For BMRB entry 25564: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.623 4.623 4.317 0.306 RESID 3 (H): CA 56.936 56.936 58.026 -1.090 RESID 3 (H): CB 31.271 31.271 30.158 1.113 RESID 7 (T): HA 4.470 4.470 4.437 0.033 RESID 7 (T): CA 61.923 61.923 63.734 -1.811 RESID 7 (T): CB 70.142 70.142 69.039 1.103 RESID 8 (T): N 116.706 116.706 118.772 -2.066 RESID 8 (T): HA 4.371 4.371 4.327 0.044 RESID 8 (T): C 173.590 173.590 173.167 0.423 RESID 8 (T): CA 61.606 61.606 62.698 -1.092 RESID 8 (T): CB 70.303 70.303 69.597 0.706 RESID 8 (T): H 8.238 8.238 7.495 0.743 RESID 9 (A): N 127.030 127.030 130.422 -3.392 RESID 9 (A): HA 4.293 4.293 4.772 -0.479 RESID 9 (A): C 175.005 175.005 176.133 -1.128 RESID 9 (A): CA 50.813 50.813 49.454 1.359 RESID 9 (A): CB 18.430 18.430 19.194 -0.763 RESID 9 (A): H 8.220 8.220 8.308 -0.088 RESID 10 (P): HA 4.329 4.329 4.504 -0.175 RESID 10 (P): C 175.138 175.138 175.802 -0.664 RESID 10 (P): CA 62.797 62.797 62.395 0.402 RESID 10 (P): CB 31.837 31.837 32.740 -0.903 RESID 11 (D): N 116.244 116.244 119.713 -3.469 RESID 11 (D): HA 4.410 4.410 4.648 -0.238 RESID 11 (D): C 174.009 174.009 175.664 -1.655 RESID 11 (D): CA 53.383 53.383 52.779 0.604 RESID 11 (D): CB 39.829 39.829 42.256 -2.427 RESID 11 (D): H 9.038 9.038 8.336 0.702 RESID 12 (A): N 120.012 120.012 120.768 -0.756 RESID 12 (A): HA 4.467 4.467 4.643 -0.176 RESID 12 (A): C 175.669 175.669 175.534 0.135 RESID 12 (A): CA 50.240 50.240 49.551 0.689 RESID 12 (A): CB 17.910 17.910 18.739 -0.829 RESID 12 (A): H 7.944 7.944 8.224 -0.280 RESID 13 (P): HA 4.489 4.489 5.101 -0.612 RESID 13 (P): CA 61.325 61.325 61.490 -0.165 RESID 13 (P): CB 31.829 31.829 31.189 0.641 RESID 14 (P): HA 4.486 4.486 4.331 0.155 RESID 14 (P): C 175.966 175.966 176.670 -0.704 RESID 14 (P): CA 62.995 62.995 62.824 0.171 RESID 14 (P): CB 32.629 32.629 32.209 0.420 RESID 15 (D): N 117.405 117.405 119.503 -2.098 RESID 15 (D): HA 4.558 4.558 4.360 0.198 RESID 15 (D): C 173.011 173.011 174.798 -1.787 RESID 15 (D): CA 54.230 54.230 53.603 0.627 RESID 15 (D): CB 41.322 41.322 40.126 1.196 RESID 15 (D): H 8.470 8.470 8.459 0.011 RESID 16 (P): HA 5.352 5.352 4.668 0.684 RESID 16 (P): C 177.534 177.534 176.763 0.771 RESID 16 (P): CA 63.604 63.604 63.123 0.481 RESID 16 (P): CB 31.484 31.484 32.885 -1.401 RESID 17 (T): N 117.955 117.955 118.391 -0.436 RESID 17 (T): HA 4.563 4.563 4.564 -0.001 RESID 17 (T): C 172.578 172.578 173.780 -1.202 RESID 17 (T): CA 61.093 61.093 61.126 -0.033 RESID 17 (T): CB 72.478 72.478 70.104 2.374 RESID 17 (T): H 9.415 9.415 8.659 0.756 RESID 18 (V): N 124.494 124.494 128.141 -3.647 RESID 18 (V): HA 4.372 4.372 4.221 0.151 RESID 18 (V): C 175.392 175.392 176.146 -0.754 RESID 18 (V): CA 62.850 62.850 62.670 0.180 RESID 18 (V): CB 32.074 32.074 31.589 0.485 RESID 18 (V): H 8.645 8.645 8.780 -0.135 RESID 19 (D): N 129.904 129.904 128.306 1.598 RESID 19 (D): HA 4.723 4.723 4.606 0.117 RESID 19 (D): C 175.427 175.427 175.839 -0.412 RESID 19 (D): CA 54.903 54.903 55.789 -0.886 RESID 19 (D): CB 44.271 44.271 42.095 2.176 RESID 19 (D): H 8.805 8.805 8.615 0.190 RESID 20 (Q): N 115.835 115.835 118.528 -2.693 RESID 20 (Q): HA 4.450 4.450 4.640 -0.190 RESID 20 (Q): C 173.593 173.593 173.967 -0.374 RESID 20 (Q): CA 55.945 55.945 54.419 1.526 RESID 20 (Q): CB 31.989 31.989 32.715 -0.727 RESID 20 (Q): H 7.431 7.431 7.606 -0.175 RESID 21 (V): N 122.956 122.956 122.984 -0.028 RESID 21 (V): HA 4.719 4.719 4.304 0.415 RESID 21 (V): C 173.753 173.753 174.929 -1.176 RESID 21 (V): CA 61.319 61.319 61.090 0.229 RESID 21 (V): CB 35.003 35.003 33.785 1.218 RESID 21 (V): H 8.317 8.317 8.487 -0.170 RESID 22 (D): N 129.722 129.722 126.574 3.148 RESID 22 (D): HA 4.754 4.754 5.118 -0.364 RESID 22 (D): C 176.114 176.114 176.337 -0.223 RESID 22 (D): CA 53.639 53.639 52.396 1.243 RESID 22 (D): CB 41.377 41.377 43.921 -2.544 RESID 22 (D): H 8.778 8.778 8.550 0.228 RESID 23 (D): N 115.970 115.970 118.677 -2.707 RESID 23 (D): HA 4.634 4.634 4.454 0.180 RESID 23 (D): C 175.820 175.820 176.029 -0.209 RESID 23 (D): CA 56.327 56.327 57.259 -0.932 RESID 23 (D): CB 40.906 40.906 41.074 -0.168 RESID 23 (D): H 8.049 8.049 8.788 -0.739 RESID 24 (T): N 97.756 97.756 107.293 -9.537 RESID 24 (T): HA 4.566 4.566 4.537 0.029 RESID 24 (T): C 174.274 174.274 172.951 1.323 RESID 24 (T): CA 59.595 59.595 59.999 -0.404 RESID 24 (T): CB 71.670 71.670 68.543 3.127 RESID 24 (T): H 7.392 7.392 8.006 -0.614 RESID 25 (S): N 116.249 116.249 116.247 0.002 RESID 25 (S): HA 5.440 5.440 5.498 -0.058 RESID 25 (S): C 171.891 171.891 172.356 -0.465 RESID 25 (S): CA 57.670 57.670 58.370 -0.701 RESID 25 (S): CB 67.439 67.439 66.322 1.117 RESID 25 (S): H 7.693 7.693 7.453 0.240 RESID 26 (I): N 118.594 118.594 123.671 -5.077 RESID 26 (I): HA 4.414 4.414 4.768 -0.354 RESID 26 (I): C 174.020 174.020 173.667 0.353 RESID 26 (I): CA 61.134 61.134 60.484 0.650 RESID 26 (I): CB 45.088 45.088 42.913 2.175 RESID 26 (I): H 8.141 8.141 8.774 -0.633 RESID 27 (V): N 126.778 126.778 125.705 1.073 RESID 27 (V): HA 4.973 4.973 5.069 -0.096 RESID 27 (V): C 175.692 175.692 174.774 0.918 RESID 27 (V): CA 61.449 61.449 60.833 0.616 RESID 27 (V): CB 33.813 33.813 33.809 0.004 RESID 27 (V): H 8.642 8.642 8.819 -0.177 RESID 28 (V): N 127.624 127.624 123.490 4.134 RESID 28 (V): HA 4.860 4.860 5.011 -0.151 RESID 28 (V): C 173.467 173.467 174.020 -0.553 RESID 28 (V): CA 60.454 60.454 59.482 0.972 RESID 28 (V): CB 34.952 34.952 36.149 -1.197 RESID 28 (V): H 8.656 8.656 8.981 -0.325 RESID 29 (R): N 123.905 123.905 124.403 -0.498 RESID 29 (R): HA 4.717 4.717 4.925 -0.208 RESID 29 (R): C 174.147 174.147 175.038 -0.891 RESID 29 (R): CA 54.866 54.866 54.675 0.191 RESID 29 (R): CB 34.191 34.191 32.847 1.344 RESID 29 (R): H 9.075 9.075 8.432 0.643 RESID 30 (W): N 116.284 116.284 123.955 -7.671 RESID 30 (W): HA 4.846 4.846 5.073 -0.227 RESID 30 (W): C 174.778 174.778 175.487 -0.709 RESID 30 (W): CA 57.535 57.535 54.785 2.750 RESID 30 (W): CB 30.298 30.298 31.122 -0.824 RESID 30 (W): H 7.512 7.512 7.955 -0.443 RESID 31 (S): HA 4.747 4.747 4.698 0.049 RESID 31 (S): C 172.773 172.773 174.306 -1.533 RESID 31 (S): CA 57.875 57.875 57.847 0.028 RESID 31 (S): CB 64.093 64.093 63.143 0.950 RESID 32 (R): N 122.062 122.062 127.201 -5.139 RESID 32 (R): HA 4.879 4.879 4.615 0.264 RESID 32 (R): C 175.788 175.788 174.954 0.834 RESID 32 (R): CA 55.285 55.285 56.327 -1.042 RESID 32 (R): CB 31.420 31.420 29.357 2.063 RESID 32 (R): H 8.337 8.337 8.035 0.302 RESID 33 (P): HA 4.476 4.476 4.573 -0.097 RESID 33 (P): C 175.739 175.739 176.208 -0.469 RESID 33 (P): CA 62.966 62.966 62.397 0.569 RESID 33 (P): CB 32.975 32.975 32.872 0.103 RESID 34 (Q): N 122.510 122.510 119.900 2.610 RESID 34 (Q): HA 4.154 4.154 4.201 -0.047 RESID 34 (Q): C 177.396 177.396 176.605 0.791 RESID 34 (Q): CA 57.503 57.503 56.553 0.950 RESID 34 (Q): CB 29.646 29.646 29.308 0.338 RESID 34 (Q): H 10.310 10.310 8.756 1.554 RESID 35 (A): N 123.797 123.797 124.151 -0.354 RESID 35 (A): HA 4.478 4.478 4.501 -0.023 RESID 35 (A): C 174.959 174.959 175.385 -0.426 RESID 35 (A): CA 50.867 50.867 49.930 0.937 RESID 35 (A): CB 19.170 19.170 18.744 0.426 RESID 35 (A): H 8.725 8.725 8.030 0.695 RESID 36 (P): HA 4.583 4.583 4.530 0.053 RESID 36 (P): C 175.555 175.555 175.829 -0.274 RESID 36 (P): CA 63.002 63.002 62.964 0.038 RESID 36 (P): CB 29.975 29.975 31.435 -1.460 RESID 37 (I): N 114.656 114.656 118.977 -4.321 RESID 37 (I): HA 4.400 4.400 4.612 -0.212 RESID 37 (I): C 176.204 176.204 176.018 0.186 RESID 37 (I): CA 61.111 61.111 58.875 2.236 RESID 37 (I): CB 41.642 41.642 40.001 1.641 RESID 37 (I): H 7.946 7.946 7.967 -0.021 RESID 38 (T): N 109.332 109.332 113.916 -4.584 RESID 38 (T): HA 4.576 4.576 4.627 -0.051 RESID 38 (T): C 175.325 175.325 175.555 -0.230 RESID 38 (T): CA 61.858 61.858 62.425 -0.567 RESID 38 (T): CB 69.971 69.971 70.104 -0.133 RESID 38 (T): H 9.767 9.767 8.870 0.897 RESID 39 (G): N 109.326 109.326 109.272 0.054 RESID 39 (G): C 169.390 169.390 171.837 -2.447 RESID 39 (G): CA 45.640 45.640 45.991 -0.351 RESID 39 (G): H 7.641 7.641 7.902 -0.261 RESID 40 (Y): N 113.638 113.638 118.236 -4.598 RESID 40 (Y): HA 5.352 5.352 5.707 -0.355 RESID 40 (Y): C 174.719 174.719 175.117 -0.398 RESID 40 (Y): CA 56.989 56.989 56.653 0.336 RESID 40 (Y): CB 43.319 43.319 43.210 0.109 RESID 40 (Y): H 8.470 8.470 8.749 -0.279 RESID 41 (R): N 125.140 125.140 121.761 3.379 RESID 41 (R): HA 5.282 5.282 5.482 -0.200 RESID 41 (R): C 173.714 173.714 175.397 -1.683 RESID 41 (R): CA 55.769 55.769 54.697 1.073 RESID 41 (R): CB 34.701 34.701 33.234 1.467 RESID 41 (R): H 9.148 9.148 8.906 0.242 RESID 42 (I): N 126.999 126.999 122.085 4.914 RESID 42 (I): HA 5.342 5.342 5.158 0.184 RESID 42 (I): C 174.706 174.706 174.997 -0.291 RESID 42 (I): CA 58.783 58.783 60.724 -1.941 RESID 42 (I): CB 40.394 40.394 40.883 -0.489 RESID 42 (I): H 9.237 9.237 8.809 0.428 RESID 43 (V): N 126.775 126.775 129.151 -2.376 RESID 43 (V): HA 5.348 5.348 4.918 0.430 RESID 43 (V): C 175.795 175.795 175.478 0.317 RESID 43 (V): CA 60.604 60.604 61.215 -0.611 RESID 43 (V): CB 35.179 35.179 32.863 2.316 RESID 43 (V): H 9.369 9.369 9.080 0.289 RESID 44 (Y): N 122.788 122.788 126.575 -3.787 RESID 44 (Y): HA 6.244 6.244 6.101 0.143 RESID 44 (Y): C 174.353 174.353 175.038 -0.685 RESID 44 (Y): CA 55.410 55.410 54.317 1.093 RESID 44 (Y): CB 43.350 43.350 39.841 3.509 RESID 44 (Y): H 9.253 9.253 8.914 0.339 RESID 45 (S): N 114.339 114.339 116.256 -1.917 RESID 45 (S): HA 5.208 5.208 4.951 0.257 RESID 45 (S): C 171.693 171.693 172.021 -0.328 RESID 45 (S): CA 55.870 55.870 55.032 0.838 RESID 45 (S): CB 65.646 65.646 65.447 0.199 RESID 45 (S): H 8.797 8.797 9.019 -0.222 RESID 46 (P): HA 4.386 4.386 4.684 -0.298 RESID 46 (P): C 177.666 177.666 178.270 -0.604 RESID 46 (P): CA 62.692 62.692 61.790 0.902 RESID 46 (P): CB 32.017 32.017 31.820 0.197 RESID 47 (S): N 118.732 118.732 121.308 -2.576 RESID 47 (S): HA 4.069 4.069 4.162 -0.093 RESID 47 (S): C 175.055 175.055 175.363 -0.308 RESID 47 (S): CA 60.992 60.992 61.332 -0.340 RESID 47 (S): CB 63.541 63.541 63.114 0.427 RESID 47 (S): H 8.648 8.648 8.673 -0.025 RESID 48 (V): N 117.213 117.213 113.195 4.018 RESID 48 (V): HA 4.082 4.082 4.281 -0.199 RESID 48 (V): C 175.456 175.456 174.780 0.676 RESID 48 (V): CA 62.987 62.987 60.547 2.440 RESID 48 (V): CB 32.869 32.869 31.396 1.472 RESID 48 (V): H 7.640 7.640 7.688 -0.048 RESID 49 (E): N 119.528 119.528 118.669 0.859 RESID 49 (E): HA 4.148 4.148 3.970 0.178 RESID 49 (E): C 176.081 176.081 175.617 0.464 RESID 49 (E): CA 57.174 57.174 57.285 -0.111 RESID 49 (E): CB 30.168 30.168 29.464 0.704 RESID 49 (E): H 8.150 8.150 7.660 0.490 RESID 50 (G): N 108.013 108.013 109.175 -1.162 RESID 50 (G): C 173.617 173.617 173.569 0.048 RESID 50 (G): CA 45.410 45.410 44.843 0.567 RESID 50 (G): H 8.144 8.144 8.367 -0.223 RESID 51 (S): N 115.893 115.893 121.138 -5.245 RESID 51 (S): HA 4.604 4.604 4.782 -0.178 RESID 51 (S): CA 58.145 58.145 58.780 -0.635 RESID 51 (S): CB 64.429 64.429 63.283 1.145 RESID 51 (S): H 8.248 8.248 8.425 -0.177 RESID 52 (S): HA 4.795 4.795 5.600 -0.805 RESID 52 (S): C 173.840 173.840 173.828 0.012 RESID 52 (S): CA 58.319 58.319 56.818 1.501 RESID 52 (S): CB 65.231 65.231 66.329 -1.098 RESID 53 (T): N 121.052 121.052 117.145 3.907 RESID 53 (T): HA 4.294 4.294 4.402 -0.108 RESID 53 (T): C 171.241 171.241 171.852 -0.611 RESID 53 (T): CA 62.799 62.799 61.789 1.010 RESID 53 (T): CB 70.995 70.995 71.979 -0.984 RESID 53 (T): H 8.344 8.344 8.393 -0.049 RESID 54 (E): N 125.190 125.190 125.565 -0.375 RESID 54 (E): HA 5.614 5.614 5.484 0.130 RESID 54 (E): C 175.175 175.175 175.557 -0.382 RESID 54 (E): CA 54.512 54.512 54.488 0.024 RESID 54 (E): CB 33.671 33.671 31.267 2.404 RESID 54 (E): H 8.458 8.458 8.471 -0.013 RESID 55 (L): N 125.745 125.745 126.271 -0.526 RESID 55 (L): HA 4.855 4.855 4.654 0.201 RESID 55 (L): C 175.121 175.121 175.344 -0.223 RESID 55 (L): CA 54.006 54.006 53.945 0.061 RESID 55 (L): CB 45.736 45.736 44.544 1.192 RESID 55 (L): H 9.755 9.755 8.703 1.052 RESID 56 (N): N 120.517 120.517 120.283 0.234 RESID 56 (N): HA 5.564 5.564 5.682 -0.118 RESID 56 (N): C 174.180 174.180 174.142 0.038 RESID 56 (N): CA 53.275 53.275 52.180 1.095 RESID 56 (N): CB 41.451 41.451 40.071 1.380 RESID 56 (N): H 8.727 8.727 8.501 0.226 RESID 57 (L): N 123.534 123.534 126.384 -2.850 RESID 57 (L): HA 5.135 5.135 5.052 0.083 RESID 57 (L): C 174.960 174.960 175.032 -0.072 RESID 57 (L): CA 52.125 52.125 51.559 0.566 RESID 57 (L): CB 44.808 44.808 44.411 0.397 RESID 57 (L): H 9.075 9.075 8.724 0.351 RESID 58 (P): HA 5.055 5.055 4.569 0.486 RESID 58 (P): C 176.897 176.897 178.449 -1.552 RESID 58 (P): CA 62.590 62.590 62.624 -0.034 RESID 58 (P): CB 33.867 33.867 32.161 1.706 RESID 59 (E): N 117.522 117.522 120.715 -3.193 RESID 59 (E): HA 3.981 3.981 4.106 -0.125 RESID 59 (E): C 175.246 175.246 176.719 -1.473 RESID 59 (E): CA 58.905 58.905 59.874 -0.970 RESID 59 (E): CB 28.924 28.924 28.843 0.081 RESID 59 (E): H 8.905 8.905 8.818 0.087 RESID 60 (T): N 106.153 106.153 112.291 -6.138 RESID 60 (T): HA 4.155 4.155 4.439 -0.284 RESID 60 (T): C 175.087 175.087 173.411 1.676 RESID 60 (T): CA 61.646 61.646 60.506 1.140 RESID 60 (T): CB 69.638 69.638 67.956 1.682 RESID 60 (T): H 7.056 7.056 7.886 -0.830 RESID 61 (A): N 125.590 125.590 124.341 1.249 RESID 61 (A): HA 4.350 4.350 4.192 0.158 RESID 61 (A): C 176.988 176.988 175.737 1.251 RESID 61 (A): CA 53.470 53.470 52.351 1.119 RESID 61 (A): CB 21.224 21.224 19.894 1.330 RESID 61 (A): H 7.808 7.808 8.376 -0.568 RESID 62 (N): HA 3.663 3.663 3.547 0.116 RESID 62 (N): C 171.666 171.666 172.580 -0.914 RESID 62 (N): CA 52.178 52.178 52.168 0.010 RESID 62 (N): CB 39.676 39.676 39.994 -0.318 RESID 63 (S): N 109.802 109.802 113.647 -3.845 RESID 63 (S): HA 4.341 4.341 4.527 -0.186 RESID 63 (S): C 172.378 172.378 172.357 0.021 RESID 63 (S): CA 56.541 56.541 57.469 -0.928 RESID 63 (S): CB 65.498 65.498 64.942 0.556 RESID 63 (S): H 6.764 6.764 6.631 0.133 RESID 64 (V): N 117.873 117.873 121.946 -4.073 RESID 64 (V): HA 4.440 4.440 4.426 0.014 RESID 64 (V): C 171.395 171.395 174.588 -3.193 RESID 64 (V): CA 60.744 60.744 59.855 0.889 RESID 64 (V): CB 35.091 35.091 35.731 -0.640 RESID 64 (V): H 8.793 8.793 8.806 -0.013 RESID 65 (T): N 123.328 123.328 124.729 -1.401 RESID 65 (T): HA 4.703 4.703 4.521 0.182 RESID 65 (T): C 173.608 173.608 174.096 -0.488 RESID 65 (T): CA 62.094 62.094 62.289 -0.195 RESID 65 (T): CB 69.754 69.754 68.169 1.585 RESID 65 (T): H 8.377 8.377 8.478 -0.101 RESID 66 (L): N 130.029 130.029 128.248 1.781 RESID 66 (L): HA 4.351 4.351 4.095 0.256 RESID 66 (L): C 174.738 174.738 176.064 -1.326 RESID 66 (L): CA 53.558 53.558 54.777 -1.219 RESID 66 (L): CB 41.206 41.206 41.628 -0.422 RESID 66 (L): H 9.232 9.232 8.537 0.695 RESID 67 (S): N 117.107 117.107 115.727 1.380 RESID 67 (S): HA 4.936 4.936 4.946 -0.010 RESID 67 (S): C 172.509 172.509 174.073 -1.564 RESID 67 (S): CA 57.340 57.340 56.930 0.410 RESID 67 (S): CB 66.115 66.115 65.885 0.230 RESID 67 (S): H 8.174 8.174 8.266 -0.092 RESID 68 (D): N 116.924 116.924 121.354 -4.430 RESID 68 (D): HA 4.354 4.354 4.339 0.015 RESID 68 (D): C 175.654 175.654 174.740 0.914 RESID 68 (D): CA 55.602 55.602 55.259 0.343 RESID 68 (D): CB 39.714 39.714 39.817 -0.103 RESID 68 (D): H 9.003 9.003 8.289 0.714 RESID 69 (L): N 116.713 116.713 115.541 1.172 RESID 69 (L): HA 4.336 4.336 4.448 -0.112 RESID 69 (L): C 175.793 175.793 176.706 -0.913 RESID 69 (L): CA 53.547 53.547 54.172 -0.625 RESID 69 (L): CB 41.034 41.034 42.996 -1.962 RESID 69 (L): H 8.605 8.605 7.028 1.577 RESID 70 (Q): N 118.301 118.301 119.191 -0.890 RESID 70 (Q): HA 4.766 4.766 4.841 -0.075 RESID 70 (Q): C 174.178 174.178 173.794 0.384 RESID 70 (Q): CA 52.948 52.948 52.267 0.681 RESID 70 (Q): CB 30.626 30.626 31.321 -0.695 RESID 70 (Q): H 8.288 8.288 8.507 -0.219 RESID 71 (P): HA 5.252 5.252 4.169 1.083 RESID 71 (P): C 177.837 177.837 177.554 0.283 RESID 71 (P): CA 63.098 63.098 63.682 -0.584 RESID 71 (P): CB 33.393 33.393 31.808 1.585 RESID 72 (G): N 111.077 111.077 110.888 0.189 RESID 72 (G): C 174.621 174.621 173.458 1.163 RESID 72 (G): CA 47.226 47.226 45.414 1.812 RESID 72 (G): H 7.348 7.348 8.490 -1.142 RESID 73 (V): N 120.434 120.434 118.496 1.938 RESID 73 (V): HA 4.112 4.112 4.398 -0.286 RESID 73 (V): C 173.963 173.963 174.745 -0.782 RESID 73 (V): CA 61.694 61.694 60.487 1.207 RESID 73 (V): CB 35.423 35.423 35.781 -0.358 RESID 73 (V): H 7.670 7.670 8.339 -0.669 RESID 74 (Q): N 123.606 123.606 123.575 0.031 RESID 74 (Q): HA 4.207 4.207 4.439 -0.232 RESID 74 (Q): C 174.283 174.283 174.420 -0.137 RESID 74 (Q): CA 56.505 56.505 55.737 0.768 RESID 74 (Q): CB 30.475 30.475 29.418 1.057 RESID 74 (Q): H 8.263 8.263 8.703 -0.440 RESID 75 (Y): N 127.153 127.153 127.181 -0.028 RESID 75 (Y): HA 4.740 4.740 5.008 -0.268 RESID 75 (Y): C 174.412 174.412 174.805 -0.393 RESID 75 (Y): CA 59.183 59.183 57.051 2.132 RESID 75 (Y): CB 40.881 40.881 41.377 -0.496 RESID 75 (Y): H 8.916 8.916 8.980 -0.064 RESID 76 (N): N 120.363 120.363 124.199 -3.836 RESID 76 (N): HA 5.193 5.193 4.906 0.287 RESID 76 (N): C 174.903 174.903 174.169 0.734 RESID 76 (N): CA 52.839 52.839 53.404 -0.565 RESID 76 (N): CB 40.339 40.339 39.723 0.616 RESID 76 (N): H 9.014 9.014 8.933 0.081 RESID 77 (I): N 127.376 127.376 127.869 -0.493 RESID 77 (I): HA 4.648 4.648 4.414 0.234 RESID 77 (I): C 173.510 173.510 175.040 -1.530 RESID 77 (I): CA 61.356 61.356 60.940 0.416 RESID 77 (I): CB 40.911 40.911 38.301 2.610 RESID 77 (I): H 9.466 9.466 8.982 0.484 RESID 78 (T): N 124.282 124.282 126.576 -2.294 RESID 78 (T): HA 5.117 5.117 5.488 -0.371 RESID 78 (T): C 173.140 173.140 173.855 -0.715 RESID 78 (T): CA 61.961 61.961 61.144 0.817 RESID 78 (T): CB 70.244 70.244 69.574 0.670 RESID 78 (T): H 9.535 9.535 8.863 0.672 RESID 79 (I): N 125.033 125.033 126.143 -1.110 RESID 79 (I): HA 4.591 4.591 4.319 0.272 RESID 79 (I): C 173.827 173.827 174.794 -0.967 RESID 79 (I): CA 60.748 60.748 58.458 2.290 RESID 79 (I): CB 41.270 41.270 38.280 2.990 RESID 79 (I): H 8.974 8.974 8.346 0.628 RESID 80 (Y): N 122.647 122.647 124.809 -2.162 RESID 80 (Y): HA 4.519 4.519 4.557 -0.038 RESID 80 (Y): C 177.072 177.072 173.982 3.090 RESID 80 (Y): CA 56.401 56.401 55.901 0.499 RESID 80 (Y): CB 40.900 40.900 39.869 1.031 RESID 80 (Y): H 9.137 9.137 8.943 0.194 RESID 81 (A): N 124.412 124.412 128.196 -3.784 RESID 81 (A): HA 4.753 4.753 3.329 1.424 RESID 81 (A): C 175.811 175.811 175.103 0.708 RESID 81 (A): CA 51.657 51.657 51.061 0.596 RESID 81 (A): CB 21.316 21.316 18.933 2.383 RESID 81 (A): H 8.764 8.764 8.818 -0.054 RESID 82 (V): N 120.278 120.278 123.954 -3.676 RESID 82 (V): HA 4.613 4.613 4.517 0.096 RESID 82 (V): C 174.662 174.662 174.243 0.419 RESID 82 (V): CA 61.179 61.179 60.324 0.855 RESID 82 (V): CB 34.671 34.671 35.174 -0.503 RESID 82 (V): H 8.276 8.276 8.486 -0.210 RESID 83 (E): N 127.125 127.125 127.720 -0.595 RESID 83 (E): HA 4.537 4.537 4.773 -0.236 RESID 83 (E): C 175.133 175.133 176.196 -1.063 RESID 83 (E): CA 56.000 56.000 53.632 2.368 RESID 83 (E): CB 31.716 31.716 32.569 -0.853 RESID 83 (E): H 8.849 8.849 8.750 0.099 RESID 84 (E): N 125.009 125.009 122.727 2.282 RESID 84 (E): HA 3.682 3.682 4.017 -0.335 RESID 84 (E): C 174.988 174.988 177.424 -2.436 RESID 84 (E): CA 59.362 59.362 59.325 0.037 RESID 84 (E): CB 27.722 27.722 29.865 -2.143 RESID 84 (E): H 8.952 8.952 8.737 0.215 RESID 85 (N): N 119.010 119.010 115.119 3.891 RESID 85 (N): HA 4.706 4.706 4.694 0.012 RESID 85 (N): C 174.499 174.499 175.107 -0.608 RESID 85 (N): CA 53.953 53.953 54.386 -0.433 RESID 85 (N): CB 39.030 39.030 39.732 -0.702 RESID 85 (N): H 8.412 8.412 8.450 -0.038 RESID 86 (Q): N 119.080 119.080 117.166 1.914 RESID 86 (Q): HA 4.604 4.604 4.625 -0.021 RESID 86 (Q): C 174.270 174.270 173.603 0.667 RESID 86 (Q): CA 55.292 55.292 54.722 0.570 RESID 86 (Q): CB 32.011 32.011 33.083 -1.072 RESID 86 (Q): H 8.086 8.086 7.710 0.376 RESID 87 (E): N 120.589 120.589 120.094 0.495 RESID 87 (E): HA 5.214 5.214 4.798 0.416 RESID 87 (E): C 176.092 176.092 176.188 -0.096 RESID 87 (E): CA 54.722 54.722 55.396 -0.674 RESID 87 (E): CB 33.715 33.715 31.764 1.952 RESID 87 (E): H 8.498 8.498 8.620 -0.122 RESID 88 (S): N 116.013 116.013 121.887 -5.874 RESID 88 (S): HA 4.547 4.547 4.500 0.048 RESID 88 (S): C 175.202 175.202 175.338 -0.136 RESID 88 (S): CA 58.211 58.211 59.141 -0.930 RESID 88 (S): CB 66.959 66.959 64.091 2.868 RESID 88 (S): H 8.954 8.954 8.742 0.212 RESID 89 (T): N 114.798 114.798 114.892 -0.094 RESID 89 (T): HA 4.520 4.520 4.296 0.224 RESID 89 (T): C 173.754 173.754 173.104 0.650 RESID 89 (T): CA 61.673 61.673 61.434 0.239 RESID 89 (T): CB 69.286 69.286 68.538 0.748 RESID 89 (T): H 8.559 8.559 8.372 0.187 RESID 90 (P): HA 4.155 4.155 4.442 -0.287 RESID 90 (P): C 177.970 177.970 176.226 1.744 RESID 90 (P): CA 62.725 62.725 61.554 1.171 RESID 90 (P): CB 32.403 32.403 32.895 -0.492 RESID 91 (V): N 120.679 120.679 124.208 -3.529 RESID 91 (V): HA 4.277 4.277 4.003 0.274 RESID 91 (V): C 173.958 173.958 174.647 -0.689 RESID 91 (V): CA 61.598 61.598 61.798 -0.200 RESID 91 (V): CB 33.947 33.947 31.970 1.977 RESID 91 (V): H 8.189 8.189 8.479 -0.290 RESID 92 (V): N 125.593 125.593 128.387 -2.794 RESID 92 (V): HA 5.007 5.007 4.650 0.357 RESID 92 (V): C 176.045 176.045 175.629 0.416 RESID 92 (V): CA 61.361 61.361 60.753 0.608 RESID 92 (V): CB 34.134 34.134 31.442 2.692 RESID 92 (V): H 8.300 8.300 8.437 -0.137 RESID 93 (I): N 127.733 127.733 125.128 2.605 RESID 93 (I): HA 4.416 4.416 4.684 -0.268 RESID 93 (I): C 174.071 174.071 174.401 -0.330 RESID 93 (I): CA 59.838 59.838 60.071 -0.233 RESID 93 (I): CB 42.232 42.232 39.741 2.491 RESID 93 (I): H 9.471 9.471 8.960 0.511 RESID 94 (Q): N 123.610 123.610 126.942 -3.332 RESID 94 (Q): HA 5.541 5.541 5.247 0.294 RESID 94 (Q): C 175.328 175.328 175.209 0.119 RESID 94 (Q): CA 54.582 54.582 54.409 0.173 RESID 94 (Q): CB 32.029 32.029 30.392 1.637 RESID 94 (Q): H 8.522 8.522 8.641 -0.119 RESID 95 (Q): N 123.044 123.044 123.821 -0.777 RESID 95 (Q): HA 4.510 4.510 4.693 -0.183 RESID 95 (Q): C 173.530 173.530 174.644 -1.114 RESID 95 (Q): CA 54.922 54.922 54.366 0.556 RESID 95 (Q): CB 32.523 32.523 32.787 -0.264 RESID 95 (Q): H 8.893 8.893 9.024 -0.131 RESID 96 (E): N 128.881 128.881 125.265 3.616 RESID 96 (E): HA 5.743 5.743 4.877 0.866 RESID 96 (E): C 178.926 178.926 176.614 2.312 RESID 96 (E): CA 54.819 54.819 55.839 -1.020 RESID 96 (E): CB 31.525 31.525 30.631 0.894 RESID 96 (E): H 8.913 8.913 8.666 0.247 RESID 97 (T): N 116.022 116.022 118.870 -2.848 RESID 97 (T): HA 4.344 4.344 4.437 -0.093 RESID 97 (T): C 176.660 176.660 175.592 1.068 RESID 97 (T): CA 61.453 61.453 62.774 -1.321 RESID 97 (T): CB 69.742 69.742 69.177 0.564 RESID 97 (T): H 8.740 8.740 8.900 -0.160 RESID 98 (T): N 110.068 110.068 122.080 -12.012 RESID 98 (T): HA 4.270 4.270 4.142 0.128 RESID 98 (T): C 173.859 173.859 174.762 -0.903 RESID 98 (T): CA 62.659 62.659 64.014 -1.355 RESID 98 (T): CB 69.654 69.654 69.098 0.556 RESID 98 (T): H 7.287 7.287 8.705 -1.418 RESID 99 (G): N 103.540 103.540 109.105 -5.565 RESID 99 (G): C 174.225 174.225 173.071 1.154 RESID 99 (G): CA 44.955 44.955 44.443 0.512 RESID 99 (G): H 8.033 8.033 7.252 0.781 RESID 100 (T): N 114.887 114.887 117.399 -2.512 RESID 100 (T): HA 4.623 4.623 4.412 0.211 RESID 100 (T): C 172.336 172.336 173.173 -0.837 RESID 100 (T): CA 59.775 59.775 61.846 -2.071 RESID 100 (T): CB 70.644 70.644 68.865 1.780 RESID 100 (T): H 8.055 8.055 8.214 -0.159 RESID 101 (P): HA 4.499 4.499 4.199 0.300 RESID 101 (P): C 177.344 177.344 175.940 1.404 RESID 101 (P): CA 63.108 63.108 63.602 -0.494 RESID 101 (P): CB 32.286 32.286 31.718 0.568 RESID 102 (R): N 122.476 122.476 125.968 -3.492 RESID 102 (R): HA 4.314 4.314 4.396 -0.082 RESID 102 (R): C 176.790 176.790 175.632 1.158 RESID 102 (R): CA 56.404 56.404 56.056 0.348 RESID 102 (R): CB 31.265 31.265 30.744 0.521 RESID 102 (R): H 8.771 8.771 8.200 0.571 RESID 103 (S): HA 4.523 4.523 4.136 0.387 RESID 103 (S): CA 58.311 58.311 58.964 -0.653 RESID 103 (S): CB 64.168 64.168 62.216 1.952 RESID 104 (D): N 122.461 122.461 121.756 0.705 RESID 104 (D): HA 4.648 4.648 4.450 0.198 RESID 104 (D): CA 54.566 54.566 55.039 -0.473 RESID 104 (D): CB 41.383 41.383 40.895 0.488 RESID 104 (D): H 8.418 8.418 8.226 0.192 RESID 105 (G): N 109.250 109.250 112.734 -3.484 RESID 105 (G): C 173.987 173.987 174.190 -0.203 RESID 105 (G): CA 45.773 45.773 44.206 1.567 RESID 105 (G): H 8.390 8.390 8.132 0.258 N HA C CA CB H RESID 7 (T): ----- 0.033 ----- -1.811 1.103 ----- RESID 8 (T): -2.066 0.044 0.423 -1.092 0.706 0.743 RESID 9 (A): -3.392 -0.479 -1.128 1.359 -0.763 -0.088 RESID 10 (P): ----- -0.175 -0.664 0.402 -0.903 ----- RESID 11 (D): -3.469 -0.238 -1.655 0.604 -2.427 0.702 RESID 12 (A): -0.756 -0.176 0.135 0.689 -0.829 -0.280 RESID 13 (P): ----- -0.612 ----- -0.165 0.641 ----- RESID 14 (P): ----- 0.155 -0.704 0.171 0.420 ----- RESID 15 (D): -2.098 0.198 -1.787 0.627 1.196 0.011 RESID 16 (P): ----- 0.684 0.771 0.481 -1.401 ----- RESID 17 (T): -0.436 -0.001 -1.202 -0.033 2.374 0.756 RESID 18 (V): -3.647 0.151 -0.754 0.180 0.485 -0.135 RESID 19 (D): 1.598 0.117 -0.412 -0.886 2.176 0.190 RESID 20 (Q): -2.693 -0.190 -0.374 1.526 -0.727 -0.175 RESID 21 (V): -0.028 0.415 -1.176 0.229 1.218 -0.170 RESID 22 (D): 3.148 -0.364 -0.223 1.243 -2.544 0.228 RESID 23 (D): -2.707 0.180 -0.209 -0.932 -0.168 -0.739 RESID 24 (T): -9.537 0.029 1.323 -0.404 3.127 -0.614 RESID 25 (S): 0.002 -0.058 -0.465 -0.701 1.117 0.240 RESID 26 (I): -5.077 -0.354 0.353 0.650 2.175 -0.633 RESID 27 (V): 1.073 -0.096 0.918 0.616 0.004 -0.177 RESID 28 (V): 4.134 -0.151 -0.553 0.972 -1.197 -0.325 RESID 29 (R): -0.498 -0.208 -0.891 0.191 1.344 0.643 RESID 30 (W): -7.671 -0.227 -0.709 2.750 -0.824 -0.443 RESID 31 (S): ----- 0.049 -1.533 0.028 0.950 ----- RESID 32 (R): -5.139 0.264 0.834 -1.042 2.063 0.302 RESID 33 (P): ----- -0.097 -0.469 0.569 0.103 ----- RESID 34 (Q): 2.610 -0.047 0.791 0.950 0.338 1.554 RESID 35 (A): -0.354 -0.023 -0.426 0.937 0.426 0.695 RESID 36 (P): ----- 0.053 -0.274 0.038 -1.460 ----- RESID 37 (I): -4.321 -0.212 0.186 2.236 1.641 -0.021 RESID 38 (T): -4.584 -0.051 -0.230 -0.567 -0.133 0.897 RESID 39 (G): 0.054 ----- -2.447 -0.351 ----- -0.261 RESID 40 (Y): -4.598 -0.355 -0.398 0.336 0.109 -0.279 RESID 41 (R): 3.379 -0.200 -1.683 1.073 1.467 0.242 RESID 42 (I): 4.914 0.184 -0.291 -1.941 -0.489 0.428 RESID 43 (V): -2.376 0.430 0.317 -0.611 2.316 0.289 RESID 44 (Y): -3.787 0.143 -0.685 1.093 3.509 0.339 RESID 45 (S): -1.917 0.257 -0.328 0.838 0.199 -0.222 RESID 46 (P): ----- -0.298 -0.604 0.902 0.197 ----- RESID 47 (S): -2.576 -0.093 -0.308 -0.340 0.427 -0.025 RESID 48 (V): 4.018 -0.199 0.676 2.440 1.472 -0.048 RESID 49 (E): 0.859 0.178 0.464 -0.111 0.704 0.490 RESID 50 (G): -1.162 ----- 0.048 0.567 ----- -0.223 RESID 51 (S): -5.245 -0.178 ----- -0.635 1.145 -0.177 RESID 52 (S): ----- -0.805 0.012 1.501 -1.098 ----- RESID 53 (T): 3.907 -0.108 -0.611 1.010 -0.984 -0.049 RESID 54 (E): -0.375 0.130 -0.382 0.024 2.404 -0.013 RESID 55 (L): -0.526 0.201 -0.223 0.061 1.192 1.052 RESID 56 (N): 0.234 -0.118 0.038 1.095 1.380 0.226 RESID 57 (L): -2.850 0.083 -0.072 0.566 0.397 0.351 RESID 58 (P): ----- 0.486 -1.552 -0.034 1.706 ----- RESID 59 (E): -3.193 -0.125 -1.473 -0.970 0.081 0.087 RESID 60 (T): -6.138 -0.284 1.676 1.140 1.682 -0.830 RESID 61 (A): 1.249 0.158 1.251 1.119 1.330 -0.568 RESID 62 (N): ----- 0.116 -0.914 0.010 -0.318 ----- RESID 63 (S): -3.845 -0.186 0.021 -0.928 0.556 0.133 RESID 64 (V): -4.073 0.014 -3.193 0.889 -0.640 -0.013 RESID 65 (T): -1.401 0.182 -0.488 -0.195 1.585 -0.101 RESID 66 (L): 1.781 0.256 -1.326 -1.219 -0.422 0.695 RESID 67 (S): 1.380 -0.010 -1.564 0.410 0.230 -0.092 RESID 68 (D): -4.430 0.015 0.914 0.343 -0.103 0.714 RESID 69 (L): 1.172 -0.112 -0.913 -0.625 -1.962 1.577 RESID 70 (Q): -0.890 -0.075 0.384 0.681 -0.695 -0.219 RESID 71 (P): ----- 1.083 0.283 -0.584 1.585 ----- RESID 72 (G): 0.189 ----- 1.163 1.812 ----- -1.142 RESID 73 (V): 1.938 -0.286 -0.782 1.207 -0.358 -0.669 RESID 74 (Q): 0.031 -0.232 -0.137 0.768 1.057 -0.440 RESID 75 (Y): -0.028 -0.268 -0.393 2.132 -0.496 -0.064 RESID 76 (N): -3.836 0.287 0.734 -0.565 0.616 0.081 RESID 77 (I): -0.493 0.234 -1.530 0.416 2.610 0.484 RESID 78 (T): -2.294 -0.371 -0.715 0.817 0.670 0.672 RESID 79 (I): -1.110 0.272 -0.967 2.290 2.990 0.628 RESID 80 (Y): -2.162 -0.038 3.090 0.499 1.031 0.194 RESID 81 (A): -3.784 1.424 0.708 0.596 2.383 -0.054 RESID 82 (V): -3.676 0.096 0.419 0.855 -0.503 -0.210 RESID 83 (E): -0.595 -0.236 -1.063 2.368 -0.853 0.099 RESID 84 (E): 2.282 -0.335 -2.436 0.037 -2.143 0.215 RESID 85 (N): 3.891 0.012 -0.608 -0.433 -0.702 -0.038 RESID 86 (Q): 1.914 -0.021 0.667 0.570 -1.072 0.376 RESID 87 (E): 0.495 0.416 -0.096 -0.674 1.952 -0.122 RESID 88 (S): -5.874 0.048 -0.136 -0.930 2.868 0.212 RESID 89 (T): -0.094 0.224 0.650 0.239 0.748 0.187 RESID 90 (P): ----- -0.287 1.744 1.171 -0.492 ----- RESID 91 (V): -3.529 0.274 -0.689 -0.200 1.977 -0.290 RESID 92 (V): -2.794 0.357 0.416 0.608 2.692 -0.137 RESID 93 (I): 2.605 -0.268 -0.330 -0.233 2.491 0.511 RESID 94 (Q): -3.332 0.294 0.119 0.173 1.637 -0.119 RESID 95 (Q): -0.777 -0.183 -1.114 0.556 -0.264 -0.131 RESID 96 (E): 3.616 0.866 2.312 -1.020 0.894 0.247 RESID 97 (T): -2.848 -0.093 1.068 -1.321 0.564 -0.160 RESID 98 (T): -12.012 0.128 -0.903 -1.355 0.556 -1.418 RESID 99 (G): -5.565 ----- 1.154 0.512 ----- 0.781 RESID 100 (T): -2.512 0.211 -0.837 -2.071 1.780 -0.159 RESID 101 (P): ----- 0.300 1.404 -0.494 0.568 ----- RESID 102 (R): -3.492 -0.082 1.158 0.348 0.521 0.571 RESID 103 (S): ----- 0.387 ----- -0.653 1.952 ----- RESID 104 (D): 0.705 0.198 ----- -0.473 0.488 0.192 RESID 105 (G): -3.484 ----- -0.203 1.567 ----- 0.258 DATA CS_STAT_INFO N RMS: 3.453 ppm Count: 83 Average Difference: 1.433 +/- 3.161 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 105 Average Difference: -0.029 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 1.042 ppm Count: 94 Average Difference: 0.209 +/- 1.026 ppm DATA CS_STAT_INFO CA RMS: 1.006 ppm Count: 100 Average Difference: -0.254 +/- 0.979 ppm DATA CS_STAT_INFO CB RMS: 1.421 ppm Count: 95 Average Difference: -0.594 +/- 1.298 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 83 Average Difference: -0.087 +/- 0.506 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.623 4.623 4.553 0.070 RESID 3 (H): CA 56.936 56.936 55.612 1.324 RESID 3 (H): CB 31.271 31.271 29.856 1.415 RESID 7 (T): HA 4.470 4.470 4.411 0.059 RESID 7 (T): CA 61.923 61.923 62.212 -0.289 RESID 7 (T): CB 70.142 70.142 69.434 0.708 RESID 8 (T): N 116.706 116.706 117.720 -1.014 RESID 8 (T): HA 4.371 4.371 4.113 0.258 RESID 8 (T): C 173.590 173.590 172.976 0.614 RESID 8 (T): CA 61.606 61.606 61.996 -0.390 RESID 8 (T): CB 70.303 70.303 69.126 1.177 RESID 8 (T): H 8.238 8.238 8.050 0.188 RESID 9 (A): N 127.030 127.030 128.408 -1.378 RESID 9 (A): HA 4.293 4.293 4.667 -0.374 RESID 9 (A): C 175.005 175.005 175.629 -0.624 RESID 9 (A): CA 50.813 50.813 50.149 0.664 RESID 9 (A): CB 18.430 18.430 20.242 -1.812 RESID 9 (A): H 8.220 8.220 8.222 -0.002 RESID 10 (P): HA 4.329 4.329 4.498 -0.169 RESID 10 (P): C 175.138 175.138 175.635 -0.497 RESID 10 (P): CA 62.797 62.797 62.649 0.148 RESID 10 (P): CB 31.837 31.837 33.307 -1.470 RESID 11 (D): N 116.244 116.244 120.764 -4.520 RESID 11 (D): HA 4.410 4.410 4.868 -0.458 RESID 11 (D): C 174.009 174.009 175.661 -1.652 RESID 11 (D): CA 53.383 53.383 53.621 -0.238 RESID 11 (D): CB 39.829 39.829 43.417 -3.588 RESID 11 (D): H 9.038 9.038 8.384 0.654 RESID 12 (A): N 120.012 120.012 125.763 -5.751 RESID 12 (A): HA 4.467 4.467 4.464 0.003 RESID 12 (A): C 175.669 175.669 175.359 0.310 RESID 12 (A): CA 50.240 50.240 50.706 -0.466 RESID 12 (A): CB 17.910 17.910 18.477 -0.567 RESID 12 (A): H 7.944 7.944 7.941 0.003 RESID 13 (P): HA 4.489 4.489 4.826 -0.337 RESID 13 (P): CA 61.325 61.325 62.080 -0.755 RESID 13 (P): CB 31.829 31.829 31.454 0.375 RESID 14 (P): HA 4.486 4.486 4.285 0.201 RESID 14 (P): C 175.966 175.966 176.182 -0.216 RESID 14 (P): CA 62.995 62.995 63.058 -0.063 RESID 14 (P): CB 32.629 32.629 32.408 0.221 RESID 15 (D): N 117.405 117.405 121.736 -4.331 RESID 15 (D): HA 4.558 4.558 4.442 0.116 RESID 15 (D): C 173.011 173.011 174.934 -1.923 RESID 15 (D): CA 54.230 54.230 54.519 -0.289 RESID 15 (D): CB 41.322 41.322 40.534 0.788 RESID 15 (D): H 8.470 8.470 8.503 -0.033 RESID 16 (P): HA 5.352 5.352 4.554 0.798 RESID 16 (P): C 177.534 177.534 176.516 1.018 RESID 16 (P): CA 63.604 63.604 63.084 0.520 RESID 16 (P): CB 31.484 31.484 32.996 -1.512 RESID 17 (T): N 117.955 117.955 118.771 -0.816 RESID 17 (T): HA 4.563 4.563 4.512 0.051 RESID 17 (T): C 172.578 172.578 173.803 -1.225 RESID 17 (T): CA 61.093 61.093 61.647 -0.554 RESID 17 (T): CB 72.478 72.478 70.302 2.176 RESID 17 (T): H 9.415 9.415 8.560 0.855 RESID 18 (V): N 124.494 124.494 128.329 -3.835 RESID 18 (V): HA 4.372 4.372 4.283 0.089 RESID 18 (V): C 175.392 175.392 176.151 -0.759 RESID 18 (V): CA 62.850 62.850 62.381 0.469 RESID 18 (V): CB 32.074 32.074 31.556 0.518 RESID 18 (V): H 8.645 8.645 8.776 -0.131 RESID 19 (D): N 129.904 129.904 128.216 1.688 RESID 19 (D): HA 4.723 4.723 4.559 0.164 RESID 19 (D): C 175.427 175.427 175.706 -0.279 RESID 19 (D): CA 54.903 54.903 56.036 -1.133 RESID 19 (D): CB 44.271 44.271 42.062 2.209 RESID 19 (D): H 8.805 8.805 8.704 0.101 RESID 20 (Q): N 115.835 115.835 117.745 -1.910 RESID 20 (Q): HA 4.450 4.450 4.619 -0.169 RESID 20 (Q): C 173.593 173.593 173.986 -0.393 RESID 20 (Q): CA 55.945 55.945 54.657 1.288 RESID 20 (Q): CB 31.989 31.989 33.050 -1.061 RESID 20 (Q): H 7.431 7.431 7.783 -0.352 RESID 21 (V): N 122.956 122.956 119.331 3.625 RESID 21 (V): HA 4.719 4.719 4.594 0.125 RESID 21 (V): C 173.753 173.753 174.763 -1.010 RESID 21 (V): CA 61.319 61.319 60.526 0.793 RESID 21 (V): CB 35.003 35.003 32.663 2.340 RESID 21 (V): H 8.317 8.317 8.514 -0.197 RESID 22 (D): N 129.722 129.722 126.654 3.068 RESID 22 (D): HA 4.754 4.754 4.988 -0.234 RESID 22 (D): C 176.114 176.114 177.017 -0.903 RESID 22 (D): CA 53.639 53.639 53.787 -0.148 RESID 22 (D): CB 41.377 41.377 43.173 -1.796 RESID 22 (D): H 8.778 8.778 8.722 0.056 RESID 23 (D): N 115.970 115.970 117.023 -1.053 RESID 23 (D): HA 4.634 4.634 4.478 0.156 RESID 23 (D): C 175.820 175.820 175.850 -0.030 RESID 23 (D): CA 56.327 56.327 57.384 -1.057 RESID 23 (D): CB 40.906 40.906 40.517 0.389 RESID 23 (D): H 8.049 8.049 8.565 -0.516 RESID 24 (T): N 97.756 97.756 106.819 -9.063 RESID 24 (T): HA 4.566 4.566 4.593 -0.027 RESID 24 (T): C 174.274 174.274 172.845 1.429 RESID 24 (T): CA 59.595 59.595 60.582 -0.987 RESID 24 (T): CB 71.670 71.670 69.285 2.385 RESID 24 (T): H 7.392 7.392 7.833 -0.441 RESID 25 (S): N 116.249 116.249 115.691 0.558 RESID 25 (S): HA 5.440 5.440 5.318 0.122 RESID 25 (S): C 171.891 171.891 172.356 -0.465 RESID 25 (S): CA 57.670 57.670 