For BMRB entry 18496: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.074 4.074 4.518 -0.444 RESID 2 (A): CA 51.966 51.966 51.596 0.370 RESID 2 (A): CB 19.732 19.732 20.028 -0.296 RESID 3 (D): HA 4.632 4.632 4.463 0.169 RESID 3 (D): C 175.822 175.822 176.020 -0.198 RESID 3 (D): CA 54.440 54.440 55.444 -1.004 RESID 3 (D): CB 41.577 41.577 41.188 0.389 RESID 4 (K): N 121.655 121.655 119.172 2.483 RESID 4 (K): HA 4.379 4.379 4.582 -0.203 RESID 4 (K): C 176.011 176.011 175.550 0.461 RESID 4 (K): CA 56.213 56.213 54.791 1.422 RESID 4 (K): CB 33.407 33.407 32.481 0.926 RESID 4 (K): H 8.394 8.394 7.950 0.444 RESID 5 (L): N 125.369 125.369 125.118 0.251 RESID 5 (L): HA 4.351 4.351 4.365 -0.014 RESID 5 (L): C 175.682 175.682 176.619 -0.937 RESID 5 (L): CA 55.117 55.117 54.593 0.524 RESID 5 (L): CB 43.197 43.197 42.874 0.322 RESID 5 (L): H 8.136 8.136 8.279 -0.143 RESID 6 (K): N 126.844 126.844 126.873 -0.029 RESID 6 (K): HA 4.451 4.451 4.414 0.037 RESID 6 (K): C 174.665 174.665 175.400 -0.735 RESID 6 (K): CA 55.974 55.974 56.513 -0.539 RESID 6 (K): CB 34.386 34.386 33.291 1.095 RESID 6 (K): H 8.615 8.615 8.592 0.023 RESID 7 (F): N 119.818 119.818 117.990 1.828 RESID 7 (F): HA 5.343 5.343 5.468 -0.125 RESID 7 (F): C 173.569 173.569 173.555 0.014 RESID 7 (F): CA 55.813 55.813 56.021 -0.208 RESID 7 (F): CB 42.975 42.975 42.287 0.688 RESID 7 (F): H 7.734 7.734 8.028 -0.294 RESID 8 (E): N 119.165 119.165 119.068 0.097 RESID 8 (E): HA 4.158 4.158 4.203 -0.045 RESID 8 (E): C 175.026 175.026 174.263 0.763 RESID 8 (E): CA 55.221 55.221 54.639 0.582 RESID 8 (E): CB 33.699 33.699 32.842 0.857 RESID 8 (E): H 8.295 8.295 8.758 -0.463 RESID 9 (I): N 127.619 127.619 127.599 0.020 RESID 9 (I): HA 3.768 3.768 4.167 -0.399 RESID 9 (I): C 174.902 174.902 175.787 -0.885 RESID 9 (I): CA 62.505 62.505 62.480 0.025 RESID 9 (I): CB 36.094 36.094 37.686 -1.592 RESID 9 (I): H 9.157 9.157 8.654 0.503 RESID 10 (I): N 131.245 131.245 128.778 2.467 RESID 10 (I): HA 3.861 3.861 4.115 -0.254 RESID 10 (I): C 176.247 176.247 176.367 -0.120 RESID 10 (I): CA 60.554 60.554 62.125 -1.571 RESID 10 (I): CB 37.406 37.406 38.422 -1.016 RESID 10 (I): H 8.428 8.428 8.897 -0.469 RESID 11 (E): N 117.669 117.669 118.945 -1.276 RESID 11 (E): HA 4.315 4.315 4.550 -0.235 RESID 11 (E): C 174.155 174.155 174.587 -0.432 RESID 11 (E): CA 55.755 55.755 55.391 0.364 RESID 11 (E): CB 34.386 34.386 32.974 1.412 RESID 11 (E): H 7.551 7.551 8.004 -0.453 RESID 12 (E): N 128.587 128.587 126.028 2.559 RESID 12 (E): HA 5.214 5.214 4.592 0.622 RESID 12 (E): C 176.877 176.877 175.740 1.137 RESID 12 (E): CA 54.801 54.801 56.902 -2.101 RESID 12 (E): CB 30.137 30.137 30.129 0.008 RESID 12 (E): H 8.762 8.762 8.919 -0.157 RESID 13 (L): N 122.508 122.508 124.892 -2.384 RESID 13 (L): HA 4.872 4.872 4.708 0.164 RESID 13 (L): C 176.060 176.060 177.147 -1.087 RESID 13 (L): CA 57.372 57.372 55.955 1.417 RESID 13 (L): CB 42.284 42.284 43.295 -1.011 RESID 13 (L): H 8.058 8.058 8.657 -0.599 RESID 14 (I): N 115.422 115.422 117.653 -2.231 RESID 14 (I): HA 4.553 4.553 4.481 0.072 RESID 14 (I): C 174.893 174.893 174.115 0.778 RESID 14 (I): CA 60.586 60.586 59.392 1.194 RESID 14 (I): CB 44.329 44.329 41.234 3.095 RESID 14 (I): H 8.450 8.450 8.336 0.114 RESID 15 (V): N 129.108 129.108 124.781 4.327 RESID 15 (V): HA 4.196 4.196 4.359 -0.163 RESID 15 (V): C 175.180 175.180 174.862 0.318 RESID 15 (V): CA 63.288 63.288 61.342 1.946 RESID 15 (V): CB 32.117 32.117 33.261 -1.144 RESID 15 (V): H 8.867 8.867 8.466 0.401 RESID 16 (L): N 127.846 127.846 129.426 -1.580 RESID 16 (L): HA 4.317 4.317 4.634 -0.317 RESID 16 (L): C 176.070 176.070 177.234 -1.164 RESID 16 (L): CA 57.252 57.252 56.417 0.835 RESID 16 (L): CB 42.035 42.035 42.659 -0.624 RESID 16 (L): H 9.555 9.555 9.017 0.538 RESID 17 (S): N 107.073 107.073 109.918 -2.845 RESID 17 (S): HA 4.540 4.540 4.567 -0.027 RESID 17 (S): C 172.277 172.277 172.313 -0.036 RESID 17 (S): CA 57.882 57.882 58.038 -0.155 RESID 17 (S): CB 64.046 64.046 64.984 -0.938 RESID 17 (S): H 7.699 7.699 7.631 0.068 RESID 18 (E): N 119.235 119.235 119.822 -0.587 RESID 18 (E): HA 5.143 5.143 4.894 0.249 RESID 18 (E): C 175.469 175.469 176.393 -0.924 RESID 18 (E): CA 55.248 55.248 55.374 -0.126 RESID 18 (E): CB 33.454 33.454 30.887 2.567 RESID 18 (E): H 8.437 8.437 8.502 -0.065 RESID 19 (N): N 123.988 123.988 118.632 5.356 RESID 19 (N): HA 5.097 5.097 4.899 0.198 RESID 19 (N): CA 50.916 50.916 52.460 -1.544 RESID 19 (N): CB 39.482 39.482 39.913 -0.431 RESID 19 (N): H 8.779 8.779 8.068 0.711 RESID 20 (A): N 120.854 120.854 123.530 -2.676 RESID 20 (A): HA 4.239 4.239 4.177 0.062 RESID 20 (A): C 179.032 179.032 177.724 1.308 RESID 20 (A): CA 54.924 54.924 54.491 0.433 RESID 20 (A): CB 18.621 18.621 18.501 0.120 RESID 20 (A): H 8.616 8.616 8.468 0.148 RESID 21 (K): N 115.771 115.771 116.721 -0.950 RESID 21 (K): HA 4.497 4.497 4.250 0.247 RESID 21 (K): C 176.615 176.615 176.516 0.099 RESID 21 (K): CA 55.503 55.503 55.553 -0.050 RESID 21 (K): CB 32.742 32.742 32.070 0.672 RESID 21 (K): H 7.767 7.767 7.804 -0.037 RESID 22 (G): N 107.695 107.695 106.392 1.303 RESID 22 (G): C 174.843 174.843 173.965 0.878 RESID 22 (G): CA 45.297 45.297 45.200 0.097 RESID 22 (G): H 8.317 8.317 7.787 0.530 RESID 23 (W): N 121.316 121.316 121.254 0.062 RESID 23 (W): HA 4.815 4.815 4.805 0.010 RESID 23 (W): C 176.754 176.754 176.541 0.213 RESID 23 (W): CA 58.291 58.291 55.299 2.992 RESID 23 (W): CB 28.127 28.127 27.916 0.211 RESID 23 (W): H 7.983 7.983 8.001 -0.018 RESID 24 (R): N 120.789 120.789 127.150 -6.361 RESID 24 (R): HA 5.496 5.496 4.615 0.881 RESID 24 (R): C 175.831 175.831 175.685 0.146 RESID 24 (R): CA 54.755 54.755 54.615 0.140 RESID 24 (R): CB 33.735 33.735 29.633 4.102 RESID 24 (R): H 9.046 9.046 9.243 -0.197 RESID 25 (K): N 126.507 126.507 128.828 -2.321 RESID 25 (K): HA 5.081 5.081 4.388 0.693 RESID 25 (K): C 175.648 175.648 175.503 0.145 RESID 25 (K): CA 56.071 56.071 56.894 -0.823 RESID 25 (K): CB 32.214 32.214 32.256 -0.042 RESID 25 (K): H 8.526 8.526 8.796 -0.270 RESID 26 (E): N 126.009 126.009 123.284 2.725 RESID 26 (E): HA 5.275 5.275 4.929 0.346 RESID 26 (E): C 174.894 174.894 173.735 1.159 RESID 26 (E): CA 55.271 55.271 54.783 0.488 RESID 26 (E): CB 33.781 33.781 34.821 -1.040 RESID 26 (E): H 9.125 9.125 8.590 0.535 RESID 27 (L): N 121.930 121.930 122.756 -0.826 RESID 27 (L): HA 5.788 5.788 4.756 1.032 RESID 27 (L): C 173.941 173.941 174.207 -0.266 RESID 27 (L): CA 53.859 53.859 54.076 -0.217 RESID 27 (L): CB 44.020 44.020 44.603 -0.583 RESID 27 (L): H 8.938 8.938 8.980 -0.042 RESID 28 (N): N 124.630 124.630 124.805 -0.175 RESID 28 (N): HA 5.411 5.411 5.271 0.140 RESID 28 (N): C 174.366 174.366 173.245 1.121 RESID 28 (N): CA 52.063 52.063 52.348 -0.285 RESID 28 (N): CB 44.430 44.430 43.559 0.872 RESID 28 (N): H 9.345 9.345 8.307 1.038 RESID 29 (R): N 118.443 118.443 122.589 -4.146 RESID 29 (R): HA 5.058 5.058 4.868 0.190 RESID 29 (R): C 175.779 175.779 174.724 1.055 RESID 29 (R): CA 56.091 56.091 55.593 0.498 RESID 29 (R): CB 31.710 31.710 31.095 0.615 RESID 29 (R): H 9.109 9.109 9.145 -0.036 RESID 30 (V): N 124.605 124.605 121.815 2.790 RESID 30 (V): HA 4.535 4.535 5.398 -0.863 RESID 30 (V): C 174.775 174.775 174.473 0.302 RESID 30 (V): CA 60.921 60.921 59.181 1.740 RESID 30 (V): CB 37.790 37.790 36.336 1.454 RESID 30 (V): H 9.054 9.054 8.575 0.479 RESID 31 (S): N 120.794 120.794 114.831 5.963 RESID 31 (S): HA 4.652 4.652 5.120 -0.468 RESID 31 (S): C 174.214 174.214 175.468 -1.254 RESID 31 (S): CA 56.279 56.279 56.978 -0.699 RESID 31 (S): CB 64.128 64.128 64.155 -0.027 RESID 31 (S): H 8.667 8.667 8.898 -0.231 RESID 32 (W): N 132.303 132.303 128.155 4.148 RESID 32 (W): HA 5.105 5.105 4.518 0.587 RESID 32 (W): C 177.276 177.276 177.112 0.164 RESID 32 (W): CA 56.198 56.198 58.099 -1.901 RESID 32 (W): CB 29.968 29.968 28.018 1.950 RESID 32 (W): H 9.282 9.282 9.203 0.079 RESID 33 (N): N 124.979 124.979 123.258 1.721 RESID 33 (N): HA 4.257 4.257 4.365 -0.108 RESID 33 (N): C 174.030 174.030 174.726 -0.696 RESID 33 (N): CA 54.709 54.709 54.711 -0.002 RESID 33 (N): CB 37.921 37.921 37.025 0.896 RESID 33 (N): H 9.813 9.813 8.808 1.005 RESID 34 (D): N 111.880 111.880 113.850 -1.970 RESID 34 (D): HA 4.126 4.126 4.239 -0.113 RESID 34 (D): CA 56.130 56.130 55.316 0.814 RESID 34 (D): CB 39.760 39.760 40.196 -0.436 RESID 34 (D): H 9.251 9.251 8.213 1.038 RESID 35 (A): N 121.811 121.811 121.183 0.628 RESID 35 (A): HA 4.477 4.477 4.528 -0.051 RESID 35 (A): C 177.778 177.778 176.911 0.867 RESID 35 (A): CA 51.528 51.528 52.563 -1.035 RESID 35 (A): CB 20.445 20.445 20.540 -0.095 RESID 35 (A): H 7.625 7.625 7.657 -0.032 RESID 36 (E): N 121.068 121.068 122.460 -1.392 RESID 36 (E): HA 4.390 4.390 4.741 -0.351 RESID 36 (E): CA 55.276 55.276 52.373 2.903 RESID 36 (E): CB 28.575 28.575 31.004 -2.429 RESID 36 (E): H 8.658 8.658 8.164 0.494 RESID 37 (P): HA 4.289 4.289 4.755 -0.466 RESID 37 (P): C 175.799 175.799 176.051 -0.252 RESID 37 (P): CA 63.105 63.105 62.134 0.971 RESID 37 (P): CB 32.076 32.076 31.839 0.237 RESID 38 (K): N 120.881 120.881 123.498 -2.617 RESID 38 (K): HA 4.700 4.700 4.327 0.373 RESID 38 (K): C 176.906 176.906 174.788 2.118 RESID 38 (K): CA 54.399 54.399 54.922 -0.524 RESID 38 (K): CB 37.217 37.217 36.539 0.678 RESID 38 (K): H 8.316 8.316 8.869 -0.553 RESID 39 (Y): N 119.792 119.792 119.335 0.457 RESID 39 (Y): HA 4.636 4.636 4.593 0.043 RESID 39 (Y): C 175.834 175.834 175.022 0.812 RESID 39 (Y): CA 60.228 60.228 57.763 2.465 RESID 39 (Y): CB 38.683 38.683 38.712 -0.029 RESID 39 (Y): H 8.508 8.508 7.886 0.622 RESID 40 (D): N 126.502 126.502 122.712 3.790 RESID 40 (D): HA 5.597 5.597 5.229 0.368 RESID 40 (D): C 175.283 175.283 174.069 1.214 RESID 40 (D): CA 55.053 55.053 53.656 1.397 RESID 40 (D): CB 48.656 48.656 45.320 3.336 RESID 40 (D): H 9.219 9.219 8.663 0.556 RESID 41 (I): N 125.910 125.910 125.066 0.844 RESID 41 (I): HA 5.722 5.722 4.823 0.899 RESID 41 (I): C 174.167 174.167 173.460 0.707 RESID 41 (I): CA 60.734 60.734 59.773 0.961 RESID 41 (I): CB 40.198 40.198 39.744 0.454 RESID 41 (I): H 8.972 8.972 8.728 0.244 RESID 42 (R): N 120.300 120.300 126.399 -6.099 RESID 42 (R): HA 4.716 4.716 4.599 0.117 RESID 42 (R): CA 54.826 54.826 54.745 0.081 RESID 42 (R): CB 32.665 32.665 35.283 -2.618 RESID 42 (R): H 8.320 8.320 8.408 -0.088 RESID 43 (T): HA 5.585 5.585 4.939 0.646 RESID 43 (T): C 173.294 173.294 172.945 0.349 RESID 43 (T): CA 60.847 60.847 59.331 1.516 RESID 43 (T): CB 69.961 69.961 70.883 -0.922 RESID 44 (W): N 122.747 122.747 123.079 -0.332 RESID 44 (W): HA 4.945 4.945 4.923 0.022 RESID 44 (W): C 175.056 175.056 176.332 -1.276 RESID 44 (W): CA 56.107 56.107 54.885 1.222 RESID 44 (W): CB 34.506 34.506 31.634 2.872 RESID 44 (W): H 9.180 9.180 8.032 1.148 RESID 45 (S): N 117.385 117.385 116.252 1.133 RESID 45 (S): HA 2.300 2.300 4.769 -2.469 RESID 45 (S): CA 56.481 56.481 57.418 -0.937 RESID 45 (S): CB 60.743 60.743 61.993 -1.250 RESID 45 (S): H 7.879 7.879 8.323 -0.444 RESID 46 (P): HA 4.104 4.104 4.534 -0.430 RESID 46 (P): CA 64.990 64.990 65.669 -0.679 RESID 46 (P): CB 31.272 31.272 31.977 -0.705 RESID 47 (D): HA 4.520 4.520 4.650 -0.130 RESID 47 (D): C 175.629 175.629 175.653 -0.024 RESID 47 (D): CA 53.453 53.453 53.256 0.197 RESID 47 (D): CB 40.239 40.239 40.791 -0.552 RESID 48 (H): N 111.320 111.320 115.401 -4.081 RESID 48 (H): HA 3.916 3.916 4.409 -0.493 RESID 48 (H): CA 60.347 60.347 57.082 3.265 RESID 48 (H): CB 25.499 25.499 27.976 -2.477 RESID 48 (H): H 8.269 8.269 8.183 0.086 RESID 49 (E): N 114.659 114.659 117.852 -3.193 RESID 49 (E): HA 4.447 4.447 4.262 0.185 RESID 49 (E): C 176.394 176.394 176.181 0.213 RESID 49 (E): CA 57.940 57.940 57.379 0.561 RESID 49 (E): CB 30.641 30.641 30.618 0.023 RESID 49 (E): H 7.381 7.381 8.501 -1.120 RESID 50 (K): N 118.126 118.126 118.124 0.002 RESID 50 (K): HA 4.665 4.665 4.502 0.164 RESID 50 (K): CA 54.431 54.431 55.002 -0.571 RESID 50 (K): CB 36.543 36.543 35.495 1.048 RESID 50 (K): H 8.067 8.067 7.614 0.453 RESID 51 (M): HA 4.936 4.936 5.025 -0.089 RESID 51 (M): CA 54.048 54.048 53.472 0.576 RESID 51 (M): CB 33.768 33.768 35.245 -1.477 RESID 52 (G): C 173.534 173.534 172.631 0.903 RESID 52 (G): CA 43.060 43.060 44.326 -1.266 RESID 53 (K): N 118.012 118.012 121.026 -3.014 RESID 53 (K): HA 4.155 4.155 4.666 -0.511 RESID 53 (K): C 176.818 176.818 176.343 0.475 RESID 53 (K): CA 56.478 56.478 55.700 0.778 RESID 53 (K): CB 33.117 33.117 33.818 -0.701 RESID 53 (K): H 8.132 8.132 8.343 -0.211 RESID 54 (G): N 109.836 109.836 109.478 0.358 RESID 54 (G): C 170.848 170.848 172.872 -2.024 RESID 54 (G): CA 46.701 46.701 44.810 1.891 RESID 54 (G): H 8.079 8.079 8.308 -0.229 RESID 55 (I): N 119.382 119.382 119.971 -0.589 RESID 55 (I): HA 4.956 4.956 4.564 0.392 RESID 55 (I): C 171.737 171.737 173.183 -1.446 RESID 55 (I): CA 57.059 57.059 60.695 -3.636 RESID 55 (I): CB 44.241 44.241 41.944 2.297 RESID 55 (I): H 8.661 8.661 8.450 0.211 RESID 56 (T): N 113.795 113.795 123.111 -9.316 RESID 56 (T): HA 5.607 5.607 4.809 0.798 RESID 56 (T): C 174.417 174.417 173.754 0.663 RESID 56 (T): CA 59.098 59.098 62.233 -3.135 RESID 56 (T): CB 72.153 72.153 69.542 2.611 RESID 56 (T): H 7.916 7.916 8.387 -0.471 RESID 57 (L): N 121.044 121.044 129.262 -8.218 RESID 57 (L): HA 5.311 5.311 4.610 0.701 RESID 57 (L): C 176.150 176.150 175.657 0.493 RESID 57 (L): CA 53.264 53.264 53.874 -0.610 RESID 57 (L): CB 45.901 45.901 43.210 2.691 RESID 57 (L): H 9.421 9.421 8.991 0.430 RESID 58 (S): N 119.548 119.548 119.809 -0.261 RESID 58 (S): HA 4.734 4.734 4.452 0.282 RESID 58 (S): C 174.786 174.786 175.365 -0.579 RESID 58 (S): CA 56.948 56.948 57.676 -0.728 RESID 58 (S): CB 65.726 65.726 64.013 1.713 RESID 58 (S): H 9.771 9.771 9.024 0.747 RESID 59 (E): N 120.827 120.827 122.897 -2.070 RESID 59 (E): HA 4.319 4.319 4.205 0.114 RESID 59 (E): C 179.806 179.806 178.914 0.892 RESID 59 (E): CA 60.913 60.913 60.819 0.094 RESID 59 (E): CB 29.538 29.538 29.375 0.163 RESID 59 (E): H 9.394 9.394 9.042 0.352 RESID 60 (E): N 119.587 119.587 119.442 0.145 RESID 60 (E): HA 4.188 4.188 4.077 0.111 RESID 60 (E): C 179.686 179.686 178.854 0.832 RESID 60 (E): CA 60.279 60.279 59.550 0.730 RESID 60 (E): CB 29.559 29.559 28.769 0.790 RESID 60 (E): H 8.905 8.905 8.902 0.003 RESID 61 (E): N 120.145 120.145 120.052 0.093 RESID 61 (E): HA 4.037 4.037 4.130 -0.093 RESID 61 (E): C 178.530 178.530 178.813 -0.283 RESID 61 (E): CA 59.118 59.118 58.815 0.303 RESID 61 (E): CB 30.976 30.976 29.446 1.530 RESID 61 (E): H 8.013 8.013 8.120 -0.107 RESID 62 (F): N 119.925 119.925 120.585 -0.660 RESID 62 (F): HA 3.927 3.927 4.037 -0.110 RESID 62 (F): C 176.783 176.783 177.848 -1.065 RESID 62 (F): CA 61.827 61.827 61.004 0.823 RESID 62 (F): CB 40.216 40.216 38.551 1.665 RESID 62 (F): H 9.192 9.192 8.982 0.210 RESID 63 (G): N 104.854 104.854 107.171 -2.317 RESID 63 (G): C 176.854 176.854 176.011 0.843 RESID 63 (G): CA 47.178 47.178 47.414 -0.236 RESID 63 (G): H 8.316 8.316 8.743 -0.427 RESID 64 (V): N 123.719 123.719 122.892 0.827 RESID 64 (V): HA 3.663 3.663 3.735 -0.072 RESID 64 (V): C 177.644 177.644 177.997 -0.353 RESID 64 (V): CA 67.090 67.090 65.360 1.730 RESID 64 (V): CB 31.367 31.367 31.069 0.298 RESID 64 (V): H 7.759 7.759 7.507 0.252 RESID 65 (L): N 120.099 120.099 121.470 -1.371 RESID 65 (L): HA 3.672 3.672 3.935 -0.263 RESID 65 (L): C 177.636 177.636 178.634 -0.998 RESID 65 (L): CA 58.552 58.552 58.597 -0.045 RESID 65 (L): CB 41.358 41.358 41.757 -0.399 RESID 65 (L): H 7.660 7.660 8.377 -0.717 RESID 66 (L): N 115.733 115.733 118.163 -2.430 RESID 66 (L): HA 3.556 3.556 3.600 -0.044 RESID 66 (L): C 179.729 179.729 178.826 0.903 RESID 66 (L): CA 58.069 58.069 58.035 0.034 RESID 66 (L): CB 41.625 41.625 40.920 0.705 RESID 66 (L): H 8.083 8.083 8.204 -0.121 RESID 67 (K): N 119.120 119.120 119.950 -0.830 RESID 67 (K): HA 3.965 3.965 3.795 0.170 RESID 67 (K): C 179.379 179.379 179.029 0.350 RESID 67 (K): CA 59.227 59.227 59.805 -0.578 RESID 67 (K): CB 32.737 32.737 32.212 0.525 RESID 67 (K): H 7.861 7.861 7.977 -0.116 RESID 68 (E): N 116.924 116.924 118.984 -2.060 RESID 68 (E): HA 4.409 4.409 4.075 0.334 RESID 68 (E): CA 57.712 57.712 58.676 -0.964 RESID 68 (E): CB 29.586 29.586 29.444 0.142 RESID 68 (E): H 8.319 8.319 7.901 0.418 RESID 69 (L): N 120.032 120.032 119.981 0.051 RESID 69 (L): HA 4.107 4.107 3.934 0.173 RESID 69 (L): CA 57.563 57.563 57.541 0.022 RESID 69 (L): CB 41.373 41.373 41.473 -0.100 RESID 69 (L): H 8.233 8.233 8.586 -0.353 RESID 70 (G): N 105.472 105.472 105.402 0.070 RESID 70 (G): C 174.986 174.986 175.812 -0.826 RESID 70 (G): CA 46.704 46.704 46.827 -0.123 RESID 70 (G): H 7.960 7.960 8.572 -0.612 RESID 71 (N): N 118.596 118.596 119.382 -0.786 RESID 71 (N): HA 4.681 4.681 4.830 -0.149 RESID 71 (N): C 176.412 176.412 177.713 -1.301 RESID 71 (N): CA 54.407 54.407 55.169 -0.762 RESID 71 (N): CB 38.729 38.729 38.681 0.048 RESID 71 (N): H 7.857 7.857 7.691 0.166 RESID 72 (K): N 119.973 119.973 120.945 -0.972 RESID 72 (K): HA 4.282 4.282 4.115 0.167 RESID 72 (K): CA 57.338 57.338 58.200 -0.862 RESID 72 (K): CB 32.755 32.755 31.993 0.762 RESID 72 (K): H 8.100 8.100 8.002 0.098 RESID 73 (L): HA 4.281 4.281 4.336 -0.055 RESID 73 (L): CA 55.774 55.774 54.741 1.033 RESID 73 (L): CB 41.983 41.983 42.052 -0.069 N HA C CA CB H RESID 3 (D): ----- 0.169 -0.198 -1.004 0.389 ----- RESID 4 (K): 2.483 -0.203 0.461 1.422 0.926 0.444 RESID 5 (L): 0.251 -0.014 -0.937 0.524 0.322 -0.143 RESID 6 (K): -0.029 0.037 -0.735 -0.539 1.095 0.023 RESID 7 (F): 1.828 -0.125 0.014 -0.208 0.688 -0.294 RESID 8 (E): 0.097 -0.045 0.763 0.582 0.857 -0.463 RESID 9 (I): 0.020 -0.399 -0.885 0.025 -1.592 0.503 RESID 10 (I): 2.467 -0.254 -0.120 -1.571 -1.016 -0.469 RESID 11 (E): -1.276 -0.235 -0.432 0.364 1.412 -0.453 RESID 12 (E): 2.559 0.622 1.137 -2.101 0.008 -0.157 RESID 13 (L): -2.384 0.164 -1.087 1.417 -1.011 -0.599 RESID 14 (I): -2.231 0.072 0.778 1.194 3.095 0.114 RESID 15 (V): 4.327 -0.163 0.318 1.946 -1.144 0.401 RESID 16 (L): -1.580 -0.317 -1.164 0.835 -0.624 0.538 RESID 17 (S): -2.845 -0.027 -0.036 -0.155 -0.938 0.068 RESID 18 (E): -0.587 0.249 -0.924 -0.126 2.567 -0.065 RESID 19 (N): 5.356 0.198 ----- -1.544 -0.431 0.711 RESID 20 (A): -2.676 0.062 1.308 0.433 0.120 0.148 RESID 21 (K): -0.950 0.247 0.099 -0.050 0.672 -0.037 RESID 22 (G): 1.303 ----- 0.878 0.097 ----- 0.530 RESID 23 (W): 0.062 0.010 0.213 2.992 0.211 -0.018 RESID 24 (R): -6.361 0.881 0.146 0.140 4.102 -0.197 RESID 25 (K): -2.321 0.693 0.145 -0.823 -0.042 -0.270 RESID 26 (E): 2.725 0.346 1.159 0.488 -1.040 0.535 RESID 27 (L): -0.826 1.032 -0.266 -0.217 -0.583 -0.042 RESID 28 (N): -0.175 0.140 1.121 -0.285 0.872 1.038 RESID 29 (R): -4.146 0.190 1.055 0.498 0.615 -0.036 RESID 30 (V): 2.790 -0.863 0.302 1.740 1.454 0.479 RESID 31 (S): 5.963 -0.468 -1.254 -0.699 -0.027 -0.231 RESID 32 (W): 4.148 0.587 0.164 -1.901 1.950 0.079 RESID 33 (N): 1.721 -0.108 -0.696 -0.002 0.896 1.005 RESID 34 (D): -1.970 -0.113 ----- 0.814 -0.436 1.038 RESID 35 (A): 0.628 -0.051 0.867 -1.035 -0.095 -0.032 RESID 36 (E): -1.392 -0.351 ----- 2.903 -2.429 0.494 RESID 37 (P): ----- -0.466 -0.252 0.971 0.237 ----- RESID 38 (K): -2.617 0.373 2.118 -0.524 0.678 -0.553 RESID 39 (Y): 0.457 0.043 0.812 2.465 -0.029 0.622 RESID 40 (D): 3.790 0.368 1.214 1.397 3.336 0.556 RESID 41 (I): 0.844 0.899 0.707 0.961 0.454 0.244 RESID 42 (R): -6.099 0.117 ----- 0.081 -2.618 -0.088 RESID 43 (T): ----- 0.646 0.349 1.516 -0.922 ----- RESID 44 (W): -0.332 0.022 -1.276 1.222 2.872 1.148 RESID 45 (S): 1.133 -2.469 ----- -0.937 -1.250 -0.444 RESID 46 (P): ----- -0.430 ----- -0.679 -0.705 ----- RESID 47 (D): ----- -0.130 -0.024 0.197 -0.552 ----- RESID 48 (H): -4.081 -0.493 ----- 3.265 -2.477 0.086 RESID 49 (E): -3.193 0.185 0.213 0.561 0.023 -1.120 RESID 50 (K): 0.002 0.164 ----- -0.571 1.048 0.453 RESID 51 (M): ----- -0.089 ----- 0.576 -1.477 ----- RESID 52 (G): ----- ----- 0.903 -1.266 ----- ----- RESID 53 (K): -3.014 -0.511 0.475 0.778 -0.701 -0.211 RESID 54 (G): 0.358 ----- -2.024 1.891 ----- -0.229 RESID 55 (I): -0.589 0.392 -1.446 -3.636 2.297 0.211 RESID 56 (T): -9.316 0.798 0.663 -3.135 2.611 -0.471 RESID 57 (L): -8.218 0.701 0.493 -0.610 2.691 0.430 RESID 58 (S): -0.261 0.282 -0.579 -0.728 1.713 0.747 RESID 59 (E): -2.070 0.114 0.892 0.094 0.163 0.352 RESID 60 (E): 0.145 0.111 0.832 0.730 0.790 0.003 RESID 61 (E): 0.093 -0.093 -0.283 0.303 1.530 -0.107 RESID 62 (F): -0.660 -0.110 -1.065 0.823 1.665 0.210 RESID 63 (G): -2.317 ----- 0.843 -0.236 ----- -0.427 RESID 64 (V): 0.827 -0.072 -0.353 1.730 0.298 0.252 RESID 65 (L): -1.371 -0.263 -0.998 -0.045 -0.399 -0.717 RESID 66 (L): -2.430 -0.044 0.903 0.034 0.705 -0.121 RESID 67 (K): -0.830 0.170 0.350 -0.578 0.525 -0.116 RESID 68 (E): -2.060 0.334 ----- -0.964 0.142 0.418 RESID 69 (L): 0.051 0.173 ----- 0.022 -0.100 -0.353 RESID 70 (G): 0.070 ----- -0.826 -0.123 ----- -0.612 RESID 71 (N): -0.786 -0.149 -1.301 -0.762 0.048 0.166 RESID 72 (K): -0.972 0.167 ----- -0.862 0.762 0.098 RESID 73 (L): ----- -0.055 ----- 1.033 -0.069 ----- DATA CS_STAT_INFO N RMS: 2.873 ppm Count: 63 Average Difference: 0.579 +/- 2.837 ppm DATA CS_STAT_INFO HA RMS: 0.467 ppm Count: 77 Average Difference: -0.041 +/- 0.468 ppm DATA CS_STAT_INFO C RMS: 0.861 ppm Count: 58 Average Difference: -0.061 +/- 0.866 ppm DATA CS_STAT_INFO CA RMS: 1.258 ppm Count: 72 Average Difference: -0.160 +/- 1.257 ppm DATA CS_STAT_INFO CB RMS: 1.401 ppm Count: 67 Average Difference: -0.356 +/- 1.366 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 63 Average Difference: -0.080 +/- 0.465 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.074 4.074 4.544 -0.470 RESID 2 (A): CA 51.966 51.966 51.472 0.494 RESID 2 (A): CB 19.732 19.732 20.043 -0.311 RESID 3 (D): HA 4.632 4.632 4.512 0.120 RESID 3 (D): C 175.822 175.822 176.307 -0.485 RESID 3 (D): CA 54.440 54.440 55.517 -1.077 RESID 3 (D): CB 41.577 41.577 41.287 0.290 RESID 4 (K): N 121.655 121.655 119.723 1.932 RESID 4 (K): HA 4.379 4.379 4.524 -0.145 RESID 4 (K): C 176.011 176.011 175.456 0.555 RESID 4 (K): CA 56.213 56.213 55.190 1.023 RESID 4 (K): CB 33.407 33.407 31.974 1.433 RESID 4 (K): H 8.394 8.394 7.983 0.411 RESID 5 (L): N 125.369 125.369 124.769 0.600 RESID 5 (L): HA 4.351 4.351 4.346 0.005 RESID 5 (L): C 175.682 175.682 176.689 -1.007 RESID 5 (L): CA 55.117 55.117 54.789 0.328 RESID 5 (L): CB 43.197 43.197 42.956 0.241 RESID 5 (L): H 8.136 8.136 8.202 -0.066 RESID 6 (K): N 126.844 126.844 125.246 1.598 RESID 6 (K): HA 4.451 4.451 4.514 -0.063 RESID 6 (K): C 174.665 174.665 175.343 -0.678 RESID 6 (K): CA 55.974 55.974 56.194 -0.221 RESID 6 (K): CB 34.386 34.386 33.096 1.290 RESID 6 (K): H 8.615 8.615 8.577 0.038 RESID 7 (F): N 119.818 119.818 119.344 0.474 RESID 7 (F): HA 5.343 5.343 5.530 -0.187 RESID 7 (F): C 173.569 173.569 173.838 -0.269 RESID 7 (F): CA 55.813 55.813 55.566 0.246 RESID 7 (F): CB 42.975 42.975 42.539 0.435 RESID 7 (F): H 7.734 7.734 8.236 -0.502 RESID 8 (E): N 119.165 119.165 119.988 -0.823 RESID 8 (E): HA 4.158 4.158 4.288 -0.130 RESID 8 (E): C 175.026 175.026 174.448 0.578 RESID 8 (E): CA 55.221 55.221 54.642 0.579 RESID 8 (E): CB 33.699 33.699 32.571 1.128 RESID 8 (E): H 8.295 8.295 8.839 -0.544 RESID 9 (I): N 127.619 127.619 128.314 -0.695 RESID 9 (I): HA 3.768 3.768 4.267 -0.499 RESID 9 (I): C 174.902 174.902 175.953 -1.051 RESID 9 (I): CA 62.505 62.505 62.690 -0.185 RESID 9 (I): CB 36.094 36.094 37.550 -1.456 RESID 9 (I): H 9.157 9.157 8.756 0.401 RESID 10 (I): N 131.245 131.245 128.942 2.303 RESID 10 (I): HA 3.861 3.861 4.089 -0.228 RESID 10 (I): C 176.247 176.247 176.303 -0.056 RESID 10 (I): CA 60.554 60.554 62.174 -1.620 RESID 10 (I): CB 37.406 37.406 38.391 -0.985 RESID 10 (I): H 8.428 8.428 8.964 -0.536 RESID 11 (E): N 117.669 117.669 118.721 -1.052 RESID 11 (E): HA 4.315 4.315 4.496 -0.181 RESID 11 (E): C 174.155 174.155 174.590 -0.435 RESID 11 (E): CA 55.755 55.755 55.485 0.270 RESID 11 (E): CB 34.386 34.386 32.790 1.596 RESID 11 (E): H 7.551 7.551 7.827 -0.276 RESID 12 (E): N 128.587 128.587 125.671 2.916 RESID 12 (E): HA 5.214 5.214 4.549 0.665 RESID 12 (E): C 176.877 176.877 175.711 1.166 RESID 12 (E): CA 54.801 54.801 57.541 -2.740 RESID 12 (E): CB 30.137 30.137 30.178 -0.041 RESID 12 (E): H 8.762 8.762 8.891 -0.129 RESID 13 (L): N 122.508 122.508 124.490 -1.982 RESID 13 (L): HA 4.872 4.872 4.715 0.157 RESID 13 (L): C 176.060 176.060 177.066 -1.006 RESID 13 (L): CA 57.372 57.372 55.859 1.513 RESID 13 (L): CB 42.284 42.284 43.452 -1.168 RESID 13 (L): H 8.058 8.058 8.610 -0.552 RESID 14 (I): N 115.422 115.422 117.796 -2.374 RESID 14 (I): HA 4.553 4.553 4.438 0.115 RESID 14 (I): C 174.893 174.893 174.049 0.844 RESID 14 (I): CA 60.586 60.586 59.764 0.822 RESID 14 (I): CB 44.329 44.329 41.411 2.918 RESID 14 (I): H 8.450 8.450 8.310 0.140 RESID 15 (V): N 129.108 129.108 126.067 3.041 RESID 15 (V): HA 4.196 4.196 4.431 -0.235 RESID 15 (V): C 175.180 175.180 175.110 0.070 RESID 15 (V): CA 63.288 63.288 61.045 2.243 RESID 15 (V): CB 32.117 32.117 32.610 -0.493 RESID 15 (V): H 8.867 8.867 8.552 0.315 RESID 16 (L): N 127.846 127.846 129.151 -1.305 RESID 16 (L): HA 4.317 4.317 4.621 -0.304 RESID 16 (L): C 176.070 176.070 177.342 -1.272 RESID 16 (L): CA 57.252 57.252 56.412 0.840 RESID 16 (L): CB 42.035 42.035 42.606 -0.571 RESID 16 (L): H 9.555 9.555 8.627 0.928 RESID 17 (S): N 107.073 107.073 110.344 -3.271 RESID 17 (S): HA 4.540 4.540 4.620 -0.080 RESID 17 (S): C 172.277 172.277 172.249 0.028 RESID 17 (S): CA 57.882 57.882 58.042 -0.160 RESID 17 (S): CB 64.046 64.046 65.196 -1.150 RESID 17 (S): H 7.699 7.699 7.910 -0.211 RESID 18 (E): N 119.235 119.235 120.057 -0.822 RESID 18 (E): HA 5.143 5.143 4.855 0.288 RESID 18 (E): C 175.469 175.469 176.184 -0.715 RESID 18 (E): CA 55.248 55.248 55.125 0.123 RESID 18 (E): CB 33.454 33.454 30.860 2.594 RESID 18 (E): H 8.437 8.437 8.515 -0.078 RESID 19 (N): N 123.988 123.988 121.646 2.342 RESID 19 (N): HA 5.097 5.097 4.721 0.376 RESID 19 (N): CA 50.916 50.916 53.298 -2.382 RESID 19 (N): CB 39.482 39.482 39.649 -0.167 RESID 19 (N): H 8.779 8.779 8.446 0.333 RESID 20 (A): N 120.854 120.854 122.487 -1.633 RESID 20 (A): HA 4.239 4.239 4.176 0.063 RESID 20 (A): C 179.032 179.032 178.032 1.000 RESID 20 (A): CA 54.924 54.924 54.245 0.679 RESID 20 (A): CB 18.621 18.621 18.692 -0.071 RESID 20 (A): H 8.616 8.616 8.626 -0.010 RESID 21 (K): N 115.771 115.771 116.574 -0.803 RESID 21 (K): HA 4.497 4.497 4.231 0.266 RESID 21 (K): C 176.615 176.615 176.602 0.013 RESID 21 (K): CA 55.503 55.503 55.281 0.222 RESID 21 (K): CB 32.742 32.742 31.880 0.862 RESID 21 (K): H 7.767 7.767 7.722 0.045 RESID 22 (G): N 107.695 107.695 106.944 0.751 RESID 22 (G): C 174.843 174.843 174.549 0.294 RESID 22 (G): CA 45.297 45.297 45.297 -0.000 RESID 22 (G): H 8.317 8.317 7.810 0.507 RESID 23 (W): N 121.316 121.316 121.231 0.085 RESID 23 (W): HA 4.815 4.815 4.774 0.041 RESID 23 (W): C 176.754 176.754 176.513 0.241 RESID 23 (W): CA 58.291 58.291 54.927 3.364 RESID 23 (W): CB 28.127 28.127 27.916 0.211 RESID 23 (W): H 7.983 7.983 8.005 -0.022 RESID 24 (R): N 120.789 120.789 126.936 -6.147 RESID 24 (R): HA 5.496 5.496 4.918 0.578 RESID 24 (R): C 175.831 175.831 176.082 -0.251 RESID 24 (R): CA 54.755 54.755 54.868 -0.113 RESID 24 (R): CB 33.735 33.735 30.296 3.439 RESID 24 (R): H 9.046 9.046 9.361 -0.315 RESID 25 (K): N 126.507 126.507 129.487 -2.980 RESID 25 (K): HA 5.081 5.081 4.942 0.139 RESID 25 (K): C 175.648 175.648 175.635 0.013 RESID 25 (K): CA 56.071 56.071 56.729 -0.658 RESID 25 (K): CB 32.214 32.214 32.937 -0.723 RESID 25 (K): H 8.526 8.526 8.393 0.133 RESID 26 (E): N 126.009 126.009 124.234 1.775 RESID 26 (E): HA 5.275 5.275 5.146 0.129 RESID 26 (E): C 174.894 174.894 174.252 0.642 RESID 26 (E): CA 55.271 55.271 55.021 0.250 RESID 26 (E): CB 33.781 33.781 34.604 -0.823 RESID 26 (E): H 9.125 9.125 8.969 0.156 RESID 27 (L): N 121.930 121.930 125.211 -3.281 RESID 27 (L): HA 5.788 5.788 4.829 0.959 RESID 27 (L): C 173.941 173.941 174.432 -0.491 RESID 27 (L): CA 53.859 53.859 53.739 0.121 RESID 27 (L): CB 44.020 44.020 43.843 0.177 RESID 27 (L): H 8.938 8.938 9.095 -0.157 RESID 28 (N): N 124.630 124.630 125.300 -0.670 RESID 28 (N): HA 5.411 5.411 5.218 0.193 RESID 28 (N): C 174.366 174.366 173.475 0.891 RESID 28 (N): CA 52.063 52.063 52.281 -0.218 RESID 28 (N): CB 44.430 44.430 43.289 1.141 RESID 28 (N): H 9.345 9.345 8.269 1.076 RESID 29 (R): N 118.443 118.443 123.221 -4.778 RESID 29 (R): HA 5.058 5.058 4.723 0.335 RESID 29 (R): C 175.779 175.779 174.834 0.945 RESID 29 (R): CA 56.091 56.091 56.087 0.004 RESID 29 (R): CB 31.710 31.710 30.923 0.787 RESID 29 (R): H 9.109 9.109 9.087 0.022 RESID 30 (V): N 124.605 124.605 121.267 3.338 RESID 30 (V): HA 4.535 4.535 5.403 -0.868 RESID 30 (V): C 174.775 174.775 174.476 0.299 RESID 30 (V): CA 60.921 60.921 58.869 2.052 RESID 30 (V): CB 37.790 37.790 36.216 1.574 RESID 30 (V): H 9.054 9.054 8.560 0.494 RESID 31 (S): N 120.794 120.794 115.354 5.440 RESID 31 (S): HA 4.652 4.652 5.108 -0.456 RESID 31 (S): C 174.214 174.214 175.544 -1.330 RESID 31 (S): CA 56.279 56.279 56.931 -0.652 RESID 31 (S): CB 64.128 64.128 64.326 -0.199 RESID 31 (S): H 8.667 8.667 8.748 -0.081 RESID 32 (W): N 132.303 132.303 128.000 4.303 RESID 32 (W): HA 5.105 5.105 4.541 0.564 RESID 32 (W): C 177.276 177.276 177.110 0.166 RESID 32 (W): CA 56.198 56.198 58.220 -2.022 RESID 32 (W): CB 29.968 29.968 28.023 1.945 RESID 32 (W): H 9.282 9.282 9.290 -0.008 RESID 33 (N): N 124.979 124.979 123.616 1.363 RESID 33 (N): HA 4.257 4.257 4.386 -0.129 RESID 33 (N): C 174.030 174.030 174.764 -0.734 RESID 33 (N): CA 54.709 54.709 54.786 -0.077 RESID 33 (N): CB 37.921 37.921 36.926 0.995 RESID 33 (N): H 9.813 9.813 8.820 0.993 RESID 34 (D): N 111.880 111.880 113.428 -1.548 RESID 34 (D): HA 4.126 4.126 4.235 -0.109 RESID 34 (D): CA 56.130 56.130 55.517 0.613 RESID 34 (D): CB 39.760 39.760 40.434 -0.674 RESID 34 (D): H 9.251 9.251 8.199 1.052 RESID 35 (A): N 121.811 121.811 121.576 0.235 RESID 35 (A): HA 4.477 4.477 4.452 0.025 RESID 35 (A): C 177.778 177.778 177.210 0.568 RESID 35 (A): CA 51.528 51.528 52.798 -1.270 RESID 35 (A): CB 20.445 20.445 20.280 0.165 RESID 35 (A): H 7.625 7.625 7.795 -0.170 RESID 36 (E): N 121.068 121.068 121.512 -0.444 RESID 36 (E): HA 4.390 4.390 4.759 -0.369 RESID 36 (E): CA 55.276 55.276 52.201 3.075 RESID 36 (E): CB 28.575 28.575 31.259 -2.684 RESID 36 (E): H 8.658 8.658 8.148 0.510 RESID 37 (P): HA 4.289 4.289 4.796 -0.507 RESID 37 (P): C 175.799 175.799 176.035 -0.236 RESID 37 (P): CA 63.105 63.105 62.080 1.025 RESID 37 (P): CB 32.076 32.076 31.973 0.103 RESID 38 (K): N 120.881 120.881 123.095 -2.214 RESID 38 (K): HA 4.700 4.700 4.388 0.312 RESID 38 (K): C 176.906 176.906 174.714 2.192 RESID 38 (K): CA 54.399 54.399 54.513 -0.114 RESID 38 (K): CB 37.217 37.217 36.487 0.730 RESID 38 (K): H 8.316 8.316 8.875 -0.559 RESID 39 (Y): N 119.792 119.792 118.392 1.400 RESID 39 (Y): HA 4.636 4.636 4.536 0.100 RESID 39 (Y): C 175.834 175.834 174.780 1.054 RESID 39 (Y): CA 60.228 60.228 57.448 2.780 RESID 39 (Y): CB 38.683 38.683 38.961 -0.278 RESID 39 (Y): H 8.508 8.508 7.754 0.754 RESID 40 (D): N 126.502 126.502 122.742 3.760 RESID 40 (D): HA 5.597 5.597 5.305 0.292 RESID 40 (D): C 175.283 175.283 174.103 1.180 RESID 40 (D): CA 55.053 55.053 53.695 1.358 RESID 40 (D): CB 48.656 48.656 45.286 3.370 RESID 40 (D): H 9.219 9.219 8.355 0.864 RESID 41 (I): N 125.910 125.910 125.234 0.676 RESID 41 (I): HA 5.722 5.722 4.999 0.723 RESID 41 (I): C 174.167 174.167 173.690 0.477 RESID 41 (I): CA 60.734 60.734 59.873 0.861 RESID 41 (I): CB 40.198 40.198 39.830 0.368 RESID 41 (I): H 8.972 8.972 8.645 0.327 RESID 42 (R): N 120.300 120.300 127.072 -6.772 RESID 42 (R): HA 4.716 4.716 4.721 -0.005 RESID 42 (R): CA 54.826 54.826 54.572 0.254 RESID 42 (R): CB 32.665 32.665 35.380 -2.715 RESID 42 (R): H 8.320 8.320 8.787 -0.467 RESID 43 (T): HA 5.585 5.585 5.323 0.262 RESID 43 (T): C 173.294 173.294 173.603 -0.309 RESID 43 (T): CA 60.847 60.847 60.515 0.332 RESID 43 (T): CB 69.961 69.961 70.348 -0.387 RESID 44 (W): N 122.747 122.747 123.774 -1.027 RESID 44 (W): HA 4.945 4.945 4.844 0.101 RESID 44 (W): C 175.056 175.056 175.737 -0.681 RESID 44 (W): CA 56.107 56.107 56.039 0.068 RESID 44 (W): CB 34.506 34.506 33.581 0.925 RESID 44 (W): H 9.180 9.180 8.900 0.280 RESID 45 (S): N 117.385 117.385 116.662 0.723 RESID 45 (S): HA 2.300 2.300 4.938 -2.638 RESID 45 (S): CA 56.481 56.481 56.722 -0.241 RESID 45 (S): CB 60.743 60.743 62.438 -1.695 RESID 45 (S): H 7.879 7.879 8.497 -0.618 RESID 46 (P): HA 4.104 4.104 4.513 -0.409 RESID 46 (P): CA 64.990 64.990 65.323 -0.333 RESID 46 (P): CB 31.272 31.272 31.920 -0.648 RESID 47 (D): HA 4.520 4.520 4.737 -0.217 RESID 47 (D): C 175.629 175.629 175.198 0.431 RESID 47 (D): CA 53.453 53.453 53.119 0.334 RESID 47 (D): CB 40.239 40.239 40.895 -0.656 RESID 48 (H): N 111.320 111.320 116.083 -4.763 RESID 48 (H): HA 3.916 3.916 4.490 -0.574 RESID 48 (H): CA 60.347 60.347 57.843 2.505 RESID 48 (H): CB 25.499 25.499 27.836 -2.337 RESID 48 (H): H 8.269 8.269 8.279 -0.010 RESID 49 (E): N 114.659 114.659 115.648 -0.989 RESID 49 (E): HA 4.447 4.447 4.411 0.036 RESID 49 (E): C 176.394 176.394 176.010 0.384 RESID 49 (E): CA 57.940 57.940 58.157 -0.217 RESID 49 (E): CB 30.641 30.641 31.582 -0.942 RESID 49 (E): H 7.381 7.381 8.467 -1.086 RESID 50 (K): N 118.126 118.126 118.095 0.031 RESID 50 (K): HA 4.665 4.665 4.690 -0.025 RESID 50 (K): CA 54.431 54.431 54.305 0.126 RESID 50 (K): CB 36.543 36.543 36.454 0.089 RESID 50 (K): H 8.067 8.067 8.026 0.041 RESID 51 (M): HA 4.936 4.936 4.563 0.373 RESID 51 (M): CA 54.048 54.048 53.126 0.922 RESID 51 (M): CB 33.768 33.768 35.261 -1.493 RESID 52 (G): C 173.534 173.534 172.159 1.375 RESID 52 (G): CA 43.060 43.060 44.046 -0.986 RESID 53 (K): N 118.012 118.012 119.490 -1.478 RESID 53 (K): HA 4.155 4.155 4.454 -0.299 RESID 53 (K): C 176.818 176.818 175.710 1.108 RESID 53 (K): CA 56.478 56.478 55.654 0.824 RESID 53 (K): CB 33.117 33.117 33.945 -0.828 RESID 53 (K): H 8.132 8.132 8.149 -0.017 RESID 54 (G): N 109.836 109.836 108.070 1.766 RESID 54 (G): C 170.848 170.848 172.984 -2.136 RESID 54 (G): CA 46.701 46.701 44.533 2.168 RESID 54 (G): H 8.079 8.079 8.108 -0.029 RESID 55 (I): N 119.382 119.382 121.660 -2.278 RESID 55 (I): HA 4.956 4.956 4.590 0.366 RESID 55 (I): C 171.737 171.737 173.726 -1.989 RESID 55 (I): CA 57.059 57.059 60.581 -3.522 RESID 55 (I): CB 44.241 44.241 41.331 2.909 RESID 55 (I): H 8.661 8.661 8.401 0.260 RESID 56 (T): N 113.795 113.795 122.792 -8.997 RESID 56 (T): HA 5.607 5.607 4.864 0.743 RESID 56 (T): C 174.417 174.417 173.638 0.779 RESID 56 (T): CA 59.098 59.098 61.680 -2.582 RESID 56 (T): CB 72.153 72.153 70.214 1.939 RESID 56 (T): H 7.916 7.916 8.395 -0.479 RESID 57 (L): N 121.044 121.044 127.264 -6.220 RESID 57 (L): HA 5.311 5.311 4.943 0.368 RESID 57 (L): C 176.150 176.150 175.584 0.566 RESID 57 (L): CA 53.264 53.264 53.743 -0.479 RESID 57 (L): CB 45.901 45.901 45.258 0.643 RESID 57 (L): H 9.421 9.421 9.154 0.267 RESID 58 (S): N 119.548 119.548 119.383 0.165 RESID 58 (S): HA 4.734 4.734 4.433 0.301 RESID 58 (S): C 174.786 174.786 175.304 -0.518 RESID 58 (S): CA 56.948 56.948 57.938 -0.990 RESID 58 (S): CB 65.726 65.726 63.853 1.873 RESID 58 (S): H 9.771 9.771 9.685 0.086 RESID 59 (E): N 120.827 120.827 123.382 -2.555 RESID 59 (E): HA 4.319 4.319 4.217 0.102 RESID 59 (E): C 179.806 179.806 178.952 0.854 RESID 59 (E): CA 60.913 60.913 60.728 0.185 RESID 59 (E): CB 29.538 29.538 29.313 0.225 RESID 59 (E): H 9.394 9.394 8.990 0.404 RESID 60 (E): N 119.587 119.587 119.460 0.127 RESID 60 (E): HA 4.188 4.188 4.124 0.064 RESID 60 (E): C 179.686 179.686 178.829 0.857 RESID 60 (E): CA 60.279 60.279 59.513 0.766 RESID 60 (E): CB 29.559 29.559 28.747 0.812 RESID 60 (E): H 8.905 8.905 8.854 0.051 RESID 61 (E): N 120.145 120.145 120.010 0.135 RESID 61 (E): HA 4.037 4.037 4.103 -0.066 RESID 61 (E): C 178.530 178.530 178.962 -0.432 RESID 61 (E): CA 59.118 59.118 58.911 0.207 RESID 61 (E): CB 30.976 30.976 29.314 1.662 RESID 61 (E): H 8.013 8.013 8.408 -0.395 RESID 62 (F): N 119.925 119.925 120.644 -0.719 RESID 62 (F): HA 3.927 3.927 4.132 -0.205 RESID 62 (F): C 176.783 176.783 177.529 -0.746 RESID 62 (F): CA 61.827 61.827 61.272 0.555 RESID 62 (F): CB 40.216 40.216 38.914 1.302 RESID 62 (F): H 9.192 9.192 8.930 0.262 RESID 63 (G): N 104.854 104.854 107.496 -2.642 RESID 63 (G): C 176.854 176.854 176.087 0.767 RESID 63 (G): CA 47.178 47.178 47.470 -0.292 RESID 63 (G): H 8.316 8.316 8.563 -0.247 RESID 64 (V): N 123.719 123.719 122.850 0.869 RESID 64 (V): HA 3.663 3.663 3.718 -0.055 RESID 64 (V): C 177.644 177.644 177.865 -0.221 RESID 64 (V): CA 67.090 67.090 65.831 1.259 RESID 64 (V): CB 31.367 31.367 31.050 0.317 RESID 64 (V): H 7.759 7.759 7.765 -0.006 RESID 65 (L): N 120.099 120.099 121.392 -1.293 RESID 65 (L): HA 3.672 3.672 3.930 -0.258 RESID 65 (L): C 177.636 177.636 178.660 -1.024 RESID 65 (L): CA 58.552 58.552 58.446 0.106 RESID 65 (L): CB 41.358 41.358 41.757 -0.399 RESID 65 (L): H 7.660 7.660 7.906 -0.246 RESID 66 (L): N 115.733 115.733 118.043 -2.310 RESID 66 (L): HA 3.556 3.556 3.636 -0.080 RESID 66 (L): C 179.729 179.729 178.846 0.883 RESID 66 (L): CA 58.069 58.069 58.027 0.042 RESID 66 (L): CB 41.625 41.625 40.864 0.761 RESID 66 (L): H 8.083 8.083 8.204 -0.121 RESID 67 (K): N 119.120 119.120 120.077 -0.957 RESID 67 (K): HA 3.965 3.965 3.802 0.163 RESID 67 (K): C 179.379 179.379 179.053 0.326 RESID 67 (K): CA 59.227 59.227 59.837 -0.610 RESID 67 (K): CB 32.737 32.737 32.229 0.508 RESID 67 (K): H 7.861 7.861 8.258 -0.397 RESID 68 (E): N 116.924 116.924 118.821 -1.897 RESID 68 (E): HA 4.409 4.409 4.099 0.310 RESID 68 (E): CA 57.712 57.712 58.443 -0.730 RESID 68 (E): CB 29.586 29.586 29.444 0.142 RESID 68 (E): H 8.319 8.319 7.899 0.420 RESID 69 (L): N 120.032 120.032 120.075 -0.043 RESID 69 (L): HA 4.107 4.107 3.949 0.158 RESID 69 (L): CA 57.563 57.563 57.547 0.016 RESID 69 (L): CB 41.373 41.373 41.504 -0.131 RESID 69 (L): H 8.233 8.233 8.517 -0.284 RESID 70 (G): N 105.472 105.472 105.677 -0.205 RESID 70 (G): C 174.986 174.986 175.537 -0.551 RESID 70 (G): CA 46.704 46.704 46.816 -0.112 RESID 70 (G): H 7.960 7.960 8.568 -0.608 RESID 71 (N): N 118.596 118.596 119.322 -0.726 RESID 71 (N): HA 4.681 4.681 4.761 -0.080 RESID 71 (N): C 176.412 176.412 177.810 -1.398 RESID 71 (N): CA 54.407 54.407 55.178 -0.771 RESID 71 (N): CB 38.729 38.729 38.565 0.164 RESID 71 (N): H 7.857 7.857 7.670 0.187 RESID 72 (K): N 119.973 119.973 119.988 -0.015 RESID 72 (K): HA 4.282 4.282 4.140 0.142 RESID 72 (K): CA 57.338 57.338 58.227 -0.889 RESID 72 (K): CB 32.755 32.755 32.195 0.560 RESID 72 (K): H 8.100 8.100 7.962 0.138 RESID 73 (L): HA 4.281 4.281 4.290 -0.009 RESID 73 (L): CA 55.774 55.774 54.967 0.807 RESID 73 (L): CB 41.983 41.983 42.183 -0.200 N HA C CA CB H RESID 3 (D): ----- 0.120 -0.485 -1.077 0.290 ----- RESID 4 (K): 1.932 -0.145 0.555 1.023 1.433 0.411 RESID 5 (L): 0.600 0.005 -1.007 0.328 0.241 -0.066 RESID 6 (K): 1.598 -0.063 -0.678 -0.221 1.290 0.038 RESID 7 (F): 0.474 -0.187 -0.269 0.246 0.435 -0.502 RESID 8 (E): -0.823 -0.130 0.578 0.579 1.128 -0.544 RESID 9 (I): -0.695 -0.499 -1.051 -0.185 -1.456 0.401 RESID 10 (I): 2.303 -0.228 -0.056 -1.620 -0.985 -0.536 RESID 11 (E): -1.052 -0.181 -0.435 0.270 1.596 -0.276 RESID 12 (E): 2.916 0.665 1.166 -2.740 -0.041 -0.129 RESID 13 (L): -1.982 0.157 -1.006 1.513 -1.168 -0.552 RESID 14 (I): -2.374 0.115 0.844 0.822 2.918 0.140 RESID 15 (V): 3.041 -0.235 0.070 2.243 -0.493 0.315 RESID 16 (L): -1.305 -0.304 -1.272 0.840 -0.571 0.928 RESID 17 (S): -3.271 -0.080 0.028 -0.160 -1.150 -0.211 RESID 18 (E): -0.822 0.288 -0.715 0.123 2.594 -0.078 RESID 19 (N): 2.342 0.376 ----- -2.382 -0.167 0.333 RESID 20 (A): -1.633 0.063 1.000 0.679 -0.071 -0.010 RESID 21 (K): -0.803 0.266 0.013 0.222 0.862 0.045 RESID 22 (G): 0.751 ----- 0.294 -0.000 ----- 0.507 RESID 23 (W): 0.085 0.041 0.241 3.364 0.211 -0.022 RESID 24 (R): -6.147 0.578 -0.251 -0.113 3.439 -0.315 RESID 25 (K): -2.980 0.139 0.013 -0.658 -0.723 0.133 RESID 26 (E): 1.775 0.129 0.642 0.250 -0.823 0.156 RESID 27 (L): -3.281 0.959 -0.491 0.121 0.177 -0.157 RESID 28 (N): -0.670 0.193 0.891 -0.218 1.141 1.076 RESID 29 (R): -4.778 0.335 0.945 0.004 0.787 0.022 RESID 30 (V): 3.338 -0.868 0.299 2.052 1.574 0.494 RESID 31 (S): 5.440 -0.456 -1.330 -0.652 -0.199 -0.081 RESID 32 (W): 4.303 0.564 0.166 -2.022 1.945 -0.008 RESID 33 (N): 1.363 -0.129 -0.734 -0.077 0.995 0.993 RESID 34 (D): -1.548 -0.109 ----- 0.613 -0.674 1.052 RESID 35 (A): 0.235 0.025 0.568 -1.270 0.165 -0.170 RESID 36 (E): -0.444 -0.369 ----- 3.075 -2.684 0.510 RESID 37 (P): ----- -0.507 -0.236 1.025 0.103 ----- RESID 38 (K): -2.214 0.312 2.192 -0.114 0.730 -0.559 RESID 39 (Y): 1.400 0.100 1.054 2.780 -0.278 0.754 RESID 40 (D): 3.760 0.292 1.180 1.358 3.370 0.864 RESID 41 (I): 0.676 0.723 0.477 0.861 0.368 0.327 RESID 42 (R): -6.772 -0.005 ----- 0.254 -2.715 -0.467 RESID 43 (T): ----- 0.262 -0.309 0.332 -0.387 ----- RESID 44 (W): -1.027 0.101 -0.681 0.068 0.925 0.280 RESID 45 (S): 0.723 -2.638 ----- -0.241 -1.695 -0.618 RESID 46 (P): ----- -0.409 ----- -0.333 -0.648 ----- RESID 47 (D): ----- -0.217 0.431 0.334 -0.656 ----- RESID 48 (H): -4.763 -0.574 ----- 2.505 -2.337 -0.010 RESID 49 (E): -0.989 0.036 0.384 -0.217 -0.942 -1.086 RESID 50 (K): 0.031 -0.025 ----- 0.126 0.089 0.041 RESID 51 (M): ----- 0.373 ----- 0.922 -1.493 ----- RESID 52 (G): ----- ----- 1.375 -0.986 ----- ----- RESID 53 (K): -1.478 -0.299 1.108 0.824 -0.828 -0.017 RESID 54 (G): 1.766 ----- -2.136 2.168 ----- -0.029 RESID 55 (I): -2.278 0.366 -1.989 -3.522 2.909 0.260 RESID 56 (T): -8.997 0.743 0.779 -2.582 1.939 -0.479 RESID 57 (L): -6.220 0.368 0.566 -0.479 0.643 0.267 RESID 58 (S): 0.165 0.301 -0.518 -0.990 1.873 0.086 RESID 59 (E): -2.555 0.102 0.854 0.185 0.225 0.404 RESID 60 (E): 0.127 0.064 0.857 0.766 0.812 0.051 RESID 61 (E): 0.135 -0.066 -0.432 0.207 1.662 -0.395 RESID 62 (F): -0.719 -0.205 -0.746 0.555 1.302 0.262 RESID 63 (G): -2.642 ----- 0.767 -0.292 ----- -0.247 RESID 64 (V): 0.869 -0.055 -0.221 1.259 0.317 -0.006 RESID 65 (L): -1.293 -0.258 -1.024 0.106 -0.399 -0.246 RESID 66 (L): -2.310 -0.080 0.883 0.042 0.761 -0.121 RESID 67 (K): -0.957 0.163 0.326 -0.610 0.508 -0.397 RESID 68 (E): -1.897 0.310 ----- -0.730 0.142 0.420 RESID 69 (L): -0.043 0.158 ----- 0.016 -0.131 -0.284 RESID 70 (G): -0.205 ----- -0.551 -0.112 ----- -0.608 RESID 71 (N): -0.726 -0.080 -1.398 -0.771 0.164 0.187 RESID 72 (K): -0.015 0.142 ----- -0.889 0.560 0.138 RESID 73 (L): ----- -0.009 ----- 0.807 -0.200 ----- DATA CS_STAT_INFO N RMS: 2.706 ppm Count: 63 Average Difference: 0.644 +/- 2.650 ppm DATA CS_STAT_INFO HA RMS: 0.452 ppm Count: 77 Average Difference: -0.019 +/- 0.454 ppm DATA CS_STAT_INFO C RMS: 0.867 ppm Count: 58 Average Difference: -0.026 +/- 0.874 ppm DATA CS_STAT_INFO CA RMS: 1.244 ppm Count: 72 Average Difference: -0.140 +/- 1.245 ppm DATA CS_STAT_INFO CB RMS: 1.319 ppm Count: 67 Average Difference: -0.275 +/- 1.300 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 63 Average Difference: -0.042 +/- 0.443 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.074 4.074 4.505 -0.431 RESID 2 (A): CA 51.966 51.966 51.587 0.378 RESID 2 (A): CB 19.732 19.732 20.038 -0.306 RESID 3 (D): HA 4.632 4.632 4.497 0.135 RESID 3 (D): C 175.822 175.822 176.139 -0.317 RESID 3 (D): CA 54.440 54.440 55.518 -1.078 RESID 3 (D): CB 41.577 41.577 41.282 0.295 RESID 4 (K): N 121.655 121.655 119.414 2.241 RESID 4 (K): HA 4.379 4.379 4.534 -0.155 RESID 4 (K): C 176.011 176.011 175.332 0.679 RESID 4 (K): CA 56.213 56.213 55.126 1.087 RESID 4 (K): CB 33.407 33.407 32.399 1.008 RESID 4 (K): H 8.394 8.394 7.888 0.506 RESID 5 (L): N 125.369 125.369 124.821 0.548 RESID 5 (L): HA 4.351 4.351 4.397 -0.046 RESID 5 (L): C 175.682 175.682 176.553 -0.871 RESID 5 (L): CA 55.117 55.117 54.593 0.524 RESID 5 (L): CB 43.197 43.197 43.095 0.102 RESID 5 (L): H 8.136 8.136 8.262 -0.126 RESID 6 (K): N 126.844 126.844 125.376 1.468 RESID 6 (K): HA 4.451 4.451 4.564 -0.113 RESID 6 (K): C 174.665 174.665 175.380 -0.715 RESID 6 (K): CA 55.974 55.974 56.045 -0.071 RESID 6 (K): CB 34.386 34.386 33.156 1.230 RESID 6 (K): H 8.615 8.615 8.529 0.086 RESID 7 (F): N 119.818 119.818 119.976 -0.158 RESID 7 (F): HA 5.343 5.343 5.489 -0.146 RESID 7 (F): C 173.569 173.569 173.957 -0.388 RESID 7 (F): CA 55.813 55.813 55.491 0.322 RESID 7 (F): CB 42.975 42.975 42.518 0.457 RESID 7 (F): H 7.734 7.734 8.290 -0.556 RESID 8 (E): N 119.165 119.165 119.643 -0.478 RESID 8 (E): HA 4.158 4.158 4.285 -0.127 RESID 8 (E): C 175.026 175.026 174.425 0.601 RESID 8 (E): CA 55.221 55.221 54.732 0.489 RESID 8 (E): CB 33.699 33.699 32.392 1.307 RESID 8 (E): H 8.295 8.295 8.862 -0.567 RESID 9 (I): N 127.619 127.619 127.894 -0.275 RESID 9 (I): HA 3.768 3.768 4.169 -0.401 RESID 9 (I): C 174.902 174.902 175.673 -0.771 RESID 9 (I): CA 62.505 62.505 61.963 0.542 RESID 9 (I): CB 36.094 36.094 37.440 -1.346 RESID 9 (I): H 9.157 9.157 8.664 0.493 RESID 10 (I): N 131.245 131.245 128.663 2.582 RESID 10 (I): HA 3.861 3.861 4.033 -0.172 RESID 10 (I): C 176.247 176.247 176.698 -0.451 RESID 10 (I): CA 60.554 60.554 62.157 -1.603 RESID 10 (I): CB 37.406 37.406 38.298 -0.892 RESID 10 (I): H 8.428 8.428 8.811 -0.383 RESID 11 (E): N 117.669 117.669 117.597 0.072 RESID 11 (E): HA 4.315 4.315 4.543 -0.228 RESID 11 (E): C 174.155 174.155 174.391 -0.236 RESID 11 (E): CA 55.755 55.755 55.431 0.324 RESID 11 (E): CB 34.386 34.386 32.499 1.887 RESID 11 (E): H 7.551 7.551 7.916 -0.365 RESID 12 (E): N 128.587 128.587 125.208 3.379 RESID 12 (E): HA 5.214 5.214 4.408 0.806 RESID 12 (E): C 176.877 176.877 175.925 0.952 RESID 12 (E): CA 54.801 54.801 57.132 -2.331 RESID 12 (E): CB 30.137 30.137 30.132 0.005 RESID 12 (E): H 8.762 8.762 8.812 -0.050 RESID 13 (L): N 122.508 122.508 122.295 0.213 RESID 13 (L): HA 4.872 4.872 4.485 0.387 RESID 13 (L): C 176.060 176.060 177.030 -0.970 RESID 13 (L): CA 57.372 57.372 55.514 1.858 RESID 13 (L): CB 42.284 42.284 43.324 -1.040 RESID 13 (L): H 8.058 8.058 8.356 -0.298 RESID 14 (I): N 115.422 115.422 117.878 -2.456 RESID 14 (I): HA 4.553 4.553 4.469 0.084 RESID 14 (I): C 174.893 174.893 174.200 0.693 RESID 14 (I): CA 60.586 60.586 59.458 1.128 RESID 14 (I): CB 44.329 44.329 41.282 3.047 RESID 14 (I): H 8.450 8.450 8.298 0.152 RESID 15 (V): N 129.108 129.108 126.145 2.963 RESID 15 (V): HA 4.196 4.196 4.418 -0.222 RESID 15 (V): C 175.180 175.180 175.066 0.114 RESID 15 (V): CA 63.288 63.288 60.583 2.705 RESID 15 (V): CB 32.117 32.117 33.385 -1.268 RESID 15 (V): H 8.867 8.867 8.414 0.453 RESID 16 (L): N 127.846 127.846 129.769 -1.923 RESID 16 (L): HA 4.317 4.317 4.632 -0.315 RESID 16 (L): C 176.070 176.070 176.856 -0.786 RESID 16 (L): CA 57.252 57.252 55.835 1.417 RESID 16 (L): CB 42.035 42.035 42.665 -0.630 RESID 16 (L): H 9.555 9.555 8.966 0.589 RESID 17 (S): N 107.073 107.073 109.427 -2.354 RESID 17 (S): HA 4.540 4.540 4.588 -0.048 RESID 17 (S): C 172.277 172.277 172.325 -0.048 RESID 17 (S): CA 57.882 57.882 57.946 -0.064 RESID 17 (S): CB 64.046 64.046 64.727 -0.681 RESID 17 (S): H 7.699 7.699 8.023 -0.324 RESID 18 (E): N 119.235 119.235 119.606 -0.371 RESID 18 (E): HA 5.143 5.143 5.065 0.078 RESID 18 (E): C 175.469 175.469 176.359 -0.890 RESID 18 (E): CA 55.248 55.248 55.189 0.059 RESID 18 (E): CB 33.454 33.454 31.187 2.267 RESID 18 (E): H 8.437 8.437 8.470 -0.033 RESID 19 (N): N 123.988 123.988 121.389 2.599 RESID 19 (N): HA 5.097 5.097 4.793 0.304 RESID 19 (N): CA 50.916 50.916 53.076 -2.160 RESID 19 (N): CB 39.482 39.482 39.080 0.402 RESID 19 (N): H 8.779 8.779 8.432 0.347 RESID 20 (A): N 120.854 120.854 122.362 -1.508 RESID 20 (A): HA 4.239 4.239 4.127 0.112 RESID 20 (A): C 179.032 179.032 177.958 1.074 RESID 20 (A): CA 54.924 54.924 54.372 0.552 RESID 20 (A): CB 18.621 18.621 18.507 0.114 RESID 20 (A): H 8.616 8.616 8.573 0.043 RESID 21 (K): N 115.771 115.771 116.608 -0.837 RESID 21 (K): HA 4.497 4.497 4.207 0.290 RESID 21 (K): C 176.615 176.615 176.811 -0.196 RESID 21 (K): CA 55.503 55.503 55.240 0.263 RESID 21 (K): CB 32.742 32.742 31.590 1.152 RESID 21 (K): H 7.767 7.767 7.715 0.052 RESID 22 (G): N 107.695 107.695 106.804 0.891 RESID 22 (G): C 174.843 174.843 173.967 0.876 RESID 22 (G): CA 45.297 45.297 45.245 0.052 RESID 22 (G): H 8.317 8.317 7.859 0.458 RESID 23 (W): N 121.316 121.316 121.004 0.312 RESID 23 (W): HA 4.815 4.815 4.875 -0.060 RESID 23 (W): C 176.754 176.754 176.392 0.362 RESID 23 (W): CA 58.291 58.291 54.892 3.399 RESID 23 (W): CB 28.127 28.127 28.044 0.083 RESID 23 (W): H 7.983 7.983 7.999 -0.016 RESID 24 (R): N 120.789 120.789 126.868 -6.079 RESID 24 (R): HA 5.496 5.496 4.976 0.519 RESID 24 (R): C 175.831 175.831 176.113 -0.282 RESID 24 (R): CA 54.755 54.755 54.379 0.376 RESID 24 (R): CB 33.735 33.735 30.138 3.597 RESID 24 (R): H 9.046 9.046 9.352 -0.306 RESID 25 (K): N 126.507 126.507 129.257 -2.750 RESID 25 (K): HA 5.081 5.081 4.824 0.257 RESID 25 (K): C 175.648 175.648 175.666 -0.018 RESID 25 (K): CA 56.071 56.071 57.003 -0.932 RESID 25 (K): CB 32.214 32.214 32.755 -0.541 RESID 25 (K): H 8.526 8.526 8.529 -0.003 RESID 26 (E): N 126.009 126.009 123.959 2.050 RESID 26 (E): HA 5.275 5.275 5.106 0.169 RESID 26 (E): C 174.894 174.894 174.227 0.667 RESID 26 (E): CA 55.271 55.271 55.105 0.166 RESID 26 (E): CB 33.781 33.781 34.623 -0.842 RESID 26 (E): H 9.125 9.125 9.229 -0.104 RESID 27 (L): N 121.930 121.930 124.895 -2.965 RESID 27 (L): HA 5.788 5.788 4.898 0.890 RESID 27 (L): C 173.941 173.941 174.434 -0.493 RESID 27 (L): CA 53.859 53.859 53.864 -0.005 RESID 27 (L): CB 44.020 44.020 44.302 -0.282 RESID 27 (L): H 8.938 8.938 9.081 -0.143 RESID 28 (N): N 124.630 124.630 125.082 -0.452 RESID 28 (N): HA 5.411 5.411 5.228 0.183 RESID 28 (N): C 174.366 174.366 173.302 1.064 RESID 28 (N): CA 52.063 52.063 52.137 -0.074 RESID 28 (N): CB 44.430 44.430 43.227 1.203 RESID 28 (N): H 9.345 9.345 8.222 1.123 RESID 29 (R): N 118.443 118.443 121.990 -3.547 RESID 29 (R): HA 5.058 5.058 4.909 0.149 RESID 29 (R): C 175.779 175.779 174.666 1.113 RESID 29 (R): CA 56.091 56.091 55.677 0.414 RESID 29 (R): CB 31.710 31.710 31.146 0.564 RESID 29 (R): H 9.109 9.109 8.931 0.178 RESID 30 (V): N 124.605 124.605 121.992 2.613 RESID 30 (V): HA 4.535 4.535 5.401 -0.866 RESID 30 (V): C 174.775 174.775 174.311 0.464 RESID 30 (V): CA 60.921 60.921 59.416 1.505 RESID 30 (V): CB 37.790 37.790 36.416 1.375 RESID 30 (V): H 9.054 9.054 8.693 0.361 RESID 31 (S): N 120.794 120.794 115.582 5.212 RESID 31 (S): HA 4.652 4.652 5.063 -0.411 RESID 31 (S): C 174.214 174.214 175.253 -1.039 RESID 31 (S): CA 56.279 56.279 57.165 -0.886 RESID 31 (S): CB 64.128 64.128 64.087 0.041 RESID 31 (S): H 8.667 8.667 8.707 -0.040 RESID 32 (W): N 132.303 132.303 127.866 4.437 RESID 32 (W): HA 5.105 5.105 4.519 0.586 RESID 32 (W): C 177.276 177.276 177.133 0.143 RESID 32 (W): CA 56.198 56.198 58.169 -1.971 RESID 32 (W): CB 29.968 29.968 28.108 1.860 RESID 32 (W): H 9.282 9.282 9.104 0.178 RESID 33 (N): N 124.979 124.979 123.662 1.317 RESID 33 (N): HA 4.257 4.257 4.381 -0.124 RESID 33 (N): C 174.030 174.030 174.769 -0.739 RESID 33 (N): CA 54.709 54.709 54.725 -0.016 RESID 33 (N): CB 37.921 37.921 36.904 1.017 RESID 33 (N): H 9.813 9.813 8.827 0.986 RESID 34 (D): N 111.880 111.880 113.125 -1.245 RESID 34 (D): HA 4.126 4.126 4.230 -0.104 RESID 34 (D): CA 56.130 56.130 55.466 0.664 RESID 34 (D): CB 39.760 39.760 40.421 -0.661 RESID 34 (D): H 9.251 9.251 8.200 1.051 RESID 35 (A): N 121.811 121.811 121.377 0.434 RESID 35 (A): HA 4.477 4.477 4.492 -0.015 RESID 35 (A): C 177.778 177.778 176.974 0.804 RESID 35 (A): CA 51.528 51.528 52.656 -1.128 RESID 35 (A): CB 20.445 20.445 20.406 0.039 RESID 35 (A): H 7.625 7.625 7.770 -0.145 RESID 36 (E): N 121.068 121.068 121.405 -0.337 RESID 36 (E): HA 4.390 4.390 4.767 -0.377 RESID 36 (E): CA 55.276 55.276 52.024 3.252 RESID 36 (E): CB 28.575 28.575 31.124 -2.549 RESID 36 (E): H 8.658 8.658 8.422 0.236 RESID 37 (P): HA 4.289 4.289 4.644 -0.355 RESID 37 (P): C 175.799 175.799 175.933 -0.134 RESID 37 (P): CA 63.105 63.105 62.477 0.628 RESID 37 (P): CB 32.076 32.076 32.280 -0.204 RESID 38 (K): N 120.881 120.881 122.994 -2.113 RESID 38 (K): HA 4.700 4.700 4.346 0.354 RESID 38 (K): C 176.906 176.906 174.526 2.380 RESID 38 (K): CA 54.399 54.399 54.943 -0.544 RESID 38 (K): CB 37.217 37.217 36.525 0.692 RESID 38 (K): H 8.316 8.316 8.815 -0.499 RESID 39 (Y): N 119.792 119.792 118.445 1.347 RESID 39 (Y): HA 4.636 4.636 4.911 -0.275 RESID 39 (Y): C 175.834 175.834 174.850 0.984 RESID 39 (Y): CA 60.228 60.228 56.941 3.287 RESID 39 (Y): CB 38.683 38.683 39.181 -0.498 RESID 39 (Y): H 8.508 8.508 7.755 0.753 RESID 40 (D): N 126.502 126.502 122.832 3.670 RESID 40 (D): HA 5.597 5.597 5.366 0.231 RESID 40 (D): C 175.283 175.283 174.068 1.215 RESID 40 (D): CA 55.053 55.053 53.597 1.456 RESID 40 (D): CB 48.656 48.656 45.451 3.205 RESID 40 (D): H 9.219 9.219 8.420 0.799 RESID 41 (I): N 125.910 125.910 124.813 1.097 RESID 41 (I): HA 5.722 5.722 4.925 0.797 RESID 41 (I): C 174.167 174.167 173.627 0.540 RESID 41 (I): CA 60.734 60.734 59.837 0.897 RESID 41 (I): CB 40.198 40.198 39.969 0.229 RESID 41 (I): H 8.972 8.972 8.804 0.168 RESID 42 (R): N 120.300 120.300 127.118 -6.818 RESID 42 (R): HA 4.716 4.716 4.807 -0.091 RESID 42 (R): CA 54.826 54.826 54.989 -0.163 RESID 42 (R): CB 32.665 32.665 35.424 -2.759 RESID 42 (R): H 8.320 8.320 8.751 -0.431 RESID 43 (T): HA 5.585 5.585 5.485 0.100 RESID 43 (T): C 173.294 173.294 173.140 0.154 RESID 43 (T): CA 60.847 60.847 59.387 1.460 RESID 43 (T): CB 69.961 69.961 70.887 -0.926 RESID 44 (W): N 122.747 122.747 123.866 -1.119 RESID 44 (W): HA 4.945 4.945 4.705 0.240 RESID 44 (W): C 175.056 175.056 176.225 -1.169 RESID 44 (W): CA 56.107 56.107 55.619 0.488 RESID 44 (W): CB 34.506 34.506 31.839 2.667 RESID 44 (W): H 9.180 9.180 8.896 0.284 RESID 45 (S): N 117.385 