 175.190 0.438 RESID 19 (K): CA 56.975 56.975 55.589 1.386 RESID 19 (K): CB 33.380 33.380 32.989 0.391 RESID 19 (K): H 8.388 8.388 7.965 0.423 RESID 20 (V): N 127.530 127.530 125.308 2.222 RESID 20 (V): HA 4.946 4.946 4.376 0.570 RESID 20 (V): C 173.581 173.581 173.872 -0.291 RESID 20 (V): CA 60.483 60.483 59.510 0.973 RESID 20 (V): CB 35.665 35.665 36.399 -0.734 RESID 20 (V): H 9.428 9.428 9.039 0.389 RESID 21 (R): N 125.804 125.804 127.493 -1.689 RESID 21 (R): HA 4.716 4.716 4.847 -0.131 RESID 21 (R): C 174.905 174.905 175.084 -0.179 RESID 21 (R): CA 54.864 54.864 54.773 0.091 RESID 21 (R): CB 32.881 32.881 31.300 1.581 RESID 21 (R): H 9.084 9.084 8.544 0.540 RESID 22 (I): N 124.167 124.167 127.319 -3.152 RESID 22 (I): HA 4.624 4.624 4.407 0.217 RESID 22 (I): C 175.887 175.887 174.910 0.977 RESID 22 (I): CA 59.717 59.717 58.934 0.783 RESID 22 (I): CB 38.699 38.699 36.746 1.953 RESID 22 (I): H 8.554 8.554 9.041 -0.487 RESID 23 (L): N 128.981 128.981 130.644 -1.663 RESID 23 (L): HA 4.663 4.663 4.503 0.160 RESID 23 (L): C 176.174 176.174 175.910 0.264 RESID 23 (L): CA 53.897 53.897 54.035 -0.138 RESID 23 (L): CB 43.556 43.556 41.597 1.959 RESID 23 (L): H 8.835 8.835 8.943 -0.108 RESID 24 (K): N 122.797 122.797 126.123 -3.326 RESID 24 (K): HA 4.568 4.568 4.322 0.246 RESID 24 (K): C 176.407 176.407 175.959 0.448 RESID 24 (K): CA 55.808 55.808 55.517 0.291 RESID 24 (K): CB 34.082 34.082 32.340 1.742 RESID 24 (K): H 8.566 8.566 8.633 -0.067 RESID 25 (S): N 118.453 118.453 124.521 -6.068 RESID 25 (S): HA 4.477 4.477 4.849 -0.372 RESID 25 (S): C 175.038 175.038 174.281 0.757 RESID 25 (S): CA 58.146 58.146 57.320 0.826 RESID 25 (S): CB 63.977 63.977 62.694 1.283 RESID 25 (S): H 8.668 8.668 8.989 -0.321 RESID 26 (R): N 123.008 123.008 125.352 -2.344 RESID 26 (R): HA 4.284 4.284 4.139 0.144 RESID 26 (R): C 176.640 176.640 177.512 -0.872 RESID 26 (R): CA 57.171 57.171 59.742 -2.571 RESID 26 (R): CB 30.748 30.748 30.344 0.404 RESID 26 (R): H 8.667 8.667 7.727 0.940 RESID 27 (D): N 118.281 118.281 118.693 -0.412 RESID 27 (D): HA 4.598 4.598 4.371 0.227 RESID 27 (D): C 176.028 176.028 176.986 -0.958 RESID 27 (D): CA 54.657 54.657 57.403 -2.746 RESID 27 (D): CB 41.416 41.416 40.219 1.197 RESID 27 (D): H 8.246 8.246 8.354 -0.108 RESID 28 (D): N 118.646 118.646 117.451 1.195 RESID 28 (D): HA 4.563 4.563 4.537 0.026 RESID 28 (D): C 176.165 176.165 175.891 0.274 RESID 28 (D): CA 54.822 54.822 54.944 -0.122 RESID 28 (D): CB 41.150 41.150 41.837 -0.686 RESID 28 (D): H 8.034 8.034 7.947 0.087 RESID 29 (N): N 117.519 117.519 117.223 0.296 RESID 29 (N): HA 4.734 4.734 4.657 0.077 RESID 29 (N): C 175.116 175.116 174.059 1.057 RESID 29 (N): CA 53.951 53.951 53.953 -0.002 RESID 29 (N): CB 38.779 38.779 38.539 0.240 RESID 29 (N): H 8.473 8.473 7.871 0.602 RESID 30 (S): N 114.910 114.910 113.050 1.860 RESID 30 (S): HA 4.493 4.493 3.966 0.527 RESID 30 (S): C 174.235 174.235 173.627 0.608 RESID 30 (S): CA 58.669 58.669 60.258 -1.589 RESID 30 (S): CB 64.403 64.403 62.016 2.387 RESID 30 (S): H 8.206 8.206 8.489 -0.283 RESID 31 (V): N 121.640 121.640 120.052 1.588 RESID 31 (V): HA 4.090 4.090 4.225 -0.135 RESID 31 (V): C 175.873 175.873 174.560 1.313 RESID 31 (V): CA 62.939 62.939 60.661 2.278 RESID 31 (V): CB 32.878 32.878 34.452 -1.574 RESID 31 (V): H 8.242 8.242 7.459 0.783 RESID 32 (E): N 125.144 125.144 125.452 -0.308 RESID 32 (E): HA 4.417 4.417 4.622 -0.205 RESID 32 (E): C 175.532 175.532 175.469 0.063 RESID 32 (E): CA 56.886 56.886 55.376 1.510 RESID 32 (E): CB 31.059 31.059 29.722 1.337 RESID 32 (E): H 8.679 8.679 8.632 0.047 RESID 33 (K): N 120.222 120.222 126.458 -6.236 RESID 33 (K): HA 4.574 4.574 4.267 0.307 RESID 33 (K): C 174.194 174.194 175.470 -1.276 RESID 33 (K): CA 55.324 55.324 55.355 -0.031 RESID 33 (K): CB 35.258 35.258 33.161 2.097 RESID 33 (K): H 8.229 8.229 8.690 -0.461 RESID 34 (Y): N 121.014 121.014 124.430 -3.416 RESID 34 (Y): HA 4.910 4.910 4.522 0.388 RESID 34 (Y): C 175.667 175.667 176.619 -0.952 RESID 34 (Y): CA 56.984 56.984 58.234 -1.250 RESID 34 (Y): CB 40.036 40.036 38.338 1.698 RESID 34 (Y): H 8.552 8.552 8.147 0.405 RESID 35 (V): N 124.624 124.624 123.112 1.512 RESID 35 (V): HA 4.301 4.301 3.930 0.371 RESID 35 (V): C 175.490 175.490 176.303 -0.813 RESID 35 (V): CA 61.869 61.869 63.026 -1.157 RESID 35 (V): CB 33.510 33.510 33.173 0.337 RESID 35 (V): H 9.337 9.337 8.085 1.252 RESID 36 (L): N 127.814 127.814 123.183 4.631 RESID 36 (L): HA 4.326 4.326 4.376 -0.050 RESID 36 (L): C 177.355 177.355 177.030 0.325 RESID 36 (L): CA 56.612 56.612 54.783 1.829 RESID 36 (L): CB 41.899 41.899 40.787 1.112 RESID 36 (L): H 8.845 8.845 8.282 0.563 RESID 37 (T): N 112.016 112.016 111.323 0.693 RESID 37 (T): HA 4.904 4.904 4.337 0.567 RESID 37 (T): C 173.228 173.228 174.342 -1.114 RESID 37 (T): CA 61.023 61.023 61.794 -0.771 RESID 37 (T): CB 70.829 70.829 69.817 1.012 RESID 37 (T): H 7.374 7.374 7.723 -0.349 RESID 38 (S): N 111.049 111.049 119.024 -7.975 RESID 38 (S): HA 4.635 4.635 4.538 0.097 RESID 38 (S): C 174.606 174.606 173.209 1.397 RESID 38 (S): CA 57.957 57.957 56.992 0.966 RESID 38 (S): CB 63.849 63.849 63.794 0.055 RESID 38 (S): H 8.387 8.387 8.328 0.059 RESID 39 (H): N 122.230 122.230 123.002 -0.772 RESID 39 (H): HA 4.768 4.768 3.903 0.865 RESID 39 (H): C 173.143 173.143 174.547 -1.404 RESID 39 (H): CA 56.328 56.328 57.344 -1.016 RESID 39 (H): CB 29.938 29.938 30.404 -0.466 RESID 39 (H): H 8.424 8.424 7.323 1.101 RESID 40 (V): N 126.582 126.582 121.364 5.218 RESID 40 (V): HA 4.915 4.915 4.188 0.727 RESID 40 (V): C 175.763 175.763 175.531 0.232 RESID 40 (V): CA 60.612 60.612 61.175 -0.563 RESID 40 (V): CB 34.085 34.085 32.806 1.279 RESID 40 (V): H 8.364 8.364 8.108 0.256 RESID 41 (S): N 121.067 121.067 119.823 1.244 RESID 41 (S): HA 4.947 4.947 4.913 0.034 RESID 41 (S): C 174.505 174.505 174.459 0.046 RESID 41 (S): CA 57.001 57.001 56.981 0.020 RESID 41 (S): CB 65.504 65.504 64.545 0.959 RESID 41 (S): H 9.297 9.297 9.117 0.180 RESID 42 (K): N 123.812 123.812 123.591 0.221 RESID 42 (K): HA 4.905 4.905 4.281 0.624 RESID 42 (K): C 175.037 175.037 175.690 -0.653 RESID 42 (K): CA 56.600 56.600 57.494 -0.894 RESID 42 (K): CB 32.827 32.827 32.386 0.441 RESID 42 (K): H 8.962 8.962 8.886 0.076 RESID 43 (N): N 115.779 115.779 118.109 -2.330 RESID 43 (N): HA 4.906 4.906 5.012 -0.106 RESID 43 (N): C 173.479 173.479 174.533 -1.054 RESID 43 (N): CA 51.840 51.840 52.038 -0.198 RESID 43 (N): CB 40.763 40.763 41.778 -1.014 RESID 43 (N): H 8.053 8.053 8.040 0.013 RESID 44 (R): N 124.471 124.471 122.410 2.061 RESID 44 (R): HA 3.217 3.217 4.386 -1.169 RESID 44 (R): C 173.869 173.869 174.056 -0.187 RESID 44 (R): CA 54.034 54.034 54.255 -0.221 RESID 44 (R): CB 29.917 29.917 29.869 0.048 RESID 44 (R): H 8.565 8.565 8.428 0.137 RESID 45 (P): HA 4.123 4.123 4.249 -0.126 RESID 45 (P): C 176.434 176.434 176.010 0.424 RESID 45 (P): CA 62.292 62.292 62.308 -0.016 RESID 45 (P): CB 32.110 32.110 31.747 0.363 RESID 46 (K): N 122.529 122.529 123.334 -0.805 RESID 46 (K): HA 4.110 4.110 4.098 0.012 RESID 46 (K): C 176.931 176.931 177.175 -0.244 RESID 46 (K): CA 57.000 57.000 57.282 -0.282 RESID 46 (K): CB 33.095 33.095 32.842 0.254 RESID 46 (K): H 8.470 8.470 8.403 0.067 RESID 47 (N): N 117.122 117.122 119.166 -2.044 RESID 47 (N): HA 4.589 4.589 4.759 -0.170 RESID 47 (N): C 174.011 174.011 173.602 0.409 RESID 47 (N): CA 53.493 53.493 52.894 0.599 RESID 47 (N): CB 37.868 37.868 38.154 -0.285 RESID 47 (N): H 8.745 8.745 8.298 0.447 RESID 48 (A): N 119.908 119.908 125.569 -5.661 RESID 48 (A): HA 4.609 4.609 4.545 0.064 RESID 48 (A): C 176.506 176.506 175.579 0.927 RESID 48 (A): CA 51.136 51.136 51.483 -0.347 RESID 48 (A): CB 22.389 22.389 21.752 0.637 RESID 48 (A): H 7.394 7.394 7.846 -0.452 RESID 49 (I): N 123.192 123.192 122.611 0.581 RESID 49 (I): HA 4.140 4.140 4.385 -0.245 RESID 49 (I): C 174.731 174.731 175.262 -0.531 RESID 49 (I): CA 61.597 61.597 60.244 1.353 RESID 49 (I): CB 38.166 38.166 37.259 0.907 RESID 49 (I): H 8.878 8.878 8.823 0.055 RESID 50 (V): N 127.552 127.552 124.487 3.065 RESID 50 (V): HA 5.289 5.289 5.411 -0.122 RESID 50 (V): C 176.411 176.411 175.491 0.920 RESID 50 (V): CA 60.499 60.499 59.685 0.814 RESID 50 (V): CB 33.890 33.890 32.714 1.176 RESID 50 (V): H 8.371 8.371 8.329 0.042 RESID 51 (I): N 126.906 126.906 128.081 -1.175 RESID 51 (I): HA 4.691 4.691 4.414 0.277 RESID 51 (I): C 175.322 175.322 175.151 0.171 RESID 51 (I): CA 59.439 59.439 60.263 -0.824 RESID 51 (I): CB 41.189 41.189 40.087 1.102 RESID 51 (I): H 9.314 9.314 9.204 0.110 RESID 52 (K): N 123.523 123.523 127.618 -4.095 RESID 52 (K): HA 4.686 4.686 4.604 0.082 RESID 52 (K): C 178.237 178.237 178.049 0.188 RESID 52 (K): CA 56.120 56.120 55.963 0.157 RESID 52 (K): CB 33.392 33.392 33.761 -0.369 RESID 52 (K): H 8.737 8.737 8.786 -0.049 RESID 53 (M): N 119.701 119.701 122.079 -2.378 RESID 53 (M): HA 3.908 3.908 4.016 -0.108 RESID 53 (M): C 177.401 177.401 178.239 -0.838 RESID 53 (M): CA 58.725 58.725 60.145 -1.420 RESID 53 (M): CB 33.383 33.383 32.263 1.120 RESID 53 (M): H 8.799 8.799 8.360 0.439 RESID 54 (D): N 113.357 113.357 118.290 -4.933 RESID 54 (D): HA 4.288 4.288 4.332 -0.044 RESID 54 (D): C 176.649 176.649 177.380 -0.731 RESID 54 (D): CA 56.682 56.682 56.777 -0.095 RESID 54 (D): CB 40.670 40.670 40.710 -0.040 RESID 54 (D): H 8.262 8.262 8.617 -0.355 RESID 55 (N): N 114.935 114.935 116.234 -1.299 RESID 55 (N): HA 5.001 5.001 4.730 0.271 RESID 55 (N): C 175.032 175.032 175.207 -0.175 RESID 55 (N): CA 52.897 52.897 53.601 -0.704 RESID 55 (N): CB 39.184 39.184 39.587 -0.403 RESID 55 (N): H 7.971 7.971 7.833 0.138 RESID 56 (L): N 120.385 120.385 122.412 -2.027 RESID 56 (L): HA 4.488 4.488 4.583 -0.095 RESID 56 (L): C 174.131 174.131 174.559 -0.428 RESID 56 (L): CA 52.912 52.912 51.292 1.620 RESID 56 (L): CB 41.958 41.958 41.659 0.299 RESID 56 (L): H 7.331 7.331 7.606 -0.275 RESID 57 (P): HA 4.617 4.617 4.504 0.113 RESID 57 (P): C 178.627 178.627 177.756 0.871 RESID 57 (P): CA 62.751 62.751 62.666 0.084 RESID 57 (P): CB 32.718 32.718 32.375 0.343 RESID 58 (I): N 125.295 125.295 120.232 5.063 RESID 58 (I): HA 3.783 3.783 3.767 0.016 RESID 58 (I): C 176.776 176.776 177.423 -0.647 RESID 58 (I): CA 64.583 64.583 64.391 0.192 RESID 58 (I): CB 37.959 37.959 37.377 0.583 RESID 58 (I): H 8.882 8.882 8.370 0.512 RESID 59 (E): N 118.869 118.869 120.165 -1.296 RESID 59 (E): HA 4.254 4.254 4.090 0.164 RESID 59 (E): C 179.370 179.370 178.822 0.548 RESID 59 (E): CA 59.757 59.757 59.318 0.439 RESID 59 (E): CB 29.053 29.053 28.563 0.490 RESID 59 (E): H 9.348 9.348 8.947 0.401 RESID 60 (V): N 118.990 118.990 121.723 -2.733 RESID 60 (V): HA 3.772 3.772 3.595 0.177 RESID 60 (V): C 177.451 177.451 177.677 -0.226 RESID 60 (V): CA 65.331 65.331 66.264 -0.933 RESID 60 (V): CB 31.869 31.869 31.628 0.241 RESID 60 (V): H 7.290 7.290 7.471 -0.181 RESID 61 (K): N 120.824 120.824 119.760 1.064 RESID 61 (K): HA 3.782 3.782 3.901 -0.119 RESID 61 (K): C 179.444 179.444 178.843 0.601 RESID 61 (K): CA 61.060 61.060 60.034 1.026 RESID 61 (K): CB 32.196 32.196 31.953 0.243 RESID 61 (K): H 8.043 8.043 8.094 -0.051 RESID 62 (D): N 119.231 119.231 120.194 -0.963 RESID 62 (D): HA 4.427 4.427 4.364 0.063 RESID 62 (D): C 178.420 178.420 177.949 0.471 RESID 62 (D): CA 57.851 57.851 57.543 0.308 RESID 62 (D): CB 40.780 40.780 40.661 0.119 RESID 62 (D): H 8.766 8.766 8.399 0.367 RESID 63 (K): N 119.623 119.623 119.679 -0.056 RESID 63 (K): HA 4.025 4.025 4.003 0.022 RESID 63 (K): C 178.866 178.866 179.260 -0.394 RESID 63 (K): CA 59.667 59.667 59.436 0.231 RESID 63 (K): CB 32.929 32.929 32.514 0.415 RESID 63 (K): H 7.391 7.391 7.538 -0.147 RESID 64 (L): N 118.806 118.806 119.790 -0.984 RESID 64 (L): HA 4.216 4.216 3.876 0.340 RESID 64 (L): C 178.793 178.793 178.367 0.426 RESID 64 (L): CA 58.011 58.011 58.013 -0.001 RESID 64 (L): CB 42.251 42.251 41.445 0.806 RESID 64 (L): H 8.357 8.357 8.255 0.102 RESID 65 (T): N 115.102 115.102 114.707 0.395 RESID 65 (T): HA 3.920 3.920 3.668 0.252 RESID 65 (T): C 176.410 176.410 176.854 -0.444 RESID 65 (T): CA 66.705 66.705 66.340 0.366 RESID 65 (T): CB 68.876 68.876 68.245 0.631 RESID 65 (T): H 8.343 8.343 8.178 0.165 RESID 66 (R): N 119.405 119.405 120.495 -1.090 RESID 66 (R): HA 4.067 4.067 4.040 0.026 RESID 66 (R): C 177.988 177.988 177.914 0.074 RESID 66 (R): CA 58.961 58.961 59.000 -0.039 RESID 66 (R): CB 30.302 30.302 29.806 0.496 RESID 66 (R): H 7.832 7.832 8.191 -0.359 RESID 67 (F): N 117.304 117.304 119.431 -2.127 RESID 67 (F): HA 4.323 4.323 4.236 0.087 RESID 67 (F): C 177.141 177.141 176.063 1.078 RESID 67 (F): CA 59.989 59.989 60.758 -0.769 RESID 67 (F): CB 39.269 39.269 40.231 -0.962 RESID 67 (F): H 8.190 8.190 7.523 0.667 RESID 68 (F): N 114.297 114.297 111.607 2.690 RESID 68 (F): HA 4.696 4.696 4.747 -0.051 RESID 68 (F): C 175.969 175.969 174.655 1.314 RESID 68 (F): CA 59.112 59.112 57.034 2.078 RESID 68 (F): CB 40.100 40.100 39.831 0.269 RESID 68 (F): H 8.087 8.087 7.369 0.718 RESID 69 (L): N 119.594 119.594 120.035 -0.441 RESID 69 (L): HA 4.476 4.476 4.620 -0.144 RESID 69 (L): C 177.425 177.425 177.216 0.209 RESID 69 (L): CA 55.805 55.805 54.847 0.958 RESID 69 (L): CB 41.399 41.399 44.379 -2.980 RESID 69 (L): H 7.823 7.823 7.437 0.386 RESID 70 (L): N 119.723 119.723 116.705 3.018 RESID 70 (L): HA 4.341 4.341 3.672 0.669 RESID 70 (L): C 177.443 177.443 177.471 -0.028 RESID 70 (L): CA 55.288 55.288 57.551 -2.263 RESID 70 (L): CB 42.205 42.205 40.828 1.377 RESID 70 (L): H 7.905 7.905 8.469 -0.564 RESID 71 (E): N 120.533 120.533 115.394 5.139 RESID 71 (E): HA 4.200 4.200 4.401 -0.201 RESID 71 (E): C 176.250 176.250 175.693 0.557 RESID 71 (E): CA 56.609 56.609 56.399 0.210 RESID 71 (E): CB 30.475 30.475 31.768 -1.293 RESID 71 (E): H 8.244 8.244 8.175 0.069 RESID 72 (H): N 119.783 119.783 120.930 -1.147 RESID 72 (H): HA 4.623 4.623 4.811 -0.188 RESID 72 (H): C 174.645 174.645 174.145 0.500 RESID 72 (H): CA 55.737 55.737 55.351 0.386 RESID 72 (H): CB 29.901 29.901 31.068 -1.167 RESID 72 (H): H 8.403 8.403 8.104 0.299 RESID 73 (H): N 120.199 120.199 123.535 -3.336 RESID 73 (H): HA 4.625 4.625 4.844 -0.219 RESID 73 (H): C 174.552 174.552 173.147 1.405 RESID 73 (H): CA 55.754 55.754 54.167 1.587 RESID 73 (H): CB 29.976 29.976 31.728 -1.752 RESID 73 (H): H 8.539 8.539 7.991 0.548 RESID 74 (H): N 120.457 120.457 118.386 2.071 RESID 74 (H): HA 4.655 4.655 4.792 -0.137 RESID 74 (H): C 174.638 174.638 174.105 0.533 RESID 74 (H): CA 55.771 55.771 55.069 0.702 RESID 74 (H): CB 29.916 29.916 31.218 -1.302 RESID 74 (H): H 8.681 8.681 8.129 0.552 RESID 75 (H): N 120.782 120.782 120.766 0.016 RESID 75 (H): HA 4.671 4.671 4.531 0.140 RESID 75 (H): C 174.525 174.525 174.599 -0.074 RESID 75 (H): CA 55.758 55.758 57.183 -1.425 RESID 75 (H): CB 29.934 29.934 30.308 -0.374 RESID 75 (H): H 8.755 8.755 8.600 0.155 RESID 76 (H): N 120.737 120.737 121.632 -0.895 RESID 76 (H): HA 4.666 4.666 4.315 0.351 RESID 76 (H): C 173.873 173.873 173.364 0.509 RESID 76 (H): CA 55.921 55.921 54.969 0.952 RESID 76 (H): CB 29.848 29.848 30.630 -0.782 RESID 76 (H): H 8.693 8.693 8.106 0.587 N HA C CA CB H RESID 3 (K): -3.119 0.027 -0.966 -1.189 0.450 -0.095 RESID 4 (H): 4.387 0.016 1.420 0.651 -1.879 0.276 RESID 5 (G): 3.223 ----- 1.191 -0.366 ----- 0.840 RESID 6 (K): 2.272 -0.389 0.583 1.640 -1.810 -0.336 RESID 7 (Y): -2.009 0.180 0.250 -1.194 1.846 -0.627 RESID 8 (V): -2.856 0.177 -0.232 -0.028 0.219 -0.025 RESID 9 (Y): 1.353 -0.104 -0.656 0.586 -1.100 0.047 RESID 10 (I): -0.349 0.070 0.014 0.625 0.513 0.616 RESID 11 (D): -1.389 -0.081 -0.603 -0.582 1.103 -0.101 RESID 12 (L): 3.294 0.161 -1.366 0.010 -1.454 0.107 RESID 13 (N): 0.368 0.133 -0.342 -0.300 -0.023 1.178 RESID 14 (N): -1.394 0.086 1.093 -0.413 0.738 -0.256 RESID 15 (G): 4.584 ----- -0.491 0.089 ----- 0.723 RESID 16 (K): -2.465 0.438 1.224 -0.505 -0.037 -0.014 RESID 17 (Y): -0.683 0.633 0.868 -0.685 -0.629 0.444 RESID 18 (V): 0.099 0.645 0.058 -0.633 1.112 0.431 RESID 19 (K): 0.958 -0.329 0.438 1.386 0.391 0.423 RESID 20 (V): 2.222 0.570 -0.291 0.973 -0.734 0.389 RESID 21 (R): -1.689 -0.131 -0.179 0.091 1.581 0.540 RESID 22 (I): -3.152 0.217 0.977 0.783 1.953 -0.487 RESID 23 (L): -1.663 0.160 0.264 -0.138 1.959 -0.108 RESID 24 (K): -3.326 0.246 0.448 0.291 1.742 -0.067 RESID 25 (S): -6.068 -0.372 0.757 0.826 1.283 -0.321 RESID 26 (R): -2.344 0.144 -0.872 -2.571 0.404 0.940 RESID 27 (D): -0.412 0.227 -0.958 -2.746 1.197 -0.108 RESID 28 (D): 1.195 0.026 0.274 -0.122 -0.686 0.087 RESID 29 (N): 0.296 0.077 1.057 -0.002 0.240 0.602 RESID 30 (S): 1.860 0.527 0.608 -1.589 2.387 -0.283 RESID 31 (V): 1.588 -0.135 1.313 2.278 -1.574 0.783 RESID 32 (E): -0.308 -0.205 0.063 1.510 1.337 0.047 RESID 33 (K): -6.236 0.307 -1.276 -0.031 2.097 -0.461 RESID 34 (Y): -3.416 0.388 -0.952 -1.250 1.698 0.405 RESID 35 (V): 1.512 0.371 -0.813 -1.157 0.337 1.252 RESID 36 (L): 4.631 -0.050 0.325 1.829 1.112 0.563 RESID 37 (T): 0.693 0.567 -1.114 -0.771 1.012 -0.349 RESID 38 (S): -7.975 0.097 1.397 0.966 0.055 0.059 RESID 39 (H): -0.772 0.865 -1.404 -1.016 -0.466 1.101 RESID 40 (V): 5.218 0.727 0.232 -0.563 1.279 0.256 RESID 41 (S): 1.244 0.034 0.046 0.020 0.959 0.180 RESID 42 (K): 0.221 0.624 -0.653 -0.894 0.441 0.076 RESID 43 (N): -2.330 -0.106 -1.054 -0.198 -1.014 0.013 RESID 44 (R): 2.061 -1.169 -0.187 -0.221 0.048 0.137 RESID 45 (P): ----- -0.126 0.424 -0.016 0.363 ----- RESID 46 (K): -0.805 0.012 -0.244 -0.282 0.254 0.067 RESID 47 (N): -2.044 -0.170 0.409 0.599 -0.285 0.447 RESID 48 (A): -5.661 0.064 0.927 -0.347 0.637 -0.452 RESID 49 (I): 0.581 -0.245 -0.531 1.353 0.907 0.055 RESID 50 (V): 3.065 -0.122 0.920 0.814 1.176 0.042 RESID 51 (I): -1.175 0.277 0.171 -0.824 1.102 0.110 RESID 52 (K): -4.095 0.082 0.188 0.157 -0.369 -0.049 RESID 53 (M): -2.378 -0.108 -0.838 -1.420 1.120 0.439 RESID 54 (D): -4.933 -0.044 -0.731 -0.095 -0.040 -0.355 RESID 55 (N): -1.299 0.271 -0.175 -0.704 -0.403 0.138 RESID 56 (L): -2.027 -0.095 -0.428 1.620 0.299 -0.275 RESID 57 (P): ----- 0.113 0.871 0.084 0.343 ----- RESID 58 (I): 5.063 0.016 -0.647 0.192 0.583 0.512 RESID 59 (E): -1.296 0.164 0.548 0.439 0.490 0.401 RESID 60 (V): -2.733 0.177 -0.226 -0.933 0.241 -0.181 RESID 61 (K): 1.064 -0.119 0.601 1.026 0.243 -0.051 RESID 62 (D): -0.963 0.063 0.471 0.308 0.119 0.367 RESID 63 (K): -0.056 0.022 -0.394 0.231 0.415 -0.147 RESID 64 (L): -0.984 0.340 0.426 -0.001 0.806 0.102 RESID 65 (T): 0.395 0.252 -0.444 0.366 0.631 0.165 RESID 66 (R): -1.090 0.026 0.074 -0.039 0.496 -0.359 RESID 67 (F): -2.127 0.087 1.078 -0.769 -0.962 0.667 RESID 68 (F): 2.690 -0.051 1.314 2.078 0.269 0.718 RESID 69 (L): -0.441 -0.144 0.209 0.958 -2.980 0.386 RESID 70 (L): 3.018 0.669 -0.028 -2.263 1.377 -0.564 RESID 71 (E): 5.139 -0.201 0.557 0.210 -1.293 0.069 RESID 72 (H): -1.147 -0.188 0.500 0.386 -1.167 0.299 RESID 73 (H): -3.336 -0.219 1.405 1.587 -1.752 0.548 RESID 74 (H): 2.071 -0.137 0.533 0.702 -1.302 0.552 RESID 75 (H): 0.016 0.140 -0.074 -1.425 -0.374 0.155 RESID 76 (H): -0.895 0.351 0.509 0.952 -0.782 0.587 DATA CS_STAT_INFO N RMS: 2.803 ppm Count: 72 Average Difference: 0.376 +/- 2.797 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 77 Average Difference: -0.091 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 0.748 ppm Count: 75 Average Difference: -0.118 +/- 0.744 ppm DATA CS_STAT_INFO CA RMS: 1.003 ppm Count: 75 Average Difference: -0.004 +/- 1.010 ppm DATA CS_STAT_INFO CB RMS: 1.103 ppm Count: 73 Average Difference: -0.268 +/- 1.077 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 72 Average Difference: -0.184 +/- 0.418 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.435 4.435 4.586 -0.151 RESID 2 (L): C 176.773 176.773 175.590 1.183 RESID 2 (L): CA 55.299 55.299 54.579 0.720 RESID 2 (L): CB 42.529 42.529 42.625 -0.096 RESID 3 (K): N 123.220 123.220 124.147 -0.927 RESID 3 (K): HA 4.325 4.325 4.576 -0.251 RESID 3 (K): C 176.224 176.224 175.269 0.955 RESID 3 (K): CA 56.344 56.344 54.866 1.478 RESID 3 (K): CB 33.335 33.335 33.802 -0.467 RESID 3 (K): H 8.520 8.520 8.510 0.010 RESID 4 (H): N 119.727 119.727 119.505 0.222 RESID 4 (H): HA 4.721 4.721 4.216 0.505 RESID 4 (H): C 175.318 175.318 173.740 1.578 RESID 4 (H): CA 55.941 55.941 56.153 -0.212 RESID 4 (H): CB 30.636 30.636 30.320 0.316 RESID 4 (H): H 8.486 8.486 8.905 -0.419 RESID 5 (G): N 110.318 110.318 111.067 -0.749 RESID 5 (G): C 172.966 172.966 172.914 0.052 RESID 5 (G): CA 45.146 45.146 44.407 0.739 RESID 5 (G): H 8.602 8.602 8.111 0.491 RESID 6 (K): N 120.808 120.808 121.973 -1.165 RESID 6 (K): HA 4.438 4.438 4.593 -0.155 RESID 6 (K): C 175.168 175.168 174.849 0.319 RESID 6 (K): CA 56.179 56.179 54.562 1.617 RESID 6 (K): CB 34.277 34.277 35.603 -1.327 RESID 6 (K): H 8.275 8.275 8.285 -0.010 RESID 7 (Y): N 118.666 118.666 120.378 -1.712 RESID 7 (Y): HA 5.513 5.513 5.235 0.278 RESID 7 (Y): C 176.004 176.004 176.246 -0.242 RESID 7 (Y): CA 56.971 56.971 57.433 -0.462 RESID 7 (Y): CB 41.032 41.032 39.180 1.852 RESID 7 (Y): H 8.351 8.351 8.434 -0.083 RESID 8 (V): N 115.920 115.920 118.140 -2.220 RESID 8 (V): HA 4.860 4.860 4.963 -0.103 RESID 8 (V): C 173.220 173.220 173.711 -0.491 RESID 8 (V): CA 59.694 59.694 59.022 0.673 RESID 8 (V): CB 35.246 35.246 35.278 -0.032 RESID 8 (V): H 9.057 9.057 8.879 0.178 RESID 9 (Y): N 118.786 118.786 116.935 1.851 RESID 9 (Y): HA 5.515 5.515 5.800 -0.285 RESID 9 (Y): C 175.072 175.072 175.866 -0.794 RESID 9 (Y): CA 56.576 56.576 55.779 0.797 RESID 9 (Y): CB 41.532 41.532 42.479 -0.947 RESID 9 (Y): H 9.117 9.117 8.495 0.622 RESID 10 (I): N 121.376 121.376 121.498 -0.122 RESID 10 (I): HA 4.887 4.887 4.778 0.109 RESID 10 (I): C 176.044 176.044 176.001 0.043 RESID 10 (I): CA 58.948 58.948 58.232 0.716 RESID 10 (I): CB 38.537 38.537 38.563 -0.026 RESID 10 (I): H 9.514 9.514 8.548 0.966 RESID 11 (D): N 126.501 126.501 127.270 -0.769 RESID 11 (D): HA 4.390 4.390 4.432 -0.042 RESID 11 (D): C 175.850 175.850 176.548 -0.698 RESID 11 (D): CA 53.377 53.377 53.811 -0.434 RESID 11 (D): CB 41.808 41.808 40.552 1.256 RESID 11 (D): H 8.676 8.676 8.924 -0.248 RESID 12 (L): N 127.505 127.505 124.970 2.535 RESID 12 (L): HA 4.319 4.319 4.185 0.134 RESID 12 (L): C 176.132 176.132 177.651 -1.519 RESID 12 (L): CA 55.439 55.439 55.474 -0.035 RESID 12 (L): CB 40.312 40.312 42.047 -1.735 RESID 12 (L): H 7.692 7.692 7.708 -0.016 RESID 13 (N): N 114.351 114.351 115.242 -0.891 RESID 13 (N): HA 4.391 4.391 4.321 0.070 RESID 13 (N): C 174.440 174.440 174.749 -0.309 RESID 13 (N): CA 54.482 54.482 55.217 -0.735 RESID 13 (N): CB 37.861 37.861 36.992 0.869 RESID 13 (N): H 9.187 9.187 8.191 0.996 RESID 14 (N): N 115.057 115.057 117.946 -2.889 RESID 14 (N): HA 4.779 4.779 4.737 0.042 RESID 14 (N): C 176.213 176.213 176.073 0.140 RESID 14 (N): CA 52.149 52.149 53.318 -1.169 RESID 14 (N): CB 38.727 38.727 38.414 0.313 RESID 14 (N): H 7.737 7.737 7.853 -0.116 RESID 15 (G): N 110.453 110.453 105.245 5.208 RESID 15 (G): C 172.968 172.968 172.870 0.098 RESID 15 (G): CA 45.136 45.136 44.875 0.261 RESID 15 (G): H 8.744 8.744 8.373 0.371 RESID 16 (K): N 116.557 116.557 117.660 -1.103 RESID 16 (K): HA 4.992 4.992 4.886 0.106 RESID 16 (K): C 175.214 175.214 174.080 1.134 RESID 16 (K): CA 54.653 54.653 54.786 -0.133 RESID 16 (K): CB 35.359 35.359 35.326 0.033 RESID 16 (K): H 7.559 7.559 7.265 0.294 RESID 17 (Y): N 117.020 117.020 117.428 -0.408 RESID 17 (Y): HA 5.551 5.551 4.872 0.679 RESID 17 (Y): C 175.491 175.491 174.320 1.171 RESID 17 (Y): CA 56.255 56.255 57.063 -0.808 RESID 17 (Y): CB 42.270 42.270 42.950 -0.680 RESID 17 (Y): H 8.577 8.577 9.098 -0.521 RESID 18 (V): N 121.032 121.032 121.164 -0.132 RESID 18 (V): HA 5.027 5.027 4.453 0.574 RESID 18 (V): C 174.046 174.046 174.332 -0.286 RESID 18 (V): CA 59.711 59.711 60.335 -0.624 RESID 18 (V): CB 35.076 35.076 34.109 0.967 RESID 18 (V): H 8.829 8.829 8.368 0.461 RESID 19 (K): N 130.251 130.251 130.509 -0.258 RESID 19 (K): HA 4.055 4.055 4.320 -0.265 RESID 19 (K): C 175.628 175.628 175.255 0.373 RESID 19 (K): CA 56.975 56.975 55.470 1.505 RESID 19 (K): CB 33.380 33.380 32.489 0.891 RESID 19 (K): H 8.388 8.388 8.424 -0.036 RESID 20 (V): N 127.530 127.530 125.471 2.059 RESID 20 (V): HA 4.946 4.946 4.417 0.529 RESID 20 (V): C 173.581 173.581 173.803 -0.222 RESID 20 (V): CA 60.483 60.483 59.448 1.035 RESID 20 (V): CB 35.665 35.665 35.399 0.266 RESID 20 (V): H 9.428 9.428 8.948 0.480 RESID 21 (R): N 125.804 125.804 128.991 -3.187 RESID 21 (R): HA 4.716 4.716 4.751 -0.035 RESID 21 (R): C 174.905 174.905 175.451 -0.546 RESID 21 (R): CA 54.864 54.864 54.681 0.183 RESID 21 (R): CB 32.881 32.881 30.399 2.482 RESID 21 (R): H 9.084 9.084 8.628 0.456 RESID 22 (I): N 124.167 124.167 127.205 -3.038 RESID 22 (I): HA 4.624 4.624 4.075 0.549 RESID 22 (I): C 175.887 175.887 174.882 1.005 RESID 22 (I): CA 59.717 59.717 59.140 0.577 RESID 22 (I): CB 38.699 38.699 36.338 2.361 RESID 22 (I): H 8.554 8.554 8.933 -0.379 RESID 23 (L): N 128.981 128.981 130.162 -1.181 RESID 23 (L): HA 4.663 4.663 4.509 0.154 RESID 23 (L): C 176.174 176.174 175.984 0.190 RESID 23 (L): CA 53.897 53.897 54.247 -0.350 RESID 23 (L): CB 43.556 43.556 41.372 2.184 RESID 23 (L): H 8.835 8.835 9.142 -0.307 RESID 24 (K): N 122.797 122.797 125.494 -2.697 RESID 24 (K): HA 4.568 4.568 5.348 -0.780 RESID 24 (K): C 176.407 176.407 175.724 0.683 RESID 24 (K): CA 55.808 55.808 54.784 1.024 RESID 24 (K): CB 34.082 34.082 33.813 0.269 RESID 24 (K): H 8.566 8.566 9.147 -0.581 RESID 25 (S): N 118.453 118.453 119.665 -1.212 RESID 25 (S): HA 4.477 4.477 4.883 -0.406 RESID 25 (S): C 175.038 175.038 174.898 0.140 RESID 25 (S): CA 58.146 58.146 56.041 2.105 RESID 25 (S): CB 63.977 63.977 64.168 -0.191 RESID 25 (S): H 8.668 8.668 8.952 -0.284 RESID 26 (R): N 123.008 123.008 128.970 -5.962 RESID 26 (R): HA 4.284 4.284 4.475 -0.191 RESID 26 (R): C 176.640 176.640 176.976 -0.336 RESID 26 (R): CA 57.171 57.171 57.434 -0.262 RESID 26 (R): CB 30.748 30.748 30.100 0.648 RESID 26 (R): H 8.667 8.667 8.839 -0.172 RESID 27 (D): N 118.281 118.281 120.157 -1.876 RESID 27 (D): HA 4.598 4.598 4.340 0.258 RESID 27 (D): C 176.028 176.028 177.028 -1.000 RESID 27 (D): CA 54.657 54.657 57.230 -2.573 RESID 27 (D): CB 41.416 41.416 40.615 0.801 RESID 27 (D): H 8.246 8.246 7.916 0.330 RESID 28 (D): N 118.646 118.646 116.430 2.216 RESID 28 (D): HA 4.563 4.563 4.576 -0.013 RESID 28 (D): C 176.165 176.165 176.667 -0.502 RESID 28 (D): CA 54.822 54.822 55.449 -0.627 RESID 28 (D): CB 41.150 41.150 41.873 -0.723 RESID 28 (D): H 8.034 8.034 8.155 -0.121 RESID 29 (N): N 117.519 117.519 114.610 2.909 RESID 29 (N): HA 4.734 4.734 4.790 -0.056 RESID 29 (N): C 175.116 175.116 173.888 1.228 RESID 29 (N): CA 53.951 53.951 53.971 -0.020 RESID 29 (N): CB 38.779 38.779 40.072 -1.293 RESID 29 (N): H 8.473 8.473 8.000 0.473 RESID 30 (S): N 114.910 114.910 116.337 -1.427 RESID 30 (S): HA 4.493 4.493 4.803 -0.310 RESID 30 (S): C 174.235 174.235 172.846 1.389 RESID 30 (S): CA 58.669 58.669 58.593 0.076 RESID 30 (S): CB 64.403 64.403 63.810 0.593 RESID 30 (S): H 8.206 8.206 8.323 -0.117 RESID 31 (V): N 121.640 121.640 125.122 -3.482 RESID 31 (V): HA 4.090 4.090 4.113 -0.023 RESID 31 (V): C 175.873 175.873 174.457 1.416 RESID 31 (V): CA 62.939 62.939 62.192 0.747 RESID 31 (V): CB 32.878 32.878 32.374 0.504 RESID 31 (V): H 8.242 8.242 8.825 -0.583 RESID 32 (E): N 125.144 125.144 128.998 -3.854 RESID 32 (E): HA 4.417 4.417 4.683 -0.266 RESID 32 (E): C 175.532 175.532 175.281 0.251 RESID 32 (E): CA 56.886 56.886 55.243 1.643 RESID 32 (E): CB 31.059 31.059 29.704 1.355 RESID 32 (E): H 8.679 8.679 8.752 -0.073 RESID 33 (K): N 120.222 120.222 125.723 -5.501 RESID 33 (K): HA 4.574 4.574 4.548 0.026 RESID 33 (K): C 174.194 174.194 175.057 -0.863 RESID 33 (K): CA 55.324 55.324 53.969 1.355 RESID 33 (K): CB 35.258 35.258 33.845 1.413 RESID 33 (K): H 8.229 8.229 8.778 -0.549 RESID 34 (Y): N 121.014 121.014 124.259 -3.245 RESID 34 (Y): HA 4.910 4.910 4.443 0.467 RESID 34 (Y): C 175.667 175.667 176.659 -0.992 RESID 34 (Y): CA 56.984 56.984 58.694 -1.710 RESID 34 (Y): CB 40.036 40.036 38.834 1.202 RESID 34 (Y): H 8.552 8.552 8.587 -0.035 RESID 35 (V): N 124.624 124.624 121.852 2.772 RESID 35 (V): HA 4.301 4.301 3.902 0.399 RESID 35 (V): C 175.490 175.490 177.010 -1.520 RESID 35 (V): CA 61.869 61.869 63.037 -1.168 RESID 35 (V): CB 33.510 33.510 32.934 0.576 RESID 35 (V): H 9.337 9.337 8.251 1.086 RESID 36 (L): N 127.814 127.814 122.101 5.713 RESID 36 (L): HA 4.326 4.326 4.319 0.007 RESID 36 (L): C 177.355 177.355 177.001 0.354 RESID 36 (L): CA 56.612 56.612 55.327 1.285 RESID 36 (L): CB 41.899 41.899 40.930 0.969 RESID 36 (L): H 8.845 8.845 8.443 0.402 RESID 37 (T): N 112.016 112.016 112.584 -0.568 RESID 37 (T): HA 4.904 4.904 4.306 0.598 RESID 37 (T): C 173.228 173.228 174.423 -1.195 RESID 37 (T): CA 61.023 61.023 61.632 -0.609 RESID 37 (T): CB 70.829 70.829 69.876 0.953 RESID 37 (T): H 7.374 7.374 7.594 -0.220 RESID 38 (S): N 111.049 111.049 119.218 -8.169 RESID 38 (S): HA 4.635 4.635 4.644 -0.009 RESID 38 (S): C 174.606 174.606 173.304 1.302 RESID 38 (S): CA 57.957 57.957 56.738 1.219 RESID 38 (S): CB 63.849 63.849 63.589 0.260 RESID 38 (S): H 8.387 8.387 8.063 0.324 RESID 39 (H): N 122.230 122.230 121.832 0.398 RESID 39 (H): HA 4.768 4.768 4.214 0.554 RESID 39 (H): C 173.143 173.143 174.791 -1.648 RESID 39 (H): CA 56.328 56.328 58.102 -1.774 RESID 39 (H): CB 29.938 29.938 30.572 -0.634 RESID 39 (H): H 8.424 8.424 7.446 0.978 RESID 40 (V): N 126.582 126.582 120.019 6.563 RESID 40 (V): HA 4.915 4.915 4.858 0.057 RESID 40 (V): C 175.763 175.763 175.474 0.289 RESID 40 (V): CA 60.612 60.612 59.867 0.744 RESID 40 (V): CB 34.085 34.085 34.373 -0.288 RESID 40 (V): H 8.364 8.364 8.338 0.026 RESID 41 (S): N 121.067 121.067 118.695 2.372 RESID 41 (S): HA 4.947 4.947 4.912 0.035 RESID 41 (S): C 174.505 174.505 174.756 -0.251 RESID 41 (S): CA 57.001 57.001 56.979 0.022 RESID 41 (S): CB 65.504 65.504 65.441 0.063 RESID 41 (S): H 9.297 9.297 9.071 0.226 RESID 42 (K): N 123.812 123.812 123.155 0.657 RESID 42 (K): HA 4.905 4.905 4.356 0.549 RESID 42 (K): C 175.037 175.037 175.174 -0.137 RESID 42 (K): CA 56.600 56.600 56.731 -0.131 RESID 42 (K): CB 32.827 32.827 32.421 0.406 RESID 42 (K): H 8.962 8.962 8.672 0.290 RESID 43 (N): N 115.779 115.779 118.005 -2.226 RESID 43 (N): HA 4.906 4.906 4.826 0.080 RESID 43 (N): C 173.479 173.479 174.694 -1.215 RESID 43 (N): CA 51.840 51.840 52.432 -0.592 RESID 43 (N): CB 40.763 40.763 41.076 -0.313 RESID 43 (N): H 8.053 8.053 7.850 0.203 RESID 44 (R): N 124.471 124.471 122.399 2.072 RESID 44 (R): HA 3.217 3.217 4.344 -1.127 RESID 44 (R): C 173.869 173.869 174.337 -0.468 RESID 44 (R): CA 54.034 54.034 54.820 -0.786 RESID 44 (R): CB 29.917 29.917 29.578 0.339 RESID 44 (R): H 8.565 8.565 8.456 0.109 RESID 45 (P): HA 4.123 4.123 4.235 -0.112 RESID 45 (P): C 176.434 176.434 176.441 -0.007 RESID 45 (P): CA 62.292 62.292 62.155 0.137 RESID 45 (P): CB 32.110 32.110 32.209 -0.099 RESID 46 (K): N 122.529 122.529 120.859 1.670 RESID 46 (K): HA 4.110 4.110 4.107 0.003 RESID 46 (K): C 176.931 176.931 176.648 0.283 RESID 46 (K): CA 57.000 57.000 57.117 -0.117 RESID 46 (K): CB 33.095 33.095 32.833 0.262 RESID 46 (K): H 8.470 8.470 8.366 0.104 RESID 47 (N): N 117.122 117.122 119.153 -2.031 RESID 47 (N): HA 4.589 4.589 4.835 -0.246 RESID 47 (N): C 174.011 174.011 173.603 0.408 RESID 47 (N): CA 53.493 53.493 52.613 0.880 RESID 47 (N): CB 37.868 37.868 38.269 -0.401 RESID 47 (N): H 8.745 8.745 8.124 0.621 RESID 48 (A): N 119.908 119.908 125.700 -5.792 RESID 48 (A): HA 4.609 4.609 4.593 0.016 RESID 48 (A): C 176.506 176.506 175.524 0.982 RESID 48 (A): CA 51.136 51.136 51.611 -0.475 RESID 48 (A): CB 22.389 22.389 21.008 1.381 RESID 48 (A): H 7.394 7.394 8.165 -0.771 RESID 49 (I): N 123.192 123.192 122.827 0.365 RESID 49 (I): HA 4.140 4.140 4.383 -0.243 RESID 49 (I): C 174.731 174.731 175.303 -0.572 RESID 49 (I): CA 61.597 61.597 60.211 1.386 RESID 49 (I): CB 38.166 38.166 37.353 0.813 RESID 49 (I): H 8.878 8.878 8.722 0.156 RESID 50 (V): N 127.552 127.552 124.784 2.768 RESID 50 (V): HA 5.289 5.289 5.464 -0.175 RESID 50 (V): C 176.411 176.411 175.525 0.886 RESID 50 (V): CA 60.499 60.499 60.247 0.252 RESID 50 (V): CB 33.890 33.890 33.036 0.854 RESID 50 (V): H 8.371 8.371 8.324 0.047 RESID 51 (I): N 126.906 126.906 128.131 -1.225 RESID 51 (I): HA 4.691 4.691 4.427 0.264 RESID 51 (I): C 175.322 175.322 175.290 0.032 RESID 51 (I): CA 59.439 59.439 60.295 -0.856 RESID 51 (I): CB 41.189 41.189 40.372 0.817 RESID 51 (I): H 9.314 9.314 9.201 0.113 RESID 52 (K): N 123.523 123.523 127.236 -3.713 RESID 52 (K): HA 4.686 4.686 4.380 0.306 RESID 52 (K): C 178.237 178.237 177.869 0.368 RESID 52 (K): CA 56.120 56.120 56.559 -0.439 RESID 52 (K): CB 33.392 33.392 33.389 0.003 RESID 52 (K): H 8.737 8.737 8.812 -0.075 RESID 53 (M): N 119.701 119.701 124.444 -4.743 RESID 53 (M): HA 3.908 3.908 4.069 -0.161 RESID 53 (M): C 177.401 177.401 178.242 -0.841 RESID 53 (M): CA 58.725 58.725 59.818 -1.093 RESID 53 (M): CB 33.383 33.383 32.285 1.099 RESID 53 (M): H 8.799 8.799 8.609 0.190 RESID 54 (D): N 113.357 113.357 117.644 -4.287 RESID 54 (D): HA 4.288 4.288 4.351 -0.063 RESID 54 (D): C 176.649 176.649 176.862 -0.213 RESID 54 (D): CA 56.682 56.682 56.434 0.248 RESID 54 (D): CB 40.670 40.670 40.823 -0.153 RESID 54 (D): H 8.262 8.262 8.462 -0.200 RESID 55 (N): N 114.935 114.935 116.086 -1.151 RESID 55 (N): HA 5.001 5.001 4.706 0.295 RESID 55 (N): C 175.032 175.032 175.296 -0.264 RESID 55 (N): CA 52.897 52.897 53.381 -0.484 RESID 55 (N): CB 39.184 39.184 39.315 -0.131 RESID 55 (N): H 7.971 7.971 7.807 0.164 RESID 56 (L): N 120.385 120.385 122.525 -2.140 RESID 56 (L): HA 4.488 4.488 4.548 -0.060 RESID 56 (L): C 174.131 174.131 174.636 -0.505 RESID 56 (L): CA 52.912 52.912 51.687 1.225 RESID 56 (L): CB 41.958 41.958 41.716 0.242 RESID 56 (L): H 7.331 7.331 7.486 -0.155 RESID 57 (P): HA 4.617 4.617 4.604 0.013 RESID 57 (P): C 178.627 178.627 177.693 0.934 RESID 57 (P): CA 62.751 62.751 62.284 0.467 RESID 57 (P): CB 32.718 32.718 32.596 0.122 RESID 58 (I): N 125.295 125.295 119.520 5.775 RESID 58 (I): HA 3.783 3.783 3.804 -0.021 RESID 58 (I): C 176.776 176.776 177.822 -1.046 RESID 58 (I): CA 64.583 64.583 64.102 0.481 RESID 58 (I): CB 37.959 37.959 37.589 0.370 RESID 58 (I): H 8.882 8.882 8.381 0.501 RESID 59 (E): N 118.869 118.869 120.069 -1.200 RESID 59 (E): HA 4.254 4.254 3.962 0.292 RESID 59 (E): C 179.370 179.370 178.408 0.962 RESID 59 (E): CA 59.757 59.757 60.059 -0.302 RESID 59 (E): CB 29.053 29.053 29.467 -0.414 RESID 59 (E): H 9.348 9.348 8.735 0.613 RESID 60 (V): N 118.990 118.990 119.207 -0.217 RESID 60 (V): HA 3.772 3.772 3.626 0.146 RESID 60 (V): C 177.451 177.451 178.198 -0.747 RESID 60 (V): CA 65.331 65.331 66.389 -1.058 RESID 60 (V): CB 31.869 31.869 31.573 0.296 RESID 60 (V): H 7.290 7.290 7.524 -0.234 RESID 61 (K): N 120.824 120.824 119.918 0.906 RESID 61 (K): HA 3.782 3.782 3.839 -0.057 RESID 61 (K): C 179.444 179.444 178.860 0.584 RESID 61 (K): CA 61.060 61.060 60.095 0.965 RESID 61 (K): CB 32.196 32.196 31.953 0.243 RESID 61 (K): H 8.043 8.043 7.696 0.347 RESID 62 (D): N 119.231 119.231 120.029 -0.798 RESID 62 (D): HA 4.427 4.427 4.258 0.169 RESID 62 (D): C 178.420 178.420 178.114 0.306 RESID 62 (D): CA 57.851 57.851 57.372 0.479 RESID 62 (D): CB 40.780 40.780 40.819 -0.039 RESID 62 (D): H 8.766 8.766 8.446 0.320 RESID 63 (K): N 119.623 119.623 119.807 -0.184 RESID 63 (K): HA 4.025 4.025 3.978 0.047 RESID 63 (K): C 178.866 178.866 179.277 -0.411 RESID 63 (K): CA 59.667 59.667 59.452 0.215 RESID 63 (K): CB 32.929 32.929 32.517 0.412 RESID 63 (K): H 7.391 7.391 7.616 -0.225 RESID 64 (L): N 118.806 118.806 119.434 -0.628 RESID 64 (L): HA 4.216 4.216 3.841 0.375 RESID 64 (L): C 178.793 178.793 178.370 0.423 RESID 64 (L): CA 58.011 58.011 57.831 0.180 RESID 64 (L): CB 42.251 42.251 41.236 1.015 RESID 64 (L): H 8.357 8.357 8.591 -0.234 RESID 65 (T): N 115.102 115.102 115.059 0.043 RESID 65 (T): HA 3.920 3.920 3.724 0.196 RESID 65 (T): C 176.410 176.410 176.814 -0.404 RESID 65 (T): CA 66.705 66.705 66.318 0.387 RESID 65 (T): CB 68.876 68.876 67.985 0.891 RESID 65 (T): H 8.343 8.343 8.030 0.313 RESID 66 (R): N 119.405 119.405 119.875 -0.470 RESID 66 (R): HA 4.067 4.067 4.020 0.047 RESID 66 (R): C 177.988 177.988 177.608 0.380 RESID 66 (R): CA 58.961 58.961 58.635 0.326 RESID 66 (R): CB 30.302 30.302 29.980 0.322 RESID 66 (R): H 7.832 7.832 7.918 -0.086 RESID 67 (F): N 117.304 117.304 119.194 -1.890 RESID 67 (F): HA 4.323 4.323 4.355 -0.032 RESID 67 (F): C 177.141 177.141 176.102 1.039 RESID 67 (F): CA 59.989 59.989 60.574 -0.585 RESID 67 (F): CB 39.269 39.269 40.308 -1.039 RESID 67 (F): H 8.190 8.190 7.604 0.586 RESID 68 (F): N 114.297 114.297 113.538 0.759 RESID 68 (F): HA 4.696 4.696 4.771 -0.075 RESID 68 (F): C 175.969 175.969 175.938 0.031 RESID 68 (F): CA 59.112 59.112 58.291 0.821 RESID 68 (F): CB 40.100 40.100 39.484 0.616 RESID 68 (F): H 8.087 8.087 7.812 0.275 RESID 69 (L): N 119.594 119.594 120.363 -0.769 RESID 69 (L): HA 4.476 4.476 4.336 0.140 RESID 69 (L): C 177.425 177.425 176.683 0.742 RESID 69 (L): CA 55.805 55.805 55.678 0.127 RESID 69 (L): CB 41.399 41.399 43.139 -1.740 RESID 69 (L): H 7.823 7.823 7.064 0.759 RESID 70 (L): N 119.723 119.723 115.243 4.480 RESID 70 (L): HA 4.341 4.341 3.845 0.496 RESID 70 (L): C 177.443 177.443 176.149 1.294 RESID 70 (L): CA 55.288 55.288 55.139 0.149 RESID 70 (L): CB 42.205 42.205 39.583 2.622 RESID 70 (L): H 7.905 7.905 7.473 0.432 RESID 71 (E): N 120.533 120.533 118.919 1.614 RESID 71 (E): HA 4.200 4.200 4.500 -0.300 RESID 71 (E): C 176.250 176.250 177.940 -1.690 RESID 71 (E): CA 56.609 56.609 55.642 0.966 RESID 71 (E): CB 30.475 30.475 30.788 -0.313 RESID 71 (E): H 8.244 8.244 8.009 0.235 RESID 72 (H): N 119.783 119.783 121.081 -1.298 RESID 72 (H): HA 4.623 4.623 4.599 0.024 RESID 72 (H): C 174.645 174.645 176.348 -1.703 RESID 72 (H): CA 55.737 55.737 58.556 -2.819 RESID 72 (H): CB 29.901 29.901 30.299 -0.398 RESID 72 (H): H 8.403 8.403 9.102 -0.699 RESID 73 (H): N 120.199 120.199 116.662 3.537 RESID 73 (H): HA 4.625 4.625 4.341 0.284 RESID 73 (H): C 174.552 174.552 175.458 -0.906 RESID 73 (H): CA 55.754 55.754 59.000 -3.246 RESID 73 (H): CB 29.976 29.976 30.295 -0.319 RESID 73 (H): H 8.539 8.539 8.307 0.232 RESID 74 (H): N 120.457 120.457 118.226 2.231 RESID 74 (H): HA 4.655 4.655 4.520 0.135 RESID 74 (H): C 174.638 174.638 176.910 -2.272 RESID 74 (H): CA 55.771 55.771 58.894 -3.123 RESID 74 (H): CB 29.916 29.916 31.415 -1.498 RESID 74 (H): H 8.681 8.681 7.760 0.921 RESID 75 (H): N 120.782 120.782 118.092 2.690 RESID 75 (H): HA 4.671 4.671 4.366 0.305 RESID 75 (H): C 174.525 174.525 176.119 -1.594 RESID 75 (H): CA 55.758 55.758 56.725 -0.967 RESID 75 (H): CB 29.934 29.934 29.099 0.835 RESID 75 (H): H 8.755 8.755 8.087 0.668 RESID 76 (H): N 120.737 120.737 117.864 2.873 RESID 76 (H): HA 4.666 4.666 4.394 0.272 RESID 76 (H): C 173.873 173.873 174.544 -0.671 RESID 76 (H): CA 55.921 55.921 57.045 -1.124 RESID 76 (H): CB 29.848 29.848 30.441 -0.593 RESID 76 (H): H 8.693 8.693 8.545 0.148 N HA C CA CB H RESID 3 (K): -0.927 -0.251 0.955 1.478 -0.467 0.010 RESID 4 (H): 0.222 0.505 1.578 -0.212 0.316 -0.419 RESID 5 (G): -0.749 ----- 0.052 0.739 ----- 0.491 RESID 6 (K): -1.165 -0.155 0.319 1.617 -1.327 -0.010 RESID 7 (Y): -1.712 0.278 -0.242 -0.462 1.852 -0.083 RESID 8 (V): -2.220 -0.103 -0.491 0.673 -0.032 0.178 RESID 9 (Y): 1.851 -0.285 -0.794 0.797 -0.947 0.622 RESID 10 (I): -0.122 0.109 0.043 0.716 -0.026 0.966 RESID 11 (D): -0.769 -0.042 -0.698 -0.434 1.256 -0.248 RESID 12 (L): 2.535 0.134 -1.519 -0.035 -1.735 -0.016 RESID 13 (N): -0.891 0.070 -0.309 -0.735 0.869 0.996 RESID 14 (N): -2.889 0.042 0.140 -1.169 0.313 -0.116 RESID 15 (G): 5.208 ----- 0.098 0.261 ----- 0.371 RESID 16 (K): -1.103 0.106 1.134 -0.133 0.033 0.294 RESID 17 (Y): -0.408 0.679 1.171 -0.808 -0.680 -0.521 RESID 18 (V): -0.132 0.574 -0.286 -0.624 0.967 0.461 RESID 19 (K): -0.258 -0.265 0.373 1.505 0.891 -0.036 RESID 20 (V): 2.059 0.529 -0.222 1.035 0.266 0.480 RESID 21 (R): -3.187 -0.035 -0.546 0.183 2.482 0.456 RESID 22 (I): -3.038 0.549 1.005 0.577 2.361 -0.379 RESID 23 (L): -1.181 0.154 0.190 -0.350 2.184 -0.307 RESID 24 (K): -2.697 -0.780 0.683 1.024 0.269 -0.581 RESID 25 (S): -1.212 -0.406 0.140 2.105 -0.191 -0.284 RESID 26 (R): -5.962 -0.191 -0.336 -0.262 0.648 -0.172 RESID 27 (D): -1.876 0.258 -1.000 -2.573 0.801 0.330 RESID 28 (D): 2.216 -0.013 -0.502 -0.627 -0.723 -0.121 RESID 29 (N): 2.909 -0.056 1.228 -0.020 -1.293 0.473 RESID 30 (S): -1.427 -0.310 1.389 0.076 0.593 -0.117 RESID 31 (V): -3.482 -0.023 1.416 0.747 0.504 -0.583 RESID 32 (E): -3.854 -0.266 0.251 1.643 1.355 -0.073 RESID 33 (K): -5.501 0.026 -0.863 1.355 1.413 -0.549 RESID 34 (Y): -3.245 0.467 -0.992 -1.710 1.202 -0.035 RESID 35 (V): 2.772 0.399 -1.520 -1.168 0.576 1.086 RESID 36 (L): 5.713 0.007 0.354 1.285 0.969 0.402 RESID 37 (T): -0.568 0.598 -1.195 -0.609 0.953 -0.220 RESID 38 (S): -8.169 -0.009 1.302 1.219 0.260 0.324 RESID 39 (H): 0.398 0.554 -1.648 -1.774 -0.634 0.978 RESID 40 (V): 6.563 0.057 0.289 0.744 -0.288 0.026 RESID 41 (S): 2.372 0.035 -0.251 0.022 0.063 0.226 RESID 42 (K): 0.657 0.549 -0.137 -0.131 0.406 0.290 RESID 43 (N): -2.226 0.080 -1.215 -0.592 -0.313 0.203 RESID 44 (R): 2.072 -1.127 -0.468 -0.786 0.339 0.109 RESID 45 (P): ----- -0.112 -0.007 0.137 -0.099 ----- RESID 46 (K): 1.670 0.003 0.283 -0.117 0.262 0.104 RESID 47 (N): -2.031 -0.246 0.408 0.880 -0.401 0.621 RESID 48 (A): -5.792 0.016 0.982 -0.475 1.381 -0.771 RESID 49 (I): 0.365 -0.243 -0.572 1.386 0.813 0.156 RESID 50 (V): 2.768 -0.175 0.886 0.252 0.854 0.047 RESID 51 (I): -1.225 0.264 0.032 -0.856 0.817 0.113 RESID 52 (K): -3.713 0.306 0.368 -0.439 0.003 -0.075 RESID 53 (M): -4.743 -0.161 -0.841 -1.093 1.099 0.190 RESID 54 (D): -4.287 -0.063 -0.213 0.248 -0.153 -0.200 RESID 55 (N): -1.151 0.295 -0.264 -0.484 -0.131 0.164 RESID 56 (L): -2.140 -0.060 -0.505 1.225 0.242 -0.155 RESID 57 (P): ----- 0.013 0.934 0.467 0.122 ----- RESID 58 (I): 5.775 -0.021 -1.046 0.481 0.370 0.501 RESID 59 (E): -1.200 0.292 0.962 -0.302 -0.414 0.613 RESID 60 (V): -0.217 0.146 -0.747 -1.058 0.296 -0.234 RESID 61 (K): 0.906 -0.057 0.584 0.965 0.243 0.347 RESID 62 (D): -0.798 0.169 0.306 0.479 -0.039 0.320 RESID 63 (K): -0.184 0.047 -0.411 0.215 0.412 -0.225 RESID 64 (L): -0.628 0.375 0.423 0.180 1.015 -0.234 RESID 65 (T): 0.043 0.196 -0.404 0.387 0.891 0.313 RESID 66 (R): -0.470 0.047 0.380 0.326 0.322 -0.086 RESID 67 (F): -1.890 -0.032 1.039 -0.585 -1.039 0.586 RESID 68 (F): 0.759 -0.075 0.031 0.821 0.616 0.275 RESID 69 (L): -0.769 0.140 0.742 0.127 -1.740 0.759 RESID 70 (L): 4.480 0.496 1.294 0.149 2.622 0.432 RESID 71 (E): 1.614 -0.300 -1.690 0.966 -0.313 0.235 RESID 72 (H): -1.298 0.024 -1.703 -2.819 -0.398 -0.699 RESID 73 (H): 3.537 0.284 -0.906 -3.246 -0.319 0.232 RESID 74 (H): 2.231 0.135 -2.272 -3.123 -1.498 0.921 RESID 75 (H): 2.690 0.305 -1.594 -0.967 0.835 0.668 RESID 76 (H): 2.873 0.272 -0.671 -1.124 -0.593 0.148 DATA CS_STAT_INFO N RMS: 2.863 ppm Count: 72 Average Difference: 0.365 +/- 2.860 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 77 Average Difference: -0.057 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 0.882 ppm Count: 75 Average Difference: 0.055 +/- 0.886 ppm DATA CS_STAT_INFO CA RMS: 1.080 ppm Count: 75 Average Difference: 0.023 +/- 1.087 ppm DATA CS_STAT_INFO CB RMS: 0.951 ppm Count: 73 Average Difference: -0.294 +/- 0.911 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 72 Average Difference: -0.138 +/- 0.417 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.435 4.435 4.878 -0.443 RESID 2 (L): C 176.773 176.773 176.050 0.723 RESID 2 (L): CA 55.299 55.299 54.459 0.840 RESID 2 (L): CB 42.529 42.529 43.583 -1.054 RESID 3 (K): N 123.220 123.220 119.597 3.623 RESID 3 (K): HA 4.325 4.325 4.522 -0.197 RESID 3 (K): C 176.224 176.224 175.749 0.475 RESID 3 (K): CA 56.344 56.344 56.494 -0.150 RESID 3 (K): CB 33.335 33.335 33.008 0.327 RESID 3 (K): H 8.520 8.520 8.447 0.073 RESID 4 (H): N 119.727 119.727 118.362 1.365 RESID 4 (H): HA 4.721 4.721 4.668 0.053 RESID 4 (H): C 175.318 175.318 173.735 1.583 RESID 4 (H): CA 55.941 55.941 55.591 0.350 RESID 4 (H): CB 30.636 30.636 31.146 -0.510 RESID 4 (H): H 8.486 8.486 7.875 0.611 RESID 5 (G): N 110.318 110.318 106.853 3.465 RESID 5 (G): C 172.966 172.966 172.529 0.437 RESID 5 (G): CA 45.146 45.146 45.115 0.031 RESID 5 (G): H 8.602 8.602 7.556 1.046 RESID 6 (K): N 120.808 120.808 121.474 -0.666 RESID 6 (K): HA 4.438 4.438 4.754 -0.316 RESID 6 (K): C 175.168 175.168 174.749 0.419 RESID 6 (K): CA 56.179 56.179 53.364 2.815 RESID 6 (K): CB 34.277 34.277 35.566 -1.289 RESID 6 (K): H 8.275 8.275 8.211 0.064 RESID 7 (Y): N 118.666 118.666 118.735 -0.069 RESID 7 (Y): HA 5.513 5.513 5.186 0.327 RESID 7 (Y): C 176.004 176.004 176.206 -0.202 RESID 7 (Y): CA 56.971 56.971 57.298 -0.327 RESID 7 (Y): CB 41.032 41.032 39.223 1.809 RESID 7 (Y): H 8.351 8.351 8.517 -0.166 RESID 8 (V): N 115.920 115.920 119.779 -3.859 RESID 8 (V): HA 4.860 4.860 4.662 0.198 RESID 8 (V): C 173.220 173.220 173.562 -0.342 RESID 8 (V): CA 59.694 59.694 59.678 0.016 RESID 8 (V): CB 35.246 35.246 34.585 0.661 RESID 8 (V): H 9.057 9.057 8.940 0.117 RESID 9 (Y): N 118.786 118.786 118.168 0.618 RESID 9 (Y): HA 5.515 5.515 5.584 -0.069 RESID 9 (Y): C 175.072 175.072 175.809 -0.737 RESID 9 (Y): CA 56.576 56.576 56.030 0.546 RESID 9 (Y): CB 41.532 41.532 41.675 -0.143 RESID 9 (Y): H 9.117 9.117 8.736 0.381 RESID 10 (I): N 121.376 121.376 123.005 -1.629 RESID 10 (I): HA 4.887 4.887 4.682 0.205 RESID 10 (I): C 176.044 176.044 176.140 -0.096 RESID 10 (I): CA 58.948 58.948 58.349 0.600 RESID 10 (I): CB 38.537 38.537 37.936 0.601 RESID 10 (I): H 9.514 9.514 9.157 0.357 RESID 11 (D): N 126.501 126.501 128.088 -1.587 RESID 11 (D): HA 4.390 4.390 4.243 0.147 RESID 11 (D): C 175.850 175.850 176.540 -0.690 RESID 11 (D): CA 53.377 53.377 53.951 -0.574 RESID 11 (D): CB 41.808 41.808 40.570 1.238 RESID 11 (D): H 8.676 8.676 8.804 -0.128 RESID 12 (L): N 127.505 127.505 125.359 2.146 RESID 12 (L): HA 4.319 4.319 4.196 0.123 RESID 12 (L): C 176.132 176.132 177.452 -1.320 RESID 12 (L): CA 55.439 55.439 55.784 -0.345 RESID 12 (L): CB 40.312 40.312 42.101 -1.789 RESID 12 (L): H 7.692 7.692 7.589 0.103 RESID 13 (N): N 114.351 114.351 113.795 0.556 RESID 13 (N): HA 4.391 4.391 4.337 0.054 RESID 13 (N): C 174.440 174.440 174.832 -0.392 RESID 13 (N): CA 54.482 54.482 54.581 -0.099 RESID 13 (N): CB 37.861 37.861 37.690 0.171 RESID 13 (N): H 9.187 9.187 7.874 1.313 RESID 14 (N): N 115.057 115.057 117.547 -2.490 RESID 14 (N): HA 4.779 4.779 4.800 -0.021 RESID 14 (N): C 176.213 176.213 175.953 0.260 RESID 14 (N): CA 52.149 52.149 52.898 -0.749 RESID 14 (N): CB 38.727 38.727 38.317 0.410 RESID 14 (N): H 7.737 7.737 8.233 -0.496 RESID 15 (G): N 110.453 110.453 107.700 2.753 RESID 15 (G): C 172.968 172.968 173.239 -0.271 RESID 15 (G): CA 45.136 45.136 45.093 0.044 RESID 15 (G): H 8.744 8.744 8.388 0.356 RESID 16 (K): N 116.557 116.557 118.093 -1.536 RESID 16 (K): HA 4.992 4.992 4.799 0.193 RESID 16 (K): C 175.214 175.214 174.030 1.184 RESID 16 (K): CA 54.653 54.653 55.018 -0.365 RESID 16 (K): CB 35.359 35.359 35.433 -0.074 RESID 16 (K): H 7.559 7.559 7.346 0.213 RESID 17 (Y): N 117.020 117.020 117.216 -0.196 RESID 17 (Y): HA 5.551 5.551 5.016 0.535 RESID 17 (Y): C 175.491 175.491 174.495 0.996 RESID 17 (Y): CA 56.255 56.255 56.974 -0.719 RESID 17 (Y): CB 42.270 42.270 43.190 -0.920 RESID 17 (Y): H 8.577 8.577 9.009 -0.432 RESID 18 (V): N 121.032 121.032 120.476 0.556 RESID 18 (V): HA 5.027 5.027 4.522 0.505 RESID 18 (V): C 174.046 174.046 173.998 0.048 RESID 18 (V): CA 59.711 59.711 60.073 -0.362 RESID 18 (V): CB 35.076 35.076 34.047 1.028 RESID 18 (V): H 8.829 8.829 8.371 0.458 RESID 19 (K): N 130.251 130.251 129.950 0.301 RESID 19 (K): HA 4.055 4.055 4.777 -0.722 RESID 19 (K): C 175.628 175.628 174.510 1.118 RESID 19 (K): CA 56.975 56.975 55.291 1.684 RESID 19 (K): CB 33.380 33.380 33.532 -0.152 RESID 19 (K): H 8.388 8.388 8.795 -0.407 RESID 20 (V): N 127.530 127.530 123.461 4.069 RESID 20 (V): HA 4.946 4.946 4.460 0.486 RESID 20 (V): C 173.581 173.581 173.750 -0.169 RESID 20 (V): CA 60.483 60.483 58.921 1.562 RESID 20 (V): CB 35.665 35.665 35.751 -0.086 RESID 20 (V): H 9.428 9.428 8.795 0.633 RESID 21 (R): N 125.804 125.804 128.002 -2.198 RESID 21 (R): HA 4.716 4.716 4.684 0.032 RESID 21 (R): C 174.905 174.905 175.354 -0.449 RESID 21 (R): CA 54.864 54.864 55.157 -0.293 RESID 21 (R): CB 32.881 32.881 30.517 2.364 RESID 21 (R): H 9.084 9.084 8.611 0.473 RESID 22 (I): N 124.167 124.167 127.057 -2.890 RESID 22 (I): HA 4.624 4.624 4.210 0.414 RESID 22 (I): C 175.887 175.887 174.646 1.241 RESID 22 (I): CA 59.717 59.717 59.024 0.693 RESID 22 (I): CB 38.699 38.699 36.838 1.861 RESID 22 (I): H 8.554 8.554 8.922 -0.368 RESID 23 (L): N 128.981 128.981 130.116 -1.135 RESID 23 (L): HA 4.663 4.663 4.545 0.118 RESID 23 (L): C 176.174 176.174 176.149 0.025 RESID 23 (L): CA 53.897 53.897 53.587 0.310 RESID 23 (L): CB 43.556 43.556 41.922 1.633 RESID 23 (L): H 8.835 8.835 9.071 -0.236 RESID 24 (K): N 122.797 122.797 126.106 -3.309 RESID 24 (K): HA 4.568 4.568 4.236 0.332 RESID 24 (K): C 176.407 176.407 175.833 0.574 RESID 24 (K): CA 55.808 55.808 54.903 0.905 RESID 24 (K): CB 34.082 34.082 32.116 1.966 RESID 24 (K): H 8.566 8.566 7.794 0.772 RESID 25 (S): N 118.453 118.453 123.795 -5.342 RESID 25 (S): HA 4.477 4.477 4.991 -0.514 RESID 25 (S): C 175.038 175.038 174.544 0.494 RESID 25 (S): CA 58.146 58.146 57.449 0.697 RESID 25 (S): CB 63.977 63.977 62.952 1.025 RESID 25 (S): H 8.668 8.668 8.892 -0.224 RESID 26 (R): N 123.008 123.008 124.971 -1.963 RESID 26 (R): HA 4.284 4.284 4.341 -0.057 RESID 26 (R): C 176.640 176.640 176.818 -0.178 RESID 26 (R): CA 57.171 57.171 57.800 -0.629 RESID 26 (R): CB 30.748 30.748 30.271 0.477 RESID 26 (R): H 8.667 8.667 7.812 0.855 RESID 27 (D): N 118.281 118.281 116.845 1.436 RESID 27 (D): HA 4.598 4.598 4.439 0.159 RESID 27 (D): C 176.028 176.028 176.552 -0.524 RESID 27 (D): CA 54.657 54.657 56.081 -1.424 RESID 27 (D): CB 41.416 41.416 39.901 1.515 RESID 27 (D): H 8.246 8.246 8.340 -0.094 RESID 28 (D): N 118.646 118.646 118.923 -0.277 RESID 28 (D): HA 4.563 4.563 4.483 0.080 RESID 28 (D): C 176.165 176.165 176.241 -0.076 RESID 28 (D): CA 54.822 54.822 55.110 -0.288 RESID 28 (D): CB 41.150 41.150 41.931 -0.781 RESID 28 (D): H 8.034 8.034 7.899 0.135 RESID 29 (N): N 117.519 117.519 115.022 2.497 RESID 29 (N): HA 4.734 4.734 4.719 0.015 RESID 29 (N): C 175.116 175.116 173.760 1.356 RESID 29 (N): CA 53.951 53.951 54.329 -0.378 RESID 29 (N): CB 38.779 38.779 39.865 -1.086 RESID 29 (N): H 8.473 8.473 8.184 0.289 RESID 30 (S): N 114.910 114.910 114.902 0.008 RESID 30 (S): HA 4.493 4.493 4.532 -0.039 RESID 30 (S): C 174.235 174.235 172.624 1.611 RESID 30 (S): CA 58.669 58.669 58.159 0.510 RESID 30 (S): CB 64.403 64.403 63.552 0.851 RESID 30 (S): H 8.206 8.206 8.295 -0.089 RESID 31 (V): N 121.640 121.640 122.585 -0.945 RESID 31 (V): HA 4.090 4.090 4.068 0.022 RESID 31 (V): C 175.873 175.873 175.003 0.870 RESID 31 (V): CA 62.939 62.939 61.802 1.137 RESID 31 (V): CB 32.878 32.878 33.174 -0.296 RESID 31 (V): H 8.242 8.242 7.426 0.816 RESID 32 (E): N 125.144 125.144 127.504 -2.360 RESID 32 (E): HA 4.417 4.417 4.484 -0.067 RESID 32 (E): C 175.532 175.532 175.550 -0.018 RESID 32 (E): CA 56.886 56.886 55.793 1.093 RESID 32 (E): CB 31.059 31.059 29.077 1.982 RESID 32 (E): H 8.679 8.679 8.532 0.147 RESID 33 (K): N 120.222 120.222 125.320 -5.098 RESID 33 (K): HA 4.574 4.574 4.314 0.260 RESID 33 (K): C 174.194 174.194 175.159 -0.965 RESID 33 (K): CA 55.324 55.324 54.185 1.139 RESID 33 (K): CB 35.258 35.258 33.630 1.628 RESID 33 (K): H 8.229 8.229 8.576 -0.347 RESID 34 (Y): N 121.014 121.014 121.080 -0.066 RESID 34 (Y): HA 4.910 4.910 4.997 -0.087 RESID 34 (Y): C 175.667 175.667 176.862 -1.195 RESID 34 (Y): CA 56.984 56.984 57.349 -0.365 RESID 34 (Y): CB 40.036 40.036 39.802 0.234 RESID 34 (Y): H 8.552 8.552 8.338 0.214 RESID 35 (V): N 124.624 124.624 122.103 2.521 RESID 35 (V): HA 4.301 4.301 3.953 0.348 RESID 35 (V): C 175.490 175.490 176.532 -1.042 RESID 35 (V): CA 61.869 61.869 62.508 -0.639 RESID 35 (V): CB 33.510 33.510 33.189 0.321 RESID 35 (V): H 9.337 9.337 8.147 1.190 RESID 36 (L): N 127.814 127.814 123.347 4.467 RESID 36 (L): HA 4.326 4.326 4.422 -0.096 RESID 36 (L): C 177.355 177.355 176.334 1.021 RESID 36 (L): CA 56.612 56.612 55.310 1.302 RESID 36 (L): CB 41.899 41.899 41.979 -0.080 RESID 36 (L): H 8.845 8.845 8.389 0.456 RESID 37 (T): N 112.016 112.016 114.046 -2.030 RESID 37 (T): HA 4.904 4.904 4.121 0.783 RESID 37 (T): C 173.228 173.228 173.783 -0.555 RESID 37 (T): CA 61.023 61.023 62.556 -1.533 RESID 37 (T): CB 70.829 70.829 69.511 1.318 RESID 37 (T): H 7.374 7.374 7.658 -0.284 RESID 38 (S): N 111.049 111.049 116.895 -5.846 RESID 38 (S): HA 4.635 4.635 4.569 0.066 RESID 38 (S): C 174.606 174.606 173.480 1.126 RESID 38 (S): CA 57.957 57.957 57.136 0.821 RESID 38 (S): CB 63.849 63.849 64.046 -0.198 RESID 38 (S): H 8.387 8.387 7.979 0.408 RESID 39 (H): N 122.230 122.230 120.649 1.581 RESID 39 (H): HA 4.768 4.768 4.285 0.483 RESID 39 (H): C 173.143 173.143 174.793 -1.650 RESID 39 (H): CA 56.328 56.328 56.126 0.202 RESID 39 (H): CB 29.938 29.938 30.436 -0.498 RESID 39 (H): H 8.424 8.424 7.923 0.501 RESID 40 (V): N 126.582 126.582 120.943 5.639 RESID 40 (V): HA 4.915 4.915 4.777 0.138 RESID 40 (V): C 175.763 175.763 175.371 0.392 RESID 40 (V): CA 60.612 60.612 60.586 0.026 RESID 40 (V): CB 34.085 34.085 33.861 0.224 RESID 40 (V): H 8.364 8.364 8.441 -0.077 RESID 41 (S): N 121.067 121.067 117.665 3.402 RESID 41 (S): HA 4.947 4.947 4.948 -0.001 RESID 41 (S): C 174.505 174.505 173.925 0.580 RESID 41 (S): CA 57.001 57.001 56.633 0.368 RESID 41 (S): CB 65.504 65.504 65.418 0.085 RESID 41 (S): H 9.297 9.297 9.060 0.237 RESID 42 (K): N 123.812 123.812 122.809 1.003 RESID 42 (K): HA 4.905 4.905 4.344 0.561 RESID 42 (K): C 175.037 175.037 176.005 -0.968 RESID 42 (K): CA 56.600 56.600 56.048 0.552 RESID 42 (K): CB 32.827 32.827 32.626 0.202 RESID 42 (K): H 8.962 8.962 8.584 0.378 RESID 43 (N): N 115.779 115.779 119.925 -4.146 RESID 43 (N): HA 4.906 4.906 4.583 0.323 RESID 43 (N): C 173.479 173.479 174.303 -0.824 RESID 43 (N): CA 51.840 51.840 53.156 -1.316 RESID 43 (N): CB 40.763 40.763 39.220 1.543 RESID 43 (N): H 8.053 8.053 7.506 0.547 RESID 44 (R): N 124.471 124.471 123.360 1.111 RESID 44 (R): HA 3.217 3.217 3.834 -0.617 RESID 44 (R): C 173.869 173.869 173.817 0.052 RESID 44 (R): CA 54.034 54.034 53.142 0.892 RESID 44 (R): CB 29.917 29.917 29.785 0.132 RESID 44 (R): H 8.565 8.565 8.250 0.315 RESID 45 (P): HA 4.123 4.123 4.443 -0.320 RESID 45 (P): C 176.434 176.434 176.412 0.022 RESID 45 (P): CA 62.292 62.292 61.985 0.307 RESID 45 (P): CB 32.110 32.110 32.535 -0.425 RESID 46 (K): N 122.529 122.529 121.282 1.247 RESID 46 (K): HA 4.110 4.110 4.332 -0.222 RESID 46 (K): C 176.931 176.931 177.111 -0.180 RESID 46 (K): CA 57.000 57.000 57.266 -0.266 RESID 46 (K): CB 33.095 33.095 32.947 0.148 RESID 46 (K): H 8.470 8.470 8.313 0.157 RESID 47 (N): N 117.122 117.122 118.061 -0.939 RESID 47 (N): HA 4.589 4.589 4.720 -0.131 RESID 47 (N): C 174.011 174.011 175.154 -1.143 RESID 47 (N): CA 53.493 53.493 52.896 0.597 RESID 47 (N): CB 37.868 37.868 39.041 -1.173 RESID 47 (N): H 8.745 8.745 8.123 0.622 RESID 48 (A): N 119.908 119.908 123.133 -3.225 RESID 48 (A): HA 4.609 4.609 4.496 0.113 RESID 48 (A): C 176.506 176.506 176.574 -0.068 RESID 48 (A): CA 51.136 51.136 51.553 -0.417 RESID 48 (A): CB 22.389 22.389 20.383 2.006 RESID 48 (A): H 7.394 7.394 7.425 -0.031 RESID 49 (I): N 123.192 123.192 120.933 2.259 RESID 49 (I): HA 4.140 4.140 4.286 -0.146 RESID 49 (I): C 174.731 174.731 175.300 -0.569 RESID 49 (I): CA 61.597 61.597 60.507 1.090 RESID 49 (I): CB 38.166 38.166 36.956 1.210 RESID 49 (I): H 8.878 8.878 8.677 0.201 RESID 50 (V): N 127.552 127.552 122.584 4.968 RESID 50 (V): HA 5.289 5.289 5.719 -0.430 RESID 50 (V): C 176.411 176.411 175.380 1.031 RESID 50 (V): CA 60.499 60.499 59.852 0.647 RESID 50 (V): CB 33.890 33.890 33.889 0.001 RESID 50 (V): H 8.371 8.371 8.276 0.095 RESID 51 (I): N 126.906 126.906 126.251 0.655 RESID 51 (I): HA 4.691 4.691 4.478 0.213 RESID 51 (I): C 175.322 175.322 175.108 0.214 RESID 51 (I): CA 59.439 59.439 60.199 -0.760 RESID 51 (I): CB 41.189 41.189 41.697 -0.507 RESID 51 (I): H 9.314 9.314 8.706 0.608 RESID 52 (K): N 123.523 123.523 127.213 -3.690 RESID 52 (K): HA 4.686 4.686 4.561 0.125 RESID 52 (K): C 178.237 178.237 178.043 0.194 RESID 52 (K): CA 56.120 56.120 56.356 -0.236 RESID 52 (K): CB 33.392 33.392 33.516 -0.124 RESID 52 (K): H 8.737 8.737 8.756 -0.019 RESID 53 (M): N 119.701 119.701 123.148 -3.447 RESID 53 (M): HA 3.908 3.908 4.032 -0.124 RESID 53 (M): C 177.401 177.401 178.235 -0.834 RESID 53 (M): CA 58.725 58.725 59.910 -1.185 RESID 53 (M): CB 33.383 33.383 32.262 1.121 RESID 53 (M): H 8.799 8.799 8.248 0.551 RESID 54 (D): N 113.357 113.357 117.977 -4.620 RESID 54 (D): HA 4.288 4.288 4.371 -0.083 RESID 54 (D): C 176.649 176.649 177.347 -0.698 RESID 54 (D): CA 56.682 56.682 56.406 0.276 RESID 54 (D): CB 40.670 40.670 40.722 -0.053 RESID 54 (D): H 8.262 8.262 8.543 -0.281 RESID 55 (N): N 114.935 114.935 116.606 -1.671 RESID 55 (N): HA 5.001 5.001 4.715 0.286 RESID 55 (N): C 175.032 175.032 175.295 -0.263 RESID 55 (N): CA 52.897 52.897 53.637 -0.740 RESID 55 (N): CB 39.184 39.184 39.484 -0.300 RESID 55 (N): H 7.971 7.971 7.818 0.153 RESID 56 (L): N 120.385 120.385 122.695 -2.310 RESID 56 (L): HA 4.488 4.488 4.513 -0.025 RESID 56 (L): C 174.131 174.131 174.608 -0.477 RESID 56 (L): CA 52.912 52.912 51.668 1.244 RESID 56 (L): CB 41.958 41.958 41.166 0.792 RESID 56 (L): H 7.331 7.331 7.459 -0.128 RESID 57 (P): HA 4.617 4.617 4.483 0.134 RESID 57 (P): C 178.627 178.627 177.767 0.860 RESID 57 (P): CA 62.751 62.751 62.707 0.044 RESID 57 (P): CB 32.718 32.718 32.437 0.281 RESID 58 (I): N 125.295 125.295 120.275 5.020 RESID 58 (I): HA 3.783 3.783 3.727 0.056 RESID 58 (I): C 176.776 176.776 177.702 -0.926 RESID 58 (I): CA 64.583 64.583 64.186 0.397 RESID 58 (I): CB 37.959 37.959 37.439 0.520 RESID 58 (I): H 8.882 8.882 8.412 0.470 RESID 59 (E): N 118.869 118.869 120.076 -1.207 RESID 59 (E): HA 4.254 4.254 4.061 0.193 RESID 59 (E): C 179.370 179.370 178.970 0.400 RESID 59 (E): CA 59.757 59.757 59.385 0.372 RESID 59 (E): CB 29.053 29.053 29.111 -0.058 RESID 59 (E): H 9.348 9.348 8.636 0.712 RESID 60 (V): N 118.990 118.990 119.593 -0.603 RESID 60 (V): HA 3.772 3.772 3.657 0.115 RESID 60 (V): C 177.451 177.451 177.745 -0.294 RESID 60 (V): CA 65.331 65.331 65.755 -0.424 RESID 60 (V): CB 31.869 31.869 31.169 0.700 RESID 60 (V): H 7.290 7.290 7.646 -0.356 RESID 61 (K): N 120.824 120.824 120.278 0.546 RESID 61 (K): HA 3.782 3.782 3.846 -0.064 RESID 61 (K): C 179.444 179.444 178.643 0.801 RESID 61 (K): CA 61.060 61.060 60.148 0.912 RESID 61 (K): CB 32.196 32.196 31.832 0.364 RESID 61 (K): H 8.043 8.043 8.034 0.009 RESID 62 (D): N 119.231 119.231 120.198 -0.967 RESID 62 (D): HA 4.427 4.427 4.287 0.140 RESID 62 (D): C 178.420 178.420 178.008 0.412 RESID 62 (D): CA 57.851 57.851 57.616 0.235 RESID 62 (D): CB 40.780 40.780 40.582 0.198 RESID 62 (D): H 8.766 8.766 8.340 0.426 RESID 63 (K): N 119.623 119.623 119.108 0.515 RESID 63 (K): HA 4.025 4.025 4.075 -0.050 RESID 63 (K): C 178.866 178.866 179.377 -0.511 RESID 63 (K): CA 59.667 59.667 58.483 1.183 RESID 63 (K): CB 32.929 32.929 32.141 0.788 RESID 63 (K): H 7.391 7.391 7.546 -0.155 RESID 64 (L): N 118.806 118.806 119.784 -0.978 RESID 64 (L): HA 4.216 4.216 3.899 0.317 RESID 64 (L): C 178.793 178.793 178.806 -0.013 RESID 64 (L): CA 58.011 58.011 57.837 0.174 RESID 64 (L): CB 42.251 42.251 41.203 1.048 RESID 64 (L): H 8.357 8.357 8.527 -0.170 RESID 65 (T): N 115.102 115.102 114.760 0.342 RESID 65 (T): HA 3.920 3.920 3.643 0.277 RESID 65 (T): C 176.410 176.410 176.062 0.348 RESID 65 (T): CA 66.705 66.705 66.009 0.696 RESID 65 (T): CB 68.876 68.876 68.489 0.387 RESID 65 (T): H 8.343 8.343 8.020 0.323 RESID 66 (R): N 119.405 119.405 119.136 0.269 RESID 66 (R): HA 4.067 4.067 4.034 0.033 RESID 66 (R): C 177.988 177.988 178.115 -0.127 RESID 66 (R): CA 58.961 58.961 58.844 0.117 RESID 66 (R): CB 30.302 30.302 30.089 0.213 RESID 66 (R): H 7.832 7.832 7.977 -0.145 RESID 67 (F): N 117.304 117.304 119.100 -1.796 RESID 67 (F): HA 4.323 4.323 4.357 -0.034 RESID 67 (F): C 177.141 177.141 176.406 0.735 RESID 67 (F): CA 59.989 59.989 60.873 -0.884 RESID 67 (F): CB 39.269 39.269 40.204 -0.935 RESID 67 (F): H 8.190 8.190 7.850 0.340 RESID 68 (F): N 114.297 114.297 112.463 1.834 RESID 68 (F): HA 4.696 4.696 4.815 -0.119 RESID 68 (F): C 175.969 175.969 175.577 0.392 RESID 68 (F): CA 59.112 59.112 57.872 1.240 RESID 68 (F): CB 40.100 40.100 39.856 0.244 RESID 68 (F): H 8.087 8.087 7.947 0.140 RESID 69 (L): N 119.594 119.594 122.636 -3.042 RESID 69 (L): HA 4.476 4.476 4.541 -0.065 RESID 69 (L): C 177.425 177.425 177.113 0.312 RESID 69 (L): CA 55.805 55.805 54.513 1.292 RESID 69 (L): CB 41.399 41.399 41.681 -0.282 RESID 69 (L): H 7.823 7.823 7.312 0.511 RESID 70 (L): N 119.723 119.723 115.984 3.739 RESID 70 (L): HA 4.341 4.341 4.462 -0.121 RESID 70 (L): C 177.443 177.443 177.107 0.336 RESID 70 (L): CA 55.288 55.288 55.259 0.029 RESID 70 (L): CB 42.205 42.205 41.245 0.960 RESID 70 (L): H 7.905 7.905 7.589 0.316 RESID 71 (E): N 120.533 120.533 120.909 -0.376 RESID 71 (E): HA 4.200 4.200 4.192 0.008 RESID 71 (E): C 176.250 176.250 175.565 0.685 RESID 71 (E): CA 56.609 56.609 56.575 0.034 RESID 71 (E): CB 30.475 30.475 28.801 1.674 RESID 71 (E): H 8.244 8.244 7.590 0.654 RESID 72 (H): N 119.783 119.783 124.071 -4.288 RESID 72 (H): HA 4.623 4.623 4.753 -0.130 RESID 72 (H): C 174.645 174.645 173.908 0.737 RESID 72 (H): CA 55.737 55.737 55.741 -0.004 RESID 72 (H): CB 29.901 29.901 32.732 -2.831 RESID 72 (H): H 8.403 8.403 7.840 0.563 RESID 73 (H): N 120.199 120.199 126.861 -6.662 RESID 73 (H): HA 4.625 4.625 4.710 -0.085 RESID 73 (H): C 174.552 174.552 175.386 -0.834 RESID 73 (H): CA 55.754 55.754 55.870 -0.116 RESID 73 (H): CB 29.976 29.976 28.756 1.220 RESID 73 (H): H 8.539 8.539 8.371 0.168 RESID 74 (H): N 120.457 120.457 119.199 1.258 RESID 74 (H): HA 4.655 4.655 4.274 0.381 RESID 74 (H): C 174.638 174.638 175.372 -0.734 RESID 74 (H): CA 55.771 55.771 57.517 -1.746 RESID 74 (H): CB 29.916 29.916 29.524 0.392 RESID 74 (H): H 8.681 8.681 8.577 0.104 RESID 75 (H): N 120.782 120.782 120.349 0.433 RESID 75 (H): HA 4.671 4.671 4.377 0.294 RESID 75 (H): C 174.525 174.525 174.839 -0.314 RESID 75 (H): CA 55.758 55.758 58.431 -2.673 RESID 75 (H): CB 29.934 29.934 30.118 -0.184 RESID 75 (H): H 8.755 8.755 8.699 0.056 RESID 76 (H): N 120.737 120.737 114.967 5.770 RESID 76 (H): HA 4.666 4.666 4.876 -0.210 RESID 76 (H): C 173.873 173.873 173.236 0.637 RESID 76 (H): CA 55.921 55.921 54.934 0.987 RESID 76 (H): CB 29.848 29.848 29.853 -0.005 RESID 76 (H): H 8.693 8.693 7.906 0.787 N HA C CA CB H RESID 3 (K): 3.623 -0.197 0.475 -0.150 0.327 0.073 RESID 4 (H): 1.365 0.053 1.583 0.350 -0.510 0.611 RESID 5 (G): 3.465 ----- 0.437 0.031 ----- 1.046 RESID 6 (K): -0.666 -0.316 0.419 2.815 -1.289 0.064 RESID 7 (Y): -0.069 0.327 -0.202 -0.327 1.809 -0.166 RESID 8 (V): -3.859 0.198 -0.342 0.016 0.661 0.117 RESID 9 (Y): 0.618 -0.069 -0.737 0.546 -0.143 0.381 RESID 10 (I): -1.629 0.205 -0.096 0.600 0.601 0.357 RESID 11 (D): -1.587 0.147 -0.690 -0.574 1.238 -0.128 RESID 12 (L): 2.146 0.123 -1.320 -0.345 -1.789 0.103 RESID 13 (N): 0.556 0.054 -0.392 -0.099 0.171 1.313 RESID 14 (N): -2.490 -0.021 0.260 -0.749 0.410 -0.496 RESID 15 (G): 2.753 ----- -0.271 0.044 ----- 0.356 RESID 16 (K): -1.536 0.193 1.184 -0.365 -0.074 0.213 RESID 17 (Y): -0.196 0.535 0.996 -0.719 -0.920 -0.432 RESID 18 (V): 0.556 0.505 0.048 -0.362 1.028 0.458 RESID 19 (K): 0.301 -0.722 1.118 1.684 -0.152 -0.407 RESID 20 (V): 4.069 0.486 -0.169 1.562 -0.086 0.633 RESID 21 (R): -2.198 0.032 -0.449 -0.293 2.364 0.473 RESID 22 (I): -2.890 0.414 1.241 0.693 1.861 -0.368 RESID 23 (L): -1.135 0.118 0.025 0.310 1.633 -0.236 RESID 24 (K): -3.309 0.332 0.574 0.905 1.966 0.772 RESID 25 (S): -5.342 -0.514 0.494 0.697 1.025 -0.224 RESID 26 (R): -1.963 -0.057 -0.178 -0.629 0.477 0.855 RESID 27 (D): 1.436 0.159 -0.524 -1.424 1.515 -0.094 RESID 28 (D): -0.277 0.080 -0.076 -0.288 -0.781 0.135 RESID 29 (N): 2.497 0.015 1.356 -0.378 -1.086 0.289 RESID 30 (S): 0.008 -0.039 1.611 0.510 0.851 -0.089 RESID 31 (V): -0.945 0.022 0.870 1.137 -0.296 0.816 RESID 32 (E): -2.360 -0.067 -0.018 1.093 1.982 0.147 RESID 33 (K): -5.098 0.260 -0.965 1.139 1.628 -0.347 RESID 34 (Y): -0.066 -0.087 -1.195 -0.365 0.234 0.214 RESID 35 (V): 2.521 0.348 -1.042 -0.639 0.321 1.190 RESID 36 (L): 4.467 -0.096 1.021 1.302 -0.080 0.456 RESID 37 (T): -2.030 0.783 -0.555 -1.533 1.318 -0.284 RESID 38 (S): -5.846 0.066 1.126 0.821 -0.198 0.408 RESID 39 (H): 1.581 0.483 -1.650 0.202 -0.498 0.501 RESID 40 (V): 5.639 0.138 0.392 0.026 0.224 -0.077 RESID 41 (S): 3.402 -0.001 0.580 0.368 0.085 0.237 RESID 42 (K): 1.003 0.561 -0.968 0.552 0.202 0.378 RESID 43 (N): -4.146 0.323 -0.824 -1.316 1.543 0.547 RESID 44 (R): 1.111 -0.617 0.052 0.892 0.132 0.315 RESID 45 (P): ----- -0.320 0.022 0.307 -0.425 ----- RESID 46 (K): 1.247 -0.222 -0.180 -0.266 0.148 0.157 RESID 47 (N): -0.939 -0.131 -1.143 0.597 -1.173 0.622 RESID 48 (A): -3.225 0.113 -0.068 -0.417 2.006 -0.031 RESID 49 (I): 2.259 -0.146 -0.569 1.090 1.210 0.201 RESID 50 (V): 4.968 -0.430 1.031 0.647 0.001 0.095 RESID 51 (I): 0.655 0.213 0.214 -0.760 -0.507 0.608 RESID 52 (K): -3.690 0.125 0.194 -0.236 -0.124 -0.019 RESID 53 (M): -3.447 -0.124 -0.834 -1.185 1.121 0.551 RESID 54 (D): -4.620 -0.083 -0.698 0.276 -0.053 -0.281 RESID 55 (N): -1.671 0.286 -0.263 -0.740 -0.300 0.153 RESID 56 (L): -2.310 -0.025 -0.477 1.244 0.792 -0.128 RESID 57 (P): ----- 0.134 0.860 0.044 0.281 ----- RESID 58 (I): 5.020 0.056 -0.926 0.397 0.520 0.470 RESID 59 (E): -1.207 0.193 0.400 0.372 -0.058 0.712 RESID 60 (V): -0.603 0.115 -0.294 -0.424 0.700 -0.356 RESID 61 (K): 0.546 -0.064 0.801 0.912 0.364 0.009 RESID 62 (D): -0.967 0.140 0.412 0.235 0.198 0.426 RESID 63 (K): 0.515 -0.050 -0.511 1.183 0.788 -0.155 RESID 64 (L): -0.978 0.317 -0.013 0.174 1.048 -0.170 RESID 65 (T): 0.342 0.277 0.348 0.696 0.387 0.323 RESID 66 (R): 0.269 0.033 -0.127 0.117 0.213 -0.145 RESID 67 (F): -1.796 -0.034 0.735 -0.884 -0.935 0.340 RESID 68 (F): 1.834 -0.119 0.392 1.240 0.244 0.140 RESID 69 (L): -3.042 -0.065 0.312 1.292 -0.282 0.511 RESID 70 (L): 3.739 -0.121 0.336 0.029 0.960 0.316 RESID 71 (E): -0.376 0.008 0.685 0.034 1.674 0.654 RESID 72 (H): -4.288 -0.130 0.737 -0.004 -2.831 0.563 RESID 73 (H): -6.662 -0.085 -0.834 -0.116 1.220 0.168 RESID 74 (H): 1.258 0.381 -0.734 -1.746 0.392 0.104 RESID 75 (H): 0.433 0.294 -0.314 -2.673 -0.184 0.056 RESID 76 (H): 5.770 -0.210 0.637 0.987 -0.005 0.787 DATA CS_STAT_INFO N RMS: 2.814 ppm Count: 72 Average Difference: 0.243 +/- 2.823 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 77 Average Difference: -0.056 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.732 ppm Count: 75 Average Difference: -0.054 +/- 0.735 ppm DATA CS_STAT_INFO CA RMS: 0.883 ppm Count: 75 Average Difference: -0.147 +/- 0.877 ppm DATA CS_STAT_INFO CB RMS: 1.005 ppm Count: 73 Average Difference: -0.329 +/- 0.957 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 72 Average Difference: -0.233 +/- 0.391 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.435 4.435 4.080 0.355 RESID 2 (L): C 176.773 176.773 176.546 0.227 RESID 2 (L): CA 55.299 55.299 54.952 0.347 RESID 2 (L): CB 42.529 42.529 41.869 0.660 RESID 3 (K): N 123.220 123.220 121.615 1.605 RESID 3 (K): HA 4.325 4.325 4.346 -0.021 RESID 3 (K): C 176.224 176.224 175.782 0.442 RESID 3 (K): CA 56.344 56.344 56.912 -0.568 RESID 3 (K): CB 33.335 33.335 30.694 2.641 RESID 3 (K): H 8.520 8.520 8.455 0.065 RESID 4 (H): N 119.727 119.727 117.212 2.515 RESID 4 (H): HA 4.721 4.721 4.746 -0.025 RESID 4 (H): C 175.318 175.318 174.103 1.215 RESID 4 (H): CA 55.941 55.941 55.767 0.174 RESID 4 (H): CB 30.636 30.636 32.074 -1.438 RESID 4 (H): H 8.486 8.486 8.079 0.407 RESID 5 (G): N 110.318 110.318 106.943 3.375 RESID 5 (G): C 172.966 172.966 171.955 1.011 RESID 5 (G): CA 45.146 45.146 45.337 -0.191 RESID 5 (G): H 8.602 8.602 7.400 1.202 RESID 6 (K): N 120.808 120.808 121.908 -1.100 RESID 6 (K): HA 4.438 4.438 4.730 -0.292 RESID 6 (K): C 175.168 175.168 173.844 1.324 RESID 6 (K): CA 56.179 56.179 54.260 1.919 RESID 6 (K): CB 34.277 34.277 35.837 -1.560 RESID 6 (K): H 8.275 8.275 8.093 0.182 RESID 7 (Y): N 118.666 118.666 120.619 -1.953 RESID 7 (Y): HA 5.513 5.513 5.572 -0.059 RESID 7 (Y): C 176.004 176.004 176.151 -0.147 RESID 7 (Y): CA 56.971 56.971 57.625 -0.654 RESID 7 (Y): CB 41.032 41.032 39.449 1.583 RESID 7 (Y): H 8.351 8.351 8.525 -0.174 RESID 8 (V): N 115.920 115.920 118.541 -2.621 RESID 8 (V): HA 4.860 4.860 4.796 0.064 RESID 8 (V): C 173.220 173.220 173.540 -0.320 RESID 8 (V): CA 59.694 59.694 59.049 0.645 RESID 8 (V): CB 35.246 35.246 34.941 0.305 RESID 8 (V): H 9.057 9.057 8.952 0.105 RESID 9 (Y): N 118.786 118.786 117.145 1.641 RESID 9 (Y): HA 5.515 5.515 5.654 -0.139 RESID 9 (Y): C 175.072 175.072 176.047 -0.975 RESID 9 (Y): CA 56.576 56.576 55.824 0.752 RESID 9 (Y): CB 41.532 41.532 42.073 -0.541 RESID 9 (Y): H 9.117 9.117 8.303 0.814 RESID 10 (I): N 121.376 121.376 122.521 -1.145 RESID 10 (I): HA 4.887 4.887 4.621 0.266 RESID 10 (I): C 176.044 176.044 176.128 -0.084 RESID 10 (I): CA 58.948 58.948 58.667 0.281 RESID 10 (I): CB 38.537 38.537 37.646 0.891 RESID 10 (I): H 9.514 9.514 8.860 0.654 RESID 11 (D): N 126.501 126.501 128.558 -2.057 RESID 11 (D): HA 4.390 4.390 4.510 -0.120 RESID 11 (D): C 175.850 175.850 176.469 -0.619 RESID 11 (D): CA 53.377 53.377 53.608 -0.230 RESID 11 (D): CB 41.808 41.808 40.310 1.498 RESID 11 (D): H 8.676 8.676 8.676 0.000 RESID 12 (L): N 127.505 127.505 125.079 2.426 RESID 12 (L): HA 4.319 4.319 4.095 0.224 RESID 12 (L): C 176.132 176.132 177.792 -1.660 RESID 12 (L): CA 55.439 55.439 56.315 -0.875 RESID 12 (L): CB 40.312 40.312 42.014 -1.702 RESID 12 (L): H 7.692 7.692 7.781 -0.089 RESID 13 (N): N 114.351 114.351 113.157 1.194 RESID 13 (N): HA 4.391 4.391 4.180 0.211 RESID 13 (N): C 174.440 174.440 175.355 -0.915 RESID 13 (N): CA 54.482 54.482 54.835 -0.353 RESID 13 (N): CB 37.861 37.861 37.273 0.588 RESID 13 (N): H 9.187 9.187 8.170 1.017 RESID 14 (N): N 115.057 115.057 117.325 -2.268 RESID 14 (N): HA 4.779 4.779 4.757 0.022 RESID 14 (N): C 176.213 176.213 175.919 0.294 RESID 14 (N): CA 52.149 52.149 53.122 -0.973 RESID 14 (N): CB 38.727 38.727 37.724 1.003 RESID 14 (N): H 7.737 7.737 8.220 -0.483 RESID 15 (G): N 110.453 110.453 106.287 4.166 RESID 15 (G): C 172.968 172.968 173.944 -0.976 RESID 15 (G): CA 45.136 45.136 45.117 0.019 RESID 15 (G): H 8.744 8.744 8.373 0.371 RESID 16 (K): N 116.557 116.557 119.130 -2.573 RESID 16 (K): HA 4.992 4.992 4.979 0.013 RESID 16 (K): C 175.214 175.214 174.250 0.964 RESID 16 (K): CA 54.653 54.653 55.106 -0.453 RESID 16 (K): CB 35.359 35.359 35.832 -0.473 RESID 16 (K): H 7.559 7.559 7.479 0.080 RESID 17 (Y): N 117.020 117.020 117.558 -0.538 RESID 17 (Y): HA 5.551 5.551 4.855 0.696 RESID 17 (Y): C 175.491 175.491 174.507 0.984 RESID 17 (Y): CA 56.255 56.255 56.934 -0.679 RESID 17 (Y): CB 42.270 42.270 43.056 -0.785 RESID 17 (Y): H 8.577 8.577 8.544 0.033 RESID 18 (V): N 121.032 121.032 121.620 -0.588 RESID 18 (V): HA 5.027 5.027 4.566 0.461 RESID 18 (V): C 174.046 174.046 174.292 -0.246 RESID 18 (V): CA 59.711 59.711 60.347 -0.636 RESID 18 (V): CB 35.076 35.076 33.769 1.307 RESID 18 (V): H 8.829 8.829 8.557 0.272 RESID 19 (K): N 130.251 130.251 130.255 -0.004 RESID 19 (K): HA 4.055 4.055 4.707 -0.652 RESID 19 (K): C 175.628 175.628 174.725 0.903 RESID 19 (K): CA 56.975 56.975 55.836 1.139 RESID 19 (K): CB 33.380 33.380 32.779 0.601 RESID 19 (K): H 8.388 8.388 8.926 -0.538 RESID 20 (V): N 127.530 127.530 124.613 2.917 RESID 20 (V): HA 4.946 4.946 4.491 0.455 RESID 20 (V): C 173.581 173.581 173.999 -0.418 RESID 20 (V): CA 60.483 60.483 58.934 1.549 RESID 20 (V): CB 35.665 35.665 36.112 -0.447 RESID 20 (V): H 9.428 9.428 8.721 0.707 RESID 21 (R): N 125.804 125.804 128.101 -2.297 RESID 21 (R): HA 4.716 4.716 4.520 0.196 RESID 21 (R): C 174.905 174.905 175.571 -0.666 RESID 21 (R): CA 54.864 54.864 54.951 -0.087 RESID 21 (R): CB 32.881 32.881 30.317 2.564 RESID 21 (R): H 9.084 9.084 8.612 0.472 RESID 22 (I): N 124.167 124.167 126.695 -2.528 RESID 22 (I): HA 4.624 4.624 4.164 0.460 RESID 22 (I): C 175.887 175.887 174.938 0.949 RESID 22 (I): CA 59.717 59.717 59.486 0.231 RESID 22 (I): CB 38.699 38.699 36.984 1.715 RESID 22 (I): H 8.554 8.554 8.983 -0.429 RESID 23 (L): N 128.981 128.981 129.411 -0.430 RESID 23 (L): HA 4.663 4.663 4.523 0.140 RESID 23 (L): C 176.174 176.174 175.418 0.756 RESID 23 (L): CA 53.897 53.897 53.717 0.180 RESID 23 (L): CB 43.556 43.556 41.635 1.921 RESID 23 (L): H 8.835 8.835 8.808 0.027 RESID 24 (K): N 122.797 122.797 126.195 -3.398 RESID 24 (K): HA 4.568 4.568 4.460 0.108 RESID 24 (K): C 176.407 176.407 175.505 0.902 RESID 24 (K): CA 55.808 55.808 55.218 0.590 RESID 24 (K): CB 34.082 34.082 33.852 0.230 RESID 24 (K): H 8.566 8.566 7.929 0.637 RESID 25 (S): N 118.453 118.453 123.444 -4.991 RESID 25 (S): HA 4.477 4.477 4.979 -0.502 RESID 25 (S): C 175.038 175.038 173.833 1.205 RESID 25 (S): CA 58.146 58.146 57.089 1.057 RESID 25 (S): CB 63.977 63.977 62.937 1.040 RESID 25 (S): H 8.668 8.668 9.085 -0.417 RESID 26 (R): N 123.008 123.008 122.268 0.740 RESID 26 (R): HA 4.284 4.284 4.238 0.046 RESID 26 (R): C 176.640 176.640 176.524 0.116 RESID 26 (R): CA 57.171 57.171 58.232 -1.061 RESID 26 (R): CB 30.748 30.748 30.265 0.483 RESID 26 (R): H 8.667 8.667 8.174 0.493 RESID 27 (D): N 118.281 118.281 118.393 -0.112 RESID 27 (D): HA 4.598 4.598 4.419 0.179 RESID 27 (D): C 176.028 176.028 176.703 -0.675 RESID 27 (D): CA 54.657 54.657 56.044 -1.387 RESID 27 (D): CB 41.416 41.416 39.958 1.458 RESID 27 (D): H 8.246 8.246 8.370 -0.124 RESID 28 (D): N 118.646 118.646 119.573 -0.927 RESID 28 (D): HA 4.563 4.563 4.526 0.037 RESID 28 (D): C 176.165 176.165 176.325 -0.160 RESID 28 (D): CA 54.822 54.822 55.884 -1.062 RESID 28 (D): CB 41.150 41.150 41.960 -0.810 RESID 28 (D): H 8.034 8.034 8.189 -0.155 RESID 29 (N): N 117.519 117.519 114.078 3.441 RESID 29 (N): HA 4.734 4.734 4.730 0.004 RESID 29 (N): C 175.116 175.116 174.135 0.981 RESID 29 (N): CA 53.951 53.951 54.224 -0.273 RESID 29 (N): CB 38.779 38.779 39.558 -0.779 RESID 29 (N): H 8.473 8.473 7.839 0.634 RESID 30 (S): N 114.910 114.910 114.176 0.734 RESID 30 (S): HA 4.493 4.493 4.563 -0.070 RESID 30 (S): C 174.235 174.235 173.728 0.507 RESID 30 (S): CA 58.669 58.669 57.939 0.730 RESID 30 (S): CB 64.403 64.403 64.781 -0.378 RESID 30 (S): H 8.206 8.206 8.328 -0.122 RESID 31 (V): N 121.640 121.640 124.846 -3.206 RESID 31 (V): HA 4.090 4.090 3.940 0.150 RESID 31 (V): C 175.873 175.873 174.785 1.088 RESID 31 (V): CA 62.939 62.939 63.135 -0.196 RESID 31 (V): CB 32.878 32.878 31.114 1.764 RESID 31 (V): H 8.242 8.242 7.646 0.596 RESID 32 (E): N 125.144 125.144 128.175 -3.031 RESID 32 (E): HA 4.417 4.417 5.211 -0.794 RESID 32 (E): C 175.532 175.532 175.157 0.375 RESID 32 (E): CA 56.886 56.886 54.808 2.078 RESID 32 (E): CB 31.059 31.059 31.467 -0.408 RESID 32 (E): H 8.679 8.679 8.492 0.187 RESID 33 (K): N 120.222 120.222 122.558 -2.336 RESID 33 (K): HA 4.574 4.574 4.301 0.273 RESID 33 (K): C 174.194 174.194 174.452 -0.258 RESID 33 (K): CA 55.324 55.324 54.034 1.290 RESID 33 (K): CB 35.258 35.258 35.796 -0.538 RESID 33 (K): H 8.229 8.229 8.085 0.144 RESID 34 (Y): N 121.014 121.014 118.192 2.822 RESID 34 (Y): HA 4.910 4.910 4.782 0.128 RESID 34 (Y): C 175.667 175.667 176.103 -0.436 RESID 34 (Y): CA 56.984 56.984 57.348 -0.364 RESID 34 (Y): CB 40.036 40.036 40.111 -0.075 RESID 34 (Y): H 8.552 8.552 8.252 0.300 RESID 35 (V): N 124.624 124.624 121.694 2.930 RESID 35 (V): HA 4.301 4.301 3.962 0.339 RESID 35 (V): C 175.490 175.490 176.295 -0.805 RESID 35 (V): CA 61.869 61.869 62.858 -0.989 RESID 35 (V): CB 33.510 33.510 33.163 0.347 RESID 35 (V): H 9.337 9.337 8.359 0.978 RESID 36 (L): N 127.814 127.814 123.873 3.941 RESID 36 (L): HA 4.326 4.326 4.388 -0.062 RESID 36 (L): C 177.355 177.355 176.454 0.901 RESID 36 (L): CA 56.612 56.612 54.919 1.693 RESID 36 (L): CB 41.899 41.899 42.176 -0.277 RESID 36 (L): H 8.845 8.845 8.347 0.498 RESID 37 (T): N 112.016 112.016 113.887 -1.871 RESID 37 (T): HA 4.904 4.904 4.250 0.654 RESID 37 (T): C 173.228 173.228 174.126 -0.898 RESID 37 (T): CA 61.023 61.023 62.543 -1.520 RESID 37 (T): CB 70.829 70.829 69.584 1.245 RESID 37 (T): H 7.374 7.374 7.822 -0.448 RESID 38 (S): N 111.049 111.049 116.421 -5.372 RESID 38 (S): HA 4.635 4.635 4.676 -0.041 RESID 38 (S): C 174.606 174.606 173.724 0.882 RESID 38 (S): CA 57.957 57.957 57.651 0.306 RESID 38 (S): CB 63.849 63.849 64.085 -0.236 RESID 38 (S): H 8.387 8.387 8.197 0.190 RESID 39 (H): N 122.230 122.230 122.464 -0.234 RESID 39 (H): HA 4.768 4.768 4.508 0.260 RESID 39 (H): C 173.143 173.143 174.320 -1.177 RESID 39 (H): CA 56.328 56.328 55.811 0.517 RESID 39 (H): CB 29.938 29.938 29.193 0.745 RESID 39 (H): H 8.424 8.424 8.173 0.251 RESID 40 (V): N 126.582 126.582 121.006 5.576 RESID 40 (V): HA 4.915 4.915 4.744 0.171 RESID 40 (V): C 175.763 175.763 175.076 0.687 RESID 40 (V): CA 60.612 60.612 60.339 0.273 RESID 40 (V): CB 34.085 34.085 32.826 1.259 RESID 40 (V): H 8.364 8.364 8.212 0.152 RESID 41 (S): N 121.067 121.067 117.863 3.204 RESID 41 (S): HA 4.947 4.947 4.908 0.039 RESID 41 (S): C 174.505 174.505 174.694 -0.189 RESID 41 (S): CA 57.001 57.001 56.002 0.999 RESID 41 (S): CB 65.504 65.504 65.177 0.327 RESID 41 (S): H 9.297 9.297 9.107 0.190 RESID 42 (K): N 123.812 123.812 124.978 -1.166 RESID 42 (K): HA 4.905 4.905 4.431 0.474 RESID 42 (K): C 175.037 175.037 175.546 -0.509 RESID 42 (K): CA 56.600 56.600 55.696 0.904 RESID 42 (K): CB 32.827 32.827 31.919 0.908 RESID 42 (K): H 8.962 8.962 8.685 0.277 RESID 43 (N): N 115.779 115.779 119.964 -4.185 RESID 43 (N): HA 4.906 4.906 4.824 0.082 RESID 43 (N): C 173.479 173.479 174.120 -0.641 RESID 43 (N): CA 51.840 51.840 52.435 -0.595 RESID 43 (N): CB 40.763 40.763 41.035 -0.272 RESID 43 (N): H 8.053 8.053 7.560 0.493 RESID 44 (R): N 124.471 124.471 121.458 3.013 RESID 44 (R): HA 3.217 3.217 4.218 -1.001 RESID 44 (R): C 173.869 173.869 173.929 -0.060 RESID 44 (R): CA 54.034 54.034 53.767 0.267 RESID 44 (R): CB 29.917 29.917 30.359 -0.442 RESID 44 (R): H 8.565 8.565 8.315 0.250 RESID 45 (P): HA 4.123 4.123 4.318 -0.195 RESID 45 (P): C 176.434 176.434 176.129 0.305 RESID 45 (P): CA 62.292 62.292 62.209 0.083 RESID 45 (P): CB 32.110 32.110 31.963 0.147 RESID 46 (K): N 122.529 122.529 121.468 1.061 RESID 46 (K): HA 4.110 4.110 4.142 -0.032 RESID 46 (K): C 176.931 176.931 176.738 0.193 RESID 46 (K): CA 57.000 57.000 57.215 -0.215 RESID 46 (K): CB 33.095 33.095 32.223 0.872 RESID 46 (K): H 8.470 8.470 8.413 0.057 RESID 47 (N): N 117.122 117.122 120.441 -3.319 RESID 47 (N): HA 4.589 4.589 4.798 -0.209 RESID 47 (N): C 174.011 174.011 173.553 0.458 RESID 47 (N): CA 53.493 53.493 53.059 0.434 RESID 47 (N): CB 37.868 37.868 38.122 -0.254 RESID 47 (N): H 8.745 8.745 8.303 0.442 RESID 48 (A): N 119.908 119.908 125.558 -5.650 RESID 48 (A): HA 4.609 4.609 4.546 0.063 RESID 48 (A): C 176.506 176.506 175.460 1.046 RESID 48 (A): CA 51.136 51.136 51.586 -0.450 RESID 48 (A): CB 22.389 22.389 21.720 0.669 RESID 48 (A): H 7.394 7.394 8.032 -0.638 RESID 49 (I): N 123.192 123.192 122.192 1.000 RESID 49 (I): HA 4.140 4.140 4.382 -0.242 RESID 49 (I): C 174.731 174.731 175.123 -0.392 RESID 49 (I): CA 61.597 61.597 60.485 1.112 RESID 49 (I): CB 38.166 38.166 37.063 1.103 RESID 49 (I): H 8.878 8.878 8.679 0.199 RESID 50 (V): N 127.552 127.552 123.593 3.959 RESID 50 (V): HA 5.289 5.289 5.580 -0.291 RESID 50 (V): C 176.411 176.411 175.637 0.774 RESID 50 (V): CA 60.499 60.499 60.019 0.480 RESID 50 (V): CB 33.890 33.890 33.272 0.618 RESID 50 (V): H 8.371 8.371 8.316 0.055 RESID 51 (I): N 126.906 126.906 127.975 -1.069 RESID 51 (I): HA 4.691 4.691 4.401 0.290 RESID 51 (I): C 175.322 175.322 175.300 0.022 RESID 51 (I): CA 59.439 59.439 60.343 -0.904 RESID 51 (I): CB 41.189 41.189 39.371 1.818 RESID 51 (I): H 9.314 9.314 9.095 0.219 RESID 52 (K): N 123.523 123.523 128.015 -4.492 RESID 52 (K): HA 4.686 4.686 4.671 0.015 RESID 52 (K): C 178.237 178.237 177.989 0.248 RESID 52 (K): CA 56.120 56.120 55.798 0.322 RESID 52 (K): CB 33.392 33.392 33.874 -0.482 RESID 52 (K): H 8.737 8.737 8.763 -0.026 RESID 53 (M): N 119.701 119.701 122.191 -2.490 RESID 53 (M): HA 3.908 3.908 4.007 -0.099 RESID 53 (M): C 177.401 177.401 178.228 -0.827 RESID 53 (M): CA 58.725 58.725 60.183 -1.458 RESID 53 (M): CB 33.383 33.383 32.249 1.134 RESID 53 (M): H 8.799 8.799 8.688 0.111 RESID 54 (D): N 113.357 113.357 117.974 -4.617 RESID 54 (D): HA 4.288 4.288 4.371 -0.083 RESID 54 (D): C 176.649 176.649 177.350 -0.701 RESID 54 (D): CA 56.682 56.682 56.569 0.112 RESID 54 (D): CB 40.670 40.670 40.701 -0.031 RESID 54 (D): H 8.262 8.262 8.562 -0.300 RESID 55 (N): N 114.935 114.935 116.242 -1.307 RESID 55 (N): HA 5.001 5.001 4.744 0.257 RESID 55 (N): C 175.032 175.032 175.244 -0.212 RESID 55 (N): CA 52.897 52.897 53.613 -0.716 RESID 55 (N): CB 39.184 39.184 39.678 -0.495 RESID 55 (N): H 7.971 7.971 7.910 0.061 RESID 56 (L): N 120.385 120.385 123.012 -2.627 RESID 56 (L): HA 4.488 4.488 4.590 -0.102 RESID 56 (L): C 174.131 174.131 174.849 -0.718 RESID 56 (L): CA 52.912 52.912 51.822 1.090 RESID 56 (L): CB 41.958 41.958 41.426 0.532 RESID 56 (L): H 7.331 7.331 7.637 -0.306 RESID 57 (P): HA 4.617 4.617 4.562 0.055 RESID 57 (P): C 178.627 178.627 177.777 0.850 RESID 57 (P): CA 62.751 62.751 62.676 0.075 RESID 57 (P): CB 32.718 32.718 32.399 0.319 RESID 58 (I): N 125.295 125.295 119.841 5.454 RESID 58 (I): HA 3.783 3.783 3.745 0.038 RESID 58 (I): C 176.776 176.776 177.633 -0.857 RESID 58 (I): CA 64.583 64.583 64.575 0.008 RESID 58 (I): CB 37.959 37.959 37.271 0.688 RESID 58 (I): H 8.882 8.882 8.422 0.460 RESID 59 (E): N 118.869 118.869 120.057 -1.188 RESID 59 (E): HA 4.254 4.254 4.028 0.226 RESID 59 (E): C 179.370 179.370 179.180 0.190 RESID 59 (E): CA 59.757 59.757 60.101 -0.344 RESID 59 (E): CB 29.053 29.053 28.872 0.181 RESID 59 (E): H 9.348 9.348 8.733 0.615 RESID 60 (V): N 118.990 118.990 119.274 -0.284 RESID 60 (V): HA 3.772 3.772 3.583 0.189 RESID 60 (V): C 177.451 177.451 178.127 -0.676 RESID 60 (V): CA 65.331 65.331 66.277 -0.946 RESID 60 (V): CB 31.869 31.869 31.582 0.287 RESID 60 (V): H 7.290 7.290 7.501 -0.211 RESID 61 (K): N 120.824 120.824 