58.179 -0.509 RESID 25 (S): CB 67.439 67.439 65.877 1.562 RESID 25 (S): H 7.693 7.693 7.595 0.098 RESID 26 (I): N 118.594 118.594 124.073 -5.479 RESID 26 (I): HA 4.414 4.414 4.941 -0.527 RESID 26 (I): C 174.020 174.020 173.823 0.197 RESID 26 (I): CA 61.134 61.134 60.507 0.627 RESID 26 (I): CB 45.088 45.088 42.898 2.190 RESID 26 (I): H 8.141 8.141 8.701 -0.560 RESID 27 (V): N 126.778 126.778 125.937 0.841 RESID 27 (V): HA 4.973 4.973 5.174 -0.201 RESID 27 (V): C 175.692 175.692 174.728 0.964 RESID 27 (V): CA 61.449 61.449 60.396 1.053 RESID 27 (V): CB 33.813 33.813 33.695 0.118 RESID 27 (V): H 8.642 8.642 8.479 0.163 RESID 28 (V): N 127.624 127.624 124.400 3.224 RESID 28 (V): HA 4.860 4.860 4.913 -0.053 RESID 28 (V): C 173.467 173.467 173.796 -0.329 RESID 28 (V): CA 60.454 60.454 59.180 1.274 RESID 28 (V): CB 34.952 34.952 35.722 -0.770 RESID 28 (V): H 8.656 8.656 8.877 -0.221 RESID 29 (R): N 123.905 123.905 125.121 -1.216 RESID 29 (R): HA 4.717 4.717 4.835 -0.118 RESID 29 (R): C 174.147 174.147 175.171 -1.024 RESID 29 (R): CA 54.866 54.866 54.412 0.454 RESID 29 (R): CB 34.191 34.191 32.673 1.518 RESID 29 (R): H 9.075 9.075 8.392 0.683 RESID 30 (W): N 116.284 116.284 123.929 -7.645 RESID 30 (W): HA 4.846 4.846 5.054 -0.208 RESID 30 (W): C 174.778 174.778 175.847 -1.069 RESID 30 (W): CA 57.535 57.535 54.669 2.866 RESID 30 (W): CB 30.298 30.298 30.506 -0.208 RESID 30 (W): H 7.512 7.512 7.887 -0.375 RESID 31 (S): HA 4.747 4.747 4.548 0.199 RESID 31 (S): C 172.773 172.773 174.403 -1.630 RESID 31 (S): CA 57.875 57.875 58.153 -0.278 RESID 31 (S): CB 64.093 64.093 62.692 1.401 RESID 32 (R): N 122.062 122.062 125.344 -3.282 RESID 32 (R): HA 4.879 4.879 4.685 0.194 RESID 32 (R): C 175.788 175.788 175.159 0.629 RESID 32 (R): CA 55.285 55.285 56.205 -0.920 RESID 32 (R): CB 31.420 31.420 29.390 2.030 RESID 32 (R): H 8.337 8.337 7.775 0.562 RESID 33 (P): HA 4.476 4.476 4.593 -0.117 RESID 33 (P): C 175.739 175.739 176.927 -1.188 RESID 33 (P): CA 62.966 62.966 61.730 1.236 RESID 33 (P): CB 32.975 32.975 33.258 -0.283 RESID 34 (Q): N 122.510 122.510 119.730 2.780 RESID 34 (Q): HA 4.154 4.154 4.289 -0.135 RESID 34 (Q): C 177.396 177.396 175.943 1.453 RESID 34 (Q): CA 57.503 57.503 57.059 0.445 RESID 34 (Q): CB 29.646 29.646 28.737 0.909 RESID 34 (Q): H 10.310 10.310 8.564 1.746 RESID 35 (A): N 123.797 123.797 124.014 -0.217 RESID 35 (A): HA 4.478 4.478 4.388 0.090 RESID 35 (A): C 174.959 174.959 175.685 -0.726 RESID 35 (A): CA 50.867 50.867 50.260 0.607 RESID 35 (A): CB 19.170 19.170 18.879 0.291 RESID 35 (A): H 8.725 8.725 7.720 1.005 RESID 36 (P): HA 4.583 4.583 4.457 0.126 RESID 36 (P): C 175.555 175.555 175.628 -0.073 RESID 36 (P): CA 63.002 63.002 63.198 -0.196 RESID 36 (P): CB 29.975 29.975 31.161 -1.186 RESID 37 (I): N 114.656 114.656 118.899 -4.243 RESID 37 (I): HA 4.400 4.400 4.577 -0.177 RESID 37 (I): C 176.204 176.204 175.731 0.473 RESID 37 (I): CA 61.111 61.111 59.011 2.100 RESID 37 (I): CB 41.642 41.642 40.529 1.113 RESID 37 (I): H 7.946 7.946 7.827 0.119 RESID 38 (T): N 109.332 109.332 113.355 -4.023 RESID 38 (T): HA 4.576 4.576 4.550 0.026 RESID 38 (T): C 175.325 175.325 175.357 -0.032 RESID 38 (T): CA 61.858 61.858 62.112 -0.254 RESID 38 (T): CB 69.971 69.971 70.430 -0.459 RESID 38 (T): H 9.767 9.767 8.912 0.855 RESID 39 (G): N 109.326 109.326 109.505 -0.179 RESID 39 (G): C 169.390 169.390 171.462 -2.072 RESID 39 (G): CA 45.640 45.640 46.018 -0.378 RESID 39 (G): H 7.641 7.641 7.857 -0.216 RESID 40 (Y): N 113.638 113.638 118.557 -4.919 RESID 40 (Y): HA 5.352 5.352 5.704 -0.352 RESID 40 (Y): C 174.719 174.719 175.209 -0.490 RESID 40 (Y): CA 56.989 56.989 56.797 0.192 RESID 40 (Y): CB 43.319 43.319 42.979 0.340 RESID 40 (Y): H 8.470 8.470 8.686 -0.216 RESID 41 (R): N 125.140 125.140 122.157 2.983 RESID 41 (R): HA 5.282 5.282 5.392 -0.110 RESID 41 (R): C 173.714 173.714 175.261 -1.547 RESID 41 (R): CA 55.769 55.769 54.096 1.673 RESID 41 (R): CB 34.701 34.701 32.434 2.268 RESID 41 (R): H 9.148 9.148 8.969 0.179 RESID 42 (I): N 126.999 126.999 122.153 4.846 RESID 42 (I): HA 5.342 5.342 5.009 0.333 RESID 42 (I): C 174.706 174.706 174.969 -0.263 RESID 42 (I): CA 58.783 58.783 60.838 -2.055 RESID 42 (I): CB 40.394 40.394 40.591 -0.197 RESID 42 (I): H 9.237 9.237 8.841 0.396 RESID 43 (V): N 126.775 126.775 128.782 -2.007 RESID 43 (V): HA 5.348 5.348 5.087 0.261 RESID 43 (V): C 175.795 175.795 175.692 0.103 RESID 43 (V): CA 60.604 60.604 60.554 0.050 RESID 43 (V): CB 35.179 35.179 32.671 2.508 RESID 43 (V): H 9.369 9.369 9.097 0.272 RESID 44 (Y): N 122.788 122.788 126.164 -3.376 RESID 44 (Y): HA 6.244 6.244 5.915 0.329 RESID 44 (Y): C 174.353 174.353 174.910 -0.557 RESID 44 (Y): CA 55.410 55.410 54.285 1.125 RESID 44 (Y): CB 43.350 43.350 40.274 3.076 RESID 44 (Y): H 9.253 9.253 8.891 0.362 RESID 45 (S): N 114.339 114.339 117.686 -3.347 RESID 45 (S): HA 5.208 5.208 5.044 0.164 RESID 45 (S): C 171.693 171.693 172.352 -0.659 RESID 45 (S): CA 55.870 55.870 55.344 0.526 RESID 45 (S): CB 65.646 65.646 65.954 -0.308 RESID 45 (S): H 8.797 8.797 9.065 -0.268 RESID 46 (P): HA 4.386 4.386 5.114 -0.728 RESID 46 (P): C 177.666 177.666 176.759 0.907 RESID 46 (P): CA 62.692 62.692 62.043 0.649 RESID 46 (P): CB 32.017 32.017 32.184 -0.167 RESID 47 (S): N 118.732 118.732 117.328 1.404 RESID 47 (S): HA 4.069 4.069 4.334 -0.265 RESID 47 (S): C 175.055 175.055 175.253 -0.198 RESID 47 (S): CA 60.992 60.992 60.390 0.602 RESID 47 (S): CB 63.541 63.541 63.632 -0.091 RESID 47 (S): H 8.648 8.648 8.364 0.284 RESID 48 (V): N 117.213 117.213 118.860 -1.647 RESID 48 (V): HA 4.082 4.082 4.033 0.049 RESID 48 (V): C 175.456 175.456 175.047 0.409 RESID 48 (V): CA 62.987 62.987 63.159 -0.172 RESID 48 (V): CB 32.869 32.869 33.005 -0.136 RESID 48 (V): H 7.640 7.640 7.872 -0.232 RESID 49 (E): N 119.528 119.528 118.546 0.982 RESID 49 (E): HA 4.148 4.148 4.324 -0.176 RESID 49 (E): C 176.081 176.081 174.719 1.362 RESID 49 (E): CA 57.174 57.174 56.455 0.719 RESID 49 (E): CB 30.168 30.168 31.632 -1.464 RESID 49 (E): H 8.150 8.150 7.796 0.354 RESID 50 (G): N 108.013 108.013 110.433 -2.420 RESID 50 (G): C 173.617 173.617 173.478 0.139 RESID 50 (G): CA 45.410 45.410 44.932 0.478 RESID 50 (G): H 8.144 8.144 8.115 0.029 RESID 51 (S): N 115.893 115.893 119.001 -3.108 RESID 51 (S): HA 4.604 4.604 4.698 -0.094 RESID 51 (S): CA 58.145 58.145 58.516 -0.371 RESID 51 (S): CB 64.429 64.429 64.101 0.328 RESID 51 (S): H 8.248 8.248 8.731 -0.483 RESID 52 (S): HA 4.795 4.795 5.398 -0.603 RESID 52 (S): C 173.840 173.840 173.785 0.055 RESID 52 (S): CA 58.319 58.319 57.836 0.483 RESID 52 (S): CB 65.231 65.231 64.862 0.369 RESID 53 (T): N 121.052 121.052 118.807 2.245 RESID 53 (T): HA 4.294 4.294 4.366 -0.072 RESID 53 (T): C 171.241 171.241 171.978 -0.737 RESID 53 (T): CA 62.799 62.799 61.277 1.522 RESID 53 (T): CB 70.995 70.995 71.381 -0.386 RESID 53 (T): H 8.344 8.344 8.261 0.083 RESID 54 (E): N 125.190 125.190 124.332 0.858 RESID 54 (E): HA 5.614 5.614 5.550 0.064 RESID 54 (E): C 175.175 175.175 175.629 -0.454 RESID 54 (E): CA 54.512 54.512 54.163 0.349 RESID 54 (E): CB 33.671 33.671 31.744 1.927 RESID 54 (E): H 8.458 8.458 8.430 0.028 RESID 55 (L): N 125.745 125.745 126.016 -0.271 RESID 55 (L): HA 4.855 4.855 4.662 0.193 RESID 55 (L): C 175.121 175.121 175.266 -0.145 RESID 55 (L): CA 54.006 54.006 53.884 0.122 RESID 55 (L): CB 45.736 45.736 44.620 1.115 RESID 55 (L): H 9.755 9.755 8.710 1.045 RESID 56 (N): N 120.517 120.517 120.168 0.349 RESID 56 (N): HA 5.564 5.564 5.685 -0.121 RESID 56 (N): C 174.180 174.180 174.100 0.080 RESID 56 (N): CA 53.275 53.275 52.197 1.078 RESID 56 (N): CB 41.451 41.451 40.122 1.329 RESID 56 (N): H 8.727 8.727 8.482 0.244 RESID 57 (L): N 123.534 123.534 126.375 -2.841 RESID 57 (L): HA 5.135 5.135 5.071 0.064 RESID 57 (L): C 174.960 174.960 175.168 -0.208 RESID 57 (L): CA 52.125 52.125 51.607 0.518 RESID 57 (L): CB 44.808 44.808 44.425 0.383 RESID 57 (L): H 9.075 9.075 8.796 0.279 RESID 58 (P): HA 5.055 5.055 4.574 0.481 RESID 58 (P): C 176.897 176.897 178.533 -1.636 RESID 58 (P): CA 62.590 62.590 62.743 -0.153 RESID 58 (P): CB 33.867 33.867 32.188 1.679 RESID 59 (E): N 117.522 117.522 120.583 -3.061 RESID 59 (E): HA 3.981 3.981 4.034 -0.053 RESID 59 (E): C 175.246 175.246 176.719 -1.473 RESID 59 (E): CA 58.905 58.905 59.716 -0.811 RESID 59 (E): CB 28.924 28.924 28.803 0.121 RESID 59 (E): H 8.905 8.905 8.704 0.201 RESID 60 (T): N 106.153 106.153 111.672 -5.519 RESID 60 (T): HA 4.155 4.155 4.461 -0.306 RESID 60 (T): C 175.087 175.087 173.949 1.138 RESID 60 (T): CA 61.646 61.646 61.127 0.519 RESID 60 (T): CB 69.638 69.638 67.866 1.772 RESID 60 (T): H 7.056 7.056 8.035 -0.979 RESID 61 (A): N 125.590 125.590 124.863 0.727 RESID 61 (A): HA 4.350 4.350 4.307 0.043 RESID 61 (A): C 176.988 176.988 176.100 0.888 RESID 61 (A): CA 53.470 53.470 51.826 1.644 RESID 61 (A): CB 21.224 21.224 20.537 0.687 RESID 61 (A): H 7.808 7.808 8.131 -0.323 RESID 62 (N): HA 3.663 3.663 3.650 0.013 RESID 62 (N): C 171.666 171.666 172.472 -0.806 RESID 62 (N): CA 52.178 52.178 51.927 0.251 RESID 62 (N): CB 39.676 39.676 39.725 -0.049 RESID 63 (S): N 109.802 109.802 113.267 -3.465 RESID 63 (S): HA 4.341 4.341 4.401 -0.060 RESID 63 (S): C 172.378 172.378 172.215 0.163 RESID 63 (S): CA 56.541 56.541 57.301 -0.760 RESID 63 (S): CB 65.498 65.498 65.553 -0.055 RESID 63 (S): H 6.764 6.764 6.643 0.121 RESID 64 (V): N 117.873 117.873 121.666 -3.793 RESID 64 (V): HA 4.440 4.440 4.377 0.063 RESID 64 (V): C 171.395 171.395 174.516 -3.121 RESID 64 (V): CA 60.744 60.744 59.746 0.998 RESID 64 (V): CB 35.091 35.091 35.507 -0.416 RESID 64 (V): H 8.793 8.793 8.733 0.060 RESID 65 (T): N 123.328 123.328 124.865 -1.537 RESID 65 (T): HA 4.703 4.703 4.558 0.145 RESID 65 (T): C 173.608 173.608 174.036 -0.428 RESID 65 (T): CA 62.094 62.094 62.389 -0.295 RESID 65 (T): CB 69.754 69.754 68.069 1.685 RESID 65 (T): H 8.377 8.377 8.567 -0.190 RESID 66 (L): N 130.029 130.029 127.487 2.542 RESID 66 (L): HA 4.351 4.351 4.221 0.130 RESID 66 (L): C 174.738 174.738 176.375 -1.637 RESID 66 (L): CA 53.558 53.558 54.723 -1.165 RESID 66 (L): CB 41.206 41.206 41.563 -0.357 RESID 66 (L): H 9.232 9.232 8.706 0.526 RESID 67 (S): N 117.107 117.107 114.614 2.493 RESID 67 (S): HA 4.936 4.936 5.085 -0.149 RESID 67 (S): C 172.509 172.509 174.133 -1.624 RESID 67 (S): CA 57.340 57.340 56.805 0.535 RESID 67 (S): CB 66.115 66.115 66.573 -0.458 RESID 67 (S): H 8.174 8.174 8.235 -0.061 RESID 68 (D): N 116.924 116.924 119.229 -2.305 RESID 68 (D): HA 4.354 4.354 4.297 0.057 RESID 68 (D): C 175.654 175.654 175.360 0.294 RESID 68 (D): CA 55.602 55.602 55.202 0.400 RESID 68 (D): CB 39.714 39.714 40.265 -0.551 RESID 68 (D): H 9.003 9.003 8.459 0.544 RESID 69 (L): N 116.713 116.713 116.195 0.518 RESID 69 (L): HA 4.336 4.336 4.225 0.111 RESID 69 (L): C 175.793 175.793 176.732 -0.939 RESID 69 (L): CA 53.547 53.547 55.722 -2.175 RESID 69 (L): CB 41.034 41.034 42.377 -1.343 RESID 69 (L): H 8.605 8.605 6.998 1.607 RESID 70 (Q): N 118.301 118.301 116.642 1.659 RESID 70 (Q): HA 4.766 4.766 4.821 -0.055 RESID 70 (Q): C 174.178 174.178 173.853 0.325 RESID 70 (Q): CA 52.948 52.948 52.632 0.316 RESID 70 (Q): CB 30.626 30.626 31.009 -0.384 RESID 70 (Q): H 8.288 8.288 8.665 -0.377 RESID 71 (P): HA 5.252 5.252 4.281 0.971 RESID 71 (P): C 177.837 177.837 177.508 0.329 RESID 71 (P): CA 63.098 63.098 64.222 -1.124 RESID 71 (P): CB 33.393 33.393 31.390 2.003 RESID 72 (G): N 111.077 111.077 112.111 -1.034 RESID 72 (G): C 174.621 174.621 173.562 1.059 RESID 72 (G): CA 47.226 47.226 45.137 2.089 RESID 72 (G): H 7.348 7.348 8.473 -1.125 RESID 73 (V): N 120.434 120.434 121.287 -0.853 RESID 73 (V): HA 4.112 4.112 4.211 -0.099 RESID 73 (V): C 173.963 173.963 174.904 -0.941 RESID 73 (V): CA 61.694 61.694 61.013 0.681 RESID 73 (V): CB 35.423 35.423 34.013 1.410 RESID 73 (V): H 7.670 7.670 8.230 -0.560 RESID 74 (Q): N 123.606 123.606 125.498 -1.892 RESID 74 (Q): HA 4.207 4.207 4.331 -0.124 RESID 74 (Q): C 174.283 174.283 174.134 0.149 RESID 74 (Q): CA 56.505 56.505 55.277 1.228 RESID 74 (Q): CB 30.475 30.475 28.800 1.675 RESID 74 (Q): H 8.263 8.263 8.652 -0.389 RESID 75 (Y): N 127.153 127.153 127.270 -0.117 RESID 75 (Y): HA 4.740 4.740 4.853 -0.113 RESID 75 (Y): C 174.412 174.412 174.615 -0.203 RESID 75 (Y): CA 59.183 59.183 56.908 2.275 RESID 75 (Y): CB 40.881 40.881 40.793 0.088 RESID 75 (Y): H 8.916 8.916 9.020 -0.104 RESID 76 (N): N 120.363 120.363 123.918 -3.555 RESID 76 (N): HA 5.193 5.193 4.928 0.265 RESID 76 (N): C 174.903 174.903 174.306 0.597 RESID 76 (N): CA 52.839 52.839 53.588 -0.749 RESID 76 (N): CB 40.339 40.339 39.368 0.971 RESID 76 (N): H 9.014 9.014 8.911 0.103 RESID 77 (I): N 127.376 127.376 128.486 -1.110 RESID 77 (I): HA 4.648 4.648 4.326 0.322 RESID 77 (I): C 173.510 173.510 175.154 -1.644 RESID 77 (I): CA 61.356 61.356 61.258 0.098 RESID 77 (I): CB 40.911 40.911 37.935 2.976 RESID 77 (I): H 9.466 9.466 9.041 0.425 RESID 78 (T): N 124.282 124.282 126.425 -2.143 RESID 78 (T): HA 5.117 5.117 5.418 -0.301 RESID 78 (T): C 173.140 173.140 173.657 -0.517 RESID 78 (T): CA 61.961 61.961 61.132 0.829 RESID 78 (T): CB 70.244 70.244 69.456 0.788 RESID 78 (T): H 9.535 9.535 8.820 0.715 RESID 79 (I): N 125.033 125.033 126.282 -1.249 RESID 79 (I): HA 4.591 4.591 4.319 0.272 RESID 79 (I): C 173.827 173.827 174.941 -1.114 RESID 79 (I): CA 60.748 60.748 58.314 2.434 RESID 79 (I): CB 41.270 41.270 38.415 2.855 RESID 79 (I): H 8.974 8.974 8.309 0.665 RESID 80 (Y): N 122.647 122.647 124.024 -1.377 RESID 80 (Y): HA 4.519 4.519 4.714 -0.195 RESID 80 (Y): C 177.072 177.072 174.399 2.673 RESID 80 (Y): CA 56.401 56.401 55.994 0.407 RESID 80 (Y): CB 40.900 40.900 40.147 0.754 RESID 80 (Y): H 9.137 9.137 8.982 0.155 RESID 81 (A): N 124.412 124.412 128.069 -3.657 RESID 81 (A): HA 4.753 4.753 3.734 1.019 RESID 81 (A): C 175.811 175.811 175.505 0.306 RESID 81 (A): CA 51.657 51.657 51.110 0.547 RESID 81 (A): CB 21.316 21.316 18.944 2.372 RESID 81 (A): H 8.764 8.764 9.020 -0.256 RESID 82 (V): N 120.278 120.278 125.773 -5.495 RESID 82 (V): HA 4.613 4.613 4.405 0.208 RESID 82 (V): C 174.662 174.662 174.371 0.291 RESID 82 (V): CA 61.179 61.179 60.222 0.957 RESID 82 (V): CB 34.671 34.671 34.281 0.390 RESID 82 (V): H 8.276 8.276 8.246 0.030 RESID 83 (E): N 127.125 127.125 127.702 -0.577 RESID 83 (E): HA 4.537 4.537 4.622 -0.085 RESID 83 (E): C 175.133 175.133 176.121 -0.988 RESID 83 (E): CA 56.000 56.000 54.792 1.208 RESID 83 (E): CB 31.716 31.716 31.277 0.439 RESID 83 (E): H 8.849 8.849 8.864 -0.015 RESID 84 (E): N 125.009 125.009 120.999 4.010 RESID 84 (E): HA 3.682 3.682 3.903 -0.221 RESID 84 (E): C 174.988 174.988 177.348 -2.360 RESID 84 (E): CA 59.362 59.362 59.528 -0.166 RESID 84 (E): CB 27.722 27.722 29.638 -1.916 RESID 84 (E): H 8.952 8.952 9.010 -0.058 RESID 85 (N): N 119.010 119.010 112.910 6.100 RESID 85 (N): HA 4.706 4.706 4.607 0.099 RESID 85 (N): C 174.499 174.499 174.359 0.140 RESID 85 (N): CA 53.953 53.953 53.757 0.196 RESID 85 (N): CB 39.030 39.030 39.147 -0.117 RESID 85 (N): H 8.412 8.412 8.366 0.046 RESID 86 (Q): N 119.080 119.080 117.109 1.971 RESID 86 (Q): HA 4.604 4.604 4.564 0.040 RESID 86 (Q): C 174.270 174.270 173.417 0.853 RESID 86 (Q): CA 55.292 55.292 54.315 0.977 RESID 86 (Q): CB 32.011 32.011 31.118 0.893 RESID 86 (Q): H 8.086 8.086 7.584 0.502 RESID 87 (E): N 120.589 120.589 119.219 1.370 RESID 87 (E): HA 5.214 5.214 4.697 0.517 RESID 87 (E): C 176.092 176.092 176.052 0.040 RESID 87 (E): CA 54.722 54.722 55.123 -0.401 RESID 87 (E): CB 33.715 33.715 32.294 1.421 RESID 87 (E): H 8.498 8.498 8.601 -0.103 RESID 88 (S): N 116.013 116.013 120.882 -4.869 RESID 88 (S): HA 4.547 4.547 4.476 0.071 RESID 88 (S): C 175.202 175.202 175.464 -0.262 RESID 88 (S): CA 58.211 58.211 59.331 -1.120 RESID 88 (S): CB 66.959 66.959 64.189 2.770 RESID 88 (S): H 8.954 8.954 8.824 0.130 RESID 89 (T): N 114.798 114.798 114.706 0.092 RESID 89 (T): HA 4.520 4.520 4.370 0.150 RESID 89 (T): C 173.754 173.754 173.135 0.619 RESID 89 (T): CA 61.673 61.673 61.648 0.025 RESID 89 (T): CB 69.286 69.286 68.005 1.280 RESID 89 (T): H 8.559 8.559 8.315 0.244 RESID 90 (P): HA 4.155 4.155 4.832 -0.677 RESID 90 (P): C 177.970 177.970 176.620 1.350 RESID 90 (P): CA 62.725 62.725 61.460 1.265 RESID 90 (P): CB 32.403 32.403 32.955 -0.552 RESID 91 (V): N 120.679 120.679 124.006 -3.327 RESID 91 (V): HA 4.277 4.277 3.958 0.319 RESID 91 (V): C 173.958 173.958 174.789 -0.831 RESID 91 (V): CA 61.598 61.598 62.499 -0.901 RESID 91 (V): CB 33.947 33.947 32.991 0.956 RESID 91 (V): H 8.189 8.189 8.491 -0.302 RESID 92 (V): N 125.593 125.593 127.412 -1.819 RESID 92 (V): HA 5.007 5.007 4.589 0.418 RESID 92 (V): C 176.045 176.045 175.429 0.616 RESID 92 (V): CA 61.361 61.361 61.300 0.061 RESID 92 (V): CB 34.134 34.134 32.315 1.819 RESID 92 (V): H 8.300 8.300 8.516 -0.216 RESID 93 (I): N 127.733 127.733 124.569 3.164 RESID 93 (I): HA 4.416 4.416 4.699 -0.283 RESID 93 (I): C 174.071 174.071 174.463 -0.392 RESID 93 (I): CA 59.838 59.838 59.844 -0.006 RESID 93 (I): CB 42.232 42.232 39.508 2.724 RESID 93 (I): H 9.471 9.471 8.978 0.493 RESID 94 (Q): N 123.610 123.610 126.915 -3.305 RESID 94 (Q): HA 5.541 5.541 5.066 0.475 RESID 94 (Q): C 175.328 175.328 175.166 0.162 RESID 94 (Q): CA 54.582 54.582 54.460 0.122 RESID 94 (Q): CB 32.029 32.029 30.050 1.979 RESID 94 (Q): H 8.522 8.522 8.631 -0.109 RESID 95 (Q): N 123.044 123.044 124.493 -1.449 RESID 95 (Q): HA 4.510 4.510 4.711 -0.201 RESID 95 (Q): C 173.530 173.530 174.666 -1.136 RESID 95 (Q): CA 54.922 54.922 54.497 0.425 RESID 95 (Q): CB 32.523 32.523 32.822 -0.299 RESID 95 (Q): H 8.893 8.893 9.058 -0.165 RESID 96 (E): N 128.881 128.881 124.364 4.517 RESID 96 (E): HA 5.743 5.743 4.855 0.888 RESID 96 (E): C 178.926 178.926 176.745 2.181 RESID 96 (E): CA 54.819 54.819 55.649 -0.830 RESID 96 (E): CB 31.525 31.525 30.740 0.785 RESID 96 (E): H 8.913 8.913 8.627 0.286 RESID 97 (T): N 116.022 116.022 117.557 -1.535 RESID 97 (T): HA 4.344 4.344 4.518 -0.174 RESID 97 (T): C 176.660 176.660 175.416 1.244 RESID 97 (T): CA 61.453 61.453 62.467 -1.014 RESID 97 (T): CB 69.742 69.742 69.558 0.184 RESID 97 (T): H 8.740 8.740 8.777 -0.037 RESID 98 (T): N 110.068 110.068 120.994 -10.926 RESID 98 (T): HA 4.270 4.270 4.068 0.202 RESID 98 (T): C 173.859 173.859 175.304 -1.445 RESID 98 (T): CA 62.659 62.659 64.512 -1.853 RESID 98 (T): CB 69.654 69.654 69.079 0.575 RESID 98 (T): H 7.287 7.287 8.868 -1.581 RESID 99 (G): N 103.540 103.540 109.851 -6.311 RESID 99 (G): C 174.225 174.225 173.377 0.848 RESID 99 (G): CA 44.955 44.955 44.962 -0.007 RESID 99 (G): H 8.033 8.033 7.469 0.564 RESID 100 (T): N 114.887 114.887 119.159 -4.272 RESID 100 (T): HA 4.623 4.623 4.590 0.033 RESID 100 (T): C 172.336 172.336 172.896 -0.560 RESID 100 (T): CA 59.775 59.775 60.793 -1.018 RESID 100 (T): CB 70.644 70.644 68.667 1.977 RESID 100 (T): H 8.055 8.055 8.160 -0.105 RESID 101 (P): HA 4.499 4.499 4.263 0.236 RESID 101 (P): C 177.344 177.344 176.265 1.079 RESID 101 (P): CA 63.108 63.108 63.609 -0.501 RESID 101 (P): CB 32.286 32.286 31.858 0.428 RESID 102 (R): N 122.476 122.476 126.259 -3.783 RESID 102 (R): HA 4.314 4.314 4.560 -0.246 RESID 102 (R): C 176.790 176.790 175.951 0.839 RESID 102 (R): CA 56.404 56.404 56.006 0.398 RESID 102 (R): CB 31.265 31.265 30.925 0.340 RESID 102 (R): H 8.771 8.771 8.264 0.507 RESID 103 (S): HA 4.523 4.523 4.556 -0.033 RESID 103 (S): CA 58.311 58.311 58.291 0.020 RESID 103 (S): CB 64.168 64.168 62.228 1.940 RESID 104 (D): N 122.461 122.461 120.583 1.878 RESID 104 (D): HA 4.648 4.648 4.633 0.015 RESID 104 (D): CA 54.566 54.566 53.782 0.784 RESID 104 (D): CB 41.383 41.383 41.087 0.296 RESID 104 (D): H 8.418 8.418 7.954 0.464 RESID 105 (G): N 109.250 109.250 109.454 -0.204 RESID 105 (G): C 173.987 173.987 173.811 0.176 RESID 105 (G): CA 45.773 45.773 45.548 0.225 RESID 105 (G): H 8.390 8.390 8.307 0.083 N HA C CA CB H RESID 7 (T): ----- 0.059 ----- -0.289 0.708 ----- RESID 8 (T): -1.014 0.258 0.614 -0.390 1.177 0.188 RESID 9 (A): -1.378 -0.374 -0.624 0.664 -1.812 -0.002 RESID 10 (P): ----- -0.169 -0.497 0.148 -1.470 ----- RESID 11 (D): -4.520 -0.458 -1.652 -0.238 -3.588 0.654 RESID 12 (A): -5.751 0.003 0.310 -0.466 -0.567 0.003 RESID 13 (P): ----- -0.337 ----- -0.755 0.375 ----- RESID 14 (P): ----- 0.201 -0.216 -0.063 0.221 ----- RESID 15 (D): -4.331 0.116 -1.923 -0.289 0.788 -0.033 RESID 16 (P): ----- 0.798 1.018 0.520 -1.512 ----- RESID 17 (T): -0.816 0.051 -1.225 -0.554 2.176 0.855 RESID 18 (V): -3.835 0.089 -0.759 0.469 0.518 -0.131 RESID 19 (D): 1.688 0.164 -0.279 -1.133 2.209 0.101 RESID 20 (Q): -1.910 -0.169 -0.393 1.288 -1.061 -0.352 RESID 21 (V): 3.625 0.125 -1.010 0.793 2.340 -0.197 RESID 22 (D): 3.068 -0.234 -0.903 -0.148 -1.796 0.056 RESID 23 (D): -1.053 0.156 -0.030 -1.057 0.389 -0.516 RESID 24 (T): -9.063 -0.027 1.429 -0.987 2.385 -0.441 RESID 25 (S): 0.558 0.122 -0.465 -0.509 1.562 0.098 RESID 26 (I): -5.479 -0.527 0.197 0.627 2.190 -0.560 RESID 27 (V): 0.841 -0.201 0.964 1.053 0.118 0.163 RESID 28 (V): 3.224 -0.053 -0.329 1.274 -0.770 -0.221 RESID 29 (R): -1.216 -0.118 -1.024 0.454 1.518 0.683 RESID 30 (W): -7.645 -0.208 -1.069 2.866 -0.208 -0.375 RESID 31 (S): ----- 0.199 -1.630 -0.278 1.401 ----- RESID 32 (R): -3.282 0.194 0.629 -0.920 2.030 0.562 RESID 33 (P): ----- -0.117 -1.188 1.236 -0.283 ----- RESID 34 (Q): 2.780 -0.135 1.453 0.445 0.909 1.746 RESID 35 (A): -0.217 0.090 -0.726 0.607 0.291 1.005 RESID 36 (P): ----- 0.126 -0.073 -0.196 -1.186 ----- RESID 37 (I): -4.243 -0.177 0.473 2.100 1.113 0.119 RESID 38 (T): -4.023 0.026 -0.032 -0.254 -0.459 0.855 RESID 39 (G): -0.179 ----- -2.072 -0.378 ----- -0.216 RESID 40 (Y): -4.919 -0.352 -0.490 0.192 0.340 -0.216 RESID 41 (R): 2.983 -0.110 -1.547 1.673 2.268 0.179 RESID 42 (I): 4.846 0.333 -0.263 -2.055 -0.197 0.396 RESID 43 (V): -2.007 0.261 0.103 0.050 2.508 0.272 RESID 44 (Y): -3.376 0.329 -0.557 1.125 3.076 0.362 RESID 45 (S): -3.347 0.164 -0.659 0.526 -0.308 -0.268 RESID 46 (P): ----- -0.728 0.907 0.649 -0.167 ----- RESID 47 (S): 1.404 -0.265 -0.198 0.602 -0.091 0.284 RESID 48 (V): -1.647 0.049 0.409 -0.172 -0.136 -0.232 RESID 49 (E): 0.982 -0.176 1.362 0.719 -1.464 0.354 RESID 50 (G): -2.420 ----- 0.139 0.478 ----- 0.029 RESID 51 (S): -3.108 -0.094 ----- -0.371 0.328 -0.483 RESID 52 (S): ----- -0.603 0.055 0.483 0.369 ----- RESID 53 (T): 2.245 -0.072 -0.737 1.522 -0.386 0.083 RESID 54 (E): 0.858 0.064 -0.454 0.349 1.927 0.028 RESID 55 (L): -0.271 0.193 -0.145 0.122 1.115 1.045 RESID 56 (N): 0.349 -0.121 0.080 1.078 1.329 0.244 RESID 57 (L): -2.841 0.064 -0.208 0.518 0.383 0.279 RESID 58 (P): ----- 0.481 -1.636 -0.153 1.679 ----- RESID 59 (E): -3.061 -0.053 -1.473 -0.811 0.121 0.201 RESID 60 (T): -5.519 -0.306 1.138 0.519 1.772 -0.979 RESID 61 (A): 0.727 0.043 0.888 1.644 0.687 -0.323 RESID 62 (N): ----- 0.013 -0.806 0.251 -0.049 ----- RESID 63 (S): -3.465 -0.060 0.163 -0.760 -0.055 0.121 RESID 64 (V): -3.793 0.063 -3.121 0.998 -0.416 0.060 RESID 65 (T): -1.537 0.145 -0.428 -0.295 1.685 -0.190 RESID 66 (L): 2.542 0.130 -1.637 -1.165 -0.357 0.526 RESID 67 (S): 2.493 -0.149 -1.624 0.535 -0.458 -0.061 RESID 68 (D): -2.305 0.057 0.294 0.400 -0.551 0.544 RESID 69 (L): 0.518 0.111 -0.939 -2.175 -1.343 1.607 RESID 70 (Q): 1.659 -0.055 0.325 0.316 -0.384 -0.377 RESID 71 (P): ----- 0.971 0.329 -1.124 2.003 ----- RESID 72 (G): -1.034 ----- 1.059 2.089 ----- -1.125 RESID 73 (V): -0.853 -0.099 -0.941 0.681 1.410 -0.560 RESID 74 (Q): -1.892 -0.124 0.149 1.228 1.675 -0.389 RESID 75 (Y): -0.117 -0.113 -0.203 2.275 0.088 -0.104 RESID 76 (N): -3.555 0.265 0.597 -0.749 0.971 0.103 RESID 77 (I): -1.110 0.322 -1.644 0.098 2.976 0.425 RESID 78 (T): -2.143 -0.301 -0.517 0.829 0.788 0.715 RESID 79 (I): -1.249 0.272 -1.114 2.434 2.855 0.665 RESID 80 (Y): -1.377 -0.195 2.673 0.407 0.754 0.155 RESID 81 (A): -3.657 1.019 0.306 0.547 2.372 -0.256 RESID 82 (V): -5.495 0.208 0.291 0.957 0.390 0.030 RESID 83 (E): -0.577 -0.085 -0.988 1.208 0.439 -0.015 RESID 84 (E): 4.010 -0.221 -2.360 -0.166 -1.916 -0.058 RESID 85 (N): 6.100 0.099 0.140 0.196 -0.117 0.046 RESID 86 (Q): 1.971 0.040 0.853 0.977 0.893 0.502 RESID 87 (E): 1.370 0.517 0.040 -0.401 1.421 -0.103 RESID 88 (S): -4.869 0.071 -0.262 -1.120 2.770 0.130 RESID 89 (T): 0.092 0.150 0.619 0.025 1.280 0.244 RESID 90 (P): ----- -0.677 1.350 1.265 -0.552 ----- RESID 91 (V): -3.327 0.319 -0.831 -0.901 0.956 -0.302 RESID 92 (V): -1.819 0.418 0.616 0.061 1.819 -0.216 RESID 93 (I): 3.164 -0.283 -0.392 -0.006 2.724 0.493 RESID 94 (Q): -3.305 0.475 0.162 0.122 1.979 -0.109 RESID 95 (Q): -1.449 -0.201 -1.136 0.425 -0.299 -0.165 RESID 96 (E): 4.517 0.888 2.181 -0.830 0.785 0.286 RESID 97 (T): -1.535 -0.174 1.244 -1.014 0.184 -0.037 RESID 98 (T): -10.926 0.202 -1.445 -1.853 0.575 -1.581 RESID 99 (G): -6.311 ----- 0.848 -0.007 ----- 0.564 RESID 100 (T): -4.272 0.033 -0.560 -1.018 1.977 -0.105 RESID 101 (P): ----- 0.236 1.079 -0.501 0.428 ----- RESID 102 (R): -3.783 -0.246 0.839 0.398 0.340 0.507 RESID 103 (S): ----- -0.033 ----- 0.020 1.940 ----- RESID 104 (D): 1.878 0.015 ----- 0.784 0.296 0.464 RESID 105 (G): -0.204 ----- 0.176 0.225 ----- 0.083 DATA CS_STAT_INFO N RMS: 3.427 ppm Count: 83 Average Difference: 1.300 +/- 3.190 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 105 Average Difference: -0.025 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 1.024 ppm Count: 94 Average Difference: 0.201 +/- 1.009 ppm DATA CS_STAT_INFO CA RMS: 0.953 ppm Count: 100 Average Difference: -0.213 +/- 0.934 ppm DATA CS_STAT_INFO CB RMS: 1.409 ppm Count: 95 Average Difference: -0.616 +/- 1.274 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 83 Average Difference: -0.094 +/- 0.508 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.623 4.623 4.663 -0.040 RESID 3 (H): CA 56.936 56.936 56.445 0.491 RESID 3 (H): CB 31.271 31.271 28.745 2.526 RESID 7 (T): HA 4.470 4.470 4.335 0.135 RESID 7 (T): CA 61.923 61.923 63.331 -1.407 RESID 7 (T): CB 70.142 70.142 69.096 1.046 RESID 8 (T): N 116.706 116.706 122.684 -5.978 RESID 8 (T): HA 4.371 4.371 4.284 0.087 RESID 8 (T): C 173.590 173.590 173.799 -0.209 RESID 8 (T): CA 61.606 61.606 62.997 -1.391 RESID 8 (T): CB 70.303 70.303 69.599 0.704 RESID 8 (T): H 8.238 8.238 8.391 -0.153 RESID 9 (A): N 127.030 127.030 129.862 -2.832 RESID 9 (A): HA 4.293 4.293 4.704 -0.411 RESID 9 (A): C 175.005 175.005 175.807 -0.802 RESID 9 (A): CA 50.813 50.813 49.765 1.048 RESID 9 (A): CB 18.430 18.430 18.489 -0.059 RESID 9 (A): H 8.220 8.220 8.292 -0.072 RESID 10 (P): HA 4.329 4.329 4.579 -0.250 RESID 10 (P): C 175.138 175.138 175.379 -0.241 RESID 10 (P): CA 62.797 62.797 62.540 0.257 RESID 10 (P): CB 31.837 31.837 32.772 -0.934 RESID 11 (D): N 116.244 116.244 117.343 -1.099 RESID 11 (D): HA 4.410 4.410 4.674 -0.264 RESID 11 (D): C 174.009 174.009 174.739 -0.730 RESID 11 (D): CA 53.383 53.383 52.453 0.930 RESID 11 (D): CB 39.829 39.829 42.953 -3.124 RESID 11 (D): H 9.038 9.038 8.214 0.824 RESID 12 (A): N 120.012 120.012 122.447 -2.435 RESID 12 (A): HA 4.467 4.467 4.638 -0.171 RESID 12 (A): C 175.669 175.669 175.499 0.170 RESID 12 (A): CA 50.240 50.240 50.076 0.164 RESID 12 (A): CB 17.910 17.910 18.659 -0.749 RESID 12 (A): H 7.944 7.944 8.189 -0.245 RESID 13 (P): HA 4.489 4.489 4.983 -0.494 RESID 13 (P): CA 61.325 61.325 61.667 -0.342 RESID 13 (P): CB 31.829 31.829 31.386 0.443 RESID 14 (P): HA 4.486 4.486 4.328 0.158 RESID 14 (P): C 175.966 175.966 176.483 -0.517 RESID 14 (P): CA 62.995 62.995 62.779 0.216 RESID 14 (P): CB 32.629 32.629 32.352 0.277 RESID 15 (D): N 117.405 117.405 120.858 -3.453 RESID 15 (D): HA 4.558 4.558 4.451 0.107 RESID 15 (D): C 173.011 173.011 174.868 -1.857 RESID 15 (D): CA 54.230 54.230 54.497 -0.267 RESID 15 (D): CB 41.322 41.322 40.264 1.058 RESID 15 (D): H 8.470 8.470 8.505 -0.035 RESID 16 (P): HA 5.352 5.352 4.575 0.777 RESID 16 (P): C 177.534 177.534 176.712 0.822 RESID 16 (P): CA 63.604 63.604 63.153 0.451 RESID 16 (P): CB 31.484 31.484 32.776 -1.292 RESID 17 (T): N 117.955 117.955 119.228 -1.273 RESID 17 (T): HA 4.563 4.563 4.524 0.039 RESID 17 (T): C 172.578 172.578 174.210 -1.632 RESID 17 (T): CA 61.093 61.093 61.854 -0.761 RESID 17 (T): CB 72.478 72.478 69.666 2.812 RESID 17 (T): H 9.415 9.415 8.569 0.846 RESID 18 (V): N 124.494 124.494 128.926 -4.432 RESID 18 (V): HA 4.372 4.372 4.203 0.169 RESID 18 (V): C 175.392 175.392 175.868 -0.476 RESID 18 (V): CA 62.850 62.850 62.998 -0.148 RESID 18 (V): CB 32.074 32.074 32.245 -0.171 RESID 18 (V): H 8.645 8.645 8.760 -0.115 RESID 19 (D): N 129.904 129.904 128.888 1.016 RESID 19 (D): HA 4.723 4.723 4.620 0.103 RESID 19 (D): C 175.427 175.427 175.767 -0.340 RESID 19 (D): CA 54.903 54.903 55.319 -0.416 RESID 19 (D): CB 44.271 44.271 42.060 2.211 RESID 19 (D): H 8.805 8.805 8.729 0.076 RESID 20 (Q): N 115.835 115.835 118.469 -2.634 RESID 20 (Q): HA 4.450 4.450 4.661 -0.211 RESID 20 (Q): C 173.593 173.593 174.015 -0.422 RESID 20 (Q): CA 55.945 55.945 54.596 1.349 RESID 20 (Q): CB 31.989 31.989 32.367 -0.378 RESID 20 (Q): H 7.431 7.431 7.616 -0.185 RESID 21 (V): N 122.956 122.956 124.089 -1.133 RESID 21 (V): HA 4.719 4.719 4.343 0.376 RESID 21 (V): C 173.753 173.753 174.545 -0.792 RESID 21 (V): CA 61.319 61.319 61.420 -0.101 RESID 21 (V): CB 35.003 35.003 34.160 0.843 RESID 21 (V): H 8.317 8.317 8.562 -0.245 RESID 22 (D): N 129.722 129.722 127.595 2.127 RESID 22 (D): HA 4.754 4.754 5.067 -0.313 RESID 22 (D): C 176.114 176.114 176.092 0.022 RESID 22 (D): CA 53.639 53.639 52.291 1.348 RESID 22 (D): CB 41.377 41.377 44.502 -3.125 RESID 22 (D): H 8.778 8.778 8.977 -0.199 RESID 23 (D): N 115.970 115.970 117.972 -2.002 RESID 23 (D): HA 4.634 4.634 4.371 0.263 RESID 23 (D): C 175.820 175.820 175.989 -0.169 RESID 23 (D): CA 56.327 56.327 57.011 -0.685 RESID 23 (D): CB 40.906 40.906 40.792 0.114 RESID 23 (D): H 8.049 8.049 8.851 -0.802 RESID 24 (T): N 97.756 97.756 108.426 -10.670 RESID 24 (T): HA 4.566 4.566 4.542 0.024 RESID 24 (T): C 174.274 174.274 173.046 1.228 RESID 24 (T): CA 59.595 59.595 60.509 -0.914 RESID 24 (T): CB 71.670 71.670 68.391 3.279 RESID 24 (T): H 7.392 7.392 7.996 -0.604 RESID 25 (S): N 116.249 116.249 116.516 -0.267 RESID 25 (S): HA 5.440 5.440 5.346 0.094 RESID 25 (S): C 171.891 171.891 172.238 -0.347 RESID 25 (S): CA 57.670 57.670 58.572 -0.902 RESID 25 (S): CB 67.439 67.439 66.434 1.004 RESID 25 (S): H 7.693 7.693 7.441 0.252 RESID 26 (I): N 118.594 118.594 124.007 -5.413 RESID 26 (I): HA 4.414 4.414 4.991 -0.577 RESID 26 (I): C 174.020 174.020 173.824 0.196 RESID 26 (I): CA 61.134 61.134 60.664 0.470 RESID 26 (I): CB 45.088 45.088 42.894 2.194 RESID 26 (I): H 8.141 8.141 8.758 -0.617 RESID 27 (V): N 126.778 126.778 126.227 0.551 RESID 27 (V): HA 4.973 4.973 5.155 -0.182 RESID 27 (V): C 175.692 175.692 174.598 1.094 RESID 27 (V): CA 61.449 61.449 60.428 1.022 RESID 27 (V): CB 33.813 33.813 33.904 -0.091 RESID 27 (V): H 8.642 8.642 8.897 -0.255 RESID 28 (V): N 127.624 127.624 124.227 3.397 RESID 28 (V): HA 4.860 4.860 4.920 -0.060 RESID 28 (V): C 173.467 173.467 173.722 -0.255 RESID 28 (V): CA 60.454 60.454 58.953 1.501 RESID 28 (V): CB 34.952 34.952 35.301 -0.349 RESID 28 (V): H 8.656 8.656 8.907 -0.251 RESID 29 (R): N 123.905 123.905 125.739 -1.834 RESID 29 (R): HA 4.717 4.717 4.865 -0.148 RESID 29 (R): C 174.147 174.147 175.173 -1.026 RESID 29 (R): CA 54.866 54.866 54.484 0.382 RESID 29 (R): CB 34.191 34.191 32.835 1.356 RESID 29 (R): H 9.075 9.075 8.434 0.641 RESID 30 (W): N 116.284 116.284 123.796 -7.512 RESID 30 (W): HA 4.846 4.846 5.087 -0.241 RESID 30 (W): C 174.778 174.778 175.774 -0.996 RESID 30 (W): CA 57.535 57.535 54.658 2.877 RESID 30 (W): CB 30.298 30.298 30.593 -0.295 RESID 30 (W): H 7.512 7.512 7.998 -0.486 RESID 31 (S): HA 4.747 4.747 4.613 0.134 RESID 31 (S): C 172.773 172.773 174.478 -1.705 RESID 31 (S): CA 57.875 57.875 57.651 0.224 RESID 31 (S): CB 64.093 64.093 62.184 1.909 RESID 32 (R): N 122.062 122.062 124.480 -2.418 RESID 32 (R): HA 4.879 4.879 4.708 0.171 RESID 32 (R): C 175.788 175.788 174.725 1.063 RESID 32 (R): CA 55.285 55.285 55.143 0.142 RESID 32 (R): CB 31.420 31.420 28.970 2.450 RESID 32 (R): H 8.337 8.337 7.695 0.642 RESID 33 (P): HA 4.476 4.476 4.656 -0.180 RESID 33 (P): C 175.739 175.739 176.505 -0.766 RESID 33 (P): CA 62.966 62.966 62.167 0.798 RESID 33 (P): CB 32.975 32.975 33.000 -0.025 RESID 34 (Q): N 122.510 122.510 117.844 4.666 RESID 34 (Q): HA 4.154 4.154 4.408 -0.254 RESID 34 (Q): C 177.396 177.396 176.487 0.909 RESID 34 (Q): CA 57.503 57.503 55.976 1.527 RESID 34 (Q): CB 29.646 29.646 28.910 0.736 RESID 34 (Q): H 10.310 10.310 8.669 1.641 RESID 35 (A): N 123.797 123.797 124.062 -0.265 RESID 35 (A): HA 4.478 4.478 4.486 -0.008 RESID 35 (A): C 174.959 174.959 175.517 -0.558 RESID 35 (A): CA 50.867 50.867 50.137 0.730 RESID 35 (A): CB 19.170 19.170 18.820 0.350 RESID 35 (A): H 8.725 8.725 7.635 1.090 RESID 36 (P): HA 4.583 4.583 4.509 0.074 RESID 36 (P): C 175.555 175.555 175.683 -0.128 RESID 36 (P): CA 63.002 63.002 63.209 -0.207 RESID 36 (P): CB 29.975 29.975 31.120 -1.145 RESID 37 (I): N 114.656 114.656 118.103 -3.447 RESID 37 (I): HA 4.400 4.400 4.650 -0.250 RESID 37 (I): C 176.204 176.204 175.578 0.626 RESID 37 (I): CA 61.111 61.111 58.846 2.265 RESID 37 (I): CB 41.642 41.642 40.650 0.992 RESID 37 (I): H 7.946 7.946 7.881 0.065 RESID 38 (T): N 109.332 109.332 112.407 -3.075 RESID 38 (T): HA 4.576 4.576 4.681 -0.105 RESID 38 (T): C 175.325 175.325 175.311 0.014 RESID 38 (T): CA 61.858 61.858 61.854 0.004 RESID 38 (T): CB 69.971 69.971 70.325 -0.354 RESID 38 (T): H 9.767 9.767 8.943 0.824 RESID 39 (G): N 109.326 109.326 109.809 -0.483 RESID 39 (G): C 169.390 169.390 171.746 -2.356 RESID 39 (G): CA 45.640 45.640 45.966 -0.326 RESID 39 (G): H 7.641 7.641 7.962 -0.321 RESID 40 (Y): N 113.638 113.638 118.301 -4.663 RESID 40 (Y): HA 5.352 5.352 5.678 -0.326 RESID 40 (Y): C 174.719 174.719 175.065 -0.346 RESID 40 (Y): CA 56.989 56.989 56.461 0.528 RESID 40 (Y): CB 43.319 43.319 42.914 0.405 RESID 40 (Y): H 8.470 8.470 8.731 -0.261 RESID 41 (R): N 125.140 125.140 121.783 3.357 RESID 41 (R): HA 5.282 5.282 5.236 0.046 RESID 41 (R): C 173.714 173.714 175.123 -1.409 RESID 41 (R): CA 55.769 55.769 53.916 1.853 RESID 41 (R): CB 34.701 34.701 32.486 2.215 RESID 41 (R): H 9.148 9.148 8.959 0.189 RESID 42 (I): N 126.999 126.999 122.340 4.659 RESID 42 (I): HA 5.342 5.342 5.175 0.167 RESID 42 (I): C 174.706 174.706 175.126 -0.420 RESID 42 (I): CA 58.783 58.783 60.829 -2.046 RESID 42 (I): CB 40.394 40.394 40.752 -0.357 RESID 42 (I): H 9.237 9.237 8.818 0.419 RESID 43 (V): N 126.775 126.775 128.670 -1.895 RESID 43 (V): HA 5.348 5.348 4.927 0.421 RESID 43 (V): C 175.795 175.795 175.518 0.277 RESID 43 (V): CA 60.604 60.604 60.863 -0.259 RESID 43 (V): CB 35.179 35.179 33.326 1.853 RESID 43 (V): H 9.369 9.369 8.983 0.386 RESID 44 (Y): N 122.788 122.788 126.424 -3.636 RESID 44 (Y): HA 6.244 6.244 6.025 