117.385 117.072 0.313 RESID 45 (S): HA 2.300 2.300 4.709 -2.409 RESID 45 (S): CA 56.481 56.481 58.557 -2.076 RESID 45 (S): CB 60.743 60.743 62.381 -1.638 RESID 45 (S): H 7.879 7.879 8.483 -0.604 RESID 46 (P): HA 4.104 4.104 4.505 -0.401 RESID 46 (P): CA 64.990 64.990 65.398 -0.408 RESID 46 (P): CB 31.272 31.272 31.966 -0.694 RESID 47 (D): HA 4.520 4.520 4.674 -0.154 RESID 47 (D): C 175.629 175.629 175.407 0.222 RESID 47 (D): CA 53.453 53.453 53.038 0.415 RESID 47 (D): CB 40.239 40.239 40.568 -0.329 RESID 48 (H): N 111.320 111.320 116.253 -4.933 RESID 48 (H): HA 3.916 3.916 4.507 -0.591 RESID 48 (H): CA 60.347 60.347 57.544 2.803 RESID 48 (H): CB 25.499 25.499 28.389 -2.890 RESID 48 (H): H 8.269 8.269 8.277 -0.008 RESID 49 (E): N 114.659 114.659 116.680 -2.021 RESID 49 (E): HA 4.447 4.447 4.290 0.157 RESID 49 (E): C 176.394 176.394 176.298 0.096 RESID 49 (E): CA 57.940 57.940 57.563 0.377 RESID 49 (E): CB 30.641 30.641 30.251 0.390 RESID 49 (E): H 7.381 7.381 8.627 -1.246 RESID 50 (K): N 118.126 118.126 117.628 0.498 RESID 50 (K): HA 4.665 4.665 4.579 0.086 RESID 50 (K): CA 54.431 54.431 55.009 -0.578 RESID 50 (K): CB 36.543 36.543 35.992 0.551 RESID 50 (K): H 8.067 8.067 7.339 0.728 RESID 51 (M): HA 4.936 4.936 4.391 0.545 RESID 51 (M): CA 54.048 54.048 52.819 1.229 RESID 51 (M): CB 33.768 33.768 34.981 -1.213 RESID 52 (G): C 173.534 173.534 172.271 1.263 RESID 52 (G): CA 43.060 43.060 44.414 -1.354 RESID 53 (K): N 118.012 118.012 119.556 -1.544 RESID 53 (K): HA 4.155 4.155 4.467 -0.312 RESID 53 (K): C 176.818 176.818 176.149 0.669 RESID 53 (K): CA 56.478 56.478 56.111 0.367 RESID 53 (K): CB 33.117 33.117 33.455 -0.338 RESID 53 (K): H 8.132 8.132 8.166 -0.034 RESID 54 (G): N 109.836 109.836 108.113 1.723 RESID 54 (G): C 170.848 170.848 172.768 -1.920 RESID 54 (G): CA 46.701 46.701 44.818 1.883 RESID 54 (G): H 8.079 8.079 8.170 -0.091 RESID 55 (I): N 119.382 119.382 121.746 -2.364 RESID 55 (I): HA 4.956 4.956 4.615 0.341 RESID 55 (I): C 171.737 171.737 173.752 -2.015 RESID 55 (I): CA 57.059 57.059 60.493 -3.434 RESID 55 (I): CB 44.241 44.241 41.495 2.746 RESID 55 (I): H 8.661 8.661 8.509 0.152 RESID 56 (T): N 113.795 113.795 122.709 -8.914 RESID 56 (T): HA 5.607 5.607 4.923 0.684 RESID 56 (T): C 174.417 174.417 173.680 0.737 RESID 56 (T): CA 59.098 59.098 61.656 -2.558 RESID 56 (T): CB 72.153 72.153 70.194 1.959 RESID 56 (T): H 7.916 7.916 8.421 -0.505 RESID 57 (L): N 121.044 121.044 127.910 -6.866 RESID 57 (L): HA 5.311 5.311 5.019 0.292 RESID 57 (L): C 176.150 176.150 175.865 0.285 RESID 57 (L): CA 53.264 53.264 53.639 -0.375 RESID 57 (L): CB 45.901 45.901 45.056 0.845 RESID 57 (L): H 9.421 9.421 9.110 0.311 RESID 58 (S): N 119.548 119.548 118.199 1.349 RESID 58 (S): HA 4.734 4.734 4.490 0.244 RESID 58 (S): C 174.786 174.786 175.835 -1.049 RESID 58 (S): CA 56.948 56.948 58.280 -1.332 RESID 58 (S): CB 65.726 65.726 64.646 1.080 RESID 58 (S): H 9.771 9.771 9.204 0.567 RESID 59 (E): N 120.827 120.827 122.838 -2.011 RESID 59 (E): HA 4.319 4.319 4.217 0.102 RESID 59 (E): C 179.806 179.806 178.637 1.169 RESID 59 (E): CA 60.913 60.913 61.274 -0.361 RESID 59 (E): CB 29.538 29.538 29.430 0.108 RESID 59 (E): H 9.394 9.394 9.153 0.241 RESID 60 (E): N 119.587 119.587 119.411 0.176 RESID 60 (E): HA 4.188 4.188 4.127 0.061 RESID 60 (E): C 179.686 179.686 178.849 0.837 RESID 60 (E): CA 60.279 60.279 59.502 0.777 RESID 60 (E): CB 29.559 29.559 28.815 0.744 RESID 60 (E): H 8.905 8.905 8.875 0.030 RESID 61 (E): N 120.145 120.145 120.122 0.023 RESID 61 (E): HA 4.037 4.037 4.116 -0.079 RESID 61 (E): C 178.530 178.530 178.837 -0.307 RESID 61 (E): CA 59.118 59.118 58.964 0.154 RESID 61 (E): CB 30.976 30.976 29.354 1.622 RESID 61 (E): H 8.013 8.013 8.366 -0.353 RESID 62 (F): N 119.925 119.925 120.632 -0.707 RESID 62 (F): HA 3.927 3.927 4.098 -0.171 RESID 62 (F): C 176.783 176.783 177.644 -0.861 RESID 62 (F): CA 61.827 61.827 61.497 0.330 RESID 62 (F): CB 40.216 40.216 38.912 1.304 RESID 62 (F): H 9.192 9.192 8.920 0.272 RESID 63 (G): N 104.854 104.854 107.277 -2.423 RESID 63 (G): C 176.854 176.854 176.097 0.757 RESID 63 (G): CA 47.178 47.178 47.483 -0.305 RESID 63 (G): H 8.316 8.316 8.670 -0.354 RESID 64 (V): N 123.719 123.719 123.090 0.629 RESID 64 (V): HA 3.663 3.663 3.719 -0.056 RESID 64 (V): C 177.644 177.644 177.876 -0.232 RESID 64 (V): CA 67.090 67.090 65.853 1.237 RESID 64 (V): CB 31.367 31.367 31.114 0.253 RESID 64 (V): H 7.759 7.759 7.712 0.047 RESID 65 (L): N 120.099 120.099 121.361 -1.262 RESID 65 (L): HA 3.672 3.672 3.911 -0.239 RESID 65 (L): C 177.636 177.636 178.672 -1.036 RESID 65 (L): CA 58.552 58.552 58.476 0.076 RESID 65 (L): CB 41.358 41.358 41.688 -0.330 RESID 65 (L): H 7.660 7.660 8.209 -0.549 RESID 66 (L): N 115.733 115.733 118.100 -2.367 RESID 66 (L): HA 3.556 3.556 3.619 -0.063 RESID 66 (L): C 179.729 179.729 178.823 0.906 RESID 66 (L): CA 58.069 58.069 58.091 -0.022 RESID 66 (L): CB 41.625 41.625 40.929 0.696 RESID 66 (L): H 8.083 8.083 8.222 -0.139 RESID 67 (K): N 119.120 119.120 119.984 -0.864 RESID 67 (K): HA 3.965 3.965 3.808 0.157 RESID 67 (K): C 179.379 179.379 178.947 0.432 RESID 67 (K): CA 59.227 59.227 59.825 -0.598 RESID 67 (K): CB 32.737 32.737 32.233 0.504 RESID 67 (K): H 7.861 7.861 8.137 -0.276 RESID 68 (E): N 116.924 116.924 118.551 -1.627 RESID 68 (E): HA 4.409 4.409 4.089 0.320 RESID 68 (E): CA 57.712 57.712 58.860 -1.148 RESID 68 (E): CB 29.586 29.586 29.501 0.085 RESID 68 (E): H 8.319 8.319 7.972 0.347 RESID 69 (L): N 120.032 120.032 119.781 0.251 RESID 69 (L): HA 4.107 4.107 3.925 0.182 RESID 69 (L): CA 57.563 57.563 57.491 0.072 RESID 69 (L): CB 41.373 41.373 41.499 -0.126 RESID 69 (L): H 8.233 8.233 8.538 -0.305 RESID 70 (G): N 105.472 105.472 105.420 0.052 RESID 70 (G): C 174.986 174.986 175.617 -0.631 RESID 70 (G): CA 46.704 46.704 46.847 -0.144 RESID 70 (G): H 7.960 7.960 8.536 -0.576 RESID 71 (N): N 118.596 118.596 118.409 0.187 RESID 71 (N): HA 4.681 4.681 4.833 -0.152 RESID 71 (N): C 176.412 176.412 177.179 -0.767 RESID 71 (N): CA 54.407 54.407 54.635 -0.228 RESID 71 (N): CB 38.729 38.729 38.630 0.099 RESID 71 (N): H 7.857 7.857 7.736 0.121 RESID 72 (K): N 119.973 119.973 118.524 1.449 RESID 72 (K): HA 4.282 4.282 4.221 0.061 RESID 72 (K): CA 57.338 57.338 57.402 -0.064 RESID 72 (K): CB 32.755 32.755 32.283 0.472 RESID 72 (K): H 8.100 8.100 7.798 0.302 RESID 73 (L): HA 4.281 4.281 4.215 0.066 RESID 73 (L): CA 55.774 55.774 55.335 0.439 RESID 73 (L): CB 41.983 41.983 42.365 -0.382 N HA C CA CB H RESID 3 (D): ----- 0.135 -0.317 -1.078 0.295 ----- RESID 4 (K): 2.241 -0.155 0.679 1.087 1.008 0.506 RESID 5 (L): 0.548 -0.046 -0.871 0.524 0.102 -0.126 RESID 6 (K): 1.468 -0.113 -0.715 -0.071 1.230 0.086 RESID 7 (F): -0.158 -0.146 -0.388 0.322 0.457 -0.556 RESID 8 (E): -0.478 -0.127 0.601 0.489 1.307 -0.567 RESID 9 (I): -0.275 -0.401 -0.771 0.542 -1.346 0.493 RESID 10 (I): 2.582 -0.172 -0.451 -1.603 -0.892 -0.383 RESID 11 (E): 0.072 -0.228 -0.236 0.324 1.887 -0.365 RESID 12 (E): 3.379 0.806 0.952 -2.331 0.005 -0.050 RESID 13 (L): 0.213 0.387 -0.970 1.858 -1.040 -0.298 RESID 14 (I): -2.456 0.084 0.693 1.128 3.047 0.152 RESID 15 (V): 2.963 -0.222 0.114 2.705 -1.268 0.453 RESID 16 (L): -1.923 -0.315 -0.786 1.417 -0.630 0.589 RESID 17 (S): -2.354 -0.048 -0.048 -0.064 -0.681 -0.324 RESID 18 (E): -0.371 0.078 -0.890 0.059 2.267 -0.033 RESID 19 (N): 2.599 0.304 ----- -2.160 0.402 0.347 RESID 20 (A): -1.508 0.112 1.074 0.552 0.114 0.043 RESID 21 (K): -0.837 0.290 -0.196 0.263 1.152 0.052 RESID 22 (G): 0.891 ----- 0.876 0.052 ----- 0.458 RESID 23 (W): 0.312 -0.060 0.362 3.399 0.083 -0.016 RESID 24 (R): -6.079 0.519 -0.282 0.376 3.597 -0.306 RESID 25 (K): -2.750 0.257 -0.018 -0.932 -0.541 -0.003 RESID 26 (E): 2.050 0.169 0.667 0.166 -0.842 -0.104 RESID 27 (L): -2.965 0.890 -0.493 -0.005 -0.282 -0.143 RESID 28 (N): -0.452 0.183 1.064 -0.074 1.203 1.123 RESID 29 (R): -3.547 0.149 1.113 0.414 0.564 0.178 RESID 30 (V): 2.613 -0.866 0.464 1.505 1.375 0.361 RESID 31 (S): 5.212 -0.411 -1.039 -0.886 0.041 -0.040 RESID 32 (W): 4.437 0.586 0.143 -1.971 1.860 0.178 RESID 33 (N): 1.317 -0.124 -0.739 -0.016 1.017 0.986 RESID 34 (D): -1.245 -0.104 ----- 0.664 -0.661 1.051 RESID 35 (A): 0.434 -0.015 0.804 -1.128 0.039 -0.145 RESID 36 (E): -0.337 -0.377 ----- 3.252 -2.549 0.236 RESID 37 (P): ----- -0.355 -0.134 0.628 -0.204 ----- RESID 38 (K): -2.113 0.354 2.380 -0.544 0.692 -0.499 RESID 39 (Y): 1.347 -0.275 0.984 3.287 -0.498 0.753 RESID 40 (D): 3.670 0.231 1.215 1.456 3.205 0.799 RESID 41 (I): 1.097 0.797 0.540 0.897 0.229 0.168 RESID 42 (R): -6.818 -0.091 ----- -0.163 -2.759 -0.431 RESID 43 (T): ----- 0.100 0.154 1.460 -0.926 ----- RESID 44 (W): -1.119 0.240 -1.169 0.488 2.667 0.284 RESID 45 (S): 0.313 -2.409 ----- -2.076 -1.638 -0.604 RESID 46 (P): ----- -0.401 ----- -0.408 -0.694 ----- RESID 47 (D): ----- -0.154 0.222 0.415 -0.329 ----- RESID 48 (H): -4.933 -0.591 ----- 2.803 -2.890 -0.008 RESID 49 (E): -2.021 0.157 0.096 0.377 0.390 -1.246 RESID 50 (K): 0.498 0.086 ----- -0.578 0.551 0.728 RESID 51 (M): ----- 0.545 ----- 1.229 -1.213 ----- RESID 52 (G): ----- ----- 1.263 -1.354 ----- ----- RESID 53 (K): -1.544 -0.312 0.669 0.367 -0.338 -0.034 RESID 54 (G): 1.723 ----- -1.920 1.883 ----- -0.091 RESID 55 (I): -2.364 0.341 -2.015 -3.434 2.746 0.152 RESID 56 (T): -8.914 0.684 0.737 -2.558 1.959 -0.505 RESID 57 (L): -6.866 0.292 0.285 -0.375 0.845 0.311 RESID 58 (S): 1.349 0.244 -1.049 -1.332 1.080 0.567 RESID 59 (E): -2.011 0.102 1.169 -0.361 0.108 0.241 RESID 60 (E): 0.176 0.061 0.837 0.777 0.744 0.030 RESID 61 (E): 0.023 -0.079 -0.307 0.154 1.622 -0.353 RESID 62 (F): -0.707 -0.171 -0.861 0.330 1.304 0.272 RESID 63 (G): -2.423 ----- 0.757 -0.305 ----- -0.354 RESID 64 (V): 0.629 -0.056 -0.232 1.237 0.253 0.047 RESID 65 (L): -1.262 -0.239 -1.036 0.076 -0.330 -0.549 RESID 66 (L): -2.367 -0.063 0.906 -0.022 0.696 -0.139 RESID 67 (K): -0.864 0.157 0.432 -0.598 0.504 -0.276 RESID 68 (E): -1.627 0.320 ----- -1.148 0.085 0.347 RESID 69 (L): 0.251 0.182 ----- 0.072 -0.126 -0.305 RESID 70 (G): 0.052 ----- -0.631 -0.144 ----- -0.576 RESID 71 (N): 0.187 -0.152 -0.767 -0.228 0.099 0.121 RESID 72 (K): 1.449 0.061 ----- -0.064 0.472 0.302 RESID 73 (L): ----- 0.066 ----- 0.439 -0.382 ----- DATA CS_STAT_INFO N RMS: 2.669 ppm Count: 63 Average Difference: 0.470 +/- 2.648 ppm DATA CS_STAT_INFO HA RMS: 0.436 ppm Count: 77 Average Difference: -0.020 +/- 0.438 ppm DATA CS_STAT_INFO C RMS: 0.858 ppm Count: 58 Average Difference: -0.050 +/- 0.864 ppm DATA CS_STAT_INFO CA RMS: 1.313 ppm Count: 72 Average Difference: -0.164 +/- 1.312 ppm DATA CS_STAT_INFO CB RMS: 1.334 ppm Count: 67 Average Difference: -0.298 +/- 1.310 ppm DATA CS_STAT_INFO HN RMS: 0.447 ppm Count: 63 Average Difference: -0.047 +/- 0.448 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.074 4.074 4.528 -0.454 RESID 2 (A): CA 51.966 51.966 51.490 0.476 RESID 2 (A): CB 19.732 19.732 19.893 -0.161 RESID 3 (D): HA 4.632 4.632 4.508 0.124 RESID 3 (D): C 175.822 175.822 176.337 -0.515 RESID 3 (D): CA 54.440 54.440 55.498 -1.058 RESID 3 (D): CB 41.577 41.577 41.274 0.303 RESID 4 (K): N 121.655 121.655 119.733 1.922 RESID 4 (K): HA 4.379 4.379 4.510 -0.131 RESID 4 (K): C 176.011 176.011 175.857 0.154 RESID 4 (K): CA 56.213 56.213 54.834 1.379 RESID 4 (K): CB 33.407 33.407 32.009 1.398 RESID 4 (K): H 8.394 8.394 7.996 0.398 RESID 5 (L): N 125.369 125.369 124.982 0.387 RESID 5 (L): HA 4.351 4.351 4.311 0.040 RESID 5 (L): C 175.682 175.682 176.352 -0.670 RESID 5 (L): CA 55.117 55.117 54.953 0.164 RESID 5 (L): CB 43.197 43.197 42.902 0.295 RESID 5 (L): H 8.136 8.136 8.111 0.025 RESID 6 (K): N 126.844 126.844 125.077 1.767 RESID 6 (K): HA 4.451 4.451 4.556 -0.105 RESID 6 (K): C 174.665 174.665 175.450 -0.785 RESID 6 (K): CA 55.974 55.974 56.181 -0.207 RESID 6 (K): CB 34.386 34.386 33.371 1.015 RESID 6 (K): H 8.615 8.615 8.562 0.053 RESID 7 (F): N 119.818 119.818 119.437 0.381 RESID 7 (F): HA 5.343 5.343 5.487 -0.144 RESID 7 (F): C 173.569 173.569 173.614 -0.045 RESID 7 (F): CA 55.813 55.813 55.815 -0.002 RESID 7 (F): CB 42.975 42.975 42.400 0.575 RESID 7 (F): H 7.734 7.734 8.318 -0.584 RESID 8 (E): N 119.165 119.165 119.742 -0.577 RESID 8 (E): HA 4.158 4.158 4.200 -0.042 RESID 8 (E): C 175.026 175.026 174.275 0.751 RESID 8 (E): CA 55.221 55.221 54.356 0.865 RESID 8 (E): CB 33.699 33.699 32.911 0.788 RESID 8 (E): H 8.295 8.295 8.742 -0.447 RESID 9 (I): N 127.619 127.619 127.781 -0.162 RESID 9 (I): HA 3.768 3.768 4.122 -0.354 RESID 9 (I): C 174.902 174.902 175.780 -0.878 RESID 9 (I): CA 62.505 62.505 62.508 -0.003 RESID 9 (I): CB 36.094 36.094 37.660 -1.566 RESID 9 (I): H 9.157 9.157 8.634 0.523 RESID 10 (I): N 131.245 131.245 128.977 2.268 RESID 10 (I): HA 3.861 3.861 4.076 -0.215 RESID 10 (I): C 176.247 176.247 176.334 -0.087 RESID 10 (I): CA 60.554 60.554 62.247 -1.693 RESID 10 (I): CB 37.406 37.406 38.455 -1.049 RESID 10 (I): H 8.428 8.428 8.783 -0.355 RESID 11 (E): N 117.669 117.669 118.743 -1.074 RESID 11 (E): HA 4.315 4.315 4.488 -0.173 RESID 11 (E): C 174.155 174.155 174.536 -0.381 RESID 11 (E): CA 55.755 55.755 55.571 0.184 RESID 11 (E): CB 34.386 34.386 32.751 1.635 RESID 11 (E): H 7.551 7.551 7.905 -0.354 RESID 12 (E): N 128.587 128.587 125.412 3.175 RESID 12 (E): HA 5.214 5.214 4.463 0.751 RESID 12 (E): C 176.877 176.877 175.496 1.381 RESID 12 (E): CA 54.801 54.801 57.485 -2.684 RESID 12 (E): CB 30.137 30.137 30.377 -0.240 RESID 12 (E): H 8.762 8.762 8.920 -0.158 RESID 13 (L): N 122.508 122.508 123.958 -1.450 RESID 13 (L): HA 4.872 4.872 4.511 0.361 RESID 13 (L): C 176.060 176.060 176.804 -0.744 RESID 13 (L): CA 57.372 57.372 55.647 1.725 RESID 13 (L): CB 42.284 42.284 43.195 -0.911 RESID 13 (L): H 8.058 8.058 8.749 -0.691 RESID 14 (I): N 115.422 115.422 118.248 -2.826 RESID 14 (I): HA 4.553 4.553 4.452 0.101 RESID 14 (I): C 174.893 174.893 174.039 0.854 RESID 14 (I): CA 60.586 60.586 59.677 0.909 RESID 14 (I): CB 44.329 44.329 41.277 3.052 RESID 14 (I): H 8.450 8.450 8.367 0.083 RESID 15 (V): N 129.108 129.108 126.230 2.878 RESID 15 (V): HA 4.196 4.196 4.434 -0.238 RESID 15 (V): C 175.180 175.180 175.112 0.068 RESID 15 (V): CA 63.288 63.288 60.970 2.318 RESID 15 (V): CB 32.117 32.117 32.497 -0.380 RESID 15 (V): H 8.867 8.867 8.554 0.313 RESID 16 (L): N 127.846 127.846 129.316 -1.470 RESID 16 (L): HA 4.317 4.317 4.595 -0.278 RESID 16 (L): C 176.070 176.070 177.336 -1.266 RESID 16 (L): CA 57.252 57.252 56.579 0.673 RESID 16 (L): CB 42.035 42.035 42.544 -0.509 RESID 16 (L): H 9.555 9.555 8.728 0.827 RESID 17 (S): N 107.073 107.073 110.383 -3.310 RESID 17 (S): HA 4.540 4.540 4.634 -0.094 RESID 17 (S): C 172.277 172.277 172.297 -0.020 RESID 17 (S): CA 57.882 57.882 57.967 -0.085 RESID 17 (S): CB 64.046 64.046 64.996 -0.950 RESID 17 (S): H 7.699 7.699 7.873 -0.174 RESID 18 (E): N 119.235 119.235 120.125 -0.890 RESID 18 (E): HA 5.143 5.143 4.987 0.156 RESID 18 (E): C 175.469 175.469 176.202 -0.733 RESID 18 (E): CA 55.248 55.248 54.961 0.287 RESID 18 (E): CB 33.454 33.454 31.061 2.393 RESID 18 (E): H 8.437 8.437 8.508 -0.071 RESID 19 (N): N 123.988 123.988 121.311 2.677 RESID 19 (N): HA 5.097 5.097 4.744 0.353 RESID 19 (N): CA 50.916 50.916 53.159 -2.243 RESID 19 (N): CB 39.482 39.482 39.695 -0.213 RESID 19 (N): H 8.779 8.779 8.449 0.330 RESID 20 (A): N 120.854 120.854 122.691 -1.837 RESID 20 (A): HA 4.239 4.239 4.184 0.055 RESID 20 (A): C 179.032 179.032 178.121 0.911 RESID 20 (A): CA 54.924 54.924 54.272 0.652 RESID 20 (A): CB 18.621 18.621 18.706 -0.085 RESID 20 (A): H 8.616 8.616 8.642 -0.026 RESID 21 (K): N 115.771 115.771 116.692 -0.921 RESID 21 (K): HA 4.497 4.497 4.281 0.216 RESID 21 (K): C 176.615 176.615 176.874 -0.259 RESID 21 (K): CA 55.503 55.503 55.350 0.153 RESID 21 (K): CB 32.742 32.742 32.041 0.701 RESID 21 (K): H 7.767 7.767 7.738 0.029 RESID 22 (G): N 107.695 107.695 106.452 1.243 RESID 22 (G): C 174.843 174.843 174.432 0.411 RESID 22 (G): CA 45.297 45.297 45.204 0.093 RESID 22 (G): H 8.317 8.317 7.813 0.504 RESID 23 (W): N 121.316 121.316 121.238 0.078 RESID 23 (W): HA 4.815 4.815 4.827 -0.012 RESID 23 (W): C 176.754 176.754 176.548 0.206 RESID 23 (W): CA 58.291 58.291 54.948 3.343 RESID 23 (W): CB 28.127 28.127 28.062 0.065 RESID 23 (W): H 7.983 7.983 8.021 -0.038 RESID 24 (R): N 120.789 120.789 127.111 -6.322 RESID 24 (R): HA 5.496 5.496 4.943 0.553 RESID 24 (R): C 175.831 175.831 176.129 -0.298 RESID 24 (R): CA 54.755 54.755 54.640 0.115 RESID 24 (R): CB 33.735 33.735 30.057 3.678 RESID 24 (R): H 9.046 9.046 9.429 -0.383 RESID 25 (K): N 126.507 126.507 129.136 -2.629 RESID 25 (K): HA 5.081 5.081 4.859 0.222 RESID 25 (K): C 175.648 175.648 175.716 -0.068 RESID 25 (K): CA 56.071 56.071 57.049 -0.978 RESID 25 (K): CB 32.214 32.214 33.077 -0.863 RESID 25 (K): H 8.526 8.526 8.587 -0.061 RESID 26 (E): N 126.009 126.009 123.599 2.410 RESID 26 (E): HA 5.275 5.275 5.147 0.128 RESID 26 (E): C 174.894 174.894 174.149 0.745 RESID 26 (E): CA 55.271 55.271 55.066 0.205 RESID 26 (E): CB 33.781 33.781 34.834 -1.053 RESID 26 (E): H 9.125 9.125 9.208 -0.083 RESID 27 (L): N 121.930 121.930 124.102 -2.172 RESID 27 (L): HA 5.788 5.788 4.873 0.915 RESID 27 (L): C 173.941 173.941 174.334 -0.393 RESID 27 (L): CA 53.859 53.859 54.001 -0.142 RESID 27 (L): CB 44.020 44.020 44.332 -0.312 RESID 27 (L): H 8.938 8.938 9.091 -0.153 RESID 28 (N): N 124.630 124.630 124.964 -0.334 RESID 28 (N): HA 5.411 5.411 5.230 0.181 RESID 28 (N): C 174.366 174.366 173.264 1.102 RESID 28 (N): CA 52.063 52.063 52.338 -0.275 RESID 28 (N): CB 44.430 44.430 43.391 1.039 RESID 28 (N): H 9.345 9.345 8.169 1.176 RESID 29 (R): N 118.443 118.443 122.416 -3.973 RESID 29 (R): HA 5.058 5.058 4.834 0.224 RESID 29 (R): C 175.779 175.779 174.657 1.122 RESID 29 (R): CA 56.091 56.091 55.791 0.300 RESID 29 (R): CB 31.710 31.710 31.009 0.702 RESID 29 (R): H 9.109 9.109 9.150 -0.041 RESID 30 (V): N 124.605 124.605 122.478 2.127 RESID 30 (V): HA 4.535 4.535 5.321 -0.786 RESID 30 (V): C 174.775 174.775 174.383 0.392 RESID 30 (V): CA 60.921 60.921 59.104 1.817 RESID 30 (V): CB 37.790 37.790 36.112 1.678 RESID 30 (V): H 9.054 9.054 8.358 0.696 RESID 31 (S): N 120.794 120.794 114.812 5.982 RESID 31 (S): HA 4.652 4.652 5.077 -0.425 RESID 31 (S): C 174.214 174.214 175.405 -1.191 RESID 31 (S): CA 56.279 56.279 57.122 -0.843 RESID 31 (S): CB 64.128 64.128 64.007 0.121 RESID 31 (S): H 8.667 8.667 8.867 -0.200 RESID 32 (W): N 132.303 132.303 128.250 4.053 RESID 32 (W): HA 5.105 5.105 4.534 0.571 RESID 32 (W): C 177.276 177.276 177.139 0.137 RESID 32 (W): CA 56.198 56.198 58.324 -2.126 RESID 32 (W): CB 29.968 29.968 28.022 1.946 RESID 32 (W): H 9.282 9.282 9.347 -0.065 RESID 33 (N): N 124.979 124.979 123.617 1.362 RESID 33 (N): HA 4.257 4.257 4.385 -0.128 RESID 33 (N): C 174.030 174.030 174.739 -0.709 RESID 33 (N): CA 54.709 54.709 54.782 -0.073 RESID 33 (N): CB 37.921 37.921 36.971 0.950 RESID 33 (N): H 9.813 9.813 8.826 0.987 RESID 34 (D): N 111.880 111.880 113.965 -2.085 RESID 34 (D): HA 4.126 4.126 4.219 -0.093 RESID 34 (D): CA 56.130 56.130 55.840 0.290 RESID 34 (D): CB 39.760 39.760 40.253 -0.493 RESID 34 (D): H 9.251 9.251 8.335 0.916 RESID 35 (A): N 121.811 121.811 120.825 0.986 RESID 35 (A): HA 4.477 4.477 4.502 -0.025 RESID 35 (A): C 177.778 177.778 177.241 0.537 RESID 35 (A): CA 51.528 51.528 52.526 -0.998 RESID 35 (A): CB 20.445 20.445 20.245 0.200 RESID 35 (A): H 7.625 7.625 7.798 -0.173 RESID 36 (E): N 121.068 121.068 122.112 -1.044 RESID 36 (E): HA 4.390 4.390 4.721 -0.331 RESID 36 (E): CA 55.276 55.276 52.340 2.936 RESID 36 (E): CB 28.575 28.575 30.897 -2.322 RESID 36 (E): H 8.658 8.658 8.139 0.519 RESID 37 (P): HA 4.289 4.289 4.701 -0.412 RESID 37 (P): C 175.799 175.799 175.961 -0.162 RESID 37 (P): CA 63.105 63.105 62.326 0.779 RESID 37 (P): CB 32.076 32.076 31.725 0.351 RESID 38 (K): N 120.881 120.881 123.293 -2.412 RESID 38 (K): HA 4.700 4.700 4.409 0.291 RESID 38 (K): C 176.906 176.906 174.682 2.224 RESID 38 (K): CA 54.399 54.399 54.764 -0.365 RESID 38 (K): CB 37.217 37.217 36.520 0.696 RESID 38 (K): H 8.316 8.316 8.891 -0.575 RESID 39 (Y): N 119.792 119.792 119.154 0.638 RESID 39 (Y): HA 4.636 4.636 4.535 0.101 RESID 39 (Y): C 175.834 175.834 174.740 1.094 RESID 39 (Y): CA 60.228 60.228 57.990 2.238 RESID 39 (Y): CB 38.683 38.683 38.946 -0.263 RESID 39 (Y): H 8.508 8.508 8.051 0.457 RESID 40 (D): N 126.502 126.502 123.395 3.107 RESID 40 (D): HA 5.597 5.597 5.325 0.272 RESID 40 (D): C 175.283 175.283 174.072 1.211 RESID 40 (D): CA 55.053 55.053 53.627 1.427 RESID 40 (D): CB 48.656 48.656 45.411 3.245 RESID 40 (D): H 9.219 9.219 8.310 0.909 RESID 41 (I): N 125.910 125.910 124.979 0.931 RESID 41 (I): HA 5.722 5.722 4.950 0.772 RESID 41 (I): C 174.167 174.167 173.634 0.533 RESID 41 (I): CA 60.734 60.734 59.936 0.798 RESID 41 (I): CB 40.198 40.198 39.981 0.217 RESID 41 (I): H 8.972 8.972 8.742 0.230 RESID 42 (R): N 120.300 120.300 126.616 -6.316 RESID 42 (R): HA 4.716 4.716 4.771 -0.055 RESID 42 (R): CA 54.826 54.826 54.898 -0.072 RESID 42 (R): CB 32.665 32.665 35.411 -2.746 RESID 42 (R): H 8.320 8.320 8.594 -0.274 RESID 43 (T): HA 5.585 5.585 5.457 0.128 RESID 43 (T): C 173.294 173.294 173.199 0.095 RESID 43 (T): CA 60.847 60.847 59.791 1.056 RESID 43 (T): CB 69.961 69.961 71.027 -1.066 RESID 44 (W): N 122.747 122.747 123.868 -1.121 RESID 44 (W): HA 4.945 4.945 4.801 0.144 RESID 44 (W): C 175.056 175.056 176.058 -1.002 RESID 44 (W): CA 56.107 56.107 55.688 0.418 RESID 44 (W): CB 34.506 34.506 32.556 1.950 RESID 44 (W): H 9.180 9.180 8.992 0.188 RESID 45 (S): N 117.385 117.385 116.284 1.101 RESID 45 (S): HA 2.300 2.300 4.921 -2.621 RESID 45 (S): CA 56.481 56.481 56.876 -0.395 RESID 45 (S): CB 60.743 60.743 62.360 -1.617 RESID 45 (S): H 7.879 7.879 8.309 -0.430 RESID 46 (P): HA 4.104 4.104 4.470 -0.366 RESID 46 (P): CA 64.990 64.990 65.628 -0.638 RESID 46 (P): CB 31.272 31.272 31.820 -0.548 RESID 47 (D): HA 4.520 4.520 4.627 -0.107 RESID 47 (D): C 175.629 175.629 175.548 0.081 RESID 47 (D): CA 53.453 53.453 53.060 0.393 RESID 47 (D): CB 40.239 40.239 41.205 -0.966 RESID 48 (H): N 111.320 111.320 116.493 -5.173 RESID 48 (H): HA 3.916 3.916 4.484 -0.568 RESID 48 (H): CA 60.347 60.347 57.341 3.006 RESID 48 (H): CB 25.499 25.499 27.829 -2.330 RESID 48 (H): H 8.269 8.269 8.249 0.020 RESID 49 (E): N 114.659 114.659 117.023 -2.364 RESID 49 (E): HA 4.447 4.447 4.327 0.120 RESID 49 (E): C 176.394 176.394 176.290 0.104 RESID 49 (E): CA 57.940 57.940 57.946 -0.006 RESID 49 (E): CB 30.641 30.641 30.954 -0.313 RESID 49 (E): H 7.381 7.381 8.269 -0.888 RESID 50 (K): N 118.126 118.126 117.857 0.269 RESID 50 (K): HA 4.665 4.665 4.698 -0.033 RESID 50 (K): CA 54.431 54.431 54.276 0.154 RESID 50 (K): CB 36.543 36.543 36.453 0.090 RESID 50 (K): H 8.067 8.067 7.998 0.069 RESID 51 (M): HA 4.936 4.936 4.436 0.500 RESID 51 (M): CA 54.048 54.048 52.868 1.180 RESID 51 (M): CB 33.768 33.768 34.940 -1.172 RESID 52 (G): C 173.534 173.534 172.214 1.320 RESID 52 (G): CA 43.060 43.060 44.425 -1.365 RESID 53 (K): N 118.012 118.012 119.742 -1.730 RESID 53 (K): HA 4.155 4.155 4.465 -0.310 RESID 53 (K): C 176.818 176.818 176.150 0.668 RESID 53 (K): CA 56.478 56.478 56.081 0.397 RESID 53 (K): CB 33.117 33.117 33.331 -0.214 RESID 53 (K): H 8.132 8.132 8.169 -0.037 RESID 54 (G): N 109.836 109.836 108.448 1.388 RESID 54 (G): C 170.848 170.848 172.756 -1.908 RESID 54 (G): CA 46.701 46.701 44.752 1.949 RESID 54 (G): H 8.079 8.079 8.167 -0.088 RESID 55 (I): N 119.382 119.382 121.629 -2.247 RESID 55 (I): HA 4.956 4.956 4.631 0.325 RESID 55 (I): C 171.737 171.737 173.718 -1.981 RESID 55 (I): CA 57.059 57.059 60.459 -3.400 RESID 55 (I): CB 44.241 44.241 41.562 2.679 RESID 55 (I): H 8.661 8.661 8.353 0.308 RESID 56 (T): N 113.795 113.795 122.154 -8.359 RESID 56 (T): HA 5.607 5.607 4.891 0.716 RESID 56 (T): C 174.417 174.417 173.612 0.805 RESID 56 (T): CA 59.098 59.098 61.598 -2.500 RESID 56 (T): CB 72.153 72.153 70.324 1.829 RESID 56 (T): H 7.916 7.916 8.392 -0.476 RESID 57 (L): N 121.044 121.044 127.275 -6.231 RESID 57 (L): HA 5.311 5.311 4.975 0.336 RESID 57 (L): C 176.150 176.150 175.692 0.458 RESID 57 (L): CA 53.264 53.264 53.632 -0.367 RESID 57 (L): CB 45.901 45.901 45.427 0.474 RESID 57 (L): H 9.421 9.421 9.129 0.292 RESID 58 (S): N 119.548 119.548 118.729 0.819 RESID 58 (S): HA 4.734 4.734 4.449 0.285 RESID 58 (S): C 174.786 174.786 175.362 -0.576 RESID 58 (S): CA 56.948 56.948 58.110 -1.162 RESID 58 (S): CB 65.726 65.726 64.076 1.650 RESID 58 (S): H 9.771 9.771 9.486 0.285 RESID 59 (E): N 120.827 120.827 123.312 -2.485 RESID 59 (E): HA 4.319 4.319 4.190 0.129 RESID 59 (E): C 179.806 179.806 178.917 0.889 RESID 59 (E): CA 60.913 60.913 60.586 0.327 RESID 59 (E): CB 29.538 29.538 29.372 0.166 RESID 59 (E): H 9.394 9.394 9.020 0.374 RESID 60 (E): N 119.587 119.587 119.452 0.135 RESID 60 (E): HA 4.188 4.188 4.122 0.066 RESID 60 (E): C 179.686 179.686 178.783 0.903 RESID 60 (E): CA 60.279 60.279 59.480 0.799 RESID 60 (E): CB 29.559 29.559 28.764 0.795 RESID 60 (E): H 8.905 8.905 8.836 0.069 RESID 61 (E): N 120.145 120.145 120.086 0.059 RESID 61 (E): HA 4.037 4.037 4.077 -0.040 RESID 61 (E): C 178.530 178.530 178.858 -0.328 RESID 61 (E): CA 59.118 59.118 58.989 0.129 RESID 61 (E): CB 30.976 30.976 29.277 1.698 RESID 61 (E): H 8.013 8.013 8.405 -0.392 RESID 62 (F): N 119.925 119.925 120.349 -0.424 RESID 62 (F): HA 3.927 3.927 4.054 -0.127 RESID 62 (F): C 176.783 176.783 177.547 -0.764 RESID 62 (F): CA 61.827 61.827 61.348 0.479 RESID 62 (F): CB 40.216 40.216 38.841 1.375 RESID 62 (F): H 9.192 9.192 8.761 0.431 RESID 63 (G): N 104.854 104.854 107.577 -2.723 RESID 63 (G): C 176.854 176.854 175.964 0.890 RESID 63 (G): CA 47.178 47.178 47.434 -0.256 RESID 63 (G): H 8.316 8.316 8.264 0.052 RESID 64 (V): N 123.719 123.719 123.126 0.593 RESID 64 (V): HA 3.663 3.663 3.697 -0.034 RESID 64 (V): C 177.644 177.644 177.946 -0.302 RESID 64 (V): CA 67.090 67.090 65.928 1.162 RESID 64 (V): CB 31.367 31.367 31.039 0.328 RESID 64 (V): H 7.759 7.759 7.879 -0.120 RESID 65 (L): N 120.099 120.099 121.186 -1.087 RESID 65 (L): HA 3.672 3.672 3.901 -0.229 RESID 65 (L): C 177.636 177.636 178.662 -1.026 RESID 65 (L): CA 58.552 58.552 58.460 0.092 RESID 65 (L): CB 41.358 41.358 41.679 -0.321 RESID 65 (L): H 7.660 7.660 8.134 -0.474 RESID 66 (L): N 115.733 115.733 118.263 -2.530 RESID 66 (L): HA 3.556 3.556 3.622 -0.066 RESID 66 (L): C 179.729 179.729 178.838 0.891 RESID 66 (L): CA 58.069 58.069 58.100 -0.031 RESID 66 (L): CB 41.625 41.625 41.028 0.597 RESID 66 (L): H 8.083 8.083 8.144 -0.061 RESID 67 (K): N 119.120 119.120 119.991 -0.871 RESID 67 (K): HA 3.965 3.965 3.808 0.157 RESID 67 (K): C 179.379 179.379 178.997 0.382 RESID 67 (K): CA 59.227 59.227 59.859 -0.632 RESID 67 (K): CB 32.737 32.737 32.249 0.488 RESID 67 (K): H 7.861 7.861 8.280 -0.419 RESID 68 (E): N 116.924 116.924 118.918 -1.994 RESID 68 (E): HA 4.409 4.409 4.069 0.340 RESID 68 (E): CA 57.712 57.712 58.768 -1.056 RESID 68 (E): CB 29.586 29.586 29.378 0.208 RESID 68 (E): H 8.319 8.319 7.943 0.376 RESID 69 (L): N 120.032 120.032 119.973 0.059 RESID 69 (L): HA 4.107 4.107 3.947 0.160 RESID 69 (L): CA 57.563 57.563 57.501 0.062 RESID 69 (L): CB 41.373 41.373 41.520 -0.147 RESID 69 (L): H 8.233 8.233 8.547 -0.314 RESID 70 (G): N 105.472 105.472 105.466 0.006 RESID 70 (G): C 174.986 174.986 175.987 -1.001 RESID 70 (G): CA 46.704 46.704 46.780 -0.076 RESID 70 (G): H 7.960 7.960 8.586 -0.626 RESID 71 (N): N 118.596 118.596 119.869 -1.273 RESID 71 (N): HA 4.681 4.681 4.830 -0.148 RESID 71 (N): C 176.412 176.412 177.800 -1.388 RESID 71 (N): CA 54.407 54.407 55.341 -0.934 RESID 71 (N): CB 38.729 38.729 38.686 0.043 RESID 71 (N): H 7.857 7.857 7.783 0.074 RESID 72 (K): N 119.973 119.973 120.797 -0.824 RESID 72 (K): HA 4.282 4.282 4.116 0.166 RESID 72 (K): CA 57.338 57.338 58.152 -0.814 RESID 72 (K): CB 32.755 32.755 31.943 0.812 RESID 72 (K): H 8.100 8.100 8.066 0.034 RESID 73 (L): HA 4.281 4.281 4.329 -0.048 RESID 73 (L): CA 55.774 55.774 54.731 1.043 RESID 73 (L): CB 41.983 41.983 42.109 -0.126 N HA C CA CB H RESID 3 (D): ----- 0.124 -0.515 -1.058 0.303 ----- RESID 4 (K): 1.922 -0.131 0.154 1.379 1.398 0.398 RESID 5 (L): 0.387 0.040 -0.670 0.164 0.295 0.025 RESID 6 (K): 1.767 -0.105 -0.785 -0.207 1.015 0.053 RESID 7 (F): 0.381 -0.144 -0.045 -0.002 0.575 -0.584 RESID 8 (E): -0.577 -0.042 0.751 0.865 0.788 -0.447 RESID 9 (I): -0.162 -0.354 -0.878 -0.003 -1.566 0.523 RESID 10 (I): 2.268 -0.215 -0.087 -1.693 -1.049 -0.355 RESID 11 (E): -1.074 -0.173 -0.381 0.184 1.635 -0.354 RESID 12 (E): 3.175 0.751 1.381 -2.684 -0.240 -0.158 RESID 13 (L): -1.450 0.361 -0.744 1.725 -0.911 -0.691 RESID 14 (I): -2.826 0.101 0.854 0.909 3.052 0.083 RESID 15 (V): 2.878 -0.238 0.068 2.318 -0.380 0.313 RESID 16 (L): -1.470 -0.278 -1.266 0.673 -0.509 0.827 RESID 17 (S): -3.310 -0.094 -0.020 -0.085 -0.950 -0.174 RESID 18 (E): -0.890 0.156 -0.733 0.287 2.393 -0.071 RESID 19 (N): 2.677 0.353 ----- -2.243 -0.213 0.330 RESID 20 (A): -1.837 0.055 0.911 0.652 -0.085 -0.026 RESID 21 (K): -0.921 0.216 -0.259 0.153 0.701 0.029 RESID 22 (G): 1.243 ----- 0.411 0.093 ----- 0.504 RESID 23 (W): 0.078 -0.012 0.206 3.343 0.065 -0.038 RESID 24 (R): -6.322 0.553 -0.298 0.115 3.678 -0.383 RESID 25 (K): -2.629 0.222 -0.068 -0.978 -0.863 -0.061 RESID 26 (E): 2.410 0.128 0.745 0.205 -1.053 -0.083 RESID 27 (L): -2.172 0.915 -0.393 -0.142 -0.312 -0.153 RESID 28 (N): -0.334 0.181 1.102 -0.275 1.039 1.176 RESID 29 (R): -3.973 0.224 1.122 0.300 0.702 -0.041 RESID 30 (V): 2.127 -0.786 0.392 1.817 1.678 0.696 RESID 31 (S): 5.982 -0.425 -1.191 -0.843 0.121 -0.200 RESID 32 (W): 4.053 0.571 0.137 -2.126 1.946 -0.065 RESID 33 (N): 1.362 -0.128 -0.709 -0.073 0.950 0.987 RESID 34 (D): -2.085 -0.093 ----- 0.290 -0.493 0.916 RESID 35 (A): 0.986 -0.025 0.537 -0.998 0.200 -0.173 RESID 36 (E): -1.044 -0.331 ----- 2.936 -2.322 0.519 RESID 37 (P): ----- -0.412 -0.162 0.779 0.351 ----- RESID 38 (K): -2.412 0.291 2.224 -0.365 0.696 -0.575 RESID 39 (Y): 0.638 0.101 1.094 2.238 -0.263 0.457 RESID 40 (D): 3.107 0.272 1.211 1.427 3.245 0.909 RESID 41 (I): 0.931 0.772 0.533 0.798 0.217 0.230 RESID 42 (R): -6.316 -0.055 ----- -0.072 -2.746 -0.274 RESID 43 (T): ----- 0.128 0.095 1.056 -1.066 ----- RESID 44 (W): -1.121 0.144 -1.002 0.418 1.950 0.188 RESID 45 (S): 1.101 -2.621 ----- -0.395 -1.617 -0.430 RESID 46 (P): ----- -0.366 ----- -0.638 -0.548 ----- RESID 47 (D): ----- -0.107 0.081 0.393 -0.966 ----- RESID 48 (H): -5.173 -0.568 ----- 3.006 -2.330 0.020 RESID 49 (E): -2.364 0.120 0.104 -0.006 -0.313 -0.888 RESID 50 (K): 0.269 -0.033 ----- 0.154 0.090 0.069 RESID 51 (M): ----- 0.500 ----- 1.180 -1.172 ----- RESID 52 (G): ----- ----- 1.320 -1.365 ----- ----- RESID 53 (K): -1.730 -0.310 0.668 0.397 -0.214 -0.037 RESID 54 (G): 1.388 ----- -1.908 1.949 ----- -0.088 RESID 55 (I): -2.247 0.325 -1.981 -3.400 2.679 0.308 RESID 56 (T): -8.359 0.716 0.805 -2.500 1.829 -0.476 RESID 57 (L): -6.231 0.336 0.458 -0.367 0.474 0.292 RESID 58 (S): 0.819 0.285 -0.576 -1.162 1.650 0.285 RESID 59 (E): -2.485 0.129 0.889 0.327 0.166 0.374 RESID 60 (E): 0.135 0.066 0.903 0.799 0.795 0.069 RESID 61 (E): 0.059 -0.040 -0.328 0.129 1.698 -0.392 RESID 62 (F): -0.424 -0.127 -0.764 0.479 1.375 0.431 RESID 63 (G): -2.723 ----- 0.890 -0.256 ----- 0.052 RESID 64 (V): 0.593 -0.034 -0.302 1.162 0.328 -0.120 RESID 65 (L): -1.087 -0.229 -1.026 0.092 -0.321 -0.474 RESID 66 (L): -2.530 -0.066 0.891 -0.031 0.597 -0.061 RESID 67 (K): -0.871 0.157 0.382 -0.632 0.488 -0.419 RESID 68 (E): -1.994 0.340 ----- -1.056 0.208 0.376 RESID 69 (L): 0.059 0.160 ----- 0.062 -0.147 -0.314 RESID 70 (G): 0.006 ----- -1.001 -0.076 ----- -0.626 RESID 71 (N): -1.273 -0.148 -1.388 -0.934 0.043 0.074 RESID 72 (K): -0.824 0.166 ----- -0.814 0.812 0.034 RESID 73 (L): ----- -0.048 ----- 1.043 -0.126 ----- DATA CS_STAT_INFO N RMS: 2.664 ppm Count: 63 Average Difference: 0.642 +/- 2.606 ppm DATA CS_STAT_INFO HA RMS: 0.443 ppm Count: 77 Average Difference: -0.024 +/- 0.445 ppm DATA CS_STAT_INFO C RMS: 0.860 ppm Count: 58 Average Difference: -0.032 +/- 0.867 ppm DATA CS_STAT_INFO CA RMS: 1.250 ppm Count: 72 Average Difference: -0.129 +/- 1.252 ppm DATA CS_STAT_INFO CB RMS: 1.301 ppm Count: 67 Average Difference: -0.288 +/- 1.278 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 63 Average Difference: -0.037 +/- 0.432 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.074 4.074 4.558 -0.484 RESID 2 (A): CA 51.966 51.966 51.609 0.357 RESID 2 (A): CB 19.732 19.732 20.073 -0.341 RESID 3 (D): HA 4.632 4.632 4.417 0.215 RESID 3 (D): C 175.822 175.822 176.422 -0.600 RESID 3 (D): CA 54.440 54.440 55.660 -1.220 RESID 3 (D): CB 41.577 41.577 41.330 0.247 RESID 4 (K): N 121.655 121.655 119.635 2.020 RESID 4 (K): HA 4.379 4.379 4.513 -0.134 RESID 4 (K): C 176.011 176.011 175.664 0.347 RESID 4 (K): CA 56.213 56.213 55.112 1.101 RESID 4 (K): CB 33.407 33.407 31.363 2.044 RESID 4 (K): H 8.394 8.394 8.013 0.381 RESID 5 (L): N 125.369 125.369 124.444 0.925 RESID 5 (L): HA 4.351 4.351 4.290 0.061 RESID 5 (L): C 175.682 175.682 176.719 -1.037 RESID 5 (L): CA 55.117 55.117 55.000 0.117 RESID 5 (L): CB 43.197 43.197 42.922 0.274 RESID 5 (L): H 8.136 8.136 8.190 -0.054 RESID 6 (K): N 126.844 126.844 124.020 2.824 RESID 6 (K): HA 4.451 4.451 4.452 -0.001 RESID 6 (K): C 174.665 174.665 175.704 -1.039 RESID 6 (K): CA 55.974 55.974 56.458 -0.484 RESID 6 (K): CB 34.386 34.386 32.935 1.451 RESID 6 (K): H 8.615 8.615 8.547 0.068 RESID 7 (F): N 119.818 119.818 119.437 0.381 RESID 7 (F): HA 5.343 5.343 5.537 -0.194 RESID 7 (F): C 173.569 173.569 173.715 -0.146 RESID 7 (F): CA 55.813 55.813 55.719 0.094 RESID 7 (F): CB 42.975 42.975 42.472 0.503 RESID 7 (F): H 7.734 7.734 8.312 -0.578 RESID 8 (E): N 119.165 119.165 119.669 -0.504 RESID 8 (E): HA 4.158 4.158 4.210 -0.052 RESID 8 (E): C 175.026 175.026 174.280 0.746 RESID 8 (E): CA 55.221 55.221 54.618 0.603 RESID 8 (E): CB 33.699 33.699 32.834 0.865 RESID 8 (E): H 8.295 8.295 8.733 -0.438 RESID 9 (I): N 127.619 127.619 127.893 -0.274 RESID 9 (I): HA 3.768 3.768 4.287 -0.519 RESID 9 (I): C 174.902 174.902 175.967 -1.065 RESID 9 (I): CA 62.505 62.505 62.528 -0.023 RESID 9 (I): CB 36.094 36.094 37.613 -1.519 RESID 9 (I): H 9.157 9.157 8.687 0.470 RESID 10 (I): N 131.245 131.245 128.561 2.684 RESID 10 (I): HA 3.861 3.861 4.063 -0.202 RESID 10 (I): C 176.247 176.247 176.370 -0.123 RESID 10 (I): CA 60.554 60.554 62.176 -1.622 RESID 10 (I): CB 37.406 37.406 38.192 -0.786 RESID 10 (I): H 8.428 8.428 8.975 -0.547 RESID 11 (E): N 117.669 117.669 118.397 -0.728 RESID 11 (E): HA 4.315 4.315 4.477 -0.162 RESID 11 (E): C 174.155 174.155 174.438 -0.283 RESID 11 (E): CA 55.755 55.755 55.581 0.174 RESID 11 (E): CB 34.386 34.386 32.831 1.555 RESID 11 (E): H 7.551 7.551 7.775 -0.224 RESID 12 (E): N 128.587 128.587 124.644 3.943 RESID 12 (E): HA 5.214 5.214 4.641 0.573 RESID 12 (E): C 176.877 176.877 175.653 1.224 RESID 12 (E): CA 54.801 54.801 56.738 -1.937 RESID 12 (E): CB 30.137 30.137 30.511 -0.374 RESID 12 (E): H 8.762 8.762 8.829 -0.067 RESID 13 (L): N 122.508 122.508 124.074 -1.566 RESID 13 (L): HA 4.872 4.872 4.730 0.142 RESID 13 (L): C 176.060 176.060 177.080 -1.020 RESID 13 (L): CA 57.372 57.372 55.886 1.486 RESID 13 (L): CB 42.284 42.284 43.416 -1.132 RESID 13 (L): H 8.058 8.058 8.552 -0.494 RESID 14 (I): N 115.422 115.422 117.811 -2.389 RESID 14 (I): HA 4.553 4.553 4.446 0.107 RESID 14 (I): C 174.893 174.893 174.052 0.841 RESID 14 (I): CA 60.586 60.586 59.629 0.957 RESID 14 (I): CB 44.329 44.329 41.306 3.023 RESID 14 (I): H 8.450 8.450 8.318 0.132 RESID 15 (V): N 129.108 129.108 125.662 3.446 RESID 15 (V): HA 4.196 4.196 4.439 -0.243 RESID 15 (V): C 175.180 175.180 175.018 0.162 RESID 15 (V): CA 63.288 63.288 60.920 2.368 RESID 15 (V): CB 32.117 32.117 32.910 -0.793 RESID 15 (V): H 8.867 8.867 8.526 0.341 RESID 16 (L): N 127.846 127.846 128.958 -1.112 RESID 16 (L): HA 4.317 4.317 4.669 -0.352 RESID 16 (L): C 176.070 176.070 177.301 -1.231 RESID 16 (L): CA 57.252 57.252 56.215 1.037 RESID 16 (L): CB 42.035 42.035 42.660 -0.625 RESID 16 (L): H 9.555 9.555 8.700 0.855 RESID 17 (S): N 107.073 107.073 110.492 -3.419 RESID 17 (S): HA 4.540 4.540 4.607 -0.067 RESID 17 (S): C 172.277 172.277 172.235 0.042 RESID 17 (S): CA 57.882 57.882 58.053 -0.171 RESID 17 (S): CB 64.046 64.046 65.079 -1.033 RESID 17 (S): H 7.699 7.699 7.905 -0.206 RESID 18 (E): N 119.235 119.235 120.120 -0.885 RESID 18 (E): HA 5.143 5.143 4.852 0.291 RESID 18 (E): C 175.469 175.469 176.229 -0.760 RESID 18 (E): CA 55.248 55.248 55.188 0.060 RESID 18 (E): CB 33.454 33.454 30.814 2.640 RESID 18 (E): H 8.437 8.437 8.509 -0.072 RESID 19 (N): N 123.988 123.988 121.729 2.259 RESID 19 (N): HA 5.097 5.097 4.733 0.364 RESID 19 (N): CA 50.916 50.916 53.225 -2.309 RESID 19 (N): CB 39.482 39.482 39.705 -0.223 RESID 19 (N): H 8.779 8.779 8.430 0.349 RESID 20 (A): N 120.854 120.854 122.619 -1.765 RESID 20 (A): HA 4.239 4.239 4.172 0.067 RESID 20 (A): C 179.032 179.032 178.045 0.987 RESID 20 (A): CA 54.924 54.924 54.291 0.633 RESID 20 (A): CB 18.621 18.621 18.685 -0.064 RESID 20 (A): H 8.616 8.616 8.644 -0.028 RESID 21 (K): N 115.771 115.771 116.544 -0.773 RESID 21 (K): HA 4.497 4.497 4.246 0.251 RESID 21 (K): C 176.615 176.615 176.652 -0.037 RESID 21 (K): CA 55.503 55.503 55.305 0.198 RESID 21 (K): CB 32.742 32.742 31.921 0.821 RESID 21 (K): H 7.767 7.767 7.756 0.011 RESID 22 (G): N 107.695 107.695 106.980 0.715 RESID 22 (G): C 174.843 174.843 174.499 0.344 RESID 22 (G): CA 45.297 45.297 45.328 -0.031 RESID 22 (G): H 8.317 8.317 7.879 0.438 RESID 23 (W): N 121.316 121.316 121.187 0.129 RESID 23 (W): HA 4.815 4.815 4.815 0.000 RESID 23 (W): C 176.754 176.754 176.519 0.235 RESID 23 (W): CA 58.291 58.291 54.896 3.395 RESID 23 (W): CB 28.127 28.127 28.050 0.077 RESID 23 (W): H 7.983 7.983 8.004 -0.021 RESID 24 (R): N 120.789 120.789 127.002 -6.213 RESID 24 (R): HA 5.496 5.496 4.918 0.578 RESID 24 (R): C 175.831 175.831 176.139 -0.308 RESID 24 (R): CA 54.755 54.755 54.794 -0.039 RESID 24 (R): CB 33.735 33.735 30.185 3.550 RESID 24 (R): H 9.046 9.046 9.395 -0.349 RESID 25 (K): N 126.507 126.507 129.248 -2.741 RESID 25 (K): HA 5.081 5.081 4.779 0.302 RESID 25 (K): C 175.648 175.648 175.628 0.020 RESID 25 (K): CA 56.071 56.071 57.100 -1.029 RESID 25 (K): CB 32.214 32.214 32.920 -0.706 RESID 25 (K): H 8.526 8.526 8.393 0.133 RESID 26 (E): N 126.009 126.009 124.024 1.985 RESID 26 (E): HA 5.275 5.275 5.111 0.164 RESID 26 (E): C 174.894 174.894 174.221 0.673 RESID 26 (E): CA 55.271 55.271 55.083 0.188 RESID 26 (E): CB 33.781 33.781 34.667 -0.887 RESID 26 (E): H 9.125 9.125 9.206 -0.081 RESID 27 (L): N 121.930 121.930 124.767 -2.837 RESID 27 (L): HA 5.788 5.788 4.864 0.924 RESID 27 (L): C 173.941 173.941 174.363 -0.422 RESID 27 (L): CA 53.859 53.859 53.936 -0.077 RESID 27 (L): CB 44.020 44.020 44.186 -0.166 RESID 27 (L): H 8.938 8.938 9.118 -0.180 RESID 28 (N): N 124.630 124.630 124.905 -0.275 RESID 28 (N): HA 5.411 5.411 5.227 0.184 RESID 28 (N): C 174.366 174.366 173.188 1.178 RESID 28 (N): CA 52.063 52.063 52.351 -0.288 RESID 28 (N): CB 44.430 44.430 43.366 1.064 RESID 28 (N): H 9.345 9.345 8.173 1.172 RESID 29 (R): N 118.443 118.443 121.871 -3.428 RESID 29 (R): HA 5.058 5.058 4.782 0.276 RESID 29 (R): C 175.779 175.779 174.522 1.257 RESID 29 (R): CA 56.091 56.091 55.644 0.447 RESID 29 (R): CB 31.710 31.710 31.177 0.532 RESID 29 (R): H 9.109 9.109 9.124 -0.015 RESID 30 (V): N 124.605 124.605 122.364 2.241 RESID 30 (V): HA 4.535 4.535 5.403 -0.868 RESID 30 (V): C 174.775 174.775 174.455 0.320 RESID 30 (V): CA 60.921 60.921 59.181 1.740 RESID 30 (V): CB 37.790 37.790 36.160 1.630 RESID 30 (V): H 9.054 9.054 8.584 0.470 RESID 31 (S): N 120.794 120.794 115.158 5.636 RESID 31 (S): HA 4.652 4.652 5.141 -0.489 RESID 31 (S): C 174.214 174.214 175.407 -1.193 RESID 31 (S): CA 56.279 56.279 57.052 -0.773 RESID 31 (S): CB 64.128 64.128 64.115 0.013 RESID 31 (S): H 8.667 8.667 8.904 -0.237 RESID 32 (W): N 132.303 132.303 128.200 4.103 RESID 32 (W): HA 5.105 5.105 4.525 0.580 RESID 32 (W): C 177.276 177.276 176.742 0.534 RESID 32 (W): CA 56.198 56.198 58.253 -2.055 RESID 32 (W): CB 29.968 29.968 28.068 1.900 RESID 32 (W): H 9.282 9.282 9.186 0.096 RESID 33 (N): N 124.979 124.979 122.179 2.800 RESID 33 (N): HA 4.257 4.257 4.390 -0.133 RESID 33 (N): C 174.030 174.030 174.711 -0.681 RESID 33 (N): CA 54.709 54.709 54.725 -0.016 RESID 33 (N): CB 37.921 37.921 37.218 0.703 RESID 33 (N): H 9.813 9.813 8.729 1.084 RESID 34 (D): N 111.880 111.880 113.883 -2.003 RESID 34 (D): HA 4.126 4.126 4.242 -0.116 RESID 34 (D): CA 56.130 56.130 55.339 0.791 RESID 34 (D): CB 39.760 39.760 40.168 -0.408 RESID 34 (D): H 9.251 9.251 8.213 1.038 RESID 35 (A): N 121.811 121.811 121.150 0.661 RESID 35 (A): HA 4.477 4.477 4.526 -0.049 RESID 35 (A): C 177.778 177.778 176.986 0.792 RESID 35 (A): CA 51.528 51.528 52.531 -1.003 RESID 35 (A): CB 20.445 20.445 20.516 -0.071 RESID 35 (A): H 7.625 7.625 7.605 0.020 RESID 36 (E): N 121.068 121.068 122.502 -1.434 RESID 36 (E): HA 4.390 4.390 4.732 -0.342 RESID 36 (E): CA 55.276 55.276 52.405 2.871 RESID 36 (E): CB 28.575 28.575 30.936 -2.361 RESID 36 (E): H 8.658 8.658 8.146 0.512 RESID 37 (P): HA 4.289 4.289 4.633 -0.344 RESID 37 (P): C 175.799 175.799 175.775 0.024 RESID 37 (P): CA 63.105 63.105 62.336 0.769 RESID 37 (P): CB 32.076 32.076 31.588 0.488 RESID 38 (K): N 120.881 120.881 122.506 -1.625 RESID 38 (K): HA 4.700 4.700 4.214 0.486 RESID 38 (K): C 176.906 176.906 174.489 2.417 RESID 38 (K): CA 54.399 54.399 54.552 -0.153 RESID 38 (K): CB 37.217 37.217 35.843 1.374 RESID 38 (K): H 8.316 8.316 8.717 -0.401 RESID 39 (Y): N 119.792 119.792 119.036 0.756 RESID 39 (Y): HA 4.636 4.636 4.648 -0.012 RESID 39 (Y): C 175.834 175.834 175.089 0.745 RESID 39 (Y): CA 60.228 60.228 57.784 2.444 RESID 39 (Y): CB 38.683 38.683 39.145 -0.462 RESID 39 (Y): H 8.508 8.508 7.969 0.539 RESID 40 (D): N 126.502 126.502 122.641 3.861 RESID 40 (D): HA 5.597 5.597 5.324 0.273 RESID 40 (D): C 175.283 175.283 174.052 1.231 RESID 40 (D): CA 55.053 55.053 53.863 1.190 RESID 40 (D): CB 48.656 48.656 45.451 3.205 RESID 40 (D): H 9.219 9.219 8.471 0.748 RESID 41 (I): N 125.910 125.910 124.897 1.013 RESID 41 (I): HA 5.722 5.722 4.970 0.752 RESID 41 (I): C 174.167 174.167 173.635 0.532 RESID 41 (I): CA 60.734 60.734 59.865 0.869 RESID 41 (I): CB 40.198 40.198 39.887 0.311 RESID 41 (I): H 8.972 8.972 8.789 0.183 RESID 42 (R): N 120.300 120.300 126.792 -6.492 RESID 42 (R): HA 4.716 4.716 4.779 -0.063 RESID 42 (R): CA 54.826 54.826 54.846 -0.020 RESID 42 (R): CB 32.665 32.665 35.398 -2.733 RESID 42 (R): H 8.320 8.320 8.683 -0.363 RESID 43 (T): HA 5.585 5.585 5.457 0.128 RESID 43 (T): C 173.294 173.294 173.207 0.087 RESID 43 (T): CA 60.847 60.847 59.798 1.049 RESID 43 (T): CB 69.961 69.961 71.073 -1.111 RESID 44 (W): N 122.747 122.747 123.794 -1.047 RESID 44 (W): HA 4.945 4.945 4.787 0.158 RESID 44 (W): C 175.056 175.056 175.923 -0.867 RESID 44 (W): CA 56.107 56.107 55.824 0.283 RESID 44 (W): CB 34.506 34.506 32.797 1.709 RESID 44 (W): H 9.180 9.180 8.948 0.232 RESID 45 (S): N 117.385 117.385 116.199 1.186 RESID 45 (S): HA 2.300 2.300 4.925 -2.625 RESID 45 (S): CA 56.481 56.481 56.778 -0.297 RESID 45 (S): CB 60.743 60.743 62.354 -1.611 RESID 45 (S): H 7.879 7.879 8.357 -0.478 RESID 46 (P): HA 4.104 4.104 4.462 -0.358 RESID 46 (P): CA 64.990 64.990 65.638 -0.648 RESID 46 (P): CB 31.272 31.272 31.807 -0.535 RESID 47 (D): HA 4.520 4.520 4.630 -0.110 RESID 47 (D): C 175.629 175.629 175.610 0.019 RESID 47 (D): CA 53.453 53.453 52.952 0.501 RESID 47 (D): CB 40.239 40.239 40.957 -0.718 RESID 48 (H): N 111.320 111.320 116.470 -5.150 RESID 48 (H): HA 3.916 3.916 4.466 -0.550 RESID 48 (H): CA 60.347 60.347 57.875 2.472 RESID 48 (H): CB 25.499 25.499 27.969 -2.470 RESID 48 (H): H 8.269 8.269 8.241 0.028 RESID 49 (E): N 114.659 114.659 115.323 -0.664 RESID 49 (E): HA 4.447 4.447 4.423 0.024 RESID 49 (E): C 176.394 176.394 175.953 0.441 RESID 49 (E): CA 57.940 57.940 58.108 -0.168 RESID 49 (E): CB 30.641 30.641 31.658 -1.017 RESID 49 (E): H 7.381 7.381 8.272 -0.891 RESID 50 (K): N 118.126 118.126 118.218 -0.092 RESID 50 (K): HA 4.665 4.665 4.688 -0.023 RESID 50 (K): CA 54.431 54.431 54.325 0.106 RESID 50 (K): CB 36.543 36.543 36.430 0.113 RESID 50 (K): H 8.067 8.067 8.010 0.057 RESID 51 (M): HA 4.936 4.936 4.420 0.516 RESID 51 (M): CA 54.048 54.048 53.337 0.711 RESID 51 (M): CB 33.768 33.768 34.713 -0.945 RESID 52 (G): C 173.534 173.534 172.351 1.183 RESID 52 (G): CA 43.060 43.060 44.331 -1.271 RESID 53 (K): N 118.012 118.012 119.573 -1.561 RESID 53 (K): HA 4.155 4.155 4.443 -0.288 RESID 53 (K): C 176.818 176.818 176.233 0.585 RESID 53 (K): CA 56.478 56.478 56.122 0.356 RESID 53 (K): CB 33.117 33.117 33.362 -0.245 RESID 53 (K): H 8.132 8.132 8.148 -0.016 RESID 54 (G): N 109.836 109.836 107.769 2.067 RESID 54 (G): C 170.848 170.848 172.763 -1.915 RESID 54 (G): CA 46.701 46.701 44.809 1.892 RESID 54 (G): H 8.079 8.079 8.140 -0.061 RESID 55 (I): N 119.382 119.382 121.842 -2.460 RESID 55 (I): HA 4.956 4.956 4.633 0.323 RESID 55 (I): C 171.737 171.737 173.762 -2.025 RESID 55 (I): CA 57.059 57.059 60.466 -3.407 RESID 55 (I): CB 44.241 44.241 41.492 2.749 RESID 55 (I): H 8.661 8.661 8.364 0.297 RESID 56 (T): N 113.795 113.795 122.496 -8.701 RESID 56 (T): HA 5.607 5.607 4.868 0.739 RESID 56 (T): C 174.417 174.417 173.639 0.778 RESID 56 (T): CA 59.098 59.098 61.650 -2.552 RESID 56 (T): CB 72.153 72.153 70.215 1.938 RESID 56 (T): H 7.916 7.916 8.421 -0.505 RESID 57 (L): N 121.044 121.044 127.271 -6.227 RESID 57 (L): HA 5.311 5.311 4.953 0.358 RESID 57 (L): C 176.150 176.150 175.597 0.553 RESID 57 (L): CA 53.264 53.264 53.811 -0.547 RESID 57 (L): CB 45.901 45.901 45.239 0.662 RESID 57 (L): H 9.421 9.421 9.124 0.297 RESID 58 (S): N 119.548 119.548 118.521 1.027 RESID 58 (S): HA 4.734 4.734 4.525 0.209 RESID 58 (S): C 174.786 174.786 175.566 -0.780 RESID 58 (S): CA 56.948 56.948 58.160 -1.212 RESID 58 (S): CB 65.726 65.726 64.231 1.495 RESID 58 (S): H 9.771 9.771 9.508 0.263 RESID 59 (E): N 120.827 120.827 123.188 -2.361 RESID 59 (E): HA 4.319 4.319 4.130 0.189 RESID 59 (E): C 179.806 179.806 178.708 1.098 RESID 59 (E): CA 60.913 60.913 61.160 -0.247 RESID 59 (E): CB 29.538 29.538 29.309 0.229 RESID 59 (E): H 9.394 9.394 9.181 0.213 RESID 60 (E): N 119.587 119.587 119.478 0.109 RESID 60 (E): HA 4.188 4.188 4.114 0.074 RESID 60 (E): C 179.686 179.686 178.823 0.863 RESID 60 (E): CA 60.279 60.279 59.546 0.733 RESID 60 (E): CB 29.559 29.559 28.728 0.831 RESID 60 (E): H 8.905 8.905 8.863 0.042 RESID 61 (E): N 120.145 120.145 120.037 0.108 RESID 61 (E): HA 4.037 4.037 4.084 -0.047 RESID 61 (E): C 178.530 178.530 178.882 -0.352 RESID 61 (E): CA 59.118 59.118 58.950 0.168 RESID 61 (E): CB 30.976 30.976 29.292 1.684 RESID 61 (E): H 8.013 8.013 8.398 -0.385 RESID 62 (F): N 119.925 119.925 120.555 -0.630 RESID 62 (F): HA 3.927 3.927 4.054 -0.127 RESID 62 (F): C 176.783 176.783 177.551 -0.768 RESID 62 (F): CA 61.827 61.827 61.425 0.402 RESID 62 (F): CB 40.216 40.216 38.933 1.283 RESID 62 (F): H 9.192 9.192 8.905 0.287 RESID 63 (G): N 104.854 104.854 107.483 -2.629 RESID 63 (G): C 176.854 176.854 176.073 0.781 RESID 63 (G): CA 47.178 47.178 47.498 -0.320 RESID 63 (G): H 8.316 8.316 8.730 -0.414 RESID 64 (V): N 123.719 123.719 123.205 0.514 RESID 64 (V): HA 3.663 3.663 3.715 -0.052 RESID 64 (V): C 177.644 177.644 177.981 -0.337 RESID 64 (V): CA 67.090 67.090 65.889 1.200 RESID 64 (V): CB 31.367 31.367 31.059 0.308 RESID 64 (V): H 7.759 7.759 7.952 -0.193 RESID 65 (L): N 120.099 120.099 121.237 -1.138 RESID 65 (L): HA 3.672 3.672 3.893 -0.221 RESID 65 (L): C 177.636 177.636 178.730 -1.094 RESID 65 (L): CA 58.552 58.552 58.439 0.113 RESID 65 (L): CB 41.358 41.358 41.645 -0.286 RESID 65 (L): H 7.660 7.660 8.109 -0.449 RESID 66 (L): N 115.733 115.733 118.127 -2.394 RESID 66 (L): HA 3.556 3.556 3.647 -0.091 RESID 66 (L): C 179.729 179.729 178.820 0.909 RESID 66 (L): CA 58.069 58.069 58.122 -0.053 RESID 66 (L): CB 41.625 41.625 41.029 0.596 RESID 66 (L): H 8.083 8.083 8.264 -0.181 RESID 67 (K): N 119.120 119.120 120.027 -0.907 RESID 67 (K): HA 3.965 3.965 3.816 0.149 RESID 67 (K): C 179.379 179.379 178.979 0.400 RESID 67 (K): CA 59.227 59.227 59.861 -0.634 RESID 67 (K): CB 32.737 32.737 32.237 0.500 RESID 67 (K): H 7.861 7.861 8.306 -0.445 RESID 68 (E): N 116.924 116.924 118.843 -1.919 RESID 68 (E): HA 4.409 4.409 4.063 0.346 RESID 68 (E): CA 57.712 57.712 58.866 -1.154 RESID 68 (E): CB 29.586 29.586 29.413 0.173 RESID 68 (E): H 8.319 8.319 8.006 0.313 RESID 69 (L): N 120.032 120.032 120.004 0.028 RESID 69 (L): HA 4.107 4.107 3.935 0.172 RESID 69 (L): CA 57.563 57.563 57.475 0.088 RESID 69 (L): CB 41.373 41.373 41.434 -0.061 RESID 69 (L): H 8.233 8.233 8.493 -0.260 RESID 70 (G): N 105.472 105.472 105.726 -0.254 RESID 70 (G): C 174.986 174.986 175.672 -0.686 RESID 70 (G): CA 46.704 46.704 46.929 -0.225 RESID 70 (G): H 7.960 7.960 8.643 -0.683 RESID 71 (N): N 118.596 118.596 119.339 -0.743 RESID 71 (N): HA 4.681 4.681 4.847 -0.166 RESID 71 (N): C 176.412 176.412 178.015 -1.603 RESID 71 (N): CA 54.407 54.407 55.094 -0.687 RESID 71 (N): CB 38.729 38.729 38.635 0.094 RESID 71 (N): H 7.857 7.857 7.659 0.198 RESID 72 (K): N 119.973 119.973 120.391 -0.418 RESID 72 (K): HA 4.282 4.282 4.116 0.166 RESID 72 (K): CA 57.338 57.338 58.293 -0.955 RESID 72 (K): CB 32.755 32.755 32.115 0.640 RESID 72 (K): H 8.100 8.100 7.969 0.131 RESID 73 (L): HA 4.281 4.281 4.283 -0.002 RESID 73 (L): CA 55.774 55.774 55.089 0.685 RESID 73 (L): CB 41.983 41.983 42.314 -0.331 N HA C CA CB H RESID 3 (D): ----- 0.215 -0.600 -1.220 0.247 ----- RESID 4 (K): 2.020 -0.134 0.347 1.101 2.044 0.381 RESID 5 (L): 0.925 0.061 -1.037 0.117 0.274 -0.054 RESID 6 (K): 2.824 -0.001 -1.039 -0.484 1.451 0.068 RESID 7 (F): 0.381 -0.194 -0.146 0.094 0.503 -0.578 RESID 8 (E): -0.504 -0.052 0.746 0.603 0.865 -0.438 RESID 9 (I): -0.274 -0.519 -1.065 -0.023 -1.519 0.470 RESID 10 (I): 2.684 -0.202 -0.123 -1.622 -0.786 -0.547 RESID 11 (E): -0.728 -0.162 -0.283 0.174 1.555 -0.224 RESID 12 (E): 3.943 0.573 1.224 -1.937 -0.374 -0.067 RESID 13 (L): -1.566 0.142 -1.020 1.486 -1.132 -0.494 RESID 14 (I): -2.389 0.107 0.841 0.957 3.023 0.132 RESID 15 (V): 3.446 -0.243 0.162 2.368 -0.793 0.341 RESID 16 (L): -1.112 -0.352 -1.231 1.037 -0.625 0.855 RESID 17 (S): -3.419 -0.067 0.042 -0.171 -1.033 -0.206 RESID 18 (E): -0.885 0.291 -0.760 0.060 2.640 -0.072 RESID 19 (N): 2.259 0.364 ----- -2.309 -0.223 0.349 RESID 20 (A): -1.765 0.067 0.987 0.633 -0.064 -0.028 RESID 21 (K): -0.773 0.251 -0.037 0.198 0.821 0.011 RESID 22 (G): 0.715 ----- 0.344 -0.031 ----- 0.438 RESID 23 (W): 0.129 0.000 0.235 3.395 0.077 -0.021 RESID 24 (R): -6.213 0.578 -0.308 -0.039 3.550 -0.349 RESID 25 (K): -2.741 0.302 0.020 -1.029 -0.706 0.133 RESID 26 (E): 1.985 0.164 0.673 0.188 -0.887 -0.081 RESID 27 (L): -2.837 0.924 -0.422 -0.077 -0.166 -0.180 RESID 28 (N): -0.275 0.184 1.178 -0.288 1.064 1.172 RESID 29 (R): -3.428 0.276 1.257 0.447 0.532 -0.015 RESID 30 (V): 2.241 -0.868 0.320 1.740 1.630 0.470 RESID 31 (S): 5.636 -0.489 -1.193 -0.773 0.013 -0.237 RESID 32 (W): 4.103 0.580 0.534 -2.055 1.900 0.096 RESID 33 (N): 2.800 -0.133 -0.681 -0.016 0.703 1.084 RESID 34 (D): -2.003 -0.116 ----- 0.791 -0.408 1.038 RESID 35 (A): 0.661 -0.049 0.792 -1.003 -0.071 0.020 RESID 36 (E): -1.434 -0.342 ----- 2.871 -2.361 0.512 RESID 37 (P): ----- -0.344 0.024 0.769 0.488 ----- RESID 38 (K): -1.625 0.486 2.417 -0.153 1.374 -0.401 RESID 39 (Y): 0.756 -0.012 0.745 2.444 -0.462 0.539 RESID 40 (D): 3.861 0.273 1.231 1.190 3.205 0.748 RESID 41 (I): 1.013 0.752 0.532 0.869 0.311 0.183 RESID 42 (R): -6.492 -0.063 ----- -0.020 -2.733 -0.363 RESID 43 (T): ----- 0.128 0.087 1.049 -1.111 ----- RESID 44 (W): -1.047 0.158 -0.867 0.283 1.709 0.232 RESID 45 (S): 1.186 -2.625 ----- -0.297 -1.611 -0.478 RESID 46 (P): ----- -0.358 ----- -0.648 -0.535 ----- RESID 47 (D): ----- -0.110 0.019 0.501 -0.718 ----- RESID 48 (H): -5.150 -0.550 ----- 2.472 -2.470 0.028 RESID 49 (E): -0.664 0.024 0.441 -0.168 -1.017 -0.891 RESID 50 (K): -0.092 -0.023 ----- 0.106 0.113 0.057 RESID 51 (M): ----- 0.516 ----- 0.711 -0.945 ----- RESID 52 (G): ----- ----- 1.183 -1.271 ----- ----- RESID 53 (K): -1.561 -0.288 0.585 0.356 -0.245 -0.016 RESID 54 (G): 2.067 ----- -1.915 1.892 ----- -0.061 RESID 55 (I): -2.460 0.323 -2.025 -3.407 2.749 0.297 RESID 56 (T): -8.701 0.739 0.778 -2.552 1.938 -0.505 RESID 57 (L): -6.227 0.358 0.553 -0.547 0.662 0.297 RESID 58 (S): 1.027 0.209 -0.780 -1.212 1.495 0.263 RESID 59 (E): -2.361 0.189 1.098 -0.247 0.229 0.213 RESID 60 (E): 0.109 0.074 0.863 0.733 0.831 0.042 RESID 61 (E): 0.108 -0.047 -0.352 0.168 1.684 -0.385 RESID 62 (F): -0.630 -0.127 -0.768 0.402 1.283 0.287 RESID 63 (G): -2.629 ----- 0.781 -0.320 ----- -0.414 RESID 64 (V): 0.514 -0.052 -0.337 1.200 0.308 -0.193 RESID 65 (L): -1.138 -0.221 -1.094 0.113 -0.286 -0.449 RESID 66 (L): -2.394 -0.091 0.909 -0.053 0.596 -0.181 RESID 67 (K): -0.907 0.149 0.400 -0.634 0.500 -0.445 RESID 68 (E): -1.919 0.346 ----- -1.154 0.173 0.313 RESID 69 (L): 0.028 0.172 ----- 0.088 -0.061 -0.260 RESID 70 (G): -0.254 ----- -0.686 -0.225 ----- -0.683 RESID 71 (N): -0.743 -0.166 -1.603 -0.687 0.094 0.198 RESID 72 (K): -0.418 0.166 ----- -0.955 0.640 0.131 RESID 73 (L): ----- -0.002 ----- 0.685 -0.331 ----- DATA CS_STAT_INFO N RMS: 2.709 ppm Count: 63 Average Difference: 0.513 +/- 2.681 ppm DATA CS_STAT_INFO HA RMS: 0.450 ppm Count: 77 Average Difference: -0.025 +/- 0.452 ppm DATA CS_STAT_INFO C RMS: 0.894 ppm Count: 58 Average Difference: -0.034 +/- 0.901 ppm DATA CS_STAT_INFO CA RMS: 1.206 ppm Count: 72 Average Difference: -0.098 +/- 1.210 ppm DATA CS_STAT_INFO CB RMS: 1.324 ppm Count: 67 Average Difference: -0.287 +/- 1.302 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 63 Average Difference: -0.033 +/- 