119.432 1.392 RESID 61 (K): HA 3.782 3.782 3.894 -0.112 RESID 61 (K): C 179.444 179.444 178.993 0.451 RESID 61 (K): CA 61.060 61.060 59.955 1.105 RESID 61 (K): CB 32.196 32.196 31.966 0.230 RESID 61 (K): H 8.043 8.043 8.087 -0.044 RESID 62 (D): N 119.231 119.231 120.290 -1.059 RESID 62 (D): HA 4.427 4.427 4.335 0.092 RESID 62 (D): C 178.420 178.420 178.025 0.395 RESID 62 (D): CA 57.851 57.851 57.364 0.487 RESID 62 (D): CB 40.780 40.780 40.672 0.108 RESID 62 (D): H 8.766 8.766 8.319 0.447 RESID 63 (K): N 119.623 119.623 119.288 0.335 RESID 63 (K): HA 4.025 4.025 4.039 -0.014 RESID 63 (K): C 178.866 178.866 179.333 -0.467 RESID 63 (K): CA 59.667 59.667 59.329 0.338 RESID 63 (K): CB 32.929 32.929 32.507 0.422 RESID 63 (K): H 7.391 7.391 7.641 -0.250 RESID 64 (L): N 118.806 118.806 119.806 -1.000 RESID 64 (L): HA 4.216 4.216 3.810 0.406 RESID 64 (L): C 178.793 178.793 178.591 0.202 RESID 64 (L): CA 58.011 58.011 57.677 0.334 RESID 64 (L): CB 42.251 42.251 41.261 0.990 RESID 64 (L): H 8.357 8.357 8.099 0.258 RESID 65 (T): N 115.102 115.102 115.273 -0.171 RESID 65 (T): HA 3.920 3.920 3.769 0.151 RESID 65 (T): C 176.410 176.410 176.555 -0.145 RESID 65 (T): CA 66.705 66.705 66.811 -0.106 RESID 65 (T): CB 68.876 68.876 68.273 0.603 RESID 65 (T): H 8.343 8.343 8.250 0.093 RESID 66 (R): N 119.405 119.405 119.658 -0.253 RESID 66 (R): HA 4.067 4.067 4.088 -0.021 RESID 66 (R): C 177.988 177.988 178.039 -0.051 RESID 66 (R): CA 58.961 58.961 59.074 -0.113 RESID 66 (R): CB 30.302 30.302 29.945 0.357 RESID 66 (R): H 7.832 7.832 7.873 -0.041 RESID 67 (F): N 117.304 117.304 119.882 -2.578 RESID 67 (F): HA 4.323 4.323 4.332 -0.009 RESID 67 (F): C 177.141 177.141 175.997 1.144 RESID 67 (F): CA 59.989 59.989 60.407 -0.418 RESID 67 (F): CB 39.269 39.269 40.541 -1.272 RESID 67 (F): H 8.190 8.190 7.488 0.702 RESID 68 (F): N 114.297 114.297 112.259 2.038 RESID 68 (F): HA 4.696 4.696 4.601 0.095 RESID 68 (F): C 175.969 175.969 175.890 0.079 RESID 68 (F): CA 59.112 59.112 56.673 2.439 RESID 68 (F): CB 40.100 40.100 39.376 0.724 RESID 68 (F): H 8.087 8.087 7.527 0.560 RESID 69 (L): N 119.594 119.594 122.903 -3.309 RESID 69 (L): HA 4.476 4.476 4.397 0.079 RESID 69 (L): C 177.425 177.425 177.386 0.039 RESID 69 (L): CA 55.805 55.805 57.469 -1.664 RESID 69 (L): CB 41.399 41.399 42.535 -1.136 RESID 69 (L): H 7.823 7.823 7.196 0.627 RESID 70 (L): N 119.723 119.723 119.098 0.625 RESID 70 (L): HA 4.341 4.341 4.371 -0.030 RESID 70 (L): C 177.443 177.443 176.838 0.605 RESID 70 (L): CA 55.288 55.288 54.346 0.942 RESID 70 (L): CB 42.205 42.205 39.622 2.583 RESID 70 (L): H 7.905 7.905 7.850 0.055 RESID 71 (E): N 120.533 120.533 122.595 -2.062 RESID 71 (E): HA 4.200 4.200 4.125 0.075 RESID 71 (E): C 176.250 176.250 177.274 -1.024 RESID 71 (E): CA 56.609 56.609 58.690 -2.081 RESID 71 (E): CB 30.475 30.475 30.138 0.337 RESID 71 (E): H 8.244 8.244 7.944 0.300 RESID 72 (H): N 119.783 119.783 115.795 3.988 RESID 72 (H): HA 4.623 4.623 4.745 -0.122 RESID 72 (H): C 174.645 174.645 173.864 0.781 RESID 72 (H): CA 55.737 55.737 55.925 -0.188 RESID 72 (H): CB 29.901 29.901 30.438 -0.537 RESID 72 (H): H 8.403 8.403 8.190 0.213 RESID 73 (H): N 120.199 120.199 119.508 0.691 RESID 73 (H): HA 4.625 4.625 4.589 0.036 RESID 73 (H): C 174.552 174.552 173.105 1.447 RESID 73 (H): CA 55.754 55.754 56.208 -0.454 RESID 73 (H): CB 29.976 29.976 32.131 -2.155 RESID 73 (H): H 8.539 8.539 8.236 0.303 RESID 74 (H): N 120.457 120.457 124.620 -4.163 RESID 74 (H): HA 4.655 4.655 4.708 -0.053 RESID 74 (H): C 174.638 174.638 173.627 1.011 RESID 74 (H): CA 55.771 55.771 54.871 0.900 RESID 74 (H): CB 29.916 29.916 31.870 -1.954 RESID 74 (H): H 8.681 8.681 8.462 0.219 RESID 75 (H): N 120.782 120.782 120.323 0.459 RESID 75 (H): HA 4.671 4.671 4.735 -0.064 RESID 75 (H): C 174.525 174.525 173.766 0.759 RESID 75 (H): CA 55.758 55.758 54.710 1.048 RESID 75 (H): CB 29.934 29.934 31.364 -1.430 RESID 75 (H): H 8.755 8.755 7.947 0.808 RESID 76 (H): N 120.737 120.737 116.328 4.409 RESID 76 (H): HA 4.666 4.666 4.612 0.054 RESID 76 (H): C 173.873 173.873 173.028 0.845 RESID 76 (H): CA 55.921 55.921 55.455 0.466 RESID 76 (H): CB 29.848 29.848 30.666 -0.818 RESID 76 (H): H 8.693 8.693 8.567 0.126 N HA C CA CB H RESID 3 (K): 1.605 -0.021 0.442 -0.568 2.641 0.065 RESID 4 (H): 2.515 -0.025 1.215 0.174 -1.438 0.407 RESID 5 (G): 3.375 ----- 1.011 -0.191 ----- 1.202 RESID 6 (K): -1.100 -0.292 1.324 1.919 -1.560 0.182 RESID 7 (Y): -1.953 -0.059 -0.147 -0.654 1.583 -0.174 RESID 8 (V): -2.621 0.064 -0.320 0.645 0.305 0.105 RESID 9 (Y): 1.641 -0.139 -0.975 0.752 -0.541 0.814 RESID 10 (I): -1.145 0.266 -0.084 0.281 0.891 0.654 RESID 11 (D): -2.057 -0.120 -0.619 -0.230 1.498 0.000 RESID 12 (L): 2.426 0.224 -1.660 -0.875 -1.702 -0.089 RESID 13 (N): 1.194 0.211 -0.915 -0.353 0.588 1.017 RESID 14 (N): -2.268 0.022 0.294 -0.973 1.003 -0.483 RESID 15 (G): 4.166 ----- -0.976 0.019 ----- 0.371 RESID 16 (K): -2.573 0.013 0.964 -0.453 -0.473 0.080 RESID 17 (Y): -0.538 0.696 0.984 -0.679 -0.785 0.033 RESID 18 (V): -0.588 0.461 -0.246 -0.636 1.307 0.272 RESID 19 (K): -0.004 -0.652 0.903 1.139 0.601 -0.538 RESID 20 (V): 2.917 0.455 -0.418 1.549 -0.447 0.707 RESID 21 (R): -2.297 0.196 -0.666 -0.087 2.564 0.472 RESID 22 (I): -2.528 0.460 0.949 0.231 1.715 -0.429 RESID 23 (L): -0.430 0.140 0.756 0.180 1.921 0.027 RESID 24 (K): -3.398 0.108 0.902 0.590 0.230 0.637 RESID 25 (S): -4.991 -0.502 1.205 1.057 1.040 -0.417 RESID 26 (R): 0.740 0.046 0.116 -1.061 0.483 0.493 RESID 27 (D): -0.112 0.179 -0.675 -1.387 1.458 -0.124 RESID 28 (D): -0.927 0.037 -0.160 -1.062 -0.810 -0.155 RESID 29 (N): 3.441 0.004 0.981 -0.273 -0.779 0.634 RESID 30 (S): 0.734 -0.070 0.507 0.730 -0.378 -0.122 RESID 31 (V): -3.206 0.150 1.088 -0.196 1.764 0.596 RESID 32 (E): -3.031 -0.794 0.375 2.078 -0.408 0.187 RESID 33 (K): -2.336 0.273 -0.258 1.290 -0.538 0.144 RESID 34 (Y): 2.822 0.128 -0.436 -0.364 -0.075 0.300 RESID 35 (V): 2.930 0.339 -0.805 -0.989 0.347 0.978 RESID 36 (L): 3.941 -0.062 0.901 1.693 -0.277 0.498 RESID 37 (T): -1.871 0.654 -0.898 -1.520 1.245 -0.448 RESID 38 (S): -5.372 -0.041 0.882 0.306 -0.236 0.190 RESID 39 (H): -0.234 0.260 -1.177 0.517 0.745 0.251 RESID 40 (V): 5.576 0.171 0.687 0.273 1.259 0.152 RESID 41 (S): 3.204 0.039 -0.189 0.999 0.327 0.190 RESID 42 (K): -1.166 0.474 -0.509 0.904 0.908 0.277 RESID 43 (N): -4.185 0.082 -0.641 -0.595 -0.272 0.493 RESID 44 (R): 3.013 -1.001 -0.060 0.267 -0.442 0.250 RESID 45 (P): ----- -0.195 0.305 0.083 0.147 ----- RESID 46 (K): 1.061 -0.032 0.193 -0.215 0.872 0.057 RESID 47 (N): -3.319 -0.209 0.458 0.434 -0.254 0.442 RESID 48 (A): -5.650 0.063 1.046 -0.450 0.669 -0.638 RESID 49 (I): 1.000 -0.242 -0.392 1.112 1.103 0.199 RESID 50 (V): 3.959 -0.291 0.774 0.480 0.618 0.055 RESID 51 (I): -1.069 0.290 0.022 -0.904 1.818 0.219 RESID 52 (K): -4.492 0.015 0.248 0.322 -0.482 -0.026 RESID 53 (M): -2.490 -0.099 -0.827 -1.458 1.134 0.111 RESID 54 (D): -4.617 -0.083 -0.701 0.112 -0.031 -0.300 RESID 55 (N): -1.307 0.257 -0.212 -0.716 -0.495 0.061 RESID 56 (L): -2.627 -0.102 -0.718 1.090 0.532 -0.306 RESID 57 (P): ----- 0.055 0.850 0.075 0.319 ----- RESID 58 (I): 5.454 0.038 -0.857 0.008 0.688 0.460 RESID 59 (E): -1.188 0.226 0.190 -0.344 0.181 0.615 RESID 60 (V): -0.284 0.189 -0.676 -0.946 0.287 -0.211 RESID 61 (K): 1.392 -0.112 0.451 1.105 0.230 -0.044 RESID 62 (D): -1.059 0.092 0.395 0.487 0.108 0.447 RESID 63 (K): 0.335 -0.014 -0.467 0.338 0.422 -0.250 RESID 64 (L): -1.000 0.406 0.202 0.334 0.990 0.258 RESID 65 (T): -0.171 0.151 -0.145 -0.106 0.603 0.093 RESID 66 (R): -0.253 -0.021 -0.051 -0.113 0.357 -0.041 RESID 67 (F): -2.578 -0.009 1.144 -0.418 -1.272 0.702 RESID 68 (F): 2.038 0.095 0.079 2.439 0.724 0.560 RESID 69 (L): -3.309 0.079 0.039 -1.664 -1.136 0.627 RESID 70 (L): 0.625 -0.030 0.605 0.942 2.583 0.055 RESID 71 (E): -2.062 0.075 -1.024 -2.081 0.337 0.300 RESID 72 (H): 3.988 -0.122 0.781 -0.188 -0.537 0.213 RESID 73 (H): 0.691 0.036 1.447 -0.454 -2.155 0.303 RESID 74 (H): -4.163 -0.053 1.011 0.900 -1.954 0.219 RESID 75 (H): 0.459 -0.064 0.759 1.048 -1.430 0.808 RESID 76 (H): 4.409 0.054 0.845 0.466 -0.818 0.126 DATA CS_STAT_INFO N RMS: 2.739 ppm Count: 72 Average Difference: 0.291 +/- 2.743 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 77 Average Difference: -0.036 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.739 ppm Count: 75 Average Difference: -0.129 +/- 0.733 ppm DATA CS_STAT_INFO CA RMS: 0.891 ppm Count: 75 Average Difference: -0.087 +/- 0.893 ppm DATA CS_STAT_INFO CB RMS: 1.075 ppm Count: 73 Average Difference: -0.275 +/- 1.046 ppm DATA CS_STAT_INFO HN RMS: 0.428 ppm Count: 72 Average Difference: -0.206 +/- 0.378 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.435 4.435 4.846 -0.411 RESID 2 (L): C 176.773 176.773 175.673 1.100 RESID 2 (L): CA 55.299 55.299 54.784 0.515 RESID 2 (L): CB 42.529 42.529 42.822 -0.293 RESID 3 (K): N 123.220 123.220 125.006 -1.786 RESID 3 (K): HA 4.325 4.325 4.398 -0.073 RESID 3 (K): C 176.224 176.224 175.447 0.777 RESID 3 (K): CA 56.344 56.344 55.576 0.768 RESID 3 (K): CB 33.335 33.335 33.709 -0.374 RESID 3 (K): H 8.520 8.520 8.501 0.019 RESID 4 (H): N 119.727 119.727 120.447 -0.720 RESID 4 (H): HA 4.721 4.721 4.533 0.188 RESID 4 (H): C 175.318 175.318 174.319 0.999 RESID 4 (H): CA 55.941 55.941 55.830 0.111 RESID 4 (H): CB 30.636 30.636 30.229 0.407 RESID 4 (H): H 8.486 8.486 8.728 -0.242 RESID 5 (G): N 110.318 110.318 111.913 -1.595 RESID 5 (G): C 172.966 172.966 172.365 0.601 RESID 5 (G): CA 45.146 45.146 44.885 0.261 RESID 5 (G): H 8.602 8.602 7.981 0.621 RESID 6 (K): N 120.808 120.808 120.609 0.199 RESID 6 (K): HA 4.438 4.438 4.705 -0.267 RESID 6 (K): C 175.168 175.168 175.659 -0.491 RESID 6 (K): CA 56.179 56.179 53.946 2.233 RESID 6 (K): CB 34.277 34.277 34.970 -0.693 RESID 6 (K): H 8.275 8.275 8.160 0.115 RESID 7 (Y): N 118.666 118.666 121.559 -2.893 RESID 7 (Y): HA 5.513 5.513 5.179 0.334 RESID 7 (Y): C 176.004 176.004 175.977 0.027 RESID 7 (Y): CA 56.971 56.971 57.832 -0.861 RESID 7 (Y): CB 41.032 41.032 38.596 2.436 RESID 7 (Y): H 8.351 8.351 8.635 -0.284 RESID 8 (V): N 115.920 115.920 118.754 -2.834 RESID 8 (V): HA 4.860 4.860 4.516 0.344 RESID 8 (V): C 173.220 173.220 173.390 -0.170 RESID 8 (V): CA 59.694 59.694 59.229 0.465 RESID 8 (V): CB 35.246 35.246 34.847 0.399 RESID 8 (V): H 9.057 9.057 8.943 0.114 RESID 9 (Y): N 118.786 118.786 117.765 1.021 RESID 9 (Y): HA 5.515 5.515 5.457 0.058 RESID 9 (Y): C 175.072 175.072 175.918 -0.846 RESID 9 (Y): CA 56.576 56.576 56.006 0.570 RESID 9 (Y): CB 41.532 41.532 41.606 -0.074 RESID 9 (Y): H 9.117 9.117 8.466 0.651 RESID 10 (I): N 121.376 121.376 122.781 -1.405 RESID 10 (I): HA 4.887 4.887 4.534 0.353 RESID 10 (I): C 176.044 176.044 176.137 -0.093 RESID 10 (I): CA 58.948 58.948 58.535 0.413 RESID 10 (I): CB 38.537 38.537 37.740 0.797 RESID 10 (I): H 9.514 9.514 9.062 0.452 RESID 11 (D): N 126.501 126.501 128.071 -1.570 RESID 11 (D): HA 4.390 4.390 3.935 0.455 RESID 11 (D): C 175.850 175.850 176.399 -0.549 RESID 11 (D): CA 53.377 53.377 53.735 -0.358 RESID 11 (D): CB 41.808 41.808 40.430 1.378 RESID 11 (D): H 8.676 8.676 8.806 -0.130 RESID 12 (L): N 127.505 127.505 125.923 1.582 RESID 12 (L): HA 4.319 4.319 3.870 0.449 RESID 12 (L): C 176.132 176.132 177.470 -1.338 RESID 12 (L): CA 55.439 55.439 55.878 -0.439 RESID 12 (L): CB 40.312 40.312 42.083 -1.771 RESID 12 (L): H 7.692 7.692 7.576 0.116 RESID 13 (N): N 114.351 114.351 112.777 1.574 RESID 13 (N): HA 4.391 4.391 4.166 0.225 RESID 13 (N): C 174.440 174.440 175.122 -0.682 RESID 13 (N): CA 54.482 54.482 54.752 -0.270 RESID 13 (N): CB 37.861 37.861 37.163 0.698 RESID 13 (N): H 9.187 9.187 7.826 1.361 RESID 14 (N): N 115.057 115.057 117.452 -2.395 RESID 14 (N): HA 4.779 4.779 4.797 -0.018 RESID 14 (N): C 176.213 176.213 175.962 0.251 RESID 14 (N): CA 52.149 52.149 53.147 -0.998 RESID 14 (N): CB 38.727 38.727 38.156 0.571 RESID 14 (N): H 7.737 7.737 7.976 -0.239 RESID 15 (G): N 110.453 110.453 106.824 3.629 RESID 15 (G): C 172.968 172.968 172.983 -0.015 RESID 15 (G): CA 45.136 45.136 45.053 0.083 RESID 15 (G): H 8.744 8.744 8.312 0.432 RESID 16 (K): N 116.557 116.557 117.366 -0.809 RESID 16 (K): HA 4.992 4.992 5.027 -0.035 RESID 16 (K): C 175.214 175.214 174.140 1.074 RESID 16 (K): CA 54.653 54.653 54.800 -0.147 RESID 16 (K): CB 35.359 35.359 35.631 -0.272 RESID 16 (K): H 7.559 7.559 7.534 0.025 RESID 17 (Y): N 117.020 117.020 117.370 -0.350 RESID 17 (Y): HA 5.551 5.551 4.791 0.760 RESID 17 (Y): C 175.491 175.491 174.229 1.262 RESID 17 (Y): CA 56.255 56.255 57.133 -0.878 RESID 17 (Y): CB 42.270 42.270 42.666 -0.397 RESID 17 (Y): H 8.577 8.577 8.658 -0.081 RESID 18 (V): N 121.032 121.032 121.360 -0.328 RESID 18 (V): HA 5.027 5.027 4.199 0.828 RESID 18 (V): C 174.046 174.046 174.026 0.020 RESID 18 (V): CA 59.711 59.711 60.471 -0.760 RESID 18 (V): CB 35.076 35.076 34.394 0.682 RESID 18 (V): H 8.829 8.829 8.343 0.486 RESID 19 (K): N 130.251 130.251 130.190 0.061 RESID 19 (K): HA 4.055 4.055 4.720 -0.665 RESID 19 (K): C 175.628 175.628 174.564 1.064 RESID 19 (K): CA 56.975 56.975 55.233 1.742 RESID 19 (K): CB 33.380 33.380 33.189 0.191 RESID 19 (K): H 8.388 8.388 8.324 0.064 RESID 20 (V): N 127.530 127.530 123.111 4.419 RESID 20 (V): HA 4.946 4.946 4.450 0.496 RESID 20 (V): C 173.581 173.581 173.675 -0.094 RESID 20 (V): CA 60.483 60.483 58.932 1.551 RESID 20 (V): CB 35.665 35.665 35.890 -0.225 RESID 20 (V): H 9.428 9.428 8.697 0.731 RESID 21 (R): N 125.804 125.804 127.695 -1.891 RESID 21 (R): HA 4.716 4.716 4.772 -0.056 RESID 21 (R): C 174.905 174.905 175.249 -0.344 RESID 21 (R): CA 54.864 54.864 54.989 -0.125 RESID 21 (R): CB 32.881 32.881 30.797 2.084 RESID 21 (R): H 9.084 9.084 8.659 0.425 RESID 22 (I): N 124.167 124.167 127.251 -3.084 RESID 22 (I): HA 4.624 4.624 4.062 0.562 RESID 22 (I): C 175.887 175.887 174.554 1.333 RESID 22 (I): CA 59.717 59.717 58.929 0.788 RESID 22 (I): CB 38.699 38.699 36.455 2.244 RESID 22 (I): H 8.554 8.554 9.026 -0.472 RESID 23 (L): N 128.981 128.981 129.560 -0.579 RESID 23 (L): HA 4.663 4.663 4.374 0.289 RESID 23 (L): C 176.174 176.174 175.432 0.742 RESID 23 (L): CA 53.897 53.897 54.212 -0.315 RESID 23 (L): CB 43.556 43.556 41.317 2.239 RESID 23 (L): H 8.835 8.835 8.825 0.010 RESID 24 (K): N 122.797 122.797 126.678 -3.881 RESID 24 (K): HA 4.568 4.568 4.552 0.016 RESID 24 (K): C 176.407 176.407 175.761 0.646 RESID 24 (K): CA 55.808 55.808 54.854 0.954 RESID 24 (K): CB 34.082 34.082 33.627 0.455 RESID 24 (K): H 8.566 8.566 8.756 -0.190 RESID 25 (S): N 118.453 118.453 125.236 -6.783 RESID 25 (S): HA 4.477 4.477 4.730 -0.253 RESID 25 (S): C 175.038 175.038 174.664 0.374 RESID 25 (S): CA 58.146 58.146 58.383 -0.237 RESID 25 (S): CB 63.977 63.977 62.614 1.363 RESID 25 (S): H 8.668 8.668 9.082 -0.414 RESID 26 (R): N 123.008 123.008 125.152 -2.144 RESID 26 (R): HA 4.284 4.284 4.485 -0.201 RESID 26 (R): C 176.640 176.640 177.150 -0.510 RESID 26 (R): CA 57.171 57.171 57.513 -0.342 RESID 26 (R): CB 30.748 30.748 30.158 0.590 RESID 26 (R): H 8.667 8.667 7.918 0.749 RESID 27 (D): N 118.281 118.281 118.111 0.170 RESID 27 (D): HA 4.598 4.598 4.423 0.175 RESID 27 (D): C 176.028 176.028 176.526 -0.498 RESID 27 (D): CA 54.657 54.657 56.295 -1.638 RESID 27 (D): CB 41.416 41.416 40.625 0.791 RESID 27 (D): H 8.246 8.246 8.259 -0.013 RESID 28 (D): N 118.646 118.646 118.707 -0.061 RESID 28 (D): HA 4.563 4.563 4.578 -0.015 RESID 28 (D): C 176.165 176.165 176.089 0.076 RESID 28 (D): CA 54.822 54.822 54.872 -0.050 RESID 28 (D): CB 41.150 41.150 42.606 -1.456 RESID 28 (D): H 8.034 8.034 7.954 0.080 RESID 29 (N): N 117.519 117.519 115.231 2.288 RESID 29 (N): HA 4.734 4.734 4.685 0.049 RESID 29 (N): C 175.116 175.116 173.392 1.724 RESID 29 (N): CA 53.951 53.951 54.004 -0.053 RESID 29 (N): CB 38.779 38.779 39.285 -0.506 RESID 29 (N): H 8.473 8.473 8.456 0.017 RESID 30 (S): N 114.910 114.910 116.858 -1.948 RESID 30 (S): HA 4.493 4.493 4.737 -0.244 RESID 30 (S): C 174.235 174.235 172.677 1.558 RESID 30 (S): CA 58.669 58.669 58.680 -0.011 RESID 30 (S): CB 64.403 64.403 64.076 0.327 RESID 30 (S): H 8.206 8.206 8.425 -0.219 RESID 31 (V): N 121.640 121.640 124.567 -2.927 RESID 31 (V): HA 4.090 4.090 4.157 -0.067 RESID 31 (V): C 175.873 175.873 174.646 1.227 RESID 31 (V): CA 62.939 62.939 62.029 0.910 RESID 31 (V): CB 32.878 32.878 32.262 0.616 RESID 31 (V): H 8.242 8.242 7.891 0.351 RESID 32 (E): N 125.144 125.144 128.593 -3.449 RESID 32 (E): HA 4.417 4.417 4.990 -0.573 RESID 32 (E): C 175.532 175.532 175.620 -0.088 RESID 32 (E): CA 56.886 56.886 55.208 1.678 RESID 32 (E): CB 31.059 31.059 30.093 0.966 RESID 32 (E): H 8.679 8.679 8.641 0.038 RESID 33 (K): N 120.222 120.222 126.016 -5.794 RESID 33 (K): HA 4.574 4.574 4.582 -0.008 RESID 33 (K): C 174.194 174.194 175.080 -0.886 RESID 33 (K): CA 55.324 55.324 54.946 0.378 RESID 33 (K): CB 35.258 35.258 34.387 0.871 RESID 33 (K): H 8.229 8.229 8.661 -0.432 RESID 34 (Y): N 121.014 121.014 121.840 -0.826 RESID 34 (Y): HA 4.910 4.910 4.697 0.213 RESID 34 (Y): C 175.667 175.667 176.841 -1.174 RESID 34 (Y): CA 56.984 56.984 57.835 -0.851 RESID 34 (Y): CB 40.036 40.036 39.640 0.396 RESID 34 (Y): H 8.552 8.552 8.585 -0.033 RESID 35 (V): N 124.624 124.624 121.973 2.651 RESID 35 (V): HA 4.301 4.301 3.975 0.326 RESID 35 (V): C 175.490 175.490 177.008 -1.518 RESID 35 (V): CA 61.869 61.869 62.412 -0.543 RESID 35 (V): CB 33.510 33.510 33.469 0.041 RESID 35 (V): H 9.337 9.337 8.294 1.043 RESID 36 (L): N 127.814 127.814 125.460 2.354 RESID 36 (L): HA 4.326 4.326 4.519 -0.193 RESID 36 (L): C 177.355 177.355 176.591 0.764 RESID 36 (L): CA 56.612 56.612 56.596 0.016 RESID 36 (L): CB 41.899 41.899 41.520 0.379 RESID 36 (L): H 8.845 8.845 8.608 0.237 RESID 37 (T): N 112.016 112.016 113.652 -1.636 RESID 37 (T): HA 4.904 4.904 4.492 0.412 RESID 37 (T): C 173.228 173.228 174.876 -1.648 RESID 37 (T): CA 61.023 61.023 62.231 -1.208 RESID 37 (T): CB 70.829 70.829 69.650 1.179 RESID 37 (T): H 7.374 7.374 7.811 -0.437 RESID 38 (S): N 111.049 111.049 120.640 -9.591 RESID 38 (S): HA 4.635 4.635 4.617 0.018 RESID 38 (S): C 174.606 174.606 173.592 1.014 RESID 38 (S): CA 57.957 57.957 56.858 1.099 RESID 38 (S): CB 63.849 63.849 63.760 0.089 RESID 38 (S): H 8.387 8.387 8.550 -0.164 RESID 39 (H): N 122.230 122.230 119.593 2.637 RESID 39 (H): HA 4.768 4.768 4.187 0.581 RESID 39 (H): C 173.143 173.143 173.954 -0.811 RESID 39 (H): CA 56.328 56.328 55.863 0.465 RESID 39 (H): CB 29.938 29.938 29.772 0.166 RESID 39 (H): H 8.424 8.424 7.742 0.682 RESID 40 (V): N 126.582 126.582 125.207 1.375 RESID 40 (V): HA 4.915 4.915 4.198 0.717 RESID 40 (V): C 175.763 175.763 175.846 -0.083 RESID 40 (V): CA 60.612 60.612 61.426 -0.814 RESID 40 (V): CB 34.085 34.085 33.381 0.704 RESID 40 (V): H 8.364 8.364 8.462 -0.098 RESID 41 (S): N 121.067 121.067 118.608 2.459 RESID 41 (S): HA 4.947 4.947 4.869 0.078 RESID 41 (S): C 174.505 174.505 174.026 0.479 RESID 41 (S): CA 57.001 57.001 56.394 0.607 RESID 41 (S): CB 65.504 65.504 64.978 0.526 RESID 41 (S): H 9.297 9.297 8.917 0.380 RESID 42 (K): N 123.812 123.812 124.776 -0.964 RESID 42 (K): HA 4.905 4.905 4.301 0.604 RESID 42 (K): C 175.037 175.037 175.412 -0.375 RESID 42 (K): CA 56.600 56.600 56.242 0.357 RESID 42 (K): CB 32.827 32.827 32.550 0.277 RESID 42 (K): H 8.962 8.962 8.658 0.304 RESID 43 (N): N 115.779 115.779 117.800 -2.021 RESID 43 (N): HA 4.906 4.906 4.746 0.160 RESID 43 (N): C 173.479 173.479 174.500 -1.021 RESID 43 (N): CA 51.840 51.840 52.179 -0.339 RESID 43 (N): CB 40.763 40.763 40.620 0.143 RESID 43 (N): H 8.053 8.053 7.313 0.740 RESID 44 (R): N 124.471 124.471 121.247 3.224 RESID 44 (R): HA 3.217 3.217 4.154 -0.937 RESID 44 (R): C 173.869 173.869 173.428 0.441 RESID 44 (R): CA 54.034 54.034 53.955 0.079 RESID 44 (R): CB 29.917 29.917 30.259 -0.341 RESID 44 (R): H 8.565 8.565 8.378 0.187 RESID 45 (P): HA 4.123 4.123 4.192 -0.069 RESID 45 (P): C 176.434 176.434 175.725 0.709 RESID 45 (P): CA 62.292 62.292 62.141 0.151 RESID 45 (P): CB 32.110 32.110 31.756 0.354 RESID 46 (K): N 122.529 122.529 123.456 -0.927 RESID 46 (K): HA 4.110 4.110 4.090 0.020 RESID 46 (K): C 176.931 176.931 176.533 0.398 RESID 46 (K): CA 57.000 57.000 57.780 -0.780 RESID 46 (K): CB 33.095 33.095 33.092 0.003 RESID 46 (K): H 8.470 8.470 8.478 -0.008 RESID 47 (N): N 117.122 117.122 118.854 -1.732 RESID 47 (N): HA 4.589 4.589 4.797 -0.208 RESID 47 (N): C 174.011 174.011 173.780 0.231 RESID 47 (N): CA 53.493 53.493 52.990 0.503 RESID 47 (N): CB 37.868 37.868 37.962 -0.094 RESID 47 (N): H 8.745 8.745 8.327 0.418 RESID 48 (A): N 119.908 119.908 123.240 -3.332 RESID 48 (A): HA 4.609 4.609 4.518 0.091 RESID 48 (A): C 176.506 176.506 175.831 0.675 RESID 48 (A): CA 51.136 51.136 51.873 -0.737 RESID 48 (A): CB 22.389 22.389 21.401 0.988 RESID 48 (A): H 7.394 7.394 7.665 -0.271 RESID 49 (I): N 123.192 123.192 122.269 0.923 RESID 49 (I): HA 4.140 4.140 4.349 -0.209 RESID 49 (I): C 174.731 174.731 175.167 -0.436 RESID 49 (I): CA 61.597 61.597 60.511 1.086 RESID 49 (I): CB 38.166 38.166 36.685 1.480 RESID 49 (I): H 8.878 8.878 8.743 0.135 RESID 50 (V): N 127.552 127.552 124.619 2.933 RESID 50 (V): HA 5.289 5.289 5.640 -0.351 RESID 50 (V): C 176.411 176.411 175.387 1.024 RESID 50 (V): CA 60.499 60.499 59.757 0.742 RESID 50 (V): CB 33.890 33.890 33.883 0.007 RESID 50 (V): H 8.371 8.371 8.126 0.245 RESID 51 (I): N 126.906 126.906 127.155 -0.249 RESID 51 (I): HA 4.691 4.691 4.430 0.261 RESID 51 (I): C 175.322 175.322 175.219 0.103 RESID 51 (I): CA 59.439 59.439 60.181 -0.742 RESID 51 (I): CB 41.189 41.189 40.859 0.330 RESID 51 (I): H 9.314 9.314 8.721 0.593 RESID 52 (K): N 123.523 123.523 127.310 -3.787 RESID 52 (K): HA 4.686 4.686 4.312 0.374 RESID 52 (K): C 178.237 178.237 177.945 0.292 RESID 52 (K): CA 56.120 56.120 56.565 -0.445 RESID 52 (K): CB 33.392 33.392 33.357 0.035 RESID 52 (K): H 8.737 8.737 8.788 -0.051 RESID 53 (M): N 119.701 119.701 124.405 -4.704 RESID 53 (M): HA 3.908 3.908 4.005 -0.097 RESID 53 (M): C 177.401 177.401 178.229 -0.828 RESID 53 (M): CA 58.725 58.725 59.997 -1.272 RESID 53 (M): CB 33.383 33.383 32.249 1.134 RESID 53 (M): H 8.799 8.799 8.236 0.563 RESID 54 (D): N 113.357 113.357 118.110 -4.753 RESID 54 (D): HA 4.288 4.288 4.354 -0.066 RESID 54 (D): C 176.649 176.649 177.615 -0.966 RESID 54 (D): CA 56.682 56.682 56.642 0.040 RESID 54 (D): CB 40.670 40.670 40.739 -0.069 RESID 54 (D): H 8.262 8.262 8.609 -0.347 RESID 55 (N): N 114.935 114.935 116.255 -1.320 RESID 55 (N): HA 5.001 5.001 4.743 0.258 RESID 55 (N): C 175.032 175.032 175.659 -0.627 RESID 55 (N): CA 52.897 52.897 53.694 -0.797 RESID 55 (N): CB 39.184 39.184 39.398 -0.214 RESID 55 (N): H 7.971 7.971 7.803 0.168 RESID 56 (L): N 120.385 120.385 122.345 -1.960 RESID 56 (L): HA 4.488 4.488 4.388 0.100 RESID 56 (L): C 174.131 174.131 174.755 -0.624 RESID 56 (L): CA 52.912 52.912 52.118 0.794 RESID 56 (L): CB 41.958 41.958 40.505 1.453 RESID 56 (L): H 7.331 7.331 7.449 -0.118 RESID 57 (P): HA 4.617 4.617 4.453 0.164 RESID 57 (P): C 178.627 178.627 177.531 1.096 RESID 57 (P): CA 62.751 62.751 62.673 0.078 RESID 57 (P): CB 32.718 32.718 32.288 0.430 RESID 58 (I): N 125.295 125.295 120.523 4.772 RESID 58 (I): HA 3.783 3.783 3.738 0.045 RESID 58 (I): C 176.776 176.776 177.710 -0.934 RESID 58 (I): CA 64.583 64.583 63.991 0.592 RESID 58 (I): CB 37.959 37.959 37.460 0.499 RESID 58 (I): H 8.882 8.882 8.398 0.484 RESID 59 (E): N 118.869 118.869 119.959 -1.090 RESID 59 (E): HA 4.254 4.254 4.039 0.215 RESID 59 (E): C 179.370 179.370 178.738 0.632 RESID 59 (E): CA 59.757 59.757 59.508 0.249 RESID 59 (E): CB 29.053 29.053 29.017 0.036 RESID 59 (E): H 9.348 9.348 8.583 0.765 RESID 60 (V): N 118.990 118.990 119.987 -0.997 RESID 60 (V): HA 3.772 3.772 3.553 0.219 RESID 60 (V): C 177.451 177.451 177.706 -0.255 RESID 60 (V): CA 65.331 65.331 66.595 -1.264 RESID 60 (V): CB 31.869 31.869 31.389 0.480 RESID 60 (V): H 7.290 7.290 7.517 -0.227 RESID 61 (K): N 120.824 120.824 119.620 1.204 RESID 61 (K): HA 3.782 3.782 3.836 -0.054 RESID 61 (K): C 179.444 179.444 178.722 0.722 RESID 61 (K): CA 61.060 61.060 59.846 1.214 RESID 61 (K): CB 32.196 32.196 31.851 0.345 RESID 61 (K): H 8.043 8.043 7.898 0.145 RESID 62 (D): N 119.231 119.231 120.390 -1.159 RESID 62 (D): HA 4.427 4.427 4.359 0.068 RESID 62 (D): C 178.420 178.420 177.978 0.442 RESID 62 (D): CA 57.851 57.851 57.687 0.164 RESID 62 (D): CB 40.780 40.780 40.659 0.121 RESID 62 (D): H 8.766 8.766 8.233 0.533 RESID 63 (K): N 119.623 119.623 119.536 0.087 RESID 63 (K): HA 4.025 4.025 4.048 -0.023 RESID 63 (K): C 178.866 178.866 179.254 -0.388 RESID 63 (K): CA 59.667 59.667 59.417 0.250 RESID 63 (K): CB 32.929 32.929 32.523 0.406 RESID 63 (K): H 7.391 7.391 7.673 -0.282 RESID 64 (L): N 118.806 118.806 119.355 -0.549 RESID 64 (L): HA 4.216 4.216 3.635 0.581 RESID 64 (L): C 178.793 178.793 178.539 0.254 RESID 64 (L): CA 58.011 58.011 57.808 0.203 RESID 64 (L): CB 42.251 42.251 40.968 1.282 RESID 64 (L): H 8.357 8.357 8.117 0.240 RESID 65 (T): N 115.102 115.102 115.243 -0.141 RESID 65 (T): HA 3.920 3.920 3.713 0.207 RESID 65 (T): C 176.410 176.410 176.329 0.081 RESID 65 (T): CA 66.705 66.705 66.460 0.245 RESID 65 (T): CB 68.876 68.876 68.620 0.257 RESID 65 (T): H 8.343 8.343 8.063 0.280 RESID 66 (R): N 119.405 119.405 118.785 0.620 RESID 66 (R): HA 4.067 4.067 4.129 -0.062 RESID 66 (R): C 177.988 177.988 177.856 0.132 RESID 66 (R): CA 58.961 58.961 58.404 0.557 RESID 66 (R): CB 30.302 30.302 30.267 0.035 RESID 66 (R): H 7.832 7.832 7.988 -0.156 RESID 67 (F): N 117.304 117.304 119.685 -2.381 RESID 67 (F): HA 4.323 4.323 4.427 -0.104 RESID 67 (F): C 177.141 177.141 176.040 1.101 RESID 67 (F): CA 59.989 59.989 60.764 -0.775 RESID 67 (F): CB 39.269 39.269 40.268 -0.999 RESID 67 (F): H 8.190 8.190 8.015 0.175 RESID 68 (F): N 114.297 114.297 113.025 1.272 RESID 68 (F): HA 4.696 4.696 4.931 -0.235 RESID 68 (F): C 175.969 175.969 175.896 0.073 RESID 68 (F): CA 59.112 59.112 57.999 1.113 RESID 68 (F): CB 40.100 40.100 39.690 0.410 RESID 68 (F): H 8.087 8.087 8.017 0.070 RESID 69 (L): N 119.594 119.594 123.479 -3.885 RESID 69 (L): HA 4.476 4.476 4.558 -0.082 RESID 69 (L): C 177.425 177.425 176.536 0.889 RESID 69 (L): CA 55.805 55.805 54.729 1.076 RESID 69 (L): CB 41.399 41.399 41.049 0.350 RESID 69 (L): H 7.823 7.823 7.843 -0.020 RESID 70 (L): N 119.723 119.723 115.970 3.753 RESID 70 (L): HA 4.341 4.341 4.479 -0.138 RESID 70 (L): C 177.443 177.443 177.440 0.003 RESID 70 (L): CA 55.288 55.288 55.293 -0.005 RESID 70 (L): CB 42.205 42.205 41.359 0.846 RESID 70 (L): H 7.905 7.905 7.344 0.561 RESID 71 (E): N 120.533 120.533 120.388 0.145 RESID 71 (E): HA 4.200 4.200 4.381 -0.181 RESID 71 (E): C 176.250 176.250 176.360 -0.110 RESID 71 (E): CA 56.609 56.609 56.269 0.340 RESID 71 (E): CB 30.475 30.475 30.727 -0.252 RESID 71 (E): H 8.244 8.244 7.612 0.632 RESID 72 (H): N 119.783 119.783 122.667 -2.884 RESID 72 (H): HA 4.623 4.623 4.444 0.179 RESID 72 (H): C 174.645 174.645 174.756 -0.111 RESID 72 (H): CA 55.737 55.737 57.138 -1.401 RESID 72 (H): CB 29.901 29.901 29.105 0.796 RESID 72 (H): H 8.403 8.403 8.644 -0.241 RESID 73 (H): N 120.199 120.199 122.070 -1.871 RESID 73 (H): HA 4.625 4.625 4.622 0.003 RESID 73 (H): C 174.552 174.552 174.587 -0.035 RESID 73 (H): CA 55.754 55.754 54.696 1.058 RESID 73 (H): CB 29.976 29.976 32.348 -2.372 RESID 73 (H): H 8.539 8.539 8.404 0.135 RESID 74 (H): N 120.457 120.457 119.864 0.593 RESID 74 (H): HA 4.655 4.655 4.598 0.057 RESID 74 (H): C 174.638 174.638 175.637 -0.999 RESID 74 (H): CA 55.771 55.771 56.177 -0.406 RESID 74 (H): CB 29.916 29.916 29.488 0.428 RESID 74 (H): H 8.681 8.681 8.790 -0.109 RESID 75 (H): N 120.782 120.782 123.276 -2.494 RESID 75 (H): HA 4.671 4.671 4.402 0.269 RESID 75 (H): C 174.525 174.525 174.420 0.105 RESID 75 (H): CA 55.758 55.758 57.821 -2.063 RESID 75 (H): CB 29.934 29.934 30.529 -0.595 RESID 75 (H): H 8.755 8.755 8.582 0.173 RESID 76 (H): N 120.737 120.737 116.244 4.493 RESID 76 (H): HA 4.666 4.666 4.852 -0.186 RESID 76 (H): C 173.873 173.873 174.368 -0.495 RESID 76 (H): CA 55.921 55.921 55.751 0.170 RESID 76 (H): CB 29.848 29.848 31.133 -1.285 RESID 76 (H): H 8.693 8.693 8.330 0.363 N HA C CA CB H RESID 3 (K): -1.786 -0.073 0.777 0.768 -0.374 0.019 RESID 4 (H): -0.720 0.188 0.999 0.111 0.407 -0.242 RESID 5 (G): -1.595 ----- 0.601 0.261 ----- 0.621 RESID 6 (K): 0.199 -0.267 -0.491 2.233 -0.693 0.115 RESID 7 (Y): -2.893 0.334 0.027 -0.861 2.436 -0.284 RESID 8 (V): -2.834 0.344 -0.170 0.465 0.399 0.114 RESID 9 (Y): 1.021 0.058 -0.846 0.570 -0.074 0.651 RESID 10 (I): -1.405 0.353 -0.093 0.413 0.797 0.452 RESID 11 (D): -1.570 0.455 -0.549 -0.358 1.378 -0.130 RESID 12 (L): 1.582 0.449 -1.338 -0.439 -1.771 0.116 RESID 13 (N): 1.574 0.225 -0.682 -0.270 0.698 1.361 RESID 14 (N): -2.395 -0.018 0.251 -0.998 0.571 -0.239 RESID 15 (G): 3.629 ----- -0.015 0.083 ----- 0.432 RESID 16 (K): -0.809 -0.035 1.074 -0.147 -0.272 0.025 RESID 17 (Y): -0.350 0.760 1.262 -0.878 -0.397 -0.081 RESID 18 (V): -0.328 0.828 0.020 -0.760 0.682 0.486 RESID 19 (K): 0.061 -0.665 1.064 1.742 0.191 0.064 RESID 20 (V): 4.419 0.496 -0.094 1.551 -0.225 0.731 RESID 21 (R): -1.891 -0.056 -0.344 -0.125 2.084 0.425 RESID 22 (I): -3.084 0.562 1.333 0.788 2.244 -0.472 RESID 23 (L): -0.579 0.289 0.742 -0.315 2.239 0.010 RESID 24 (K): -3.881 0.016 0.646 0.954 0.455 -0.190 RESID 25 (S): -6.783 -0.253 0.374 -0.237 1.363 -0.414 RESID 26 (R): -2.144 -0.201 -0.510 -0.342 0.590 0.749 RESID 27 (D): 0.170 0.175 -0.498 -1.638 0.791 -0.013 RESID 28 (D): -0.061 -0.015 0.076 -0.050 -1.456 0.080 RESID 29 (N): 2.288 0.049 1.724 -0.053 -0.506 0.017 RESID 30 (S): -1.948 -0.244 1.558 -0.011 0.327 -0.219 RESID 31 (V): -2.927 -0.067 1.227 0.910 0.616 0.351 RESID 32 (E): -3.449 -0.573 -0.088 1.678 0.966 0.038 RESID 33 (K): -5.794 -0.008 -0.886 0.378 0.871 -0.432 RESID 34 (Y): -0.826 0.213 -1.174 -0.851 0.396 -0.033 RESID 35 (V): 2.651 0.326 -1.518 -0.543 0.041 1.043 RESID 36 (L): 2.354 -0.193 0.764 0.016 0.379 0.237 RESID 37 (T): -1.636 0.412 -1.648 -1.208 1.179 -0.437 RESID 38 (S): -9.591 0.018 1.014 1.099 0.089 -0.164 RESID 39 (H): 2.637 0.581 -0.811 0.465 0.166 0.682 RESID 40 (V): 1.375 0.717 -0.083 -0.814 0.704 -0.098 RESID 41 (S): 2.459 0.078 0.479 0.607 0.526 0.380 RESID 42 (K): -0.964 0.604 -0.375 0.357 0.277 0.304 RESID 43 (N): -2.021 0.160 -1.021 -0.339 0.143 0.740 RESID 44 (R): 3.224 -0.937 0.441 0.079 -0.341 0.187 RESID 45 (P): ----- -0.069 0.709 0.151 0.354 ----- RESID 46 (K): -0.927 0.020 0.398 -0.780 0.003 -0.008 RESID 47 (N): -1.732 -0.208 0.231 0.503 -0.094 0.418 RESID 48 (A): -3.332 0.091 0.675 -0.737 0.988 -0.271 RESID 49 (I): 0.923 -0.209 -0.436 1.086 1.480 0.135 RESID 50 (V): 2.933 -0.351 1.024 0.742 0.007 0.245 RESID 51 (I): -0.249 0.261 0.103 -0.742 0.330 0.593 RESID 52 (K): -3.787 0.374 0.292 -0.445 0.035 -0.051 RESID 53 (M): -4.704 -0.097 -0.828 -1.272 1.134 0.563 RESID 54 (D): -4.753 -0.066 -0.966 0.040 -0.069 -0.347 RESID 55 (N): -1.320 0.258 -0.627 -0.797 -0.214 0.168 RESID 56 (L): -1.960 0.100 -0.624 0.794 1.453 -0.118 RESID 57 (P): ----- 0.164 1.096 0.078 0.430 ----- RESID 58 (I): 4.772 0.045 -0.934 0.592 0.499 0.484 RESID 59 (E): -1.090 0.215 0.632 0.249 0.036 0.765 RESID 60 (V): -0.997 0.219 -0.255 -1.264 0.480 -0.227 RESID 61 (K): 1.204 -0.054 0.722 1.214 0.345 0.145 RESID 62 (D): -1.159 0.068 0.442 0.164 0.121 0.533 RESID 63 (K): 0.087 -0.023 -0.388 0.250 0.406 -0.282 RESID 64 (L): -0.549 0.581 0.254 0.203 1.282 0.240 RESID 65 (T): -0.141 0.207 0.081 0.245 0.257 0.280 RESID 66 (R): 0.620 -0.062 0.132 0.557 0.035 -0.156 RESID 67 (F): -2.381 -0.104 1.101 -0.775 -0.999 0.175 RESID 68 (F): 1.272 -0.235 0.073 1.113 0.410 0.070 RESID 69 (L): -3.885 -0.082 0.889 1.076 0.350 -0.020 RESID 70 (L): 3.753 -0.138 0.003 -0.005 0.846 0.561 RESID 71 (E): 0.145 -0.181 -0.110 0.340 -0.252 0.632 RESID 72 (H): -2.884 0.179 -0.111 -1.401 0.796 -0.241 RESID 73 (H): -1.871 0.003 -0.035 1.058 -2.372 0.135 RESID 74 (H): 0.593 0.057 -0.999 -0.406 0.428 -0.109 RESID 75 (H): -2.494 0.269 0.105 -2.063 -0.595 0.173 RESID 76 (H): 4.493 -0.186 -0.495 0.170 -1.285 0.363 DATA CS_STAT_INFO N RMS: 2.753 ppm Count: 72 Average Difference: 0.751 +/- 2.667 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 77 Average Difference: -0.078 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 0.765 ppm Count: 75 Average Difference: -0.086 +/- 0.765 ppm DATA CS_STAT_INFO CA RMS: 0.820 ppm Count: 75 Average Difference: -0.063 +/- 0.824 ppm DATA CS_STAT_INFO CB RMS: 0.899 ppm Count: 73 Average Difference: -0.332 +/- 0.841 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 72 Average Difference: -0.164 +/- 0.374 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.435 4.435 4.482 -0.047 RESID 2 (L): C 176.773 176.773 176.295 0.478 RESID 2 (L): CA 55.299 55.299 54.375 0.924 RESID 2 (L): CB 42.529 42.529 41.595 0.934 RESID 3 (K): N 123.220 123.220 123.642 -0.422 RESID 3 (K): HA 4.325 4.325 4.406 -0.081 RESID 3 (K): C 176.224 176.224 176.258 -0.034 RESID 3 (K): CA 56.344 56.344 55.804 0.540 RESID 3 (K): CB 33.335 33.335 33.450 -0.115 RESID 3 (K): H 8.520 8.520 8.395 0.125 RESID 4 (H): N 119.727 119.727 119.423 0.304 RESID 4 (H): HA 4.721 4.721 4.636 0.085 RESID 4 (H): C 175.318 175.318 175.198 0.120 RESID 4 (H): CA 55.941 55.941 56.415 -0.474 RESID 4 (H): CB 30.636 30.636 30.971 -0.335 RESID 4 (H): H 8.486 8.486 8.539 -0.053 RESID 5 (G): N 110.318 110.318 106.274 4.044 RESID 5 (G): C 172.966 172.966 171.931 1.035 RESID 5 (G): CA 45.146 45.146 45.078 0.068 RESID 5 (G): H 8.602 8.602 7.834 0.768 RESID 6 (K): N 120.808 120.808 122.218 -1.410 RESID 6 (K): HA 4.438 4.438 4.759 -0.321 RESID 6 (K): C 175.168 175.168 174.052 1.116 RESID 6 (K): CA 56.179 56.179 52.959 3.220 RESID 6 (K): CB 34.277 34.277 35.893 -1.616 RESID 6 (K): H 8.275 8.275 8.032 0.243 RESID 7 (Y): N 118.666 118.666 118.955 -0.289 RESID 7 (Y): HA 5.513 5.513 5.685 -0.172 RESID 7 (Y): C 176.004 176.004 176.290 -0.286 RESID 7 (Y): CA 56.971 56.971 57.440 -0.469 RESID 7 (Y): CB 41.032 41.032 39.813 1.219 RESID 7 (Y): H 8.351 8.351 8.538 -0.187 RESID 8 (V): N 115.920 115.920 117.644 -1.724 RESID 8 (V): HA 4.860 4.860 4.943 -0.083 RESID 8 (V): C 173.220 173.220 173.583 -0.363 RESID 8 (V): CA 59.694 59.694 59.482 0.212 RESID 8 (V): CB 35.246 35.246 35.079 0.167 RESID 8 (V): H 9.057 9.057 9.089 -0.032 RESID 9 (Y): N 118.786 118.786 117.367 1.419 RESID 9 (Y): HA 5.515 5.515 5.646 -0.132 RESID 9 (Y): C 175.072 175.072 175.872 -0.800 RESID 9 (Y): CA 56.576 56.576 56.018 0.558 RESID 9 (Y): CB 41.532 41.532 42.377 -0.845 RESID 9 (Y): H 9.117 9.117 8.752 0.365 RESID 10 (I): N 121.376 121.376 121.820 -0.444 RESID 10 (I): HA 4.887 4.887 4.862 0.025 RESID 10 (I): C 176.044 176.044 176.118 -0.074 RESID 10 (I): CA 58.948 58.948 58.170 0.778 RESID 10 (I): CB 38.537 38.537 38.306 0.231 RESID 10 (I): H 9.514 9.514 8.891 0.623 RESID 11 (D): N 126.501 126.501 127.928 -1.427 RESID 11 (D): HA 4.390 4.390 4.346 0.044 RESID 11 (D): C 175.850 175.850 176.605 -0.755 RESID 11 (D): CA 53.377 53.377 54.023 -0.646 RESID 11 (D): CB 41.808 41.808 40.434 1.374 RESID 11 (D): H 8.676 8.676 8.748 -0.072 RESID 12 (L): N 127.505 127.505 125.459 2.046 RESID 12 (L): HA 4.319 4.319 4.095 0.224 RESID 12 (L): C 176.132 176.132 177.222 -1.090 RESID 12 (L): CA 55.439 55.439 55.612 -0.173 RESID 12 (L): CB 40.312 40.312 42.221 -1.909 RESID 12 (L): H 7.692 7.692 7.678 0.014 RESID 13 (N): N 114.351 114.351 113.491 0.860 RESID 13 (N): HA 4.391 4.391 4.218 0.173 RESID 13 (N): C 174.440 174.440 174.682 -0.242 RESID 13 (N): CA 54.482 54.482 54.738 -0.256 RESID 13 (N): CB 37.861 37.861 37.943 -0.082 RESID 13 (N): H 9.187 9.187 7.618 1.569 RESID 14 (N): N 115.057 115.057 116.651 -1.594 RESID 14 (N): HA 4.779 4.779 4.731 0.048 RESID 14 (N): C 176.213 176.213 175.047 1.166 RESID 14 (N): CA 52.149 52.149 52.913 -0.764 RESID 14 (N): CB 38.727 38.727 38.071 0.656 RESID 14 (N): H 7.737 7.737 8.069 -0.332 RESID 15 (G): N 110.453 110.453 105.215 5.238 RESID 15 (G): C 172.968 172.968 173.037 -0.069 RESID 15 (G): CA 45.136 45.136 45.209 -0.073 RESID 15 (G): H 8.744 8.744 8.291 0.453 RESID 16 (K): N 116.557 116.557 117.905 -1.348 RESID 16 (K): HA 4.992 4.992 4.860 0.132 RESID 16 (K): C 175.214 175.214 173.981 1.233 RESID 16 (K): CA 54.653 54.653 54.724 -0.071 RESID 16 (K): CB 35.359 35.359 35.626 -0.267 RESID 16 (K): H 7.559 7.559 7.048 0.511 RESID 17 (Y): N 117.020 117.020 117.131 -0.111 RESID 17 (Y): HA 5.551 5.551 5.002 0.549 RESID 17 (Y): C 175.491 175.491 174.450 1.041 RESID 17 (Y): CA 56.255 56.255 57.435 -1.180 RESID 17 (Y): CB 42.270 42.270 42.834 -0.564 RESID 17 (Y): H 8.577 8.577 8.734 -0.157 RESID 18 (V): N 121.032 121.032 121.478 -0.446 RESID 18 (V): HA 5.027 5.027 4.383 0.644 RESID 18 (V): C 174.046 174.046 174.235 -0.189 RESID 18 (V): CA 59.711 59.711 60.480 -0.769 RESID 18 (V): CB 35.076 35.076 34.624 0.452 RESID 18 (V): H 8.829 8.829 8.506 0.323 RESID 19 (K): N 130.251 130.251 129.625 0.626 RESID 19 (K): HA 4.055 4.055 4.443 -0.388 RESID 19 (K): C 175.628 175.628 175.338 0.290 RESID 19 (K): CA 56.975 56.975 55.329 1.646 RESID 19 (K): CB 33.380 33.380 32.787 0.593 RESID 19 (K): H 8.388 8.388 7.921 0.467 RESID 20 (V): N 127.530 127.530 125.465 2.065 RESID 20 (V): HA 4.946 4.946 4.365 0.581 RESID 20 (V): C 173.581 173.581 174.040 -0.459 RESID 20 (V): CA 60.483 60.483 59.531 0.952 RESID 20 (V): CB 35.665 35.665 36.278 -0.613 RESID 20 (V): H 9.428 9.428 8.922 0.506 RESID 21 (R): N 125.804 125.804 127.264 -1.460 RESID 21 (R): HA 4.716 4.716 4.598 0.118 RESID 21 (R): C 174.905 174.905 175.311 -0.406 RESID 21 (R): CA 54.864 54.864 54.708 0.156 RESID 21 (R): CB 32.881 32.881 30.838 2.042 RESID 21 (R): H 9.084 9.084 8.502 0.582 RESID 22 (I): N 124.167 124.167 127.222 -3.055 RESID 22 (I): HA 4.624 4.624 4.244 0.380 RESID 22 (I): C 175.887 175.887 174.978 0.909 RESID 22 (I): CA 59.717 59.717 59.299 0.418 RESID 22 (I): CB 38.699 38.699 36.654 2.045 RESID 22 (I): H 8.554 8.554 8.967 -0.413 RESID 23 (L): N 128.981 128.981 130.271 -1.290 RESID 23 (L): HA 4.663 4.663 4.938 -0.275 RESID 23 (L): C 176.174 176.174 176.366 -0.192 RESID 23 (L): CA 53.897 53.897 53.640 0.257 RESID 23 (L): CB 43.556 43.556 41.566 1.990 RESID 23 (L): H 8.835 8.835 8.946 -0.111 RESID 24 (K): N 122.797 122.797 126.196 -3.399 RESID 24 (K): HA 4.568 4.568 4.453 0.115 RESID 24 (K): C 176.407 176.407 175.956 0.451 RESID 24 (K): CA 55.808 55.808 56.109 -0.301 RESID 24 (K): CB 34.082 34.082 33.268 0.814 RESID 24 (K): H 8.566 8.566 8.839 -0.273 RESID 25 (S): N 118.453 118.453 121.586 -3.133 RESID 25 (S): HA 4.477 4.477 4.877 -0.400 RESID 25 (S): C 175.038 175.038 173.998 1.040 RESID 25 (S): CA 58.146 58.146 57.147 0.999 RESID 25 (S): CB 63.977 63.977 62.871 1.106 RESID 25 (S): H 8.668 8.668 9.017 -0.349 RESID 26 (R): N 123.008 123.008 124.558 -1.550 RESID 26 (R): HA 4.284 4.284 4.356 -0.072 RESID 26 (R): C 176.640 176.640 176.508 0.132 RESID 26 (R): CA 57.171 57.171 58.397 -1.226 RESID 26 (R): CB 30.748 30.748 30.479 0.269 RESID 26 (R): H 8.667 8.667 8.087 0.580 RESID 27 (D): N 118.281 118.281 117.778 0.503 RESID 27 (D): HA 4.598 4.598 4.430 0.168 RESID 27 (D): C 176.028 176.028 177.163 -1.135 RESID 27 (D): CA 54.657 54.657 57.030 -2.373 RESID 27 (D): CB 41.416 41.416 40.582 0.834 RESID 27 (D): H 8.246 8.246 8.475 -0.229 RESID 28 (D): N 118.646 118.646 117.392 1.254 RESID 28 (D): HA 4.563 4.563 4.493 0.070 RESID 28 (D): C 176.165 176.165 176.186 -0.021 RESID 28 (D): CA 54.822 54.822 55.642 -0.821 RESID 28 (D): CB 41.150 41.150 41.855 -0.705 RESID 28 (D): H 8.034 8.034 7.937 0.097 RESID 29 (N): N 117.519 117.519 115.730 1.789 RESID 29 (N): HA 4.734 4.734 4.728 0.006 RESID 29 (N): C 175.116 175.116 173.702 1.414 RESID 29 (N): CA 53.951 53.951 53.896 0.055 RESID 29 (N): CB 38.779 38.779 39.835 -1.056 RESID 29 (N): H 8.473 8.473 7.830 0.643 RESID 30 (S): N 114.910 114.910 116.261 -1.351 RESID 30 (S): HA 4.493 4.493 4.655 -0.162 RESID 30 (S): C 174.235 174.235 172.973 1.262 RESID 30 (S): CA 58.669 58.669 58.620 0.049 RESID 30 (S): CB 64.403 64.403 63.975 0.428 RESID 30 (S): H 8.206 8.206 8.404 -0.198 RESID 31 (V): N 121.640 121.640 123.816 -2.176 RESID 31 (V): HA 4.090 4.090 4.258 -0.168 RESID 31 (V): C 175.873 175.873 174.187 1.686 RESID 31 (V): CA 62.939 62.939 61.721 1.218 RESID 31 (V): CB 32.878 32.878 34.411 -1.533 RESID 31 (V): H 8.242 8.242 8.199 0.043 RESID 32 (E): N 125.144 125.144 127.021 -1.877 RESID 32 (E): HA 4.417 4.417 5.071 -0.654 RESID 32 (E): C 175.532 175.532 175.276 0.256 RESID 32 (E): CA 56.886 56.886 55.030 1.856 RESID 32 (E): CB 31.059 31.059 31.817 -0.758 RESID 32 (E): H 8.679 8.679 8.592 0.087 RESID 33 (K): N 120.222 120.222 122.957 -2.735 RESID 33 (K): HA 4.574 4.574 4.427 0.147 RESID 33 (K): C 174.194 174.194 174.746 -0.552 RESID 33 (K): CA 55.324 55.324 53.477 1.847 RESID 33 (K): CB 35.258 35.258 34.600 0.658 RESID 33 (K): H 8.229 8.229 8.667 -0.438 RESID 34 (Y): N 121.014 121.014 116.758 4.256 RESID 34 (Y): HA 4.910 4.910 5.131 -0.221 RESID 34 (Y): C 175.667 175.667 176.280 -0.613 RESID 34 (Y): CA 56.984 56.984 56.965 0.019 RESID 34 (Y): CB 40.036 40.036 41.286 -1.250 RESID 34 (Y): H 8.552 8.552 8.240 0.312 RESID 35 (V): N 124.624 124.624 121.090 3.534 RESID 35 (V): HA 4.301 4.301 4.003 0.298 RESID 35 (V): C 175.490 175.490 176.442 -0.952 RESID 35 (V): CA 61.869 61.869 62.403 -0.534 RESID 35 (V): CB 33.510 33.510 33.126 0.384 RESID 35 (V): H 