0.219 RESID 44 (Y): C 174.353 174.353 174.829 -0.476 RESID 44 (Y): CA 55.410 55.410 54.149 1.261 RESID 44 (Y): CB 43.350 43.350 39.735 3.615 RESID 44 (Y): H 9.253 9.253 8.785 0.468 RESID 45 (S): N 114.339 114.339 116.394 -2.055 RESID 45 (S): HA 5.208 5.208 4.883 0.325 RESID 45 (S): C 171.693 171.693 172.216 -0.523 RESID 45 (S): CA 55.870 55.870 54.940 0.930 RESID 45 (S): CB 65.646 65.646 65.213 0.434 RESID 45 (S): H 8.797 8.797 8.853 -0.056 RESID 46 (P): HA 4.386 4.386 4.756 -0.370 RESID 46 (P): C 177.666 177.666 177.142 0.524 RESID 46 (P): CA 62.692 62.692 62.088 0.604 RESID 46 (P): CB 32.017 32.017 31.684 0.333 RESID 47 (S): N 118.732 118.732 120.096 -1.364 RESID 47 (S): HA 4.069 4.069 4.126 -0.057 RESID 47 (S): C 175.055 175.055 175.253 -0.198 RESID 47 (S): CA 60.992 60.992 60.988 0.004 RESID 47 (S): CB 63.541 63.541 63.154 0.387 RESID 47 (S): H 8.648 8.648 8.707 -0.059 RESID 48 (V): N 117.213 117.213 115.390 1.823 RESID 48 (V): HA 4.082 4.082 4.270 -0.188 RESID 48 (V): C 175.456 175.456 175.165 0.291 RESID 48 (V): CA 62.987 62.987 62.175 0.812 RESID 48 (V): CB 32.869 32.869 32.814 0.055 RESID 48 (V): H 7.640 7.640 7.743 -0.103 RESID 49 (E): N 119.528 119.528 119.414 0.114 RESID 49 (E): HA 4.148 4.148 4.356 -0.208 RESID 49 (E): C 176.081 176.081 174.628 1.453 RESID 49 (E): CA 57.174 57.174 56.918 0.256 RESID 49 (E): CB 30.168 30.168 30.945 -0.777 RESID 49 (E): H 8.150 8.150 7.701 0.449 RESID 50 (G): N 108.013 108.013 109.784 -1.771 RESID 50 (G): C 173.617 173.617 173.443 0.174 RESID 50 (G): CA 45.410 45.410 44.615 0.794 RESID 50 (G): H 8.144 8.144 7.965 0.179 RESID 51 (S): N 115.893 115.893 120.076 -4.183 RESID 51 (S): HA 4.604 4.604 4.710 -0.106 RESID 51 (S): CA 58.145 58.145 58.483 -0.338 RESID 51 (S): CB 64.429 64.429 63.561 0.868 RESID 51 (S): H 8.248 8.248 8.341 -0.093 RESID 52 (S): HA 4.795 4.795 5.589 -0.794 RESID 52 (S): C 173.840 173.840 173.816 0.024 RESID 52 (S): CA 58.319 58.319 56.680 1.639 RESID 52 (S): CB 65.231 65.231 65.727 -0.496 RESID 53 (T): N 121.052 121.052 117.710 3.342 RESID 53 (T): HA 4.294 4.294 4.405 -0.111 RESID 53 (T): C 171.241 171.241 171.756 -0.515 RESID 53 (T): CA 62.799 62.799 61.780 1.019 RESID 53 (T): CB 70.995 70.995 72.643 -1.648 RESID 53 (T): H 8.344 8.344 8.464 -0.120 RESID 54 (E): N 125.190 125.190 124.743 0.447 RESID 54 (E): HA 5.614 5.614 5.557 0.057 RESID 54 (E): C 175.175 175.175 175.562 -0.387 RESID 54 (E): CA 54.512 54.512 54.340 0.172 RESID 54 (E): CB 33.671 33.671 31.587 2.084 RESID 54 (E): H 8.458 8.458 8.445 0.013 RESID 55 (L): N 125.745 125.745 126.875 -1.130 RESID 55 (L): HA 4.855 4.855 4.701 0.154 RESID 55 (L): C 175.121 175.121 175.364 -0.243 RESID 55 (L): CA 54.006 54.006 53.865 0.141 RESID 55 (L): CB 45.736 45.736 44.693 1.043 RESID 55 (L): H 9.755 9.755 8.724 1.031 RESID 56 (N): N 120.517 120.517 120.915 -0.398 RESID 56 (N): HA 5.564 5.564 5.491 0.073 RESID 56 (N): C 174.180 174.180 174.408 -0.228 RESID 56 (N): CA 53.275 53.275 52.255 1.020 RESID 56 (N): CB 41.451 41.451 40.081 1.370 RESID 56 (N): H 8.727 8.727 8.582 0.145 RESID 57 (L): N 123.534 123.534 126.510 -2.976 RESID 57 (L): HA 5.135 5.135 5.040 0.095 RESID 57 (L): C 174.960 174.960 175.064 -0.104 RESID 57 (L): CA 52.125 52.125 51.539 0.586 RESID 57 (L): CB 44.808 44.808 44.312 0.496 RESID 57 (L): H 9.075 9.075 8.685 0.390 RESID 58 (P): HA 5.055 5.055 4.522 0.533 RESID 58 (P): C 176.897 176.897 178.352 -1.455 RESID 58 (P): CA 62.590 62.590 62.730 -0.140 RESID 58 (P): CB 33.867 33.867 32.134 1.733 RESID 59 (E): N 117.522 117.522 120.275 -2.753 RESID 59 (E): HA 3.981 3.981 4.092 -0.111 RESID 59 (E): C 175.246 175.246 176.572 -1.326 RESID 59 (E): CA 58.905 58.905 59.652 -0.747 RESID 59 (E): CB 28.924 28.924 28.983 -0.059 RESID 59 (E): H 8.905 8.905 8.889 0.016 RESID 60 (T): N 106.153 106.153 111.592 -5.439 RESID 60 (T): HA 4.155 4.155 4.414 -0.259 RESID 60 (T): C 175.087 175.087 173.163 1.924 RESID 60 (T): CA 61.646 61.646 60.424 1.222 RESID 60 (T): CB 69.638 69.638 68.270 1.368 RESID 60 (T): H 7.056 7.056 7.751 -0.695 RESID 61 (A): N 125.590 125.590 123.094 2.496 RESID 61 (A): HA 4.350 4.350 4.254 0.096 RESID 61 (A): C 176.988 176.988 176.123 0.865 RESID 61 (A): CA 53.470 53.470 51.659 1.811 RESID 61 (A): CB 21.224 21.224 20.240 0.984 RESID 61 (A): H 7.808 7.808 8.243 -0.435 RESID 62 (N): HA 3.663 3.663 3.624 0.039 RESID 62 (N): C 171.666 171.666 172.519 -0.853 RESID 62 (N): CA 52.178 52.178 52.162 0.016 RESID 62 (N): CB 39.676 39.676 40.228 -0.552 RESID 63 (S): N 109.802 109.802 113.605 -3.803 RESID 63 (S): HA 4.341 4.341 4.552 -0.211 RESID 63 (S): C 172.378 172.378 172.396 -0.018 RESID 63 (S): CA 56.541 56.541 57.161 -0.620 RESID 63 (S): CB 65.498 65.498 65.986 -0.488 RESID 63 (S): H 6.764 6.764 6.746 0.018 RESID 64 (V): N 117.873 117.873 122.368 -4.495 RESID 64 (V): HA 4.440 4.440 4.421 0.019 RESID 64 (V): C 171.395 171.395 174.435 -3.040 RESID 64 (V): CA 60.744 60.744 59.219 1.525 RESID 64 (V): CB 35.091 35.091 35.215 -0.124 RESID 64 (V): H 8.793 8.793 8.811 -0.018 RESID 65 (T): N 123.328 123.328 124.901 -1.573 RESID 65 (T): HA 4.703 4.703 4.556 0.147 RESID 65 (T): C 173.608 173.608 174.039 -0.431 RESID 65 (T): CA 62.094 62.094 62.095 -0.001 RESID 65 (T): CB 69.754 69.754 68.312 1.442 RESID 65 (T): H 8.377 8.377 8.474 -0.097 RESID 66 (L): N 130.029 130.029 127.401 2.628 RESID 66 (L): HA 4.351 4.351 4.318 0.033 RESID 66 (L): C 174.738 174.738 176.175 -1.437 RESID 66 (L): CA 53.558 53.558 54.572 -1.014 RESID 66 (L): CB 41.206 41.206 42.048 -0.842 RESID 66 (L): H 9.232 9.232 8.636 0.596 RESID 67 (S): N 117.107 117.107 115.032 2.075 RESID 67 (S): HA 4.936 4.936 5.016 -0.080 RESID 67 (S): C 172.509 172.509 173.945 -1.436 RESID 67 (S): CA 57.340 57.340 56.607 0.733 RESID 67 (S): CB 66.115 66.115 65.617 0.498 RESID 67 (S): H 8.174 8.174 8.302 -0.128 RESID 68 (D): N 116.924 116.924 119.048 -2.124 RESID 68 (D): HA 4.354 4.354 4.230 0.124 RESID 68 (D): C 175.654 175.654 174.858 0.796 RESID 68 (D): CA 55.602 55.602 55.505 0.097 RESID 68 (D): CB 39.714 39.714 39.908 -0.195 RESID 68 (D): H 9.003 9.003 8.316 0.687 RESID 69 (L): N 116.713 116.713 115.657 1.056 RESID 69 (L): HA 4.336 4.336 4.293 0.043 RESID 69 (L): C 175.793 175.793 176.834 -1.041 RESID 69 (L): CA 53.547 53.547 54.829 -1.282 RESID 69 (L): CB 41.034 41.034 42.511 -1.477 RESID 69 (L): H 8.605 8.605 7.543 1.062 RESID 70 (Q): N 118.301 118.301 118.876 -0.575 RESID 70 (Q): HA 4.766 4.766 4.766 -0.000 RESID 70 (Q): C 174.178 174.178 173.947 0.231 RESID 70 (Q): CA 52.948 52.948 52.357 0.591 RESID 70 (Q): CB 30.626 30.626 31.809 -1.183 RESID 70 (Q): H 8.288 8.288 8.638 -0.350 RESID 71 (P): HA 5.252 5.252 4.208 1.044 RESID 71 (P): C 177.837 177.837 177.323 0.514 RESID 71 (P): CA 63.098 63.098 63.705 -0.607 RESID 71 (P): CB 33.393 33.393 31.478 1.915 RESID 72 (G): N 111.077 111.077 111.448 -0.371 RESID 72 (G): C 174.621 174.621 173.421 1.200 RESID 72 (G): CA 47.226 47.226 45.132 2.094 RESID 72 (G): H 7.348 7.348 8.466 -1.118 RESID 73 (V): N 120.434 120.434 118.642 1.792 RESID 73 (V): HA 4.112 4.112 4.355 -0.243 RESID 73 (V): C 173.963 173.963 174.434 -0.471 RESID 73 (V): CA 61.694 61.694 60.568 1.126 RESID 73 (V): CB 35.423 35.423 35.420 0.003 RESID 73 (V): H 7.670 7.670 8.065 -0.395 RESID 74 (Q): N 123.606 123.606 124.599 -0.993 RESID 74 (Q): HA 4.207 4.207 4.476 -0.269 RESID 74 (Q): C 174.283 174.283 174.527 -0.244 RESID 74 (Q): CA 56.505 56.505 55.493 1.012 RESID 74 (Q): CB 30.475 30.475 28.796 1.679 RESID 74 (Q): H 8.263 8.263 8.717 -0.454 RESID 75 (Y): N 127.153 127.153 127.816 -0.663 RESID 75 (Y): HA 4.740 4.740 4.848 -0.108 RESID 75 (Y): C 174.412 174.412 174.837 -0.425 RESID 75 (Y): CA 59.183 59.183 57.330 1.853 RESID 75 (Y): CB 40.881 40.881 40.123 0.758 RESID 75 (Y): H 8.916 8.916 9.018 -0.102 RESID 76 (N): N 120.363 120.363 124.484 -4.121 RESID 76 (N): HA 5.193 5.193 5.016 0.177 RESID 76 (N): C 174.903 174.903 174.515 0.388 RESID 76 (N): CA 52.839 52.839 53.616 -0.777 RESID 76 (N): CB 40.339 40.339 38.818 1.521 RESID 76 (N): H 9.014 9.014 8.893 0.121 RESID 77 (I): N 127.376 127.376 127.663 -0.287 RESID 77 (I): HA 4.648 4.648 4.406 0.242 RESID 77 (I): C 173.510 173.510 175.265 -1.755 RESID 77 (I): CA 61.356 61.356 61.272 0.084 RESID 77 (I): CB 40.911 40.911 38.101 2.810 RESID 77 (I): H 9.466 9.466 8.941 0.525 RESID 78 (T): N 124.282 124.282 126.802 -2.520 RESID 78 (T): HA 5.117 5.117 5.421 -0.304 RESID 78 (T): C 173.140 173.140 173.618 -0.478 RESID 78 (T): CA 61.961 61.961 60.853 1.108 RESID 78 (T): CB 70.244 70.244 69.829 0.415 RESID 78 (T): H 9.535 9.535 8.790 0.745 RESID 79 (I): N 125.033 125.033 126.749 -1.716 RESID 79 (I): HA 4.591 4.591 4.133 0.458 RESID 79 (I): C 173.827 173.827 174.874 -1.047 RESID 79 (I): CA 60.748 60.748 58.261 2.487 RESID 79 (I): CB 41.270 41.270 37.053 4.217 RESID 79 (I): H 8.974 8.974 8.380 0.594 RESID 80 (Y): N 122.647 122.647 126.883 -4.236 RESID 80 (Y): HA 4.519 4.519 4.592 -0.073 RESID 80 (Y): C 177.072 177.072 174.036 3.036 RESID 80 (Y): CA 56.401 56.401 55.687 0.714 RESID 80 (Y): CB 40.900 40.900 39.009 1.891 RESID 80 (Y): H 9.137 9.137 9.073 0.064 RESID 81 (A): N 124.412 124.412 128.062 -3.650 RESID 81 (A): HA 4.753 4.753 3.324 1.429 RESID 81 (A): C 175.811 175.811 175.162 0.649 RESID 81 (A): CA 51.657 51.657 50.726 0.931 RESID 81 (A): CB 21.316 21.316 19.274 2.042 RESID 81 (A): H 8.764 8.764 8.677 0.087 RESID 82 (V): N 120.278 120.278 123.485 -3.207 RESID 82 (V): HA 4.613 4.613 4.414 0.199 RESID 82 (V): C 174.662 174.662 174.083 0.579 RESID 82 (V): CA 61.179 61.179 60.021 1.158 RESID 82 (V): CB 34.671 34.671 34.811 -0.140 RESID 82 (V): H 8.276 8.276 8.494 -0.218 RESID 83 (E): N 127.125 127.125 126.998 0.127 RESID 83 (E): HA 4.537 4.537 4.700 -0.163 RESID 83 (E): C 175.133 175.133 175.596 -0.463 RESID 83 (E): CA 56.000 56.000 54.377 1.623 RESID 83 (E): CB 31.716 31.716 31.271 0.445 RESID 83 (E): H 8.849 8.849 8.728 0.121 RESID 84 (E): N 125.009 125.009 120.330 4.679 RESID 84 (E): HA 3.682 3.682 3.942 -0.260 RESID 84 (E): C 174.988 174.988 177.081 -2.093 RESID 84 (E): CA 59.362 59.362 59.948 -0.586 RESID 84 (E): CB 27.722 27.722 29.817 -2.095 RESID 84 (E): H 8.952 8.952 8.872 0.080 RESID 85 (N): N 119.010 119.010 113.601 5.409 RESID 85 (N): HA 4.706 4.706 4.656 0.050 RESID 85 (N): C 174.499 174.499 173.904 0.595 RESID 85 (N): CA 53.953 53.953 53.825 0.128 RESID 85 (N): CB 39.030 39.030 39.264 -0.235 RESID 85 (N): H 8.412 8.412 8.339 0.073 RESID 86 (Q): N 119.080 119.080 116.852 2.228 RESID 86 (Q): HA 4.604 4.604 4.637 -0.033 RESID 86 (Q): C 174.270 174.270 173.741 0.529 RESID 86 (Q): CA 55.292 55.292 53.975 1.317 RESID 86 (Q): CB 32.011 32.011 31.188 0.823 RESID 86 (Q): H 8.086 8.086 7.771 0.315 RESID 87 (E): N 120.589 120.589 118.800 1.789 RESID 87 (E): HA 5.214 5.214 4.685 0.529 RESID 87 (E): C 176.092 176.092 175.764 0.328 RESID 87 (E): CA 54.722 54.722 55.234 -0.512 RESID 87 (E): CB 33.715 33.715 32.051 1.664 RESID 87 (E): H 8.498 8.498 8.619 -0.121 RESID 88 (S): N 116.013 116.013 121.062 -5.049 RESID 88 (S): HA 4.547 4.547 4.451 0.096 RESID 88 (S): C 175.202 175.202 174.927 0.275 RESID 88 (S): CA 58.211 58.211 59.485 -1.274 RESID 88 (S): CB 66.959 66.959 64.105 2.854 RESID 88 (S): H 8.954 8.954 8.919 0.035 RESID 89 (T): N 114.798 114.798 114.522 0.276 RESID 89 (T): HA 4.520 4.520 4.367 0.153 RESID 89 (T): C 173.754 173.754 173.179 0.575 RESID 89 (T): CA 61.673 61.673 61.274 0.399 RESID 89 (T): CB 69.286 69.286 68.373 0.913 RESID 89 (T): H 8.559 8.559 8.293 0.266 RESID 90 (P): HA 4.155 4.155 4.522 -0.367 RESID 90 (P): C 177.970 177.970 176.183 1.787 RESID 90 (P): CA 62.725 62.725 61.665 1.060 RESID 90 (P): CB 32.403 32.403 32.839 -0.436 RESID 91 (V): N 120.679 120.679 124.125 -3.446 RESID 91 (V): HA 4.277 4.277 4.012 0.265 RESID 91 (V): C 173.958 173.958 174.889 -0.931 RESID 91 (V): CA 61.598 61.598 62.494 -0.896 RESID 91 (V): CB 33.947 33.947 32.775 1.172 RESID 91 (V): H 8.189 8.189 8.512 -0.323 RESID 92 (V): N 125.593 125.593 127.628 -2.035 RESID 92 (V): HA 5.007 5.007 4.648 0.359 RESID 92 (V): C 176.045 176.045 175.252 0.793 RESID 92 (V): CA 61.361 61.361 60.815 0.546 RESID 92 (V): CB 34.134 34.134 31.958 2.176 RESID 92 (V): H 8.300 8.300 8.448 -0.148 RESID 93 (I): N 127.733 127.733 124.458 3.275 RESID 93 (I): HA 4.416 4.416 4.645 -0.229 RESID 93 (I): C 174.071 174.071 174.661 -0.590 RESID 93 (I): CA 59.838 59.838 59.745 0.093 RESID 93 (I): CB 42.232 42.232 39.416 2.817 RESID 93 (I): H 9.471 9.471 9.047 0.424 RESID 94 (Q): N 123.610 123.610 127.164 -3.554 RESID 94 (Q): HA 5.541 5.541 5.045 0.496 RESID 94 (Q): C 175.328 175.328 175.212 0.116 RESID 94 (Q): CA 54.582 54.582 53.887 0.695 RESID 94 (Q): CB 32.029 32.029 29.032 2.997 RESID 94 (Q): H 8.522 8.522 8.675 -0.153 RESID 95 (Q): N 123.044 123.044 124.456 -1.412 RESID 95 (Q): HA 4.510 4.510 4.649 -0.139 RESID 95 (Q): C 173.530 173.530 174.556 -1.026 RESID 95 (Q): CA 54.922 54.922 54.109 0.813 RESID 95 (Q): CB 32.523 32.523 32.294 0.229 RESID 95 (Q): H 8.893 8.893 8.866 0.027 RESID 96 (E): N 128.881 128.881 126.448 2.433 RESID 96 (E): HA 5.743 5.743 4.981 0.762 RESID 96 (E): C 178.926 178.926 176.796 2.130 RESID 96 (E): CA 54.819 54.819 55.028 -0.209 RESID 96 (E): CB 31.525 31.525 30.938 0.587 RESID 96 (E): H 8.913 8.913 8.816 0.097 RESID 97 (T): N 116.022 116.022 120.551 -4.529 RESID 97 (T): HA 4.344 4.344 4.360 -0.016 RESID 97 (T): C 176.660 176.660 175.896 0.764 RESID 97 (T): CA 61.453 61.453 62.560 -1.107 RESID 97 (T): CB 69.742 69.742 69.318 0.424 RESID 97 (T): H 8.740 8.740 8.732 0.008 RESID 98 (T): N 110.068 110.068 120.321 -10.253 RESID 98 (T): HA 4.270 4.270 4.215 0.055 RESID 98 (T): C 173.859 173.859 175.349 -1.490 RESID 98 (T): CA 62.659 62.659 63.976 -1.317 RESID 98 (T): CB 69.654 69.654 69.041 0.613 RESID 98 (T): H 7.287 7.287 8.625 -1.338 RESID 99 (G): N 103.540 103.540 109.047 -5.507 RESID 99 (G): C 174.225 174.225 172.921 1.304 RESID 99 (G): CA 44.955 44.955 44.677 0.278 RESID 99 (G): H 8.033 8.033 8.047 -0.014 RESID 100 (T): N 114.887 114.887 117.428 -2.541 RESID 100 (T): HA 4.623 4.623 4.680 -0.057 RESID 100 (T): C 172.336 172.336 173.340 -1.004 RESID 100 (T): CA 59.775 59.775 59.245 0.530 RESID 100 (T): CB 70.644 70.644 69.912 0.732 RESID 100 (T): H 8.055 8.055 8.209 -0.154 RESID 101 (P): HA 4.499 4.499 4.253 0.246 RESID 101 (P): C 177.344 177.344 176.707 0.637 RESID 101 (P): CA 63.108 63.108 63.973 -0.865 RESID 101 (P): CB 32.286 32.286 31.966 0.320 RESID 102 (R): N 122.476 122.476 120.374 2.102 RESID 102 (R): HA 4.314 4.314 4.446 -0.132 RESID 102 (R): C 176.790 176.790 176.423 0.367 RESID 102 (R): CA 56.404 56.404 56.026 0.378 RESID 102 (R): CB 31.265 31.265 30.768 0.497 RESID 102 (R): H 8.771 8.771 7.894 0.877 RESID 103 (S): HA 4.523 4.523 4.471 0.052 RESID 103 (S): CA 58.311 58.311 58.043 0.268 RESID 103 (S): CB 64.168 64.168 63.715 0.453 RESID 104 (D): N 122.461 122.461 120.286 2.175 RESID 104 (D): HA 4.648 4.648 4.730 -0.082 RESID 104 (D): CA 54.566 54.566 53.558 1.008 RESID 104 (D): CB 41.383 41.383 42.144 -0.761 RESID 104 (D): H 8.418 8.418 7.929 0.489 RESID 105 (G): N 109.250 109.250 107.991 1.259 RESID 105 (G): C 173.987 173.987 173.826 0.161 RESID 105 (G): CA 45.773 45.773 45.228 0.545 RESID 105 (G): H 8.390 8.390 8.714 -0.324 N HA C CA CB H RESID 7 (T): ----- 0.135 ----- -1.407 1.046 ----- RESID 8 (T): -5.978 0.087 -0.209 -1.391 0.704 -0.153 RESID 9 (A): -2.832 -0.411 -0.802 1.048 -0.059 -0.072 RESID 10 (P): ----- -0.250 -0.241 0.257 -0.934 ----- RESID 11 (D): -1.099 -0.264 -0.730 0.930 -3.124 0.824 RESID 12 (A): -2.435 -0.171 0.170 0.164 -0.749 -0.245 RESID 13 (P): ----- -0.494 ----- -0.342 0.443 ----- RESID 14 (P): ----- 0.158 -0.517 0.216 0.277 ----- RESID 15 (D): -3.453 0.107 -1.857 -0.267 1.058 -0.035 RESID 16 (P): ----- 0.777 0.822 0.451 -1.292 ----- RESID 17 (T): -1.273 0.039 -1.632 -0.761 2.812 0.846 RESID 18 (V): -4.432 0.169 -0.476 -0.148 -0.171 -0.115 RESID 19 (D): 1.016 0.103 -0.340 -0.416 2.211 0.076 RESID 20 (Q): -2.634 -0.211 -0.422 1.349 -0.378 -0.185 RESID 21 (V): -1.133 0.376 -0.792 -0.101 0.843 -0.245 RESID 22 (D): 2.127 -0.313 0.022 1.348 -3.125 -0.199 RESID 23 (D): -2.002 0.263 -0.169 -0.685 0.114 -0.802 RESID 24 (T): -10.670 0.024 1.228 -0.914 3.279 -0.604 RESID 25 (S): -0.267 0.094 -0.347 -0.902 1.004 0.252 RESID 26 (I): -5.413 -0.577 0.196 0.470 2.194 -0.617 RESID 27 (V): 0.551 -0.182 1.094 1.022 -0.091 -0.255 RESID 28 (V): 3.397 -0.060 -0.255 1.501 -0.349 -0.251 RESID 29 (R): -1.834 -0.148 -1.026 0.382 1.356 0.641 RESID 30 (W): -7.512 -0.241 -0.996 2.877 -0.295 -0.486 RESID 31 (S): ----- 0.134 -1.705 0.224 1.909 ----- RESID 32 (R): -2.418 0.171 1.063 0.142 2.450 0.642 RESID 33 (P): ----- -0.180 -0.766 0.798 -0.025 ----- RESID 34 (Q): 4.666 -0.254 0.909 1.527 0.736 1.641 RESID 35 (A): -0.265 -0.008 -0.558 0.730 0.350 1.090 RESID 36 (P): ----- 0.074 -0.128 -0.207 -1.145 ----- RESID 37 (I): -3.447 -0.250 0.626 2.265 0.992 0.065 RESID 38 (T): -3.075 -0.105 0.014 0.004 -0.354 0.824 RESID 39 (G): -0.483 ----- -2.356 -0.326 ----- -0.321 RESID 40 (Y): -4.663 -0.326 -0.346 0.528 0.405 -0.261 RESID 41 (R): 3.357 0.046 -1.409 1.853 2.215 0.189 RESID 42 (I): 4.659 0.167 -0.420 -2.046 -0.357 0.419 RESID 43 (V): -1.895 0.421 0.277 -0.259 1.853 0.386 RESID 44 (Y): -3.636 0.219 -0.476 1.261 3.615 0.468 RESID 45 (S): -2.055 0.325 -0.523 0.930 0.434 -0.056 RESID 46 (P): ----- -0.370 0.524 0.604 0.333 ----- RESID 47 (S): -1.364 -0.057 -0.198 0.004 0.387 -0.059 RESID 48 (V): 1.823 -0.188 0.291 0.812 0.055 -0.103 RESID 49 (E): 0.114 -0.208 1.453 0.256 -0.777 0.449 RESID 50 (G): -1.771 ----- 0.174 0.794 ----- 0.179 RESID 51 (S): -4.183 -0.106 ----- -0.338 0.868 -0.093 RESID 52 (S): ----- -0.794 0.024 1.639 -0.496 ----- RESID 53 (T): 3.342 -0.111 -0.515 1.019 -1.648 -0.120 RESID 54 (E): 0.447 0.057 -0.387 0.172 2.084 0.013 RESID 55 (L): -1.130 0.154 -0.243 0.141 1.043 1.031 RESID 56 (N): -0.398 0.073 -0.228 1.020 1.370 0.145 RESID 57 (L): -2.976 0.095 -0.104 0.586 0.496 0.390 RESID 58 (P): ----- 0.533 -1.455 -0.140 1.733 ----- RESID 59 (E): -2.753 -0.111 -1.326 -0.747 -0.059 0.016 RESID 60 (T): -5.439 -0.259 1.924 1.222 1.368 -0.695 RESID 61 (A): 2.496 0.096 0.865 1.811 0.984 -0.435 RESID 62 (N): ----- 0.039 -0.853 0.016 -0.552 ----- RESID 63 (S): -3.803 -0.211 -0.018 -0.620 -0.488 0.018 RESID 64 (V): -4.495 0.019 -3.040 1.525 -0.124 -0.018 RESID 65 (T): -1.573 0.147 -0.431 -0.001 1.442 -0.097 RESID 66 (L): 2.628 0.033 -1.437 -1.014 -0.842 0.596 RESID 67 (S): 2.075 -0.080 -1.436 0.733 0.498 -0.128 RESID 68 (D): -2.124 0.124 0.796 0.097 -0.195 0.687 RESID 69 (L): 1.056 0.043 -1.041 -1.282 -1.477 1.062 RESID 70 (Q): -0.575 -0.000 0.231 0.591 -1.183 -0.350 RESID 71 (P): ----- 1.044 0.514 -0.607 1.915 ----- RESID 72 (G): -0.371 ----- 1.200 2.094 ----- -1.118 RESID 73 (V): 1.792 -0.243 -0.471 1.126 0.003 -0.395 RESID 74 (Q): -0.993 -0.269 -0.244 1.012 1.679 -0.454 RESID 75 (Y): -0.663 -0.108 -0.425 1.853 0.758 -0.102 RESID 76 (N): -4.121 0.177 0.388 -0.777 1.521 0.121 RESID 77 (I): -0.287 0.242 -1.755 0.084 2.810 0.525 RESID 78 (T): -2.520 -0.304 -0.478 1.108 0.415 0.745 RESID 79 (I): -1.716 0.458 -1.047 2.487 4.217 0.594 RESID 80 (Y): -4.236 -0.073 3.036 0.714 1.891 0.064 RESID 81 (A): -3.650 1.429 0.649 0.931 2.042 0.087 RESID 82 (V): -3.207 0.199 0.579 1.158 -0.140 -0.218 RESID 83 (E): 0.127 -0.163 -0.463 1.623 0.445 0.121 RESID 84 (E): 4.679 -0.260 -2.093 -0.586 -2.095 0.080 RESID 85 (N): 5.409 0.050 0.595 0.128 -0.235 0.073 RESID 86 (Q): 2.228 -0.033 0.529 1.317 0.823 0.315 RESID 87 (E): 1.789 0.529 0.328 -0.512 1.664 -0.121 RESID 88 (S): -5.049 0.096 0.275 -1.274 2.854 0.035 RESID 89 (T): 0.276 0.153 0.575 0.399 0.913 0.266 RESID 90 (P): ----- -0.367 1.787 1.060 -0.436 ----- RESID 91 (V): -3.446 0.265 -0.931 -0.896 1.172 -0.323 RESID 92 (V): -2.035 0.359 0.793 0.546 2.176 -0.148 RESID 93 (I): 3.275 -0.229 -0.590 0.093 2.817 0.424 RESID 94 (Q): -3.554 0.496 0.116 0.695 2.997 -0.153 RESID 95 (Q): -1.412 -0.139 -1.026 0.813 0.229 0.027 RESID 96 (E): 2.433 0.762 2.130 -0.209 0.587 0.097 RESID 97 (T): -4.529 -0.016 0.764 -1.107 0.424 0.008 RESID 98 (T): -10.253 0.055 -1.490 -1.317 0.613 -1.338 RESID 99 (G): -5.507 ----- 1.304 0.278 ----- -0.014 RESID 100 (T): -2.541 -0.057 -1.004 0.530 0.732 -0.154 RESID 101 (P): ----- 0.246 0.637 -0.865 0.320 ----- RESID 102 (R): 2.102 -0.132 0.367 0.378 0.497 0.877 RESID 103 (S): ----- 0.052 ----- 0.268 0.453 ----- RESID 104 (D): 2.175 -0.082 ----- 1.008 -0.761 0.489 RESID 105 (G): 1.259 ----- 0.161 0.545 ----- -0.324 DATA CS_STAT_INFO N RMS: 3.410 ppm Count: 83 Average Difference: 1.280 +/- 3.179 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 105 Average Difference: -0.024 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 1.009 ppm Count: 94 Average Difference: 0.157 +/- 1.002 ppm DATA CS_STAT_INFO CA RMS: 1.000 ppm Count: 100 Average Difference: -0.356 +/- 0.939 ppm DATA CS_STAT_INFO CB RMS: 1.487 ppm Count: 95 Average Difference: -0.637 +/- 1.351 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 83 Average Difference: -0.073 +/- 0.491 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.623 4.623 4.348 0.275 RESID 3 (H): CA 56.936 56.936 56.455 0.481 RESID 3 (H): CB 31.271 31.271 28.852 2.419 RESID 7 (T): HA 4.470 4.470 4.437 0.033 RESID 7 (T): CA 61.923 61.923 62.478 -0.555 RESID 7 (T): CB 70.142 70.142 68.602 1.540 RESID 8 (T): N 116.706 116.706 122.402 -5.696 RESID 8 (T): HA 4.371 4.371 4.369 0.002 RESID 8 (T): C 173.590 173.590 173.202 0.388 RESID 8 (T): CA 61.606 61.606 62.423 -0.817 RESID 8 (T): CB 70.303 70.303 69.604 0.699 RESID 8 (T): H 8.238 8.238 7.970 0.268 RESID 9 (A): N 127.030 127.030 130.571 -3.541 RESID 9 (A): HA 4.293 4.293 4.831 -0.538 RESID 9 (A): C 175.005 175.005 175.017 -0.012 RESID 9 (A): CA 50.813 50.813 49.007 1.806 RESID 9 (A): CB 18.430 18.430 19.733 -1.304 RESID 9 (A): H 8.220 8.220 8.228 -0.008 RESID 10 (P): HA 4.329 4.329 4.491 -0.162 RESID 10 (P): C 175.138 175.138 175.918 -0.780 RESID 10 (P): CA 62.797 62.797 62.630 0.167 RESID 10 (P): CB 31.837 31.837 32.362 -0.525 RESID 11 (D): N 116.244 116.244 120.496 -4.252 RESID 11 (D): HA 4.410 4.410 4.611 -0.201 RESID 11 (D): C 174.009 174.009 175.575 -1.566 RESID 11 (D): CA 53.383 53.383 53.048 0.335 RESID 11 (D): CB 39.829 39.829 42.353 -2.525 RESID 11 (D): H 9.038 9.038 8.297 0.741 RESID 12 (A): N 120.012 120.012 121.183 -1.171 RESID 12 (A): HA 4.467 4.467 4.612 -0.145 RESID 12 (A): C 175.669 175.669 175.471 0.198 RESID 12 (A): CA 50.240 50.240 49.629 0.611 RESID 12 (A): CB 17.910 17.910 18.657 -0.747 RESID 12 (A): H 7.944 7.944 8.261 -0.317 RESID 13 (P): HA 4.489 4.489 5.041 -0.552 RESID 13 (P): CA 61.325 61.325 61.584 -0.259 RESID 13 (P): CB 31.829 31.829 31.311 0.517 RESID 14 (P): HA 4.486 4.486 4.274 0.212 RESID 14 (P): C 175.966 175.966 176.571 -0.605 RESID 14 (P): CA 62.995 62.995 62.900 0.095 RESID 14 (P): CB 32.629 32.629 32.467 0.162 RESID 15 (D): N 117.405 117.405 120.840 -3.435 RESID 15 (D): HA 4.558 4.558 4.395 0.163 RESID 15 (D): C 173.011 173.011 175.083 -2.072 RESID 15 (D): CA 54.230 54.230 53.774 0.456 RESID 15 (D): CB 41.322 41.322 41.220 0.102 RESID 15 (D): H 8.470 8.470 8.533 -0.063 RESID 16 (P): HA 5.352 5.352 4.717 0.635 RESID 16 (P): C 177.534 177.534 176.552 0.982 RESID 16 (P): CA 63.604 63.604 63.083 0.521 RESID 16 (P): CB 31.484 31.484 32.818 -1.334 RESID 17 (T): N 117.955 117.955 120.081 -2.126 RESID 17 (T): HA 4.563 4.563 4.505 0.058 RESID 17 (T): C 172.578 172.578 174.034 -1.456 RESID 17 (T): CA 61.093 61.093 61.679 -0.586 RESID 17 (T): CB 72.478 72.478 69.989 2.489 RESID 17 (T): H 9.415 9.415 8.574 0.841 RESID 18 (V): N 124.494 124.494 128.795 -4.301 RESID 18 (V): HA 4.372 4.372 4.246 0.126 RESID 18 (V): C 175.392 175.392 176.120 -0.728 RESID 18 (V): CA 62.850 62.850 62.680 0.170 RESID 18 (V): CB 32.074 32.074 31.520 0.554 RESID 18 (V): H 8.645 8.645 8.742 -0.097 RESID 19 (D): N 129.904 129.904 128.448 1.456 RESID 19 (D): HA 4.723 4.723 4.611 0.112 RESID 19 (D): C 175.427 175.427 175.562 -0.135 RESID 19 (D): CA 54.903 54.903 55.576 -0.673 RESID 19 (D): CB 44.271 44.271 42.205 2.066 RESID 19 (D): H 8.805 8.805 8.598 0.207 RESID 20 (Q): N 115.835 115.835 118.522 -2.687 RESID 20 (Q): HA 4.450 4.450 4.610 -0.160 RESID 20 (Q): C 173.593 173.593 173.971 -0.378 RESID 20 (Q): CA 55.945 55.945 54.878 1.067 RESID 20 (Q): CB 31.989 31.989 32.914 -0.925 RESID 20 (Q): H 7.431 7.431 7.533 -0.102 RESID 21 (V): N 122.956 122.956 122.855 0.101 RESID 21 (V): HA 4.719 4.719 4.303 0.416 RESID 21 (V): C 173.753 173.753 174.423 -0.670 RESID 21 (V): CA 61.319 61.319 61.449 -0.130 RESID 21 (V): CB 35.003 35.003 32.889 2.114 RESID 21 (V): H 8.317 8.317 8.482 -0.166 RESID 22 (D): N 129.722 129.722 127.814 1.908 RESID 22 (D): HA 4.754 4.754 5.020 -0.266 RESID 22 (D): C 176.114 176.114 176.306 -0.192 RESID 22 (D): CA 53.639 53.639 52.469 1.169 RESID 22 (D): CB 41.377 41.377 43.940 -2.563 RESID 22 (D): H 8.778 8.778 8.708 0.070 RESID 23 (D): N 115.970 115.970 118.929 -2.959 RESID 23 (D): HA 4.634 4.634 4.487 0.147 RESID 23 (D): C 175.820 175.820 176.140 -0.320 RESID 23 (D): CA 56.327 56.327 57.207 -0.880 RESID 23 (D): CB 40.906 40.906 40.890 0.016 RESID 23 (D): H 8.049 8.049 8.663 -0.614 RESID 24 (T): N 97.756 97.756 107.009 -9.253 RESID 24 (T): HA 4.566 4.566 4.561 0.005 RESID 24 (T): C 174.274 174.274 172.970 1.304 RESID 24 (T): CA 59.595 59.595 59.851 -0.256 RESID 24 (T): CB 71.670 71.670 68.121 3.549 RESID 24 (T): H 7.392 7.392 8.022 -0.630 RESID 25 (S): N 116.249 116.249 115.089 1.160 RESID 25 (S): HA 5.440 5.440 5.249 0.191 RESID 25 (S): C 171.891 171.891 171.972 -0.081 RESID 25 (S): CA 57.670 57.670 58.002 -0.332 RESID 25 (S): CB 67.439 67.439 65.740 1.699 RESID 25 (S): H 7.693 7.693 7.351 0.342 RESID 26 (I): N 118.594 118.594 122.640 -4.046 RESID 26 (I): HA 4.414 4.414 4.847 -0.433 RESID 26 (I): C 174.020 174.020 173.790 0.230 RESID 26 (I): CA 61.134 61.134 60.491 0.643 RESID 26 (I): CB 45.088 45.088 42.830 2.258 RESID 26 (I): H 8.141 8.141 8.715 -0.574 RESID 27 (V): N 126.778 126.778 124.885 1.893 RESID 27 (V): HA 4.973 4.973 5.116 -0.143 RESID 27 (V): C 175.692 175.692 174.708 0.984 RESID 27 (V): CA 61.449 61.449 60.318 1.131 RESID 27 (V): CB 33.813 33.813 34.249 -0.436 RESID 27 (V): H 8.642 8.642 8.852 -0.210 RESID 28 (V): N 127.624 127.624 122.934 4.690 RESID 28 (V): HA 4.860 4.860 5.040 -0.180 RESID 28 (V): C 173.467 173.467 173.712 -0.245 RESID 28 (V): CA 60.454 60.454 59.002 1.452 RESID 28 (V): CB 34.952 34.952 35.916 -0.964 RESID 28 (V): H 8.656 8.656 8.986 -0.330 RESID 29 (R): N 123.905 123.905 124.772 -0.867 RESID 29 (R): HA 4.717 4.717 4.907 -0.190 RESID 29 (R): C 174.147 174.147 175.101 -0.954 RESID 29 (R): CA 54.866 54.866 54.666 0.200 RESID 29 (R): CB 34.191 34.191 33.246 0.945 RESID 29 (R): H 9.075 9.075 8.457 0.618 RESID 30 (W): N 116.284 116.284 124.182 -7.898 RESID 30 (W): HA 4.846 4.846 5.083 -0.237 RESID 30 (W): C 174.778 174.778 175.378 -0.600 RESID 30 (W): CA 57.535 57.535 54.596 2.939 RESID 30 (W): CB 30.298 30.298 31.088 -0.790 RESID 30 (W): H 7.512 7.512 8.015 -0.503 RESID 31 (S): HA 4.747 4.747 4.600 0.147 RESID 31 (S): C 172.773 172.773 174.585 -1.812 RESID 31 (S): CA 57.875 57.875 57.354 0.521 RESID 31 (S): CB 64.093 64.093 63.092 1.001 RESID 32 (R): N 122.062 122.062 126.710 -4.648 RESID 32 (R): HA 4.879 4.879 4.706 0.173 RESID 32 (R): C 175.788 175.788 175.022 0.766 RESID 32 (R): CA 55.285 55.285 56.025 -0.740 RESID 32 (R): CB 31.420 31.420 29.155 2.265 RESID 32 (R): H 8.337 8.337 7.925 0.412 RESID 33 (P): HA 4.476 4.476 4.575 -0.099 RESID 33 (P): C 175.739 175.739 176.231 -0.492 RESID 33 (P): CA 62.966 62.966 62.276 0.690 RESID 33 (P): CB 32.975 32.975 33.345 -0.370 RESID 34 (Q): N 122.510 122.510 119.919 2.591 RESID 34 (Q): HA 4.154 4.154 4.227 -0.073 RESID 34 (Q): C 177.396 177.396 175.902 1.494 RESID 34 (Q): CA 57.503 57.503 56.515 0.988 RESID 34 (Q): CB 29.646 29.646 29.156 0.490 RESID 34 (Q): H 10.310 10.310 8.637 1.673 RESID 35 (A): N 123.797 123.797 123.795 0.002 RESID 35 (A): HA 4.478 4.478 4.507 -0.029 RESID 35 (A): C 174.959 174.959 175.537 -0.578 RESID 35 (A): CA 50.867 50.867 50.035 0.832 RESID 35 (A): CB 19.170 19.170 18.820 0.350 RESID 35 (A): H 8.725 8.725 7.693 1.032 RESID 36 (P): HA 4.583 4.583 4.439 0.144 RESID 36 (P): C 175.555 175.555 175.880 -0.325 RESID 36 (P): CA 63.002 63.002 63.186 -0.184 RESID 36 (P): CB 29.975 29.975 31.383 -1.408 RESID 37 (I): N 114.656 114.656 118.727 -4.071 RESID 37 (I): HA 4.400 4.400 4.610 -0.210 RESID 37 (I): C 176.204 176.204 175.640 0.564 RESID 37 (I): CA 61.111 61.111 59.156 1.955 RESID 37 (I): CB 41.642 41.642 40.654 0.988 RESID 37 (I): H 7.946 7.946 7.941 0.005 RESID 38 (T): N 109.332 109.332 113.496 -4.164 RESID 38 (T): HA 4.576 4.576 4.631 -0.055 RESID 38 (T): C 175.325 175.325 175.453 -0.128 RESID 38 (T): CA 61.858 61.858 62.212 -0.354 RESID 38 (T): CB 69.971 69.971 70.508 -0.537 RESID 38 (T): H 9.767 9.767 8.953 0.814 RESID 39 (G): N 109.326 109.326 109.826 -0.500 RESID 39 (G): C 169.390 169.390 171.729 -2.339 RESID 39 (G): CA 45.640 45.640 46.086 -0.446 RESID 39 (G): H 7.641 7.641 7.979 -0.338 RESID 40 (Y): N 113.638 113.638 118.412 -4.774 RESID 40 (Y): HA 5.352 5.352 5.714 -0.362 RESID 40 (Y): C 174.719 174.719 174.982 -0.263 RESID 40 (Y): CA 56.989 56.989 56.601 0.388 RESID 40 (Y): CB 43.319 43.319 42.967 0.352 RESID 40 (Y): H 8.470 8.470 8.724 -0.254 RESID 41 (R): N 125.140 125.140 121.803 3.337 RESID 41 (R): HA 5.282 5.282 5.426 -0.144 RESID 41 (R): C 173.714 173.714 175.099 -1.385 RESID 41 (R): CA 55.769 55.769 53.643 2.126 RESID 41 (R): CB 34.701 34.701 32.791 1.909 RESID 41 (R): H 9.148 9.148 8.947 0.201 RESID 42 (I): N 126.999 126.999 122.041 4.958 RESID 42 (I): HA 5.342 5.342 5.095 0.247 RESID 42 (I): C 174.706 174.706 175.002 -0.296 RESID 42 (I): CA 58.783 58.783 60.841 -2.058 RESID 42 (I): CB 40.394 40.394 40.722 -0.328 RESID 42 (I): H 9.237 9.237 8.866 0.371 RESID 43 (V): N 126.775 126.775 128.742 -1.967 RESID 43 (V): HA 5.348 5.348 4.947 0.401 RESID 43 (V): C 175.795 175.795 175.722 0.073 RESID 43 (V): CA 60.604 60.604 60.668 -0.064 RESID 43 (V): CB 35.179 35.179 32.569 2.610 RESID 43 (V): H 9.369 9.369 9.045 0.324 RESID 44 (Y): N 122.788 122.788 125.432 -2.644 RESID 44 (Y): HA 6.244 6.244 5.865 0.379 RESID 44 (Y): C 174.353 174.353 174.354 -0.001 RESID 44 (Y): CA 55.410 55.410 54.266 1.144 RESID 44 (Y): CB 43.350 43.350 39.906 3.444 RESID 44 (Y): H 9.253 9.253 8.881 0.372 RESID 45 (S): N 114.339 114.339 117.347 -3.008 RESID 45 (S): HA 5.208 5.208 4.923 0.285 RESID 45 (S): C 171.693 171.693 172.120 -0.427 RESID 45 (S): CA 55.870 55.870 54.556 1.314 RESID 45 (S): CB 65.646 65.646 65.438 0.208 RESID 45 (S): H 8.797 8.797 9.049 -0.252 RESID 46 (P): HA 4.386 4.386 4.914 -0.528 RESID 46 (P): C 177.666 177.666 176.766 0.900 RESID 46 (P): CA 62.692 62.692 62.261 0.431 RESID 46 (P): CB 32.017 32.017 32.008 0.009 RESID 47 (S): N 118.732 118.732 117.252 1.480 RESID 47 (S): HA 4.069 4.069 4.222 -0.153 RESID 47 (S): C 175.055 175.055 174.948 0.107 RESID 47 (S): CA 60.992 60.992 60.677 0.315 RESID 47 (S): CB 63.541 63.541 63.514 0.027 RESID 47 (S): H 8.648 8.648 8.383 0.265 RESID 48 (V): N 117.213 117.213 118.983 -1.770 RESID 48 (V): HA 4.082 4.082 4.189 -0.107 RESID 48 (V): C 175.456 175.456 174.610 0.846 RESID 48 (V): CA 62.987 62.987 63.024 -0.037 RESID 48 (V): CB 32.869 32.869 32.865 0.003 RESID 48 (V): H 7.640 7.640 7.723 -0.083 RESID 49 (E): N 119.528 119.528 118.378 1.150 RESID 49 (E): HA 4.148 4.148 4.380 -0.232 RESID 49 (E): C 176.081 176.081 174.637 1.444 RESID 49 (E): CA 57.174 57.174 56.666 0.508 RESID 49 (E): CB 30.168 30.168 30.819 -0.651 RESID 49 (E): H 8.150 8.150 7.902 0.248 RESID 50 (G): N 108.013 108.013 109.774 -1.761 RESID 50 (G): C 173.617 173.617 172.976 0.641 RESID 50 (G): CA 45.410 45.410 44.632 0.778 RESID 50 (G): H 8.144 8.144 7.967 0.177 RESID 51 (S): N 115.893 115.893 119.081 -3.188 RESID 51 (S): HA 4.604 4.604 4.680 -0.076 RESID 51 (S): CA 58.145 58.145 57.788 0.356 RESID 51 (S): CB 64.429 64.429 63.327 1.102 RESID 51 (S): H 8.248 8.248 8.339 -0.091 RESID 52 (S): HA 4.795 4.795 5.618 -0.823 RESID 52 (S): C 173.840 173.840 173.790 0.050 RESID 52 (S): CA 58.319 58.319 56.699 1.620 RESID 52 (S): CB 65.231 65.231 66.139 -0.908 RESID 53 (T): N 121.052 121.052 117.055 3.997 RESID 53 (T): HA 4.294 4.294 4.398 -0.104 RESID 53 (T): C 171.241 171.241 171.745 -0.504 RESID 53 (T): CA 62.799 62.799 61.773 1.026 RESID 53 (T): CB 70.995 70.995 72.614 -1.619 RESID 53 (T): H 8.344 8.344 8.403 -0.059 RESID 54 (E): N 125.190 125.190 124.077 1.113 RESID 54 (E): HA 5.614 5.614 5.557 0.057 RESID 54 (E): C 175.175 175.175 175.555 -0.380 RESID 54 (E): CA 54.512 54.512 54.361 0.151 RESID 54 (E): CB 33.671 33.671 31.600 2.071 RESID 54 (E): H 8.458 8.458 8.416 0.042 RESID 55 (L): N 125.745 125.745 126.282 -0.537 RESID 55 (L): HA 4.855 4.855 4.666 0.189 RESID 55 (L): C 175.121 175.121 175.285 -0.164 RESID 55 (L): CA 54.006 54.006 53.962 0.043 RESID 55 (L): CB 45.736 45.736 44.582 1.154 RESID 55 (L): H 9.755 9.755 8.747 1.008 RESID 56 (N): N 120.517 120.517 120.367 0.150 RESID 56 (N): HA 5.564 5.564 5.583 -0.019 RESID 56 (N): C 174.180 174.180 174.110 0.070 RESID 56 (N): CA 53.275 53.275 52.232 1.043 RESID 56 (N): CB 41.451 41.451 40.027 1.424 RESID 56 (N): H 8.727 8.727 8.504 0.223 RESID 57 (L): N 123.534 123.534 126.399 -2.865 RESID 57 (L): HA 5.135 5.135 5.050 0.085 RESID 57 (L): C 174.960 174.960 175.057 -0.097 RESID 57 (L): CA 52.125 52.125 51.562 0.563 RESID 57 (L): CB 44.808 44.808 44.276 0.532 RESID 57 (L): H 9.075 9.075 8.776 0.299 RESID 58 (P): HA 5.055 5.055 4.570 0.485 RESID 58 (P): C 176.897 176.897 178.420 -1.523 RESID 58 (P): CA 62.590 62.590 62.581 0.008 RESID 58 (P): CB 33.867 33.867 32.164 1.703 RESID 59 (E): N 117.522 117.522 120.543 -3.021 RESID 59 (E): HA 3.981 3.981 4.123 -0.142 RESID 59 (E): C 175.246 175.246 176.793 -1.547 RESID 59 (E): CA 58.905 58.905 59.925 -1.020 RESID 59 (E): CB 28.924 28.924 28.942 -0.018 RESID 59 (E): H 8.905 8.905 8.906 -0.001 RESID 60 (T): N 106.153 106.153 112.092 -5.939 RESID 60 (T): HA 4.155 4.155 4.400 -0.245 RESID 60 (T): C 175.087 175.087 173.573 1.514 RESID 60 (T): CA 61.646 61.646 60.717 0.929 RESID 60 (T): CB 69.638 69.638 68.110 1.528 RESID 60 (T): H 7.056 7.056 7.815 -0.759 RESID 61 (A): N 125.590 125.590 124.175 1.415 RESID 61 (A): HA 4.350 4.350 4.376 -0.026 RESID 61 (A): C 176.988 176.988 175.874 1.114 RESID 61 (A): CA 53.470 53.470 51.815 1.655 RESID 61 (A): CB 21.224 21.224 19.854 1.370 RESID 61 (A): H 7.808 7.808 8.350 -0.542 RESID 62 (N): HA 3.663 3.663 3.647 0.016 RESID 62 (N): C 171.666 171.666 172.687 -1.021 RESID 62 (N): CA 52.178 52.178 52.256 -0.078 RESID 62 (N): CB 39.676 39.676 40.425 -0.749 RESID 63 (S): N 109.802 109.802 114.917 -5.115 RESID 63 (S): HA 4.341 4.341 4.691 -0.350 RESID 63 (S): C 172.378 172.378 172.626 -0.248 RESID 63 (S): CA 56.541 56.541 57.367 -0.826 RESID 63 (S): CB 65.498 65.498 65.814 -0.316 RESID 63 (S): H 6.764 6.764 6.775 -0.011 RESID 64 (V): N 117.873 117.873 122.759 -4.886 RESID 64 (V): HA 4.440 4.440 4.539 -0.099 RESID 64 (V): C 171.395 171.395 174.107 -2.712 RESID 64 (V): CA 60.744 60.744 59.502 1.242 RESID 64 (V): CB 35.091 35.091 34.804 0.287 RESID 64 (V): H 8.793 8.793 8.868 -0.075 RESID 65 (T): N 123.328 123.328 124.720 -1.392 RESID 65 (T): HA 4.703 4.703 4.506 0.197 RESID 65 (T): C 173.608 173.608 174.026 -0.418 RESID 65 (T): CA 62.094 62.094 61.994 0.100 RESID 65 (T): CB 69.754 69.754 68.763 0.992 RESID 65 (T): H 8.377 8.377 8.494 -0.117 RESID 66 (L): N 130.029 130.029 127.660 2.369 RESID 66 (L): HA 4.351 4.351 4.222 0.129 RESID 66 (L): C 174.738 174.738 175.987 -1.249 RESID 66 (L): CA 53.558 53.558 54.547 -0.989 RESID 66 (L): CB 41.206 41.206 42.102 -0.896 RESID 66 (L): H 9.232 9.232 8.551 0.681 RESID 67 (S): N 117.107 117.107 115.581 1.526 RESID 67 (S): HA 4.936 4.936 4.904 0.032 RESID 67 (S): C 172.509 172.509 173.918 -1.409 RESID 67 (S): CA 57.340 57.340 56.594 0.746 RESID 67 (S): CB 66.115 66.115 65.345 0.770 RESID 67 (S): H 8.174 8.174 8.262 -0.088 RESID 68 (D): N 116.924 116.924 120.638 -3.714 RESID 68 (D): HA 4.354 4.354 4.323 0.031 RESID 68 (D): C 175.654 175.654 175.227 0.427 RESID 68 (D): CA 55.602 55.602 55.300 0.302 RESID 68 (D): CB 39.714 39.714 40.099 -0.385 RESID 68 (D): H 9.003 9.003 8.275 0.728 RESID 69 (L): N 116.713 116.713 116.456 0.257 RESID 69 (L): HA 4.336 4.336 4.409 -0.073 RESID 69 (L): C 175.793 175.793 176.780 -0.987 RESID 69 (L): CA 53.547 53.547 55.158 -1.611 RESID 69 (L): CB 41.034 41.034 42.481 -1.447 RESID 69 (L): H 8.605 8.605 7.206 1.399 RESID 70 (Q): N 118.301 118.301 117.479 0.822 RESID 70 (Q): HA 4.766 4.766 4.827 -0.061 RESID 70 (Q): C 174.178 174.178 174.054 0.124 RESID 70 (Q): CA 52.948 52.948 52.737 0.211 RESID 70 (Q): CB 30.626 30.626 30.873 -0.247 RESID 70 (Q): H 8.288 8.288 8.679 -0.391 RESID 71 (P): HA 5.252 5.252 4.212 1.040 RESID 71 (P): C 177.837 177.837 177.528 0.309 RESID 71 (P): CA 63.098 63.098 63.829 -0.731 RESID 71 (P): CB 33.393 33.393 31.387 2.006 RESID 72 (G): N 111.077 111.077 111.677 -0.600 RESID 72 (G): C 174.621 174.621 173.325 1.296 RESID 72 (G): CA 47.226 47.226 45.299 1.927 RESID 72 (G): H 7.348 7.348 8.366 -1.018 RESID 73 (V): N 120.434 120.434 120.441 -0.007 RESID 73 (V): HA 4.112 4.112 4.324 -0.212 RESID 73 (V): C 173.963 173.963 174.953 -0.990 RESID 73 (V): CA 61.694 61.694 60.685 1.009 RESID 73 (V): CB 35.423 35.423 35.529 -0.106 RESID 73 (V): H 7.670 7.670 8.427 -0.757 RESID 74 (Q): N 123.606 123.606 125.957 -2.351 RESID 74 (Q): HA 4.207 4.207 4.460 -0.253 RESID 74 (Q): C 174.283 174.283 174.672 -0.389 RESID 74 (Q): CA 56.505 56.505 55.685 0.820 RESID 74 (Q): CB 30.475 30.475 29.011 1.464 RESID 74 (Q): H 8.263 8.263 8.749 -0.486 RESID 75 (Y): N 127.153 127.153 127.115 0.038 RESID 75 (Y): HA 4.740 4.740 4.822 -0.082 RESID 75 (Y): C 174.412 174.412 174.524 -0.112 RESID 75 (Y): CA 59.183 59.183 57.082 2.101 RESID 75 (Y): CB 40.881 40.881 40.684 0.197 RESID 75 (Y): H 8.916 8.916 9.029 -0.113 RESID 76 (N): N 120.363 120.363 124.047 -3.684 RESID 76 (N): HA 5.193 5.193 5.040 0.153 RESID 76 (N): C 174.903 174.903 174.508 0.395 RESID 76 (N): CA 52.839 52.839 53.645 -0.806 RESID 76 (N): CB 40.339 40.339 39.014 1.325 RESID 76 (N): H 9.014 9.014 8.984 0.030 RESID 77 (I): N 127.376 127.376 127.933 -0.557 RESID 77 (I): HA 4.648 4.648 4.361 0.287 RESID 77 (I): C 173.510 173.510 175.254 -1.744 RESID 77 (I): CA 61.356 61.356 61.320 0.036 RESID 77 (I): CB 40.911 40.911 38.299 2.612 RESID 77 (I): H 9.466 9.466 9.117 0.349 RESID 78 (T): N 124.282 124.282 126.252 -1.970 RESID 78 (T): HA 5.117 5.117 5.500 -0.383 RESID 78 (T): C 173.140 173.140 173.670 -0.530 RESID 78 (T): CA 61.961 61.961 60.913 1.048 RESID 78 (T): CB 70.244 70.244 69.581 0.663 RESID 78 (T): H 9.535 9.535 8.760 0.775 RESID 79 (I): N 125.033 125.033 126.458 -1.425 RESID 79 (I): HA 4.591 4.591 4.168 0.423 RESID 79 (I): C 173.827 173.827 174.728 -0.901 RESID 79 (I): CA 60.748 60.748 58.353 2.394 RESID 79 (I): CB 41.270 41.270 37.962 3.308 RESID 79 (I): H 8.974 8.974 8.366 0.608 RESID 80 (Y): N 122.647 122.647 124.575 -1.928 RESID 80 (Y): HA 4.519 4.519 4.624 -0.105 RESID 80 (Y): C 177.072 177.072 173.885 3.187 RESID 80 (Y): CA 56.401 56.401 55.607 0.794 RESID 80 (Y): CB 40.900 40.900 40.207 0.693 RESID 80 (Y): H 9.137 9.137 8.941 0.196 RESID 81 (A): N 124.412 124.412 128.751 -4.339 RESID 81 (A): HA 4.753 4.753 3.273 1.480 RESID 81 (A): C 175.811 175.811 175.351 0.460 RESID 81 (A): CA 51.657 51.657 50.755 0.902 RESID 81 (A): CB 21.316 21.316 18.664 2.652 RESID 81 (A): H 8.764 8.764 8.627 0.137 RESID 82 (V): N 120.278 120.278 123.920 -3.642 RESID 82 (V): HA 4.613 4.613 4.359 0.254 RESID 82 (V): C 174.662 174.662 174.358 0.304 RESID 82 (V): CA 61.179 61.179 60.345 0.834 RESID 82 (V): CB 34.671 34.671 34.216 0.455 RESID 82 (V): H 8.276 8.276 8.462 -0.186 RESID 83 (E): N 127.125 127.125 127.294 -0.169 RESID 83 (E): HA 4.537 4.537 4.624 -0.087 RESID 83 (E): C 175.133 175.133 175.822 -0.689 RESID 83 (E): CA 56.000 56.000 54.097 1.903 RESID 83 (E): CB 31.716 31.716 32.459 -0.743 RESID 83 (E): H 8.849 8.849 8.636 0.213 RESID 84 (E): N 125.009 125.009 121.355 3.654 RESID 84 (E): HA 3.682 3.682 4.080 -0.398 RESID 84 (E): C 174.988 174.988 177.796 -2.808 RESID 84 (E): CA 59.362 59.362 58.907 0.455 RESID 84 (E): CB 27.722 27.722 29.862 -2.140 RESID 84 (E): H 8.952 8.952 8.926 0.026 RESID 85 (N): N 119.010 119.010 113.995 5.015 RESID 85 (N): HA 4.706 4.706 4.889 -0.183 RESID 85 (N): C 174.499 174.499 174.406 0.093 RESID 85 (N): CA 53.953 53.953 53.228 0.725 RESID 85 (N): CB 39.030 39.030 40.591 -1.561 RESID 85 (N): H 8.412 8.412 8.653 -0.241 RESID 86 (Q): N 119.080 119.080 119.025 0.055 RESID 86 (Q): HA 4.604 4.604 4.668 -0.064 RESID 86 (Q): C 174.270 174.270 173.781 0.489 RESID 86 (Q): CA 55.292 55.292 54.474 0.818 RESID 86 (Q): CB 32.011 32.011 32.825 -0.814 RESID 86 (Q): H 8.086 8.086 7.540 0.546 RESID 87 (E): N 120.589 120.589 119.853 0.736 RESID 87 (E): HA 5.214 5.214 4.709 0.505 RESID 87 (E): C 176.092 176.092 175.850 0.242 RESID 87 (E): CA 54.722 54.722 55.381 -0.659 RESID 87 (E): CB 33.715 33.715 32.846 0.869 RESID 87 (E): H 8.498 8.498 8.608 -0.110 RESID 88 (S): N 116.013 116.013 121.515 -5.502 RESID 88 (S): HA 4.547 4.547 4.674 -0.127 RESID 88 (S): C 175.202 175.202 175.379 -0.177 RESID 88 (S): CA 58.211 58.211 58.982 -0.771 RESID 88 (S): CB 66.959 66.959 64.120 2.839 RESID 88 (S): H 8.954 8.954 8.718 0.236 RESID 89 (T): N 114.798 114.798 115.177 -0.379 RESID 89 (T): HA 4.520 4.520 4.326 0.194 RESID 89 (T): C 173.754 173.754 173.109 0.645 RESID 89 (T): CA 61.673 61.673 61.307 0.366 RESID 89 (T): CB 69.286 69.286 68.493 0.793 RESID 89 (T): H 8.559 8.559 8.361 0.198 RESID 90 (P): HA 4.155 4.155 4.464 -0.309 RESID 90 (P): C 177.970 177.970 176.324 1.646 RESID 90 (P): CA 62.725 62.725 61.828 0.897 RESID 90 (P): CB 32.403 32.403 32.949 -0.546 RESID 91 (V): N 120.679 120.679 124.214 -3.535 RESID 91 (V): HA 4.277 4.277 3.959 0.318 RESID 91 (V): C 173.958 173.958 174.604 -0.646 RESID 91 (V): CA 61.598 61.598 62.487 -0.889 RESID 91 (V): CB 33.947 33.947 32.734 1.213 RESID 91 (V): H 8.189 8.189 8.453 -0.264 RESID 92 (V): N 125.593 125.593 127.603 -2.010 RESID 92 (V): HA 5.007 5.007 4.741 0.266 RESID 92 (V): C 176.045 176.045 175.606 0.439 RESID 92 (V): CA 61.361 61.361 60.535 0.826 RESID 92 (V): CB 34.134 34.134 31.699 2.435 RESID 92 (V): H 8.300 8.300 8.464 -0.164 RESID 93 (I): N 127.733 127.733 124.400 3.333 RESID 93 (I): HA 4.416 4.416 4.700 -0.284 RESID 93 (I): C 174.071 174.071 174.466 -0.395 RESID 93 (I): CA 59.838 59.838 59.935 -0.097 RESID 93 (I): CB 42.232 42.232 39.482 2.750 RESID 93 (I): H 9.471 9.471 9.015 0.456 RESID 94 (Q): N 123.610 123.610 127.025 -3.415 RESID 94 (Q): HA 5.541 5.541 5.165 0.376 RESID 94 (Q): C 175.328 175.328 175.162 0.166 RESID 94 (Q): CA 54.582 54.582 54.493 0.089 RESID 94 (Q): CB 32.029 32.029 30.263 1.766 RESID 94 (Q): H 8.522 8.522 8.647 -0.125 RESID 95 (Q): N 123.044 123.044 124.382 -1.338 RESID 95 (Q): HA 4.510 4.510 4.704 -0.194 RESID 95 (Q): C 173.530 173.530 174.579 -1.049 RESID 95 (Q): CA 54.922 54.922 54.664 0.258 RESID 95 (Q): CB 32.523 32.523 33.026 -0.503 RESID 95 (Q): H 8.893 8.893 9.101 -0.208 RESID 96 (E): N 128.881 128.881 124.743 4.138 RESID 96 (E): HA 5.743 5.743 4.795 0.948 RESID 96 (E): C 178.926 178.926 176.703 2.223 RESID 96 (E): CA 54.819 54.819 55.836 -1.017 RESID 96 (E): CB 31.525 31.525 30.226 1.300 RESID 96 (E): H 8.913 8.913 8.679 0.234 RESID 97 (T): N 116.022 116.022 117.813 -1.791 RESID 97 (T): HA 4.344 4.344 4.285 0.059 RESID 97 (T): C 176.660 176.660 175.338 1.322 RESID 97 (T): CA 61.453 61.453 62.749 -1.296 RESID 97 (T): CB 69.742 69.742 69.598 0.144 RESID 97 (T): H 8.740 8.740 8.822 -0.082 RESID 98 (T): N 110.068 110.068 119.919 -9.851 RESID 98 (T): HA 4.270 4.270 4.143 0.127 RESID 98 (T): C 173.859 173.859 174.875 -1.016 RESID 98 (T): CA 62.659 62.659 64.143 -1.484 RESID 98 (T): CB 69.654 69.654 69.004 0.650 RESID 98 (T): H 7.287 7.287 8.460 -1.173 RESID 99 (G): N 103.540 103.540 108.761 -5.221 RESID 99 (G): C 174.225 174.225 172.507 1.718 RESID 99 (G): CA 44.955 44.955 44.778 0.177 RESID 99 (G): H 8.033 8.033 8.042 -0.009 RESID 100 (T): N 114.887 114.887 116.414 -1.527 RESID 100 (T): HA 4.623 4.623 4.629 -0.006 RESID 100 (T): C 172.336 172.336 172.855 -0.519 RESID 100 (T): CA 59.775 59.775 59.897 -0.122 RESID 100 (T): CB 70.644 70.644 70.426 0.218 RESID 100 (T): H 8.055 8.055 8.079 -0.024 RESID 101 (P): HA 4.499 4.499 4.469 0.030 RESID 101 (P): C 177.344 177.344 175.442 1.902 RESID 101 (P): CA 63.108 63.108 63.050 0.058 RESID 101 (P): CB 32.286 32.286 30.027 2.259 RESID 102 (R): N 122.476 122.476 122.440 0.036 RESID 102 (R): HA 4.314 4.314 4.353 -0.039 RESID 102 (R): C 176.790 176.790 175.839 0.951 RESID 102 (R): CA 56.404 56.404 56.453 -0.049 RESID 102 (R): CB 31.265 31.265 30.991 0.274 RESID 102 (R): H 8.771 8.771 8.197 0.574 RESID 103 (S): HA 4.523 4.523 4.295 0.228 RESID 103 (S): CA 58.311 58.311 59.029 -0.718 RESID 103 (S): CB 64.168 64.168 61.737 2.431 RESID 104 (D): N 122.461 122.461 119.785 2.676 RESID 104 (D): HA 4.648 4.648 4.546 0.102 RESID 104 (D): CA 54.566 54.566 53.838 0.728 RESID 104 (D): CB 41.383 41.383 41.776 -0.393 RESID 104 (D): H 8.418 8.418 8.207 0.211 RESID 105 (G): N 109.250 109.250 108.696 0.554 RESID 105 (G): C 173.987 173.987 174.450 -0.463 RESID 105 (G): CA 45.773 45.773 45.191 0.581 RESID 105 (G): H 8.390 8.390 8.786 -0.396 N HA C CA CB H RESID 7 (T): ----- 0.033 ----- -0.555 1.540 ----- RESID 8 (T): -5.696 0.002 0.388 -0.817 0.699 0.268 RESID 9 (A): -3.541 -0.538 -0.012 1.806 -1.304 -0.008 RESID 10 (P): ----- -0.162 -0.780 0.167 -0.525 ----- RESID 11 (D): -4.252 -0.201 -1.566 0.335 -2.525 0.741 RESID 12 (A): -1.171 -0.145 0.198 0.611 -0.747 -0.317 RESID 13 (P): ----- -0.552 ----- -0.259 0.517 ----- RESID 14 (P): ----- 0.212 -0.605 0.095 0.162 ----- RESID 15 (D): -3.435 0.163 -2.072 0.456 0.102 -0.063 RESID 16 (P): ----- 0.635 0.982 0.521 -1.334 ----- RESID 17 (T): -2.126 0.058 -1.456 -0.586 2.489 0.841 RESID 18 (V): -4.301 0.126 -0.728 0.170 0.554 -0.097 RESID 19 (D): 1.456 0.112 -0.135 -0.673 2.066 0.207 RESID 20 (Q): -2.687 -0.160 -0.378 1.067 -0.925 -0.102 RESID 21 (V): 0.101 0.416 -0.670 -0.130 2.114 -0.166 RESID 22 (D): 1.908 -0.266 -0.192 1.169 -2.563 0.070 RESID 23 (D): -2.959 0.147 -0.320 -0.880 0.016 -0.614 RESID 24 (T): -9.253 0.005 1.304 -0.256 3.549 -0.630 RESID 25 (S): 1.160 0.191 -0.081 -0.332 1.699 0.342 RESID 26 (I): -4.046 -0.433 0.230 0.643 2.258 -0.574 RESID 27 (V): 1.893 -0.143 0.984 1.131 -0.436 -0.210 RESID 28 (V): 4.690 -0.180 -0.245 1.452 -0.964 -0.330 RESID 29 (R): -0.867 -0.190 -0.954 0.200 0.945 0.618 RESID 30 (W): -7.898 -0.237 -0.600 2.939 -0.790 -0.503 RESID 31 (S): ----- 0.147 -1.812 0.521 1.001 ----- RESID 32 (R): -4.648 0.173 0.766 -0.740 2.265 0.412 RESID 33 (P): ----- -0.099 -0.492 0.690 -0.370 ----- RESID 34 (Q): 2.591 -0.073 1.494 0.988 0.490 1.673 RESID 35 (A): 0.002 -0.029 -0.578 0.832 0.350 1.032 RESID 36 (P): ----- 0.144 -0.325 -0.184 -1.408 ----- RESID 37 (I): -4.071 -0.210 0.564 1.955 0.988 0.005 RESID 38 (T): -4.164 -0.055 -0.128 -0.354 -0.537 0.814 RESID 39 (G): -0.500 ----- -2.339 -0.446 ----- -0.338 RESID 40 (Y): -4.774 -0.362 -0.263 0.388 0.352 -0.254 RESID 41 (R): 3.337 -0.144 -1.385 2.126 1.909 0.201 RESID 42 (I): 4.958 0.247 -0.296 -2.058 -0.328 0.371 RESID 43 (V): -1.967 0.401 0.073 -0.064 2.610 0.324 RESID 44 (Y): -2.644 0.379 -0.001 1.144 3.444 0.372 RESID 45 (S): -3.008 0.285 -0.427 1.314 0.208 -0.252 RESID 46 (P): ----- -0.528 0.900 0.431 0.009 ----- RESID 47 (S): 1.480 -0.153 0.107 0.315 0.027 0.265 RESID 48 (V): -1.770 -0.107 0.846 -0.037 0.003 -0.083 RESID 49 (E): 1.150 -0.232 1.444 0.508 -0.651 0.248 RESID 50 (G): -1.761 ----- 0.641 0.778 ----- 0.177 RESID 51 (S): -3.188 -0.076 ----- 0.356 1.102 -0.091 RESID 52 (S): ----- -0.823 0.050 1.620 -0.908 ----- RESID 53 (T): 3.997 -0.104 -0.504 1.026 -1.619 -0.059 RESID 54 (E): 1.113 0.057 -0.380 0.151 2.071 0.042 RESID 55 (L): -0.537 0.189 -0.164 0.043 1.154 1.008 RESID 56 (N): 0.150 -0.019 0.070 1.043 1.424 0.223 RESID 57 (L): -2.865 0.085 -0.097 0.563 0.532 0.299 RESID 58 (P): ----- 0.485 -1.523 0.008 1.703 ----- RESID 59 (E): -3.021 -0.142 -1.547 -1.020 -0.018 -0.001 RESID 60 (T): -5.939 -0.245 1.514 0.929 1.528 -0.759 RESID 61 (A): 1.415 -0.026 1.114 1.655 1.370 -0.542 RESID 62 (N): ----- 0.016 -1.021 -0.078 -0.749 ----- RESID 63 (S): -5.115 -0.350 -0.248 -0.826 -0.316 -0.011 RESID 64 (V): -4.886 -0.099 -2.712 1.242 0.287 -0.075 RESID 65 (T): -1.392 0.197 -0.418 0.100 0.992 -0.117 RESID 66 (L): 2.369 0.129 -1.249 -0.989 -0.896 0.681 RESID 67 (S): 1.526 0.032 -1.409 0.746 0.770 -0.088 RESID 68 (D): -3.714 0.031 0.427 0.302 -0.385 0.728 RESID 69 (L): 0.257 -0.073 -0.987 -1.611 -1.447 1.399 RESID 70 (Q): 0.822 -0.061 0.124 0.211 -0.247 -0.391 RESID 71 (P): ----- 1.040 0.309 -0.731 2.006 ----- RESID 72 (G): -0.600 ----- 1.296 1.927 ----- -1.018 RESID 73 (V): -0.007 -0.212 -0.990 1.009 -0.106 -0.757 RESID 74 (Q): -2.351 -0.253 -0.389 0.820 1.464 -0.486 RESID 75 (Y): 0.038 -0.082 -0.112 2.101 0.197 -0.113 RESID 76 (N): -3.684 0.153 0.395 -0.806 1.325 0.030 RESID 77 (I): -0.557 0.287 -1.744 0.036 2.612 0.349 RESID 78 (T): -1.970 -0.383 -0.530 1.048 0.663 0.775 RESID 79 (I): -1.425 0.423 -0.901 2.394 3.308 0.608 RESID 80 (Y): -1.928 -0.105 3.187 0.794 0.693 0.196 RESID 81 (A): -4.339 1.480 0.460 0.902 2.652 0.137 RESID 82 (V): -3.642 0.254 0.304 0.834 0.455 -0.186 RESID 83 (E): -0.169 -0.087 -0.689 1.903 -0.743 0.213 RESID 84 (E): 3.654 -0.398 -2.808 0.455 -2.140 0.026 RESID 85 (N): 5.015 -0.183 0.093 0.725 -1.561 -0.241 RESID 86 (Q): 0.055 -0.064 0.489 0.818 -0.814 0.546 RESID 87 (E): 0.736 0.505 0.242 -0.659 0.869 -0.110 RESID 88 (S): -5.502 -0.127 -0.177 -0.771 2.839 0.236 RESID 89 (T): -0.379 0.194 0.645 0.366 0.793 0.198 RESID 90 (P): ----- -0.309 1.646 0.897 -0.546 ----- RESID 91 (V): -3.535 0.318 -0.646 -0.889 1.213 -0.264 RESID 92 (V): -2.010 0.266 0.439 0.826 2.435 -0.164 RESID 93 (I): 3.333 -0.284 -0.395 -0.097 2.750 0.456 RESID 94 (Q): -3.415 0.376 0.166 0.089 1.766 -0.125 RESID 95 (Q): -1.338 -0.194 -1.049 0.258 -0.503 -0.208 RESID 96 (E): 4.138 0.948 2.223 -1.017 1.300 0.234 RESID 97 (T): -1.791 0.059 1.322 -1.296 0.144 -0.082 RESID 98 (T): -9.851 0.127 -1.016 -1.484 0.650 -1.173 RESID 99 (G): -5.221 ----- 1.718 0.177 ----- -0.009 RESID 100 (T): -1.527 -0.006 -0.519 -0.122 0.218 -0.024 RESID 101 (P): ----- 0.030 1.902 0.058 2.259 ----- RESID 102 (R): 0.036 -0.039 0.951 -0.049 0.274 0.574 RESID 103 (S): ----- 0.228 ----- -0.718 2.431 ----- RESID 104 (D): 2.676 0.102 ----- 0.728 -0.393 0.211 RESID 105 (G): 0.554 ----- -0.463 0.581 ----- -0.396 DATA CS_STAT_INFO N RMS: 3.378 ppm Count: 83 Average Difference: 1.335 +/- 3.121 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 105 Average Difference: -0.024 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 1.053 ppm Count: 94 Average Difference: 0.123 +/- 1.052 ppm DATA CS_STAT_INFO CA RMS: 0.969 ppm Count: 100 Average Difference: -0.334 +/- 0.914 ppm DATA CS_STAT_INFO CB RMS: 1.477 ppm Count: 95 Average Difference: -0.571 +/- 1.369 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 83 Average Difference: -0.074 +/- 0.490 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.623 4.623 4.655 -0.032 RESID 3 (H): CA 56.936 56.936 55.492 1.444 RESID 3 (H): CB 31.271 31.271 29.554 1.717 RESID 7 (T): HA 4.470 4.470 4.285 0.185 RESID 7 (T): CA 61.923 61.923 62.072 -0.149 RESID 7 (T): CB 70.142 70.142 68.894 1.248 RESID 8 (T): N 116.706 116.706 121.170 -4.464 RESID 8 (T): HA 4.371 4.371 4.203 0.168 RESID 8 (T): C 173.590 173.590 173.784 -0.194 RESID 8 (T): CA 61.606 61.606 63.272 -1.665 RESID 8 (T): CB 70.303 70.303 69.244 1.059 RESID 8 (T): H 8.238 8.238 8.421 -0.183 RESID 9 (A): N 127.030 127.030 129.717 -2.687 RESID 9 (A): HA 4.293 4.293 4.689 -0.396 RESID 9 (A): C 175.005 175.005 175.258 -0.253 RESID 9 (A): CA 50.813 50.813 50.342 0.471 RESID 9 (A): CB 18.430 18.430 19.909 -1.479 RESID 9 (A): H 8.220 8.220 8.114 0.106 RESID 10 (P): HA 4.329 4.329 4.610 -0.281 RESID 10 (P): C 175.138 175.138 175.442 -0.304 RESID 10 (P): CA 62.797 62.797 62.562 0.235 RESID 10 (P): CB 31.837 31.837 32.946 -1.109 RESID 11 (D): N 116.244 116.244 118.310 -2.066 RESID 11 (D): HA 4.410 4.410 4.818 -0.408 RESID 11 (D): C 174.009 174.009 174.824 -0.815 RESID 11 (D): CA 53.383 53.383 53.066 0.317 RESID 11 (D): CB 39.829 39.829 44.267 -4.438 RESID 11 (D): H 9.038 9.038 8.213 0.825 RESID 12 (A): N 120.012 120.012 123.114 -3.102 RESID 12 (A): HA 4.467 4.467 4.674 -0.207 RESID 12 (A): C 175.669 175.669 175.215 0.454 RESID 12 (A): CA 50.240 50.240 49.952 0.288 RESID 12 (A): CB 17.910 17.910 18.905 -0.995 RESID 12 (A): H 7.944 7.944 8.185 -0.241 RESID 13 (P): HA 4.489 4.489 5.037 -0.548 RESID 13 (P): CA 61.325 61.325 61.606 -0.281 RESID 13 (P): CB 31.829 31.829 31.282 0.547 RESID 14 (P): HA 4.486 4.486 4.270 0.216 RESID 14 (P): C 175.966 175.966 176.545 -0.579 RESID 14 (P): CA 62.995 62.995 62.882 0.113 RESID 14 (P): CB 32.629 32.629 32.475 0.154 RESID 15 (D): N 117.405 117.405 120.418 -3.013 RESID 15 (D): HA 4.558 4.558 4.405 0.153 RESID 15 (D): C 173.011 173.011 175.086 -2.075 RESID 15 (D): CA 54.230 54.230 53.725 0.505 RESID 15 (D): CB 41.322 41.322 41.155 0.167 RESID 15 (D): H 8.470 8.470 8.533 -0.063 RESID 16 (P): HA 5.352 5.352 4.733 0.619 RESID 16 (P): C 177.534 177.534 176.472 1.062 RESID 16 (P): CA 63.604 63.604 63.074 0.530 RESID 16 (P): CB 31.484 31.484 32.856 -1.372 RESID 17 (T): N 117.955 117.955 118.954 -0.999 RESID 17 (T): HA 4.563 4.563 4.565 -0.002 RESID 17 (T): C 172.578 172.578 173.785 -1.207 RESID 17 (T): CA 61.093 61.093 61.245 -0.152 RESID 17 (T): CB 72.478 72.478 70.434 2.044 RESID 17 (T): H 9.415 9.415 8.619 0.796 RESID 18 (V): N 124.494 124.494 127.701 -3.207 RESID 18 (V): HA 4.372 4.372 4.344 0.028 RESID 18 (V): C 175.392 175.392 176.053 -0.661 RESID 18 (V): CA 62.850 62.850 62.262 0.588 RESID 18 (V): CB 32.074 32.074 31.962 0.112 RESID 18 (V): H 8.645 8.645 8.706 -0.061 RESID 19 (D): N 129.904 129.904 128.441 1.463 RESID 19 (D): HA 4.723 4.723 4.636 0.087 RESID 19 (D): C 175.427 175.427 175.759 -0.332 RESID 19 (D): CA 54.903 54.903 55.215 -0.312 RESID 19 (D): CB 44.271 44.271 42.206 2.065 RESID 19 (D): H 8.805 8.805 8.781 0.024 RESID 20 (Q): N 115.835 115.835 119.022 -3.187 RESID 20 (Q): HA 4.450 4.450 4.660 -0.210 RESID 20 (Q): C 173.593 173.593 174.040 -0.447 RESID 20 (Q): CA 55.945 55.945 54.549 1.396 RESID 20 (Q): CB 31.989 31.989 32.182 -0.193 RESID 20 (Q): H 7.431 7.431 7.575 -0.144 RESID 21 (V): N 122.956 122.956 124.428 -1.472 RESID 21 (V): HA 4.719 4.719 4.319 0.400 RESID 21 (V): C 173.753 173.753 174.757 -1.004 RESID 21 (V): CA 61.319 61.319 61.253 0.066 RESID 21 (V): CB 35.003 35.003 33.073 1.930 RESID 21 (V): H 8.317 8.317 8.501 -0.184 RESID 22 (D): N 129.722 129.722 127.144 2.578 RESID 22 (D): HA 4.754 4.754 4.923 -0.169 RESID 22 (D): C 176.114 176.114 176.219 -0.105 RESID 22 (D): CA 53.639 53.639 51.543 2.096 RESID 22 (D): CB 41.377 41.377 44.132 -2.755 RESID 22 (D): H 8.778 8.778 8.889 -0.111 RESID 23 (D): N 115.970 115.970 117.830 -1.860 RESID 23 (D): HA 4.634 4.634 4.590 0.044 RESID 23 (D): C 175.820 175.820 176.808 -0.988 RESID 23 (D): CA 56.327 56.327 56.938 -0.611 RESID 23 (D): CB 40.906 40.906 41.565 -0.659 RESID 23 (D): H 8.049 8.049 8.567 -0.518 RESID 24 (T): N 97.756 97.756 108.441 -10.685 RESID 24 (T): HA 4.566 4.566 4.525 0.041 RESID 24 (T): C 174.274 174.274 173.112 1.162 RESID 24 (T): CA 59.595 59.595 61.023 -1.427 RESID 24 (T): CB 71.670 71.670 69.172 2.498 RESID 24 (T): H 7.392 7.392 7.779 -0.387 RESID 25 (S): N 116.249 116.249 116.048 0.201 RESID 25 (S): HA 5.440 5.440 5.546 -0.106 RESID 25 (S): C 171.891 171.891 172.449 -0.558 RESID 25 (S): CA 57.670 57.670 58.115 -0.445 RESID 25 (S): CB 67.439 67.439 65.971 1.469 RESID 25 (S): H 7.693 7.693 7.639 0.054 RESID 26 (I): N 118.594 118.594 123.934 -5.340 RESID 26 (I): HA 4.414 4.414 4.899 -0.485 RESID 26 (I): C 174.020 174.020 173.729 0.291 RESID 26 (I): CA 61.134 61.134 60.669 0.465 RESID 26 (I): CB 45.088 45.088 42.902 2.186 RESID 26 (I): H 8.141 8.141 8.845 -0.704 RESID 27 (V): N 126.778 126.778 126.513 0.265 RESID 27 (V): HA 4.973 4.973 5.049 -0.076 RESID 27 (V): C 175.692 175.692 174.523 1.169 RESID 27 (V): CA 61.449 61.449 60.958 0.491 RESID 27 (V): CB 33.813 33.813 34.044 -0.230 RESID 27 (V): H 8.642 8.642 8.801 -0.159 RESID 28 (V): N 127.624 127.624 123.801 3.823 RESID 28 (V): HA 4.860 4.860 5.022 -0.162 RESID 28 (V): C 173.467 173.467 173.836 -0.369 RESID 28 (V): CA 60.454 60.454 59.199 1.255 RESID 28 (V): CB 34.952 34.952 35.725 -0.773 RESID 28 (V): H 8.656 8.656 8.980 -0.324 RESID 29 (R): N 123.905 123.905 124.842 -0.937 RESID 29 (R): HA 4.717 4.717 4.924 -0.207 RESID 29 (R): C 174.147 174.147 175.115 -0.968 RESID 29 (R): CA 54.866 54.866 54.557 0.309 RESID 29 (R): CB 34.191 34.191 32.972 1.219 RESID 29 (R): H 9.075 9.075 8.461 0.614 RESID 30 (W): N 116.284 116.284 123.768 -7.484 RESID 30 (W): HA 4.846 4.846 5.104 -0.258 RESID 30 (W): C 174.778 174.778 175.629 -0.851 RESID 30 (W): CA 57.535 57.535 54.812 2.724 RESID 30 (W): CB 30.298 30.298 30.772 -0.474 RESID 30 (W): H 7.512 7.512 7.921 -0.409 RESID 31 (S): HA 4.747 4.747 4.599 0.148 RESID 31 (S): C 172.773 172.773 174.369 -1.596 RESID 31 (S): CA 57.875 57.875 57.978 -0.103 RESID 31 (S): CB 64.093 64.093 63.026 1.067 RESID 32 (R): N 122.062 122.062 125.522 -3.460 RESID 32 (R): HA 4.879 4.879 4.634 0.245 RESID 32 (R): C 175.788 175.788 175.082 0.706 RESID 32 (R): CA 55.285 55.285 56.052 -0.767 RESID 32 (R): CB 31.420 31.420 29.298 2.122 RESID 32 (R): H 8.337 8.337 7.951 0.386 RESID 33 (P): HA 4.476 4.476 4.572 -0.096 RESID 33 (P): C 175.739 175.739 176.775 -1.036 RESID 33 (P): CA 62.966 62.966 62.063 0.903 RESID 33 (P): CB 32.975 32.975 32.796 0.179 RESID 34 (Q): N 122.510 122.510 119.031 3.479 RESID 34 (Q): HA 4.154 4.154 4.366 -0.212 RESID 34 (Q): C 177.396 177.396 176.044 1.352 RESID 34 (Q): CA 57.503 57.503 56.980 0.523 RESID 34 (Q): CB 29.646 29.646 28.628 1.018 RESID 34 (Q): H 10.310 10.310 8.656 1.654 RESID 35 (A): N 123.797 123.797 122.933 0.864 RESID 35 (A): HA 4.478 4.478 4.410 0.068 RESID 35 (A): C 174.959 174.959 175.837 -0.878 RESID 35 (A): CA 50.867 50.867 50.547 0.320 RESID 35 (A): CB 19.170 19.170 18.927 0.243 RESID 35 (A): H 8.725 8.725 7.614 1.111 RESID 36 (P): HA 4.583 4.583 4.525 0.058 RESID 36 (P): C 175.555 175.555 175.736 -0.181 RESID 36 (P): CA 63.002 63.002 62.976 0.026 RESID 36 (P): CB 29.975 29.975 31.350 -1.375 RESID 37 (I): N 114.656 114.656 118.804 -4.148 RESID 37 (I): HA 4.400 4.400 4.652 -0.252 RESID 37 (I): C 176.204 176.204 175.588 0.616 RESID 37 (I): CA 61.111 61.111 59.117 1.994 RESID 37 (I): CB 41.642 41.642 40.617 1.025 RESID 37 (I): H 7.946 7.946 7.916 0.030 RESID 38 (T): N 109.332 109.332 113.719 -4.387 RESID 38 (T): HA 4.576 4.576 4.697 -0.121 RESID 38 (T): C 175.325 175.325 175.477 -0.152 RESID 38 (T): CA 61.858 61.858 62.131 -0.273 RESID 38 (T): CB 69.971 69.971 70.785 -0.814 RESID 38 (T): H 9.767 9.767 9.025 0.742 RESID 39 (G): N 109.326 109.326 109.667 -0.341 RESID 39 (G): C 169.390 169.390 171.731 -2.341 RESID 39 (G): CA 45.640 45.640 46.062 -0.423 RESID 39 (G): H 7.641 7.641 8.011 -0.370 RESID 40 (Y): N 113.638 113.638 118.114 -4.476 RESID 40 (Y): HA 5.352 5.352 5.698 -0.346 RESID 40 (Y): C 174.719 174.719 175.065 -0.346 RESID 40 (Y): CA 56.989 56.989 56.585 0.404 RESID 40 (Y): CB 43.319 43.319 43.019 0.300 RESID 40 (Y): H 8.470 8.470 8.733 -0.263 RESID 41 (R): N 125.140 125.140 121.761 3.379 RESID 41 (R): HA 5.282 5.282 5.250 0.032 RESID 41 (R): C 173.714 173.714 175.072 -1.358 RESID 41 (R): CA 55.769 55.769 53.953 1.816 RESID 41 (R): CB 34.701 34.701 32.599 2.102 RESID 41 (R): H 9.148 9.148 8.915 0.233 RESID 42 (I): N 126.999 126.999 121.858 5.141 RESID 42 (I): HA 5.342 5.342 5.064 0.278 RESID 42 (I): C 174.706 174.706 174.938 -0.232 RESID 42 (I): CA 58.783 58.783 60.860 -2.077 RESID 42 (I): CB 40.394 40.394 40.684 -0.291 RESID 42 (I): H 9.237 9.237 8.738 0.499 RESID 43 (V): N 126.775 126.775 129.016 -2.241 RESID 43 (V): HA 5.348 5.348 4.927 0.421 RESID 43 (V): C 175.795 175.795 175.436 0.359 RESID 43 (V): CA 60.604 60.604 61.053 -0.449 RESID 43 (V): CB 35.179 35.179 33.012 2.167 RESID 43 (V): H 9.369 9.369 9.110 0.259 RESID 44 (Y): N 122.788 122.788 126.479 -3.691 RESID 44 (Y): HA 6.244 6.244 6.054 0.190 RESID 44 (Y): C 174.353 174.353 175.019 -0.666 RESID 44 (Y): CA 55.410 55.410 54.337 1.073 RESID 44 (Y): CB 43.350 43.350 39.731 3.619 RESID 44 (Y): H 9.253 9.253 8.762 0.491 RESID 45 (S): N 114.339 114.339 116.062 -1.723 RESID 45 (S): HA 5.208 5.208 5.001 0.207 RESID 45 (S): C 171.693 171.693 172.438 -0.745 RESID 45 (S): CA 55.870 55.870 55.272 0.598 RESID 45 (S): CB 65.646 65.646 65.289 0.357 RESID 45 (S): H 8.797 8.797 9.014 -0.217 RESID 46 (P): HA 4.386 4.386 4.675 -0.289 RESID 46 (P): C 177.666 177.666 177.008 0.658 RESID 46 (P): CA 62.692 62.692 61.872 0.820 RESID 46 (P): CB 32.017 32.017 32.171 -0.154 RESID 47 (S): N 118.732 118.732 118.592 0.140 RESID 47 (S): HA 4.069 4.069 4.175 -0.106 RESID 47 (S): C 175.055 175.055 175.310 -0.255 RESID 47 (S): CA 60.992 60.992 60.870 0.122 RESID 47 (S): CB 63.541 63.541 63.536 0.005 RESID 47 (S): H 8.648 8.648 8.648 0.000 RESID 48 (V): N 117.213 117.213 114.661 2.552 RESID 48 (V): HA 4.082 4.082 4.162 -0.080 RESID 48 (V): C 175.456 175.456 174.836 0.620 RESID 48 (V): CA 62.987 62.987 62.117 0.870 RESID 48 (V): CB 32.869 32.869 33.367 -0.498 RESID 48 (V): H 7.640 7.640 7.636 0.004 RESID 49 (E): N 119.528 119.528 119.498 0.030 RESID 49 (E): HA 4.148 4.148 4.355 -0.207 RESID 49 (E): C 176.081 176.081 174.537 1.544 RESID 49 (E): CA 57.174 57.174 56.821 0.353 RESID 49 (E): CB 30.168 30.168 30.814 -0.646 RESID 49 (E): H 8.150 8.150 7.769 0.381 RESID 50 (G): N 108.013 108.013 110.581 -2.568 RESID 50 (G): C 173.617 173.617 173.042 0.575 RESID 50 (G): CA 45.410 45.410 44.767 0.644 RESID 50 (G): H 8.144 8.144 8.017 0.127 RESID 51 (S): N 115.893 115.893 118.315 -2.422 RESID 51 (S): HA 4.604 4.604 4.797 -0.193 RESID 51 (S): CA 58.145 58.145 56.813 1.332 RESID 51 (S): CB 64.429 64.429 64.009 0.420 RESID 51 (S): H 8.248 8.248 8.570 -0.322 RESID 52 (S): HA 4.795 4.795 5.530 -0.735 RESID 52 (S): C 173.840 173.840 173.918 -0.078 RESID 52 (S): CA 58.319 58.319 56.978 1.341 RESID 52 (S): CB 65.231 65.231 65.318 -0.087 RESID 53 (T): N 121.052 121.052 118.005 3.047 RESID 53 (T): HA 4.294 4.294 4.423 -0.129 RESID 53 (T): C 171.241 171.241 171.798 -0.557 RESID 53 (T): CA 62.799 62.799 61.589 1.210 RESID 53 (T): CB 70.995 70.995 72.397 -1.402 RESID 53 (T): H 8.344 8.344 8.344 0.000 RESID 54 (E): N 125.190 125.190 125.235 -0.045 RESID 54 (E): HA 5.614 5.614 5.517 0.097 RESID 54 (E): C 175.175 175.175 175.636 -0.461 RESID 54 (E): CA 54.512 54.512 54.384 0.128 RESID 54 (E): CB 33.671 33.671 31.155 2.516 RESID 54 (E): H 8.458 8.458 8.442 0.016 RESID 55 (L): N 125.745 125.745 126.626 -0.881 RESID 55 (L): HA 4.855 4.855 4.653 0.202 RESID 55 (L): C 175.121 175.121 175.288 -0.167 RESID 55 (L): CA 54.006 54.006 53.950 0.056 RESID 55 (L): CB 45.736 45.736 44.488 1.248 RESID 55 (L): H 9.755 9.755 8.695 1.060 RESID 56 (N): N 120.517 120.517 120.774 -0.257 RESID 56 (N): HA 5.564 5.564 5.545 0.019 RESID 56 (N): C 174.180 174.180 174.152 0.028 RESID 56 (N): CA 53.275 53.275 52.255 1.020 RESID 56 (N): CB 41.451 41.451 39.964 1.487 RESID 56 (N): H 8.727 8.727 8.515 0.212 RESID 57 (L): N 123.534 123.534 126.460 -2.926 RESID 57 (L): HA 5.135 5.135 5.052 0.083 RESID 57 (L): C 174.960 174.960 175.019 -0.059 RESID 57 (L): CA 52.125 52.125 51.528 0.597 RESID 57 (L): CB 44.808 44.808 44.402 0.406 RESID 57 (L): H 9.075 9.075 8.708 0.367 RESID 58 (P): HA 5.055 5.055 4.598 0.458 RESID 58 (P): C 176.897 176.897 178.403 -1.506 RESID 58 (P): CA 62.590 62.590 62.526 0.064 RESID 58 (P): CB 33.867 33.867 32.213 1.654 RESID 59 (E): N 117.522 117.522 120.649 -3.127 RESID 59 (E): HA 3.981 3.981 4.167 -0.186 RESID 59 (E): C 175.246 175.246 176.653 -1.407 RESID 59 (E): CA 58.905 58.905 59.761 -0.856 RESID 59 (E): CB 28.924 28.924 28.818 0.106 RESID 59 (E): H 8.905 8.905 8.773 0.132 RESID 60 (T): N 106.153 106.153 112.383 -6.230 RESID 60 (T): HA 4.155 4.155 4.433 -0.278 RESID 60 (T): C 175.087 175.087 173.442 1.645 RESID 60 (T): CA 61.646 61.646 60.687 0.959 RESID 60 (T): CB 69.638 69.638 67.877 1.761 RESID 60 (T): H 7.056 7.056 7.935 -0.879 RESID 61 (A): N 125.590 125.590 124.458 1.132 RESID 61 (A): HA 4.350 4.350 4.263 0.087 RESID 61 (A): C 176.988 176.988 175.631 1.357 RESID 61 (A): CA 53.470 53.470 52.058 1.412 RESID 61 (A): CB 21.224 21.224 20.072 1.152 RESID 61 (A): H 7.808 7.808 8.353 -0.545 RESID 62 (N): HA 3.663 3.663 3.513 0.150 RESID 62 (N): C 171.666 171.666 172.544 -0.878 RESID 62 (N): CA 52.178 52.178 52.065 0.113 RESID 62 (N): CB 39.676 39.676 39.906 -0.230 RESID 63 (S): N 109.802 109.802 113.835 -4.033 RESID 63 (S): HA 4.341 4.341 4.469 -0.128 RESID 63 (S): C 172.378 172.378 172.591 -0.213 RESID 63 (S): CA 56.541 56.541 57.207 -0.666 RESID 63 (S): CB 65.498 65.498 65.477 0.021 RESID 63 (S): H 6.764 6.764 6.699 0.065 RESID 64 (V): N 117.873 117.873 122.440 -4.567 RESID 64 (V): HA 4.440 4.440 4.431 0.009 RESID 64 (V): C 171.395 171.395 174.405 -3.010 RESID 64 (V): CA 60.744 60.744 59.350 1.394 RESID 64 (V): CB 35.091 35.091 35.551 -0.460 RESID 64 (V): H 8.793 8.793 8.859 -0.066 RESID 65 (T): N 123.328 123.328 124.834 -1.506 RESID 65 (T): HA 4.703 4.703 4.560 0.143 RESID 65 (T): C 173.608 173.608 174.054 -0.446 RESID 65 (T): CA 62.094 62.094 62.130 -0.035 RESID 65 (T): CB 69.754 69.754 68.309 1.445 RESID 65 (T): H 8.377 8.377 8.461 -0.084 RESID 66 (L): N 130.029 130.029 127.783 2.246 RESID 66 (L): HA 4.351 4.351 4.249 0.102 RESID 66 (L): C 174.738 174.738 176.084 -1.346 RESID 66 (L): CA 53.558 53.558 54.667 -1.109 RESID 66 (L): CB 41.206 41.206 41.861 -0.655 RESID 66 (L): H 9.232 9.232 8.603 0.629 RESID 67 (S): N 117.107 117.107 115.092 2.015 RESID 67 (S): HA 4.936 4.936 5.063 -0.127 RESID 67 (S): C 172.509 172.509 174.024 -1.515 RESID 67 (S): CA 57.340 57.340 56.657 0.683 RESID 67 (S): CB 66.115 66.115 65.849 0.266 RESID 67 (S): H 8.174 8.174 8.298 -0.124 RESID 68 (D): N 116.924 116.924 118.924 -2.000 RESID 68 (D): HA 4.354 4.354 4.295 0.059 RESID 68 (D): C 175.654 175.654 175.584 0.070 RESID 68 (D): CA 55.602 55.602 55.637 -0.035 RESID 68 (D): CB 39.714 39.714 39.502 0.212 RESID 68 (D): H 9.003 9.003 8.263 0.740 RESID 69 (L): N 116.713 116.713 116.875 -0.162 RESID 69 (L): HA 4.336 4.336 4.069 0.267 RESID 69 (L): C 175.793 175.793 177.143 -1.350 RESID 69 (L): CA 53.547 53.547 55.299 -1.752 RESID 69 (L): CB 41.034 41.034 42.401 -1.367 RESID 69 (L): H 8.605 8.605 7.003 1.602 RESID 70 (Q): N 118.301 118.301 118.912 -0.611 RESID 70 (Q): HA 4.766 4.766 4.849 -0.083 RESID 70 (Q): C 174.178 174.178 173.662 0.516 RESID 70 (Q): CA 52.948 52.948 51.911 1.037 RESID 70 (Q): CB 30.626 30.626 30.951 -0.325 RESID 70 (Q): H 8.288 8.288 8.290 -0.002 RESID 71 (P): HA 5.252 5.252 4.177 1.075 RESID 71 (P): C 177.837 177.837 177.476 0.361 RESID 71 (P): CA 63.098 63.098 63.457 -0.359 RESID 71 (P): CB 33.393 33.393 31.782 1.611 RESID 72 (G): N 111.077 111.077 111.583 -0.506 RESID 72 (G): C 174.621 174.621 173.441 1.180 RESID 72 (G): CA 47.226 47.226 45.234 1.992 RESID 72 (G): H 7.348 7.348 8.505 -1.157 RESID 73 (V): N 120.434 120.434 118.761 1.673 RESID 73 (V): HA 4.112 4.112 4.328 -0.216 RESID 73 (V): C 173.963 173.963 174.637 -0.674 RESID 73 (V): CA 61.694 61.694 60.746 0.948 RESID 73 (V): CB 35.423 35.423 35.113 0.310 RESID 73 (V): H 7.670 7.670 8.237 -0.567 RESID 74 (Q): N 123.606 123.606 124.196 -0.590 RESID 74 (Q): HA 4.207 4.207 4.509 -0.302 RESID 74 (Q): C 174.283 174.283 174.449 -0.166 RESID 74 (Q): CA 56.505 56.505 55.172 1.333 RESID 74 (Q): CB 30.475 30.475 29.063 1.412 RESID 74 (Q): H 8.263 8.263 8.657 -0.394 RESID 75 (Y): N 127.153 127.153 127.287 -0.134 RESID 75 (Y): HA 4.740 4.740 4.917 -0.177 RESID 75 (Y): C 174.412 174.412 174.771 -0.359 RESID 75 (Y): CA 59.183 59.183 57.130 2.053 RESID 75 (Y): CB 40.881 40.881 40.511 0.370 RESID 75 (Y): H 8.916 8.916 8.937 -0.021 RESID 76 (N): N 120.363 120.363 123.803 -3.440 RESID 76 (N): HA 5.193 5.193 4.911 0.282 RESID 76 (N): C 174.903 174.903 174.306 0.597 RESID 76 (N): CA 52.839 52.839 53.353 -0.514 RESID 76 (N): CB 40.339 40.339 39.761 0.578 RESID 76 (N): H 9.014 9.014 8.975 0.039 RESID 77 (I): N 127.376 127.376 128.023 -0.647 RESID 77 (I): HA 4.648 4.648 4.403 0.245 RESID 77 (I): C 173.510 173.510 174.946 -1.436 RESID 77 (I): CA 61.356 61.356 61.029 0.327 RESID 77 (I): CB 40.911 40.911 38.147 2.764 RESID 77 (I): H 9.466 9.466 8.990 0.476 RESID 78 (T): N 124.282 124.282 126.554 -2.272 RESID 78 (T): HA 5.117 5.117 5.429 -0.312 RESID 78 (T): C 173.140 173.140 173.773 -0.633 RESID 78 (T): CA 61.961 61.961 61.240 0.721 RESID 78 (T): CB 70.244 70.244 69.638 0.606 RESID 78 (T): H 9.535 9.535 8.875 0.660 RESID 79 (I): N 125.033 125.033 125.821 -0.788 RESID 79 (I): HA 4.591 4.591 4.301 0.290 RESID 79 (I): C 173.827 173.827 174.798 -0.971 RESID 79 (I): CA 60.748 60.748 58.424 2.324 RESID 79 (I): CB 41.270 41.270 38.507 2.763 RESID 79 (I): H 8.974 8.974 8.312 0.662 RESID 80 (Y): N 122.647 122.647 123.809 -1.162 RESID 80 (Y): HA 4.519 4.519 4.571 -0.052 RESID 80 (Y): C 177.072 177.072 174.044 3.028 RESID 80 (Y): CA 56.401 56.401 55.952 0.449 RESID 80 (Y): CB 40.900 40.900 40.199 0.701 RESID 80 (Y): H 9.137 9.137 8.861 0.276 RESID 81 (A): N 124.412 124.412 127.420 -3.008 RESID 81 (A): HA 4.753 4.753 3.300 1.453 RESID 81 (A): C 175.811 175.811 174.986 0.825 RESID 81 (A): CA 51.657 51.657 51.121 0.536 RESID 81 (A): CB 21.316 21.316 19.205 2.111 RESID 81 (A): H 8.764 8.764 8.792 -0.028 RESID 82 (V): N 120.278 120.278 124.495 -4.217 RESID 82 (V): HA 4.613 4.613 4.404 0.209 RESID 82 (V): C 174.662 174.662 174.106 0.556 RESID 82 (V): CA 61.179 61.179 60.442 0.737 RESID 82 (V): CB 34.671 34.671 35.408 -0.737 RESID 82 (V): H 8.276 8.276 8.430 -0.154 RESID 83 (E): N 127.125 127.125 127.079 0.046 RESID 83 (E): HA 4.537 4.537 4.788 -0.251 RESID 83 (E): C 175.133 175.133 177.709 -2.576 RESID 83 (E): CA 56.000 56.000 54.415 1.585 RESID 83 (E): CB 31.716 31.716 31.267 0.449 RESID 83 (E): H 8.849 8.849 8.710 0.139 RESID 84 (E): N 125.009 125.009 121.860 3.149 RESID 84 (E): HA 3.682 3.682 3.957 -0.275 RESID 84 (E): C 174.988 174.988 177.074 -2.086 RESID 84 (E): CA 59.362 59.362 59.964 -0.602 RESID 84 (E): CB 27.722 27.722 29.420 -1.698 RESID 84 (E): H 8.952 8.952 9.128 -0.176 RESID 85 (N): N 119.010 119.010 114.555 4.455 RESID 85 (N): HA 4.706 4.706 4.827 -0.121 RESID 85 (N): C 174.499 174.499 174.219 0.280 RESID 85 (N): CA 53.953 53.953 52.906 1.048 RESID 85 (N): CB 39.030 39.030 39.537 -0.507 RESID 85 (N): H 8.412 8.412 8.289 0.123 RESID 86 (Q): N 119.080 119.080 118.654 0.426 RESID 86 (Q): HA 4.604 4.604 4.720 -0.116 RESID 86 (Q): C 174.270 174.270 173.693 0.577 RESID 86 (Q): CA 55.292 55.292 54.420 0.872 RESID 86 (Q): CB 32.011 32.011 31.368 0.643 RESID 86 (Q): H 8.086 8.086 7.554 0.531 RESID 87 (E): N 120.589 120.589 118.822 1.767 RESID 87 (E): HA 5.214 5.214 4.859 0.355 RESID 87 (E): C 176.092 176.092 175.731 0.361 RESID 87 (E): CA 54.722 54.722 55.229 -0.507 RESID 87 (E): CB 33.715 33.715 33.057 0.658 RESID 87 (E): H 8.498 8.498 8.574 -0.076 RESID 88 (S): N 116.013 116.013 120.412 -4.399 RESID 88 (S): HA 4.547 4.547 4.488 0.059 RESID 88 (S): C 175.202 175.202 174.870 0.332 RESID 88 (S): CA 58.211 58.211 59.356 -1.145 RESID 88 (S): CB 66.959 66.959 64.280 2.679 RESID 88 (S): H 8.954 8.954 8.937 0.017 RESID 89 (T): N 114.798 114.798 114.754 0.044 RESID 89 (T): HA 4.520 4.520 4.368 0.152 RESID 89 (T): C 173.754 173.754 173.159 0.595 RESID 89 (T): CA 61.673 61.673 61.382 0.291 RESID 89 (T): CB 69.286 69.286 68.271 1.015 RESID 89 (T): H 8.559 8.559 8.291 0.268 RESID 90 (P): HA 4.155 4.155 4.580 -0.425 RESID 90 (P): C 177.970 177.970 176.360 1.610 RESID 90 (P): CA 62.725 62.725 61.606 1.119 RESID 90 (P): CB 32.403 32.403 33.138 -0.735 RESID 91 (V): N 120.679 120.679 123.900 -3.221 RESID 91 (V): HA 4.277 4.277 3.937 0.340 RESID 91 (V): C 173.958 173.958 174.689 -0.731 RESID 91 (V): CA 61.598 61.598 62.549 -0.951 RESID 91 (V): CB 33.947 33.947 32.786 1.161 RESID 91 (V): H 8.189 8.189 8.424 -0.235 RESID 92 (V): N 125.593 125.593 127.802 -2.209 RESID 92 (V): HA 5.007 5.007 4.571 0.436 RESID 92 (V): C 176.045 176.045 175.508 0.537 RESID 92 (V): CA 61.361 61.361 61.318 0.043 RESID 92 (V): CB 34.134 34.134 32.174 1.960 RESID 92 (V): H 8.300 8.300 8.518 -0.218 RESID 93 (I): N 127.733 127.733 124.841 2.892 RESID 93 (I): HA 4.416 4.416 4.707 -0.291 RESID 93 (I): C 174.071 174.071 174.450 -0.379 RESID 93 (I): CA 59.838 59.838 59.861 -0.023 RESID 93 (I): CB 42.232 42.232 39.347 2.885 RESID 93 (I): H 9.471 9.471 8.986 0.485 RESID 94 (Q): N 123.610 123.610 127.040 -3.430 RESID 94 (Q): HA 5.541 5.541 4.898 0.643 RESID 94 (Q): C 175.328 175.328 175.237 0.091 RESID 94 (Q): CA 54.582 54.582 54.573 0.009 RESID 94 (Q): CB 32.029 32.029 29.764 2.265 RESID 94 (Q): H 8.522 8.522 8.691 -0.169 RESID 95 (Q): N 123.044 123.044 124.533 -1.489 RESID 95 (Q): HA 4.510 4.510 4.624 -0.114 RESID 95 (Q): C 173.530 173.530 174.473 -0.943 RESID 95 (Q): CA 54.922 54.922 54.221 0.701 RESID 95 (Q): CB 32.523 32.523 31.911 0.612 RESID 95 (Q): H 8.893 8.893 8.838 0.055 RESID 96 (E): N 128.881 128.881 126.666 2.215 RESID 96 (E): HA 5.743 5.743 4.744 1.000 RESID 96 (E): C 178.926 178.926 176.649 2.277 RESID 96 (E): CA 54.819 54.819 55.248 -0.429 RESID 96 (E): CB 31.525 31.525 31.012 0.513 RESID 96 (E): H 8.913 8.913 8.839 0.074 RESID 97 (T): N 116.022 116.022 119.606 -3.584 RESID 97 (T): HA 4.344 4.344 4.281 0.063 RESID 97 (T): C 176.660 176.660 175.540 1.120 RESID 97 (T): CA 61.453 61.453 62.755 -1.302 RESID 97 (T): CB 69.742 69.742 69.543 0.199 RESID 97 (T): H 8.740 8.740 8.738 0.002 RESID 98 (T): N 110.068 110.068 119.816 -9.748 RESID 98 (T): HA 4.270 4.270 4.131 0.139 RESID 98 (T): C 173.859 173.859 175.378 -1.519 RESID 98 (T): CA 62.659 62.659 64.371 -1.712 RESID 98 (T): CB 69.654 69.654 68.979 0.675 RESID 98 (T): H 7.287 7.287 8.228 -0.941 RESID 99 (G): N 103.540 103.540 110.084 -6.544 RESID 99 (G): C 174.225 174.225 174.431 -0.206 RESID 99 (G): CA 44.955 44.955 45.173 -0.218 RESID 99 (G): H 8.033 8.033 7.943 0.090 RESID 100 (T): N 114.887 114.887 120.186 -5.299 RESID 100 (T): HA 4.623 4.623 4.453 0.170 RESID 100 (T): C 172.336 172.336 172.649 -0.313 RESID 100 (T): CA 59.775 59.775 61.080 -1.305 RESID 100 (T): CB 70.644 70.644 69.210 1.434 RESID 100 (T): H 8.055 8.055 8.854 -0.799 RESID 101 (P): HA 4.499 4.499 4.262 0.237 RESID 101 (P): C 177.344 177.344 176.483 0.861 RESID 101 (P): CA 63.108 63.108 63.725 -0.617 RESID 101 (P): CB 32.286 32.286 31.793 0.493 RESID 102 (R): N 122.476 122.476 122.496 -0.020 RESID 102 (R): HA 4.314 4.314 4.021 0.293 RESID 102 (R): C 176.790 176.790 176.121 0.669 RESID 102 (R): CA 56.404 56.404 56.611 -0.207 RESID 102 (R): CB 31.265 31.265 28.122 3.143 RESID 102 (R): H 8.771 8.771 8.491 0.280 RESID 103 (S): HA 4.523 4.523 4.209 0.314 RESID 103 (S): CA 58.311 58.311 60.764 -2.453 RESID 103 (S): CB 64.168 64.168 63.593 0.575 RESID 104 (D): N 122.461 122.461 119.666 2.795 RESID 104 (D): HA 4.648 4.648 4.690 -0.042 RESID 104 (D): CA 54.566 54.566 53.711 0.855 RESID 104 (D): CB 41.383 41.383 41.538 -0.155 RESID 104 (D): H 8.418 8.418 7.646 0.772 RESID 105 (G): N 109.250 109.250 114.546 -5.296 RESID 105 (G): C 173.987 173.987 174.329 -0.342 RESID 105 (G): CA 45.773 45.773 45.608 0.165 RESID 105 (G): H 8.390 8.390 8.678 -0.288 N HA C CA CB H RESID 7 (T): ----- 0.185 ----- -0.149 1.248 ----- RESID 8 (T): -4.464 0.168 -0.194 -1.665 1.059 -0.183 RESID 9 (A): -2.687 -0.396 -0.253 0.471 -1.479 0.106 RESID 10 (P): ----- -0.281 -0.304 0.235 -1.109 ----- RESID 11 (D): -2.066 -0.408 -0.815 0.317 -4.438 0.825 RESID 12 (A): -3.102 -0.207 0.454 0.288 -0.995 -0.241 RESID 13 (P): ----- -0.548 ----- -0.281 0.547 ----- RESID 14 (P): ----- 0.216 -0.579 0.113 0.154 ----- RESID 15 (D): -3.013 0.153 -2.075 0.505 0.167 -0.063 RESID 16 (P): ----- 0.619 1.062 0.530 -1.372 ----- RESID 17 (T): -0.999 -0.002 -1.207 -0.152 2.044 0.796 RESID 18 (V): -3.207 0.028 -0.661 0.588 0.112 -0.061 RESID 19 (D): 1.463 0.087 -0.332 -0.312 2.065 0.024 RESID 20 (Q): -3.187 -0.210 -0.447 1.396 -0.193 -0.144 RESID 21 (V): -1.472 0.400 -1.004 0.066 1.930 -0.184 RESID 22 (D): 2.578 -0.169 -0.105 2.096 -2.755 -0.111 RESID 23 (D): -1.860 0.044 -0.988 -0.611 -0.659 -0.518 RESID 24 (T): -10.685 0.041 1.162 -1.427 2.498 -0.387 RESID 25 (S): 0.201 -0.106 -0.558 -0.445 1.469 0.054 RESID 26 (I): -5.340 -0.485 0.291 0.465 2.186 -0.704 RESID 27 (V): 0.265 -0.076 1.169 0.491 -0.230 -0.159 RESID 28 (V): 3.823 -0.162 -0.369 1.255 -0.773 -0.324 RESID 29 (R): -0.937 -0.207 -0.968 0.309 1.219 0.614 RESID 30 (W): -7.484 -0.258 -0.851 2.724 -0.474 -0.409 RESID 31 (S): ----- 0.148 -1.596 -0.103 1.067 ----- RESID 32 (R): -3.460 0.245 0.706 -0.767 2.122 0.386 RESID 33 (P): ----- -0.096 -1.036 0.903 0.179 ----- RESID 34 (Q): 3.479 -0.212 1.352 0.523 1.018 1.654 RESID 35 (A): 0.864 0.068 -0.878 0.320 0.243 1.111 RESID 36 (P): ----- 0.058 -0.181 0.026 -1.375 ----- RESID 37 (I): -4.148 -0.252 0.616 1.994 1.025 0.030 RESID 38 (T): -4.387 -0.121 -0.152 -0.273 -0.814 0.742 RESID 39 (G): -0.341 ----- -2.341 -0.423 ----- -0.370 RESID 40 (Y): -4.476 -0.346 -0.346 0.404 0.300 -0.263 RESID 41 (R): 3.379 0.032 -1.358 1.816 2.102 0.233 RESID 42 (I): 5.141 0.278 -0.232 -2.077 -0.291 0.499 RESID 43 (V): -2.241 0.421 0.359 -0.449 2.167 0.259 RESID 44 (Y): -3.691 0.190 -0.666 1.073 3.619 0.491 RESID 45 (S): -1.723 0.207 -0.745 0.598 0.357 -0.217 RESID 46 (P): ----- -0.289 0.658 0.820 -0.154 ----- RESID 47 (S): 0.140 -0.106 -0.255 0.122 0.005 0.000 RESID 48 (V): 2.552 -0.080 0.620 0.870 -0.498 0.004 RESID 49 (E): 0.030 -0.207 1.544 0.353 -0.646 0.381 RESID 50 (G): -2.568 ----- 0.575 0.644 ----- 0.127 RESID 51 (S): -2.422 -0.193 ----- 1.332 0.420 -0.322 RESID 52 (S): ----- -0.735 -0.078 1.341 -0.087 ----- RESID 53 (T): 3.047 -0.129 -0.557 1.210 -1.402 0.000 RESID 54 (E): -0.045 0.097 -0.461 0.128 2.516 0.016 RESID 55 (L): -0.881 0.202 -0.167 0.056 1.248 1.060 RESID 56 (N): -0.257 0.019 0.028 1.020 1.487 0.212 RESID 57 (L): -2.926 0.083 -0.059 0.597 0.406 0.367 RESID 58 (P): ----- 0.458 -1.506 0.064 1.654 ----- RESID 59 (E): -3.127 -0.186 -1.407 -0.856 0.106 0.132 RESID 60 (T): -6.230 -0.278 1.645 0.959 1.761 -0.879 RESID 61 (A): 1.132 0.087 1.357 1.412 1.152 -0.545 RESID 62 (N): ----- 0.150 -0.878 0.113 -0.230 ----- RESID 63 (S): -4.033 -0.128 -0.213 -0.666 0.021 0.065 RESID 64 (V): -4.567 0.009 -3.010 1.394 -0.460 -0.066 RESID 65 (T): -1.506 0.143 -0.446 -0.035 1.445 -0.084 RESID 66 (L): 2.246 0.102 -1.346 -1.109 -0.655 0.629 RESID 67 (S): 2.015 -0.127 -1.515 0.683 0.266 -0.124 RESID 68 (D): -2.000 0.059 0.070 -0.035 0.212 0.740 RESID 69 (L): -0.162 0.267 -1.350 -1.752 -1.367 1.602 RESID 70 (Q): -0.611 -0.083 0.516 1.037 -0.325 -0.002 RESID 71 (P): ----- 1.075 0.361 -0.359 1.611 ----- RESID 72 (G): -0.506 ----- 1.180 1.992 ----- -1.157 RESID 73 (V): 1.673 -0.216 -0.674 0.948 0.310 -0.567 RESID 74 (Q): -0.590 -0.302 -0.166 1.333 1.412 -0.394 RESID 75 (Y): -0.134 -0.177 -0.359 2.053 0.370 -0.021 RESID 76 (N): -3.440 0.282 0.597 -0.514 0.578 0.039 RESID 77 (I): -0.647 0.245 -1.436 0.327 2.764 0.476 RESID 78 (T): -2.272 -0.312 -0.633 0.721 0.606 0.660 RESID 79 (I): -0.788 0.290 -0.971 2.324 2.763 0.662 RESID 80 (Y): -1.162 -0.052 3.028 0.449 0.701 0.276 RESID 81 (A): -3.008 1.453 0.825 0.536 2.111 -0.028 RESID 82 (V): -4.217 0.209 0.556 0.737 -0.737 -0.154 RESID 83 (E): 0.046 -0.251 -2.576 1.585 0.449 0.139 RESID 84 (E): 3.149 -0.275 -2.086 -0.602 -1.698 -0.176 RESID 85 (N): 4.455 -0.121 0.280 1.048 -0.507 0.123 RESID 86 (Q): 0.426 -0.116 0.577 0.872 0.643 0.531 RESID 87 (E): 1.767 0.355 0.361 -0.507 0.658 -0.076 RESID 88 (S): -4.399 0.059 0.332 -1.145 2.679 0.017 RESID 89 (T): 0.044 0.152 0.595 0.291 1.015 0.268 RESID 90 (P): ----- -0.425 1.610 1.119 -0.735 ----- RESID 91 (V): -3.221 0.340 -0.731 -0.951 1.161 -0.235 RESID 92 (V): -2.209 0.436 0.537 0.043 1.960 -0.218 RESID 93 (I): 2.892 -0.291 -0.379 -0.023 2.885 0.485 RESID 94 (Q): -3.430 0.643 0.091 0.009 2.265 -0.169 RESID 95 (Q): -1.489 -0.114 -0.943 0.701 0.612 0.055 RESID 96 (E): 2.215 1.000 2.277 -0.429 0.513 0.074 RESID 97 (T): -3.584 0.063 1.120 -1.302 0.199 0.002 RESID 98 (T): -9.748 0.139 -1.519 -1.712 0.675 -0.941 RESID 99 (G): -6.544 ----- -0.206 -0.218 ----- 0.090 RESID 100 (T): -5.299 0.170 -0.313 -1.305 1.434 -0.799 RESID 101 (P): ----- 0.237 0.861 -0.617 0.493 ----- RESID 102 (R): -0.020 0.293 0.669 -0.207 3.143 0.280 RESID 103 (S): ----- 0.314 ----- -2.453 0.575 ----- RESID 104 (D): 2.795 -0.042 ----- 0.855 -0.155 0.772 RESID 105 (G): -5.296 ----- -0.342 0.165 ----- -0.288 DATA CS_STAT_INFO N RMS: 3.367 ppm Count: 83 Average Difference: 1.404 +/- 3.079 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 105 Average Difference: -0.030 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 1.050 ppm Count: 94 Average Difference: 0.189 +/- 1.038 ppm DATA CS_STAT_INFO CA RMS: 1.009 ppm Count: 100 Average Difference: -0.273 +/- 0.977 ppm DATA CS_STAT_INFO CB RMS: 1.441 ppm Count: 95 Average Difference: -0.561 +/- 1.335 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 83 Average Difference: -0.079 +/- 0.499 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.623 4.623 4.531 0.092 RESID 3 (H): CA 56.936 56.936 57.624 -0.688 RESID 3 (H): CB 31.271 31.271 30.321 0.950 RESID 7 (T): HA 4.470 4.470 4.395 0.075 RESID 7 (T): CA 61.923 61.923 62.758 -0.834 RESID 7 (T): CB 70.142 70.142 68.789 1.353 RESID 8 (T): N 116.706 116.706 122.394 -5.688 RESID 8 (T): HA 4.371 4.371 4.208 0.163 RESID 8 (T): C 173.590 173.590 173.541 0.049 RESID 8 (T): CA 61.606 61.606 63.107 -1.501 RESID 8 (T): CB 70.303 70.303 69.437 0.866 RESID 8 (T): H 8.238 8.238 7.921 0.317 RESID 9 (A): N 127.030 127.030 128.212 -1.182 RESID 9 (A): HA 4.293 4.293 4.683 -0.390 RESID 9 (A): C 175.005 175.005 175.791 -0.786 RESID 9 (A): CA 50.813 50.813 49.521 1.292 RESID 9 (A): CB 18.430 18.430 18.788 -0.358 RESID 9 (A): H 8.220 8.220 8.268 -0.048 RESID 10 (P): HA 4.329 4.329 4.707 -0.378 RESID 10 (P): C 175.138 175.138 175.511 -0.373 RESID 10 (P): CA 62.797 62.797 62.239 0.558 RESID 10 (P): CB 31.837 31.837 33.169 -1.332 RESID 11 (D): N 116.244 116.244 119.903 -3.659 RESID 11 (D): HA 4.410 4.410 4.740 -0.330 RESID 11 (D): C 174.009 174.009 175.974 -1.965 RESID 11 (D): CA 53.383 53.383 53.632 -0.249 RESID 11 (D): CB 39.829 39.829 43.458 -3.629 RESID 11 (D): H 9.038 9.038 8.328 0.710 RESID 12 (A): N 120.012 120.012 124.685 -4.673 RESID 12 (A): HA 4.467 4.467 4.515 -0.048 RESID 12 (A): C 175.669 175.669 175.239 0.430 RESID 12 (A): CA 50.240 50.240 50.355 -0.115 RESID 12 (A): CB 17.910 17.910 18.484 -0.574 RESID 12 (A): H 7.944 7.944 7.884 0.060 RESID 13 (P): HA 4.489 4.489 4.886 -0.397 RESID 13 (P): CA 61.325 61.325 61.870 -0.545 RESID 13 (P): CB 31.829 31.829 31.390 0.439 RESID 14 (P): HA 4.486 4.486 4.307 0.179 RESID 14 (P): C 175.966 175.966 176.170 -0.204 RESID 14 (P): CA 62.995 62.995 62.966 0.029 RESID 14 (P): CB 32.629 32.629 32.411 0.218 RESID 15 (D): N 117.405 117.405 121.892 -4.487 RESID 15 (D): HA 4.558 4.558 4.455 0.103 RESID 15 (D): C 173.011 173.011 175.154 -2.143 RESID 15 (D): CA 54.230 54.230 54.712 -0.482 RESID 15 (D): CB 41.322 41.322 40.514 0.808 RESID 15 (D): H 8.470 8.470 8.537 -0.067 RESID 16 (P): HA 5.352 5.352 4.601 0.751 RESID 16 (P): C 177.534 177.534 176.567 0.967 RESID 16 (P): CA 63.604 63.604 63.058 0.546 RESID 16 (P): CB 31.484 31.484 32.871 -1.387 RESID 17 (T): N 117.955 117.955 118.100 -0.145 RESID 17 (T): HA 4.563 4.563 4.597 -0.034 RESID 17 (T): C 172.578 172.578 174.027 -1.449 RESID 17 (T): CA 61.093 61.093 61.344 -0.251 RESID 17 (T): CB 72.478 72.478 70.653 1.825 RESID 17 (T): H 9.415 9.415 8.648 0.767 RESID 18 (V): N 124.494 124.494 127.919 -3.425 RESID 18 (V): HA 4.372 4.372 4.174 0.198 RESID 18 (V): C 175.392 175.392 175.800 -0.408 RESID 18 (V): CA 62.850 62.850 63.135 -0.285 RESID 18 (V): CB 32.074 32.074 32.238 -0.164 RESID 18 (V): H 8.645 8.645 8.763 -0.118 RESID 19 (D): N 129.904 129.904 128.305 1.599 RESID 19 (D): HA 4.723 4.723 4.655 0.068 RESID 19 (D): C 175.427 175.427 175.510 -0.083 RESID 19 (D): CA 54.903 54.903 54.821 0.082 RESID 19 (D): CB 44.271 44.271 42.254 2.017 RESID 19 (D): H 8.805 8.805 8.691 0.114 RESID 20 (Q): N 115.835 115.835 118.644 -2.809 RESID 20 (Q): HA 4.450 4.450 4.614 -0.164 RESID 20 (Q): C 173.593 173.593 173.953 -0.360 RESID 20 (Q): CA 55.945 55.945 55.094 0.851 RESID 20 (Q): CB 31.989 31.989 32.874 -0.885 RESID 20 (Q): H 7.431 7.431 7.522 -0.091 RESID 21 (V): N 122.956 122.956 123.506 -0.550 RESID 21 (V): HA 4.719 4.719 4.268 0.451 RESID 21 (V): C 173.753 173.753 174.567 -0.814 RESID 21 (V): CA 61.319 61.319 61.881 -0.562 RESID 21 (V): CB 35.003 35.003 33.052 1.951 RESID 21 (V): H 8.317 8.317 8.469 -0.152 RESID 22 (D): N 129.722 129.722 127.292 2.430 RESID 22 (D): HA 4.754 4.754 5.188 -0.434 RESID 22 (D): C 176.114 176.114 176.838 -0.724 RESID 22 (D): CA 53.639 53.639 52.250 1.389 RESID 22 (D): CB 41.377 41.377 43.607 -2.230 RESID 22 (D): H 8.778 8.778 8.899 -0.121 RESID 23 (D): N 115.970 115.970 117.858 -1.888 RESID 23 (D): HA 4.634 4.634 4.444 0.190 RESID 23 (D): C 175.820 175.820 175.937 -0.117 RESID 23 (D): CA 56.327 56.327 57.153 -0.826 RESID 23 (D): CB 40.906 40.906 40.849 0.057 RESID 23 (D): H 8.049 8.049 8.718 -0.669 RESID 24 (T): N 97.756 97.756 107.503 -9.747 RESID 24 (T): HA 4.566 4.566 4.581 -0.015 RESID 24 (T): C 174.274 174.274 173.052 1.222 RESID 24 (T): CA 59.595 59.595 60.504 -0.909 RESID 24 (T): CB 71.670 71.670 68.599 3.071 RESID 24 (T): H 7.392 7.392 8.066 -0.674 RESID 25 (S): N 116.249 116.249 116.274 -0.025 RESID 25 (S): HA 5.440 5.440 5.453 -0.013 RESID 25 (S): C 171.891 171.891 172.387 -0.496 RESID 25 (S): CA 57.670 57.670 58.314 -0.644 RESID 25 (S): CB 67.439 67.439 66.285 1.154 RESID 25 (S): H 7.693 7.693 7.485 0.208 RESID 26 (I): N 118.594 118.594 124.056 -5.462 RESID 26 (I): HA 4.414 4.414 4.743 -0.329 RESID 26 (I): C 174.020 174.020 173.561 0.459 RESID 26 (I): CA 61.134 61.134 60.526 0.608 RESID 26 (I): CB 45.088 45.088 42.851 2.237 RESID 26 (I): H 8.141 8.141 8.705 -0.564 RESID 27 (V): N 126.778 126.778 126.064 0.714 RESID 27 (V): HA 4.973 4.973 5.172 -0.199 RESID 27 (V): C 175.692 175.692 174.817 0.875 RESID 27 (V): CA 61.449 61.449 59.789 1.660 RESID 27 (V): CB 33.813 33.813 33.505 0.308 RESID 27 (V): H 8.642 8.642 8.872 -0.230 RESID 28 (V): N 127.624 127.624 122.775 4.849 RESID 28 (V): HA 4.860 4.860 4.946 -0.086 RESID 28 (V): C 173.467 173.467 173.964 -0.497 RESID 28 (V): CA 60.454 60.454 59.033 1.421 RESID 28 (V): CB 34.952 34.952 35.162 -0.210 RESID 28 (V): H 8.656 8.656 8.932 -0.276 RESID 29 (R): N 123.905 123.905 125.218 -1.313 RESID 29 (R): HA 4.717 4.717 4.997 -0.280 RESID 29 (R): C 174.147 174.147 175.427 -1.280 RESID 29 (R): CA 54.866 54.866 54.243 0.623 RESID 29 (R): CB 34.191 34.191 32.736 1.454 RESID 29 (R): H 9.075 9.075 8.452 0.623 RESID 30 (W): N 116.284 116.284 123.804 -7.520 RESID 30 (W): HA 4.846 4.846 5.106 -0.260 RESID 30 (W): C 174.778 174.778 175.550 -0.772 RESID 30 (W): CA 57.535 57.535 54.762 2.773 RESID 30 (W): CB 30.298 30.298 30.816 -0.518 RESID 30 (W): H 7.512 7.512 7.948 -0.436 RESID 31 (S): HA 4.747 4.747 4.677 0.070 RESID 31 (S): C 172.773 172.773 174.267 -1.494 RESID 31 (S): CA 57.875 57.875 57.852 0.022 RESID 31 (S): CB 64.093 64.093 63.219 0.874 RESID 32 (R): N 122.062 122.062 125.925 -3.863 RESID 32 (R): HA 4.879 4.879 4.675 0.204 RESID 32 (R): C 175.788 175.788 175.196 0.592 RESID 32 (R): CA 55.285 55.285 56.071 -0.786 RESID 32 (R): CB 31.420 31.420 29.363 2.057 RESID 32 (R): H 8.337 8.337 8.234 0.103 RESID 33 (P): HA 4.476 4.476 4.569 -0.093 RESID 33 (P): C 175.739 175.739 176.595 -0.856 RESID 33 (P): CA 62.966 62.966 61.709 1.258 RESID 33 (P): CB 32.975 32.975 32.968 0.007 RESID 34 (Q): N 122.510 122.510 120.549 1.961 RESID 34 (Q): HA 4.154 4.154 4.226 -0.072 RESID 34 (Q): C 177.396 177.396 175.724 1.672 RESID 34 (Q): CA 57.503 57.503 56.755 0.748 RESID 34 (Q): CB 29.646 29.646 28.944 0.702 RESID 34 (Q): H 10.310 10.310 8.600 1.710 RESID 35 (A): N 123.797 123.797 124.560 -0.763 RESID 35 (A): HA 4.478 4.478 4.422 0.056 RESID 35 (A): C 174.959 174.959 175.716 -0.757 RESID 35 (A): CA 50.867 50.867 50.253 0.614 RESID 35 (A): CB 19.170 19.170 18.923 0.247 RESID 35 (A): H 8.725 8.725 7.843 0.882 RESID 36 (P): HA 4.583 4.583 4.517 0.066 RESID 36 (P): C 175.555 175.555 175.573 -0.018 RESID 36 (P): CA 63.002 63.002 62.859 0.143 RESID 36 (P): CB 29.975 29.975 31.422 -1.447 RESID 37 (I): N 114.656 114.656 118.932 -4.276 RESID 37 (I): HA 4.400 4.400 4.603 -0.203 RESID 37 (I): C 176.204 176.204 175.528 0.676 RESID 37 (I): CA 61.111 61.111 59.158 1.952 RESID 37 (I): CB 41.642 41.642 39.957 1.685 RESID 37 (I): H 7.946 7.946 7.820 0.126 RESID 38 (T): N 109.332 109.332 114.739 -5.407 RESID 38 (T): HA 4.576 4.576 4.643 -0.067 RESID 38 (T): C 175.325 175.325 175.512 -0.187 RESID 38 (T): CA 61.858 61.858 62.303 -0.445 RESID 38 (T): CB 69.971 69.971 70.121 -0.150 RESID 38 (T): H 9.767 9.767 8.891 0.876 RESID 39 (G): N 109.326 109.326 109.255 0.071 RESID 39 (G): C 169.390 169.390 171.945 -2.555 RESID 39 (G): CA 45.640 45.640 46.005 -0.365 RESID 39 (G): H 7.641 7.641 7.859 -0.218 RESID 40 (Y): N 113.638 113.638 118.240 -4.602 RESID 40 (Y): HA 5.352 5.352 5.687 -0.335 RESID 40 (Y): C 174.719 174.719 175.077 -0.358 RESID 40 (Y): CA 56.989 56.989 56.562 0.427 RESID 40 (Y): CB 43.319 43.319 42.906 0.413 RESID 40 (Y): H 8.470 8.470 8.720 -0.250 RESID 41 (R): N 125.140 125.140 121.795 3.345 RESID 41 (R): HA 5.282 5.282 5.457 -0.175 RESID 41 (R): C 173.714 173.714 175.133 -1.419 RESID 41 (R): CA 55.769 55.769 53.749 2.020 RESID 41 (R): CB 34.701 34.701 32.605 2.096 RESID 41 (R): H 9.148 9.148 8.943 0.205 RESID 42 (I): N 126.999 126.999 122.169 4.830 RESID 42 (I): HA 5.342 5.342 5.077 0.265 RESID 42 (I): C 174.706 174.706 174.995 -0.289 RESID 42 (I): CA 58.783 58.783 60.810 -2.027 RESID 42 (I): CB 40.394 40.394 40.775 -0.381 RESID 42 (I): H 9.237 9.237 8.859 0.378 RESID 43 (V): N 126.775 126.775 128.666 -1.891 RESID 43 (V): HA 5.348 5.348 4.904 0.444 RESID 43 (V): C 175.795 175.795 175.684 0.111 RESID 43 (V): CA 60.604 60.604 60.682 -0.078 RESID 43 (V): CB 35.179 35.179 32.535 2.644 RESID 43 (V): H 9.369 9.369 9.009 0.360 RESID 44 (Y): N 122.788 122.788 125.251 -2.463 RESID 44 (Y): HA 6.244 6.244 5.887 0.357 RESID 44 (Y): C 174.353 174.353 174.463 -0.110 RESID 44 (Y): CA 55.410 55.410 54.429 0.981 RESID 44 (Y): CB 43.350 43.350 40.299 3.051 RESID 44 (Y): H 9.253 9.253 8.852 0.401 RESID 45 (S): N 114.339 114.339 117.382 -3.043 RESID 45 (S): HA 5.208 5.208 4.976 0.232 RESID 45 (S): C 171.693 171.693 171.902 -0.209 RESID 45 (S): CA 55.870 55.870 54.841 1.029 RESID 45 (S): CB 65.646 65.646 65.599 0.047 RESID 45 (S): H 8.797 8.797 9.086 -0.289 RESID 46 (P): HA 4.386 4.386 4.808 -0.422 RESID 46 (P): C 177.666 177.666 176.962 0.704 RESID 46 (P): CA 62.692 62.692 62.400 0.292 RESID 46 (P): CB 32.017 32.017 31.817 0.199 RESID 47 (S): N 118.732 118.732 117.232 1.500 RESID 47 (S): HA 4.069 4.069 4.309 -0.240 RESID 47 (S): C 175.055 175.055 175.003 0.052 RESID 47 (S): CA 60.992 60.992 60.630 0.362 RESID 47 (S): CB 63.541 63.541 63.510 0.031 RESID 47 (S): H 8.648 8.648 8.489 0.159 RESID 48 (V): N 117.213 117.213 118.258 -1.045 RESID 48 (V): HA 4.082 4.082 4.059 0.023 RESID 48 (V): C 175.456 175.456 174.974 0.482 RESID 48 (V): CA 62.987 62.987 63.265 -0.278 RESID 48 (V): CB 32.869 32.869 33.019 -0.150 RESID 48 (V): H 7.640 7.640 7.929 -0.289 RESID 49 (E): N 119.528 119.528 118.790 0.738 RESID 49 (E): HA 4.148 4.148 4.329 -0.181 RESID 49 (E): C 176.081 176.081 174.770 1.311 RESID 49 (E): CA 57.174 57.174 56.386 0.788 RESID 49 (E): CB 30.168 30.168 31.902 -1.734 RESID 49 (E): H 8.150 8.150 7.790 0.360 RESID 50 (G): N 108.013 108.013 110.810 -2.797 RESID 50 (G): C 173.617 173.617 173.503 0.114 RESID 50 (G): CA 45.410 45.410 44.826 0.584 RESID 50 (G): H 8.144 8.144 8.119 0.025 RESID 51 (S): N 115.893 115.893 119.030 -3.137 RESID 51 (S): HA 4.604 4.604 4.676 -0.072 RESID 51 (S): CA 58.145 58.145 58.214 -0.069 RESID 51 (S): CB 64.429 64.429 64.034 0.395 RESID 51 (S): H 8.248 8.248 8.591 -0.343 RESID 52 (S): HA 4.795 4.795 5.315 -0.520 RESID 52 (S): C 173.840 173.840 173.642 0.198 RESID 52 (S): CA 58.319 58.319 57.466 0.853 RESID 52 (S): CB 65.231 65.231 65.058 0.173 RESID 53 (T): N 121.052 121.052 119.204 1.848 RESID 53 (T): HA 4.294 4.294 4.414 -0.120 RESID 53 (T): C 171.241 171.241 171.669 -0.428 RESID 53 (T): CA 62.799 62.799 61.687 1.112 RESID 53 (T): CB 70.995 70.995 72.432 -1.437 RESID 53 (T): H 8.344 8.344 8.556 -0.212 RESID 54 (E): N 125.190 125.190 124.554 0.636 RESID 54 (E): HA 5.614 5.614 5.527 0.087 RESID 54 (E): C 175.175 175.175 175.490 -0.315 RESID 54 (E): CA 54.512 54.512 54.406 0.106 RESID 54 (E): CB 33.671 33.671 31.565 2.106 RESID 54 (E): H 8.458 8.458 8.423 0.035 RESID 55 (L): N 125.745 125.745 126.171 -0.426 RESID 55 (L): HA 4.855 4.855 4.660 0.195 RESID 55 (L): C 175.121 175.121 175.274 -0.153 RESID 55 (L): CA 54.006 54.006 53.922 0.084 RESID 55 (L): CB 45.736 45.736 44.639 1.097 RESID 55 (L): H 9.755 9.755 8.705 1.050 RESID 56 (N): N 120.517 120.517 120.299 0.218 RESID 56 (N): HA 5.564 5.564 5.723 -0.159 RESID 56 (N): C 174.180 174.180 174.160 0.020 RESID 56 (N): CA 53.275 53.275 52.151 1.125 RESID 56 (N): CB 41.451 41.451 40.016 1.435 RESID 56 (N): H 8.727 8.727 8.499 0.228 RESID 57 (L): N 123.534 123.534 126.410 -2.876 RESID 57 (L): HA 5.135 5.135 5.035 0.100 RESID 57 (L): C 174.960 174.960 175.129 -0.169 RESID 57 (L): CA 52.125 52.125 51.557 0.568 RESID 57 (L): CB 44.808 44.808 44.067 0.741 RESID 57 (L): H 9.075 9.075 8.673 0.402 RESID 58 (P): HA 5.055 5.055 4.559 0.496 RESID 58 (P): C 176.897 176.897 178.469 -1.572 RESID 58 (P): CA 62.590 62.590 62.680 -0.090 RESID 58 (P): CB 33.867 33.867 32.136 1.732 RESID 59 (E): N 117.522 117.522 120.569 -3.047 RESID 59 (E): HA 3.981 3.981 4.108 -0.127 RESID 59 (E): C 175.246 175.246 176.871 -1.625 RESID 59 (E): CA 58.905 58.905 59.935 -1.030 RESID 59 (E): CB 28.924 28.924 28.951 -0.028 RESID 59 (E): H 8.905 8.905 8.745 0.160 RESID 60 (T): N 106.153 106.153 111.956 -5.803 RESID 60 (T): HA 4.155 4.155 4.443 -0.288 RESID 60 (T): C 175.087 175.087 173.383 1.704 RESID 60 (T): CA 61.646 61.646 60.446 1.200 RESID 60 (T): CB 69.638 69.638 68.127 1.511 RESID 60 (T): H 7.056 7.056 7.807 -0.751 RESID 61 (A): N 125.590 125.590 124.065 1.525 RESID 61 (A): HA 4.350 4.350 4.353 -0.003 RESID 61 (A): C 176.988 176.988 175.808 1.180 RESID 61 (A): CA 53.470 53.470 51.875 1.595 RESID 61 (A): CB 21.224 21.224 19.781 1.443 RESID 61 (A): H 7.808 7.808 8.356 -0.548 RESID 62 (N): HA 3.663 3.663 3.579 0.084 RESID 62 (N): C 171.666 171.666 172.679 -1.013 RESID 62 (N): CA 52.178 52.178 52.260 -0.082 RESID 62 (N): CB 39.676 39.676 39.997 -0.321 RESID 63 (S): N 109.802 109.802 114.874 -5.072 RESID 63 (S): HA 4.341 4.341 4.629 -0.288 RESID 63 (S): C 172.378 172.378 172.667 -0.289 RESID 63 (S): CA 56.541 56.541 57.348 -0.807 RESID 63 (S): CB 65.498 65.498 65.818 -0.320 RESID 63 (S): H 6.764 6.764 6.770 -0.006 RESID 64 (V): N 117.873 117.873 122.946 -5.073 RESID 64 (V): HA 4.440 4.440 4.520 -0.080 RESID 64 (V): C 171.395 171.395 174.170 -2.775 RESID 64 (V): CA 60.744 60.744 59.397 1.347 RESID 64 (V): CB 35.091 35.091 34.599 0.492 RESID 64 (V): H 8.793 8.793 8.835 -0.042 RESID 65 (T): N 123.328 123.328 124.825 -1.497 RESID 65 (T): HA 4.703 4.703 4.519 0.184 RESID 65 (T): C 173.608 173.608 174.045 -0.437 RESID 65 (T): CA 62.094 62.094 62.028 0.067 RESID 65 (T): CB 69.754 69.754 68.740 1.014 RESID 65 (T): H 8.377 8.377 8.503 -0.126 RESID 66 (L): N 130.029 130.029 127.330 2.699 RESID 66 (L): HA 4.351 4.351 4.241 0.110 RESID 66 (L): C 174.738 174.738 176.098 -1.360 RESID 66 (L): CA 53.558 53.558 54.467 -0.909 RESID 66 (L): CB 41.206 41.206 42.213 -1.007 RESID 66 (L): H 9.232 9.232 8.607 0.625 RESID 67 (S): N 117.107 117.107 115.524 1.583 RESID 67 (S): HA 4.936 4.936 5.063 -0.127 RESID 67 (S): C 172.509 172.509 173.945 -1.436 RESID 67 (S): CA 57.340 57.340 56.691 0.649 RESID 67 (S): CB 66.115 66.115 65.248 0.867 RESID 67 (S): H 8.174 8.174 8.358 -0.184 RESID 68 (D): N 116.924 116.924 119.097 -2.173 RESID 68 (D): HA 4.354 4.354 4.277 0.077 RESID 68 (D): C 175.654 175.654 175.424 0.230 RESID 68 (D): CA 55.602 55.602 55.650 -0.048 RESID 68 (D): CB 39.714 39.714 39.870 -0.156 RESID 68 (D): H 9.003 9.003 8.338 0.665 RESID 69 (L): N 116.713 116.713 117.043 -0.330 RESID 69 (L): HA 4.336 4.336 4.281 0.055 RESID 69 (L): C 175.793 175.793 176.934 -1.141 RESID 69 (L): CA 53.547 53.547 55.258 -1.711 RESID 69 (L): CB 41.034 41.034 42.403 -1.369 RESID 69 (L): H 8.605 8.605 6.971 1.634 RESID 70 (Q): N 118.301 118.301 118.500 -0.199 RESID 70 (Q): HA 4.766 4.766 4.771 -0.005 RESID 70 (Q): C 174.178 174.178 173.874 0.304 RESID 70 (Q): CA 52.948 52.948 52.384 0.564 RESID 70 (Q): CB 30.626 30.626 31.914 -1.288 RESID 70 (Q): H 8.288 8.288 8.599 -0.311 RESID 71 (P): HA 5.252 5.252 4.244 1.008 RESID 71 (P): C 177.837 177.837 177.432 0.405 RESID 71 (P): CA 63.098 63.098 63.936 -0.838 RESID 71 (P): CB 33.393 33.393 31.539 1.854 RESID 72 (G): N 111.077 111.077 111.913 -0.836 RESID 72 (G): C 174.621 174.621 173.395 1.226 RESID 72 (G): CA 47.226 47.226 45.253 1.973 RESID 72 (G): H 7.348 7.348 8.480 -1.132 RESID 73 (V): N 120.434 120.434 118.915 1.519 RESID 73 (V): HA 4.112 4.112 4.347 -0.235 RESID 73 (V): C 173.963 173.963 174.583 -0.620 RESID 73 (V): CA 61.694 61.694 60.933 0.761 RESID 73 (V): CB 35.423 35.423 35.293 0.130 RESID 73 (V): H 7.670 7.670 8.357 -0.687 RESID 74 (Q): N 123.606 123.606 124.954 -1.348 RESID 74 (Q): HA 4.207 4.207 4.563 -0.356 RESID 74 (Q): C 174.283 174.283 174.533 -0.250 RESID 74 (Q): CA 56.505 56.505 54.924 1.581 RESID 74 (Q): CB 30.475 30.475 29.202 1.273 RESID 74 (Q): H 8.263 8.263 8.669 -0.406 RESID 75 (Y): N 127.153 127.153 126.134 1.019 RESID 75 (Y): HA 4.740 4.740 4.662 0.078 RESID 75 (Y): C 174.412 174.412 174.606 -0.194 RESID 75 (Y): CA 59.183 59.183 57.128 2.055 RESID 75 (Y): CB 40.881 40.881 40.574 0.307 RESID 75 (Y): H 8.916 8.916 8.965 -0.049 RESID 76 (N): N 120.363 120.363 124.580 -4.217 RESID 76 (N): HA 5.193 5.193 4.906 0.287 RESID 76 (N): C 174.903 174.903 174.507 0.396 RESID 76 (N): CA 52.839 52.839 53.743 -0.904 RESID 76 (N): CB 40.339 40.339 38.839 1.500 RESID 76 (N): H 9.014 9.014 8.907 0.107 RESID 77 (I): N 127.376 127.376 127.646 -0.270 RESID 77 (I): HA 4.648 4.648 4.408 0.240 RESID 77 (I): C 173.510 173.510 175.226 -1.716 RESID 77 (I): CA 61.356 61.356 61.279 0.077 RESID 77 (I): CB 40.911 40.911 38.220 2.691 RESID 77 (I): H 9.466 9.466 9.041 0.425 RESID 78 (T): N 124.282 124.282 126.521 -2.239 RESID 78 (T): HA 5.117 5.117 5.443 -0.326 RESID 78 (T): C 173.140 173.140 173.650 -0.510 RESID 78 (T): CA 61.961 61.961 60.849 1.112 RESID 78 (T): CB 70.244 70.244 69.999 0.245 RESID 78 (T): H 9.535 9.535 8.815 0.720 RESID 79 (I): N 125.033 125.033 125.687 -0.654 RESID 79 (I): HA 4.591 4.591 4.184 0.407 RESID 79 (I): C 173.827 173.827 174.661 -0.834 RESID 79 (I): CA 60.748 60.748 58.168 2.580 RESID 79 (I): CB 41.270 41.270 38.209 3.061 RESID 79 (I): H 8.974 8.974 8.355 0.619 RESID 80 (Y): N 122.647 122.647 124.406 -1.759 RESID 80 (Y): HA 4.519 4.519 4.616 -0.097 RESID 80 (Y): C 177.072 177.072 174.134 2.938 RESID 80 (Y): CA 56.401 56.401 55.900 0.501 RESID 80 (Y): CB 40.900 40.900 40.170 0.730 RESID 80 (Y): H 9.137 9.137 8.878 0.259 RESID 81 (A): N 124.412 124.412 127.492 -3.080 RESID 81 (A): HA 4.753 4.753 3.494 1.259 RESID 81 (A): C 175.811 175.811 175.529 0.282 RESID 81 (A): CA 51.657 51.657 50.739 0.918 RESID 81 (A): CB 21.316 21.316 18.678 2.638 RESID 81 (A): H 8.764 8.764 8.811 -0.047 RESID 82 (V): N 120.278 120.278 124.212 -3.934 RESID 82 (V): HA 4.613 4.613 4.284 0.329 RESID 82 (V): C 174.662 174.662 174.339 0.323 RESID 82 (V): CA 61.179 61.179 60.582 0.597 RESID 82 (V): CB 34.671 34.671 34.346 0.325 RESID 82 (V): H 8.276 8.276 8.566 -0.290 RESID 83 (E): N 127.125 127.125 127.176 -0.051 RESID 83 (E): HA 4.537 4.537 4.633 -0.096 RESID 83 (E): C 175.133 175.133 175.783 -0.650 RESID 83 (E): CA 56.000 56.000 53.859 2.141 RESID 83 (E): CB 31.716 31.716 32.394 -0.678 RESID 83 (E): H 8.849 8.849 8.631 0.218 RESID 84 (E): N 125.009 125.009 121.338 3.671 RESID 84 (E): HA 3.682 3.682 4.059 -0.377 RESID 84 (E): C 174.988 174.988 177.422 -2.434 RESID 84 (E): CA 59.362 59.362 58.797 0.565 RESID 84 (E): CB 27.722 27.722 30.008 -2.286 RESID 84 (E): H 8.952 8.952 8.899 0.053 RESID 85 (N): N 119.010 119.010 114.336 4.674 RESID 85 (N): HA 4.706 4.706 4.831 -0.125 RESID 85 (N): C 174.499 174.499 174.325 0.174 RESID 85 (N): CA 53.953 53.953 53.170 0.783 RESID 85 (N): CB 39.030 39.030 40.454 -1.424 RESID 85 (N): H 8.412 8.412 8.654 -0.242 RESID 86 (Q): N 119.080 119.080 117.796 1.284 RESID 86 (Q): HA 4.604 4.604 4.629 -0.025 RESID 86 (Q): C 174.270 174.270 173.669 0.601 RESID 86 (Q): CA 55.292 55.292 54.050 1.242 RESID 86 (Q): CB 32.011 32.011 33.035 -1.024 RESID 86 (Q): H 8.086 8.086 7.419 0.667 RESID 87 (E): N 120.589 120.589 119.706 0.883 RESID 87 (E): HA 5.214 5.214 4.757 0.457 RESID 87 (E): C 176.092 176.092 175.594 0.498 RESID 87 (E): CA 54.722 54.722 55.296 -0.574 RESID 87 (E): CB 33.715 33.715 33.333 0.382 RESID 87 (E): H 8.498 8.498 8.618 -0.120 RESID 88 (S): N 116.013 116.013 120.927 -4.914 RESID 88 (S): HA 4.547 4.547 4.669 -0.122 RESID 88 (S): C 175.202 175.202 175.298 -0.096 RESID 88 (S): CA 58.211 58.211 58.852 -0.641 RESID 88 (S): CB 66.959 66.959 64.256 2.703 RESID 88 (S): H 8.954 8.954 8.802 0.152 RESID 89 (T): N 114.798 114.798 115.473 -0.675 RESID 89 (T): HA 4.520 4.520 4.330 0.190 RESID 89 (T): C 173.754 173.754 173.149 0.605 RESID 89 (T): CA 61.673 61.673 61.602 0.071 RESID 89 (T): CB 69.286 69.286 68.117 1.169 RESID 89 (T): H 8.559 8.559 8.256 0.303 RESID 90 (P): HA 4.155 4.155 4.542 -0.387 RESID 90 (P): C 177.970 177.970 176.141 1.829 RESID 90 (P): CA 62.725 62.725 61.724 1.001 RESID 90 (P): CB 32.403 32.403 32.885 -0.482 RESID 91 (V): N 120.679 120.679 124.539 -3.860 RESID 91 (V): HA 4.277 4.277 4.017 0.260 RESID 91 (V): C 173.958 173.958 174.918 -0.960 RESID 91 (V): CA 61.598 61.598 62.531 -0.933 RESID 91 (V): CB 33.947 33.947 32.801 1.146 RESID 91 (V): H 8.189 8.189 8.532 -0.343 RESID 92 (V): N 125.593 125.593 127.716 -2.123 RESID 92 (V): HA 5.007 5.007 4.691 0.316 RESID 92 (V): C 176.045 176.045 175.212 0.833 RESID 92 (V): CA 61.361 61.361 61.192 0.169 RESID 92 (V): CB 34.134 34.134 32.306 1.828 RESID 92 (V): H 8.300 8.300 8.346 -0.046 RESID 93 (I): N 127.733 127.733 124.100 3.633 RESID 93 (I): HA 4.416 4.416 4.691 -0.275 RESID 93 (I): C 174.071 174.071 174.298 -0.227 RESID 93 (I): CA 59.838 59.838 59.681 0.157 RESID 93 (I): CB 42.232 42.232 39.930 2.302 RESID 93 (I): H 9.471 9.471 9.038 0.433 RESID 94 (Q): N 123.610 123.610 126.998 -3.388 RESID 94 (Q): HA 5.541 5.541 5.023 0.518 RESID 94 (Q): C 175.328 175.328 175.171 0.157 RESID 94 (Q): CA 54.582 54.582 54.667 -0.085 RESID 94 (Q): CB 32.029 32.029 30.337 1.692 RESID 94 (Q): H 8.522 8.522 8.626 -0.104 RESID 95 (Q): N 123.044 123.044 123.250 -0.206 RESID 95 (Q): HA 4.510 4.510 4.628 -0.118 RESID 95 (Q): C 173.530 173.530 174.372 -0.842 RESID 95 (Q): CA 54.922 54.922 54.718 0.204 RESID 95 (Q): CB 32.523 32.523 32.876 -0.353 RESID 95 (Q): H 8.893 8.893 8.933 -0.040 RESID 96 (E): N 128.881 128.881 126.264 2.617 RESID 96 (E): HA 5.743 5.743 4.889 0.854 RESID 96 (E): C 178.926 178.926 176.681 2.245 RESID 96 (E): CA 54.819 54.819 55.112 -0.293 RESID 96 (E): CB 31.525 31.525 30.837 0.688 RESID 96 (E): H 8.913 8.913 8.679 0.234 RESID 97 (T): N 116.022 116.022 119.727 -3.705 RESID 97 (T): HA 4.344 4.344 4.463 -0.119 RESID 97 (T): C 176.660 176.660 175.705 0.955 RESID 97 (T): CA 61.453 61.453 63.072 -1.619 RESID 97 (T): CB 69.742 69.742 69.294 0.448 RESID 97 (T): H 8.740 8.740 8.890 -0.150 RESID 98 (T): N 110.068 110.068 121.593 -11.525 RESID 98 (T): HA 4.270 4.270 4.179 0.091 RESID 98 (T): C 173.859 173.859 175.248 -1.389 RESID 98 (T): CA 62.659 62.659 64.475 -1.816 RESID 98 (T): CB 69.654 69.654 69.173 0.481 RESID 98 (T): H 7.287 7.287 8.650 -1.363 RESID 99 (G): N 103.540 103.540 108.442 -4.902 RESID 99 (G): C 174.225 174.225 172.624 1.601 RESID 99 (G): CA 44.955 44.955 44.163 0.792 RESID 99 (G): H 8.033 8.033 7.207 0.826 RESID 100 (T): N 114.887 114.887 116.384 -1.497 RESID 100 (T): HA 4.623 4.623 4.673 -0.050 RESID 100 (T): C 172.336 172.336 173.994 -1.658 RESID 100 (T): CA 59.775 59.775 61.492 -1.717 RESID 100 (T): CB 70.644 70.644 68.594 2.050 RESID 100 (T): H 8.055 8.055 8.193 -0.138 RESID 101 (P): HA 4.499 4.499 4.561 -0.062 RESID 101 (P): C 177.344 177.344 176.582 0.762 RESID 101 (P): CA 63.108 63.108 63.163 -0.056 RESID 101 (P): CB 32.286 32.286 30.437 1.849 RESID 102 (R): N 122.476 122.476 122.688 -0.212 RESID 102 (R): HA 4.314 4.314 4.167 0.147 RESID 102 (R): C 176.790 176.790 176.662 0.128 RESID 102 (R): CA 56.404 56.404 57.258 -0.854 RESID 102 (R): CB 31.265 31.265 30.870 0.394 RESID 102 (R): H 8.771 8.771 8.335 0.436 RESID 103 (S): HA 4.523 4.523 4.233 0.290 RESID 103 (S): CA 58.311 58.311 58.423 -0.112 RESID 103 (S): CB 64.168 64.168 62.389 1.779 RESID 104 (D): N 122.461 122.461 121.477 0.984 RESID 104 (D): HA 4.648 4.648 4.664 -0.016 RESID 104 (D): CA 54.566 54.566 54.714 -0.148 RESID 104 (D): CB 41.383 41.383 41.692 -0.309 RESID 104 (D): H 8.418 8.418 8.340 0.078 RESID 105 (G): N 109.250 109.250 108.438 0.812 RESID 105 (G): C 173.987 173.987 174.444 -0.457 RESID 105 (G): CA 45.773 45.773 44.743 1.030 RESID 105 (G): H 8.390 8.390 7.727 0.663 N HA C CA CB H RESID 7 (T): ----- 0.075 ----- -0.834 1.353 ----- RESID 8 (T): -5.688 0.163 0.049 -1.501 0.866 0.317 RESID 9 (A): -1.182 -0.390 -0.786 1.292 -0.358 -0.048 RESID 10 (P): ----- -0.378 -0.373 0.558 -1.332 ----- RESID 11 (D): -3.659 -0.330 -1.965 -0.249 -3.629 0.710 RESID 12 (A): -4.673 -0.048 0.430 -0.115 -0.574 0.060 RESID 13 (P): ----- -0.397 ----- -0.545 0.439 ----- RESID 14 (P): ----- 0.179 -0.204 0.029 0.218 ----- RESID 15 (D): -4.487 0.103 -2.143 -0.482 0.808 -0.067 RESID 16 (P): ----- 0.751 0.967 0.546 -1.387 ----- RESID 17 (T): -0.145 -0.034 -1.449 -0.251 1.825 0.767 RESID 18 (V): -3.425 0.198 -0.408 -0.285 -0.164 -0.118 RESID 19 (D): 1.599 0.068 -0.083 0.082 2.017 0.114 RESID 20 (Q): -2.809 -0.164 -0.360 0.851 -0.885 -0.091 RESID 21 (V): -0.550 0.451 -0.814 -0.562 1.951 -0.152 RESID 22 (D): 2.430 -0.434 -0.724 1.389 -2.230 -0.121 RESID 23 (D): -1.888 0.190 -0.117 -0.826 0.057 -0.669 RESID 24 (T): -9.747 -0.015 1.222 -0.909 3.071 -0.674 RESID 25 (S): -0.025 -0.013 -0.496 -0.644 1.154 0.208 RESID 26 (I): -5.462 -0.329 0.459 0.608 2.237 -0.564 RESID 27 (V): 0.714 -0.199 0.875 1.660 0.308 -0.230 RESID 28 (V): 4.849 -0.086 -0.497 1.421 -0.210 -0.276 RESID 29 (R): -1.313 -0.280 -1.280 0.623 1.454 0.623 RESID 30 (W): -7.520 -0.260 -0.772 2.773 -0.518 -0.436 RESID 31 (S): ----- 0.070 -1.494 0.022 0.874 ----- RESID 32 (R): -3.863 0.204 0.592 -0.786 2.057 0.103 RESID 33 (P): ----- -0.093 -0.856 1.258 0.007 ----- RESID 34 (Q): 1.961 -0.072 1.672 0.748 0.702 1.710 RESID 35 (A): -0.763 0.056 -0.757 0.614 0.247 0.882 RESID 36 (P): ----- 0.066 -0.018 0.143 -1.447 ----- RESID 37 (I): -4.276 -0.203 0.676 1.952 1.685 0.126 RESID 38 (T): -5.407 -0.067 -0.187 -0.445 -0.150 0.876 RESID 39 (G): 0.071 ----- -2.555 -0.365 ----- -0.218 RESID 40 (Y): -4.602 -0.335 -0.358 0.427 0.413 -0.250 RESID 41 (R): 3.345 -0.175 -1.419 2.020 2.096 0.205 RESID 42 (I): 4.830 0.265 -0.289 -2.027 -0.381 0.378 RESID 43 (V): -1.891 0.444 0.111 -0.078 2.644 0.360 RESID 44 (Y): -2.463 0.357 -0.110 0.981 3.051 0.401 RESID 45 (S): -3.043 0.232 -0.209 1.029 0.047 -0.289 RESID 46 (P): ----- -0.422 0.704 0.292 0.199 ----- RESID 47 (S): 1.500 -0.240 0.052 0.362 0.031 0.159 RESID 48 (V): -1.045 0.023 0.482 -0.278 -0.150 -0.289 RESID 49 (E): 0.738 -0.181 1.311 0.788 -1.734 0.360 RESID 50 (G): -2.797 ----- 0.114 0.584 ----- 0.025 RESID 51 (S): -3.137 -0.072 ----- -0.069 0.395 -0.343 RESID 52 (S): ----- -0.520 0.198 0.853 0.173 ----- RESID 53 (T): 1.848 -0.120 -0.428 1.112 -1.437 -0.212 RESID 54 (E): 0.636 0.087 -0.315 0.106 2.106 0.035 RESID 55 (L): -0.426 0.195 -0.153 0.084 1.097 1.050 RESID 56 (N): 0.218 -0.159 0.020 1.125 1.435 0.228 RESID 57 (L): -2.876 0.100 -0.169 0.568 0.741 0.402 RESID 58 (P): ----- 0.496 -1.572 -0.090 1.732 ----- RESID 59 (E): -3.047 -0.127 -1.625 -1.030 -0.028 0.160 RESID 60 (T): -5.803 -0.288 1.704 1.200 1.511 -0.751 RESID 61 (A): 1.525 -0.003 1.180 1.595 1.443 -0.548 RESID 62 (N): ----- 0.084 -1.013 -0.082 -0.321 ----- RESID 63 (S): -5.072 -0.288 -0.289 -0.807 -0.320 -0.006 RESID 64 (V): -5.073 -0.080 -2.775 1.347 0.492 -0.042 RESID 65 (T): -1.497 0.184 -0.437 0.067 1.014 -0.126 RESID 66 (L): 2.699 0.110 -1.360 -0.909 -1.007 0.625 RESID 67 (S): 1.583 -0.127 -1.436 0.649 0.867 -0.184 RESID 68 (D): -2.173 0.077 0.230 -0.048 -0.156 0.665 RESID 69 (L): -0.330 0.055 -1.141 -1.711 -1.369 1.634 RESID 70 (Q): -0.199 -0.005 0.304 0.564 -1.288 -0.311 RESID 71 (P): ----- 1.008 0.405 -0.838 1.854 ----- RESID 72 (G): -0.836 ----- 1.226 1.973 ----- -1.132 RESID 73 (V): 1.519 -0.235 -0.620 0.761 0.130 -0.687 RESID 74 (Q): -1.348 -0.356 -0.250 1.581 1.273 -0.406 RESID 75 (Y): 1.019 0.078 -0.194 2.055 0.307 -0.049 RESID 76 (N): -4.217 0.287 0.396 -0.904 1.500 0.107 RESID 77 (I): -0.270 0.240 -1.716 0.077 2.691 0.425 RESID 78 (T): -2.239 -0.326 -0.510 1.112 0.245 0.720 RESID 79 (I): -0.654 0.407 -0.834 2.580 3.061 0.619 RESID 80 (Y): -1.759 -0.097 2.938 0.501 0.730 0.259 RESID 81 (A): -3.080 1.259 0.282 0.918 2.638 -0.047 RESID 82 (V): -3.934 0.329 0.323 0.597 0.325 -0.290 RESID 83 (E): -0.051 -0.096 -0.650 2.141 -0.678 0.218 RESID 84 (E): 3.671 -0.377 -2.434 0.565 -2.286 0.053 RESID 85 (N): 4.674 -0.125 0.174 0.783 -1.424 -0.242 RESID 86 (Q): 1.284 -0.025 0.601 1.242 -1.024 0.667 RESID 87 (E): 0.883 0.457 0.498 -0.574 0.382 -0.120 RESID 88 (S): -4.914 -0.122 -0.096 -0.641 2.703 0.152 RESID 89 (T): -0.675 0.190 0.605 0.071 1.169 0.303 RESID 90 (P): ----- -0.387 1.829 1.001 -0.482 ----- RESID 91 (V): -3.860 0.260 -0.960 -0.933 1.146 -0.343 RESID 92 (V): -2.123 0.316 0.833 0.169 1.828 -0.046 RESID 93 (I): 3.633 -0.275 -0.227 0.157 2.302 0.433 RESID 94 (Q): -3.388 0.518 0.157 -0.085 1.692 -0.104 RESID 95 (Q): -0.206 -0.118 -0.842 0.204 -0.353 -0.040 RESID 96 (E): 2.617 0.854 2.245 -0.293 0.688 0.234 RESID 97 (T): -3.705 -0.119 0.955 -1.619 0.448 -0.150 RESID 98 (T): -11.525 0.091 -1.389 -1.816 0.481 -1.363 RESID 99 (G): -4.902 ----- 1.601 0.792 ----- 0.826 RESID 100 (T): -1.497 -0.050 -1.658 -1.717 2.050 -0.138 RESID 101 (P): ----- -0.062 0.762 -0.056 1.849 ----- RESID 102 (R): -0.212 0.147 0.128 -0.854 0.394 0.436 RESID 103 (S): ----- 0.290 ----- -0.112 1.779 ----- RESID 104 (D): 0.984 -0.016 ----- -0.148 -0.309 0.078 RESID 105 (G): 0.812 ----- -0.457 1.030 ----- 0.663 DATA CS_STAT_INFO N RMS: 3.405 ppm Count: 83 Average Difference: 1.399 +/- 3.123 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 105 Average Difference: -0.018 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 1.051 ppm Count: 94 Average Difference: 0.180 +/- 1.041 ppm DATA CS_STAT_INFO CA RMS: 1.012 ppm Count: 100 Average Difference: -0.254 +/- 0.984 ppm DATA CS_STAT_INFO CB RMS: 1.417 ppm Count: 95 Average Difference: -0.545 +/- 1.314 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 83 Average Difference: -0.087 +/- 0.512 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.623 4.623 4.560 0.063 RESID 3 (H): CA 56.936 56.936 57.237 -0.301 RESID 3 (H): CB 31.271 31.271 30.395 0.876 RESID 7 (T): HA 4.470 4.470 4.332 0.138 RESID 7 (T): CA 61.923 61.923 62.307 -0.384 RESID 7 (T): CB 70.142 70.142 68.271 1.871 RESID 8 (T): N 116.706 116.706 122.459 -5.753 RESID 8 (T): HA 4.371 4.371 4.223 0.148 RESID 8 (T): C 173.590 173.590 174.738 -1.148 RESID 8 (T): CA 61.606 61.606 62.968 -1.362 RESID 8 (T): CB 70.303 70.303 69.448 0.855 RESID 8 (T): H 8.238 8.238 7.750 0.488 RESID 9 (A): N 127.030 127.030 128.250 -1.220 RESID 9 (A): HA 4.293 4.293 4.154 0.139 RESID 9 (A): C 175.005 175.005 175.067 -0.062 RESID 9 (A): CA 50.813 50.813 51.646 -0.833 RESID 9 (A): CB 18.430 18.430 17.479 0.952 RESID 9 (A): H 8.220 8.220 8.261 -0.041 RESID 10 (P): HA 4.329 4.329 4.491 -0.162 RESID 10 (P): C 175.138 175.138 175.780 -0.642 RESID 10 (P): CA 62.797 62.797 62.180 0.617 RESID 10 (P): CB 31.837 31.837 32.666 -0.829 RESID 11 (D): N 116.244 116.244 118.892 -2.648 RESID 11 (D): HA 4.410 4.410 4.621 -0.211 RESID 11 (D): C 174.009 174.009 176.313 -2.304 RESID 11 (D): CA 53.383 53.383 54.414 -1.031 RESID 11 (D): CB 39.829 39.829 42.227 -2.398 RESID 11 (D): H 9.038 9.038 8.424 0.614 RESID 12 (A): N 120.012 120.012 123.095 -3.083 RESID 12 (A): HA 4.467 4.467 4.692 -0.225 RESID 12 (A): C 175.669 175.669 174.947 0.722 RESID 12 (A): CA 50.240 50.240 49.322 0.918 RESID 12 (A): CB 17.910 17.910 18.735 -0.825 RESID 12 (A): H 7.944 7.944 8.302 -0.358 RESID 13 (P): HA 4.489 4.489 5.000 -0.511 RESID 13 (P): CA 61.325 61.325 61.454 -0.129 RESID 13 (P): CB 31.829 31.829 31.431 0.398 RESID 14 (P): HA 4.486 4.486 4.395 0.091 RESID 14 (P): C 175.966 175.966 176.717 -0.751 RESID 14 (P): CA 62.995 62.995 62.418 0.577 RESID 14 (P): CB 32.629 32.629 32.313 0.316 RESID 15 (D): N 117.405 117.405 118.054 -0.649 RESID 15 (D): HA 4.558 4.558 4.457 0.101 RESID 15 (D): C 173.011 173.011 174.710 -1.699 RESID 15 (D): CA 54.230 54.230 53.648 0.583 RESID 15 (D): CB 41.322 41.322 39.875 1.447 RESID 15 (D): H 8.470 8.470 8.444 0.026 RESID 16 (P): HA 5.352 5.352 4.738 0.614 RESID 16 (P): C 177.534 177.534 176.317 1.217 RESID 16 (P): CA 63.604 63.604 62.947 0.657 RESID 16 (P): CB 31.484 31.484 33.164 -1.680 RESID 17 (T): N 117.955 117.955 118.074 -0.119 RESID 17 (T): HA 4.563 4.563 4.596 -0.033 RESID 17 (T): C 172.578 172.578 174.253 -1.675 RESID 17 (T): CA 61.093 61.093 61.588 -0.495 RESID 17 (T): CB 72.478 72.478 70.948 1.530 RESID 17 (T): H 9.415 9.415 8.645 0.770 RESID 18 (V): N 124.494 124.494 128.219 -3.725 RESID 18 (V): HA 4.372 4.372 4.245 0.127 RESID 18 (V): C 175.392 175.392 175.678 -0.286 RESID 18 (V): CA 62.850 62.850 62.868 -0.018 RESID 18 (V): CB 32.074 32.074 32.456 -0.382 RESID 18 (V): H 8.645 8.645 8.762 -0.117 RESID 19 (D): N 129.904 129.904 128.156 1.748 RESID 19 (D): HA 4.723 4.723 4.581 0.142 RESID 19 (D): C 175.427 175.427 175.710 -0.283 RESID 19 (D): CA 54.903 54.903 55.579 -0.676 RESID 19 (D): CB 44.271 44.271 42.050 2.221 RESID 19 (D): H 8.805 8.805 8.681 0.124 RESID 20 (Q): N 115.835 115.835 117.885 -2.050 RESID 20 (Q): HA 4.450 4.450 4.667 -0.217 RESID 20 (Q): C 173.593 173.593 173.953 -0.360 RESID 20 (Q): CA 55.945 55.945 54.815 1.131 RESID 20 (Q): CB 31.989 31.989 33.092 -1.103 RESID 20 (Q): H 7.431 7.431 7.767 -0.336 RESID 21 (V): N 122.956 122.956 117.172 5.784 RESID 21 (V): HA 4.719 4.719 4.658 0.061 RESID 21 (V): C 173.753 173.753 174.222 -0.469 RESID 21 (V): CA 61.319 61.319 59.955 1.364 RESID 21 (V): CB 35.003 35.003 33.835 1.168 RESID 21 (V): H 8.317 8.317 8.408 -0.091 RESID 22 (D): N 129.722 129.722 126.788 2.934 RESID 22 (D): HA 4.754 4.754 5.186 -0.432 RESID 22 (D): C 176.114 176.114 176.859 -0.745 RESID 22 (D): CA 53.639 53.639 52.485 1.154 RESID 22 (D): CB 41.377 41.377 44.696 -3.319 RESID 22 (D): H 8.778 8.778 8.737 0.041 RESID 23 (D): N 115.970 115.970 118.849 -2.879 RESID 23 (D): HA 4.634 4.634 4.408 0.226 RESID 23 (D): C 175.820 175.820 176.069 -0.249 RESID 23 (D): CA 56.327 56.327 57.250 -0.923 RESID 23 (D): CB 40.906 40.906 40.884 0.022 RESID 23 (D): H 8.049 8.049 8.659 -0.610 RESID 24 (T): N 97.756 97.756 107.370 -9.614 RESID 24 (T): HA 4.566 4.566 4.604 -0.038 RESID 24 (T): C 174.274 174.274 173.296 0.978 RESID 24 (T): CA 59.595 59.595 59.810 -0.215 RESID 24 (T): CB 71.670 71.670 68.186 3.484 RESID 24 (T): H 7.392 7.392 8.013 -0.621 RESID 25 (S): N 116.249 116.249 115.195 1.054 RESID 25 (S): HA 5.440 5.440 5.315 0.125 RESID 25 (S): C 171.891 171.891 171.931 -0.040 RESID 25 (S): CA 57.670 57.670 58.102 -0.432 RESID 25 (S): CB 67.439 67.439 65.807 1.632 RESID 25 (S): H 7.693 7.693 7.327 0.366 RESID 26 (I): N 118.594 118.594 121.939 -3.345 RESID 26 (I): HA 4.414 4.414 4.852 -0.438 RESID 26 (I): C 174.020 174.020 173.757 0.263 RESID 26 (I): CA 61.134 61.134 60.676 0.458 RESID 26 (I): CB 45.088 45.088 42.890 2.198 RESID 26 (I): H 8.141 8.141 8.709 -0.568 RESID 27 (V): N 126.778 126.778 125.703 1.075 RESID 27 (V): HA 4.973 4.973 5.148 -0.175 RESID 27 (V): C 175.692 175.692 174.647 1.045 RESID 27 (V): CA 61.449 61.449 60.465 0.984 RESID 27 (V): CB 33.813 33.813 33.800 0.013 RESID 27 (V): H 8.642 8.642 8.763 -0.121 RESID 28 (V): N 127.624 127.624 124.079 3.545 RESID 28 (V): HA 4.860 4.860 4.917 -0.057 RESID 28 (V): C 173.467 173.467 173.708 -0.241 RESID 28 (V): CA 60.454 60.454 58.954 1.500 RESID 28 (V): CB 34.952 34.952 35.474 -0.522 RESID 28 (V): H 8.656 8.656 8.924 -0.268 RESID 29 (R): N 123.905 123.905 125.161 -1.256 RESID 29 (R): HA 4.717 4.717 4.890 -0.173 RESID 29 (R): C 174.147 174.147 175.155 -1.008 RESID 29 (R): CA 54.866 54.866 54.585 0.281 RESID 29 (R): CB 34.191 34.191 32.950 1.240 RESID 29 (R): H 9.075 9.075 8.435 0.640 RESID 30 (W): N 116.284 116.284 123.578 -7.294 RESID 30 (W): HA 4.846 4.846 5.107 -0.261 RESID 30 (W): C 174.778 174.778 175.180 -0.402 RESID 30 (W): CA 57.535 57.535 54.752 2.783 RESID 30 (W): CB 30.298 30.298 30.806 -0.508 RESID 30 (W): H 7.512 7.512 7.982 -0.470 RESID 31 (S): HA 4.747 4.747 4.601 0.146 RESID 31 (S): C 172.773 172.773 174.622 -1.849 RESID 31 (S): CA 57.875 57.875 57.364 0.511 RESID 31 (S): CB 64.093 64.093 63.286 0.807 RESID 32 (R): N 122.062 122.062 127.105 -5.043 RESID 32 (R): HA 4.879 4.879 4.762 0.117 RESID 32 (R): C 175.788 175.788 175.216 0.572 RESID 32 (R): CA 55.285 55.285 55.759 -0.474 RESID 32 (R): CB 31.420 31.420 29.091 2.329 RESID 32 (R): H 8.337 8.337 7.915 0.422 RESID 33 (P): HA 4.476 4.476 4.578 -0.102 RESID 33 (P): C 175.739 175.739 176.810 -1.071 RESID 33 (P): CA 62.966 62.966 62.000 0.966 RESID 33 (P): CB 32.975 32.975 32.938 0.037 RESID 34 (Q): N 122.510 122.510 119.257 3.253 RESID 34 (Q): HA 4.154 4.154 4.402 -0.248 RESID 34 (Q): C 177.396 177.396 175.891 1.505 RESID 34 (Q): CA 57.503 57.503 56.225 1.278 RESID 34 (Q): CB 29.646 29.646 28.762 0.884 RESID 34 (Q): H 10.310 10.310 8.585 1.725 RESID 35 (A): N 123.797 123.797 123.452 0.345 RESID 35 (A): HA 4.478 4.478 4.378 0.100 RESID 35 (A): C 174.959 174.959 175.211 -0.252 RESID 35 (A): CA 50.867 50.867 50.108 0.759 RESID 35 (A): CB 19.170 19.170 18.907 0.264 RESID 35 (A): H 8.725 8.725 7.702 1.023 RESID 36 (P): HA 4.583 4.583 4.490 0.093 RESID 36 (P): C 175.555 175.555 175.806 -0.251 RESID 36 (P): CA 63.002 63.002 63.117 -0.115 RESID 36 (P): CB 29.975 29.975 31.439 -1.464 RESID 37 (I): N 114.656 114.656 118.299 -3.643 RESID 37 (I): HA 4.400 4.400 4.626 -0.226 RESID 37 (I): C 176.204 176.204 175.829 0.375 RESID 37 (I): CA 61.111 61.111 58.907 2.204 RESID 37 (I): CB 41.642 41.642 40.768 0.874 RESID 37 (I): H 7.946 7.946 7.913 0.033 RESID 38 (T): N 109.332 109.332 113.404 -4.072 RESID 38 (T): HA 4.576 4.576 4.623 -0.047 RESID 38 (T): C 175.325 175.325 175.403 -0.078 RESID 38 (T): CA 61.858 61.858 62.292 -0.434 RESID 38 (T): CB 69.971 69.971 70.035 -0.064 RESID 38 (T): H 9.767 9.767 8.924 0.843 RESID 39 (G): N 109.326 109.326 109.397 -0.071 RESID 39 (G): C 169.390 169.390 171.888 -2.498 RESID 39 (G): CA 45.640 45.640 45.859 -0.219 RESID 39 (G): H 7.641 7.641 7.930 -0.289 RESID 40 (Y): N 113.638 113.638 118.226 -4.588 RESID 40 (Y): HA 5.352 5.352 5.691 -0.339 RESID 40 (Y): C 174.719 174.719 175.088 -0.369 RESID 40 (Y): CA 56.989 56.989 56.680 0.309 RESID 40 (Y): CB 43.319 43.319 43.074 0.245 RESID 40 (Y): H 8.470 8.470 8.707 -0.237 RESID 41 (R): N 125.140 125.140 121.905 3.235 RESID 41 (R): HA 5.282 5.282 5.320 -0.038 RESID 41 (R): C 173.714 173.714 175.133 -1.419 RESID 41 (R): CA 55.769 55.769 53.960 1.809 RESID 41 (R): CB 34.701 34.701 32.505 2.196 RESID 41 (R): H 9.148 9.148 8.935 0.213 RESID 42 (I): N 126.999 126.999 122.374 4.625 RESID 42 (I): HA 5.342 5.342 5.162 0.180 RESID 42 (I): C 174.706 174.706 174.950 -0.244 RESID 42 (I): CA 58.783 58.783 60.797 -2.014 RESID 42 (I): CB 40.394 40.394 40.695 -0.301 RESID 42 (I): H 9.237 9.237 8.791 0.446 RESID 43 (V): N 126.775 126.775 128.920 -2.145 RESID 43 (V): HA 5.348 5.348 4.862 0.486 RESID 43 (V): C 175.795 175.795 175.440 0.355 RESID 43 (V): CA 60.604 60.604 61.111 -0.506 RESID 43 (V): CB 35.179 35.179 32.962 2.217 RESID 43 (V): H 9.369 9.369 9.013 0.356 RESID 44 (Y): N 122.788 122.788 126.098 -3.310 RESID 44 (Y): HA 6.244 6.244 6.036 0.208 RESID 44 (Y): C 174.353 174.353 174.953 -0.600 RESID 44 (Y): CA 55.410 55.410 54.452 0.958 RESID 44 (Y): CB 43.350 43.350 40.076 3.274 RESID 44 (Y): H 9.253 9.253 8.793 0.460 RESID 45 (S): N 114.339 114.339 116.045 -1.706 RESID 45 (S): HA 5.208 5.208 4.999 0.209 RESID 45 (S): C 171.693 171.693 171.947 -0.254 RESID 45 (S): CA 55.870 55.870 55.383 0.487 RESID 45 (S): CB 65.646 65.646 65.296 0.350 RESID 45 (S): H 8.797 8.797 9.061 -0.264 RESID 46 (P): HA 4.386 4.386 4.719 -0.333 RESID 46 (P): C 177.666 177.666 176.641 1.025 RESID 46 (P): CA 62.692 62.692 61.801 0.891 RESID 46 (P): CB 32.017 32.017 32.106 -0.089 RESID 47 (S): N 118.732 118.732 117.136 1.596 RESID 47 (S): HA 4.069 4.069 4.353 -0.284 RESID 47 (S): C 175.055 175.055 175.545 -0.490 RESID 47 (S): CA 60.992 60.992 60.492 0.500 RESID 47 (S): CB 63.541 63.541 63.532 0.009 RESID 47 (S): H 8.648 8.648 8.281 0.367 RESID 48 (V): N 117.213 117.213 116.151 1.062 RESID 48 (V): HA 4.082 4.082 4.261 -0.179 RESID 48 (V): C 175.456 175.456 175.670 -0.214 RESID 48 (V): CA 62.987 62.987 62.834 0.153 RESID 48 (V): CB 32.869 32.869 32.283 0.586 RESID 48 (V): H 7.640 7.640 7.813 -0.173 RESID 49 (E): N 119.528 119.528 122.599 -3.071 RESID 49 (E): HA 4.148 4.148 4.383 -0.235 RESID 49 (E): C 176.081 176.081 176.682 -0.601 RESID 49 (E): CA 57.174 57.174 56.077 1.097 RESID 49 (E): CB 30.168 30.168 30.086 0.082 RESID 49 (E): H 8.150 8.150 7.568 0.582 RESID 50 (G): N 108.013 108.013 107.661 0.352 RESID 50 (G): C 173.617 173.617 174.625 -1.008 RESID 50 (G): CA 45.410 45.410 45.108 0.302 RESID 50 (G): H 8.144 8.144 8.596 -0.452 RESID 51 (S): N 115.893 115.893 118.261 -2.368 RESID 51 (S): HA 4.604 4.604 4.474 0.130 RESID 51 (S): CA 58.145 58.145 58.838 -0.693 RESID 51 (S): CB 64.429 64.429 63.285 1.144 RESID 51 (S): H 8.248 8.248 8.488 -0.240 RESID 52 (S): HA 4.795 4.795 5.633 -0.838 RESID 52 (S): C 173.840 173.840 173.686 0.154 RESID 52 (S): CA 58.319 58.319 57.198 1.121 RESID 52 (S): CB 65.231 65.231 66.987 -1.756 RESID 53 (T): N 121.052 121.052 118.808 2.244 RESID 53 (T): HA 4.294 4.294 4.457 -0.163 RESID 53 (T): C 171.241 171.241 171.669 -0.428 RESID 53 (T): CA 62.799 62.799 61.358 1.441 RESID 53 (T): CB 70.995 70.995 72.009 -1.014 RESID 53 (T): H 8.344 8.344 8.495 -0.151 RESID 54 (E): N 125.190 125.190 125.509 -0.319 RESID 54 (E): HA 5.614 5.614 5.538 0.076 RESID 54 (E): C 175.175 175.175 175.482 -0.307 RESID 54 (E): CA 54.512 54.512 54.378 0.134 RESID 54 (E): CB 33.671 33.671 31.475 2.196 RESID 54 (E): H 8.458 8.458 8.451 0.007 RESID 55 (L): N 125.745 125.745 126.461 -0.716 RESID 55 (L): HA 4.855 4.855 4.666 0.189 RESID 55 (L): C 175.121 175.121 175.281 -0.160 RESID 55 (L): CA 54.006 54.006 53.901 0.105 RESID 55 (L): CB 45.736 45.736 44.638 1.098 RESID 55 (L): H 9.755 9.755 8.721 1.034 RESID 56 (N): N 120.517 120.517 120.347 0.170 RESID 56 (N): HA 5.564 5.564 5.623 -0.059 RESID 56 (N): C 174.180 174.180 174.169 0.011 RESID 56 (N): CA 53.275 53.275 52.213 1.062 RESID 56 (N): CB 41.451 41.451 39.994 1.457 RESID 56 (N): H 8.727 8.727 8.507 0.220 RESID 57 (L): N 123.534 123.534 126.382 -2.848 RESID 57 (L): HA 5.135 5.135 5.054 0.081 RESID 57 (L): C 174.960 174.960 175.076 -0.116 RESID 57 (L): CA 52.125 52.125 51.572 0.553 RESID 57 (L): CB 44.808 44.808 44.242 0.566 RESID 57 (L): H 9.075 9.075 8.695 0.380 RESID 58 (P): HA 5.055 5.055 4.615 0.440 RESID 58 (P): C 176.897 176.897 178.477 -1.580 RESID 58 (P): CA 62.590 62.590 62.523 0.067 RESID 58 (P): CB 33.867 33.867 32.207 1.660 RESID 59 (E): N 117.522 117.522 120.779 -3.257 RESID 59 (E): HA 3.981 3.981 4.128 -0.147 RESID 59 (E): C 175.246 175.246 176.624 -1.378 RESID 59 (E): CA 58.905 58.905 59.718 -0.813 RESID 59 (E): CB 28.924 28.924 28.788 0.136 RESID 59 (E): H 8.905 8.905 8.810 0.095 RESID 60 (T): N 106.153 106.153 112.117 -5.964 RESID 60 (T): HA 4.155 4.155 4.436 -0.281 RESID 60 (T): C 175.087 175.087 173.458 1.629 RESID 60 (T): CA 61.646 61.646 60.718 0.929 RESID 60 (T): CB 69.638 69.638 68.112 1.526 RESID 60 (T): H 7.056 7.056 7.872 -0.816 RESID 61 (A): N 125.590 125.590 124.489 1.101 RESID 61 (A): HA 4.350 4.350 4.192 0.158 RESID 61 (A): C 176.988 176.988 175.680 1.308 RESID 61 (A): CA 53.470 53.470 52.426 1.044 RESID 61 (A): CB 21.224 21.224 19.902 1.322 RESID 61 (A): H 7.808 7.808 8.363 -0.555 RESID 62 (N): HA 3.663 3.663 3.788 -0.125 RESID 62 (N): C 171.666 171.666 172.765 -1.099 RESID 62 (N): CA 52.178 52.178 51.940 0.238 RESID 62 (N): CB 39.676 39.676 39.968 -0.292 RESID 63 (S): N 109.802 109.802 113.589 -3.787 RESID 63 (S): HA 4.341 4.341 4.533 -0.192 RESID 63 (S): C 172.378 172.378 172.371 0.007 RESID 63 (S): CA 56.541 56.541 57.162 -0.621 RESID 63 (S): CB 65.498 65.498 64.984 0.514 RESID 63 (S): H 6.764 6.764 6.677 0.087 RESID 64 (V): N 117.873 117.873 121.738 -3.865 RESID 64 (V): HA 4.440 4.440 4.469 -0.029 RESID 64 (V): C 171.395 171.395 174.442 -3.047 RESID 64 (V): CA 60.744 60.744 59.359 1.385 RESID 64 (V): CB 35.091 35.091 34.825 0.266 RESID 64 (V): H 8.793 8.793 8.778 0.015 RESID 65 (T): N 123.328 123.328 124.187 -0.859 RESID 65 (T): HA 4.703 4.703 4.556 0.147 RESID 65 (T): C 173.608 173.608 174.251 -0.643 RESID 65 (T): CA 62.094 62.094 62.176 -0.082 RESID 65 (T): CB 69.754 69.754 68.274 1.480 RESID 65 (T): H 8.377 8.377 8.480 -0.103 RESID 66 (L): N 130.029 130.029 126.727 3.302 RESID 66 (L): HA 4.351 4.351 4.299 0.052 RESID 66 (L): C 174.738 174.738 176.262 -1.524 RESID 66 (L): CA 53.558 53.558 54.366 -0.808 RESID 66 (L): CB 41.206 41.206 42.032 -0.826 RESID 66 (L): H 9.232 9.232 8.684 0.548 RESID 67 (S): N 117.107 117.107 115.321 1.786 RESID 67 (S): HA 4.936 4.936 5.014 -0.078 RESID 67 (S): C 172.509 172.509 173.925 -1.416 RESID 67 (S): CA 57.340 57.340 56.596 0.744 RESID 67 (S): CB 66.115 66.115 65.281 0.834 RESID 67 (S): H 8.174 8.174 8.342 -0.168 RESID 68 (D): N 116.924 116.924 119.199 -2.275 RESID 68 (D): HA 4.354 4.354 4.292 0.062 RESID 68 (D): C 175.654 175.654 175.563 0.091 RESID 68 (D): CA 55.602 55.602 55.762 -0.160 RESID 68 (D): CB 39.714 39.714 40.373 -0.659 RESID 68 (D): H 9.003 9.003 8.303 0.700 RESID 69 (L): N 116.713 116.713 117.116 -0.403 RESID 69 (L): HA 4.336 4.336 4.146 0.190 RESID 69 (L): C 175.793 175.793 176.707 -0.914 RESID 69 (L): CA 53.547 53.547 55.429 -1.882 RESID 69 (L): CB 41.034 41.034 42.301 -1.267 RESID 69 (L): H 8.605 8.605 6.915 1.690 RESID 70 (Q): N 118.301 118.301 118.762 -0.461 RESID 70 (Q): HA 4.766 4.766 4.885 -0.119 RESID 70 (Q): C 174.178 174.178 173.677 0.501 RESID 70 (Q): CA 52.948 52.948 51.921 1.027 RESID 70 (Q): CB 30.626 30.626 31.162 -0.536 RESID 70 (Q): H 8.288 8.288 8.248 0.040 RESID 71 (P): HA 5.252 5.252 4.303 0.949 RESID 71 (P): C 177.837 177.837 177.378 0.459 RESID 71 (P): CA 63.098 63.098 63.961 -0.863 RESID 71 (P): CB 33.393 33.393 31.813 1.580 RESID 72 (G): N 111.077 111.077 111.520 -0.443 RESID 72 (G): C 174.621 174.621 173.391 1.230 RESID 72 (G): CA 47.226 47.226 45.349 1.877 RESID 72 (G): H 7.348 7.348 8.415 -1.067 RESID 73 (V): N 120.434 120.434 118.487 1.947 RESID 73 (V): HA 4.112 4.112 4.422 -0.310 RESID 73 (V): C 173.963 173.963 174.498 -0.535 RESID 73 (V): CA 61.694 61.694 60.558 1.136 RESID 73 (V): CB 35.423 35.423 35.907 -0.484 RESID 73 (V): H 7.670 7.670 8.180 -0.510 RESID 74 (Q): N 123.606 123.606 123.839 -0.233 RESID 74 (Q): HA 4.207 4.207 4.590 -0.383 RESID 74 (Q): C 174.283 174.283 174.870 -0.587 RESID 74 (Q): CA 56.505 56.505 55.441 1.064 RESID 74 (Q): CB 30.475 30.475 28.511 1.964 RESID 74 (Q): H 8.263 8.263 8.701 -0.439 RESID 75 (Y): N 127.153 127.153 128.981 -1.828 RESID 75 (Y): HA 4.740 4.740 4.845 -0.105 RESID 75 (Y): C 174.412 174.412 174.999 -0.587 RESID 75 (Y): CA 59.183 59.183 57.848 1.335 RESID 75 (Y): CB 40.881 40.881 40.077 0.804 RESID 75 (Y): H 8.916 8.916 9.191 -0.275 RESID 76 (N): N 120.363 120.363 123.768 -3.405 RESID 76 (N): HA 5.193 5.193 5.091 0.102 RESID 76 (N): C 174.903 174.903 174.442 0.461 RESID 76 (N): CA 52.839 52.839 52.447 0.392 RESID 76 (N): CB 40.339 40.339 38.960 1.379 RESID 76 (N): H 9.014 9.014 9.026 -0.012 RESID 77 (I): N 127.376 127.376 127.661 -0.285 RESID 77 (I): HA 4.648 4.648 4.404 0.244 RESID 77 (I): C 173.510 173.510 175.119 -1.609 RESID 77 (I): CA 61.356 61.356 61.193 0.163 RESID 77 (I): CB 40.911 40.911 38.310 2.601 RESID 77 (I): H 9.466 9.466 9.005 0.461 RESID 78 (T): N 124.282 124.282 126.572 -2.290 RESID 78 (T): HA 5.117 5.117 5.486 -0.369 RESID 78 (T): C 173.140 173.140 173.851 -0.711 RESID 78 (T): CA 61.961 61.961 61.241 0.720 RESID 78 (T): CB 70.244 70.244 69.626 0.618 RESID 78 (T): H 9.535 9.535 8.828 0.707 RESID 79 (I): N 125.033 125.033 126.213 -1.180 RESID 79 (I): HA 4.591 4.591 4.314 0.277 RESID 79 (I): C 173.827 173.827 174.730 -0.903 RESID 79 (I): CA 60.748 60.748 58.445 2.303 RESID 79 (I): CB 41.270 41.270 38.299 2.971 RESID 79 (I): H 8.974 8.974 8.313 0.661 RESID 80 (Y): N 122.647 122.647 124.555 -1.908 RESID 80 (Y): HA 4.519 4.519 4.625 -0.106 RESID 80 (Y): C 177.072 177.072 173.884 3.188 RESID 80 (Y): CA 56.401 56.401 55.698 0.703 RESID 80 (Y): CB 40.900 40.900 40.464 0.436 RESID 80 (Y): H 9.137 9.137 8.931 0.206 RESID 81 (A): N 124.412 124.412 128.611 -4.199 RESID 81 (A): HA 4.753 4.753 3.197 1.556 RESID 81 (A): C 175.811 175.811 175.311 0.500 RESID 81 (A): CA 51.657 51.657 50.775 0.882 RESID 81 (A): CB 21.316 21.316 18.783 2.533 RESID 81 (A): H 8.764 8.764 8.591 0.173 RESID 82 (V): N 120.278 120.278 124.088 -3.810 RESID 82 (V): HA 4.613 4.613 4.372 0.241 RESID 82 (V): C 174.662 174.662 174.251 0.411 RESID 82 (V): CA 61.179 61.179 60.235 0.944 RESID 82 (V): CB 34.671 34.671 34.250 0.421 RESID 82 (V): H 8.276 8.276 8.468 -0.192 RESID 83 (E): N 127.125 127.125 127.518 -0.393 RESID 83 (E): HA 4.537 4.537 4.624 -0.087 RESID 83 (E): C 175.133 175.133 175.959 -0.826 RESID 83 (E): CA 56.000 56.000 53.985 2.015 RESID 83 (E): CB 31.716 31.716 32.374 -0.658 RESID 83 (E): H 8.849 8.849 8.853 -0.004 RESID 84 (E): N 125.009 125.009 122.259 2.750 RESID 84 (E): HA 3.682 3.682 3.999 -0.317 RESID 84 (E): C 174.988 174.988 177.551 -2.563 RESID 84 (E): CA 59.362 59.362 59.229 0.133 RESID 84 (E): CB 27.722 27.722 29.831 -2.109 RESID 84 (E): H 8.952 8.952 8.847 0.105 RESID 85 (N): N 119.010 119.010 114.177 4.833 RESID 85 (N): HA 4.706 4.706 4.733 -0.027 RESID 85 (N): C 174.499 174.499 175.042 -0.543 RESID 85 (N): CA 53.953 53.953 54.188 -0.235 RESID 85 (N): CB 39.030 39.030 39.944 -0.914 RESID 85 (N): H 8.412 8.412 8.485 -0.073 RESID 86 (Q): N 119.080 119.080 117.687 1.393 RESID 86 (Q): HA 4.604 4.604 4.668 -0.064 RESID 86 (Q): C 174.270 174.270 173.884 0.386 RESID 86 (Q): CA 55.292 55.292 54.643 0.649 RESID 86 (Q): CB 32.011 32.011 32.598 -0.587 RESID 86 (Q): H 8.086 8.086 7.744 0.342 RESID 87 (E): N 120.589 120.589 119.779 0.810 RESID 87 (E): HA 5.214 5.214 4.906 0.308 RESID 87 (E): C 176.092 176.092 176.249 -0.157 RESID 87 (E): CA 54.722 54.722 54.969 -0.247 RESID 87 (E): CB 33.715 33.715 32.293 1.422 RESID 87 (E): H 8.498 8.498 8.596 -0.098 RESID 88 (S): N 116.013 116.013 119.390 -3.377 RESID 88 (S): HA 4.547 4.547 4.625 -0.078 RESID 88 (S): C 175.202 175.202 175.216 -0.014 RESID 88 (S): CA 58.211 58.211 58.747 -0.536 RESID 88 (S): CB 66.959 66.959 64.290 2.669 RESID 88 (S): H 8.954 8.954 8.757 0.197 RESID 89 (T): N 114.798 114.798 114.688 0.110 RESID 89 (T): HA 4.520 4.520 4.349 0.171 RESID 89 (T): C 173.754 173.754 173.221 0.533 RESID 89 (T): CA 61.673 61.673 61.287 0.386 RESID 89 (T): CB 69.286 69.286 68.534 0.752 RESID 89 (T): H 8.559 8.559 8.343 0.216 RESID 90 (P): HA 4.155 4.155 4.400 -0.245 RESID 90 (P): C 177.970 177.970 176.351 1.619 RESID 90 (P): CA 62.725 62.725 61.910 0.815 RESID 90 (P): CB 32.403 32.403 32.806 -0.403 RESID 91 (V): N 120.679 120.679 123.905 -3.226 RESID 91 (V): HA 4.277 4.277 3.968 0.309 RESID 91 (V): C 173.958 173.958 174.786 -0.828 RESID 91 (V): CA 61.598 61.598 62.529 -0.931 RESID 91 (V): CB 33.947 33.947 32.789 1.158 RESID 91 (V): H 8.189 8.189 8.400 -0.211 RESID 92 (V): N 125.593 125.593 127.590 -1.997 RESID 92 (V): HA 5.007 5.007 4.769 0.238 RESID 92 (V): C 176.045 176.045 175.416 0.629 RESID 92 (V): CA 61.361 61.361 60.939 0.422 RESID 92 (V): CB 34.134 34.134 32.392 1.742 RESID 92 (V): H 8.300 8.300 8.454 -0.154 RESID 93 (I): N 127.733 127.733 125.044 2.689 RESID 93 (I): HA 4.416 4.416 4.662 -0.246 RESID 93 (I): C 174.071 174.071 174.555 -0.484 RESID 93 (I): CA 59.838 59.838 59.938 -0.100 RESID 93 (I): CB 42.232 42.232 39.576 2.656 RESID 93 (I): H 9.471 9.471 9.000 0.471 RESID 94 (Q): N 123.610 123.610 126.892 -3.282 RESID 94 (Q): HA 5.541 5.541 5.118 0.423 RESID 94 (Q): C 175.328 175.328 175.285 0.043 RESID 94 (Q): CA 54.582 54.582 54.459 0.123 RESID 94 (Q): CB 32.029 32.029 30.077 1.952 RESID 94 (Q): H 8.522 8.522 8.674 -0.152 RESID 95 (Q): N 123.044 123.044 124.104 -1.060 RESID 95 (Q): HA 4.510 4.510 4.695 -0.185 RESID 95 (Q): C 173.530 173.530 174.522 -0.992 RESID 95 (Q): CA 54.922 54.922 54.400 0.522 RESID 95 (Q): CB 32.523 32.523 32.758 -0.235 RESID 95 (Q): H 8.893 8.893 9.040 -0.147 RESID 96 (E): N 128.881 128.881 126.084 2.797 RESID 96 (E): HA 5.743 5.743 4.966 0.777 RESID 96 (E): C 178.926 178.926 176.614 2.312 RESID 96 (E): CA 54.819 54.819 55.800 -0.980 RESID 96 (E): CB 31.525 31.525 30.464 1.061 RESID 96 (E): H 8.913 8.913 8.695 0.218 RESID 97 (T): N 116.022 116.022 119.539 -3.517 RESID 97 (T): HA 4.344 4.344 4.384 -0.040 RESID 97 (T): C 176.660 176.660 175.747 0.913 RESID 97 (T): CA 61.453 61.453 62.823 -1.370 RESID 97 (T): CB 69.742 69.742 69.558 0.184 RESID 97 (T): H 8.740 8.740 9.020 -0.280 RESID 98 (T): N 110.068 110.068 120.841 -10.773 RESID 98 (T): HA 4.270 4.270 4.208 0.062 RESID 98 (T): C 173.859 173.859 174.641 -0.782 RESID 98 (T): CA 62.659 62.659 63.603 -0.944 RESID 98 (T): CB 69.654 69.654 69.071 0.583 RESID 98 (T): H 7.287 7.287 8.776 -1.489 RESID 99 (G): N 103.540 103.540 108.712 -5.172 RESID 99 (G): C 174.225 174.225 172.921 1.304 RESID 99 (G): CA 44.955 44.955 44.512 0.443 RESID 99 (G): H 8.033 8.033 8.047 -0.014 RESID 100 (T): N 114.887 114.887 117.391 -2.504 RESID 100 (T): HA 4.623 4.623 4.741 -0.118 RESID 100 (T): C 172.336 172.336 173.122 -0.786 RESID 100 (T): CA 59.775 59.775 60.733 -0.957 RESID 100 (T): CB 70.644 70.644 68.921 1.723 RESID 100 (T): H 8.055 8.055 8.221 -0.166 RESID 101 (P): HA 4.499 4.499 4.367 0.132 RESID 101 (P): C 177.344 177.344 176.149 1.195 RESID 101 (P): CA 63.108 63.108 63.396 -0.288 RESID 101 (P): CB 32.286 32.286 31.798 0.488 RESID 102 (R): N 122.476 122.476 123.792 -1.316 RESID 102 (R): HA 4.314 4.314 4.494 -0.180 RESID 102 (R): C 176.790 176.790 175.994 0.796 RESID 102 (R): CA 56.404 56.404 56.216 0.188 RESID 102 (R): CB 31.265 31.265 31.042 0.223 RESID 102 (R): H 8.771 8.771 8.354 0.417 RESID 103 (S): HA 4.523 4.523 4.661 -0.138 RESID 103 (S): CA 58.311 58.311 58.259 0.052 RESID 103 (S): CB 64.168 64.168 63.289 0.879 RESID 104 (D): N 122.461 122.461 119.413 3.048 RESID 104 (D): HA 4.648 4.648 4.703 -0.055 RESID 104 (D): CA 54.566 54.566 53.380 1.186 RESID 104 (D): CB 41.383 41.383 42.731 -1.348 RESID 104 (D): H 8.418 8.418 7.528 0.890 RESID 105 (G): N 109.250 109.250 112.299 -3.049 RESID 105 (G): C 173.987 173.987 174.281 -0.294 RESID 105 (G): CA 45.773 45.773 45.298 0.475 RESID 105 (G): H 8.390 8.390 8.683 -0.293 N HA C CA CB H RESID 7 (T): ----- 0.138 ----- -0.384 1.871 ----- RESID 8 (T): -5.753 0.148 -1.148 -1.362 0.855 0.488 RESID 9 (A): -1.220 0.139 -0.062 -0.833 0.952 -0.041 RESID 10 (P): ----- -0.162 -0.642 0.617 -0.829 ----- RESID 11 (D): -2.648 -0.211 -2.304 -1.031 -2.398 0.614 RESID 12 (A): -3.083 -0.225 0.722 0.918 -0.825 -0.358 RESID 13 (P): ----- -0.511 ----- -0.129 0.398 ----- RESID 14 (P): ----- 0.091 -0.751 0.577 0.316 ----- RESID 15 (D): -0.649 0.101 -1.699 0.583 1.447 0.026 RESID 16 (P): ----- 0.614 1.217 0.657 -1.680 ----- RESID 17 (T): -0.119 -0.033 -1.675 -0.495 1.530 0.770 RESID 18 (V): -3.725 0.127 -0.286 -0.018 -0.382 -0.117 RESID 19 (D): 1.748 0.142 -0.283 -0.676 2.221 0.124 RESID 20 (Q): -2.050 -0.217 -0.360 1.131 -1.103 -0.336 RESID 21 (V): 5.784 0.061 -0.469 1.364 1.168 -0.091 RESID 22 (D): 2.934 -0.432 -0.745 1.154 -3.319 0.041 RESID 23 (D): -2.879 0.226 -0.249 -0.923 0.022 -0.610 RESID 24 (T): -9.614 -0.038 0.978 -0.215 3.484 -0.621 RESID 25 (S): 1.054 0.125 -0.040 -0.432 1.632 0.366 RESID 26 (I): -3.345 -0.438 0.263 0.458 2.198 -0.568 RESID 27 (V): 1.075 -0.175 1.045 0.984 0.013 -0.121 RESID 28 (V): 3.545 -0.057 -0.241 1.500 -0.522 -0.268 RESID 29 (R): -1.256 -0.173 -1.008 0.281 1.240 0.640 RESID 30 (W): -7.294 -0.261 -0.402 2.783 -0.508 -0.470 RESID 31 (S): ----- 0.146 -1.849 0.511 0.807 ----- RESID 32 (R): -5.043 0.117 0.572 -0.474 2.329 0.422 RESID 33 (P): ----- -0.102 -1.071 0.966 0.037 ----- RESID 34 (Q): 3.253 -0.248 1.505 1.278 0.884 1.725 RESID 35 (A): 0.345 0.100 -0.252 0.759 0.264 1.023 RESID 36 (P): ----- 0.093 -0.251 -0.115 -1.464 ----- RESID 37 (I): -3.643 -0.226 0.375 2.204 0.874 0.033 RESID 38 (T): -4.072 -0.047 -0.078 -0.434 -0.064 0.843 RESID 39 (G): -0.071 ----- -2.498 -0.219 ----- -0.289 RESID 40 (Y): -4.588 -0.339 -0.369 0.309 0.245 -0.237 RESID 41 (R): 3.235 -0.038 -1.419 1.809 2.196 0.213 RESID 42 (I): 4.625 0.180 -0.244 -2.014 -0.301 0.446 RESID 43 (V): -2.145 0.486 0.355 -0.506 2.217 0.356 RESID 44 (Y): -3.310 0.208 -0.600 0.958 3.274 0.460 RESID 45 (S): -1.706 0.209 -0.254 0.487 0.350 -0.264 RESID 46 (P): ----- -0.333 1.025 0.891 -0.089 ----- RESID 47 (S): 1.596 -0.284 -0.490 0.500 0.009 0.367 RESID 48 (V): 1.062 -0.179 -0.214 0.153 0.586 -0.173 RESID 49 (E): -3.071 -0.235 -0.601 1.097 0.082 0.582 RESID 50 (G): 0.352 ----- -1.008 0.302 ----- -0.452 RESID 51 (S): -2.368 0.130 ----- -0.693 1.144 -0.240 RESID 52 (S): ----- -0.838 0.154 1.121 -1.756 ----- RESID 53 (T): 2.244 -0.163 -0.428 1.441 -1.014 -0.151 RESID 54 (E): -0.319 0.076 -0.307 0.134 2.196 0.007 RESID 55 (L): -0.716 0.189 -0.160 0.105 1.098 1.034 RESID 56 (N): 0.170 -0.059 0.011 1.062 1.457 0.220 RESID 57 (L): -2.848 0.081 -0.116 0.553 0.566 0.380 RESID 58 (P): ----- 0.440 -1.580 0.067 1.660 ----- RESID 59 (E): -3.257 -0.147 -1.378 -0.813 0.136 0.095 RESID 60 (T): -5.964 -0.281 1.629 0.929 1.526 -0.816 RESID 61 (A): 1.101 0.158 1.308 1.044 1.322 -0.555 RESID 62 (N): ----- -0.125 -1.099 0.238 -0.292 ----- RESID 63 (S): -3.787 -0.192 0.007 -0.621 0.514 0.087 RESID 64 (V): -3.865 -0.029 -3.047 1.385 0.266 0.015 RESID 65 (T): -0.859 0.147 -0.643 -0.082 1.480 -0.103 RESID 66 (L): 3.302 0.052 -1.524 -0.808 -0.826 0.548 RESID 