0.428 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.074 4.074 4.472 -0.398 RESID 2 (A): CA 51.966 51.966 51.529 0.437 RESID 2 (A): CB 19.732 19.732 19.612 0.120 RESID 3 (D): HA 4.632 4.632 4.516 0.116 RESID 3 (D): C 175.822 175.822 176.348 -0.526 RESID 3 (D): CA 54.440 54.440 55.559 -1.119 RESID 3 (D): CB 41.577 41.577 41.260 0.318 RESID 4 (K): N 121.655 121.655 119.977 1.678 RESID 4 (K): HA 4.379 4.379 4.572 -0.193 RESID 4 (K): C 176.011 176.011 175.783 0.228 RESID 4 (K): CA 56.213 56.213 55.001 1.212 RESID 4 (K): CB 33.407 33.407 31.921 1.486 RESID 4 (K): H 8.394 8.394 7.979 0.415 RESID 5 (L): N 125.369 125.369 124.437 0.932 RESID 5 (L): HA 4.351 4.351 4.290 0.061 RESID 5 (L): C 175.682 175.682 176.813 -1.131 RESID 5 (L): CA 55.117 55.117 55.037 0.080 RESID 5 (L): CB 43.197 43.197 42.826 0.371 RESID 5 (L): H 8.136 8.136 8.153 -0.017 RESID 6 (K): N 126.844 126.844 125.104 1.740 RESID 6 (K): HA 4.451 4.451 4.451 0.000 RESID 6 (K): C 174.665 174.665 175.648 -0.983 RESID 6 (K): CA 55.974 55.974 56.255 -0.282 RESID 6 (K): CB 34.386 34.386 32.777 1.609 RESID 6 (K): H 8.615 8.615 8.591 0.024 RESID 7 (F): N 119.818 119.818 119.737 0.081 RESID 7 (F): HA 5.343 5.343 5.547 -0.204 RESID 7 (F): C 173.569 173.569 173.768 -0.199 RESID 7 (F): CA 55.813 55.813 55.671 0.142 RESID 7 (F): CB 42.975 42.975 42.447 0.528 RESID 7 (F): H 7.734 7.734 8.271 -0.537 RESID 8 (E): N 119.165 119.165 119.172 -0.007 RESID 8 (E): HA 4.158 4.158 4.232 -0.074 RESID 8 (E): C 175.026 175.026 174.260 0.766 RESID 8 (E): CA 55.221 55.221 54.462 0.759 RESID 8 (E): CB 33.699 33.699 32.917 0.782 RESID 8 (E): H 8.295 8.295 8.771 -0.476 RESID 9 (I): N 127.619 127.619 127.601 0.018 RESID 9 (I): HA 3.768 3.768 4.188 -0.420 RESID 9 (I): C 174.902 174.902 175.848 -0.946 RESID 9 (I): CA 62.505 62.505 62.394 0.111 RESID 9 (I): CB 36.094 36.094 37.679 -1.585 RESID 9 (I): H 9.157 9.157 8.677 0.480 RESID 10 (I): N 131.245 131.245 128.845 2.400 RESID 10 (I): HA 3.861 3.861 4.076 -0.215 RESID 10 (I): C 176.247 176.247 176.328 -0.081 RESID 10 (I): CA 60.554 60.554 62.285 -1.731 RESID 10 (I): CB 37.406 37.406 38.461 -1.055 RESID 10 (I): H 8.428 8.428 8.965 -0.537 RESID 11 (E): N 117.669 117.669 118.493 -0.824 RESID 11 (E): HA 4.315 4.315 4.505 -0.190 RESID 11 (E): C 174.155 174.155 174.614 -0.459 RESID 11 (E): CA 55.755 55.755 55.345 0.410 RESID 11 (E): CB 34.386 34.386 33.034 1.352 RESID 11 (E): H 7.551 7.551 7.815 -0.264 RESID 12 (E): N 128.587 128.587 125.172 3.415 RESID 12 (E): HA 5.214 5.214 4.627 0.587 RESID 12 (E): C 176.877 176.877 175.960 0.917 RESID 12 (E): CA 54.801 54.801 56.968 -2.167 RESID 12 (E): CB 30.137 30.137 29.702 0.435 RESID 12 (E): H 8.762 8.762 8.826 -0.064 RESID 13 (L): N 122.508 122.508 124.070 -1.562 RESID 13 (L): HA 4.872 4.872 4.437 0.435 RESID 13 (L): C 176.060 176.060 177.212 -1.152 RESID 13 (L): CA 57.372 57.372 55.669 1.703 RESID 13 (L): CB 42.284 42.284 43.311 -1.027 RESID 13 (L): H 8.058 8.058 8.386 -0.328 RESID 14 (I): N 115.422 115.422 117.526 -2.104 RESID 14 (I): HA 4.553 4.553 4.438 0.115 RESID 14 (I): C 174.893 174.893 174.051 0.842 RESID 14 (I): CA 60.586 60.586 59.739 0.848 RESID 14 (I): CB 44.329 44.329 41.511 2.818 RESID 14 (I): H 8.450 8.450 8.373 0.077 RESID 15 (V): N 129.108 129.108 125.551 3.557 RESID 15 (V): HA 4.196 4.196 4.420 -0.224 RESID 15 (V): C 175.180 175.180 175.036 0.144 RESID 15 (V): CA 63.288 63.288 60.957 2.331 RESID 15 (V): CB 32.117 32.117 32.712 -0.595 RESID 15 (V): H 8.867 8.867 8.520 0.347 RESID 16 (L): N 127.846 127.846 129.072 -1.226 RESID 16 (L): HA 4.317 4.317 4.640 -0.323 RESID 16 (L): C 176.070 176.070 177.341 -1.271 RESID 16 (L): CA 57.252 57.252 56.372 0.880 RESID 16 (L): CB 42.035 42.035 42.615 -0.580 RESID 16 (L): H 9.555 9.555 8.800 0.755 RESID 17 (S): N 107.073 107.073 110.539 -3.466 RESID 17 (S): HA 4.540 4.540 4.630 -0.090 RESID 17 (S): C 172.277 172.277 172.239 0.038 RESID 17 (S): CA 57.882 57.882 58.063 -0.181 RESID 17 (S): CB 64.046 64.046 65.178 -1.132 RESID 17 (S): H 7.699 7.699 7.861 -0.162 RESID 18 (E): N 119.235 119.235 119.980 -0.745 RESID 18 (E): HA 5.143 5.143 5.035 0.108 RESID 18 (E): C 175.469 175.469 176.048 -0.579 RESID 18 (E): CA 55.248 55.248 55.066 0.182 RESID 18 (E): CB 33.454 33.454 31.323 2.131 RESID 18 (E): H 8.437 8.437 8.510 -0.073 RESID 19 (N): N 123.988 123.988 122.206 1.782 RESID 19 (N): HA 5.097 5.097 4.696 0.401 RESID 19 (N): CA 50.916 50.916 53.536 -2.620 RESID 19 (N): CB 39.482 39.482 39.709 -0.227 RESID 19 (N): H 8.779 8.779 8.429 0.350 RESID 20 (A): N 120.854 120.854 122.737 -1.883 RESID 20 (A): HA 4.239 4.239 4.178 0.061 RESID 20 (A): C 179.032 179.032 178.147 0.885 RESID 20 (A): CA 54.924 54.924 54.245 0.679 RESID 20 (A): CB 18.621 18.621 18.724 -0.103 RESID 20 (A): H 8.616 8.616 8.660 -0.044 RESID 21 (K): N 115.771 115.771 116.586 -0.815 RESID 21 (K): HA 4.497 4.497 4.211 0.286 RESID 21 (K): C 176.615 176.615 176.769 -0.154 RESID 21 (K): CA 55.503 55.503 55.589 -0.086 RESID 21 (K): CB 32.742 32.742 32.146 0.596 RESID 21 (K): H 7.767 7.767 7.666 0.101 RESID 22 (G): N 107.695 107.695 106.836 0.859 RESID 22 (G): C 174.843 174.843 174.484 0.359 RESID 22 (G): CA 45.297 45.297 45.248 0.049 RESID 22 (G): H 8.317 8.317 7.878 0.439 RESID 23 (W): N 121.316 121.316 121.348 -0.032 RESID 23 (W): HA 4.815 4.815 4.891 -0.076 RESID 23 (W): C 176.754 176.754 176.487 0.267 RESID 23 (W): CA 58.291 58.291 54.917 3.374 RESID 23 (W): CB 28.127 28.127 28.061 0.066 RESID 23 (W): H 7.983 7.983 8.035 -0.052 RESID 24 (R): N 120.789 120.789 126.945 -6.156 RESID 24 (R): HA 5.496 5.496 4.888 0.608 RESID 24 (R): C 175.831 175.831 176.273 -0.442 RESID 24 (R): CA 54.755 54.755 54.776 -0.021 RESID 24 (R): CB 33.735 33.735 30.068 3.667 RESID 24 (R): H 9.046 9.046 9.289 -0.243 RESID 25 (K): N 126.507 126.507 129.406 -2.899 RESID 25 (K): HA 5.081 5.081 4.845 0.236 RESID 25 (K): C 175.648 175.648 175.635 0.013 RESID 25 (K): CA 56.071 56.071 57.002 -0.931 RESID 25 (K): CB 32.214 32.214 32.784 -0.570 RESID 25 (K): H 8.526 8.526 8.586 -0.060 RESID 26 (E): N 126.009 126.009 124.091 1.918 RESID 26 (E): HA 5.275 5.275 5.125 0.150 RESID 26 (E): C 174.894 174.894 174.177 0.717 RESID 26 (E): CA 55.271 55.271 55.017 0.254 RESID 26 (E): CB 33.781 33.781 34.720 -0.939 RESID 26 (E): H 9.125 9.125 9.168 -0.043 RESID 27 (L): N 121.930 121.930 124.630 -2.700 RESID 27 (L): HA 5.788 5.788 5.017 0.771 RESID 27 (L): C 173.941 173.941 174.402 -0.461 RESID 27 (L): CA 53.859 53.859 53.842 0.017 RESID 27 (L): CB 44.020 44.020 44.214 -0.194 RESID 27 (L): H 8.938 8.938 9.080 -0.142 RESID 28 (N): N 124.630 124.630 125.158 -0.528 RESID 28 (N): HA 5.411 5.411 5.247 0.164 RESID 28 (N): C 174.366 174.366 173.321 1.045 RESID 28 (N): CA 52.063 52.063 52.342 -0.279 RESID 28 (N): CB 44.430 44.430 43.459 0.971 RESID 28 (N): H 9.345 9.345 8.403 0.942 RESID 29 (R): N 118.443 118.443 122.427 -3.984 RESID 29 (R): HA 5.058 5.058 4.935 0.123 RESID 29 (R): C 175.779 175.779 174.611 1.168 RESID 29 (R): CA 56.091 56.091 55.670 0.421 RESID 29 (R): CB 31.710 31.710 31.120 0.590 RESID 29 (R): H 9.109 9.109 9.007 0.102 RESID 30 (V): N 124.605 124.605 122.367 2.238 RESID 30 (V): HA 4.535 4.535 5.359 -0.824 RESID 30 (V): C 174.775 174.775 174.323 0.452 RESID 30 (V): CA 60.921 60.921 59.174 1.747 RESID 30 (V): CB 37.790 37.790 36.240 1.550 RESID 30 (V): H 9.054 9.054 8.757 0.297 RESID 31 (S): N 120.794 120.794 115.151 5.643 RESID 31 (S): HA 4.652 4.652 5.158 -0.506 RESID 31 (S): C 174.214 174.214 175.377 -1.163 RESID 31 (S): CA 56.279 56.279 57.089 -0.810 RESID 31 (S): CB 64.128 64.128 64.049 0.079 RESID 31 (S): H 8.667 8.667 8.861 -0.194 RESID 32 (W): N 132.303 132.303 127.960 4.343 RESID 32 (W): HA 5.105 5.105 4.535 0.570 RESID 32 (W): C 177.276 177.276 177.223 0.053 RESID 32 (W): CA 56.198 56.198 57.996 -1.798 RESID 32 (W): CB 29.968 29.968 28.101 1.867 RESID 32 (W): H 9.282 9.282 9.180 0.102 RESID 33 (N): N 124.979 124.979 123.548 1.431 RESID 33 (N): HA 4.257 4.257 4.382 -0.125 RESID 33 (N): C 174.030 174.030 174.745 -0.715 RESID 33 (N): CA 54.709 54.709 54.785 -0.076 RESID 33 (N): CB 37.921 37.921 36.998 0.923 RESID 33 (N): H 9.813 9.813 8.865 0.948 RESID 34 (D): N 111.880 111.880 114.079 -2.199 RESID 34 (D): HA 4.126 4.126 4.226 -0.100 RESID 34 (D): CA 56.130 56.130 55.769 0.361 RESID 34 (D): CB 39.760 39.760 40.133 -0.373 RESID 34 (D): H 9.251 9.251 8.294 0.957 RESID 35 (A): N 121.811 121.811 120.736 1.075 RESID 35 (A): HA 4.477 4.477 4.521 -0.044 RESID 35 (A): C 177.778 177.778 177.091 0.687 RESID 35 (A): CA 51.528 51.528 52.337 -0.809 RESID 35 (A): CB 20.445 20.445 20.303 0.142 RESID 35 (A): H 7.625 7.625 7.770 -0.145 RESID 36 (E): N 121.068 121.068 121.648 -0.580 RESID 36 (E): HA 4.390 4.390 4.682 -0.292 RESID 36 (E): CA 55.276 55.276 52.346 2.930 RESID 36 (E): CB 28.575 28.575 30.764 -2.189 RESID 36 (E): H 8.658 8.658 8.466 0.192 RESID 37 (P): HA 4.289 4.289 4.634 -0.345 RESID 37 (P): C 175.799 175.799 175.741 0.058 RESID 37 (P): CA 63.105 63.105 62.156 0.949 RESID 37 (P): CB 32.076 32.076 31.881 0.195 RESID 38 (K): N 120.881 120.881 122.808 -1.927 RESID 38 (K): HA 4.700 4.700 4.321 0.379 RESID 38 (K): C 176.906 176.906 174.836 2.070 RESID 38 (K): CA 54.399 54.399 54.262 0.137 RESID 38 (K): CB 37.217 37.217 36.501 0.716 RESID 38 (K): H 8.316 8.316 8.850 -0.534 RESID 39 (Y): N 119.792 119.792 118.823 0.969 RESID 39 (Y): HA 4.636 4.636 4.780 -0.144 RESID 39 (Y): C 175.834 175.834 174.819 1.015 RESID 39 (Y): CA 60.228 60.228 57.198 3.030 RESID 39 (Y): CB 38.683 38.683 38.910 -0.227 RESID 39 (Y): H 8.508 8.508 7.787 0.721 RESID 40 (D): N 126.502 126.502 123.021 3.481 RESID 40 (D): HA 5.597 5.597 5.381 0.216 RESID 40 (D): C 175.283 175.283 174.162 1.121 RESID 40 (D): CA 55.053 55.053 53.503 1.550 RESID 40 (D): CB 48.656 48.656 45.486 3.170 RESID 40 (D): H 9.219 9.219 8.705 0.514 RESID 41 (I): N 125.910 125.910 125.210 0.700 RESID 41 (I): HA 5.722 5.722 5.049 0.673 RESID 41 (I): C 174.167 174.167 173.663 0.504 RESID 41 (I): CA 60.734 60.734 59.829 0.905 RESID 41 (I): CB 40.198 40.198 39.836 0.362 RESID 41 (I): H 8.972 8.972 8.698 0.274 RESID 42 (R): N 120.300 120.300 127.091 -6.791 RESID 42 (R): HA 4.716 4.716 4.809 -0.093 RESID 42 (R): CA 54.826 54.826 54.954 -0.128 RESID 42 (R): CB 32.665 32.665 35.326 -2.661 RESID 42 (R): H 8.320 8.320 8.801 -0.481 RESID 43 (T): HA 5.585 5.585 5.505 0.080 RESID 43 (T): C 173.294 173.294 173.185 0.109 RESID 43 (T): CA 60.847 60.847 59.178 1.669 RESID 43 (T): CB 69.961 69.961 70.996 -1.036 RESID 44 (W): N 122.747 122.747 123.230 -0.483 RESID 44 (W): HA 4.945 4.945 4.798 0.147 RESID 44 (W): C 175.056 175.056 176.296 -1.240 RESID 44 (W): CA 56.107 56.107 55.809 0.297 RESID 44 (W): CB 34.506 34.506 32.482 2.024 RESID 44 (W): H 9.180 9.180 8.861 0.319 RESID 45 (S): N 117.385 117.385 116.226 1.159 RESID 45 (S): HA 2.300 2.300 4.956 -2.656 RESID 45 (S): CA 56.481 56.481 56.531 -0.050 RESID 45 (S): CB 60.743 60.743 62.162 -1.419 RESID 45 (S): H 7.879 7.879 8.355 -0.476 RESID 46 (P): HA 4.104 4.104 4.456 -0.352 RESID 46 (P): CA 64.990 64.990 65.421 -0.431 RESID 46 (P): CB 31.272 31.272 31.910 -0.638 RESID 47 (D): HA 4.520 4.520 4.634 -0.114 RESID 47 (D): C 175.629 175.629 175.414 0.215 RESID 47 (D): CA 53.453 53.453 53.367 0.086 RESID 47 (D): CB 40.239 40.239 40.796 -0.557 RESID 48 (H): N 111.320 111.320 116.354 -5.034 RESID 48 (H): HA 3.916 3.916 4.558 -0.642 RESID 48 (H): CA 60.347 60.347 57.642 2.705 RESID 48 (H): CB 25.499 25.499 27.792 -2.293 RESID 48 (H): H 8.269 8.269 8.207 0.062 RESID 49 (E): N 114.659 114.659 117.614 -2.955 RESID 49 (E): HA 4.447 4.447 4.477 -0.030 RESID 49 (E): C 176.394 176.394 176.716 -0.322 RESID 49 (E): CA 57.940 57.940 57.374 0.566 RESID 49 (E): CB 30.641 30.641 31.221 -0.580 RESID 49 (E): H 7.381 7.381 8.512 -1.131 RESID 50 (K): N 118.126 118.126 118.533 -0.407 RESID 50 (K): HA 4.665 4.665 4.559 0.106 RESID 50 (K): CA 54.431 54.431 54.474 -0.043 RESID 50 (K): CB 36.543 36.543 36.253 0.290 RESID 50 (K): H 8.067 8.067 8.173 -0.106 RESID 51 (M): HA 4.936 4.936 4.480 0.456 RESID 51 (M): CA 54.048 54.048 53.235 0.813 RESID 51 (M): CB 33.768 33.768 34.930 -1.162 RESID 52 (G): C 173.534 173.534 172.305 1.229 RESID 52 (G): CA 43.060 43.060 44.275 -1.214 RESID 53 (K): N 118.012 118.012 119.769 -1.757 RESID 53 (K): HA 4.155 4.155 4.428 -0.273 RESID 53 (K): C 176.818 176.818 176.219 0.599 RESID 53 (K): CA 56.478 56.478 56.342 0.136 RESID 53 (K): CB 33.117 33.117 33.225 -0.108 RESID 53 (K): H 8.132 8.132 8.202 -0.070 RESID 54 (G): N 109.836 109.836 108.239 1.597 RESID 54 (G): C 170.848 170.848 172.739 -1.891 RESID 54 (G): CA 46.701 46.701 44.791 1.910 RESID 54 (G): H 8.079 8.079 8.144 -0.065 RESID 55 (I): N 119.382 119.382 121.987 -2.605 RESID 55 (I): HA 4.956 4.956 4.592 0.364 RESID 55 (I): C 171.737 171.737 173.768 -2.031 RESID 55 (I): CA 57.059 57.059 60.365 -3.306 RESID 55 (I): CB 44.241 44.241 41.334 2.908 RESID 55 (I): H 8.661 8.661 8.332 0.329 RESID 56 (T): N 113.795 113.795 122.392 -8.597 RESID 56 (T): HA 5.607 5.607 4.948 0.659 RESID 56 (T): C 174.417 174.417 173.646 0.771 RESID 56 (T): CA 59.098 59.098 61.494 -2.396 RESID 56 (T): CB 72.153 72.153 70.249 1.904 RESID 56 (T): H 7.916 7.916 8.453 -0.537 RESID 57 (L): N 121.044 121.044 127.615 -6.571 RESID 57 (L): HA 5.311 5.311 4.945 0.366 RESID 57 (L): C 176.150 176.150 175.618 0.532 RESID 57 (L): CA 53.264 53.264 53.894 -0.630 RESID 57 (L): CB 45.901 45.901 44.896 1.005 RESID 57 (L): H 9.421 9.421 9.254 0.167 RESID 58 (S): N 119.548 119.548 118.135 1.413 RESID 58 (S): HA 4.734 4.734 4.655 0.079 RESID 58 (S): C 174.786 174.786 175.795 -1.009 RESID 58 (S): CA 56.948 56.948 57.498 -0.549 RESID 58 (S): CB 65.726 65.726 64.997 0.729 RESID 58 (S): H 9.771 9.771 9.529 0.242 RESID 59 (E): N 120.827 120.827 122.831 -2.004 RESID 59 (E): HA 4.319 4.319 4.126 0.193 RESID 59 (E): C 179.806 179.806 178.746 1.060 RESID 59 (E): CA 60.913 60.913 61.416 -0.503 RESID 59 (E): CB 29.538 29.538 29.370 0.168 RESID 59 (E): H 9.394 9.394 9.222 0.172 RESID 60 (E): N 119.587 119.587 119.269 0.318 RESID 60 (E): HA 4.188 4.188 4.111 0.077 RESID 60 (E): C 179.686 179.686 178.804 0.882 RESID 60 (E): CA 60.279 60.279 59.531 0.748 RESID 60 (E): CB 29.559 29.559 28.758 0.801 RESID 60 (E): H 8.905 8.905 8.844 0.061 RESID 61 (E): N 120.145 120.145 120.117 0.028 RESID 61 (E): HA 4.037 4.037 4.089 -0.052 RESID 61 (E): C 178.530 178.530 178.935 -0.405 RESID 61 (E): CA 59.118 59.118 58.893 0.225 RESID 61 (E): CB 30.976 30.976 29.323 1.653 RESID 61 (E): H 8.013 8.013 8.382 -0.369 RESID 62 (F): N 119.925 119.925 120.535 -0.610 RESID 62 (F): HA 3.927 3.927 4.074 -0.147 RESID 62 (F): C 176.783 176.783 177.484 -0.701 RESID 62 (F): CA 61.827 61.827 61.273 0.554 RESID 62 (F): CB 40.216 40.216 38.916 1.300 RESID 62 (F): H 9.192 9.192 8.953 0.239 RESID 63 (G): N 104.854 104.854 107.592 -2.738 RESID 63 (G): C 176.854 176.854 175.839 1.015 RESID 63 (G): CA 47.178 47.178 47.427 -0.249 RESID 63 (G): H 8.316 8.316 8.603 -0.287 RESID 64 (V): N 123.719 123.719 123.099 0.620 RESID 64 (V): HA 3.663 3.663 3.576 0.087 RESID 64 (V): C 177.644 177.644 177.648 -0.004 RESID 64 (V): CA 67.090 67.090 66.184 0.905 RESID 64 (V): CB 31.367 31.367 31.664 -0.297 RESID 64 (V): H 7.759 7.759 7.783 -0.024 RESID 65 (L): N 120.099 120.099 120.870 -0.771 RESID 65 (L): HA 3.672 3.672 3.906 -0.234 RESID 65 (L): C 177.636 177.636 178.358 -0.722 RESID 65 (L): CA 58.552 58.552 58.306 0.246 RESID 65 (L): CB 41.358 41.358 41.674 -0.316 RESID 65 (L): H 7.660 7.660 7.720 -0.060 RESID 66 (L): N 115.733 115.733 118.447 -2.714 RESID 66 (L): HA 3.556 3.556 3.605 -0.049 RESID 66 (L): C 179.729 179.729 178.818 0.911 RESID 66 (L): CA 58.069 58.069 58.177 -0.108 RESID 66 (L): CB 41.625 41.625 41.030 0.595 RESID 66 (L): H 8.083 8.083 8.247 -0.164 RESID 67 (K): N 119.120 119.120 119.882 -0.762 RESID 67 (K): HA 3.965 3.965 3.796 0.169 RESID 67 (K): C 179.379 179.379 179.049 0.330 RESID 67 (K): CA 59.227 59.227 59.852 -0.625 RESID 67 (K): CB 32.737 32.737 32.236 0.501 RESID 67 (K): H 7.861 7.861 8.278 -0.417 RESID 68 (E): N 116.924 116.924 118.711 -1.787 RESID 68 (E): HA 4.409 4.409 4.095 0.314 RESID 68 (E): CA 57.712 57.712 58.548 -0.836 RESID 68 (E): CB 29.586 29.586 29.421 0.165 RESID 68 (E): H 8.319 8.319 7.750 0.569 RESID 69 (L): N 120.032 120.032 120.088 -0.056 RESID 69 (L): HA 4.107 4.107 3.950 0.157 RESID 69 (L): CA 57.563 57.563 57.518 0.045 RESID 69 (L): CB 41.373 41.373 41.593 -0.220 RESID 69 (L): H 8.233 8.233 8.576 -0.343 RESID 70 (G): N 105.472 105.472 105.400 0.072 RESID 70 (G): C 174.986 174.986 175.574 -0.588 RESID 70 (G): CA 46.704 46.704 46.732 -0.028 RESID 70 (G): H 7.960 7.960 8.566 -0.606 RESID 71 (N): N 118.596 118.596 118.668 -0.072 RESID 71 (N): HA 4.681 4.681 4.787 -0.106 RESID 71 (N): C 176.412 176.412 177.261 -0.849 RESID 71 (N): CA 54.407 54.407 54.831 -0.424 RESID 71 (N): CB 38.729 38.729 38.610 0.119 RESID 71 (N): H 7.857 7.857 7.645 0.212 RESID 72 (K): N 119.973 119.973 118.356 1.617 RESID 72 (K): HA 4.282 4.282 4.189 0.093 RESID 72 (K): CA 57.338 57.338 57.634 -0.296 RESID 72 (K): CB 32.755 32.755 32.349 0.406 RESID 72 (K): H 8.100 8.100 7.757 0.343 RESID 73 (L): HA 4.281 4.281 4.257 0.024 RESID 73 (L): CA 55.774 55.774 55.052 0.722 RESID 73 (L): CB 41.983 41.983 42.435 -0.452 N HA C CA CB H RESID 3 (D): ----- 0.116 -0.526 -1.119 0.318 ----- RESID 4 (K): 1.678 -0.193 0.228 1.212 1.486 0.415 RESID 5 (L): 0.932 0.061 -1.131 0.080 0.371 -0.017 RESID 6 (K): 1.740 0.000 -0.983 -0.282 1.609 0.024 RESID 7 (F): 0.081 -0.204 -0.199 0.142 0.528 -0.537 RESID 8 (E): -0.007 -0.074 0.766 0.759 0.782 -0.476 RESID 9 (I): 0.018 -0.420 -0.946 0.111 -1.585 0.480 RESID 10 (I): 2.400 -0.215 -0.081 -1.731 -1.055 -0.537 RESID 11 (E): -0.824 -0.190 -0.459 0.410 1.352 -0.264 RESID 12 (E): 3.415 0.587 0.917 -2.167 0.435 -0.064 RESID 13 (L): -1.562 0.435 -1.152 1.703 -1.027 -0.328 RESID 14 (I): -2.104 0.115 0.842 0.848 2.818 0.077 RESID 15 (V): 3.557 -0.224 0.144 2.331 -0.595 0.347 RESID 16 (L): -1.226 -0.323 -1.271 0.880 -0.580 0.755 RESID 17 (S): -3.466 -0.090 0.038 -0.181 -1.132 -0.162 RESID 18 (E): -0.745 0.108 -0.579 0.182 2.131 -0.073 RESID 19 (N): 1.782 0.401 ----- -2.620 -0.227 0.350 RESID 20 (A): -1.883 0.061 0.885 0.679 -0.103 -0.044 RESID 21 (K): -0.815 0.286 -0.154 -0.086 0.596 0.101 RESID 22 (G): 0.859 ----- 0.359 0.049 ----- 0.439 RESID 23 (W): -0.032 -0.076 0.267 3.374 0.066 -0.052 RESID 24 (R): -6.156 0.608 -0.442 -0.021 3.667 -0.243 RESID 25 (K): -2.899 0.236 0.013 -0.931 -0.570 -0.060 RESID 26 (E): 1.918 0.150 0.717 0.254 -0.939 -0.043 RESID 27 (L): -2.700 0.771 -0.461 0.017 -0.194 -0.142 RESID 28 (N): -0.528 0.164 1.045 -0.279 0.971 0.942 RESID 29 (R): -3.984 0.123 1.168 0.421 0.590 0.102 RESID 30 (V): 2.238 -0.824 0.452 1.747 1.550 0.297 RESID 31 (S): 5.643 -0.506 -1.163 -0.810 0.079 -0.194 RESID 32 (W): 4.343 0.570 0.053 -1.798 1.867 0.102 RESID 33 (N): 1.431 -0.125 -0.715 -0.076 0.923 0.948 RESID 34 (D): -2.199 -0.100 ----- 0.361 -0.373 0.957 RESID 35 (A): 1.075 -0.044 0.687 -0.809 0.142 -0.145 RESID 36 (E): -0.580 -0.292 ----- 2.930 -2.189 0.192 RESID 37 (P): ----- -0.345 0.058 0.949 0.195 ----- RESID 38 (K): -1.927 0.379 2.070 0.137 0.716 -0.534 RESID 39 (Y): 0.969 -0.144 1.015 3.030 -0.227 0.721 RESID 40 (D): 3.481 0.216 1.121 1.550 3.170 0.514 RESID 41 (I): 0.700 0.673 0.504 0.905 0.362 0.274 RESID 42 (R): -6.791 -0.093 ----- -0.128 -2.661 -0.481 RESID 43 (T): ----- 0.080 0.109 1.669 -1.036 ----- RESID 44 (W): -0.483 0.147 -1.240 0.297 2.024 0.319 RESID 45 (S): 1.159 -2.656 ----- -0.050 -1.419 -0.476 RESID 46 (P): ----- -0.352 ----- -0.431 -0.638 ----- RESID 47 (D): ----- -0.114 0.215 0.086 -0.557 ----- RESID 48 (H): -5.034 -0.642 ----- 2.705 -2.293 0.062 RESID 49 (E): -2.955 -0.030 -0.322 0.566 -0.580 -1.131 RESID 50 (K): -0.407 0.106 ----- -0.043 0.290 -0.106 RESID 51 (M): ----- 0.456 ----- 0.813 -1.162 ----- RESID 52 (G): ----- ----- 1.229 -1.214 ----- ----- RESID 53 (K): -1.757 -0.273 0.599 0.136 -0.108 -0.070 RESID 54 (G): 1.597 ----- -1.891 1.910 ----- -0.065 RESID 55 (I): -2.605 0.364 -2.031 -3.306 2.908 0.329 RESID 56 (T): -8.597 0.659 0.771 -2.396 1.904 -0.537 RESID 57 (L): -6.571 0.366 0.532 -0.630 1.005 0.167 RESID 58 (S): 1.413 0.079 -1.009 -0.549 0.729 0.242 RESID 59 (E): -2.004 0.193 1.060 -0.503 0.168 0.172 RESID 60 (E): 0.318 0.077 0.882 0.748 0.801 0.061 RESID 61 (E): 0.028 -0.052 -0.405 0.225 1.653 -0.369 RESID 62 (F): -0.610 -0.147 -0.701 0.554 1.300 0.239 RESID 63 (G): -2.738 ----- 1.015 -0.249 ----- -0.287 RESID 64 (V): 0.620 0.087 -0.004 0.905 -0.297 -0.024 RESID 65 (L): -0.771 -0.234 -0.722 0.246 -0.316 -0.060 RESID 66 (L): -2.714 -0.049 0.911 -0.108 0.595 -0.164 RESID 67 (K): -0.762 0.169 0.330 -0.625 0.501 -0.417 RESID 68 (E): -1.787 0.314 ----- -0.836 0.165 0.569 RESID 69 (L): -0.056 0.157 ----- 0.045 -0.220 -0.343 RESID 70 (G): 0.072 ----- -0.588 -0.028 ----- -0.606 RESID 71 (N): -0.072 -0.106 -0.849 -0.424 0.119 0.212 RESID 72 (K): 1.617 0.093 ----- -0.296 0.406 0.343 RESID 73 (L): ----- 0.024 ----- 0.722 -0.452 ----- DATA CS_STAT_INFO N RMS: 2.706 ppm Count: 63 Average Difference: 0.560 +/- 2.669 ppm DATA CS_STAT_INFO HA RMS: 0.440 ppm Count: 77 Average Difference: -0.015 +/- 0.443 ppm DATA CS_STAT_INFO C RMS: 0.853 ppm Count: 58 Average Difference: -0.017 +/- 0.860 ppm DATA CS_STAT_INFO CA RMS: 1.229 ppm Count: 72 Average Difference: -0.172 +/- 1.226 ppm DATA CS_STAT_INFO CB RMS: 1.269 ppm Count: 67 Average Difference: -0.282 +/- 1.247 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 63 Average Difference: -0.027 +/- 0.409 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.074 4.074 4.580 -0.506 RESID 2 (A): CA 51.966 51.966 51.630 0.335 RESID 2 (A): CB 19.732 19.732 20.236 -0.504 RESID 3 (D): HA 4.632 4.632 4.439 0.193 RESID 3 (D): C 175.822 175.822 176.105 -0.283 RESID 3 (D): CA 54.440 54.440 55.490 -1.050 RESID 3 (D): CB 41.577 41.577 41.380 0.197 RESID 4 (K): N 121.655 121.655 118.993 2.662 RESID 4 (K): HA 4.379 4.379 4.574 -0.195 RESID 4 (K): C 176.011 176.011 175.515 0.496 RESID 4 (K): CA 56.213 56.213 54.752 1.461 RESID 4 (K): CB 33.407 33.407 32.178 1.229 RESID 4 (K): H 8.394 8.394 7.892 0.502 RESID 5 (L): N 125.369 125.369 124.830 0.539 RESID 5 (L): HA 4.351 4.351 4.433 -0.082 RESID 5 (L): C 175.682 175.682 176.404 -0.722 RESID 5 (L): CA 55.117 55.117 54.480 0.637 RESID 5 (L): CB 43.197 43.197 43.275 -0.078 RESID 5 (L): H 8.136 8.136 8.249 -0.113 RESID 6 (K): N 126.844 126.844 125.876 0.968 RESID 6 (K): HA 4.451 4.451 4.480 -0.029 RESID 6 (K): C 174.665 174.665 175.298 -0.633 RESID 6 (K): CA 55.974 55.974 56.087 -0.113 RESID 6 (K): CB 34.386 34.386 32.784 1.602 RESID 6 (K): H 8.615 8.615 8.620 -0.005 RESID 7 (F): N 119.818 119.818 120.189 -0.371 RESID 7 (F): HA 5.343 5.343 5.495 -0.152 RESID 7 (F): C 173.569 173.569 174.039 -0.470 RESID 7 (F): CA 55.813 55.813 55.223 0.590 RESID 7 (F): CB 42.975 42.975 42.589 0.386 RESID 7 (F): H 7.734 7.734 8.215 -0.481 RESID 8 (E): N 119.165 119.165 119.627 -0.462 RESID 8 (E): HA 4.158 4.158 4.198 -0.040 RESID 8 (E): C 175.026 175.026 174.469 0.557 RESID 8 (E): CA 55.221 55.221 54.828 0.393 RESID 8 (E): CB 33.699 33.699 32.560 1.139 RESID 8 (E): H 8.295 8.295 8.834 -0.539 RESID 9 (I): N 127.619 127.619 128.128 -0.509 RESID 9 (I): HA 3.768 3.768 4.111 -0.343 RESID 9 (I): C 174.902 174.902 175.965 -1.063 RESID 9 (I): CA 62.505 62.505 62.878 -0.373 RESID 9 (I): CB 36.094 36.094 37.580 -1.486 RESID 9 (I): H 9.157 9.157 8.699 0.458 RESID 10 (I): N 131.245 131.245 128.758 2.487 RESID 10 (I): HA 3.861 3.861 4.136 -0.275 RESID 10 (I): C 176.247 176.247 176.356 -0.109 RESID 10 (I): CA 60.554 60.554 62.074 -1.520 RESID 10 (I): CB 37.406 37.406 38.423 -1.017 RESID 10 (I): H 8.428 8.428 9.013 -0.585 RESID 11 (E): N 117.669 117.669 118.727 -1.058 RESID 11 (E): HA 4.315 4.315 4.535 -0.220 RESID 11 (E): C 174.155 174.155 174.539 -0.384 RESID 11 (E): CA 55.755 55.755 55.676 0.079 RESID 11 (E): CB 34.386 34.386 32.984 1.402 RESID 11 (E): H 7.551 7.551 7.877 -0.326 RESID 12 (E): N 128.587 128.587 125.662 2.925 RESID 12 (E): HA 5.214 5.214 4.596 0.618 RESID 12 (E): C 176.877 176.877 175.827 1.050 RESID 12 (E): CA 54.801 54.801 57.048 -2.247 RESID 12 (E): CB 30.137 30.137 30.482 -0.345 RESID 12 (E): H 8.762 8.762 8.879 -0.117 RESID 13 (L): N 122.508 122.508 124.804 -2.296 RESID 13 (L): HA 4.872 4.872 4.742 0.130 RESID 13 (L): C 176.060 176.060 177.141 -1.081 RESID 13 (L): CA 57.372 57.372 55.919 1.453 RESID 13 (L): CB 42.284 42.284 43.357 -1.073 RESID 13 (L): H 8.058 8.058 8.911 -0.853 RESID 14 (I): N 115.422 115.422 117.875 -2.453 RESID 14 (I): HA 4.553 4.553 4.458 0.095 RESID 14 (I): C 174.893 174.893 174.140 0.753 RESID 14 (I): CA 60.586 60.586 59.524 1.062 RESID 14 (I): CB 44.329 44.329 41.215 3.114 RESID 14 (I): H 8.450 8.450 8.327 0.123 RESID 15 (V): N 129.108 129.108 126.135 2.973 RESID 15 (V): HA 4.196 4.196 4.370 -0.174 RESID 15 (V): C 175.180 175.180 175.194 -0.014 RESID 15 (V): CA 63.288 63.288 61.133 2.155 RESID 15 (V): CB 32.117 32.117 32.827 -0.710 RESID 15 (V): H 8.867 8.867 8.524 0.343 RESID 16 (L): N 127.846 127.846 129.683 -1.837 RESID 16 (L): HA 4.317 4.317 4.592 -0.275 RESID 16 (L): C 176.070 176.070 177.299 -1.229 RESID 16 (L): CA 57.252 57.252 56.327 0.925 RESID 16 (L): CB 42.035 42.035 42.637 -0.602 RESID 16 (L): H 9.555 9.555 8.523 1.032 RESID 17 (S): N 107.073 107.073 110.312 -3.239 RESID 17 (S): HA 4.540 4.540 4.604 -0.064 RESID 17 (S): C 172.277 172.277 172.225 0.052 RESID 17 (S): CA 57.882 57.882 58.075 -0.193 RESID 17 (S): CB 64.046 64.046 65.021 -0.975 RESID 17 (S): H 7.699 7.699 7.804 -0.105 RESID 18 (E): N 119.235 119.235 119.709 -0.474 RESID 18 (E): HA 5.143 5.143 5.245 -0.102 RESID 18 (E): C 175.469 175.469 176.359 -0.890 RESID 18 (E): CA 55.248 55.248 55.156 0.092 RESID 18 (E): CB 33.454 33.454 31.372 2.082 RESID 18 (E): H 8.437 8.437 8.464 -0.027 RESID 19 (N): N 123.988 123.988 122.099 1.889 RESID 19 (N): HA 5.097 5.097 4.736 0.361 RESID 19 (N): CA 50.916 50.916 53.242 -2.326 RESID 19 (N): CB 39.482 39.482 38.987 0.495 RESID 19 (N): H 8.779 8.779 8.403 0.376 RESID 20 (A): N 120.854 120.854 122.989 -2.135 RESID 20 (A): HA 4.239 4.239 4.129 0.110 RESID 20 (A): C 179.032 179.032 177.891 1.141 RESID 20 (A): CA 54.924 54.924 54.302 0.622 RESID 20 (A): CB 18.621 18.621 18.191 0.430 RESID 20 (A): H 8.616 8.616 8.444 0.172 RESID 21 (K): N 115.771 115.771 116.700 -0.929 RESID 21 (K): HA 4.497 4.497 4.243 0.254 RESID 21 (K): C 176.615 176.615 176.611 0.004 RESID 21 (K): CA 55.503 55.503 55.493 0.010 RESID 21 (K): CB 32.742 32.742 32.026 0.716 RESID 21 (K): H 7.767 7.767 7.746 0.021 RESID 22 (G): N 107.695 107.695 106.533 1.162 RESID 22 (G): C 174.843 174.843 173.837 1.006 RESID 22 (G): CA 45.297 45.297 45.153 0.144 RESID 22 (G): H 8.317 8.317 7.888 0.429 RESID 23 (W): N 121.316 121.316 120.905 0.411 RESID 23 (W): HA 4.815 4.815 4.741 0.074 RESID 23 (W): C 176.754 176.754 176.247 0.507 RESID 23 (W): CA 58.291 58.291 55.271 3.020 RESID 23 (W): CB 28.127 28.127 27.996 0.131 RESID 23 (W): H 7.983 7.983 7.983 -0.000 RESID 24 (R): N 120.789 120.789 126.767 -5.978 RESID 24 (R): HA 5.496 5.496 4.878 0.618 RESID 24 (R): C 175.831 175.831 175.602 0.229 RESID 24 (R): CA 54.755 54.755 54.611 0.144 RESID 24 (R): CB 33.735 33.735 30.469 3.266 RESID 24 (R): H 9.046 9.046 9.322 -0.276 RESID 25 (K): N 126.507 126.507 129.075 -2.568 RESID 25 (K): HA 5.081 5.081 4.704 0.377 RESID 25 (K): C 175.648 175.648 175.361 0.287 RESID 25 (K): CA 56.071 56.071 56.262 -0.191 RESID 25 (K): CB 32.214 32.214 33.215 -1.001 RESID 25 (K): H 8.526 8.526 8.412 0.114 RESID 26 (E): N 126.009 126.009 123.593 2.416 RESID 26 (E): HA 5.275 5.275 4.933 0.342 RESID 26 (E): C 174.894 174.894 173.897 0.997 RESID 26 (E): CA 55.271 55.271 54.861 0.410 RESID 26 (E): CB 33.781 33.781 34.552 -0.771 RESID 26 (E): H 9.125 9.125 8.329 0.796 RESID 27 (L): N 121.930 121.930 124.790 -2.860 RESID 27 (L): HA 5.788 5.788 4.640 1.148 RESID 27 (L): C 173.941 173.941 174.314 -0.373 RESID 27 (L): CA 53.859 53.859 53.747 0.112 RESID 27 (L): CB 44.020 44.020 43.654 0.366 RESID 27 (L): H 8.938 8.938 9.009 -0.071 RESID 28 (N): N 124.630 124.630 125.096 -0.466 RESID 28 (N): HA 5.411 5.411 5.269 0.142 RESID 28 (N): C 174.366 174.366 173.129 1.237 RESID 28 (N): CA 52.063 52.063 52.309 -0.246 RESID 28 (N): CB 44.430 44.430 43.519 0.911 RESID 28 (N): H 9.345 9.345 8.183 1.162 RESID 29 (R): N 118.443 118.443 121.909 -3.466 RESID 29 (R): HA 5.058 5.058 5.104 -0.046 RESID 29 (R): C 175.779 175.779 174.445 1.334 RESID 29 (R): CA 56.091 56.091 55.378 0.713 RESID 29 (R): CB 31.710 31.710 31.932 -0.222 RESID 29 (R): H 9.109 9.109 9.225 -0.116 RESID 30 (V): N 124.605 124.605 122.551 2.054 RESID 30 (V): HA 4.535 4.535 5.424 -0.889 RESID 30 (V): C 174.775 174.775 174.278 0.497 RESID 30 (V): CA 60.921 60.921 58.726 2.195 RESID 30 (V): CB 37.790 37.790 36.213 1.577 RESID 30 (V): H 9.054 9.054 8.596 0.458 RESID 31 (S): N 120.794 120.794 115.118 5.676 RESID 31 (S): HA 4.652 4.652 5.088 -0.436 RESID 31 (S): C 174.214 174.214 175.513 -1.299 RESID 31 (S): CA 56.279 56.279 57.173 -0.894 RESID 31 (S): CB 64.128 64.128 64.047 0.081 RESID 31 (S): H 8.667 8.667 8.638 0.029 RESID 32 (W): N 132.303 132.303 128.234 4.069 RESID 32 (W): HA 5.105 5.105 4.547 0.558 RESID 32 (W): C 177.276 177.276 177.173 0.103 RESID 32 (W): CA 56.198 56.198 58.261 -2.063 RESID 32 (W): CB 29.968 29.968 28.041 1.927 RESID 32 (W): H 9.282 9.282 9.172 0.110 RESID 33 (N): N 124.979 124.979 123.229 1.750 RESID 33 (N): HA 4.257 4.257 4.392 -0.135 RESID 33 (N): C 174.030 174.030 174.746 -0.716 RESID 33 (N): CA 54.709 54.709 54.829 -0.120 RESID 33 (N): CB 37.921 37.921 37.057 0.864 RESID 33 (N): H 9.813 9.813 8.827 0.986 RESID 34 (D): N 111.880 111.880 113.797 -1.917 RESID 34 (D): HA 4.126 4.126 4.251 -0.125 RESID 34 (D): CA 56.130 56.130 55.387 0.743 RESID 34 (D): CB 39.760 39.760 40.235 -0.475 RESID 34 (D): H 9.251 9.251 8.226 1.025 RESID 35 (A): N 121.811 121.811 121.300 0.511 RESID 35 (A): HA 4.477 4.477 4.422 0.055 RESID 35 (A): C 177.778 177.778 177.115 0.663 RESID 35 (A): CA 51.528 51.528 52.879 -1.351 RESID 35 (A): CB 20.445 20.445 20.535 -0.090 RESID 35 (A): H 7.625 7.625 7.791 -0.166 RESID 36 (E): N 121.068 121.068 120.565 0.503 RESID 36 (E): HA 4.390 4.390 4.759 -0.369 RESID 36 (E): CA 55.276 55.276 52.178 3.099 RESID 36 (E): CB 28.575 28.575 30.760 -2.185 RESID 36 (E): H 8.658 8.658 8.419 0.239 RESID 37 (P): HA 4.289 4.289 4.777 -0.488 RESID 37 (P): C 175.799 175.799 176.131 -0.332 RESID 37 (P): CA 63.105 63.105 62.176 0.929 RESID 37 (P): CB 32.076 32.076 32.156 -0.080 RESID 38 (K): N 120.881 120.881 123.190 -2.309 RESID 38 (K): HA 4.700 4.700 4.404 0.296 RESID 38 (K): C 176.906 176.906 174.749 2.157 RESID 38 (K): CA 54.399 54.399 54.767 -0.368 RESID 38 (K): CB 37.217 37.217 36.573 0.644 RESID 38 (K): H 8.316 8.316 8.911 -0.595 RESID 39 (Y): N 119.792 119.792 119.037 0.755 RESID 39 (Y): HA 4.636 4.636 4.757 -0.121 RESID 39 (Y): C 175.834 175.834 174.895 0.939 RESID 39 (Y): CA 60.228 60.228 57.693 2.535 RESID 39 (Y): CB 38.683 38.683 38.888 -0.205 RESID 39 (Y): H 8.508 8.508 8.059 0.449 RESID 40 (D): N 126.502 126.502 123.002 3.500 RESID 40 (D): HA 5.597 5.597 5.193 0.404 RESID 40 (D): C 175.283 175.283 174.066 1.217 RESID 40 (D): CA 55.053 55.053 53.554 1.499 RESID 40 (D): CB 48.656 48.656 45.254 3.402 RESID 40 (D): H 9.219 9.219 8.802 0.417 RESID 41 (I): N 125.910 125.910 125.336 0.574 RESID 41 (I): HA 5.722 5.722 4.769 0.953 RESID 41 (I): C 174.167 174.167 173.448 0.719 RESID 41 (I): CA 60.734 60.734 59.712 1.022 RESID 41 (I): CB 40.198 40.198 39.690 0.509 RESID 41 (I): H 8.972 8.972 8.496 0.476 RESID 42 (R): N 120.300 120.300 127.236 -6.936 RESID 42 (R): HA 4.716 4.716 4.577 0.139 RESID 42 (R): CA 54.826 54.826 54.562 0.264 RESID 42 (R): CB 32.665 32.665 35.000 -2.335 RESID 42 (R): H 8.320 8.320 8.268 0.052 RESID 43 (T): HA 5.585 5.585 4.878 0.707 RESID 43 (T): C 173.294 173.294 173.042 0.252 RESID 43 (T): CA 60.847 60.847 60.837 0.010 RESID 43 (T): CB 69.961 69.961 70.296 -0.335 RESID 44 (W): N 122.747 122.747 123.290 -0.543 RESID 44 (W): HA 4.945 4.945 4.721 0.224 RESID 44 (W): C 175.056 175.056 175.644 -0.588 RESID 44 (W): CA 56.107 56.107 55.197 0.910 RESID 44 (W): CB 34.506 34.506 32.132 2.374 RESID 44 (W): H 9.180 9.180 8.685 0.495 RESID 45 (S): N 117.385 117.385 116.693 0.692 RESID 45 (S): HA 2.300 2.300 4.763 -2.463 RESID 45 (S): CA 56.481 56.481 57.439 -0.958 RESID 45 (S): CB 60.743 60.743 62.194 -1.451 RESID 45 (S): H 7.879 7.879 8.239 -0.360 RESID 46 (P): HA 4.104 4.104 4.497 -0.393 RESID 46 (P): CA 64.990 64.990 65.632 -0.642 RESID 46 (P): CB 31.272 31.272 31.988 -0.716 RESID 47 (D): HA 4.520 4.520 4.611 -0.091 RESID 47 (D): C 175.629 175.629 175.727 -0.098 RESID 47 (D): CA 53.453 53.453 53.402 0.051 RESID 47 (D): CB 40.239 40.239 41.039 -0.800 RESID 48 (H): N 111.320 111.320 115.713 -4.393 RESID 48 (H): HA 3.916 3.916 4.392 -0.476 RESID 48 (H): CA 60.347 60.347 57.106 3.241 RESID 48 (H): CB 25.499 25.499 28.169 -2.670 RESID 48 (H): H 8.269 8.269 8.119 0.150 RESID 49 (E): N 114.659 114.659 117.686 -3.027 RESID 49 (E): HA 4.447 4.447 4.234 0.213 RESID 49 (E): C 176.394 176.394 176.226 0.168 RESID 49 (E): CA 57.940 57.940 57.378 0.562 RESID 49 (E): CB 30.641 30.641 30.531 0.110 RESID 49 (E): H 7.381 7.381 8.468 -1.087 RESID 50 (K): N 118.126 118.126 118.128 -0.002 RESID 50 (K): HA 4.665 4.665 4.497 0.168 RESID 50 (K): CA 54.431 54.431 55.037 -0.606 RESID 50 (K): CB 36.543 36.543 35.652 0.891 RESID 50 (K): H 8.067 8.067 7.590 0.477 RESID 51 (M): HA 4.936 4.936 4.990 -0.054 RESID 51 (M): CA 54.048 54.048 53.414 0.634 RESID 51 (M): CB 33.768 33.768 35.610 -1.842 RESID 52 (G): C 173.534 173.534 172.342 1.192 RESID 52 (G): CA 43.060 43.060 44.413 -1.353 RESID 53 (K): N 118.012 118.012 119.226 -1.214 RESID 53 (K): HA 4.155 4.155 4.490 -0.335 RESID 53 (K): C 176.818 176.818 176.246 0.572 RESID 53 (K): CA 56.478 56.478 56.181 0.297 RESID 53 (K): CB 33.117 33.117 33.504 -0.387 RESID 53 (K): H 8.132 8.132 8.261 -0.129 RESID 54 (G): N 109.836 109.836 108.581 1.255 RESID 54 (G): C 170.848 170.848 172.876 -2.028 RESID 54 (G): CA 46.701 46.701 44.701 2.000 RESID 54 (G): H 8.079 8.079 8.181 -0.102 RESID 55 (I): N 119.382 119.382 122.149 -2.767 RESID 55 (I): HA 4.956 4.956 4.483 0.473 RESID 55 (I): C 171.737 171.737 173.851 -2.114 RESID 55 (I): CA 57.059 57.059 60.489 -3.430 RESID 55 (I): CB 44.241 44.241 41.239 3.002 RESID 55 (I): H 8.661 8.661 8.264 0.397 RESID 56 (T): N 113.795 113.795 122.334 -8.539 RESID 56 (T): HA 5.607 5.607 4.749 0.858 RESID 56 (T): C 174.417 174.417 173.615 0.802 RESID 56 (T): CA 59.098 59.098 61.616 -2.518 RESID 56 (T): CB 72.153 72.153 70.053 2.100 RESID 56 (T): H 7.916 7.916 8.389 -0.473 RESID 57 (L): N 121.044 121.044 127.350 -6.306 RESID 57 (L): HA 5.311 5.311 4.770 0.541 RESID 57 (L): C 176.150 176.150 175.688 0.462 RESID 57 (L): CA 53.264 53.264 53.711 -0.447 RESID 57 (L): CB 45.901 45.901 44.301 1.600 RESID 57 (L): H 9.421 9.421 9.020 0.401 RESID 58 (S): N 119.548 119.548 118.762 0.786 RESID 58 (S): HA 4.734 4.734 4.488 0.246 RESID 58 (S): C 174.786 174.786 175.819 -1.033 RESID 58 (S): CA 56.948 56.948 57.902 -0.954 RESID 58 (S): CB 65.726 65.726 64.039 1.687 RESID 58 (S): H 9.771 9.771 9.543 0.228 RESID 59 (E): N 120.827 120.827 123.506 -2.679 RESID 59 (E): HA 4.319 4.319 4.263 0.056 RESID 59 (E): C 179.806 179.806 178.963 0.843 RESID 59 (E): CA 60.913 60.913 60.755 0.158 RESID 59 (E): CB 29.538 29.538 29.461 0.077 RESID 59 (E): H 9.394 9.394 9.047 0.347 RESID 60 (E): N 119.587 119.587 119.365 0.222 RESID 60 (E): HA 4.188 4.188 4.114 0.074 RESID 60 (E): C 179.686 179.686 178.781 0.905 RESID 60 (E): CA 60.279 60.279 59.453 0.826 RESID 60 (E): CB 29.559 29.559 28.799 0.760 RESID 60 (E): H 8.905 8.905 8.820 0.085 RESID 61 (E): N 120.145 120.145 120.428 -0.283 RESID 61 (E): HA 4.037 4.037 4.101 -0.064 RESID 61 (E): C 178.530 178.530 178.964 -0.434 RESID 61 (E): CA 59.118 59.118 59.055 0.063 RESID 61 (E): CB 30.976 30.976 29.351 1.625 RESID 61 (E): H 8.013 8.013 8.366 -0.353 RESID 62 (F): N 119.925 119.925 120.383 -0.458 RESID 62 (F): HA 3.927 3.927 4.212 -0.285 RESID 62 (F): C 176.783 176.783 177.640 -0.857 RESID 62 (F): CA 61.827 61.827 59.651 2.176 RESID 62 (F): CB 40.216 40.216 38.594 1.621 RESID 62 (F): H 9.192 9.192 8.891 0.301 RESID 63 (G): N 104.854 104.854 107.970 -3.116 RESID 63 (G): C 176.854 176.854 175.963 0.891 RESID 63 (G): CA 47.178 47.178 47.317 -0.139 RESID 63 (G): H 8.316 8.316 8.310 0.006 RESID 64 (V): N 123.719 123.719 123.143 0.576 RESID 64 (V): HA 3.663 3.663 3.592 0.071 RESID 64 (V): C 177.644 177.644 177.579 0.065 RESID 64 (V): CA 67.090 67.090 66.217 0.873 RESID 64 (V): CB 31.367 31.367 31.702 -0.335 RESID 64 (V): H 7.759 7.759 7.860 -0.101 RESID 65 (L): N 120.099 120.099 121.082 -0.983 RESID 65 (L): HA 3.672 3.672 3.959 -0.287 RESID 65 (L): C 177.636 177.636 178.457 -0.821 RESID 65 (L): CA 58.552 58.552 58.568 -0.016 RESID 65 (L): CB 41.358 41.358 41.925 -0.567 RESID 65 (L): H 7.660 7.660 8.113 -0.453 RESID 66 (L): N 115.733 115.733 118.325 -2.592 RESID 66 (L): HA 3.556 3.556 3.679 -0.123 RESID 66 (L): C 179.729 179.729 178.816 0.913 RESID 66 (L): CA 58.069 58.069 58.117 -0.048 RESID 66 (L): CB 41.625 41.625 40.978 0.647 RESID 66 (L): H 8.083 8.083 8.225 -0.142 RESID 67 (K): N 119.120 119.120 119.840 -0.720 RESID 67 (K): HA 3.965 3.965 3.778 0.187 RESID 67 (K): C 179.379 179.379 179.003 0.376 RESID 67 (K): CA 59.227 59.227 59.807 -0.580 RESID 67 (K): CB 32.737 32.737 32.218 0.519 RESID 67 (K): H 7.861 7.861 8.116 -0.255 RESID 68 (E): N 116.924 116.924 118.888 -1.964 RESID 68 (E): HA 4.409 4.409 4.080 0.329 RESID 68 (E): CA 57.712 57.712 58.797 -1.085 RESID 68 (E): CB 29.586 29.586 29.473 0.113 RESID 68 (E): H 8.319 8.319 7.885 0.434 RESID 69 (L): N 120.032 120.032 120.052 -0.020 RESID 69 (L): HA 4.107 4.107 3.942 0.165 RESID 69 (L): CA 57.563 57.563 57.600 -0.037 RESID 69 (L): CB 41.373 41.373 41.512 -0.139 RESID 69 (L): H 8.233 8.233 8.625 -0.392 RESID 70 (G): N 105.472 105.472 105.465 0.007 RESID 70 (G): C 174.986 174.986 175.663 -0.677 RESID 70 (G): CA 46.704 46.704 46.883 -0.179 RESID 70 (G): H 7.960 7.960 8.577 -0.617 RESID 71 (N): N 118.596 118.596 119.220 -0.624 RESID 71 (N): HA 4.681 4.681 4.817 -0.136 RESID 71 (N): C 176.412 176.412 177.666 -1.254 RESID 71 (N): CA 54.407 54.407 55.084 -0.677 RESID 71 (N): CB 38.729 38.729 38.612 0.117 RESID 71 (N): H 7.857 7.857 7.653 0.204 RESID 72 (K): N 119.973 119.973 119.886 0.087 RESID 72 (K): HA 4.282 4.282 4.137 0.145 RESID 72 (K): CA 57.338 57.338 58.132 -0.794 RESID 72 (K): CB 32.755 32.755 32.097 0.658 RESID 72 (K): H 8.100 8.100 8.061 0.039 RESID 73 (L): HA 4.281 4.281 4.196 0.085 RESID 73 (L): CA 55.774 55.774 55.628 0.146 RESID 73 (L): CB 41.983 41.983 42.153 -0.170 N HA C CA CB H RESID 3 (D): ----- 0.193 -0.283 -1.050 0.197 ----- RESID 4 (K): 2.662 -0.195 0.496 1.461 1.229 0.502 RESID 5 (L): 0.539 -0.082 -0.722 0.637 -0.078 -0.113 RESID 6 (K): 0.968 -0.029 -0.633 -0.113 1.602 -0.005 RESID 7 (F): -0.371 -0.152 -0.470 0.590 0.386 -0.481 RESID 8 (E): -0.462 -0.040 0.557 0.393 1.139 -0.539 RESID 9 (I): -0.509 -0.343 -1.063 -0.373 -1.486 0.458 RESID 10 (I): 2.487 -0.275 -0.109 -1.520 -1.017 -0.585 RESID 11 (E): -1.058 -0.220 -0.384 0.079 1.402 -0.326 RESID 12 (E): 2.925 0.618 1.050 -2.247 -0.345 -0.117 RESID 13 (L): -2.296 0.130 -1.081 1.453 -1.073 -0.853 RESID 14 (I): -2.453 0.095 0.753 1.062 3.114 0.123 RESID 15 (V): 2.973 -0.174 -0.014 2.155 -0.710 0.343 RESID 16 (L): -1.837 -0.275 -1.229 0.925 -0.602 1.032 RESID 17 (S): -3.239 -0.064 0.052 -0.193 -0.975 -0.105 RESID 18 (E): -0.474 -0.102 -0.890 0.092 2.082 -0.027 RESID 19 (N): 1.889 0.361 ----- -2.326 0.495 0.376 RESID 20 (A): -2.135 0.110 1.141 0.622 0.430 0.172 RESID 21 (K): -0.929 0.254 0.004 0.010 0.716 0.021 RESID 22 (G): 1.162 ----- 1.006 0.144 ----- 0.429 RESID 23 (W): 0.411 0.074 0.507 3.020 0.131 -0.000 RESID 24 (R): -5.978 0.618 0.229 0.144 3.266 -0.276 RESID 25 (K): -2.568 0.377 0.287 -0.191 -1.001 0.114 RESID 26 (E): 2.416 0.342 0.997 0.410 -0.771 0.796 RESID 27 (L): -2.860 1.148 -0.373 0.112 0.366 -0.071 RESID 28 (N): -0.466 0.142 1.237 -0.246 0.911 1.162 RESID 29 (R): -3.466 -0.046 1.334 0.713 -0.222 -0.116 RESID 30 (V): 2.054 -0.889 0.497 2.195 1.577 0.458 RESID 31 (S): 5.676 -0.436 -1.299 -0.894 0.081 0.029 RESID 32 (W): 4.069 0.558 0.103 -2.063 1.927 0.110 RESID 33 (N): 1.750 -0.135 -0.716 -0.120 0.864 0.986 RESID 34 (D): -1.917 -0.125 ----- 0.743 -0.475 1.025 RESID 35 (A): 0.511 0.055 0.663 -1.351 -0.090 -0.166 RESID 36 (E): 0.503 -0.369 ----- 3.099 -2.185 0.239 RESID 37 (P): ----- -0.488 -0.332 0.929 -0.080 ----- RESID 38 (K): -2.309 0.296 2.157 -0.368 0.644 -0.595 RESID 39 (Y): 0.755 -0.121 0.939 2.535 -0.205 0.449 RESID 40 (D): 3.500 0.404 1.217 1.499 3.402 0.417 RESID 41 (I): 0.574 0.953 0.719 1.022 0.509 0.476 RESID 42 (R): -6.936 0.139 ----- 0.264 -2.335 0.052 RESID 43 (T): ----- 0.707 0.252 0.010 -0.335 ----- RESID 44 (W): -0.543 0.224 -0.588 0.910 2.374 0.495 RESID 45 (S): 0.692 -2.463 ----- -0.958 -1.451 -0.360 RESID 46 (P): ----- -0.393 ----- -0.642 -0.716 ----- RESID 47 (D): ----- -0.091 -0.098 0.051 -0.800 ----- RESID 48 (H): -4.393 -0.476 ----- 3.241 -2.670 0.150 RESID 49 (E): -3.027 0.213 0.168 0.562 0.110 -1.087 RESID 50 (K): -0.002 0.168 ----- -0.606 0.891 0.477 RESID 51 (M): ----- -0.054 ----- 0.634 -1.842 ----- RESID 52 (G): ----- ----- 1.192 -1.353 ----- ----- RESID 53 (K): -1.214 -0.335 0.572 0.297 -0.387 -0.129 RESID 54 (G): 1.255 ----- -2.028 2.000 ----- -0.102 RESID 55 (I): -2.767 0.473 -2.114 -3.430 3.002 0.397 RESID 56 (T): -8.539 0.858 0.802 -2.518 2.100 -0.473 RESID 57 (L): -6.306 0.541 0.462 -0.447 1.600 0.401 RESID 58 (S): 0.786 0.246 -1.033 -0.954 1.687 0.228 RESID 59 (E): -2.679 0.056 0.843 0.158 0.077 0.347 RESID 60 (E): 0.222 0.074 0.905 0.826 0.760 0.085 RESID 61 (E): -0.283 -0.064 -0.434 0.063 1.625 -0.353 RESID 62 (F): -0.458 -0.285 -0.857 2.176 1.621 0.301 RESID 63 (G): -3.116 ----- 0.891 -0.139 ----- 0.006 RESID 64 (V): 0.576 0.071 0.065 0.873 -0.335 -0.101 RESID 65 (L): -0.983 -0.287 -0.821 -0.016 -0.567 -0.453 RESID 66 (L): -2.592 -0.123 0.913 -0.048 0.647 -0.142 RESID 67 (K): -0.720 0.187 0.376 -0.580 0.519 -0.255 RESID 68 (E): -1.964 0.329 ----- -1.085 0.113 0.434 RESID 69 (L): -0.020 0.165 ----- -0.037 -0.139 -0.392 RESID 70 (G): 0.007 ----- -0.677 -0.179 ----- -0.617 RESID 71 (N): -0.624 -0.136 -1.254 -0.677 0.117 0.204 RESID 72 (K): 0.087 0.145 ----- -0.794 0.658 0.039 RESID 73 (L): ----- 0.085 ----- 0.146 -0.170 ----- DATA CS_STAT_INFO N RMS: 2.667 ppm Count: 63 Average Difference: 0.651 +/- 2.607 ppm DATA CS_STAT_INFO HA RMS: 0.462 ppm Count: 77 Average Difference: -0.036 +/- 0.464 ppm DATA CS_STAT_INFO C RMS: 0.886 ppm Count: 58 Average Difference: -0.067 +/- 0.891 ppm DATA CS_STAT_INFO CA RMS: 1.273 ppm Count: 72 Average Difference: -0.154 +/- 1.273 ppm DATA CS_STAT_INFO CB RMS: 1.332 ppm Count: 67 Average Difference: -0.311 +/- 1.305 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 63 Average Difference: -0.071 +/- 0.452 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.074 4.074 4.588 -0.514 RESID 2 (A): CA 51.966 51.966 51.552 0.414 RESID 2 (A): CB 19.732 19.732 20.433 -0.701 RESID 3 (D): HA 4.632 4.632 4.516 0.116 RESID 3 (D): C 175.822 175.822 176.140 -0.318 RESID 3 (D): CA 54.440 54.440 55.420 -0.980 RESID 3 (D): CB 41.577 41.577 41.318 0.259 RESID 4 (K): N 121.655 121.655 119.414 2.241 RESID 4 (K): HA 4.379 4.379 4.558 -0.179 RESID 4 (K): C 176.011 176.011 175.288 0.723 RESID 4 (K): CA 56.213 56.213 55.153 1.060 RESID 4 (K): CB 33.407 33.407 32.761 0.646 RESID 4 (K): H 8.394 8.394 7.903 0.491 RESID 5 (L): N 125.369 125.369 124.567 0.802 RESID 5 (L): HA 4.351 4.351 4.453 -0.102 RESID 5 (L): C 175.682 175.682 176.487 -0.805 RESID 5 (L): CA 55.117 55.117 54.531 0.586 RESID 5 (L): CB 43.197 43.197 43.251 -0.054 RESID 5 (L): H 8.136 8.136 8.287 -0.151 RESID 6 (K): N 126.844 126.844 126.421 0.423 RESID 6 (K): HA 4.451 4.451 4.478 -0.027 RESID 6 (K): C 174.665 174.665 175.277 -0.612 RESID 6 (K): CA 55.974 55.974 56.354 -0.380 RESID 6 (K): CB 34.386 34.386 32.938 1.448 RESID 6 (K): H 8.615 8.615 8.639 -0.024 RESID 7 (F): N 119.818 119.818 121.173 -1.355 RESID 7 (F): HA 5.343 5.343 5.469 -0.126 RESID 7 (F): C 173.569 173.569 173.785 -0.216 RESID 7 (F): CA 55.813 55.813 55.823 -0.010 RESID 7 (F): CB 42.975 42.975 42.832 0.143 RESID 7 (F): H 7.734 7.734 8.176 -0.442 RESID 8 (E): N 119.165 119.165 120.361 -1.196 RESID 8 (E): HA 4.158 4.158 4.388 -0.230 RESID 8 (E): C 175.026 175.026 174.879 0.147 RESID 8 (E): CA 55.221 55.221 54.322 0.899 RESID 8 (E): CB 33.699 33.699 33.611 0.088 RESID 8 (E): H 8.295 8.295 8.427 -0.132 RESID 9 (I): N 127.619 127.619 126.787 0.832 RESID 9 (I): HA 3.768 3.768 4.179 -0.411 RESID 9 (I): C 174.902 174.902 175.831 -0.929 RESID 9 (I): CA 62.505 62.505 61.819 0.686 RESID 9 (I): CB 36.094 36.094 37.498 -1.404 RESID 9 (I): H 9.157 9.157 8.579 0.578 RESID 10 (I): N 131.245 131.245 128.512 2.733 RESID 10 (I): HA 3.861 3.861 4.037 -0.176 RESID 10 (I): C 176.247 176.247 176.642 -0.395 RESID 10 (I): CA 60.554 60.554 61.907 -1.353 RESID 10 (I): CB 37.406 37.406 38.303 -0.897 RESID 10 (I): H 8.428 8.428 8.914 -0.486 RESID 11 (E): N 117.669 117.669 117.766 -0.097 RESID 11 (E): HA 4.315 4.315 4.539 -0.224 RESID 11 (E): C 174.155 174.155 174.325 -0.170 RESID 11 (E): CA 55.755 55.755 55.363 0.392 RESID 11 (E): CB 34.386 34.386 32.611 1.776 RESID 11 (E): H 7.551 7.551 7.942 -0.391 RESID 12 (E): N 128.587 128.587 125.145 3.442 RESID 12 (E): HA 5.214 5.214 4.595 0.619 RESID 12 (E): C 176.877 176.877 175.748 1.129 RESID 12 (E): CA 54.801 54.801 57.327 -2.526 RESID 12 (E): CB 30.137 30.137 30.255 -0.118 RESID 12 (E): H 8.762 8.762 8.851 -0.089 RESID 13 (L): N 122.508 122.508 124.089 -1.581 RESID 13 (L): HA 4.872 4.872 4.491 0.381 RESID 13 (L): C 176.060 176.060 176.942 -0.882 RESID 13 (L): CA 57.372 57.372 55.691 1.681 RESID 13 (L): CB 42.284 42.284 43.152 -0.868 RESID 13 (L): H 8.058 8.058 8.584 -0.526 RESID 14 (I): N 115.422 115.422 117.734 -2.312 RESID 14 (I): HA 4.553 4.553 4.466 0.087 RESID 14 (I): C 174.893 174.893 174.165 0.728 RESID 14 (I): CA 60.586 60.586 59.616 0.970 RESID 14 (I): CB 44.329 44.329 41.406 2.923 RESID 14 (I): H 8.450 8.450 8.411 0.039 RESID 15 (V): N 129.108 129.108 125.410 3.698 RESID 15 (V): HA 4.196 4.196 4.383 -0.187 RESID 15 (V): C 175.180 175.180 175.036 0.144 RESID 15 (V): CA 63.288 63.288 61.092 2.196 RESID 15 (V): CB 32.117 32.117 32.978 -0.861 RESID 15 (V): H 8.867 8.867 8.510 0.357 RESID 16 (L): N 127.846 127.846 129.393 -1.547 RESID 16 (L): HA 4.317 4.317 4.681 -0.364 RESID 16 (L): C 176.070 176.070 177.264 -1.194 RESID 16 (L): CA 57.252 57.252 56.030 1.222 RESID 16 (L): CB 42.035 42.035 42.785 -0.750 RESID 16 (L): H 9.555 9.555 8.691 0.864 RESID 17 (S): N 107.073 107.073 109.636 -2.563 RESID 17 (S): HA 4.540 4.540 4.600 -0.060 RESID 17 (S): C 172.277 172.277 172.357 -0.080 RESID 17 (S): CA 57.882 57.882 58.063 -0.181 RESID 17 (S): CB 64.046 64.046 64.882 -0.836 RESID 17 (S): H 7.699 7.699 8.018 -0.319 RESID 18 (E): N 119.235 119.235 119.407 -0.172 RESID 18 (E): HA 5.143 5.143 5.191 -0.048 RESID 18 (E): C 175.469 175.469 176.150 -0.681 RESID 18 (E): CA 55.248 55.248 55.074 0.174 RESID 18 (E): CB 33.454 33.454 31.945 1.508 RESID 18 (E): H 8.437 8.437 8.448 -0.011 RESID 19 (N): N 123.988 123.988 121.031 2.957 RESID 19 (N): HA 5.097 5.097 4.789 0.308 RESID 19 (N): CA 50.916 50.916 53.055 -2.139 RESID 19 (N): CB 39.482 39.482 39.086 0.396 RESID 19 (N): H 8.779 8.779 8.353 0.426 RESID 20 (A): N 120.854 120.854 123.253 -2.399 RESID 20 (A): HA 4.239 4.239 4.156 0.083 RESID 20 (A): C 179.032 179.032 177.852 1.180 RESID 20 (A): CA 54.924 54.924 54.237 0.687 RESID 20 (A): CB 18.621 18.621 18.199 0.422 RESID 20 (A): H 8.616 8.616 8.509 0.107 RESID 21 (K): N 115.771 115.771 116.435 -0.664 RESID 21 (K): HA 4.497 4.497 4.215 0.282 RESID 21 (K): C 176.615 176.615 176.655 -0.040 RESID 21 (K): CA 55.503 55.503 55.660 -0.157 RESID 21 (K): CB 32.742 32.742 32.121 0.621 RESID 21 (K): H 7.767 7.767 7.827 -0.060 RESID 22 (G): N 107.695 107.695 106.828 0.867 RESID 22 (G): C 174.843 174.843 173.820 1.023 RESID 22 (G): CA 45.297 45.297 45.162 0.135 RESID 22 (G): H 8.317 8.317 7.929 0.388 RESID 23 (W): N 121.316 121.316 120.987 0.329 RESID 23 (W): HA 4.815 4.815 4.847 -0.032 RESID 23 (W): C 176.754 176.754 176.322 0.432 RESID 23 (W): CA 58.291 58.291 55.013 3.279 RESID 23 (W): CB 28.127 28.127 28.117 0.010 RESID 23 (W): H 7.983 7.983 7.993 -0.010 RESID 24 (R): N 120.789 120.789 126.754 -5.965 RESID 24 (R): HA 5.496 5.496 4.864 0.632 RESID 24 (R): C 175.831 175.831 176.135 -0.304 RESID 24 (R): CA 54.755 54.755 54.645 0.110 RESID 24 (R): CB 33.735 33.735 30.119 3.616 RESID 24 (R): H 9.046 9.046 9.323 -0.277 RESID 25 (K): N 126.507 126.507 129.271 -2.764 RESID 25 (K): HA 5.081 5.081 4.833 0.248 RESID 25 (K): C 175.648 175.648 175.606 0.042 RESID 25 (K): CA 56.071 56.071 56.906 -0.835 RESID 25 (K): CB 32.214 32.214 32.886 -0.672 RESID 25 (K): H 8.526 8.526 8.605 -0.079 RESID 26 (E): N 126.009 126.009 124.046 1.963 RESID 26 (E): HA 5.275 5.275 5.090 0.185 RESID 26 (E): C 174.894 174.894 174.169 0.725 RESID 26 (E): CA 55.271 55.271 55.086 0.185 RESID 26 (E): CB 33.781 33.781 34.707 -0.926 RESID 26 (E): H 9.125 9.125 8.968 0.157 RESID 27 (L): N 121.930 121.930 124.887 -2.957 RESID 27 (L): HA 5.788 5.788 4.870 0.918 RESID 27 (L): C 173.941 173.941 174.415 -0.474 RESID 27 (L): CA 53.859 53.859 53.833 0.027 RESID 27 (L): CB 44.020 44.020 44.177 -0.157 RESID 27 (L): H 8.938 8.938 9.098 -0.160 RESID 28 (N): N 124.630 124.630 125.112 -0.482 RESID 28 (N): HA 5.411 5.411 5.222 0.189 RESID 28 (N): C 174.366 174.366 173.283 1.083 RESID 28 (N): CA 52.063 52.063 52.242 -0.179 RESID 28 (N): CB 44.430 44.430 43.355 1.075 RESID 28 (N): H 9.345 9.345 8.246 1.099 RESID 29 (R): N 118.443 118.443 122.687 -4.244 RESID 29 (R): HA 5.058 5.058 4.838 0.221 RESID 29 (R): C 175.779 175.779 174.581 1.198 RESID 29 (R): CA 56.091 56.091 55.801 0.290 RESID 29 (R): CB 31.710 31.710 31.181 0.529 RESID 29 (R): H 9.109 9.109 9.089 0.020 RESID 30 (V): N 124.605 124.605 122.601 2.004 RESID 30 (V): HA 4.535 4.535 5.411 -0.876 RESID 30 (V): C 174.775 174.775 174.330 0.445 RESID 30 (V): CA 60.921 60.921 58.791 2.130 RESID 30 (V): CB 37.790 37.790 36.078 1.712 RESID 30 (V): H 9.054 9.054 8.618 0.436 RESID 31 (S): N 120.794 120.794 115.456 5.338 RESID 31 (S): HA 4.652 4.652 5.061 -0.408 RESID 31 (S): C 174.214 174.214 175.426 -1.212 RESID 31 (S): CA 56.279 56.279 57.083 -0.804 RESID 31 (S): CB 64.128 64.128 64.007 0.121 RESID 31 (S): H 8.667 8.667 8.786 -0.119 RESID 32 (W): N 132.303 132.303 128.130 4.173 RESID 32 (W): HA 5.105 5.105 4.534 0.571 RESID 32 (W): C 177.276 177.276 177.154 0.122 RESID 32 (W): CA 56.198 56.198 58.293 -2.095 RESID 32 (W): CB 29.968 29.968 28.036 1.932 RESID 32 (W): H 9.282 9.282 9.296 -0.014 RESID 33 (N): N 124.979 124.979 123.269 1.710 RESID 33 (N): HA 4.257 4.257 4.402 -0.145 RESID 33 (N): C 174.030 174.030 174.783 -0.753 RESID 33 (N): CA 54.709 54.709 54.773 -0.064 RESID 33 (N): CB 37.921 37.921 36.971 0.950 RESID 33 (N): H 9.813 9.813 8.824 0.989 RESID 34 (D): N 111.880 111.880 114.455 -2.575 RESID 34 (D): HA 4.126 4.126 4.242 -0.116 RESID 34 (D): CA 56.130 56.130 55.727 0.403 RESID 34 (D): CB 39.760 39.760 40.097 -0.337 RESID 34 (D): H 9.251 9.251 8.329 0.922 RESID 35 (A): N 121.811 121.811 119.741 2.070 RESID 35 (A): HA 4.477 4.477 4.507 -0.030 RESID 35 (A): C 177.778 177.778 177.069 0.709 RESID 35 (A): CA 51.528 51.528 52.531 -1.003 RESID 35 (A): CB 20.445 20.445 20.961 -0.516 RESID 35 (A): H 7.625 7.625 7.812 -0.187 RESID 36 (E): N 121.068 121.068 121.426 -0.358 RESID 36 (E): HA 4.390 4.390 4.722 -0.332 RESID 36 (E): CA 55.276 55.276 52.476 2.800 RESID 36 (E): CB 28.575 28.575 30.489 -1.914 RESID 36 (E): H 8.658 8.658 8.062 0.596 RESID 37 (P): HA 4.289 4.289 4.692 -0.403 RESID 37 (P): C 175.799 175.799 175.870 -0.071 RESID 37 (P): CA 63.105 63.105 62.528 0.577 RESID 37 (P): CB 32.076 32.076 31.871 0.205 RESID 38 (K): N 120.881 120.881 123.590 -2.709 RESID 38 (K): HA 4.700 4.700 4.367 0.333 RESID 38 (K): C 176.906 176.906 174.596 2.310 RESID 38 (K): CA 54.399 54.399 54.980 -0.581 RESID 38 (K): CB 37.217 37.217 36.617 0.600 RESID 38 (K): H 8.316 8.316 8.834 -0.518 RESID 39 (Y): N 119.792 119.792 118.451 1.341 RESID 39 (Y): HA 4.636 4.636 4.650 -0.014 RESID 39 (Y): C 175.834 175.834 174.951 0.883 RESID 39 (Y): CA 60.228 60.228 57.297 2.931 RESID 39 (Y): CB 38.683 38.683 39.145 -0.462 RESID 39 (Y): H 8.508 8.508 7.862 0.646 RESID 40 (D): N 126.502 126.502 122.556 3.946 RESID 40 (D): HA 5.597 5.597 5.316 0.281 RESID 40 (D): C 175.283 175.283 174.005 1.278 RESID 40 (D): CA 55.053 55.053 53.798 1.255 RESID 40 (D): CB 48.656 48.656 45.477 3.179 RESID 40 (D): H 9.219 9.219 8.445 0.774 RESID 41 (I): N 125.910 125.910 124.659 1.251 RESID 41 (I): HA 5.722 5.722 4.941 0.781 RESID 41 (I): C 174.167 174.167 173.592 0.575 RESID 41 (I): CA 60.734 60.734 59.774 0.960 RESID 41 (I): CB 40.198 40.198 39.984 0.214 RESID 41 (I): H 8.972 8.972 8.714 0.258 RESID 42 (R): N 120.300 120.300 126.903 -6.603 RESID 42 (R): HA 4.716 4.716 4.747 -0.031 RESID 42 (R): CA 54.826 54.826 55.006 -0.180 RESID 42 (R): CB 32.665 32.665 35.162 -2.497 RESID 42 (R): H 8.320 8.320 8.566 -0.246 RESID 43 (T): HA 5.585 5.585 5.382 0.203 RESID 43 (T): C 173.294 173.294 172.974 0.320 RESID 43 (T): CA 60.847 60.847 59.802 1.045 RESID 43 (T): CB 69.961 69.961 70.806 -0.845 RESID 44 (W): N 122.747 122.747 123.749 -1.002 RESID 44 (W): HA 4.945 4.945 4.769 0.176 RESID 44 (W): C 175.056 175.056 176.158 -1.102 RESID 44 (W): CA 56.107 56.107 55.653 0.454 RESID 44 (W): CB 34.506 34.506 32.408 2.098 RESID 44 (W): H 9.180 9.180 8.764 0.416 RESID 45 (S): N 117.385 