9.337 9.337 8.267 1.070 RESID 36 (L): N 127.814 127.814 125.539 2.275 RESID 36 (L): HA 4.326 4.326 4.455 -0.129 RESID 36 (L): C 177.355 177.355 177.095 0.260 RESID 36 (L): CA 56.612 56.612 55.554 1.058 RESID 36 (L): CB 41.899 41.899 40.787 1.112 RESID 36 (L): H 8.845 8.845 8.424 0.421 RESID 37 (T): N 112.016 112.016 114.320 -2.304 RESID 37 (T): HA 4.904 4.904 4.225 0.679 RESID 37 (T): C 173.228 173.228 174.184 -0.956 RESID 37 (T): CA 61.023 61.023 61.015 0.008 RESID 37 (T): CB 70.829 70.829 69.339 1.490 RESID 37 (T): H 7.374 7.374 7.532 -0.158 RESID 38 (S): N 111.049 111.049 118.011 -6.962 RESID 38 (S): HA 4.635 4.635 4.753 -0.118 RESID 38 (S): C 174.606 174.606 173.218 1.388 RESID 38 (S): CA 57.957 57.957 57.209 0.748 RESID 38 (S): CB 63.849 63.849 63.621 0.228 RESID 38 (S): H 8.387 8.387 8.272 0.115 RESID 39 (H): N 122.230 122.230 122.741 -0.511 RESID 39 (H): HA 4.768 4.768 4.295 0.473 RESID 39 (H): C 173.143 173.143 174.424 -1.281 RESID 39 (H): CA 56.328 56.328 56.137 0.191 RESID 39 (H): CB 29.938 29.938 29.102 0.836 RESID 39 (H): H 8.424 8.424 7.449 0.975 RESID 40 (V): N 126.582 126.582 121.284 5.298 RESID 40 (V): HA 4.915 4.915 4.471 0.444 RESID 40 (V): C 175.763 175.763 175.134 0.629 RESID 40 (V): CA 60.612 60.612 60.706 -0.094 RESID 40 (V): CB 34.085 34.085 32.487 1.598 RESID 40 (V): H 8.364 8.364 8.025 0.339 RESID 41 (S): N 121.067 121.067 118.343 2.724 RESID 41 (S): HA 4.947 4.947 4.856 0.091 RESID 41 (S): C 174.505 174.505 174.539 -0.034 RESID 41 (S): CA 57.001 57.001 56.179 0.822 RESID 41 (S): CB 65.504 65.504 65.228 0.276 RESID 41 (S): H 9.297 9.297 9.120 0.177 RESID 42 (K): N 123.812 123.812 126.472 -2.660 RESID 42 (K): HA 4.905 4.905 4.333 0.572 RESID 42 (K): C 175.037 175.037 175.496 -0.459 RESID 42 (K): CA 56.600 56.600 56.206 0.394 RESID 42 (K): CB 32.827 32.827 31.785 1.042 RESID 42 (K): H 8.962 8.962 8.697 0.265 RESID 43 (N): N 115.779 115.779 119.188 -3.409 RESID 43 (N): HA 4.906 4.906 4.827 0.079 RESID 43 (N): C 173.479 173.479 173.958 -0.479 RESID 43 (N): CA 51.840 51.840 52.400 -0.560 RESID 43 (N): CB 40.763 40.763 41.612 -0.849 RESID 43 (N): H 8.053 8.053 7.408 0.645 RESID 44 (R): N 124.471 124.471 121.499 2.972 RESID 44 (R): HA 3.217 3.217 4.305 -1.088 RESID 44 (R): C 173.869 173.869 173.914 -0.045 RESID 44 (R): CA 54.034 54.034 53.829 0.205 RESID 44 (R): CB 29.917 29.917 30.112 -0.195 RESID 44 (R): H 8.565 8.565 8.355 0.210 RESID 45 (P): HA 4.123 4.123 4.286 -0.163 RESID 45 (P): C 176.434 176.434 176.790 -0.356 RESID 45 (P): CA 62.292 62.292 62.213 0.079 RESID 45 (P): CB 32.110 32.110 31.960 0.150 RESID 46 (K): N 122.529 122.529 124.364 -1.835 RESID 46 (K): HA 4.110 4.110 4.014 0.096 RESID 46 (K): C 176.931 176.931 176.975 -0.044 RESID 46 (K): CA 57.000 57.000 57.943 -0.943 RESID 46 (K): CB 33.095 33.095 32.807 0.288 RESID 46 (K): H 8.470 8.470 8.381 0.089 RESID 47 (N): N 117.122 117.122 119.168 -2.046 RESID 47 (N): HA 4.589 4.589 4.828 -0.239 RESID 47 (N): C 174.011 174.011 173.663 0.348 RESID 47 (N): CA 53.493 53.493 52.440 1.053 RESID 47 (N): CB 37.868 37.868 37.766 0.102 RESID 47 (N): H 8.745 8.745 8.126 0.619 RESID 48 (A): N 119.908 119.908 125.336 -5.428 RESID 48 (A): HA 4.609 4.609 4.625 -0.016 RESID 48 (A): C 176.506 176.506 175.451 1.055 RESID 48 (A): CA 51.136 51.136 51.468 -0.332 RESID 48 (A): CB 22.389 22.389 21.147 1.242 RESID 48 (A): H 7.394 7.394 7.757 -0.363 RESID 49 (I): N 123.192 123.192 122.162 1.030 RESID 49 (I): HA 4.140 4.140 4.484 -0.344 RESID 49 (I): C 174.731 174.731 175.216 -0.485 RESID 49 (I): CA 61.597 61.597 59.925 1.672 RESID 49 (I): CB 38.166 38.166 38.045 0.121 RESID 49 (I): H 8.878 8.878 8.719 0.159 RESID 50 (V): N 127.552 127.552 123.264 4.288 RESID 50 (V): HA 5.289 5.289 5.559 -0.270 RESID 50 (V): C 176.411 176.411 175.489 0.922 RESID 50 (V): CA 60.499 60.499 60.120 0.379 RESID 50 (V): CB 33.890 33.890 33.604 0.286 RESID 50 (V): H 8.371 8.371 8.392 -0.021 RESID 51 (I): N 126.906 126.906 127.224 -0.318 RESID 51 (I): HA 4.691 4.691 4.454 0.237 RESID 51 (I): C 175.322 175.322 175.196 0.126 RESID 51 (I): CA 59.439 59.439 60.248 -0.809 RESID 51 (I): CB 41.189 41.189 40.607 0.582 RESID 51 (I): H 9.314 9.314 9.195 0.119 RESID 52 (K): N 123.523 123.523 127.465 -3.942 RESID 52 (K): HA 4.686 4.686 4.409 0.277 RESID 52 (K): C 178.237 178.237 177.879 0.358 RESID 52 (K): CA 56.120 56.120 56.204 -0.084 RESID 52 (K): CB 33.392 33.392 33.542 -0.150 RESID 52 (K): H 8.737 8.737 8.859 -0.122 RESID 53 (M): N 119.701 119.701 123.543 -3.842 RESID 53 (M): HA 3.908 3.908 4.066 -0.158 RESID 53 (M): C 177.401 177.401 178.304 -0.903 RESID 53 (M): CA 58.725 58.725 59.576 -0.851 RESID 53 (M): CB 33.383 33.383 32.274 1.109 RESID 53 (M): H 8.799 8.799 8.473 0.326 RESID 54 (D): N 113.357 113.357 119.628 -6.271 RESID 54 (D): HA 4.288 4.288 4.348 -0.060 RESID 54 (D): C 176.649 176.649 177.295 -0.646 RESID 54 (D): CA 56.682 56.682 56.876 -0.194 RESID 54 (D): CB 40.670 40.670 40.787 -0.117 RESID 54 (D): H 8.262 8.262 8.662 -0.400 RESID 55 (N): N 114.935 114.935 115.831 -0.896 RESID 55 (N): HA 5.001 5.001 4.764 0.237 RESID 55 (N): C 175.032 175.032 175.162 -0.130 RESID 55 (N): CA 52.897 52.897 53.354 -0.457 RESID 55 (N): CB 39.184 39.184 39.735 -0.551 RESID 55 (N): H 7.971 7.971 8.001 -0.030 RESID 56 (L): N 120.385 120.385 123.482 -3.097 RESID 56 (L): HA 4.488 4.488 4.511 -0.023 RESID 56 (L): C 174.131 174.131 174.783 -0.652 RESID 56 (L): CA 52.912 52.912 52.074 0.838 RESID 56 (L): CB 41.958 41.958 41.614 0.345 RESID 56 (L): H 7.331 7.331 7.439 -0.108 RESID 57 (P): HA 4.617 4.617 4.536 0.081 RESID 57 (P): C 178.627 178.627 177.734 0.893 RESID 57 (P): CA 62.751 62.751 62.599 0.152 RESID 57 (P): CB 32.718 32.718 32.425 0.293 RESID 58 (I): N 125.295 125.295 120.034 5.261 RESID 58 (I): HA 3.783 3.783 3.716 0.067 RESID 58 (I): C 176.776 176.776 177.698 -0.922 RESID 58 (I): CA 64.583 64.583 63.933 0.650 RESID 58 (I): CB 37.959 37.959 37.296 0.663 RESID 58 (I): H 8.882 8.882 8.440 0.442 RESID 59 (E): N 118.869 118.869 120.593 -1.724 RESID 59 (E): HA 4.254 4.254 3.984 0.270 RESID 59 (E): C 179.370 179.370 178.753 0.617 RESID 59 (E): CA 59.757 59.757 59.598 0.159 RESID 59 (E): CB 29.053 29.053 29.238 -0.185 RESID 59 (E): H 9.348 9.348 8.535 0.813 RESID 60 (V): N 118.990 118.990 119.341 -0.351 RESID 60 (V): HA 3.772 3.772 3.698 0.074 RESID 60 (V): C 177.451 177.451 177.849 -0.398 RESID 60 (V): CA 65.331 65.331 65.598 -0.267 RESID 60 (V): CB 31.869 31.869 30.964 0.905 RESID 60 (V): H 7.290 7.290 7.600 -0.310 RESID 61 (K): N 120.824 120.824 120.207 0.617 RESID 61 (K): HA 3.782 3.782 3.889 -0.107 RESID 61 (K): C 179.444 179.444 178.725 0.719 RESID 61 (K): CA 61.060 61.060 60.211 0.849 RESID 61 (K): CB 32.196 32.196 31.884 0.312 RESID 61 (K): H 8.043 8.043 7.970 0.073 RESID 62 (D): N 119.231 119.231 119.898 -0.667 RESID 62 (D): HA 4.427 4.427 4.373 0.054 RESID 62 (D): C 178.420 178.420 178.099 0.321 RESID 62 (D): CA 57.851 57.851 57.531 0.320 RESID 62 (D): CB 40.780 40.780 40.716 0.064 RESID 62 (D): H 8.766 8.766 8.304 0.462 RESID 63 (K): N 119.623 119.623 119.592 0.031 RESID 63 (K): HA 4.025 4.025 4.064 -0.039 RESID 63 (K): C 178.866 178.866 179.287 -0.421 RESID 63 (K): CA 59.667 59.667 58.900 0.767 RESID 63 (K): CB 32.929 32.929 32.107 0.822 RESID 63 (K): H 7.391 7.391 7.504 -0.113 RESID 64 (L): N 118.806 118.806 119.095 -0.289 RESID 64 (L): HA 4.216 4.216 3.927 0.289 RESID 64 (L): C 178.793 178.793 178.745 0.048 RESID 64 (L): CA 58.011 58.011 57.753 0.258 RESID 64 (L): CB 42.251 42.251 41.241 1.010 RESID 64 (L): H 8.357 8.357 8.281 0.076 RESID 65 (T): N 115.102 115.102 115.800 -0.698 RESID 65 (T): HA 3.920 3.920 3.671 0.249 RESID 65 (T): C 176.410 176.410 176.394 0.016 RESID 65 (T): CA 66.705 66.705 66.941 -0.236 RESID 65 (T): CB 68.876 68.876 68.550 0.326 RESID 65 (T): H 8.343 8.343 7.952 0.391 RESID 66 (R): N 119.405 119.405 119.677 -0.272 RESID 66 (R): HA 4.067 4.067 4.067 0.000 RESID 66 (R): C 177.988 177.988 177.815 0.173 RESID 66 (R): CA 58.961 58.961 59.208 -0.247 RESID 66 (R): CB 30.302 30.302 30.138 0.164 RESID 66 (R): H 7.832 7.832 8.185 -0.353 RESID 67 (F): N 117.304 117.304 119.030 -1.726 RESID 67 (F): HA 4.323 4.323 4.434 -0.111 RESID 67 (F): C 177.141 177.141 176.318 0.823 RESID 67 (F): CA 59.989 59.989 60.626 -0.637 RESID 67 (F): CB 39.269 39.269 40.334 -1.065 RESID 67 (F): H 8.190 8.190 7.845 0.345 RESID 68 (F): N 114.297 114.297 113.070 1.227 RESID 68 (F): HA 4.696 4.696 4.726 -0.030 RESID 68 (F): C 175.969 175.969 175.885 0.084 RESID 68 (F): CA 59.112 59.112 57.890 1.222 RESID 68 (F): CB 40.100 40.100 39.534 0.566 RESID 68 (F): H 8.087 8.087 8.075 0.012 RESID 69 (L): N 119.594 119.594 122.404 -2.810 RESID 69 (L): HA 4.476 4.476 4.462 0.014 RESID 69 (L): C 177.425 177.425 177.492 -0.067 RESID 69 (L): CA 55.805 55.805 54.457 1.348 RESID 69 (L): CB 41.399 41.399 41.132 0.267 RESID 69 (L): H 7.823 7.823 7.612 0.211 RESID 70 (L): N 119.723 119.723 120.560 -0.837 RESID 70 (L): HA 4.341 4.341 4.042 0.299 RESID 70 (L): C 177.443 177.443 177.562 -0.119 RESID 70 (L): CA 55.288 55.288 57.611 -2.323 RESID 70 (L): CB 42.205 42.205 41.859 0.346 RESID 70 (L): H 7.905 7.905 7.488 0.417 RESID 71 (E): N 120.533 120.533 118.329 2.204 RESID 71 (E): HA 4.200 4.200 4.244 -0.044 RESID 71 (E): C 176.250 176.250 175.401 0.849 RESID 71 (E): CA 56.609 56.609 55.752 0.857 RESID 71 (E): CB 30.475 30.475 30.060 0.415 RESID 71 (E): H 8.244 8.244 7.536 0.708 RESID 72 (H): N 119.783 119.783 123.644 -3.861 RESID 72 (H): HA 4.623 4.623 4.964 -0.341 RESID 72 (H): C 174.645 174.645 173.610 1.035 RESID 72 (H): CA 55.737 55.737 54.452 1.286 RESID 72 (H): CB 29.901 29.901 29.079 0.822 RESID 72 (H): H 8.403 8.403 8.260 0.143 RESID 73 (H): N 120.199 120.199 124.159 -3.960 RESID 73 (H): HA 4.625 4.625 4.945 -0.320 RESID 73 (H): C 174.552 174.552 173.978 0.574 RESID 73 (H): CA 55.754 55.754 56.396 -0.642 RESID 73 (H): CB 29.976 29.976 30.726 -0.750 RESID 73 (H): H 8.539 8.539 8.583 -0.044 RESID 74 (H): N 120.457 120.457 122.333 -1.876 RESID 74 (H): HA 4.655 4.655 4.382 0.273 RESID 74 (H): C 174.638 174.638 173.845 0.793 RESID 74 (H): CA 55.771 55.771 56.669 -0.898 RESID 74 (H): CB 29.916 29.916 30.647 -0.731 RESID 74 (H): H 8.681 8.681 8.896 -0.215 RESID 75 (H): N 120.782 120.782 119.683 1.099 RESID 75 (H): HA 4.671 4.671 4.631 0.040 RESID 75 (H): C 174.525 174.525 173.530 0.995 RESID 75 (H): CA 55.758 55.758 55.749 0.009 RESID 75 (H): CB 29.934 29.934 32.122 -2.188 RESID 75 (H): H 8.755 8.755 8.019 0.736 RESID 76 (H): N 120.737 120.737 125.423 -4.686 RESID 76 (H): HA 4.666 4.666 4.600 0.066 RESID 76 (H): C 173.873 173.873 175.167 -1.294 RESID 76 (H): CA 55.921 55.921 56.557 -0.636 RESID 76 (H): CB 29.848 29.848 29.117 0.730 RESID 76 (H): H 8.693 8.693 8.484 0.209 N HA C CA CB H RESID 3 (K): -0.422 -0.081 -0.034 0.540 -0.115 0.125 RESID 4 (H): 0.304 0.085 0.120 -0.474 -0.335 -0.053 RESID 5 (G): 4.044 ----- 1.035 0.068 ----- 0.768 RESID 6 (K): -1.410 -0.321 1.116 3.220 -1.616 0.243 RESID 7 (Y): -0.289 -0.172 -0.286 -0.469 1.219 -0.187 RESID 8 (V): -1.724 -0.083 -0.363 0.212 0.167 -0.032 RESID 9 (Y): 1.419 -0.132 -0.800 0.558 -0.845 0.365 RESID 10 (I): -0.444 0.025 -0.074 0.778 0.231 0.623 RESID 11 (D): -1.427 0.044 -0.755 -0.646 1.374 -0.072 RESID 12 (L): 2.046 0.224 -1.090 -0.173 -1.909 0.014 RESID 13 (N): 0.860 0.173 -0.242 -0.256 -0.082 1.569 RESID 14 (N): -1.594 0.048 1.166 -0.764 0.656 -0.332 RESID 15 (G): 5.238 ----- -0.069 -0.073 ----- 0.453 RESID 16 (K): -1.348 0.132 1.233 -0.071 -0.267 0.511 RESID 17 (Y): -0.111 0.549 1.041 -1.180 -0.564 -0.157 RESID 18 (V): -0.446 0.644 -0.189 -0.769 0.452 0.323 RESID 19 (K): 0.626 -0.388 0.290 1.646 0.593 0.467 RESID 20 (V): 2.065 0.581 -0.459 0.952 -0.613 0.506 RESID 21 (R): -1.460 0.118 -0.406 0.156 2.042 0.582 RESID 22 (I): -3.055 0.380 0.909 0.418 2.045 -0.413 RESID 23 (L): -1.290 -0.275 -0.192 0.257 1.990 -0.111 RESID 24 (K): -3.399 0.115 0.451 -0.301 0.814 -0.273 RESID 25 (S): -3.133 -0.400 1.040 0.999 1.106 -0.349 RESID 26 (R): -1.550 -0.072 0.132 -1.226 0.269 0.580 RESID 27 (D): 0.503 0.168 -1.135 -2.373 0.834 -0.229 RESID 28 (D): 1.254 0.070 -0.021 -0.821 -0.705 0.097 RESID 29 (N): 1.789 0.006 1.414 0.055 -1.056 0.643 RESID 30 (S): -1.351 -0.162 1.262 0.049 0.428 -0.198 RESID 31 (V): -2.176 -0.168 1.686 1.218 -1.533 0.043 RESID 32 (E): -1.877 -0.654 0.256 1.856 -0.758 0.087 RESID 33 (K): -2.735 0.147 -0.552 1.847 0.658 -0.438 RESID 34 (Y): 4.256 -0.221 -0.613 0.019 -1.250 0.312 RESID 35 (V): 3.534 0.298 -0.952 -0.534 0.384 1.070 RESID 36 (L): 2.275 -0.129 0.260 1.058 1.112 0.421 RESID 37 (T): -2.304 0.679 -0.956 0.008 1.490 -0.158 RESID 38 (S): -6.962 -0.118 1.388 0.748 0.228 0.115 RESID 39 (H): -0.511 0.473 -1.281 0.191 0.836 0.975 RESID 40 (V): 5.298 0.444 0.629 -0.094 1.598 0.339 RESID 41 (S): 2.724 0.091 -0.034 0.822 0.276 0.177 RESID 42 (K): -2.660 0.572 -0.459 0.394 1.042 0.265 RESID 43 (N): -3.409 0.079 -0.479 -0.560 -0.849 0.645 RESID 44 (R): 2.972 -1.088 -0.045 0.205 -0.195 0.210 RESID 45 (P): ----- -0.163 -0.356 0.079 0.150 ----- RESID 46 (K): -1.835 0.096 -0.044 -0.943 0.288 0.089 RESID 47 (N): -2.046 -0.239 0.348 1.053 0.102 0.619 RESID 48 (A): -5.428 -0.016 1.055 -0.332 1.242 -0.363 RESID 49 (I): 1.030 -0.344 -0.485 1.672 0.121 0.159 RESID 50 (V): 4.288 -0.270 0.922 0.379 0.286 -0.021 RESID 51 (I): -0.318 0.237 0.126 -0.809 0.582 0.119 RESID 52 (K): -3.942 0.277 0.358 -0.084 -0.150 -0.122 RESID 53 (M): -3.842 -0.158 -0.903 -0.851 1.109 0.326 RESID 54 (D): -6.271 -0.060 -0.646 -0.194 -0.117 -0.400 RESID 55 (N): -0.896 0.237 -0.130 -0.457 -0.551 -0.030 RESID 56 (L): -3.097 -0.023 -0.652 0.838 0.345 -0.108 RESID 57 (P): ----- 0.081 0.893 0.152 0.293 ----- RESID 58 (I): 5.261 0.067 -0.922 0.650 0.663 0.442 RESID 59 (E): -1.724 0.270 0.617 0.159 -0.185 0.813 RESID 60 (V): -0.351 0.074 -0.398 -0.267 0.905 -0.310 RESID 61 (K): 0.617 -0.107 0.719 0.849 0.312 0.073 RESID 62 (D): -0.667 0.054 0.321 0.320 0.064 0.462 RESID 63 (K): 0.031 -0.039 -0.421 0.767 0.822 -0.113 RESID 64 (L): -0.289 0.289 0.048 0.258 1.010 0.076 RESID 65 (T): -0.698 0.249 0.016 -0.236 0.326 0.391 RESID 66 (R): -0.272 0.000 0.173 -0.247 0.164 -0.353 RESID 67 (F): -1.726 -0.111 0.823 -0.637 -1.065 0.345 RESID 68 (F): 1.227 -0.030 0.084 1.222 0.566 0.012 RESID 69 (L): -2.810 0.014 -0.067 1.348 0.267 0.211 RESID 70 (L): -0.837 0.299 -0.119 -2.323 0.346 0.417 RESID 71 (E): 2.204 -0.044 0.849 0.857 0.415 0.708 RESID 72 (H): -3.861 -0.341 1.035 1.286 0.822 0.143 RESID 73 (H): -3.960 -0.320 0.574 -0.642 -0.750 -0.044 RESID 74 (H): -1.876 0.273 0.793 -0.898 -0.731 -0.215 RESID 75 (H): 1.099 0.040 0.995 0.009 -2.188 0.736 RESID 76 (H): -4.686 0.066 -1.294 -0.636 0.730 0.209 DATA CS_STAT_INFO N RMS: 2.697 ppm Count: 72 Average Difference: 0.577 +/- 2.653 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 77 Average Difference: -0.023 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 0.731 ppm Count: 75 Average Difference: -0.116 +/- 0.726 ppm DATA CS_STAT_INFO CA RMS: 0.916 ppm Count: 75 Average Difference: -0.143 +/- 0.911 ppm DATA CS_STAT_INFO CB RMS: 0.904 ppm Count: 73 Average Difference: -0.223 +/- 0.882 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 72 Average Difference: -0.192 +/- 0.392 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.435 4.435 4.573 -0.138 RESID 2 (L): C 176.773 176.773 176.473 0.300 RESID 2 (L): CA 55.299 55.299 54.757 0.542 RESID 2 (L): CB 42.529 42.529 42.858 -0.330 RESID 3 (K): N 123.220 123.220 127.132 -3.912 RESID 3 (K): HA 4.325 4.325 4.482 -0.157 RESID 3 (K): C 176.224 176.224 175.366 0.858 RESID 3 (K): CA 56.344 56.344 56.591 -0.247 RESID 3 (K): CB 33.335 33.335 30.834 2.501 RESID 3 (K): H 8.520 8.520 8.834 -0.314 RESID 4 (H): N 119.727 119.727 120.951 -1.224 RESID 4 (H): HA 4.721 4.721 5.209 -0.488 RESID 4 (H): C 175.318 175.318 174.281 1.037 RESID 4 (H): CA 55.941 55.941 56.482 -0.541 RESID 4 (H): CB 30.636 30.636 32.276 -1.641 RESID 4 (H): H 8.486 8.486 7.874 0.612 RESID 5 (G): N 110.318 110.318 105.880 4.438 RESID 5 (G): C 172.966 172.966 172.715 0.251 RESID 5 (G): CA 45.146 45.146 45.504 -0.358 RESID 5 (G): H 8.602 8.602 7.737 0.865 RESID 6 (K): N 120.808 120.808 123.241 -2.433 RESID 6 (K): HA 4.438 4.438 4.630 -0.192 RESID 6 (K): C 175.168 175.168 174.716 0.452 RESID 6 (K): CA 56.179 56.179 54.079 2.100 RESID 6 (K): CB 34.277 34.277 36.944 -2.667 RESID 6 (K): H 8.275 8.275 7.932 0.343 RESID 7 (Y): N 118.666 118.666 120.038 -1.372 RESID 7 (Y): HA 5.513 5.513 5.401 0.112 RESID 7 (Y): C 176.004 176.004 176.062 -0.058 RESID 7 (Y): CA 56.971 56.971 57.635 -0.664 RESID 7 (Y): CB 41.032 41.032 39.503 1.529 RESID 7 (Y): H 8.351 8.351 8.544 -0.193 RESID 8 (V): N 115.920 115.920 117.976 -2.056 RESID 8 (V): HA 4.860 4.860 4.628 0.232 RESID 8 (V): C 173.220 173.220 173.445 -0.225 RESID 8 (V): CA 59.694 59.694 59.522 0.172 RESID 8 (V): CB 35.246 35.246 35.075 0.171 RESID 8 (V): H 9.057 9.057 9.094 -0.037 RESID 9 (Y): N 118.786 118.786 118.039 0.747 RESID 9 (Y): HA 5.515 5.515 5.625 -0.110 RESID 9 (Y): C 175.072 175.072 176.068 -0.996 RESID 9 (Y): CA 56.576 56.576 55.852 0.724 RESID 9 (Y): CB 41.532 41.532 41.788 -0.256 RESID 9 (Y): H 9.117 9.117 9.188 -0.071 RESID 10 (I): N 121.376 121.376 123.011 -1.635 RESID 10 (I): HA 4.887 4.887 4.529 0.358 RESID 10 (I): C 176.044 176.044 175.988 0.056 RESID 10 (I): CA 58.948 58.948 58.570 0.378 RESID 10 (I): CB 38.537 38.537 37.428 1.109 RESID 10 (I): H 9.514 9.514 8.958 0.556 RESID 11 (D): N 126.501 126.501 128.410 -1.909 RESID 11 (D): HA 4.390 4.390 3.982 0.408 RESID 11 (D): C 175.850 175.850 176.402 -0.552 RESID 11 (D): CA 53.377 53.377 53.692 -0.315 RESID 11 (D): CB 41.808 41.808 40.255 1.553 RESID 11 (D): H 8.676 8.676 8.557 0.119 RESID 12 (L): N 127.505 127.505 125.586 1.919 RESID 12 (L): HA 4.319 4.319 4.102 0.217 RESID 12 (L): C 176.132 176.132 177.794 -1.662 RESID 12 (L): CA 55.439 55.439 56.240 -0.802 RESID 12 (L): CB 40.312 40.312 41.986 -1.675 RESID 12 (L): H 7.692 7.692 7.647 0.045 RESID 13 (N): N 114.351 114.351 113.850 0.501 RESID 13 (N): HA 4.391 4.391 4.231 0.160 RESID 13 (N): C 174.440 174.440 175.371 -0.931 RESID 13 (N): CA 54.482 54.482 54.877 -0.395 RESID 13 (N): CB 37.861 37.861 37.284 0.577 RESID 13 (N): H 9.187 9.187 8.058 1.129 RESID 14 (N): N 115.057 115.057 117.407 -2.350 RESID 14 (N): HA 4.779 4.779 4.790 -0.011 RESID 14 (N): C 176.213 176.213 176.042 0.171 RESID 14 (N): CA 52.149 52.149 53.185 -1.036 RESID 14 (N): CB 38.727 38.727 37.808 0.919 RESID 14 (N): H 7.737 7.737 8.181 -0.444 RESID 15 (G): N 110.453 110.453 106.678 3.775 RESID 15 (G): C 172.968 172.968 173.333 -0.365 RESID 15 (G): CA 45.136 45.136 45.158 -0.022 RESID 15 (G): H 8.744 8.744 8.221 0.523 RESID 16 (K): N 116.557 116.557 118.739 -2.182 RESID 16 (K): HA 4.992 4.992 5.077 -0.085 RESID 16 (K): C 175.214 175.214 174.174 1.040 RESID 16 (K): CA 54.653 54.653 54.424 0.229 RESID 16 (K): CB 35.359 35.359 35.607 -0.248 RESID 16 (K): H 7.559 7.559 7.641 -0.082 RESID 17 (Y): N 117.020 117.020 116.994 0.026 RESID 17 (Y): HA 5.551 5.551 4.924 0.627 RESID 17 (Y): C 175.491 175.491 174.559 0.932 RESID 17 (Y): CA 56.255 56.255 56.937 -0.682 RESID 17 (Y): CB 42.270 42.270 42.381 -0.111 RESID 17 (Y): H 8.577 8.577 8.854 -0.277 RESID 18 (V): N 121.032 121.032 122.001 -0.969 RESID 18 (V): HA 5.027 5.027 4.601 0.426 RESID 18 (V): C 174.046 174.046 174.273 -0.227 RESID 18 (V): CA 59.711 59.711 60.238 -0.527 RESID 18 (V): CB 35.076 35.076 34.422 0.653 RESID 18 (V): H 8.829 8.829 8.392 0.437 RESID 19 (K): N 130.251 130.251 130.073 0.178 RESID 19 (K): HA 4.055 4.055 4.766 -0.711 RESID 19 (K): C 175.628 175.628 175.085 0.543 RESID 19 (K): CA 56.975 56.975 55.294 1.681 RESID 19 (K): CB 33.380 33.380 32.941 0.440 RESID 19 (K): H 8.388 8.388 8.150 0.238 RESID 20 (V): N 127.530 127.530 125.658 1.872 RESID 20 (V): HA 4.946 4.946 4.370 0.576 RESID 20 (V): C 173.581 173.581 173.746 -0.165 RESID 20 (V): CA 60.483 60.483 58.909 1.574 RESID 20 (V): CB 35.665 35.665 36.071 -0.406 RESID 20 (V): H 9.428 9.428 9.041 0.387 RESID 21 (R): N 125.804 125.804 127.051 -1.247 RESID 21 (R): HA 4.716 4.716 4.621 0.095 RESID 21 (R): C 174.905 174.905 175.658 -0.753 RESID 21 (R): CA 54.864 54.864 55.121 -0.257 RESID 21 (R): CB 32.881 32.881 30.739 2.142 RESID 21 (R): H 9.084 9.084 8.608 0.476 RESID 22 (I): N 124.167 124.167 126.847 -2.680 RESID 22 (I): HA 4.624 4.624 4.209 0.415 RESID 22 (I): C 175.887 175.887 174.877 1.010 RESID 22 (I): CA 59.717 59.717 59.814 -0.097 RESID 22 (I): CB 38.699 38.699 36.659 2.040 RESID 22 (I): H 8.554 8.554 8.975 -0.421 RESID 23 (L): N 128.981 128.981 129.599 -0.618 RESID 23 (L): HA 4.663 4.663 4.417 0.246 RESID 23 (L): C 176.174 176.174 175.656 0.518 RESID 23 (L): CA 53.897 53.897 54.004 -0.107 RESID 23 (L): CB 43.556 43.556 41.500 2.056 RESID 23 (L): H 8.835 8.835 8.764 0.071 RESID 24 (K): N 122.797 122.797 126.512 -3.715 RESID 24 (K): HA 4.568 4.568 4.567 0.000 RESID 24 (K): C 176.407 176.407 175.035 1.372 RESID 24 (K): CA 55.808 55.808 54.765 1.043 RESID 24 (K): CB 34.082 34.082 33.262 0.820 RESID 24 (K): H 8.566 8.566 8.669 -0.103 RESID 25 (S): N 118.453 118.453 122.783 -4.330 RESID 25 (S): HA 4.477 4.477 4.702 -0.225 RESID 25 (S): C 175.038 175.038 174.008 1.030 RESID 25 (S): CA 58.146 58.146 56.408 1.738 RESID 25 (S): CB 63.977 63.977 62.967 1.010 RESID 25 (S): H 8.668 8.668 8.967 -0.299 RESID 26 (R): N 123.008 123.008 124.764 -1.756 RESID 26 (R): HA 4.284 4.284 4.111 0.173 RESID 26 (R): C 176.640 176.640 177.389 -0.749 RESID 26 (R): CA 57.171 57.171 58.973 -1.802 RESID 26 (R): CB 30.748 30.748 29.999 0.749 RESID 26 (R): H 8.667 8.667 8.353 0.314 RESID 27 (D): N 118.281 118.281 118.243 0.038 RESID 27 (D): HA 4.598 4.598 4.451 0.147 RESID 27 (D): C 176.028 176.028 176.783 -0.755 RESID 27 (D): CA 54.657 54.657 56.489 -1.832 RESID 27 (D): CB 41.416 41.416 39.629 1.787 RESID 27 (D): H 8.246 8.246 8.656 -0.410 RESID 28 (D): N 118.646 118.646 120.288 -1.642 RESID 28 (D): HA 4.563 4.563 4.501 0.062 RESID 28 (D): C 176.165 176.165 176.270 -0.105 RESID 28 (D): CA 54.822 54.822 56.059 -1.237 RESID 28 (D): CB 41.150 41.150 41.880 -0.730 RESID 28 (D): H 8.034 8.034 8.128 -0.094 RESID 29 (N): N 117.519 117.519 116.483 1.036 RESID 29 (N): HA 4.734 4.734 4.723 0.011 RESID 29 (N): C 175.116 175.116 173.760 1.356 RESID 29 (N): CA 53.951 53.951 53.598 0.353 RESID 29 (N): CB 38.779 38.779 38.150 0.629 RESID 29 (N): H 8.473 8.473 7.682 0.791 RESID 30 (S): N 114.910 114.910 114.105 0.805 RESID 30 (S): HA 4.493 4.493 3.990 0.503 RESID 30 (S): C 174.235 174.235 174.251 -0.016 RESID 30 (S): CA 58.669 58.669 59.789 -1.120 RESID 30 (S): CB 64.403 64.403 62.120 2.283 RESID 30 (S): H 8.206 8.206 8.083 0.123 RESID 31 (V): N 121.640 121.640 120.348 1.292 RESID 31 (V): HA 4.090 4.090 3.875 0.215 RESID 31 (V): C 175.873 175.873 175.035 0.838 RESID 31 (V): CA 62.939 62.939 63.113 -0.174 RESID 31 (V): CB 32.878 32.878 32.452 0.426 RESID 31 (V): H 8.242 8.242 7.741 0.501 RESID 32 (E): N 125.144 125.144 127.417 -2.273 RESID 32 (E): HA 4.417 4.417 5.121 -0.704 RESID 32 (E): C 175.532 175.532 175.102 0.430 RESID 32 (E): CA 56.886 56.886 54.883 2.003 RESID 32 (E): CB 31.059 31.059 30.998 0.061 RESID 32 (E): H 8.679 8.679 8.603 0.076 RESID 33 (K): N 120.222 120.222 121.566 -1.344 RESID 33 (K): HA 4.574 4.574 3.947 0.627 RESID 33 (K): C 174.194 174.194 173.944 0.250 RESID 33 (K): CA 55.324 55.324 53.654 1.669 RESID 33 (K): CB 35.258 35.258 36.054 -0.796 RESID 33 (K): H 8.229 8.229 8.051 0.178 RESID 34 (Y): N 121.014 121.014 116.179 4.835 RESID 34 (Y): HA 4.910 4.910 5.039 -0.129 RESID 34 (Y): C 175.667 175.667 175.514 0.153 RESID 34 (Y): CA 56.984 56.984 57.144 -0.160 RESID 34 (Y): CB 40.036 40.036 40.709 -0.673 RESID 34 (Y): H 8.552 8.552 8.027 0.525 RESID 35 (V): N 124.624 124.624 120.726 3.898 RESID 35 (V): HA 4.301 4.301 4.119 0.182 RESID 35 (V): C 175.490 175.490 176.381 -0.891 RESID 35 (V): CA 61.869 61.869 62.065 -0.196 RESID 35 (V): CB 33.510 33.510 33.697 -0.187 RESID 35 (V): H 9.337 9.337 8.366 0.971 RESID 36 (L): N 127.814 127.814 121.161 6.653 RESID 36 (L): HA 4.326 4.326 4.417 -0.091 RESID 36 (L): C 177.355 177.355 177.176 0.179 RESID 36 (L): CA 56.612 56.612 54.551 2.061 RESID 36 (L): CB 41.899 41.899 41.122 0.777 RESID 36 (L): H 8.845 8.845 8.351 0.494 RESID 37 (T): N 112.016 112.016 113.104 -1.088 RESID 37 (T): HA 4.904 4.904 4.211 0.693 RESID 37 (T): C 173.228 173.228 174.074 -0.846 RESID 37 (T): CA 61.023 61.023 62.057 -1.034 RESID 37 (T): CB 70.829 70.829 69.079 1.750 RESID 37 (T): H 7.374 7.374 7.657 -0.283 RESID 38 (S): N 111.049 111.049 118.964 -7.915 RESID 38 (S): HA 4.635 4.635 4.712 -0.077 RESID 38 (S): C 174.606 174.606 173.372 1.234 RESID 38 (S): CA 57.957 57.957 57.155 0.802 RESID 38 (S): CB 63.849 63.849 63.454 0.395 RESID 38 (S): H 8.387 8.387 8.210 0.177 RESID 39 (H): N 122.230 122.230 122.456 -0.226 RESID 39 (H): HA 4.768 4.768 4.405 0.363 RESID 39 (H): C 173.143 173.143 174.364 -1.221 RESID 39 (H): CA 56.328 56.328 56.388 -0.060 RESID 39 (H): CB 29.938 29.938 30.031 -0.093 RESID 39 (H): H 8.424 8.424 7.455 0.969 RESID 40 (V): N 126.582 126.582 121.395 5.187 RESID 40 (V): HA 4.915 4.915 4.653 0.262 RESID 40 (V): C 175.763 175.763 175.385 0.378 RESID 40 (V): CA 60.612 60.612 60.207 0.405 RESID 40 (V): CB 34.085 34.085 32.450 1.635 RESID 40 (V): H 8.364 8.364 8.193 0.171 RESID 41 (S): N 121.067 121.067 120.472 0.595 RESID 41 (S): HA 4.947 4.947 4.892 0.055 RESID 41 (S): C 174.505 174.505 174.715 -0.210 RESID 41 (S): CA 57.001 57.001 57.136 -0.135 RESID 41 (S): CB 65.504 65.504 65.216 0.288 RESID 41 (S): H 9.297 9.297 9.134 0.163 RESID 42 (K): N 123.812 123.812 122.404 1.408 RESID 42 (K): HA 4.905 4.905 4.326 0.579 RESID 42 (K): C 175.037 175.037 175.179 -0.142 RESID 42 (K): CA 56.600 56.600 56.786 -0.186 RESID 42 (K): CB 32.827 32.827 32.477 0.349 RESID 42 (K): H 8.962 8.962 8.667 0.295 RESID 43 (N): N 115.779 115.779 117.394 -1.615 RESID 43 (N): HA 4.906 4.906 4.800 0.106 RESID 43 (N): C 173.479 173.479 174.362 -0.883 RESID 43 (N): CA 51.840 51.840 52.315 -0.475 RESID 43 (N): CB 40.763 40.763 41.534 -0.771 RESID 43 (N): H 8.053 8.053 7.954 0.099 RESID 44 (R): N 124.471 124.471 121.451 3.020 RESID 44 (R): HA 3.217 3.217 3.812 -0.595 RESID 44 (R): C 173.869 173.869 174.102 -0.233 RESID 44 (R): CA 54.034 54.034 54.058 -0.024 RESID 44 (R): CB 29.917 29.917 29.665 0.252 RESID 44 (R): H 8.565 8.565 8.268 0.297 RESID 45 (P): HA 4.123 4.123 4.291 -0.168 RESID 45 (P): C 176.434 176.434 176.158 0.276 RESID 45 (P): CA 62.292 62.292 62.068 0.224 RESID 45 (P): CB 32.110 32.110 32.134 -0.024 RESID 46 (K): N 122.529 122.529 123.836 -1.307 RESID 46 (K): HA 4.110 4.110 4.049 0.061 RESID 46 (K): C 176.931 176.931 176.266 0.665 RESID 46 (K): CA 57.000 57.000 57.804 -0.804 RESID 46 (K): CB 33.095 33.095 32.615 0.480 RESID 46 (K): H 8.470 8.470 8.565 -0.095 RESID 47 (N): N 117.122 117.122 118.877 -1.755 RESID 47 (N): HA 4.589 4.589 4.825 -0.236 RESID 47 (N): C 174.011 174.011 173.682 0.329 RESID 47 (N): CA 53.493 53.493 52.903 0.590 RESID 47 (N): CB 37.868 37.868 37.730 0.138 RESID 47 (N): H 8.745 8.745 8.211 0.534 RESID 48 (A): N 119.908 119.908 122.674 -2.766 RESID 48 (A): HA 4.609 4.609 4.566 0.043 RESID 48 (A): C 176.506 176.506 175.450 1.056 RESID 48 (A): CA 51.136 51.136 51.528 -0.392 RESID 48 (A): CB 22.389 22.389 21.436 0.953 RESID 48 (A): H 7.394 7.394 7.659 -0.265 RESID 49 (I): N 123.192 123.192 122.488 0.704 RESID 49 (I): HA 4.140 4.140 4.402 -0.262 RESID 49 (I): C 174.731 174.731 175.203 -0.472 RESID 49 (I): CA 61.597 61.597 60.520 1.077 RESID 49 (I): CB 38.166 38.166 37.102 1.064 RESID 49 (I): H 8.878 8.878 8.795 0.083 RESID 50 (V): N 127.552 127.552 123.968 3.584 RESID 50 (V): HA 5.289 5.289 5.678 -0.389 RESID 50 (V): C 176.411 176.411 175.300 1.111 RESID 50 (V): CA 60.499 60.499 59.402 1.097 RESID 50 (V): CB 33.890 33.890 33.655 0.235 RESID 50 (V): H 8.371 8.371 8.387 -0.016 RESID 51 (I): N 126.906 126.906 126.712 0.194 RESID 51 (I): HA 4.691 4.691 4.382 0.309 RESID 51 (I): C 175.322 175.322 175.129 0.193 RESID 51 (I): CA 59.439 59.439 60.179 -0.741 RESID 51 (I): CB 41.189 41.189 40.628 0.561 RESID 51 (I): H 9.314 9.314 9.163 0.151 RESID 52 (K): N 123.523 123.523 128.094 -4.571 RESID 52 (K): HA 4.686 4.686 4.517 0.169 RESID 52 (K): C 178.237 178.237 178.071 0.166 RESID 52 (K): CA 56.120 56.120 56.599 -0.479 RESID 52 (K): CB 33.392 33.392 33.332 0.060 RESID 52 (K): H 8.737 8.737 8.782 -0.045 RESID 53 (M): N 119.701 119.701 124.226 -4.525 RESID 53 (M): HA 3.908 3.908 3.976 -0.068 RESID 53 (M): C 177.401 177.401 178.081 -0.680 RESID 53 (M): CA 58.725 58.725 60.168 -1.443 RESID 53 (M): CB 33.383 33.383 32.150 1.233 RESID 53 (M): H 8.799 8.799 8.247 0.552 RESID 54 (D): N 113.357 113.357 118.442 -5.085 RESID 54 (D): HA 4.288 4.288 4.310 -0.022 RESID 54 (D): C 176.649 176.649 177.083 -0.434 RESID 54 (D): CA 56.682 56.682 56.758 -0.076 RESID 54 (D): CB 40.670 40.670 40.467 0.203 RESID 54 (D): H 8.262 8.262 8.623 -0.361 RESID 55 (N): N 114.935 114.935 116.040 -1.105 RESID 55 (N): HA 5.001 5.001 4.785 0.216 RESID 55 (N): C 175.032 175.032 174.998 0.034 RESID 55 (N): CA 52.897 52.897 53.533 -0.636 RESID 55 (N): CB 39.184 39.184 39.871 -0.687 RESID 55 (N): H 7.971 7.971 7.931 0.040 RESID 56 (L): N 120.385 120.385 121.793 -1.408 RESID 56 (L): HA 4.488 4.488 4.573 -0.085 RESID 56 (L): C 174.131 174.131 174.389 -0.258 RESID 56 (L): CA 52.912 52.912 51.361 1.551 RESID 56 (L): CB 41.958 41.958 40.963 0.995 RESID 56 (L): H 7.331 7.331 7.682 -0.351 RESID 57 (P): HA 4.617 4.617 4.572 0.045 RESID 57 (P): C 178.627 178.627 177.772 0.855 RESID 57 (P): CA 62.751 62.751 62.533 0.218 RESID 57 (P): CB 32.718 32.718 32.466 0.252 RESID 58 (I): N 125.295 125.295 119.221 6.074 RESID 58 (I): HA 3.783 3.783 3.762 0.021 RESID 58 (I): C 176.776 176.776 177.656 -0.880 RESID 58 (I): CA 64.583 64.583 63.928 0.655 RESID 58 (I): CB 37.959 37.959 37.233 0.726 RESID 58 (I): H 8.882 8.882 8.441 0.441 RESID 59 (E): N 118.869 118.869 120.538 -1.669 RESID 59 (E): HA 4.254 4.254 4.018 0.236 RESID 59 (E): C 179.370 179.370 179.045 0.325 RESID 59 (E): CA 59.757 59.757 59.748 0.009 RESID 59 (E): CB 29.053 29.053 29.003 0.050 RESID 59 (E): H 9.348 9.348 8.738 0.610 RESID 60 (V): N 118.990 118.990 119.739 -0.749 RESID 60 (V): HA 3.772 3.772 3.617 0.155 RESID 60 (V): C 177.451 177.451 177.904 -0.453 RESID 60 (V): CA 65.331 65.331 66.251 -0.920 RESID 60 (V): CB 31.869 31.869 31.656 0.213 RESID 60 (V): H 7.290 7.290 7.591 -0.301 RESID 61 (K): N 120.824 120.824 119.444 1.380 RESID 61 (K): HA 3.782 3.782 3.896 -0.114 RESID 61 (K): C 179.444 179.444 178.658 0.786 RESID 61 (K): CA 61.060 61.060 59.996 1.064 RESID 61 (K): CB 32.196 32.196 31.883 0.313 RESID 61 (K): H 8.043 8.043 8.198 -0.155 RESID 62 (D): N 119.231 119.231 120.073 -0.842 RESID 62 (D): HA 4.427 4.427 4.347 0.080 RESID 62 (D): C 178.420 178.420 178.127 0.293 RESID 62 (D): CA 57.851 57.851 57.712 0.140 RESID 62 (D): CB 40.780 40.780 40.909 -0.129 RESID 62 (D): H 8.766 8.766 8.427 0.339 RESID 63 (K): N 119.623 119.623 119.483 0.140 RESID 63 (K): HA 4.025 4.025 4.097 -0.072 RESID 63 (K): C 178.866 178.866 179.485 -0.619 RESID 63 (K): CA 59.667 59.667 59.108 0.559 RESID 63 (K): CB 32.929 32.929 32.589 0.340 RESID 63 (K): H 7.391 7.391 7.552 -0.161 RESID 64 (L): N 118.806 118.806 120.061 -1.255 RESID 64 (L): HA 4.216 4.216 3.810 0.406 RESID 64 (L): C 178.793 178.793 178.304 0.489 RESID 64 (L): CA 58.011 58.011 57.884 0.127 RESID 64 (L): CB 42.251 42.251 41.497 0.754 RESID 64 (L): H 8.357 8.357 8.533 -0.176 RESID 65 (T): N 115.102 115.102 115.246 -0.144 RESID 65 (T): HA 3.920 3.920 3.682 0.238 RESID 65 (T): C 176.410 176.410 176.413 -0.003 RESID 65 (T): CA 66.705 66.705 67.296 -0.591 RESID 65 (T): CB 68.876 68.876 68.542 0.334 RESID 65 (T): H 8.343 8.343 8.229 0.114 RESID 66 (R): N 119.405 119.405 118.357 1.048 RESID 66 (R): HA 4.067 4.067 4.221 -0.154 RESID 66 (R): C 177.988 177.988 177.509 0.479 RESID 66 (R): CA 58.961 58.961 58.786 0.175 RESID 66 (R): CB 30.302 30.302 30.161 0.141 RESID 66 (R): H 7.832 7.832 7.919 -0.087 RESID 67 (F): N 117.304 117.304 119.726 -2.422 RESID 67 (F): HA 4.323 4.323 4.345 -0.022 RESID 67 (F): C 177.141 177.141 176.148 0.993 RESID 67 (F): CA 59.989 59.989 60.792 -0.803 RESID 67 (F): CB 39.269 39.269 40.177 -0.908 RESID 67 (F): H 8.190 8.190 7.594 0.596 RESID 68 (F): N 114.297 114.297 112.892 1.405 RESID 68 (F): HA 4.696 4.696 4.796 -0.100 RESID 68 (F): C 175.969 175.969 176.033 -0.064 RESID 68 (F): CA 59.112 59.112 57.678 1.434 RESID 68 (F): CB 40.100 40.100 39.164 0.936 RESID 68 (F): H 8.087 8.087 7.559 0.528 RESID 69 (L): N 119.594 119.594 122.151 -2.557 RESID 69 (L): HA 4.476 4.476 4.279 0.197 RESID 69 (L): C 177.425 177.425 177.602 -0.177 RESID 69 (L): CA 55.805 55.805 56.801 -0.996 RESID 69 (L): CB 41.399 41.399 42.852 -1.452 RESID 69 (L): H 7.823 7.823 6.998 0.825 RESID 70 (L): N 119.723 119.723 115.040 4.683 RESID 70 (L): HA 4.341 4.341 3.966 0.375 RESID 70 (L): C 177.443 177.443 175.793 1.650 RESID 70 (L): CA 55.288 55.288 55.597 -0.309 RESID 70 (L): CB 42.205 42.205 39.186 3.019 RESID 70 (L): H 7.905 7.905 8.004 -0.099 RESID 71 (E): N 120.533 120.533 118.924 1.609 RESID 71 (E): HA 4.200 4.200 4.170 0.030 RESID 71 (E): C 176.250 176.250 175.393 0.857 RESID 71 (E): CA 56.609 56.609 56.544 0.065 RESID 71 (E): CB 30.475 30.475 30.223 0.252 RESID 71 (E): H 8.244 8.244 8.115 0.129 RESID 72 (H): N 119.783 119.783 122.088 -2.305 RESID 72 (H): HA 4.623 4.623 5.107 -0.484 RESID 72 (H): C 174.645 174.645 175.722 -1.077 RESID 72 (H): CA 55.737 55.737 55.192 0.545 RESID 72 (H): CB 29.901 29.901 32.359 -2.458 RESID 72 (H): H 8.403 8.403 8.480 -0.077 RESID 73 (H): N 120.199 120.199 118.873 1.326 RESID 73 (H): HA 4.625 4.625 4.137 0.488 RESID 73 (H): C 174.552 174.552 175.435 -0.883 RESID 73 (H): CA 55.754 55.754 58.567 -2.813 RESID 73 (H): CB 29.976 29.976 29.080 0.896 RESID 73 (H): H 8.539 8.539 9.188 -0.649 RESID 74 (H): N 120.457 120.457 117.583 2.874 RESID 74 (H): HA 4.655 4.655 4.289 0.366 RESID 74 (H): C 174.638 174.638 174.692 -0.054 RESID 74 (H): CA 55.771 55.771 56.781 -1.010 RESID 74 (H): CB 29.916 29.916 30.135 -0.219 RESID 74 (H): H 8.681 8.681 8.084 0.597 RESID 75 (H): N 120.782 120.782 115.494 5.288 RESID 75 (H): HA 4.671 4.671 4.716 -0.045 RESID 75 (H): C 174.525 174.525 173.732 0.793 RESID 75 (H): CA 55.758 55.758 55.304 0.454 RESID 75 (H): CB 29.934 29.934 32.912 -2.978 RESID 75 (H): H 8.755 8.755 7.467 1.288 RESID 76 (H): N 120.737 120.737 122.165 -1.428 RESID 76 (H): HA 4.666 4.666 4.928 -0.262 RESID 76 (H): C 173.873 173.873 173.647 0.226 RESID 76 (H): CA 55.921 55.921 55.430 0.491 RESID 76 (H): CB 29.848 29.848 29.507 0.341 RESID 76 (H): H 8.693 8.693 8.834 -0.141 N HA C CA CB H RESID 3 (K): -3.912 -0.157 0.858 -0.247 2.501 -0.314 RESID 4 (H): -1.224 -0.488 1.037 -0.541 -1.641 0.612 RESID 5 (G): 4.438 ----- 0.251 -0.358 ----- 0.865 RESID 6 (K): -2.433 -0.192 0.452 2.100 -2.667 0.343 RESID 7 (Y): -1.372 0.112 -0.058 -0.664 1.529 -0.193 RESID 8 (V): -2.056 0.232 -0.225 0.172 0.171 -0.037 RESID 9 (Y): 0.747 -0.110 -0.996 0.724 -0.256 -0.071 RESID 10 (I): -1.635 0.358 0.056 0.378 1.109 0.556 RESID 11 (D): -1.909 0.408 -0.552 -0.315 1.553 0.119 RESID 12 (L): 1.919 0.217 -1.662 -0.802 -1.675 0.045 RESID 13 (N): 0.501 0.160 -0.931 -0.395 0.577 1.129 RESID 14 (N): -2.350 -0.011 0.171 -1.036 0.919 -0.444 RESID 15 (G): 3.775 ----- -0.365 -0.022 ----- 0.523 RESID 16 (K): -2.182 -0.085 1.040 0.229 -0.248 -0.082 RESID 17 (Y): 0.026 0.627 0.932 -0.682 -0.111 -0.277 RESID 18 (V): -0.969 0.426 -0.227 -0.527 0.653 0.437 RESID 19 (K): 0.178 -0.711 0.543 1.681 0.440 0.238 RESID 20 (V): 1.872 0.576 -0.165 1.574 -0.406 0.387 RESID 21 (R): -1.247 0.095 -0.753 -0.257 2.142 0.476 RESID 22 (I): -2.680 0.415 1.010 -0.097 2.040 -0.421 RESID 23 (L): -0.618 0.246 0.518 -0.107 2.056 0.071 RESID 24 (K): -3.715 0.000 1.372 1.043 0.820 -0.103 RESID 25 (S): -4.330 -0.225 1.030 1.738 1.010 -0.299 RESID 26 (R): -1.756 0.173 -0.749 -1.802 0.749 0.314 RESID 27 (D): 0.038 0.147 -0.755 -1.832 1.787 -0.410 RESID 28 (D): -1.642 0.062 -0.105 -1.237 -0.730 -0.094 RESID 29 (N): 1.036 0.011 1.356 0.353 0.629 0.791 RESID 30 (S): 0.805 0.503 -0.016 -1.120 2.283 0.123 RESID 31 (V): 1.292 0.215 0.838 -0.174 0.426 0.501 RESID 32 (E): -2.273 -0.704 0.430 2.003 0.061 0.076 RESID 33 (K): -1.344 0.627 0.250 1.669 -0.796 0.178 RESID 34 (Y): 4.835 -0.129 0.153 -0.160 -0.673 0.525 RESID 35 (V): 3.898 0.182 -0.891 -0.196 -0.187 0.971 RESID 36 (L): 6.653 -0.091 0.179 2.061 0.777 0.494 RESID 37 (T): -1.088 0.693 -0.846 -1.034 1.750 -0.283 RESID 38 (S): -7.915 -0.077 1.234 0.802 0.395 0.177 RESID 39 (H): -0.226 0.363 -1.221 -0.060 -0.093 0.969 RESID 40 (V): 5.187 0.262 0.378 0.405 1.635 0.171 RESID 41 (S): 0.595 0.055 -0.210 -0.135 0.288 0.163 RESID 42 (K): 1.408 0.579 -0.142 -0.186 0.349 0.295 RESID 43 (N): -1.615 0.106 -0.883 -0.475 -0.771 0.099 RESID 44 (R): 3.020 -0.595 -0.233 -0.024 0.252 0.297 RESID 45 (P): ----- -0.168 0.276 0.224 -0.024 ----- RESID 46 (K): -1.307 0.061 0.665 -0.804 0.480 -0.095 RESID 47 (N): -1.755 -0.236 0.329 0.590 0.138 0.534 RESID 48 (A): -2.766 0.043 1.056 -0.392 0.953 -0.265 RESID 49 (I): 0.704 -0.262 -0.472 1.077 1.064 0.083 RESID 50 (V): 3.584 -0.389 1.111 1.097 0.235 -0.016 RESID 51 (I): 0.194 0.309 0.193 -0.741 0.561 0.151 RESID 52 (K): -4.571 0.169 0.166 -0.479 0.060 -0.045 RESID 53 (M): -4.525 -0.068 -0.680 -1.443 1.233 0.552 RESID 54 (D): -5.085 -0.022 -0.434 -0.076 0.203 -0.361 RESID 55 (N): -1.105 0.216 0.034 -0.636 -0.687 0.040 RESID 56 (L): -1.408 -0.085 -0.258 1.551 0.995 -0.351 RESID 57 (P): ----- 0.045 0.855 0.218 0.252 ----- RESID 58 (I): 6.074 0.021 -0.880 0.655 0.726 0.441 RESID 59 (E): -1.669 0.236 0.325 0.009 0.050 0.610 RESID 60 (V): -0.749 0.155 -0.453 -0.920 0.213 -0.301 RESID 61 (K): 1.380 -0.114 0.786 1.064 0.313 -0.155 RESID 62 (D): -0.842 0.080 0.293 0.140 -0.129 0.339 RESID 63 (K): 0.140 -0.072 -0.619 0.559 0.340 -0.161 RESID 64 (L): -1.255 0.406 0.489 0.127 0.754 -0.176 RESID 65 (T): -0.144 0.238 -0.003 -0.591 0.334 0.114 RESID 66 (R): 1.048 -0.154 0.479 0.175 0.141 -0.087 RESID 67 (F): -2.422 -0.022 0.993 -0.803 -0.908 0.596 RESID 68 (F): 1.405 -0.100 -0.064 1.434 0.936 0.528 RESID 69 (L): -2.557 0.197 -0.177 -0.996 -1.452 0.825 RESID 70 (L): 4.683 0.375 1.650 -0.309 3.019 -0.099 RESID 71 (E): 1.609 0.030 0.857 0.065 0.252 0.129 RESID 72 (H): -2.305 -0.484 -1.077 0.545 -2.458 -0.077 RESID 73 (H): 1.326 0.488 -0.883 -2.813 0.896 -0.649 RESID 74 (H): 2.874 0.366 -0.054 -1.010 -0.219 0.597 RESID 75 (H): 5.288 -0.045 0.793 0.454 -2.978 1.288 RESID 76 (H): -1.428 -0.262 0.226 0.491 0.341 -0.141 DATA CS_STAT_INFO N RMS: 2.789 ppm Count: 72 Average Difference: 0.192 +/- 2.801 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 77 Average Difference: -0.063 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 0.716 ppm Count: 75 Average Difference: -0.106 +/- 0.713 ppm DATA CS_STAT_INFO CA RMS: 0.947 ppm Count: 75 Average Difference: -0.019 +/- 0.953 ppm DATA CS_STAT_INFO CB RMS: 1.149 ppm Count: 73 Average Difference: -0.328 +/- 1.109 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 72 Average Difference: -0.177 +/- 0.407 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.435 4.435 5.416 -0.981 RESID 2 (L): C 176.773 176.773 175.139 1.634 RESID 2 (L): CA 55.299 55.299 55.288 0.011 RESID 2 (L): CB 42.529 42.529 44.224 -1.695 RESID 3 (K): N 123.220 123.220 125.895 -2.675 RESID 3 (K): HA 4.325 4.325 4.473 -0.148 RESID 3 (K): C 176.224 176.224 175.675 0.549 RESID 3 (K): CA 56.344 56.344 56.960 -0.616 RESID 3 (K): CB 33.335 33.335 33.645 -0.310 RESID 3 (K): H 8.520 8.520 8.642 -0.122 RESID 4 (H): N 119.727 119.727 117.406 2.321 RESID 4 (H): HA 4.721 4.721 4.646 0.075 RESID 4 (H): C 175.318 175.318 173.979 1.339 RESID 4 (H): CA 55.941 55.941 56.331 -0.390 RESID 4 (H): CB 30.636 30.636 32.759 -2.123 RESID 4 (H): H 8.486 8.486 8.047 0.439 RESID 5 (G): N 110.318 110.318 105.683 4.635 RESID 5 (G): C 172.966 172.966 172.461 0.505 RESID 5 (G): CA 45.146 45.146 44.227 0.919 RESID 5 (G): H 8.602 8.602 7.933 0.669 RESID 6 (K): N 120.808 120.808 118.761 2.047 RESID 6 (K): HA 4.438 4.438 5.351 -0.913 RESID 6 (K): C 175.168 175.168 175.371 -0.203 RESID 6 (K): CA 56.179 56.179 54.224 1.955 RESID 6 (K): CB 34.277 34.277 37.210 -2.933 RESID 6 (K): H 8.275 8.275 8.664 -0.389 RESID 7 (Y): N 118.666 118.666 120.393 -1.727 RESID 7 (Y): HA 5.513 5.513 5.340 0.173 RESID 7 (Y): C 176.004 176.004 175.537 0.467 RESID 7 (Y): CA 56.971 56.971 57.481 -0.510 RESID 7 (Y): CB 41.032 41.032 39.683 1.349 RESID 7 (Y): H 8.351 8.351 8.505 -0.154 RESID 8 (V): N 115.920 115.920 118.941 -3.021 RESID 8 (V): HA 4.860 4.860 4.937 -0.077 RESID 8 (V): C 173.220 173.220 173.663 -0.443 RESID 8 (V): CA 59.694 59.694 59.021 0.673 RESID 8 (V): CB 35.246 35.246 35.159 0.087 RESID 8 (V): H 9.057 9.057 9.017 0.040 RESID 9 (Y): N 118.786 118.786 117.852 0.934 RESID 9 (Y): HA 5.515 5.515 5.606 -0.091 RESID 9 (Y): C 175.072 175.072 176.083 -1.011 RESID 9 (Y): CA 56.576 56.576 55.984 0.592 RESID 9 (Y): CB 41.532 41.532 41.747 -0.215 RESID 9 (Y): H 9.117 9.117 8.758 0.359 RESID 10 (I): N 121.376 121.376 123.135 -1.759 RESID 10 (I): HA 4.887 4.887 4.601 0.286 RESID 10 (I): C 176.044 176.044 176.287 -0.243 RESID 10 (I): CA 58.948 58.948 58.669 0.279 RESID 10 (I): CB 38.537 38.537 37.925 0.612 RESID 10 (I): H 9.514 