67 (S): 1.786 -0.078 -1.416 0.744 0.834 -0.168 RESID 68 (D): -2.275 0.062 0.091 -0.160 -0.659 0.700 RESID 69 (L): -0.403 0.190 -0.914 -1.882 -1.267 1.690 RESID 70 (Q): -0.461 -0.119 0.501 1.027 -0.536 0.040 RESID 71 (P): ----- 0.949 0.459 -0.863 1.580 ----- RESID 72 (G): -0.443 ----- 1.230 1.877 ----- -1.067 RESID 73 (V): 1.947 -0.310 -0.535 1.136 -0.484 -0.510 RESID 74 (Q): -0.233 -0.383 -0.587 1.064 1.964 -0.439 RESID 75 (Y): -1.828 -0.105 -0.587 1.335 0.804 -0.275 RESID 76 (N): -3.405 0.102 0.461 0.392 1.379 -0.012 RESID 77 (I): -0.285 0.244 -1.609 0.163 2.601 0.461 RESID 78 (T): -2.290 -0.369 -0.711 0.720 0.618 0.707 RESID 79 (I): -1.180 0.277 -0.903 2.303 2.971 0.661 RESID 80 (Y): -1.908 -0.106 3.188 0.703 0.436 0.206 RESID 81 (A): -4.199 1.556 0.500 0.882 2.533 0.173 RESID 82 (V): -3.810 0.241 0.411 0.944 0.421 -0.192 RESID 83 (E): -0.393 -0.087 -0.826 2.015 -0.658 -0.004 RESID 84 (E): 2.750 -0.317 -2.563 0.133 -2.109 0.105 RESID 85 (N): 4.833 -0.027 -0.543 -0.235 -0.914 -0.073 RESID 86 (Q): 1.393 -0.064 0.386 0.649 -0.587 0.342 RESID 87 (E): 0.810 0.308 -0.157 -0.247 1.422 -0.098 RESID 88 (S): -3.377 -0.078 -0.014 -0.536 2.669 0.197 RESID 89 (T): 0.110 0.171 0.533 0.386 0.752 0.216 RESID 90 (P): ----- -0.245 1.619 0.815 -0.403 ----- RESID 91 (V): -3.226 0.309 -0.828 -0.931 1.158 -0.211 RESID 92 (V): -1.997 0.238 0.629 0.422 1.742 -0.154 RESID 93 (I): 2.689 -0.246 -0.484 -0.100 2.656 0.471 RESID 94 (Q): -3.282 0.423 0.043 0.123 1.952 -0.152 RESID 95 (Q): -1.060 -0.185 -0.992 0.522 -0.235 -0.147 RESID 96 (E): 2.797 0.777 2.312 -0.980 1.061 0.218 RESID 97 (T): -3.517 -0.040 0.913 -1.370 0.184 -0.280 RESID 98 (T): -10.773 0.062 -0.782 -0.944 0.583 -1.489 RESID 99 (G): -5.172 ----- 1.304 0.443 ----- -0.014 RESID 100 (T): -2.504 -0.118 -0.786 -0.957 1.723 -0.166 RESID 101 (P): ----- 0.132 1.195 -0.288 0.488 ----- RESID 102 (R): -1.316 -0.180 0.796 0.188 0.223 0.417 RESID 103 (S): ----- -0.138 ----- 0.052 0.879 ----- RESID 104 (D): 3.048 -0.055 ----- 1.186 -1.348 0.890 RESID 105 (G): -3.049 ----- -0.294 0.475 ----- -0.293 DATA CS_STAT_INFO N RMS: 3.280 ppm Count: 83 Average Difference: 1.182 +/- 3.078 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 105 Average Difference: -0.003 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 1.062 ppm Count: 94 Average Difference: 0.230 +/- 1.042 ppm DATA CS_STAT_INFO CA RMS: 0.949 ppm Count: 100 Average Difference: -0.309 +/- 0.901 ppm DATA CS_STAT_INFO CB RMS: 1.412 ppm Count: 95 Average Difference: -0.577 +/- 1.295 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 83 Average Difference: -0.082 +/- 0.520 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.623 4.623 4.609 0.014 RESID 3 (H): CA 56.936 56.936 55.849 1.087 RESID 3 (H): CB 31.271 31.271 28.919 2.353 RESID 7 (T): HA 4.470 4.470 4.210 0.260 RESID 7 (T): CA 61.923 61.923 62.601 -0.678 RESID 7 (T): CB 70.142 70.142 69.025 1.117 RESID 8 (T): N 116.706 116.706 121.901 -5.195 RESID 8 (T): HA 4.371 4.371 4.254 0.117 RESID 8 (T): C 173.590 173.590 173.678 -0.088 RESID 8 (T): CA 61.606 61.606 63.362 -1.756 RESID 8 (T): CB 70.303 70.303 69.301 1.002 RESID 8 (T): H 8.238 8.238 8.367 -0.129 RESID 9 (A): N 127.030 127.030 130.995 -3.965 RESID 9 (A): HA 4.293 4.293 4.664 -0.371 RESID 9 (A): C 175.005 175.005 175.237 -0.232 RESID 9 (A): CA 50.813 50.813 49.858 0.955 RESID 9 (A): CB 18.430 18.430 19.573 -1.143 RESID 9 (A): H 8.220 8.220 8.166 0.054 RESID 10 (P): HA 4.329 4.329 4.742 -0.413 RESID 10 (P): C 175.138 175.138 175.598 -0.460 RESID 10 (P): CA 62.797 62.797 62.535 0.262 RESID 10 (P): CB 31.837 31.837 32.672 -0.835 RESID 11 (D): N 116.244 116.244 116.881 -0.637 RESID 11 (D): HA 4.410 4.410 4.696 -0.286 RESID 11 (D): C 174.009 174.009 174.465 -0.456 RESID 11 (D): CA 53.383 53.383 52.589 0.794 RESID 11 (D): CB 39.829 39.829 43.008 -3.179 RESID 11 (D): H 9.038 9.038 8.281 0.757 RESID 12 (A): N 120.012 120.012 122.400 -2.388 RESID 12 (A): HA 4.467 4.467 4.608 -0.141 RESID 12 (A): C 175.669 175.669 175.451 0.218 RESID 12 (A): CA 50.240 50.240 50.161 0.079 RESID 12 (A): CB 17.910 17.910 18.523 -0.612 RESID 12 (A): H 7.944 7.944 7.871 0.073 RESID 13 (P): HA 4.489 4.489 4.903 -0.414 RESID 13 (P): CA 61.325 61.325 61.801 -0.476 RESID 13 (P): CB 31.829 31.829 31.364 0.465 RESID 14 (P): HA 4.486 4.486 4.329 0.157 RESID 14 (P): C 175.966 175.966 176.174 -0.208 RESID 14 (P): CA 62.995 62.995 62.832 0.163 RESID 14 (P): CB 32.629 32.629 32.420 0.209 RESID 15 (D): N 117.405 117.405 122.238 -4.833 RESID 15 (D): HA 4.558 4.558 4.452 0.106 RESID 15 (D): C 173.011 173.011 175.083 -2.072 RESID 15 (D): CA 54.230 54.230 54.580 -0.350 RESID 15 (D): CB 41.322 41.322 40.342 0.980 RESID 15 (D): H 8.470 8.470 8.538 -0.068 RESID 16 (P): HA 5.352 5.352 4.503 0.849 RESID 16 (P): C 177.534 177.534 176.786 0.748 RESID 16 (P): CA 63.604 63.604 63.502 0.102 RESID 16 (P): CB 31.484 31.484 32.601 -1.117 RESID 17 (T): N 117.955 117.955 118.450 -0.495 RESID 17 (T): HA 4.563 4.563 4.509 0.054 RESID 17 (T): C 172.578 172.578 174.001 -1.423 RESID 17 (T): CA 61.093 61.093 61.569 -0.476 RESID 17 (T): CB 72.478 72.478 70.507 1.972 RESID 17 (T): H 9.415 9.415 8.515 0.900 RESID 18 (V): N 124.494 124.494 128.234 -3.740 RESID 18 (V): HA 4.372 4.372 4.183 0.189 RESID 18 (V): C 175.392 175.392 176.095 -0.703 RESID 18 (V): CA 62.850 62.850 62.894 -0.044 RESID 18 (V): CB 32.074 32.074 31.549 0.525 RESID 18 (V): H 8.645 8.645 8.760 -0.115 RESID 19 (D): N 129.904 129.904 128.460 1.444 RESID 19 (D): HA 4.723 4.723 4.596 0.127 RESID 19 (D): C 175.427 175.427 175.631 -0.204 RESID 19 (D): CA 54.903 54.903 55.470 -0.567 RESID 19 (D): CB 44.271 44.271 42.210 2.061 RESID 19 (D): H 8.805 8.805 8.685 0.120 RESID 20 (Q): N 115.835 115.835 119.010 -3.175 RESID 20 (Q): HA 4.450 4.450 4.612 -0.162 RESID 20 (Q): C 173.593 173.593 174.053 -0.460 RESID 20 (Q): CA 55.945 55.945 54.865 1.080 RESID 20 (Q): CB 31.989 31.989 32.586 -0.597 RESID 20 (Q): H 7.431 7.431 7.542 -0.111 RESID 21 (V): N 122.956 122.956 125.363 -2.407 RESID 21 (V): HA 4.719 4.719 4.299 0.420 RESID 21 (V): C 173.753 173.753 174.880 -1.127 RESID 21 (V): CA 61.319 61.319 61.131 0.188 RESID 21 (V): CB 35.003 35.003 32.639 2.364 RESID 21 (V): H 8.317 8.317 8.594 -0.277 RESID 22 (D): N 129.722 129.722 126.108 3.614 RESID 22 (D): HA 4.754 4.754 5.002 -0.248 RESID 22 (D): C 176.114 176.114 176.214 -0.100 RESID 22 (D): CA 53.639 53.639 52.402 1.237 RESID 22 (D): CB 41.377 41.377 43.843 -2.466 RESID 22 (D): H 8.778 8.778 8.516 0.262 RESID 23 (D): N 115.970 115.970 118.562 -2.592 RESID 23 (D): HA 4.634 4.634 4.438 0.196 RESID 23 (D): C 175.820 175.820 176.189 -0.369 RESID 23 (D): CA 56.327 56.327 57.597 -1.270 RESID 23 (D): CB 40.906 40.906 41.027 -0.121 RESID 23 (D): H 8.049 8.049 8.781 -0.732 RESID 24 (T): N 97.756 97.756 106.795 -9.039 RESID 24 (T): HA 4.566 4.566 4.536 0.030 RESID 24 (T): C 174.274 174.274 172.698 1.576 RESID 24 (T): CA 59.595 59.595 59.938 -0.343 RESID 24 (T): CB 71.670 71.670 68.335 3.335 RESID 24 (T): H 7.392 7.392 8.001 -0.609 RESID 25 (S): N 116.249 116.249 114.565 1.684 RESID 25 (S): HA 5.440 5.440 5.211 0.229 RESID 25 (S): C 171.891 171.891 172.226 -0.335 RESID 25 (S): CA 57.670 57.670 57.964 -0.294 RESID 25 (S): CB 67.439 67.439 65.797 1.642 RESID 25 (S): H 7.693 7.693 7.307 0.386 RESID 26 (I): N 118.594 118.594 122.691 -4.097 RESID 26 (I): HA 4.414 4.414 5.023 -0.609 RESID 26 (I): C 174.020 174.020 173.890 0.130 RESID 26 (I): CA 61.134 61.134 60.436 0.698 RESID 26 (I): CB 45.088 45.088 43.033 2.055 RESID 26 (I): H 8.141 8.141 8.560 -0.419 RESID 27 (V): N 126.778 126.778 125.828 0.950 RESID 27 (V): HA 4.973 4.973 5.164 -0.191 RESID 27 (V): C 175.692 175.692 174.750 0.942 RESID 27 (V): CA 61.449 61.449 60.701 0.748 RESID 27 (V): CB 33.813 33.813 33.921 -0.108 RESID 27 (V): H 8.642 8.642 8.803 -0.161 RESID 28 (V): N 127.624 127.624 123.357 4.267 RESID 28 (V): HA 4.860 4.860 4.944 -0.084 RESID 28 (V): C 173.467 173.467 174.041 -0.574 RESID 28 (V): CA 60.454 60.454 59.459 0.995 RESID 28 (V): CB 34.952 34.952 36.082 -1.130 RESID 28 (V): H 8.656 8.656 8.929 -0.273 RESID 29 (R): N 123.905 123.905 125.047 -1.142 RESID 29 (R): HA 4.717 4.717 5.092 -0.375 RESID 29 (R): C 174.147 174.147 175.224 -1.077 RESID 29 (R): CA 54.866 54.866 54.499 0.367 RESID 29 (R): CB 34.191 34.191 32.832 1.359 RESID 29 (R): H 9.075 9.075 8.445 0.630 RESID 30 (W): N 116.284 116.284 124.454 -8.170 RESID 30 (W): HA 4.846 4.846 5.093 -0.247 RESID 30 (W): C 174.778 174.778 175.580 -0.802 RESID 30 (W): CA 57.535 57.535 54.732 2.803 RESID 30 (W): CB 30.298 30.298 30.947 -0.649 RESID 30 (W): H 7.512 7.512 7.975 -0.463 RESID 31 (S): HA 4.747 4.747 4.622 0.125 RESID 31 (S): C 172.773 172.773 174.393 -1.620 RESID 31 (S): CA 57.875 57.875 58.309 -0.433 RESID 31 (S): CB 64.093 64.093 63.255 0.838 RESID 32 (R): N 122.062 122.062 125.630 -3.568 RESID 32 (R): HA 4.879 4.879 4.599 0.280 RESID 32 (R): C 175.788 175.788 175.038 0.750 RESID 32 (R): CA 55.285 55.285 56.280 -0.995 RESID 32 (R): CB 31.420 31.420 29.318 2.102 RESID 32 (R): H 8.337 8.337 8.160 0.177 RESID 33 (P): HA 4.476 4.476 4.695 -0.219 RESID 33 (P): C 175.739 175.739 176.418 -0.679 RESID 33 (P): CA 62.966 62.966 62.264 0.702 RESID 33 (P): CB 32.975 32.975 33.646 -0.671 RESID 34 (Q): N 122.510 122.510 118.731 3.779 RESID 34 (Q): HA 4.154 4.154 4.347 -0.193 RESID 34 (Q): C 177.396 177.396 175.870 1.526 RESID 34 (Q): CA 57.503 57.503 56.194 1.308 RESID 34 (Q): CB 29.646 29.646 29.010 0.636 RESID 34 (Q): H 10.310 10.310 8.640 1.670 RESID 35 (A): N 123.797 123.797 123.965 -0.168 RESID 35 (A): HA 4.478 4.478 4.525 -0.047 RESID 35 (A): C 174.959 174.959 175.690 -0.731 RESID 35 (A): CA 50.867 50.867 50.104 0.763 RESID 35 (A): CB 19.170 19.170 18.747 0.423 RESID 35 (A): H 8.725 8.725 7.442 1.283 RESID 36 (P): HA 4.583 4.583 4.563 0.020 RESID 36 (P): C 175.555 175.555 175.667 -0.112 RESID 36 (P): CA 63.002 63.002 62.911 0.090 RESID 36 (P): CB 29.975 29.975 31.425 -1.450 RESID 37 (I): N 114.656 114.656 118.250 -3.594 RESID 37 (I): HA 4.400 4.400 4.640 -0.240 RESID 37 (I): C 176.204 176.204 175.515 0.689 RESID 37 (I): CA 61.111 61.111 59.020 2.091 RESID 37 (I): CB 41.642 41.642 40.419 1.223 RESID 37 (I): H 7.946 7.946 7.933 0.013 RESID 38 (T): N 109.332 109.332 113.067 -3.735 RESID 38 (T): HA 4.576 4.576 4.602 -0.026 RESID 38 (T): C 175.325 175.325 175.426 -0.101 RESID 38 (T): CA 61.858 61.858 62.257 -0.399 RESID 38 (T): CB 69.971 69.971 69.900 0.071 RESID 38 (T): H 9.767 9.767 9.035 0.732 RESID 39 (G): N 109.326 109.326 109.349 -0.023 RESID 39 (G): C 169.390 169.390 171.818 -2.428 RESID 39 (G): CA 45.640 45.640 45.804 -0.164 RESID 39 (G): H 7.641 7.641 7.951 -0.310 RESID 40 (Y): N 113.638 113.638 118.193 -4.555 RESID 40 (Y): HA 5.352 5.352 5.619 -0.267 RESID 40 (Y): C 174.719 174.719 175.120 -0.401 RESID 40 (Y): CA 56.989 56.989 56.365 0.624 RESID 40 (Y): CB 43.319 43.319 42.774 0.545 RESID 40 (Y): H 8.470 8.470 8.783 -0.313 RESID 41 (R): N 125.140 125.140 122.117 3.023 RESID 41 (R): HA 5.282 5.282 5.367 -0.085 RESID 41 (R): C 173.714 173.714 175.247 -1.533 RESID 41 (R): CA 55.769 55.769 54.865 0.904 RESID 41 (R): CB 34.701 34.701 33.292 1.409 RESID 41 (R): H 9.148 9.148 9.008 0.140 RESID 42 (I): N 126.999 126.999 122.070 4.929 RESID 42 (I): HA 5.342 5.342 5.083 0.259 RESID 42 (I): C 174.706 174.706 174.922 -0.216 RESID 42 (I): CA 58.783 58.783 60.764 -1.980 RESID 42 (I): CB 40.394 40.394 40.823 -0.429 RESID 42 (I): H 9.237 9.237 8.868 0.369 RESID 43 (V): N 126.775 126.775 128.530 -1.755 RESID 43 (V): HA 5.348 5.348 5.001 0.347 RESID 43 (V): C 175.795 175.795 175.642 0.153 RESID 43 (V): CA 60.604 60.604 60.717 -0.113 RESID 43 (V): CB 35.179 35.179 33.298 1.881 RESID 43 (V): H 9.369 9.369 9.024 0.345 RESID 44 (Y): N 122.788 122.788 126.554 -3.766 RESID 44 (Y): HA 6.244 6.244 5.940 0.304 RESID 44 (Y): C 174.353 174.353 174.945 -0.592 RESID 44 (Y): CA 55.410 55.410 54.191 1.218 RESID 44 (Y): CB 43.350 43.350 39.435 3.915 RESID 44 (Y): H 9.253 9.253 8.720 0.533 RESID 45 (S): N 114.339 114.339 116.564 -2.225 RESID 45 (S): HA 5.208 5.208 5.019 0.189 RESID 45 (S): C 171.693 171.693 172.274 -0.581 RESID 45 (S): CA 55.870 55.870 55.308 0.562 RESID 45 (S): CB 65.646 65.646 65.156 0.490 RESID 45 (S): H 8.797 8.797 9.099 -0.302 RESID 46 (P): HA 4.386 4.386 5.049 -0.663 RESID 46 (P): C 177.666 177.666 177.606 0.060 RESID 46 (P): CA 62.692 62.692 62.113 0.579 RESID 46 (P): CB 32.017 32.017 31.968 0.049 RESID 47 (S): N 118.732 118.732 117.832 0.900 RESID 47 (S): HA 4.069 4.069 4.266 -0.197 RESID 47 (S): C 175.055 175.055 174.970 0.085 RESID 47 (S): CA 60.992 60.992 60.779 0.213 RESID 47 (S): CB 63.541 63.541 63.299 0.242 RESID 47 (S): H 8.648 8.648 8.290 0.358 RESID 48 (V): N 117.213 117.213 118.362 -1.149 RESID 48 (V): HA 4.082 4.082 4.077 0.005 RESID 48 (V): C 175.456 175.456 174.591 0.865 RESID 48 (V): CA 62.987 62.987 62.551 0.436 RESID 48 (V): CB 32.869 32.869 32.873 -0.005 RESID 48 (V): H 7.640 7.640 7.683 -0.043 RESID 49 (E): N 119.528 119.528 117.929 1.599 RESID 49 (E): HA 4.148 4.148 4.304 -0.156 RESID 49 (E): C 176.081 176.081 174.442 1.639 RESID 49 (E): CA 57.174 57.174 56.727 0.447 RESID 49 (E): CB 30.168 30.168 30.886 -0.718 RESID 49 (E): H 8.150 8.150 7.763 0.387 RESID 50 (G): N 108.013 108.013 110.642 -2.629 RESID 50 (G): C 173.617 173.617 173.481 0.136 RESID 50 (G): CA 45.410 45.410 44.800 0.610 RESID 50 (G): H 8.144 8.144 8.349 -0.205 RESID 51 (S): N 115.893 115.893 120.307 -4.414 RESID 51 (S): HA 4.604 4.604 4.838 -0.234 RESID 51 (S): CA 58.145 58.145 58.103 0.042 RESID 51 (S): CB 64.429 64.429 63.806 0.623 RESID 51 (S): H 8.248 8.248 8.377 -0.129 RESID 52 (S): HA 4.795 4.795 5.619 -0.824 RESID 52 (S): C 173.840 173.840 173.913 -0.073 RESID 52 (S): CA 58.319 58.319 57.829 0.490 RESID 52 (S): CB 65.231 65.231 66.038 -0.807 RESID 53 (T): N 121.052 121.052 118.419 2.633 RESID 53 (T): HA 4.294 4.294 4.426 -0.132 RESID 53 (T): C 171.241 171.241 171.813 -0.572 RESID 53 (T): CA 62.799 62.799 61.068 1.731 RESID 53 (T): CB 70.995 70.995 71.695 -0.700 RESID 53 (T): H 8.344 8.344 8.414 -0.070 RESID 54 (E): N 125.190 125.190 125.210 -0.020 RESID 54 (E): HA 5.614 5.614 5.620 -0.006 RESID 54 (E): C 175.175 175.175 175.397 -0.222 RESID 54 (E): CA 54.512 54.512 53.965 0.547 RESID 54 (E): CB 33.671 33.671 31.829 1.842 RESID 54 (E): H 8.458 8.458 8.450 0.008 RESID 55 (L): N 125.745 125.745 126.741 -0.996 RESID 55 (L): HA 4.855 4.855 4.775 0.080 RESID 55 (L): C 175.121 175.121 174.922 0.199 RESID 55 (L): CA 54.006 54.006 53.841 0.165 RESID 55 (L): CB 45.736 45.736 45.369 0.367 RESID 55 (L): H 9.755 9.755 8.654 1.101 RESID 56 (N): N 120.517 120.517 119.178 1.339 RESID 56 (N): HA 5.564 5.564 5.867 -0.303 RESID 56 (N): C 174.180 174.180 174.632 -0.452 RESID 56 (N): CA 53.275 53.275 52.573 0.702 RESID 56 (N): CB 41.451 41.451 40.330 1.121 RESID 56 (N): H 8.727 8.727 8.545 0.182 RESID 57 (L): N 123.534 123.534 123.786 -0.252 RESID 57 (L): HA 5.135 5.135 5.114 0.021 RESID 57 (L): C 174.960 174.960 174.667 0.293 RESID 57 (L): CA 52.125 52.125 51.748 0.377 RESID 57 (L): CB 44.808 44.808 44.908 -0.100 RESID 57 (L): H 9.075 9.075 8.843 0.232 RESID 58 (P): HA 5.055 5.055 4.566 0.489 RESID 58 (P): C 176.897 176.897 178.356 -1.459 RESID 58 (P): CA 62.590 62.590 62.580 0.010 RESID 58 (P): CB 33.867 33.867 32.144 1.723 RESID 59 (E): N 117.522 117.522 120.417 -2.895 RESID 59 (E): HA 3.981 3.981 4.083 -0.102 RESID 59 (E): C 175.246 175.246 176.812 -1.566 RESID 59 (E): CA 58.905 58.905 59.965 -1.060 RESID 59 (E): CB 28.924 28.924 28.915 0.009 RESID 59 (E): H 8.905 8.905 8.831 0.074 RESID 60 (T): N 106.153 106.153 111.786 -5.633 RESID 60 (T): HA 4.155 4.155 4.386 -0.231 RESID 60 (T): C 175.087 175.087 173.344 1.743 RESID 60 (T): CA 61.646 61.646 60.422 1.224 RESID 60 (T): CB 69.638 69.638 68.070 1.568 RESID 60 (T): H 7.056 7.056 7.790 -0.734 RESID 61 (A): N 125.590 125.590 123.814 1.776 RESID 61 (A): HA 4.350 4.350 4.323 0.027 RESID 61 (A): C 176.988 176.988 175.947 1.041 RESID 61 (A): CA 53.470 53.470 51.910 1.560 RESID 61 (A): CB 21.224 21.224 19.767 1.457 RESID 61 (A): H 7.808 7.808 8.174 -0.366 RESID 62 (N): HA 3.663 3.663 3.662 0.001 RESID 62 (N): C 171.666 171.666 172.767 -1.101 RESID 62 (N): CA 52.178 52.178 52.252 -0.074 RESID 62 (N): CB 39.676 39.676 40.322 -0.646 RESID 63 (S): N 109.802 109.802 115.075 -5.273 RESID 63 (S): HA 4.341 4.341 4.679 -0.338 RESID 63 (S): C 172.378 172.378 172.812 -0.434 RESID 63 (S): CA 56.541 56.541 57.320 -0.779 RESID 63 (S): CB 65.498 65.498 66.077 -0.579 RESID 63 (S): H 6.764 6.764 6.854 -0.090 RESID 64 (V): N 117.873 117.873 123.828 -5.955 RESID 64 (V): HA 4.440 4.440 4.438 0.002 RESID 64 (V): C 171.395 171.395 174.288 -2.893 RESID 64 (V): CA 60.744 60.744 59.017 1.727 RESID 64 (V): CB 35.091 35.091 35.500 -0.409 RESID 64 (V): H 8.793 8.793 8.857 -0.064 RESID 65 (T): N 123.328 123.328 124.820 -1.492 RESID 65 (T): HA 4.703 4.703 4.527 0.176 RESID 65 (T): C 173.608 173.608 174.054 -0.446 RESID 65 (T): CA 62.094 62.094 62.146 -0.052 RESID 65 (T): CB 69.754 69.754 68.216 1.538 RESID 65 (T): H 8.377 8.377 8.461 -0.084 RESID 66 (L): N 130.029 130.029 126.599 3.430 RESID 66 (L): HA 4.351 4.351 4.244 0.107 RESID 66 (L): C 174.738 174.738 176.308 -1.570 RESID 66 (L): CA 53.558 53.558 54.428 -0.871 RESID 66 (L): CB 41.206 41.206 42.025 -0.819 RESID 66 (L): H 9.232 9.232 8.633 0.599 RESID 67 (S): N 117.107 117.107 115.419 1.688 RESID 67 (S): HA 4.936 4.936 4.896 0.040 RESID 67 (S): C 172.509 172.509 173.756 -1.247 RESID 67 (S): CA 57.340 57.340 56.778 0.562 RESID 67 (S): CB 66.115 66.115 65.282 0.833 RESID 67 (S): H 8.174 8.174 8.280 -0.106 RESID 68 (D): N 116.924 116.924 119.006 -2.082 RESID 68 (D): HA 4.354 4.354 4.343 0.011 RESID 68 (D): C 175.654 175.654 175.247 0.407 RESID 68 (D): CA 55.602 55.602 55.694 -0.092 RESID 68 (D): CB 39.714 39.714 39.662 0.052 RESID 68 (D): H 9.003 9.003 8.308 0.695 RESID 69 (L): N 116.713 116.713 116.935 -0.222 RESID 69 (L): HA 4.336 4.336 4.196 0.140 RESID 69 (L): C 175.793 175.793 176.975 -1.182 RESID 69 (L): CA 53.547 53.547 55.054 -1.507 RESID 69 (L): CB 41.034 41.034 42.807 -1.773 RESID 69 (L): H 8.605 8.605 7.267 1.338 RESID 70 (Q): N 118.301 118.301 117.740 0.561 RESID 70 (Q): HA 4.766 4.766 4.884 -0.118 RESID 70 (Q): C 174.178 174.178 173.823 0.355 RESID 70 (Q): CA 52.948 52.948 52.581 0.367 RESID 70 (Q): CB 30.626 30.626 31.099 -0.474 RESID 70 (Q): H 8.288 8.288 8.518 -0.230 RESID 71 (P): HA 5.252 5.252 4.251 1.001 RESID 71 (P): C 177.837 177.837 177.445 0.392 RESID 71 (P): CA 63.098 63.098 63.894 -0.796 RESID 71 (P): CB 33.393 33.393 31.265 2.128 RESID 72 (G): N 111.077 111.077 112.450 -1.373 RESID 72 (G): C 174.621 174.621 173.352 1.269 RESID 72 (G): CA 47.226 47.226 45.150 2.076 RESID 72 (G): H 7.348 7.348 8.446 -1.098 RESID 73 (V): N 120.434 120.434 119.185 1.249 RESID 73 (V): HA 4.112 4.112 4.385 -0.273 RESID 73 (V): C 173.963 173.963 174.793 -0.830 RESID 73 (V): CA 61.694 61.694 60.659 1.035 RESID 73 (V): CB 35.423 35.423 35.116 0.307 RESID 73 (V): H 7.670 7.670 8.458 -0.788 RESID 74 (Q): N 123.606 123.606 124.289 -0.683 RESID 74 (Q): HA 4.207 4.207 4.358 -0.151 RESID 74 (Q): C 174.283 174.283 174.167 0.116 RESID 74 (Q): CA 56.505 56.505 55.483 1.022 RESID 74 (Q): CB 30.475 30.475 28.846 1.629 RESID 74 (Q): H 8.263 8.263 8.649 -0.386 RESID 75 (Y): N 127.153 127.153 126.364 0.789 RESID 75 (Y): HA 4.740 4.740 4.686 0.054 RESID 75 (Y): C 174.412 174.412 174.183 0.229 RESID 75 (Y): CA 59.183 59.183 56.906 2.277 RESID 75 (Y): CB 40.881 40.881 41.034 -0.153 RESID 75 (Y): H 8.916 8.916 8.919 -0.003 RESID 76 (N): N 120.363 120.363 124.039 -3.676 RESID 76 (N): HA 5.193 5.193 4.942 0.251 RESID 76 (N): C 174.903 174.903 174.439 0.464 RESID 76 (N): CA 52.839 52.839 53.547 -0.708 RESID 76 (N): CB 40.339 40.339 39.115 1.224 RESID 76 (N): H 9.014 9.014 8.944 0.070 RESID 77 (I): N 127.376 127.376 127.806 -0.430 RESID 77 (I): HA 4.648 4.648 4.354 0.294 RESID 77 (I): C 173.510 173.510 175.161 -1.651 RESID 77 (I): CA 61.356 61.356 61.310 0.046 RESID 77 (I): CB 40.911 40.911 38.067 2.844 RESID 77 (I): H 9.466 9.466 8.987 0.479 RESID 78 (T): N 124.282 124.282 126.417 -2.135 RESID 78 (T): HA 5.117 5.117 5.437 -0.320 RESID 78 (T): C 173.140 173.140 173.671 -0.531 RESID 78 (T): CA 61.961 61.961 60.906 1.055 RESID 78 (T): CB 70.244 70.244 69.337 0.907 RESID 78 (T): H 9.535 9.535 8.695 0.840 RESID 79 (I): N 125.033 125.033 126.472 -1.439 RESID 79 (I): HA 4.591 4.591 4.094 0.497 RESID 79 (I): C 173.827 173.827 174.579 -0.752 RESID 79 (I): CA 60.748 60.748 58.400 2.349 RESID 79 (I): CB 41.270 41.270 37.643 3.627 RESID 79 (I): H 8.974 8.974 8.365 0.609 RESID 80 (Y): N 122.647 122.647 125.639 -2.992 RESID 80 (Y): HA 4.519 4.519 4.588 -0.069 RESID 80 (Y): C 177.072 177.072 174.066 3.006 RESID 80 (Y): CA 56.401 56.401 55.841 0.560 RESID 80 (Y): CB 40.900 40.900 39.780 1.120 RESID 80 (Y): H 9.137 9.137 8.918 0.219 RESID 81 (A): N 124.412 124.412 127.003 -2.591 RESID 81 (A): HA 4.753 4.753 3.703 1.050 RESID 81 (A): C 175.811 175.811 175.023 0.788 RESID 81 (A): CA 51.657 51.657 50.941 0.717 RESID 81 (A): CB 21.316 21.316 19.574 1.742 RESID 81 (A): H 8.764 8.764 8.742 0.022 RESID 82 (V): N 120.278 120.278 123.599 -3.321 RESID 82 (V): HA 4.613 4.613 4.398 0.215 RESID 82 (V): C 174.662 174.662 173.958 0.704 RESID 82 (V): CA 61.179 61.179 60.337 0.842 RESID 82 (V): CB 34.671 34.671 35.785 -1.114 RESID 82 (V): H 8.276 8.276 8.685 -0.409 RESID 83 (E): N 127.125 127.125 126.974 0.151 RESID 83 (E): HA 4.537 4.537 4.834 -0.297 RESID 83 (E): C 175.133 175.133 177.848 -2.715 RESID 83 (E): CA 56.000 56.000 54.416 1.584 RESID 83 (E): CB 31.716 31.716 31.273 0.443 RESID 83 (E): H 8.849 8.849 8.679 0.170 RESID 84 (E): N 125.009 125.009 121.465 3.544 RESID 84 (E): HA 3.682 3.682 3.977 -0.295 RESID 84 (E): C 174.988 174.988 176.896 -1.908 RESID 84 (E): CA 59.362 59.362 59.533 -0.171 RESID 84 (E): CB 27.722 27.722 29.498 -1.776 RESID 84 (E): H 8.952 8.952 9.304 -0.352 RESID 85 (N): N 119.010 119.010 112.745 6.265 RESID 85 (N): HA 4.706 4.706 4.822 -0.116 RESID 85 (N): C 174.499 174.499 173.964 0.535 RESID 85 (N): CA 53.953 53.953 52.852 1.101 RESID 85 (N): CB 39.030 39.030 38.405 0.625 RESID 85 (N): H 8.412 8.412 8.316 0.096 RESID 86 (Q): N 119.080 119.080 118.997 0.083 RESID 86 (Q): HA 4.604 4.604 4.619 -0.015 RESID 86 (Q): C 174.270 174.270 173.749 0.521 RESID 86 (Q): CA 55.292 55.292 54.803 0.489 RESID 86 (Q): CB 32.011 32.011 32.881 -0.870 RESID 86 (Q): H 8.086 8.086 7.424 0.662 RESID 87 (E): N 120.589 120.589 119.507 1.082 RESID 87 (E): HA 5.214 5.214 4.774 0.440 RESID 87 (E): C 176.092 176.092 175.511 0.581 RESID 87 (E): CA 54.722 54.722 55.446 -0.724 RESID 87 (E): CB 33.715 33.715 32.370 1.345 RESID 87 (E): H 8.498 8.498 8.619 -0.121 RESID 88 (S): N 116.013 116.013 120.506 -4.493 RESID 88 (S): HA 4.547 4.547 4.422 0.125 RESID 88 (S): C 175.202 175.202 175.303 -0.101 RESID 88 (S): CA 58.211 58.211 59.571 -1.360 RESID 88 (S): CB 66.959 66.959 64.051 2.908 RESID 88 (S): H 8.954 8.954 8.851 0.103 RESID 89 (T): N 114.798 114.798 113.728 1.070 RESID 89 (T): HA 4.520 4.520 4.307 0.213 RESID 89 (T): C 173.754 173.754 173.178 0.576 RESID 89 (T): CA 61.673 61.673 61.063 0.610 RESID 89 (T): CB 69.286 69.286 68.762 0.524 RESID 89 (T): H 8.559 8.559 8.301 0.258 RESID 90 (P): HA 4.155 4.155 4.494 -0.339 RESID 90 (P): C 177.970 177.970 176.154 1.816 RESID 90 (P): CA 62.725 62.725 61.863 0.862 RESID 90 (P): CB 32.403 32.403 32.870 -0.467 RESID 91 (V): N 120.679 120.679 124.767 -4.088 RESID 91 (V): HA 4.277 4.277 3.980 0.297 RESID 91 (V): C 173.958 173.958 174.760 -0.802 RESID 91 (V): CA 61.598 61.598 62.509 -0.911 RESID 91 (V): CB 33.947 33.947 32.620 1.327 RESID 91 (V): H 8.189 8.189 8.510 -0.321 RESID 92 (V): N 125.593 125.593 127.640 -2.047 RESID 92 (V): HA 5.007 5.007 4.641 0.366 RESID 92 (V): C 176.045 176.045 175.386 0.659 RESID 92 (V): CA 61.361 61.361 61.024 0.337 RESID 92 (V): CB 34.134 34.134 32.275 1.859 RESID 92 (V): H 8.300 8.300 8.439 -0.139 RESID 93 (I): N 127.733 127.733 124.488 3.245 RESID 93 (I): HA 4.416 4.416 4.690 -0.274 RESID 93 (I): C 174.071 174.071 174.401 -0.330 RESID 93 (I): CA 59.838 59.838 59.732 0.106 RESID 93 (I): CB 42.232 42.232 39.464 2.768 RESID 93 (I): H 9.471 9.471 8.991 0.480 RESID 94 (Q): N 123.610 123.610 127.049 -3.439 RESID 94 (Q): HA 5.541 5.541 5.079 0.462 RESID 94 (Q): C 175.328 175.328 175.246 0.082 RESID 94 (Q): CA 54.582 54.582 54.597 -0.015 RESID 94 (Q): CB 32.029 32.029 30.368 1.661 RESID 94 (Q): H 8.522 8.522 8.641 -0.119 RESID 95 (Q): N 123.044 123.044 123.431 -0.387 RESID 95 (Q): HA 4.510 4.510 4.684 -0.174 RESID 95 (Q): C 173.530 173.530 174.504 -0.974 RESID 95 (Q): CA 54.922 54.922 54.635 0.287 RESID 95 (Q): CB 32.523 32.523 32.951 -0.428 RESID 95 (Q): H 8.893 8.893 9.095 -0.202 RESID 96 (E): N 128.881 128.881 125.037 3.844 RESID 96 (E): HA 5.743 5.743 4.905 0.838 RESID 96 (E): C 178.926 178.926 176.460 2.466 RESID 96 (E): CA 54.819 54.819 55.684 -0.865 RESID 96 (E): CB 31.525 31.525 30.821 0.704 RESID 96 (E): H 8.913 8.913 8.645 0.268 RESID 97 (T): N 116.022 116.022 118.729 -2.707 RESID 97 (T): HA 4.344 4.344 4.328 0.016 RESID 97 (T): C 176.660 176.660 175.484 1.176 RESID 97 (T): CA 61.453 61.453 62.640 -1.187 RESID 97 (T): CB 69.742 69.742 69.455 0.287 RESID 97 (T): H 8.740 8.740 8.811 -0.071 RESID 98 (T): N 110.068 110.068 119.959 -9.891 RESID 98 (T): HA 4.270 4.270 4.113 0.157 RESID 98 (T): C 173.859 173.859 175.443 -1.584 RESID 98 (T): CA 62.659 62.659 64.270 -1.611 RESID 98 (T): CB 69.654 69.654 69.049 0.605 RESID 98 (T): H 7.287 7.287 8.701 -1.414 RESID 99 (G): N 103.540 103.540 109.247 -5.707 RESID 99 (G): C 174.225 174.225 173.415 0.810 RESID 99 (G): CA 44.955 44.955 44.886 0.069 RESID 99 (G): H 8.033 8.033 7.530 0.503 RESID 100 (T): N 114.887 114.887 120.618 -5.731 RESID 100 (T): HA 4.623 4.623 4.483 0.140 RESID 100 (T): C 172.336 172.336 173.178 -0.842 RESID 100 (T): CA 59.775 59.775 61.978 -2.203 RESID 100 (T): CB 70.644 70.644 68.433 2.211 RESID 100 (T): H 8.055 8.055 8.248 -0.193 RESID 101 (P): HA 4.499 4.499 4.256 0.243 RESID 101 (P): C 177.344 177.344 176.600 0.744 RESID 101 (P): CA 63.108 63.108 63.984 -0.876 RESID 101 (P): CB 32.286 32.286 32.219 0.067 RESID 102 (R): N 122.476 122.476 121.441 1.035 RESID 102 (R): HA 4.314 4.314 4.109 0.205 RESID 102 (R): C 176.790 176.790 175.978 0.812 RESID 102 (R): CA 56.404 56.404 56.346 0.058 RESID 102 (R): CB 31.265 31.265 28.704 2.561 RESID 102 (R): H 8.771 8.771 8.526 0.245 RESID 103 (S): HA 4.523 4.523 4.303 0.220 RESID 103 (S): CA 58.311 58.311 59.633 -1.322 RESID 103 (S): CB 64.168 64.168 63.363 0.805 RESID 104 (D): N 122.461 122.461 121.725 0.736 RESID 104 (D): HA 4.648 4.648 4.616 0.032 RESID 104 (D): CA 54.566 54.566 54.714 -0.148 RESID 104 (D): CB 41.383 41.383 41.284 0.099 RESID 104 (D): H 8.418 8.418 7.860 0.558 RESID 105 (G): N 109.250 109.250 112.280 -3.030 RESID 105 (G): C 173.987 173.987 173.551 0.436 RESID 105 (G): CA 45.773 45.773 44.783 0.990 RESID 105 (G): H 8.390 8.390 8.430 -0.040 N HA C CA CB H RESID 7 (T): ----- 0.260 ----- -0.678 1.117 ----- RESID 8 (T): -5.195 0.117 -0.088 -1.756 1.002 -0.129 RESID 9 (A): -3.965 -0.371 -0.232 0.955 -1.143 0.054 RESID 10 (P): ----- -0.413 -0.460 0.262 -0.835 ----- RESID 11 (D): -0.637 -0.286 -0.456 0.794 -3.179 0.757 RESID 12 (A): -2.388 -0.141 0.218 0.079 -0.612 0.073 RESID 13 (P): ----- -0.414 ----- -0.476 0.465 ----- RESID 14 (P): ----- 0.157 -0.208 0.163 0.209 ----- RESID 15 (D): -4.833 0.106 -2.072 -0.350 0.980 -0.068 RESID 16 (P): ----- 0.849 0.748 0.102 -1.117 ----- RESID 17 (T): -0.495 0.054 -1.423 -0.476 1.972 0.900 RESID 18 (V): -3.740 0.189 -0.703 -0.044 0.525 -0.115 RESID 19 (D): 1.444 0.127 -0.204 -0.567 2.061 0.120 RESID 20 (Q): -3.175 -0.162 -0.460 1.080 -0.597 -0.111 RESID 21 (V): -2.407 0.420 -1.127 0.188 2.364 -0.277 RESID 22 (D): 3.614 -0.248 -0.100 1.237 -2.466 0.262 RESID 23 (D): -2.592 0.196 -0.369 -1.270 -0.121 -0.732 RESID 24 (T): -9.039 0.030 1.576 -0.343 3.335 -0.609 RESID 25 (S): 1.684 0.229 -0.335 -0.294 1.642 0.386 RESID 26 (I): -4.097 -0.609 0.130 0.698 2.055 -0.419 RESID 27 (V): 0.950 -0.191 0.942 0.748 -0.108 -0.161 RESID 28 (V): 4.267 -0.084 -0.574 0.995 -1.130 -0.273 RESID 29 (R): -1.142 -0.375 -1.077 0.367 1.359 0.630 RESID 30 (W): -8.170 -0.247 -0.802 2.803 -0.649 -0.463 RESID 31 (S): ----- 0.125 -1.620 -0.433 0.838 ----- RESID 32 (R): -3.568 0.280 0.750 -0.995 2.102 0.177 RESID 33 (P): ----- -0.219 -0.679 0.702 -0.671 ----- RESID 34 (Q): 3.779 -0.193 1.526 1.308 0.636 1.670 RESID 35 (A): -0.168 -0.047 -0.731 0.763 0.423 1.283 RESID 36 (P): ----- 0.020 -0.112 0.090 -1.450 ----- RESID 37 (I): -3.594 -0.240 0.689 2.091 1.223 0.013 RESID 38 (T): -3.735 -0.026 -0.101 -0.399 0.071 0.732 RESID 39 (G): -0.023 ----- -2.428 -0.164 ----- -0.310 RESID 40 (Y): -4.555 -0.267 -0.401 0.624 0.545 -0.313 RESID 41 (R): 3.023 -0.085 -1.533 0.904 1.409 0.140 RESID 42 (I): 4.929 0.259 -0.216 -1.980 -0.429 0.369 RESID 43 (V): -1.755 0.347 0.153 -0.113 1.881 0.345 RESID 44 (Y): -3.766 0.304 -0.592 1.218 3.915 0.533 RESID 45 (S): -2.225 0.189 -0.581 0.562 0.490 -0.302 RESID 46 (P): ----- -0.663 0.060 0.579 0.049 ----- RESID 47 (S): 0.900 -0.197 0.085 0.213 0.242 0.358 RESID 48 (V): -1.149 0.005 0.865 0.436 -0.005 -0.043 RESID 49 (E): 1.599 -0.156 1.639 0.447 -0.718 0.387 RESID 50 (G): -2.629 ----- 0.136 0.610 ----- -0.205 RESID 51 (S): -4.414 -0.234 ----- 0.042 0.623 -0.129 RESID 52 (S): ----- -0.824 -0.073 0.490 -0.807 ----- RESID 53 (T): 2.633 -0.132 -0.572 1.731 -0.700 -0.070 RESID 54 (E): -0.020 -0.006 -0.222 0.547 1.842 0.008 RESID 55 (L): -0.996 0.080 0.199 0.165 0.367 1.101 RESID 56 (N): 1.339 -0.303 -0.452 0.702 1.121 0.182 RESID 57 (L): -0.252 0.021 0.293 0.377 -0.100 0.232 RESID 58 (P): ----- 0.489 -1.459 0.010 1.723 ----- RESID 59 (E): -2.895 -0.102 -1.566 -1.060 0.009 0.074 RESID 60 (T): -5.633 -0.231 1.743 1.224 1.568 -0.734 RESID 61 (A): 1.776 0.027 1.041 1.560 1.457 -0.366 RESID 62 (N): ----- 0.001 -1.101 -0.074 -0.646 ----- RESID 63 (S): -5.273 -0.338 -0.434 -0.779 -0.579 -0.090 RESID 64 (V): -5.955 0.002 -2.893 1.727 -0.409 -0.064 RESID 65 (T): -1.492 0.176 -0.446 -0.052 1.538 -0.084 RESID 66 (L): 3.430 0.107 -1.570 -0.871 -0.819 0.599 RESID 67 (S): 1.688 0.040 -1.247 0.562 0.833 -0.106 RESID 68 (D): -2.082 0.011 0.407 -0.092 0.052 0.695 RESID 69 (L): -0.222 0.140 -1.182 -1.507 -1.773 1.338 RESID 70 (Q): 0.561 -0.118 0.355 0.367 -0.474 -0.230 RESID 71 (P): ----- 1.001 0.392 -0.796 2.128 ----- RESID 72 (G): -1.373 ----- 1.269 2.076 ----- -1.098 RESID 73 (V): 1.249 -0.273 -0.830 1.035 0.307 -0.788 RESID 74 (Q): -0.683 -0.151 0.116 1.022 1.629 -0.386 RESID 75 (Y): 0.789 0.054 0.229 2.277 -0.153 -0.003 RESID 76 (N): -3.676 0.251 0.464 -0.708 1.224 0.070 RESID 77 (I): -0.430 0.294 -1.651 0.046 2.844 0.479 RESID 78 (T): -2.135 -0.320 -0.531 1.055 0.907 0.840 RESID 79 (I): -1.439 0.497 -0.752 2.349 3.627 0.609 RESID 80 (Y): -2.992 -0.069 3.006 0.560 1.120 0.219 RESID 81 (A): -2.591 1.050 0.788 0.717 1.742 0.022 RESID 82 (V): -3.321 0.215 0.704 0.842 -1.114 -0.409 RESID 83 (E): 0.151 -0.297 -2.715 1.584 0.443 0.170 RESID 84 (E): 3.544 -0.295 -1.908 -0.171 -1.776 -0.352 RESID 85 (N): 6.265 -0.116 0.535 1.101 0.625 0.096 RESID 86 (Q): 0.083 -0.015 0.521 0.489 -0.870 0.662 RESID 87 (E): 1.082 0.440 0.581 -0.724 1.345 -0.121 RESID 88 (S): -4.493 0.125 -0.101 -1.360 2.908 0.103 RESID 89 (T): 1.070 0.213 0.576 0.610 0.524 0.258 RESID 90 (P): ----- -0.339 1.816 0.862 -0.467 ----- RESID 91 (V): -4.088 0.297 -0.802 -0.911 1.327 -0.321 RESID 92 (V): -2.047 0.366 0.659 0.337 1.859 -0.139 RESID 93 (I): 3.245 -0.274 -0.330 0.106 2.768 0.480 RESID 94 (Q): -3.439 0.462 0.082 -0.015 1.661 -0.119 RESID 95 (Q): -0.387 -0.174 -0.974 0.287 -0.428 -0.202 RESID 96 (E): 3.844 0.838 2.466 -0.865 0.704 0.268 RESID 97 (T): -2.707 0.016 1.176 -1.187 0.287 -0.071 RESID 98 (T): -9.891 0.157 -1.584 -1.611 0.605 -1.414 RESID 99 (G): -5.707 ----- 0.810 0.069 ----- 0.503 RESID 100 (T): -5.731 0.140 -0.842 -2.203 2.211 -0.193 RESID 101 (P): ----- 0.243 0.744 -0.876 0.067 ----- RESID 102 (R): 1.035 0.205 0.812 0.058 2.561 0.245 RESID 103 (S): ----- 0.220 ----- -1.322 0.805 ----- RESID 104 (D): 0.736 0.032 ----- -0.148 0.099 0.558 RESID 105 (G): -3.030 ----- 0.436 0.990 ----- -0.040 DATA CS_STAT_INFO N RMS: 3.431 ppm Count: 83 Average Difference: 1.298 +/- 3.196 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 105 Average Difference: -0.017 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 1.066 ppm Count: 94 Average Difference: 0.151 +/- 1.061 ppm DATA CS_STAT_INFO CA RMS: 0.987 ppm Count: 100 Average Difference: -0.224 +/- 0.966 ppm DATA CS_STAT_INFO CB RMS: 1.448 ppm Count: 95 Average Difference: -0.593 +/- 1.327 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 83 Average Difference: -0.084 +/- 0.508 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.623 4.623 4.618 0.005 RESID 3 (H): CA 56.936 56.936 57.434 -0.497 RESID 3 (H): CB 31.271 31.271 30.126 1.145 RESID 7 (T): HA 4.470 4.470 4.583 -0.113 RESID 7 (T): CA 61.923 61.923 61.494 0.429 RESID 7 (T): CB 70.142 70.142 68.137 2.005 RESID 8 (T): N 116.706 116.706 119.904 -3.198 RESID 8 (T): HA 4.371 4.371 4.206 0.165 RESID 8 (T): C 173.590 173.590 173.940 -0.350 RESID 8 (T): CA 61.606 61.606 62.904 -1.298 RESID 8 (T): CB 70.303 70.303 69.631 0.672 RESID 8 (T): H 8.238 8.238 7.624 0.614 RESID 9 (A): N 127.030 127.030 125.766 1.264 RESID 9 (A): HA 4.293 4.293 4.553 -0.260 RESID 9 (A): C 175.005 175.005 175.493 -0.488 RESID 9 (A): CA 50.813 50.813 49.604 1.209 RESID 9 (A): CB 18.430 18.430 18.503 -0.073 RESID 9 (A): H 8.220 8.220 8.268 -0.048 RESID 10 (P): HA 4.329 4.329 4.505 -0.176 RESID 10 (P): C 175.138 175.138 175.717 -0.579 RESID 10 (P): CA 62.797 62.797 62.498 0.298 RESID 10 (P): CB 31.837 31.837 32.585 -0.748 RESID 11 (D): N 116.244 116.244 121.668 -5.424 RESID 11 (D): HA 4.410 4.410 4.715 -0.305 RESID 11 (D): C 174.009 174.009 175.972 -1.963 RESID 11 (D): CA 53.383 53.383 54.335 -0.952 RESID 11 (D): CB 39.829 39.829 42.703 -2.874 RESID 11 (D): H 9.038 9.038 8.415 0.623 RESID 12 (A): N 120.012 120.012 123.179 -3.167 RESID 12 (A): HA 4.467 4.467 4.603 -0.136 RESID 12 (A): C 175.669 175.669 175.325 0.344 RESID 12 (A): CA 50.240 50.240 49.644 0.596 RESID 12 (A): CB 17.910 17.910 18.421 -0.511 RESID 12 (A): H 7.944 7.944 8.398 -0.454 RESID 13 (P): HA 4.489 4.489 5.013 -0.524 RESID 13 (P): CA 61.325 61.325 61.719 -0.394 RESID 13 (P): CB 31.829 31.829 31.405 0.424 RESID 14 (P): HA 4.486 4.486 4.306 0.180 RESID 14 (P): C 175.966 175.966 176.679 -0.713 RESID 14 (P): CA 62.995 62.995 62.914 0.081 RESID 14 (P): CB 32.629 32.629 32.153 0.476 RESID 15 (D): N 117.405 117.405 122.704 -5.299 RESID 15 (D): HA 4.558 4.558 4.417 0.141 RESID 15 (D): C 173.011 173.011 175.194 -2.183 RESID 15 (D): CA 54.230 