117.385 116.783 0.602 RESID 45 (S): HA 2.300 2.300 4.720 -2.420 RESID 45 (S): CA 56.481 56.481 56.870 -0.389 RESID 45 (S): CB 60.743 60.743 61.834 -1.091 RESID 45 (S): H 7.879 7.879 8.502 -0.623 RESID 46 (P): HA 4.104 4.104 4.409 -0.305 RESID 46 (P): CA 64.990 64.990 65.119 -0.129 RESID 46 (P): CB 31.272 31.272 32.099 -0.827 RESID 47 (D): HA 4.520 4.520 4.650 -0.130 RESID 47 (D): C 175.629 175.629 176.235 -0.606 RESID 47 (D): CA 53.453 53.453 53.156 0.297 RESID 47 (D): CB 40.239 40.239 41.130 -0.891 RESID 48 (H): N 111.320 111.320 115.127 -3.807 RESID 48 (H): HA 3.916 3.916 4.493 -0.577 RESID 48 (H): CA 60.347 60.347 57.782 2.565 RESID 48 (H): CB 25.499 25.499 28.360 -2.861 RESID 48 (H): H 8.269 8.269 8.085 0.184 RESID 49 (E): N 114.659 114.659 114.535 0.124 RESID 49 (E): HA 4.447 4.447 4.334 0.113 RESID 49 (E): C 176.394 176.394 176.678 -0.284 RESID 49 (E): CA 57.940 57.940 58.000 -0.060 RESID 49 (E): CB 30.641 30.641 30.389 0.252 RESID 49 (E): H 7.381 7.381 8.730 -1.349 RESID 50 (K): N 118.126 118.126 117.528 0.598 RESID 50 (K): HA 4.665 4.665 4.599 0.066 RESID 50 (K): CA 54.431 54.431 54.800 -0.369 RESID 50 (K): CB 36.543 36.543 36.363 0.180 RESID 50 (K): H 8.067 8.067 7.719 0.348 RESID 51 (M): HA 4.936 4.936 4.552 0.384 RESID 51 (M): CA 54.048 54.048 52.606 1.442 RESID 51 (M): CB 33.768 33.768 35.121 -1.353 RESID 52 (G): C 173.534 173.534 172.084 1.450 RESID 52 (G): CA 43.060 43.060 44.490 -1.430 RESID 53 (K): N 118.012 118.012 119.967 -1.955 RESID 53 (K): HA 4.155 4.155 4.476 -0.321 RESID 53 (K): C 176.818 176.818 176.099 0.719 RESID 53 (K): CA 56.478 56.478 56.166 0.312 RESID 53 (K): CB 33.117 33.117 33.264 -0.147 RESID 53 (K): H 8.132 8.132 8.211 -0.079 RESID 54 (G): N 109.836 109.836 109.037 0.799 RESID 54 (G): C 170.848 170.848 172.877 -2.029 RESID 54 (G): CA 46.701 46.701 44.798 1.903 RESID 54 (G): H 8.079 8.079 8.231 -0.152 RESID 55 (I): N 119.382 119.382 121.980 -2.598 RESID 55 (I): HA 4.956 4.956 4.574 0.382 RESID 55 (I): C 171.737 171.737 173.596 -1.859 RESID 55 (I): CA 57.059 57.059 60.698 -3.639 RESID 55 (I): CB 44.241 44.241 41.577 2.664 RESID 55 (I): H 8.661 8.661 8.356 0.305 RESID 56 (T): N 113.795 113.795 122.660 -8.865 RESID 56 (T): HA 5.607 5.607 4.881 0.726 RESID 56 (T): C 174.417 174.417 173.725 0.692 RESID 56 (T): CA 59.098 59.098 61.717 -2.619 RESID 56 (T): CB 72.153 72.153 69.980 2.173 RESID 56 (T): H 7.916 7.916 8.453 -0.537 RESID 57 (L): N 121.044 121.044 127.739 -6.695 RESID 57 (L): HA 5.311 5.311 4.990 0.321 RESID 57 (L): C 176.150 176.150 175.552 0.598 RESID 57 (L): CA 53.264 53.264 53.615 -0.351 RESID 57 (L): CB 45.901 45.901 44.848 1.053 RESID 57 (L): H 9.421 9.421 9.039 0.382 RESID 58 (S): N 119.548 119.548 117.648 1.900 RESID 58 (S): HA 4.734 4.734 4.488 0.246 RESID 58 (S): C 174.786 174.786 175.776 -0.990 RESID 58 (S): CA 56.948 56.948 56.577 0.371 RESID 58 (S): CB 65.726 65.726 64.710 1.016 RESID 58 (S): H 9.771 9.771 9.476 0.295 RESID 59 (E): N 120.827 120.827 122.914 -2.087 RESID 59 (E): HA 4.319 4.319 4.256 0.063 RESID 59 (E): C 179.806 179.806 178.597 1.209 RESID 59 (E): CA 60.913 60.913 60.483 0.430 RESID 59 (E): CB 29.538 29.538 29.682 -0.144 RESID 59 (E): H 9.394 9.394 9.128 0.266 RESID 60 (E): N 119.587 119.587 118.580 1.007 RESID 60 (E): HA 4.188 4.188 4.104 0.084 RESID 60 (E): C 179.686 179.686 178.825 0.861 RESID 60 (E): CA 60.279 60.279 59.497 0.782 RESID 60 (E): CB 29.559 29.559 28.702 0.857 RESID 60 (E): H 8.905 8.905 8.857 0.048 RESID 61 (E): N 120.145 120.145 120.183 -0.038 RESID 61 (E): HA 4.037 4.037 4.095 -0.058 RESID 61 (E): C 178.530 178.530 178.847 -0.317 RESID 61 (E): CA 59.118 59.118 58.910 0.208 RESID 61 (E): CB 30.976 30.976 29.343 1.633 RESID 61 (E): H 8.013 8.013 8.330 -0.317 RESID 62 (F): N 119.925 119.925 120.534 -0.609 RESID 62 (F): HA 3.927 3.927 4.058 -0.131 RESID 62 (F): C 176.783 176.783 177.601 -0.818 RESID 62 (F): CA 61.827 61.827 61.340 0.487 RESID 62 (F): CB 40.216 40.216 38.852 1.364 RESID 62 (F): H 9.192 9.192 8.875 0.317 RESID 63 (G): N 104.854 104.854 107.253 -2.399 RESID 63 (G): C 176.854 176.854 175.900 0.954 RESID 63 (G): CA 47.178 47.178 47.368 -0.190 RESID 63 (G): H 8.316 8.316 8.392 -0.076 RESID 64 (V): N 123.719 123.719 123.235 0.484 RESID 64 (V): HA 3.663 3.663 3.593 0.070 RESID 64 (V): C 177.644 177.644 177.564 0.080 RESID 64 (V): CA 67.090 67.090 66.167 0.923 RESID 64 (V): CB 31.367 31.367 31.739 -0.372 RESID 64 (V): H 7.759 7.759 7.599 0.160 RESID 65 (L): N 120.099 120.099 120.967 -0.868 RESID 65 (L): HA 3.672 3.672 3.896 -0.224 RESID 65 (L): C 177.636 177.636 178.363 -0.727 RESID 65 (L): CA 58.552 58.552 58.427 0.125 RESID 65 (L): CB 41.358 41.358 41.711 -0.353 RESID 65 (L): H 7.660 7.660 8.055 -0.395 RESID 66 (L): N 115.733 115.733 118.072 -2.339 RESID 66 (L): HA 3.556 3.556 3.621 -0.065 RESID 66 (L): C 179.729 179.729 178.779 0.950 RESID 66 (L): CA 58.069 58.069 58.059 0.010 RESID 66 (L): CB 41.625 41.625 40.961 0.664 RESID 66 (L): H 8.083 8.083 8.101 -0.018 RESID 67 (K): N 119.120 119.120 119.942 -0.822 RESID 67 (K): HA 3.965 3.965 3.793 0.172 RESID 67 (K): C 179.379 179.379 178.922 0.457 RESID 67 (K): CA 59.227 59.227 59.822 -0.595 RESID 67 (K): CB 32.737 32.737 32.215 0.522 RESID 67 (K): H 7.861 7.861 7.958 -0.097 RESID 68 (E): N 116.924 116.924 118.759 -1.835 RESID 68 (E): HA 4.409 4.409 4.047 0.362 RESID 68 (E): CA 57.712 57.712 58.955 -1.243 RESID 68 (E): CB 29.586 29.586 29.426 0.160 RESID 68 (E): H 8.319 8.319 7.901 0.418 RESID 69 (L): N 120.032 120.032 119.835 0.197 RESID 69 (L): HA 4.107 4.107 3.940 0.167 RESID 69 (L): CA 57.563 57.563 57.453 0.110 RESID 69 (L): CB 41.373 41.373 41.504 -0.131 RESID 69 (L): H 8.233 8.233 8.355 -0.122 RESID 70 (G): N 105.472 105.472 105.459 0.013 RESID 70 (G): C 174.986 174.986 176.333 -1.347 RESID 70 (G): CA 46.704 46.704 46.744 -0.040 RESID 70 (G): H 7.960 7.960 8.565 -0.605 RESID 71 (N): N 118.596 118.596 119.994 -1.398 RESID 71 (N): HA 4.681 4.681 4.802 -0.121 RESID 71 (N): C 176.412 176.412 177.896 -1.484 RESID 71 (N): CA 54.407 54.407 55.417 -1.010 RESID 71 (N): CB 38.729 38.729 38.561 0.168 RESID 71 (N): H 7.857 7.857 7.874 -0.017 RESID 72 (K): N 119.973 119.973 120.317 -0.344 RESID 72 (K): HA 4.282 4.282 4.141 0.141 RESID 72 (K): CA 57.338 57.338 58.102 -0.764 RESID 72 (K): CB 32.755 32.755 32.068 0.687 RESID 72 (K): H 8.100 8.100 7.872 0.228 RESID 73 (L): HA 4.281 4.281 4.351 -0.070 RESID 73 (L): CA 55.774 55.774 54.560 1.214 RESID 73 (L): CB 41.983 41.983 42.168 -0.185 N HA C CA CB H RESID 3 (D): ----- 0.116 -0.318 -0.980 0.259 ----- RESID 4 (K): 2.241 -0.179 0.723 1.060 0.646 0.491 RESID 5 (L): 0.802 -0.102 -0.805 0.586 -0.054 -0.151 RESID 6 (K): 0.423 -0.027 -0.612 -0.380 1.448 -0.024 RESID 7 (F): -1.355 -0.126 -0.216 -0.010 0.143 -0.442 RESID 8 (E): -1.196 -0.230 0.147 0.899 0.088 -0.132 RESID 9 (I): 0.832 -0.411 -0.929 0.686 -1.404 0.578 RESID 10 (I): 2.733 -0.176 -0.395 -1.353 -0.897 -0.486 RESID 11 (E): -0.097 -0.224 -0.170 0.392 1.776 -0.391 RESID 12 (E): 3.442 0.619 1.129 -2.526 -0.118 -0.089 RESID 13 (L): -1.581 0.381 -0.882 1.681 -0.868 -0.526 RESID 14 (I): -2.312 0.087 0.728 0.970 2.923 0.039 RESID 15 (V): 3.698 -0.187 0.144 2.196 -0.861 0.357 RESID 16 (L): -1.547 -0.364 -1.194 1.222 -0.750 0.864 RESID 17 (S): -2.563 -0.060 -0.080 -0.181 -0.836 -0.319 RESID 18 (E): -0.172 -0.048 -0.681 0.174 1.508 -0.011 RESID 19 (N): 2.957 0.308 ----- -2.139 0.396 0.426 RESID 20 (A): -2.399 0.083 1.180 0.687 0.422 0.107 RESID 21 (K): -0.664 0.282 -0.040 -0.157 0.621 -0.060 RESID 22 (G): 0.867 ----- 1.023 0.135 ----- 0.388 RESID 23 (W): 0.329 -0.032 0.432 3.279 0.010 -0.010 RESID 24 (R): -5.965 0.632 -0.304 0.110 3.616 -0.277 RESID 25 (K): -2.764 0.248 0.042 -0.835 -0.672 -0.079 RESID 26 (E): 1.963 0.185 0.725 0.185 -0.926 0.157 RESID 27 (L): -2.957 0.918 -0.474 0.027 -0.157 -0.160 RESID 28 (N): -0.482 0.189 1.083 -0.179 1.075 1.099 RESID 29 (R): -4.244 0.221 1.198 0.290 0.529 0.020 RESID 30 (V): 2.004 -0.876 0.445 2.130 1.712 0.436 RESID 31 (S): 5.338 -0.408 -1.212 -0.804 0.121 -0.119 RESID 32 (W): 4.173 0.571 0.122 -2.095 1.932 -0.014 RESID 33 (N): 1.710 -0.145 -0.753 -0.064 0.950 0.989 RESID 34 (D): -2.575 -0.116 ----- 0.403 -0.337 0.922 RESID 35 (A): 2.070 -0.030 0.709 -1.003 -0.516 -0.187 RESID 36 (E): -0.358 -0.332 ----- 2.800 -1.914 0.596 RESID 37 (P): ----- -0.403 -0.071 0.577 0.205 ----- RESID 38 (K): -2.709 0.333 2.310 -0.581 0.600 -0.518 RESID 39 (Y): 1.341 -0.014 0.883 2.931 -0.462 0.646 RESID 40 (D): 3.946 0.281 1.278 1.255 3.179 0.774 RESID 41 (I): 1.251 0.781 0.575 0.960 0.214 0.258 RESID 42 (R): -6.603 -0.031 ----- -0.180 -2.497 -0.246 RESID 43 (T): ----- 0.203 0.320 1.045 -0.845 ----- RESID 44 (W): -1.002 0.176 -1.102 0.454 2.098 0.416 RESID 45 (S): 0.602 -2.420 ----- -0.389 -1.091 -0.623 RESID 46 (P): ----- -0.305 ----- -0.129 -0.827 ----- RESID 47 (D): ----- -0.130 -0.606 0.297 -0.891 ----- RESID 48 (H): -3.807 -0.577 ----- 2.565 -2.861 0.184 RESID 49 (E): 0.124 0.113 -0.284 -0.060 0.252 -1.349 RESID 50 (K): 0.598 0.066 ----- -0.369 0.180 0.348 RESID 51 (M): ----- 0.384 ----- 1.442 -1.353 ----- RESID 52 (G): ----- ----- 1.450 -1.430 ----- ----- RESID 53 (K): -1.955 -0.321 0.719 0.312 -0.147 -0.079 RESID 54 (G): 0.799 ----- -2.029 1.903 ----- -0.152 RESID 55 (I): -2.598 0.382 -1.859 -3.639 2.664 0.305 RESID 56 (T): -8.865 0.726 0.692 -2.619 2.173 -0.537 RESID 57 (L): -6.695 0.321 0.598 -0.351 1.053 0.382 RESID 58 (S): 1.900 0.246 -0.990 0.371 1.016 0.295 RESID 59 (E): -2.087 0.063 1.209 0.430 -0.144 0.266 RESID 60 (E): 1.007 0.084 0.861 0.782 0.857 0.048 RESID 61 (E): -0.038 -0.058 -0.317 0.208 1.633 -0.317 RESID 62 (F): -0.609 -0.131 -0.818 0.487 1.364 0.317 RESID 63 (G): -2.399 ----- 0.954 -0.190 ----- -0.076 RESID 64 (V): 0.484 0.070 0.080 0.923 -0.372 0.160 RESID 65 (L): -0.868 -0.224 -0.727 0.125 -0.353 -0.395 RESID 66 (L): -2.339 -0.065 0.950 0.010 0.664 -0.018 RESID 67 (K): -0.822 0.172 0.457 -0.595 0.522 -0.097 RESID 68 (E): -1.835 0.362 ----- -1.243 0.160 0.418 RESID 69 (L): 0.197 0.167 ----- 0.110 -0.131 -0.122 RESID 70 (G): 0.013 ----- -1.347 -0.040 ----- -0.605 RESID 71 (N): -1.398 -0.121 -1.484 -1.010 0.168 -0.017 RESID 72 (K): -0.344 0.141 ----- -0.764 0.687 0.228 RESID 73 (L): ----- -0.070 ----- 1.214 -0.185 ----- DATA CS_STAT_INFO N RMS: 2.708 ppm Count: 63 Average Difference: 0.514 +/- 2.680 ppm DATA CS_STAT_INFO HA RMS: 0.433 ppm Count: 77 Average Difference: -0.023 +/- 0.436 ppm DATA CS_STAT_INFO C RMS: 0.905 ppm Count: 58 Average Difference: -0.043 +/- 0.912 ppm DATA CS_STAT_INFO CA RMS: 1.253 ppm Count: 72 Average Difference: -0.173 +/- 1.250 ppm DATA CS_STAT_INFO CB RMS: 1.261 ppm Count: 67 Average Difference: -0.249 +/- 1.245 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 63 Average Difference: -0.062 +/- 0.440 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.074 4.074 4.582 -0.508 RESID 2 (A): CA 51.966 51.966 51.594 0.372 RESID 2 (A): CB 19.732 19.732 20.206 -0.474 RESID 3 (D): HA 4.632 4.632 4.423 0.209 RESID 3 (D): C 175.822 175.822 176.318 -0.496 RESID 3 (D): CA 54.440 54.440 55.589 -1.149 RESID 3 (D): CB 41.577 41.577 41.341 0.236 RESID 4 (K): N 121.655 121.655 119.552 2.103 RESID 4 (K): HA 4.379 4.379 4.524 -0.145 RESID 4 (K): C 176.011 176.011 175.409 0.602 RESID 4 (K): CA 56.213 56.213 55.174 1.039 RESID 4 (K): CB 33.407 33.407 31.669 1.738 RESID 4 (K): H 8.394 8.394 7.942 0.452 RESID 5 (L): N 125.369 125.369 124.875 0.494 RESID 5 (L): HA 4.351 4.351 4.346 0.005 RESID 5 (L): C 175.682 175.682 176.711 -1.029 RESID 5 (L): CA 55.117 55.117 54.792 0.325 RESID 5 (L): CB 43.197 43.197 42.872 0.325 RESID 5 (L): H 8.136 8.136 8.211 -0.075 RESID 6 (K): N 126.844 126.844 126.019 0.825 RESID 6 (K): HA 4.451 4.451 4.520 -0.069 RESID 6 (K): C 174.665 174.665 175.429 -0.764 RESID 6 (K): CA 55.974 55.974 56.331 -0.357 RESID 6 (K): CB 34.386 34.386 33.333 1.054 RESID 6 (K): H 8.615 8.615 8.579 0.036 RESID 7 (F): N 119.818 119.818 119.204 0.614 RESID 7 (F): HA 5.343 5.343 5.485 -0.142 RESID 7 (F): C 173.569 173.569 173.731 -0.162 RESID 7 (F): CA 55.813 55.813 55.749 0.064 RESID 7 (F): CB 42.975 42.975 42.436 0.539 RESID 7 (F): H 7.734 7.734 8.242 -0.508 RESID 8 (E): N 119.165 119.165 119.272 -0.107 RESID 8 (E): HA 4.158 4.158 4.232 -0.074 RESID 8 (E): C 175.026 175.026 174.261 0.765 RESID 8 (E): CA 55.221 55.221 54.717 0.504 RESID 8 (E): CB 33.699 33.699 32.731 0.968 RESID 8 (E): H 8.295 8.295 8.769 -0.474 RESID 9 (I): N 127.619 127.619 127.744 -0.125 RESID 9 (I): HA 3.768 3.768 4.172 -0.404 RESID 9 (I): C 174.902 174.902 175.818 -0.916 RESID 9 (I): CA 62.505 62.505 62.598 -0.093 RESID 9 (I): CB 36.094 36.094 37.894 -1.800 RESID 9 (I): H 9.157 9.157 8.672 0.485 RESID 10 (I): N 131.245 131.245 128.687 2.558 RESID 10 (I): HA 3.861 3.861 4.193 -0.332 RESID 10 (I): C 176.247 176.247 176.251 -0.004 RESID 10 (I): CA 60.554 60.554 62.501 -1.947 RESID 10 (I): CB 37.406 37.406 38.799 -1.393 RESID 10 (I): H 8.428 8.428 8.887 -0.459 RESID 11 (E): N 117.669 117.669 118.772 -1.103 RESID 11 (E): HA 4.315 4.315 4.513 -0.198 RESID 11 (E): C 174.155 174.155 174.639 -0.484 RESID 11 (E): CA 55.755 55.755 55.440 0.315 RESID 11 (E): CB 34.386 34.386 32.916 1.470 RESID 11 (E): H 7.551 7.551 7.845 -0.294 RESID 12 (E): N 128.587 128.587 125.341 3.246 RESID 12 (E): HA 5.214 5.214 4.444 0.770 RESID 12 (E): C 176.877 176.877 175.960 0.917 RESID 12 (E): CA 54.801 54.801 57.189 -2.388 RESID 12 (E): CB 30.137 30.137 30.027 0.110 RESID 12 (E): H 8.762 8.762 8.826 -0.064 RESID 13 (L): N 122.508 122.508 121.772 0.736 RESID 13 (L): HA 4.872 4.872 4.535 0.337 RESID 13 (L): C 176.060 176.060 176.944 -0.884 RESID 13 (L): CA 57.372 57.372 55.352 2.020 RESID 13 (L): CB 42.284 42.284 43.627 -1.343 RESID 13 (L): H 8.058 8.058 8.505 -0.447 RESID 14 (I): N 115.422 115.422 118.111 -2.689 RESID 14 (I): HA 4.553 4.553 4.484 0.069 RESID 14 (I): C 174.893 174.893 174.172 0.721 RESID 14 (I): CA 60.586 60.586 59.643 0.943 RESID 14 (I): CB 44.329 44.329 41.505 2.824 RESID 14 (I): H 8.450 8.450 8.387 0.063 RESID 15 (V): N 129.108 129.108 125.886 3.222 RESID 15 (V): HA 4.196 4.196 4.453 -0.257 RESID 15 (V): C 175.180 175.180 175.152 0.028 RESID 15 (V): CA 63.288 63.288 61.044 2.244 RESID 15 (V): CB 32.117 32.117 32.913 -0.796 RESID 15 (V): H 8.867 8.867 8.498 0.369 RESID 16 (L): N 127.846 127.846 129.595 -1.749 RESID 16 (L): HA 4.317 4.317 4.632 -0.315 RESID 16 (L): C 176.070 176.070 177.303 -1.233 RESID 16 (L): CA 57.252 57.252 56.310 0.942 RESID 16 (L): CB 42.035 42.035 42.708 -0.673 RESID 16 (L): H 9.555 9.555 8.706 0.849 RESID 17 (S): N 107.073 107.073 110.312 -3.239 RESID 17 (S): HA 4.540 4.540 4.602 -0.062 RESID 17 (S): C 172.277 172.277 172.212 0.065 RESID 17 (S): CA 57.882 57.882 58.128 -0.246 RESID 17 (S): CB 64.046 64.046 65.031 -0.985 RESID 17 (S): H 7.699 7.699 7.858 -0.159 RESID 18 (E): N 119.235 119.235 119.560 -0.325 RESID 18 (E): HA 5.143 5.143 5.117 0.026 RESID 18 (E): C 175.469 175.469 176.312 -0.843 RESID 18 (E): CA 55.248 55.248 55.153 0.095 RESID 18 (E): CB 33.454 33.454 31.445 2.009 RESID 18 (E): H 8.437 8.437 8.471 -0.034 RESID 19 (N): N 123.988 123.988 121.502 2.486 RESID 19 (N): HA 5.097 5.097 4.798 0.299 RESID 19 (N): CA 50.916 50.916 53.048 -2.132 RESID 19 (N): CB 39.482 39.482 39.070 0.412 RESID 19 (N): H 8.779 8.779 8.363 0.416 RESID 20 (A): N 120.854 120.854 122.357 -1.503 RESID 20 (A): HA 4.239 4.239 4.127 0.112 RESID 20 (A): C 179.032 179.032 177.989 1.043 RESID 20 (A): CA 54.924 54.924 54.388 0.536 RESID 20 (A): CB 18.621 18.621 18.511 0.110 RESID 20 (A): H 8.616 8.616 8.584 0.032 RESID 21 (K): N 115.771 115.771 116.519 -0.748 RESID 21 (K): HA 4.497 4.497 4.204 0.293 RESID 21 (K): C 176.615 176.615 176.866 -0.251 RESID 21 (K): CA 55.503 55.503 55.327 0.176 RESID 21 (K): CB 32.742 32.742 31.693 1.049 RESID 21 (K): H 7.767 7.767 7.742 0.025 RESID 22 (G): N 107.695 107.695 106.843 0.852 RESID 22 (G): C 174.843 174.843 174.395 0.448 RESID 22 (G): CA 45.297 45.297 45.219 0.077 RESID 22 (G): H 8.317 8.317 7.856 0.461 RESID 23 (W): N 121.316 121.316 121.388 -0.072 RESID 23 (W): HA 4.815 4.815 4.844 -0.029 RESID 23 (W): C 176.754 176.754 176.425 0.329 RESID 23 (W): CA 58.291 58.291 54.908 3.383 RESID 23 (W): CB 28.127 28.127 28.113 0.014 RESID 23 (W): H 7.983 7.983 8.016 -0.033 RESID 24 (R): N 120.789 120.789 126.937 -6.148 RESID 24 (R): HA 5.496 5.496 4.937 0.559 RESID 24 (R): C 175.831 175.831 176.201 -0.370 RESID 24 (R): CA 54.755 54.755 54.531 0.224 RESID 24 (R): CB 33.735 33.735 30.107 3.628 RESID 24 (R): H 9.046 9.046 9.372 -0.326 RESID 25 (K): N 126.507 126.507 129.335 -2.828 RESID 25 (K): HA 5.081 5.081 4.849 0.232 RESID 25 (K): C 175.648 175.648 175.690 -0.042 RESID 25 (K): CA 56.071 56.071 56.972 -0.901 RESID 25 (K): CB 32.214 32.214 32.739 -0.525 RESID 25 (K): H 8.526 8.526 8.588 -0.062 RESID 26 (E): N 126.009 126.009 124.091 1.918 RESID 26 (E): HA 5.275 5.275 5.172 0.103 RESID 26 (E): C 174.894 174.894 174.244 0.650 RESID 26 (E): CA 55.271 55.271 55.069 0.202 RESID 26 (E): CB 33.781 33.781 34.682 -0.901 RESID 26 (E): H 9.125 9.125 9.218 -0.093 RESID 27 (L): N 121.930 121.930 124.897 -2.967 RESID 27 (L): HA 5.788 5.788 4.881 0.907 RESID 27 (L): C 173.941 173.941 174.399 -0.458 RESID 27 (L): CA 53.859 53.859 53.914 -0.055 RESID 27 (L): CB 44.020 44.020 44.260 -0.240 RESID 27 (L): H 8.938 8.938 9.110 -0.172 RESID 28 (N): N 124.630 124.630 125.150 -0.520 RESID 28 (N): HA 5.411 5.411 5.241 0.170 RESID 28 (N): C 174.366 174.366 173.281 1.085 RESID 28 (N): CA 52.063 52.063 52.222 -0.159 RESID 28 (N): CB 44.430 44.430 43.317 1.113 RESID 28 (N): H 9.345 9.345 8.217 1.128 RESID 29 (R): N 118.443 118.443 122.498 -4.055 RESID 29 (R): HA 5.058 5.058 4.960 0.098 RESID 29 (R): C 175.779 175.779 174.601 1.178 RESID 29 (R): CA 56.091 56.091 55.742 0.349 RESID 29 (R): CB 31.710 31.710 31.234 0.476 RESID 29 (R): H 9.109 9.109 9.055 0.054 RESID 30 (V): N 124.605 124.605 122.731 1.874 RESID 30 (V): HA 4.535 4.535 5.383 -0.848 RESID 30 (V): C 174.775 174.775 174.231 0.544 RESID 30 (V): CA 60.921 60.921 58.815 2.106 RESID 30 (V): CB 37.790 37.790 36.089 1.701 RESID 30 (V): H 9.054 9.054 8.670 0.384 RESID 31 (S): N 120.794 120.794 115.856 4.938 RESID 31 (S): HA 4.652 4.652 5.039 -0.387 RESID 31 (S): C 174.214 174.214 175.299 -1.085 RESID 31 (S): CA 56.279 56.279 57.285 -1.006 RESID 31 (S): CB 64.128 64.128 63.976 0.152 RESID 31 (S): H 8.667 8.667 8.844 -0.177 RESID 32 (W): N 132.303 132.303 127.873 4.430 RESID 32 (W): HA 5.105 5.105 4.527 0.578 RESID 32 (W): C 177.276 177.276 177.184 0.092 RESID 32 (W): CA 56.198 56.198 58.142 -1.944 RESID 32 (W): CB 29.968 29.968 28.271 1.697 RESID 32 (W): H 9.282 9.282 9.110 0.172 RESID 33 (N): N 124.979 124.979 123.460 1.519 RESID 33 (N): HA 4.257 4.257 4.392 -0.135 RESID 33 (N): C 174.030 174.030 174.751 -0.721 RESID 33 (N): CA 54.709 54.709 54.738 -0.029 RESID 33 (N): CB 37.921 37.921 37.007 0.914 RESID 33 (N): H 9.813 9.813 8.834 0.979 RESID 34 (D): N 111.880 111.880 113.463 -1.583 RESID 34 (D): HA 4.126 4.126 4.241 -0.115 RESID 34 (D): CA 56.130 56.130 55.415 0.715 RESID 34 (D): CB 39.760 39.760 40.310 -0.550 RESID 34 (D): H 9.251 9.251 8.191 1.060 RESID 35 (A): N 121.811 121.811 120.916 0.895 RESID 35 (A): HA 4.477 4.477 4.481 -0.004 RESID 35 (A): C 177.778 177.778 176.914 0.864 RESID 35 (A): CA 51.528 51.528 52.700 -1.172 RESID 35 (A): CB 20.445 20.445 20.754 -0.309 RESID 35 (A): H 7.625 7.625 7.840 -0.215 RESID 36 (E): N 121.068 121.068 120.935 0.133 RESID 36 (E): HA 4.390 4.390 4.757 -0.367 RESID 36 (E): CA 55.276 55.276 52.185 3.091 RESID 36 (E): CB 28.575 28.575 30.692 -2.116 RESID 36 (E): H 8.658 8.658 8.470 0.188 RESID 37 (P): HA 4.289 4.289 4.630 -0.341 RESID 37 (P): C 175.799 175.799 175.940 -0.141 RESID 37 (P): CA 63.105 63.105 62.404 0.701 RESID 37 (P): CB 32.076 32.076 32.375 -0.299 RESID 38 (K): N 120.881 120.881 122.483 -1.602 RESID 38 (K): HA 4.700 4.700 4.335 0.365 RESID 38 (K): C 176.906 176.906 174.522 2.384 RESID 38 (K): CA 54.399 54.399 55.108 -0.709 RESID 38 (K): CB 37.217 37.217 36.481 0.736 RESID 38 (K): H 8.316 8.316 8.753 -0.437 RESID 39 (Y): N 119.792 119.792 118.797 0.995 RESID 39 (Y): HA 4.636 4.636 4.709 -0.073 RESID 39 (Y): C 175.834 175.834 174.681 1.153 RESID 39 (Y): CA 60.228 60.228 57.178 3.050 RESID 39 (Y): CB 38.683 38.683 38.938 -0.255 RESID 39 (Y): H 8.508 8.508 7.947 0.561 RESID 40 (D): N 126.502 126.502 123.461 3.041 RESID 40 (D): HA 5.597 5.597 5.388 0.209 RESID 40 (D): C 175.283 175.283 174.144 1.139 RESID 40 (D): CA 55.053 55.053 53.414 1.639 RESID 40 (D): CB 48.656 48.656 45.377 3.279 RESID 40 (D): H 9.219 9.219 8.367 0.852 RESID 41 (I): N 125.910 125.910 125.167 0.743 RESID 41 (I): HA 5.722 5.722 4.959 0.763 RESID 41 (I): C 174.167 174.167 173.630 0.537 RESID 41 (I): CA 60.734 60.734 59.859 0.875 RESID 41 (I): CB 40.198 40.198 39.869 0.329 RESID 41 (I): H 8.972 8.972 8.656 0.316 RESID 42 (R): N 120.300 120.300 127.026 -6.726 RESID 42 (R): HA 4.716 4.716 4.782 -0.066 RESID 42 (R): CA 54.826 54.826 54.930 -0.104 RESID 42 (R): CB 32.665 32.665 35.272 -2.607 RESID 42 (R): H 8.320 8.320 8.736 -0.416 RESID 43 (T): HA 5.585 5.585 5.489 0.096 RESID 43 (T): C 173.294 173.294 173.053 0.241 RESID 43 (T): CA 60.847 60.847 59.164 1.683 RESID 43 (T): CB 69.961 69.961 70.995 -1.034 RESID 44 (W): N 122.747 122.747 123.274 -0.527 RESID 44 (W): HA 4.945 4.945 4.789 0.156 RESID 44 (W): C 175.056 175.056 176.294 -1.238 RESID 44 (W): CA 56.107 56.107 55.752 0.355 RESID 44 (W): CB 34.506 34.506 32.054 2.452 RESID 44 (W): H 9.180 9.180 8.843 0.337 RESID 45 (S): N 117.385 117.385 116.914 0.471 RESID 45 (S): HA 2.300 2.300 4.765 -2.465 RESID 45 (S): CA 56.481 56.481 56.960 -0.479 RESID 45 (S): CB 60.743 60.743 61.813 -1.070 RESID 45 (S): H 7.879 7.879 8.588 -0.709 RESID 46 (P): HA 4.104 4.104 4.475 -0.371 RESID 46 (P): CA 64.990 64.990 65.662 -0.672 RESID 46 (P): CB 31.272 31.272 31.928 -0.656 RESID 47 (D): HA 4.520 4.520 4.613 -0.093 RESID 47 (D): C 175.629 175.629 175.692 -0.063 RESID 47 (D): CA 53.453 53.453 53.167 0.286 RESID 47 (D): CB 40.239 40.239 40.894 -0.655 RESID 48 (H): N 111.320 111.320 115.187 -3.867 RESID 48 (H): HA 3.916 3.916 4.457 -0.541 RESID 48 (H): CA 60.347 60.347 57.465 2.882 RESID 48 (H): CB 25.499 25.499 28.624 -3.125 RESID 48 (H): H 8.269 8.269 8.217 0.052 RESID 49 (E): N 114.659 114.659 115.257 -0.598 RESID 49 (E): HA 4.447 4.447 4.394 0.053 RESID 49 (E): C 176.394 176.394 176.260 0.134 RESID 49 (E): CA 57.940 57.940 57.893 0.047 RESID 49 (E): CB 30.641 30.641 30.477 0.164 RESID 49 (E): H 7.381 7.381 8.599 -1.218 RESID 50 (K): N 118.126 118.126 117.772 0.354 RESID 50 (K): HA 4.665 4.665 4.595 0.070 RESID 50 (K): CA 54.431 54.431 55.061 -0.630 RESID 50 (K): CB 36.543 36.543 36.151 0.391 RESID 50 (K): H 8.067 8.067 7.356 0.711 RESID 51 (M): HA 4.936 4.936 4.640 0.296 RESID 51 (M): CA 54.048 54.048 52.810 1.238 RESID 51 (M): CB 33.768 33.768 35.191 -1.423 RESID 52 (G): C 173.534 173.534 172.357 1.177 RESID 52 (G): CA 43.060 43.060 44.510 -1.450 RESID 53 (K): N 118.012 118.012 120.111 -2.099 RESID 53 (K): HA 4.155 4.155 4.497 -0.342 RESID 53 (K): C 176.818 176.818 176.158 0.660 RESID 53 (K): CA 56.478 56.478 56.112 0.366 RESID 53 (K): CB 33.117 33.117 33.457 -0.340 RESID 53 (K): H 8.132 8.132 8.170 -0.038 RESID 54 (G): N 109.836 109.836 108.408 1.428 RESID 54 (G): C 170.848 170.848 172.837 -1.989 RESID 54 (G): CA 46.701 46.701 44.834 1.867 RESID 54 (G): H 8.079 8.079 8.216 -0.137 RESID 55 (I): N 119.382 119.382 121.844 -2.462 RESID 55 (I): HA 4.956 4.956 4.597 0.359 RESID 55 (I): C 171.737 171.737 173.660 -1.923 RESID 55 (I): CA 57.059 57.059 60.710 -3.651 RESID 55 (I): CB 44.241 44.241 41.358 2.884 RESID 55 (I): H 8.661 8.661 8.305 0.356 RESID 56 (T): N 113.795 113.795 122.597 -8.802 RESID 56 (T): HA 5.607 5.607 4.937 0.670 RESID 56 (T): C 174.417 174.417 173.674 0.743 RESID 56 (T): CA 59.098 59.098 61.438 -2.340 RESID 56 (T): CB 72.153 72.153 70.338 1.815 RESID 56 (T): H 7.916 7.916 8.374 -0.458 RESID 57 (L): N 121.044 121.044 127.655 -6.611 RESID 57 (L): HA 5.311 5.311 5.041 0.270 RESID 57 (L): C 176.150 176.150 175.891 0.259 RESID 57 (L): CA 53.264 53.264 53.586 -0.322 RESID 57 (L): CB 45.901 45.901 45.278 0.623 RESID 57 (L): H 9.421 9.421 9.186 0.235 RESID 58 (S): N 119.548 119.548 118.192 1.356 RESID 58 (S): HA 4.734 4.734 4.472 0.262 RESID 58 (S): C 174.786 174.786 175.839 -1.053 RESID 58 (S): CA 56.948 56.948 58.199 -1.251 RESID 58 (S): CB 65.726 65.726 64.184 1.542 RESID 58 (S): H 9.771 9.771 9.365 0.406 RESID 59 (E): N 120.827 120.827 123.405 -2.578 RESID 59 (E): HA 4.319 4.319 4.212 0.107 RESID 59 (E): C 179.806 179.806 178.906 0.900 RESID 59 (E): CA 60.913 60.913 60.788 0.125 RESID 59 (E): CB 29.538 29.538 29.401 0.137 RESID 59 (E): H 9.394 9.394 9.020 0.374 RESID 60 (E): N 119.587 119.587 119.393 0.194 RESID 60 (E): HA 4.188 4.188 4.108 0.080 RESID 60 (E): C 179.686 179.686 178.805 0.881 RESID 60 (E): CA 60.279 60.279 59.547 0.732 RESID 60 (E): CB 29.559 29.559 28.781 0.778 RESID 60 (E): H 8.905 8.905 8.860 0.045 RESID 61 (E): N 120.145 120.145 120.083 0.062 RESID 61 (E): HA 4.037 4.037 4.091 -0.054 RESID 61 (E): C 178.530 178.530 178.841 -0.311 RESID 61 (E): CA 59.118 59.118 58.978 0.140 RESID 61 (E): CB 30.976 30.976 29.325 1.651 RESID 61 (E): H 8.013 8.013 8.337 -0.324 RESID 62 (F): N 119.925 119.925 120.542 -0.617 RESID 62 (F): HA 3.927 3.927 4.058 -0.131 RESID 62 (F): C 176.783 176.783 177.649 -0.866 RESID 62 (F): CA 61.827 61.827 61.465 0.362 RESID 62 (F): CB 40.216 40.216 38.882 1.334 RESID 62 (F): H 9.192 9.192 8.907 0.285 RESID 63 (G): N 104.854 104.854 107.097 -2.243 RESID 63 (G): C 176.854 176.854 176.177 0.677 RESID 63 (G): CA 47.178 47.178 47.418 -0.240 RESID 63 (G): H 8.316 8.316 8.666 -0.350 RESID 64 (V): N 123.719 123.719 123.127 0.592 RESID 64 (V): HA 3.663 3.663 3.751 -0.088 RESID 64 (V): C 177.644 177.644 177.751 -0.107 RESID 64 (V): CA 67.090 67.090 65.827 1.263 RESID 64 (V): CB 31.367 31.367 31.238 0.129 RESID 64 (V): H 7.759 7.759 7.840 -0.081 RESID 65 (L): N 120.099 120.099 121.540 -1.441 RESID 65 (L): HA 3.672 3.672 3.911 -0.239 RESID 65 (L): C 177.636 177.636 178.709 -1.073 RESID 65 (L): CA 58.552 58.552 58.520 0.032 RESID 65 (L): CB 41.358 41.358 41.690 -0.332 RESID 65 (L): H 7.660 7.660 8.269 -0.609 RESID 66 (L): N 115.733 115.733 118.033 -2.300 RESID 66 (L): HA 3.556 3.556 3.644 -0.088 RESID 66 (L): C 179.729 179.729 178.814 0.915 RESID 66 (L): CA 58.069 58.069 58.088 -0.019 RESID 66 (L): CB 41.625 41.625 40.984 0.641 RESID 66 (L): H 8.083 8.083 8.258 -0.175 RESID 67 (K): N 119.120 119.120 120.036 -0.916 RESID 67 (K): HA 3.965 3.965 3.828 0.137 RESID 67 (K): C 179.379 179.379 179.035 0.344 RESID 67 (K): CA 59.227 59.227 59.794 -0.567 RESID 67 (K): CB 32.737 32.737 32.235 0.502 RESID 67 (K): H 7.861 7.861 7.859 0.002 RESID 68 (E): N 116.924 116.924 119.001 -2.077 RESID 68 (E): HA 4.409 4.409 4.074 0.335 RESID 68 (E): CA 57.712 57.712 58.732 -1.020 RESID 68 (E): CB 29.586 29.586 29.402 0.184 RESID 68 (E): H 8.319 8.319 8.030 0.289 RESID 69 (L): N 120.032 120.032 119.892 0.140 RESID 69 (L): HA 4.107 4.107 3.954 0.153 RESID 69 (L): CA 57.563 57.563 57.469 0.094 RESID 69 (L): CB 41.373 41.373 41.539 -0.166 RESID 69 (L): H 8.233 8.233 8.594 -0.361 RESID 70 (G): N 105.472 105.472 105.375 0.097 RESID 70 (G): C 174.986 174.986 176.356 -1.370 RESID 70 (G): CA 46.704 46.704 46.728 -0.024 RESID 70 (G): H 7.960 7.960 8.559 -0.599 RESID 71 (N): N 118.596 118.596 119.848 -1.252 RESID 71 (N): HA 4.681 4.681 4.805 -0.124 RESID 71 (N): C 176.412 176.412 177.915 -1.503 RESID 71 (N): CA 54.407 54.407 55.195 -0.788 RESID 71 (N): CB 38.729 38.729 38.532 0.197 RESID 71 (N): H 7.857 7.857 7.840 0.017 RESID 72 (K): N 119.973 119.973 120.317 -0.344 RESID 72 (K): HA 4.282 4.282 4.127 0.155 RESID 72 (K): CA 57.338 57.338 58.194 -0.856 RESID 72 (K): CB 32.755 32.755 32.065 0.690 RESID 72 (K): H 8.100 8.100 7.960 0.140 RESID 73 (L): HA 4.281 4.281 4.319 -0.038 RESID 73 (L): CA 55.774 55.774 54.777 0.997 RESID 73 (L): CB 41.983 41.983 42.301 -0.318 N HA C CA CB H RESID 3 (D): ----- 0.209 -0.496 -1.149 0.236 ----- RESID 4 (K): 2.103 -0.145 0.602 1.039 1.738 0.452 RESID 5 (L): 0.494 0.005 -1.029 0.325 0.325 -0.075 RESID 6 (K): 0.825 -0.069 -0.764 -0.357 1.054 0.036 RESID 7 (F): 0.614 -0.142 -0.162 0.064 0.539 -0.508 RESID 8 (E): -0.107 -0.074 0.765 0.504 0.968 -0.474 RESID 9 (I): -0.125 -0.404 -0.916 -0.093 -1.800 0.485 RESID 10 (I): 2.558 -0.332 -0.004 -1.947 -1.393 -0.459 RESID 11 (E): -1.103 -0.198 -0.484 0.315 1.470 -0.294 RESID 12 (E): 3.246 0.770 0.917 -2.388 0.110 -0.064 RESID 13 (L): 0.736 0.337 -0.884 2.020 -1.343 -0.447 RESID 14 (I): -2.689 0.069 0.721 0.943 2.824 0.063 RESID 15 (V): 3.222 -0.257 0.028 2.244 -0.796 0.369 RESID 16 (L): -1.749 -0.315 -1.233 0.942 -0.673 0.849 RESID 17 (S): -3.239 -0.062 0.065 -0.246 -0.985 -0.159 RESID 18 (E): -0.325 0.026 -0.843 0.095 2.009 -0.034 RESID 19 (N): 2.486 0.299 ----- -2.132 0.412 0.416 RESID 20 (A): -1.503 0.112 1.043 0.536 0.110 0.032 RESID 21 (K): -0.748 0.293 -0.251 0.176 1.049 0.025 RESID 22 (G): 0.852 ----- 0.448 0.077 ----- 0.461 RESID 23 (W): -0.072 -0.029 0.329 3.383 0.014 -0.033 RESID 24 (R): -6.148 0.559 -0.370 0.224 3.628 -0.326 RESID 25 (K): -2.828 0.232 -0.042 -0.901 -0.525 -0.062 RESID 26 (E): 1.918 0.103 0.650 0.202 -0.901 -0.093 RESID 27 (L): -2.967 0.907 -0.458 -0.055 -0.240 -0.172 RESID 28 (N): -0.520 0.170 1.085 -0.159 1.113 1.128 RESID 29 (R): -4.055 0.098 1.178 0.349 0.476 0.054 RESID 30 (V): 1.874 -0.848 0.544 2.106 1.701 0.384 RESID 31 (S): 4.938 -0.387 -1.085 -1.006 0.152 -0.177 RESID 32 (W): 4.430 0.578 0.092 -1.944 1.697 0.172 RESID 33 (N): 1.519 -0.135 -0.721 -0.029 0.914 0.979 RESID 34 (D): -1.583 -0.115 ----- 0.715 -0.550 1.060 RESID 35 (A): 0.895 -0.004 0.864 -1.172 -0.309 -0.215 RESID 36 (E): 0.133 -0.367 ----- 3.091 -2.116 0.188 RESID 37 (P): ----- -0.341 -0.141 0.701 -0.299 ----- RESID 38 (K): -1.602 0.365 2.384 -0.709 0.736 -0.437 RESID 39 (Y): 0.995 -0.073 1.153 3.050 -0.255 0.561 RESID 40 (D): 3.041 0.209 1.139 1.639 3.279 0.852 RESID 41 (I): 0.743 0.763 0.537 0.875 0.329 0.316 RESID 42 (R): -6.726 -0.066 ----- -0.104 -2.607 -0.416 RESID 43 (T): ----- 0.096 0.241 1.683 -1.034 ----- RESID 44 (W): -0.527 0.156 -1.238 0.355 2.452 0.337 RESID 45 (S): 0.471 -2.465 ----- -0.479 -1.070 -0.709 RESID 46 (P): ----- -0.371 ----- -0.672 -0.656 ----- RESID 47 (D): ----- -0.093 -0.063 0.286 -0.655 ----- RESID 48 (H): -3.867 -0.541 ----- 2.882 -3.125 0.052 RESID 49 (E): -0.598 0.053 0.134 0.047 0.164 -1.218 RESID 50 (K): 0.354 0.070 ----- -0.630 0.391 0.711 RESID 51 (M): ----- 0.296 ----- 1.238 -1.423 ----- RESID 52 (G): ----- ----- 1.177 -1.450 ----- ----- RESID 53 (K): -2.099 -0.342 0.660 0.366 -0.340 -0.038 RESID 54 (G): 1.428 ----- -1.989 1.867 ----- -0.137 RESID 55 (I): -2.462 0.359 -1.923 -3.651 2.884 0.356 RESID 56 (T): -8.802 0.670 0.743 -2.340 1.815 -0.458 RESID 57 (L): -6.611 0.270 0.259 -0.322 0.623 0.235 RESID 58 (S): 1.356 0.262 -1.053 -1.251 1.542 0.406 RESID 59 (E): -2.578 0.107 0.900 0.125 0.137 0.374 RESID 60 (E): 0.194 0.080 0.881 0.732 0.778 0.045 RESID 61 (E): 0.062 -0.054 -0.311 0.140 1.651 -0.324 RESID 62 (F): -0.617 -0.131 -0.866 0.362 1.334 0.285 RESID 63 (G): -2.243 ----- 0.677 -0.240 ----- -0.350 RESID 64 (V): 0.592 -0.088 -0.107 1.263 0.129 -0.081 RESID 65 (L): -1.441 -0.239 -1.073 0.032 -0.332 -0.609 RESID 66 (L): -2.300 -0.088 0.915 -0.019 0.641 -0.175 RESID 67 (K): -0.916 0.137 0.344 -0.567 0.502 0.002 RESID 68 (E): -2.077 0.335 ----- -1.020 0.184 0.289 RESID 69 (L): 0.140 0.153 ----- 0.094 -0.166 -0.361 RESID 70 (G): 0.097 ----- -1.370 -0.024 ----- -0.599 RESID 71 (N): -1.252 -0.124 -1.503 -0.788 0.197 0.017 RESID 72 (K): -0.344 0.155 ----- -0.856 0.690 0.140 RESID 73 (L): ----- -0.038 ----- 0.997 -0.318 ----- DATA CS_STAT_INFO N RMS: 2.614 ppm Count: 63 Average Difference: 0.548 +/- 2.576 ppm DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 77 Average Difference: -0.013 +/- 0.433 ppm DATA CS_STAT_INFO C RMS: 0.895 ppm Count: 58 Average Difference: -0.002 +/- 0.903 ppm DATA CS_STAT_INFO CA RMS: 1.300 ppm Count: 72 Average Difference: -0.136 +/- 1.302 ppm DATA CS_STAT_INFO CB RMS: 1.327 ppm Count: 67 Average Difference: -0.278 +/- 1.308 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 63 Average Difference: -0.042 +/- 0.450 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.074 4.074 4.511 -0.437 RESID 2 (A): CA 51.966 51.966 51.303 0.663 RESID 2 (A): CB 19.732 19.732 20.103 -0.371 RESID 3 (D): HA 4.632 4.632 4.514 0.118 RESID 3 (D): C 175.822 175.822 176.149 -0.327 RESID 3 (D): CA 54.440 54.440 55.389 -0.949 RESID 3 (D): CB 41.577 41.577 41.264 0.313 RESID 4 (K): N 121.655 121.655 120.200 1.455 RESID 4 (K): HA 4.379 4.379 4.534 -0.155 RESID 4 (K): C 176.011 176.011 175.403 0.608 RESID 4 (K): CA 56.213 56.213 55.248 0.966 RESID 4 (K): CB 33.407 33.407 31.682 1.725 RESID 4 (K): H 8.394 8.394 8.011 0.383 RESID 5 (L): N 125.369 125.369 124.980 0.389 RESID 5 (L): HA 4.351 4.351 4.355 -0.004 RESID 5 (L): C 175.682 175.682 176.731 -1.049 RESID 5 (L): CA 55.117 55.117 54.708 0.409 RESID 5 (L): CB 43.197 43.197 42.910 0.287 RESID 5 (L): H 8.136 8.136 8.255 -0.119 RESID 6 (K): N 126.844 126.844 125.993 0.851 RESID 6 (K): HA 4.451 4.451 4.444 0.007 RESID 6 (K): C 174.665 174.665 175.452 -0.787 RESID 6 (K): CA 55.974 55.974 56.498 -0.524 RESID 6 (K): CB 34.386 34.386 33.074 1.312 RESID 6 (K): H 8.615 8.615 8.587 0.028 RESID 7 (F): N 119.818 119.818 120.784 -0.966 RESID 7 (F): HA 5.343 5.343 5.476 -0.133 RESID 7 (F): C 173.569 173.569 173.845 -0.276 RESID 7 (F): CA 55.813 55.813 55.831 -0.018 RESID 7 (F): CB 42.975 42.975 42.843 0.132 RESID 7 (F): H 7.734 7.734 8.102 -0.368 RESID 8 (E): N 119.165 119.165 120.787 -1.622 RESID 8 (E): HA 4.158 4.158 4.458 -0.300 RESID 8 (E): C 175.026 175.026 174.956 0.070 RESID 8 (E): CA 55.221 55.221 54.531 0.690 RESID 8 (E): CB 33.699 33.699 33.314 0.385 RESID 8 (E): H 8.295 8.295 8.529 -0.234 RESID 9 (I): N 127.619 127.619 127.575 0.044 RESID 9 (I): HA 3.768 3.768 4.192 -0.424 RESID 9 (I): C 174.902 174.902 175.874 -0.972 RESID 9 (I): CA 62.505 62.505 61.848 0.657 RESID 9 (I): CB 36.094 36.094 37.386 -1.292 RESID 9 (I): H 9.157 9.157 8.659 0.498 RESID 10 (I): N 131.245 131.245 128.625 2.620 RESID 10 (I): HA 3.861 3.861 3.969 -0.108 RESID 10 (I): C 176.247 176.247 176.600 -0.353 RESID 10 (I): CA 60.554 60.554 62.474 -1.920 RESID 10 (I): CB 37.406 37.406 38.315 -0.909 RESID 10 (I): H 8.428 8.428 8.747 -0.319 RESID 11 (E): N 117.669 117.669 118.413 -0.744 RESID 11 (E): HA 4.315 4.315 4.484 -0.169 RESID 11 (E): C 174.155 174.155 174.209 -0.054 RESID 11 (E): CA 55.755 55.755 55.931 -0.176 RESID 11 (E): CB 34.386 34.386 32.242 2.144 RESID 11 (E): H 7.551 7.551 7.813 -0.262 RESID 12 (E): N 128.587 128.587 125.780 2.807 RESID 12 (E): HA 5.214 5.214 4.344 0.870 RESID 12 (E): C 176.877 176.877 176.251 0.626 RESID 12 (E): CA 54.801 54.801 57.499 -2.698 RESID 12 (E): CB 30.137 30.137 29.932 0.205 RESID 12 (E): H 8.762 8.762 8.704 0.058 RESID 13 (L): N 122.508 122.508 122.847 -0.339 RESID 13 (L): HA 4.872 4.872 4.486 0.386 RESID 13 (L): C 176.060 176.060 177.027 -0.967 RESID 13 (L): CA 57.372 57.372 55.482 1.890 RESID 13 (L): CB 42.284 42.284 43.379 -1.095 RESID 13 (L): H 8.058 8.058 8.350 -0.292 RESID 14 (I): N 115.422 115.422 118.229 -2.807 RESID 14 (I): HA 4.553 4.553 4.467 0.086 RESID 14 (I): C 174.893 174.893 174.183 0.710 RESID 14 (I): CA 60.586 60.586 59.556 1.030 RESID 14 (I): CB 44.329 44.329 41.063 3.266 RESID 14 (I): H 8.450 8.450 8.355 0.095 RESID 15 (V): N 129.108 129.108 126.133 2.975 RESID 15 (V): HA 4.196 4.196 4.401 -0.205 RESID 15 (V): C 175.180 175.180 175.139 0.041 RESID 15 (V): CA 63.288 63.288 61.173 2.115 RESID 15 (V): CB 32.117 32.117 32.885 -0.768 RESID 15 (V): H 8.867 8.867 8.518 0.349 RESID 16 (L): N 127.846 127.846 129.585 -1.739 RESID 16 (L): HA 4.317 4.317 4.661 -0.344 RESID 16 (L): C 176.070 176.070 177.277 -1.207 RESID 16 (L): CA 57.252 57.252 56.117 1.135 RESID 16 (L): CB 42.035 42.035 42.732 -0.697 RESID 16 (L): H 9.555 9.555 8.591 0.964 RESID 17 (S): N 107.073 107.073 110.309 -3.236 RESID 17 (S): HA 4.540 4.540 4.597 -0.057 RESID 17 (S): C 172.277 172.277 172.202 0.075 RESID 17 (S): CA 57.882 57.882 58.096 -0.214 RESID 17 (S): CB 64.046 64.046 65.011 -0.966 RESID 17 (S): H 7.699 7.699 7.851 -0.152 RESID 18 (E): N 119.235 119.235 119.446 -0.211 RESID 18 (E): HA 5.143 5.143 5.103 0.040 RESID 18 (E): C 175.469 175.469 176.335 -0.866 RESID 18 (E): CA 55.248 55.248 55.080 0.168 RESID 18 (E): CB 33.454 33.454 31.297 2.157 RESID 18 (E): H 8.437 8.437 8.468 -0.031 RESID 19 (N): N 123.988 123.988 121.111 2.877 RESID 19 (N): HA 5.097 5.097 4.795 0.302 RESID 19 (N): CA 50.916 50.916 53.060 -2.144 RESID 19 (N): CB 39.482 39.482 39.014 0.468 RESID 19 (N): H 8.779 8.779 8.347 0.432 RESID 20 (A): N 120.854 120.854 122.137 -1.283 RESID 20 (A): HA 4.239 4.239 4.142 0.097 RESID 20 (A): C 179.032 179.032 177.928 1.104 RESID 20 (A): CA 54.924 54.924 54.312 0.612 RESID 20 (A): CB 18.621 18.621 18.514 0.107 RESID 20 (A): H 8.616 8.616 8.554 0.062 RESID 21 (K): N 115.771 115.771 116.491 -0.720 RESID 21 (K): HA 4.497 4.497 4.264 0.233 RESID 21 (K): C 176.615 176.615 177.046 -0.431 RESID 21 (K): CA 55.503 55.503 55.094 0.409 RESID 21 (K): CB 32.742 32.742 31.674 1.068 RESID 21 (K): H 7.767 7.767 7.768 -0.001 RESID 22 (G): N 107.695 107.695 106.540 1.155 RESID 22 (G): C 174.843 174.843 174.391 0.452 RESID 22 (G): CA 45.297 45.297 45.204 0.093 RESID 22 (G): H 8.317 8.317 7.702 0.615 RESID 23 (W): N 121.316 121.316 121.282 0.034 RESID 23 (W): HA 4.815 4.815 4.763 0.052 RESID 23 (W): C 176.754 176.754 176.402 0.352 RESID 23 (W): CA 58.291 58.291 54.949 3.342 RESID 23 (W): CB 28.127 28.127 27.980 0.147 RESID 23 (W): H 7.983 7.983 8.002 -0.019 RESID 24 (R): N 120.789 120.789 126.906 -6.117 RESID 24 (R): HA 5.496 5.496 4.896 0.600 RESID 24 (R): C 175.831 175.831 176.031 -0.200 RESID 24 (R): CA 54.755 54.755 54.471 0.284 RESID 24 (R): CB 33.735 33.735 29.993 3.742 RESID 24 (R): H 9.046 9.046 9.272 -0.226 RESID 25 (K): N 126.507 126.507 129.254 -2.747 RESID 25 (K): HA 5.081 5.081 4.824 0.257 RESID 25 (K): C 175.648 175.648 175.649 -0.001 RESID 25 (K): CA 56.071 56.071 56.915 -0.844 RESID 25 (K): CB 32.214 32.214 32.791 -0.577 RESID 25 (K): H 8.526 8.526 8.529 -0.003 RESID 26 (E): N 126.009 126.009 124.184 1.825 RESID 26 (E): HA 5.275 5.275 5.113 0.162 RESID 26 (E): C 174.894 174.894 174.293 0.601 RESID 26 (E): CA 55.271 55.271 55.109 0.162 RESID 26 (E): CB 33.781 33.781 34.517 -0.736 RESID 26 (E): H 9.125 9.125 9.193 -0.068 RESID 27 (L): N 121.930 121.930 125.705 -3.775 RESID 27 (L): HA 5.788 5.788 4.829 0.959 RESID 27 (L): C 173.941 173.941 174.430 -0.489 RESID 27 (L): CA 53.859 53.859 53.819 0.040 RESID 27 (L): CB 44.020 44.020 43.823 0.197 RESID 27 (L): H 8.938 8.938 9.069 -0.131 RESID 28 (N): N 124.630 124.630 125.303 -0.673 RESID 28 (N): HA 5.411 5.411 5.223 0.188 RESID 28 (N): C 174.366 174.366 173.341 1.025 RESID 28 (N): CA 52.063 52.063 52.221 -0.159 RESID 28 (N): CB 44.430 44.430 43.220 1.210 RESID 28 (N): H 9.345 9.345 8.197 1.148 RESID 29 (R): N 118.443 118.443 122.493 -4.050 RESID 29 (R): HA 5.058 5.058 4.927 0.131 RESID 29 (R): C 175.779 175.779 174.562 1.217 RESID 29 (R): CA 56.091 56.091 55.795 0.296 RESID 29 (R): CB 31.710 31.710 31.217 0.493 RESID 29 (R): H 9.109 9.109 9.047 0.062 RESID 30 (V): N 124.605 124.605 122.624 1.981 RESID 30 (V): HA 4.535 4.535 5.414 -0.879 RESID 30 (V): C 174.775 174.775 174.357 0.418 RESID 30 (V): CA 60.921 60.921 58.584 2.337 RESID 30 (V): CB 37.790 37.790 35.914 1.876 RESID 30 (V): H 9.054 9.054 8.522 0.532 RESID 31 (S): N 120.794 120.794 115.570 5.224 RESID 31 (S): HA 4.652 4.652 5.065 -0.413 RESID 31 (S): C 174.214 174.214 175.419 -1.205 RESID 31 (S): CA 56.279 56.279 57.131 -0.852 RESID 31 (S): CB 64.128 64.128 64.021 0.107 RESID 31 (S): H 8.667 8.667 8.790 -0.123 RESID 32 (W): N 132.303 132.303 127.807 4.496 RESID 32 (W): HA 5.105 5.105 4.536 0.569 RESID 32 (W): C 177.276 177.276 177.197 0.079 RESID 32 (W): CA 56.198 56.198 57.841 -1.643 RESID 32 (W): CB 29.968 29.968 27.953 2.015 RESID 32 (W): H 9.282 9.282 9.133 0.149 RESID 33 (N): N 124.979 124.979 123.493 1.486 RESID 33 (N): HA 4.257 4.257 4.368 -0.111 RESID 33 (N): C 174.030 174.030 174.743 -0.713 RESID 33 (N): CA 54.709 54.709 54.770 -0.061 RESID 33 (N): CB 37.921 37.921 36.999 0.922 RESID 33 (N): H 9.813 9.813 8.848 0.965 RESID 34 (D): N 111.880 111.880 113.298 -1.418 RESID 34 (D): HA 4.126 4.126 4.242 -0.116 RESID 34 (D): CA 56.130 56.130 55.421 0.709 RESID 34 (D): CB 39.760 39.760 40.365 -0.605 RESID 34 (D): H 9.251 9.251 8.216 1.035 RESID 35 (A): N 121.811 121.811 121.374 0.437 RESID 35 (A): HA 4.477 4.477 4.491 -0.014 RESID 35 (A): C 177.778 177.778 177.080 0.698 RESID 35 (A): CA 51.528 51.528 52.648 -1.120 RESID 35 (A): CB 20.445 20.445 20.404 0.041 RESID 35 (A): H 7.625 7.625 7.743 -0.118 RESID 36 (E): N 121.068 121.068 121.586 -0.518 RESID 36 (E): HA 4.390 4.390 4.737 -0.347 RESID 36 (E): CA 55.276 55.276 52.178 3.098 RESID 36 (E): CB 28.575 28.575 31.040 -2.465 RESID 36 (E): H 8.658 8.658 8.324 0.334 RESID 37 (P): HA 4.289 4.289 4.706 -0.417 RESID 37 (P): C 175.799 175.799 175.827 -0.028 RESID 37 (P): CA 63.105 63.105 62.382 0.723 RESID 37 (P): CB 32.076 32.076 32.182 -0.106 RESID 38 (K): N 120.881 120.881 123.290 -2.409 RESID 38 (K): HA 4.700 4.700 4.323 0.377 RESID 38 (K): C 176.906 176.906 174.502 2.404 RESID 38 (K): CA 54.399 54.399 54.678 -0.279 RESID 38 (K): CB 37.217 37.217 36.573 0.644 RESID 38 (K): H 8.316 8.316 8.779 -0.463 RESID 39 (Y): N 119.792 119.792 118.299 1.493 RESID 39 (Y): HA 4.636 4.636 4.717 -0.081 RESID 39 (Y): C 175.834 175.834 174.697 1.137 RESID 39 (Y): CA 60.228 60.228 57.055 3.173 RESID 39 (Y): CB 38.683 38.683 39.158 -0.475 RESID 39 (Y): H 8.508 8.508 7.845 0.663 RESID 40 (D): N 126.502 126.502 123.219 3.283 RESID 40 (D): HA 5.597 5.597 5.384 0.213 RESID 40 (D): C 175.283 175.283 174.162 1.121 RESID 40 (D): CA 55.053 55.053 53.524 1.529 RESID 40 (D): CB 48.656 48.656 45.424 3.232 RESID 40 (D): H 9.219 9.219 8.421 0.798 RESID 41 (I): N 125.910 125.910 125.106 0.804 RESID 41 (I): HA 5.722 5.722 4.948 0.774 RESID 41 (I): C 174.167 174.167 173.644 0.523 RESID 41 (I): CA 60.734 60.734 59.880 0.854 RESID 41 (I): CB 40.198 40.198 39.935 0.263 RESID 41 (I): H 8.972 8.972 8.612 0.360 RESID 42 (R): N 120.300 120.300 127.036 -6.736 RESID 42 (R): HA 4.716 4.716 4.808 -0.092 RESID 42 (R): CA 54.826 54.826 54.962 -0.137 RESID 42 (R): CB 32.665 32.665 35.359 -2.695 RESID 42 (R): H 8.320 8.320 8.720 -0.400 RESID 43 (T): HA 5.585 5.585 5.544 0.041 RESID 43 (T): C 173.294 173.294 173.223 0.071 RESID 43 (T): CA 60.847 60.847 59.247 1.600 RESID 43 (T): CB 69.961 69.961 70.889 -0.928 RESID 44 (W): N 122.747 122.747 124.039 -1.292 RESID 44 (W): HA 4.945 4.945 4.835 0.110 RESID 44 (W): C 175.056 175.056 176.218 -1.162 RESID 44 (W): CA 56.107 56.107 55.310 0.797 RESID 44 (W): CB 34.506 34.506 31.887 2.619 RESID 44 (W): H 9.180 9.180 8.777 0.403 RESID 45 (S): N 117.385 117.385 116.984 0.401 RESID 45 (S): HA 2.300 2.300 4.700 -2.400 RESID 45 (S): CA 56.481 56.481 58.245 -1.764 RESID 45 (S): CB 60.743 60.743 62.325 -1.582 RESID 45 (S): H 7.879 7.879 8.360 -0.481 RESID 46 (P): HA 4.104 4.104 4.466 -0.362 RESID 46 (P): CA 64.990 64.990 65.568 -0.578 RESID 46 (P): CB 31.272 31.272 31.878 -0.606 RESID 47 (D): HA 4.520 4.520 4.604 -0.084 RESID 47 (D): C 175.629 175.629 175.696 -0.067 RESID 47 (D): CA 53.453 53.453 53.162 0.291 RESID 47 (D): CB 40.239 40.239 40.977 -0.738 RESID 48 (H): N 111.320 111.320 115.174 -3.854 RESID 48 (H): HA 3.916 3.916 4.481 -0.565 RESID 48 (H): CA 60.347 60.347 57.707 2.640 RESID 48 (H): CB 25.499 25.499 28.434 -2.935 RESID 48 (H): H 8.269 8.269 8.139 0.130 RESID 49 (E): N 114.659 114.659 114.394 0.265 RESID 49 (E): HA 4.447 4.447 4.391 0.056 RESID 49 (E): C 176.394 176.394 176.583 -0.189 RESID 49 (E): CA 57.940 57.940 57.770 0.169 RESID 49 (E): CB 30.641 30.641 30.604 0.037 RESID 49 (E): H 7.381 7.381 8.696 -1.315 RESID 50 (K): N 118.126 118.126 118.473 -0.347 RESID 50 (K): HA 4.665 4.665 4.648 0.017 RESID 50 (K): CA 54.431 54.431 54.673 -0.242 RESID 50 (K): CB 36.543 36.543 36.399 0.144 RESID 50 (K): H 8.067 8.067 7.772 0.295 RESID 51 (M): HA 4.936 4.936 4.567 0.369 RESID 51 (M): CA 54.048 54.048 53.088 0.960 RESID 51 (M): CB 33.768 33.768 34.979 -1.211 RESID 52 (G): C 173.534 173.534 172.454 1.080 RESID 52 (G): CA 43.060 43.060 44.484 -1.424 RESID 53 (K): N 118.012 118.012 119.785 -1.773 RESID 53 (K): HA 4.155 4.155 4.473 -0.318 RESID 53 (K): C 176.818 176.818 176.112 0.706 RESID 53 (K): CA 56.478 56.478 56.069 0.409 RESID 53 (K): CB 33.117 33.117 33.356 -0.239 RESID 53 (K): H 8.132 8.132 8.172 -0.040 RESID 54 (G): N 109.836 109.836 108.545 1.291 RESID 54 (G): C 170.848 170.848 172.775 -1.927 RESID 54 (G): CA 46.701 46.701 44.793 1.908 RESID 54 (G): H 8.079 8.079 8.190 -0.111 RESID 55 (I): N 119.382 119.382 121.836 -2.454 RESID 55 (I): HA 4.956 4.956 4.617 0.339 RESID 55 (I): C 171.737 171.737 173.720 -1.983 RESID 55 (I): CA 57.059 57.059 60.466 -3.407 RESID 55 (I): CB 44.241 44.241 41.417 2.824 RESID 55 (I): H 8.661 8.661 8.295 0.366 RESID 56 (T): N 113.795 113.795 122.422 -8.627 RESID 56 (T): HA 5.607 5.607 4.932 0.675 RESID 56 (T): C 174.417 174.417 173.635 0.782 RESID 56 (T): CA 59.098 59.098 61.474 -2.376 RESID 56 (T): CB 72.153 72.153 70.293 1.860 RESID 56 (T): H 7.916 7.916 8.386 -0.470 RESID 57 (L): N 121.044 121.044 127.857 -6.813 RESID 57 (L): HA 5.311 5.311 5.054 0.257 RESID 57 (L): C 176.150 176.150 175.876 0.274 RESID 57 (L): CA 53.264 53.264 53.591 -0.327 RESID 57 (L): CB 45.901 45.901 45.234 0.667 RESID 57 (L): H 9.421 9.421 9.227 0.194 RESID 58 (S): N 119.548 119.548 118.347 1.201 RESID 58 (S): HA 4.734 4.734 4.508 0.226 RESID 58 (S): C 174.786 174.786 175.861 -1.075 RESID 58 (S): CA 56.948 56.948 58.078 -1.130 RESID 58 (S): CB 65.726 65.726 64.219 1.506 RESID 58 (S): H 9.771 9.771 9.448 0.323 RESID 59 (E): N 120.827 120.827 122.924 -2.097 RESID 59 (E): HA 4.319 4.319 4.185 0.134 RESID 59 (E): C 179.806 179.806 178.922 0.884 RESID 59 (E): CA 60.913 60.913 60.664 0.249 RESID 59 (E): CB 29.538 29.538 29.353 0.185 RESID 59 (E): H 9.394 9.394 9.008 0.386 RESID 60 (E): N 119.587 119.587 119.538 0.049 RESID 60 (E): HA 4.188 4.188 4.111 0.077 RESID 60 (E): C 179.686 179.686 178.796 0.890 RESID 60 (E): CA 60.279 60.279 59.531 0.748 RESID 60 (E): CB 29.559 29.559 28.763 0.796 RESID 60 (E): H 8.905 8.905 8.861 0.044 RESID 61 (E): N 120.145 120.145 120.069 0.076 RESID 61 (E): HA 4.037 4.037 4.089 -0.052 RESID 61 (E): C 178.530 178.530 178.845 -0.315 RESID 61 (E): CA 59.118 59.118 58.981 0.137 RESID 61 (E): CB 30.976 30.976 29.307 1.669 RESID 61 (E): H 8.013 8.013 8.389 -0.376 RESID 62 (F): N 119.925 119.925 120.497 -0.572 RESID 62 (F): HA 3.927 3.927 4.052 -0.125 RESID 62 (F): C 176.783 176.783 177.624 -0.841 RESID 62 (F): CA 61.827 61.827 61.471 0.356 RESID 62 (F): CB 40.216 40.216 38.857 1.359 RESID 62 (F): H 9.192 9.192 8.806 0.386 RESID 63 (G): N 104.854 104.854 107.210 -2.356 RESID 63 (G): C 176.854 176.854 176.073 0.781 RESID 63 (G): CA 47.178 47.178 47.424 -0.246 RESID 63 (G): H 8.316 8.316 8.518 -0.202 RESID 64 (V): N 123.719 123.719 122.994 0.725 RESID 64 (V): HA 3.663 3.663 3.740 -0.077 RESID 64 (V): C 177.644 177.644 177.762 -0.118 RESID 64 (V): CA 67.090 67.090 65.842 1.248 RESID 64 (V): CB 31.367 31.367 31.153 0.214 RESID 64 (V): H 7.759 7.759 7.953 -0.194 RESID 65 (L): N 120.099 120.099 121.445 -1.346 RESID 65 (L): HA 3.672 3.672 3.923 -0.251 RESID 65 (L): C 177.636 177.636 178.660 -1.024 RESID 65 (L): CA 58.552 58.552 58.505 0.047 RESID 65 (L): CB 41.358 41.358 41.722 -0.364 RESID 65 (L): H 7.660 7.660 8.183 -0.523 RESID 66 (L): N 115.733 115.733 118.191 -2.458 RESID 66 (L): HA 3.556 3.556 3.635 -0.079 RESID 66 (L): C 179.729 179.729 178.837 0.892 RESID 66 (L): CA 58.069 58.069 58.073 -0.004 RESID 66 (L): CB 41.625 41.625 40.970 0.655 RESID 66 (L): H 8.083 8.083 8.163 -0.080 RESID 67 (K): N 119.120 119.120 119.967 -0.847 RESID 67 (K): HA 3.965 3.965 3.812 0.153 RESID 67 (K): C 179.379 179.379 179.031 0.348 RESID 67 (K): CA 59.227 59.227 59.838 -0.611 RESID 67 (K): CB 32.737 32.737 32.240 0.497 RESID 67 (K): H 7.861 7.861 8.112 -0.251 RESID 68 (E): N 116.924 116.924 118.767 -1.843 RESID 68 (E): HA 4.409 4.409 4.089 0.320 RESID 68 (E): CA 57.712 57.712 58.545 -0.833 RESID 68 (E): CB 29.586 29.586 29.497 0.089 RESID 68 (E): H 8.319 8.319 7.948 0.371 RESID 69 (L): N 120.032 120.032 120.020 0.012 RESID 69 (L): HA 4.107 4.107 3.944 0.163 RESID 69 (L): CA 57.563 57.563 57.505 0.058 RESID 69 (L): CB 41.373 41.373 41.551 -0.178 RESID 69 (L): H 8.233 8.233 8.546 -0.313 RESID 70 (G): N 105.472 105.472 105.612 -0.140 RESID 70 (G): C 174.986 174.986 175.617 -0.631 RESID 70 (G): CA 46.704 46.704 46.839 -0.135 RESID 70 (G): H 7.960 7.960 8.563 -0.603 RESID 71 (N): N 118.596 118.596 118.854 -0.258 RESID 71 (N): HA 4.681 4.681 4.776 -0.095 RESID 71 (N): C 176.412 176.412 177.304 -0.892 RESID 71 (N): CA 54.407 54.407 54.871 -0.464 RESID 71 (N): CB 38.729 38.729 38.639 0.090 RESID 71 (N): H 7.857 7.857 7.690 0.167 RESID 72 (K): N 119.973 119.973 118.486 1.487 RESID 72 (K): HA 4.282 4.282 4.174 0.108 RESID 72 (K): CA 57.338 57.338 57.631 -0.293 RESID 72 (K): CB 32.755 32.755 32.278 0.477 RESID 72 (K): H 8.100 8.100 7.906 0.194 RESID 73 (L): HA 4.281 4.281 4.198 0.083 RESID 73 (L): CA 55.774 55.774 55.424 0.350 RESID 73 (L): CB 41.983 41.983 42.431 -0.448 N HA C CA CB H RESID 3 (D): ----- 0.118 -0.327 -0.949 0.313 ----- RESID 4 (K): 1.455 -0.155 0.608 0.966 1.725 0.383 RESID 5 (L): 0.389 -0.004 -1.049 0.409 0.287 -0.119 RESID 6 (K): 0.851 0.007 -0.787 -0.524 1.312 0.028 RESID 7 (F): -0.966 -0.133 -0.276 -0.018 0.132 -0.368 RESID 8 (E): -1.622 -0.300 0.070 0.690 0.385 -0.234 RESID 9 (I): 0.044 -0.424 -0.972 0.657 -1.292 0.498 RESID 10 (I): 2.620 -0.108 -0.353 -1.920 -0.909 -0.319 RESID 11 (E): -0.744 -0.169 -0.054 -0.176 2.144 -0.262 RESID 12 (E): 2.807 0.870 0.626 -2.698 0.205 0.058 RESID 13 (L): -0.339 0.386 -0.967 1.890 -1.095 -0.292 RESID 14 (I): -2.807 0.086 0.710 1.030 3.266 0.095 RESID 15 (V): 2.975 -0.205 0.041 2.115 -0.768 0.349 RESID 16 (L): -1.739 -0.344 -1.207 1.135 -0.697 0.964 RESID 17 (S): -3.236 -0.057 0.075 -0.214 -0.966 -0.152 RESID 18 (E): -0.211 0.040 -0.866 0.168 2.157 -0.031 RESID 19 (N): 2.877 0.302 ----- -2.144 0.468 0.432 RESID 20 (A): -1.283 0.097 1.104 0.612 0.107 0.062 RESID 21 (K): -0.720 0.233 -0.431 0.409 1.068 -0.001 RESID 22 (G): 1.155 ----- 0.452 0.093 ----- 0.615 RESID 23 (W): 0.034 0.052 0.352 3.342 0.147 -0.019 RESID 24 (R): -6.117 0.600 -0.200 0.284 3.742 -0.226 RESID 25 (K): -2.747 0.257 -0.001 -0.844 -0.577 -0.003 RESID 26 (E): 1.825 0.162 0.601 0.162 -0.736 -0.068 RESID 27 (L): -3.775 0.959 -0.489 0.040 0.197 -0.131 RESID 28 (N): -0.673 0.188 1.025 -0.159 1.210 1.148 RESID 29 (R): -4.050 0.131 1.217 0.296 0.493 0.062 RESID 30 (V): 1.981 -0.879 0.418 2.337 1.876 0.532 RESID 31 (S): 5.224 -0.413 -1.205 -0.852 0.107 -0.123 RESID 32 (W): 4.496 0.569 0.079 -1.643 2.015 0.149 RESID 33 (N): 1.486 -0.111 -0.713 -0.061 0.922 0.965 RESID 34 (D): -1.418 -0.116 ----- 0.709 -0.605 1.035 RESID 35 (A): 0.437 -0.014 0.698 -1.120 0.041 -0.118 RESID 36 (E): -0.518 -0.347 ----- 3.098 -2.465 0.334 RESID 37 (P): ----- -0.417 -0.028 0.723 -0.106 ----- RESID 38 (K): -2.409 0.377 2.404 -0.279 0.644 -0.463 RESID 39 (Y): 1.493 -0.081 1.137 3.173 -0.475 0.663 RESID 40 (D): 3.283 0.213 1.121 1.529 3.232 0.798 RESID 41 (I): 0.804 0.774 0.523 0.854 0.263 0.360 RESID 42 (R): -6.736 -0.092 ----- -0.137 -2.695 -0.400 RESID 43 (T): ----- 0.041 0.071 1.600 -0.928 ----- RESID 44 (W): -1.292 0.110 -1.162 0.797 2.619 0.403 RESID 45 (S): 0.401 -2.400 ----- -1.764 -1.582 -0.481 RESID 46 (P): ----- -0.362 ----- -0.578 -0.606 ----- RESID 47 (D): ----- -0.084 -0.067 0.291 -0.738 ----- RESID 48 (H): -3.854 -0.565 ----- 2.640 -2.935 0.130 RESID 49 (E): 0.265 0.056 -0.189 0.169 0.037 -1.315 RESID 50 (K): -0.347 0.017 ----- -0.242 0.144 0.295 RESID 51 (M): ----- 0.369 ----- 0.960 -1.211 ----- RESID 52 (G): ----- ----- 1.080 -1.424 ----- ----- RESID 53 (K): -1.773 -0.318 0.706 0.409 -0.239 -0.040 RESID 54 (G): 1.291 ----- -1.927 1.908 ----- -0.111 RESID 55 (I): -2.454 0.339 -1.983 -3.407 2.824 0.366 RESID 56 (T): -8.627 0.675 0.782 -2.376 1.860 -0.470 RESID 57 (L): -6.813 0.257 0.274 -0.327 0.667 0.194 RESID 58 (S): 1.201 0.226 -1.075 -1.130 1.506 0.323 RESID 59 (E): -2.097 0.134 0.884 0.249 0.185 0.386 RESID 60 (E): 0.049 0.077 0.890 0.748 0.796 0.044 RESID 61 (E): 0.076 -0.052 -0.315 0.137 1.669 -0.376 RESID 62 (F): -0.572 -0.125 -0.841 0.356 1.359 0.386 RESID 63 (G): -2.356 ----- 0.781 -0.246 ----- -0.202 RESID 64 (V): 0.725 -0.077 -0.118 1.248 0.214 -0.194 RESID 65 (L): -1.346 -0.251 -1.024 0.047 -0.364 -0.523 RESID 66 (L): -2.458 -0.079 0.892 -0.004 0.655 -0.080 RESID 67 (K): -0.847 0.153 0.348 -0.611 0.497 -0.251 RESID 68 (E): -1.843 0.320 ----- -0.833 0.089 0.371 RESID 69 (L): 0.012 0.163 ----- 0.058 -0.178 -0.313 RESID 70 (G): -0.140 ----- -0.631 -0.135 ----- -0.603 RESID 71 (N): -0.258 -0.095 -0.892 -0.464 0.090 0.167 RESID 72 (K): 1.487 0.108 ----- -0.293 0.477 0.194 RESID 73 (L): ----- 0.083 ----- 0.350 -0.448 ----- DATA CS_STAT_INFO N RMS: 2.641 ppm Count: 63 Average Difference: 0.594 +/- 2.594 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 77 Average Difference: -0.019 +/- 0.434 ppm DATA CS_STAT_INFO C RMS: 0.853 ppm Count: 58 Average Difference: 0.003 +/- 0.861 ppm DATA CS_STAT_INFO CA RMS: 1.288 ppm Count: 72 Average Difference: -0.164 +/- 1.286 ppm DATA CS_STAT_INFO CB RMS: 1.362 ppm Count: 67 Average Difference: -0.316 +/- 1.335 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 63 Average Difference: -0.071 +/- 0.438 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.074 4.074 4.565 -0.491 RESID 2 (A): CA 51.966 51.966 51.437 0.529 RESID 2 (A): CB 19.732 19.732 19.910 -0.178 RESID 3 (D): HA 4.632 4.632 4.546 0.086 RESID 3 (D): C 175.822 175.822 176.257 -0.435 RESID 3 (D): CA 54.440 54.440 55.390 -0.950 RESID 3 (D): CB 41.577 41.577 41.285 0.292 RESID 4 (K): N 121.655 121.655 120.305 1.350 RESID 4 (K): HA 4.379 4.379 4.533 -0.154 RESID 4 (K): C 176.011 176.011 175.583 0.428 RESID 4 (K): CA 56.213 56.213 54.999 1.214 RESID 4 (K): CB 33.407 33.407 31.528 1.879 RESID 4 (K): H 8.394 8.394 8.022 0.372 RESID 5 (L): N 125.369 125.369 124.762 0.607 RESID 5 (L): HA 4.351 4.351 4.300 0.051 RESID 5 (L): C 175.682 175.682 176.756 -1.074 RESID 5 (L): CA 55.117 55.117 54.829 0.288 RESID 5 (L): CB 43.197 43.197 42.790 0.407 RESID 5 (L): H 8.136 8.136 8.174 -0.038 RESID 6 (K): N 126.844 126.844 126.338 0.506 RESID 6 (K): HA 4.451 4.451 4.430 0.021 RESID 6 (K): C 174.665 174.665 175.393 -0.728 RESID 6 (K): CA 55.974 55.974 56.498 -0.524 RESID 6 (K): CB 34.386 34.386 33.285 1.101 RESID 6 (K): H 8.615 8.615 8.557 0.058 RESID 7 (F): N 119.818 119.818 118.485 1.333 RESID 7 (F): HA 5.343 5.343 5.495 -0.152 RESID 7 (F): C 173.569 173.569 173.626 -0.057 RESID 7 (F): CA 55.813 55.813 55.807 0.006 RESID 7 (F): CB 42.975 42.975 42.457 0.518 RESID 7 (F): H 7.734 7.734 8.099 -0.365 RESID 8 (E): N 119.165 119.165 119.100 0.065 RESID 8 (E): HA 4.158 4.158 4.277 -0.119 RESID 8 (E): C 175.026 175.026 174.225 0.801 RESID 8 (E): CA 55.221 55.221 54.502 0.719 RESID 8 (E): CB 33.699 33.699 33.159 0.540 RESID 8 (E): H 8.295 8.295 8.716 -0.421 RESID 9 (I): N 127.619 127.619 127.329 0.290 RESID 9 (I): HA 3.768 3.768 4.236 -0.468 RESID 9 (I): C 174.902 174.902 175.756 -0.854 RESID 9 (I): CA 62.505 62.505 62.286 0.219 RESID 9 (I): CB 36.094 36.094 37.889 -1.795 RESID 9 (I): H 9.157 9.157 8.695 0.462 RESID 10 (I): N 131.245 131.245 128.728 2.517 RESID 10 (I): HA 3.861 3.861 4.122 -0.261 RESID 10 (I): C 176.247 176.247 176.296 -0.049 RESID 10 (I): CA 60.554 60.554 62.085 -1.531 RESID 10 (I): CB 37.406 37.406 38.503 -1.097 RESID 10 (I): H 8.428 8.428 8.853 -0.425 RESID 11 (E): N 117.669 117.669 118.526 -0.857 RESID 11 (E): HA 4.315 4.315 4.488 -0.173 RESID 11 (E): C 174.155 174.155 174.567 -0.412 RESID 11 (E): CA 55.755 55.755 55.658 0.097 RESID 11 (E): CB 34.386 34.386 32.898 1.488 RESID 11 (E): H 7.551 7.551 7.998 -0.447 RESID 12 (E): N 128.587 128.587 125.480 3.107 RESID 12 (E): HA 5.214 5.214 4.449 0.765 RESID 12 (E): C 176.877 176.877 175.485 1.392 RESID 12 (E): CA 54.801 54.801 57.448 -2.647 RESID 12 (E): CB 30.137 30.137 30.128 0.009 RESID 12 (E): H 8.762 8.762 8.928 -0.166 RESID 13 (L): N 122.508 122.508 124.378 -1.870 RESID 13 (L): HA 4.872 4.872 4.723 0.149 RESID 13 (L): C 176.060 176.060 177.088 -1.028 RESID 13 (L): CA 57.372 57.372 55.723 1.649 RESID 13 (L): CB 42.284 42.284 43.368 -1.084 RESID 13 (L): H 8.058 8.058 8.814 -0.756 RESID 14 (I): N 115.422 115.422 118.128 -2.706 RESID 14 (I): HA 4.553 4.553 4.456 0.097 RESID 14 (I): C 174.893 174.893 174.124 0.769 RESID 14 (I): CA 60.586 60.586 59.339 1.247 RESID 14 (I): CB 44.329 44.329 40.947 3.382 RESID 14 (I): H 8.450 8.450 8.345 0.105 RESID 15 (V): N 129.108 129.108 125.474 3.634 RESID 15 (V): HA 4.196 4.196 4.314 -0.118 RESID 15 (V): C 175.180 175.180 174.881 0.299 RESID 15 (V): CA 63.288 63.288 61.422 1.866 RESID 15 (V): CB 32.117 32.117 33.148 -1.031 RESID 15 (V): H 8.867 8.867 8.463 0.404 RESID 16 (L): N 127.846 127.846 129.496 -1.650 RESID 16 (L): HA 4.317 4.317 4.647 -0.330 RESID 16 (L): C 176.070 176.070 177.225 -1.155 RESID 16 (L): CA 57.252 57.252 56.322 0.930 RESID 16 (L): CB 42.035 42.035 42.665 -0.630 RESID 16 (L): H 9.555 9.555 9.021 0.534 RESID 17 (S): N 107.073 107.073 110.114 -3.041 RESID 17 (S): HA 4.540 4.540 4.594 -0.054 RESID 17 (S): C 172.277 172.277 172.252 0.025 RESID 17 (S): CA 57.882 57.882 58.075 -0.193 RESID 17 (S): CB 64.046 64.046 65.110 -1.064 RESID 17 (S): H 7.699 7.699 7.694 0.005 RESID 18 (E): N 119.235 119.235 119.548 -0.313 RESID 18 (E): HA 5.143 5.143 5.280 -0.137 RESID 18 (E): C 175.469 175.469 176.400 -0.931 RESID 18 (E): CA 55.248 55.248 54.808 0.440 RESID 18 (E): CB 33.454 33.454 31.475 1.979 RESID 18 (E): H 8.437 8.437 8.503 -0.066 RESID 19 (N): N 123.988 123.988 119.962 4.026 RESID 19 (N): HA 5.097 5.097 4.921 0.176 RESID 19 (N): CA 50.916 50.916 52.499 -1.583 RESID 19 (N): CB 39.482 39.482 39.667 -0.185 RESID 19 (N): H 8.779 8.779 8.304 0.475 RESID 20 (A): N 120.854 120.854 123.370 -2.516 RESID 20 (A): HA 4.239 4.239 4.175 0.064 RESID 20 (A): C 179.032 179.032 177.852 1.180 RESID 20 (A): CA 54.924 54.924 54.232 0.692 RESID 20 (A): CB 18.621 18.621 18.180 0.441 RESID 20 (A): H 8.616 8.616 8.502 0.114 RESID 21 (K): N 115.771 115.771 116.597 -0.826 RESID 21 (K): HA 4.497 4.497 4.251 0.246 RESID 21 (K): C 176.615 176.615 176.642 -0.027 RESID 21 (K): CA 55.503 55.503 55.641 -0.138 RESID 21 (K): CB 32.742 32.742 32.132 0.610 RESID 21 (K): H 7.767 7.767 7.780 -0.013 RESID 22 (G): N 107.695 107.695 106.504 1.191 RESID 22 (G): C 174.843 174.843 173.906 0.937 RESID 22 (G): CA 45.297 45.297 45.175 0.122 RESID 22 (G): H 8.317 8.317 7.853 0.464 RESID 23 (W): N 121.316 121.316 121.074 0.242 RESID 23 (W): HA 4.815 4.815 4.783 0.032 RESID 23 (W): C 176.754 176.754 176.393 0.361 RESID 23 (W): CA 58.291 58.291 55.209 3.082 RESID 23 (W): CB 28.127 28.127 27.747 0.380 RESID 23 (W): H 7.983 7.983 8.026 -0.043 RESID 24 (R): N 120.789 120.789 127.021 -6.232 RESID 24 (R): HA 5.496 5.496 4.693 0.803 RESID 24 (R): C 175.831 175.831 175.842 -0.011 RESID 24 (R): CA 54.755 54.755 54.690 0.065 RESID 24 (R): CB 33.735 33.735 29.738 3.997 RESID 24 (R): H 9.046 9.046 9.311 -0.265 RESID 25 (K): N 126.507 126.507 128.988 -2.481 RESID 25 (K): HA 5.081 5.081 4.573 0.508 RESID 25 (K): C 175.648 175.648 175.573 0.075 RESID 25 (K): CA 56.071 56.071 56.942 -0.871 RESID 25 (K): CB 32.214 32.214 32.398 -0.184 RESID 25 (K): H 8.526 8.526 8.918 -0.392 RESID 26 (E): N 126.009 126.009 123.630 2.379 RESID 26 (E): HA 5.275 5.275 4.990 0.285 RESID 26 (E): C 174.894 174.894 173.794 1.100 RESID 26 (E): CA 55.271 55.271 54.942 0.329 RESID 26 (E): CB 33.781 33.781 34.737 -0.956 RESID 26 (E): H 9.125 9.125 8.807 0.318 RESID 27 (L): N 121.930 121.930 123.848 -1.918 RESID 27 (L): HA 5.788 5.788 4.778 1.010 RESID 27 (L): C 173.941 173.941 174.230 -0.289 RESID 27 (L): CA 53.859 53.859 53.860 -0.001 RESID 27 (L): CB 44.020 44.020 44.270 -0.250 RESID 27 (L): H 8.938 8.938 8.987 -0.049 RESID 28 (N): N 124.630 124.630 124.911 -0.281 RESID 28 (N): HA 5.411 5.411 5.201 0.210 RESID 28 (N): C 174.366 174.366 173.060 1.306 RESID 28 (N): CA 52.063 52.063 52.229 -0.166 RESID 28 (N): CB 44.430 44.430 43.386 1.044 RESID 28 (N): H 9.345 9.345 8.223 1.122 RESID 29 (R): N 118.443 118.443 121.682 -3.239 RESID 29 (R): HA 5.058 5.058 4.927 0.131 RESID 29 (R): C 175.779 175.779 174.497 1.282 RESID 29 (R): CA 56.091 56.091 55.464 0.627 RESID 29 (R): CB 31.710 31.710 31.348 0.362 RESID 29 (R): H 9.109 9.109 9.049 0.060 RESID 30 (V): N 124.605 124.605 122.395 2.210 RESID 30 (V): HA 4.535 4.535 5.387 -0.852 RESID 30 (V): C 174.775 174.775 174.215 0.560 RESID 30 (V): CA 60.921 60.921 59.294 1.627 RESID 30 (V): CB 37.790 37.790 36.310 1.480 RESID 30 (V): H 9.054 9.054 8.583 0.471 RESID 31 (S): N 120.794 120.794 114.881 5.913 RESID 31 (S): HA 4.652 4.652 5.258 -0.606 RESID 31 (S): C 174.214 174.214 175.406 -1.192 RESID 31 (S): CA 56.279 56.279 56.935 -0.656 RESID 31 (S): CB 64.128 64.128 64.230 -0.102 RESID 31 (S): H 8.667 8.667 8.888 -0.221 RESID 32 (W): N 132.303 132.303 127.873 4.430 RESID 32 (W): HA 5.105 5.105 4.548 0.557 RESID 32 (W): C 177.276 177.276 177.206 0.070 RESID 32 (W): CA 56.198 56.198 57.724 -1.526 RESID 32 (W): CB 29.968 29.968 28.044 1.924 RESID 32 (W): H 9.282 9.282 9.207 0.075 RESID 33 (N): N 124.979 124.979 123.420 1.559 RESID 33 (N): HA 4.257 4.257 4.361 -0.104 RESID 33 (N): C 174.030 174.030 174.729 -0.699 RESID 33 (N): CA 54.709 54.709 54.806 -0.097 RESID 33 (N): CB 37.921 37.921 37.125 0.796 RESID 33 (N): H 9.813 9.813 8.866 0.947 RESID 34 (D): N 111.880 111.880 113.823 -1.943 RESID 34 (D): HA 4.126 4.126 4.257 -0.131 RESID 34 (D): CA 56.130 56.130 55.416 0.714 RESID 34 (D): CB 39.760 39.760 40.203 -0.443 RESID 34 (D): H 9.251 9.251 8.223 1.028 RESID 35 (A): N 121.811 121.811 121.409 0.402 RESID 35 (A): HA 4.477 4.477 4.498 -0.021 RESID 35 (A): C 177.778 177.778 177.114 0.664 RESID 35 (A): CA 51.528 51.528 52.616 -1.088 RESID 35 (A): CB 20.445 20.445 20.449 -0.004 RESID 35 (A): H 7.625 7.625 7.795 -0.170 RESID 36 (E): N 121.068 121.068 122.220 -1.152 RESID 36 (E): HA 4.390 4.390 4.721 -0.331 RESID 36 (E): CA 55.276 55.276 52.383 2.893 RESID 36 (E): CB 28.575 28.575 31.044 -2.469 RESID 36 (E): H 8.658 8.658 8.048 0.610 RESID 37 (P): HA 4.289 4.289 4.702 -0.413 RESID 37 (P): C 175.799 175.799 176.006 -0.207 RESID 37 (P): CA 63.105 63.105 62.094 1.011 RESID 37 (P): CB 32.076 32.076 31.830 0.246 RESID 38 (K): N 120.881 120.881 123.486 -2.605 RESID 38 (K): HA 4.700 4.700 4.298 0.402 RESID 38 (K): C 176.906 176.906 174.684 2.222 RESID 38 (K): CA 54.399 54.399 54.843 -0.444 RESID 38 (K): CB 37.217 37.217 36.376 0.841 RESID 38 (K): H 8.316 8.316 8.885 -0.569 RESID 39 (Y): N 119.792 119.792 118.801 0.991 RESID 39 (Y): HA 4.636 4.636 4.762 -0.126 RESID 39 (Y): C 175.834 175.834 175.349 0.485 RESID 39 (Y): CA 60.228 60.228 57.577 2.651 RESID 39 (Y): CB 38.683 38.683 39.148 -0.465 RESID 39 (Y): H 8.508 8.508 7.749 0.759 RESID 40 (D): N 126.502 126.502 122.184 4.318 RESID 40 (D): HA 5.597 5.597 5.243 0.354 RESID 40 (D): C 175.283 175.283 173.962 1.321 RESID 40 (D): CA 55.053 55.053 53.957 1.096 RESID 40 (D): CB 48.656 48.656 45.357 3.299 RESID 40 (D): H 9.219 9.219 8.749 0.470 RESID 41 (I): N 125.910 125.910 124.830 1.080 RESID 41 (I): HA 5.722 5.722 4.902 0.820 RESID 41 (I): C 174.167 174.167 173.495 0.672 RESID 41 (I): CA 60.734 60.734 59.714 1.020 RESID 41 (I): CB 40.198 40.198 39.989 0.209 RESID 41 (I): H 8.972 8.972 8.695 0.277 RESID 42 (R): N 120.300 120.300 126.553 -6.253 RESID 42 (R): HA 4.716 4.716 4.738 -0.022 RESID 42 (R): CA 54.826 54.826 54.993 -0.167 RESID 42 (R): CB 32.665 32.665 35.535 -2.870 RESID 42 (R): H 8.320 8.320 8.552 -0.232 RESID 43 (T): HA 5.585 5.585 5.325 0.260 RESID 43 (T): C 173.294 173.294 173.760 -0.466 RESID 43 (T): CA 60.847 60.847 59.885 0.962 RESID 43 (T): CB 69.961 69.961 70.823 -0.862 RESID 44 (W): N 122.747 122.747 124.228 -1.481 RESID 44 (W): HA 4.945 4.945 4.974 -0.029 RESID 44 (W): C 175.056 175.056 176.251 -1.195 RESID 44 (W): CA 56.107 56.107 54.279 1.828 RESID 44 (W): CB 34.506 34.506 31.378 3.128 RESID 44 (W): H 9.180 9.180 8.460 0.720 RESID 45 (S): N 117.385 117.385 116.549 0.836 RESID 45 (S): HA 2.300 2.300 4.778 -2.478 RESID 45 (S): CA 56.481 56.481 57.279 -0.798 RESID 45 (S): CB 60.743 60.743 61.889 -1.147 RESID 45 (S): H 7.879 7.879 8.361 -0.482 RESID 46 (P): HA 4.104 4.104 4.523 -0.419 RESID 46 (P): CA 64.990 64.990 65.615 -0.625 RESID 46 (P): CB 31.272 31.272 32.011 -0.739 RESID 47 (D): HA 4.520 4.520 4.592 -0.072 RESID 47 (D): C 175.629 175.629 175.777 -0.148 RESID 47 (D): CA 53.453 53.453 53.408 0.045 RESID 47 (D): CB 40.239 40.239 40.819 -0.580 RESID 48 (H): N 111.320 111.320 114.286 -2.966 RESID 48 (H): HA 3.916 3.916 4.450 -0.534 RESID 48 (H): CA 60.347 60.347 57.200 3.147 RESID 48 (H): CB 25.499 25.499 28.489 -2.990 RESID 48 (H): H 8.269 8.269 8.075 0.194 RESID 49 (E): N 114.659 114.659 116.920 -2.261 RESID 49 (E): HA 4.447 4.447 4.247 0.200 RESID 49 (E): C 176.394 176.394 176.215 0.179 RESID 49 (E): CA 57.940 57.940 57.950 -0.010 RESID 49 (E): CB 30.641 30.641 30.387 0.254 RESID 49 (E): H 7.381 7.381 8.608 -1.227 RESID 50 (K): N 118.126 118.126 117.862 0.264 RESID 50 (K): HA 4.665 4.665 4.383 0.282 RESID 50 (K): CA 54.431 54.431 54.946 -0.515 RESID 50 (K): CB 36.543 36.543 35.516 1.027 RESID 50 (K): H 8.067 8.067 7.567 0.500 RESID 51 (M): HA 4.936 4.936 4.547 0.389 RESID 51 (M): CA 54.048 54.048 53.042 1.006 RESID 51 (M): CB 33.768 33.768 35.023 -1.254 RESID 52 (G): C 173.534 173.534 172.312 1.222 RESID 52 (G): CA 43.060 43.060 44.520 -1.460 RESID 53 (K): N 118.012 118.012 119.958 -1.946 RESID 53 (K): HA 4.155 4.155 4.617 -0.462 RESID 53 (K): C 176.818 176.818 176.141 0.677 RESID 53 (K): CA 56.478 56.478 56.079 0.399 RESID 53 (K): CB 33.117 33.117 33.466 -0.349 RESID 53 (K): H 8.132 8.132 8.313 -0.181 RESID 54 (G): N 109.836 109.836 109.640 0.196 RESID 54 (G): C 170.848 170.848 172.772 -1.924 RESID 54 (G): CA 46.701 46.701 45.003 1.698 RESID 54 (G): H 8.079 8.079 8.303 -0.224 RESID 55 (I): N 119.382 119.382 120.299 -0.917 RESID 55 (I): HA 4.956 4.956 4.613 0.343 RESID 55 (I): C 171.737 171.737 173.454 -1.717 RESID 55 (I): CA 57.059 57.059 60.504 -3.445 RESID 55 (I): CB 44.241 44.241 41.442 2.799 RESID 55 (I): H 8.661 8.661 8.311 0.350 RESID 56 (T): N 113.795 113.795 123.135 -9.340 RESID 56 (T): HA 5.607 5.607 4.728 0.879 RESID 56 (T): C 174.417 174.417 173.548 0.869 RESID 56 (T): CA 59.098 59.098 61.747 -2.649 RESID 56 (T): CB 72.153 72.153 69.854 2.299 RESID 56 (T): H 7.916 7.916 8.315 -0.399 RESID 57 (L): N 121.044 121.044 128.054 -7.010 RESID 57 (L): HA 5.311 5.311 4.681 0.630 RESID 57 (L): C 176.150 176.150 175.534 0.616 RESID 57 (L): CA 53.264 53.264 53.900 -0.636 RESID 57 (L): CB 45.901 45.901 44.337 1.564 RESID 57 (L): H 9.421 9.421 8.998 0.423 RESID 58 (S): N 119.548 119.548 118.547 1.001 RESID 58 (S): HA 4.734 4.734 4.581 0.153 RESID 58 (S): C 174.786 174.786 175.710 -0.924 RESID 58 (S): CA 56.948 56.948 57.687 -0.739 RESID 58 (S): CB 65.726 65.726 64.733 0.993 RESID 58 (S): H 9.771 9.771 9.042 0.729 RESID 59 (E): N 120.827 120.827 122.455 -1.628 RESID 59 (E): HA 4.319 4.319 4.157 0.162 RESID 59 (E): C 179.806 179.806 178.575 1.231 RESID 59 (E): CA 60.913 60.913 61.143 -0.230 RESID 59 (E): CB 29.538 29.538 29.389 0.149 RESID 59 (E): H 9.394 9.394 9.155 0.239 RESID 60 (E): N 119.587 119.587 119.674 -0.087 RESID 60 (E): HA 4.188 4.188 4.099 0.089 RESID 60 (E): C 179.686 179.686 178.801 0.885 RESID 60 (E): CA 60.279 60.279 59.483 0.796 RESID 60 (E): CB 29.559 29.559 28.764 0.795 RESID 60 (E): H 8.905 8.905 8.868 0.037 RESID 61 (E): N 120.145 120.145 120.011 0.134 RESID 61 (E): HA 4.037 4.037 4.108 -0.071 RESID 61 (E): C 178.530 178.530 178.800 -0.270 RESID 61 (E): CA 59.118 59.118 58.816 0.302 RESID 61 (E): CB 30.976 30.976 29.402 1.574 RESID 61 (E): H 8.013 8.013 8.224 -0.211 RESID 62 (F): N 119.925 119.925 120.431 -0.506 RESID 62 (F): HA 3.927 3.927 3.981 -0.054 RESID 62 (F): C 176.783 176.783 177.775 -0.992 RESID 62 (F): CA 61.827 61.827 61.530 0.297 RESID 62 (F): CB 40.216 40.216 38.733 1.483 RESID 62 (F): H 9.192 9.192 8.968 0.224 RESID 63 (G): N 104.854 104.854 106.784 -1.930 RESID 63 (G): C 176.854 176.854 176.070 0.784 RESID 63 (G): CA 47.178 47.178 47.398 -0.220 RESID 63 (G): H 8.316 8.316 8.487 -0.171 RESID 64 (V): N 123.719 123.719 122.822 0.897 RESID 64 (V): HA 3.663 3.663 3.751 -0.088 RESID 64 (V): C 177.644 177.644 177.744 -0.100 RESID 64 (V): CA 67.090 67.090 65.379 1.711 RESID 64 (V): CB 31.367 31.367 31.048 0.319 RESID 64 (V): H 7.759 7.759 7.495 0.264 RESID 65 (L): N 120.099 120.099 121.436 -1.337 RESID 65 (L): HA 3.672 3.672 3.907 -0.235 RESID 65 (L): C 177.636 177.636 178.681 -1.045 RESID 65 (L): CA 58.552 58.552 58.569 -0.017 RESID 65 (L): CB 41.358 41.358 41.648 -0.290 RESID 65 (L): H 7.660 7.660 8.385 -0.725 RESID 66 (L): N 115.733 115.733 117.990 -2.257 RESID 66 (L): HA 3.556 3.556 3.622 -0.066 RESID 66 (L): C 179.729 179.729 178.852 0.877 RESID 66 (L): CA 58.069 58.069 58.058 0.011 RESID 66 (L): CB 41.625 41.625 40.953 0.672 RESID 66 (L): H 8.083 8.083 8.097 -0.014 RESID 67 (K): N 119.120 119.120 119.983 -0.863 RESID 67 (K): HA 3.965 3.965 3.815 0.150 RESID 67 (K): C 179.379 179.379 179.042 0.337 RESID 67 (K): CA 59.227 59.227 59.770 -0.543 RESID 67 (K): CB 32.737 32.737 32.222 0.515 RESID 67 (K): H 7.861 7.861 7.807 0.054 RESID 68 (E): N 116.924 116.924 118.943 -2.019 RESID 68 (E): HA 4.409 4.409 4.056 0.353 RESID 68 (E): CA 57.712 57.712 58.953 -1.241 RESID 68 (E): CB 29.586 29.586 29.561 0.025 RESID 68 (E): H 8.319 8.319 8.084 0.235 RESID 69 (L): N 120.032 120.032 119.718 0.314 RESID 69 (L): HA 4.107 4.107 3.952 0.155 RESID 69 (L): CA 57.563 57.563 57.450 0.113 RESID 69 (L): CB 41.373 41.373 41.538 -0.165 RESID 69 (L): H 8.233 8.233 8.519 -0.286 RESID 70 (G): N 105.472 105.472 105.176 0.296 RESID 70 (G): C 174.986 174.986 176.224 -1.238 RESID 70 (G): CA 46.704 46.704 46.693 0.011 RESID 70 (G): H 7.960 7.960 8.514 -0.554 RESID 71 (N): N 118.596 118.596 119.103 -0.507 RESID 71 (N): HA 4.681 4.681 4.847 -0.166 RESID 71 (N): C 176.412 176.412 177.415 -1.003 RESID 71 (N): CA 54.407 54.407 54.770 -0.363 RESID 71 (N): CB 38.729 38.729 38.500 0.229 RESID 71 (N): H 7.857 7.857 7.775 0.082 RESID 72 (K): N 119.973 119.973 119.739 0.234 RESID 72 (K): HA 4.282 4.282 4.193 0.089 RESID 72 (K): CA 57.338 57.338 57.696 -0.358 RESID 72 (K): CB 32.755 32.755 32.111 0.644 RESID 72 (K): H 8.100 8.100 7.796 0.304 RESID 73 (L): HA 4.281 4.281 4.315 -0.034 RESID 73 (L): CA 55.774 55.774 54.719 1.055 RESID 73 (L): CB 41.983 41.983 42.196 -0.212 N HA C CA CB H RESID 3 (D): ----- 0.086 -0.435 -0.950 0.292 ----- RESID 4 (K): 1.350 -0.154 0.428 1.214 1.879 0.372 RESID 5 (L): 0.607 0.051 -1.074 0.288 0.407 -0.038 RESID 6 (K): 0.506 0.021 -0.728 -0.524 1.101 0.058 RESID 7 (F): 1.333 -0.152 -0.057 0.006 0.518 -0.365 RESID 8 (E): 0.065 -0.119 0.801 0.719 0.540 -0.421 RESID 9 (I): 0.290 -0.468 -0.854 0.219 -1.795 0.462 RESID 10 (I): 2.517 -0.261 -0.049 -1.531 -1.097 -0.425 RESID 11 (E): -0.857 -0.173 -0.412 0.097 1.488 -0.447 RESID 12 (E): 3.107 0.765 1.392 -2.647 0.009 -0.166 RESID 13 (L): -1.870 0.149 -1.028 1.649 -1.084 -0.756 RESID 14 (I): -2.706 0.097 0.769 1.247 3.382 0.105 RESID 15 (V): 3.634 -0.118 0.299 1.866 -1.031 0.404 RESID 16 (L): -1.650 -0.330 -1.155 0.930 -0.630 0.534 RESID 17 (S): -3.041 -0.054 0.025 -0.193 -1.064 0.005 RESID 18 (E): -0.313 -0.137 -0.931 0.440 1.979 -0.066 RESID 19 (N): 4.026 0.176 ----- -1.583 -0.185 0.475 RESID 20 (A): -2.516 0.064 1.180 0.692 0.441 0.114 RESID 21 (K): -0.826 0.246 -0.027 -0.138 0.610 -0.013 RESID 22 (G): 1.191 ----- 0.937 0.122 ----- 0.464 RESID 23 (W): 0.242 0.032 0.361 3.082 0.380 -0.043 RESID 24 (R): -6.232 0.803 -0.011 0.065 3.997 -0.265 RESID 25 (K): -2.481 0.508 0.075 -0.871 -0.184 -0.392 RESID 26 (E): 2.379 0.285 1.100 0.329 -0.956 0.318 RESID 27 (L): -1.918 1.010 -0.289 -0.001 -0.250 -0.049 RESID 28 (N): -0.281 0.210 1.306 -0.166 1.044 1.122 RESID 29 (R): -3.239 0.131 1.282 0.627 0.362 0.060 RESID 30 (V): 2.210 -0.852 0.560 1.627 1.480 0.471 RESID 31 (S): 5.913 -0.606 -1.192 -0.656 -0.102 -0.221 RESID 32 (W): 4.430 0.557 0.070 -1.526 1.924 0.075 RESID 33 (N): 1.559 -0.104 -0.699 -0.097 0.796 0.947 RESID 34 (D): -1.943 -0.131 ----- 0.714 -0.443 1.028 RESID 35 (A): 0.402 -0.021 0.664 -1.088 -0.004 -0.170 RESID 36 (E): -1.152 -0.331 ----- 2.893 -2.469 0.610 RESID 37 (P): ----- -0.413 -0.207 1.011 0.246 ----- RESID 38 (K): -2.605 0.402 2.222 -0.444 0.841 -0.569 RESID 39 (Y): 0.991 -0.126 0.485 2.651 -0.465 0.759 RESID 40 (D): 4.318 0.354 1.321 1.096 3.299 0.470 RESID 41 (I): 1.080 0.820 0.672 1.020 0.209 0.277 RESID 42 (R): -6.253 -0.022 ----- -0.167 -2.870 -0.232 RESID 43 (T): ----- 0.260 -0.466 0.962 -0.862 ----- RESID 44 (W): -1.481 -0.029 -1.195 1.828 3.128 0.720 RESID 45 (S): 0.836 -2.478 ----- -0.798 -1.147 -0.482 RESID 46 (P): ----- -0.419 ----- -0.625 -0.739 ----- RESID 47 (D): ----- -0.072 -0.148 0.045 -0.580 ----- RESID 48 (H): -2.966 -0.534 ----- 3.147 -2.990 0.194 RESID 49 (E): -2.261 0.200 0.179 -0.010 0.254 -1.227 RESID 50 (K): 0.264 0.282 ----- -0.515 1.027 0.500 RESID 51 (M): ----- 0.389 ----- 1.006 -1.254 ----- RESID 52 (G): ----- ----- 1.222 -1.460 ----- ----- RESID 53 (K): -1.946 -0.462 0.677 0.399 -0.349 -0.181 RESID 54 (G): 0.196 ----- -1.924 1.698 ----- -0.224 RESID 55 (I): -0.917 0.343 -1.717 -3.445 2.799 0.350 RESID 56 (T): -9.340 0.879 0.869 -2.649 2.299 -0.399 RESID 57 (L): -7.010 0.630 0.616 -0.636 1.564 0.423 RESID 58 (S): 1.001 0.153 -0.924 -0.739 0.993 0.729 RESID 59 (E): -1.628 0.162 1.231 -0.230 0.149 0.239 RESID 60 (E): -0.087 0.089 0.885 0.796 0.795 0.037 RESID 61 (E): 0.134 -0.071 -0.270 0.302 1.574 -0.211 RESID 62 (F): -0.506 -0.054 -0.992 0.297 1.483 0.224 RESID 63 (G): -1.930 ----- 0.784 -0.220 ----- -0.171 RESID 64 (V): 0.897 -0.088 -0.100 1.711 0.319 0.264 RESID 65 (L): -1.337 -0.235 -1.045 -0.017 -0.290 -0.725 RESID 66 (L): -2.257 -0.066 0.877 0.011 0.672 -0.014 RESID 67 (K): -0.863 0.150 0.337 -0.543 0.515 0.054 RESID 68 (E): -2.019 0.353 ----- -1.241 0.025 0.235 RESID 69 (L): 0.314 0.155 ----- 0.113 -0.165 -0.286 RESID 70 (G): 0.296 ----- -1.238 0.011 ----- -0.554 RESID 71 (N): -0.507 -0.166 -1.003 -0.363 0.229 0.082 RESID 72 (K): 0.234 0.089 ----- -0.358 0.644 0.304 RESID 73 (L): ----- -0.034 ----- 1.055 -0.212 ----- DATA CS_STAT_INFO N RMS: 2.700 ppm Count: 63 Average Difference: 0.486 +/- 2.677 ppm DATA CS_STAT_INFO HA RMS: 0.459 ppm Count: 77 Average Difference: -0.026 +/- 0.461 ppm DATA CS_STAT_INFO C RMS: 0.904 ppm Count: 58 Average Difference: -0.060 +/- 0.910 ppm DATA CS_STAT_INFO CA RMS: 1.237 ppm Count: 72 Average Difference: -0.168 +/- 1.234 ppm DATA CS_STAT_INFO CB RMS: 1.399 ppm Count: 67 Average Difference: -0.333 +/- 1.369 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 63 Average Difference: -0.069 +/- 0.452 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.074 4.074 4.545 -0.471 RESID 2 (A): CA 51.966 51.966 51.486 0.480 RESID 2 (A): CB 19.732 19.732 20.051 -0.319 RESID 3 (D): HA 4.632 4.632 4.498 0.134 RESID 3 (D): C 175.822 175.822 176.337 -0.515 RESID 3 (D): CA 54.440 54.440 55.482 -1.042 RESID 3 (D): CB 41.577 41.577 41.254 0.323 RESID 4 (K): N 121.655 121.655 119.652 2.003 RESID 4 (K): HA 4.379 4.379 4.522 -0.143 RESID 4 (K): C 176.011 176.011 175.569 0.442 RESID 4 (K): CA 56.213 56.213 55.333 0.880 RESID 4 (K): CB 33.407 33.407 31.921 1.486 RESID 4 (K): H 8.394 8.394 7.974 0.420 RESID 5 (L): N 125.369 125.369 124.328 1.041 RESID 5 (L): HA 4.351 4.351 4.267 0.084 RESID 5 (L): C 175.682 175.682 176.847 -1.165 RESID 5 (L): CA 55.117 55.117 55.091 0.026 RESID 5 (L): CB 43.197 43.197 42.771 0.426 RESID 5 (L): H 8.136 8.136 8.126 0.010 RESID 6 (K): N 126.844 126.844 124.893 1.951 RESID 6 (K): HA 4.451 4.451 4.476 -0.025 RESID 6 (K): C 174.665 174.665 175.683 -1.018 RESID 6 (K): CA 55.974 55.974 56.270 -0.296 RESID 6 (K): CB 34.386 34.386 33.089 1.297 RESID 6 (K): H 8.615 8.615 8.565 0.050 RESID 7 (F): N 119.818 119.818 120.384 -0.566 RESID 7 (F): HA 5.343 5.343 5.380 -0.037 RESID 7 (F): C 173.569 173.569 173.610 -0.041 RESID 7 (F): CA 55.813 55.813 56.048 -0.235 RESID 7 (F): CB 42.975 42.975 42.560 0.415 RESID 7 (F): H 7.734 7.734 8.236 -0.502 RESID 8 (E): N 119.165 119.165 120.659 -1.494 RESID 8 (E): HA 4.158 4.158 4.361 -0.203 RESID 8 (E): C 175.026 175.026 175.083 -0.057 RESID 8 (E): CA 55.221 55.221 54.379 0.842 RESID 8 (E): CB 33.699 33.699 33.263 0.436 RESID 8 (E): H 8.295 8.295 8.430 -0.135 RESID 9 (I): N 127.619 127.619 127.463 0.156 RESID 9 (I): HA 3.768 3.768 4.101 -0.333 RESID 9 (I): C 174.902 174.902 175.922 -1.020 RESID 9 (I): CA 62.505 62.505 62.840 -0.335 RESID 9 (I): CB 36.094 36.094 37.604 -1.510 RESID 9 (I): H 9.157 9.157 8.632 0.525 RESID 10 (I): N 131.245 131.245 129.059 2.186 RESID 10 (I): HA 3.861 3.861 4.066 -0.205 RESID 10 (I): C 176.247 176.247 176.413 -0.166 RESID 10 (I): CA 60.554 60.554 62.344 -1.790 RESID 10 (I): CB 37.406 37.406 38.426 -1.020 RESID 10 (I): H 8.428 8.428 8.722 -0.294 RESID 11 (E): N 117.669 117.669 118.634 -0.965 RESID 11 (E): HA 4.315 4.315 4.502 -0.187 RESID 11 (E): C 174.155 174.155 174.614 -0.459 RESID 11 (E): CA 55.755 55.755 55.517 0.238 RESID 11 (E): CB 34.386 34.386 32.788 1.598 RESID 11 (E): H 7.551 7.551 7.971 -0.420 RESID 12 (E): N 128.587 128.587 125.383 3.204 RESID 12 (E): HA 5.214 5.214 4.451 0.763 RESID 12 (E): C 176.877 176.877 175.486 1.391 RESID 12 (E): CA 54.801 54.801 57.554 -2.753 RESID 12 (E): CB 30.137 30.137 30.369 -0.232 RESID 12 (E): H 8.762 8.762 8.936 -0.174 RESID 13 (L): N 122.508 122.508 123.495 -0.987 RESID 13 (L): HA 4.872 4.872 4.758 0.114 RESID 13 (L): C 176.060 176.060 177.033 -0.973 RESID 13 (L): CA 57.372 57.372 55.657 1.715 RESID 13 (L): CB 42.284 42.284 43.518 -1.234 RESID 13 (L): H 8.058 8.058 8.593 -0.535 RESID 14 (I): N 115.422 115.422 118.058 -2.636 RESID 14 (I): HA 4.553 4.553 4.455 0.098 RESID 14 (I): C 174.893 174.893 174.105 0.788 RESID 14 (I): CA 60.586 60.586 59.680 0.906 RESID 14 (I): CB 44.329 44.329 41.305 3.024 RESID 14 (I): H 8.450 8.450 8.369 0.081 RESID 15 (V): N 129.108 129.108 125.805 3.303 RESID 15 (V): HA 4.196 4.196 4.428 -0.232 RESID 15 (V): C 175.180 175.180 175.091 0.089 RESID 15 (V): CA 63.288 63.288 61.072 2.216 RESID 15 (V): CB 32.117 32.117 32.685 -0.568 RESID 15 (V): H 8.867 8.867 8.542 0.325 RESID 16 (L): N 127.846 127.846 129.178 -1.332 RESID 16 (L): HA 4.317 4.317 4.635 -0.318 RESID 16 (L): C 176.070 176.070 177.309 -1.239 RESID 16 (L): CA 57.252 57.252 56.373 0.879 RESID 16 (L): CB 42.035 42.035 42.623 -0.588 RESID 16 (L): H 9.555 9.555 8.616 0.940 RESID 17 (S): N 107.073 107.073 110.472 -3.399 RESID 17 (S): HA 4.540 4.540 4.627 -0.087 RESID 17 (S): C 172.277 172.277 172.258 0.019 RESID 17 (S): CA 57.882 57.882 57.990 -0.108 RESID 17 (S): CB 64.046 64.046 65.119 -1.073 RESID 17 (S): H 7.699 7.699 7.914 -0.215 RESID 18 (E): N 119.235 119.235 120.128 -0.893 RESID 18 (E): HA 5.143 5.143 4.866 0.277 RESID 18 (E): C 175.469 175.469 176.223 -0.754 RESID 18 (E): CA 55.248 55.248 55.173 0.075 RESID 18 (E): CB 33.454 33.454 30.827 2.627 RESID 18 (E): H 8.437 8.437 8.507 -0.070 RESID 19 (N): N 123.988 123.988 122.177 1.811 RESID 19 (N): HA 5.097 5.097 4.698 0.399 RESID 19 (N): CA 50.916 50.916 53.464 -2.548 RESID 19 (N): CB 39.482 39.482 39.686 -0.204 RESID 19 (N): H 8.779 8.779 8.601 0.178 RESID 20 (A): N 120.854 120.854 122.698 -1.844 RESID 20 (A): HA 4.239 4.239 4.179 0.060 RESID 20 (A): C 179.032 179.032 178.104 0.928 RESID 20 (A): CA 54.924 54.924 54.252 0.672 RESID 20 (A): CB 18.621 18.621 18.722 -0.101 RESID 20 (A): H 8.616 8.616 8.661 -0.045 RESID 21 (K): N 115.771 115.771 116.476 -0.705 RESID 21 (K): HA 4.497 4.497 4.229 0.268 RESID 21 (K): C 176.615 176.615 176.711 -0.096 RESID 21 (K): CA 55.503 55.503 55.495 0.007 RESID 21 (K): CB 32.742 32.742 32.160 0.582 RESID 21 (K): H 7.767 7.767 7.694 0.073 RESID 22 (G): N 107.695 107.695 106.838 0.857 RESID 22 (G): C 174.843 174.843 174.456 0.387 RESID 22 (G): CA 45.297 45.297 45.230 0.067 RESID 22 (G): H 8.317 8.317 7.840 0.477 RESID 23 (W): N 121.316 121.316 121.535 -0.219 RESID 23 (W): HA 4.815 4.815 4.807 0.008 RESID 23 (W): C 176.754 176.754 176.481 0.273 RESID 23 (W): CA 58.291 58.291 55.119 3.172 RESID 23 (W): CB 28.127 28.127 28.059 0.068 RESID 23 (W): H 7.983 7.983 8.013 -0.030 RESID 24 (R): N 120.789 120.789 126.964 -6.175 RESID 24 (R): HA 5.496 5.496 5.023 0.473 RESID 24 (R): C 175.831 175.831 176.098 -0.267 RESID 24 (R): CA 54.755 54.755 54.482 0.273 RESID 24 (R): CB 33.735 33.735 30.236 3.499 RESID 24 (R): H 9.046 9.046 9.355 -0.309 RESID 25 (K): N 126.507 126.507 129.173 -2.666 RESID 25 (K): HA 5.081 5.081 4.781 0.300 RESID 25 (K): C 175.648 175.648 175.656 -0.008 RESID 25 (K): CA 56.071 56.071 57.060 -0.989 RESID 25 (K): CB 32.214 32.214 32.904 -0.690 RESID 25 (K): H 8.526 8.526 8.323 0.203 RESID 26 (E): N 126.009 126.009 123.846 2.163 RESID 26 (E): HA 5.275 5.275 5.102 0.173 RESID 26 (E): C 174.894 174.894 174.191 0.703 RESID 26 (E): CA 55.271 55.271 55.069 0.202 RESID 26 (E): CB 33.781 33.781 34.699 -0.918 RESID 26 (E): H 9.125 9.125 9.193 -0.068 RESID 27 (L): N 121.930 121.930 124.646 -2.716 RESID 27 (L): HA 5.788 5.788 4.848 0.940 RESID 27 (L): C 173.941 173.941 174.383 -0.442 RESID 27 (L): CA 53.859 53.859 53.909 -0.050 RESID 27 (L): CB 44.020 44.020 44.088 -0.068 RESID 27 (L): H 8.938 8.938 9.065 -0.127 RESID 28 (N): N 124.630 124.630 125.131 -0.501 RESID 28 (N): HA 5.411 5.411 5.234 0.177 RESID 28 (N): C 174.366 174.366 173.159 1.207 RESID 28 (N): CA 52.063 52.063 52.340 -0.277 RESID 28 (N): CB 44.430 44.430 43.459 0.971 RESID 28 (N): H 9.345 9.345 8.226 1.119 RESID 29 (R): N 118.443 118.443 122.000 -3.557 RESID 29 (R): HA 5.058 5.058 4.913 0.145 RESID 29 (R): C 175.779 175.779 174.532 1.247 RESID 29 (R): CA 56.091 56.091 55.560 0.531 RESID 29 (R): CB 31.710 31.710 31.243 0.467 RESID 29 (R): H 9.109 9.109 9.043 0.066 RESID 30 (V): N 124.605 124.605 122.319 2.286 RESID 30 (V): HA 4.535 4.535 5.350 -0.815 RESID 30 (V): C 174.775 174.775 174.318 0.457 RESID 30 (V): CA 60.921 60.921 59.194 1.727 RESID 30 (V): CB 37.790 37.790 36.248 1.542 RESID 30 (V): H 9.054 9.054 8.381 0.673 RESID 31 (S): N 120.794 120.794 114.772 6.022 RESID 31 (S): HA 4.652 4.652 5.123 -0.471 RESID 31 (S): C 174.214 174.214 175.436 -1.222 RESID 31 (S): CA 56.279 56.279 57.089 -0.810 RESID 31 (S): CB 64.128 64.128 64.063 0.065 RESID 31 (S): H 8.667 8.667 8.798 -0.131 RESID 32 (W): N 132.303 132.303 128.158 4.145 RESID 32 (W): HA 5.105 5.105 4.530 0.575 RESID 32 (W): C 177.276 177.276 177.118 0.158 RESID 32 (W): CA 56.198 56.198 58.474 -2.276 RESID 32 (W): CB 29.968 29.968 28.108 1.860 RESID 32 (W): H 9.282 9.282 9.347 -0.065 RESID 33 (N): N 124.979 124.979 123.645 1.334 RESID 33 (N): HA 4.257 4.257 4.398 -0.141 RESID 33 (N): C 174.030 174.030 174.741 -0.711 RESID 33 (N): CA 54.709 54.709 54.753 -0.044 RESID 33 (N): CB 37.921 37.921 37.037 0.884 RESID 33 (N): H 9.813 9.813 8.817 0.996 RESID 34 (D): N 111.880 111.880 113.810 -1.930 RESID 34 (D): HA 4.126 4.126 4.255 -0.130 RESID 34 (D): CA 56.130 56.130 55.418 0.712 RESID 34 (D): CB 39.760 39.760 40.155 -0.395 RESID 34 (D): H 9.251 9.251 8.304 0.947 RESID 35 (A): N 121.811 121.811 121.429 0.382 RESID 35 (A): HA 4.477 4.477 4.502 -0.025 RESID 35 (A): C 177.778 177.778 177.084 0.694 RESID 35 (A): CA 51.528 51.528 52.633 -1.105 RESID 35 (A): CB 20.445 20.445 20.485 -0.040 RESID 35 (A): H 7.625 7.625 7.758 -0.133 RESID 36 (E): N 121.068 121.068 122.386 -1.318 RESID 36 (E): HA 4.390 4.390 4.750 -0.360 RESID 36 (E): CA 55.276 55.276 52.361 2.915 RESID 36 (E): CB 28.575 28.575 31.009 -2.434 RESID 36 (E): H 8.658 8.658 7.986 0.672 RESID 37 (P): HA 4.289 4.289 4.698 -0.409 RESID 37 (P): C 175.799 175.799 176.059 -0.260 RESID 37 (P): CA 63.105 63.105 62.281 0.824 RESID 37 (P): CB 32.076 32.076 31.685 0.391 RESID 38 (K): N 120.881 120.881 123.385 -2.504 RESID 38 (K): HA 4.700 4.700 4.409 0.291 RESID 38 (K): C 176.906 176.906 174.598 2.308 RESID 38 (K): CA 54.399 54.399 54.920 -0.521 RESID 38 (K): CB 37.217 37.217 36.443 0.774 RESID 38 (K): H 8.316 8.316 8.820 -0.504 RESID 39 (Y): N 119.792 119.792 118.684 1.108 RESID 39 (Y): HA 4.636 4.636 4.561 0.075 RESID 39 (Y): C 175.834 175.834 174.922 0.912 RESID 39 (Y): CA 60.228 60.228 57.927 2.301 RESID 39 (Y): CB 38.683 38.683 38.995 -0.312 RESID 39 (Y): H 8.508 8.508 7.987 0.521 RESID 40 (D): N 126.502 126.502 122.975 3.527 RESID 40 (D): HA 5.597 5.597 5.309 0.288 RESID 40 (D): C 175.283 175.283 174.008 1.275 RESID 40 (D): CA 55.053 55.053 53.693 1.360 RESID 40 (D): CB 48.656 48.656 45.459 3.197 RESID 40 (D): H 9.219 9.219 8.474 0.745 RESID 41 (I): N 125.910 125.910 124.803 1.107 RESID 41 (I): HA 5.722 5.722 4.964 0.758 RESID 41 (I): C 174.167 174.167 173.602 0.565 RESID 41 (I): CA 60.734 60.734 59.817 0.917 RESID 41 (I): CB 40.198 40.198 39.975 0.223 RESID 41 (I): H 8.972 8.972 8.814 0.158 RESID 42 (R): N 120.300 120.300 126.704 -6.404 RESID 42 (R): HA 4.716 4.716 4.767 -0.051 RESID 42 (R): CA 54.826 54.826 54.894 -0.068 RESID 42 (R): CB 32.665 32.665 35.390 -2.725 RESID 42 (R): H 8.320 8.320 8.603 -0.283 RESID 43 (T): HA 5.585 5.585 5.482 0.103 RESID 43 (T): C 173.294 173.294 173.182 0.112 RESID 43 (T): CA 60.847 60.847 59.745 1.102 RESID 43 (T): CB 69.961 69.961 71.106 -1.145 RESID 44 (W): N 122.747 122.747 123.500 -0.753 RESID 44 (W): HA 4.945 4.945 4.785 0.160 RESID 44 (W): C 175.056 175.056 175.959 -0.903 RESID 44 (W): CA 56.107 56.107 55.783 0.324 RESID 44 (W): CB 34.506 34.506 32.524 1.982 RESID 44 (W): H 9.180 9.180 8.851 0.329 RESID 45 (S): N 117.385 117.385 116.165 1.220 RESID 45 (S): HA 2.300 2.300 4.941 -2.641 RESID 45 (S): CA 56.481 56.481 56.696 -0.215 RESID 45 (S): CB 60.743 60.743 62.200 -1.458 RESID 45 (S): H 7.879 7.879 8.350 -0.471 RESID 46 (P): HA 4.104 4.104 4.457 -0.353 RESID 46 (P): CA 64.990 64.990 65.699 -0.709 RESID 46 (P): CB 31.272 31.272 31.817 -0.545 RESID 47 (D): HA 4.520 4.520 4.660 -0.140 RESID 47 (D): C 175.629 175.629 175.471 0.158 RESID 47 (D): CA 53.453 53.453 52.975 0.478 RESID 47 (D): CB 40.239 40.239 41.124 -0.885 RESID 48 (H): N 111.320 111.320 116.344 -5.024 RESID 48 (H): HA 3.916 3.916 4.528 -0.612 RESID 48 (H): CA 60.347 60.347 57.573 2.774 RESID 48 (H): CB 25.499 25.499 27.795 -2.296 RESID 48 (H): H 8.269 8.269 8.258 0.011 RESID 49 (E): N 114.659 114.659 116.890 -2.231 RESID 49 (E): HA 4.447 4.447 4.355 0.092 RESID 49 (E): C 176.394 176.394 176.286 0.108 RESID 49 (E): CA 57.940 57.940 57.941 -0.001 RESID 49 (E): CB 30.641 30.641 30.973 -0.332 RESID 49 (E): H 7.381 7.381 8.281 -0.900 RESID 50 (K): N 118.126 118.126 117.920 0.206 RESID 50 (K): HA 4.665 4.665 4.680 -0.015 RESID 50 (K): CA 54.431 54.431 54.351 0.080 RESID 50 (K): CB 36.543 36.543 36.566 -0.023 RESID 50 (K): H 8.067 8.067 8.015 0.052 RESID 51 (M): HA 4.936 4.936 4.449 0.487 RESID 51 (M): CA 54.048 54.048 53.287 0.761 RESID 51 (M): CB 33.768 33.768 34.959 -1.192 RESID 52 (G): C 173.534 173.534 172.356 1.178 RESID 52 (G): CA 43.060 43.060 44.302 -1.242 RESID 53 (K): N 118.012 118.012 119.527 -1.515 RESID 53 (K): HA 4.155 4.155 4.444 -0.289 RESID 53 (K): C 176.818 176.818 176.131 0.687 RESID 53 (K): CA 56.478 56.478 56.144 0.334 RESID 53 (K): CB 33.117 33.117 33.259 -0.142 RESID 53 (K): H 8.132 8.132 8.065 0.067 RESID 54 (G): N 109.836 109.836 108.392 1.444 RESID 54 (G): C 170.848 170.848 172.917 -2.069 RESID 54 (G): CA 46.701 46.701 44.963 1.738 RESID 54 (G): H 8.079 8.079 8.260 -0.181 RESID 55 (I): N 119.382 119.382 120.301 -0.919 RESID 55 (I): HA 4.956 4.956 4.617 0.339 RESID 55 (I): C 171.737 171.737 173.353 -1.616 RESID 55 (I): CA 57.059 57.059 60.847 -3.788 RESID 55 (I): CB 44.241 44.241 41.710 2.531 RESID 55 (I): H 8.661 8.661 8.359 0.302 RESID 56 (T): N 113.795 113.795 122.952 -9.157 RESID 56 (T): HA 5.607 5.607 4.895 0.712 RESID 56 (T): C 174.417 174.417 173.552 0.865 RESID 56 (T): CA 59.098 59.098 61.421 -2.323 RESID 56 (T): CB 72.153 72.153 70.123 2.030 RESID 56 (T): H 7.916 7.916 8.293 -0.377 RESID 57 (L): N 121.044 121.044 127.005 -5.961 RESID 57 (L): HA 5.311 5.311 5.017 0.294 RESID 57 (L): C 176.150 176.150 175.690 0.460 RESID 57 (L): CA 53.264 53.264 53.598 -0.334 RESID 57 (L): CB 45.901 45.901 45.604 0.297 RESID 57 (L): H 9.421 9.421 9.079 0.342 RESID 58 (S): N 119.548 119.548 117.987 1.561 RESID 58 (S): HA 4.734 4.734 4.489 0.245 RESID 58 (S): C 174.786 174.786 175.619 -0.833 RESID 58 (S): CA 56.948 56.948 58.080 -1.132 RESID 58 (S): CB 65.726 65.726 64.291 1.435 RESID 58 (S): H 9.771 9.771 9.370 0.401 RESID 59 (E): N 120.827 120.827 123.234 -2.407 RESID 59 (E): HA 4.319 4.319 4.155 0.164 RESID 59 (E): C 179.806 179.806 178.698 1.108 RESID 59 (E): CA 60.913 60.913 61.259 -0.346 RESID 59 (E): CB 29.538 29.538 29.417 0.121 RESID 59 (E): H 9.394 9.394 9.183 0.211 RESID 60 (E): N 119.587 119.587 119.320 0.267 RESID 60 (E): HA 4.188 4.188 4.110 0.078 RESID 60 (E): C 179.686 179.686 178.761 0.925 RESID 60 (E): CA 60.279 60.279 59.530 0.749 RESID 60 (E): CB 29.559 29.559 28.772 0.787 RESID 60 (E): H 8.905 8.905 8.837 0.068 RESID 61 (E): N 120.145 120.145 120.056 0.089 RESID 61 (E): HA 4.037 4.037 4.082 -0.044 RESID 61 (E): C 178.530 178.530 178.903 -0.373 RESID 61 (E): CA 59.118 59.118 58.955 0.163 RESID 61 (E): CB 30.976 30.976 29.302 1.674 RESID 61 (E): H 8.013 8.013 8.352 -0.339 RESID 62 (F): N 119.925 119.925 120.393 -0.468 RESID 62 (F): HA 3.927 3.927 4.062 -0.135 RESID 62 (F): C 176.783 176.783 177.583 -0.800 RESID 62 (F): CA 61.827 61.827 61.429 0.398 RESID 62 (F): CB 40.216 40.216 38.828 1.388 RESID 62 (F): H 9.192 9.192 8.876 0.316 RESID 63 (G): N 104.854 104.854 107.499 -2.645 RESID 63 (G): C 176.854 176.854 175.993 0.861 RESID 63 (G): CA 47.178 47.178 47.483 -0.305 RESID 63 (G): H 8.316 8.316 8.531 -0.215 RESID 64 (V): N 123.719 123.719 122.863 0.856 RESID 64 (V): HA 3.663 3.663 3.718 -0.055 RESID 64 (V): C 177.644 177.644 177.975 -0.331 RESID 64 (V): CA 67.090 67.090 65.611 1.479 RESID 64 (V): CB 31.367 31.367 30.966 0.401 RESID 64 (V): H 7.759 7.759 7.751 0.008 RESID 65 (L): N 120.099 120.099 121.297 -1.198 RESID 65 (L): HA 3.672 3.672 3.911 -0.239 RESID 65 (L): C 177.636 177.636 178.635 -0.999 RESID 65 (L): CA 58.552 58.552 58.454 0.098 RESID 65 (L): CB 41.358 41.358 41.725 -0.367 RESID 65 (L): H 7.660 7.660 8.048 -0.388 RESID 66 (L): N 115.733 115.733 118.237 -2.504 RESID 66 (L): HA 3.556 3.556 3.616 -0.060 RESID 66 (L): C 179.729 179.729 178.814 0.915 RESID 66 (L): CA 58.069 58.069 58.105 -0.035 RESID 66 (L): CB 41.625 41.625 40.956 0.669 RESID 66 (L): H 8.083 8.083 8.244 -0.161 RESID 67 (K): N 119.120 119.120 119.877 -0.757 RESID 67 (K): HA 3.965 3.965 3.799 0.166 RESID 67 (K): C 179.379 179.379 179.035 0.344 RESID 67 (K): CA 59.227 59.227 59.850 -0.623 RESID 67 (K): CB 32.737 32.737 32.231 0.506 RESID 67 (K): H 7.861 7.861 8.259 -0.398 RESID 68 (E): N 116.924 116.924 118.835 -1.911 RESID 68 (E): HA 4.409 4.409 4.088 0.321 RESID 68 (E): CA 57.712 57.712 58.688 -0.976 RESID 68 (E): CB 29.586 29.586 29.443 0.143 RESID 68 (E): H 8.319 8.319 7.826 0.493 RESID 69 (L): N 120.032 120.032 120.070 -0.038 RESID 69 (L): HA 4.107 4.107 3.929 0.178 RESID 69 (L): CA 57.563 57.563 57.536 0.027 RESID 69 (L): CB 41.373 41.373 41.519 -0.146 RESID 69 (L): H 8.233 8.233 8.488 -0.255 RESID 70 (G): N 105.472 105.472 105.328 0.144 RESID 70 (G): C 174.986 174.986 176.333 -1.347 RESID 70 (G): CA 46.704 46.704 46.758 -0.054 RESID 70 (G): H 7.960 7.960 8.619 -0.659 RESID 71 (N): N 118.596 118.596 119.994 -1.398 RESID 71 (N): HA 4.681 4.681 4.840 -0.159 RESID 71 (N): C 176.412 176.412 177.926 -1.514 RESID 71 (N): CA 54.407 54.407 55.362 -0.955 RESID 71 (N): CB 38.729 38.729 38.542 0.187 RESID 71 (N): H 7.857 7.857 7.763 0.094 RESID 72 (K): N 119.973 119.973 120.358 -0.385 RESID 72 (K): HA 4.282 4.282 4.131 0.151 RESID 72 (K): CA 57.338 57.338 58.045 -0.707 RESID 72 (K): CB 32.755 32.755 31.958 0.797 RESID 72 (K): H 8.100 8.100 8.000 0.100 RESID 73 (L): HA 4.281 4.281 4.347 -0.066 RESID 73 (L): CA 55.774 55.774 54.557 1.216 RESID 73 (L): CB 41.983 41.983 42.157 -0.174 N HA C CA CB H RESID 3 (D): ----- 0.134 -0.515 -1.042 0.323 ----- RESID 4 (K): 2.003 -0.143 0.442 0.880 1.486 0.420 RESID 5 (L): 1.041 0.084 -1.165 0.026 0.426 0.010 RESID 6 (K): 1.951 -0.025 -1.018 -0.296 1.297 0.050 RESID 7 (F): -0.566 -0.037 -0.041 -0.235 0.415 -0.502 RESID 8 (E): -1.494 -0.203 -0.057 0.842 0.436 -0.135 RESID 9 (I): 0.156 -0.333 -1.020 -0.335 -1.510 0.525 RESID 10 (I): 2.186 -0.205 -0.166 -1.790 -1.020 -0.294 RESID 11 (E): -0.965 -0.187 -0.459 0.238 1.598 -0.420 RESID 12 (E): 3.204 0.763 1.391 -2.753 -0.232 -0.174 RESID 13 (L): -0.987 0.114 -0.973 1.715 -1.234 -0.535 RESID 14 (I): -2.636 0.098 0.788 0.906 3.024 0.081 RESID 15 (V): 3.303 -0.232 0.089 2.216 -0.568 0.325 RESID 16 (L): -1.332 -0.318 -1.239 0.879 -0.588 0.940 RESID 17 (S): -3.399 -0.087 0.019 -0.108 -1.073 -0.215 RESID 18 (E): -0.893 0.277 -0.754 0.075 2.627 -0.070 RESID 19 (N): 1.811 0.399 ----- -2.548 -0.204 0.178 RESID 20 (A): -1.844 0.060 0.928 0.672 -0.101 -0.045 RESID 21 (K): -0.705 0.268 -0.096 0.007 0.582 0.073 RESID 22 (G): 0.857 ----- 0.387 0.067 ----- 0.477 RESID 23 (W): -0.219 0.008 0.273 3.172 0.068 -0.030 RESID 24 (R): -6.175 0.473 -0.267 0.273 3.499 -0.309 RESID 25 (K): -2.666 0.300 -0.008 -0.989 -0.690 0.203 RESID 26 (E): 2.163 0.173 0.703 0.202 -0.918 -0.068 RESID 27 (L): -2.716 0.940 -0.442 -0.050 -0.068 -0.127 RESID 28 (N): -0.501 0.177 1.207 -0.277 0.971 1.119 RESID 29 (R): -3.557 0.145 1.247 0.531 0.467 0.066 RESID 30 (V): 2.286 -0.815 0.457 1.727 1.542 0.673 RESID 31 (S): 6.022 -0.471 -1.222 -0.810 0.065 -0.131 RESID 32 (W): 4.145 0.575 0.158 -2.276 1.860 -0.065 RESID 33 (N): 1.334 -0.141 -0.711 -0.044 0.884 0.996 RESID 34 (D): -1.930 -0.130 ----- 0.712 -0.395 0.947 RESID 35 (A): 0.382 -0.025 0.694 -1.105 -0.040 -0.133 RESID 36 (E): -1.318 -0.360 ----- 2.915 -2.434 0.672 RESID 37 (P): ----- -0.409 -0.260 0.824 0.391 ----- RESID 38 (K): -2.504 0.291 2.308 -0.521 0.774 -0.504 RESID 39 (Y): 1.108 0.075 0.912 2.301 -0.312 0.521 RESID 40 (D): 3.527 0.288 1.275 1.360 3.197 0.745 RESID 41 (I): 1.107 0.758 0.565 0.917 0.223 0.158 RESID 42 (R): -6.404 -0.051 ----- -0.068 -2.725 -0.283 RESID 43 (T): ----- 0.103 0.112 1.102 -1.145 ----- RESID 44 (W): -0.753 0.160 -0.903 0.324 1.982 0.329 RESID 45 (S): 1.220 -2.641 ----- -0.215 -1.458 -0.471 RESID 46 (P): ----- -0.353 ----- -0.709 -0.545 ----- RESID 47 (D): ----- -0.140 0.158 0.478 -0.885 ----- RESID 48 (H): -5.024 -0.612 ----- 2.774 -2.296 0.011 RESID 49 (E): -2.231 0.092 0.108 -0.001 -0.332 -0.900 RESID 50 (K): 0.206 -0.015 ----- 0.080 -0.023 0.052 RESID 51 (M): ----- 0.487 ----- 0.761 -1.192 ----- RESID 52 (G): ----- ----- 1.178 -1.242 ----- ----- RESID 53 (K): -1.515 -0.289 0.687 0.334 -0.142 0.067 RESID 54 (G): 1.444 ----- -2.069 1.738 ----- -0.181 RESID 55 (I): -0.919 0.339 -1.616 -3.788 2.531 0.302 RESID 56 (T): -9.157 0.712 0.865 -2.323 2.030 -0.377 RESID 57 (L): -5.961 0.294 0.460 -0.334 0.297 0.342 RESID 58 (S): 1.561 0.245 -0.833 -1.132 1.435 0.401 RESID 59 (E): -2.407 0.164 1.108 -0.346 0.121 0.211 RESID 60 (E): 0.267 0.078 0.925 0.749 0.787 0.068 RESID 61 (E): 0.089 -0.044 -0.373 0.163 1.674 -0.339 RESID 62 (F): -0.468 -0.135 -0.800 0.398 1.388 0.316 RESID 63 (G): -2.645 ----- 0.861 -0.305 ----- -0.215 RESID 64 (V): 0.856 -0.055 -0.331 1.479 0.401 0.008 RESID 65 (L): -1.198 -0.239 -0.999 0.098 -0.367 -0.388 RESID 66 (L): -2.504 -0.060 0.915 -0.035 0.669 -0.161 RESID 67 (K): -0.757 0.166 0.344 -0.623 0.506 -0.398 RESID 68 (E): -1.911 0.321 ----- -0.976 0.143 0.493 RESID 69 (L): -0.038 0.178 ----- 0.027 -0.146 -0.255 RESID 70 (G): 0.144 ----- -1.347 -0.054 ----- -0.659 RESID 71 (N): -1.398 -0.159 -1.514 -0.955 0.187 0.094 RESID 72 (K): -0.385 0.151 ----- -0.707 0.797 0.100 RESID 73 (L): ----- -0.066 ----- 1.216 -0.174 ----- DATA CS_STAT_INFO N RMS: 2.685 ppm Count: 63 Average Difference: 0.599 +/- 2.638 ppm DATA CS_STAT_INFO HA RMS: 0.446 ppm Count: 77 Average Difference: -0.021 +/- 0.448 ppm DATA CS_STAT_INFO C RMS: 0.896 ppm Count: 58 Average Difference: -0.006 +/- 0.904 ppm DATA CS_STAT_INFO CA RMS: 1.255 ppm Count: 72 Average Difference: -0.093 +/- 1.260 ppm DATA CS_STAT_INFO CB RMS: 1.289 ppm Count: 67 Average Difference: -0.268 +/- 1.271 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 63 Average Difference: -0.057 +/- 0.420 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.074 4.074 4.537 -0.463 RESID 2 (A): CA 51.966 51.966 51.469 0.497 RESID 2 (A): CB 19.732 19.732 20.126 -0.394 RESID 3 (D): HA 4.632 4.632 4.481 0.151 RESID 3 (D): C 175.822 175.822 176.369 -0.547 RESID 3 (D): CA 54.440 54.440 55.640 -1.200 RESID 3 (D): CB 41.577 41.577 41.238 0.339 RESID 4 (K): N 121.655 121.655 119.788 1.867 RESID 4 (K): HA 4.379 4.379 4.517 -0.138 RESID 4 (K): C 176.011 176.011 175.615 0.396 RESID 4 (K): CA 56.213 56.213 55.261 0.952 RESID 4 (K): CB 33.407 33.407 31.534 1.873 RESID 4 (K): H 8.394 8.394 8.013 0.381 RESID 5 (L): N 125.369 125.369 124.557 0.812 RESID 5 (L): HA 4.351 4.351 4.277 0.074 RESID 5 (L): C 175.682 175.682 176.866 -1.184 RESID 5 (L): CA 55.117 55.117 55.032 0.085 RESID 5 (L): CB 43.197 43.197 42.789 0.408 RESID 5 (L): H 8.136 8.136 8.147 -0.011 RESID 6 (K): N 126.844 126.844 125.780 1.064 RESID 6 (K): HA 4.451 4.451 4.416 0.035 RESID 6 (K): C 174.665 174.665 175.631 -0.966 RESID 6 (K): CA 55.974 55.974 56.549 -0.575 RESID 6 (K): CB 34.386 34.386 32.911 1.475 RESID 6 (K): H 8.615 8.615 8.576 0.039 RESID 7 (F): N 119.818 119.818 119.448 0.370 RESID 7 (F): HA 5.343 5.343 5.527 -0.184 RESID 7 (F): C 173.569 173.569 173.768 -0.199 RESID 7 (F): CA 55.813 55.813 55.644 0.169 RESID 7 (F): CB 42.975 42.975 42.525 0.450 RESID 7 (F): H 7.734 7.734 8.253 -0.519 RESID 8 (E): N 119.165 119.165 119.857 -0.692 RESID 8 (E): HA 4.158 4.158 4.223 -0.065 RESID 8 (E): C 175.026 175.026 174.284 0.742 RESID 8 (E): CA 55.221 55.221 54.485 0.736 RESID 8 (E): CB 33.699 33.699 32.650 1.049 RESID 8 (E): H 8.295 8.295 8.796 -0.501 RESID 9 (I): N 127.619 127.619 127.809 -0.190 RESID 9 (I): HA 3.768 3.768 4.139 -0.371 RESID 9 (I): C 174.902 174.902 175.910 -1.008 RESID 9 (I): CA 62.505 62.505 62.658 -0.153 RESID 9 (I): CB 36.094 36.094 37.676 -1.583 RESID 9 (I): H 9.157 9.157 8.686 0.471 RESID 10 (I): N 131.245 131.245 128.598 2.647 RESID 10 (I): HA 3.861 3.861 4.111 -0.250 RESID 10 (I): C 176.247 176.247 176.264 -0.017 RESID 10 (I): CA 60.554 60.554 62.033 -1.479 RESID 10 (I): CB 37.406 37.406 38.443 -1.037 RESID 10 (I): H 8.428 8.428 8.995 -0.567 RESID 11 (E): N 117.669 117.669 118.556 -0.887 RESID 11 (E): HA 4.315 4.315 4.462 -0.147 RESID 11 (E): C 174.155 174.155 174.569 -0.414 RESID 11 (E): CA 55.755 55.755 55.668 0.087 RESID 11 (E): CB 34.386 34.386 32.844 1.542 RESID 11 (E): H 7.551 7.551 7.789 -0.238 RESID 12 (E): N 128.587 128.587 125.240 3.347 RESID 12 (E): HA 5.214 5.214 4.417 0.797 RESID 12 (E): C 176.877 176.877 175.971 0.906 RESID 12 (E): CA 54.801 54.801 57.381 -2.580 RESID 12 (E): CB 30.137 30.137 30.081 0.056 RESID 12 (E): H 8.762 8.762 8.802 -0.040 RESID 13 (L): N 122.508 122.508 122.439 0.069 RESID 13 (L): HA 4.872 4.872 4.513 0.359 RESID 13 (L): C 176.060 176.060 176.914 -0.854 RESID 13 (L): CA 57.372 57.372 55.402 1.970 RESID 13 (L): CB 42.284 42.284 43.556 -1.272 RESID 13 (L): H 8.058 8.058 8.718 -0.660 RESID 14 (I): N 115.422 115.422 117.919 -2.497 RESID 14 (I): HA 4.553 4.553 4.460 0.093 RESID 14 (I): C 174.893 174.893 174.110 0.783 RESID 14 (I): CA 60.586 60.586 59.582 1.004 RESID 14 (I): CB 44.329 44.329 41.437 2.892 RESID 14 (I): H 8.450 8.450 8.426 0.024 RESID 15 (V): N 129.108 129.108 125.157 3.951 RESID 15 (V): HA 4.196 4.196 4.430 -0.234 RESID 15 (V): C 175.180 175.180 174.958 0.222 RESID 15 (V): CA 63.288 63.288 60.961 2.327 RESID 15 (V): CB 32.117 32.117 32.947 -0.830 RESID 15 (V): H 8.867 8.867 8.490 0.377 RESID 16 (L): N 127.846 127.846 129.025 -1.179 RESID 16 (L): HA 4.317 4.317 4.647 -0.330 RESID 16 (L): C 176.070 176.070 177.253 -1.183 RESID 16 (L): CA 57.252 57.252 56.364 0.888 RESID 16 (L): CB 42.035 42.035 42.676 -0.641 RESID 16 (L): H 9.555 9.555 8.903 0.652 RESID 17 (S): N 107.073 107.073 110.352 -3.279 RESID 17 (S): HA 4.540 4.540 4.599 -0.059 RESID 17 (S): C 172.277 172.277 172.198 0.079 RESID 17 (S): CA 57.882 57.882 58.088 -0.206 RESID 17 (S): CB 64.046 64.046 65.247 -1.201 RESID 17 (S): H 7.699 7.699 7.850 -0.151 RESID 18 (E): N 119.235 119.235 120.198 -0.963 RESID 18 (E): HA 5.143 5.143 4.807 0.336 RESID 18 (E): C 175.469 175.469 176.248 -0.779 RESID 18 (E): CA 55.248 55.248 55.279 -0.031 RESID 18 (E): CB 33.454 33.454 30.648 2.806 RESID 18 (E): H 8.437 8.437 8.517 -0.080 RESID 19 (N): N 123.988 123.988 122.686 1.302 RESID 19 (N): HA 5.097 5.097 4.688 0.409 RESID 19 (N): CA 50.916 50.916 53.517 -2.601 RESID 19 (N): CB 39.482 39.482 39.666 -0.185 RESID 19 (N): H 8.779 8.779 8.571 0.208 RESID 20 (A): N 120.854 120.854 122.928 -2.074 RESID 20 (A): HA 4.239 4.239 4.173 0.066 RESID 20 (A): C 179.032 179.032 178.189 0.843 RESID 20 (A): CA 54.924 54.924 54.297 0.627 RESID 20 (A): CB 18.621 18.621 18.743 -0.122 RESID 20 (A): H 8.616 8.616 8.664 -0.048 RESID 21 (K): N 115.771 115.771 116.515 -0.744 RESID 21 (K): HA 4.497 4.497 4.207 0.290 RESID 21 (K): C 176.615 176.615 176.744 -0.129 RESID 21 (K): CA 55.503 55.503 55.644 -0.141 RESID 21 (K): CB 32.742 32.742 32.172 0.570 RESID 21 (K): H 7.767 7.767 7.805 -0.038 RESID 22 (G): N 107.695 107.695 106.689 1.006 RESID 22 (G): C 174.843 174.843 174.464 0.379 RESID 22 (G): CA 45.297 45.297 45.228 0.069 RESID 22 (G): H 8.317 8.317 7.838 0.479 RESID 23 (W): N 121.316 121.316 121.511 -0.195 RESID 23 (W): HA 4.815 4.815 4.859 -0.044 RESID 23 (W): C 176.754 176.754 176.528 0.226 RESID 23 (W): CA 58.291 58.291 55.015 3.276 RESID 23 (W): CB 28.127 28.127 28.073 0.054 RESID 23 (W): H 7.983 7.983 8.021 -0.038 RESID 24 (R): N 120.789 120.789 127.014 -6.225 RESID 24 (R): HA 5.496 5.496 4.991 0.505 RESID 24 (R): C 175.831 175.831 176.217 -0.386 RESID 24 (R): CA 54.755 54.755 54.484 0.271 RESID 24 (R): CB 33.735 33.735 30.119 3.616 RESID 24 (R): H 9.046 9.046 9.414 -0.368 RESID 25 (K): N 126.507 126.507 129.343 -2.836 RESID 25 (K): HA 5.081 5.081 4.812 0.269 RESID 25 (K): C 175.648 175.648 175.703 -0.055 RESID 25 (K): CA 56.071 56.071 57.157 -1.085 RESID 25 (K): CB 32.214 32.214 32.725 -0.511 RESID 25 (K): H 8.526 8.526 8.473 0.053 RESID 26 (E): N 126.009 126.009 123.912 2.097 RESID 26 (E): HA 5.275 5.275 5.098 0.177 RESID 26 (E): C 174.894 174.894 174.128 0.766 RESID 26 (E): CA 55.271 55.271 55.011 0.259 RESID 26 (E): CB 33.781 33.781 34.798 -1.017 RESID 26 (E): H 9.125 9.125 9.167 -0.042 RESID 27 (L): N 121.930 121.930 123.895 -1.965 RESID 27 (L): HA 5.788 5.788 4.882 0.906 RESID 27 (L): C 173.941 173.941 174.303 -0.362 RESID 27 (L): CA 53.859 53.859 54.046 -0.187 RESID 27 (L): CB 44.020 44.020 44.544 -0.523 RESID 27 (L): H 8.938 8.938 9.063 -0.125 RESID 28 (N): N 124.630 124.630 124.851 -0.221 RESID 28 (N): HA 5.411 5.411 5.210 0.201 RESID 28 (N): C 174.366 174.366 173.343 1.023 RESID 28 (N): CA 52.063 52.063 52.253 -0.190 RESID 28 (N): CB 44.430 44.430 43.284 1.146 RESID 28 (N): H 9.345 9.345 8.187 1.158 RESID 29 (R): N 118.443 118.443 122.463 -4.020 RESID 29 (R): HA 5.058 5.058 4.791 0.267 RESID 29 (R): C 175.779 175.779 174.676 1.103 RESID 29 (R): CA 56.091 56.091 55.949 0.142 RESID 29 (R): CB 31.710 31.710 30.933 0.777 RESID 29 (R): H 9.109 9.109 8.970 0.139 RESID 30 (V): N 124.605 124.605 122.525 2.080 RESID 30 (V): HA 4.535 4.535 5.375 -0.840 RESID 30 (V): C 174.775 174.775 174.386 0.389 RESID 30 (V): CA 60.921 60.921 59.197 1.724 RESID 30 (V): CB 37.790 37.790 36.156 1.634 RESID 30 (V): H 9.054 9.054 8.658 0.396 RESID 31 (S): N 120.794 120.794 115.440 5.354 RESID 31 (S): HA 4.652 4.652 5.095 -0.443 RESID 31 (S): C 174.214 174.214 175.349 -1.135 RESID 31 (S): CA 56.279 56.279 57.108 -0.829 RESID 31 (S): CB 64.128 64.128 64.058 0.070 RESID 31 (S): H 8.667 8.667 8.826 -0.159 RESID 32 (W): N 132.303 132.303 128.059 4.244 RESID 32 (W): HA 5.105 5.105 4.532 0.573 RESID 32 (W): C 177.276 177.276 177.156 0.120 RESID 32 (W): CA 56.198 56.198 58.056 -1.858 RESID 32 (W): CB 29.968 29.968 28.078 1.890 RESID 32 (W): H 9.282 9.282 9.193 0.089 RESID 33 (N): N 124.979 124.979 123.779 1.200 RESID 33 (N): HA 4.257 4.257 4.361 -0.104 RESID 33 (N): C 174.030 174.030 174.746 -0.716 RESID 33 (N): CA 54.709 54.709 54.737 -0.028 RESID 33 (N): CB 37.921 37.921 36.913 1.008 RESID 33 (N): H 9.813 9.813 8.841 0.972 RESID 34 (D): N 111.880 111.880 113.710 -1.830 RESID 34 (D): HA 4.126 4.126 4.201 -0.075 RESID 34 (D): CA 56.130 56.130 55.873 0.258 RESID 34 (D): CB 39.760 39.760 40.312 -0.552 RESID 34 (D): H 9.251 9.251 8.316 0.935 RESID 35 (A): N 121.811 121.811 120.983 0.828 RESID 35 (A): HA 4.477 4.477 4.499 -0.022 RESID 35 (A): C 177.778 177.778 177.064 0.714 RESID 35 (A): CA 51.528 51.528 52.371 -0.843 RESID 35 (A): CB 20.445 20.445 20.142 0.303 RESID 35 (A): H 7.625 7.625 7.724 -0.099 RESID 36 (E): N 121.068 121.068 121.649 -0.581 RESID 36 (E): HA 4.390 4.390 4.635 -0.245 RESID 36 (E): CA 55.276 55.276 52.487 2.789 RESID 36 (E): CB 28.575 28.575 30.587 -2.012 RESID 36 (E): H 8.658 8.658 8.551 0.107 RESID 37 (P): HA 4.289 4.289 4.650 -0.361 RESID 37 (P): C 175.799 175.799 175.738 0.061 RESID 37 (P): CA 63.105 63.105 62.297 0.808 RESID 37 (P): CB 32.076 32.076 31.888 0.188 RESID 38 (K): N 120.881 120.881 122.658 -1.777 RESID 38 (K): HA 4.700 4.700 4.348 0.352 RESID 38 (K): C 176.906 176.906 174.759 2.147 RESID 38 (K): CA 54.399 54.399 54.259 0.140 RESID 38 (K): CB 37.217 37.217 36.446 0.771 RESID 38 (K): H 8.316 8.316 8.783 -0.467 RESID 39 (Y): N 119.792 119.792 118.510 1.282 RESID 39 (Y): HA 4.636 4.636 4.576 0.060 RESID 39 (Y): C 175.834 175.834 174.623 1.211 RESID 39 (Y): CA 60.228 60.228 57.368 2.860 RESID 39 (Y): CB 38.683 38.683 39.026 -0.343 RESID 39 (Y): H 8.508 8.508 7.798 0.710 RESID 40 (D): N 126.502 126.502 123.126 3.376 RESID 40 (D): HA 5.597 5.597 5.348 0.249 RESID 40 (D): C 175.283 175.283 174.121 1.162 RESID 40 (D): CA 55.053 55.053 53.552 1.501 RESID 40 (D): CB 48.656 48.656 45.400 3.256 RESID 40 (D): H 9.219 9.219 8.319 0.900 RESID 41 (I): N 125.910 125.910 125.149 0.761 RESID 41 (I): HA 5.722 5.722 4.994 0.728 RESID 41 (I): C 174.167 174.167 173.667 0.500 RESID 41 (I): CA 60.734 60.734 59.879 0.855 RESID 41 (I): CB 40.198 40.198 39.821 0.377 RESID 41 (I): H 8.972 8.972 8.718 0.254 RESID 42 (R): N 120.300 120.300 127.073 -6.773 RESID 42 (R): HA 4.716 4.716 4.820 -0.104 RESID 42 (R): CA 54.826 54.826 54.969 -0.143 RESID 42 (R): CB 32.665 32.665 35.296 -2.631 RESID 42 (R): H 8.320 8.320 8.756 -0.436 RESID 43 (T): HA 5.585 5.585 5.505 0.080 RESID 43 (T): C 173.294 173.294 173.178 0.116 RESID 43 (T): CA 60.847 60.847 59.314 1.533 RESID 43 (T): CB 69.961 69.961 71.049 -1.088 RESID 44 (W): N 122.747 122.747 123.531 -0.784 RESID 44 (W): HA 4.945 4.945 4.778 0.167 RESID 44 (W): C 175.056 175.056 176.215 -1.159 RESID 44 (W): CA 56.107 56.107 55.615 0.492 RESID 44 (W): CB 34.506 34.506 32.336 2.171 RESID 44 (W): H 9.180 9.180 8.796 0.384 RESID 45 (S): N 