9.514 9.082 0.432 RESID 11 (D): N 126.501 126.501 128.006 -1.505 RESID 11 (D): HA 4.390 4.390 4.461 -0.071 RESID 11 (D): C 175.850 175.850 176.536 -0.686 RESID 11 (D): CA 53.377 53.377 53.975 -0.598 RESID 11 (D): CB 41.808 41.808 40.328 1.480 RESID 11 (D): H 8.676 8.676 8.861 -0.185 RESID 12 (L): N 127.505 127.505 125.867 1.638 RESID 12 (L): HA 4.319 4.319 4.138 0.181 RESID 12 (L): C 176.132 176.132 177.873 -1.741 RESID 12 (L): CA 55.439 55.439 56.082 -0.643 RESID 12 (L): CB 40.312 40.312 42.257 -1.944 RESID 12 (L): H 7.692 7.692 7.881 -0.189 RESID 13 (N): N 114.351 114.351 114.093 0.258 RESID 13 (N): HA 4.391 4.391 4.214 0.177 RESID 13 (N): C 174.440 174.440 175.077 -0.637 RESID 13 (N): CA 54.482 54.482 54.958 -0.476 RESID 13 (N): CB 37.861 37.861 37.220 0.641 RESID 13 (N): H 9.187 9.187 7.966 1.221 RESID 14 (N): N 115.057 115.057 116.403 -1.346 RESID 14 (N): HA 4.779 4.779 4.809 -0.030 RESID 14 (N): C 176.213 176.213 175.239 0.974 RESID 14 (N): CA 52.149 52.149 52.983 -0.834 RESID 14 (N): CB 38.727 38.727 38.313 0.414 RESID 14 (N): H 7.737 7.737 7.975 -0.238 RESID 15 (G): N 110.453 110.453 106.167 4.286 RESID 15 (G): C 172.968 172.968 173.217 -0.249 RESID 15 (G): CA 45.136 45.136 45.058 0.078 RESID 15 (G): H 8.744 8.744 8.259 0.485 RESID 16 (K): N 116.557 116.557 116.458 0.099 RESID 16 (K): HA 4.992 4.992 4.730 0.262 RESID 16 (K): C 175.214 175.214 173.586 1.628 RESID 16 (K): CA 54.653 54.653 55.176 -0.523 RESID 16 (K): CB 35.359 35.359 35.397 -0.038 RESID 16 (K): H 7.559 7.559 7.412 0.147 RESID 17 (Y): N 117.020 117.020 117.755 -0.735 RESID 17 (Y): HA 5.551 5.551 5.057 0.494 RESID 17 (Y): C 175.491 175.491 174.624 0.867 RESID 17 (Y): CA 56.255 56.255 57.183 -0.928 RESID 17 (Y): CB 42.270 42.270 43.032 -0.762 RESID 17 (Y): H 8.577 8.577 8.608 -0.031 RESID 18 (V): N 121.032 121.032 122.403 -1.371 RESID 18 (V): HA 5.027 5.027 4.673 0.354 RESID 18 (V): C 174.046 174.046 174.170 -0.124 RESID 18 (V): CA 59.711 59.711 60.290 -0.579 RESID 18 (V): CB 35.076 35.076 33.868 1.208 RESID 18 (V): H 8.829 8.829 8.517 0.312 RESID 19 (K): N 130.251 130.251 130.184 0.067 RESID 19 (K): HA 4.055 4.055 4.950 -0.895 RESID 19 (K): C 175.628 175.628 175.269 0.359 RESID 19 (K): CA 56.975 56.975 55.199 1.776 RESID 19 (K): CB 33.380 33.380 33.384 -0.004 RESID 19 (K): H 8.388 8.388 8.298 0.090 RESID 20 (V): N 127.530 127.530 124.797 2.733 RESID 20 (V): HA 4.946 4.946 4.469 0.477 RESID 20 (V): C 173.581 173.581 173.859 -0.278 RESID 20 (V): CA 60.483 60.483 59.249 1.234 RESID 20 (V): CB 35.665 35.665 35.792 -0.127 RESID 20 (V): H 9.428 9.428 8.995 0.433 RESID 21 (R): N 125.804 125.804 128.289 -2.485 RESID 21 (R): HA 4.716 4.716 4.619 0.097 RESID 21 (R): C 174.905 174.905 175.149 -0.244 RESID 21 (R): CA 54.864 54.864 55.170 -0.306 RESID 21 (R): CB 32.881 32.881 30.494 2.387 RESID 21 (R): H 9.084 9.084 8.649 0.435 RESID 22 (I): N 124.167 124.167 127.107 -2.940 RESID 22 (I): HA 4.624 4.624 4.417 0.207 RESID 22 (I): C 175.887 175.887 174.841 1.046 RESID 22 (I): CA 59.717 59.717 58.684 1.034 RESID 22 (I): CB 38.699 38.699 37.190 1.509 RESID 22 (I): H 8.554 8.554 8.961 -0.407 RESID 23 (L): N 128.981 128.981 129.903 -0.922 RESID 23 (L): HA 4.663 4.663 4.282 0.381 RESID 23 (L): C 176.174 176.174 175.119 1.055 RESID 23 (L): CA 53.897 53.897 54.115 -0.218 RESID 23 (L): CB 43.556 43.556 41.329 2.227 RESID 23 (L): H 8.835 8.835 9.223 -0.388 RESID 24 (K): N 122.797 122.797 126.678 -3.881 RESID 24 (K): HA 4.568 4.568 4.446 0.122 RESID 24 (K): C 176.407 176.407 175.986 0.421 RESID 24 (K): CA 55.808 55.808 55.195 0.613 RESID 24 (K): CB 34.082 34.082 33.169 0.913 RESID 24 (K): H 8.566 8.566 8.042 0.524 RESID 25 (S): N 118.453 118.453 124.819 -6.366 RESID 25 (S): HA 4.477 4.477 4.563 -0.086 RESID 25 (S): C 175.038 175.038 174.570 0.468 RESID 25 (S): CA 58.146 58.146 58.416 -0.270 RESID 25 (S): CB 63.977 63.977 62.196 1.781 RESID 25 (S): H 8.668 8.668 8.977 -0.309 RESID 26 (R): N 123.008 123.008 125.110 -2.102 RESID 26 (R): HA 4.284 4.284 4.414 -0.130 RESID 26 (R): C 176.640 176.640 177.616 -0.976 RESID 26 (R): CA 57.171 57.171 58.568 -1.397 RESID 26 (R): CB 30.748 30.748 30.395 0.353 RESID 26 (R): H 8.667 8.667 7.830 0.837 RESID 27 (D): N 118.281 118.281 119.057 -0.776 RESID 27 (D): HA 4.598 4.598 4.363 0.235 RESID 27 (D): C 176.028 176.028 176.706 -0.678 RESID 27 (D): CA 54.657 54.657 57.208 -2.551 RESID 27 (D): CB 41.416 41.416 39.948 1.468 RESID 27 (D): H 8.246 8.246 8.312 -0.066 RESID 28 (D): N 118.646 118.646 116.250 2.396 RESID 28 (D): HA 4.563 4.563 4.502 0.061 RESID 28 (D): C 176.165 176.165 176.464 -0.299 RESID 28 (D): CA 54.822 54.822 54.904 -0.082 RESID 28 (D): CB 41.150 41.150 42.005 -0.855 RESID 28 (D): H 8.034 8.034 7.790 0.244 RESID 29 (N): N 117.519 117.519 116.542 0.977 RESID 29 (N): HA 4.734 4.734 4.661 0.073 RESID 29 (N): C 175.116 175.116 173.420 1.696 RESID 29 (N): CA 53.951 53.951 54.027 -0.076 RESID 29 (N): CB 38.779 38.779 39.607 -0.828 RESID 29 (N): H 8.473 8.473 8.270 0.203 RESID 30 (S): N 114.910 114.910 116.428 -1.518 RESID 30 (S): HA 4.493 4.493 4.650 -0.157 RESID 30 (S): C 174.235 174.235 172.784 1.451 RESID 30 (S): CA 58.669 58.669 58.708 -0.039 RESID 30 (S): CB 64.403 64.403 63.325 1.078 RESID 30 (S): H 8.206 8.206 8.152 0.054 RESID 31 (V): N 121.640 121.640 125.791 -4.151 RESID 31 (V): HA 4.090 4.090 4.185 -0.095 RESID 31 (V): C 175.873 175.873 174.705 1.168 RESID 31 (V): CA 62.939 62.939 61.384 1.555 RESID 31 (V): CB 32.878 32.878 33.444 -0.566 RESID 31 (V): H 8.242 8.242 7.890 0.352 RESID 32 (E): N 125.144 125.144 128.604 -3.460 RESID 32 (E): HA 4.417 4.417 4.730 -0.313 RESID 32 (E): C 175.532 175.532 175.391 0.141 RESID 32 (E): CA 56.886 56.886 55.637 1.249 RESID 32 (E): CB 31.059 31.059 29.834 1.226 RESID 32 (E): H 8.679 8.679 8.729 -0.050 RESID 33 (K): N 120.222 120.222 126.282 -6.060 RESID 33 (K): HA 4.574 4.574 4.360 0.214 RESID 33 (K): C 174.194 174.194 175.127 -0.933 RESID 33 (K): CA 55.324 55.324 55.145 0.179 RESID 33 (K): CB 35.258 35.258 33.749 1.509 RESID 33 (K): H 8.229 8.229 8.733 -0.504 RESID 34 (Y): N 121.014 121.014 122.540 -1.526 RESID 34 (Y): HA 4.910 4.910 4.650 0.260 RESID 34 (Y): C 175.667 175.667 176.779 -1.112 RESID 34 (Y): CA 56.984 56.984 58.216 -1.232 RESID 34 (Y): CB 40.036 40.036 39.186 0.850 RESID 34 (Y): H 8.552 8.552 8.452 0.100 RESID 35 (V): N 124.624 124.624 122.607 2.017 RESID 35 (V): HA 4.301 4.301 3.951 0.350 RESID 35 (V): C 175.490 175.490 176.553 -1.063 RESID 35 (V): CA 61.869 61.869 62.962 -1.093 RESID 35 (V): CB 33.510 33.510 33.386 0.124 RESID 35 (V): H 9.337 9.337 8.283 1.054 RESID 36 (L): N 127.814 127.814 124.317 3.497 RESID 36 (L): HA 4.326 4.326 4.437 -0.111 RESID 36 (L): C 177.355 177.355 176.473 0.882 RESID 36 (L): CA 56.612 56.612 55.478 1.134 RESID 36 (L): CB 41.899 41.899 41.999 -0.100 RESID 36 (L): H 8.845 8.845 8.369 0.476 RESID 37 (T): N 112.016 112.016 113.423 -1.407 RESID 37 (T): HA 4.904 4.904 4.392 0.512 RESID 37 (T): C 173.228 173.228 174.501 -1.273 RESID 37 (T): CA 61.023 61.023 61.832 -0.809 RESID 37 (T): CB 70.829 70.829 69.776 1.053 RESID 37 (T): H 7.374 7.374 7.592 -0.218 RESID 38 (S): N 111.049 111.049 118.982 -7.933 RESID 38 (S): HA 4.635 4.635 4.732 -0.097 RESID 38 (S): C 174.606 174.606 173.246 1.360 RESID 38 (S): CA 57.957 57.957 57.306 0.651 RESID 38 (S): CB 63.849 63.849 63.386 0.463 RESID 38 (S): H 8.387 8.387 8.337 0.050 RESID 39 (H): N 122.230 122.230 122.869 -0.639 RESID 39 (H): HA 4.768 4.768 4.378 0.390 RESID 39 (H): C 173.143 173.143 174.588 -1.445 RESID 39 (H): CA 56.328 56.328 57.031 -0.703 RESID 39 (H): CB 29.938 29.938 29.505 0.433 RESID 39 (H): H 8.424 8.424 8.022 0.402 RESID 40 (V): N 126.582 126.582 121.429 5.153 RESID 40 (V): HA 4.915 4.915 4.161 0.754 RESID 40 (V): C 175.763 175.763 175.337 0.426 RESID 40 (V): CA 60.612 60.612 61.556 -0.945 RESID 40 (V): CB 34.085 34.085 31.930 2.155 RESID 40 (V): H 8.364 8.364 8.218 0.146 RESID 41 (S): N 121.067 121.067 121.824 -0.757 RESID 41 (S): HA 4.947 4.947 5.041 -0.094 RESID 41 (S): C 174.505 174.505 174.573 -0.068 RESID 41 (S): CA 57.001 57.001 56.580 0.422 RESID 41 (S): CB 65.504 65.504 64.812 0.692 RESID 41 (S): H 9.297 9.297 9.093 0.204 RESID 42 (K): N 123.812 123.812 120.118 3.694 RESID 42 (K): HA 4.905 4.905 4.506 0.399 RESID 42 (K): C 175.037 175.037 175.803 -0.766 RESID 42 (K): CA 56.600 56.600 55.930 0.670 RESID 42 (K): CB 32.827 32.827 32.770 0.057 RESID 42 (K): H 8.962 8.962 8.573 0.389 RESID 43 (N): N 115.779 115.779 120.690 -4.911 RESID 43 (N): HA 4.906 4.906 4.735 0.171 RESID 43 (N): C 173.479 173.479 174.361 -0.882 RESID 43 (N): CA 51.840 51.840 53.129 -1.289 RESID 43 (N): CB 40.763 40.763 39.762 1.001 RESID 43 (N): H 8.053 8.053 7.569 0.484 RESID 44 (R): N 124.471 124.471 120.931 3.540 RESID 44 (R): HA 3.217 3.217 4.059 -0.842 RESID 44 (R): C 173.869 173.869 173.664 0.205 RESID 44 (R): CA 54.034 54.034 53.470 0.564 RESID 44 (R): CB 29.917 29.917 30.630 -0.713 RESID 44 (R): H 8.565 8.565 8.336 0.229 RESID 45 (P): HA 4.123 4.123 4.438 -0.315 RESID 45 (P): C 176.434 176.434 175.947 0.487 RESID 45 (P): CA 62.292 62.292 61.899 0.393 RESID 45 (P): CB 32.110 32.110 32.426 -0.316 RESID 46 (K): N 122.529 122.529 119.506 3.023 RESID 46 (K): HA 4.110 4.110 4.204 -0.094 RESID 46 (K): C 176.931 176.931 177.103 -0.172 RESID 46 (K): CA 57.000 57.000 57.413 -0.413 RESID 46 (K): CB 33.095 33.095 32.992 0.103 RESID 46 (K): H 8.470 8.470 8.232 0.238 RESID 47 (N): N 117.122 117.122 119.981 -2.859 RESID 47 (N): HA 4.589 4.589 4.694 -0.105 RESID 47 (N): C 174.011 174.011 173.481 0.530 RESID 47 (N): CA 53.493 53.493 52.732 0.761 RESID 47 (N): CB 37.868 37.868 37.383 0.485 RESID 47 (N): H 8.745 8.745 8.283 0.462 RESID 48 (A): N 119.908 119.908 123.435 -3.527 RESID 48 (A): HA 4.609 4.609 4.508 0.101 RESID 48 (A): C 176.506 176.506 175.493 1.013 RESID 48 (A): CA 51.136 51.136 51.602 -0.466 RESID 48 (A): CB 22.389 22.389 21.448 0.942 RESID 48 (A): H 7.394 7.394 7.931 -0.537 RESID 49 (I): N 123.192 123.192 122.417 0.775 RESID 49 (I): HA 4.140 4.140 4.400 -0.260 RESID 49 (I): C 174.731 174.731 175.348 -0.617 RESID 49 (I): CA 61.597 61.597 60.345 1.252 RESID 49 (I): CB 38.166 38.166 37.103 1.063 RESID 49 (I): H 8.878 8.878 8.780 0.098 RESID 50 (V): N 127.552 127.552 125.153 2.399 RESID 50 (V): HA 5.289 5.289 5.627 -0.338 RESID 50 (V): C 176.411 176.411 175.565 0.846 RESID 50 (V): CA 60.499 60.499 59.690 0.809 RESID 50 (V): CB 33.890 33.890 32.416 1.474 RESID 50 (V): H 8.371 8.371 8.350 0.021 RESID 51 (I): N 126.906 126.906 128.445 -1.539 RESID 51 (I): HA 4.691 4.691 4.410 0.281 RESID 51 (I): C 175.322 175.322 175.199 0.123 RESID 51 (I): CA 59.439 59.439 60.296 -0.857 RESID 51 (I): CB 41.189 41.189 39.766 1.423 RESID 51 (I): H 9.314 9.314 9.042 0.272 RESID 52 (K): N 123.523 123.523 128.133 -4.610 RESID 52 (K): HA 4.686 4.686 4.357 0.329 RESID 52 (K): C 178.237 178.237 177.875 0.362 RESID 52 (K): CA 56.120 56.120 56.725 -0.605 RESID 52 (K): CB 33.392 33.392 33.337 0.055 RESID 52 (K): H 8.737 8.737 8.878 -0.141 RESID 53 (M): N 119.701 119.701 124.576 -4.875 RESID 53 (M): HA 3.908 3.908 4.039 -0.131 RESID 53 (M): C 177.401 177.401 178.155 -0.754 RESID 53 (M): CA 58.725 58.725 60.061 -1.336 RESID 53 (M): CB 33.383 33.383 32.245 1.138 RESID 53 (M): H 8.799 8.799 8.612 0.187 RESID 54 (D): N 113.357 113.357 117.581 -4.224 RESID 54 (D): HA 4.288 4.288 4.296 -0.008 RESID 54 (D): C 176.649 176.649 176.959 -0.310 RESID 54 (D): CA 56.682 56.682 56.440 0.242 RESID 54 (D): CB 40.670 40.670 40.696 -0.026 RESID 54 (D): H 8.262 8.262 8.525 -0.263 RESID 55 (N): N 114.935 114.935 116.166 -1.231 RESID 55 (N): HA 5.001 5.001 4.679 0.322 RESID 55 (N): C 175.032 175.032 175.663 -0.631 RESID 55 (N): CA 52.897 52.897 53.711 -0.814 RESID 55 (N): CB 39.184 39.184 39.345 -0.161 RESID 55 (N): H 7.971 7.971 7.910 0.061 RESID 56 (L): N 120.385 120.385 122.156 -1.771 RESID 56 (L): HA 4.488 4.488 4.551 -0.062 RESID 56 (L): C 174.131 174.131 174.885 -0.754 RESID 56 (L): CA 52.912 52.912 51.910 1.002 RESID 56 (L): CB 41.958 41.958 41.002 0.956 RESID 56 (L): H 7.331 7.331 7.548 -0.217 RESID 57 (P): HA 4.617 4.617 4.484 0.133 RESID 57 (P): C 178.627 178.627 177.705 0.922 RESID 57 (P): CA 62.751 62.751 62.728 0.023 RESID 57 (P): CB 32.718 32.718 32.352 0.366 RESID 58 (I): N 125.295 125.295 120.249 5.046 RESID 58 (I): HA 3.783 3.783 3.764 0.019 RESID 58 (I): C 176.776 176.776 177.605 -0.829 RESID 58 (I): CA 64.583 64.583 63.885 0.698 RESID 58 (I): CB 37.959 37.959 37.486 0.473 RESID 58 (I): H 8.882 8.882 8.402 0.480 RESID 59 (E): N 118.869 118.869 120.070 -1.201 RESID 59 (E): HA 4.254 4.254 4.025 0.229 RESID 59 (E): C 179.370 179.370 178.808 0.562 RESID 59 (E): CA 59.757 59.757 59.468 0.289 RESID 59 (E): CB 29.053 29.053 29.025 0.028 RESID 59 (E): H 9.348 9.348 8.600 0.748 RESID 60 (V): N 118.990 118.990 119.532 -0.542 RESID 60 (V): HA 3.772 3.772 3.646 0.126 RESID 60 (V): C 177.451 177.451 177.570 -0.119 RESID 60 (V): CA 65.331 65.331 66.431 -1.100 RESID 60 (V): CB 31.869 31.869 31.548 0.321 RESID 60 (V): H 7.290 7.290 7.664 -0.374 RESID 61 (K): N 120.824 120.824 119.968 0.856 RESID 61 (K): HA 3.782 3.782 3.867 -0.085 RESID 61 (K): C 179.444 179.444 178.723 0.721 RESID 61 (K): CA 61.060 61.060 59.922 1.138 RESID 61 (K): CB 32.196 32.196 31.803 0.393 RESID 61 (K): H 8.043 8.043 7.678 0.365 RESID 62 (D): N 119.231 119.231 120.363 -1.132 RESID 62 (D): HA 4.427 4.427 4.315 0.112 RESID 62 (D): C 178.420 178.420 178.025 0.395 RESID 62 (D): CA 57.851 57.851 57.672 0.179 RESID 62 (D): CB 40.780 40.780 40.769 0.011 RESID 62 (D): H 8.766 8.766 8.297 0.469 RESID 63 (K): N 119.623 119.623 119.454 0.169 RESID 63 (K): HA 4.025 4.025 4.028 -0.003 RESID 63 (K): C 178.866 178.866 179.351 -0.485 RESID 63 (K): CA 59.667 59.667 59.374 0.293 RESID 63 (K): CB 32.929 32.929 32.507 0.422 RESID 63 (K): H 7.391 7.391 7.483 -0.092 RESID 64 (L): N 118.806 118.806 119.422 -0.616 RESID 64 (L): HA 4.216 4.216 4.004 0.212 RESID 64 (L): C 178.793 178.793 178.643 0.150 RESID 64 (L): CA 58.011 58.011 58.013 -0.002 RESID 64 (L): CB 42.251 42.251 41.279 0.972 RESID 64 (L): H 8.357 8.357 8.400 -0.043 RESID 65 (T): N 115.102 115.102 114.951 0.151 RESID 65 (T): HA 3.920 3.920 3.725 0.195 RESID 65 (T): C 176.410 176.410 176.217 0.193 RESID 65 (T): CA 66.705 66.705 66.787 -0.082 RESID 65 (T): CB 68.876 68.876 68.449 0.427 RESID 65 (T): H 8.343 8.343 8.194 0.149 RESID 66 (R): N 119.405 119.405 119.754 -0.349 RESID 66 (R): HA 4.067 4.067 4.018 0.049 RESID 66 (R): C 177.988 177.988 177.896 0.092 RESID 66 (R): CA 58.961 58.961 58.978 -0.017 RESID 66 (R): CB 30.302 30.302 30.279 0.023 RESID 66 (R): H 7.832 7.832 8.002 -0.170 RESID 67 (F): N 117.304 117.304 119.401 -2.097 RESID 67 (F): HA 4.323 4.323 4.431 -0.108 RESID 67 (F): C 177.141 177.141 176.147 0.994 RESID 67 (F): CA 59.989 59.989 60.242 -0.253 RESID 67 (F): CB 39.269 39.269 40.236 -0.967 RESID 67 (F): H 8.190 8.190 8.079 0.111 RESID 68 (F): N 114.297 114.297 112.962 1.335 RESID 68 (F): HA 4.696 4.696 4.559 0.137 RESID 68 (F): C 175.969 175.969 175.783 0.186 RESID 68 (F): CA 59.112 59.112 57.649 1.463 RESID 68 (F): CB 40.100 40.100 39.442 0.658 RESID 68 (F): H 8.087 8.087 7.886 0.201 RESID 69 (L): N 119.594 119.594 122.065 -2.471 RESID 69 (L): HA 4.476 4.476 4.473 0.003 RESID 69 (L): C 177.425 177.425 177.252 0.173 RESID 69 (L): CA 55.805 55.805 55.036 0.769 RESID 69 (L): CB 41.399 41.399 41.802 -0.403 RESID 69 (L): H 7.823 7.823 7.384 0.439 RESID 70 (L): N 119.723 119.723 116.866 2.857 RESID 70 (L): HA 4.341 4.341 4.393 -0.052 RESID 70 (L): C 177.443 177.443 177.315 0.128 RESID 70 (L): CA 55.288 55.288 55.520 -0.232 RESID 70 (L): CB 42.205 42.205 41.222 0.983 RESID 70 (L): H 7.905 7.905 7.434 0.471 RESID 71 (E): N 120.533 120.533 118.991 1.542 RESID 71 (E): HA 4.200 4.200 4.175 0.025 RESID 71 (E): C 176.250 176.250 175.869 0.381 RESID 71 (E): CA 56.609 56.609 55.051 1.558 RESID 71 (E): CB 30.475 30.475 30.029 0.446 RESID 71 (E): H 8.244 8.244 7.453 0.791 RESID 72 (H): N 119.783 119.783 118.137 1.646 RESID 72 (H): HA 4.623 4.623 4.369 0.254 RESID 72 (H): C 174.645 174.645 175.632 -0.987 RESID 72 (H): CA 55.737 55.737 54.931 0.806 RESID 72 (H): CB 29.901 29.901 29.075 0.826 RESID 72 (H): H 8.403 8.403 8.103 0.300 RESID 73 (H): N 120.199 120.199 124.293 -4.094 RESID 73 (H): HA 4.625 4.625 4.278 0.347 RESID 73 (H): C 174.552 174.552 175.402 -0.850 RESID 73 (H): CA 55.754 55.754 58.195 -2.441 RESID 73 (H): CB 29.976 29.976 30.316 -0.340 RESID 73 (H): H 8.539 8.539 8.740 -0.201 RESID 74 (H): N 120.457 120.457 116.554 3.903 RESID 74 (H): HA 4.655 4.655 4.522 0.133 RESID 74 (H): C 174.638 174.638 175.031 -0.393 RESID 74 (H): CA 55.771 55.771 53.642 2.129 RESID 74 (H): CB 29.916 29.916 28.599 1.317 RESID 74 (H): H 8.681 8.681 8.161 0.520 RESID 75 (H): N 120.782 120.782 122.853 -2.071 RESID 75 (H): HA 4.671 4.671 3.858 0.813 RESID 75 (H): C 174.525 174.525 174.164 0.361 RESID 75 (H): CA 55.758 55.758 54.871 0.887 RESID 75 (H): CB 29.934 29.934 26.908 3.026 RESID 75 (H): H 8.755 8.755 8.433 0.322 RESID 76 (H): N 120.737 120.737 118.814 1.923 RESID 76 (H): HA 4.666 4.666 4.582 0.084 RESID 76 (H): C 173.873 173.873 173.130 0.743 RESID 76 (H): CA 55.921 55.921 56.349 -0.428 RESID 76 (H): CB 29.848 29.848 32.453 -2.604 RESID 76 (H): H 8.693 8.693 8.047 0.646 N HA C CA CB H RESID 3 (K): -2.675 -0.148 0.549 -0.616 -0.310 -0.122 RESID 4 (H): 2.321 0.075 1.339 -0.390 -2.123 0.439 RESID 5 (G): 4.635 ----- 0.505 0.919 ----- 0.669 RESID 6 (K): 2.047 -0.913 -0.203 1.955 -2.933 -0.389 RESID 7 (Y): -1.727 0.173 0.467 -0.510 1.349 -0.154 RESID 8 (V): -3.021 -0.077 -0.443 0.673 0.087 0.040 RESID 9 (Y): 0.934 -0.091 -1.011 0.592 -0.215 0.359 RESID 10 (I): -1.759 0.286 -0.243 0.279 0.612 0.432 RESID 11 (D): -1.505 -0.071 -0.686 -0.598 1.480 -0.185 RESID 12 (L): 1.638 0.181 -1.741 -0.643 -1.944 -0.189 RESID 13 (N): 0.258 0.177 -0.637 -0.476 0.641 1.221 RESID 14 (N): -1.346 -0.030 0.974 -0.834 0.414 -0.238 RESID 15 (G): 4.286 ----- -0.249 0.078 ----- 0.485 RESID 16 (K): 0.099 0.262 1.628 -0.523 -0.038 0.147 RESID 17 (Y): -0.735 0.494 0.867 -0.928 -0.762 -0.031 RESID 18 (V): -1.371 0.354 -0.124 -0.579 1.208 0.312 RESID 19 (K): 0.067 -0.895 0.359 1.776 -0.004 0.090 RESID 20 (V): 2.733 0.477 -0.278 1.234 -0.127 0.433 RESID 21 (R): -2.485 0.097 -0.244 -0.306 2.387 0.435 RESID 22 (I): -2.940 0.207 1.046 1.034 1.509 -0.407 RESID 23 (L): -0.922 0.381 1.055 -0.218 2.227 -0.388 RESID 24 (K): -3.881 0.122 0.421 0.613 0.913 0.524 RESID 25 (S): -6.366 -0.086 0.468 -0.270 1.781 -0.309 RESID 26 (R): -2.102 -0.130 -0.976 -1.397 0.353 0.837 RESID 27 (D): -0.776 0.235 -0.678 -2.551 1.468 -0.066 RESID 28 (D): 2.396 0.061 -0.299 -0.082 -0.855 0.244 RESID 29 (N): 0.977 0.073 1.696 -0.076 -0.828 0.203 RESID 30 (S): -1.518 -0.157 1.451 -0.039 1.078 0.054 RESID 31 (V): -4.151 -0.095 1.168 1.555 -0.566 0.352 RESID 32 (E): -3.460 -0.313 0.141 1.249 1.226 -0.050 RESID 33 (K): -6.060 0.214 -0.933 0.179 1.509 -0.504 RESID 34 (Y): -1.526 0.260 -1.112 -1.232 0.850 0.100 RESID 35 (V): 2.017 0.350 -1.063 -1.093 0.124 1.054 RESID 36 (L): 3.497 -0.111 0.882 1.134 -0.100 0.476 RESID 37 (T): -1.407 0.512 -1.273 -0.809 1.053 -0.218 RESID 38 (S): -7.933 -0.097 1.360 0.651 0.463 0.050 RESID 39 (H): -0.639 0.390 -1.445 -0.703 0.433 0.402 RESID 40 (V): 5.153 0.754 0.426 -0.945 2.155 0.146 RESID 41 (S): -0.757 -0.094 -0.068 0.422 0.692 0.204 RESID 42 (K): 3.694 0.399 -0.766 0.670 0.057 0.389 RESID 43 (N): -4.911 0.171 -0.882 -1.289 1.001 0.484 RESID 44 (R): 3.540 -0.842 0.205 0.564 -0.713 0.229 RESID 45 (P): ----- -0.315 0.487 0.393 -0.316 ----- RESID 46 (K): 3.023 -0.094 -0.172 -0.413 0.103 0.238 RESID 47 (N): -2.859 -0.105 0.530 0.761 0.485 0.462 RESID 48 (A): -3.527 0.101 1.013 -0.466 0.942 -0.537 RESID 49 (I): 0.775 -0.260 -0.617 1.252 1.063 0.098 RESID 50 (V): 2.399 -0.338 0.846 0.809 1.474 0.021 RESID 51 (I): -1.539 0.281 0.123 -0.857 1.423 0.272 RESID 52 (K): -4.610 0.329 0.362 -0.605 0.055 -0.141 RESID 53 (M): -4.875 -0.131 -0.754 -1.336 1.138 0.187 RESID 54 (D): -4.224 -0.008 -0.310 0.242 -0.026 -0.263 RESID 55 (N): -1.231 0.322 -0.631 -0.814 -0.161 0.061 RESID 56 (L): -1.771 -0.062 -0.754 1.002 0.956 -0.217 RESID 57 (P): ----- 0.133 0.922 0.023 0.366 ----- RESID 58 (I): 5.046 0.019 -0.829 0.698 0.473 0.480 RESID 59 (E): -1.201 0.229 0.562 0.289 0.028 0.748 RESID 60 (V): -0.542 0.126 -0.119 -1.100 0.321 -0.374 RESID 61 (K): 0.856 -0.085 0.721 1.138 0.393 0.365 RESID 62 (D): -1.132 0.112 0.395 0.179 0.011 0.469 RESID 63 (K): 0.169 -0.003 -0.485 0.293 0.422 -0.092 RESID 64 (L): -0.616 0.212 0.150 -0.002 0.972 -0.043 RESID 65 (T): 0.151 0.195 0.193 -0.082 0.427 0.149 RESID 66 (R): -0.349 0.049 0.092 -0.017 0.023 -0.170 RESID 67 (F): -2.097 -0.108 0.994 -0.253 -0.967 0.111 RESID 68 (F): 1.335 0.137 0.186 1.463 0.658 0.201 RESID 69 (L): -2.471 0.003 0.173 0.769 -0.403 0.439 RESID 70 (L): 2.857 -0.052 0.128 -0.232 0.983 0.471 RESID 71 (E): 1.542 0.025 0.381 1.558 0.446 0.791 RESID 72 (H): 1.646 0.254 -0.987 0.806 0.826 0.300 RESID 73 (H): -4.094 0.347 -0.850 -2.441 -0.340 -0.201 RESID 74 (H): 3.903 0.133 -0.393 2.129 1.317 0.520 RESID 75 (H): -2.071 0.813 0.361 0.887 3.026 0.322 RESID 76 (H): 1.923 0.084 0.743 -0.428 -2.604 0.646 DATA CS_STAT_INFO N RMS: 2.895 ppm Count: 72 Average Difference: 0.545 +/- 2.863 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 77 Average Difference: -0.044 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.799 ppm Count: 75 Average Difference: -0.077 +/- 0.800 ppm DATA CS_STAT_INFO CA RMS: 0.938 ppm Count: 75 Average Difference: -0.055 +/- 0.942 ppm DATA CS_STAT_INFO CB RMS: 1.132 ppm Count: 73 Average Difference: -0.375 +/- 1.076 ppm DATA CS_STAT_INFO HN RMS: 0.402 ppm Count: 72 Average Difference: -0.179 +/- 0.362 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.435 4.435 4.240 0.195 RESID 2 (L): C 176.773 176.773 176.574 0.199 RESID 2 (L): CA 55.299 55.299 55.561 -0.262 RESID 2 (L): CB 42.529 42.529 42.424 0.105 RESID 3 (K): N 123.220 123.220 122.071 1.149 RESID 3 (K): HA 4.325 4.325 3.880 0.445 RESID 3 (K): C 176.224 176.224 174.737 1.487 RESID 3 (K): CA 56.344 56.344 56.925 -0.581 RESID 3 (K): CB 33.335 33.335 30.667 2.668 RESID 3 (K): H 8.520 8.520 8.328 0.192 RESID 4 (H): N 119.727 119.727 119.832 -0.105 RESID 4 (H): HA 4.721 4.721 4.729 -0.008 RESID 4 (H): C 175.318 175.318 173.480 1.838 RESID 4 (H): CA 55.941 55.941 54.886 1.055 RESID 4 (H): CB 30.636 30.636 34.486 -3.850 RESID 4 (H): H 8.486 8.486 8.402 0.084 RESID 5 (G): N 110.318 110.318 109.262 1.056 RESID 5 (G): C 172.966 172.966 172.713 0.253 RESID 5 (G): CA 45.146 45.146 44.843 0.303 RESID 5 (G): H 8.602 8.602 8.631 -0.029 RESID 6 (K): N 120.808 120.808 125.441 -4.633 RESID 6 (K): HA 4.438 4.438 4.851 -0.413 RESID 6 (K): C 175.168 175.168 175.045 0.123 RESID 6 (K): CA 56.179 56.179 54.469 1.710 RESID 6 (K): CB 34.277 34.277 35.539 -1.262 RESID 6 (K): H 8.275 8.275 8.247 0.028 RESID 7 (Y): N 118.666 118.666 121.269 -2.603 RESID 7 (Y): HA 5.513 5.513 5.175 0.338 RESID 7 (Y): C 176.004 176.004 176.345 -0.341 RESID 7 (Y): CA 56.971 56.971 58.768 -1.797 RESID 7 (Y): CB 41.032 41.032 39.069 1.963 RESID 7 (Y): H 8.351 8.351 8.651 -0.300 RESID 8 (V): N 115.920 115.920 119.500 -3.580 RESID 8 (V): HA 4.860 4.860 4.894 -0.034 RESID 8 (V): C 173.220 173.220 173.575 -0.355 RESID 8 (V): CA 59.694 59.694 58.961 0.733 RESID 8 (V): CB 35.246 35.246 34.934 0.312 RESID 8 (V): H 9.057 9.057 9.013 0.044 RESID 9 (Y): N 118.786 118.786 117.740 1.046 RESID 9 (Y): HA 5.515 5.515 5.625 -0.110 RESID 9 (Y): C 175.072 175.072 176.007 -0.935 RESID 9 (Y): CA 56.576 56.576 55.867 0.709 RESID 9 (Y): CB 41.532 41.532 42.038 -0.506 RESID 9 (Y): H 9.117 9.117 8.540 0.577 RESID 10 (I): N 121.376 121.376 122.797 -1.421 RESID 10 (I): HA 4.887 4.887 4.488 0.399 RESID 10 (I): C 176.044 176.044 176.229 -0.185 RESID 10 (I): CA 58.948 58.948 58.836 0.112 RESID 10 (I): CB 38.537 38.537 37.612 0.925 RESID 10 (I): H 9.514 9.514 8.923 0.591 RESID 11 (D): N 126.501 126.501 128.547 -2.046 RESID 11 (D): HA 4.390 4.390 4.283 0.107 RESID 11 (D): C 175.850 175.850 176.130 -0.280 RESID 11 (D): CA 53.377 53.377 54.399 -1.022 RESID 11 (D): CB 41.808 41.808 40.258 1.550 RESID 11 (D): H 8.676 8.676 8.798 -0.122 RESID 12 (L): N 127.505 127.505 124.595 2.910 RESID 12 (L): HA 4.319 4.319 4.107 0.212 RESID 12 (L): C 176.132 176.132 177.747 -1.615 RESID 12 (L): CA 55.439 55.439 55.903 -0.464 RESID 12 (L): CB 40.312 40.312 42.086 -1.774 RESID 12 (L): H 7.692 7.692 7.572 0.120 RESID 13 (N): N 114.351 114.351 114.584 -0.233 RESID 13 (N): HA 4.391 4.391 4.210 0.181 RESID 13 (N): C 174.440 174.440 175.722 -1.282 RESID 13 (N): CA 54.482 54.482 55.304 -0.822 RESID 13 (N): CB 37.861 37.861 36.831 1.030 RESID 13 (N): H 9.187 9.187 7.791 1.396 RESID 14 (N): N 115.057 115.057 117.457 -2.400 RESID 14 (N): HA 4.779 4.779 4.697 0.082 RESID 14 (N): C 176.213 176.213 175.339 0.874 RESID 14 (N): CA 52.149 52.149 52.999 -0.850 RESID 14 (N): CB 38.727 38.727 37.123 1.604 RESID 14 (N): H 7.737 7.737 8.300 -0.563 RESID 15 (G): N 110.453 110.453 105.726 4.727 RESID 15 (G): C 172.968 172.968 173.213 -0.245 RESID 15 (G): CA 45.136 45.136 45.059 0.077 RESID 15 (G): H 8.744 8.744 7.539 1.205 RESID 16 (K): N 116.557 116.557 116.770 -0.213 RESID 16 (K): HA 4.992 4.992 5.017 -0.025 RESID 16 (K): C 175.214 175.214 173.873 1.341 RESID 16 (K): CA 54.653 54.653 55.079 -0.426 RESID 16 (K): CB 35.359 35.359 35.779 -0.420 RESID 16 (K): H 7.559 7.559 7.404 0.155 RESID 17 (Y): N 117.020 117.020 117.077 -0.057 RESID 17 (Y): HA 5.551 5.551 4.786 0.765 RESID 17 (Y): C 175.491 175.491 174.295 1.196 RESID 17 (Y): CA 56.255 56.255 57.068 -0.813 RESID 17 (Y): CB 42.270 42.270 43.188 -0.918 RESID 17 (Y): H 8.577 8.577 8.286 0.291 RESID 18 (V): N 121.032 121.032 120.986 0.046 RESID 18 (V): HA 5.027 5.027 4.366 0.661 RESID 18 (V): C 174.046 174.046 174.042 0.004 RESID 18 (V): CA 59.711 59.711 60.348 -0.637 RESID 18 (V): CB 35.076 35.076 33.614 1.462 RESID 18 (V): H 8.829 8.829 8.478 0.351 RESID 19 (K): N 130.251 130.251 129.948 0.303 RESID 19 (K): HA 4.055 4.055 4.729 -0.674 RESID 19 (K): C 175.628 175.628 175.271 0.357 RESID 19 (K): CA 56.975 56.975 55.349 1.627 RESID 19 (K): CB 33.380 33.380 33.038 0.343 RESID 19 (K): H 8.388 8.388 8.549 -0.161 RESID 20 (V): N 127.530 127.530 125.589 1.941 RESID 20 (V): HA 4.946 4.946 4.429 0.517 RESID 20 (V): C 173.581 173.581 173.993 -0.412 RESID 20 (V): CA 60.483 60.483 59.642 0.841 RESID 20 (V): CB 35.665 35.665 36.149 -0.484 RESID 20 (V): H 9.428 9.428 8.913 0.515 RESID 21 (R): N 125.804 125.804 128.509 -2.705 RESID 21 (R): HA 4.716 4.716 4.618 0.098 RESID 21 (R): C 174.905 174.905 175.048 -0.143 RESID 21 (R): CA 54.864 54.864 55.021 -0.157 RESID 21 (R): CB 32.881 32.881 30.548 2.333 RESID 21 (R): H 9.084 9.084 8.613 0.471 RESID 22 (I): N 124.167 124.167 126.985 -2.818 RESID 22 (I): HA 4.624 4.624 4.296 0.328 RESID 22 (I): C 175.887 175.887 174.803 1.084 RESID 22 (I): CA 59.717 59.717 58.921 0.796 RESID 22 (I): CB 38.699 38.699 37.054 1.645 RESID 22 (I): H 8.554 8.554 9.012 -0.458 RESID 23 (L): N 128.981 128.981 129.588 -0.607 RESID 23 (L): HA 4.663 4.663 4.618 0.045 RESID 23 (L): C 176.174 176.174 175.779 0.395 RESID 23 (L): CA 53.897 53.897 54.295 -0.398 RESID 23 (L): CB 43.556 43.556 41.244 2.312 RESID 23 (L): H 8.835 8.835 8.891 -0.056 RESID 24 (K): N 122.797 122.797 127.302 -4.505 RESID 24 (K): HA 4.568 4.568 5.318 -0.750 RESID 24 (K): C 176.407 176.407 175.173 1.234 RESID 24 (K): CA 55.808 55.808 54.922 0.886 RESID 24 (K): CB 34.082 34.082 35.312 -1.230 RESID 24 (K): H 8.566 8.566 8.911 -0.345 RESID 25 (S): N 118.453 118.453 120.791 -2.338 RESID 25 (S): HA 4.477 4.477 4.813 -0.336 RESID 25 (S): C 175.038 175.038 173.442 1.596 RESID 25 (S): CA 58.146 58.146 58.041 0.105 RESID 25 (S): CB 63.977 63.977 64.990 -1.013 RESID 25 (S): H 8.668 8.668 8.915 -0.247 RESID 26 (R): N 123.008 123.008 125.193 -2.185 RESID 26 (R): HA 4.284 4.284 4.202 0.082 RESID 26 (R): C 176.640 176.640 176.266 0.374 RESID 26 (R): CA 57.171 57.171 57.462 -0.291 RESID 26 (R): CB 30.748 30.748 30.468 0.280 RESID 26 (R): H 8.667 8.667 8.486 0.181 RESID 27 (D): N 118.281 118.281 117.846 0.435 RESID 27 (D): HA 4.598 4.598 4.334 0.264 RESID 27 (D): C 176.028 176.028 177.338 -1.310 RESID 27 (D): CA 54.657 54.657 57.048 -2.391 RESID 27 (D): CB 41.416 41.416 40.510 0.906 RESID 27 (D): H 8.246 8.246 8.374 -0.128 RESID 28 (D): N 118.646 118.646 117.176 1.470 RESID 28 (D): HA 4.563 4.563 4.493 0.070 RESID 28 (D): C 176.165 176.165 176.636 -0.471 RESID 28 (D): CA 54.822 54.822 56.181 -1.359 RESID 28 (D): CB 41.150 41.150 41.591 -0.441 RESID 28 (D): H 8.034 8.034 8.421 -0.387 RESID 29 (N): N 117.519 117.519 114.380 3.139 RESID 29 (N): HA 4.734 4.734 4.723 0.011 RESID 29 (N): C 175.116 175.116 173.193 1.923 RESID 29 (N): CA 53.951 53.951 54.043 -0.092 RESID 29 (N): CB 38.779 38.779 39.987 -1.208 RESID 29 (N): H 8.473 8.473 8.480 -0.007 RESID 30 (S): N 114.910 114.910 115.048 -0.138 RESID 30 (S): HA 4.493 4.493 4.753 -0.260 RESID 30 (S): C 174.235 174.235 173.140 1.095 RESID 30 (S): CA 58.669 58.669 58.286 0.383 RESID 30 (S): CB 64.403 64.403 63.491 0.912 RESID 30 (S): H 8.206 8.206 8.264 -0.058 RESID 31 (V): N 121.640 121.640 126.203 -4.563 RESID 31 (V): HA 4.090 4.090 4.223 -0.133 RESID 31 (V): C 175.873 175.873 174.415 1.458 RESID 31 (V): CA 62.939 62.939 62.302 0.637 RESID 31 (V): CB 32.878 32.878 33.253 -0.375 RESID 31 (V): H 8.242 8.242 8.135 0.107 RESID 32 (E): N 125.144 125.144 127.158 -2.014 RESID 32 (E): HA 4.417 4.417 5.382 -0.965 RESID 32 (E): C 175.532 175.532 175.115 0.417 RESID 32 (E): CA 56.886 56.886 54.933 1.953 RESID 32 (E): CB 31.059 31.059 32.254 -1.194 RESID 32 (E): H 8.679 8.679 8.574 0.105 RESID 33 (K): N 120.222 120.222 125.147 -4.925 RESID 33 (K): HA 4.574 4.574 4.530 0.044 RESID 33 (K): C 174.194 174.194 174.593 -0.399 RESID 33 (K): CA 55.324 55.324 54.615 0.709 RESID 33 (K): CB 35.258 35.258 35.093 0.165 RESID 33 (K): H 8.229 8.229 8.507 -0.278 RESID 34 (Y): N 121.014 121.014 121.217 -0.203 RESID 34 (Y): HA 4.910 4.910 4.768 0.142 RESID 34 (Y): C 175.667 175.667 176.420 -0.753 RESID 34 (Y): CA 56.984 56.984 57.284 -0.300 RESID 34 (Y): CB 40.036 40.036 39.739 0.297 RESID 34 (Y): H 8.552 8.552 8.368 0.184 RESID 35 (V): N 124.624 124.624 122.156 2.468 RESID 35 (V): HA 4.301 4.301 4.023 0.278 RESID 35 (V): C 175.490 175.490 176.327 -0.837 RESID 35 (V): CA 61.869 61.869 62.797 -0.928 RESID 35 (V): CB 33.510 33.510 33.172 0.338 RESID 35 (V): H 9.337 9.337 8.323 1.014 RESID 36 (L): N 127.814 127.814 126.525 1.289 RESID 36 (L): HA 4.326 4.326 4.512 -0.186 RESID 36 (L): C 177.355 177.355 177.067 0.288 RESID 36 (L): CA 56.612 56.612 55.235 1.377 RESID 36 (L): CB 41.899 41.899 40.592 1.307 RESID 36 (L): H 8.845 8.845 8.479 0.366 RESID 37 (T): N 112.016 112.016 114.712 -2.696 RESID 37 (T): HA 4.904 4.904 4.336 0.568 RESID 37 (T): C 173.228 173.228 174.652 -1.424 RESID 37 (T): CA 61.023 61.023 62.142 -1.119 RESID 37 (T): CB 70.829 70.829 69.805 1.024 RESID 37 (T): H 7.374 7.374 7.757 -0.383 RESID 38 (S): N 111.049 111.049 118.040 -6.991 RESID 38 (S): HA 4.635 4.635 4.689 -0.054 RESID 38 (S): C 174.606 174.606 173.515 1.091 RESID 38 (S): CA 57.957 57.957 56.882 1.075 RESID 38 (S): CB 63.849 63.849 63.252 0.597 RESID 38 (S): H 8.387 8.387 7.990 0.397 RESID 39 (H): N 122.230 122.230 123.589 -1.359 RESID 39 (H): HA 4.768 4.768 4.337 0.431 RESID 39 (H): C 173.143 173.143 174.316 -1.173 RESID 39 (H): CA 56.328 56.328 57.367 -1.038 RESID 39 (H): CB 29.938 29.938 30.139 -0.201 RESID 39 (H): H 8.424 8.424 7.424 1.000 RESID 40 (V): N 126.582 126.582 121.952 4.630 RESID 40 (V): HA 4.915 4.915 4.660 0.255 RESID 40 (V): C 175.763 175.763 175.146 0.617 RESID 40 (V): CA 60.612 60.612 59.802 0.810 RESID 40 (V): CB 34.085 34.085 34.376 -0.291 RESID 40 (V): H 8.364 8.364 8.274 0.090 RESID 41 (S): N 121.067 121.067 117.280 3.787 RESID 41 (S): HA 4.947 4.947 4.755 0.192 RESID 41 (S): C 174.505 174.505 173.650 0.855 RESID 41 (S): CA 57.001 57.001 56.415 0.586 RESID 41 (S): CB 65.504 65.504 65.170 0.334 RESID 41 (S): H 9.297 9.297 8.930 0.367 RESID 42 (K): N 123.812 123.812 124.625 -0.813 RESID 42 (K): HA 4.905 4.905 4.295 0.610 RESID 42 (K): C 175.037 175.037 175.758 -0.721 RESID 42 (K): CA 56.600 56.600 55.849 0.750 RESID 42 (K): CB 32.827 32.827 32.820 0.007 RESID 42 (K): H 8.962 8.962 8.589 0.373 RESID 43 (N): N 115.779 115.779 119.317 -3.538 RESID 43 (N): HA 4.906 4.906 4.733 0.173 RESID 43 (N): C 173.479 173.479 174.014 -0.535 RESID 43 (N): CA 51.840 51.840 52.580 -0.740 RESID 43 (N): CB 40.763 40.763 40.251 0.512 RESID 43 (N): H 8.053 8.053 7.526 0.527 RESID 44 (R): N 124.471 124.471 121.442 3.029 RESID 44 (R): HA 3.217 3.217 4.031 -0.814 RESID 44 (R): C 173.869 173.869 173.670 0.199 RESID 44 (R): CA 54.034 54.034 53.595 0.439 RESID 44 (R): CB 29.917 29.917 30.126 -0.209 RESID 44 (R): H 8.565 8.565 8.305 0.260 RESID 45 (P): HA 4.123 4.123 4.320 -0.197 RESID 45 (P): C 176.434 176.434 175.885 0.549 RESID 45 (P): CA 62.292 62.292 61.954 0.338 RESID 45 (P): CB 32.110 32.110 31.842 0.268 RESID 46 (K): N 122.529 122.529 120.263 2.266 RESID 46 (K): HA 4.110 4.110 4.206 -0.096 RESID 46 (K): C 176.931 176.931 176.830 0.101 RESID 46 (K): CA 57.000 57.000 57.111 -0.111 RESID 46 (K): CB 33.095 33.095 33.170 -0.075 RESID 46 (K): H 8.470 8.470 8.244 0.226 RESID 47 (N): N 117.122 117.122 120.361 -3.239 RESID 47 (N): HA 4.589 4.589 4.753 -0.164 RESID 47 (N): C 174.011 174.011 173.968 0.043 RESID 47 (N): CA 53.493 53.493 52.840 0.653 RESID 47 (N): CB 37.868 37.868 36.934 0.934 RESID 47 (N): H 8.745 8.745 8.302 0.443 RESID 48 (A): N 119.908 119.908 121.395 -1.487 RESID 48 (A): HA 4.609 4.609 4.587 0.022 RESID 48 (A): C 176.506 176.506 175.410 1.096 RESID 48 (A): CA 51.136 51.136 51.563 -0.427 RESID 48 (A): CB 22.389 22.389 21.348 1.041 RESID 48 (A): H 7.394 7.394 7.876 -0.482 RESID 49 (I): N 123.192 123.192 122.324 0.868 RESID 49 (I): HA 4.140 4.140 4.378 -0.238 RESID 49 (I): C 174.731 174.731 175.381 -0.650 RESID 49 (I): CA 61.597 61.597 60.369 1.228 RESID 49 (I): CB 38.166 38.166 37.045 1.121 RESID 49 (I): H 8.878 8.878 8.752 0.126 RESID 50 (V): N 127.552 127.552 124.921 2.631 RESID 50 (V): HA 5.289 5.289 5.583 -0.294 RESID 50 (V): C 176.411 176.411 175.496 0.915 RESID 50 (V): CA 60.499 60.499 60.258 0.242 RESID 50 (V): CB 33.890 33.890 33.057 0.833 RESID 50 (V): H 8.371 8.371 8.301 0.070 RESID 51 (I): N 126.906 126.906 127.931 -1.025 RESID 51 (I): HA 4.691 4.691 4.431 0.260 RESID 51 (I): C 175.322 175.322 175.395 -0.073 RESID 51 (I): CA 59.439 59.439 60.209 -0.770 RESID 51 (I): CB 41.189 41.189 40.813 0.376 RESID 51 (I): H 9.314 9.314 9.029 0.285 RESID 52 (K): N 123.523 123.523 125.989 -2.466 RESID 52 (K): HA 4.686 4.686 4.416 0.270 RESID 52 (K): C 178.237 178.237 177.940 0.297 RESID 52 (K): CA 56.120 56.120 56.464 -0.344 RESID 52 (K): CB 33.392 33.392 33.859 -0.467 RESID 52 (K): H 8.737 8.737 8.641 0.096 RESID 53 (M): N 119.701 119.701 123.178 -3.477 RESID 53 (M): HA 3.908 3.908 4.069 -0.161 RESID 53 (M): C 177.401 177.401 177.861 -0.460 RESID 53 (M): CA 58.725 58.725 59.874 -1.149 RESID 53 (M): CB 33.383 33.383 32.372 1.011 RESID 53 (M): H 8.799 8.799 8.784 0.015 RESID 54 (D): N 113.357 113.357 117.086 -3.729 RESID 54 (D): HA 4.288 4.288 4.353 -0.065 RESID 54 (D): C 176.649 176.649 177.335 -0.686 RESID 54 (D): CA 56.682 56.682 56.457 0.225 RESID 54 (D): CB 40.670 40.670 40.657 0.013 RESID 54 (D): H 8.262 8.262 8.490 -0.228 RESID 55 (N): N 114.935 114.935 116.260 -1.325 RESID 55 (N): HA 5.001 5.001 4.676 0.325 RESID 55 (N): C 175.032 175.032 176.057 -1.025 RESID 55 (N): CA 52.897 52.897 54.397 -1.500 RESID 55 (N): CB 39.184 39.184 39.336 -0.152 RESID 55 (N): H 7.971 7.971 7.720 0.251 RESID 56 (L): N 120.385 120.385 122.200 -1.815 RESID 56 (L): HA 4.488 4.488 4.318 0.170 RESID 56 (L): C 174.131 174.131 174.972 -0.841 RESID 56 (L): CA 52.912 52.912 52.150 0.762 RESID 56 (L): CB 41.958 41.958 40.172 1.786 RESID 56 (L): H 7.331 7.331 7.632 -0.301 RESID 57 (P): HA 4.617 4.617 4.488 0.129 RESID 57 (P): C 178.627 178.627 177.573 1.054 RESID 57 (P): CA 62.751 62.751 62.592 0.159 RESID 57 (P): CB 32.718 32.718 32.303 0.415 RESID 58 (I): N 125.295 125.295 120.114 5.181 RESID 58 (I): HA 3.783 3.783 3.761 0.022 RESID 58 (I): C 176.776 176.776 177.424 -0.648 RESID 58 (I): CA 64.583 64.583 64.028 0.555 RESID 58 (I): CB 37.959 37.959 37.504 0.455 RESID 58 (I): H 8.882 8.882 8.367 0.515 RESID 59 (E): N 118.869 118.869 119.996 -1.127 RESID 59 (E): HA 4.254 4.254 4.092 0.162 RESID 59 (E): C 179.370 179.370 178.684 0.686 RESID 59 (E): CA 59.757 59.757 58.986 0.771 RESID 59 (E): CB 29.053 29.053 28.738 0.314 RESID 59 (E): H 9.348 9.348 8.789 0.559 RESID 60 (V): N 118.990 118.990 121.334 -2.344 RESID 60 (V): HA 3.772 3.772 3.586 0.186 RESID 60 (V): C 177.451 177.451 177.890 -0.439 RESID 60 (V): CA 65.331 65.331 66.104 -0.773 RESID 60 (V): CB 31.869 31.869 31.668 0.201 RESID 60 (V): H 7.290 7.290 7.466 -0.176 RESID 61 (K): N 120.824 120.824 119.396 1.428 RESID 61 (K): HA 3.782 3.782 3.907 -0.125 RESID 61 (K): C 179.444 179.444 178.673 0.771 RESID 61 (K): CA 61.060 61.060 59.953 1.107 RESID 61 (K): CB 32.196 32.196 31.891 0.305 RESID 61 (K): H 8.043 8.043 7.883 0.160 RESID 62 (D): N 119.231 119.231 120.415 -1.184 RESID 62 (D): HA 4.427 4.427 4.349 0.078 RESID 62 (D): C 178.420 178.420 177.966 0.454 RESID 62 (D): CA 57.851 57.851 57.594 0.257 RESID 62 (D): CB 40.780 40.780 40.601 0.179 RESID 62 (D): H 8.766 8.766 7.937 0.829 RESID 63 (K): N 119.623 119.623 119.448 0.175 RESID 63 (K): HA 4.025 4.025 4.039 -0.014 RESID 63 (K): C 178.866 178.866 179.347 -0.481 RESID 63 (K): CA 59.667 59.667 59.285 0.382 RESID 63 (K): CB 32.929 32.929 32.534 0.395 RESID 63 (K): H 7.391 7.391 7.515 -0.124 RESID 64 (L): N 118.806 118.806 119.601 -0.795 RESID 64 (L): HA 4.216 4.216 3.815 0.401 RESID 64 (L): C 178.793 178.793 178.341 0.452 RESID 64 (L): CA 58.011 58.011 57.845 0.166 RESID 64 (L): CB 42.251 42.251 41.407 0.844 RESID 64 (L): H 8.357 8.357 8.439 -0.082 RESID 65 (T): N 115.102 115.102 115.336 -0.234 RESID 65 (T): HA 3.920 3.920 3.578 0.342 RESID 65 (T): C 176.410 176.410 176.515 -0.105 RESID 65 (T): CA 66.705 66.705 67.100 -0.395 RESID 65 (T): CB 68.876 68.876 68.446 0.430 RESID 65 (T): H 8.343 8.343 8.116 0.227 RESID 66 (R): N 119.405 119.405 120.211 -0.806 RESID 66 (R): HA 4.067 4.067 4.033 0.034 RESID 66 (R): C 177.988 177.988 177.687 0.301 RESID 66 (R): CA 58.961 58.961 58.952 0.009 RESID 66 (R): CB 30.302 30.302 30.188 0.114 RESID 66 (R): H 7.832 7.832 7.948 -0.116 RESID 67 (F): N 117.304 117.304 119.293 -1.989 RESID 67 (F): HA 4.323 4.323 4.360 -0.037 RESID 67 (F): C 177.141 177.141 176.147 0.994 RESID 67 (F): CA 59.989 59.989 60.572 -0.583 RESID 67 (F): CB 39.269 39.269 40.320 -1.051 RESID 67 (F): H 8.190 8.190 7.578 0.612 RESID 68 (F): N 114.297 114.297 112.126 2.171 RESID 68 (F): HA 4.696 4.696 4.812 -0.116 RESID 68 (F): C 175.969 175.969 175.428 0.541 RESID 68 (F): CA 59.112 59.112 57.626 1.486 RESID 68 (F): CB 40.100 40.100 39.238 0.862 RESID 68 (F): H 8.087 8.087 7.747 0.340 RESID 69 (L): N 119.594 119.594 121.461 -1.867 RESID 69 (L): HA 4.476 4.476 4.481 -0.005 RESID 69 (L): C 177.425 177.425 176.635 0.790 RESID 69 (L): CA 55.805 55.805 55.758 0.047 RESID 69 (L): CB 41.399 41.399 43.239 -1.839 RESID 69 (L): H 7.823 7.823 7.017 0.806 RESID 70 (L): N 119.723 119.723 120.647 -0.924 RESID 70 (L): HA 4.341 4.341 3.939 0.402 RESID 70 (L): C 177.443 177.443 175.803 1.640 RESID 70 (L): CA 55.288 55.288 55.739 -0.451 RESID 70 (L): CB 42.205 42.205 39.252 2.953 RESID 70 (L): H 7.905 7.905 8.265 -0.360 RESID 71 (E): N 120.533 120.533 122.077 -1.544 RESID 71 (E): HA 4.200 4.200 4.040 0.160 RESID 71 (E): C 176.250 176.250 175.080 1.170 RESID 71 (E): CA 56.609 56.609 57.151 -0.542 RESID 71 (E): CB 30.475 30.475 29.762 0.713 RESID 71 (E): H 8.244 8.244 8.364 -0.120 RESID 72 (H): N 119.783 119.783 119.721 0.062 RESID 72 (H): HA 4.623 4.623 4.718 -0.095 RESID 72 (H): C 174.645 174.645 174.954 -0.309 RESID 72 (H): CA 55.737 55.737 55.656 0.081 RESID 72 (H): CB 29.901 29.901 30.031 -0.130 RESID 72 (H): H 8.403 8.403 8.565 -0.162 RESID 73 (H): N 120.199 120.199 118.762 1.437 RESID 73 (H): HA 4.625 4.625 4.384 0.241 RESID 73 (H): C 174.552 174.552 174.105 0.447 RESID 73 (H): CA 55.754 55.754 57.258 -1.504 RESID 73 (H): CB 29.976 29.976 30.639 -0.663 RESID 73 (H): H 8.539 8.539 7.916 0.623 RESID 74 (H): N 120.457 120.457 113.668 6.789 RESID 74 (H): HA 4.655 4.655 4.719 -0.064 RESID 74 (H): C 174.638 174.638 174.538 0.100 RESID 74 (H): CA 55.771 55.771 55.898 -0.127 RESID 74 (H): CB 29.916 29.916 32.911 -2.995 RESID 74 (H): H 8.681 8.681 7.890 0.791 RESID 75 (H): N 120.782 120.782 119.271 1.511 RESID 75 (H): HA 4.671 4.671 4.865 -0.194 RESID 75 (H): C 174.525 174.525 174.452 0.073 RESID 75 (H): CA 55.758 55.758 56.565 -0.807 RESID 75 (H): CB 29.934 29.934 28.455 1.479 RESID 75 (H): H 8.755 8.755 8.754 0.001 RESID 76 (H): N 120.737 120.737 120.859 -0.122 RESID 76 (H): HA 4.666 4.666 4.561 0.105 RESID 76 (H): C 173.873 173.873 173.795 0.078 RESID 76 (H): CA 55.921 55.921 56.298 -0.377 RESID 76 (H): CB 29.848 29.848 30.522 -0.674 RESID 76 (H): H 8.693 8.693 8.754 -0.061 N HA C CA CB H RESID 3 (K): 1.149 0.445 1.487 -0.581 2.668 0.192 RESID 4 (H): -0.105 -0.008 1.838 1.055 -3.850 0.084 RESID 5 (G): 1.056 ----- 