117.385 117.385 116.266 1.119 RESID 45 (S): HA 2.300 2.300 4.937 -2.637 RESID 45 (S): CA 56.481 56.481 56.670 -0.189 RESID 45 (S): CB 60.743 60.743 62.235 -1.492 RESID 45 (S): H 7.879 7.879 8.273 -0.394 RESID 46 (P): HA 4.104 4.104 4.463 -0.359 RESID 46 (P): CA 64.990 64.990 65.646 -0.656 RESID 46 (P): CB 31.272 31.272 31.837 -0.565 RESID 47 (D): HA 4.520 4.520 4.609 -0.089 RESID 47 (D): C 175.629 175.629 175.689 -0.060 RESID 47 (D): CA 53.453 53.453 53.142 0.311 RESID 47 (D): CB 40.239 40.239 41.014 -0.775 RESID 48 (H): N 111.320 111.320 115.953 -4.633 RESID 48 (H): HA 3.916 3.916 4.519 -0.603 RESID 48 (H): CA 60.347 60.347 57.672 2.675 RESID 48 (H): CB 25.499 25.499 28.086 -2.587 RESID 48 (H): H 8.269 8.269 8.210 0.059 RESID 49 (E): N 114.659 114.659 115.778 -1.119 RESID 49 (E): HA 4.447 4.447 4.409 0.038 RESID 49 (E): C 176.394 176.394 176.627 -0.233 RESID 49 (E): CA 57.940 57.940 58.222 -0.282 RESID 49 (E): CB 30.641 30.641 31.346 -0.705 RESID 49 (E): H 7.381 7.381 8.274 -0.893 RESID 50 (K): N 118.126 118.126 118.028 0.098 RESID 50 (K): HA 4.665 4.665 4.565 0.100 RESID 50 (K): CA 54.431 54.431 54.668 -0.237 RESID 50 (K): CB 36.543 36.543 36.410 0.133 RESID 50 (K): H 8.067 8.067 8.070 -0.003 RESID 51 (M): HA 4.936 4.936 4.481 0.455 RESID 51 (M): CA 54.048 54.048 53.236 0.812 RESID 51 (M): CB 33.768 33.768 34.942 -1.174 RESID 52 (G): C 173.534 173.534 172.371 1.163 RESID 52 (G): CA 43.060 43.060 44.314 -1.254 RESID 53 (K): N 118.012 118.012 120.097 -2.085 RESID 53 (K): HA 4.155 4.155 4.513 -0.358 RESID 53 (K): C 176.818 176.818 175.990 0.828 RESID 53 (K): CA 56.478 56.478 55.901 0.577 RESID 53 (K): CB 33.117 33.117 33.626 -0.509 RESID 53 (K): H 8.132 8.132 8.167 -0.035 RESID 54 (G): N 109.836 109.836 107.983 1.853 RESID 54 (G): C 170.848 170.848 172.851 -2.003 RESID 54 (G): CA 46.701 46.701 44.790 1.911 RESID 54 (G): H 8.079 8.079 8.193 -0.114 RESID 55 (I): N 119.382 119.382 121.956 -2.574 RESID 55 (I): HA 4.956 4.956 4.565 0.391 RESID 55 (I): C 171.737 171.737 173.710 -1.973 RESID 55 (I): CA 57.059 57.059 60.566 -3.507 RESID 55 (I): CB 44.241 44.241 41.275 2.966 RESID 55 (I): H 8.661 8.661 8.356 0.305 RESID 56 (T): N 113.795 113.795 122.312 -8.517 RESID 56 (T): HA 5.607 5.607 4.945 0.662 RESID 56 (T): C 174.417 174.417 173.653 0.764 RESID 56 (T): CA 59.098 59.098 61.395 -2.297 RESID 56 (T): CB 72.153 72.153 70.257 1.896 RESID 56 (T): H 7.916 7.916 8.427 -0.511 RESID 57 (L): N 121.044 121.044 126.310 -5.266 RESID 57 (L): HA 5.311 5.311 4.896 0.415 RESID 57 (L): C 176.150 176.150 175.413 0.737 RESID 57 (L): CA 53.264 53.264 54.016 -0.752 RESID 57 (L): CB 45.901 45.901 45.178 0.723 RESID 57 (L): H 9.421 9.421 9.201 0.220 RESID 58 (S): N 119.548 119.548 118.288 1.260 RESID 58 (S): HA 4.734 4.734 4.565 0.169 RESID 58 (S): C 174.786 174.786 175.857 -1.071 RESID 58 (S): CA 56.948 56.948 57.577 -0.629 RESID 58 (S): CB 65.726 65.726 65.017 0.709 RESID 58 (S): H 9.771 9.771 9.412 0.359 RESID 59 (E): N 120.827 120.827 123.094 -2.267 RESID 59 (E): HA 4.319 4.319 4.163 0.156 RESID 59 (E): C 179.806 179.806 178.756 1.050 RESID 59 (E): CA 60.913 60.913 61.127 -0.214 RESID 59 (E): CB 29.538 29.538 29.233 0.305 RESID 59 (E): H 9.394 9.394 9.150 0.244 RESID 60 (E): N 119.587 119.587 119.351 0.236 RESID 60 (E): HA 4.188 4.188 4.097 0.091 RESID 60 (E): C 179.686 179.686 178.849 0.837 RESID 60 (E): CA 60.279 60.279 59.566 0.713 RESID 60 (E): CB 29.559 29.559 28.718 0.841 RESID 60 (E): H 8.905 8.905 8.841 0.064 RESID 61 (E): N 120.145 120.145 120.045 0.100 RESID 61 (E): HA 4.037 4.037 4.082 -0.045 RESID 61 (E): C 178.530 178.530 178.951 -0.421 RESID 61 (E): CA 59.118 59.118 58.911 0.207 RESID 61 (E): CB 30.976 30.976 29.306 1.670 RESID 61 (E): H 8.013 8.013 8.390 -0.377 RESID 62 (F): N 119.925 119.925 120.572 -0.647 RESID 62 (F): HA 3.927 3.927 4.108 -0.181 RESID 62 (F): C 176.783 176.783 177.523 -0.740 RESID 62 (F): CA 61.827 61.827 61.151 0.676 RESID 62 (F): CB 40.216 40.216 38.909 1.307 RESID 62 (F): H 9.192 9.192 8.890 0.302 RESID 63 (G): N 104.854 104.854 107.721 -2.867 RESID 63 (G): C 176.854 176.854 175.885 0.969 RESID 63 (G): CA 47.178 47.178 47.413 -0.235 RESID 63 (G): H 8.316 8.316 8.707 -0.391 RESID 64 (V): N 123.719 123.719 123.129 0.590 RESID 64 (V): HA 3.663 3.663 3.587 0.076 RESID 64 (V): C 177.644 177.644 177.541 0.103 RESID 64 (V): CA 67.090 67.090 66.204 0.886 RESID 64 (V): CB 31.367 31.367 31.691 -0.324 RESID 64 (V): H 7.759 7.759 7.829 -0.070 RESID 65 (L): N 120.099 120.099 120.993 -0.894 RESID 65 (L): HA 3.672 3.672 3.899 -0.227 RESID 65 (L): C 177.636 177.636 178.317 -0.681 RESID 65 (L): CA 58.552 58.552 58.362 0.190 RESID 65 (L): CB 41.358 41.358 41.704 -0.346 RESID 65 (L): H 7.660 7.660 7.758 -0.098 RESID 66 (L): N 115.733 115.733 118.340 -2.607 RESID 66 (L): HA 3.556 3.556 3.603 -0.047 RESID 66 (L): C 179.729 179.729 178.824 0.905 RESID 66 (L): CA 58.069 58.069 58.083 -0.014 RESID 66 (L): CB 41.625 41.625 40.985 0.640 RESID 66 (L): H 8.083 8.083 8.208 -0.125 RESID 67 (K): N 119.120 119.120 119.897 -0.777 RESID 67 (K): HA 3.965 3.965 3.804 0.161 RESID 67 (K): C 179.379 179.379 179.062 0.317 RESID 67 (K): CA 59.227 59.227 59.855 -0.628 RESID 67 (K): CB 32.737 32.737 32.254 0.483 RESID 67 (K): H 7.861 7.861 8.209 -0.348 RESID 68 (E): N 116.924 116.924 118.731 -1.807 RESID 68 (E): HA 4.409 4.409 4.087 0.322 RESID 68 (E): CA 57.712 57.712 58.528 -0.816 RESID 68 (E): CB 29.586 29.586 29.479 0.107 RESID 68 (E): H 8.319 8.319 7.843 0.476 RESID 69 (L): N 120.032 120.032 120.103 -0.071 RESID 69 (L): HA 4.107 4.107 3.937 0.170 RESID 69 (L): CA 57.563 57.563 57.544 0.019 RESID 69 (L): CB 41.373 41.373 41.502 -0.129 RESID 69 (L): H 8.233 8.233 8.560 -0.327 RESID 70 (G): N 105.472 105.472 105.387 0.085 RESID 70 (G): C 174.986 174.986 176.355 -1.369 RESID 70 (G): CA 46.704 46.704 46.751 -0.047 RESID 70 (G): H 7.960 7.960 8.577 -0.617 RESID 71 (N): N 118.596 118.596 120.069 -1.473 RESID 71 (N): HA 4.681 4.681 4.808 -0.127 RESID 71 (N): C 176.412 176.412 177.915 -1.503 RESID 71 (N): CA 54.407 54.407 55.473 -1.066 RESID 71 (N): CB 38.729 38.729 38.545 0.184 RESID 71 (N): H 7.857 7.857 7.790 0.067 RESID 72 (K): N 119.973 119.973 120.288 -0.315 RESID 72 (K): HA 4.282 4.282 4.136 0.146 RESID 72 (K): CA 57.338 57.338 57.953 -0.615 RESID 72 (K): CB 32.755 32.755 31.939 0.816 RESID 72 (K): H 8.100 8.100 8.031 0.069 RESID 73 (L): HA 4.281 4.281 4.328 -0.047 RESID 73 (L): CA 55.774 55.774 54.643 1.131 RESID 73 (L): CB 41.983 41.983 42.347 -0.364 N HA C CA CB H RESID 3 (D): ----- 0.151 -0.547 -1.200 0.339 ----- RESID 4 (K): 1.867 -0.138 0.396 0.952 1.873 0.381 RESID 5 (L): 0.812 0.074 -1.184 0.085 0.408 -0.011 RESID 6 (K): 1.064 0.035 -0.966 -0.575 1.475 0.039 RESID 7 (F): 0.370 -0.184 -0.199 0.169 0.450 -0.519 RESID 8 (E): -0.692 -0.065 0.742 0.736 1.049 -0.501 RESID 9 (I): -0.190 -0.371 -1.008 -0.153 -1.583 0.471 RESID 10 (I): 2.647 -0.250 -0.017 -1.479 -1.037 -0.567 RESID 11 (E): -0.887 -0.147 -0.414 0.087 1.542 -0.238 RESID 12 (E): 3.347 0.797 0.906 -2.580 0.056 -0.040 RESID 13 (L): 0.069 0.359 -0.854 1.970 -1.272 -0.660 RESID 14 (I): -2.497 0.093 0.783 1.004 2.892 0.024 RESID 15 (V): 3.951 -0.234 0.222 2.327 -0.830 0.377 RESID 16 (L): -1.179 -0.330 -1.183 0.888 -0.641 0.652 RESID 17 (S): -3.279 -0.059 0.079 -0.206 -1.201 -0.151 RESID 18 (E): -0.963 0.336 -0.779 -0.031 2.806 -0.080 RESID 19 (N): 1.302 0.409 ----- -2.601 -0.185 0.208 RESID 20 (A): -2.074 0.066 0.843 0.627 -0.122 -0.048 RESID 21 (K): -0.744 0.290 -0.129 -0.141 0.570 -0.038 RESID 22 (G): 1.006 ----- 0.379 0.069 ----- 0.479 RESID 23 (W): -0.195 -0.044 0.226 3.276 0.054 -0.038 RESID 24 (R): -6.225 0.505 -0.386 0.271 3.616 -0.368 RESID 25 (K): -2.836 0.269 -0.055 -1.085 -0.511 0.053 RESID 26 (E): 2.097 0.177 0.766 0.259 -1.017 -0.042 RESID 27 (L): -1.965 0.906 -0.362 -0.187 -0.523 -0.125 RESID 28 (N): -0.221 0.201 1.023 -0.190 1.146 1.158 RESID 29 (R): -4.020 0.267 1.103 0.142 0.777 0.139 RESID 30 (V): 2.080 -0.840 0.389 1.724 1.634 0.396 RESID 31 (S): 5.354 -0.443 -1.135 -0.829 0.070 -0.159 RESID 32 (W): 4.244 0.573 0.120 -1.858 1.890 0.089 RESID 33 (N): 1.200 -0.104 -0.716 -0.028 1.008 0.972 RESID 34 (D): -1.830 -0.075 ----- 0.258 -0.552 0.935 RESID 35 (A): 0.828 -0.022 0.714 -0.843 0.303 -0.099 RESID 36 (E): -0.581 -0.245 ----- 2.789 -2.012 0.107 RESID 37 (P): ----- -0.361 0.061 0.808 0.188 ----- RESID 38 (K): -1.777 0.352 2.147 0.140 0.771 -0.467 RESID 39 (Y): 1.282 0.060 1.211 2.860 -0.343 0.710 RESID 40 (D): 3.376 0.249 1.162 1.501 3.256 0.900 RESID 41 (I): 0.761 0.728 0.500 0.855 0.377 0.254 RESID 42 (R): -6.773 -0.104 ----- -0.143 -2.631 -0.436 RESID 43 (T): ----- 0.080 0.116 1.533 -1.088 ----- RESID 44 (W): -0.784 0.167 -1.159 0.492 2.171 0.384 RESID 45 (S): 1.119 -2.637 ----- -0.189 -1.492 -0.394 RESID 46 (P): ----- -0.359 ----- -0.656 -0.565 ----- RESID 47 (D): ----- -0.089 -0.060 0.311 -0.775 ----- RESID 48 (H): -4.633 -0.603 ----- 2.675 -2.587 0.059 RESID 49 (E): -1.119 0.038 -0.233 -0.282 -0.705 -0.893 RESID 50 (K): 0.098 0.100 ----- -0.237 0.133 -0.003 RESID 51 (M): ----- 0.455 ----- 0.812 -1.174 ----- RESID 52 (G): ----- ----- 1.163 -1.254 ----- ----- RESID 53 (K): -2.085 -0.358 0.828 0.577 -0.509 -0.035 RESID 54 (G): 1.853 ----- -2.003 1.911 ----- -0.114 RESID 55 (I): -2.574 0.391 -1.973 -3.507 2.966 0.305 RESID 56 (T): -8.517 0.662 0.764 -2.297 1.896 -0.511 RESID 57 (L): -5.266 0.415 0.737 -0.752 0.723 0.220 RESID 58 (S): 1.260 0.169 -1.071 -0.629 0.709 0.359 RESID 59 (E): -2.267 0.156 1.050 -0.214 0.305 0.244 RESID 60 (E): 0.236 0.091 0.837 0.713 0.841 0.064 RESID 61 (E): 0.100 -0.045 -0.421 0.207 1.670 -0.377 RESID 62 (F): -0.647 -0.181 -0.740 0.676 1.307 0.302 RESID 63 (G): -2.867 ----- 0.969 -0.235 ----- -0.391 RESID 64 (V): 0.590 0.076 0.103 0.886 -0.324 -0.070 RESID 65 (L): -0.894 -0.227 -0.681 0.190 -0.346 -0.098 RESID 66 (L): -2.607 -0.047 0.905 -0.014 0.640 -0.125 RESID 67 (K): -0.777 0.161 0.317 -0.628 0.483 -0.348 RESID 68 (E): -1.807 0.322 ----- -0.816 0.107 0.476 RESID 69 (L): -0.071 0.170 ----- 0.019 -0.129 -0.327 RESID 70 (G): 0.085 ----- -1.369 -0.047 ----- -0.617 RESID 71 (N): -1.473 -0.127 -1.503 -1.066 0.184 0.067 RESID 72 (K): -0.315 0.146 ----- -0.615 0.816 0.069 RESID 73 (L): ----- -0.047 ----- 1.131 -0.364 ----- DATA CS_STAT_INFO N RMS: 2.603 ppm Count: 63 Average Difference: 0.550 +/- 2.565 ppm DATA CS_STAT_INFO HA RMS: 0.449 ppm Count: 77 Average Difference: -0.032 +/- 0.451 ppm DATA CS_STAT_INFO C RMS: 0.887 ppm Count: 58 Average Difference: -0.007 +/- 0.895 ppm DATA CS_STAT_INFO CA RMS: 1.244 ppm Count: 72 Average Difference: -0.123 +/- 1.246 ppm DATA CS_STAT_INFO CB RMS: 1.334 ppm Count: 67 Average Difference: -0.277 +/- 1.314 ppm DATA CS_STAT_INFO HN RMS: 0.416 ppm Count: 63 Average Difference: -0.032 +/- 0.418 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.074 4.074 4.490 -0.416 RESID 2 (A): CA 51.966 51.966 51.544 0.422 RESID 2 (A): CB 19.732 19.732 19.737 -0.005 RESID 3 (D): HA 4.632 4.632 4.519 0.113 RESID 3 (D): C 175.822 175.822 176.367 -0.545 RESID 3 (D): CA 54.440 54.440 55.520 -1.080 RESID 3 (D): CB 41.577 41.577 41.269 0.308 RESID 4 (K): N 121.655 121.655 119.822 1.833 RESID 4 (K): HA 4.379 4.379 4.535 -0.155 RESID 4 (K): C 176.011 176.011 175.942 0.069 RESID 4 (K): CA 56.213 56.213 54.745 1.468 RESID 4 (K): CB 33.407 33.407 31.891 1.516 RESID 4 (K): H 8.394 8.394 8.076 0.318 RESID 5 (L): N 125.369 125.369 125.298 0.071 RESID 5 (L): HA 4.351 4.351 4.316 0.035 RESID 5 (L): C 175.682 175.682 176.296 -0.614 RESID 5 (L): CA 55.117 55.117 54.923 0.194 RESID 5 (L): CB 43.197 43.197 42.936 0.261 RESID 5 (L): H 8.136 8.136 8.175 -0.039 RESID 6 (K): N 126.844 126.844 125.469 1.375 RESID 6 (K): HA 4.451 4.451 4.544 -0.093 RESID 6 (K): C 174.665 174.665 175.420 -0.755 RESID 6 (K): CA 55.974 55.974 56.196 -0.222 RESID 6 (K): CB 34.386 34.386 33.250 1.136 RESID 6 (K): H 8.615 8.615 8.584 0.031 RESID 7 (F): N 119.818 119.818 119.548 0.270 RESID 7 (F): HA 5.343 5.343 5.486 -0.143 RESID 7 (F): C 173.569 173.569 173.632 -0.063 RESID 7 (F): CA 55.813 55.813 55.791 0.022 RESID 7 (F): CB 42.975 42.975 42.364 0.611 RESID 7 (F): H 7.734 7.734 8.312 -0.578 RESID 8 (E): N 119.165 119.165 119.182 -0.017 RESID 8 (E): HA 4.158 4.158 4.191 -0.033 RESID 8 (E): C 175.026 175.026 174.170 0.856 RESID 8 (E): CA 55.221 55.221 54.610 0.611 RESID 8 (E): CB 33.699 33.699 32.964 0.735 RESID 8 (E): H 8.295 8.295 8.711 -0.416 RESID 9 (I): N 127.619 127.619 127.097 0.522 RESID 9 (I): HA 3.768 3.768 4.200 -0.432 RESID 9 (I): C 174.902 174.902 175.593 -0.691 RESID 9 (I): CA 62.505 62.505 61.756 0.749 RESID 9 (I): CB 36.094 36.094 37.638 -1.544 RESID 9 (I): H 9.157 9.157 8.607 0.550 RESID 10 (I): N 131.245 131.245 128.509 2.736 RESID 10 (I): HA 3.861 3.861 4.019 -0.158 RESID 10 (I): C 176.247 176.247 176.656 -0.409 RESID 10 (I): CA 60.554 60.554 62.090 -1.536 RESID 10 (I): CB 37.406 37.406 38.298 -0.892 RESID 10 (I): H 8.428 8.428 8.757 -0.329 RESID 11 (E): N 117.669 117.669 117.697 -0.028 RESID 11 (E): HA 4.315 4.315 4.537 -0.222 RESID 11 (E): C 174.155 174.155 174.319 -0.164 RESID 11 (E): CA 55.755 55.755 55.479 0.276 RESID 11 (E): CB 34.386 34.386 32.601 1.785 RESID 11 (E): H 7.551 7.551 8.109 -0.558 RESID 12 (E): N 128.587 128.587 124.708 3.879 RESID 12 (E): HA 5.214 5.214 4.484 0.730 RESID 12 (E): C 176.877 176.877 175.751 1.126 RESID 12 (E): CA 54.801 54.801 57.183 -2.382 RESID 12 (E): CB 30.137 30.137 30.024 0.113 RESID 12 (E): H 8.762 8.762 8.874 -0.112 RESID 13 (L): N 122.508 122.508 121.813 0.695 RESID 13 (L): HA 4.872 4.872 4.719 0.153 RESID 13 (L): C 176.060 176.060 177.312 -1.252 RESID 13 (L): CA 57.372 57.372 55.274 2.098 RESID 13 (L): CB 42.284 42.284 43.691 -1.407 RESID 13 (L): H 8.058 8.058 8.840 -0.782 RESID 14 (I): N 115.422 115.422 118.146 -2.724 RESID 14 (I): HA 4.553 4.553 4.450 0.103 RESID 14 (I): C 174.893 174.893 174.033 0.860 RESID 14 (I): CA 60.586 60.586 59.749 0.837 RESID 14 (I): CB 44.329 44.329 41.395 2.934 RESID 14 (I): H 8.450 8.450 8.389 0.061 RESID 15 (V): N 129.108 129.108 125.782 3.326 RESID 15 (V): HA 4.196 4.196 4.426 -0.230 RESID 15 (V): C 175.180 175.180 175.067 0.113 RESID 15 (V): CA 63.288 63.288 60.938 2.350 RESID 15 (V): CB 32.117 32.117 32.720 -0.603 RESID 15 (V): H 8.867 8.867 8.535 0.332 RESID 16 (L): N 127.846 127.846 129.129 -1.283 RESID 16 (L): HA 4.317 4.317 4.624 -0.307 RESID 16 (L): C 176.070 176.070 177.337 -1.267 RESID 16 (L): CA 57.252 57.252 56.441 0.810 RESID 16 (L): CB 42.035 42.035 42.611 -0.576 RESID 16 (L): H 9.555 9.555 8.792 0.763 RESID 17 (S): N 107.073 107.073 110.285 -3.212 RESID 17 (S): HA 4.540 4.540 4.594 -0.054 RESID 17 (S): C 172.277 172.277 172.240 0.037 RESID 17 (S): CA 57.882 57.882 58.110 -0.228 RESID 17 (S): CB 64.046 64.046 64.962 -0.916 RESID 17 (S): H 7.699 7.699 7.827 -0.128 RESID 18 (E): N 119.235 119.235 120.059 -0.824 RESID 18 (E): HA 5.143 5.143 5.028 0.115 RESID 18 (E): C 175.469 175.469 176.231 -0.762 RESID 18 (E): CA 55.248 55.248 54.872 0.376 RESID 18 (E): CB 33.454 33.454 30.969 2.485 RESID 18 (E): H 8.437 8.437 8.501 -0.064 RESID 19 (N): N 123.988 123.988 120.887 3.101 RESID 19 (N): HA 5.097 5.097 4.761 0.336 RESID 19 (N): CA 50.916 50.916 52.918 -2.002 RESID 19 (N): CB 39.482 39.482 39.729 -0.247 RESID 19 (N): H 8.779 8.779 8.289 0.490 RESID 20 (A): N 120.854 120.854 122.555 -1.701 RESID 20 (A): HA 4.239 4.239 4.189 0.050 RESID 20 (A): C 179.032 179.032 178.021 1.011 RESID 20 (A): CA 54.924 54.924 54.225 0.699 RESID 20 (A): CB 18.621 18.621 18.677 -0.056 RESID 20 (A): H 8.616 8.616 8.637 -0.021 RESID 21 (K): N 115.771 115.771 116.487 -0.716 RESID 21 (K): HA 4.497 4.497 4.327 0.170 RESID 21 (K): C 176.615 176.615 176.798 -0.183 RESID 21 (K): CA 55.503 55.503 55.234 0.269 RESID 21 (K): CB 32.742 32.742 32.147 0.595 RESID 21 (K): H 7.767 7.767 7.670 0.097 RESID 22 (G): N 107.695 107.695 106.626 1.069 RESID 22 (G): C 174.843 174.843 174.418 0.425 RESID 22 (G): CA 45.297 45.297 45.201 0.096 RESID 22 (G): H 8.317 8.317 7.787 0.530 RESID 23 (W): N 121.316 121.316 121.142 0.174 RESID 23 (W): HA 4.815 4.815 4.782 0.033 RESID 23 (W): C 176.754 176.754 176.538 0.216 RESID 23 (W): CA 58.291 58.291 55.018 3.273 RESID 23 (W): CB 28.127 28.127 28.052 0.075 RESID 23 (W): H 7.983 7.983 8.027 -0.044 RESID 24 (R): N 120.789 120.789 127.079 -6.290 RESID 24 (R): HA 5.496 5.496 4.875 0.621 RESID 24 (R): C 175.831 175.831 176.092 -0.261 RESID 24 (R): CA 54.755 54.755 54.776 -0.021 RESID 24 (R): CB 33.735 33.735 30.050 3.685 RESID 24 (R): H 9.046 9.046 9.304 -0.258 RESID 25 (K): N 126.507 126.507 129.218 -2.711 RESID 25 (K): HA 5.081 5.081 4.857 0.224 RESID 25 (K): C 175.648 175.648 175.661 -0.013 RESID 25 (K): CA 56.071 56.071 56.968 -0.897 RESID 25 (K): CB 32.214 32.214 33.051 -0.837 RESID 25 (K): H 8.526 8.526 8.521 0.005 RESID 26 (E): N 126.009 126.009 123.849 2.160 RESID 26 (E): HA 5.275 5.275 5.128 0.147 RESID 26 (E): C 174.894 174.894 174.122 0.772 RESID 26 (E): CA 55.271 55.271 55.072 0.199 RESID 26 (E): CB 33.781 33.781 34.864 -1.083 RESID 26 (E): H 9.125 9.125 9.089 0.036 RESID 27 (L): N 121.930 121.930 124.008 -2.078 RESID 27 (L): HA 5.788 5.788 4.872 0.916 RESID 27 (L): C 173.941 173.941 174.328 -0.387 RESID 27 (L): CA 53.859 53.859 53.963 -0.104 RESID 27 (L): CB 44.020 44.020 44.334 -0.313 RESID 27 (L): H 8.938 8.938 9.173 -0.235 RESID 28 (N): N 124.630 124.630 124.917 -0.287 RESID 28 (N): HA 5.411 5.411 5.219 0.192 RESID 28 (N): C 174.366 174.366 173.315 1.051 RESID 28 (N): CA 52.063 52.063 52.326 -0.263 RESID 28 (N): CB 44.430 44.430 43.381 1.049 RESID 28 (N): H 9.345 9.345 8.160 1.185 RESID 29 (R): N 118.443 118.443 123.011 -4.568 RESID 29 (R): HA 5.058 5.058 4.860 0.198 RESID 29 (R): C 175.779 175.779 174.903 0.876 RESID 29 (R): CA 56.091 56.091 55.810 0.281 RESID 29 (R): CB 31.710 31.710 31.046 0.664 RESID 29 (R): H 9.109 9.109 9.161 -0.052 RESID 30 (V): N 124.605 124.605 121.636 2.969 RESID 30 (V): HA 4.535 4.535 5.456 -0.921 RESID 30 (V): C 174.775 174.775 174.518 0.257 RESID 30 (V): CA 60.921 60.921 58.792 2.129 RESID 30 (V): CB 37.790 37.790 36.163 1.627 RESID 30 (V): H 9.054 9.054 8.547 0.507 RESID 31 (S): N 120.794 120.794 115.477 5.317 RESID 31 (S): HA 4.652 4.652 5.112 -0.460 RESID 31 (S): C 174.214 174.214 175.404 -1.190 RESID 31 (S): CA 56.279 56.279 56.938 -0.659 RESID 31 (S): CB 64.128 64.128 64.153 -0.025 RESID 31 (S): H 8.667 8.667 8.973 -0.306 RESID 32 (W): N 132.303 132.303 127.991 4.312 RESID 32 (W): HA 5.105 5.105 4.524 0.581 RESID 32 (W): C 177.276 177.276 177.147 0.129 RESID 32 (W): CA 56.198 56.198 58.286 -2.088 RESID 32 (W): CB 29.968 29.968 28.196 1.772 RESID 32 (W): H 9.282 9.282 9.332 -0.050 RESID 33 (N): N 124.979 124.979 123.405 1.574 RESID 33 (N): HA 4.257 4.257 4.397 -0.140 RESID 33 (N): C 174.030 174.030 174.769 -0.739 RESID 33 (N): CA 54.709 54.709 54.742 -0.034 RESID 33 (N): CB 37.921 37.921 36.968 0.953 RESID 33 (N): H 9.813 9.813 8.825 0.988 RESID 34 (D): N 111.880 111.880 113.553 -1.673 RESID 34 (D): HA 4.126 4.126 4.240 -0.114 RESID 34 (D): CA 56.130 56.130 55.431 0.699 RESID 34 (D): CB 39.760 39.760 40.364 -0.604 RESID 34 (D): H 9.251 9.251 8.243 1.008 RESID 35 (A): N 121.811 121.811 121.138 0.673 RESID 35 (A): HA 4.477 4.477 4.520 -0.043 RESID 35 (A): C 177.778 177.778 176.971 0.807 RESID 35 (A): CA 51.528 51.528 52.572 -1.044 RESID 35 (A): CB 20.445 20.445 20.511 -0.066 RESID 35 (A): H 7.625 7.625 7.764 -0.139 RESID 36 (E): N 121.068 121.068 122.556 -1.488 RESID 36 (E): HA 4.390 4.390 4.703 -0.313 RESID 36 (E): CA 55.276 55.276 52.482 2.794 RESID 36 (E): CB 28.575 28.575 30.835 -2.260 RESID 36 (E): H 8.658 8.658 8.033 0.625 RESID 37 (P): HA 4.289 4.289 4.746 -0.457 RESID 37 (P): C 175.799 175.799 175.892 -0.093 RESID 37 (P): CA 63.105 63.105 62.384 0.721 RESID 37 (P): CB 32.076 32.076 31.992 0.084 RESID 38 (K): N 120.881 120.881 123.348 -2.467 RESID 38 (K): HA 4.700 4.700 4.346 0.354 RESID 38 (K): C 176.906 176.906 174.444 2.462 RESID 38 (K): CA 54.399 54.399 55.103 -0.704 RESID 38 (K): CB 37.217 37.217 36.391 0.826 RESID 38 (K): H 8.316 8.316 8.746 -0.430 RESID 39 (Y): N 119.792 119.792 117.769 2.023 RESID 39 (Y): HA 4.636 4.636 4.574 0.062 RESID 39 (Y): C 175.834 175.834 174.846 0.988 RESID 39 (Y): CA 60.228 60.228 57.407 2.821 RESID 39 (Y): CB 38.683 38.683 39.179 -0.497 RESID 39 (Y): H 8.508 8.508 7.832 0.676 RESID 40 (D): N 126.502 126.502 122.665 3.837 RESID 40 (D): HA 5.597 5.597 5.274 0.323 RESID 40 (D): C 175.283 175.283 174.035 1.248 RESID 40 (D): CA 55.053 55.053 53.798 1.255 RESID 40 (D): CB 48.656 48.656 45.333 3.323 RESID 40 (D): H 9.219 9.219 8.328 0.891 RESID 41 (I): N 125.910 125.910 125.004 0.906 RESID 41 (I): HA 5.722 5.722 4.949 0.773 RESID 41 (I): C 174.167 174.167 173.599 0.568 RESID 41 (I): CA 60.734 60.734 59.889 0.845 RESID 41 (I): CB 40.198 40.198 39.934 0.264 RESID 41 (I): H 8.972 8.972 8.716 0.256 RESID 42 (R): N 120.300 120.300 126.595 -6.295 RESID 42 (R): HA 4.716 4.716 4.749 -0.033 RESID 42 (R): CA 54.826 54.826 54.946 -0.120 RESID 42 (R): CB 32.665 32.665 35.334 -2.669 RESID 42 (R): H 8.320 8.320 8.565 -0.245 RESID 43 (T): HA 5.585 5.585 5.497 0.088 RESID 43 (T): C 173.294 173.294 173.139 0.155 RESID 43 (T): CA 60.847 60.847 59.697 1.151 RESID 43 (T): CB 69.961 69.961 71.087 -1.126 RESID 44 (W): N 122.747 122.747 123.597 -0.850 RESID 44 (W): HA 4.945 4.945 4.774 0.171 RESID 44 (W): C 175.056 175.056 176.064 -1.008 RESID 44 (W): CA 56.107 56.107 55.678 0.429 RESID 44 (W): CB 34.506 34.506 32.430 2.076 RESID 44 (W): H 9.180 9.180 8.870 0.310 RESID 45 (S): N 117.385 117.385 116.267 1.118 RESID 45 (S): HA 2.300 2.300 4.898 -2.598 RESID 45 (S): CA 56.481 56.481 56.804 -0.323 RESID 45 (S): CB 60.743 60.743 62.270 -1.527 RESID 45 (S): H 7.879 7.879 8.234 -0.355 RESID 46 (P): HA 4.104 4.104 4.435 -0.331 RESID 46 (P): CA 64.990 64.990 65.707 -0.717 RESID 46 (P): CB 31.272 31.272 31.834 -0.562 RESID 47 (D): HA 4.520 4.520 4.642 -0.122 RESID 47 (D): C 175.629 175.629 175.463 0.166 RESID 47 (D): CA 53.453 53.453 53.003 0.450 RESID 47 (D): CB 40.239 40.239 40.894 -0.655 RESID 48 (H): N 111.320 111.320 116.858 -5.538 RESID 48 (H): HA 3.916 3.916 4.468 -0.552 RESID 48 (H): CA 60.347 60.347 57.521 2.826 RESID 48 (H): CB 25.499 25.499 27.653 -2.154 RESID 48 (H): H 8.269 8.269 8.216 0.053 RESID 49 (E): N 114.659 114.659 116.962 -2.303 RESID 49 (E): HA 4.447 4.447 4.378 0.069 RESID 49 (E): C 176.394 176.394 176.208 0.186 RESID 49 (E): CA 57.940 57.940 57.736 0.204 RESID 49 (E): CB 30.641 30.641 31.180 -0.539 RESID 49 (E): H 7.381 7.381 8.306 -0.925 RESID 50 (K): N 118.126 118.126 118.029 0.097 RESID 50 (K): HA 4.665 4.665 4.736 -0.071 RESID 50 (K): CA 54.431 54.431 54.384 0.047 RESID 50 (K): CB 36.543 36.543 36.526 0.016 RESID 50 (K): H 8.067 8.067 7.988 0.079 RESID 51 (M): HA 4.936 4.936 4.489 0.447 RESID 51 (M): CA 54.048 54.048 52.924 1.124 RESID 51 (M): CB 33.768 33.768 34.917 -1.149 RESID 52 (G): C 173.534 173.534 172.326 1.208 RESID 52 (G): CA 43.060 43.060 44.398 -1.338 RESID 53 (K): N 118.012 118.012 119.552 -1.540 RESID 53 (K): HA 4.155 4.155 4.454 -0.299 RESID 53 (K): C 176.818 176.818 176.191 0.627 RESID 53 (K): CA 56.478 56.478 56.116 0.362 RESID 53 (K): CB 33.117 33.117 33.364 -0.247 RESID 53 (K): H 8.132 8.132 8.173 -0.041 RESID 54 (G): N 109.836 109.836 108.019 1.817 RESID 54 (G): C 170.848 170.848 172.671 -1.823 RESID 54 (G): CA 46.701 46.701 44.791 1.910 RESID 54 (G): H 8.079 8.079 8.132 -0.053 RESID 55 (I): N 119.382 119.382 121.696 -2.314 RESID 55 (I): HA 4.956 4.956 4.642 0.314 RESID 55 (I): C 171.737 171.737 173.786 -2.049 RESID 55 (I): CA 57.059 57.059 60.380 -3.321 RESID 55 (I): CB 44.241 44.241 41.461 2.780 RESID 55 (I): H 8.661 8.661 8.278 0.383 RESID 56 (T): N 113.795 113.795 122.504 -8.709 RESID 56 (T): HA 5.607 5.607 4.766 0.841 RESID 56 (T): C 174.417 174.417 173.611 0.806 RESID 56 (T): CA 59.098 59.098 61.607 -2.509 RESID 56 (T): CB 72.153 72.153 70.233 1.920 RESID 56 (T): H 7.916 7.916 8.404 -0.488 RESID 57 (L): N 121.044 121.044 127.214 -6.170 RESID 57 (L): HA 5.311 5.311 4.922 0.389 RESID 57 (L): C 176.150 176.150 175.564 0.586 RESID 57 (L): CA 53.264 53.264 53.768 -0.504 RESID 57 (L): CB 45.901 45.901 45.335 0.566 RESID 57 (L): H 9.421 9.421 9.040 0.381 RESID 58 (S): N 119.548 119.548 119.040 0.508 RESID 58 (S): HA 4.734 4.734 4.461 0.273 RESID 58 (S): C 174.786 174.786 175.279 -0.493 RESID 58 (S): CA 56.948 56.948 57.901 -0.953 RESID 58 (S): CB 65.726 65.726 63.943 1.783 RESID 58 (S): H 9.771 9.771 9.521 0.250 RESID 59 (E): N 120.827 120.827 123.541 -2.714 RESID 59 (E): HA 4.319 4.319 4.202 0.117 RESID 59 (E): C 179.806 179.806 178.950 0.856 RESID 59 (E): CA 60.913 60.913 60.777 0.136 RESID 59 (E): CB 29.538 29.538 29.306 0.232 RESID 59 (E): H 9.394 9.394 8.993 0.401 RESID 60 (E): N 119.587 119.587 119.404 0.183 RESID 60 (E): HA 4.188 4.188 4.121 0.067 RESID 60 (E): C 179.686 179.686 178.829 0.857 RESID 60 (E): CA 60.279 60.279 59.554 0.724 RESID 60 (E): CB 29.559 29.559 28.753 0.806 RESID 60 (E): H 8.905 8.905 8.855 0.050 RESID 61 (E): N 120.145 120.145 119.936 0.209 RESID 61 (E): HA 4.037 4.037 4.104 -0.067 RESID 61 (E): C 178.530 178.530 178.932 -0.402 RESID 61 (E): CA 59.118 59.118 58.926 0.192 RESID 61 (E): CB 30.976 30.976 29.311 1.665 RESID 61 (E): H 8.013 8.013 8.422 -0.409 RESID 62 (F): N 119.925 119.925 120.648 -0.723 RESID 62 (F): HA 3.927 3.927 4.119 -0.192 RESID 62 (F): C 176.783 176.783 177.527 -0.744 RESID 62 (F): CA 61.827 61.827 61.358 0.469 RESID 62 (F): CB 40.216 40.216 38.993 1.223 RESID 62 (F): H 9.192 9.192 8.915 0.277 RESID 63 (G): N 104.854 104.854 107.687 -2.833 RESID 63 (G): C 176.854 176.854 175.967 0.887 RESID 63 (G): CA 47.178 47.178 47.510 -0.332 RESID 63 (G): H 8.316 8.316 8.724 -0.408 RESID 64 (V): N 123.719 123.719 122.800 0.919 RESID 64 (V): HA 3.663 3.663 3.718 -0.055 RESID 64 (V): C 177.644 177.644 177.807 -0.163 RESID 64 (V): CA 67.090 67.090 65.893 1.197 RESID 64 (V): CB 31.367 31.367 31.044 0.323 RESID 64 (V): H 7.759 7.759 7.816 -0.057 RESID 65 (L): N 120.099 120.099 121.206 -1.107 RESID 65 (L): HA 3.672 3.672 3.924 -0.252 RESID 65 (L): C 177.636 177.636 178.640 -1.004 RESID 65 (L): CA 58.552 58.552 58.366 0.186 RESID 65 (L): CB 41.358 41.358 41.732 -0.374 RESID 65 (L): H 7.660 7.660 7.851 -0.191 RESID 66 (L): N 115.733 115.733 118.460 -2.727 RESID 66 (L): HA 3.556 3.556 3.601 -0.045 RESID 66 (L): C 179.729 179.729 178.802 0.927 RESID 66 (L): CA 58.069 58.069 58.142 -0.073 RESID 66 (L): CB 41.625 41.625 41.002 0.624 RESID 66 (L): H 8.083 8.083 8.263 -0.180 RESID 67 (K): N 119.120 119.120 119.888 -0.768 RESID 67 (K): HA 3.965 3.965 3.792 0.173 RESID 67 (K): C 179.379 179.379 178.974 0.405 RESID 67 (K): CA 59.227 59.227 59.864 -0.637 RESID 67 (K): CB 32.737 32.737 32.219 0.517 RESID 67 (K): H 7.861 7.861 8.351 -0.490 RESID 68 (E): N 116.924 116.924 118.781 -1.857 RESID 68 (E): HA 4.409 4.409 4.070 0.339 RESID 68 (E): CA 57.712 57.712 58.880 -1.168 RESID 68 (E): CB 29.586 29.586 29.475 0.111 RESID 68 (E): H 8.319 8.319 7.760 0.559 RESID 69 (L): N 120.032 120.032 120.085 -0.053 RESID 69 (L): HA 4.107 4.107 3.944 0.163 RESID 69 (L): CA 57.563 57.563 57.528 0.035 RESID 69 (L): CB 41.373 41.373 41.538 -0.165 RESID 69 (L): H 8.233 8.233 8.501 -0.268 RESID 70 (G): N 105.472 105.472 105.484 -0.012 RESID 70 (G): C 174.986 174.986 175.611 -0.625 RESID 70 (G): CA 46.704 46.704 46.774 -0.070 RESID 70 (G): H 7.960 7.960 8.539 -0.579 RESID 71 (N): N 118.596 118.596 119.219 -0.623 RESID 71 (N): HA 4.681 4.681 4.944 -0.263 RESID 71 (N): C 176.412 176.412 177.812 -1.400 RESID 71 (N): CA 54.407 54.407 54.955 -0.547 RESID 71 (N): CB 38.729 38.729 38.828 -0.099 RESID 71 (N): H 7.857 7.857 7.724 0.133 RESID 72 (K): N 119.973 119.973 120.863 -0.890 RESID 72 (K): HA 4.282 4.282 4.108 0.174 RESID 72 (K): CA 57.338 57.338 58.340 -1.002 RESID 72 (K): CB 32.755 32.755 32.062 0.693 RESID 72 (K): H 8.100 8.100 8.012 0.088 RESID 73 (L): HA 4.281 4.281 4.312 -0.031 RESID 73 (L): CA 55.774 55.774 54.938 0.836 RESID 73 (L): CB 41.983 41.983 42.065 -0.082 N HA C CA CB H RESID 3 (D): ----- 0.113 -0.545 -1.080 0.308 ----- RESID 4 (K): 1.833 -0.155 0.069 1.468 1.516 0.318 RESID 5 (L): 0.071 0.035 -0.614 0.194 0.261 -0.039 RESID 6 (K): 1.375 -0.093 -0.755 -0.222 1.136 0.031 RESID 7 (F): 0.270 -0.143 -0.063 0.022 0.611 -0.578 RESID 8 (E): -0.017 -0.033 0.856 0.611 0.735 -0.416 RESID 9 (I): 0.522 -0.432 -0.691 0.749 -1.544 0.550 RESID 10 (I): 2.736 -0.158 -0.409 -1.536 -0.892 -0.329 RESID 11 (E): -0.028 -0.222 -0.164 0.276 1.785 -0.558 RESID 12 (E): 3.879 0.730 1.126 -2.382 0.113 -0.112 RESID 13 (L): 0.695 0.153 -1.252 2.098 -1.407 -0.782 RESID 14 (I): -2.724 0.103 0.860 0.837 2.934 0.061 RESID 15 (V): 3.326 -0.230 0.113 2.350 -0.603 0.332 RESID 16 (L): -1.283 -0.307 -1.267 0.810 -0.576 0.763 RESID 17 (S): -3.212 -0.054 0.037 -0.228 -0.916 -0.128 RESID 18 (E): -0.824 0.115 -0.762 0.376 2.485 -0.064 RESID 19 (N): 3.101 0.336 ----- -2.002 -0.247 0.490 RESID 20 (A): -1.701 0.050 1.011 0.699 -0.056 -0.021 RESID 21 (K): -0.716 0.170 -0.183 0.269 0.595 0.097 RESID 22 (G): 1.069 ----- 0.425 0.096 ----- 0.530 RESID 23 (W): 0.174 0.033 0.216 3.273 0.075 -0.044 RESID 24 (R): -6.290 0.621 -0.261 -0.021 3.685 -0.258 RESID 25 (K): -2.711 0.224 -0.013 -0.897 -0.837 0.005 RESID 26 (E): 2.160 0.147 0.772 0.199 -1.083 0.036 RESID 27 (L): -2.078 0.916 -0.387 -0.104 -0.313 -0.235 RESID 28 (N): -0.287 0.192 1.051 -0.263 1.049 1.185 RESID 29 (R): -4.568 0.198 0.876 0.281 0.664 -0.052 RESID 30 (V): 2.969 -0.921 0.257 2.129 1.627 0.507 RESID 31 (S): 5.317 -0.460 -1.190 -0.659 -0.025 -0.306 RESID 32 (W): 4.312 0.581 0.129 -2.088 1.772 -0.050 RESID 33 (N): 1.574 -0.140 -0.739 -0.034 0.953 0.988 RESID 34 (D): -1.673 -0.114 ----- 0.699 -0.604 1.008 RESID 35 (A): 0.673 -0.043 0.807 -1.044 -0.066 -0.139 RESID 36 (E): -1.488 -0.313 ----- 2.794 -2.260 0.625 RESID 37 (P): ----- -0.457 -0.093 0.721 0.084 ----- RESID 38 (K): -2.467 0.354 2.462 -0.704 0.826 -0.430 RESID 39 (Y): 2.023 0.062 0.988 2.821 -0.497 0.676 RESID 40 (D): 3.837 0.323 1.248 1.255 3.323 0.891 RESID 41 (I): 0.906 0.773 0.568 0.845 0.264 0.256 RESID 42 (R): -6.295 -0.033 ----- -0.120 -2.669 -0.245 RESID 43 (T): ----- 0.088 0.155 1.151 -1.126 ----- RESID 44 (W): -0.850 0.171 -1.008 0.429 2.076 0.310 RESID 45 (S): 1.118 -2.598 ----- -0.323 -1.527 -0.355 RESID 46 (P): ----- -0.331 ----- -0.717 -0.562 ----- RESID 47 (D): ----- -0.122 0.166 0.450 -0.655 ----- RESID 48 (H): -5.538 -0.552 ----- 2.826 -2.154 0.053 RESID 49 (E): -2.303 0.069 0.186 0.204 -0.539 -0.925 RESID 50 (K): 0.097 -0.071 ----- 0.047 0.016 0.079 RESID 51 (M): ----- 0.447 ----- 1.124 -1.149 ----- RESID 52 (G): ----- ----- 1.208 -1.338 ----- ----- RESID 53 (K): -1.540 -0.299 0.627 0.362 -0.247 -0.041 RESID 54 (G): 1.817 ----- -1.823 1.910 ----- -0.053 RESID 55 (I): -2.314 0.314 -2.049 -3.321 2.780 0.383 RESID 56 (T): -8.709 0.841 0.806 -2.509 1.920 -0.488 RESID 57 (L): -6.170 0.389 0.586 -0.504 0.566 0.381 RESID 58 (S): 0.508 0.273 -0.493 -0.953 1.783 0.250 RESID 59 (E): -2.714 0.117 0.856 0.136 0.232 0.401 RESID 60 (E): 0.183 0.067 0.857 0.724 0.806 0.050 RESID 61 (E): 0.209 -0.067 -0.402 0.192 1.665 -0.409 RESID 62 (F): -0.723 -0.192 -0.744 0.469 1.223 0.277 RESID 63 (G): -2.833 ----- 0.887 -0.332 ----- -0.408 RESID 64 (V): 0.919 -0.055 -0.163 1.197 0.323 -0.057 RESID 65 (L): -1.107 -0.252 -1.004 0.186 -0.374 -0.191 RESID 66 (L): -2.727 -0.045 0.927 -0.073 0.624 -0.180 RESID 67 (K): -0.768 0.173 0.405 -0.637 0.517 -0.490 RESID 68 (E): -1.857 0.339 ----- -1.168 0.111 0.559 RESID 69 (L): -0.053 0.163 ----- 0.035 -0.165 -0.268 RESID 70 (G): -0.012 ----- -0.625 -0.070 ----- -0.579 RESID 71 (N): -0.623 -0.263 -1.400 -0.547 -0.099 0.133 RESID 72 (K): -0.890 0.174 ----- -1.002 0.693 0.088 RESID 73 (L): ----- -0.031 ----- 0.836 -0.082 ----- DATA CS_STAT_INFO N RMS: 2.742 ppm Count: 63 Average Difference: 0.515 +/- 2.715 ppm DATA CS_STAT_INFO HA RMS: 0.447 ppm Count: 77 Average Difference: -0.018 +/- 0.450 ppm DATA CS_STAT_INFO C RMS: 0.862 ppm Count: 58 Average Difference: -0.042 +/- 0.869 ppm DATA CS_STAT_INFO CA RMS: 1.248 ppm Count: 72 Average Difference: -0.162 +/- 1.247 ppm DATA CS_STAT_INFO CB RMS: 1.307 ppm Count: 67 Average Difference: -0.282 +/- 1.286 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 63 Average Difference: -0.049 +/- 0.444 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.074 4.074 4.541 -0.467 RESID 2 (A): CA 51.966 51.966 51.295 0.671 RESID 2 (A): CB 19.732 19.732 20.172 -0.440 RESID 3 (D): HA 4.632 4.632 4.501 0.131 RESID 3 (D): C 175.822 175.822 176.146 -0.324 RESID 3 (D): CA 54.440 54.440 55.387 -0.947 RESID 3 (D): CB 41.577 41.577 41.286 0.291 RESID 4 (K): N 121.655 121.655 119.708 1.947 RESID 4 (K): HA 4.379 4.379 4.529 -0.150 RESID 4 (K): C 176.011 176.011 175.333 0.678 RESID 4 (K): CA 56.213 56.213 55.168 1.045 RESID 4 (K): CB 33.407 33.407 32.126 1.281 RESID 4 (K): H 8.394 8.394 7.947 0.447 RESID 5 (L): N 125.369 125.369 125.188 0.181 RESID 5 (L): HA 4.351 4.351 4.369 -0.018 RESID 5 (L): C 175.682 175.682 176.651 -0.969 RESID 5 (L): CA 55.117 55.117 54.703 0.415 RESID 5 (L): CB 43.197 43.197 42.835 0.362 RESID 5 (L): H 8.136 8.136 8.282 -0.146 RESID 6 (K): N 126.844 126.844 127.081 -0.237 RESID 6 (K): HA 4.451 4.451 4.403 0.048 RESID 6 (K): C 174.665 174.665 175.396 -0.731 RESID 6 (K): CA 55.974 55.974 56.653 -0.679 RESID 6 (K): CB 34.386 34.386 33.141 1.245 RESID 6 (K): H 8.615 8.615 8.623 -0.008 RESID 7 (F): N 119.818 119.818 120.079 -0.261 RESID 7 (F): HA 5.343 5.343 5.493 -0.150 RESID 7 (F): C 173.569 173.569 173.849 -0.280 RESID 7 (F): CA 55.813 55.813 55.814 -0.001 RESID 7 (F): CB 42.975 42.975 42.865 0.110 RESID 7 (F): H 7.734 7.734 8.021 -0.287 RESID 8 (E): N 119.165 119.165 120.415 -1.250 RESID 8 (E): HA 4.158 4.158 4.421 -0.263 RESID 8 (E): C 175.026 175.026 175.030 -0.004 RESID 8 (E): CA 55.221 55.221 54.634 0.587 RESID 8 (E): CB 33.699 33.699 33.273 0.426 RESID 8 (E): H 8.295 8.295 8.496 -0.201 RESID 9 (I): N 127.619 127.619 127.744 -0.125 RESID 9 (I): HA 3.768 3.768 4.162 -0.394 RESID 9 (I): C 174.902 174.902 175.964 -1.062 RESID 9 (I): CA 62.505 62.505 61.995 0.510 RESID 9 (I): CB 36.094 36.094 37.309 -1.215 RESID 9 (I): H 9.157 9.157 8.643 0.514 RESID 10 (I): N 131.245 131.245 128.550 2.695 RESID 10 (I): HA 3.861 3.861 3.999 -0.138 RESID 10 (I): C 176.247 176.247 176.723 -0.476 RESID 10 (I): CA 60.554 60.554 62.217 -1.663 RESID 10 (I): CB 37.406 37.406 38.152 -0.746 RESID 10 (I): H 8.428 8.428 8.793 -0.365 RESID 11 (E): N 117.669 117.669 117.422 0.247 RESID 11 (E): HA 4.315 4.315 4.511 -0.196 RESID 11 (E): C 174.155 174.155 174.342 -0.187 RESID 11 (E): CA 55.755 55.755 55.627 0.128 RESID 11 (E): CB 34.386 34.386 32.395 1.991 RESID 11 (E): H 7.551 7.551 7.931 -0.380 RESID 12 (E): N 128.587 128.587 124.684 3.903 RESID 12 (E): HA 5.214 5.214 4.447 0.767 RESID 12 (E): C 176.877 176.877 175.580 1.297 RESID 12 (E): CA 54.801 54.801 57.567 -2.766 RESID 12 (E): CB 30.137 30.137 30.049 0.087 RESID 12 (E): H 8.762 8.762 8.854 -0.092 RESID 13 (L): N 122.508 122.508 121.689 0.819 RESID 13 (L): HA 4.872 4.872 4.642 0.230 RESID 13 (L): C 176.060 176.060 177.258 -1.198 RESID 13 (L): CA 57.372 57.372 55.352 2.020 RESID 13 (L): CB 42.284 42.284 43.680 -1.396 RESID 13 (L): H 8.058 8.058 8.729 -0.671 RESID 14 (I): N 115.422 115.422 118.063 -2.641 RESID 14 (I): HA 4.553 4.553 4.464 0.089 RESID 14 (I): C 174.893 174.893 174.147 0.746 RESID 14 (I): CA 60.586 60.586 59.642 0.945 RESID 14 (I): CB 44.329 44.329 41.349 2.980 RESID 14 (I): H 8.450 8.450 8.400 0.050 RESID 15 (V): N 129.108 129.108 126.655 2.453 RESID 15 (V): HA 4.196 4.196 4.416 -0.220 RESID 15 (V): C 175.180 175.180 175.137 0.043 RESID 15 (V): CA 63.288 63.288 60.632 2.656 RESID 15 (V): CB 32.117 32.117 33.312 -1.195 RESID 15 (V): H 8.867 8.867 8.463 0.404 RESID 16 (L): N 127.846 127.846 129.690 -1.844 RESID 16 (L): HA 4.317 4.317 4.639 -0.322 RESID 16 (L): C 176.070 176.070 176.880 -0.810 RESID 16 (L): CA 57.252 57.252 55.753 1.499 RESID 16 (L): CB 42.035 42.035 42.667 -0.632 RESID 16 (L): H 9.555 9.555 8.961 0.594 RESID 17 (S): N 107.073 107.073 110.649 -3.576 RESID 17 (S): HA 4.540 4.540 4.639 -0.099 RESID 17 (S): C 172.277 172.277 172.251 0.026 RESID 17 (S): CA 57.882 57.882 57.989 -0.107 RESID 17 (S): CB 64.046 64.046 65.203 -1.157 RESID 17 (S): H 7.699 7.699 7.919 -0.220 RESID 18 (E): N 119.235 119.235 119.905 -0.670 RESID 18 (E): HA 5.143 5.143 5.071 0.072 RESID 18 (E): C 175.469 175.469 176.372 -0.903 RESID 18 (E): CA 55.248 55.248 55.231 0.017 RESID 18 (E): CB 33.454 33.454 31.102 2.352 RESID 18 (E): H 8.437 8.437 8.484 -0.047 RESID 19 (N): N 123.988 123.988 122.565 1.423 RESID 19 (N): HA 5.097 5.097 4.720 0.377 RESID 19 (N): CA 50.916 50.916 53.215 -2.300 RESID 19 (N): CB 39.482 39.482 39.015 0.467 RESID 19 (N): H 8.779 8.779 8.504 0.275 RESID 20 (A): N 120.854 120.854 122.174 -1.320 RESID 20 (A): HA 4.239 4.239 4.129 0.110 RESID 20 (A): C 179.032 179.032 177.957 1.075 RESID 20 (A): CA 54.924 54.924 54.391 0.533 RESID 20 (A): CB 18.621 18.621 18.541 0.080 RESID 20 (A): H 8.616 8.616 8.586 0.030 RESID 21 (K): N 115.771 115.771 116.427 -0.656 RESID 21 (K): HA 4.497 4.497 4.229 0.268 RESID 21 (K): C 176.615 176.615 176.824 -0.209 RESID 21 (K): CA 55.503 55.503 55.220 0.283 RESID 21 (K): CB 32.742 32.742 31.652 1.090 RESID 21 (K): H 7.767 7.767 7.706 0.061 RESID 22 (G): N 107.695 107.695 106.877 0.818 RESID 22 (G): C 174.843 174.843 173.886 0.957 RESID 22 (G): CA 45.297 45.297 45.278 0.019 RESID 22 (G): H 8.317 8.317 7.917 0.400 RESID 23 (W): N 121.316 121.316 120.948 0.368 RESID 23 (W): HA 4.815 4.815 4.824 -0.009 RESID 23 (W): C 176.754 176.754 176.341 0.413 RESID 23 (W): CA 58.291 58.291 55.073 3.218 RESID 23 (W): CB 28.127 28.127 28.096 0.031 RESID 23 (W): H 7.983 7.983 7.997 -0.014 RESID 24 (R): N 120.789 120.789 126.861 -6.072 RESID 24 (R): HA 5.496 5.496 5.070 0.426 RESID 24 (R): C 175.831 175.831 176.102 -0.271 RESID 24 (R): CA 54.755 54.755 54.270 0.485 RESID 24 (R): CB 33.735 33.735 30.251 3.484 RESID 24 (R): H 9.046 9.046 9.445 -0.399 RESID 25 (K): N 126.507 126.507 129.198 -2.691 RESID 25 (K): HA 5.081 5.081 4.911 0.170 RESID 25 (K): C 175.648 175.648 175.696 -0.048 RESID 25 (K): CA 56.071 56.071 56.952 -0.881 RESID 25 (K): CB 32.214 32.214 32.951 -0.737 RESID 25 (K): H 8.526 8.526 8.418 0.108 RESID 26 (E): N 126.009 126.009 123.987 2.022 RESID 26 (E): HA 5.275 5.275 5.139 0.136 RESID 26 (E): C 174.894 174.894 174.247 0.647 RESID 26 (E): CA 55.271 55.271 55.100 0.171 RESID 26 (E): CB 33.781 33.781 34.604 -0.823 RESID 26 (E): H 9.125 9.125 9.251 -0.126 RESID 27 (L): N 121.930 121.930 125.401 -3.471 RESID 27 (L): HA 5.788 5.788 4.870 0.918 RESID 27 (L): C 173.941 173.941 174.396 -0.455 RESID 27 (L): CA 53.859 53.859 53.831 0.028 RESID 27 (L): CB 44.020 44.020 44.045 -0.025 RESID 27 (L): H 8.938 8.938 9.111 -0.173 RESID 28 (N): N 124.630 124.630 125.082 -0.452 RESID 28 (N): HA 5.411 5.411 5.216 0.195 RESID 28 (N): C 174.366 174.366 173.315 1.051 RESID 28 (N): CA 52.063 52.063 52.236 -0.173 RESID 28 (N): CB 44.430 44.430 43.274 1.156 RESID 28 (N): H 9.345 9.345 8.217 1.128 RESID 29 (R): N 118.443 118.443 122.659 -4.216 RESID 29 (R): HA 5.058 5.058 4.832 0.226 RESID 29 (R): C 175.779 175.779 174.785 0.994 RESID 29 (R): CA 56.091 56.091 55.688 0.403 RESID 29 (R): CB 31.710 31.710 31.116 0.594 RESID 29 (R): H 9.109 9.109 9.004 0.105 RESID 30 (V): N 124.605 124.605 121.431 3.174 RESID 30 (V): HA 4.535 4.535 5.366 -0.831 RESID 30 (V): C 174.775 174.775 174.449 0.326 RESID 30 (V): CA 60.921 60.921 58.918 2.003 RESID 30 (V): CB 37.790 37.790 36.143 1.647 RESID 30 (V): H 9.054 9.054 8.607 0.447 RESID 31 (S): N 120.794 120.794 115.422 5.372 RESID 31 (S): HA 4.652 4.652 5.134 -0.482 RESID 31 (S): C 174.214 174.214 175.550 -1.336 RESID 31 (S): CA 56.279 56.279 56.878 -0.599 RESID 31 (S): CB 64.128 64.128 64.324 -0.196 RESID 31 (S): H 8.667 8.667 8.838 -0.171 RESID 32 (W): N 132.303 132.303 127.906 4.397 RESID 32 (W): HA 5.105 5.105 4.547 0.558 RESID 32 (W): C 177.276 177.276 177.166 0.110 RESID 32 (W): CA 56.198 56.198 58.048 -1.850 RESID 32 (W): CB 29.968 29.968 27.931 2.037 RESID 32 (W): H 9.282 9.282 9.185 0.097 RESID 33 (N): N 124.979 124.979 123.398 1.581 RESID 33 (N): HA 4.257 4.257 4.391 -0.134 RESID 33 (N): C 174.030 174.030 174.785 -0.755 RESID 33 (N): CA 54.709 54.709 54.805 -0.096 RESID 33 (N): CB 37.921 37.921 36.998 0.923 RESID 33 (N): H 9.813 9.813 8.833 0.980 RESID 34 (D): N 111.880 111.880 113.594 -1.714 RESID 34 (D): HA 4.126 4.126 4.248 -0.122 RESID 34 (D): CA 56.130 56.130 55.410 0.720 RESID 34 (D): CB 39.760 39.760 40.373 -0.613 RESID 34 (D): H 9.251 9.251 8.247 1.004 RESID 35 (A): N 121.811 121.811 121.594 0.217 RESID 35 (A): HA 4.477 4.477 4.448 0.029 RESID 35 (A): C 177.778 177.778 177.183 0.595 RESID 35 (A): CA 51.528 51.528 52.805 -1.277 RESID 35 (A): CB 20.445 20.445 20.331 0.114 RESID 35 (A): H 7.625 7.625 7.802 -0.177 RESID 36 (E): N 121.068 121.068 121.635 -0.567 RESID 36 (E): HA 4.390 4.390 4.759 -0.369 RESID 36 (E): CA 55.276 55.276 52.106 3.170 RESID 36 (E): CB 28.575 28.575 31.202 -2.627 RESID 36 (E): H 8.658 8.658 8.085 0.573 RESID 37 (P): HA 4.289 4.289 4.677 -0.388 RESID 37 (P): C 175.799 175.799 175.766 0.033 RESID 37 (P): CA 63.105 63.105 62.316 0.789 RESID 37 (P): CB 32.076 32.076 31.749 0.327 RESID 38 (K): N 120.881 120.881 122.871 -1.990 RESID 38 (K): HA 4.700 4.700 4.333 0.367 RESID 38 (K): C 176.906 176.906 174.723 2.183 RESID 38 (K): CA 54.399 54.399 54.299 0.100 RESID 38 (K): CB 37.217 37.217 36.393 0.824 RESID 38 (K): H 8.316 8.316 8.799 -0.483 RESID 39 (Y): N 119.792 119.792 118.438 1.354 RESID 39 (Y): HA 4.636 4.636 4.629 0.007 RESID 39 (Y): C 175.834 175.834 174.779 1.055 RESID 39 (Y): CA 60.228 60.228 57.419 2.809 RESID 39 (Y): CB 38.683 38.683 39.050 -0.367 RESID 39 (Y): H 8.508 8.508 7.809 0.699 RESID 40 (D): N 126.502 126.502 123.023 3.479 RESID 40 (D): HA 5.597 5.597 5.354 0.243 RESID 40 (D): C 175.283 175.283 174.054 1.229 RESID 40 (D): CA 55.053 55.053 53.583 1.470 RESID 40 (D): CB 48.656 48.656 45.468 3.188 RESID 40 (D): H 9.219 9.219 8.383 0.836 RESID 41 (I): N 125.910 125.910 124.916 0.994 RESID 41 (I): HA 5.722 5.722 5.031 0.691 RESID 41 (I): C 174.167 174.167 173.603 0.564 RESID 41 (I): CA 60.734 60.734 59.734 1.000 RESID 41 (I): CB 40.198 40.198 39.942 0.256 RESID 41 (I): H 8.972 8.972 8.665 0.307 RESID 42 (R): N 120.300 120.300 127.154 -6.854 RESID 42 (R): HA 4.716 4.716 4.817 -0.101 RESID 42 (R): CA 54.826 54.826 54.881 -0.055 RESID 42 (R): CB 32.665 32.665 35.266 -2.601 RESID 42 (R): H 8.320 8.320 8.689 -0.369 RESID 43 (T): HA 5.585 5.585 5.486 0.099 RESID 43 (T): C 173.294 173.294 173.066 0.228 RESID 43 (T): CA 60.847 60.847 59.295 1.552 RESID 43 (T): CB 69.961 69.961 70.942 -0.981 RESID 44 (W): N 122.747 122.747 124.026 -1.279 RESID 44 (W): HA 4.945 4.945 4.829 0.116 RESID 44 (W): C 175.056 175.056 176.204 -1.148 RESID 44 (W): CA 56.107 56.107 55.583 0.524 RESID 44 (W): CB 34.506 34.506 32.324 2.182 RESID 44 (W): H 9.180 9.180 8.934 0.246 RESID 45 (S): N 117.385 117.385 117.178 0.207 RESID 45 (S): HA 2.300 2.300 4.753 -2.453 RESID 45 (S): CA 56.481 56.481 58.241 -1.760 RESID 45 (S): CB 60.743 60.743 62.470 -1.727 RESID 45 (S): H 7.879 7.879 8.451 -0.572 RESID 46 (P): HA 4.104 4.104 4.467 -0.363 RESID 46 (P): CA 64.990 64.990 65.541 -0.551 RESID 46 (P): CB 31.272 31.272 31.918 -0.646 RESID 47 (D): HA 4.520 4.520 4.630 -0.110 RESID 47 (D): C 175.629 175.629 175.646 -0.017 RESID 47 (D): CA 53.453 53.453 53.038 0.415 RESID 47 (D): CB 40.239 40.239 40.926 -0.687 RESID 48 (H): N 111.320 111.320 115.442 -4.122 RESID 48 (H): HA 3.916 3.916 4.494 -0.578 RESID 48 (H): CA 60.347 60.347 57.485 2.862 RESID 48 (H): CB 25.499 25.499 28.621 -3.122 RESID 48 (H): H 8.269 8.269 8.265 0.004 RESID 49 (E): N 114.659 114.659 114.555 0.104 RESID 49 (E): HA 4.447 4.447 4.376 0.071 RESID 49 (E): C 176.394 176.394 176.518 -0.124 RESID 49 (E): CA 57.940 57.940 57.798 0.142 RESID 49 (E): CB 30.641 30.641 30.599 0.042 RESID 49 (E): H 7.381 7.381 8.720 -1.339 RESID 50 (K): N 118.126 118.126 118.343 -0.217 RESID 50 (K): HA 4.665 4.665 4.610 0.055 RESID 50 (K): CA 54.431 54.431 54.590 -0.159 RESID 50 (K): CB 36.543 36.543 36.341 0.202 RESID 50 (K): H 8.067 8.067 7.744 0.323 RESID 51 (M): HA 4.936 4.936 4.405 0.531 RESID 51 (M): CA 54.048 54.048 52.622 1.426 RESID 51 (M): CB 33.768 33.768 34.946 -1.178 RESID 52 (G): C 173.534 173.534 172.146 1.388 RESID 52 (G): CA 43.060 43.060 44.379 -1.319 RESID 53 (K): N 118.012 118.012 119.697 -1.685 RESID 53 (K): HA 4.155 4.155 4.493 -0.338 RESID 53 (K): C 176.818 176.818 176.111 0.707 RESID 53 (K): CA 56.478 56.478 56.074 0.404 RESID 53 (K): CB 33.117 33.117 33.399 -0.282 RESID 53 (K): H 8.132 8.132 8.187 -0.055 RESID 54 (G): N 109.836 109.836 108.496 1.340 RESID 54 (G): C 170.848 170.848 172.734 -1.886 RESID 54 (G): CA 46.701 46.701 44.834 1.867 RESID 54 (G): H 8.079 8.079 8.186 -0.107 RESID 55 (I): N 119.382 119.382 121.821 -2.439 RESID 55 (I): HA 4.956 4.956 4.636 0.320 RESID 55 (I): C 171.737 171.737 173.777 -2.040 RESID 55 (I): CA 57.059 57.059 60.333 -3.274 RESID 55 (I): CB 44.241 44.241 41.454 2.787 RESID 55 (I): H 8.661 8.661 8.285 0.376 RESID 56 (T): N 113.795 113.795 122.430 -8.635 RESID 56 (T): HA 5.607 5.607 4.906 0.701 RESID 56 (T): C 174.417 174.417 173.605 0.812 RESID 56 (T): CA 59.098 59.098 61.528 -2.430 RESID 56 (T): CB 72.153 72.153 70.344 1.809 RESID 56 (T): H 7.916 7.916 8.404 -0.488 RESID 57 (L): N 121.044 121.044 127.592 -6.548 RESID 57 (L): HA 5.311 5.311 4.949 0.362 RESID 57 (L): C 176.150 176.150 175.639 0.511 RESID 57 (L): CA 53.264 53.264 53.775 -0.511 RESID 57 (L): CB 45.901 45.901 45.130 0.771 RESID 57 (L): H 9.421 9.421 9.255 0.166 RESID 58 (S): N 119.548 119.548 117.926 1.622 RESID 58 (S): HA 4.734 4.734 4.560 0.174 RESID 58 (S): C 174.786 174.786 175.942 -1.156 RESID 58 (S): CA 56.948 56.948 57.817 -0.869 RESID 58 (S): CB 65.726 65.726 64.502 1.224 RESID 58 (S): H 9.771 9.771 9.479 0.292 RESID 59 (E): N 120.827 120.827 122.842 -2.015 RESID 59 (E): HA 4.319 4.319 4.217 0.102 RESID 59 (E): C 179.806 179.806 178.715 1.091 RESID 59 (E): CA 60.913 60.913 61.149 -0.236 RESID 59 (E): CB 29.538 29.538 29.347 0.191 RESID 59 (E): H 9.394 9.394 9.174 0.220 RESID 60 (E): N 119.587 119.587 119.711 -0.124 RESID 60 (E): HA 4.188 4.188 4.112 0.076 RESID 60 (E): C 179.686 179.686 178.829 0.857 RESID 60 (E): CA 60.279 60.279 59.534 0.745 RESID 60 (E): CB 29.559 29.559 28.723 0.837 RESID 60 (E): H 8.905 8.905 8.886 0.019 RESID 61 (E): N 120.145 120.145 119.856 0.289 RESID 61 (E): HA 4.037 4.037 4.108 -0.071 RESID 61 (E): C 178.530 178.530 178.887 -0.357 RESID 61 (E): CA 59.118 59.118 58.805 0.313 RESID 61 (E): CB 30.976 30.976 29.314 1.662 RESID 61 (E): H 8.013 8.013 8.402 -0.389 RESID 62 (F): N 119.925 119.925 120.764 -0.839 RESID 62 (F): HA 3.927 3.927 4.073 -0.146 RESID 62 (F): C 176.783 176.783 177.567 -0.784 RESID 62 (F): CA 61.827 61.827 61.491 0.336 RESID 62 (F): CB 40.216 40.216 38.906 1.310 RESID 62 (F): H 9.192 9.192 8.874 0.318 RESID 63 (G): N 104.854 104.854 107.306 -2.452 RESID 63 (G): C 176.854 176.854 176.057 0.797 RESID 63 (G): CA 47.178 47.178 47.458 -0.280 RESID 63 (G): H 8.316 8.316 8.645 -0.329 RESID 64 (V): N 123.719 123.719 122.887 0.832 RESID 64 (V): HA 3.663 3.663 3.711 -0.048 RESID 64 (V): C 177.644 177.644 177.818 -0.174 RESID 64 (V): CA 67.090 67.090 65.966 1.124 RESID 64 (V): CB 31.367 31.367 31.129 0.238 RESID 64 (V): H 7.759 7.759 7.665 0.094 RESID 65 (L): N 120.099 120.099 121.361 -1.262 RESID 65 (L): HA 3.672 3.672 3.916 -0.244 RESID 65 (L): C 177.636 177.636 178.682 -1.046 RESID 65 (L): CA 58.552 58.552 58.440 0.112 RESID 65 (L): CB 41.358 41.358 41.707 -0.349 RESID 65 (L): H 7.660 7.660 8.135 -0.475 RESID 66 (L): N 115.733 115.733 117.973 -2.240 RESID 66 (L): HA 3.556 3.556 3.644 -0.088 RESID 66 (L): C 179.729 179.729 178.825 0.904 RESID 66 (L): CA 58.069 58.069 58.023 0.046 RESID 66 (L): CB 41.625 41.625 40.954 0.671 RESID 66 (L): H 8.083 8.083 8.211 -0.128 RESID 67 (K): N 119.120 119.120 120.081 -0.961 RESID 67 (K): HA 3.965 3.965 3.811 0.154 RESID 67 (K): C 179.379 179.379 179.052 0.327 RESID 67 (K): CA 59.227 59.227 59.857 -0.630 RESID 67 (K): CB 32.737 32.737 32.225 0.512 RESID 67 (K): H 7.861 7.861 8.264 -0.403 RESID 68 (E): N 116.924 116.924 118.446 -1.522 RESID 68 (E): HA 4.409 4.409 4.140 0.269 RESID 68 (E): CA 57.712 57.712 58.625 -0.913 RESID 68 (E): CB 29.586 29.586 29.537 0.049 RESID 68 (E): H 8.319 8.319 7.793 0.526 RESID 69 (L): N 120.032 120.032 120.162 -0.130 RESID 69 (L): HA 4.107 4.107 3.940 0.167 RESID 69 (L): CA 57.563 57.563 57.550 0.013 RESID 69 (L): CB 41.373 41.373 41.541 -0.168 RESID 69 (L): H 8.233 8.233 8.481 -0.248 RESID 70 (G): N 105.472 105.472 105.254 0.218 RESID 70 (G): C 174.986 174.986 176.158 -1.172 RESID 70 (G): CA 46.704 46.704 46.747 -0.043 RESID 70 (G): H 7.960 7.960 8.581 -0.621 RESID 71 (N): N 118.596 118.596 119.838 -1.242 RESID 71 (N): HA 4.681 4.681 4.769 -0.088 RESID 71 (N): C 176.412 176.412 177.737 -1.325 RESID 71 (N): CA 54.407 54.407 55.343 -0.936 RESID 71 (N): CB 38.729 38.729 38.593 0.136 RESID 71 (N): H 7.857 7.857 7.741 0.116 RESID 72 (K): N 119.973 119.973 120.437 -0.464 RESID 72 (K): HA 4.282 4.282 4.141 0.141 RESID 72 (K): CA 57.338 57.338 57.963 -0.625 RESID 72 (K): CB 32.755 32.755 32.005 0.750 RESID 72 (K): H 8.100 8.100 8.098 0.002 RESID 73 (L): HA 4.281 4.281 4.335 -0.054 RESID 73 (L): CA 55.774 55.774 54.633 1.141 RESID 73 (L): CB 41.983 41.983 42.107 -0.124 N HA C CA CB H RESID 3 (D): ----- 0.131 -0.324 -0.947 0.291 ----- RESID 4 (K): 1.947 -0.150 0.678 1.045 1.281 0.447 RESID 5 (L): 0.181 -0.018 -0.969 0.415 0.362 -0.146 RESID 6 (K): -0.237 0.048 -0.731 -0.679 1.245 -0.008 RESID 7 (F): -0.261 -0.150 -0.280 -0.001 0.110 -0.287 RESID 8 (E): -1.250 -0.263 -0.004 0.587 0.426 -0.201 RESID 9 (I): -0.125 -0.394 -1.062 0.510 -1.215 0.514 RESID 10 (I): 2.695 -0.138 -0.476 -1.663 -0.746 -0.365 RESID 11 (E): 0.247 -0.196 -0.187 0.128 1.991 -0.380 RESID 12 (E): 3.903 0.767 1.297 -2.766 0.087 -0.092 RESID 13 (L): 0.819 0.230 -1.198 2.020 -1.396 -0.671 RESID 14 (I): -2.641 0.089 0.746 0.945 2.980 0.050 RESID 15 (V): 2.453 -0.220 0.043 2.656 -1.195 0.404 RESID 16 (L): -1.844 -0.322 -0.810 1.499 -0.632 0.594 RESID 17 (S): -3.576 -0.099 0.026 -0.107 -1.157 -0.220 RESID 18 (E): -0.670 0.072 -0.903 0.017 2.352 -0.047 RESID 19 (N): 1.423 0.377 ----- -2.300 0.467 0.275 RESID 20 (A): -1.320 0.110 1.075 0.533 0.080 0.030 RESID 21 (K): -0.656 0.268 -0.209 0.283 1.090 0.061 RESID 22 (G): 0.818 ----- 0.957 0.019 ----- 0.400 RESID 23 (W): 0.368 -0.009 0.413 3.218 0.031 -0.014 RESID 24 (R): -6.072 0.426 -0.271 0.485 3.484 -0.399 RESID 25 (K): -2.691 0.170 -0.048 -0.881 -0.737 0.108 RESID 26 (E): 2.022 0.136 0.647 0.171 -0.823 -0.126 RESID 27 (L): -3.471 0.918 -0.455 0.028 -0.025 -0.173 RESID 28 (N): -0.452 0.195 1.051 -0.173 1.156 1.128 RESID 29 (R): -4.216 0.226 0.994 0.403 0.594 0.105 RESID 30 (V): 3.174 -0.831 0.326 2.003 1.647 0.447 RESID 31 (S): 5.372 -0.482 -1.336 -0.599 -0.196 -0.171 RESID 32 (W): 4.397 0.558 0.110 -1.850 2.037 0.097 RESID 33 (N): 1.581 -0.134 -0.755 -0.096 0.923 0.980 RESID 34 (D): -1.714 -0.122 ----- 0.720 -0.613 1.004 RESID 35 (A): 0.217 0.029 0.595 -1.277 0.114 -0.177 RESID 36 (E): -0.567 -0.369 ----- 3.170 -2.627 0.573 RESID 37 (P): ----- -0.388 0.033 0.789 0.327 ----- RESID 38 (K): -1.990 0.367 2.183 0.100 0.824 -0.483 RESID 39 (Y): 1.354 0.007 1.055 2.809 -0.367 0.699 RESID 40 (D): 3.479 0.243 1.229 1.470 3.188 0.836 RESID 41 (I): 0.994 0.691 0.564 1.000 0.256 0.307 RESID 42 (R): -6.854 -0.101 ----- -0.055 -2.601 -0.369 RESID 43 (T): ----- 0.099 0.228 1.552 -0.981 ----- RESID 44 (W): -1.279 0.116 -1.148 0.524 2.182 0.246 RESID 45 (S): 0.207 -2.453 ----- -1.760 -1.727 -0.572 RESID 46 (P): ----- -0.363 ----- -0.551 -0.646 ----- RESID 47 (D): ----- -0.110 -0.017 0.415 -0.687 ----- RESID 48 (H): -4.122 -0.578 ----- 2.862 -3.122 0.004 RESID 49 (E): 0.104 0.071 -0.124 0.142 0.042 -1.339 RESID 50 (K): -0.217 0.055 ----- -0.159 0.202 0.323 RESID 51 (M): ----- 0.531 ----- 1.426 -1.178 ----- RESID 52 (G): ----- ----- 1.388 -1.319 ----- ----- RESID 53 (K): -1.685 -0.338 0.707 0.404 -0.282 -0.055 RESID 54 (G): 1.340 ----- -1.886 1.867 ----- -0.107 RESID 55 (I): -2.439 0.320 -2.040 -3.274 2.787 0.376 RESID 56 (T): -8.635 0.701 0.812 -2.430 1.809 -0.488 RESID 57 (L): -6.548 0.362 0.511 -0.511 0.771 0.166 RESID 58 (S): 1.622 0.174 -1.156 -0.869 1.224 0.292 RESID 59 (E): -2.015 0.102 1.091 -0.236 0.191 0.220 RESID 60 (E): -0.124 0.076 0.857 0.745 0.837 0.019 RESID 61 (E): 0.289 -0.071 -0.357 0.313 1.662 -0.389 RESID 62 (F): -0.839 -0.146 -0.784 0.336 1.310 0.318 RESID 63 (G): -2.452 ----- 0.797 -0.280 ----- -0.329 RESID 64 (V): 0.832 -0.048 -0.174 1.124 0.238 0.094 RESID 65 (L): -1.262 -0.244 -1.046 0.112 -0.349 -0.475 RESID 66 (L): -2.240 -0.088 0.904 0.046 0.671 -0.128 RESID 67 (K): -0.961 0.154 0.327 -0.630 0.512 -0.403 RESID 68 (E): -1.522 0.269 ----- -0.913 0.049 0.526 RESID 69 (L): -0.130 0.167 ----- 0.013 -0.168 -0.248 RESID 70 (G): 0.218 ----- -1.172 -0.043 ----- -0.621 RESID 71 (N): -1.242 -0.088 -1.325 -0.936 0.136 0.116 RESID 72 (K): -0.464 0.141 ----- -0.625 0.750 0.002 RESID 73 (L): ----- -0.054 ----- 1.141 -0.124 ----- DATA CS_STAT_INFO N RMS: 2.655 ppm Count: 63 Average Difference: 0.583 +/- 2.611 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 77 Average Difference: -0.015 +/- 0.432 ppm DATA CS_STAT_INFO C RMS: 0.896 ppm Count: 58 Average Difference: -0.007 +/- 0.904 ppm DATA CS_STAT_INFO CA RMS: 1.306 ppm Count: 72 Average Difference: -0.178 +/- 1.303 ppm DATA CS_STAT_INFO CB RMS: 1.335 ppm Count: 67 Average Difference: -0.279 +/- 1.316 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 63 Average Difference: -0.036 +/- 0.442 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.074 4.074 4.590 -0.516 RESID 2 (A): CA 51.966 51.966 51.629 0.337 RESID 2 (A): CB 19.732 19.732 19.784 -0.052 RESID 3 (D): HA 4.632 4.632 4.426 0.206 RESID 3 (D): C 175.822 175.822 176.343 -0.521 RESID 3 (D): CA 54.440 54.440 55.653 -1.213 RESID 3 (D): CB 41.577 41.577 41.326 0.251 RESID 4 (K): N 121.655 121.655 119.589 2.066 RESID 4 (K): HA 4.379 4.379 4.486 -0.107 RESID 4 (K): C 176.011 176.011 175.520 0.491 RESID 4 (K): CA 56.213 56.213 55.162 1.051 RESID 4 (K): CB 33.407 33.407 31.658 1.749 RESID 4 (K): H 8.394 8.394 7.965 0.429 RESID 5 (L): N 125.369 125.369 124.526 0.843 RESID 5 (L): HA 4.351 4.351 4.263 0.088 RESID 5 (L): C 175.682 175.682 176.911 -1.229 RESID 5 (L): CA 55.117 55.117 55.043 0.074 RESID 5 (L): CB 43.197 43.197 42.719 0.478 RESID 5 (L): H 8.136 8.136 8.123 0.013 RESID 6 (K): N 126.844 126.844 126.237 0.607 RESID 6 (K): HA 4.451 4.451 4.370 0.081 RESID 6 (K): C 174.665 174.665 175.668 -1.003 RESID 6 (K): CA 55.974 55.974 56.511 -0.537 RESID 6 (K): CB 34.386 34.386 32.902 1.484 RESID 6 (K): H 8.615 8.615 8.598 0.017 RESID 7 (F): N 119.818 119.818 118.936 0.882 RESID 7 (F): HA 5.343 5.343 5.542 -0.199 RESID 7 (F): C 173.569 173.569 173.701 -0.132 RESID 7 (F): CA 55.813 55.813 55.744 0.069 RESID 7 (F): CB 42.975 42.975 42.562 0.413 RESID 7 (F): H 7.734 7.734 8.144 -0.410 RESID 8 (E): N 119.165 119.165 119.392 -0.227 RESID 8 (E): HA 4.158 4.158 4.232 -0.074 RESID 8 (E): C 175.026 175.026 174.281 0.745 RESID 8 (E): CA 55.221 55.221 54.536 0.685 RESID 8 (E): CB 33.699 33.699 32.923 0.776 RESID 8 (E): H 8.295 8.295 8.788 -0.493 RESID 9 (I): N 127.619 127.619 127.772 -0.153 RESID 9 (I): HA 3.768 3.768 4.282 -0.514 RESID 9 (I): C 174.902 174.902 175.895 -0.993 RESID 9 (I): CA 62.505 62.505 62.498 0.007 RESID 9 (I): CB 36.094 36.094 37.593 -1.499 RESID 9 (I): H 9.157 9.157 8.703 0.454 RESID 10 (I): N 131.245 131.245 128.547 2.698 RESID 10 (I): HA 3.861 3.861 4.095 -0.234 RESID 10 (I): C 176.247 176.247 176.250 -0.003 RESID 10 (I): CA 60.554 60.554 62.090 -1.536 RESID 10 (I): CB 37.406 37.406 38.321 -0.915 RESID 10 (I): H 8.428 8.428 8.960 -0.532 RESID 11 (E): N 117.669 117.669 118.432 -0.763 RESID 11 (E): HA 4.315 4.315 4.474 -0.159 RESID 11 (E): C 174.155 174.155 174.403 -0.248 RESID 11 (E): CA 55.755 55.755 55.611 0.144 RESID 11 (E): CB 34.386 34.386 32.903 1.483 RESID 11 (E): H 7.551 7.551 7.848 -0.297 RESID 12 (E): N 128.587 128.587 124.236 4.351 RESID 12 (E): HA 5.214 5.214 4.562 0.652 RESID 12 (E): C 176.877 176.877 176.126 0.751 RESID 12 (E): CA 54.801 54.801 56.870 -2.069 RESID 12 (E): CB 30.137 30.137 30.473 -0.336 RESID 12 (E): H 8.762 8.762 8.771 -0.009 RESID 13 (L): N 122.508 122.508 123.910 -1.402 RESID 13 (L): HA 4.872 4.872 4.547 0.325 RESID 13 (L): C 176.060 176.060 177.137 -1.077 RESID 13 (L): CA 57.372 57.372 55.682 1.690 RESID 13 (L): CB 42.284 42.284 43.518 -1.234 RESID 13 (L): H 8.058 8.058 8.622 -0.564 RESID 14 (I): N 115.422 115.422 117.970 -2.548 RESID 14 (I): HA 4.553 4.553 4.433 0.120 RESID 14 (I): C 174.893 174.893 174.060 0.833 RESID 14 (I): CA 60.586 60.586 59.696 0.890 RESID 14 (I): CB 44.329 44.329 41.261 3.068 RESID 14 (I): H 8.450 8.450 8.428 0.022 RESID 15 (V): N 129.108 129.108 126.446 2.662 RESID 15 (V): HA 4.196 4.196 4.357 -0.161 RESID 15 (V): C 175.180 175.180 175.117 0.063 RESID 15 (V): CA 63.288 63.288 61.062 2.225 RESID 15 (V): CB 32.117 32.117 32.788 -0.671 RESID 15 (V): H 8.867 8.867 8.509 0.358 RESID 16 (L): N 127.846 127.846 129.657 -1.811 RESID 16 (L): HA 4.317 4.317 4.606 -0.289 RESID 16 (L): C 176.070 176.070 177.249 -1.179 RESID 16 (L): CA 57.252 57.252 56.337 0.915 RESID 16 (L): CB 42.035 42.035 42.693 -0.658 RESID 16 (L): H 9.555 9.555 8.943 0.612 RESID 17 (S): N 107.073 107.073 110.338 -3.265 RESID 17 (S): HA 4.540 4.540 4.584 -0.044 RESID 17 (S): C 172.277 172.277 172.231 0.046 RESID 17 (S): CA 57.882 57.882 58.132 -0.250 RESID 17 (S): CB 64.046 64.046 65.038 -0.992 RESID 17 (S): H 7.699 7.699 7.711 -0.012 RESID 18 (E): N 119.235 119.235 120.173 -0.938 RESID 18 (E): HA 5.143 5.143 5.254 -0.111 RESID 18 (E): C 175.469 175.469 176.212 -0.743 RESID 18 (E): CA 55.248 55.248 54.778 0.470 RESID 18 (E): CB 33.454 33.454 31.198 2.256 RESID 18 (E): H 8.437 8.437 8.498 -0.061 RESID 19 (N): N 123.988 123.988 121.031 2.957 RESID 19 (N): HA 5.097 5.097 4.783 0.314 RESID 19 (N): CA 50.916 50.916 52.825 -1.909 RESID 19 (N): CB 39.482 39.482 39.850 -0.368 RESID 19 (N): H 8.779 8.779 8.337 0.442 RESID 20 (A): N 120.854 120.854 122.528 -1.674 RESID 20 (A): HA 4.239 4.239 4.186 0.053 RESID 20 (A): C 179.032 179.032 178.198 0.834 RESID 20 (A): CA 54.924 54.924 54.203 0.721 RESID 20 (A): CB 18.621 18.621 18.672 -0.051 RESID 20 (A): H 8.616 8.616 8.651 -0.035 RESID 21 (K): N 115.771 115.771 116.734 -0.963 RESID 21 (K): HA 4.497 4.497 4.225 0.272 RESID 21 (K): C 176.615 176.615 176.783 -0.168 RESID 21 (K): CA 55.503 55.503 55.534 -0.031 RESID 21 (K): CB 32.742 32.742 32.126 0.616 RESID 21 (K): H 7.767 7.767 7.692 0.075 RESID 22 (G): N 107.695 107.695 106.846 0.849 RESID 22 (G): C 174.843 174.843 173.939 0.904 RESID 22 (G): CA 45.297 45.297 45.275 0.022 RESID 22 (G): H 8.317 8.317 7.891 0.426 RESID 23 (W): N 121.316 121.316 121.001 0.315 RESID 23 (W): HA 4.815 4.815 4.956 -0.141 RESID 23 (W): C 176.754 176.754 176.502 0.252 RESID 23 (W): CA 58.291 58.291 55.068 3.224 RESID 23 (W): CB 28.127 28.127 28.159 -0.032 RESID 23 (W): H 7.983 7.983 7.993 -0.010 RESID 24 (R): N 120.789 120.789 127.012 -6.223 RESID 24 (R): HA 5.496 5.496 4.757 0.739 RESID 24 (R): C 175.831 175.831 176.003 -0.172 RESID 24 (R): CA 54.755 54.755 54.861 -0.106 RESID 24 (R): CB 33.735 33.735 30.175 3.560 RESID 24 (R): H 9.046 9.046 9.333 -0.287 RESID 25 (K): N 126.507 126.507 129.352 -2.845 RESID 25 (K): HA 5.081 5.081 4.782 0.299 RESID 25 (K): C 175.648 175.648 175.521 0.127 RESID 25 (K): CA 56.071 56.071 56.595 -0.524 RESID 25 (K): CB 32.214 32.214 32.504 -0.290 RESID 25 (K): H 8.526 8.526 9.177 -0.651 RESID 26 (E): N 126.009 126.009 124.168 1.841 RESID 26 (E): HA 5.275 5.275 5.096 0.179 RESID 26 (E): C 174.894 174.894 173.977 0.917 RESID 26 (E): CA 55.271 55.271 54.991 0.280 RESID 26 (E): CB 33.781 33.781 34.629 -0.848 RESID 26 (E): H 9.125 9.125 8.746 0.379 RESID 27 (L): N 121.930 121.930 124.559 -2.629 RESID 27 (L): HA 5.788 5.788 5.019 0.769 RESID 27 (L): C 173.941 173.941 174.260 -0.319 RESID 27 (L): CA 53.859 53.859 53.873 -0.014 RESID 27 (L): CB 44.020 44.020 44.332 -0.312 RESID 27 (L): H 8.938 8.938 9.112 -0.174 RESID 28 (N): N 124.630 124.630 124.650 -0.020 RESID 28 (N): HA 5.411 5.411 5.201 0.210 RESID 28 (N): C 174.366 174.366 173.136 1.230 RESID 28 (N): CA 52.063 52.063 52.186 -0.123 RESID 28 (N): CB 44.430 44.430 43.285 1.145 RESID 28 (N): H 9.345 9.345 8.569 0.776 RESID 29 (R): N 118.443 118.443 121.885 -3.442 RESID 29 (R): HA 5.058 5.058 4.974 0.084 RESID 29 (R): C 175.779 175.779 174.563 1.216 RESID 29 (R): CA 56.091 56.091 55.588 0.503 RESID 29 (R): CB 31.710 31.710 31.160 0.550 RESID 29 (R): H 9.109 9.109 9.036 0.073 RESID 30 (V): N 124.605 124.605 122.290 2.315 RESID 30 (V): HA 4.535 4.535 5.384 -0.849 RESID 30 (V): C 174.775 174.775 174.412 0.363 RESID 30 (V): CA 60.921 60.921 59.273 1.648 RESID 30 (V): CB 37.790 37.790 36.265 1.525 RESID 30 (V): H 9.054 9.054 8.916 0.138 RESID 31 (S): N 120.794 120.794 115.598 5.196 RESID 31 (S): HA 4.652 4.652 5.129 -0.477 RESID 31 (S): C 174.214 174.214 175.374 -1.160 RESID 31 (S): CA 56.279 56.279 57.164 -0.885 RESID 31 (S): CB 64.128 64.128 64.020 0.107 RESID 31 (S): H 8.667 8.667 8.881 -0.214 RESID 32 (W): N 132.303 132.303 127.886 4.417 RESID 32 (W): HA 5.105 5.105 4.531 0.574 RESID 32 (W): C 177.276 177.276 177.129 0.147 RESID 32 (W): CA 56.198 56.198 57.972 -1.774 RESID 32 (W): CB 29.968 29.968 27.983 1.985 RESID 32 (W): H 9.282 9.282 9.148 0.134 RESID 33 (N): N 124.979 124.979 123.783 1.196 RESID 33 (N): HA 4.257 4.257 4.374 -0.117 RESID 33 (N): C 174.030 174.030 174.733 -0.703 RESID 33 (N): CA 54.709 54.709 54.756 -0.047 RESID 33 (N): CB 37.921 37.921 36.978 0.943 RESID 33 (N): H 9.813 9.813 8.839 0.974 RESID 34 (D): N 111.880 111.880 113.384 -1.504 RESID 34 (D): HA 4.126 4.126 4.236 -0.110 RESID 34 (D): CA 56.130 56.130 55.487 0.643 RESID 34 (D): CB 39.760 39.760 40.274 -0.514 RESID 34 (D): H 9.251 9.251 8.253 0.998 RESID 35 (A): N 121.811 121.811 121.522 0.289 RESID 35 (A): HA 4.477 4.477 4.439 0.038 RESID 35 (A): C 177.778 177.778 177.031 0.747 RESID 35 (A): CA 51.528 51.528 52.599 -1.071 RESID 35 (A): CB 20.445 20.445 20.195 0.250 RESID 35 (A): H 7.625 7.625 7.689 -0.064 RESID 36 (E): N 121.068 121.068 121.378 -0.310 RESID 36 (E): HA 4.390 4.390 4.660 -0.270 RESID 36 (E): CA 55.276 55.276 52.247 3.029 RESID 36 (E): CB 28.575 28.575 30.777 -2.202 RESID 36 (E): H 8.658 8.658 8.477 0.181 RESID 37 (P): HA 4.289 4.289 4.615 -0.326 RESID 37 (P): C 175.799 175.799 175.884 -0.085 RESID 37 (P): CA 63.105 63.105 62.263 0.842 RESID 37 (P): CB 32.076 32.076 31.889 0.188 RESID 38 (K): N 120.881 120.881 123.186 -2.305 RESID 38 (K): HA 4.700 4.700 4.283 0.417 RESID 38 (K): C 176.906 176.906 174.646 2.260 RESID 38 (K): CA 54.399 54.399 54.263 0.136 RESID 38 (K): CB 37.217 37.217 36.582 0.635 RESID 38 (K): H 8.316 8.316 8.798 -0.482 RESID 39 (Y): N 119.792 119.792 118.563 1.229 RESID 39 (Y): HA 4.636 4.636 4.913 -0.277 RESID 39 (Y): C 175.834 175.834 174.927 0.907 RESID 39 (Y): CA 60.228 60.228 56.928 3.300 RESID 39 (Y): CB 38.683 38.683 39.066 -0.383 RESID 39 (Y): H 8.508 8.508 7.617 0.891 RESID 40 (D): N 126.502 126.502 122.764 3.738 RESID 40 (D): HA 5.597 5.597 5.348 0.249 RESID 40 (D): C 175.283 175.283 174.109 1.174 RESID 40 (D): CA 55.053 55.053 53.473 1.580 RESID 40 (D): CB 48.656 48.656 45.544 3.112 RESID 40 (D): H 9.219 9.219 9.083 0.136 RESID 41 (I): N 125.910 125.910 124.922 0.988 RESID 41 (I): HA 5.722 5.722 5.042 0.680 RESID 41 (I): C 174.167 174.167 173.583 0.584 RESID 41 (I): CA 60.734 60.734 59.743 0.991 RESID 41 (I): CB 40.198 40.198 40.006 0.192 RESID 41 (I): H 8.972 8.972 8.662 0.310 RESID 42 (R): N 120.300 120.300 127.393 -7.093 RESID 42 (R): HA 4.716 4.716 4.843 -0.127 RESID 42 (R): CA 54.826 54.826 54.903 -0.077 RESID 42 (R): CB 32.665 32.665 35.644 -2.978 RESID 42 (R): H 8.320 8.320 8.825 -0.505 RESID 43 (T): HA 5.585 5.585 5.520 0.065 RESID 43 (T): C 173.294 173.294 173.838 -0.544 RESID 43 (T): CA 60.847 60.847 61.283 -0.437 RESID 43 (T): CB 69.961 69.961 70.002 -0.041 RESID 44 (W): N 122.747 122.747 124.719 -1.972 RESID 44 (W): HA 4.945 4.945 4.780 0.165 RESID 44 (W): C 175.056 175.056 176.003 -0.947 RESID 44 (W): CA 56.107 56.107 55.676 0.431 RESID 44 (W): CB 34.506 34.506 32.034 2.472 RESID 44 (W): H 9.180 9.180 9.092 0.088 RESID 45 (S): N 117.385 117.385 116.625 0.760 RESID 45 (S): HA 2.300 2.300 4.872 -2.572 RESID 45 (S): CA 56.481 56.481 56.802 -0.321 RESID 45 (S): CB 60.743 60.743 61.953 -1.210 RESID 45 (S): H 7.879 7.879 8.369 -0.490 RESID 46 (P): HA 4.104 4.104 4.352 -0.248 RESID 46 (P): CA 64.990 64.990 65.619 -0.629 RESID 46 (P): CB 31.272 31.272 31.861 -0.589 RESID 47 (D): HA 4.520 4.520 4.556 -0.036 RESID 47 (D): C 175.629 175.629 175.331 0.298 RESID 47 (D): CA 53.453 53.453 52.888 0.565 RESID 47 (D): CB 40.239 40.239 40.877 -0.638 RESID 48 (H): N 111.320 111.320 115.289 -3.969 RESID 48 (H): HA 3.916 3.916 4.477 -0.561 RESID 48 (H): CA 60.347 60.347 56.874 3.473 RESID 48 (H): CB 25.499 25.499 28.555 -3.056 RESID 48 (H): H 8.269 8.269 8.068 0.201 RESID 49 (E): N 114.659 114.659 115.172 -0.513 RESID 49 (E): HA 4.447 4.447 4.207 0.240 RESID 49 (E): C 176.394 176.394 176.872 -0.478 RESID 49 (E): CA 57.940 57.940 58.016 -0.076 RESID 49 (E): CB 30.641 30.641 30.212 0.429 RESID 49 (E): H 7.381 7.381 8.696 -1.315 RESID 50 (K): N 118.126 118.126 116.559 1.567 RESID 50 (K): HA 4.665 4.665 4.414 0.251 RESID 50 (K): CA 54.431 54.431 54.653 -0.222 RESID 50 (K): CB 36.543 36.543 36.615 -0.072 RESID 50 (K): H 8.067 8.067 7.667 0.400 RESID 51 (M): HA 4.936 4.936 4.178 0.758 RESID 51 (M): CA 54.048 54.048 52.707 1.341 RESID 51 (M): CB 33.768 33.768 34.760 -0.992 RESID 52 (G): C 173.534 173.534 172.125 1.409 RESID 52 (G): CA 43.060 43.060 44.399 -1.339 RESID 53 (K): N 118.012 118.012 119.977 -1.965 RESID 53 (K): HA 4.155 4.155 4.511 -0.356 RESID 53 (K): C 176.818 176.818 175.933 0.885 RESID 53 (K): CA 56.478 56.478 56.135 0.343 RESID 53 (K): CB 33.117 33.117 33.478 -0.361 RESID 53 (K): H 8.132 8.132 8.277 -0.145 RESID 54 (G): N 109.836 109.836 109.520 0.316 RESID 54 (G): C 170.848 170.848 172.988 -2.140 RESID 54 (G): CA 46.701 46.701 44.650 2.051 RESID 54 (G): H 8.079 8.079 8.255 -0.176 RESID 55 (I): N 119.382 119.382 119.992 -0.610 RESID 55 (I): HA 4.956 4.956 4.600 0.356 RESID 55 (I): C 171.737 171.737 173.448 -1.711 RESID 55 (I): CA 57.059 57.059 60.664 -3.606 RESID 55 (I): CB 44.241 44.241 41.802 2.439 RESID 55 (I): H 8.661 8.661 8.407 0.254 RESID 56 (T): N 113.795 113.795 122.462 -8.667 RESID 56 (T): HA 5.607 5.607 4.972 0.635 RESID 56 (T): C 174.417 174.417 173.812 0.605 RESID 56 (T): CA 59.098 59.098 61.867 -2.769 RESID 56 (T): CB 72.153 72.153 69.873 2.280 RESID 56 (T): H 7.916 7.916 8.330 -0.414 RESID 57 (L): N 121.044 121.044 127.305 -6.261 RESID 57 (L): HA 5.311 5.311 4.794 0.517 RESID 57 (L): C 176.150 176.150 175.541 0.609 RESID 57 (L): CA 53.264 53.264 53.855 -0.591 RESID 57 (L): CB 45.901 45.901 43.512 2.389 RESID 57 (L): H 9.421 9.421 9.187 0.234 RESID 58 (S): N 119.548 119.548 118.670 0.878 RESID 58 (S): HA 4.734 4.734 4.491 0.243 RESID 58 (S): C 174.786 174.786 175.722 -0.936 RESID 58 (S): CA 56.948 56.948 57.347 -0.399 RESID 58 (S): CB 65.726 65.726 64.875 0.851 RESID 58 (S): H 9.771 9.771 9.434 0.337 RESID 59 (E): N 120.827 120.827 122.232 -1.405 RESID 59 (E): HA 4.319 4.319 4.244 0.075 RESID 59 (E): C 179.806 179.806 178.780 1.026 RESID 59 (E): CA 60.913 60.913 60.644 0.269 RESID 59 (E): CB 29.538 29.538 29.462 0.076 RESID 59 (E): H 9.394 9.394 9.029 0.365 RESID 60 (E): N 119.587 119.587 119.627 -0.040 RESID 60 (E): HA 4.188 4.188 4.081 0.107 RESID 60 (E): C 179.686 179.686 178.850 0.836 RESID 60 (E): CA 60.279 60.279 59.495 0.784 RESID 60 (E): CB 29.559 29.559 28.776 0.783 RESID 60 (E): H 8.905 8.905 8.876 0.029 RESID 61 (E): N 120.145 120.145 119.983 0.162 RESID 61 (E): HA 4.037 4.037 4.119 -0.082 RESID 61 (E): C 178.530 178.530 178.782 -0.252 RESID 61 (E): CA 59.118 59.118 58.818 0.300 RESID 61 (E): CB 30.976 30.976 29.429 1.547 RESID 61 (E): H 8.013 8.013 8.197 -0.184 RESID 62 (F): N 119.925 119.925 120.363 -0.438 RESID 62 (F): HA 3.927 3.927 3.988 -0.061 RESID 62 (F): C 176.783 176.783 177.881 -1.098 RESID 62 (F): CA 61.827 61.827 61.495 0.332 RESID 62 (F): CB 40.216 40.216 38.711 1.505 RESID 62 (F): H 9.192 9.192 8.847 0.345 RESID 63 (G): N 104.854 104.854 106.652 -1.798 RESID 63 (G): C 176.854 176.854 175.959 0.895 RESID 63 (G): CA 47.178 47.178 47.294 -0.116 RESID 63 (G): H 8.316 8.316 8.369 -0.053 RESID 64 (V): N 123.719 123.719 123.077 0.642 RESID 64 (V): HA 3.663 3.663 3.623 0.040 RESID 64 (V): C 177.644 177.644 177.657 -0.013 RESID 64 (V): CA 67.090 67.090 66.182 0.908 RESID 64 (V): CB 31.367 31.367 31.848 -0.481 RESID 64 (V): H 7.759 7.759 7.369 0.390 RESID 65 (L): N 120.099 120.099 121.004 -0.905 RESID 65 (L): HA 3.672 3.672 3.935 -0.263 RESID 65 (L): C 177.636 177.636 178.298 -0.662 RESID 65 (L): CA 58.552 58.552 58.525 0.027 RESID 65 (L): CB 41.358 41.358 41.729 -0.371 RESID 65 (L): H 7.660 7.660 8.453 -0.793 RESID 66 (L): N 115.733 115.733 117.998 -2.265 RESID 66 (L): HA 3.556 3.556 3.636 -0.080 RESID 66 (L): C 179.729 179.729 178.772 0.957 RESID 66 (L): CA 58.069 58.069 58.069 -0.000 RESID 66 (L): CB 41.625 41.625 40.969 0.656 RESID 66 (L): H 8.083 8.083 8.013 0.070 RESID 67 (K): N 119.120 119.120 119.868 -0.748 RESID 67 (K): HA 3.965 3.965 3.806 0.159 RESID 67 (K): C 179.379 179.379 179.068 0.311 RESID 67 (K): CA 59.227 59.227 59.754 -0.527 RESID 67 (K): CB 32.737 32.737 32.196 0.541 RESID 67 (K): H 7.861 7.861 7.644 0.217 RESID 68 (E): N 116.924 116.924 118.766 -1.842 RESID 68 (E): HA 4.409 4.409 4.124 0.285 RESID 68 (E): CA 57.712 57.712 58.659 -0.947 RESID 68 (E): CB 29.586 29.586 29.494 0.092 RESID 68 (E): H 8.319 8.319 7.898 0.421 RESID 69 (L): N 120.032 120.032 120.104 -0.072 RESID 69 (L): HA 4.107 4.107 3.929 0.178 RESID 69 (L): CA 57.563 57.563 57.646 -0.083 RESID 69 (L): CB 41.373 41.373 41.544 -0.171 RESID 69 (L): H 8.233 8.233 8.653 -0.420 RESID 70 (G): N 105.472 105.472 105.233 0.239 RESID 70 (G): C 174.986 174.986 174.785 0.201 RESID 70 (G): CA 46.704 46.704 46.737 -0.033 RESID 70 (G): H 7.960 7.960 8.453 -0.493 RESID 71 (N): N 118.596 118.596 119.093 -0.497 RESID 71 (N): HA 4.681 4.681 4.786 -0.105 RESID 71 (N): C 176.412 176.412 177.996 -1.584 RESID 71 (N): CA 54.407 54.407 55.212 -0.804 RESID 71 (N): CB 38.729 38.729 38.954 -0.225 RESID 71 (N): H 7.857 7.857 7.647 0.210 RESID 72 (K): N 119.973 119.973 120.772 -0.799 RESID 72 (K): HA 4.282 4.282 4.135 0.147 RESID 72 (K): CA 57.338 57.338 57.926 -0.588 RESID 72 (K): CB 32.755 32.755 31.823 0.932 RESID 72 (K): H 8.100 8.100 8.215 -0.115 RESID 73 (L): HA 4.281 4.281 4.303 -0.022 RESID 73 (L): CA 55.774 55.774 54.878 0.896 RESID 73 (L): CB 41.983 41.983 42.121 -0.138 N HA C CA CB H RESID 3 (D): ----- 0.206 -0.521 -1.213 0.251 ----- RESID 4 (K): 2.066 -0.107 0.491 1.051 1.749 0.429 RESID 5 (L): 0.843 0.088 -1.229 0.074 0.478 0.013 RESID 6 (K): 0.607 0.081 -1.003 -0.537 1.484 0.017 RESID 7 (F): 0.882 -0.199 -0.132 0.069 0.413 -0.410 RESID 8 (E): -0.227 -0.074 0.745 0.685 0.776 -0.493 RESID 9 (I): -0.153 -0.514 -0.993 0.007 -1.499 0.454 RESID 10 (I): 2.698 -0.234 -0.003 -1.536 -0.915 -0.532 RESID 11 (E): -0.763 -0.159 -0.248 0.144 1.483 -0.297 RESID 12 (E): 4.351 0.652 0.751 -2.069 -0.336 -0.009 RESID 13 (L): -1.402 0.325 -1.077 1.690 -1.234 -0.564 RESID 14 (I): -2.548 0.120 0.833 0.890 3.068 0.022 RESID 15 (V): 2.662 -0.161 0.063 2.225 -0.671 0.358 RESID 16 (L): -1.811 -0.289 -1.179 0.915 -0.658 0.612 RESID 17 (S): -3.265 -0.044 0.046 -0.250 -0.992 -0.012 RESID 18 (E): -0.938 -0.111 -0.743 0.470 2.256 -0.061 RESID 19 (N): 2.957 0.314 ----- -1.909 -0.368 0.442 RESID 20 (A): -1.674 0.053 0.834 0.721 -0.051 -0.035 RESID 21 (K): -0.963 0.272 -0.168 -0.031 0.616 0.075 RESID 22 (G): 0.849 ----- 0.904 0.022 ----- 0.426 RESID 23 (W): 0.315 -0.141 0.252 3.224 -0.032 -0.010 RESID 24 (R): -6.223 0.739 -0.172 -0.106 3.560 -0.287 RESID 25 (K): -2.845 0.299 0.127 -0.524 -0.290 -0.651 RESID 26 (E): 1.841 0.179 0.917 0.280 -0.848 0.379 RESID 27 (L): -2.629 0.769 -0.319 -0.014 -0.312 -0.174 RESID 28 (N): -0.020 0.210 1.230 -0.123 1.145 0.776 RESID 29 (R): -3.442 0.084 1.216 0.503 0.550 0.073 RESID 30 (V): 2.315 -0.849 0.363 1.648 1.525 0.138 RESID 31 (S): 5.196 -0.477 -1.160 -0.885 0.107 -0.214 RESID 32 (W): 4.417 0.574 0.147 -1.774 1.985 0.134 RESID 33 (N): 1.196 -0.117 -0.703 -0.047 0.943 0.974 RESID 34 (D): -1.504 -0.110 ----- 0.643 -0.514 0.998 RESID 35 (A): 0.289 0.038 0.747 -1.071 0.250 -0.064 RESID 36 (E): -0.310 -0.270 ----- 3.029 -2.202 0.181 RESID 37 (P): ----- -0.326 -0.085 0.842 0.188 ----- RESID 38 (K): -2.305 0.417 2.260 0.136 0.635 -0.482 RESID 39 (Y): 1.229 -0.277 0.907 3.300 -0.383 0.891 RESID 40 (D): 3.738 0.249 1.174 1.580 3.112 0.136 RESID 41 (I): 0.988 0.680 0.584 0.991 0.192 0.310 RESID 42 (R): -7.093 -0.127 ----- -0.077 -2.978 -0.505 RESID 43 (T): ----- 0.065 -0.544 -0.437 -0.041 ----- RESID 44 (W): -1.972 0.165 -0.947 0.431 2.472 0.088 RESID 45 (S): 0.760 -2.572 ----- -0.321 -1.210 -0.490 RESID 46 (P): ----- -0.248 ----- -0.629 -0.589 ----- RESID 47 (D): ----- -0.036 0.298 0.565 -0.638 ----- RESID 48 (H): -3.969 -0.561 ----- 3.473 -3.056 0.201 RESID 49 (E): -0.513 0.240 -0.478 -0.076 0.429 -1.315 RESID 50 (K): 1.567 0.251 ----- -0.222 -0.072 0.400 RESID 51 (M): ----- 0.758 ----- 1.341 -0.992 ----- RESID 52 (G): ----- ----- 1.409 -1.339 ----- ----- RESID 53 (K): -1.965 -0.356 0.885 0.343 -0.361 -0.145 RESID 54 (G): 0.316 ----- -2.140 2.051 ----- -0.176 RESID 55 (I): -0.610 0.356 -1.711 -3.606 2.439 0.254 RESID 56 (T): -8.667 0.635 0.605 -2.769 2.280 -0.414 RESID 57 (L): -6.261 0.517 0.609 -0.591 2.389 0.234 RESID 58 (S): 0.878 0.243 -0.936 -0.399 0.851 0.337 RESID 59 (E): -1.405 0.075 1.026 0.269 0.076 0.365 RESID 60 (E): -0.040 0.107 0.836 0.784 0.783 0.029 RESID 61 (E): 0.162 -0.082 -0.252 0.300 1.547 -0.184 RESID 62 (F): -0.438 -0.061 -1.098 0.332 1.505 0.345 RESID 63 (G): -1.798 ----- 0.895 -0.116 ----- -0.053 RESID 64 (V): 0.642 0.040 -0.013 0.908 -0.481 0.390 RESID 65 (L): -0.905 -0.263 -0.662 0.027 -0.371 -0.793 RESID 66 (L): -2.265 -0.080 0.957 -0.000 0.656 0.070 RESID 67 (K): -0.748 0.159 0.311 -0.527 0.541 0.217 RESID 68 (E): -1.842 0.285 ----- -0.947 0.092 0.421 RESID 69 (L): -0.072 0.178 ----- -0.083 -0.171 -0.420 RESID 70 (G): 0.239 ----- 0.201 -0.033 ----- -0.493 RESID 71 (N): -0.497 -0.105 -1.584 -0.804 -0.225 0.210 RESID 72 (K): -0.799 0.147 ----- -0.588 0.932 -0.115 RESID 73 (L): ----- -0.022 ----- 0.896 -0.138 ----- DATA CS_STAT_INFO N RMS: 2.620 ppm Count: 63 Average Difference: 0.490 +/- 2.595 ppm DATA CS_STAT_INFO HA RMS: 0.450 ppm Count: 77 Average Difference: -0.029 +/- 0.452 ppm DATA CS_STAT_INFO C RMS: 0.891 ppm Count: 58 Average Difference: -0.043 +/- 0.898 ppm DATA CS_STAT_INFO CA RMS: 1.262 ppm Count: 72 Average Difference: -0.160 +/- 1.260 ppm DATA CS_STAT_INFO CB RMS: 1.342 ppm Count: 67 Average Difference: -0.315 +/- 1.315 ppm DATA CS_STAT_INFO HN RMS: 0.428 ppm Count: 63 Average Difference: -0.032 +/- 0.430 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.074 4.074 4.469 -0.395 RESID 2 (A): CA 51.966 51.966 51.536 0.430 RESID 2 (A): CB 19.732 19.732 19.656 0.076 RESID 3 (D): HA 4.632 4.632 4.505 0.127 RESID 3 (D): C 175.822 175.822 176.360 -0.538 RESID 3 (D): CA 54.440 54.440 55.604 -1.164 RESID 3 (D): CB 41.577 41.577 41.253 0.324 RESID 4 (K): N 121.655 121.655 119.824 1.831 RESID 4 (K): HA 4.379 4.379 4.578 -0.199 RESID 4 (K): C 176.011 176.011 175.636 0.375 RESID 4 (K): CA 56.213 56.213 54.903 1.310 RESID 4 (K): CB 33.407 33.407 31.809 1.598 RESID 4 (K): H 8.394 8.394 7.991 0.403 RESID 5 (L): N 125.369 125.369 124.645 0.724 RESID 5 (L): HA 4.351 4.351 4.308 0.043 RESID 5 (L): C 175.682 175.682 176.776 -1.094 RESID 5 (L): CA 55.117 55.117 54.931 0.186 RESID 5 (L): CB 43.197 43.197 42.847 0.350 RESID 5 (L): H 8.136 8.136 8.160 -0.024 RESID 6 (K): N 126.844 126.844 126.242 0.602 RESID 6 (K): HA 4.451 4.451 4.501 -0.050 RESID 6 (K): C 174.665 174.665 175.366 -0.701 RESID 6 (K): CA 55.974 55.974 56.329 -0.355 RESID 6 (K): CB 34.386 34.386 33.123 1.262 RESID 6 (K): H 8.615 8.615 8.600 0.015 RESID 7 (F): N 119.818 119.818 119.407 0.411 RESID 7 (F): HA 5.343 5.343 5.500 -0.157 RESID 7 (F): C 173.569 173.569 173.713 -0.144 RESID 7 (F): CA 55.813 55.813 55.639 0.174 RESID 7 (F): CB 42.975 42.975 42.483 0.492 RESID 7 (F): H 7.734 7.734 8.238 -0.504 RESID 8 (E): N 119.165 119.165 119.267 -0.102 RESID 8 (E): HA 4.158 4.158 4.257 -0.099 RESID 8 (E): C 175.026 175.026 174.132 0.894 RESID 8 (E): CA 55.221 55.221 54.682 0.539 RESID 8 (E): CB 33.699 33.699 33.026 0.673 RESID 8 (E): H 8.295 8.295 8.772 -0.477 RESID 9 (I): N 127.619 127.619 127.506 0.113 RESID 9 (I): HA 3.768 3.768 4.188 -0.420 RESID 9 (I): C 174.902 174.902 175.789 -0.887 RESID 9 (I): CA 62.505 62.505 62.369 0.136 RESID 9 (I): CB 36.094 36.094 37.935 -1.841 RESID 9 (I): H 9.157 9.157 8.670 0.487 RESID 10 (I): N 131.245 131.245 128.590 2.655 RESID 10 (I): HA 3.861 3.861 4.121 -0.260 RESID 10 (I): C 176.247 176.247 176.309 -0.062 RESID 10 (I): CA 60.554 60.554 62.091 -1.537 RESID 10 (I): CB 37.406 37.406 38.470 -1.064 RESID 10 (I): H 8.428 8.428 8.965 -0.537 RESID 11 (E): N 117.669 117.669 118.402 -0.733 RESID 11 (E): HA 4.315 4.315 4.485 -0.170 RESID 11 (E): C 174.155 174.155 174.532 -0.377 RESID 11 (E): CA 55.755 55.755 55.520 0.235 RESID 11 (E): CB 34.386 34.386 32.946 1.440 RESID 11 (E): H 7.551 7.551 7.843 -0.292 RESID 12 (E): N 128.587 128.587 125.077 3.510 RESID 12 (E): HA 5.214 5.214 4.462 0.752 RESID 12 (E): C 176.877 176.877 175.931 0.946 RESID 12 (E): CA 54.801 54.801 57.035 -2.234 RESID 12 (E): CB 30.137 30.137 30.001 0.136 RESID 12 (E): H 8.762 8.762 8.807 -0.045 RESID 13 (L): N 122.508 122.508 123.155 -0.647 RESID 13 (L): HA 4.872 4.872 4.471 0.401 RESID 13 (L): C 176.060 176.060 177.054 -0.994 RESID 13 (L): CA 57.372 57.372 55.592 1.780 RESID 13 (L): CB 42.284 42.284 43.483 -1.198 RESID 13 (L): H 8.058 8.058 8.662 -0.604 RESID 14 (I): N 115.422 115.422 117.734 -2.312 RESID 14 (I): HA 4.553 4.553 4.446 0.107 RESID 14 (I): C 174.893 174.893 174.076 0.817 RESID 14 (I): CA 60.586 60.586 59.623 0.962 RESID 14 (I): CB 44.329 44.329 41.412 2.917 RESID 14 (I): H 8.450 8.450 8.395 0.055 RESID 15 (V): N 129.108 129.108 125.595 3.513 RESID 15 (V): HA 4.196 4.196 4.424 -0.228 RESID 15 (V): C 175.180 175.180 174.949 0.231 RESID 15 (V): CA 63.288 63.288 60.950 2.338 RESID 15 (V): CB 32.117 32.117 32.763 -0.646 RESID 15 (V): H 8.867 8.867 8.521 0.346 RESID 16 (L): N 127.846 127.846 129.012 -1.166 RESID 16 (L): HA 4.317 4.317 4.641 -0.324 RESID 16 (L): C 176.070 176.070 177.296 -1.226 RESID 16 (L): CA 57.252 57.252 56.352 0.900 RESID 16 (L): CB 42.035 42.035 42.640 -0.605 RESID 16 (L): H 9.555 9.555 8.715 0.840 RESID 17 (S): N 107.073 107.073 110.260 -3.187 RESID 17 (S): HA 4.540 4.540 4.589 -0.049 RESID 17 (S): C 172.277 172.277 172.194 0.083 RESID 17 (S): CA 57.882 57.882 58.108 -0.226 RESID 17 (S): CB 64.046 64.046 65.131 -1.085 RESID 17 (S): H 7.699 7.699 7.826 -0.127 RESID 18 (E): N 119.235 119.235 120.026 -0.791 RESID 18 (E): HA 5.143 5.143 4.889 0.254 RESID 18 (E): C 175.469 175.469 176.133 -0.664 RESID 18 (E): CA 55.248 55.248 55.139 0.109 RESID 18 (E): CB 33.454 33.454 31.068 2.386 RESID 18 (E): H 8.437 8.437 8.513 -0.076 RESID 19 (N): N 123.988 123.988 121.790 2.198 RESID 19 (N): HA 5.097 5.097 4.713 0.384 RESID 19 (N): CA 50.916 50.916 53.360 -2.444 RESID 19 (N): CB 39.482 39.482 39.696 -0.214 RESID 19 (N): H 8.779 8.779 8.482 0.297 RESID 20 (A): N 120.854 120.854 122.696 -1.842 RESID 20 (A): HA 4.239 4.239 4.180 0.059 RESID 20 (A): C 179.032 179.032 178.070 0.962 RESID 20 (A): CA 54.924 54.924 54.245 0.679 RESID 20 (A): CB 18.621 18.621 18.699 -0.078 RESID 20 (A): H 8.616 8.616 8.656 -0.040 RESID 21 (K): N 115.771 115.771 116.600 -0.829 RESID 21 (K): HA 4.497 4.497 4.295 0.202 RESID 21 (K): C 176.615 176.615 176.833 -0.218 RESID 21 (K): CA 55.503 55.503 55.338 0.165 RESID 21 (K): CB 32.742 32.742 32.138 0.604 RESID 21 (K): H 7.767 7.767 7.609 0.158 RESID 22 (G): N 107.695 107.695 106.517 1.178 RESID 22 (G): C 174.843 174.843 174.382 0.461 RESID 22 (G): CA 45.297 45.297 45.211 0.086 RESID 22 (G): H 8.317 8.317 7.907 0.410 RESID 23 (W): N 121.316 121.316 121.305 0.011 RESID 23 (W): HA 4.815 4.815 4.839 -0.024 RESID 23 (W): C 176.754 176.754 176.536 0.218 RESID 23 (W): CA 58.291 58.291 54.889 3.402 RESID 23 (W): CB 28.127 28.127 27.926 0.201 RESID 23 (W): H 7.983 7.983 8.048 -0.065 RESID 24 (R): N 120.789 120.789 126.932 -6.143 RESID 24 (R): HA 5.496 5.496 4.908 0.588 RESID 24 (R): C 175.831 175.831 176.221 -0.390 RESID 24 (R): CA 54.755 54.755 54.733 0.022 RESID 24 (R): CB 33.735 33.735 30.022 3.713 RESID 24 (R): H 9.046 9.046 9.278 -0.232 RESID 25 (K): N 126.507 126.507 129.426 -2.919 RESID 25 (K): HA 5.081 5.081 4.842 0.239 RESID 25 (K): C 175.648 175.648 175.626 0.022 RESID 25 (K): CA 56.071 56.071 56.982 -0.911 RESID 25 (K): CB 32.214 32.214 32.751 -0.537 RESID 25 (K): H 8.526 8.526 8.572 -0.046 RESID 26 (E): N 126.009 126.009 124.085 1.924 RESID 26 (E): HA 5.275 5.275 5.066 0.209 RESID 26 (E): C 174.894 174.894 174.173 0.721 RESID 26 (E): CA 55.271 55.271 55.035 0.236 RESID 26 (E): CB 33.781 33.781 34.691 -0.911 RESID 26 (E): H 9.125 9.125 9.074 0.051 RESID 27 (L): N 121.930 121.930 124.784 -2.854 RESID 27 (L): HA 5.788 5.788 4.885 0.903 RESID 27 (L): C 173.941 173.941 174.388 -0.447 RESID 27 (L): CA 53.859 53.859 53.864 -0.005 RESID 27 (L): CB 44.020 44.020 44.212 -0.192 RESID 27 (L): H 8.938 8.938 9.094 -0.156 RESID 28 (N): N 124.630 124.630 125.101 -0.471 RESID 28 (N): HA 5.411 5.411 5.228 0.183 RESID 28 (N): C 174.366 174.366 173.262 1.104 RESID 28 (N): CA 52.063 52.063 52.234 -0.171 RESID 28 (N): CB 44.430 44.430 43.306 1.124 RESID 28 (N): H 9.345 9.345 8.244 1.101 RESID 29 (R): N 118.443 118.443 122.158 -3.715 RESID 29 (R): HA 5.058 5.058 4.931 0.127 RESID 29 (R): C 175.779 175.779 174.615 1.164 RESID 29 (R): CA 56.091 56.091 55.694 0.397 RESID 29 (R): CB 31.710 31.710 31.151 0.559 RESID 29 (R): H 9.109 9.109 9.088 0.021 RESID 30 (V): N 124.605 124.605 122.402 2.203 RESID 30 (V): HA 4.535 4.535 5.289 -0.754 RESID 30 (V): C 174.775 174.775 174.208 0.567 RESID 30 (V): CA 60.921 60.921 59.184 1.737 RESID 30 (V): CB 37.790 37.790 36.189 1.601 RESID 30 (V): H 9.054 9.054 8.679 0.375 RESID 31 (S): N 120.794 120.794 114.853 5.941 RESID 31 (S): HA 4.652 4.652 5.099 -0.447 RESID 31 (S): C 174.214 174.214 175.297 -1.083 RESID 31 (S): CA 56.279 56.279 57.068 -0.789 RESID 31 (S): CB 64.128 64.128 64.045 0.083 RESID 31 (S): H 8.667 8.667 8.934 -0.267 RESID 32 (W): N 132.303 132.303 128.070 4.233 RESID 32 (W): HA 5.105 5.105 4.537 0.568 RESID 32 (W): C 177.276 177.276 177.123 0.153 RESID 32 (W): CA 56.198 56.198 58.366 -2.168 RESID 32 (W): CB 29.968 29.968 28.241 1.728 RESID 32 (W): H 9.282 9.282 9.169 0.113 RESID 33 (N): N 124.979 124.979 123.358 1.621 RESID 33 (N): HA 4.257 4.257 4.412 -0.155 RESID 33 (N): C 174.030 174.030 174.783 -0.753 RESID 33 (N): CA 54.709 54.709 54.719 -0.011 RESID 33 (N): CB 37.921 37.921 36.915 1.006 RESID 33 (N): H 9.813 9.813 8.830 0.983 RESID 34 (D): N 111.880 111.880 113.553 -1.673 RESID 34 (D): HA 4.126 4.126 4.237 -0.111 RESID 34 (D): CA 56.130 56.130 55.411 0.719 RESID 34 (D): CB 39.760 39.760 40.373 -0.613 RESID 34 (D): H 9.251 9.251 8.218 1.033 RESID 35 (A): N 121.811 121.811 121.169 0.642 RESID 35 (A): HA 4.477 4.477 4.518 -0.041 RESID 35 (A): C 177.778 177.778 177.017 0.761 RESID 35 (A): CA 51.528 51.528 52.637 -1.109 RESID 35 (A): CB 20.445 20.445 20.541 -0.096 RESID 35 (A): H 7.625 7.625 7.716 -0.091 RESID 36 (E): N 121.068 121.068 121.991 -0.923 RESID 36 (E): HA 4.390 4.390 4.772 -0.382 RESID 36 (E): CA 55.276 55.276 52.150 3.126 RESID 36 (E): CB 28.575 28.575 31.198 -2.623 RESID 36 (E): H 8.658 8.658 8.176 0.482 RESID 37 (P): HA 4.289 4.289 4.709 -0.420 RESID 37 (P): C 175.799 175.799 175.791 0.008 RESID 37 (P): CA 63.105 63.105 62.335 0.770 RESID 37 (P): CB 32.076 32.076 31.762 0.313 RESID 38 (K): N 120.881 120.881 122.920 -2.039 RESID 38 (K): HA 4.700 4.700 4.333 0.367 RESID 38 (K): C 176.906 176.906 174.772 2.134 RESID 38 (K): CA 54.399 54.399 54.200 0.199 RESID 38 (K): CB 37.217 37.217 36.439 0.778 RESID 38 (K): H 8.316 8.316 8.927 -0.611 RESID 39 (Y): N 119.792 119.792 118.348 1.444 RESID 39 (Y): HA 4.636 4.636 4.817 -0.181 RESID 39 (Y): C 175.834 175.834 174.780 1.054 RESID 39 (Y): CA 60.228 60.228 57.203 3.026 RESID 39 (Y): CB 38.683 38.683 39.210 -0.527 RESID 39 (Y): H 8.508 8.508 7.733 0.775 RESID 40 (D): N 126.502 126.502 122.961 3.541 RESID 40 (D): HA 5.597 5.597 5.388 0.209 RESID 40 (D): C 175.283 175.283 174.169 1.114 RESID 40 (D): CA 55.053 55.053 53.579 1.474 RESID 40 (D): CB 48.656 48.656 45.423 3.233 RESID 40 (D): H 9.219 9.219 8.533 0.686 RESID 41 (I): N 125.910 125.910 125.209 0.701 RESID 41 (I): HA 5.722 5.722 4.998 0.724 RESID 41 (I): C 174.167 174.167 173.684 0.483 RESID 41 (I): CA 60.734 60.734 59.848 0.886 RESID 41 (I): CB 40.198 40.198 39.760 0.438 RESID 41 (I): H 8.972 8.972 8.759 0.213 RESID 42 (R): N 120.300 120.300 127.272 -6.972 RESID 42 (R): HA 4.716 4.716 4.811 -0.095 RESID 42 (R): CA 54.826 54.826 54.937 -0.111 RESID 42 (R): CB 32.665 32.665 35.390 -2.725 RESID 42 (R): H 8.320 8.320 8.741 -0.421 RESID 43 (T): HA 5.585 5.585 5.418 0.167 RESID 43 (T): C 173.294 173.294 173.290 0.004 RESID 43 (T): CA 60.847 60.847 59.339 1.508 RESID 43 (T): CB 69.961 69.961 70.826 -0.865 RESID 44 (W): N 122.747 122.747 123.631 -0.884 RESID 44 (W): HA 4.945 4.945 4.748 0.197 RESID 44 (W): C 175.056 175.056 176.250 -1.194 RESID 44 (W): CA 56.107 56.107 55.848 0.259 RESID 44 (W): CB 34.506 34.506 32.438 2.068 RESID 44 (W): H 9.180 9.180 8.878 0.302 RESID 45 (S): N 117.385 117.385 116.228 1.157 RESID 45 (S): HA 2.300 2.300 4.916 -2.616 RESID 45 (S): CA 56.481 56.481 56.625 -0.144 RESID 45 (S): CB 60.743 60.743 62.249 -1.506 RESID 45 (S): H 7.879 7.879 8.307 -0.428 RESID 46 (P): HA 4.104 4.104 4.431 -0.327 RESID 46 (P): CA 64.990 64.990 65.718 -0.728 RESID 46 (P): CB 31.272 31.272 31.820 -0.548 RESID 47 (D): HA 4.520 4.520 4.607 -0.087 RESID 47 (D): C 175.629 175.629 175.690 -0.061 RESID 47 (D): CA 53.453 53.453 53.130 0.323 RESID 47 (D): CB 40.239 40.239 40.962 -0.723 RESID 48 (H): N 111.320 111.320 116.284 -4.964 RESID 48 (H): HA 3.916 3.916 4.538 -0.622 RESID 48 (H): CA 60.347 60.347 57.687 2.660 RESID 48 (H): CB 25.499 25.499 27.786 -2.287 RESID 48 (H): H 8.269 8.269 8.169 0.100 RESID 49 (E): N 114.659 114.659 117.621 -2.962 RESID 49 (E): HA 4.447 4.447 4.412 0.035 RESID 49 (E): C 176.394 176.394 176.733 -0.339 RESID 49 (E): CA 57.940 57.940 57.458 0.482 RESID 49 (E): CB 30.641 30.641 31.136 -0.495 RESID 49 (E): H 7.381 7.381 8.517 -1.136 RESID 50 (K): N 118.126 118.126 118.197 -0.071 RESID 50 (K): HA 4.665 4.665 4.592 0.073 RESID 50 (K): CA 54.431 54.431 54.693 -0.262 RESID 50 (K): CB 36.543 36.543 36.572 -0.029 RESID 50 (K): H 8.067 8.067 8.143 -0.076 RESID 51 (M): HA 4.936 4.936 4.448 0.488 RESID 51 (M): CA 54.048 54.048 53.000 1.048 RESID 51 (M): CB 33.768 33.768 34.895 -1.127 RESID 52 (G): C 173.534 173.534 172.326 1.208 RESID 52 (G): CA 43.060 43.060 44.375 -1.315 RESID 53 (K): N 118.012 118.012 119.808 -1.796 RESID 53 (K): HA 4.155 4.155 4.529 -0.374 RESID 53 (K): C 176.818 176.818 176.056 0.762 RESID 53 (K): CA 56.478 56.478 55.885 0.593 RESID 53 (K): CB 33.117 33.117 33.665 -0.548 RESID 53 (K): H 8.132 8.132 8.172 -0.040 RESID 54 (G): N 109.836 109.836 108.031 1.805 RESID 54 (G): C 170.848 170.848 172.789 -1.941 RESID 54 (G): CA 46.701 46.701 44.901 1.800 RESID 54 (G): H 8.079 8.079 8.199 -0.120 RESID 55 (I): N 119.382 119.382 122.032 -2.650 RESID 55 (I): HA 4.956 4.956 4.572 0.384 RESID 55 (I): C 171.737 171.737 173.723 -1.986 RESID 55 (I): CA 57.059 57.059 60.550 -3.491 RESID 55 (I): CB 44.241 44.241 41.313 2.928 RESID 55 (I): H 8.661 8.661 8.400 0.261 RESID 56 (T): N 113.795 113.795 122.509 -8.714 RESID 56 (T): HA 5.607 5.607 4.967 0.640 RESID 56 (T): C 174.417 174.417 173.690 0.727 RESID 56 (T): CA 59.098 59.098 61.418 -2.320 RESID 56 (T): CB 72.153 72.153 70.185 1.968 RESID 56 (T): H 7.916 7.916 8.435 -0.519 RESID 57 (L): N 121.044 121.044 126.459 -5.415 RESID 57 (L): HA 5.311 5.311 4.961 0.350 RESID 57 (L): C 176.150 176.150 175.522 0.628 RESID 57 (L): CA 53.264 53.264 53.958 -0.694 RESID 57 (L): CB 45.901 45.901 45.299 0.602 RESID 57 (L): H 9.421 9.421 9.223 0.199 RESID 58 (S): N 119.548 119.548 118.020 1.528 RESID 58 (S): HA 4.734 4.734 4.610 0.124 RESID 58 (S): C 174.786 174.786 175.852 -1.066 RESID 58 (S): CA 56.948 56.948 57.292 -0.344 RESID 58 (S): CB 65.726 65.726 65.213 0.513 RESID 58 (S): H 9.771 9.771 9.379 0.392 RESID 59 (E): N 120.827 120.827 122.897 -2.070 RESID 59 (E): HA 4.319 4.319 4.165 0.154 RESID 59 (E): C 179.806 179.806 178.726 1.080 RESID 59 (E): CA 60.913 60.913 61.248 -0.335 RESID 59 (E): CB 29.538 29.538 29.239 0.299 RESID 59 (E): H 9.394 9.394 9.110 0.284 RESID 60 (E): N 119.587 119.587 119.276 0.311 RESID 60 (E): HA 4.188 4.188 4.086 0.102 RESID 60 (E): C 179.686 179.686 178.808 0.878 RESID 60 (E): CA 60.279 60.279 59.623 0.656 RESID 60 (E): CB 29.559 29.559 28.718 0.841 RESID 60 (E): H 8.905 8.905 8.841 0.064 RESID 61 (E): N 120.145 120.145 119.848 0.297 RESID 61 (E): HA 4.037 4.037 4.080 -0.043 RESID 61 (E): C 178.530 178.530 178.976 -0.446 RESID 61 (E): CA 59.118 59.118 58.893 0.225 RESID 61 (E): CB 30.976 30.976 29.301 1.675 RESID 61 (E): H 8.013 8.013 8.415 -0.402 RESID 62 (F): N 119.925 119.925 120.520 -0.595 RESID 62 (F): HA 3.927 3.927 4.090 -0.163 RESID 62 (F): C 176.783 176.783 177.519 -0.736 RESID 62 (F): CA 61.827 61.827 61.249 0.578 RESID 62 (F): CB 40.216 40.216 38.988 1.228 RESID 62 (F): H 9.192 9.192 8.839 0.353 RESID 63 (G): N 104.854 104.854 107.750 -2.896 RESID 63 (G): C 176.854 176.854 175.868 0.986 RESID 63 (G): CA 47.178 47.178 47.475 -0.297 RESID 63 (G): H 8.316 8.316 8.729 -0.413 RESID 64 (V): N 123.719 123.719 123.132 0.587 RESID 64 (V): HA 3.663 3.663 3.576 0.087 RESID 64 (V): C 177.644 177.644 177.725 -0.081 RESID 64 (V): CA 67.090 67.090 66.158 0.932 RESID 64 (V): CB 31.367 31.367 31.650 -0.283 RESID 64 (V): H 7.759 7.759 7.831 -0.072 RESID 65 (L): N 120.099 120.099 120.843 -0.744 RESID 65 (L): HA 3.672 3.672 3.893 -0.221 RESID 65 (L): C 177.636 177.636 178.364 -0.728 RESID 65 (L): CA 58.552 58.552 58.320 0.232 RESID 65 (L): CB 41.358 41.358 41.683 -0.325 RESID 65 (L): H 7.660 7.660 7.673 -0.013 RESID 66 (L): N 115.733 115.733 118.408 -2.675 RESID 66 (L): HA 3.556 3.556 3.625 -0.069 RESID 66 (L): C 179.729 179.729 178.814 0.915 RESID 66 (L): CA 58.069 58.069 58.137 -0.068 RESID 66 (L): CB 41.625 41.625 41.089 0.536 RESID 66 (L): H 8.083 8.083 8.263 -0.180 RESID 67 (K): N 119.120 119.120 119.904 -0.784 RESID 67 (K): HA 3.965 3.965 3.809 0.156 RESID 67 (K): C 179.379 179.379 179.023 0.356 RESID 67 (K): CA 59.227 59.227 59.887 -0.660 RESID 67 (K): CB 32.737 32.737 32.250 0.487 RESID 67 (K): H 7.861 7.861 8.317 -0.456 RESID 68 (E): N 116.924 116.924 118.764 -1.840 RESID 68 (E): HA 4.409 4.409 4.075 0.334 RESID 68 (E): CA 57.712 57.712 58.766 -1.054 RESID 68 (E): CB 29.586 29.586 29.427 0.159 RESID 68 (E): H 8.319 8.319 7.830 0.489 RESID 69 (L): N 120.032 120.032 120.093 -0.061 RESID 69 (L): HA 4.107 4.107 3.937 0.170 RESID 69 (L): CA 57.563 57.563 57.479 0.084 RESID 69 (L): CB 41.373 41.373 41.521 -0.148 RESID 69 (L): H 8.233 8.233 8.459 -0.226 RESID 70 (G): N 105.472 105.472 105.351 0.121 RESID 70 (G): C 174.986 174.986 176.316 -1.330 RESID 70 (G): CA 46.704 46.704 46.776 -0.072 RESID 70 (G): H 7.960 7.960 8.595 -0.635 RESID 71 (N): N 118.596 118.596 119.909 -1.313 RESID 71 (N): HA 4.681 4.681 4.821 -0.140 RESID 71 (N): C 176.412 176.412 177.865 -1.453 RESID 71 (N): CA 54.407 54.407 55.181 -0.774 RESID 71 (N): CB 38.729 38.729 38.609 0.120 RESID 71 (N): H 7.857 7.857 7.719 0.138 RESID 72 (K): N 119.973 119.973 120.298 -0.325 RESID 72 (K): HA 4.282 4.282 4.122 0.160 RESID 72 (K): CA 57.338 57.338 58.171 -0.833 RESID 72 (K): CB 32.755 32.755 32.042 0.713 RESID 72 (K): H 8.100 8.100 8.001 0.099 RESID 73 (L): HA 4.281 4.281 4.287 -0.006 RESID 73 (L): CA 55.774 55.774 54.913 0.861 RESID 73 (L): CB 41.983 41.983 42.319 -0.336 N HA C CA CB H RESID 3 (D): ----- 0.127 -0.538 -1.164 0.324 ----- RESID 4 (K): 1.831 -0.199 0.375 1.310 1.598 0.403 RESID 5 (L): 0.724 0.043 -1.094 0.186 0.350 -0.024 RESID 6 (K): 0.602 -0.050 -0.701 -0.355 1.262 0.015 RESID 7 (F): 0.411 -0.157 -0.144 0.174 0.492 -0.504 RESID 8 (E): -0.102 -0.099 0.894 0.539 0.673 -0.477 RESID 9 (I): 0.113 -0.420 -0.887 0.136 -1.841 0.487 RESID 10 (I): 2.655 -0.260 -0.062 -1.537 -1.064 -0.537 RESID 11 (E): -0.733 -0.170 -0.377 0.235 1.440 -0.292 RESID 12 (E): 3.510 0.752 0.946 -2.234 0.136 -0.045 RESID 13 (L): -0.647 0.401 -0.994 1.780 -1.198 -0.604 RESID 14 (I): -2.312 0.107 0.817 0.962 2.917 0.055 RESID 15 (V): 3.513 -0.228 0.231 2.338 -0.646 0.346 RESID 16 (L): -1.166 -0.324 -1.226 0.900 -0.605 0.840 RESID 17 (S): -3.187 -0.049 0.083 -0.226 -1.085 -0.127 RESID 18 (E): -0.791 0.254 -0.664 0.109 2.386 -0.076 RESID 19 (N): 2.198 0.384 ----- -2.444 -0.214 0.297 RESID 20 (A): -1.842 0.059 0.962 0.679 -0.078 -0.040 RESID 21 (K): -0.829 0.202 -0.218 0.165 0.604 0.158 RESID 22 (G): 1.178 ----- 0.461 0.086 ----- 0.410 RESID 23 (W): 0.011 -0.024 0.218 3.402 0.201 -0.065 RESID 24 (R): -6.143 0.588 -0.390 0.022 3.713 -0.232 RESID 25 (K): -2.919 0.239 0.022 -0.911 -0.537 -0.046 RESID 26 (E): 1.924 0.209 0.721 0.236 -0.911 0.051 RESID 27 (L): -2.854 0.903 -0.447 -0.005 -0.192 -0.156 RESID 28 (N): -0.471 0.183 1.104 -0.171 1.124 1.101 RESID 29 (R): -3.715 0.127 1.164 0.397 0.559 0.021 RESID 30 (V): 2.203 -0.754 0.567 1.737 1.601 0.375 RESID 31 (S): 5.941 -0.447 -1.083 -0.789 0.083 -0.267 RESID 32 (W): 4.233 0.568 0.153 -2.168 1.728 0.113 RESID 33 (N): 1.621 -0.155 -0.753 -0.011 1.006 0.983 RESID 34 (D): -1.673 -0.111 ----- 0.719 -0.613 1.033 RESID 35 (A): 0.642 -0.041 0.761 -1.109 -0.096 -0.091 RESID 36 (E): -0.923 -0.382 ----- 3.126 -2.623 0.482 RESID 37 (P): ----- -0.420 0.008 0.770 0.313 ----- RESID 38 (K): -2.039 0.367 2.134 0.199 0.778 -0.611 RESID 39 (Y): 1.444 -0.181 1.054 3.026 -0.527 0.775 RESID 40 (D): 3.541 0.209 1.114 1.474 3.233 0.686 RESID 41 (I): 0.701 0.724 0.483 0.886 0.438 0.213 RESID 42 (R): -6.972 -0.095 ----- -0.111 -2.725 -0.421 RESID 43 (T): ----- 0.167 0.004 1.508 -0.865 ----- RESID 44 (W): -0.884 0.197 -1.194 0.259 2.068 0.302 RESID 45 (S): 1.157 -2.616 ----- -0.144 -1.506 -0.428 RESID 46 (P): ----- -0.327 ----- -0.728 -0.548 ----- RESID 47 (D): ----- -0.087 -0.061 0.323 -0.723 ----- RESID 48 (H): -4.964 -0.622 ----- 2.660 -2.287 0.100 RESID 49 (E): -2.962 0.035 -0.339 0.482 -0.495 -1.136 RESID 50 (K): -0.071 0.073 ----- -0.262 -0.029 -0.076 RESID 51 (M): ----- 0.488 ----- 1.048 -1.127 ----- RESID 52 (G): ----- ----- 1.208 -1.315 ----- ----- RESID 53 (K): -1.796 -0.374 0.762 0.593 -0.548 -0.040 RESID 54 (G): 1.805 ----- -1.941 1.800 ----- -0.120 RESID 55 (I): -2.650 0.384 -1.986 -3.491 2.928 0.261 RESID 56 (T): -8.714 0.640 0.727 -2.320 1.968 -0.519 RESID 57 (L): -5.415 0.350 0.628 -0.694 0.602 0.199 RESID 58 (S): 1.528 0.124 -1.066 -0.344 0.513 0.392 RESID 59 (E): -2.070 0.154 1.080 -0.335 0.299 0.284 RESID 60 (E): 0.311 0.102 0.878 0.656 0.841 0.064 RESID 61 (E): 0.297 -0.043 -0.446 0.225 1.675 -0.402 RESID 62 (F): -0.595 -0.163 -0.736 0.578 1.228 0.353 RESID 63 (G): -2.896 ----- 0.986 -0.297 ----- -0.413 RESID 64 (V): 0.587 0.087 -0.081 0.932 -0.283 -0.072 RESID 65 (L): -0.744 -0.221 -0.728 0.232 -0.325 -0.013 RESID 66 (L): -2.675 -0.069 0.915 -0.068 0.536 -0.180 RESID 67 (K): -0.784 0.156 0.356 -0.660 0.487 -0.456 RESID 68 (E): -1.840 0.334 ----- -1.054 0.159 0.489 RESID 69 (L): -0.061 0.170 ----- 0.084 -0.148 -0.226 RESID 70 (G): 0.121 ----- -1.330 -0.072 ----- -0.635 RESID 71 (N): -1.313 -0.140 -1.453 -0.774 0.120 0.138 RESID 72 (K): -0.325 0.160 ----- -0.833 0.713 0.099 RESID 73 (L): ----- -0.006 ----- 0.861 -0.336 ----- DATA CS_STAT_INFO N RMS: 2.683 ppm Count: 63 Average Difference: 0.560 +/- 2.645 ppm DATA CS_STAT_INFO HA RMS: 0.445 ppm Count: 77 Average Difference: -0.021 +/- 0.448 ppm DATA CS_STAT_INFO C RMS: 0.884 ppm Count: 58 Average Difference: -0.015 +/- 0.891 ppm DATA CS_STAT_INFO CA RMS: 1.257 ppm Count: 72 Average Difference: -0.162 +/- 1.256 ppm DATA CS_STAT_INFO CB RMS: 1.304 ppm Count: 67 Average Difference: -0.254 +/- 1.288 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 63 Average Difference: -0.035 +/- 0.436 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.074 4.074 4.573 -0.499 RESID 2 (A): CA 51.966 51.966 51.603 0.363 RESID 2 (A): CB 19.732 19.732 19.941 -0.209 RESID 3 (D): HA 4.632 4.632 4.555 0.077 RESID 3 (D): C 175.822 175.822 176.372 -0.550 RESID 3 (D): CA 54.440 54.440 55.469 -1.029 RESID 3 (D): CB 41.577 41.577 41.281 0.297 RESID 4 (K): N 121.655 121.655 120.015 1.640 RESID 4 (K): HA 4.379 4.379 4.556 -0.177 RESID 4 (K): C 176.011 176.011 175.968 0.043 RESID 4 (K): CA 56.213 56.213 54.938 1.275 RESID 4 (K): CB 33.407 33.407 31.893 1.514 RESID 4 (K): H 8.394 8.394 8.084 0.310 RESID 5 (L): N 125.369 125.369 125.435 -0.066 RESID 5 (L): HA 4.351 4.351 4.309 0.042 RESID 5 (L): C 175.682 175.682 176.363 -0.681 RESID 5 (L): CA 55.117 55.117 55.054 0.063 RESID 5 (L): CB 43.197 43.197 42.875 0.322 RESID 5 (L): H 8.136 8.136 8.184 -0.048 RESID 6 (K): N 126.844 126.844 125.936 0.908 RESID 6 (K): HA 4.451 4.451 4.532 -0.080 RESID 6 (K): C 174.665 174.665 175.387 -0.722 RESID 6 (K): CA 55.974 55.974 56.151 -0.177 RESID 6 (K): CB 34.386 34.386 33.168 1.218 RESID 6 (K): H 8.615 8.615 8.578 0.037 RESID 7 (F): N 119.818 119.818 119.727 0.091 RESID 7 (F): HA 5.343 5.343 5.480 -0.137 RESID 7 (F): C 173.569 173.569 173.819 -0.250 RESID 7 (F): CA 55.813 55.813 55.584 0.229 RESID 7 (F): CB 42.975 42.975 42.468 0.507 RESID 7 (F): H 7.734 7.734 8.265 -0.531 RESID 8 (E): N 119.165 119.165 119.334 -0.169 RESID 8 (E): HA 4.158 4.158 4.262 -0.104 RESID 8 (E): C 175.026 175.026 174.265 0.761 RESID 8 (E): CA 55.221 55.221 54.884 0.337 RESID 8 (E): CB 33.699 33.699 32.725 0.974 RESID 8 (E): H 8.295 8.295 8.825 -0.530 RESID 9 (I): N 127.619 127.619 128.092 -0.473 RESID 9 (I): HA 3.768 3.768 4.210 -0.442 RESID 9 (I): C 174.902 174.902 175.877 -0.975 RESID 9 (I): CA 62.505 62.505 62.435 0.070 RESID 9 (I): CB 36.094 36.094 37.638 -1.544 RESID 9 (I): H 9.157 9.157 8.718 0.439 RESID 10 (I): N 131.245 131.245 128.786 2.459 RESID 10 (I): HA 3.861 3.861 4.086 -0.225 RESID 10 (I): C 176.247 176.247 176.397 -0.150 RESID 10 (I): CA 60.554 60.554 62.289 -1.735 RESID 10 (I): CB 37.406 37.406 38.401 -0.995 RESID 10 (I): H 8.428 8.428 8.992 -0.564 RESID 11 (E): N 117.669 117.669 118.256 -0.587 RESID 11 (E): HA 4.315 4.315 4.521 -0.206 RESID 11 (E): C 174.155 174.155 174.661 -0.506 RESID 11 (E): CA 55.755 55.755 55.337 0.418 RESID 11 (E): CB 34.386 34.386 33.035 1.351 RESID 11 (E): H 7.551 7.551 7.777 -0.226 RESID 12 (E): N 128.587 128.587 124.940 3.647 RESID 12 (E): HA 5.214 5.214 4.430 0.784 RESID 12 (E): C 176.877 176.877 175.933 0.944 RESID 12 (E): CA 54.801 54.801 57.457 -2.656 RESID 12 (E): CB 30.137 30.137 30.057 0.080 RESID 12 (E): H 8.762 8.762 8.829 -0.067 RESID 13 (L): N 122.508 122.508 122.653 -0.145 RESID 13 (L): HA 4.872 4.872 4.501 0.371 RESID 13 (L): C 176.060 176.060 177.001 -0.941 RESID 13 (L): CA 57.372 57.372 55.529 1.843 RESID 13 (L): CB 42.284 42.284 43.378 -1.094 RESID 13 (L): H 8.058 8.058 8.242 -0.184 RESID 14 (I): N 115.422 115.422 117.927 -2.505 RESID 14 (I): HA 4.553 4.553 4.490 0.063 RESID 14 (I): C 174.893 174.893 174.180 0.713 RESID 14 (I): CA 60.586 60.586 59.633 0.953 RESID 14 (I): CB 44.329 44.329 41.525 2.804 RESID 14 (I): H 8.450 8.450 8.338 0.112 RESID 15 (V): N 129.108 129.108 126.078 3.030 RESID 15 (V): HA 4.196 4.196 4.433 -0.237 RESID 15 (V): C 175.180 175.180 175.058 0.122 RESID 15 (V): CA 63.288 63.288 60.698 2.590 RESID 15 (V): CB 32.117 32.117 33.424 -1.307 RESID 15 (V): H 8.867 8.867 8.445 0.422 RESID 16 (L): N 127.846 127.846 129.759 -1.913 RESID 16 (L): HA 4.317 4.317 4.679 -0.362 RESID 16 (L): C 176.070 176.070 176.884 -0.814 RESID 16 (L): CA 57.252 57.252 55.703 1.549 RESID 16 (L): CB 42.035 42.035 42.693 -0.658 RESID 16 (L): H 9.555 9.555 8.960 0.595 RESID 17 (S): N 107.073 107.073 110.529 -3.456 RESID 17 (S): HA 4.540 4.540 4.633 -0.093 RESID 17 (S): C 172.277 172.277 172.270 0.007 RESID 17 (S): CA 57.882 57.882 58.000 -0.118 RESID 17 (S): CB 64.046 64.046 65.082 -1.036 RESID 17 (S): H 7.699 7.699 7.867 -0.168 RESID 18 (E): N 119.235 119.235 119.726 -0.491 RESID 18 (E): HA 5.143 5.143 4.948 0.195 RESID 18 (E): C 175.469 175.469 176.315 -0.846 RESID 18 (E): CA 55.248 55.248 55.202 0.046 RESID 18 (E): CB 33.454 33.454 31.186 2.268 RESID 18 (E): H 8.437 8.437 8.479 -0.042 RESID 19 (N): N 123.988 123.988 121.181 2.807 RESID 19 (N): HA 5.097 5.097 4.793 0.304 RESID 19 (N): CA 50.916 50.916 52.967 -2.050 RESID 19 (N): CB 39.482 39.482 39.081 0.401 RESID 19 (N): H 8.779 8.779 8.412 0.367 RESID 20 (A): N 120.854 120.854 123.186 -2.332 RESID 20 (A): HA 4.239 4.239 4.152 0.087 RESID 20 (A): C 179.032 179.032 177.885 1.147 RESID 20 (A): CA 54.924 54.924 54.283 0.641 RESID 20 (A): CB 18.621 18.621 18.209 0.412 RESID 20 (A): H 8.616 8.616 8.473 0.143 RESID 21 (K): N 115.771 115.771 116.647 -0.876 RESID 21 (K): HA 4.497 4.497 4.232 0.265 RESID 21 (K): C 176.615 176.615 176.441 0.174 RESID 21 (K): CA 55.503 55.503 55.521 -0.018 RESID 21 (K): CB 32.742 32.742 32.025 0.717 RESID 21 (K): H 7.767 7.767 7.835 -0.068 RESID 22 (G): N 107.695 107.695 106.766 0.929 RESID 22 (G): C 174.843 174.843 174.032 0.811 RESID 22 (G): CA 45.297 45.297 45.212 0.085 RESID 22 (G): H 8.317 8.317 7.842 0.475 RESID 23 (W): N 121.316 121.316 120.959 0.357 RESID 23 (W): HA 4.815 4.815 4.879 -0.064 RESID 23 (W): C 176.754 176.754 176.486 0.268 RESID 23 (W): CA 58.291 58.291 54.855 3.436 RESID 23 (W): CB 28.127 28.127 28.124 0.003 RESID 23 (W): H 7.983 7.983 7.995 -0.012 RESID 24 (R): N 120.789 120.789 126.974 -6.185 RESID 24 (R): HA 5.496 5.496 4.886 0.610 RESID 24 (R): C 175.831 175.831 176.226 -0.395 RESID 24 (R): CA 54.755 54.755 54.540 0.215 RESID 24 (R): CB 33.735 33.735 29.986 3.749 RESID 24 (R): H 9.046 9.046 9.324 -0.278 RESID 25 (K): N 126.507 126.507 129.305 -2.798 RESID 25 (K): HA 5.081 5.081 4.792 0.289 RESID 25 (K): C 175.648 175.648 175.725 -0.077 RESID 25 (K): CA 56.071 56.071 57.153 -1.082 RESID 25 (K): CB 32.214 32.214 32.785 -0.571 RESID 25 (K): H 8.526 8.526 8.572 -0.046 RESID 26 (E): N 126.009 126.009 123.917 2.092 RESID 26 (E): HA 5.275 5.275 5.157 0.118 RESID 26 (E): C 174.894 174.894 174.217 0.677 RESID 26 (E): CA 55.271 55.271 55.107 0.164 RESID 26 (E): CB 33.781 33.781 34.914 -1.133 RESID 26 (E): H 9.125 9.125 9.321 -0.196 RESID 27 (L): N 121.930 121.930 124.304 -2.374 RESID 27 (L): HA 5.788 5.788 5.060 0.728 RESID 27 (L): C 173.941 173.941 174.405 -0.464 RESID 27 (L): CA 53.859 53.859 53.931 -0.071 RESID 27 (L): CB 44.020 44.020 44.350 -0.330 RESID 27 (L): H 8.938 8.938 9.131 -0.193 RESID 28 (N): N 124.630 124.630 125.087 -0.457 RESID 28 (N): HA 5.411 5.411 5.259 0.152 RESID 28 (N): C 174.366 174.366 173.336 1.030 RESID 28 (N): CA 52.063 52.063 52.261 -0.198 RESID 28 (N): CB 44.430 44.430 43.355 1.075 RESID 28 (N): H 9.345 9.345 8.322 1.023 RESID 29 (R): N 118.443 118.443 122.226 -3.783 RESID 29 (R): HA 5.058 5.058 4.953 0.105 RESID 29 (R): C 175.779 175.779 174.646 1.133 RESID 29 (R): CA 56.091 56.091 55.747 0.344 RESID 29 (R): CB 31.710 31.710 31.146 0.564 RESID 29 (R): H 9.109 9.109 8.993 0.116 RESID 30 (V): N 124.605 124.605 122.514 2.091 RESID 30 (V): HA 4.535 4.535 5.389 -0.854 RESID 30 (V): C 174.775 174.775 174.312 0.463 RESID 30 (V): CA 60.921 60.921 59.145 1.776 RESID 30 (V): CB 37.790 37.790 36.213 1.577 RESID 30 (V): H 9.054 9.054 8.727 0.327 RESID 31 (S): N 120.794 120.794 115.383 5.411 RESID 31 (S): HA 4.652 4.652 5.121 -0.469 RESID 31 (S): C 174.214 174.214 175.344 -1.130 RESID 31 (S): CA 56.279 56.279 57.086 -0.807 RESID 31 (S): CB 64.128 64.128 64.094 0.034 RESID 31 (S): H 8.667 8.667 8.910 -0.243 RESID 32 (W): N 132.303 132.303 127.912 4.391 RESID 32 (W): HA 5.105 5.105 4.533 0.572 RESID 32 (W): C 177.276 177.276 177.117 0.159 RESID 32 (W): CA 56.198 56.198 58.117 -1.919 RESID 32 (W): CB 29.968 29.968 27.981 1.987 RESID 32 (W): H 9.282 9.282 9.083 0.199 RESID 33 (N): N 124.979 124.979 123.551 1.428 RESID 33 (N): HA 4.257 4.257 4.400 -0.143 RESID 33 (N): C 174.030 174.030 174.772 -0.742 RESID 33 (N): CA 54.709 54.709 54.742 -0.034 RESID 33 (N): CB 37.921 37.921 36.936 0.985 RESID 33 (N): H 9.813 9.813 8.834 0.979 RESID 34 (D): N 111.880 111.880 114.004 -2.124 RESID 34 (D): HA 4.126 4.126 4.220 -0.094 RESID 34 (D): CA 56.130 56.130 55.867 0.263 RESID 34 (D): CB 39.760 39.760 40.187 -0.427 RESID 34 (D): H 9.251 9.251 8.314 0.937 RESID 35 (A): N 121.811 121.811 121.102 0.709 RESID 35 (A): HA 4.477 4.477 4.473 0.004 RESID 35 (A): C 177.778 177.778 177.261 0.517 RESID 35 (A): CA 51.528 51.528 52.649 -1.121 RESID 35 (A): CB 20.445 20.445 20.155 0.290 RESID 35 (A): H 7.625 7.625 7.727 -0.102 RESID 36 (E): N 121.068 121.068 121.471 -0.403 RESID 36 (E): HA 4.390 4.390 4.759 -0.369 RESID 36 (E): CA 55.276 55.276 52.067 3.209 RESID 36 (E): CB 28.575 28.575 31.087 -2.512 RESID 36 (E): H 8.658 8.658 8.331 0.327 RESID 37 (P): HA 4.289 4.289 4.574 -0.285 RESID 37 (P): C 175.799 175.799 175.870 -0.071 RESID 37 (P): CA 63.105 63.105 62.523 0.582 RESID 37 (P): CB 32.076 32.076 32.177 -0.101 RESID 38 (K): N 120.881 120.881 123.307 -2.426 RESID 38 (K): HA 4.700 4.700 4.302 0.398 RESID 38 (K): C 176.906 176.906 174.523 2.383 RESID 38 (K): CA 54.399 54.399 54.684 -0.285 RESID 38 (K): CB 37.217 37.217 36.666 0.551 RESID 38 (K): H 8.316 8.316 8.808 -0.492 RESID 39 (Y): N 119.792 119.792 118.522 1.270 RESID 39 (Y): HA 4.636 4.636 4.832 -0.196 RESID 39 (Y): C 175.834 175.834 174.701 1.133 RESID 39 (Y): CA 60.228 60.228 57.007 3.221 RESID 39 (Y): CB 38.683 38.683 38.946 -0.263 RESID 39 (Y): H 8.508 8.508 7.745 0.763 RESID 40 (D): N 126.502 126.502 123.099 3.403 RESID 40 (D): HA 5.597 5.597 5.382 0.215 RESID 40 (D): C 175.283 175.283 174.104 1.179 RESID 40 (D): CA 55.053 55.053 53.398 1.655 RESID 40 (D): CB 48.656 48.656 45.509 3.147 RESID 40 (D): H 9.219 9.219 8.484 0.735 RESID 41 (I): N 125.910 125.910 124.911 0.999 RESID 41 (I): HA 5.722 5.722 5.007 0.715 RESID 41 (I): C 174.167 174.167 173.609 0.558 RESID 41 (I): CA 60.734 60.734 59.827 0.907 RESID 41 (I): CB 40.198 40.198 39.854 0.344 RESID 41 (I): H 8.972 8.972 8.749 0.223 RESID 42 (R): N 120.300 120.300 126.834 -6.534 RESID 42 (R): HA 4.716 4.716 4.663 0.053 RESID 42 (R): CA 54.826 54.826 54.802 0.024 RESID 42 (R): CB 32.665 32.665 35.022 -2.357 RESID 42 (R): H 8.320 8.320 8.749 -0.429 RESID 43 (T): HA 5.585 5.585 5.348 0.237 RESID 43 (T): C 173.294 173.294 172.930 0.364 RESID 43 (T): CA 60.847 60.847 59.585 1.262 RESID 43 (T): CB 69.961 69.961 70.856 -0.895 RESID 44 (W): N 122.747 122.747 123.295 -0.548 RESID 44 (W): HA 4.945 4.945 4.814 0.131 RESID 44 (W): C 175.056 175.056 176.276 -1.220 RESID 44 (W): CA 56.107 56.107 55.300 0.807 RESID 44 (W): CB 34.506 34.506 31.902 2.604 RESID 44 (W): H 9.180 9.180 8.840 0.340 RESID 45 (S): N 117.385 