0.253 0.303 ----- -0.029 RESID 6 (K): -4.633 -0.413 0.123 1.710 -1.262 0.028 RESID 7 (Y): -2.603 0.338 -0.341 -1.797 1.963 -0.300 RESID 8 (V): -3.580 -0.034 -0.355 0.733 0.312 0.044 RESID 9 (Y): 1.046 -0.110 -0.935 0.709 -0.506 0.577 RESID 10 (I): -1.421 0.399 -0.185 0.112 0.925 0.591 RESID 11 (D): -2.046 0.107 -0.280 -1.022 1.550 -0.122 RESID 12 (L): 2.910 0.212 -1.615 -0.464 -1.774 0.120 RESID 13 (N): -0.233 0.181 -1.282 -0.822 1.030 1.396 RESID 14 (N): -2.400 0.082 0.874 -0.850 1.604 -0.563 RESID 15 (G): 4.727 ----- -0.245 0.077 ----- 1.205 RESID 16 (K): -0.213 -0.025 1.341 -0.426 -0.420 0.155 RESID 17 (Y): -0.057 0.765 1.196 -0.813 -0.918 0.291 RESID 18 (V): 0.046 0.661 0.004 -0.637 1.462 0.351 RESID 19 (K): 0.303 -0.674 0.357 1.627 0.343 -0.161 RESID 20 (V): 1.941 0.517 -0.412 0.841 -0.484 0.515 RESID 21 (R): -2.705 0.098 -0.143 -0.157 2.333 0.471 RESID 22 (I): -2.818 0.328 1.084 0.796 1.645 -0.458 RESID 23 (L): -0.607 0.045 0.395 -0.398 2.312 -0.056 RESID 24 (K): -4.505 -0.750 1.234 0.886 -1.230 -0.345 RESID 25 (S): -2.338 -0.336 1.596 0.105 -1.013 -0.247 RESID 26 (R): -2.185 0.082 0.374 -0.291 0.280 0.181 RESID 27 (D): 0.435 0.264 -1.310 -2.391 0.906 -0.128 RESID 28 (D): 1.470 0.070 -0.471 -1.359 -0.441 -0.387 RESID 29 (N): 3.139 0.011 1.923 -0.092 -1.208 -0.007 RESID 30 (S): -0.138 -0.260 1.095 0.383 0.912 -0.058 RESID 31 (V): -4.563 -0.133 1.458 0.637 -0.375 0.107 RESID 32 (E): -2.014 -0.965 0.417 1.953 -1.194 0.105 RESID 33 (K): -4.925 0.044 -0.399 0.709 0.165 -0.278 RESID 34 (Y): -0.203 0.142 -0.753 -0.300 0.297 0.184 RESID 35 (V): 2.468 0.278 -0.837 -0.928 0.338 1.014 RESID 36 (L): 1.289 -0.186 0.288 1.377 1.307 0.366 RESID 37 (T): -2.696 0.568 -1.424 -1.119 1.024 -0.383 RESID 38 (S): -6.991 -0.054 1.091 1.075 0.597 0.397 RESID 39 (H): -1.359 0.431 -1.173 -1.038 -0.201 1.000 RESID 40 (V): 4.630 0.255 0.617 0.810 -0.291 0.090 RESID 41 (S): 3.787 0.192 0.855 0.586 0.334 0.367 RESID 42 (K): -0.813 0.610 -0.721 0.750 0.007 0.373 RESID 43 (N): -3.538 0.173 -0.535 -0.740 0.512 0.527 RESID 44 (R): 3.029 -0.814 0.199 0.439 -0.209 0.260 RESID 45 (P): ----- -0.197 0.549 0.338 0.268 ----- RESID 46 (K): 2.266 -0.096 0.101 -0.111 -0.075 0.226 RESID 47 (N): -3.239 -0.164 0.043 0.653 0.934 0.443 RESID 48 (A): -1.487 0.022 1.096 -0.427 1.041 -0.482 RESID 49 (I): 0.868 -0.238 -0.650 1.228 1.121 0.126 RESID 50 (V): 2.631 -0.294 0.915 0.242 0.833 0.070 RESID 51 (I): -1.025 0.260 -0.073 -0.770 0.376 0.285 RESID 52 (K): -2.466 0.270 0.297 -0.344 -0.467 0.096 RESID 53 (M): -3.477 -0.161 -0.460 -1.149 1.011 0.015 RESID 54 (D): -3.729 -0.065 -0.686 0.225 0.013 -0.228 RESID 55 (N): -1.325 0.325 -1.025 -1.500 -0.152 0.251 RESID 56 (L): -1.815 0.170 -0.841 0.762 1.786 -0.301 RESID 57 (P): ----- 0.129 1.054 0.159 0.415 ----- RESID 58 (I): 5.181 0.022 -0.648 0.555 0.455 0.515 RESID 59 (E): -1.127 0.162 0.686 0.771 0.314 0.559 RESID 60 (V): -2.344 0.186 -0.439 -0.773 0.201 -0.176 RESID 61 (K): 1.428 -0.125 0.771 1.107 0.305 0.160 RESID 62 (D): -1.184 0.078 0.454 0.257 0.179 0.829 RESID 63 (K): 0.175 -0.014 -0.481 0.382 0.395 -0.124 RESID 64 (L): -0.795 0.401 0.452 0.166 0.844 -0.082 RESID 65 (T): -0.234 0.342 -0.105 -0.395 0.430 0.227 RESID 66 (R): -0.806 0.034 0.301 0.009 0.114 -0.116 RESID 67 (F): -1.989 -0.037 0.994 -0.583 -1.051 0.612 RESID 68 (F): 2.171 -0.116 0.541 1.486 0.862 0.340 RESID 69 (L): -1.867 -0.005 0.790 0.047 -1.839 0.806 RESID 70 (L): -0.924 0.402 1.640 -0.451 2.953 -0.360 RESID 71 (E): -1.544 0.160 1.170 -0.542 0.713 -0.120 RESID 72 (H): 0.062 -0.095 -0.309 0.081 -0.130 -0.162 RESID 73 (H): 1.437 0.241 0.447 -1.504 -0.663 0.623 RESID 74 (H): 6.789 -0.064 0.100 -0.127 -2.995 0.791 RESID 75 (H): 1.511 -0.194 0.073 -0.807 1.479 0.001 RESID 76 (H): -0.122 0.105 0.078 -0.377 -0.674 -0.061 DATA CS_STAT_INFO N RMS: 2.611 ppm Count: 72 Average Difference: 0.462 +/- 2.588 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 77 Average Difference: -0.045 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 0.844 ppm Count: 75 Average Difference: -0.183 +/- 0.829 ppm DATA CS_STAT_INFO CA RMS: 0.859 ppm Count: 75 Average Difference: 0.003 +/- 0.865 ppm DATA CS_STAT_INFO CB RMS: 1.188 ppm Count: 73 Average Difference: -0.254 +/- 1.168 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 72 Average Difference: -0.170 +/- 0.404 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.435 4.435 4.718 -0.283 RESID 2 (L): C 176.773 176.773 175.487 1.286 RESID 2 (L): CA 55.299 55.299 55.521 -0.222 RESID 2 (L): CB 42.529 42.529 42.032 0.497 RESID 3 (K): N 123.220 123.220 125.068 -1.848 RESID 3 (K): HA 4.325 4.325 4.586 -0.261 RESID 3 (K): C 176.224 176.224 175.769 0.455 RESID 3 (K): CA 56.344 56.344 55.802 0.542 RESID 3 (K): CB 33.335 33.335 33.628 -0.293 RESID 3 (K): H 8.520 8.520 8.449 0.071 RESID 4 (H): N 119.727 119.727 122.469 -2.742 RESID 4 (H): HA 4.721 4.721 4.552 0.169 RESID 4 (H): C 175.318 175.318 175.242 0.076 RESID 4 (H): CA 55.941 55.941 57.557 -1.616 RESID 4 (H): CB 30.636 30.636 30.811 -0.176 RESID 4 (H): H 8.486 8.486 8.777 -0.291 RESID 5 (G): N 110.318 110.318 105.359 4.959 RESID 5 (G): C 172.966 172.966 172.614 0.352 RESID 5 (G): CA 45.146 45.146 44.327 0.819 RESID 5 (G): H 8.602 8.602 7.865 0.737 RESID 6 (K): N 120.808 120.808 125.046 -4.238 RESID 6 (K): HA 4.438 4.438 4.656 -0.218 RESID 6 (K): C 175.168 175.168 175.223 -0.055 RESID 6 (K): CA 56.179 56.179 54.763 1.416 RESID 6 (K): CB 34.277 34.277 34.551 -0.274 RESID 6 (K): H 8.275 8.275 8.139 0.136 RESID 7 (Y): N 118.666 118.666 120.718 -2.052 RESID 7 (Y): HA 5.513 5.513 5.380 0.133 RESID 7 (Y): C 176.004 176.004 176.240 -0.236 RESID 7 (Y): CA 56.971 56.971 57.445 -0.474 RESID 7 (Y): CB 41.032 41.032 39.242 1.790 RESID 7 (Y): H 8.351 8.351 8.592 -0.241 RESID 8 (V): N 115.920 115.920 117.628 -1.708 RESID 8 (V): HA 4.860 4.860 4.648 0.212 RESID 8 (V): C 173.220 173.220 173.594 -0.374 RESID 8 (V): CA 59.694 59.694 59.427 0.267 RESID 8 (V): CB 35.246 35.246 35.157 0.089 RESID 8 (V): H 9.057 9.057 8.919 0.138 RESID 9 (Y): N 118.786 118.786 117.793 0.993 RESID 9 (Y): HA 5.515 5.515 5.564 -0.049 RESID 9 (Y): C 175.072 175.072 175.992 -0.920 RESID 9 (Y): CA 56.576 56.576 55.999 0.577 RESID 9 (Y): CB 41.532 41.532 41.745 -0.213 RESID 9 (Y): H 9.117 9.117 8.706 0.411 RESID 10 (I): N 121.376 121.376 123.223 -1.847 RESID 10 (I): HA 4.887 4.887 4.666 0.221 RESID 10 (I): C 176.044 176.044 176.238 -0.194 RESID 10 (I): CA 58.948 58.948 58.735 0.213 RESID 10 (I): CB 38.537 38.537 37.486 1.050 RESID 10 (I): H 9.514 9.514 9.021 0.493 RESID 11 (D): N 126.501 126.501 128.416 -1.915 RESID 11 (D): HA 4.390 4.390 4.448 -0.058 RESID 11 (D): C 175.850 175.850 176.398 -0.548 RESID 11 (D): CA 53.377 53.377 54.032 -0.655 RESID 11 (D): CB 41.808 41.808 40.457 1.351 RESID 11 (D): H 8.676 8.676 8.676 -0.000 RESID 12 (L): N 127.505 127.505 124.906 2.599 RESID 12 (L): HA 4.319 4.319 4.125 0.194 RESID 12 (L): C 176.132 176.132 177.757 -1.625 RESID 12 (L): CA 55.439 55.439 55.894 -0.455 RESID 12 (L): CB 40.312 40.312 41.892 -1.580 RESID 12 (L): H 7.692 7.692 7.622 0.070 RESID 13 (N): N 114.351 114.351 113.953 0.398 RESID 13 (N): HA 4.391 4.391 4.227 0.164 RESID 13 (N): C 174.440 174.440 174.813 -0.373 RESID 13 (N): CA 54.482 54.482 54.372 0.110 RESID 13 (N): CB 37.861 37.861 37.520 0.341 RESID 13 (N): H 9.187 9.187 7.935 1.252 RESID 14 (N): N 115.057 115.057 116.297 -1.240 RESID 14 (N): HA 4.779 4.779 4.809 -0.030 RESID 14 (N): C 176.213 176.213 175.902 0.311 RESID 14 (N): CA 52.149 52.149 52.598 -0.449 RESID 14 (N): CB 38.727 38.727 38.253 0.474 RESID 14 (N): H 7.737 7.737 7.768 -0.031 RESID 15 (G): N 110.453 110.453 107.400 3.053 RESID 15 (G): C 172.968 172.968 173.171 -0.203 RESID 15 (G): CA 45.136 45.136 45.077 0.059 RESID 15 (G): H 8.744 8.744 8.328 0.416 RESID 16 (K): N 116.557 116.557 117.042 -0.485 RESID 16 (K): HA 4.992 4.992 4.990 0.002 RESID 16 (K): C 175.214 175.214 173.909 1.305 RESID 16 (K): CA 54.653 54.653 55.230 -0.577 RESID 16 (K): CB 35.359 35.359 35.715 -0.356 RESID 16 (K): H 7.559 7.559 7.323 0.236 RESID 17 (Y): N 117.020 117.020 118.071 -1.051 RESID 17 (Y): HA 5.551 5.551 4.853 0.698 RESID 17 (Y): C 175.491 175.491 174.313 1.178 RESID 17 (Y): CA 56.255 56.255 57.173 -0.918 RESID 17 (Y): CB 42.270 42.270 43.208 -0.938 RESID 17 (Y): H 8.577 8.577 9.108 -0.531 RESID 18 (V): N 121.032 121.032 121.040 -0.008 RESID 18 (V): HA 5.027 5.027 4.365 0.662 RESID 18 (V): C 174.046 174.046 173.942 0.104 RESID 18 (V): CA 59.711 59.711 60.319 -0.608 RESID 18 (V): CB 35.076 35.076 33.967 1.109 RESID 18 (V): H 8.829 8.829 8.484 0.345 RESID 19 (K): N 130.251 130.251 129.338 0.913 RESID 19 (K): HA 4.055 4.055 4.693 -0.638 RESID 19 (K): C 175.628 175.628 175.243 0.385 RESID 19 (K): CA 56.975 56.975 55.337 1.638 RESID 19 (K): CB 33.380 33.380 33.441 -0.060 RESID 19 (K): H 8.388 8.388 7.992 0.396 RESID 20 (V): N 127.530 127.530 125.469 2.061 RESID 20 (V): HA 4.946 4.946 4.391 0.555 RESID 20 (V): C 173.581 173.581 173.909 -0.328 RESID 20 (V): CA 60.483 60.483 59.484 0.999 RESID 20 (V): CB 35.665 35.665 36.187 -0.522 RESID 20 (V): H 9.428 9.428 9.019 0.409 RESID 21 (R): N 125.804 125.804 128.368 -2.564 RESID 21 (R): HA 4.716 4.716 4.706 0.010 RESID 21 (R): C 174.905 174.905 175.131 -0.226 RESID 21 (R): CA 54.864 54.864 54.832 0.032 RESID 21 (R): CB 32.881 32.881 30.726 2.155 RESID 21 (R): H 9.084 9.084 8.553 0.531 RESID 22 (I): N 124.167 124.167 126.945 -2.778 RESID 22 (I): HA 4.624 4.624 4.341 0.283 RESID 22 (I): C 175.887 175.887 174.770 1.117 RESID 22 (I): CA 59.717 59.717 58.605 1.112 RESID 22 (I): CB 38.699 38.699 37.134 1.565 RESID 22 (I): H 8.554 8.554 8.917 -0.363 RESID 23 (L): N 128.981 128.981 129.339 -0.358 RESID 23 (L): HA 4.663 4.663 4.625 0.038 RESID 23 (L): C 176.174 176.174 175.617 0.557 RESID 23 (L): CA 53.897 53.897 53.776 0.121 RESID 23 (L): CB 43.556 43.556 41.693 1.863 RESID 23 (L): H 8.835 8.835 8.811 0.024 RESID 24 (K): N 122.797 122.797 126.502 -3.705 RESID 24 (K): HA 4.568 4.568 5.154 -0.586 RESID 24 (K): C 176.407 176.407 174.842 1.565 RESID 24 (K): CA 55.808 55.808 54.468 1.340 RESID 24 (K): CB 34.082 34.082 34.925 -0.843 RESID 24 (K): H 8.566 8.566 8.745 -0.179 RESID 25 (S): N 118.453 118.453 122.358 -3.905 RESID 25 (S): HA 4.477 4.477 4.935 -0.458 RESID 25 (S): C 175.038 175.038 174.090 0.948 RESID 25 (S): CA 58.146 58.146 56.923 1.222 RESID 25 (S): CB 63.977 63.977 63.953 0.024 RESID 25 (S): H 8.668 8.668 8.994 -0.326 RESID 26 (R): N 123.008 123.008 126.235 -3.227 RESID 26 (R): HA 4.284 4.284 4.291 -0.007 RESID 26 (R): C 176.640 176.640 176.333 0.307 RESID 26 (R): CA 57.171 57.171 57.965 -0.794 RESID 26 (R): CB 30.748 30.748 30.350 0.398 RESID 26 (R): H 8.667 8.667 8.697 -0.030 RESID 27 (D): N 118.281 118.281 117.382 0.899 RESID 27 (D): HA 4.598 4.598 4.426 0.172 RESID 27 (D): C 176.028 176.028 176.395 -0.367 RESID 27 (D): CA 54.657 54.657 56.316 -1.659 RESID 27 (D): CB 41.416 41.416 40.109 1.306 RESID 27 (D): H 8.246 8.246 8.230 0.016 RESID 28 (D): N 118.646 118.646 118.544 0.102 RESID 28 (D): HA 4.563 4.563 4.503 0.060 RESID 28 (D): C 176.165 176.165 176.346 -0.181 RESID 28 (D): CA 54.822 54.822 55.398 -0.576 RESID 28 (D): CB 41.150 41.150 42.153 -1.003 RESID 28 (D): H 8.034 8.034 8.001 0.033 RESID 29 (N): N 117.519 117.519 117.314 0.205 RESID 29 (N): HA 4.734 4.734 4.724 0.010 RESID 29 (N): C 175.116 175.116 173.672 1.444 RESID 29 (N): CA 53.951 53.951 53.875 0.076 RESID 29 (N): CB 38.779 38.779 40.145 -1.366 RESID 29 (N): H 8.473 8.473 7.666 0.807 RESID 30 (S): N 114.910 114.910 115.979 -1.069 RESID 30 (S): HA 4.493 4.493 4.589 -0.096 RESID 30 (S): C 174.235 174.235 172.743 1.492 RESID 30 (S): CA 58.669 58.669 58.383 0.285 RESID 30 (S): CB 64.403 64.403 63.224 1.179 RESID 30 (S): H 8.206 8.206 8.359 -0.153 RESID 31 (V): N 121.640 121.640 126.191 -4.551 RESID 31 (V): HA 4.090 4.090 4.162 -0.072 RESID 31 (V): C 175.873 175.873 174.451 1.422 RESID 31 (V): CA 62.939 62.939 62.313 0.626 RESID 31 (V): CB 32.878 32.878 33.274 -0.396 RESID 31 (V): H 8.242 8.242 8.815 -0.573 RESID 32 (E): N 125.144 125.144 127.706 -2.562 RESID 32 (E): HA 4.417 4.417 5.006 -0.589 RESID 32 (E): C 175.532 175.532 175.248 0.284 RESID 32 (E): CA 56.886 56.886 54.865 2.021 RESID 32 (E): CB 31.059 31.059 30.596 0.463 RESID 32 (E): H 8.679 8.679 8.687 -0.008 RESID 33 (K): N 120.222 120.222 122.353 -2.131 RESID 33 (K): HA 4.574 4.574 4.421 0.153 RESID 33 (K): C 174.194 174.194 174.698 -0.504 RESID 33 (K): CA 55.324 55.324 54.572 0.752 RESID 33 (K): CB 35.258 35.258 35.171 0.087 RESID 33 (K): H 8.229 8.229 8.403 -0.174 RESID 34 (Y): N 121.014 121.014 119.068 1.946 RESID 34 (Y): HA 4.910 4.910 4.819 0.091 RESID 34 (Y): C 175.667 175.667 176.323 -0.656 RESID 34 (Y): CA 56.984 56.984 57.347 -0.363 RESID 34 (Y): CB 40.036 40.036 40.061 -0.025 RESID 34 (Y): H 8.552 8.552 8.390 0.162 RESID 35 (V): N 124.624 124.624 122.734 1.890 RESID 35 (V): HA 4.301 4.301 3.980 0.321 RESID 35 (V): C 175.490 175.490 176.424 -0.934 RESID 35 (V): CA 61.869 61.869 62.679 -0.810 RESID 35 (V): CB 33.510 33.510 33.221 0.289 RESID 35 (V): H 9.337 9.337 8.246 1.091 RESID 36 (L): N 127.814 127.814 125.048 2.766 RESID 36 (L): HA 4.326 4.326 4.496 -0.170 RESID 36 (L): C 177.355 177.355 176.448 0.907 RESID 36 (L): CA 56.612 56.612 55.178 1.434 RESID 36 (L): CB 41.899 41.899 42.190 -0.291 RESID 36 (L): H 8.845 8.845 8.463 0.383 RESID 37 (T): N 112.016 112.016 113.219 -1.203 RESID 37 (T): HA 4.904 4.904 4.453 0.451 RESID 37 (T): C 173.228 173.228 174.258 -1.030 RESID 37 (T): CA 61.023 61.023 62.273 -1.250 RESID 37 (T): CB 70.829 70.829 69.614 1.215 RESID 37 (T): H 7.374 7.374 7.754 -0.380 RESID 38 (S): N 111.049 111.049 119.581 -8.532 RESID 38 (S): HA 4.635 4.635 4.601 0.034 RESID 38 (S): C 174.606 174.606 172.912 1.694 RESID 38 (S): CA 57.957 57.957 56.779 1.178 RESID 38 (S): CB 63.849 63.849 63.262 0.587 RESID 38 (S): H 8.387 8.387 8.464 -0.077 RESID 39 (H): N 122.230 122.230 122.370 -0.140 RESID 39 (H): HA 4.768 4.768 4.199 0.569 RESID 39 (H): C 173.143 173.143 174.576 -1.433 RESID 39 (H): CA 56.328 56.328 56.923 -0.595 RESID 39 (H): CB 29.938 29.938 30.005 -0.067 RESID 39 (H): H 8.424 8.424 7.570 0.854 RESID 40 (V): N 126.582 126.582 121.405 5.177 RESID 40 (V): HA 4.915 4.915 4.729 0.186 RESID 40 (V): C 175.763 175.763 175.434 0.329 RESID 40 (V): CA 60.612 60.612 60.637 -0.025 RESID 40 (V): CB 34.085 34.085 33.513 0.572 RESID 40 (V): H 8.364 8.364 8.182 0.182 RESID 41 (S): N 121.067 121.067 119.205 1.862 RESID 41 (S): HA 4.947 4.947 4.925 0.022 RESID 41 (S): C 174.505 174.505 174.098 0.407 RESID 41 (S): CA 57.001 57.001 57.076 -0.075 RESID 41 (S): CB 65.504 65.504 66.365 -0.861 RESID 41 (S): H 9.297 9.297 9.156 0.141 RESID 42 (K): N 123.812 123.812 121.122 2.690 RESID 42 (K): HA 4.905 4.905 4.389 0.516 RESID 42 (K): C 175.037 175.037 175.814 -0.777 RESID 42 (K): CA 56.600 56.600 56.239 0.361 RESID 42 (K): CB 32.827 32.827 32.894 -0.067 RESID 42 (K): H 8.962 8.962 8.590 0.372 RESID 43 (N): N 115.779 115.779 117.621 -1.842 RESID 43 (N): HA 4.906 4.906 4.765 0.141 RESID 43 (N): C 173.479 173.479 174.648 -1.169 RESID 43 (N): CA 51.840 51.840 52.470 -0.630 RESID 43 (N): CB 40.763 40.763 40.098 0.665 RESID 43 (N): H 8.053 8.053 8.026 0.027 RESID 44 (R): N 124.471 124.471 122.273 2.198 RESID 44 (R): HA 3.217 3.217 3.965 -0.748 RESID 44 (R): C 173.869 173.869 173.996 -0.127 RESID 44 (R): CA 54.034 54.034 54.446 -0.412 RESID 44 (R): CB 29.917 29.917 29.694 0.223 RESID 44 (R): H 8.565 8.565 8.360 0.205 RESID 45 (P): HA 4.123 4.123 4.207 -0.084 RESID 45 (P): C 176.434 176.434 176.558 -0.124 RESID 45 (P): CA 62.292 62.292 62.431 -0.139 RESID 45 (P): CB 32.110 32.110 31.553 0.557 RESID 46 (K): N 122.529 122.529 123.183 -0.654 RESID 46 (K): HA 4.110 4.110 4.068 0.042 RESID 46 (K): C 176.931 176.931 176.948 -0.017 RESID 46 (K): CA 57.000 57.000 57.962 -0.962 RESID 46 (K): CB 33.095 33.095 32.791 0.304 RESID 46 (K): H 8.470 8.470 8.393 0.077 RESID 47 (N): N 117.122 117.122 118.259 -1.137 RESID 47 (N): HA 4.589 4.589 4.804 -0.215 RESID 47 (N): C 174.011 174.011 173.538 0.473 RESID 47 (N): CA 53.493 53.493 52.712 0.780 RESID 47 (N): CB 37.868 37.868 38.801 -0.933 RESID 47 (N): H 8.745 8.745 8.017 0.728 RESID 48 (A): N 119.908 119.908 125.075 -5.167 RESID 48 (A): HA 4.609 4.609 4.631 -0.022 RESID 48 (A): C 176.506 176.506 175.503 1.003 RESID 48 (A): CA 51.136 51.136 51.538 -0.403 RESID 48 (A): CB 22.389 22.389 21.110 1.279 RESID 48 (A): H 7.394 7.394 8.190 -0.796 RESID 49 (I): N 123.192 123.192 122.625 0.567 RESID 49 (I): HA 4.140 4.140 4.457 -0.317 RESID 49 (I): C 174.731 174.731 175.291 -0.560 RESID 49 (I): CA 61.597 61.597 60.288 1.309 RESID 49 (I): CB 38.166 38.166 37.167 0.999 RESID 49 (I): H 8.878 8.878 8.722 0.156 RESID 50 (V): N 127.552 127.552 123.748 3.804 RESID 50 (V): HA 5.289 5.289 5.588 -0.299 RESID 50 (V): C 176.411 176.411 175.241 1.170 RESID 50 (V): CA 60.499 60.499 59.410 1.089 RESID 50 (V): CB 33.890 33.890 33.690 0.200 RESID 50 (V): H 8.371 8.371 8.373 -0.002 RESID 51 (I): N 126.906 126.906 125.910 0.996 RESID 51 (I): HA 4.691 4.691 4.444 0.247 RESID 51 (I): C 175.322 175.322 174.987 0.335 RESID 51 (I): CA 59.439 59.439 60.363 -0.924 RESID 51 (I): CB 41.189 41.189 41.227 -0.038 RESID 51 (I): H 9.314 9.314 9.141 0.173 RESID 52 (K): N 123.523 123.523 127.504 -3.981 RESID 52 (K): HA 4.686 4.686 4.589 0.097 RESID 52 (K): C 178.237 178.237 177.905 0.332 RESID 52 (K): CA 56.120 56.120 56.017 0.103 RESID 52 (K): CB 33.392 33.392 33.705 -0.313 RESID 52 (K): H 8.737 8.737 8.757 -0.020 RESID 53 (M): N 119.701 119.701 122.643 -2.942 RESID 53 (M): HA 3.908 3.908 3.993 -0.085 RESID 53 (M): C 177.401 177.401 177.933 -0.532 RESID 53 (M): CA 58.725 58.725 60.144 -1.419 RESID 53 (M): CB 33.383 33.383 32.252 1.131 RESID 53 (M): H 8.799 8.799 8.855 -0.056 RESID 54 (D): N 113.357 113.357 118.524 -5.167 RESID 54 (D): HA 4.288 4.288 4.278 0.010 RESID 54 (D): C 176.649 176.649 178.471 -1.822 RESID 54 (D): CA 56.682 56.682 57.285 -0.603 RESID 54 (D): CB 40.670 40.670 40.708 -0.038 RESID 54 (D): H 8.262 8.262 8.357 -0.095 RESID 55 (N): N 114.935 114.935 116.775 -1.840 RESID 55 (N): HA 5.001 5.001 4.635 0.366 RESID 55 (N): C 175.032 175.032 175.606 -0.574 RESID 55 (N): CA 52.897 52.897 54.262 -1.365 RESID 55 (N): CB 39.184 39.184 39.142 0.042 RESID 55 (N): H 7.971 7.971 7.955 0.016 RESID 56 (L): N 120.385 120.385 121.230 -0.845 RESID 56 (L): HA 4.488 4.488 4.418 0.070 RESID 56 (L): C 174.131 174.131 175.030 -0.899 RESID 56 (L): CA 52.912 52.912 51.651 1.261 RESID 56 (L): CB 41.958 41.958 40.316 1.642 RESID 56 (L): H 7.331 7.331 7.269 0.062 RESID 57 (P): HA 4.617 4.617 4.450 0.167 RESID 57 (P): C 178.627 178.627 177.784 0.843 RESID 57 (P): CA 62.751 62.751 62.766 -0.015 RESID 57 (P): CB 32.718 32.718 32.124 0.594 RESID 58 (I): N 125.295 125.295 118.195 7.100 RESID 58 (I): HA 3.783 3.783 3.708 0.075 RESID 58 (I): C 176.776 176.776 177.489 -0.713 RESID 58 (I): CA 64.583 64.583 64.256 0.327 RESID 58 (I): CB 37.959 37.959 37.164 0.795 RESID 58 (I): H 8.882 8.882 8.389 0.493 RESID 59 (E): N 118.869 118.869 119.911 -1.042 RESID 59 (E): HA 4.254 4.254 4.072 0.182 RESID 59 (E): C 179.370 179.370 179.200 0.170 RESID 59 (E): CA 59.757 59.757 59.663 0.094 RESID 59 (E): CB 29.053 29.053 28.674 0.379 RESID 59 (E): H 9.348 9.348 8.638 0.710 RESID 60 (V): N 118.990 118.990 119.217 -0.227 RESID 60 (V): HA 3.772 3.772 3.624 0.148 RESID 60 (V): C 177.451 177.451 177.941 -0.490 RESID 60 (V): CA 65.331 65.331 65.825 -0.494 RESID 60 (V): CB 31.869 31.869 30.867 1.002 RESID 60 (V): H 7.290 7.290 7.704 -0.414 RESID 61 (K): N 120.824 120.824 120.158 0.666 RESID 61 (K): HA 3.782 3.782 3.833 -0.051 RESID 61 (K): C 179.444 179.444 178.724 0.720 RESID 61 (K): CA 61.060 61.060 60.214 0.847 RESID 61 (K): CB 32.196 32.196 31.799 0.397 RESID 61 (K): H 8.043 8.043 7.811 0.232 RESID 62 (D): N 119.231 119.231 119.884 -0.653 RESID 62 (D): HA 4.427 4.427 4.326 0.101 RESID 62 (D): C 178.420 178.420 178.307 0.113 RESID 62 (D): CA 57.851 57.851 57.609 0.242 RESID 62 (D): CB 40.780 40.780 40.778 0.002 RESID 62 (D): H 8.766 8.766 8.229 0.537 RESID 63 (K): N 119.623 119.623 119.366 0.257 RESID 63 (K): HA 4.025 4.025 4.033 -0.008 RESID 63 (K): C 178.866 178.866 178.990 -0.124 RESID 63 (K): CA 59.667 59.667 58.487 1.180 RESID 63 (K): CB 32.929 32.929 32.065 0.864 RESID 63 (K): H 7.391 7.391 7.666 -0.275 RESID 64 (L): N 118.806 118.806 118.956 -0.150 RESID 64 (L): HA 4.216 4.216 3.726 0.490 RESID 64 (L): C 178.793 178.793 178.642 0.151 RESID 64 (L): CA 58.011 58.011 57.813 0.198 RESID 64 (L): CB 42.251 42.251 41.040 1.211 RESID 64 (L): H 8.357 8.357 8.388 -0.031 RESID 65 (T): N 115.102 115.102 114.853 0.249 RESID 65 (T): HA 3.920 3.920 3.661 0.259 RESID 65 (T): C 176.410 176.410 176.106 0.304 RESID 65 (T): CA 66.705 66.705 66.721 -0.016 RESID 65 (T): CB 68.876 68.876 68.655 0.221 RESID 65 (T): H 8.343 8.343 7.999 0.344 RESID 66 (R): N 119.405 119.405 119.258 0.147 RESID 66 (R): HA 4.067 4.067 4.046 0.021 RESID 66 (R): C 177.988 177.988 177.654 0.334 RESID 66 (R): CA 58.961 58.961 58.736 0.225 RESID 66 (R): CB 30.302 30.302 30.294 0.008 RESID 66 (R): H 7.832 7.832 7.828 0.004 RESID 67 (F): N 117.304 117.304 119.369 -2.065 RESID 67 (F): HA 4.323 4.323 4.336 -0.013 RESID 67 (F): C 177.141 177.141 176.222 0.919 RESID 67 (F): CA 59.989 59.989 60.898 -0.909 RESID 67 (F): CB 39.269 39.269 40.160 -0.891 RESID 67 (F): H 8.190 8.190 7.870 0.320 RESID 68 (F): N 114.297 114.297 112.849 1.448 RESID 68 (F): HA 4.696 4.696 4.833 -0.137 RESID 68 (F): C 175.969 175.969 176.031 -0.062 RESID 68 (F): CA 59.112 59.112 57.981 1.131 RESID 68 (F): CB 40.100 40.100 39.472 0.628 RESID 68 (F): H 8.087 8.087 7.774 0.313 RESID 69 (L): N 119.594 119.594 122.013 -2.419 RESID 69 (L): HA 4.476 4.476 4.486 -0.010 RESID 69 (L): C 177.425 177.425 177.054 0.371 RESID 69 (L): CA 55.805 55.805 55.068 0.737 RESID 69 (L): CB 41.399 41.399 41.700 -0.301 RESID 69 (L): H 7.823 7.823 7.401 0.422 RESID 70 (L): N 119.723 119.723 115.078 4.645 RESID 70 (L): HA 4.341 4.341 4.293 0.048 RESID 70 (L): C 177.443 177.443 177.855 -0.412 RESID 70 (L): CA 55.288 55.288 56.080 -0.791 RESID 70 (L): CB 42.205 42.205 41.189 1.016 RESID 70 (L): H 7.905 7.905 7.265 0.640 RESID 71 (E): N 120.533 120.533 118.524 2.009 RESID 71 (E): HA 4.200 4.200 4.337 -0.137 RESID 71 (E): C 176.250 176.250 175.860 0.390 RESID 71 (E): CA 56.609 56.609 55.676 0.933 RESID 71 (E): CB 30.475 30.475 27.859 2.616 RESID 71 (E): H 8.244 8.244 7.591 0.653 RESID 72 (H): N 119.783 119.783 121.224 -1.441 RESID 72 (H): HA 4.623 4.623 4.512 0.111 RESID 72 (H): C 174.645 174.645 174.937 -0.292 RESID 72 (H): CA 55.737 55.737 56.541 -0.804 RESID 72 (H): CB 29.901 29.901 31.599 -1.698 RESID 72 (H): H 8.403 8.403 7.620 0.783 RESID 73 (H): N 120.199 120.199 118.886 1.313 RESID 73 (H): HA 4.625 4.625 4.417 0.208 RESID 73 (H): C 174.552 174.552 174.821 -0.269 RESID 73 (H): CA 55.754 55.754 55.151 0.603 RESID 73 (H): CB 29.976 29.976 29.404 0.572 RESID 73 (H): H 8.539 8.539 7.903 0.636 RESID 74 (H): N 120.457 120.457 123.038 -2.581 RESID 74 (H): HA 4.655 4.655 4.716 -0.061 RESID 74 (H): C 174.638 174.638 175.550 -0.912 RESID 74 (H): CA 55.771 55.771 56.402 -0.631 RESID 74 (H): CB 29.916 29.916 30.288 -0.372 RESID 74 (H): H 8.681 8.681 8.548 0.133 RESID 75 (H): N 120.782 120.782 119.556 1.226 RESID 75 (H): HA 4.671 4.671 4.826 -0.155 RESID 75 (H): C 174.525 174.525 173.791 0.734 RESID 75 (H): CA 55.758 55.758 55.906 -0.148 RESID 75 (H): CB 29.934 29.934 30.740 -0.806 RESID 75 (H): H 8.755 8.755 8.647 0.108 RESID 76 (H): N 120.737 120.737 123.652 -2.915 RESID 76 (H): HA 4.666 4.666 4.651 0.015 RESID 76 (H): C 173.873 173.873 174.233 -0.360 RESID 76 (H): CA 55.921 55.921 55.581 0.340 RESID 76 (H): CB 29.848 29.848 30.078 -0.230 RESID 76 (H): H 8.693 8.693 8.825 -0.132 N HA C CA CB H RESID 3 (K): -1.848 -0.261 0.455 0.542 -0.293 0.071 RESID 4 (H): -2.742 0.169 0.076 -1.616 -0.176 -0.291 RESID 5 (G): 4.959 ----- 0.352 0.819 ----- 0.737 RESID 6 (K): -4.238 -0.218 -0.055 1.416 -0.274 0.136 RESID 7 (Y): -2.052 0.133 -0.236 -0.474 1.790 -0.241 RESID 8 (V): -1.708 0.212 -0.374 0.267 0.089 0.138 RESID 9 (Y): 0.993 -0.049 -0.920 0.577 -0.213 0.411 RESID 10 (I): -1.847 0.221 -0.194 0.213 1.050 0.493 RESID 11 (D): -1.915 -0.058 -0.548 -0.655 1.351 -0.000 RESID 12 (L): 2.599 0.194 -1.625 -0.455 -1.580 0.070 RESID 13 (N): 0.398 0.164 -0.373 0.110 0.341 1.252 RESID 14 (N): -1.240 -0.030 0.311 -0.449 0.474 -0.031 RESID 15 (G): 3.053 ----- -0.203 0.059 ----- 0.416 RESID 16 (K): -0.485 0.002 1.305 -0.577 -0.356 0.236 RESID 17 (Y): -1.051 0.698 1.178 -0.918 -0.938 -0.531 RESID 18 (V): -0.008 0.662 0.104 -0.608 1.109 0.345 RESID 19 (K): 0.913 -0.638 0.385 1.638 -0.060 0.396 RESID 20 (V): 2.061 0.555 -0.328 0.999 -0.522 0.409 RESID 21 (R): -2.564 0.010 -0.226 0.032 2.155 0.531 RESID 22 (I): -2.778 0.283 1.117 1.112 1.565 -0.363 RESID 23 (L): -0.358 0.038 0.557 0.121 1.863 0.024 RESID 24 (K): -3.705 -0.586 1.565 1.340 -0.843 -0.179 RESID 25 (S): -3.905 -0.458 0.948 1.222 0.024 -0.326 RESID 26 (R): -3.227 -0.007 0.307 -0.794 0.398 -0.030 RESID 27 (D): 0.899 0.172 -0.367 -1.659 1.306 0.016 RESID 28 (D): 0.102 0.060 -0.181 -0.576 -1.003 0.033 RESID 29 (N): 0.205 0.010 1.444 0.076 -1.366 0.807 RESID 30 (S): -1.069 -0.096 1.492 0.285 1.179 -0.153 RESID 31 (V): -4.551 -0.072 1.422 0.626 -0.396 -0.573 RESID 32 (E): -2.562 -0.589 0.284 2.021 0.463 -0.008 RESID 33 (K): -2.131 0.153 -0.504 0.752 0.087 -0.174 RESID 34 (Y): 1.946 0.091 -0.656 -0.363 -0.025 0.162 RESID 35 (V): 1.890 0.321 -0.934 -0.810 0.289 1.091 RESID 36 (L): 2.766 -0.170 0.907 1.434 -0.291 0.383 RESID 37 (T): -1.203 0.451 -1.030 -1.250 1.215 -0.380 RESID 38 (S): -8.532 0.034 1.694 1.178 0.587 -0.077 RESID 39 (H): -0.140 0.569 -1.433 -0.595 -0.067 0.854 RESID 40 (V): 5.177 0.186 0.329 -0.025 0.572 0.182 RESID 41 (S): 1.862 0.022 0.407 -0.075 -0.861 0.141 RESID 42 (K): 2.690 0.516 -0.777 0.361 -0.067 0.372 RESID 43 (N): -1.842 0.141 -1.169 -0.630 0.665 0.027 RESID 44 (R): 2.198 -0.748 -0.127 -0.412 0.223 0.205 RESID 45 (P): ----- -0.084 -0.124 -0.139 0.557 ----- RESID 46 (K): -0.654 0.042 -0.017 -0.962 0.304 0.077 RESID 47 (N): -1.137 -0.215 0.473 0.780 -0.933 0.728 RESID 48 (A): -5.167 -0.022 1.003 -0.403 1.279 -0.796 RESID 49 (I): 0.567 -0.317 -0.560 1.309 0.999 0.156 RESID 50 (V): 3.804 -0.299 1.170 1.089 0.200 -0.002 RESID 51 (I): 0.996 0.247 0.335 -0.924 -0.038 0.173 RESID 52 (K): -3.981 0.097 0.332 0.103 -0.313 -0.020 RESID 53 (M): -2.942 -0.085 -0.532 -1.419 1.131 -0.056 RESID 54 (D): -5.167 0.010 -1.822 -0.603 -0.038 -0.095 RESID 55 (N): -1.840 0.366 -0.574 -1.365 0.042 0.016 RESID 56 (L): -0.845 0.070 -0.899 1.261 1.642 0.062 RESID 57 (P): ----- 0.167 0.843 -0.015 0.594 ----- RESID 58 (I): 7.100 0.075 -0.713 0.327 0.795 0.493 RESID 59 (E): -1.042 0.182 0.170 0.094 0.379 0.710 RESID 60 (V): -0.227 0.148 -0.490 -0.494 1.002 -0.414 RESID 61 (K): 0.666 -0.051 0.720 0.847 0.397 0.232 RESID 62 (D): -0.653 0.101 0.113 0.242 0.002 0.537 RESID 63 (K): 0.257 -0.008 -0.124 1.180 0.864 -0.275 RESID 64 (L): -0.150 0.490 0.151 0.198 1.211 -0.031 RESID 65 (T): 0.249 0.259 0.304 -0.016 0.221 0.344 RESID 66 (R): 0.147 0.021 0.334 0.225 0.008 0.004 RESID 67 (F): -2.065 -0.013 0.919 -0.909 -0.891 0.320 RESID 68 (F): 1.448 -0.137 -0.062 1.131 0.628 0.313 RESID 69 (L): -2.419 -0.010 0.371 0.737 -0.301 0.422 RESID 70 (L): 4.645 0.048 -0.412 -0.791 1.016 0.640 RESID 71 (E): 2.009 -0.137 0.390 0.933 2.616 0.653 RESID 72 (H): -1.441 0.111 -0.292 -0.804 -1.698 0.783 RESID 73 (H): 1.313 0.208 -0.269 0.603 0.572 0.636 RESID 74 (H): -2.581 -0.061 -0.912 -0.631 -0.372 0.133 RESID 75 (H): 1.226 -0.155 0.734 -0.148 -0.806 0.108 RESID 76 (H): -2.915 0.015 -0.360 0.340 -0.230 -0.132 DATA CS_STAT_INFO N RMS: 2.703 ppm Count: 72 Average Difference: 0.469 +/- 2.680 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 77 Average Difference: -0.037 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.775 ppm Count: 75 Average Difference: -0.078 +/- 0.776 ppm DATA CS_STAT_INFO CA RMS: 0.835 ppm Count: 75 Average Difference: -0.078 +/- 0.837 ppm DATA CS_STAT_INFO CB RMS: 0.900 ppm Count: 73 Average Difference: -0.285 +/- 0.859 ppm DATA CS_STAT_INFO HN RMS: 0.420 ppm Count: 72 Average Difference: -0.171 +/- 0.386 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.435 4.435 4.172 0.263 RESID 2 (L): C 176.773 176.773 175.799 0.974 RESID 2 (L): CA 55.299 55.299 55.197 0.102 RESID 2 (L): CB 42.529 42.529 41.505 1.024 RESID 3 (K): N 123.220 123.220 122.733 0.487 RESID 3 (K): HA 4.325 4.325 4.280 0.045 RESID 3 (K): C 176.224 176.224 177.000 -0.776 RESID 3 (K): CA 56.344 56.344 56.053 0.291 RESID 3 (K): CB 33.335 33.335 33.568 -0.233 RESID 3 (K): H 8.520 8.520 8.116 0.404 RESID 4 (H): N 119.727 119.727 115.996 3.731 RESID 4 (H): HA 4.721 4.721 4.246 0.475 RESID 4 (H): C 175.318 175.318 173.395 1.923 RESID 4 (H): CA 55.941 55.941 56.211 -0.270 RESID 4 (H): CB 30.636 30.636 28.542 2.094 RESID 4 (H): H 8.486 8.486 8.321 0.165 RESID 5 (G): N 110.318 110.318 103.763 6.555 RESID 5 (G): C 172.966 172.966 171.815 1.151 RESID 5 (G): CA 45.146 45.146 45.023 0.123 RESID 5 (G): H 8.602 8.602 7.841 0.761 RESID 6 (K): N 120.808 120.808 122.965 -2.157 RESID 6 (K): HA 4.438 4.438 4.863 -0.425 RESID 6 (K): C 175.168 175.168 174.235 0.933 RESID 6 (K): CA 56.179 56.179 53.245 2.934 RESID 6 (K): CB 34.277 34.277 36.188 -1.911 RESID 6 (K): H 8.275 8.275 8.113 0.162 RESID 7 (Y): N 118.666 118.666 119.858 -1.192 RESID 7 (Y): HA 5.513 5.513 5.537 -0.024 RESID 7 (Y): C 176.004 176.004 176.127 -0.123 RESID 7 (Y): CA 56.971 56.971 57.874 -0.903 RESID 7 (Y): CB 41.032 41.032 39.493 1.539 RESID 7 (Y): H 8.351 8.351 8.520 -0.169 RESID 8 (V): N 115.920 115.920 118.266 -2.346 RESID 8 (V): HA 4.860 4.860 4.675 0.185 RESID 8 (V): C 173.220 173.220 173.434 -0.214 RESID 8 (V): CA 59.694 59.694 59.796 -0.102 RESID 8 (V): CB 35.246 35.246 35.081 0.165 RESID 8 (V): H 9.057 9.057 9.119 -0.062 RESID 9 (Y): N 118.786 118.786 117.702 1.084 RESID 9 (Y): HA 5.515 5.515 5.662 -0.147 RESID 9 (Y): C 175.072 175.072 175.975 -0.903 RESID 9 (Y): CA 56.576 56.576 56.001 0.575 RESID 9 (Y): CB 41.532 41.532 42.297 -0.765 RESID 9 (Y): H 9.117 9.117 9.113 0.004 RESID 10 (I): N 121.376 121.376 122.211 -0.835 RESID 10 (I): HA 4.887 4.887 4.821 0.066 RESID 10 (I): C 176.044 176.044 176.316 -0.272 RESID 10 (I): CA 58.948 58.948 58.429 0.519 RESID 10 (I): CB 38.537 38.537 37.732 0.805 RESID 10 (I): H 9.514 9.514 9.135 0.379 RESID 11 (D): N 126.501 126.501 128.552 -2.051 RESID 11 (D): HA 4.390 4.390 4.210 0.180 RESID 11 (D): C 175.850 175.850 176.471 -0.621 RESID 11 (D): CA 53.377 53.377 53.633 -0.256 RESID 11 (D): CB 41.808 41.808 40.079 1.729 RESID 11 (D): H 8.676 8.676 8.730 -0.054 RESID 12 (L): N 127.505 127.505 123.935 3.570 RESID 12 (L): HA 4.319 4.319 4.044 0.275 RESID 12 (L): C 176.132 176.132 177.341 -1.209 RESID 12 (L): CA 55.439 55.439 56.107 -0.668 RESID 12 (L): CB 40.312 40.312 41.744 -1.432 RESID 12 (L): H 7.692 7.692 7.768 -0.076 RESID 13 (N): N 114.351 114.351 113.492 0.859 RESID 13 (N): HA 4.391 4.391 4.341 0.050 RESID 13 (N): C 174.440 174.440 174.713 -0.273 RESID 13 (N): CA 54.482 54.482 54.394 0.088 RESID 13 (N): CB 37.861 37.861 38.444 -0.583 RESID 13 (N): H 9.187 9.187 7.609 1.578 RESID 14 (N): N 115.057 115.057 117.483 -2.426 RESID 14 (N): HA 4.779 4.779 4.856 -0.077 RESID 14 (N): C 176.213 176.213 175.998 0.215 RESID 14 (N): CA 52.149 52.149 53.000 -0.851 RESID 14 (N): CB 38.727 38.727 38.476 0.251 RESID 14 (N): H 7.737 7.737 8.148 -0.411 RESID 15 (G): N 110.453 110.453 107.801 2.652 RESID 15 (G): C 172.968 172.968 173.224 -0.256 RESID 15 (G): CA 45.136 45.136 45.119 0.017 RESID 15 (G): H 8.744 8.744 8.360 0.384 RESID 16 (K): N 116.557 116.557 118.535 -1.978 RESID 16 (K): HA 4.992 4.992 5.156 -0.164 RESID 16 (K): C 175.214 175.214 174.029 1.185 RESID 16 (K): CA 54.653 54.653 54.493 0.160 RESID 16 (K): CB 35.359 35.359 35.573 -0.214 RESID 16 (K): H 7.559 7.559 7.569 -0.010 RESID 17 (Y): N 117.020 117.020 117.011 0.009 RESID 17 (Y): HA 5.551 5.551 4.941 0.610 RESID 17 (Y): C 175.491 175.491 174.424 1.067 RESID 17 (Y): CA 56.255 56.255 57.282 -1.027 RESID 17 (Y): CB 42.270 42.270 42.620 -0.350 RESID 17 (Y): H 8.577 8.577 9.190 -0.613 RESID 18 (V): N 121.032 121.032 122.206 -1.174 RESID 18 (V): HA 5.027 5.027 4.700 0.327 RESID 18 (V): C 174.046 174.046 174.294 -0.248 RESID 18 (V): CA 59.711 59.711 60.281 -0.570 RESID 18 (V): CB 35.076 35.076 34.591 0.485 RESID 18 (V): H 8.829 8.829 8.534 0.295 RESID 19 (K): N 130.251 130.251 129.968 0.283 RESID 19 (K): HA 4.055 4.055 4.613 -0.558 RESID 19 (K): C 175.628 175.628 175.092 0.536 RESID 19 (K): CA 56.975 56.975 55.166 1.809 RESID 19 (K): CB 33.380 33.380 32.973 0.407 RESID 19 (K): H 8.388 8.388 8.544 -0.156 RESID 20 (V): N 127.530 127.530 125.543 1.987 RESID 20 (V): HA 4.946 4.946 4.419 0.527 RESID 20 (V): C 173.581 173.581 174.116 -0.535 RESID 20 (V): CA 60.483 60.483 59.064 1.419 RESID 20 (V): CB 35.665 35.665 35.953 -0.288 RESID 20 (V): H 9.428 9.428 9.016 0.412 RESID 21 (R): N 125.804 125.804 128.146 -2.342 RESID 21 (R): HA 4.716 4.716 4.513 0.203 RESID 21 (R): C 174.905 174.905 175.372 -0.467 RESID 21 (R): CA 54.864 54.864 55.205 -0.341 RESID 21 (R): CB 32.881 32.881 30.591 2.290 RESID 21 (R): H 9.084 9.084 8.660 0.424 RESID 22 (I): N 124.167 124.167 127.642 -3.475 RESID 22 (I): HA 4.624 4.624 4.308 0.316 RESID 22 (I): C 175.887 175.887 174.583 1.304 RESID 22 (I): CA 59.717 59.717 59.073 0.644 RESID 22 (I): CB 38.699 38.699 36.663 2.036 RESID 22 (I): H 8.554 8.554 9.000 -0.446 RESID 23 (L): N 128.981 128.981 130.520 -1.539 RESID 23 (L): HA 4.663 4.663 4.820 -0.157 RESID 23 (L): C 176.174 176.174 176.157 0.017 RESID 23 (L): CA 53.897 53.897 54.195 -0.298 RESID 23 (L): CB 43.556 43.556 41.365 2.191 RESID 23 (L): H 8.835 8.835 8.532 0.303 RESID 24 (K): N 122.797 122.797 126.344 -3.547 RESID 24 (K): HA 4.568 4.568 4.469 0.099 RESID 24 (K): C 176.407 176.407 175.472 0.935 RESID 24 (K): CA 55.808 55.808 55.643 0.165 RESID 24 (K): CB 34.082 34.082 33.359 0.723 RESID 24 (K): H 8.566 8.566 8.794 -0.228 RESID 25 (S): N 118.453 118.453 122.025 -3.572 RESID 25 (S): HA 4.477 4.477 4.593 -0.116 RESID 25 (S): C 175.038 175.038 174.017 1.021 RESID 25 (S): CA 58.146 58.146 57.038 1.108 RESID 25 (S): CB 63.977 63.977 62.949 1.028 RESID 25 (S): H 8.668 8.668 8.679 -0.011 RESID 26 (R): N 123.008 123.008 125.858 -2.850 RESID 26 (R): HA 4.284 4.284 4.367 -0.083 RESID 26 (R): C 176.640 176.640 176.271 0.369 RESID 26 (R): CA 57.171 57.171 57.863 -0.692 RESID 26 (R): CB 30.748 30.748 30.498 0.250 RESID 26 (R): H 8.667 8.667 8.196 0.471 RESID 27 (D): N 118.281 118.281 117.933 0.348 RESID 27 (D): HA 4.598 4.598 4.381 0.217 RESID 27 (D): C 176.028 176.028 176.642 -0.614 RESID 27 (D): CA 54.657 54.657 56.688 -2.031 RESID 27 (D): CB 41.416 41.416 40.473 0.943 RESID 27 (D): H 8.246 8.246 8.192 0.054 RESID 28 (D): N 118.646 118.646 117.782 0.864 RESID 28 (D): HA 4.563 4.563 4.575 -0.012 RESID 28 (D): C 176.165 176.165 176.367 -0.202 RESID 28 (D): CA 54.822 54.822 55.053 -0.231 RESID 28 (D): CB 41.150 41.150 42.083 -0.933 RESID 28 (D): H 8.034 8.034 7.932 0.102 RESID 29 (N): N 117.519 117.519 114.861 2.658 RESID 29 (N): HA 4.734 4.734 4.687 0.047 RESID 29 (N): C 175.116 175.116 173.521 1.595 RESID 29 (N): CA 53.951 53.951 54.075 -0.124 RESID 29 (N): CB 38.779 38.779 39.790 -1.011 RESID 29 (N): H 8.473 8.473 7.817 0.656 RESID 30 (S): N 114.910 114.910 115.648 -0.738 RESID 30 (S): HA 4.493 4.493 4.674 -0.181 RESID 30 (S): C 174.235 174.235 173.270 0.965 RESID 30 (S): CA 58.669 58.669 58.720 -0.051 RESID 30 (S): CB 64.403 64.403 63.783 0.620 RESID 30 (S): H 8.206 8.206 8.115 0.091 RESID 31 (V): N 121.640 121.640 125.948 -4.308 RESID 31 (V): HA 4.090 4.090 4.166 -0.076 RESID 31 (V): C 175.873 175.873 174.588 1.285 RESID 31 (V): CA 62.939 62.939 62.027 0.912 RESID 31 (V): CB 32.878 32.878 32.184 0.695 RESID 31 (V): H 8.242 8.242 8.647 -0.405 RESID 32 (E): N 125.144 125.144 127.056 -1.912 RESID 32 (E): HA 4.417 4.417 4.992 -0.575 RESID 32 (E): C 175.532 175.532 175.576 -0.044 RESID 32 (E): CA 56.886 56.886 54.687 2.199 RESID 32 (E): CB 31.059 31.059 30.275 0.784 RESID 32 (E): H 8.679 8.679 8.418 0.261 RESID 33 (K): N 120.222 120.222 125.440 -5.218 RESID 33 (K): HA 4.574 4.574 4.428 0.146 RESID 33 (K): C 174.194 174.194 175.433 -1.239 RESID 33 (K): CA 55.324 55.324 54.282 1.042 RESID 33 (K): CB 35.258 35.258 32.644 2.614 RESID 33 (K): H 8.229 8.229 8.169 0.060 RESID 34 (Y): N 121.014 121.014 123.589 -2.575 RESID 34 (Y): HA 4.910 4.910 4.707 0.203 RESID 34 (Y): C 175.667 175.667 176.778 -1.111 RESID 34 (Y): CA 56.984 56.984 58.336 -1.352 RESID 34 (Y): CB 40.036 40.036 38.825 1.210 RESID 34 (Y): H 8.552 8.552 7.864 0.688 RESID 35 (V): N 124.624 124.624 122.162 2.462 RESID 35 (V): HA 4.301 4.301 3.949 0.352 RESID 35 (V): C 175.490 175.490 176.312 -0.822 RESID 35 (V): CA 61.869 61.869 63.272 -1.403 RESID 35 (V): CB 33.510 33.510 33.119 0.391 RESID 35 (V): H 9.337 9.337 8.356 0.981 RESID 36 (L): N 127.814 127.814 126.789 1.025 RESID 36 (L): HA 4.326 4.326 4.467 -0.141 RESID 36 (L): C 177.355 177.355 177.145 0.210 RESID 36 (L): CA 56.612 56.612 55.370 1.242 RESID 36 (L): CB 41.899 41.899 40.427 1.472 RESID 36 (L): H 8.845 8.845 8.429 0.416 RESID 37 (T): N 112.016 112.016 114.546 -2.530 RESID 37 (T): HA 4.904 4.904 4.352 0.552 RESID 37 (T): C 173.228 173.228 174.748 -1.520 RESID 37 (T): CA 61.023 61.023 61.888 -0.865 RESID 37 (T): CB 70.829 70.829 69.779 1.050 RESID 37 (T): H 7.374 7.374 7.588 -0.214 RESID 38 (S): N 111.049 111.049 118.981 -7.932 RESID 38 (S): HA 4.635 4.635 4.735 -0.100 RESID 38 (S): C 174.606 174.606 173.408 1.198 RESID 38 (S): CA 57.957 57.957 57.117 0.840 RESID 38 (S): CB 63.849 63.849 62.833 1.016 RESID 38 (S): H 8.387 8.387 8.164 0.223 RESID 39 (H): N 122.230 122.230 124.957 -2.727 RESID 39 (H): HA 4.768 4.768 4.302 0.466 RESID 39 (H): C 173.143 173.143 173.561 -0.418 RESID 39 (H): CA 56.328 56.328 57.147 -0.819 RESID 39 (H): CB 29.938 29.938 29.166 0.772 RESID 39 (H): H 8.424 8.424 7.343 1.081 RESID 40 (V): N 126.582 126.582 121.927 4.655 RESID 40 (V): HA 4.915 4.915 5.169 -0.254 RESID 40 (V): C 175.763 175.763 175.301 0.462 RESID 40 (V): CA 60.612 60.612 59.560 1.052 RESID 40 (V): CB 34.085 34.085 34.502 -0.417 RESID 40 (V): H 8.364 8.364 7.904 0.460 RESID 41 (S): N 121.067 121.067 118.903 2.164 RESID 41 (S): HA 4.947 4.947 4.859 0.088 RESID 41 (S): C 174.505 174.505 173.527 0.978 RESID 41 (S): CA 57.001 57.001 57.445 -0.444 RESID 41 (S): CB 65.504 65.504 66.184 -0.681 RESID 41 (S): H 9.297 9.297 9.076 0.221 RESID 42 (K): N 123.812 123.812 122.188 1.624 RESID 42 (K): HA 4.905 4.905 4.261 0.644 RESID 42 (K): C 175.037 175.037 175.621 -0.584 RESID 42 (K): CA 56.600 56.600 57.285 -0.685 RESID 42 (K): CB 32.827 32.827 33.016 -0.189 RESID 42 (K): H 8.962 8.962 8.511 0.451 RESID 43 (N): N 115.779 115.779 117.796 -2.017 RESID 43 (N): HA 4.906 4.906 4.735 0.171 RESID 43 (N): C 173.479 173.479 175.038 -1.559 RESID 43 (N): CA 51.840 51.840 52.637 -0.797 RESID 43 (N): CB 40.763 40.763 39.085 1.678 RESID 43 (N): H 8.053 8.053 8.039 0.014 RESID 44 (R): N 124.471 124.471 123.921 0.550 RESID 44 (R): HA 3.217 3.217 3.820 -0.603 RESID 44 (R): C 173.869 173.869 174.015 -0.146 RESID 44 (R): CA 54.034 54.034 54.270 -0.236 RESID 44 (R): CB 29.917 29.917 29.121 0.796 RESID 44 (R): H 8.565 8.565 8.332 0.233 RESID 45 (P): HA 4.123 4.123 4.241 -0.118 RESID 45 (P): C 176.434 176.434 175.874 0.560 RESID 45 (P): CA 62.292 62.292 62.178 0.114 RESID 45 (P): CB 32.110 32.110 31.565 0.545 RESID 46 (K): N 122.529 122.529 121.513 1.016 RESID 46 (K): HA 4.110 4.110 4.234 -0.124 RESID 46 (K): C 176.931 176.931 176.502 0.429 RESID 46 (K): CA 57.000 57.000 57.169 -0.169 RESID 46 (K): CB 33.095 33.095 33.038 0.057 RESID 46 (K): H 8.470 8.470 8.414 0.056 RESID 47 (N): N 117.122 117.122 119.262 -2.140 RESID 47 (N): HA 4.589 4.589 4.804 -0.215 RESID 47 (N): C 174.011 174.011 173.885 0.126 RESID 47 (N): CA 53.493 53.493 53.190 0.303 RESID 47 (N): CB 37.868 37.868 37.422 0.445 RESID 47 (N): H 8.745 8.745 8.272 0.473 RESID 48 (A): N 119.908 119.908 123.166 -3.258 RESID 48 (A): HA 4.609 4.609 4.585 0.024 RESID 48 (A): C 176.506 176.506 175.560 0.946 RESID 48 (A): CA 51.136 51.136 51.767 -0.631 RESID 48 (A): CB 22.389 22.389 21.701 0.688 RESID 48 (A): H 7.394 7.394 7.578 -0.184 RESID 49 (I): N 123.192 123.192 122.245 0.947 RESID 49 (I): HA 4.140 4.140 4.452 -0.312 RESID 49 (I): C 174.731 174.731 175.389 -0.658 RESID 49 (I): CA 61.597 61.597 60.142 1.455 RESID 49 (I): CB 38.166 38.166 37.966 0.200 RESID 49 (I): H 8.878 8.878 8.791 0.087 RESID 50 (V): N 127.552 127.552 123.380 4.172 RESID 50 (V): HA 5.289 5.289 5.589 -0.300 RESID 50 (V): C 176.411 176.411 175.429 0.982 RESID 50 (V): CA 60.499 60.499 59.667 0.832 RESID 50 (V): CB 33.890 33.890 34.196 -0.306 RESID 50 (V): H 8.371 8.371 8.315 0.056 RESID 51 (I): N 126.906 126.906 125.931 0.975 RESID 51 (I): HA 4.691 4.691 4.604 0.087 RESID 51 (I): C 175.322 175.322 174.764 0.558 RESID 51 (I): CA 59.439 59.439 60.271 -0.832 RESID 51 (I): CB 41.189 41.189 41.524 -0.335 RESID 51 (I): H 9.314 9.314 9.242 0.072 RESID 52 (K): N 123.523 123.523 126.493 -2.970 RESID 52 (K): HA 4.686 4.686 4.632 0.054 RESID 52 (K): C 178.237 178.237 178.069 0.168 RESID 52 (K): CA 56.120 56.120 55.880 0.240 RESID 52 (K): CB 33.392 33.392 34.232 -0.840 RESID 52 (K): H 8.737 8.737 8.526 0.211 RESID 53 (M): N 119.701 119.701 122.303 -2.602 RESID 53 (M): HA 3.908 3.908 4.075 -0.167 RESID 53 (M): C 177.401 177.401 178.144 -0.743 RESID 53 (M): CA 58.725 58.725 59.744 -1.019 RESID 53 (M): CB 33.383 33.383 32.315 1.068 RESID 53 (M): H 8.799 8.799 9.074 -0.275 RESID 54 (D): N 113.357 113.357 118.999 -5.642 RESID 54 (D): HA 4.288 4.288 4.334 -0.046 RESID 54 (D): C 176.649 176.649 177.297 -0.648 RESID 54 (D): CA 56.682 56.682 56.783 -0.102 RESID 54 (D): CB 40.670 40.670 40.733 -0.063 RESID 54 (D): H 8.262 8.262 8.614 -0.352 RESID 55 (N): N 114.935 114.935 116.096 -1.161 RESID 55 (N): HA 5.001 5.001 4.723 0.278 RESID 55 (N): C 175.032 175.032 175.179 -0.147 RESID 55 (N): CA 52.897 52.897 53.472 -0.575 RESID 55 (N): CB 39.184 39.184 39.631 -0.447 RESID 55 (N): H 7.971 7.971 7.826 0.145 RESID 56 (L): N 120.385 120.385 123.065 -2.680 RESID 56 (L): HA 4.488 4.488 4.460 0.028 RESID 56 (L): C 174.131 174.131 174.734 -0.603 RESID 56 (L): CA 52.912 52.912 51.795 1.117 RESID 56 (L): CB 41.958 41.958 41.696 0.262 RESID 56 (L): H 7.331 7.331 7.597 -0.266 RESID 57 (P): HA 4.617 4.617 4.555 0.062 RESID 57 (P): C 178.627 178.627 177.729 0.898 RESID 57 (P): CA 62.751 62.751 62.607 0.144 RESID 57 (P): CB 32.718 32.718 32.384 0.334 RESID 58 (I): N 125.295 125.295 119.155 6.140 RESID 58 (I): HA 3.783 3.783 3.744 0.039 RESID 58 (I): C 176.776 176.776 177.636 -0.860 RESID 58 (I): CA 64.583 64.583 64.044 0.539 RESID 58 (I): CB 37.959 37.959 37.289 0.670 RESID 58 (I): H 8.882 8.882 8.413 0.469 RESID 59 (E): N 118.869 118.869 120.533 -1.664 RESID 59 (E): HA 4.254 4.254 3.991 0.263 RESID 59 (E): C 179.370 179.370 178.716 0.654 RESID 59 (E): CA 59.757 59.757 59.506 0.251 RESID 59 (E): CB 29.053 29.053 29.197 -0.144 RESID 59 (E): H 9.348 9.348 8.512 0.836 RESID 60 (V): N 118.990 118.990 119.522 -0.532 RESID 60 (V): HA 3.772 3.772 3.722 0.050 RESID 60 (V): C 177.451 177.451 177.955 -0.504 RESID 60 (V): CA 65.331 65.331 65.794 -0.463 RESID 60 (V): CB 31.869 31.869 31.168 0.701 RESID 60 (V): H 7.290 7.290 7.551 -0.261 RESID 61 (K): N 120.824 120.824 119.924 0.900 RESID 61 (K): HA 3.782 3.782 3.913 -0.131 RESID 61 (K): C 179.444 179.444 178.731 0.713 RESID 61 (K): CA 61.060 61.060 60.136 0.924 RESID 61 (K): CB 32.196 32.196 31.853 0.343 RESID 61 (K): H 8.043 8.043 8.040 0.003 RESID 62 (D): N 119.231 119.231 120.104 -0.873 RESID 62 (D): HA 4.427 4.427 4.357 0.070 RESID 62 (D): C 178.420 178.420 178.234 0.186 RESID 62 (D): CA 57.851 57.851 57.421 0.430 RESID 62 (D): CB 40.780 40.780 40.703 0.077 RESID 62 (D): H 8.766 8.766 8.236 0.530 RESID 63 (K): N 119.623 119.623 119.542 0.081 RESID 63 (K): HA 4.025 4.025 4.028 -0.003 RESID 63 (K): C 178.866 178.866 179.240 -0.374 RESID 63 (K): CA 59.667 59.667 58.813 0.854 RESID 63 (K): CB 32.929 32.929 32.150 0.779 RESID 63 (K): H 7.391 7.391 7.505 -0.114 RESID 64 (L): N 118.806 118.806 119.064 -0.258 RESID 64 (L): HA 4.216 4.216 3.855 0.361 RESID 64 (L): C 178.793 178.793 178.676 0.117 RESID 64 (L): CA 58.011 58.011 57.842 0.169 RESID 64 (L): CB 42.251 42.251 41.429 0.821 RESID 64 (L): H 8.357 8.357 8.298 0.059 RESID 65 (T): N 115.102 115.102 114.851 0.251 RESID 65 (T): HA 3.920 3.920 3.633 0.287 RESID 65 (T): C 176.410 176.410 176.524 -0.114 RESID 65 (T): CA 66.705 66.705 67.126 -0.421 RESID 65 (T): CB 68.876 68.876 68.465 0.411 RESID 65 (T): H 8.343 8.343 8.136 0.207 RESID 66 (R): N 119.405 119.405 119.838 -0.433 RESID 66 (R): HA 4.067 4.067 4.081 -0.014 RESID 66 (R): C 177.988 177.988 177.562 0.426 RESID 66 (R): CA 58.961 58.961 58.628 0.333 RESID 66 (R): CB 30.302 30.302 30.229 0.073 RESID 66 (R): H 7.832 7.832 7.738 0.094 RESID 67 (F): N 117.304 117.304 119.910 -2.606 RESID 67 (F): HA 4.323 4.323 4.342 -0.019 RESID 67 (F): C 177.141 177.141 176.068 1.073 RESID 67 (F): CA 59.989 59.989 60.552 -0.563 RESID 67 (F): CB 39.269 39.269 40.249 -0.980 RESID 67 (F): H 8.190 8.190 7.558 0.632 RESID 68 (F): N 114.297 114.297 111.933 2.364 RESID 68 (F): HA 4.696 4.696 4.849 -0.153 RESID 68 (F): C 175.969 175.969 174.525 1.444 RESID 68 (F): CA 59.112 59.112 56.876 2.236 RESID 68 (F): CB 40.100 40.100 39.308 0.792 RESID 68 (F): H 8.087 8.087 7.489 0.598 RESID 69 (L): N 119.594 119.594 122.164 -2.570 RESID 69 (L): HA 4.476 4.476 4.753 -0.277 RESID 69 (L): C 177.425 177.425 175.772 1.653 RESID 69 (L): CA 55.805 55.805 55.327 0.478 RESID 69 (L): CB 41.399 41.399 44.888 -3.489 RESID 69 (L): H 7.823 7.823 7.576 0.247 RESID 70 (L): N 119.723 119.723 118.532 1.191 RESID 70 (L): HA 4.341 4.341 3.811 0.530 RESID 70 (L): C 177.443 177.443 176.139 1.304 RESID 70 (L): CA 55.288 55.288 55.579 -0.291 RESID 70 (L): CB 42.205 42.205 40.119 2.086 RESID 70 (L): H 7.905 7.905 8.538 -0.633 RESID 71 (E): N 120.533 120.533 118.204 2.329 RESID 71 (E): HA 4.200 4.200 3.714 0.486 RESID 71 (E): C 176.250 176.250 175.290 0.960 RESID 71 (E): CA 56.609 56.609 58.315 -1.706 RESID 71 (E): CB 30.475 30.475 29.279 1.196 RESID 71 (E): H 8.244 8.244 8.778 -0.534 RESID 72 (H): N 119.783 119.783 115.154 4.629 RESID 72 (H): HA 4.623 4.623 4.743 -0.120 RESID 72 (H): C 174.645 174.645 173.694 0.951 RESID 72 (H): CA 55.737 55.737 55.336 0.401 RESID 72 (H): CB 29.901 29.901 31.991 -2.090 RESID 72 (H): H 8.403 8.403 7.925 0.478 RESID 73 (H): N 120.199 120.199 117.755 2.444 RESID 73 (H): HA 4.625 4.625 4.793 -0.168 RESID 73 (H): C 174.552 174.552 176.828 -2.276 RESID 73 (H): CA 55.754 55.754 57.107 -1.353 RESID 73 (H): CB 29.976 29.976 31.152 -1.176 RESID 73 (H): H 8.539 8.539 8.536 0.003 RESID 74 (H): N 120.457 120.457 115.668 4.789 RESID 74 (H): HA 4.655 4.655 4.121 0.534 RESID 74 (H): C 174.638 174.638 176.055 -1.417 RESID 74 (H): CA 55.771 55.771 58.313 -2.542 RESID 74 (H): CB 29.916 29.916 28.052 1.864 RESID 74 (H): H 8.681 8.681 8.881 -0.200 RESID 75 (H): N 120.782 120.782 117.198 3.584 RESID 75 (H): HA 4.671 4.671 4.527 0.144 RESID 75 (H): C 174.525 174.525 174.551 -0.026 RESID 75 (H): CA 55.758 55.758 56.831 -1.073 RESID 75 (H): CB 29.934 29.934 30.759 -0.825 RESID 75 (H): H 8.755 8.755 8.134 0.621 RESID 76 (H): N 120.737 120.737 117.433 3.304 RESID 76 (H): HA 4.666 4.666 4.716 -0.050 RESID 76 (H): C 173.873 173.873 173.196 0.677 RESID 76 (H): CA 55.921 55.921 55.295 0.625 RESID 76 (H): CB 29.848 29.848 31.832 -1.984 RESID 76 (H): H 8.693 8.693 7.822 0.871 N HA C CA CB H RESID 3 (K): 0.487 0.045 -0.776 0.291 -0.233 0.404 RESID 4 (H): 3.731 0.475 1.923 -0.270 2.094 0.165 RESID 5 (G): 6.555 ----- 1.151 0.123 ----- 0.761 RESID 6 (K): -2.157 -0.425 0.933 2.934 -1.911 0.162 RESID 7 (Y): -1.192 -0.024 -0.123 -0.903 1.539 -0.169 RESID 8 (V): -2.346 0.185 -0.214 -0.102 0.165 -0.062 RESID 9 (Y): 1.084 -0.147 -0.903 0.575 -0.765 0.004 RESID 10 (I): -0.835 0.066 -0.272 0.519 0.805 0.379 RESID 11 (D): -2.051 0.180 -0.621 -0.256 1.729 -0.054 RESID 12 (L): 3.570 0.275 -1.209 -0.668 -1.432 -0.076 RESID 13 (N): 0.859 0.050 -0.273 0.088 -0.583 1.578 RESID 14 (N): -2.426 -0.077 0.215 -0.851 0.251 -0.411 RESID 15 (G): 2.652 ----- -0.256 0.017 ----- 0.384 RESID 16 (K): -1.978 -0.164 1.185 0.160 -0.214 -0.010 RESID 17 (Y): 0.009 0.610 1.067 -1.027 -0.350 -0.613 RESID 18 (V): -1.174 0.327 -0.248 -0.570 0.485 0.295 RESID 19 (K): 0.283 -0.558 0.536 1.809 0.407 -0.156 RESID 20 (V): 1.987 0.527 -0.535 1.419 -0.288 0.412 RESID 21 (R): -2.342 0.203 -0.467 -0.341 2.290 0.424 RESID 22 (I): -3.475 0.316 1.304 0.644 2.036 -0.446 RESID 23 (L): -1.539 -0.157 0.017 -0.298 2.191 0.303 RESID 24 (K): -3.547 0.099 0.935 0.165 0.723 -0.228 RESID 25 (S): -3.572 -0.116 1.021 1.108 1.028 -0.011 RESID 26 (R): -2.850 -0.083 0.369 -0.692 0.250 0.471 RESID 27 (D): 0.348 0.217 -0.614 -2.031 0.943 0.054 RESID 28 (D): 0.864 -0.012 -0.202 -0.231 -0.933 0.102 RESID 29 (N): 2.658 0.047 1.595 -0.124 -1.011 0.656 RESID 30 (S): -0.738 -0.181 0.965 -0.051 0.620 0.091 RESID 31 (V): -4.308 -0.076 1.285 0.912 0.695 -0.405 RESID 32 (E): -1.912 -0.575 -0.044 2.199 0.784 0.261 RESID 33 (K): -5.218 0.146 -1.239 1.042 2.614 0.060 RESID 34 (Y): -2.575 0.203 -1.111 -1.352 1.210 0.688 RESID 35 (V): 2.462 0.352 -0.822 -1.403 0.391 0.981 RESID 36 (L): 1.025 -0.141 0.210 1.242 1.472 0.416 RESID 37 (T): -2.530 0.552 -1.520 -0.865 1.050 -0.214 RESID 38 (S): -7.932 -0.100 1.198 0.840 1.016 0.223 RESID 39 (H): -2.727 0.466 -0.418 -0.819 0.772 1.081 RESID 40 (V): 4.655 -0.254 0.462 1.052 -0.417 0.460 RESID 41 (S): 2.164 0.088 0.978 -0.444 -0.681 0.221 RESID 42 (K): 1.624 0.644 -0.584 -0.685 -0.189 0.451 RESID 43 (N): -2.017 0.171 -1.559 -0.797 1.678 0.014 RESID 44 (R): 0.550 -0.603 -0.146 -0.236 0.796 0.233 RESID 45 (P): ----- -0.118 0.560 0.114 0.545 ----- RESID 46 (K): 1.016 -0.124 0.429 -0.169 0.057 0.056 RESID 47 (N): -2.140 -0.215 0.126 0.303 0.445 0.473 RESID 48 (A): -3.258 0.024 0.946 -0.631 0.688 -0.184 RESID 49 (I): 0.947 -0.312 -0.658 1.455 0.200 0.087 RESID 50 (V): 4.172 -0.300 0.982 0.832 -0.306 0.056 RESID 51 (I): 0.975 0.087 0.558 -0.832 -0.335 0.072 RESID 52 (K): -2.970 0.054 0.168 0.240 -0.840 0.211 RESID 53 (M): -2.602 -0.167 -0.743 -1.019 1.068 -0.275 RESID 54 (D): -5.642 -0.046 -0.648 -0.102 -0.063 -0.352 RESID 55 (N): -1.161 0.278 -0.147 -0.575 -0.447 0.145 RESID 56 (L): -2.680 0.028 -0.603 1.117 0.262 -0.266 RESID 57 (P): ----- 0.062 0.898 0.144 0.334 ----- RESID 58 (I): 6.140 0.039 -0.860 0.539 0.670 0.469 RESID 59 (E): -1.664 0.263 0.654 0.251 -0.144 0.836 RESID 60 (V): -0.532 0.050 -0.504 -0.463 0.701 -0.261 RESID 61 (K): 0.900 -0.131 0.713 0.924 0.343 0.003 RESID 62 (D): -0.873 0.070 0.186 0.430 0.077 0.530 RESID 63 (K): 0.081 -0.003 -0.374 0.854 0.779 -0.114 RESID 64 (L): -0.258 0.361 0.117 0.169 0.821 0.059 RESID 65 (T): 0.251 0.287 -0.114 -0.421 0.411 0.207 RESID 66 (R): -0.433 -0.014 0.426 0.333 0.073 0.094 RESID 67 (F): -2.606 -0.019 1.073 -0.563 -0.980 0.632 RESID 68 (F): 2.364 -0.153 1.444 2.236 0.792 0.598 RESID 69 (L): -2.570 -0.277 1.653 0.478 -3.489 0.247 RESID 70 (L): 1.191 0.530 1.304 -0.291 2.086 -0.633 RESID 71 (E): 2.329 0.486 0.960 -1.706 1.196 -0.534 RESID 72 (H): 4.629 -0.120 0.951 0.401 -2.090 0.478 RESID 73 (H): 2.444 -0.168 -2.276 -1.353 -1.176 0.003 RESID 74 (H): 4.789 0.534 -1.417 -2.542 1.864 -0.200 RESID 75 (H): 3.584 0.144 -0.026 -1.073 -0.825 0.621 RESID 76 (H): 3.304 -0.050 0.677 0.625 -1.984 0.871 DATA CS_STAT_INFO N RMS: 2.837 ppm Count: 72 Average Difference: 0.196 +/- 2.850 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 77 Average Difference: -0.046 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 0.889 ppm Count: 75 Average Difference: -0.142 +/- 0.883 ppm DATA CS_STAT_INFO CA RMS: 0.961 ppm Count: 75 Average Difference: -0.026 +/- 0.967 ppm DATA CS_STAT_INFO CB RMS: 1.146 ppm Count: 73 Average Difference: -0.312 +/- 1.110 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 72 Average Difference: -0.178 +/- 0.409 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.435 4.435 3.895 0.540 RESID 2 (L): C 176.773 176.773 176.185 0.588 RESID 2 (L): CA 55.299 55.299 55.220 0.079 RESID 2 (L): CB 42.529 42.529 41.708 0.821 RESID 3 (K): N 123.220 123.220 117.939 5.281 RESID 3 (K): HA 4.325 4.325 4.242 0.083 RESID 3 (K): C 176.224 176.224 177.130 -0.906 RESID 3 (K): CA 56.344 56.344 57.432 -1.088 RESID 3 (K): CB 33.335 33.335 32.867 0.468 RESID 3 (K): H 8.520 8.520 8.323 0.197 RESID 4 (H): N 119.727 119.727 114.227 5.500 RESID 4 (H): HA 4.721 4.721 4.261 0.460 RESID 4 (H): C 175.318 175.318 173.866 1.452 RESID 4 (H): CA 55.941 55.941 56.207 -0.266 RESID 4 (H): CB 30.636 30.636 28.446 2.190 RESID 4 (H): H 8.486 8.486 8.293 0.193 RESID 5 (G): N 110.318 110.318 103.892 6.426 RESID 5 (G): C 172.966 172.966 172.554 0.412 RESID 5 (G): CA 45.146 45.146 45.021 0.125 RESID 5 (G): H 8.602 8.602 7.839 0.763 RESID 6 (K): N 120.808 120.808 123.810 -3.002 RESID 6 (K): HA 4.438 4.438 4.701 -0.263 RESID 6 (K): C 175.168 175.168 175.347 -0.179 RESID 6 (K): CA 56.179 56.179 54.706 1.473 RESID 6 (K): CB 34.277 34.277 36.287 -2.010 RESID 6 (K): H 8.275 8.275 8.382 -0.107 RESID 7 (Y): N 118.666 118.666 123.791 -5.125 RESID 7 (Y): HA 5.513 5.513 5.223 0.290 RESID 7 (Y): C 176.004 176.004 176.069 -0.065 RESID 7 (Y): CA 56.971 56.971 57.819 -0.848 RESID 7 (Y): CB 41.032 41.032 38.566 2.466 RESID 7 (Y): H 8.351 8.351 8.760 -0.409 RESID 8 (V): N 115.920 115.920 118.896 -2.976 RESID 8 (V): HA 4.860 4.860 4.531 0.329 RESID 8 (V): C 173.220 173.220 173.354 -0.134 RESID 8 (V): CA 59.694 59.694 59.413 0.281 RESID 8 (V): CB 35.246 35.246 34.839 0.407 RESID 8 (V): H 9.057 9.057 8.927 0.130 RESID 9 (Y): N 118.786 118.786 117.376 1.410 RESID 9 (Y): HA 5.515 5.515 5.665 -0.150 RESID 9 (Y): C 175.072 175.072 176.004 -0.932 RESID 9 (Y): CA 56.576 56.576 55.834 0.742 RESID 9 (Y): CB 41.532 41.532 42.125 -0.593 RESID 9 (Y): H 9.117 9.117 8.642 0.475 RESID 10 (I): N 121.376 121.376 122.248 -0.872 RESID 10 (I): HA 4.887 4.887 4.482 0.405 RESID 10 (I): C 176.044 176.044 176.409 -0.365 RESID 10 (I): CA 58.948 58.948 58.796 0.152 RESID 10 (I): CB 38.537 38.537 37.887 0.650 RESID 10 (I): H 9.514 9.514 8.804 0.710 RESID 11 (D): N 126.501 126.501 128.331 -1.830 RESID 11 (D): HA 4.390 4.390 4.184 0.206 RESID 11 (D): C 175.850 175.850 176.533 -0.683 RESID 11 (D): CA 53.377 53.377 54.054 -0.677 RESID 11 (D): CB 41.808 41.808 39.963 1.845 RESID 11 (D): H 8.676 8.676 8.935 -0.259 RESID 12 (L): N 127.505 127.505 124.409 3.096 RESID 12 (L): HA 4.319 4.319 4.024 0.295 RESID 12 (L): C 176.132 176.132 177.912 -1.780 RESID 12 (L): CA 55.439 55.439 56.060 -0.621 RESID 12 (L): CB 40.312 40.312 42.041 -1.728 RESID 12 (L): H 7.692 7.692 7.872 -0.180 RESID 13 (N): N 114.351 114.351 114.112 0.239 RESID 13 (N): HA 4.391 4.391 4.186 0.205 RESID 13 (N): C 174.440 174.440 175.057 -0.617 RESID 13 (N): CA 54.482 54.482 55.001 -0.519 RESID 13 (N): CB 37.861 37.861 36.914 0.947 RESID 13 (N): H 9.187 9.187 7.957 1.230 RESID 14 (N): N 115.057 115.057 116.793 -1.736 RESID 14 (N): HA 4.779 4.779 4.765 0.014 RESID 14 (N): C 176.213 176.213 175.220 0.993 RESID 14 (N): CA 52.149 52.149 53.066 -0.916 RESID 14 (N): CB 38.727 38.727 38.074 0.653 RESID 14 (N): H 7.737 7.737 8.081 -0.344 RESID 15 (G): N 110.453 110.453 105.277 5.176 RESID 15 (G): C 172.968 172.968 173.325 -0.357 RESID 15 (G): CA 45.136 45.136 45.241 -0.105 RESID 15 (G): H 8.744 8.744 8.353 0.391 RESID 16 (K): N 116.557 116.557 118.503 -1.946 RESID 16 (K): HA 4.992 4.992 4.768 0.224 RESID 16 (K): C 175.214 175.214 174.203 1.011 RESID 16 (K): CA 54.653 54.653 55.077 -0.424 RESID 16 (K): CB 35.359 35.359 35.450 -0.091 RESID 16 (K): H 7.559 7.559 7.100 0.459 RESID 17 (Y): N 117.020 117.020 117.555 -0.535 RESID 17 (Y): HA 5.551 5.551 4.950 0.601 RESID 17 (Y): C 175.491 175.491 174.355 1.136 RESID 17 (Y): CA 56.255 56.255 57.221 -0.966 RESID 17 (Y): CB 42.270 42.270 42.800 -0.530 RESID 17 (Y): H 8.577 8.577 8.758 -0.181 RESID 18 (V): N 121.032 121.032 121.018 0.014 RESID 18 (V): HA 5.027 5.027 4.346 0.681 RESID 18 (V): C 174.046 174.046 174.391 -0.345 RESID 18 (V): CA 59.711 59.711 60.427 -0.716 RESID 18 (V): CB 35.076 35.076 34.464 0.612 RESID 18 (V): H 8.829 8.829 8.381 0.448 RESID 19 (K): N 130.251 130.251 130.055 0.196 RESID 19 (K): HA 4.055 4.055 4.468 -0.413 RESID 19 (K): C 175.628 175.628 175.266 0.362 RESID 19 (K): CA 56.975 56.975 55.849 1.126 RESID 19 (K): CB 33.380 33.380 32.865 0.515 RESID 19 (K): H 8.388 8.388 8.294 0.094 RESID 20 (V): N 127.530 127.530 125.715 1.815 RESID 20 (V): HA 4.946 4.946 4.280 0.666 RESID 20 (V): C 173.581 173.581 173.901 -0.320 RESID 20 (V): CA 60.483 60.483 59.579 0.904 RESID 20 (V): CB 35.665 35.665 36.025 -0.360 RESID 20 (V): H 9.428 9.428 8.934 0.494 RESID 21 (R): N 125.804 125.804 128.656 -2.852 RESID 21 (R): HA 4.716 4.716 4.755 -0.039 RESID 21 (R): C 174.905 174.905 175.366 -0.461 RESID 21 (R): CA 54.864 54.864 54.742 0.122 RESID 21 (R): CB 32.881 32.881 30.864 2.017 RESID 21 (R): H 9.084 9.084 8.579 0.505 RESID 22 (I): N 124.167 124.167 127.020 -2.853 RESID 22 (I): HA 4.624 4.624 4.234 0.390 RESID 22 (I): C 175.887 175.887 174.950 0.937 RESID 22 (I): CA 59.717 59.717 59.536 0.181 RESID 22 (I): CB 38.699 38.699 36.692 2.007 RESID 22 (I): H 8.554 8.554 8.984 -0.430 RESID 23 (L): N 128.981 128.981 129.420 -0.439 RESID 23 (L): HA 4.663 4.663 4.731 -0.068 RESID 23 (L): C 176.174 176.174 175.914 0.260 RESID 23 (L): CA 53.897 53.897 53.554 0.343 RESID 23 (L): CB 43.556 43.556 41.587 1.969 RESID 23 (L): H 8.835 8.835 8.951 -0.116 RESID 24 (K): N 122.797 122.797 126.284 -3.487 RESID 24 (K): HA 4.568 4.568 4.353 0.215 RESID 24 (K): C 176.407 176.407 175.906 0.501 RESID 24 (K): CA 55.808 55.808 55.713 0.095 RESID 24 (K): CB 34.082 34.082 33.077 1.005 RESID 24 (K): H 8.566 8.566 8.756 -0.190 RESID 25 (S): N 118.453 118.453 124.143 -5.690 RESID 25 (S): HA 4.477 4.477 4.627 -0.150 RESID 25 (S): C 175.038 175.038 174.369 0.669 RESID 25 (S): CA 58.146 58.146 57.684 0.462 RESID 25 (S): CB 63.977 63.977 62.137 1.840 RESID 25 (S): H 8.668 8.668 8.729 -0.061 RESID 26 (R): N 123.008 123.008 125.215 -2.207 RESID 26 (R): HA 4.284 4.284 4.386 -0.102 RESID 26 (R): C 176.640 176.640 177.211 -0.571 RESID 26 (R): CA 57.171 57.171 59.183 -2.012 RESID 26 (R): CB 30.748 30.748 30.605 0.143 RESID 26 (R): H 8.667 8.667 7.691 0.976 RESID 27 (D): N 118.281 118.281 118.379 -0.098 RESID 27 (D): HA 4.598 4.598 4.352 0.246 RESID 27 (D): C 176.028 176.028 177.612 -1.584 RESID 27 (D): CA 54.657 54.657 56.860 -2.203 RESID 27 (D): CB 41.416 41.416 40.421 0.995 RESID 27 (D): H 8.246 8.246 8.553 -0.307 RESID 28 (D): N 118.646 118.646 117.704 0.942 RESID 28 (D): HA 4.563 4.563 4.500 0.063 RESID 28 (D): C 176.165 176.165 176.094 0.071 RESID 28 (D): CA 54.822 54.822 56.070 -1.248 RESID 28 (D): CB 41.150 41.150 41.286 -0.136 RESID 28 (D): H 8.034 8.034 8.147 -0.113 RESID 29 (N): N 117.519 117.519 113.650 3.869 RESID 29 (N): HA 4.734 4.734 4.653 0.081 RESID 29 (N): C 175.116 175.116 173.317 1.799 RESID 29 (N): CA 53.951 53.951 53.677 0.274 RESID 29 (N): CB 38.779 38.779 39.916 -1.137 RESID 29 (N): H 8.473 8.473 8.120 0.353 RESID 30 (S): N 114.910 114.910 116.309 -1.399 RESID 30 (S): HA 4.493 4.493 4.628 -0.135 RESID 30 (S): C 174.235 174.235 172.500 1.735 RESID 30 (S): CA 58.669 58.669 58.565 0.104 RESID 30 (S): CB 64.403 64.403 62.695 1.708 RESID 30 (S): H 8.206 8.206 8.249 -0.043 RESID 31 (V): N 121.640 121.640 124.370 -2.730 RESID 31 (V): HA 4.090 4.090 4.271 -0.181 RESID 31 (V): C 175.873 175.873 174.415 1.458 RESID 31 (V): CA 62.939 62.939 61.267 1.671 RESID 31 (V): CB 32.878 32.878 33.969 -1.091 RESID 31 (V): H 8.242 8.242 8.256 -0.014 RESID 32 (E): N 125.144 125.144 128.062 -2.918 RESID 32 (E): HA 4.417 4.417 4.655 -0.238 RESID 32 (E): C 175.532 175.532 175.704 -0.172 RESID 32 (E): CA 56.886 56.886 55.829 1.057 RESID 32 (E): CB 31.059 31.059 29.031 2.028 RESID 32 (E): H 8.679 8.679 8.759 -0.080 RESID 33 (K): N 120.222 120.222 124.511 -4.289 RESID 33 (K): HA 4.574 4.574 4.289 0.285 RESID 33 (K): C 174.194 174.194 174.914 -0.720 RESID 33 (K): CA 55.324 55.324 55.062 0.262 RESID 33 (K): CB 35.258 35.258 34.429 0.829 RESID 33 (K): H 8.229 8.229 8.571 -0.342 RESID 34 (Y): N 121.014 121.014 117.584 3.430 RESID 34 (Y): HA 4.910 4.910 4.800 0.110 RESID 34 (Y): C 175.667 175.667 176.476 -0.809 RESID 34 (Y): CA 56.984 56.984 57.519 -0.535 RESID 34 (Y): CB 40.036 40.036 40.346 -0.310 RESID 34 (Y): H 8.552 8.552 8.277 0.275 RESID 35 (V): N 124.624 124.624 121.827 2.797 RESID 35 (V): HA 4.301 4.301 3.986 0.315 RESID 35 (V): C 175.490 175.490 176.319 -0.829 RESID 35 (V): CA 61.869 61.869 62.698 -0.829 RESID 35 (V): CB 33.510 33.510 33.173 0.336 RESID 35 (V): H 9.337 9.337 8.304 1.033 RESID 36 (L): N 127.814 127.814 125.490 2.324 RESID 36 (L): HA 4.326 4.326 4.549 -0.223 RESID 36 (L): C 177.355 177.355 176.173 1.182 RESID 36 (L): CA 56.612 56.612 55.745 0.867 RESID 36 (L): CB 41.899 41.899 42.075 -0.176 RESID 36 (L): H 8.845 8.845 8.410 0.435 RESID 37 (T): N 112.016 112.016 113.991 -1.975 RESID 37 (T): HA 4.904 4.904 4.308 0.596 RESID 37 (T): C 173.228 173.228 174.303 -1.075 RESID 37 (T): CA 61.023 61.023 61.351 -0.328 RESID 37 (T): CB 70.829 70.829 69.414 1.415 RESID 37 (T): H 7.374 7.374 7.469 -0.095 RESID 38 (S): N 111.049 111.049 119.127 -8.078 RESID 38 (S): HA 4.635 4.635 4.698 -0.063 RESID 38 (S): C 174.606 174.606 173.771 0.835 RESID 38 (S): CA 57.957 57.957 56.684 1.274 RESID 38 (S): CB 63.849 63.849 63.601 0.248 RESID 38 (S): H 8.387 8.387 8.127 0.260 RESID 39 (H): N 122.230 122.230 119.513 2.717 RESID 39 (H): HA 4.768 4.768 4.489 0.279 RESID 39 (H): C 173.143 173.143 174.365 -1.222 RESID 39 (H): CA 56.328 56.328 55.992 0.335 RESID 39 (H): CB 29.938 29.938 29.796 0.142 RESID 39 (H): H 8.424 8.424 7.266 1.158 RESID 40 (V): N 126.582 126.582 119.660 6.922 RESID 40 (V): HA 4.915 4.915 4.608 0.307 RESID 40 (V): C 175.763 175.763 175.434 0.329 RESID 40 (V): CA 60.612 60.612 60.839 -0.227 RESID 40 (V): CB 34.085 34.085 33.335 0.750 RESID 40 (V): H 8.364 8.364 8.535 -0.171 RESID 41 (S): N 121.067 121.067 118.519 2.548 RESID 41 (S): HA 4.947 4.947 4.864 0.083 RESID 41 (S): C 174.505 174.505 175.182 -0.677 RESID 41 (S): CA 57.001 57.001 56.469 0.532 RESID 41 (S): CB 65.504 65.504 65.185 0.319 RESID 41 (S): H 9.297 9.297 9.061 0.236 RESID 42 (K): N 123.812 123.812 125.091 -1.279 RESID 42 (K): HA 4.905 4.905 4.235 0.670 RESID 42 (K): C 175.037 175.037 176.798 -1.761 RESID 42 (K): CA 56.600 56.600 57.136 -0.536 RESID 42 (K): CB 32.827 32.827 32.791 0.035 RESID 42 (K): H 8.962 8.962 8.743 0.219 RESID 43 (N): N 115.779 115.779 119.323 -3.544 RESID 43 (N): HA 4.906 4.906 4.727 0.179 RESID 43 (N): C 173.479 173.479 174.489 -1.010 RESID 43 (N): CA 51.840 51.840 52.785 -0.945 RESID 43 (N): CB 40.763 40.763 39.793 0.970 RESID 43 (N): H 8.053 8.053 7.628 0.425 RESID 44 (R): N 124.471 124.471 123.298 1.173 RESID 44 (R): HA 3.217 3.217 4.125 -0.908 RESID 44 (R): C 173.869 173.869 173.968 -0.099 RESID 44 (R): CA 54.034 54.034 54.181 -0.147 RESID 44 (R): CB 29.917 29.917 30.229 -0.312 RESID 44 (R): H 8.565 8.565 8.551 0.014 RESID 45 (P): HA 4.123 4.123 4.422 -0.299 RESID 45 (P): C 176.434 176.434 176.176 0.258 RESID 45 (P): CA 62.292 62.292 61.988 0.304 RESID 45 (P): CB 32.110 32.110 32.766 -0.656 RESID 46 (K): N 122.529 122.529 124.701 -2.172 RESID 46 (K): HA 4.110 4.110 4.191 -0.081 RESID 46 (K): C 176.931 176.931 176.219 0.712 RESID 46 (K): CA 57.000 57.000 56.662 0.338 RESID 46 (K): CB 33.095 33.095 32.963 0.132 RESID 46 (K): H 8.470 8.470 8.780 -0.309 RESID 47 (N): N 117.122 117.122 116.961 0.161 RESID 47 (N): HA 4.589 4.589 4.768 -0.179 RESID 47 (N): C 174.011 174.011 174.026 -0.015 RESID 47 (N): CA 53.493 53.493 53.056 0.437 RESID 47 (N): CB 37.868 37.868 38.585 -0.717 RESID 47 (N): H 8.745 8.745 8.160 0.585 RESID 48 (A): N 119.908 119.908 122.597 -2.689 RESID 48 (A): HA 4.609 4.609 4.544 0.065 RESID 48 (A): C 176.506 176.506 176.058 0.448 RESID 48 (A): CA 51.136 51.136 51.042 0.094 RESID 48 (A): CB 22.389 22.389 21.857 0.532 RESID 48 (A): H 7.394 7.394 7.382 0.012 RESID 49 (I): N 123.192 123.192 121.478 1.714 RESID 49 (I): HA 4.140 4.140 4.366 -0.226 RESID 49 (I): C 174.731 174.731 175.410 -0.679 RESID 49 (I): CA 61.597 61.597 60.376 1.221 RESID 49 (I): CB 38.166 38.166 37.474 0.692 RESID 49 (I): H 8.878 8.878 8.712 0.166 RESID 50 (V): N 127.552 127.552 123.096 4.456 RESID 50 (V): HA 5.289 5.289 5.673 -0.384 RESID 50 (V): C 176.411 176.411 175.292 1.119 RESID 50 (V): CA 60.499 60.499 59.877 0.622 RESID 50 (V): CB 33.890 33.890 34.100 -0.210 RESID 50 (V): H 8.371 8.371 8.276 0.095 RESID 51 (I): N 126.906 126.906 126.180 0.726 RESID 51 (I): HA 4.691 4.691 4.466 0.225 RESID 51 (I): C 175.322 175.322 175.204 0.118 RESID 51 (I): CA 59.439 59.439 60.079 -0.640 RESID 51 (I): CB 41.189 41.189 41.528 -0.339 RESID 51 (I): H 9.314 9.314 8.857 0.457 RESID 52 (K): N 123.523 123.523 125.745 -2.222 RESID 52 (K): HA 4.686 4.686 4.307 0.379 RESID 52 (K): C 178.237 178.237 177.837 0.400 RESID 52 (K): CA 56.120 56.120 57.042 -0.922 RESID 52 (K): CB 33.392 33.392 33.263 0.129 RESID 52 (K): H 8.737 8.737 8.765 -0.028 RESID 53 (M): N 119.701 119.701 124.468 -4.767 RESID 53 (M): HA 3.908 3.908 4.106 -0.198 RESID 53 (M): C 177.401 177.401 178.085 -0.684 RESID 53 (M): CA 58.725 58.725 59.929 -1.204 RESID 53 (M): CB 33.383 33.383 32.436 0.947 RESID 53 (M): H 8.799 8.799 9.042 -0.243 RESID 54 (D): N 113.357 113.357 116.929 -3.572 RESID 54 (D): HA 4.288 4.288 4.369 -0.081 RESID 54 (D): C 176.649 176.649 177.017 -0.368 RESID 54 (D): CA 56.682 56.682 56.340 0.342 RESID 54 (D): CB 40.670 40.670 40.723 -0.053 RESID 54 (D): H 8.262 8.262 8.623 -0.361 RESID 55 (N): N 114.935 114.935 115.981 -1.046 RESID 55 (N): HA 5.001 5.001 4.751 0.250 RESID 55 (N): C 175.032 175.032 175.845 -0.813 RESID 55 (N): CA 52.897 52.897 53.835 -0.938 RESID 55 (N): CB 39.184 39.184 39.478 -0.295 RESID 55 (N): H 7.971 7.971 7.629 0.342 RESID 56 (L): N 120.385 120.385 122.761 -2.376 RESID 56 (L): HA 4.488 4.488 4.314 0.174 RESID 56 (L): C 174.131 174.131 174.592 -0.461 RESID 56 (L): CA 52.912 52.912 52.520 0.392 RESID 56 (L): CB 41.958 41.958 40.589 1.369 RESID 56 (L): H 7.331 7.331 7.404 -0.073 RESID 57 (P): HA 4.617 4.617 4.548 0.069 RESID 57 (P): C 178.627 178.627 177.645 0.982 RESID 57 (P): CA 62.751 62.751 62.431 0.320 RESID 57 (P): CB 32.718 32.718 32.478 0.240 RESID 58 (I): N 125.295 125.295 119.153 6.142 RESID 58 (I): HA 3.783 3.783 3.802 -0.019 RESID 58 (I): C 176.776 176.776 177.304 -0.528 RESID 58 (I): CA 64.583 64.583 64.355 0.228 RESID 58 (I): CB 37.959 37.959 37.221 0.738 RESID 58 (I): H 8.882 8.882 8.394 0.488 RESID 59 (E): N 118.869 118.869 120.716 -1.847 RESID 59 (E): HA 4.254 4.254 4.158 0.096 RESID 59 (E): C 179.370 179.370 178.404 0.966 RESID 59 (E): CA 59.757 59.757 58.952 0.805 RESID 59 (E): CB 29.053 29.053 27.869 1.184 RESID 59 (E): H 9.348 9.348 8.729 0.619 RESID 60 (V): N 118.990 118.990 121.524 -2.534 RESID 60 (V): HA 3.772 3.772 3.612 0.160 RESID 60 (V): C 177.451 177.451 177.759 -0.308 RESID 60 (V): CA 65.331 65.331 66.363 -1.032 RESID 60 (V): CB 31.869 31.869 31.440 0.429 RESID 60 (V): H 7.290 7.290 7.853 -0.563 RESID 61 (K): N 120.824 120.824 119.655 1.169 RESID 61 (K): HA 3.782 3.782 3.847 -0.065 RESID 61 (K): C 179.444 179.444 178.758 0.686 RESID 61 (K): CA 61.060 61.060 60.042 1.018 RESID 61 (K): CB 32.196 32.196 31.857 0.339 RESID 61 (K): H 8.043 8.043 8.246 -0.203 RESID 62 (D): N 119.231 119.231 119.723 -0.492 RESID 62 (D): HA 4.427 4.427 4.324 0.103 RESID 62 (D): C 178.420 178.420 178.241 0.179 RESID 62 (D): CA 57.851 57.851 57.492 0.359 RESID 62 (D): CB 40.780 40.780 40.812 -0.032 RESID 62 (D): H 8.766 8.766 8.077 0.689 RESID 63 (K): N 119.623 119.623 118.653 0.970 RESID 63 (K): HA 4.025 4.025 4.196 -0.171 RESID 63 (K): C 178.866 178.866 179.265 -0.399 RESID 63 (K): CA 59.667 59.667 58.475 1.192 RESID 63 (K): CB 32.929 32.929 32.698 0.231 RESID 63 (K): H 7.391 7.391 7.412 -0.021 RESID 64 (L): N 118.806 118.806 120.992 -2.186 RESID 64 (L): HA 4.216 4.216 3.901 0.315 RESID 64 (L): C 178.793 178.793 178.233 0.560 RESID 64 (L): CA 58.011 58.011 58.195 -0.184 RESID 64 (L): CB 42.251 42.251 41.562 0.689 RESID 64 (L): H 8.357 8.357 8.563 -0.206 RESID 65 (T): N 115.102 115.102 114.771 0.331 RESID 65 (T): HA 3.920 3.920 3.646 0.274 RESID 65 (T): C 176.410 176.410 176.973 -0.563 RESID 65 (T): CA 66.705 66.705 66.640 0.065 RESID 65 (T): CB 68.876 68.876 68.416 0.460 RESID 65 (T): H 8.343 8.343 8.089 0.254 RESID 66 (R): N 119.405 119.405 120.188 -0.783 RESID 66 (R): HA 4.067 4.067 4.029 0.038 RESID 66 (R): C 177.988 177.988 177.676 0.312 RESID 66 (R): CA 58.961 58.961 58.930 0.031 RESID 66 (R): CB 30.302 30.302 30.217 0.085 RESID 66 (R): H 7.832 7.832 7.537 0.295 RESID 67 (F): N 117.304 117.304 119.282 -1.978 RESID 67 (F): HA 4.323 4.323 4.348 -0.025 RESID 67 (F): C 177.141 177.141 176.425 0.716 RESID 67 (F): CA 59.989 59.989 60.739 -0.750 RESID 67 (F): CB 39.269 39.269 40.041 -0.772 RESID 67 (F): H 8.190 8.190 7.735 0.455 RESID 68 (F): N 114.297 114.297 113.916 0.381 RESID 68 (F): HA 4.696 4.696 4.691 0.005 RESID 68 (F): C 175.969 175.969 176.055 -0.086 RESID 68 (F): CA 59.112 59.112 58.046 1.066 RESID 68 (F): CB 40.100 40.100 39.191 0.909 RESID 68 (F): H 8.087 8.087 7.467 0.620 RESID 69 (L): N 119.594 119.594 120.792 -1.198 RESID 69 (L): HA 4.476 4.476 4.409 0.067 RESID 69 (L): C 177.425 177.425 178.087 -0.662 RESID 69 (L): CA 55.805 55.805 56.616 -0.811 RESID 69 (L): CB 41.399 41.399 42.678 -1.279 RESID 69 (L): H 7.823 7.823 6.949 0.874 RESID 70 (L): N 119.723 119.723 116.393 3.330 RESID 70 (L): HA 4.341 4.341 3.811 0.530 RESID 70 (L): C 177.443 177.443 177.006 0.437 RESID 70 (L): CA 55.288 55.288 56.865 -1.577 RESID 70 (L): CB 42.205 42.205 41.310 0.895 RESID 70 (L): H 7.905 7.905 8.243 -0.338 RESID 71 (E): N 120.533 120.533 115.966 4.567 RESID 71 (E): HA 4.200 4.200 3.952 0.248 RESID 71 (E): C 176.250 176.250 175.736 0.514 RESID 71 (E): CA 56.609 56.609 57.166 -0.557 RESID 71 (E): CB 30.475 30.475 28.445 2.030 RESID 71 (E): H 8.244 8.244 8.314 -0.070 RESID 72 (H): N 119.783 119.783 116.715 3.068 RESID 72 (H): HA 4.623 4.623 4.481 0.142 RESID 72 (H): C 174.645 174.645 174.711 -0.066 RESID 72 (H): CA 55.737 55.737 57.255 -1.518 RESID 72 (H): CB 29.901 29.901 30.297 -0.396 RESID 72 (H): H 8.403 8.403 8.349 0.054 RESID 73 (H): N 120.199 120.199 118.076 2.123 RESID 73 (H): HA 4.625 4.625 4.803 -0.178 RESID 73 (H): C 174.552 174.552 173.976 0.576 RESID 73 (H): CA 55.754 55.754 55.487 0.267 RESID 73 (H): CB 29.976 29.976 30.331 -0.355 RESID 73 (H): H 8.539 8.539 8.234 0.305 RESID 74 (H): N 120.457 120.457 125.854 -5.397 RESID 74 (H): HA 4.655 4.655 4.892 -0.237 RESID 74 (H): C 174.638 174.638 173.790 0.848 RESID 74 (H): CA 55.771 55.771 56.325 -0.554 RESID 74 (H): CB 29.916 29.916 31.115 -1.199 RESID 74 (H): H 8.681 8.681 8.667 0.014 RESID 75 (H): N 120.782 120.782 123.868 -3.086 RESID 75 (H): HA 4.671 4.671 4.843 -0.172 RESID 75 (H): C 174.525 174.525 174.276 0.249 RESID 75 (H): CA 55.758 55.758 54.444 1.314 RESID 75 (H): CB 29.934 29.934 30.970 -1.036 RESID 75 (H): H 8.755 8.755 8.256 0.499 RESID 76 (H): N 120.737 120.737 124.269 -3.532 RESID 76 (H): HA 4.666 4.666 4.549 0.117 RESID 76 (H): C 173.873 173.873 174.314 -0.441 RESID 76 (H): CA 55.921 55.921 55.642 0.279 RESID 76 (H): CB 29.848 29.848 30.269 -0.421 RESID 76 (H): H 8.693 8.693 8.703 -0.010 N HA C CA CB H RESID 3 (K): 5.281 0.083 -0.906 -1.088 0.468 0.197 RESID 4 (H): 5.500 0.460 1.452 -0.266 2.190 0.193 RESID 5 (G): 6.426 ----- 0.412 0.125 ----- 0.763 RESID 6 (K): -3.002 -0.263 -0.179 1.473 -2.010 -0.107 RESID 7 (Y): -5.125 0.290 -0.065 -0.848 2.466 -0.409 RESID 8 (V): -2.976 0.329 -0.134 0.281 0.407 0.130 RESID 9 (Y): 1.410 -0.150 -0.932 0.742 -0.593 0.475 RESID 10 (I): -0.872 0.405 -0.365 0.152 0.650 0.710 RESID 11 (D): -1.830 0.206 -0.683 -0.677 1.845 -0.259 RESID 12 (L): 3.096 0.295 -1.780 -0.621 -1.728 -0.180 RESID 13 (N): 0.239 0.205 -0.617 -0.519 0.947 1.230 RESID 14 (N): -1.736 0.014 0.993 -0.916 0.653 -0.344 RESID 15 (G): 5.176 ----- -0.357 -0.105 ----- 0.391 RESID 16 (K): -1.946 0.224 1.011 -0.424 -0.091 0.459 RESID 17 (Y): -0.535 0.601 1.136 -0.966 -0.530 -0.181 RESID 18 (V): 0.014 0.681 -0.345 -0.716 0.612 0.448 RESID 19 (K): 0.196 -0.413 0.362 1.126 0.515 0.094 RESID 20 (V): 1.815 0.666 -0.320 0.904 -0.360 0.494 RESID 21 (R): -2.852 -0.039 -0.461 0.122 2.017 0.505 RESID 22 (I): -2.853 0.390 0.937 0.181 2.007 -0.430 RESID 23 (L): -0.439 -0.068 0.260 0.343 1.969 -0.116 RESID 24 (K): -3.487 0.215 0.501 0.095 1.005 -0.190 RESID 25 (S): -5.690 -0.150 0.669 0.462 1.840 -0.061 RESID 26 (R): -2.207 -0.102 -0.571 -2.012 0.143 0.976 RESID 27 (D): -0.098 0.246 -1.584 -2.203 0.995 -0.307 RESID 28 (D): 0.942 0.063 0.071 -1.248 -0.136 -0.113 RESID 29 (N): 3.869 0.081 1.799 0.274 -1.137 0.353 RESID 30 (S): -1.399 -0.135 1.735 0.104 1.708 -0.043 RESID 31 (V): -2.730 -0.181 1.458 1.671 -1.091 -0.014 RESID 32 (E): -2.918 -0.238 -0.172 1.057 2.028 -0.080 RESID 33 (K): -4.289 0.285 -0.720 0.262 0.829 -0.342 RESID 34 (Y): 3.430 0.110 -0.809 -0.535 -0.310 0.275 RESID 35 (V): 2.797 0.315 -0.829 -0.829 0.336 1.033 RESID 36 (L): 2.324 -0.223 1.182 0.867 -0.176 0.435 RESID 37 (T): -1.975 0.596 -1.075 -0.328 1.415 -0.095 RESID 38 (S): -8.078 -0.063 0.835 1.274 0.248 0.260 RESID 39 (H): 2.717 0.279 -1.222 0.335 0.142 1.158 RESID 40 (V): 6.922 0.307 0.329 -0.227 0.750 -0.171 RESID 41 (S): 2.548 0.083 -0.677 0.532 0.319 0.236 RESID 42 (K): -1.279 0.670 -1.761 -0.536 0.035 0.219 RESID 43 (N): -3.544 0.179 -1.010 -0.945 0.970 0.425 RESID 44 (R): 1.173 -0.908 -0.099 -0.147 -0.312 0.014 RESID 45 (P): ----- -0.299 0.258 0.304 -0.656 ----- RESID 46 (K): -2.172 -0.081 0.712 0.338 0.132 -0.309 RESID 47 (N): 0.161 -0.179 -0.015 0.437 -0.717 0.585 RESID 48 (A): -2.689 0.065 0.448 0.094 0.532 0.012 RESID 49 (I): 1.714 -0.226 -0.679 1.221 0.692 0.166 RESID 50 (V): 4.456 -0.384 1.119 0.622 -0.210 0.095 RESID 51 (I): 0.726 0.225 0.118 -0.640 -0.339 0.457 RESID 52 (K): -2.222 0.379 0.400 -0.922 0.129 -0.028 RESID 53 (M): -4.767 -0.198 -0.684 -1.204 0.947 -0.243 RESID 54 (D): -3.572 -0.081 -0.368 0.342 -0.053 -0.361 RESID 55 (N): -1.046 0.250 -0.813 -0.938 -0.295 0.342 RESID 56 (L): -2.376 0.174 -0.461 0.392 1.369 -0.073 RESID 57 (P): ----- 0.069 0.982 0.320 0.240 ----- RESID 58 (I): 6.142 -0.019 -0.528 0.228 0.738 0.488 RESID 59 (E): -1.847 0.096 0.966 0.805 1.184 0.619 RESID 60 (V): -2.534 0.160 -0.308 -1.032 0.429 -0.563 RESID 61 (K): 1.169 -0.065 0.686 1.018 0.339 -0.203 RESID 62 (D): -0.492 0.103 0.179 0.359 -0.032 0.689 RESID 63 (K): 0.970 -0.171 -0.399 1.192 0.231 -0.021 RESID 64 (L): -2.186 0.315 0.560 -0.184 0.689 -0.206 RESID 65 (T): 0.331 0.274 -0.563 0.065 0.460 0.254 RESID 66 (R): -0.783 0.038 0.312 0.031 0.085 0.295 RESID 67 (F): -1.978 -0.025 0.716 -0.750 -0.772 0.455 RESID 68 (F): 0.381 0.005 -0.086 1.066 0.909 0.620 RESID 69 (L): -1.198 0.067 -0.662 -0.811 -1.279 0.874 RESID 70 (L): 3.330 0.530 0.437 -1.577 0.895 -0.338 RESID 71 (E): 4.567 0.248 0.514 -0.557 2.030 -0.070 RESID 72 (H): 3.068 0.142 -0.066 -1.518 -0.396 0.054 RESID 73 (H): 2.123 -0.178 0.576 0.267 -0.355 0.305 RESID 74 (H): -5.397 -0.237 0.848 -0.554 -1.199 0.014 RESID 75 (H): -3.086 -0.172 0.249 1.314 -1.036 0.499 RESID 76 (H): -3.532 0.117 -0.441 0.279 -0.421 -0.010 DATA CS_STAT_INFO N RMS: 3.177 ppm Count: 72 Average Difference: 0.260 +/- 3.188 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 77 Average Difference: -0.081 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 0.793 ppm Count: 75 Average Difference: -0.028 +/- 0.798 ppm DATA CS_STAT_INFO CA RMS: 0.823 ppm Count: 75 Average Difference: 0.049 +/- 0.827 ppm DATA CS_STAT_INFO CB RMS: 1.020 ppm Count: 73 Average Difference: -0.358 +/- 0.962 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 72 Average Difference: -0.173 +/- 0.400 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.435 4.435 4.044 0.391 RESID 2 (L): C 176.773 176.773 176.430 0.343 RESID 2 (L): CA 55.299 55.299 56.344 -1.045 RESID 2 (L): CB 42.529 42.529 40.787 1.742 RESID 3 (K): N 123.220 123.220 121.721 1.499 RESID 3 (K): HA 4.325 4.325 4.094 0.231 RESID 3 (K): C 176.224 176.224 176.760 -0.536 RESID 3 (K): CA 56.344 56.344 56.786 -0.442 RESID 3 (K): CB 33.335 33.335 32.174 1.161 RESID 3 (K): H 8.520 8.520 7.918 0.602 RESID 4 (H): N 119.727 119.727 123.592 -3.865 RESID 4 (H): HA 4.721 4.721 4.576 0.145 RESID 4 (H): C 175.318 175.318 175.013 0.305 RESID 4 (H): CA 55.941 55.941 57.218 -1.276 RESID 4 (H): CB 30.636 30.636 31.102 -0.467 RESID 4 (H): H 8.486 8.486 8.163 0.323 RESID 5 (G): N 110.318 110.318 106.548 3.770 RESID 5 (G): C 172.966 172.966 173.234 -0.268 RESID 5 (G): CA 45.146 45.146 44.248 0.898 RESID 5 (G): H 8.602 8.602 8.040 0.562 RESID 6 (K): N 120.808 120.808 126.135 -5.327 RESID 6 (K): HA 4.438 4.438 4.552 -0.114 RESID 6 (K): C 175.168 175.168 175.508 -0.340 RESID 6 (K): CA 56.179 56.179 55.017 1.162 RESID 6 (K): CB 34.277 34.277 35.196 -0.919 RESID 6 (K): H 8.275 8.275 7.858 0.417 RESID 7 (Y): N 118.666 118.666 122.404 -3.738 RESID 7 (Y): HA 5.513 5.513 4.970 0.543 RESID 7 (Y): C 176.004 176.004 176.234 -0.230 RESID 7 (Y): CA 56.971 56.971 58.157 -1.187 RESID 7 (Y): CB 41.032 41.032 38.203 2.829 RESID 7 (Y): H 8.351 8.351 8.714 -0.363 RESID 8 (V): N 115.920 115.920 119.196 -3.276 RESID 8 (V): HA 4.860 4.860 4.679 0.181 RESID 8 (V): C 173.220 173.220 173.676 -0.456 RESID 8 (V): CA 59.694 59.694 59.368 0.326 RESID 8 (V): CB 35.246 35.246 34.852 0.394 RESID 8 (V): H 9.057 9.057 9.073 -0.016 RESID 9 (Y): N 118.786 118.786 117.194 1.592 RESID 9 (Y): HA 5.515 5.515 5.651 -0.136 RESID 9 (Y): C 175.072 175.072 175.914 -0.842 RESID 9 (Y): CA 56.576 56.576 55.974 0.602 RESID 9 (Y): CB 41.532 41.532 42.528 -0.996 RESID 9 (Y): H 9.117 9.117 8.949 0.168 RESID 10 (I): N 121.376 121.376 121.864 -0.488 RESID 10 (I): HA 4.887 4.887 4.685 0.202 RESID 10 (I): C 176.044 176.044 176.292 -0.248 RESID 10 (I): CA 58.948 58.948 58.620 0.328 RESID 10 (I): CB 38.537 38.537 37.809 0.728 RESID 10 (I): H 9.514 9.514 8.562 0.952 RESID 11 (D): N 126.501 126.501 128.229 -1.728 RESID 11 (D): HA 4.390 4.390 4.486 -0.096 RESID 11 (D): C 175.850 175.850 176.530 -0.680 RESID 11 (D): CA 53.377 53.377 53.886 -0.509 RESID 11 (D): CB 41.808 41.808 40.350 1.458 RESID 11 (D): H 8.676 8.676 8.849 -0.173 RESID 12 (L): N 127.505 127.505 123.870 3.635 RESID 12 (L): HA 4.319 4.319 4.126 0.193 RESID 12 (L): C 176.132 176.132 177.650 -1.518 RESID 12 (L): CA 55.439 55.439 55.706 -0.267 RESID 12 (L): CB 40.312 40.312 41.793 -1.481 RESID 12 (L): H 7.692 7.692 7.800 -0.108 RESID 13 (N): N 114.351 114.351 114.807 -0.456 RESID 13 (N): HA 4.391 4.391 4.267 0.124 RESID 13 (N): C 174.440 174.440 174.548 -0.108 RESID 13 (N): CA 54.482 54.482 54.658 -0.176 RESID 13 (N): CB 37.861 37.861 37.890 -0.029 RESID 13 (N): H 9.187 9.187 7.969 1.218 RESID 14 (N): N 115.057 115.057 117.035 -1.978 RESID 14 (N): HA 4.779 4.779 4.754 0.025 RESID 14 (N): C 176.213 176.213 175.735 0.478 RESID 14 (N): CA 52.149 52.149 53.236 -1.087 RESID 14 (N): CB 38.727 38.727 38.234 0.492 RESID 14 (N): H 7.737 7.737 8.141 -0.404 RESID 15 (G): N 110.453 110.453 105.822 4.631 RESID 15 (G): C 172.968 172.968 173.508 -0.540 RESID 15 (G): CA 45.136 45.136 44.849 0.287 RESID 15 (G): H 8.744 8.744 8.283 0.461 RESID 16 (K): N 116.557 116.557 118.174 -1.617 RESID 16 (K): HA 4.992 4.992 4.787 0.205 RESID 16 (K): C 175.214 175.214 173.826 1.388 RESID 16 (K): CA 54.653 54.653 54.837 -0.184 RESID 16 (K): CB 35.359 35.359 35.364 -0.005 RESID 16 (K): H 7.559 7.559 7.250 0.309 RESID 17 (Y): N 117.020 117.020 117.072 -0.052 RESID 17 (Y): HA 5.551 5.551 4.844 0.707 RESID 17 (Y): C 175.491 175.491 174.532 0.959 RESID 17 (Y): CA 56.255 56.255 57.050 -0.795 RESID 17 (Y): CB 42.270 42.270 43.219 -0.949 RESID 17 (Y): H 8.577 8.577 9.046 -0.469 RESID 18 (V): N 121.032 121.032 120.781 0.251 RESID 18 (V): HA 5.027 5.027 4.594 0.433 RESID 18 (V): C 174.046 174.046 174.220 -0.174 RESID 18 (V): CA 59.711 59.711 60.039 -0.328 RESID 18 (V): CB 35.076 35.076 34.155 0.921 RESID 18 (V): H 8.829 8.829 8.510 0.319 RESID 19 (K): N 130.251 130.251 129.617 0.634 RESID 19 (K): HA 4.055 4.055 4.214 -0.159 RESID 19 (K): C 175.628 175.628 175.174 0.454 RESID 19 (K): CA 56.975 56.975 55.612 1.363 RESID 19 (K): CB 33.380 33.380 33.136 0.244 RESID 19 (K): H 8.388 8.388 8.445 -0.057 RESID 20 (V): N 127.530 127.530 125.204 2.326 RESID 20 (V): HA 4.946 4.946 4.439 0.507 RESID 20 (V): C 173.581 173.581 173.701 -0.120 RESID 20 (V): CA 60.483 60.483 59.644 0.839 RESID 20 (V): CB 35.665 35.665 35.556 0.109 RESID 20 (V): H 9.428 9.428 9.094 0.334 RESID 21 (R): N 125.804 125.804 129.280 -3.476 RESID 21 (R): HA 4.716 4.716 4.570 0.146 RESID 21 (R): C 174.905 174.905 175.412 -0.507 RESID 21 (R): CA 54.864 54.864 55.056 -0.192 RESID 21 (R): CB 32.881 32.881 30.489 2.392 RESID 21 (R): H 9.084 9.084 8.698 0.386 RESID 22 (I): N 124.167 124.167 127.240 -3.073 RESID 22 (I): HA 4.624 4.624 4.158 0.466 RESID 22 (I): C 175.887 175.887 175.151 0.736 RESID 22 (I): CA 59.717 59.717 59.310 0.407 RESID 22 (I): CB 38.699 38.699 36.398 2.301 RESID 22 (I): H 8.554 8.554 8.974 -0.420 RESID 23 (L): N 128.981 128.981 130.385 -1.404 RESID 23 (L): HA 4.663 4.663 4.390 0.273 RESID 23 (L): C 176.174 176.174 175.184 0.990 RESID 23 (L): CA 53.897 53.897 53.971 -0.074 RESID 23 (L): CB 43.556 43.556 41.369 2.187 RESID 23 (L): H 8.835 8.835 9.211 -0.376 RESID 24 (K): N 122.797 122.797 126.934 -4.137 RESID 24 (K): HA 4.568 4.568 4.494 0.074 RESID 24 (K): C 176.407 176.407 175.535 0.872 RESID 24 (K): CA 55.808 55.808 55.529 0.279 RESID 24 (K): CB 34.082 34.082 33.379 0.703 RESID 24 (K): H 8.566 8.566 8.823 -0.258 RESID 25 (S): N 118.453 118.453 124.131 -5.678 RESID 25 (S): HA 4.477 4.477 4.819 -0.342 RESID 25 (S): C 175.038 175.038 174.183 0.855 RESID 25 (S): CA 58.146 58.146 57.561 0.585 RESID 25 (S): CB 63.977 63.977 62.912 1.065 RESID 25 (S): H 8.668 8.668 9.197 -0.529 RESID 26 (R): N 123.008 123.008 126.254 -3.246 RESID 26 (R): HA 4.284 4.284 4.274 0.010 RESID 26 (R): C 176.640 176.640 176.901 -0.261 RESID 26 (R): CA 57.171 57.171 59.137 -1.966 RESID 26 (R): CB 30.748 30.748 30.498 0.250 RESID 26 (R): H 8.667 8.667 8.234 0.433 RESID 27 (D): N 118.281 118.281 118.187 0.094 RESID 27 (D): HA 4.598 4.598 4.432 0.166 RESID 27 (D): C 176.028 176.028 176.164 -0.136 RESID 27 (D): CA 54.657 54.657 56.015 -1.358 RESID 27 (D): CB 41.416 41.416 39.528 1.888 RESID 27 (D): H 8.246 8.246 8.486 -0.240 RESID 28 (D): N 118.646 118.646 118.522 0.124 RESID 28 (D): HA 4.563 4.563 4.594 -0.031 RESID 28 (D): C 176.165 176.165 175.283 0.882 RESID 28 (D): CA 54.822 54.822 53.878 0.944 RESID 28 (D): CB 41.150 41.150 40.461 0.690 RESID 28 (D): H 8.034 8.034 7.636 0.398 RESID 29 (N): N 117.519 117.519 119.116 -1.597 RESID 29 (N): HA 4.734 4.734 4.407 0.327 RESID 29 (N): C 175.116 175.116 174.173 0.943 RESID 29 (N): CA 53.951 53.951 53.898 0.053 RESID 29 (N): CB 38.779 38.779 37.097 1.682 RESID 29 (N): H 8.473 8.473 7.838 0.635 RESID 30 (S): N 114.910 114.910 114.560 0.350 RESID 30 (S): HA 4.493 4.493 4.061 0.432 RESID 30 (S): C 174.235 174.235 173.805 0.430 RESID 30 (S): CA 58.669 58.669 59.667 -0.999 RESID 30 (S): CB 64.403 64.403 62.698 1.705 RESID 30 (S): H 8.206 8.206 8.259 -0.053 RESID 31 (V): N 121.640 121.640 124.412 -2.772 RESID 31 (V): HA 4.090 4.090 4.278 -0.188 RESID 31 (V): C 175.873 175.873 174.377 1.496 RESID 31 (V): CA 62.939 62.939 61.082 1.857 RESID 31 (V): CB 32.878 32.878 33.634 -0.756 RESID 31 (V): H 8.242 8.242 8.686 -0.444 RESID 32 (E): N 125.144 125.144 127.795 -2.651 RESID 32 (E): HA 4.417 4.417 5.173 -0.756 RESID 32 (E): C 175.532 175.532 175.389 0.143 RESID 32 (E): CA 56.886 56.886 55.002 1.884 RESID 32 (E): CB 31.059 31.059 30.872 0.187 RESID 32 (E): H 8.679 8.679 8.599 0.080 RESID 33 (K): N 120.222 120.222 125.054 -4.832 RESID 33 (K): HA 4.574 4.574 4.505 0.069 RESID 33 (K): C 174.194 174.194 174.858 -0.664 RESID 33 (K): CA 55.324 55.324 54.288 1.036 RESID 33 (K): CB 35.258 35.258 34.611 0.647 RESID 33 (K): H 8.229 8.229 8.747 -0.518 RESID 34 (Y): N 121.014 121.014 120.524 0.490 RESID 34 (Y): HA 4.910 4.910 4.882 0.028 RESID 34 (Y): C 175.667 175.667 176.646 -0.979 RESID 34 (Y): CA 56.984 56.984 57.363 -0.379 RESID 34 (Y): CB 40.036 40.036 39.744 0.292 RESID 34 (Y): H 8.552 8.552 8.447 0.105 RESID 35 (V): N 124.624 124.624 121.531 3.093 RESID 35 (V): HA 4.301 4.301 3.962 0.339 RESID 35 (V): C 175.490 175.490 177.005 -1.515 RESID 35 (V): CA 61.869 61.869 62.245 -0.376 RESID 35 (V): CB 33.510 33.510 33.279 0.231 RESID 35 (V): H 9.337 9.337 8.347 0.990 RESID 36 (L): N 127.814 127.814 124.997 2.817 RESID 36 (L): HA 4.326 4.326 4.397 -0.071 RESID 36 (L): C 177.355 177.355 177.063 0.292 RESID 36 (L): CA 56.612 56.612 55.787 0.825 RESID 36 (L): CB 41.899 41.899 40.120 1.779 RESID 36 (L): H 8.845 8.845 8.578 0.267 RESID 37 (T): N 112.016 112.016 113.156 -1.140 RESID 37 (T): HA 4.904 4.904 4.274 0.630 RESID 37 (T): C 173.228 173.228 174.652 -1.424 RESID 37 (T): CA 61.023 61.023 61.680 -0.657 RESID 37 (T): CB 70.829 70.829 69.814 1.015 RESID 37 (T): H 7.374 7.374 7.608 -0.234 RESID 38 (S): N 111.049 111.049 120.406 -9.357 RESID 38 (S): HA 4.635 4.635 4.660 -0.025 RESID 38 (S): C 174.606 174.606 173.786 0.820 RESID 38 (S): CA 57.957 57.957 56.961 0.996 RESID 38 (S): CB 63.849 63.849 64.118 -0.269 RESID 38 (S): H 8.387 8.387 8.366 0.021 RESID 39 (H): N 122.230 122.230 122.454 -0.224 RESID 39 (H): HA 4.768 4.768 4.431 0.337 RESID 39 (H): C 173.143 173.143 174.774 -1.631 RESID 39 (H): CA 56.328 56.328 56.822 -0.494 RESID 39 (H): CB 29.938 29.938 30.486 -0.548 RESID 39 (H): H 8.424 8.424 7.540 0.884 RESID 40 (V): N 126.582 126.582 121.015 5.567 RESID 40 (V): HA 4.915 4.915 4.966 -0.051 RESID 40 (V): C 175.763 175.763 175.519 0.244 RESID 40 (V): CA 60.612 60.612 60.162 0.450 RESID 40 (V): CB 34.085 34.085 34.156 -0.071 RESID 40 (V): H 8.364 8.364 8.452 -0.088 RESID 41 (S): N 121.067 121.067 119.416 1.651 RESID 41 (S): HA 4.947 4.947 4.929 0.018 RESID 41 (S): C 174.505 174.505 173.609 0.896 RESID 41 (S): CA 57.001 57.001 57.269 -0.268 RESID 41 (S): CB 65.504 65.504 65.919 -0.415 RESID 41 (S): H 9.297 9.297 9.094 0.203 RESID 42 (K): N 123.812 123.812 122.723 1.089 RESID 42 (K): HA 4.905 4.905 4.316 0.589 RESID 42 (K): C 175.037 175.037 175.345 -0.308 RESID 42 (K): CA 56.600 56.600 56.332 0.268 RESID 42 (K): CB 32.827 32.827 32.780 0.047 RESID 42 (K): H 8.962 8.962 8.556 0.406 RESID 43 (N): N 115.779 115.779 118.031 -2.252 RESID 43 (N): HA 4.906 4.906 4.729 0.177 RESID 43 (N): C 173.479 173.479 174.457 -0.978 RESID 43 (N): CA 51.840 51.840 52.853 -1.013 RESID 43 (N): CB 40.763 40.763 39.806 0.957 RESID 43 (N): H 8.053 8.053 8.038 0.015 RESID 44 (R): N 124.471 124.471 121.998 2.473 RESID 44 (R): HA 3.217 3.217 4.331 -1.114 RESID 44 (R): C 173.869 173.869 173.896 -0.027 RESID 44 (R): CA 54.034 54.034 53.368 0.666 RESID 44 (R): CB 29.917 29.917 30.493 -0.576 RESID 44 (R): H 8.565 8.565 8.355 0.210 RESID 45 (P): HA 4.123 4.123 4.250 -0.127 RESID 45 (P): C 176.434 176.434 175.618 0.816 RESID 45 (P): CA 62.292 62.292 62.289 0.003 RESID 45 (P): CB 32.110 32.110 32.163 -0.054 RESID 46 (K): N 122.529 122.529 121.589 0.940 RESID 46 (K): HA 4.110 4.110 4.345 -0.235 RESID 46 (K): C 176.931 176.931 176.683 0.248 RESID 46 (K): CA 57.000 57.000 56.028 0.972 RESID 46 (K): CB 33.095 33.095 32.998 0.097 RESID 46 (K): H 8.470 8.470 8.539 -0.069 RESID 47 (N): N 117.122 117.122 117.029 0.093 RESID 47 (N): HA 4.589 4.589 4.671 -0.082 RESID 47 (N): C 174.011 174.011 174.695 -0.684 RESID 47 (N): CA 53.493 53.493 53.081 0.412 RESID 47 (N): CB 37.868 37.868 38.996 -1.128 RESID 47 (N): H 8.745 8.745 7.930 0.815 RESID 48 (A): N 119.908 119.908 121.692 -1.784 RESID 48 (A): HA 4.609 4.609 4.509 0.100 RESID 48 (A): C 176.506 176.506 176.083 0.423 RESID 48 (A): CA 51.136 51.136 50.930 0.206 RESID 48 (A): CB 22.389 22.389 21.634 0.755 RESID 48 (A): H 7.394 7.394 7.255 0.139 RESID 49 (I): N 123.192 123.192 121.210 1.982 RESID 49 (I): HA 4.140 4.140 4.335 -0.195 RESID 49 (I): C 174.731 174.731 175.466 -0.735 RESID 49 (I): CA 61.597 61.597 60.393 1.204 RESID 49 (I): CB 38.166 38.166 37.902 0.264 RESID 49 (I): H 8.878 8.878 8.731 0.147 RESID 50 (V): N 127.552 127.552 123.027 4.525 RESID 50 (V): HA 5.289 5.289 5.563 -0.274 RESID 50 (V): C 176.411 176.411 175.287 1.124 RESID 50 (V): CA 60.499 60.499 60.107 0.392 RESID 50 (V): CB 33.890 33.890 33.870 0.020 RESID 50 (V): H 8.371 8.371 8.238 0.133 RESID 51 (I): N 126.906 126.906 127.382 -0.476 RESID 51 (I): HA 4.691 4.691 4.462 0.229 RESID 51 (I): C 175.322 175.322 175.246 0.076 RESID 51 (I): CA 59.439 59.439 60.209 -0.770 RESID 51 (I): CB 41.189 41.189 40.905 0.284 RESID 51 (I): H 9.314 9.314 9.199 0.115 RESID 52 (K): N 123.523 123.523 127.483 -3.960 RESID 52 (K): HA 4.686 4.686 4.575 0.111 RESID 52 (K): C 178.237 178.237 177.948 0.289 RESID 52 (K): CA 56.120 56.120 56.238 -0.118 RESID 52 (K): CB 33.392 33.392 33.629 -0.237 RESID 52 (K): H 8.737 8.737 8.785 -0.048 RESID 53 (M): N 119.701 119.701 123.140 -3.439 RESID 53 (M): HA 3.908 3.908 4.022 -0.114 RESID 53 (M): C 177.401 177.401 178.130 -0.729 RESID 53 (M): CA 58.725 58.725 60.234 -1.509 RESID 53 (M): CB 33.383 33.383 32.378 1.005 RESID 53 (M): H 8.799 8.799 8.596 0.203 RESID 54 (D): N 113.357 113.357 115.784 -2.427 RESID 54 (D): HA 4.288 4.288 4.353 -0.065 RESID 54 (D): C 176.649 176.649 177.011 -0.362 RESID 54 (D): CA 56.682 56.682 56.014 0.668 RESID 54 (D): CB 40.670 40.670 40.710 -0.040 RESID 54 (D): H 8.262 8.262 8.502 -0.240 RESID 55 (N): N 114.935 114.935 116.632 -1.697 RESID 55 (N): HA 5.001 5.001 4.666 0.335 RESID 55 (N): C 175.032 175.032 175.733 -0.701 RESID 55 (N): CA 52.897 52.897 54.075 -1.178 RESID 55 (N): CB 39.184 39.184 39.480 -0.296 RESID 55 (N): H 7.971 7.971 7.817 0.154 RESID 56 (L): N 120.385 120.385 122.626 -2.241 RESID 56 (L): HA 4.488 4.488 4.491 -0.003 RESID 56 (L): C 174.131 174.131 174.710 -0.579 RESID 56 (L): CA 52.912 52.912 51.829 1.083 RESID 56 (L): CB 41.958 41.958 40.813 1.145 RESID 56 (L): H 7.331 7.331 7.562 -0.231 RESID 57 (P): HA 4.617 4.617 4.495 0.122 RESID 57 (P): C 178.627 178.627 177.730 0.897 RESID 57 (P): CA 62.751 62.751 62.576 0.175 RESID 57 (P): CB 32.718 32.718 32.417 0.301 RESID 58 (I): N 125.295 125.295 119.051 6.244 RESID 58 (I): HA 3.783 3.783 3.778 0.005 RESID 58 (I): C 176.776 176.776 177.677 -0.901 RESID 58 (I): CA 64.583 64.583 63.984 0.598 RESID 58 (I): CB 37.959 37.959 37.445 0.514 RESID 58 (I): H 8.882 8.882 8.378 0.504 RESID 59 (E): N 118.869 118.869 120.090 -1.221 RESID 59 (E): HA 4.254 4.254 4.037 0.217 RESID 59 (E): C 179.370 179.370 178.977 0.393 RESID 59 (E): CA 59.757 59.757 59.584 0.173 RESID 59 (E): CB 29.053 29.053 29.038 0.015 RESID 59 (E): H 9.348 9.348 8.680 0.668 RESID 60 (V): N 118.990 118.990 119.754 -0.764 RESID 60 (V): HA 3.772 3.772 3.562 0.210 RESID 60 (V): C 177.451 177.451 177.791 -0.340 RESID 60 (V): CA 65.331 65.331 66.233 -0.902 RESID 60 (V): CB 31.869 31.869 31.567 0.302 RESID 60 (V): H 7.290 7.290 7.495 -0.205 RESID 61 (K): N 120.824 120.824 119.255 1.569 RESID 61 (K): HA 3.782 3.782 3.909 -0.127 RESID 61 (K): C 179.444 179.444 178.803 0.641 RESID 61 (K): CA 61.060 61.060 59.767 1.293 RESID 61 (K): CB 32.196 32.196 31.904 0.292 RESID 61 (K): H 8.043 8.043 7.758 0.285 RESID 62 (D): N 119.231 119.231 120.542 -1.311 RESID 62 (D): HA 4.427 4.427 4.348 0.079 RESID 62 (D): C 178.420 178.420 177.965 0.455 RESID 62 (D): CA 57.851 57.851 57.519 0.332 RESID 62 (D): CB 40.780 40.780 40.733 0.047 RESID 62 (D): H 8.766 8.766 8.228 0.538 RESID 63 (K): N 119.623 119.623 119.468 0.155 RESID 63 (K): HA 4.025 4.025 4.028 -0.003 RESID 63 (K): C 178.866 178.866 179.256 -0.390 RESID 63 (K): CA 59.667 59.667 59.436 0.231 RESID 63 (K): CB 32.929 32.929 32.485 0.444 RESID 63 (K): H 7.391 7.391 7.549 -0.158 RESID 64 (L): N 118.806 118.806 119.820 -1.014 RESID 64 (L): HA 4.216 4.216 3.747 0.469 RESID 64 (L): C 178.793 178.793 178.551 0.242 RESID 64 (L): CA 58.011 58.011 57.851 0.160 RESID 64 (L): CB 42.251 42.251 41.301 0.950 RESID 64 (L): H 8.357 8.357 7.930 0.427 RESID 65 (T): N 115.102 115.102 114.805 0.297 RESID 65 (T): HA 3.920 3.920 3.778 0.142 RESID 65 (T): C 176.410 176.410 176.670 -0.260 RESID 65 (T): CA 66.705 66.705 66.781 -0.076 RESID 65 (T): CB 68.876 68.876 68.319 0.558 RESID 65 (T): H 8.343 8.343 8.311 0.032 RESID 66 (R): N 119.405 119.405 119.728 -0.323 RESID 66 (R): HA 4.067 4.067 4.145 -0.078 RESID 66 (R): C 177.988 177.988 178.075 -0.087 RESID 66 (R): CA 58.961 58.961 58.710 0.251 RESID 66 (R): CB 30.302 30.302 30.217 0.085 RESID 66 (R): H 7.832 7.832 7.882 -0.050 RESID 67 (F): N 117.304 117.304 120.168 -2.864 RESID 67 (F): HA 4.323 4.323 4.309 0.014 RESID 67 (F): C 177.141 177.141 176.228 0.913 RESID 67 (F): CA 59.989 59.989 60.898 -0.909 RESID 67 (F): CB 39.269 39.269 40.099 -0.830 RESID 67 (F): H 8.190 8.190 8.017 0.173 RESID 68 (F): N 114.297 114.297 111.722 2.575 RESID 68 (F): HA 4.696 4.696 4.834 -0.138 RESID 68 (F): C 175.969 175.969 174.782 1.187 RESID 68 (F): CA 59.112 59.112 57.041 2.071 RESID 68 (F): CB 40.100 40.100 39.389 0.711 RESID 68 (F): H 8.087 8.087 7.637 0.450 RESID 69 (L): N 119.594 119.594 122.580 -2.986 RESID 69 (L): HA 4.476 4.476 4.752 -0.276 RESID 69 (L): C 177.425 177.425 178.069 -0.644 RESID 69 (L): CA 55.805 55.805 55.835 -0.030 RESID 69 (L): CB 41.399 41.399 43.689 -2.290 RESID 69 (L): H 7.823 7.823 7.341 0.482 RESID 70 (L): N 119.723 119.723 116.835 2.888 RESID 70 (L): HA 4.341 4.341 3.797 0.544 RESID 70 (L): C 177.443 177.443 176.824 0.619 RESID 70 (L): CA 55.288 55.288 57.062 -1.774 RESID 70 (L): CB 42.205 42.205 41.598 0.607 RESID 70 (L): H 7.905 7.905 8.546 -0.641 RESID 71 (E): N 120.533 120.533 119.665 0.868 RESID 71 (E): HA 4.200 4.200 4.557 -0.357 RESID 71 (E): C 176.250 176.250 174.916 1.334 RESID 71 (E): CA 56.609 56.609 56.263 0.346 RESID 71 (E): CB 30.475 30.475 30.292 0.183 RESID 71 (E): H 8.244 8.244 8.170 0.074 RESID 72 (H): N 119.783 119.783 123.488 -3.705 RESID 72 (H): HA 4.623 4.623 4.711 -0.088 RESID 72 (H): C 174.645 174.645 174.075 0.570 RESID 72 (H): CA 55.737 55.737 56.459 -0.722 RESID 72 (H): CB 29.901 29.901 31.137 -1.236 RESID 72 (H): H 8.403 8.403 8.560 -0.157 RESID 73 (H): N 120.199 120.199 117.541 2.658 RESID 73 (H): HA 4.625 4.625 4.502 0.123 RESID 73 (H): C 174.552 174.552 173.651 0.901 RESID 73 (H): CA 55.754 55.754 56.812 -1.058 RESID 73 (H): CB 29.976 29.976 32.873 -2.897 RESID 73 (H): H 8.539 8.539 7.889 0.650 RESID 74 (H): N 120.457 120.457 121.474 -1.017 RESID 74 (H): HA 4.655 4.655 4.145 0.510 RESID 74 (H): C 174.638 174.638 173.520 1.118 RESID 74 (H): CA 55.771 55.771 57.120 -1.349 RESID 74 (H): CB 29.916 29.916 30.486 -0.570 RESID 74 (H): H 8.681 8.681 7.936 0.745 RESID 75 (H): N 120.782 120.782 122.234 -1.452 RESID 75 (H): HA 4.671 4.671 4.669 0.002 RESID 75 (H): C 174.525 174.525 174.702 -0.177 RESID 75 (H): CA 55.758 55.758 55.608 0.150 RESID 75 (H): CB 29.934 29.934 31.301 -1.367 RESID 75 (H): H 8.755 8.755 7.834 0.921 RESID 76 (H): N 120.737 120.737 118.230 2.507 RESID 76 (H): HA 4.666 4.666 4.696 -0.030 RESID 76 (H): C 173.873 173.873 174.455 -0.582 RESID 76 (H): CA 55.921 55.921 56.466 -0.545 RESID 76 (H): CB 29.848 29.848 29.781 0.067 RESID 76 (H): H 8.693 8.693 8.802 -0.109 N HA C CA CB H RESID 3 (K): 1.499 0.231 -0.536 -0.442 1.161 0.602 RESID 4 (H): -3.865 0.145 0.305 -1.276 -0.467 0.323 RESID 5 (G): 3.770 ----- -0.268 0.898 ----- 0.562 RESID 6 (K): -5.327 -0.114 -0.340 1.162 -0.919 0.417 RESID 7 (Y): -3.738 0.543 -0.230 -1.187 2.829 -0.363 RESID 8 (V): -3.276 0.181 -0.456 0.326 0.394 -0.016 RESID 9 (Y): 1.592 -0.136 -0.842 0.602 -0.996 0.168 RESID 10 (I): -0.488 0.202 -0.248 0.328 0.728 0.952 RESID 11 (D): -1.728 -0.096 -0.680 -0.509 1.458 -0.173 RESID 12 (L): 3.635 0.193 -1.518 -0.267 -1.481 -0.108 RESID 13 (N): -0.456 0.124 -0.108 -0.176 -0.029 1.218 RESID 14 (N): -1.978 0.025 0.478 -1.087 0.492 -0.404 RESID 15 (G): 4.631 ----- -0.540 0.287 ----- 0.461 RESID 16 (K): -1.617 0.205 1.388 -0.184 -0.005 0.309 RESID 17 (Y): -0.052 0.707 0.959 -0.795 -0.949 -0.469 RESID 18 (V): 0.251 0.433 -0.174 -0.328 0.921 0.319 RESID 19 (K): 0.634 -0.159 0.454 1.363 0.244 -0.057 RESID 20 (V): 2.326 0.507 -0.120 0.839 0.109 0.334 RESID 21 (R): -3.476 0.146 -0.507 -0.192 2.392 0.386 RESID 22 (I): -3.073 0.466 0.736 0.407 2.301 -0.420 RESID 23 (L): -1.404 0.273 0.990 -0.074 2.187 -0.376 RESID 24 (K): -4.137 0.074 0.872 0.279 0.703 -0.258 RESID 25 (S): -5.678 -0.342 0.855 0.585 1.065 -0.529 RESID 26 (R): -3.246 0.010 -0.261 -1.966 0.250 0.433 RESID 27 (D): 0.094 0.166 -0.136 -1.358 1.888 -0.240 RESID 28 (D): 0.124 -0.031 0.882 0.944 0.690 0.398 RESID 29 (N): -1.597 0.327 0.943 0.053 1.682 0.635 RESID 30 (S): 0.350 0.432 0.430 -0.999 1.705 -0.053 RESID 31 (V): -2.772 -0.188 1.496 1.857 -0.756 -0.444 RESID 32 (E): -2.651 -0.756 0.143 1.884 0.187 0.080 RESID 33 (K): -4.832 0.069 -0.664 1.036 0.647 -0.518 RESID 34 (Y): 0.490 0.028 -0.979 -0.379 0.292 0.105 RESID 35 (V): 3.093 0.339 -1.515 -0.376 0.231 0.990 RESID 36 (L): 2.817 -0.071 0.292 0.825 1.779 0.267 RESID 37 (T): -1.140 0.630 -1.424 -0.657 1.015 -0.234 RESID 38 (S): -9.357 -0.025 0.820 0.996 -0.269 0.021 RESID 39 (H): -0.224 0.337 -1.631 -0.494 -0.548 0.884 RESID 40 (V): 5.567 -0.051 0.244 0.450 -0.071 -0.088 RESID 41 (S): 1.651 0.018 0.896 -0.268 -0.415 0.203 RESID 42 (K): 1.089 0.589 -0.308 0.268 0.047 0.406 RESID 43 (N): -2.252 0.177 -0.978 -1.013 0.957 0.015 RESID 44 (R): 2.473 -1.114 -0.027 0.666 -0.576 0.210 RESID 45 (P): ----- -0.127 0.816 0.003 -0.054 ----- RESID 46 (K): 0.940 -0.235 0.248 0.972 0.097 -0.069 RESID 47 (N): 0.093 -0.082 -0.684 0.412 -1.128 0.815 RESID 48 (A): -1.784 0.100 0.423 0.206 0.755 0.139 RESID 49 (I): 1.982 -0.195 -0.735 1.204 0.264 0.147 RESID 50 (V): 4.525 -0.274 1.124 0.392 0.020 0.133 RESID 51 (I): -0.476 0.229 0.076 -0.770 0.284 0.115 RESID 52 (K): -3.960 0.111 0.289 -0.118 -0.237 -0.048 RESID 53 (M): -3.439 -0.114 -0.729 -1.509 1.005 0.203 RESID 54 (D): -2.427 -0.065 -0.362 0.668 -0.040 -0.240 RESID 55 (N): -1.697 0.335 -0.701 -1.178 -0.296 0.154 RESID 56 (L): -2.241 -0.003 -0.579 1.083 1.145 -0.231 RESID 57 (P): ----- 0.122 0.897 0.175 0.301 ----- RESID 58 (I): 6.244 0.005 -0.901 0.598 0.514 0.504 RESID 59 (E): -1.221 0.217 0.393 0.173 0.015 0.668 RESID 60 (V): -0.764 0.210 -0.340 -0.902 0.302 -0.205 RESID 61 (K): 1.569 -0.127 0.641 1.293 0.292 0.285 RESID 62 (D): -1.311 0.079 0.455 0.332 0.047 0.538 RESID 63 (K): 0.155 -0.003 -0.390 0.231 0.444 -0.158 RESID 64 (L): -1.014 0.469 0.242 0.160 0.950 0.427 RESID 65 (T): 0.297 0.142 -0.260 -0.076 0.558 0.032 RESID 66 (R): -0.323 -0.078 -0.087 0.251 0.085 -0.050 RESID 67 (F): -2.864 0.014 0.913 -0.909 -0.830 0.173 RESID 68 (F): 2.575 -0.138 1.187 2.071 0.711 0.450 RESID 69 (L): -2.986 -0.276 -0.644 -0.030 -2.290 0.482 RESID 70 (L): 2.888 0.544 0.619 -1.774 0.607 -0.641 RESID 71 (E): 0.868 -0.357 1.334 0.346 0.183 0.074 RESID 72 (H): -3.705 -0.088 0.570 -0.722 -1.236 -0.157 RESID 73 (H): 2.658 0.123 0.901 -1.058 -2.897 0.650 RESID 74 (H): -1.017 0.510 1.118 -1.349 -0.570 0.745 RESID 75 (H): -1.452 0.002 -0.177 0.150 -1.367 0.921 RESID 76 (H): 2.507 -0.030 -0.582 -0.545 0.067 -0.109 DATA CS_STAT_INFO N RMS: 2.872 ppm Count: 72 Average Difference: 0.523 +/- 2.844 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 77 Average Difference: -0.076 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 0.746 ppm Count: 75 Average Difference: -0.055 +/- 0.749 ppm DATA CS_STAT_INFO CA RMS: 0.870 ppm Count: 75 Average Difference: -0.010 +/- 0.876 ppm DATA CS_STAT_INFO CB RMS: 1.055 ppm Count: 73 Average Difference: -0.278 +/- 1.025 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 72 Average Difference: -0.162 +/- 0.408 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.435 4.435 4.904 -0.469 RESID 2 (L): C 176.773 176.773 176.518 0.255 RESID 2 (L): CA 55.299 55.299 53.622 1.677 RESID 2 (L): CB 42.529 42.529 43.076 -0.547 RESID 3 (K): N 123.220 123.220 120.279 2.941 RESID 3 (K): HA 4.325 4.325 4.342 -0.017 RESID 3 (K): C 176.224 176.224 176.151 0.073 RESID 3 (K): CA 56.344 56.344 57.276 -0.932 RESID 3 (K): CB 33.335 33.335 31.790 1.545 RESID 3 (K): H 8.520 8.520 8.699 -0.179 RESID 4 (H): N 119.727 119.727 119.439 0.288 RESID 4 (H): HA 4.721 4.721 4.625 0.096 RESID 4 (H): C 175.318 175.318 173.825 1.493 RESID 4 (H): CA 55.941 55.941 55.831 0.110 RESID 4 (H): CB 30.636 30.636 30.680 -0.044 RESID 4 (H): H 8.486 8.486 8.381 0.105 RESID 5 (G): N 110.318 110.318 108.621 1.697 RESID 5 (G): C 172.966 172.966 171.744 1.222 RESID 5 (G): CA 45.146 45.146 44.474 0.672 RESID 5 (G): H 8.602 8.602 7.235 1.367 RESID 6 (K): N 120.808 120.808 119.114 1.694 RESID 6 (K): HA 4.438 4.438 4.607 -0.169 RESID 6 (K): C 175.168 175.168 174.246 0.922 RESID 6 (K): CA 56.179 56.179 54.560 1.619 RESID 6 (K): CB 34.277 34.277 36.343 -2.066 RESID 6 (K): H 8.275 8.275 7.848 0.427 RESID 7 (Y): N 118.666 118.666 119.790 -1.124 RESID 7 (Y): HA 5.513 5.513 5.235 0.278 RESID 7 (Y): C 176.004 176.004 175.871 0.133 RESID 7 (Y): CA 56.971 56.971 57.360 -0.389 RESID 7 (Y): CB 41.032 41.032 39.403 1.629 RESID 7 (Y): H 8.351 8.351 8.541 -0.190 RESID 8 (V): N 115.920 115.920 117.926 -2.006 RESID 8 (V): HA 4.860 4.860 4.780 0.080 RESID 8 (V): C 173.220 173.220 173.483 -0.263 RESID 8 (V): CA 59.694 59.694 58.978 0.716 RESID 8 (V): CB 35.246 35.246 35.320 -0.074 RESID 8 (V): H 9.057 9.057 8.843 0.214 RESID 9 (Y): N 118.786 118.786 116.778 2.008 RESID 9 (Y): HA 5.515 5.515 5.700 -0.185 RESID 9 (Y): C 175.072 175.072 175.995 -0.923 RESID 9 (Y): CA 56.576 56.576 55.844 0.732 RESID 9 (Y): CB 41.532 41.532 42.271 -0.739 RESID 9 (Y): H 9.117 9.117 8.505 0.612 RESID 10 (I): N 121.376 121.376 121.698 -0.322 RESID 10 (I): HA 4.887 4.887 4.626 0.261 RESID 10 (I): C 176.044 176.044 176.296 -0.252 RESID 10 (I): CA 58.948 58.948 58.630 0.318 RESID 10 (I): CB 38.537 38.537 37.939 0.598 RESID 10 (I): H 9.514 9.514 8.901 0.613 RESID 11 (D): N 126.501 126.501 128.513 -2.012 RESID 11 (D): HA 4.390 4.390 4.370 0.020 RESID 11 (D): C 175.850 175.850 176.298 -0.448 RESID 11 (D): CA 53.377 53.377 54.203 -0.826 RESID 11 (D): CB 41.808 41.808 40.086 1.722 RESID 11 (D): H 8.676 8.676 8.850 -0.174 RESID 12 (L): N 127.505 127.505 124.440 3.065 RESID 12 (L): HA 4.319 4.319 4.105 0.214 RESID 12 (L): C 176.132 176.132 177.871 -1.739 RESID 12 (L): CA 55.439 55.439 55.678 -0.239 RESID 12 (L): CB 40.312 40.312 42.222 -1.910 RESID 12 (L): H 7.692 7.692 7.618 0.074 RESID 13 (N): N 114.351 114.351 114.738 -0.387 RESID 13 (N): HA 4.391 4.391 4.239 0.152 RESID 13 (N): C 174.440 174.440 175.100 -0.660 RESID 13 (N): CA 54.482 54.482 55.353 -0.871 RESID 13 (N): CB 37.861 37.861 36.865 0.996 RESID 13 (N): H 9.187 9.187 8.028 1.159 RESID 14 (N): N 115.057 115.057 117.484 -2.427 RESID 14 (N): HA 4.779 4.779 4.714 0.065 RESID 14 (N): C 176.213 176.213 175.445 0.768 RESID 14 (N): CA 52.149 52.149 53.555 -1.406 RESID 14 (N): CB 38.727 38.727 38.154 0.573 RESID 14 (N): H 7.737 7.737 7.810 -0.073 RESID 15 (G): N 110.453 110.453 105.382 5.071 RESID 15 (G): C 172.968 172.968 173.026 -0.058 RESID 15 (G): CA 45.136 45.136 45.034 0.102 RESID 15 (G): H 8.744 8.744 8.254 0.490 RESID 16 (K): N 116.557 116.557 117.375 -0.818 RESID 16 (K): HA 4.992 4.992 5.317 -0.325 RESID 16 (K): C 175.214 175.214 174.154 1.060 RESID 16 (K): CA 54.653 54.653 54.775 -0.122 RESID 16 (K): CB 35.359 35.359 35.591 -0.232 RESID 16 (K): H 7.559 7.559 7.380 0.179 RESID 17 (Y): N 117.020 117.020 118.928 -1.908 RESID 17 (Y): HA 5.551 5.551 4.782 0.769 RESID 17 (Y): C 175.491 175.491 174.191 1.300 RESID 17 (Y): CA 56.255 56.255 56.861 -0.606 RESID 17 (Y): CB 42.270 42.270 42.746 -0.476 RESID 17 (Y): H 8.577 8.577 8.915 -0.338 RESID 18 (V): N 121.032 121.032 121.193 -0.161 RESID 18 (V): HA 5.027 5.027 4.569 0.458 RESID 18 (V): C 174.046 174.046 174.641 -0.595 RESID 18 (V): CA 59.711 59.711 60.239 -0.528 RESID 18 (V): CB 35.076 35.076 34.071 1.005 RESID 18 (V): H 8.829 8.829 8.434 0.395 RESID 19 (K): N 130.251 130.251 130.085 0.166 RESID 19 (K): HA 4.055 4.055 4.518 -0.463 RESID 19 (K): C 175.628 175.628 175.415 0.213 RESID 19 (K): CA 56.975 56.975 56.169 0.806 RESID 19 (K): CB 33.380 33.380 32.763 0.617 RESID 19 (K): H 8.388 8.388 8.675 -0.287 RESID 20 (V): N 127.530 127.530 126.062 1.468 RESID 20 (V): HA 4.946 4.946 4.387 0.559 RESID 20 (V): C 173.581 173.581 173.844 -0.263 RESID 20 (V): CA 60.483 60.483 59.758 0.726 RESID 20 (V): CB 35.665 35.665 35.793 -0.128 RESID 20 (V): H 9.428 9.428 9.040 0.388 RESID 21 (R): N 125.804 125.804 129.335 -3.531 RESID 21 (R): HA 4.716 4.716 4.563 0.153 RESID 21 (R): C 174.905 174.905 175.184 -0.279 RESID 21 (R): CA 54.864 54.864 54.782 0.082 RESID 21 (R): CB 32.881 32.881 30.489 2.392 RESID 21 (R): H 9.084 9.084 8.611 0.473 RESID 22 (I): N 124.167 124.167 127.128 -2.961 RESID 22 (I): HA 4.624 4.624 4.063 0.561 RESID 22 (I): C 175.887 175.887 174.745 1.142 RESID 22 (I): CA 59.717 59.717 58.978 0.739 RESID 22 (I): CB 38.699 38.699 36.455 2.244 RESID 22 (I): H 8.554 8.554 8.850 -0.296 RESID 23 (L): N 128.981 128.981 129.461 -0.480 RESID 23 (L): HA 4.663 4.663 4.763 -0.100 RESID 23 (L): C 176.174 176.174 176.009 0.165 RESID 23 (L): CA 53.897 53.897 53.822 0.075 RESID 23 (L): CB 43.556 43.556 41.317 2.239 RESID 23 (L): H 8.835 8.835 8.971 -0.136 RESID 24 (K): N 122.797 122.797 126.832 -4.035 RESID 24 (K): HA 4.568 4.568 4.847 -0.279 RESID 24 (K): C 176.407 176.407 175.831 0.576 RESID 24 (K): CA 55.808 55.808 55.074 0.734 RESID 24 (K): CB 34.082 34.082 33.983 0.099 RESID 24 (K): H 8.566 8.566 7.802 0.764 RESID 25 (S): N 118.453 118.453 124.264 -5.811 RESID 25 (S): HA 4.477 4.477 4.746 -0.269 RESID 25 (S): C 175.038 175.038 174.329 0.709 RESID 25 (S): CA 58.146 58.146 57.208 0.938 RESID 25 (S): CB 63.977 63.977 63.254 0.723 RESID 25 (S): H 8.668 8.668 9.056 -0.388 RESID 26 (R): N 123.008 123.008 125.809 -2.801 RESID 26 (R): HA 4.284 4.284 4.509 -0.225 RESID 26 (R): C 176.640 176.640 177.487 -0.847 RESID 26 (R): CA 57.171 57.171 58.269 -1.098 RESID 26 (R): CB 30.748 30.748 30.555 0.193 RESID 26 (R): H 8.667 8.667 8.306 0.361 RESID 27 (D): N 118.281 118.281 119.713 -1.432 RESID 27 (D): HA 4.598 4.598 4.376 0.222 RESID 27 (D): C 176.028 176.028 177.098 -1.070 RESID 27 (D): CA 54.657 54.657 56.643 -1.986 RESID 27 (D): CB 41.416 41.416 40.631 0.785 RESID 27 (D): H 8.246 8.246 8.399 -0.153 RESID 28 (D): N 118.646 118.646 117.728 0.918 RESID 28 (D): HA 4.563 4.563 4.529 0.034 RESID 28 (D): C 176.165 176.165 176.521 -0.356 RESID 28 (D): CA 54.822 54.822 55.729 -0.907 RESID 28 (D): CB 41.150 41.150 41.420 -0.270 RESID 28 (D): H 8.034 8.034 8.346 -0.312 RESID 29 (N): N 117.519 117.519 113.805 3.714 RESID 29 (N): HA 4.734 4.734 4.807 -0.073 RESID 29 (N): C 175.116 175.116 174.377 0.739 RESID 29 (N): CA 53.951 53.951 54.061 -0.110 RESID 29 (N): CB 38.779 38.779 39.410 -0.631 RESID 29 (N): H 8.473 8.473 7.870 0.603 RESID 30 (S): N 114.910 114.910 117.299 -2.389 RESID 30 (S): HA 4.493 4.493 4.730 -0.237 RESID 30 (S): C 174.235 174.235 173.010 1.225 RESID 30 (S): CA 58.669 58.669 58.735 -0.066 RESID 30 (S): CB 64.403 64.403 63.995 0.408 RESID 30 (S): H 8.206 8.206 8.276 -0.070 RESID 31 (V): N 121.640 121.640 125.480 -3.840 RESID 31 (V): HA 4.090 4.090 4.167 -0.077 RESID 31 (V): C 175.873 175.873 174.438 1.435 RESID 31 (V): CA 62.939 62.939 61.876 1.063 RESID 31 (V): CB 32.878 32.878 32.843 0.035 RESID 31 (V): H 8.242 8.242 7.951 0.291 RESID 32 (E): N 125.144 125.144 128.359 -3.215 RESID 32 (E): HA 4.417 4.417 5.268 -0.851 RESID 32 (E): C 175.532 175.532 175.438 0.094 RESID 32 (E): CA 56.886 56.886 54.596 2.289 RESID 32 (E): CB 31.059 31.059 30.953 0.106 RESID 32 (E): H 8.679 8.679 8.668 0.011 RESID 33 (K): N 120.222 120.222 125.282 -5.060 RESID 33 (K): HA 4.574 4.574 4.612 -0.038 RESID 33 (K): C 174.194 174.194 175.072 -0.878 RESID 33 (K): CA 55.324 55.324 53.894 1.430 RESID 33 (K): CB 35.258 35.258 33.943 1.315 RESID 33 (K): H 8.229 8.229 8.561 -0.332 RESID 34 (Y): N 121.014 121.014 122.745 -1.731 RESID 34 (Y): HA 4.910 4.910 4.491 0.419 RESID 34 (Y): C 175.667 175.667 176.677 -1.010 RESID 34 (Y): CA 56.984 56.984 58.285 -1.301 RESID 34 (Y): CB 40.036 40.036 39.177 0.859 RESID 34 (Y): H 8.552 8.552 8.631 -0.079 RESID 35 (V): N 124.624 124.624 122.388 2.236 RESID 35 (V): HA 4.301 4.301 3.982 0.319 RESID 35 (V): C 175.490 175.490 176.605 -1.115 RESID 35 (V): CA 61.869 61.869 62.742 -0.873 RESID 35 (V): CB 33.510 33.510 33.190 0.320 RESID 35 (V): H 9.337 9.337 8.231 1.106 RESID 36 (L): N 127.814 127.814 123.709 4.105 RESID 36 (L): HA 4.326 4.326 4.370 -0.044 RESID 36 (L): C 177.355 177.355 176.979 0.376 RESID 36 (L): CA 56.612 56.612 54.990 1.621 RESID 36 (L): CB 41.899 41.899 41.884 0.015 RESID 36 (L): H 8.845 8.845 8.428 0.417 RESID 37 (T): N 112.016 112.016 112.957 -0.941 RESID 37 (T): HA 4.904 4.904 4.316 0.588 RESID 37 (T): C 173.228 173.228 174.454 -1.226 RESID 37 (T): CA 61.023 61.023 61.608 -0.585 RESID 37 (T): CB 70.829 70.829 69.816 1.013 RESID 37 (T): H 7.374 7.374 7.557 -0.183 RESID 38 (S): N 111.049 111.049 119.584 -8.535 RESID 38 (S): HA 4.635 4.635 4.755 -0.120 RESID 38 (S): C 174.606 174.606 173.591 1.015 RESID 38 (S): CA 57.957 57.957 56.815 1.142 RESID 38 (S): CB 63.849 63.849 63.658 0.191 RESID 38 (S): H 8.387 8.387 8.149 0.238 RESID 39 (H): N 122.230 122.230 122.078 0.152 RESID 39 (H): HA 4.768 4.768 4.431 0.337 RESID 39 (H): C 173.143 173.143 174.787 -1.644 RESID 39 (H): CA 56.328 56.328 57.718 -1.391 RESID 39 (H): CB 29.938 29.938 30.350 -0.412 RESID 39 (H): H 8.424 8.424 7.725 0.699 RESID 40 (V): N 126.582 126.582 121.672 4.910 RESID 40 (V): HA 4.915 4.915 4.804 0.111 RESID 40 (V): C 175.763 175.763 175.619 0.144 RESID 40 (V): CA 60.612 60.612 60.600 0.012 RESID 40 (V): CB 34.085 34.085 33.156 0.929 RESID 40 (V): H 8.364 8.364 8.403 -0.039 RESID 41 (S): N 121.067 121.067 121.750 -0.683 RESID 41 (S): HA 4.947 4.947 4.763 0.184 RESID 41 (S): C 174.505 174.505 174.681 -0.176 RESID 41 (S): CA 57.001 57.001 57.354 -0.353 RESID 41 (S): CB 65.504 65.504 64.837 0.667 RESID 41 (S): H 9.297 9.297 9.015 0.282 RESID 42 (K): N 123.812 123.812 124.105 -0.293 RESID 42 (K): HA 4.905 4.905 4.266 0.639 RESID 42 (K): C 175.037 175.037 174.849 0.188 RESID 42 (K): CA 56.600 56.600 56.667 -0.067 RESID 42 (K): CB 32.827 32.827 32.662 0.165 RESID 42 (K): H 8.962 8.962 8.665 0.297 RESID 43 (N): N 115.779 115.779 117.184 -1.405 RESID 43 (N): HA 4.906 4.906 4.778 0.128 RESID 43 (N): C 173.479 173.479 174.167 -0.688 RESID 43 (N): CA 51.840 51.840 52.595 -0.755 RESID 43 (N): CB 40.763 40.763 40.967 -0.203 RESID 43 (N): H 8.053 8.053 7.874 0.179 RESID 44 (R): N 124.471 124.471 121.955 2.516 RESID 44 (R): HA 3.217 3.217 4.114 -0.897 RESID 44 (R): C 173.869 173.869 173.941 -0.072 RESID 44 (R): CA 54.034 54.034 54.168 -0.134 RESID 44 (R): CB 29.917 29.917 29.859 0.058 RESID 44 (R): H 8.565 8.565 8.403 0.162 RESID 45 (P): HA 4.123 4.123 4.208 -0.085 RESID 45 (P): C 176.434 176.434 176.564 -0.130 RESID 45 (P): CA 62.292 62.292 62.563 -0.271 RESID 45 (P): CB 32.110 32.110 31.754 0.356 RESID 46 (K): N 122.529 122.529 122.482 0.047 RESID 46 (K): HA 4.110 4.110 4.198 -0.088 RESID 46 (K): C 176.931 176.931 176.772 0.159 RESID 46 (K): CA 57.000 57.000 57.429 -0.429 RESID 46 (K): CB 33.095 33.095 32.915 0.180 RESID 46 (K): H 8.470 8.470 8.404 0.066 RESID 47 (N): N 117.122 117.122 118.282 -1.160 RESID 47 (N): HA 4.589 4.589 4.853 -0.264 RESID 47 (N): C 174.011 174.011 173.348 0.663 RESID 47 (N): CA 53.493 53.493 53.254 0.239 RESID 47 (N): CB 37.868 37.868 38.103 -0.235 RESID 47 (N): H 8.745 8.745 8.050 0.695 RESID 48 (A): N 119.908 119.908 125.236 -5.328 RESID 48 (A): HA 4.609 4.609 4.509 0.100 RESID 48 (A): C 176.506 176.506 175.493 1.013 RESID 48 (A): CA 51.136 51.136 51.552 -0.416 RESID 48 (A): CB 22.389 22.389 21.506 0.883 RESID 48 (A): H 7.394 7.394 8.083 -0.689 RESID 49 (I): N 123.192 123.192 122.358 0.834 RESID 49 (I): HA 4.140 4.140 4.455 -0.315 RESID 49 (I): C 174.731 174.731 175.268 -0.537 RESID 49 (I): CA 61.597 61.597 60.184 1.413 RESID 49 (I): CB 38.166 38.166 36.976 1.190 RESID 49 (I): H 8.878 8.878 8.648 0.230 RESID 50 (V): N 127.552 127.552 123.105 4.447 RESID 50 (V): HA 5.289 5.289 5.633 -0.344 RESID 50 (V): C 176.411 176.411 175.271 1.140 RESID 50 (V): CA 60.499 60.499 59.144 1.355 RESID 50 (V): CB 33.890 33.890 34.193 -0.303 RESID 50 (V): H 8.371 8.371 8.335 0.036 RESID 51 (I): N 126.906 126.906 125.876 1.030 RESID 51 (I): HA 4.691 4.691 4.427 0.264 RESID 51 (I): C 175.322 175.322 174.980 0.342 RESID 51 (I): CA 59.439 59.439 60.304 -0.865 RESID 51 (I): CB 41.189 41.189 40.533 0.656 RESID 51 (I): H 9.314 9.314 8.914 0.400 RESID 52 (K): N 123.523 123.523 127.141 -3.618 RESID 52 (K): HA 4.686 4.686 4.431 0.255 RESID 52 (K): C 178.237 178.237 177.886 0.351 RESID 52 (K): CA 56.120 56.120 56.140 -0.020 RESID 52 (K): CB 33.392 33.392 33.649 -0.257 RESID 52 (K): H 8.737 8.737 8.764 -0.027 RESID 53 (M): N 119.701 119.701 124.033 -4.332 RESID 53 (M): HA 3.908 3.908 4.010 -0.102 RESID 53 (M): C 177.401 177.401 178.061 -0.660 RESID 53 (M): CA 58.725 58.725 60.169 -1.444 RESID 53 (M): CB 33.383 33.383 32.264 1.119 RESID 53 (M): H 8.799 8.799 8.830 -0.031 RESID 54 (D): N 113.357 113.357 118.540 -5.183 RESID 54 (D): HA 4.288 4.288 4.335 -0.047 RESID 54 (D): C 176.649 176.649 177.665 -1.016 RESID 54 (D): CA 56.682 56.682 56.816 -0.134 RESID 54 (D): CB 40.670 40.670 40.551 0.119 RESID 54 (D): H 8.262 8.262 8.470 -0.208 RESID 55 (N): N 114.935 114.935 117.164 -2.229 RESID 55 (N): HA 5.001 5.001 4.632 0.369 RESID 55 (N): C 175.032 175.032 175.881 -0.849 RESID 55 (N): CA 52.897 52.897 53.419 -0.522 RESID 55 (N): CB 39.184 39.184 39.157 0.027 RESID 55 (N): H 7.971 7.971 7.901 0.070 RESID 56 (L): N 120.385 120.385 122.806 -2.421 RESID 56 (L): HA 4.488 4.488 4.225 0.263 RESID 56 (L): C 174.131 174.131 174.759 -0.628 RESID 56 (L): CA 52.912 52.912 52.386 0.526 RESID 56 (L): CB 41.958 41.958 40.422 1.536 RESID 56 (L): H 7.331 7.331 7.247 0.084 RESID 57 (P): HA 4.617 4.617 4.539 0.078 RESID 57 (P): C 178.627 178.627 177.540 1.087 RESID 57 (P): CA 62.751 62.751 62.494 0.257 RESID 57 (P): CB 32.718 32.718 32.380 0.338 RESID 58 (I): N 125.295 125.295 119.864 5.431 RESID 58 (I): HA 3.783 3.783 3.752 0.031 RESID 58 (I): C 176.776 176.776 177.507 -0.731 RESID 58 (I): CA 64.583 64.583 64.139 0.444 RESID 58 (I): CB 37.959 37.959 37.315 0.644 RESID 58 (I): H 8.882 8.882 8.380 0.502 RESID 59 (E): N 118.869 118.869 120.787 -1.918 RESID 59 (E): HA 4.254 4.254 4.043 0.211 RESID 59 (E): C 179.370 179.370 178.538 0.832 RESID 59 (E): CA 59.757 59.757 59.291 0.466 RESID 59 (E): CB 29.053 29.053 28.582 0.471 RESID 59 (E): H 9.348 9.348 8.685 0.663 RESID 60 (V): N 118.990 118.990 121.005 -2.015 RESID 60 (V): HA 3.772 3.772 3.704 0.068 RESID 60 (V): C 177.451 177.451 177.973 -0.522 RESID 60 (V): CA 65.331 65.331 66.018 -0.687 RESID 60 (V): CB 31.869 31.869 31.536 0.333 RESID 60 (V): H 7.290 7.290 7.351 -0.061 RESID 61 (K): N 120.824 120.824 119.750 1.074 RESID 61 (K): HA 3.782 3.782 3.772 0.010 RESID 61 (K): C 179.444 179.444 178.393 1.051 RESID 61 (K): CA 61.060 61.060 60.403 0.657 RESID 61 (K): CB 32.196 32.196 31.859 0.337 RESID 61 (K): H 8.043 8.043 8.322 -0.279 RESID 62 (D): N 119.231 119.231 119.713 -0.482 RESID 62 (D): HA 4.427 4.427 4.285 0.142 RESID 62 (D): C 178.420 178.420 177.973 0.447 RESID 62 (D): CA 57.851 57.851 57.578 0.273 RESID 62 (D): CB 40.780 40.780 40.564 0.216 RESID 62 (D): H 8.766 8.766 7.973 0.793 RESID 63 (K): N 119.623 119.623 119.668 -0.045 RESID 63 (K): HA 4.025 4.025 3.988 0.037 RESID 63 (K): C 178.866 178.866 179.058 -0.192 RESID 63 (K): CA 59.667 59.667 58.937 0.730 RESID 63 (K): CB 32.929 32.929 32.141 0.788 RESID 63 (K): H 7.391 7.391 7.547 -0.156 RESID 64 (L): N 118.806 118.806 118.222 0.584 RESID 64 (L): HA 4.216 4.216 3.969 0.247 RESID 64 (L): C 178.793 178.793 178.746 0.047 RESID 64 (L): CA 58.011 58.011 57.673 0.338 RESID 64 (L): CB 42.251 42.251 41.249 1.002 RESID 64 (L): H 8.357 8.357 8.283 0.074 RESID 65 (T): N 115.102 115.102 115.474 -0.372 RESID 65 (T): HA 3.920 3.920 3.684 0.236 RESID 65 (T): C 176.410 176.410 176.863 -0.453 RESID 65 (T): CA 66.705 66.705 66.868 -0.163 RESID 65 (T): CB 68.876 68.876 68.230 0.646 RESID 65 (T): H 8.343 8.343 8.038 0.305 RESID 66 (R): N 119.405 119.405 120.032 -0.627 RESID 66 (R): HA 4.067 4.067 4.097 -0.030 RESID 66 (R): C 177.988 177.988 177.706 0.282 RESID 66 (R): CA 58.961 58.961 59.004 -0.043 RESID 66 (R): CB 30.302 30.302 29.920 0.382 RESID 66 (R): H 7.832 7.832 8.223 -0.391 RESID 67 (F): N 117.304 117.304 119.503 -2.199 RESID 67 (F): HA 4.323 4.323 4.347 -0.024 RESID 67 (F): C 177.141 177.141 176.161 0.980 RESID 67 (F): CA 59.989 59.989 60.624 -0.635 RESID 67 (F): CB 39.269 39.269 40.260 -0.991 RESID 67 (F): H 8.190 8.190 7.716 0.474 RESID 68 (F): N 114.297 114.297 112.627 1.670 RESID 68 (F): HA 4.696 4.696 4.718 -0.022 RESID 68 (F): C 175.969 175.969 175.123 0.846 RESID 68 (F): CA 59.112 59.112 57.891 1.221 RESID 68 (F): CB 40.100 40.100 39.572 0.528 RESID 68 (F): H 8.087 8.087 7.611 0.476 RESID 69 (L): N 119.594 119.594 119.481 0.113 RESID 69 (L): HA 4.476 4.476 4.314 0.162 RESID 69 (L): C 177.425 177.425 178.117 -0.692 RESID 69 (L): CA 55.805 55.805 56.265 -0.460 RESID 69 (L): CB 41.399 41.399 43.226 -1.827 RESID 69 (L): H 7.823 7.823 7.079 0.744 RESID 70 (L): N 119.723 119.723 115.112 4.611 RESID 70 (L): HA 4.341 4.341 3.914 0.427 RESID 70 (L): C 177.443 177.443 176.951 0.492 RESID 70 (L): CA 55.288 55.288 57.467 -2.179 RESID 70 (L): CB 42.205 42.205 40.047 2.158 RESID 70 (L): H 7.905 7.905 8.482 -0.577 RESID 71 (E): N 120.533 120.533 119.442 1.091 RESID 71 (E): HA 4.200 4.200 4.548 -0.348 RESID 71 (E): C 176.250 176.250 175.973 0.277 RESID 71 (E): CA 56.609 56.609 55.809 0.800 RESID 71 (E): CB 30.475 30.475 29.375 1.101 RESID 71 (E): H 8.244 8.244 8.046 0.198 RESID 72 (H): N 119.783 119.783 124.234 -4.451 RESID 72 (H): HA 4.623 4.623 4.387 0.236 RESID 72 (H): C 174.645 174.645 175.009 -0.364 RESID 72 (H): CA 55.737 55.737 56.703 -0.966 RESID 72 (H): CB 29.901 29.901 30.456 -0.555 RESID 72 (H): H 8.403 8.403 8.031 0.372 RESID 73 (H): N 120.199 120.199 114.988 5.211 RESID 73 (H): HA 4.625 4.625 4.599 0.026 RESID 73 (H): C 174.552 174.552 175.022 -0.470 RESID 73 (H): CA 55.754 55.754 55.175 0.580 RESID 73 (H): CB 29.976 29.976 32.431 -2.455 RESID 73 (H): H 8.539 8.539 7.686 0.853 RESID 74 (H): N 120.457 120.457 121.255 -0.798 RESID 74 (H): HA 4.655 4.655 4.548 0.107 RESID 74 (H): C 174.638 174.638 175.141 -0.503 RESID 74 (H): CA 55.771 55.771 57.531 -1.760 RESID 74 (H): CB 29.916 29.916 30.114 -0.198 RESID 74 (H): H 8.681 8.681 8.394 0.287 RESID 75 (H): N 120.782 120.782 120.147 0.635 RESID 75 (H): HA 4.671 4.671 4.611 0.060 RESID 75 (H): C 174.525 174.525 173.663 0.862 RESID 75 (H): CA 55.758 55.758 55.739 0.019 RESID 75 (H): CB 29.934 29.934 27.816 2.118 RESID 75 (H): H 8.755 8.755 8.205 0.550 RESID 76 (H): N 120.737 120.737 122.848 -2.111 RESID 76 (H): HA 4.666 4.666 4.680 -0.014 RESID 76 (H): C 173.873 173.873 173.505 0.368 RESID 76 (H): CA 55.921 55.921 55.544 0.377 RESID 76 (H): CB 29.848 29.848 31.733 -1.885 RESID 76 (H): H 8.693 8.693 8.087 0.606 N HA C CA CB H RESID 3 (K): 2.941 -0.017 0.073 -0.932 1.545 -0.179 RESID 4 (H): 0.288 0.096 1.493 0.110 -0.044 0.105 RESID 5 (G): 1.697 ----- 1.222 0.672 ----- 1.367 RESID 6 (K): 1.694 -0.169 0.922 1.619 -2.066 0.427 RESID 7 (Y): -1.124 0.278 0.133 -0.389 1.629 -0.190 RESID 8 (V): -2.006 0.080 -0.263 0.716 -0.074 0.214 RESID 9 (Y): 2.008 -0.185 -0.923 0.732 -0.739 0.612 RESID 10 (I): -0.322 0.261 -0.252 0.318 0.598 0.613 RESID 11 (D): -2.012 0.020 -0.448 -0.826 1.722 -0.174 RESID 12 (L): 3.065 0.214 -1.739 -0.239 -1.910 0.074 RESID 13 (N): -0.387 0.152 -0.660 -0.871 0.996 1.159 RESID 14 (N): -2.427 0.065 0.768 -1.406 0.573 -0.073 RESID 15 (G): 5.071 ----- -0.058 0.102 ----- 0.490 RESID 16 (K): -0.818 -0.325 1.060 -0.122 -0.232 0.179 RESID 17 (Y): -1.908 0.769 1.300 -0.606 -0.476 -0.338 RESID 18 (V): -0.161 0.458 -0.595 -0.528 1.005 0.395 RESID 19 (K): 0.166 -0.463 0.213 0.806 0.617 -0.287 RESID 20 (V): 1.468 0.559 -0.263 0.726 -0.128 0.388 RESID 21 (R): -3.531 0.153 -0.279 0.082 2.392 0.473 RESID 22 (I): -2.961 0.561 1.142 0.739 2.244 -0.296 RESID 23 (L): -0.480 -0.100 0.165 0.075 2.239 -0.136 RESID 24 (K): -4.035 -0.279 0.576 0.734 0.099 0.764 RESID 25 (S): -5.811 -0.269 0.709 0.938 0.723 -0.388 RESID 26 (R): -2.801 -0.225 -0.847 -1.098 0.193 0.361 RESID 27 (D): -1.432 0.222 -1.070 -1.986 0.785 -0.153 RESID 28 (D): 0.918 0.034 -0.356 -0.907 -0.270 -0.312 RESID 29 (N): 3.714 -0.073 0.739 -0.110 -0.631 0.603 RESID 30 (S): -2.389 -0.237 1.225 -0.066 0.408 -0.070 RESID 31 (V): -3.840 -0.077 1.435 1.063 0.035 0.291 RESID 32 (E): -3.215 -0.851 0.094 2.289 0.106 0.011 RESID 33 (K): -5.060 -0.038 -0.878 1.430 1.315 -0.332 RESID 34 (Y): -1.731 0.419 -1.010 -1.301 0.859 -0.079 RESID 35 (V): 2.236 0.319 -1.115 -0.873 0.320 1.106 RESID 36 (L): 4.105 -0.044 0.376 1.621 0.015 0.417 RESID 37 (T): -0.941 0.588 -1.226 -0.585 1.013 -0.183 RESID 38 (S): -8.535 -0.120 1.015 1.142 0.191 0.238 RESID 39 (H): 0.152 0.337 -1.644 -1.391 -0.412 0.699 RESID 40 (V): 4.910 0.111 0.144 0.012 0.929 -0.039 RESID 41 (S): -0.683 0.184 -0.176 -0.353 0.667 0.282 RESID 42 (K): -0.293 0.639 0.188 -0.067 0.165 0.297 RESID 43 (N): -1.405 0.128 -0.688 -0.755 -0.203 0.179 RESID 44 (R): 2.516 -0.897 -0.072 -0.134 0.058 0.162 RESID 45 (P): ----- -0.085 -0.130 -0.271 0.356 ----- RESID 46 (K): 0.047 -0.088 0.159 -0.429 0.180 0.066 RESID 47 (N): -1.160 -0.264 0.663 0.239 -0.235 0.695 RESID 48 (A): -5.328 0.100 1.013 -0.416 0.883 -0.689 RESID 49 (I): 0.834 -0.315 -0.537 1.413 1.190 0.230 RESID 50 (V): 4.447 -0.344 1.140 1.355 -0.303 0.036 RESID 51 (I): 1.030 0.264 0.342 -0.865 0.656 0.400 RESID 52 (K): -3.618 0.255 0.351 -0.020 -0.257 -0.027 RESID 53 (M): -4.332 -0.102 -0.660 -1.444 1.119 -0.031 RESID 54 (D): -5.183 -0.047 -1.016 -0.134 0.119 -0.208 RESID 55 (N): -2.229 0.369 -0.849 -0.522 0.027 0.070 RESID 56 (L): -2.421 0.263 -0.628 0.526 1.536 0.084 RESID 57 (P): ----- 0.078 1.087 0.257 0.338 ----- RESID 58 (I): 5.431 0.031 -0.731 0.444 0.644 0.502 RESID 59 (E): -1.918 0.211 0.832 0.466 0.471 0.663 RESID 60 (V): -2.015 0.068 -0.522 -0.687 0.333 -0.061 RESID 61 (K): 1.074 0.010 1.051 0.657 0.337 -0.279 RESID 62 (D): -0.482 0.142 0.447 0.273 0.216 0.793 RESID 63 (K): -0.045 0.037 -0.192 0.730 0.788 -0.156 RESID 64 (L): 0.584 0.247 0.047 0.338 1.002 0.074 RESID 65 (T): -0.372 0.236 -0.453 -0.163 0.646 0.305 RESID 66 (R): -0.627 -0.030 0.282 -0.043 0.382 -0.391 RESID 67 (F): -2.199 -0.024 0.980 -0.635 -0.991 0.474 RESID 68 (F): 1.670 -0.022 0.846 1.221 0.528 0.476 RESID 69 (L): 0.113 0.162 -0.692 -0.460 -1.827 0.744 RESID 70 (L): 4.611 0.427 0.492 -2.179 2.158 -0.577 RESID 71 (E): 1.091 -0.348 0.277 0.800 1.101 0.198 RESID 72 (H): -4.451 0.236 -0.364 -0.966 -0.555 0.372 RESID 73 (H): 5.211 0.026 -0.470 0.580 -2.455 0.853 RESID 74 (H): -0.798 0.107 -0.503 -1.760 -0.198 0.287 RESID 75 (H): 0.635 0.060 0.862 0.019 2.118 0.550 RESID 76 (H): -2.111 -0.014 0.368 0.377 -1.885 0.606 DATA CS_STAT_INFO N RMS: 2.893 ppm Count: 72 Average Difference: 0.498 +/- 2.870 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 77 Average Difference: -0.059 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 0.772 ppm Count: 75 Average Difference: -0.056 +/- 0.775 ppm DATA CS_STAT_INFO CA RMS: 0.902 ppm Count: 75 Average Difference: -0.010 +/- 0.908 ppm DATA CS_STAT_INFO CB RMS: 1.031 ppm Count: 73 Average Difference: -0.331 +/- 0.984 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 72 Average Difference: -0.205 +/- 0.412 ppm