117.385 116.999 0.386 RESID 45 (S): HA 2.300 2.300 4.673 -2.373 RESID 45 (S): CA 56.481 56.481 57.282 -0.801 RESID 45 (S): CB 60.743 60.743 61.908 -1.165 RESID 45 (S): H 7.879 7.879 8.652 -0.773 RESID 46 (P): HA 4.104 4.104 4.386 -0.282 RESID 46 (P): CA 64.990 64.990 65.579 -0.589 RESID 46 (P): CB 31.272 31.272 31.888 -0.616 RESID 47 (D): HA 4.520 4.520 4.720 -0.200 RESID 47 (D): C 175.629 175.629 175.143 0.486 RESID 47 (D): CA 53.453 53.453 52.980 0.473 RESID 47 (D): CB 40.239 40.239 40.865 -0.626 RESID 48 (H): N 111.320 111.320 115.811 -4.491 RESID 48 (H): HA 3.916 3.916 4.383 -0.467 RESID 48 (H): CA 60.347 60.347 57.608 2.739 RESID 48 (H): CB 25.499 25.499 27.780 -2.281 RESID 48 (H): H 8.269 8.269 8.158 0.111 RESID 49 (E): N 114.659 114.659 116.275 -1.616 RESID 49 (E): HA 4.447 4.447 4.201 0.246 RESID 49 (E): C 176.394 176.394 176.755 -0.361 RESID 49 (E): CA 57.940 57.940 57.599 0.341 RESID 49 (E): CB 30.641 30.641 30.212 0.429 RESID 49 (E): H 7.381 7.381 8.704 -1.323 RESID 50 (K): N 118.126 118.126 118.257 -0.131 RESID 50 (K): HA 4.665 4.665 4.704 -0.039 RESID 50 (K): CA 54.431 54.431 54.852 -0.421 RESID 50 (K): CB 36.543 36.543 36.173 0.370 RESID 50 (K): H 8.067 8.067 7.413 0.654 RESID 51 (M): HA 4.936 4.936 4.951 -0.015 RESID 51 (M): CA 54.048 54.048 53.153 0.895 RESID 51 (M): CB 33.768 33.768 35.843 -2.075 RESID 52 (G): C 173.534 173.534 172.097 1.437 RESID 52 (G): CA 43.060 43.060 44.475 -1.415 RESID 53 (K): N 118.012 118.012 120.209 -2.197 RESID 53 (K): HA 4.155 4.155 4.470 -0.315 RESID 53 (K): C 176.818 176.818 175.951 0.867 RESID 53 (K): CA 56.478 56.478 55.919 0.559 RESID 53 (K): CB 33.117 33.117 33.435 -0.318 RESID 53 (K): H 8.132 8.132 8.168 -0.036 RESID 54 (G): N 109.836 109.836 108.637 1.199 RESID 54 (G): C 170.848 170.848 172.779 -1.931 RESID 54 (G): CA 46.701 46.701 44.658 2.043 RESID 54 (G): H 8.079 8.079 8.151 -0.072 RESID 55 (I): N 119.382 119.382 121.900 -2.518 RESID 55 (I): HA 4.956 4.956 4.597 0.359 RESID 55 (I): C 171.737 171.737 173.624 -1.887 RESID 55 (I): CA 57.059 57.059 60.485 -3.426 RESID 55 (I): CB 44.241 44.241 41.596 2.645 RESID 55 (I): H 8.661 8.661 8.366 0.295 RESID 56 (T): N 113.795 113.795 122.417 -8.622 RESID 56 (T): HA 5.607 5.607 4.917 0.690 RESID 56 (T): C 174.417 174.417 173.722 0.695 RESID 56 (T): CA 59.098 59.098 61.661 -2.563 RESID 56 (T): CB 72.153 72.153 70.156 1.997 RESID 56 (T): H 7.916 7.916 8.445 -0.529 RESID 57 (L): N 121.044 121.044 127.888 -6.844 RESID 57 (L): HA 5.311 5.311 5.020 0.291 RESID 57 (L): C 176.150 176.150 175.872 0.278 RESID 57 (L): CA 53.264 53.264 53.707 -0.443 RESID 57 (L): CB 45.901 45.901 45.231 0.670 RESID 57 (L): H 9.421 9.421 9.201 0.220 RESID 58 (S): N 119.548 119.548 118.692 0.856 RESID 58 (S): HA 4.734 4.734 4.512 0.222 RESID 58 (S): C 174.786 174.786 175.842 -1.056 RESID 58 (S): CA 56.948 56.948 58.016 -1.068 RESID 58 (S): CB 65.726 65.726 64.102 1.624 RESID 58 (S): H 9.771 9.771 9.484 0.287 RESID 59 (E): N 120.827 120.827 122.669 -1.842 RESID 59 (E): HA 4.319 4.319 4.213 0.106 RESID 59 (E): C 179.806 179.806 178.947 0.859 RESID 59 (E): CA 60.913 60.913 60.606 0.307 RESID 59 (E): CB 29.538 29.538 29.381 0.157 RESID 59 (E): H 9.394 9.394 9.025 0.369 RESID 60 (E): N 119.587 119.587 119.649 -0.062 RESID 60 (E): HA 4.188 4.188 4.102 0.086 RESID 60 (E): C 179.686 179.686 178.819 0.867 RESID 60 (E): CA 60.279 60.279 59.528 0.751 RESID 60 (E): CB 29.559 29.559 28.776 0.783 RESID 60 (E): H 8.905 8.905 8.888 0.017 RESID 61 (E): N 120.145 120.145 120.029 0.116 RESID 61 (E): HA 4.037 4.037 4.108 -0.071 RESID 61 (E): C 178.530 178.530 178.833 -0.303 RESID 61 (E): CA 59.118 59.118 58.867 0.251 RESID 61 (E): CB 30.976 30.976 29.358 1.618 RESID 61 (E): H 8.013 8.013 8.350 -0.337 RESID 62 (F): N 119.925 119.925 120.611 -0.686 RESID 62 (F): HA 3.927 3.927 4.058 -0.131 RESID 62 (F): C 176.783 176.783 177.641 -0.858 RESID 62 (F): CA 61.827 61.827 61.416 0.410 RESID 62 (F): CB 40.216 40.216 38.860 1.356 RESID 62 (F): H 9.192 9.192 8.835 0.357 RESID 63 (G): N 104.854 104.854 107.212 -2.358 RESID 63 (G): C 176.854 176.854 175.964 0.890 RESID 63 (G): CA 47.178 47.178 47.433 -0.255 RESID 63 (G): H 8.316 8.316 8.642 -0.326 RESID 64 (V): N 123.719 123.719 123.033 0.686 RESID 64 (V): HA 3.663 3.663 3.717 -0.054 RESID 64 (V): C 177.644 177.644 177.918 -0.274 RESID 64 (V): CA 67.090 67.090 65.815 1.275 RESID 64 (V): CB 31.367 31.367 31.109 0.258 RESID 64 (V): H 7.759 7.759 7.695 0.064 RESID 65 (L): N 120.099 120.099 121.298 -1.199 RESID 65 (L): HA 3.672 3.672 3.919 -0.247 RESID 65 (L): C 177.636 177.636 178.645 -1.009 RESID 65 (L): CA 58.552 58.552 58.499 0.053 RESID 65 (L): CB 41.358 41.358 41.747 -0.389 RESID 65 (L): H 7.660 7.660 8.194 -0.534 RESID 66 (L): N 115.733 115.733 118.325 -2.592 RESID 66 (L): HA 3.556 3.556 3.621 -0.065 RESID 66 (L): C 179.729 179.729 178.807 0.922 RESID 66 (L): CA 58.069 58.069 58.110 -0.041 RESID 66 (L): CB 41.625 41.625 40.990 0.635 RESID 66 (L): H 8.083 8.083 8.176 -0.093 RESID 67 (K): N 119.120 119.120 119.949 -0.829 RESID 67 (K): HA 3.965 3.965 3.801 0.164 RESID 67 (K): C 179.379 179.379 179.004 0.375 RESID 67 (K): CA 59.227 59.227 59.846 -0.619 RESID 67 (K): CB 32.737 32.737 32.233 0.503 RESID 67 (K): H 7.861 7.861 8.257 -0.396 RESID 68 (E): N 116.924 116.924 118.839 -1.915 RESID 68 (E): HA 4.409 4.409 4.069 0.340 RESID 68 (E): CA 57.712 57.712 58.770 -1.058 RESID 68 (E): CB 29.586 29.586 29.406 0.180 RESID 68 (E): H 8.319 8.319 7.870 0.449 RESID 69 (L): N 120.032 120.032 119.948 0.084 RESID 69 (L): HA 4.107 4.107 3.963 0.144 RESID 69 (L): CA 57.563 57.563 57.467 0.096 RESID 69 (L): CB 41.373 41.373 41.539 -0.166 RESID 69 (L): H 8.233 8.233 8.531 -0.298 RESID 70 (G): N 105.472 105.472 105.590 -0.118 RESID 70 (G): C 174.986 174.986 175.613 -0.627 RESID 70 (G): CA 46.704 46.704 46.782 -0.078 RESID 70 (G): H 7.960 7.960 8.578 -0.618 RESID 71 (N): N 118.596 118.596 119.314 -0.718 RESID 71 (N): HA 4.681 4.681 4.863 -0.182 RESID 71 (N): C 176.412 176.412 177.744 -1.332 RESID 71 (N): CA 54.407 54.407 55.212 -0.805 RESID 71 (N): CB 38.729 38.729 38.790 -0.061 RESID 71 (N): H 7.857 7.857 7.719 0.138 RESID 72 (K): N 119.973 119.973 120.765 -0.792 RESID 72 (K): HA 4.282 4.282 4.119 0.163 RESID 72 (K): CA 57.338 57.338 58.306 -0.968 RESID 72 (K): CB 32.755 32.755 32.052 0.703 RESID 72 (K): H 8.100 8.100 7.904 0.196 RESID 73 (L): HA 4.281 4.281 4.357 -0.076 RESID 73 (L): CA 55.774 55.774 54.712 1.062 RESID 73 (L): CB 41.983 41.983 42.147 -0.164 N HA C CA CB H RESID 3 (D): ----- 0.077 -0.550 -1.029 0.297 ----- RESID 4 (K): 1.640 -0.177 0.043 1.275 1.514 0.310 RESID 5 (L): -0.066 0.042 -0.681 0.063 0.322 -0.048 RESID 6 (K): 0.908 -0.080 -0.722 -0.177 1.218 0.037 RESID 7 (F): 0.091 -0.137 -0.250 0.229 0.507 -0.531 RESID 8 (E): -0.169 -0.104 0.761 0.337 0.974 -0.530 RESID 9 (I): -0.473 -0.442 -0.975 0.070 -1.544 0.439 RESID 10 (I): 2.459 -0.225 -0.150 -1.735 -0.995 -0.564 RESID 11 (E): -0.587 -0.206 -0.506 0.418 1.351 -0.226 RESID 12 (E): 3.647 0.784 0.944 -2.656 0.080 -0.067 RESID 13 (L): -0.145 0.371 -0.941 1.843 -1.094 -0.184 RESID 14 (I): -2.505 0.063 0.713 0.953 2.804 0.112 RESID 15 (V): 3.030 -0.237 0.122 2.590 -1.307 0.422 RESID 16 (L): -1.913 -0.362 -0.814 1.549 -0.658 0.595 RESID 17 (S): -3.456 -0.093 0.007 -0.118 -1.036 -0.168 RESID 18 (E): -0.491 0.195 -0.846 0.046 2.268 -0.042 RESID 19 (N): 2.807 0.304 ----- -2.050 0.401 0.367 RESID 20 (A): -2.332 0.087 1.147 0.641 0.412 0.143 RESID 21 (K): -0.876 0.265 0.174 -0.018 0.717 -0.068 RESID 22 (G): 0.929 ----- 0.811 0.085 ----- 0.475 RESID 23 (W): 0.357 -0.064 0.268 3.436 0.003 -0.012 RESID 24 (R): -6.185 0.610 -0.395 0.215 3.749 -0.278 RESID 25 (K): -2.798 0.289 -0.077 -1.082 -0.571 -0.046 RESID 26 (E): 2.092 0.118 0.677 0.164 -1.133 -0.196 RESID 27 (L): -2.374 0.728 -0.464 -0.071 -0.330 -0.193 RESID 28 (N): -0.457 0.152 1.030 -0.198 1.075 1.023 RESID 29 (R): -3.783 0.105 1.133 0.344 0.564 0.116 RESID 30 (V): 2.091 -0.854 0.463 1.776 1.577 0.327 RESID 31 (S): 5.411 -0.469 -1.130 -0.807 0.034 -0.243 RESID 32 (W): 4.391 0.572 0.159 -1.919 1.987 0.199 RESID 33 (N): 1.428 -0.143 -0.742 -0.034 0.985 0.979 RESID 34 (D): -2.124 -0.094 ----- 0.263 -0.427 0.937 RESID 35 (A): 0.709 0.004 0.517 -1.121 0.290 -0.102 RESID 36 (E): -0.403 -0.369 ----- 3.209 -2.512 0.327 RESID 37 (P): ----- -0.285 -0.071 0.582 -0.101 ----- RESID 38 (K): -2.426 0.398 2.383 -0.285 0.551 -0.492 RESID 39 (Y): 1.270 -0.196 1.133 3.221 -0.263 0.763 RESID 40 (D): 3.403 0.215 1.179 1.655 3.147 0.735 RESID 41 (I): 0.999 0.715 0.558 0.907 0.344 0.223 RESID 42 (R): -6.534 0.053 ----- 0.024 -2.357 -0.429 RESID 43 (T): ----- 0.237 0.364 1.262 -0.895 ----- RESID 44 (W): -0.548 0.131 -1.220 0.807 2.604 0.340 RESID 45 (S): 0.386 -2.373 ----- -0.801 -1.165 -0.773 RESID 46 (P): ----- -0.282 ----- -0.589 -0.616 ----- RESID 47 (D): ----- -0.200 0.486 0.473 -0.626 ----- RESID 48 (H): -4.491 -0.467 ----- 2.739 -2.281 0.111 RESID 49 (E): -1.616 0.246 -0.361 0.341 0.429 -1.323 RESID 50 (K): -0.131 -0.039 ----- -0.421 0.370 0.654 RESID 51 (M): ----- -0.015 ----- 0.895 -2.075 ----- RESID 52 (G): ----- ----- 1.437 -1.415 ----- ----- RESID 53 (K): -2.197 -0.315 0.867 0.559 -0.318 -0.036 RESID 54 (G): 1.199 ----- -1.931 2.043 ----- -0.072 RESID 55 (I): -2.518 0.359 -1.887 -3.426 2.645 0.295 RESID 56 (T): -8.622 0.690 0.695 -2.563 1.997 -0.529 RESID 57 (L): -6.844 0.291 0.278 -0.443 0.670 0.220 RESID 58 (S): 0.856 0.222 -1.056 -1.068 1.624 0.287 RESID 59 (E): -1.842 0.106 0.859 0.307 0.157 0.369 RESID 60 (E): -0.062 0.086 0.867 0.751 0.783 0.017 RESID 61 (E): 0.116 -0.071 -0.303 0.251 1.618 -0.337 RESID 62 (F): -0.686 -0.131 -0.858 0.410 1.356 0.357 RESID 63 (G): -2.358 ----- 0.890 -0.255 ----- -0.326 RESID 64 (V): 0.686 -0.054 -0.274 1.275 0.258 0.064 RESID 65 (L): -1.199 -0.247 -1.009 0.053 -0.389 -0.534 RESID 66 (L): -2.592 -0.065 0.922 -0.041 0.635 -0.093 RESID 67 (K): -0.829 0.164 0.375 -0.619 0.503 -0.396 RESID 68 (E): -1.915 0.340 ----- -1.058 0.180 0.449 RESID 69 (L): 0.084 0.144 ----- 0.096 -0.166 -0.298 RESID 70 (G): -0.118 ----- -0.627 -0.078 ----- -0.618 RESID 71 (N): -0.718 -0.182 -1.332 -0.805 -0.061 0.138 RESID 72 (K): -0.792 0.163 ----- -0.968 0.703 0.196 RESID 73 (L): ----- -0.076 ----- 1.062 -0.164 ----- DATA CS_STAT_INFO N RMS: 2.657 ppm Count: 63 Average Difference: 0.622 +/- 2.604 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 77 Average Difference: -0.012 +/- 0.422 ppm DATA CS_STAT_INFO C RMS: 0.873 ppm Count: 58 Average Difference: -0.036 +/- 0.880 ppm DATA CS_STAT_INFO CA RMS: 1.307 ppm Count: 72 Average Difference: -0.163 +/- 1.306 ppm DATA CS_STAT_INFO CB RMS: 1.317 ppm Count: 67 Average Difference: -0.305 +/- 1.291 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 63 Average Difference: -0.036 +/- 0.443 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.074 4.074 4.521 -0.447 RESID 2 (A): CA 51.966 51.966 51.569 0.397 RESID 2 (A): CB 19.732 19.732 20.118 -0.386 RESID 3 (D): HA 4.632 4.632 4.492 0.140 RESID 3 (D): C 175.822 175.822 176.272 -0.450 RESID 3 (D): CA 54.440 54.440 55.565 -1.125 RESID 3 (D): CB 41.577 41.577 41.260 0.317 RESID 4 (K): N 121.655 121.655 119.742 1.913 RESID 4 (K): HA 4.379 4.379 4.494 -0.115 RESID 4 (K): C 176.011 176.011 175.393 0.618 RESID 4 (K): CA 56.213 56.213 55.145 1.067 RESID 4 (K): CB 33.407 33.407 31.828 1.579 RESID 4 (K): H 8.394 8.394 7.991 0.403 RESID 5 (L): N 125.369 125.369 124.789 0.580 RESID 5 (L): HA 4.351 4.351 4.348 0.003 RESID 5 (L): C 175.682 175.682 176.703 -1.021 RESID 5 (L): CA 55.117 55.117 54.704 0.413 RESID 5 (L): CB 43.197 43.197 42.883 0.314 RESID 5 (L): H 8.136 8.136 8.204 -0.068 RESID 6 (K): N 126.844 126.844 125.523 1.321 RESID 6 (K): HA 4.451 4.451 4.533 -0.082 RESID 6 (K): C 174.665 174.665 175.442 -0.777 RESID 6 (K): CA 55.974 55.974 56.181 -0.207 RESID 6 (K): CB 34.386 34.386 33.425 0.961 RESID 6 (K): H 8.615 8.615 8.565 0.050 RESID 7 (F): N 119.818 119.818 118.575 1.243 RESID 7 (F): HA 5.343 5.343 5.528 -0.185 RESID 7 (F): C 173.569 173.569 173.713 -0.144 RESID 7 (F): CA 55.813 55.813 55.973 -0.160 RESID 7 (F): CB 42.975 42.975 42.313 0.662 RESID 7 (F): H 7.734 7.734 8.199 -0.465 RESID 8 (E): N 119.165 119.165 119.102 0.063 RESID 8 (E): HA 4.158 4.158 4.226 -0.068 RESID 8 (E): C 175.026 175.026 174.267 0.759 RESID 8 (E): CA 55.221 55.221 54.827 0.395 RESID 8 (E): CB 33.699 33.699 32.705 0.994 RESID 8 (E): H 8.295 8.295 8.809 -0.514 RESID 9 (I): N 127.619 127.619 127.800 -0.181 RESID 9 (I): HA 3.768 3.768 4.312 -0.544 RESID 9 (I): C 174.902 174.902 175.924 -1.022 RESID 9 (I): CA 62.505 62.505 62.516 -0.011 RESID 9 (I): CB 36.094 36.094 37.650 -1.556 RESID 9 (I): H 9.157 9.157 8.704 0.453 RESID 10 (I): N 131.245 131.245 128.428 2.817 RESID 10 (I): HA 3.861 3.861 4.125 -0.264 RESID 10 (I): C 176.247 176.247 176.215 0.032 RESID 10 (I): CA 60.554 60.554 61.989 -1.435 RESID 10 (I): CB 37.406 37.406 38.399 -0.993 RESID 10 (I): H 8.428 8.428 8.979 -0.551 RESID 11 (E): N 117.669 117.669 118.926 -1.257 RESID 11 (E): HA 4.315 4.315 4.476 -0.161 RESID 11 (E): C 174.155 174.155 174.531 -0.376 RESID 11 (E): CA 55.755 55.755 55.567 0.188 RESID 11 (E): CB 34.386 34.386 32.806 1.580 RESID 11 (E): H 7.551 7.551 7.781 -0.230 RESID 12 (E): N 128.587 128.587 125.341 3.246 RESID 12 (E): HA 5.214 5.214 4.438 0.776 RESID 12 (E): C 176.877 176.877 176.082 0.795 RESID 12 (E): CA 54.801 54.801 56.976 -2.175 RESID 12 (E): CB 30.137 30.137 30.058 0.078 RESID 12 (E): H 8.762 8.762 8.822 -0.060 RESID 13 (L): N 122.508 122.508 122.311 0.197 RESID 13 (L): HA 4.872 4.872 4.690 0.182 RESID 13 (L): C 176.060 176.060 177.302 -1.242 RESID 13 (L): CA 57.372 57.372 55.347 2.025 RESID 13 (L): CB 42.284 42.284 43.615 -1.331 RESID 13 (L): H 8.058 8.058 8.465 -0.407 RESID 14 (I): N 115.422 115.422 118.059 -2.637 RESID 14 (I): HA 4.553 4.553 4.477 0.076 RESID 14 (I): C 174.893 174.893 174.089 0.804 RESID 14 (I): CA 60.586 60.586 59.472 1.114 RESID 14 (I): CB 44.329 44.329 41.238 3.091 RESID 14 (I): H 8.450 8.450 8.387 0.063 RESID 15 (V): N 129.108 129.108 124.751 4.357 RESID 15 (V): HA 4.196 4.196 4.381 -0.185 RESID 15 (V): C 175.180 175.180 174.788 0.392 RESID 15 (V): CA 63.288 63.288 61.307 1.981 RESID 15 (V): CB 32.117 32.117 33.369 -1.252 RESID 15 (V): H 8.867 8.867 8.428 0.439 RESID 16 (L): N 127.846 127.846 129.181 -1.335 RESID 16 (L): HA 4.317 4.317 4.685 -0.368 RESID 16 (L): C 176.070 176.070 177.230 -1.160 RESID 16 (L): CA 57.252 57.252 56.177 1.075 RESID 16 (L): CB 42.035 42.035 42.713 -0.678 RESID 16 (L): H 9.555 9.555 9.075 0.480 RESID 17 (S): N 107.073 107.073 110.190 -3.117 RESID 17 (S): HA 4.540 4.540 4.557 -0.017 RESID 17 (S): C 172.277 172.277 172.270 0.007 RESID 17 (S): CA 57.882 57.882 58.081 -0.199 RESID 17 (S): CB 64.046 64.046 65.015 -0.969 RESID 17 (S): H 7.699 7.699 7.711 -0.012 RESID 18 (E): N 119.235 119.235 120.365 -1.130 RESID 18 (E): HA 5.143 5.143 5.048 0.095 RESID 18 (E): C 175.469 175.469 176.230 -0.761 RESID 18 (E): CA 55.248 55.248 55.111 0.138 RESID 18 (E): CB 33.454 33.454 30.953 2.501 RESID 18 (E): H 8.437 8.437 8.519 -0.082 RESID 19 (N): N 123.988 123.988 120.345 3.643 RESID 19 (N): HA 5.097 5.097 4.795 0.302 RESID 19 (N): CA 50.916 50.916 52.669 -1.754 RESID 19 (N): CB 39.482 39.482 39.990 -0.508 RESID 19 (N): H 8.779 8.779 8.385 0.394 RESID 20 (A): N 120.854 120.854 122.817 -1.963 RESID 20 (A): HA 4.239 4.239 4.183 0.056 RESID 20 (A): C 179.032 179.032 178.135 0.897 RESID 20 (A): CA 54.924 54.924 54.241 0.683 RESID 20 (A): CB 18.621 18.621 18.657 -0.036 RESID 20 (A): H 8.616 8.616 8.685 -0.069 RESID 21 (K): N 115.771 115.771 116.648 -0.877 RESID 21 (K): HA 4.497 4.497 4.297 0.200 RESID 21 (K): C 176.615 176.615 176.870 -0.255 RESID 21 (K): CA 55.503 55.503 55.375 0.128 RESID 21 (K): CB 32.742 32.742 32.172 0.570 RESID 21 (K): H 7.767 7.767 7.638 0.129 RESID 22 (G): N 107.695 107.695 106.273 1.422 RESID 22 (G): C 174.843 174.843 174.110 0.733 RESID 22 (G): CA 45.297 45.297 45.150 0.147 RESID 22 (G): H 8.317 8.317 8.022 0.295 RESID 23 (W): N 121.316 121.316 121.257 0.059 RESID 23 (W): HA 4.815 4.815 4.885 -0.070 RESID 23 (W): C 176.754 176.754 176.989 -0.235 RESID 23 (W): CA 58.291 58.291 56.845 1.446 RESID 23 (W): CB 28.127 28.127 27.824 0.303 RESID 23 (W): H 7.983 7.983 7.545 0.438 RESID 24 (R): N 120.789 120.789 127.208 -6.419 RESID 24 (R): HA 5.496 5.496 4.756 0.740 RESID 24 (R): C 175.831 175.831 176.032 -0.201 RESID 24 (R): CA 54.755 54.755 54.666 0.089 RESID 24 (R): CB 33.735 33.735 30.097 3.638 RESID 24 (R): H 9.046 9.046 9.432 -0.386 RESID 25 (K): N 126.507 126.507 129.333 -2.826 RESID 25 (K): HA 5.081 5.081 4.727 0.354 RESID 25 (K): C 175.648 175.648 175.612 0.036 RESID 25 (K): CA 56.071 56.071 56.847 -0.776 RESID 25 (K): CB 32.214 32.214 32.428 -0.214 RESID 25 (K): H 8.526 8.526 9.118 -0.592 RESID 26 (E): N 126.009 126.009 123.754 2.255 RESID 26 (E): HA 5.275 5.275 5.006 0.269 RESID 26 (E): C 174.894 174.894 173.828 1.066 RESID 26 (E): CA 55.271 55.271 55.015 0.256 RESID 26 (E): CB 33.781 33.781 34.808 -1.027 RESID 26 (E): H 9.125 9.125 8.694 0.431 RESID 27 (L): N 121.930 121.930 123.506 -1.576 RESID 27 (L): HA 5.788 5.788 4.971 0.817 RESID 27 (L): C 173.941 173.941 174.228 -0.287 RESID 27 (L): CA 53.859 53.859 53.994 -0.135 RESID 27 (L): CB 44.020 44.020 44.649 -0.629 RESID 27 (L): H 8.938 8.938 8.954 -0.016 RESID 28 (N): N 124.630 124.630 124.686 -0.056 RESID 28 (N): HA 5.411 5.411 5.196 0.215 RESID 28 (N): C 174.366 174.366 173.232 1.134 RESID 28 (N): CA 52.063 52.063 52.171 -0.108 RESID 28 (N): CB 44.430 44.430 43.282 1.147 RESID 28 (N): H 9.345 9.345 8.323 1.022 RESID 29 (R): N 118.443 118.443 122.400 -3.957 RESID 29 (R): HA 5.058 5.058 4.870 0.188 RESID 29 (R): C 175.779 175.779 174.723 1.056 RESID 29 (R): CA 56.091 56.091 55.598 0.493 RESID 29 (R): CB 31.710 31.710 31.131 0.579 RESID 29 (R): H 9.109 9.109 9.017 0.092 RESID 30 (V): N 124.605 124.605 121.692 2.913 RESID 30 (V): HA 4.535 4.535 5.417 -0.882 RESID 30 (V): C 174.775 174.775 174.426 0.349 RESID 30 (V): CA 60.921 60.921 58.876 2.045 RESID 30 (V): CB 37.790 37.790 36.234 1.556 RESID 30 (V): H 9.054 9.054 8.967 0.087 RESID 31 (S): N 120.794 120.794 115.797 4.997 RESID 31 (S): HA 4.652 4.652 5.087 -0.435 RESID 31 (S): C 174.214 174.214 175.499 -1.285 RESID 31 (S): CA 56.279 56.279 56.951 -0.672 RESID 31 (S): CB 64.128 64.128 64.185 -0.057 RESID 31 (S): H 8.667 8.667 8.846 -0.179 RESID 32 (W): N 132.303 132.303 128.026 4.277 RESID 32 (W): HA 5.105 5.105 4.535 0.570 RESID 32 (W): C 177.276 177.276 177.152 0.124 RESID 32 (W): CA 56.198 56.198 57.900 -1.702 RESID 32 (W): CB 29.968 29.968 28.035 1.933 RESID 32 (W): H 9.282 9.282 9.133 0.149 RESID 33 (N): N 124.979 124.979 123.562 1.417 RESID 33 (N): HA 4.257 4.257 4.355 -0.098 RESID 33 (N): C 174.030 174.030 174.753 -0.723 RESID 33 (N): CA 54.709 54.709 54.774 -0.065 RESID 33 (N): CB 37.921 37.921 37.009 0.912 RESID 33 (N): H 9.813 9.813 8.845 0.968 RESID 34 (D): N 111.880 111.880 113.465 -1.585 RESID 34 (D): HA 4.126 4.126 4.234 -0.108 RESID 34 (D): CA 56.130 56.130 55.435 0.695 RESID 34 (D): CB 39.760 39.760 40.410 -0.650 RESID 34 (D): H 9.251 9.251 8.225 1.026 RESID 35 (A): N 121.811 121.811 121.383 0.428 RESID 35 (A): HA 4.477 4.477 4.481 -0.004 RESID 35 (A): C 177.778 177.778 177.116 0.662 RESID 35 (A): CA 51.528 51.528 52.730 -1.202 RESID 35 (A): CB 20.445 20.445 20.397 0.048 RESID 35 (A): H 7.625 7.625 7.820 -0.195 RESID 36 (E): N 121.068 121.068 121.603 -0.535 RESID 36 (E): HA 4.390 4.390 4.761 -0.371 RESID 36 (E): CA 55.276 55.276 52.084 3.192 RESID 36 (E): CB 28.575 28.575 31.261 -2.686 RESID 36 (E): H 8.658 8.658 8.260 0.398 RESID 37 (P): HA 4.289 4.289 4.682 -0.393 RESID 37 (P): C 175.799 175.799 175.986 -0.187 RESID 37 (P): CA 63.105 63.105 62.205 0.900 RESID 37 (P): CB 32.076 32.076 32.038 0.038 RESID 38 (K): N 120.881 120.881 123.063 -2.182 RESID 38 (K): HA 4.700 4.700 4.348 0.352 RESID 38 (K): C 176.906 176.906 174.667 2.239 RESID 38 (K): CA 54.399 54.399 54.498 -0.099 RESID 38 (K): CB 37.217 37.217 36.510 0.707 RESID 38 (K): H 8.316 8.316 8.811 -0.495 RESID 39 (Y): N 119.792 119.792 118.267 1.525 RESID 39 (Y): HA 4.636 4.636 4.817 -0.181 RESID 39 (Y): C 175.834 175.834 175.148 0.686 RESID 39 (Y): CA 60.228 60.228 57.330 2.898 RESID 39 (Y): CB 38.683 38.683 39.339 -0.656 RESID 39 (Y): H 8.508 8.508 7.695 0.813 RESID 40 (D): N 126.502 126.502 122.478 4.024 RESID 40 (D): HA 5.597 5.597 5.298 0.299 RESID 40 (D): C 175.283 175.283 174.059 1.224 RESID 40 (D): CA 55.053 55.053 53.836 1.217 RESID 40 (D): CB 48.656 48.656 45.341 3.315 RESID 40 (D): H 9.219 9.219 8.749 0.470 RESID 41 (I): N 125.910 125.910 125.153 0.757 RESID 41 (I): HA 5.722 5.722 4.972 0.750 RESID 41 (I): C 174.167 174.167 173.559 0.608 RESID 41 (I): CA 60.734 60.734 59.762 0.972 RESID 41 (I): CB 40.198 40.198 39.978 0.220 RESID 41 (I): H 8.972 8.972 8.701 0.271 RESID 42 (R): N 120.300 120.300 127.396 -7.096 RESID 42 (R): HA 4.716 4.716 4.848 -0.132 RESID 42 (R): CA 54.826 54.826 55.051 -0.225 RESID 42 (R): CB 32.665 32.665 35.586 -2.921 RESID 42 (R): H 8.320 8.320 8.681 -0.361 RESID 43 (T): HA 5.585 5.585 5.466 0.119 RESID 43 (T): C 173.294 173.294 173.733 -0.439 RESID 43 (T): CA 60.847 60.847 60.712 0.136 RESID 43 (T): CB 69.961 69.961 70.539 -0.578 RESID 44 (W): N 122.747 122.747 124.115 -1.368 RESID 44 (W): HA 4.945 4.945 4.783 0.162 RESID 44 (W): C 175.056 175.056 176.061 -1.005 RESID 44 (W): CA 56.107 56.107 55.408 0.698 RESID 44 (W): CB 34.506 34.506 31.730 2.776 RESID 44 (W): H 9.180 9.180 8.970 0.210 RESID 45 (S): N 117.385 117.385 116.815 0.570 RESID 45 (S): HA 2.300 2.300 4.863 -2.563 RESID 45 (S): CA 56.481 56.481 58.218 -1.736 RESID 45 (S): CB 60.743 60.743 62.645 -1.902 RESID 45 (S): H 7.879 7.879 8.506 -0.627 RESID 46 (P): HA 4.104 4.104 4.493 -0.389 RESID 46 (P): CA 64.990 64.990 65.320 -0.330 RESID 46 (P): CB 31.272 31.272 32.018 -0.746 RESID 47 (D): HA 4.520 4.520 4.605 -0.085 RESID 47 (D): C 175.629 175.629 175.520 0.109 RESID 47 (D): CA 53.453 53.453 53.045 0.408 RESID 47 (D): CB 40.239 40.239 41.221 -0.982 RESID 48 (H): N 111.320 111.320 114.774 -3.454 RESID 48 (H): HA 3.916 3.916 4.540 -0.624 RESID 48 (H): CA 60.347 60.347 56.987 3.360 RESID 48 (H): CB 25.499 25.499 28.826 -3.327 RESID 48 (H): H 8.269 8.269 8.176 0.093 RESID 49 (E): N 114.659 114.659 116.891 -2.232 RESID 49 (E): HA 4.447 4.447 4.248 0.199 RESID 49 (E): C 176.394 176.394 176.345 0.049 RESID 49 (E): CA 57.940 57.940 58.133 -0.193 RESID 49 (E): CB 30.641 30.641 30.378 0.263 RESID 49 (E): H 7.381 7.381 8.642 -1.261 RESID 50 (K): N 118.126 118.126 118.829 -0.703 RESID 50 (K): HA 4.665 4.665 4.486 0.179 RESID 50 (K): CA 54.431 54.431 54.755 -0.324 RESID 50 (K): CB 36.543 36.543 35.520 1.022 RESID 50 (K): H 8.067 8.067 7.659 0.408 RESID 51 (M): HA 4.936 4.936 4.352 0.584 RESID 51 (M): CA 54.048 54.048 52.924 1.124 RESID 51 (M): CB 33.768 33.768 35.020 -1.252 RESID 52 (G): C 173.534 173.534 172.231 1.303 RESID 52 (G): CA 43.060 43.060 44.474 -1.414 RESID 53 (K): N 118.012 118.012 120.053 -2.041 RESID 53 (K): HA 4.155 4.155 4.610 -0.455 RESID 53 (K): C 176.818 176.818 175.834 0.984 RESID 53 (K): CA 56.478 56.478 55.891 0.587 RESID 53 (K): CB 33.117 33.117 33.782 -0.665 RESID 53 (K): H 8.132 8.132 8.269 -0.137 RESID 54 (G): N 109.836 109.836 108.792 1.044 RESID 54 (G): C 170.848 170.848 172.935 -2.087 RESID 54 (G): CA 46.701 46.701 44.779 1.922 RESID 54 (G): H 8.079 8.079 8.235 -0.156 RESID 55 (I): N 119.382 119.382 122.199 -2.817 RESID 55 (I): HA 4.956 4.956 4.538 0.418 RESID 55 (I): C 171.737 171.737 173.927 -2.190 RESID 55 (I): CA 57.059 57.059 60.405 -3.346 RESID 55 (I): CB 44.241 44.241 41.312 2.929 RESID 55 (I): H 8.661 8.661 8.315 0.346 RESID 56 (T): N 113.795 113.795 122.607 -8.812 RESID 56 (T): HA 5.607 5.607 4.882 0.725 RESID 56 (T): C 174.417 174.417 173.667 0.750 RESID 56 (T): CA 59.098 59.098 61.840 -2.742 RESID 56 (T): CB 72.153 72.153 69.906 2.248 RESID 56 (T): H 7.916 7.916 8.490 -0.574 RESID 57 (L): N 121.044 121.044 127.783 -6.739 RESID 57 (L): HA 5.311 5.311 4.804 0.507 RESID 57 (L): C 176.150 176.150 175.719 0.431 RESID 57 (L): CA 53.264 53.264 53.843 -0.579 RESID 57 (L): CB 45.901 45.901 43.801 2.100 RESID 57 (L): H 9.421 9.421 9.137 0.284 RESID 58 (S): N 119.548 119.548 118.282 1.266 RESID 58 (S): HA 4.734 4.734 4.512 0.222 RESID 58 (S): C 174.786 174.786 175.868 -1.082 RESID 58 (S): CA 56.948 56.948 57.472 -0.524 RESID 58 (S): CB 65.726 65.726 65.179 0.547 RESID 58 (S): H 9.771 9.771 8.974 0.797 RESID 59 (E): N 120.827 120.827 122.905 -2.078 RESID 59 (E): HA 4.319 4.319 4.180 0.139 RESID 59 (E): C 179.806 179.806 178.617 1.189 RESID 59 (E): CA 60.913 60.913 61.212 -0.299 RESID 59 (E): CB 29.538 29.538 29.355 0.183 RESID 59 (E): H 9.394 9.394 9.086 0.308 RESID 60 (E): N 119.587 119.587 119.465 0.122 RESID 60 (E): HA 4.188 4.188 4.072 0.116 RESID 60 (E): C 179.686 179.686 178.813 0.873 RESID 60 (E): CA 60.279 60.279 59.558 0.721 RESID 60 (E): CB 29.559 29.559 28.741 0.818 RESID 60 (E): H 8.905 8.905 8.911 -0.006 RESID 61 (E): N 120.145 120.145 119.936 0.209 RESID 61 (E): HA 4.037 4.037 4.120 -0.083 RESID 61 (E): C 178.530 178.530 178.793 -0.263 RESID 61 (E): CA 59.118 59.118 58.749 0.369 RESID 61 (E): CB 30.976 30.976 29.419 1.557 RESID 61 (E): H 8.013 8.013 8.217 -0.204 RESID 62 (F): N 119.925 119.925 120.566 -0.641 RESID 62 (F): HA 3.927 3.927 3.974 -0.047 RESID 62 (F): C 176.783 176.783 177.820 -1.037 RESID 62 (F): CA 61.827 61.827 61.465 0.362 RESID 62 (F): CB 40.216 40.216 38.754 1.462 RESID 62 (F): H 9.192 9.192 8.942 0.250 RESID 63 (G): N 104.854 104.854 106.766 -1.912 RESID 63 (G): C 176.854 176.854 176.011 0.843 RESID 63 (G): CA 47.178 47.178 47.375 -0.197 RESID 63 (G): H 8.316 8.316 8.684 -0.368 RESID 64 (V): N 123.719 123.719 122.740 0.979 RESID 64 (V): HA 3.663 3.663 3.738 -0.075 RESID 64 (V): C 177.644 177.644 177.831 -0.187 RESID 64 (V): CA 67.090 67.090 65.574 1.516 RESID 64 (V): CB 31.367 31.367 31.145 0.222 RESID 64 (V): H 7.759 7.759 7.487 0.272 RESID 65 (L): N 120.099 120.099 121.447 -1.348 RESID 65 (L): HA 3.672 3.672 3.930 -0.258 RESID 65 (L): C 177.636 177.636 178.630 -0.994 RESID 65 (L): CA 58.552 58.552 58.547 0.005 RESID 65 (L): CB 41.358 41.358 41.715 -0.357 RESID 65 (L): H 7.660 7.660 8.394 -0.734 RESID 66 (L): N 115.733 115.733 118.139 -2.406 RESID 66 (L): HA 3.556 3.556 3.626 -0.070 RESID 66 (L): C 179.729 179.729 178.802 0.927 RESID 66 (L): CA 58.069 58.069 58.048 0.021 RESID 66 (L): CB 41.625 41.625 40.960 0.665 RESID 66 (L): H 8.083 8.083 8.019 0.064 RESID 67 (K): N 119.120 119.120 119.992 -0.872 RESID 67 (K): HA 3.965 3.965 3.801 0.164 RESID 67 (K): C 179.379 179.379 179.052 0.327 RESID 67 (K): CA 59.227 59.227 59.815 -0.587 RESID 67 (K): CB 32.737 32.737 32.200 0.537 RESID 67 (K): H 7.861 7.861 7.855 0.006 RESID 68 (E): N 116.924 116.924 118.624 -1.700 RESID 68 (E): HA 4.409 4.409 4.099 0.310 RESID 68 (E): CA 57.712 57.712 58.530 -0.818 RESID 68 (E): CB 29.586 29.586 29.529 0.057 RESID 68 (E): H 8.319 8.319 7.815 0.504 RESID 69 (L): N 120.032 120.032 120.066 -0.034 RESID 69 (L): HA 4.107 4.107 3.949 0.158 RESID 69 (L): CA 57.563 57.563 57.523 0.040 RESID 69 (L): CB 41.373 41.373 41.531 -0.158 RESID 69 (L): H 8.233 8.233 8.628 -0.395 RESID 70 (G): N 105.472 105.472 105.377 0.095 RESID 70 (G): C 174.986 174.986 176.050 -1.064 RESID 70 (G): CA 46.704 46.704 46.730 -0.027 RESID 70 (G): H 7.960 7.960 8.571 -0.611 RESID 71 (N): N 118.596 118.596 119.725 -1.129 RESID 71 (N): HA 4.681 4.681 4.753 -0.072 RESID 71 (N): C 176.412 176.412 177.794 -1.382 RESID 71 (N): CA 54.407 54.407 55.318 -0.911 RESID 71 (N): CB 38.729 38.729 38.561 0.168 RESID 71 (N): H 7.857 7.857 7.706 0.151 RESID 72 (K): N 119.973 119.973 120.463 -0.490 RESID 72 (K): HA 4.282 4.282 4.125 0.157 RESID 72 (K): CA 57.338 57.338 58.246 -0.908 RESID 72 (K): CB 32.755 32.755 32.116 0.639 RESID 72 (K): H 8.100 8.100 7.916 0.184 RESID 73 (L): HA 4.281 4.281 4.337 -0.056 RESID 73 (L): CA 55.774 55.774 54.629 1.145 RESID 73 (L): CB 41.983 41.983 42.044 -0.060 N HA C CA CB H RESID 3 (D): ----- 0.140 -0.450 -1.125 0.317 ----- RESID 4 (K): 1.913 -0.115 0.618 1.067 1.579 0.403 RESID 5 (L): 0.580 0.003 -1.021 0.413 0.314 -0.068 RESID 6 (K): 1.321 -0.082 -0.777 -0.207 0.961 0.050 RESID 7 (F): 1.243 -0.185 -0.144 -0.160 0.662 -0.465 RESID 8 (E): 0.063 -0.068 0.759 0.395 0.994 -0.514 RESID 9 (I): -0.181 -0.544 -1.022 -0.011 -1.556 0.453 RESID 10 (I): 2.817 -0.264 0.032 -1.435 -0.993 -0.551 RESID 11 (E): -1.257 -0.161 -0.376 0.188 1.580 -0.230 RESID 12 (E): 3.246 0.776 0.795 -2.175 0.078 -0.060 RESID 13 (L): 0.197 0.182 -1.242 2.025 -1.331 -0.407 RESID 14 (I): -2.637 0.076 0.804 1.114 3.091 0.063 RESID 15 (V): 4.357 -0.185 0.392 1.981 -1.252 0.439 RESID 16 (L): -1.335 -0.368 -1.160 1.075 -0.678 0.480 RESID 17 (S): -3.117 -0.017 0.007 -0.199 -0.969 -0.012 RESID 18 (E): -1.130 0.095 -0.761 0.138 2.501 -0.082 RESID 19 (N): 3.643 0.302 ----- -1.754 -0.508 0.394 RESID 20 (A): -1.963 0.056 0.897 0.683 -0.036 -0.069 RESID 21 (K): -0.877 0.200 -0.255 0.128 0.570 0.129 RESID 22 (G): 1.422 ----- 0.733 0.147 ----- 0.295 RESID 23 (W): 0.059 -0.070 -0.235 1.446 0.303 0.438 RESID 24 (R): -6.419 0.740 -0.201 0.089 3.638 -0.386 RESID 25 (K): -2.826 0.354 0.036 -0.776 -0.214 -0.592 RESID 26 (E): 2.255 0.269 1.066 0.256 -1.027 0.431 RESID 27 (L): -1.576 0.817 -0.287 -0.135 -0.629 -0.016 RESID 28 (N): -0.056 0.215 1.134 -0.108 1.147 1.022 RESID 29 (R): -3.957 0.188 1.056 0.493 0.579 0.092 RESID 30 (V): 2.913 -0.882 0.349 2.045 1.556 0.087 RESID 31 (S): 4.997 -0.435 -1.285 -0.672 -0.057 -0.179 RESID 32 (W): 4.277 0.570 0.124 -1.702 1.933 0.149 RESID 33 (N): 1.417 -0.098 -0.723 -0.065 0.912 0.968 RESID 34 (D): -1.585 -0.108 ----- 0.695 -0.650 1.026 RESID 35 (A): 0.428 -0.004 0.662 -1.202 0.048 -0.195 RESID 36 (E): -0.535 -0.371 ----- 3.192 -2.686 0.398 RESID 37 (P): ----- -0.393 -0.187 0.900 0.038 ----- RESID 38 (K): -2.182 0.352 2.239 -0.099 0.707 -0.495 RESID 39 (Y): 1.525 -0.181 0.686 2.898 -0.656 0.813 RESID 40 (D): 4.024 0.299 1.224 1.217 3.315 0.470 RESID 41 (I): 0.757 0.750 0.608 0.972 0.220 0.271 RESID 42 (R): -7.096 -0.132 ----- -0.225 -2.921 -0.361 RESID 43 (T): ----- 0.119 -0.439 0.136 -0.578 ----- RESID 44 (W): -1.368 0.162 -1.005 0.698 2.776 0.210 RESID 45 (S): 0.570 -2.563 ----- -1.736 -1.902 -0.627 RESID 46 (P): ----- -0.389 ----- -0.330 -0.746 ----- RESID 47 (D): ----- -0.085 0.109 0.408 -0.982 ----- RESID 48 (H): -3.454 -0.624 ----- 3.360 -3.327 0.093 RESID 49 (E): -2.232 0.199 0.049 -0.193 0.263 -1.261 RESID 50 (K): -0.703 0.179 ----- -0.324 1.022 0.408 RESID 51 (M): ----- 0.584 ----- 1.124 -1.252 ----- RESID 52 (G): ----- ----- 1.303 -1.414 ----- ----- RESID 53 (K): -2.041 -0.455 0.984 0.587 -0.665 -0.137 RESID 54 (G): 1.044 ----- -2.087 1.922 ----- -0.156 RESID 55 (I): -2.817 0.418 -2.190 -3.346 2.929 0.346 RESID 56 (T): -8.812 0.725 0.750 -2.742 2.248 -0.574 RESID 57 (L): -6.739 0.507 0.431 -0.579 2.100 0.284 RESID 58 (S): 1.266 0.222 -1.082 -0.524 0.547 0.797 RESID 59 (E): -2.078 0.139 1.189 -0.299 0.183 0.308 RESID 60 (E): 0.122 0.116 0.873 0.721 0.818 -0.006 RESID 61 (E): 0.209 -0.083 -0.263 0.369 1.557 -0.204 RESID 62 (F): -0.641 -0.047 -1.037 0.362 1.462 0.250 RESID 63 (G): -1.912 ----- 0.843 -0.197 ----- -0.368 RESID 64 (V): 0.979 -0.075 -0.187 1.516 0.222 0.272 RESID 65 (L): -1.348 -0.258 -0.994 0.005 -0.357 -0.734 RESID 66 (L): -2.406 -0.070 0.927 0.021 0.665 0.064 RESID 67 (K): -0.872 0.164 0.327 -0.587 0.537 0.006 RESID 68 (E): -1.700 0.310 ----- -0.818 0.057 0.504 RESID 69 (L): -0.034 0.158 ----- 0.040 -0.158 -0.395 RESID 70 (G): 0.095 ----- -1.064 -0.027 ----- -0.611 RESID 71 (N): -1.129 -0.072 -1.382 -0.911 0.168 0.151 RESID 72 (K): -0.490 0.157 ----- -0.908 0.639 0.184 RESID 73 (L): ----- -0.056 ----- 1.145 -0.060 ----- DATA CS_STAT_INFO N RMS: 2.729 ppm Count: 63 Average Difference: 0.504 +/- 2.703 ppm DATA CS_STAT_INFO HA RMS: 0.455 ppm Count: 77 Average Difference: -0.022 +/- 0.457 ppm DATA CS_STAT_INFO C RMS: 0.912 ppm Count: 58 Average Difference: -0.003 +/- 0.919 ppm DATA CS_STAT_INFO CA RMS: 1.221 ppm Count: 72 Average Difference: -0.130 +/- 1.222 ppm DATA CS_STAT_INFO CB RMS: 1.426 ppm Count: 67 Average Difference: -0.279 +/- 1.409 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 63 Average Difference: -0.048 +/- 0.452 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.074 4.074 4.595 -0.521 RESID 2 (A): CA 51.966 51.966 51.593 0.374 RESID 2 (A): CB 19.732 19.732 20.251 -0.519 RESID 3 (D): HA 4.632 4.632 4.435 0.197 RESID 3 (D): C 175.822 175.822 176.175 -0.353 RESID 3 (D): CA 54.440 54.440 55.560 -1.120 RESID 3 (D): CB 41.577 41.577 41.362 0.215 RESID 4 (K): N 121.655 121.655 119.285 2.370 RESID 4 (K): HA 4.379 4.379 4.524 -0.145 RESID 4 (K): C 176.011 176.011 175.302 0.709 RESID 4 (K): CA 56.213 56.213 55.138 1.075 RESID 4 (K): CB 33.407 33.407 31.999 1.408 RESID 4 (K): H 8.394 8.394 7.950 0.444 RESID 5 (L): N 125.369 125.369 124.958 0.411 RESID 5 (L): HA 4.351 4.351 4.375 -0.024 RESID 5 (L): C 175.682 175.682 176.606 -0.924 RESID 5 (L): CA 55.117 55.117 54.621 0.496 RESID 5 (L): CB 43.197 43.197 42.931 0.266 RESID 5 (L): H 8.136 8.136 8.244 -0.108 RESID 6 (K): N 126.844 126.844 126.442 0.402 RESID 6 (K): HA 4.451 4.451 4.448 0.003 RESID 6 (K): C 174.665 174.665 175.381 -0.716 RESID 6 (K): CA 55.974 55.974 56.367 -0.393 RESID 6 (K): CB 34.386 34.386 33.203 1.183 RESID 6 (K): H 8.615 8.615 8.588 0.027 RESID 7 (F): N 119.818 119.818 119.220 0.598 RESID 7 (F): HA 5.343 5.343 5.450 -0.107 RESID 7 (F): C 173.569 173.569 173.564 0.005 RESID 7 (F): CA 55.813 55.813 55.653 0.160 RESID 7 (F): CB 42.975 42.975 42.459 0.516 RESID 7 (F): H 7.734 7.734 8.180 -0.446 RESID 8 (E): N 119.165 119.165 119.519 -0.354 RESID 8 (E): HA 4.158 4.158 4.212 -0.054 RESID 8 (E): C 175.026 175.026 174.270 0.756 RESID 8 (E): CA 55.221 55.221 54.136 1.085 RESID 8 (E): CB 33.699 33.699 33.084 0.615 RESID 8 (E): H 8.295 8.295 8.612 -0.317 RESID 9 (I): N 127.619 127.619 127.070 0.549 RESID 9 (I): HA 3.768 3.768 4.180 -0.412 RESID 9 (I): C 174.902 174.902 175.534 -0.632 RESID 9 (I): CA 62.505 62.505 61.722 0.783 RESID 9 (I): CB 36.094 36.094 37.521 -1.427 RESID 9 (I): H 9.157 9.157 8.562 0.595 RESID 10 (I): N 131.245 131.245 127.875 3.370 RESID 10 (I): HA 3.861 3.861 4.020 -0.159 RESID 10 (I): C 176.247 176.247 176.436 -0.189 RESID 10 (I): CA 60.554 60.554 62.115 -1.561 RESID 10 (I): CB 37.406 37.406 38.231 -0.825 RESID 10 (I): H 8.428 8.428 8.538 -0.110 RESID 11 (E): N 117.669 117.669 119.231 -1.562 RESID 11 (E): HA 4.315 4.315 4.491 -0.176 RESID 11 (E): C 174.155 174.155 174.546 -0.391 RESID 11 (E): CA 55.755 55.755 55.447 0.308 RESID 11 (E): CB 34.386 34.386 32.306 2.080 RESID 11 (E): H 7.551 7.551 8.200 -0.649 RESID 12 (E): N 128.587 128.587 126.882 1.705 RESID 12 (E): HA 5.214 5.214 4.448 0.766 RESID 12 (E): C 176.877 176.877 176.282 0.595 RESID 12 (E): CA 54.801 54.801 57.601 -2.800 RESID 12 (E): CB 30.137 30.137 29.875 0.262 RESID 12 (E): H 8.762 8.762 8.957 -0.195 RESID 13 (L): N 122.508 122.508 122.220 0.288 RESID 13 (L): HA 4.872 4.872 4.735 0.137 RESID 13 (L): C 176.060 176.060 177.396 -1.336 RESID 13 (L): CA 57.372 57.372 55.366 2.006 RESID 13 (L): CB 42.284 42.284 43.619 -1.335 RESID 13 (L): H 8.058 8.058 8.661 -0.603 RESID 14 (I): N 115.422 115.422 118.425 -3.003 RESID 14 (I): HA 4.553 4.553 4.480 0.073 RESID 14 (I): C 174.893 174.893 174.062 0.831 RESID 14 (I): CA 60.586 60.586 59.572 1.014 RESID 14 (I): CB 44.329 44.329 41.078 3.251 RESID 14 (I): H 8.450 8.450 8.468 -0.018 RESID 15 (V): N 129.108 129.108 125.971 3.137 RESID 15 (V): HA 4.196 4.196 4.352 -0.156 RESID 15 (V): C 175.180 175.180 174.956 0.224 RESID 15 (V): CA 63.288 63.288 61.442 1.846 RESID 15 (V): CB 32.117 32.117 33.089 -0.972 RESID 15 (V): H 8.867 8.867 8.519 0.348 RESID 16 (L): N 127.846 127.846 129.533 -1.687 RESID 16 (L): HA 4.317 4.317 4.627 -0.310 RESID 16 (L): C 176.070 176.070 177.247 -1.177 RESID 16 (L): CA 57.252 57.252 56.401 0.851 RESID 16 (L): CB 42.035 42.035 42.626 -0.591 RESID 16 (L): H 9.555 9.555 8.897 0.658 RESID 17 (S): N 107.073 107.073 109.910 -2.837 RESID 17 (S): HA 4.540 4.540 4.573 -0.033 RESID 17 (S): C 172.277 172.277 172.358 -0.081 RESID 17 (S): CA 57.882 57.882 57.999 -0.117 RESID 17 (S): CB 64.046 64.046 65.036 -0.990 RESID 17 (S): H 7.699 7.699 7.657 0.042 RESID 18 (E): N 119.235 119.235 119.878 -0.643 RESID 18 (E): HA 5.143 5.143 4.893 0.250 RESID 18 (E): C 175.469 175.469 176.443 -0.974 RESID 18 (E): CA 55.248 55.248 55.467 -0.219 RESID 18 (E): CB 33.454 33.454 30.854 2.600 RESID 18 (E): H 8.437 8.437 8.510 -0.073 RESID 19 (N): N 123.988 123.988 118.609 5.379 RESID 19 (N): HA 5.097 5.097 4.911 0.186 RESID 19 (N): CA 50.916 50.916 52.450 -1.534 RESID 19 (N): CB 39.482 39.482 39.987 -0.505 RESID 19 (N): H 8.779 8.779 8.128 0.651 RESID 20 (A): N 120.854 120.854 123.484 -2.630 RESID 20 (A): HA 4.239 4.239 4.171 0.068 RESID 20 (A): C 179.032 179.032 177.672 1.360 RESID 20 (A): CA 54.924 54.924 54.478 0.446 RESID 20 (A): CB 18.621 18.621 18.483 0.138 RESID 20 (A): H 8.616 8.616 8.479 0.137 RESID 21 (K): N 115.771 115.771 116.646 -0.875 RESID 21 (K): HA 4.497 4.497 4.262 0.235 RESID 21 (K): C 176.615 176.615 176.550 0.065 RESID 21 (K): CA 55.503 55.503 55.461 0.042 RESID 21 (K): CB 32.742 32.742 32.062 0.680 RESID 21 (K): H 7.767 7.767 7.754 0.013 RESID 22 (G): N 107.695 107.695 106.588 1.107 RESID 22 (G): C 174.843 174.843 173.881 0.962 RESID 22 (G): CA 45.297 45.297 45.260 0.038 RESID 22 (G): H 8.317 8.317 7.891 0.426 RESID 23 (W): N 121.316 121.316 121.252 0.064 RESID 23 (W): HA 4.815 4.815 4.757 0.058 RESID 23 (W): C 176.754 176.754 176.535 0.219 RESID 23 (W): CA 58.291 58.291 55.334 2.957 RESID 23 (W): CB 28.127 28.127 27.844 0.283 RESID 23 (W): H 7.983 7.983 8.002 -0.019 RESID 24 (R): N 120.789 120.789 127.192 -6.403 RESID 24 (R): HA 5.496 5.496 4.599 0.897 RESID 24 (R): C 175.831 175.831 175.699 0.132 RESID 24 (R): CA 54.755 54.755 54.761 -0.006 RESID 24 (R): CB 33.735 33.735 29.775 3.960 RESID 24 (R): H 9.046 9.046 9.318 -0.272 RESID 25 (K): N 126.507 126.507 128.960 -2.453 RESID 25 (K): HA 5.081 5.081 4.383 0.698 RESID 25 (K): C 175.648 175.648 175.465 0.183 RESID 25 (K): CA 56.071 56.071 56.894 -0.823 RESID 25 (K): CB 32.214 32.214 32.250 -0.036 RESID 25 (K): H 8.526 8.526 8.751 -0.225 RESID 26 (E): N 126.009 126.009 123.548 2.461 RESID 26 (E): HA 5.275 5.275 4.987 0.288 RESID 26 (E): C 174.894 174.894 173.797 1.097 RESID 26 (E): CA 55.271 55.271 54.868 0.403 RESID 26 (E): CB 33.781 33.781 34.705 -0.923 RESID 26 (E): H 9.125 9.125 8.568 0.557 RESID 27 (L): N 121.930 121.930 124.122 -2.192 RESID 27 (L): HA 5.788 5.788 5.001 0.787 RESID 27 (L): C 173.941 173.941 174.297 -0.356 RESID 27 (L): CA 53.859 53.859 53.888 -0.029 RESID 27 (L): CB 44.020 44.020 44.376 -0.356 RESID 27 (L): H 8.938 8.938 9.138 -0.200 RESID 28 (N): N 124.630 124.630 124.934 -0.304 RESID 28 (N): HA 5.411 5.411 5.281 0.130 RESID 28 (N): C 174.366 174.366 173.281 1.085 RESID 28 (N): CA 52.063 52.063 52.318 -0.255 RESID 28 (N): CB 44.430 44.430 43.531 0.899 RESID 28 (N): H 9.345 9.345 8.446 0.899 RESID 29 (R): N 118.443 118.443 122.820 -4.377 RESID 29 (R): HA 5.058 5.058 4.862 0.196 RESID 29 (R): C 175.779 175.779 174.809 0.970 RESID 29 (R): CA 56.091 56.091 55.592 0.499 RESID 29 (R): CB 31.710 31.710 31.140 0.570 RESID 29 (R): H 9.109 9.109 9.092 0.017 RESID 30 (V): N 124.605 124.605 121.630 2.975 RESID 30 (V): HA 4.535 4.535 5.401 -0.866 RESID 30 (V): C 174.775 174.775 174.415 0.360 RESID 30 (V): CA 60.921 60.921 58.795 2.126 RESID 30 (V): CB 37.790 37.790 36.197 1.593 RESID 30 (V): H 9.054 9.054 8.685 0.369 RESID 31 (S): N 120.794 120.794 115.254 5.540 RESID 31 (S): HA 4.652 4.652 5.174 -0.522 RESID 31 (S): C 174.214 174.214 175.441 -1.227 RESID 31 (S): CA 56.279 56.279 56.934 -0.655 RESID 31 (S): CB 64.128 64.128 64.240 -0.113 RESID 31 (S): H 8.667 8.667 8.907 -0.240 RESID 32 (W): N 132.303 132.303 127.651 4.652 RESID 32 (W): HA 5.105 5.105 4.526 0.579 RESID 32 (W): C 177.276 177.276 177.197 0.079 RESID 32 (W): CA 56.198 56.198 57.774 -1.576 RESID 32 (W): CB 29.968 29.968 28.072 1.896 RESID 32 (W): H 9.282 9.282 9.183 0.099 RESID 33 (N): N 124.979 124.979 123.432 1.547 RESID 33 (N): HA 4.257 4.257 4.358 -0.101 RESID 33 (N): C 174.030 174.030 174.751 -0.721 RESID 33 (N): CA 54.709 54.709 54.756 -0.047 RESID 33 (N): CB 37.921 37.921 36.997 0.924 RESID 33 (N): H 9.813 9.813 8.851 0.962 RESID 34 (D): N 111.880 111.880 113.391 -1.511 RESID 34 (D): HA 4.126 4.126 4.223 -0.097 RESID 34 (D): CA 56.130 56.130 55.418 0.712 RESID 34 (D): CB 39.760 39.760 40.364 -0.604 RESID 34 (D): H 9.251 9.251 8.211 1.040 RESID 35 (A): N 121.811 121.811 121.207 0.604 RESID 35 (A): HA 4.477 4.477 4.495 -0.018 RESID 35 (A): C 177.778 177.778 176.949 0.829 RESID 35 (A): CA 51.528 51.528 52.591 -1.063 RESID 35 (A): CB 20.445 20.445 20.427 0.018 RESID 35 (A): H 7.625 7.625 7.777 -0.152 RESID 36 (E): N 121.068 121.068 121.949 -0.881 RESID 36 (E): HA 4.390 4.390 4.694 -0.304 RESID 36 (E): CA 55.276 55.276 52.342 2.934 RESID 36 (E): CB 28.575 28.575 30.970 -2.395 RESID 36 (E): H 8.658 8.658 8.218 0.440 RESID 37 (P): HA 4.289 4.289 4.721 -0.432 RESID 37 (P): C 175.799 175.799 175.986 -0.187 RESID 37 (P): CA 63.105 63.105 62.035 1.070 RESID 37 (P): CB 32.076 32.076 31.810 0.266 RESID 38 (K): N 120.881 120.881 123.468 -2.587 RESID 38 (K): HA 4.700 4.700 4.306 0.394 RESID 38 (K): C 176.906 176.906 174.778 2.128 RESID 38 (K): CA 54.399 54.399 54.768 -0.369 RESID 38 (K): CB 37.217 37.217 36.460 0.757 RESID 38 (K): H 8.316 8.316 8.814 -0.498 RESID 39 (Y): N 119.792 119.792 118.961 0.831 RESID 39 (Y): HA 4.636 4.636 4.559 0.077 RESID 39 (Y): C 175.834 175.834 175.299 0.535 RESID 39 (Y): CA 60.228 60.228 57.720 2.508 RESID 39 (Y): CB 38.683 38.683 39.090 -0.407 RESID 39 (Y): H 8.508 8.508 7.742 0.766 RESID 40 (D): N 126.502 126.502 122.121 4.381 RESID 40 (D): HA 5.597 5.597 5.268 0.329 RESID 40 (D): C 175.283 175.283 173.953 1.330 RESID 40 (D): CA 55.053 55.053 53.928 1.125 RESID 40 (D): CB 48.656 48.656 45.452 3.204 RESID 40 (D): H 9.219 9.219 8.665 0.554 RESID 41 (I): N 125.910 125.910 124.420 1.490 RESID 41 (I): HA 5.722 5.722 4.961 0.761 RESID 41 (I): C 174.167 174.167 173.418 0.749 RESID 41 (I): CA 60.734 60.734 59.578 1.156 RESID 41 (I): CB 40.198 40.198 40.101 0.097 RESID 41 (I): H 8.972 8.972 8.848 0.124 RESID 42 (R): N 120.300 120.300 126.791 -6.491 RESID 42 (R): HA 4.716 4.716 4.601 0.115 RESID 42 (R): CA 54.826 54.826 54.865 -0.039 RESID 42 (R): CB 32.665 32.665 35.294 -2.629 RESID 42 (R): H 8.320 8.320 8.595 -0.275 RESID 43 (T): HA 5.585 5.585 4.889 0.696 RESID 43 (T): C 173.294 173.294 172.734 0.560 RESID 43 (T): CA 60.847 60.847 59.596 1.251 RESID 43 (T): CB 69.961 69.961 70.372 -0.411 RESID 44 (W): N 122.747 122.747 123.290 -0.543 RESID 44 (W): HA 4.945 4.945 4.934 0.011 RESID 44 (W): C 175.056 175.056 176.275 -1.219 RESID 44 (W): CA 56.107 56.107 54.950 1.157 RESID 44 (W): CB 34.506 34.506 31.572 2.934 RESID 44 (W): H 9.180 9.180 7.995 1.185 RESID 45 (S): N 117.385 117.385 116.650 0.735 RESID 45 (S): HA 2.300 2.300 4.707 -2.407 RESID 45 (S): CA 56.481 56.481 58.840 -2.359 RESID 45 (S): CB 60.743 60.743 62.566 -1.823 RESID 45 (S): H 7.879 7.879 8.396 -0.517 RESID 46 (P): HA 4.104 4.104 4.540 -0.436 RESID 46 (P): CA 64.990 64.990 65.191 -0.201 RESID 46 (P): CB 31.272 31.272 32.070 -0.798 RESID 47 (D): HA 4.520 4.520 4.639 -0.119 RESID 47 (D): C 175.629 175.629 176.281 -0.652 RESID 47 (D): CA 53.453 53.453 53.234 0.219 RESID 47 (D): CB 40.239 40.239 41.087 -0.848 RESID 48 (H): N 111.320 111.320 115.582 -4.262 RESID 48 (H): HA 3.916 3.916 4.428 -0.512 RESID 48 (H): CA 60.347 60.347 56.992 3.355 RESID 48 (H): CB 25.499 25.499 28.180 -2.681 RESID 48 (H): H 8.269 8.269 8.132 0.137 RESID 49 (E): N 114.659 114.659 117.956 -3.297 RESID 49 (E): HA 4.447 4.447 4.228 0.219 RESID 49 (E): C 176.394 176.394 176.153 0.241 RESID 49 (E): CA 57.940 57.940 57.592 0.348 RESID 49 (E): CB 30.641 30.641 30.480 0.161 RESID 49 (E): H 7.381 7.381 8.488 -1.107 RESID 50 (K): N 118.126 118.126 117.863 0.263 RESID 50 (K): HA 4.665 4.665 4.489 0.176 RESID 50 (K): CA 54.431 54.431 54.989 -0.558 RESID 50 (K): CB 36.543 36.543 35.507 1.036 RESID 50 (K): H 8.067 8.067 7.619 0.448 RESID 51 (M): HA 4.936 4.936 5.318 -0.382 RESID 51 (M): CA 54.048 54.048 53.477 0.571 RESID 51 (M): CB 33.768 33.768 35.579 -1.811 RESID 52 (G): C 173.534 173.534 172.761 0.773 RESID 52 (G): CA 43.060 43.060 44.334 -1.274 RESID 53 (K): N 118.012 118.012 121.009 -2.997 RESID 53 (K): HA 4.155 4.155 4.647 -0.492 RESID 53 (K): C 176.818 176.818 176.358 0.460 RESID 53 (K): CA 56.478 56.478 55.802 0.676 RESID 53 (K): CB 33.117 33.117 33.737 -0.620 RESID 53 (K): H 8.132 8.132 8.344 -0.212 RESID 54 (G): N 109.836 109.836 109.257 0.579 RESID 54 (G): C 170.848 170.848 172.827 -1.979 RESID 54 (G): CA 46.701 46.701 44.813 1.888 RESID 54 (G): H 8.079 8.079 8.290 -0.211 RESID 55 (I): N 119.382 119.382 121.746 -2.364 RESID 55 (I): HA 4.956 4.956 4.609 0.347 RESID 55 (I): C 171.737 171.737 173.776 -2.039 RESID 55 (I): CA 57.059 57.059 60.471 -3.412 RESID 55 (I): CB 44.241 44.241 41.516 2.725 RESID 55 (I): H 8.661 8.661 8.386 0.275 RESID 56 (T): N 113.795 113.795 122.861 -9.066 RESID 56 (T): HA 5.607 5.607 4.775 0.832 RESID 56 (T): C 174.417 174.417 173.669 0.748 RESID 56 (T): CA 59.098 59.098 61.842 -2.744 RESID 56 (T): CB 72.153 72.153 69.998 2.155 RESID 56 (T): H 7.916 7.916 8.458 -0.542 RESID 57 (L): N 121.044 121.044 128.212 -7.168 RESID 57 (L): HA 5.311 5.311 4.677 0.634 RESID 57 (L): C 176.150 176.150 175.607 0.543 RESID 57 (L): CA 53.264 53.264 53.876 -0.612 RESID 57 (L): CB 45.901 45.901 43.795 2.106 RESID 57 (L): H 9.421 9.421 9.092 0.329 RESID 58 (S): N 119.548 119.548 119.334 0.214 RESID 58 (S): HA 4.734 4.734 4.505 0.229 RESID 58 (S): C 174.786 174.786 175.677 -0.891 RESID 58 (S): CA 56.948 56.948 57.806 -0.858 RESID 58 (S): CB 65.726 65.726 64.128 1.598 RESID 58 (S): H 9.771 9.771 9.279 0.492 RESID 59 (E): N 120.827 120.827 123.053 -2.226 RESID 59 (E): HA 4.319 4.319 4.213 0.106 RESID 59 (E): C 179.806 179.806 178.903 0.903 RESID 59 (E): CA 60.913 60.913 60.688 0.225 RESID 59 (E): CB 29.538 29.538 29.381 0.157 RESID 59 (E): H 9.394 9.394 9.024 0.370 RESID 60 (E): N 119.587 119.587 119.584 0.003 RESID 60 (E): HA 4.188 4.188 4.090 0.098 RESID 60 (E): C 179.686 179.686 178.827 0.859 RESID 60 (E): CA 60.279 60.279 59.538 0.741 RESID 60 (E): CB 29.559 29.559 28.770 0.789 RESID 60 (E): H 8.905 8.905 8.892 0.013 RESID 61 (E): N 120.145 120.145 119.930 0.215 RESID 61 (E): HA 4.037 4.037 4.117 -0.080 RESID 61 (E): C 178.530 178.530 178.782 -0.252 RESID 61 (E): CA 59.118 59.118 58.812 0.306 RESID 61 (E): CB 30.976 30.976 29.412 1.564 RESID 61 (E): H 8.013 8.013 8.143 -0.130 RESID 62 (F): N 119.925 119.925 120.530 -0.605 RESID 62 (F): HA 3.927 3.927 3.975 -0.048 RESID 62 (F): C 176.783 176.783 177.810 -1.027 RESID 62 (F): CA 61.827 61.827 61.537 0.290 RESID 62 (F): CB 40.216 40.216 38.697 1.520 RESID 62 (F): H 9.192 9.192 8.998 0.194 RESID 63 (G): N 104.854 104.854 106.660 -1.806 RESID 63 (G): C 176.854 176.854 176.141 0.713 RESID 63 (G): CA 47.178 47.178 47.393 -0.215 RESID 63 (G): H 8.316 8.316 8.718 -0.402 RESID 64 (V): N 123.719 123.719 122.807 0.912 RESID 64 (V): HA 3.663 3.663 3.753 -0.090 RESID 64 (V): C 177.644 177.644 177.914 -0.270 RESID 64 (V): CA 67.090 67.090 65.450 1.640 RESID 64 (V): CB 31.367 31.367 31.142 0.225 RESID 64 (V): H 7.759 7.759 7.511 0.248 RESID 65 (L): N 120.099 120.099 121.501 -1.402 RESID 65 (L): HA 3.672 3.672 3.931 -0.259 RESID 65 (L): C 177.636 177.636 178.640 -1.004 RESID 65 (L): CA 58.552 58.552 58.589 -0.037 RESID 65 (L): CB 41.358 41.358 41.741 -0.383 RESID 65 (L): H 7.660 7.660 8.403 -0.743 RESID 66 (L): N 115.733 115.733 118.018 -2.285 RESID 66 (L): HA 3.556 3.556 3.622 -0.066 RESID 66 (L): C 179.729 179.729 178.824 0.905 RESID 66 (L): CA 58.069 58.069 58.060 0.009 RESID 66 (L): CB 41.625 41.625 40.895 0.730 RESID 66 (L): H 8.083 8.083 8.127 -0.044 RESID 67 (K): N 119.120 119.120 119.979 -0.859 RESID 67 (K): HA 3.965 3.965 3.803 0.162 RESID 67 (K): C 179.379 179.379 179.023 0.356 RESID 67 (K): CA 59.227 59.227 59.784 -0.557 RESID 67 (K): CB 32.737 32.737 32.203 0.534 RESID 67 (K): H 7.861 7.861 7.764 0.097 RESID 68 (E): N 116.924 116.924 118.973 -2.049 RESID 68 (E): HA 4.409 4.409 4.078 0.331 RESID 68 (E): CA 57.712 57.712 58.676 -0.964 RESID 68 (E): CB 29.586 29.586 29.399 0.187 RESID 68 (E): H 8.319 8.319 7.891 0.428 RESID 69 (L): N 120.032 120.032 120.015 0.017 RESID 69 (L): HA 4.107 4.107 3.940 0.167 RESID 69 (L): CA 57.563 57.563 57.534 0.029 RESID 69 (L): CB 41.373 41.373 41.541 -0.168 RESID 69 (L): H 8.233 8.233 8.628 -0.395 RESID 70 (G): N 105.472 105.472 105.336 0.136 RESID 70 (G): C 174.986 174.986 175.434 -0.448 RESID 70 (G): CA 46.704 46.704 46.737 -0.034 RESID 70 (G): H 7.960 7.960 8.505 -0.545 RESID 71 (N): N 118.596 118.596 119.319 -0.723 RESID 71 (N): HA 4.681 4.681 4.801 -0.120 RESID 71 (N): C 176.412 176.412 177.977 -1.565 RESID 71 (N): CA 54.407 54.407 55.117 -0.710 RESID 71 (N): CB 38.729 38.729 38.662 0.067 RESID 71 (N): H 7.857 7.857 7.689 0.168 RESID 72 (K): N 119.973 119.973 120.413 -0.440 RESID 72 (K): HA 4.282 4.282 4.137 0.145 RESID 72 (K): CA 57.338 57.338 58.060 -0.722 RESID 72 (K): CB 32.755 32.755 32.008 0.747 RESID 72 (K): H 8.100 8.100 8.141 -0.041 RESID 73 (L): HA 4.281 4.281 4.317 -0.036 RESID 73 (L): CA 55.774 55.774 54.899 0.875 RESID 73 (L): CB 41.983 41.983 42.170 -0.187 N HA C CA CB H RESID 3 (D): ----- 0.197 -0.353 -1.120 0.215 ----- RESID 4 (K): 2.370 -0.145 0.709 1.075 1.408 0.444 RESID 5 (L): 0.411 -0.024 -0.924 0.496 0.266 -0.108 RESID 6 (K): 0.402 0.003 -0.716 -0.393 1.183 0.027 RESID 7 (F): 0.598 -0.107 0.005 0.160 0.516 -0.446 RESID 8 (E): -0.354 -0.054 0.756 1.085 0.615 -0.317 RESID 9 (I): 0.549 -0.412 -0.632 0.783 -1.427 0.595 RESID 10 (I): 3.370 -0.159 -0.189 -1.561 -0.825 -0.110 RESID 11 (E): -1.562 -0.176 -0.391 0.308 2.080 -0.649 RESID 12 (E): 1.705 0.766 0.595 -2.800 0.262 -0.195 RESID 13 (L): 0.288 0.137 -1.336 2.006 -1.335 -0.603 RESID 14 (I): -3.003 0.073 0.831 1.014 3.251 -0.018 RESID 15 (V): 3.137 -0.156 0.224 1.846 -0.972 0.348 RESID 16 (L): -1.687 -0.310 -1.177 0.851 -0.591 0.658 RESID 17 (S): -2.837 -0.033 -0.081 -0.117 -0.990 0.042 RESID 18 (E): -0.643 0.250 -0.974 -0.219 2.600 -0.073 RESID 19 (N): 5.379 0.186 ----- -1.534 -0.505 0.651 RESID 20 (A): -2.630 0.068 1.360 0.446 0.138 0.137 RESID 21 (K): -0.875 0.235 0.065 0.042 0.680 0.013 RESID 22 (G): 1.107 ----- 0.962 0.038 ----- 0.426 RESID 23 (W): 0.064 0.058 0.219 2.957 0.283 -0.019 RESID 24 (R): -6.403 0.897 0.132 -0.006 3.960 -0.272 RESID 25 (K): -2.453 0.698 0.183 -0.823 -0.036 -0.225 RESID 26 (E): 2.461 0.288 1.097 0.403 -0.923 0.557 RESID 27 (L): -2.192 0.787 -0.356 -0.029 -0.356 -0.200 RESID 28 (N): -0.304 0.130 1.085 -0.255 0.899 0.899 RESID 29 (R): -4.377 0.196 0.970 0.499 0.570 0.017 RESID 30 (V): 2.975 -0.866 0.360 2.126 1.593 0.369 RESID 31 (S): 5.540 -0.522 -1.227 -0.655 -0.113 -0.240 RESID 32 (W): 4.652 0.579 0.079 -1.576 1.896 0.099 RESID 33 (N): 1.547 -0.101 -0.721 -0.047 0.924 0.962 RESID 34 (D): -1.511 -0.097 ----- 0.712 -0.604 1.040 RESID 35 (A): 0.604 -0.018 0.829 -1.063 0.018 -0.152 RESID 36 (E): -0.881 -0.304 ----- 2.934 -2.395 0.440 RESID 37 (P): ----- -0.432 -0.187 1.070 0.266 ----- RESID 38 (K): -2.587 0.394 2.128 -0.369 0.757 -0.498 RESID 39 (Y): 0.831 0.077 0.535 2.508 -0.407 0.766 RESID 40 (D): 4.381 0.329 1.330 1.125 3.204 0.554 RESID 41 (I): 1.490 0.761 0.749 1.156 0.097 0.124 RESID 42 (R): -6.491 0.115 ----- -0.039 -2.629 -0.275 RESID 43 (T): ----- 0.696 0.560 1.251 -0.411 ----- RESID 44 (W): -0.543 0.011 -1.219 1.157 2.934 1.185 RESID 45 (S): 0.735 -2.407 ----- -2.359 -1.823 -0.517 RESID 46 (P): ----- -0.436 ----- -0.201 -0.798 ----- RESID 47 (D): ----- -0.119 -0.652 0.219 -0.848 ----- RESID 48 (H): -4.262 -0.512 ----- 3.355 -2.681 0.137 RESID 49 (E): -3.297 0.219 0.241 0.348 0.161 -1.107 RESID 50 (K): 0.263 0.176 ----- -0.558 1.036 0.448 RESID 51 (M): ----- -0.382 ----- 0.571 -1.811 ----- RESID 52 (G): ----- ----- 0.773 -1.274 ----- ----- RESID 53 (K): -2.997 -0.492 0.460 0.676 -0.620 -0.212 RESID 54 (G): 0.579 ----- -1.979 1.888 ----- -0.211 RESID 55 (I): -2.364 0.347 -2.039 -3.412 2.725 0.275 RESID 56 (T): -9.066 0.832 0.748 -2.744 2.155 -0.542 RESID 57 (L): -7.168 0.634 0.543 -0.612 2.106 0.329 RESID 58 (S): 0.214 0.229 -0.891 -0.858 1.598 0.492 RESID 59 (E): -2.226 0.106 0.903 0.225 0.157 0.370 RESID 60 (E): 0.003 0.098 0.859 0.741 0.789 0.013 RESID 61 (E): 0.215 -0.080 -0.252 0.306 1.564 -0.130 RESID 62 (F): -0.605 -0.048 -1.027 0.290 1.520 0.194 RESID 63 (G): -1.806 ----- 0.713 -0.215 ----- -0.402 RESID 64 (V): 0.912 -0.090 -0.270 1.640 0.225 0.248 RESID 65 (L): -1.402 -0.259 -1.004 -0.037 -0.383 -0.743 RESID 66 (L): -2.285 -0.066 0.905 0.009 0.730 -0.044 RESID 67 (K): -0.859 0.162 0.356 -0.557 0.534 0.097 RESID 68 (E): -2.049 0.331 ----- -0.964 0.187 0.428 RESID 69 (L): 0.017 0.167 ----- 0.029 -0.168 -0.395 RESID 70 (G): 0.136 ----- -0.448 -0.034 ----- -0.545 RESID 71 (N): -0.723 -0.120 -1.565 -0.710 0.067 0.168 RESID 72 (K): -0.440 0.145 ----- -0.722 0.747 -0.041 RESID 73 (L): ----- -0.036 ----- 0.875 -0.187 ----- DATA CS_STAT_INFO N RMS: 2.838 ppm Count: 63 Average Difference: 0.571 +/- 2.802 ppm DATA CS_STAT_INFO HA RMS: 0.457 ppm Count: 77 Average Difference: -0.037 +/- 0.459 ppm DATA CS_STAT_INFO C RMS: 0.885 ppm Count: 58 Average Difference: -0.029 +/- 0.892 ppm DATA CS_STAT_INFO CA RMS: 1.279 ppm Count: 72 Average Difference: -0.163 +/- 1.277 ppm DATA CS_STAT_INFO CB RMS: 1.415 ppm Count: 67 Average Difference: -0.337 +/- 1.385 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 63 Average Difference: -0.068 +/- 0.460 ppm