54.230 54.556 -0.326 RESID 15 (D): CB 41.322 41.322 40.458 0.864 RESID 15 (D): H 8.470 8.470 8.513 -0.043 RESID 16 (P): HA 5.352 5.352 4.595 0.757 RESID 16 (P): C 177.534 177.534 176.826 0.708 RESID 16 (P): CA 63.604 63.604 63.570 0.034 RESID 16 (P): CB 31.484 31.484 32.548 -1.064 RESID 17 (T): N 117.955 117.955 118.673 -0.718 RESID 17 (T): HA 4.563 4.563 4.500 0.063 RESID 17 (T): C 172.578 172.578 174.032 -1.454 RESID 17 (T): CA 61.093 61.093 61.674 -0.581 RESID 17 (T): CB 72.478 72.478 70.290 2.188 RESID 17 (T): H 9.415 9.415 8.499 0.916 RESID 18 (V): N 124.494 124.494 128.282 -3.788 RESID 18 (V): HA 4.372 4.372 4.281 0.091 RESID 18 (V): C 175.392 175.392 176.083 -0.691 RESID 18 (V): CA 62.850 62.850 62.709 0.141 RESID 18 (V): CB 32.074 32.074 31.680 0.394 RESID 18 (V): H 8.645 8.645 8.765 -0.120 RESID 19 (D): N 129.904 129.904 128.324 1.580 RESID 19 (D): HA 4.723 4.723 4.601 0.122 RESID 19 (D): C 175.427 175.427 175.651 -0.224 RESID 19 (D): CA 54.903 54.903 55.638 -0.735 RESID 19 (D): CB 44.271 44.271 42.199 2.072 RESID 19 (D): H 8.805 8.805 8.707 0.098 RESID 20 (Q): N 115.835 115.835 118.561 -2.726 RESID 20 (Q): HA 4.450 4.450 4.616 -0.166 RESID 20 (Q): C 173.593 173.593 173.961 -0.368 RESID 20 (Q): CA 55.945 55.945 54.946 0.999 RESID 20 (Q): CB 31.989 31.989 32.955 -0.966 RESID 20 (Q): H 7.431 7.431 7.661 -0.230 RESID 21 (V): N 122.956 122.956 122.941 0.015 RESID 21 (V): HA 4.719 4.719 4.387 0.332 RESID 21 (V): C 173.753 173.753 174.814 -1.061 RESID 21 (V): CA 61.319 61.319 61.103 0.216 RESID 21 (V): CB 35.003 35.003 32.575 2.428 RESID 21 (V): H 8.317 8.317 8.441 -0.124 RESID 22 (D): N 129.722 129.722 126.566 3.156 RESID 22 (D): HA 4.754 4.754 4.940 -0.186 RESID 22 (D): C 176.114 176.114 176.418 -0.304 RESID 22 (D): CA 53.639 53.639 51.747 1.892 RESID 22 (D): CB 41.377 41.377 43.608 -2.231 RESID 22 (D): H 8.778 8.778 8.664 0.114 RESID 23 (D): N 115.970 115.970 119.740 -3.770 RESID 23 (D): HA 4.634 4.634 4.549 0.085 RESID 23 (D): C 175.820 175.820 176.723 -0.903 RESID 23 (D): CA 56.327 56.327 57.946 -1.619 RESID 23 (D): CB 40.906 40.906 41.534 -0.628 RESID 23 (D): H 8.049 8.049 8.742 -0.693 RESID 24 (T): N 97.756 97.756 108.556 -10.800 RESID 24 (T): HA 4.566 4.566 4.551 0.015 RESID 24 (T): C 174.274 174.274 173.070 1.204 RESID 24 (T): CA 59.595 59.595 61.035 -1.440 RESID 24 (T): CB 71.670 71.670 68.547 3.123 RESID 24 (T): H 7.392 7.392 7.897 -0.505 RESID 25 (S): N 116.249 116.249 115.818 0.431 RESID 25 (S): HA 5.440 5.440 5.295 0.145 RESID 25 (S): C 171.891 171.891 172.336 -0.445 RESID 25 (S): CA 57.670 57.670 58.436 -0.766 RESID 25 (S): CB 67.439 67.439 66.403 1.036 RESID 25 (S): H 7.693 7.693 7.500 0.193 RESID 26 (I): N 118.594 118.594 124.198 -5.604 RESID 26 (I): HA 4.414 4.414 4.940 -0.526 RESID 26 (I): C 174.020 174.020 173.691 0.329 RESID 26 (I): CA 61.134 61.134 60.497 0.637 RESID 26 (I): CB 45.088 45.088 42.812 2.276 RESID 26 (I): H 8.141 8.141 8.682 -0.541 RESID 27 (V): N 126.778 126.778 126.178 0.600 RESID 27 (V): HA 4.973 4.973 5.194 -0.221 RESID 27 (V): C 175.692 175.692 174.811 0.881 RESID 27 (V): CA 61.449 61.449 59.671 1.778 RESID 27 (V): CB 33.813 33.813 33.369 0.444 RESID 27 (V): H 8.642 8.642 8.608 0.034 RESID 28 (V): N 127.624 127.624 123.555 4.069 RESID 28 (V): HA 4.860 4.860 5.019 -0.159 RESID 28 (V): C 173.467 173.467 173.801 -0.334 RESID 28 (V): CA 60.454 60.454 59.170 1.284 RESID 28 (V): CB 34.952 34.952 35.679 -0.727 RESID 28 (V): H 8.656 8.656 8.939 -0.283 RESID 29 (R): N 123.905 123.905 125.373 -1.468 RESID 29 (R): HA 4.717 4.717 4.978 -0.261 RESID 29 (R): C 174.147 174.147 175.362 -1.215 RESID 29 (R): CA 54.866 54.866 54.559 0.306 RESID 29 (R): CB 34.191 34.191 32.924 1.267 RESID 29 (R): H 9.075 9.075 8.450 0.625 RESID 30 (W): N 116.284 116.284 123.851 -7.567 RESID 30 (W): HA 4.846 4.846 5.080 -0.234 RESID 30 (W): C 174.778 174.778 174.775 0.003 RESID 30 (W): CA 57.535 57.535 54.583 2.952 RESID 30 (W): CB 30.298 30.298 31.396 -1.098 RESID 30 (W): H 7.512 7.512 7.992 -0.480 RESID 31 (S): HA 4.747 4.747 4.753 -0.006 RESID 31 (S): C 172.773 172.773 174.775 -2.002 RESID 31 (S): CA 57.875 57.875 57.017 0.858 RESID 31 (S): CB 64.093 64.093 63.548 0.545 RESID 32 (R): N 122.062 122.062 127.298 -5.236 RESID 32 (R): HA 4.879 4.879 4.908 -0.029 RESID 32 (R): C 175.788 175.788 175.160 0.628 RESID 32 (R): CA 55.285 55.285 55.693 -0.408 RESID 32 (R): CB 31.420 31.420 29.062 2.358 RESID 32 (R): H 8.337 8.337 8.395 -0.058 RESID 33 (P): HA 4.476 4.476 4.611 -0.135 RESID 33 (P): C 175.739 175.739 176.274 -0.535 RESID 33 (P): CA 62.966 62.966 62.308 0.658 RESID 33 (P): CB 32.975 32.975 32.807 0.168 RESID 34 (Q): N 122.510 122.510 118.862 3.648 RESID 34 (Q): HA 4.154 4.154 4.269 -0.115 RESID 34 (Q): C 177.396 177.396 175.877 1.519 RESID 34 (Q): CA 57.503 57.503 56.200 1.303 RESID 34 (Q): CB 29.646 29.646 28.680 0.966 RESID 34 (Q): H 10.310 10.310 8.549 1.761 RESID 35 (A): N 123.797 123.797 124.045 -0.248 RESID 35 (A): HA 4.478 4.478 4.398 0.080 RESID 35 (A): C 174.959 174.959 175.346 -0.387 RESID 35 (A): CA 50.867 50.867 50.878 -0.011 RESID 35 (A): CB 19.170 19.170 18.638 0.532 RESID 35 (A): H 8.725 8.725 7.826 0.899 RESID 36 (P): HA 4.583 4.583 4.437 0.146 RESID 36 (P): C 175.555 175.555 175.710 -0.155 RESID 36 (P): CA 63.002 63.002 63.298 -0.296 RESID 36 (P): CB 29.975 29.975 31.276 -1.301 RESID 37 (I): N 114.656 114.656 118.687 -4.031 RESID 37 (I): HA 4.400 4.400 4.799 -0.399 RESID 37 (I): C 176.204 176.204 175.451 0.753 RESID 37 (I): CA 61.111 61.111 58.896 2.215 RESID 37 (I): CB 41.642 41.642 41.651 -0.009 RESID 37 (I): H 7.946 7.946 7.839 0.107 RESID 38 (T): N 109.332 109.332 112.577 -3.245 RESID 38 (T): HA 4.576 4.576 4.901 -0.325 RESID 38 (T): C 175.325 175.325 175.414 -0.089 RESID 38 (T): CA 61.858 61.858 61.824 0.034 RESID 38 (T): CB 69.971 69.971 70.429 -0.458 RESID 38 (T): H 9.767 9.767 8.958 0.809 RESID 39 (G): N 109.326 109.326 109.566 -0.240 RESID 39 (G): C 169.390 169.390 171.736 -2.346 RESID 39 (G): CA 45.640 45.640 45.962 -0.322 RESID 39 (G): H 7.641 7.641 7.966 -0.325 RESID 40 (Y): N 113.638 113.638 118.216 -4.578 RESID 40 (Y): HA 5.352 5.352 5.669 -0.317 RESID 40 (Y): C 174.719 174.719 174.983 -0.264 RESID 40 (Y): CA 56.989 56.989 56.782 0.207 RESID 40 (Y): CB 43.319 43.319 43.237 0.082 RESID 40 (Y): H 8.470 8.470 8.760 -0.290 RESID 41 (R): N 125.140 125.140 121.770 3.370 RESID 41 (R): HA 5.282 5.282 5.457 -0.175 RESID 41 (R): C 173.714 173.714 175.304 -1.590 RESID 41 (R): CA 55.769 55.769 54.695 1.074 RESID 41 (R): CB 34.701 34.701 33.290 1.411 RESID 41 (R): H 9.148 9.148 8.936 0.212 RESID 42 (I): N 126.999 126.999 121.816 5.183 RESID 42 (I): HA 5.342 5.342 5.108 0.234 RESID 42 (I): C 174.706 174.706 174.998 -0.292 RESID 42 (I): CA 58.783 58.783 60.715 -1.932 RESID 42 (I): CB 40.394 40.394 40.703 -0.309 RESID 42 (I): H 9.237 9.237 8.846 0.391 RESID 43 (V): N 126.775 126.775 128.825 -2.050 RESID 43 (V): HA 5.348 5.348 5.005 0.343 RESID 43 (V): C 175.795 175.795 175.729 0.066 RESID 43 (V): CA 60.604 60.604 60.607 -0.003 RESID 43 (V): CB 35.179 35.179 32.468 2.711 RESID 43 (V): H 9.369 9.369 9.064 0.305 RESID 44 (Y): N 122.788 122.788 125.290 -2.502 RESID 44 (Y): HA 6.244 6.244 5.935 0.309 RESID 44 (Y): C 174.353 174.353 174.399 -0.046 RESID 44 (Y): CA 55.410 55.410 54.304 1.106 RESID 44 (Y): CB 43.350 43.350 40.140 3.210 RESID 44 (Y): H 9.253 9.253 8.820 0.433 RESID 45 (S): N 114.339 114.339 117.592 -3.253 RESID 45 (S): HA 5.208 5.208 5.096 0.112 RESID 45 (S): C 171.693 171.693 172.156 -0.463 RESID 45 (S): CA 55.870 55.870 54.371 1.499 RESID 45 (S): CB 65.646 65.646 65.516 0.131 RESID 45 (S): H 8.797 8.797 9.131 -0.334 RESID 46 (P): HA 4.386 4.386 4.773 -0.387 RESID 46 (P): C 177.666 177.666 176.682 0.984 RESID 46 (P): CA 62.692 62.692 62.429 0.263 RESID 46 (P): CB 32.017 32.017 31.939 0.078 RESID 47 (S): N 118.732 118.732 117.551 1.181 RESID 47 (S): HA 4.069 4.069 4.189 -0.120 RESID 47 (S): C 175.055 175.055 175.318 -0.263 RESID 47 (S): CA 60.992 60.992 60.653 0.340 RESID 47 (S): CB 63.541 63.541 63.359 0.182 RESID 47 (S): H 8.648 8.648 8.589 0.059 RESID 48 (V): N 117.213 117.213 118.564 -1.351 RESID 48 (V): HA 4.082 4.082 4.077 0.005 RESID 48 (V): C 175.456 175.456 174.453 1.003 RESID 48 (V): CA 62.987 62.987 63.110 -0.123 RESID 48 (V): CB 32.869 32.869 32.981 -0.112 RESID 48 (V): H 7.640 7.640 8.107 -0.467 RESID 49 (E): N 119.528 119.528 118.301 1.227 RESID 49 (E): HA 4.148 4.148 4.355 -0.207 RESID 49 (E): C 176.081 176.081 174.784 1.297 RESID 49 (E): CA 57.174 57.174 56.039 1.135 RESID 49 (E): CB 30.168 30.168 31.054 -0.886 RESID 49 (E): H 8.150 8.150 7.792 0.358 RESID 50 (G): N 108.013 108.013 109.063 -1.050 RESID 50 (G): C 173.617 173.617 173.562 0.055 RESID 50 (G): CA 45.410 45.410 44.609 0.801 RESID 50 (G): H 8.144 8.144 8.194 -0.050 RESID 51 (S): N 115.893 115.893 120.817 -4.924 RESID 51 (S): HA 4.604 4.604 4.838 -0.234 RESID 51 (S): CA 58.145 58.145 58.309 -0.164 RESID 51 (S): CB 64.429 64.429 63.753 0.676 RESID 51 (S): H 8.248 8.248 8.348 -0.100 RESID 52 (S): HA 4.795 4.795 5.602 -0.807 RESID 52 (S): C 173.840 173.840 174.134 -0.294 RESID 52 (S): CA 58.319 58.319 56.853 1.466 RESID 52 (S): CB 65.231 65.231 66.149 -0.918 RESID 53 (T): N 121.052 121.052 118.485 2.567 RESID 53 (T): HA 4.294 4.294 4.399 -0.105 RESID 53 (T): C 171.241 171.241 171.873 -0.632 RESID 53 (T): CA 62.799 62.799 61.655 1.144 RESID 53 (T): CB 70.995 70.995 72.117 -1.122 RESID 53 (T): H 8.344 8.344 8.385 -0.041 RESID 54 (E): N 125.190 125.190 125.118 0.072 RESID 54 (E): HA 5.614 5.614 5.476 0.138 RESID 54 (E): C 175.175 175.175 175.547 -0.372 RESID 54 (E): CA 54.512 54.512 54.462 0.050 RESID 54 (E): CB 33.671 33.671 31.314 2.357 RESID 54 (E): H 8.458 8.458 8.468 -0.010 RESID 55 (L): N 125.745 125.745 126.411 -0.666 RESID 55 (L): HA 4.855 4.855 4.661 0.194 RESID 55 (L): C 175.121 175.121 175.331 -0.210 RESID 55 (L): CA 54.006 54.006 53.975 0.031 RESID 55 (L): CB 45.736 45.736 44.473 1.263 RESID 55 (L): H 9.755 9.755 8.720 1.035 RESID 56 (N): N 120.517 120.517 120.614 -0.097 RESID 56 (N): HA 5.564 5.564 5.642 -0.078 RESID 56 (N): C 174.180 174.180 174.123 0.057 RESID 56 (N): CA 53.275 53.275 52.232 1.043 RESID 56 (N): CB 41.451 41.451 40.178 1.273 RESID 56 (N): H 8.727 8.727 8.514 0.213 RESID 57 (L): N 123.534 123.534 126.324 -2.790 RESID 57 (L): HA 5.135 5.135 5.057 0.078 RESID 57 (L): C 174.960 174.960 175.031 -0.071 RESID 57 (L): CA 52.125 52.125 51.547 0.578 RESID 57 (L): CB 44.808 44.808 44.630 0.178 RESID 57 (L): H 9.075 9.075 8.842 0.233 RESID 58 (P): HA 5.055 5.055 4.588 0.467 RESID 58 (P): C 176.897 176.897 178.471 -1.574 RESID 58 (P): CA 62.590 62.590 62.589 0.001 RESID 58 (P): CB 33.867 33.867 32.191 1.676 RESID 59 (E): N 117.522 117.522 120.166 -2.644 RESID 59 (E): HA 3.981 3.981 4.101 -0.120 RESID 59 (E): C 175.246 175.246 176.691 -1.445 RESID 59 (E): CA 58.905 58.905 59.794 -0.889 RESID 59 (E): CB 28.924 28.924 28.962 -0.038 RESID 59 (E): H 8.905 8.905 8.749 0.156 RESID 60 (T): N 106.153 106.153 112.001 -5.848 RESID 60 (T): HA 4.155 4.155 4.451 -0.296 RESID 60 (T): C 175.087 175.087 173.427 1.660 RESID 60 (T): CA 61.646 61.646 60.387 1.259 RESID 60 (T): CB 69.638 69.638 68.161 1.477 RESID 60 (T): H 7.056 7.056 7.808 -0.752 RESID 61 (A): N 125.590 125.590 124.080 1.510 RESID 61 (A): HA 4.350 4.350 4.258 0.092 RESID 61 (A): C 176.988 176.988 175.723 1.265 RESID 61 (A): CA 53.470 53.470 52.177 1.293 RESID 61 (A): CB 21.224 21.224 20.003 1.220 RESID 61 (A): H 7.808 7.808 8.430 -0.622 RESID 62 (N): HA 3.663 3.663 3.683 -0.020 RESID 62 (N): C 171.666 171.666 172.584 -0.918 RESID 62 (N): CA 52.178 52.178 52.138 0.040 RESID 62 (N): CB 39.676 39.676 39.975 -0.299 RESID 63 (S): N 109.802 109.802 113.869 -4.067 RESID 63 (S): HA 4.341 4.341 4.524 -0.183 RESID 63 (S): C 172.378 172.378 172.578 -0.200 RESID 63 (S): CA 56.541 56.541 57.184 -0.642 RESID 63 (S): CB 65.498 65.498 65.529 -0.031 RESID 63 (S): H 6.764 6.764 6.725 0.039 RESID 64 (V): N 117.873 117.873 122.232 -4.359 RESID 64 (V): HA 4.440 4.440 4.468 -0.028 RESID 64 (V): C 171.395 171.395 174.273 -2.878 RESID 64 (V): CA 60.744 60.744 59.473 1.271 RESID 64 (V): CB 35.091 35.091 35.395 -0.304 RESID 64 (V): H 8.793 8.793 8.783 0.010 RESID 65 (T): N 123.328 123.328 125.123 -1.795 RESID 65 (T): HA 4.703 4.703 4.544 0.159 RESID 65 (T): C 173.608 173.608 173.862 -0.254 RESID 65 (T): CA 62.094 62.094 62.105 -0.011 RESID 65 (T): CB 69.754 69.754 68.789 0.965 RESID 65 (T): H 8.377 8.377 8.462 -0.085 RESID 66 (L): N 130.029 130.029 128.986 1.043 RESID 66 (L): HA 4.351 4.351 4.248 0.103 RESID 66 (L): C 174.738 174.738 176.403 -1.665 RESID 66 (L): CA 53.558 53.558 54.753 -1.195 RESID 66 (L): CB 41.206 41.206 42.164 -0.958 RESID 66 (L): H 9.232 9.232 8.667 0.565 RESID 67 (S): N 117.107 117.107 114.279 2.828 RESID 67 (S): HA 4.936 4.936 5.204 -0.268 RESID 67 (S): C 172.509 172.509 174.391 -1.882 RESID 67 (S): CA 57.340 57.340 56.289 1.051 RESID 67 (S): CB 66.115 66.115 66.665 -0.550 RESID 67 (S): H 8.174 8.174 8.276 -0.102 RESID 68 (D): N 116.924 116.924 118.049 -1.125 RESID 68 (D): HA 4.354 4.354 4.332 0.022 RESID 68 (D): C 175.654 175.654 175.641 0.013 RESID 68 (D): CA 55.602 55.602 55.610 -0.008 RESID 68 (D): CB 39.714 39.714 39.857 -0.143 RESID 68 (D): H 9.003 9.003 8.320 0.683 RESID 69 (L): N 116.713 116.713 117.240 -0.527 RESID 69 (L): HA 4.336 4.336 4.107 0.229 RESID 69 (L): C 175.793 175.793 177.120 -1.327 RESID 69 (L): CA 53.547 53.547 55.060 -1.513 RESID 69 (L): CB 41.034 41.034 42.695 -1.661 RESID 69 (L): H 8.605 8.605 6.947 1.658 RESID 70 (Q): N 118.301 118.301 119.268 -0.967 RESID 70 (Q): HA 4.766 4.766 4.818 -0.052 RESID 70 (Q): C 174.178 174.178 173.806 0.372 RESID 70 (Q): CA 52.948 52.948 52.287 0.661 RESID 70 (Q): CB 30.626 30.626 31.162 -0.536 RESID 70 (Q): H 8.288 8.288 8.466 -0.178 RESID 71 (P): HA 5.252 5.252 4.241 1.011 RESID 71 (P): C 177.837 177.837 177.243 0.594 RESID 71 (P): CA 63.098 63.098 63.742 -0.644 RESID 71 (P): CB 33.393 33.393 31.541 1.852 RESID 72 (G): N 111.077 111.077 111.695 -0.618 RESID 72 (G): C 174.621 174.621 173.277 1.344 RESID 72 (G): CA 47.226 47.226 45.113 2.113 RESID 72 (G): H 7.348 7.348 8.438 -1.090 RESID 73 (V): N 120.434 120.434 118.775 1.659 RESID 73 (V): HA 4.112 4.112 4.366 -0.254 RESID 73 (V): C 173.963 173.963 174.628 -0.665 RESID 73 (V): CA 61.694 61.694 60.589 1.105 RESID 73 (V): CB 35.423 35.423 35.959 -0.536 RESID 73 (V): H 7.670 7.670 8.503 -0.833 RESID 74 (Q): N 123.606 123.606 125.293 -1.687 RESID 74 (Q): HA 4.207 4.207 4.447 -0.240 RESID 74 (Q): C 174.283 174.283 174.569 -0.286 RESID 74 (Q): CA 56.505 56.505 55.491 1.014 RESID 74 (Q): CB 30.475 30.475 28.861 1.614 RESID 74 (Q): H 8.263 8.263 8.677 -0.414 RESID 75 (Y): N 127.153 127.153 127.852 -0.699 RESID 75 (Y): HA 4.740 4.740 4.790 -0.050 RESID 75 (Y): C 174.412 174.412 174.474 -0.062 RESID 75 (Y): CA 59.183 59.183 57.131 2.052 RESID 75 (Y): CB 40.881 40.881 40.675 0.207 RESID 75 (Y): H 8.916 8.916 9.139 -0.223 RESID 76 (N): N 120.363 120.363 123.985 -3.622 RESID 76 (N): HA 5.193 5.193 4.921 0.272 RESID 76 (N): C 174.903 174.903 174.280 0.623 RESID 76 (N): CA 52.839 52.839 53.663 -0.824 RESID 76 (N): CB 40.339 40.339 39.593 0.746 RESID 76 (N): H 9.014 9.014 8.814 0.200 RESID 77 (I): N 127.376 127.376 127.852 -0.476 RESID 77 (I): HA 4.648 4.648 4.416 0.232 RESID 77 (I): C 173.510 173.510 174.924 -1.414 RESID 77 (I): CA 61.356 61.356 61.135 0.221 RESID 77 (I): CB 40.911 40.911 38.000 2.911 RESID 77 (I): H 9.466 9.466 8.995 0.471 RESID 78 (T): N 124.282 124.282 126.716 -2.434 RESID 78 (T): HA 5.117 5.117 5.546 -0.429 RESID 78 (T): C 173.140 173.140 173.727 -0.587 RESID 78 (T): CA 61.961 61.961 60.819 1.142 RESID 78 (T): CB 70.244 70.244 69.865 0.379 RESID 78 (T): H 9.535 9.535 8.714 0.821 RESID 79 (I): N 125.033 125.033 125.743 -0.710 RESID 79 (I): HA 4.591 4.591 4.309 0.282 RESID 79 (I): C 173.827 173.827 174.764 -0.937 RESID 79 (I): CA 60.748 60.748 58.097 2.651 RESID 79 (I): CB 41.270 41.270 38.351 2.919 RESID 79 (I): H 8.974 8.974 8.406 0.568 RESID 80 (Y): N 122.647 122.647 123.908 -1.261 RESID 80 (Y): HA 4.519 4.519 4.581 -0.062 RESID 80 (Y): C 177.072 177.072 173.972 3.100 RESID 80 (Y): CA 56.401 56.401 55.980 0.422 RESID 80 (Y): CB 40.900 40.900 40.179 0.721 RESID 80 (Y): H 9.137 9.137 8.855 0.282 RESID 81 (A): N 124.412 124.412 127.622 -3.210 RESID 81 (A): HA 4.753 4.753 3.285 1.468 RESID 81 (A): C 175.811 175.811 174.950 0.861 RESID 81 (A): CA 51.657 51.657 50.982 0.675 RESID 81 (A): CB 21.316 21.316 19.385 1.931 RESID 81 (A): H 8.764 8.764 8.788 -0.024 RESID 82 (V): N 120.278 120.278 124.368 -4.090 RESID 82 (V): HA 4.613 4.613 4.733 -0.120 RESID 82 (V): C 174.662 174.662 174.308 0.354 RESID 82 (V): CA 61.179 61.179 59.505 1.674 RESID 82 (V): CB 34.671 34.671 35.232 -0.561 RESID 82 (V): H 8.276 8.276 8.551 -0.275 RESID 83 (E): N 127.125 127.125 128.119 -0.994 RESID 83 (E): HA 4.537 4.537 4.597 -0.060 RESID 83 (E): C 175.133 175.133 175.782 -0.649 RESID 83 (E): CA 56.000 56.000 55.206 0.794 RESID 83 (E): CB 31.716 31.716 30.811 0.905 RESID 83 (E): H 8.849 8.849 8.445 0.404 RESID 84 (E): N 125.009 125.009 118.932 6.077 RESID 84 (E): HA 3.682 3.682 3.980 -0.298 RESID 84 (E): C 174.988 174.988 177.137 -2.149 RESID 84 (E): CA 59.362 59.362 59.420 -0.058 RESID 84 (E): CB 27.722 27.722 29.827 -2.105 RESID 84 (E): H 8.952 8.952 8.809 0.143 RESID 85 (N): N 119.010 119.010 112.816 6.194 RESID 85 (N): HA 4.706 4.706 4.748 -0.042 RESID 85 (N): C 174.499 174.499 174.444 0.055 RESID 85 (N): CA 53.953 53.953 53.526 0.427 RESID 85 (N): CB 39.030 39.030 39.712 -0.681 RESID 85 (N): H 8.412 8.412 8.380 0.032 RESID 86 (Q): N 119.080 119.080 118.669 0.411 RESID 86 (Q): HA 4.604 4.604 4.475 0.129 RESID 86 (Q): C 174.270 174.270 174.813 -0.543 RESID 86 (Q): CA 55.292 55.292 54.660 0.632 RESID 86 (Q): CB 32.011 32.011 30.726 1.286 RESID 86 (Q): H 8.086 8.086 7.917 0.169 RESID 87 (E): N 120.589 120.589 119.798 0.791 RESID 87 (E): HA 5.214 5.214 4.883 0.331 RESID 87 (E): C 176.092 176.092 175.680 0.412 RESID 87 (E): CA 54.722 54.722 55.403 -0.681 RESID 87 (E): CB 33.715 33.715 32.738 0.977 RESID 87 (E): H 8.498 8.498 8.496 0.002 RESID 88 (S): N 116.013 116.013 121.493 -5.480 RESID 88 (S): HA 4.547 4.547 4.531 0.016 RESID 88 (S): C 175.202 175.202 175.413 -0.211 RESID 88 (S): CA 58.211 58.211 59.149 -0.938 RESID 88 (S): CB 66.959 66.959 64.115 2.844 RESID 88 (S): H 8.954 8.954 8.868 0.086 RESID 89 (T): N 114.798 114.798 114.445 0.353 RESID 89 (T): HA 4.520 4.520 4.364 0.156 RESID 89 (T): C 173.754 173.754 173.061 0.693 RESID 89 (T): CA 61.673 61.673 61.142 0.531 RESID 89 (T): CB 69.286 69.286 68.249 1.037 RESID 89 (T): H 8.559 8.559 8.400 0.159 RESID 90 (P): HA 4.155 4.155 4.446 -0.291 RESID 90 (P): C 177.970 177.970 176.435 1.535 RESID 90 (P): CA 62.725 62.725 61.904 0.821 RESID 90 (P): CB 32.403 32.403 32.722 -0.319 RESID 91 (V): N 120.679 120.679 124.010 -3.331 RESID 91 (V): HA 4.277 4.277 3.961 0.316 RESID 91 (V): C 173.958 173.958 174.862 -0.904 RESID 91 (V): CA 61.598 61.598 62.442 -0.844 RESID 91 (V): CB 33.947 33.947 32.578 1.369 RESID 91 (V): H 8.189 8.189 8.402 -0.213 RESID 92 (V): N 125.593 125.593 127.683 -2.090 RESID 92 (V): HA 5.007 5.007 4.686 0.321 RESID 92 (V): C 176.045 176.045 175.522 0.523 RESID 92 (V): CA 61.361 61.361 61.010 0.351 RESID 92 (V): CB 34.134 34.134 32.194 1.940 RESID 92 (V): H 8.300 8.300 8.455 -0.155 RESID 93 (I): N 127.733 127.733 124.695 3.038 RESID 93 (I): HA 4.416 4.416 4.670 -0.254 RESID 93 (I): C 174.071 174.071 174.412 -0.341 RESID 93 (I): CA 59.838 59.838 59.724 0.114 RESID 93 (I): CB 42.232 42.232 39.003 3.229 RESID 93 (I): H 9.471 9.471 9.039 0.432 RESID 94 (Q): N 123.610 123.610 127.110 -3.500 RESID 94 (Q): HA 5.541 5.541 4.912 0.629 RESID 94 (Q): C 175.328 175.328 175.233 0.095 RESID 94 (Q): CA 54.582 54.582 54.654 -0.072 RESID 94 (Q): CB 32.029 32.029 29.963 2.066 RESID 94 (Q): H 8.522 8.522 8.674 -0.152 RESID 95 (Q): N 123.044 123.044 124.427 -1.383 RESID 95 (Q): HA 4.510 4.510 4.700 -0.190 RESID 95 (Q): C 173.530 173.530 174.609 -1.079 RESID 95 (Q): CA 54.922 54.922 54.423 0.499 RESID 95 (Q): CB 32.523 32.523 32.614 -0.091 RESID 95 (Q): H 8.893 8.893 9.038 -0.145 RESID 96 (E): N 128.881 128.881 125.437 3.444 RESID 96 (E): HA 5.743 5.743 4.857 0.886 RESID 96 (E): C 178.926 178.926 176.509 2.417 RESID 96 (E): CA 54.819 54.819 55.838 -1.019 RESID 96 (E): CB 31.525 31.525 30.741 0.784 RESID 96 (E): H 8.913 8.913 8.727 0.186 RESID 97 (T): N 116.022 116.022 118.736 -2.714 RESID 97 (T): HA 4.344 4.344 4.388 -0.044 RESID 97 (T): C 176.660 176.660 175.714 0.946 RESID 97 (T): CA 61.453 61.453 62.763 -1.310 RESID 97 (T): CB 69.742 69.742 69.078 0.664 RESID 97 (T): H 8.740 8.740 8.946 -0.206 RESID 98 (T): N 110.068 110.068 122.372 -12.304 RESID 98 (T): HA 4.270 4.270 4.108 0.162 RESID 98 (T): C 173.859 173.859 175.358 -1.499 RESID 98 (T): CA 62.659 62.659 64.459 -1.800 RESID 98 (T): CB 69.654 69.654 68.924 0.730 RESID 98 (T): H 7.287 7.287 8.665 -1.378 RESID 99 (G): N 103.540 103.540 109.153 -5.613 RESID 99 (G): C 174.225 174.225 174.196 0.029 RESID 99 (G): CA 44.955 44.955 45.193 -0.238 RESID 99 (G): H 8.033 8.033 7.529 0.504 RESID 100 (T): N 114.887 114.887 119.479 -4.592 RESID 100 (T): HA 4.623 4.623 4.571 0.052 RESID 100 (T): C 172.336 172.336 172.806 -0.470 RESID 100 (T): CA 59.775 59.775 61.298 -1.523 RESID 100 (T): CB 70.644 70.644 68.401 2.243 RESID 100 (T): H 8.055 8.055 8.037 0.018 RESID 101 (P): HA 4.499 4.499 4.384 0.115 RESID 101 (P): C 177.344 177.344 176.579 0.765 RESID 101 (P): CA 63.108 63.108 63.322 -0.214 RESID 101 (P): CB 32.286 32.286 31.365 0.921 RESID 102 (R): N 122.476 122.476 122.904 -0.428 RESID 102 (R): HA 4.314 4.314 4.360 -0.046 RESID 102 (R): C 176.790 176.790 176.301 0.489 RESID 102 (R): CA 56.404 56.404 56.822 -0.418 RESID 102 (R): CB 31.265 31.265 30.775 0.490 RESID 102 (R): H 8.771 8.771 8.143 0.628 RESID 103 (S): HA 4.523 4.523 4.425 0.098 RESID 103 (S): CA 58.311 58.311 58.434 -0.123 RESID 103 (S): CB 64.168 64.168 62.991 1.177 RESID 104 (D): N 122.461 122.461 127.458 -4.997 RESID 104 (D): HA 4.648 4.648 4.628 0.020 RESID 104 (D): CA 54.566 54.566 55.216 -0.650 RESID 104 (D): CB 41.383 41.383 41.433 -0.050 RESID 104 (D): H 8.418 8.418 8.605 -0.187 RESID 105 (G): N 109.250 109.250 108.782 0.468 RESID 105 (G): C 173.987 173.987 173.664 0.323 RESID 105 (G): CA 45.773 45.773 44.683 1.090 RESID 105 (G): H 8.390 8.390 8.261 0.129 N HA C CA CB H RESID 7 (T): ----- -0.113 ----- 0.429 2.005 ----- RESID 8 (T): -3.198 0.165 -0.350 -1.298 0.672 0.614 RESID 9 (A): 1.264 -0.260 -0.488 1.209 -0.073 -0.048 RESID 10 (P): ----- -0.176 -0.579 0.298 -0.748 ----- RESID 11 (D): -5.424 -0.305 -1.963 -0.952 -2.874 0.623 RESID 12 (A): -3.167 -0.136 0.344 0.596 -0.511 -0.454 RESID 13 (P): ----- -0.524 ----- -0.394 0.424 ----- RESID 14 (P): ----- 0.180 -0.713 0.081 0.476 ----- RESID 15 (D): -5.299 0.141 -2.183 -0.326 0.864 -0.043 RESID 16 (P): ----- 0.757 0.708 0.034 -1.064 ----- RESID 17 (T): -0.718 0.063 -1.454 -0.581 2.188 0.916 RESID 18 (V): -3.788 0.091 -0.691 0.141 0.394 -0.120 RESID 19 (D): 1.580 0.122 -0.224 -0.735 2.072 0.098 RESID 20 (Q): -2.726 -0.166 -0.368 0.999 -0.966 -0.230 RESID 21 (V): 0.015 0.332 -1.061 0.216 2.428 -0.124 RESID 22 (D): 3.156 -0.186 -0.304 1.892 -2.231 0.114 RESID 23 (D): -3.770 0.085 -0.903 -1.619 -0.628 -0.693 RESID 24 (T): -10.800 0.015 1.204 -1.440 3.123 -0.505 RESID 25 (S): 0.431 0.145 -0.445 -0.766 1.036 0.193 RESID 26 (I): -5.604 -0.526 0.329 0.637 2.276 -0.541 RESID 27 (V): 0.600 -0.221 0.881 1.778 0.444 0.034 RESID 28 (V): 4.069 -0.159 -0.334 1.284 -0.727 -0.283 RESID 29 (R): -1.468 -0.261 -1.215 0.306 1.267 0.625 RESID 30 (W): -7.567 -0.234 0.003 2.952 -1.098 -0.480 RESID 31 (S): ----- -0.006 -2.002 0.858 0.545 ----- RESID 32 (R): -5.236 -0.029 0.628 -0.408 2.358 -0.058 RESID 33 (P): ----- -0.135 -0.535 0.658 0.168 ----- RESID 34 (Q): 3.648 -0.115 1.519 1.303 0.966 1.761 RESID 35 (A): -0.248 0.080 -0.387 -0.011 0.532 0.899 RESID 36 (P): ----- 0.146 -0.155 -0.296 -1.301 ----- RESID 37 (I): -4.031 -0.399 0.753 2.215 -0.009 0.107 RESID 38 (T): -3.245 -0.325 -0.089 0.034 -0.458 0.809 RESID 39 (G): -0.240 ----- -2.346 -0.322 ----- -0.325 RESID 40 (Y): -4.578 -0.317 -0.264 0.207 0.082 -0.290 RESID 41 (R): 3.370 -0.175 -1.590 1.074 1.411 0.212 RESID 42 (I): 5.183 0.234 -0.292 -1.932 -0.309 0.391 RESID 43 (V): -2.050 0.343 0.066 -0.003 2.711 0.305 RESID 44 (Y): -2.502 0.309 -0.046 1.106 3.210 0.433 RESID 45 (S): -3.253 0.112 -0.463 1.499 0.131 -0.334 RESID 46 (P): ----- -0.387 0.984 0.263 0.078 ----- RESID 47 (S): 1.181 -0.120 -0.263 0.340 0.182 0.059 RESID 48 (V): -1.351 0.005 1.003 -0.123 -0.112 -0.467 RESID 49 (E): 1.227 -0.207 1.297 1.135 -0.886 0.358 RESID 50 (G): -1.050 ----- 0.055 0.801 ----- -0.050 RESID 51 (S): -4.924 -0.234 ----- -0.164 0.676 -0.100 RESID 52 (S): ----- -0.807 -0.294 1.466 -0.918 ----- RESID 53 (T): 2.567 -0.105 -0.632 1.144 -1.122 -0.041 RESID 54 (E): 0.072 0.138 -0.372 0.050 2.357 -0.010 RESID 55 (L): -0.666 0.194 -0.210 0.031 1.263 1.035 RESID 56 (N): -0.097 -0.078 0.057 1.043 1.273 0.213 RESID 57 (L): -2.790 0.078 -0.071 0.578 0.178 0.233 RESID 58 (P): ----- 0.467 -1.574 0.001 1.676 ----- RESID 59 (E): -2.644 -0.120 -1.445 -0.889 -0.038 0.156 RESID 60 (T): -5.848 -0.296 1.660 1.259 1.477 -0.752 RESID 61 (A): 1.510 0.092 1.265 1.293 1.220 -0.622 RESID 62 (N): ----- -0.020 -0.918 0.040 -0.299 ----- RESID 63 (S): -4.067 -0.183 -0.200 -0.642 -0.031 0.039 RESID 64 (V): -4.359 -0.028 -2.878 1.271 -0.304 0.010 RESID 65 (T): -1.795 0.159 -0.254 -0.011 0.965 -0.085 RESID 66 (L): 1.043 0.103 -1.665 -1.195 -0.958 0.565 RESID 67 (S): 2.828 -0.268 -1.882 1.051 -0.550 -0.102 RESID 68 (D): -1.125 0.022 0.013 -0.008 -0.143 0.683 RESID 69 (L): -0.527 0.229 -1.327 -1.513 -1.661 1.658 RESID 70 (Q): -0.967 -0.052 0.372 0.661 -0.536 -0.178 RESID 71 (P): ----- 1.011 0.594 -0.644 1.852 ----- RESID 72 (G): -0.618 ----- 1.344 2.113 ----- -1.090 RESID 73 (V): 1.659 -0.254 -0.665 1.105 -0.536 -0.833 RESID 74 (Q): -1.687 -0.240 -0.286 1.014 1.614 -0.414 RESID 75 (Y): -0.699 -0.050 -0.062 2.052 0.207 -0.223 RESID 76 (N): -3.622 0.272 0.623 -0.824 0.746 0.200 RESID 77 (I): -0.476 0.232 -1.414 0.221 2.911 0.471 RESID 78 (T): -2.434 -0.429 -0.587 1.142 0.379 0.821 RESID 79 (I): -0.710 0.282 -0.937 2.651 2.919 0.568 RESID 80 (Y): -1.261 -0.062 3.100 0.422 0.721 0.282 RESID 81 (A): -3.210 1.468 0.861 0.675 1.931 -0.024 RESID 82 (V): -4.090 -0.120 0.354 1.674 -0.561 -0.275 RESID 83 (E): -0.994 -0.060 -0.649 0.794 0.905 0.404 RESID 84 (E): 6.077 -0.298 -2.149 -0.058 -2.105 0.143 RESID 85 (N): 6.194 -0.042 0.055 0.427 -0.681 0.032 RESID 86 (Q): 0.411 0.129 -0.543 0.632 1.286 0.169 RESID 87 (E): 0.791 0.331 0.412 -0.681 0.977 0.002 RESID 88 (S): -5.480 0.016 -0.211 -0.938 2.844 0.086 RESID 89 (T): 0.353 0.156 0.693 0.531 1.037 0.159 RESID 90 (P): ----- -0.291 1.535 0.821 -0.319 ----- RESID 91 (V): -3.331 0.316 -0.904 -0.844 1.369 -0.213 RESID 92 (V): -2.090 0.321 0.523 0.351 1.940 -0.155 RESID 93 (I): 3.038 -0.254 -0.341 0.114 3.229 0.432 RESID 94 (Q): -3.500 0.629 0.095 -0.072 2.066 -0.152 RESID 95 (Q): -1.383 -0.190 -1.079 0.499 -0.091 -0.145 RESID 96 (E): 3.444 0.886 2.417 -1.019 0.784 0.186 RESID 97 (T): -2.714 -0.044 0.946 -1.310 0.664 -0.206 RESID 98 (T): -12.304 0.162 -1.499 -1.800 0.730 -1.378 RESID 99 (G): -5.613 ----- 0.029 -0.238 ----- 0.504 RESID 100 (T): -4.592 0.052 -0.470 -1.523 2.243 0.018 RESID 101 (P): ----- 0.115 0.765 -0.214 0.921 ----- RESID 102 (R): -0.428 -0.046 0.489 -0.418 0.490 0.628 RESID 103 (S): ----- 0.098 ----- -0.123 1.177 ----- RESID 104 (D): -4.997 0.020 ----- -0.650 -0.050 -0.187 RESID 105 (G): 0.468 ----- 0.323 1.090 ----- 0.129 DATA CS_STAT_INFO N RMS: 3.622 ppm Count: 83 Average Difference: 1.460 +/- 3.335 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 105 Average Difference: -0.014 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 1.052 ppm Count: 94 Average Difference: 0.201 +/- 1.038 ppm DATA CS_STAT_INFO CA RMS: 1.018 ppm Count: 100 Average Difference: -0.251 +/- 0.991 ppm DATA CS_STAT_INFO CB RMS: 1.402 ppm Count: 95 Average Difference: -0.582 +/- 1.282 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 83 Average Difference: -0.074 +/- 0.511 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.623 4.623 4.570 0.053 RESID 3 (H): CA 56.936 56.936 56.512 0.424 RESID 3 (H): CB 31.271 31.271 30.322 0.949 RESID 7 (T): HA 4.470 4.470 4.379 0.091 RESID 7 (T): CA 61.923 61.923 62.079 -0.156 RESID 7 (T): CB 70.142 70.142 69.454 0.688 RESID 8 (T): N 116.706 116.706 121.877 -5.171 RESID 8 (T): HA 4.371 4.371 4.233 0.138 RESID 8 (T): C 173.590 173.590 173.642 -0.052 RESID 8 (T): CA 61.606 61.606 63.386 -1.780 RESID 8 (T): CB 70.303 70.303 69.240 1.063 RESID 8 (T): H 8.238 8.238 8.466 -0.228 RESID 9 (A): N 127.030 127.030 130.814 -3.784 RESID 9 (A): HA 4.293 4.293 4.670 -0.377 RESID 9 (A): C 175.005 175.005 175.556 -0.551 RESID 9 (A): CA 50.813 50.813 49.557 1.256 RESID 9 (A): CB 18.430 18.430 19.579 -1.149 RESID 9 (A): H 8.220 8.220 8.302 -0.082 RESID 10 (P): HA 4.329 4.329 4.549 -0.220 RESID 10 (P): C 175.138 175.138 175.286 -0.148 RESID 10 (P): CA 62.797 62.797 62.612 0.185 RESID 10 (P): CB 31.837 31.837 32.887 -1.050 RESID 11 (D): N 116.244 116.244 118.958 -2.714 RESID 11 (D): HA 4.410 4.410 4.784 -0.374 RESID 11 (D): C 174.009 174.009 174.940 -0.931 RESID 11 (D): CA 53.383 53.383 53.072 0.311 RESID 11 (D): CB 39.829 39.829 44.015 -4.186 RESID 11 (D): H 9.038 9.038 8.195 0.843 RESID 12 (A): N 120.012 120.012 124.044 -4.032 RESID 12 (A): HA 4.467 4.467 4.597 -0.130 RESID 12 (A): C 175.669 175.669 175.394 0.275 RESID 12 (A): CA 50.240 50.240 50.137 0.103 RESID 12 (A): CB 17.910 17.910 18.758 -0.848 RESID 12 (A): H 7.944 7.944 8.180 -0.236 RESID 13 (P): HA 4.489 4.489 4.921 -0.432 RESID 13 (P): CA 61.325 61.325 61.819 -0.494 RESID 13 (P): CB 31.829 31.829 31.420 0.409 RESID 14 (P): HA 4.486 4.486 4.320 0.166 RESID 14 (P): C 175.966 175.966 176.208 -0.242 RESID 14 (P): CA 62.995 62.995 62.853 0.142 RESID 14 (P): CB 32.629 32.629 32.434 0.195 RESID 15 (D): N 117.405 117.405 121.991 -4.586 RESID 15 (D): HA 4.558 4.558 4.436 0.122 RESID 15 (D): C 173.011 173.011 174.950 -1.939 RESID 15 (D): CA 54.230 54.230 54.689 -0.459 RESID 15 (D): CB 41.322 41.322 40.470 0.852 RESID 15 (D): H 8.470 8.470 8.525 -0.055 RESID 16 (P): HA 5.352 5.352 4.666 0.686 RESID 16 (P): C 177.534 177.534 176.458 1.076 RESID 16 (P): CA 63.604 63.604 63.114 0.490 RESID 16 (P): CB 31.484 31.484 32.872 -1.388 RESID 17 (T): N 117.955 117.955 118.792 -0.837 RESID 17 (T): HA 4.563 4.563 4.565 -0.002 RESID 17 (T): C 172.578 172.578 174.005 -1.427 RESID 17 (T): CA 61.093 61.093 61.418 -0.325 RESID 17 (T): CB 72.478 72.478 70.561 1.917 RESID 17 (T): H 9.415 9.415 8.655 0.760 RESID 18 (V): N 124.494 124.494 128.135 -3.641 RESID 18 (V): HA 4.372 4.372 4.181 0.191 RESID 18 (V): C 175.392 175.392 176.117 -0.725 RESID 18 (V): CA 62.850 62.850 62.732 0.118 RESID 18 (V): CB 32.074 32.074 31.724 0.350 RESID 18 (V): H 8.645 8.645 8.740 -0.095 RESID 19 (D): N 129.904 129.904 128.544 1.360 RESID 19 (D): HA 4.723 4.723 4.534 0.189 RESID 19 (D): C 175.427 175.427 175.624 -0.197 RESID 19 (D): CA 54.903 54.903 56.052 -1.149 RESID 19 (D): CB 44.271 44.271 41.914 2.357 RESID 19 (D): H 8.805 8.805 8.551 0.254 RESID 20 (Q): N 115.835 115.835 117.935 -2.100 RESID 20 (Q): HA 4.450 4.450 4.588 -0.138 RESID 20 (Q): C 173.593 173.593 173.959 -0.366 RESID 20 (Q): CA 55.945 55.945 54.946 0.999 RESID 20 (Q): CB 31.989 31.989 33.096 -1.107 RESID 20 (Q): H 7.431 7.431 7.735 -0.304 RESID 21 (V): N 122.956 122.956 122.356 0.600 RESID 21 (V): HA 4.719 4.719 4.258 0.461 RESID 21 (V): C 173.753 173.753 174.959 -1.206 RESID 21 (V): CA 61.319 61.319 61.221 0.098 RESID 21 (V): CB 35.003 35.003 33.053 1.950 RESID 21 (V): H 8.317 8.317 8.438 -0.121 RESID 22 (D): N 129.722 129.722 127.178 2.544 RESID 22 (D): HA 4.754 4.754 5.171 -0.417 RESID 22 (D): C 176.114 176.114 176.638 -0.524 RESID 22 (D): CA 53.639 53.639 52.318 1.321 RESID 22 (D): CB 41.377 41.377 44.201 -2.824 RESID 22 (D): H 8.778 8.778 8.654 0.124 RESID 23 (D): N 115.970 115.970 118.819 -2.849 RESID 23 (D): HA 4.634 4.634 4.436 0.198 RESID 23 (D): C 175.820 175.820 176.157 -0.337 RESID 23 (D): CA 56.327 56.327 57.221 -0.894 RESID 23 (D): CB 40.906 40.906 41.057 -0.151 RESID 23 (D): H 8.049 8.049 8.797 -0.748 RESID 24 (T): N 97.756 97.756 107.782 -10.026 RESID 24 (T): HA 4.566 4.566 4.582 -0.016 RESID 24 (T): C 174.274 174.274 173.066 1.208 RESID 24 (T): CA 59.595 59.595 60.583 -0.988 RESID 24 (T): CB 71.670 71.670 68.673 2.997 RESID 24 (T): H 7.392 7.392 8.078 -0.686 RESID 25 (S): N 116.249 116.249 116.308 -0.059 RESID 25 (S): HA 5.440 5.440 5.384 0.056 RESID 25 (S): C 171.891 171.891 172.357 -0.466 RESID 25 (S): CA 57.670 57.670 58.441 -0.771 RESID 25 (S): CB 67.439 67.439 66.333 1.106 RESID 25 (S): H 7.693 7.693 7.484 0.209 RESID 26 (I): N 118.594 118.594 123.822 -5.228 RESID 26 (I): HA 4.414 4.414 4.813 -0.399 RESID 26 (I): C 174.020 174.020 173.607 0.413 RESID 26 (I): CA 61.134 61.134 60.536 0.598 RESID 26 (I): CB 45.088 45.088 42.896 2.192 RESID 26 (I): H 8.141 8.141 8.677 -0.536 RESID 27 (V): N 126.778 126.778 125.609 1.169 RESID 27 (V): HA 4.973 4.973 5.262 -0.289 RESID 27 (V): C 175.692 175.692 175.083 0.609 RESID 27 (V): CA 61.449 61.449 59.488 1.961 RESID 27 (V): CB 33.813 33.813 33.245 0.568 RESID 27 (V): H 8.642 8.642 8.560 0.082 RESID 28 (V): N 127.624 127.624 123.744 3.880 RESID 28 (V): HA 4.860 4.860 4.905 -0.045 RESID 28 (V): C 173.467 173.467 173.950 -0.483 RESID 28 (V): CA 60.454 60.454 59.541 0.913 RESID 28 (V): CB 34.952 34.952 35.984 -1.032 RESID 28 (V): H 8.656 8.656 8.919 -0.263 RESID 29 (R): N 123.905 123.905 124.783 -0.878 RESID 29 (R): HA 4.717 4.717 4.958 -0.241 RESID 29 (R): C 174.147 174.147 175.173 -1.026 RESID 29 (R): CA 54.866 54.866 54.599 0.267 RESID 29 (R): CB 34.191 34.191 32.723 1.468 RESID 29 (R): H 9.075 9.075 8.438 0.637 RESID 30 (W): N 116.284 116.284 123.646 -7.362 RESID 30 (W): HA 4.846 4.846 5.083 -0.237 RESID 30 (W): C 174.778 174.778 175.367 -0.589 RESID 30 (W): CA 57.535 57.535 54.789 2.745 RESID 30 (W): CB 30.298 30.298 30.969 -0.671 RESID 30 (W): H 7.512 7.512 7.969 -0.457 RESID 31 (S): HA 4.747 4.747 4.753 -0.006 RESID 31 (S): C 172.773 172.773 174.127 -1.354 RESID 31 (S): CA 57.875 57.875 57.373 0.502 RESID 31 (S): CB 64.093 64.093 63.030 1.063 RESID 32 (R): N 122.062 122.062 126.108 -4.046 RESID 32 (R): HA 4.879 4.879 4.760 0.119 RESID 32 (R): C 175.788 175.788 175.228 0.560 RESID 32 (R): CA 55.285 55.285 55.934 -0.649 RESID 32 (R): CB 31.420 31.420 29.348 2.072 RESID 32 (R): H 8.337 8.337 8.250 0.087 RESID 33 (P): HA 4.476 4.476 4.562 -0.086 RESID 33 (P): C 175.739 175.739 176.763 -1.024 RESID 33 (P): CA 62.966 62.966 61.711 1.255 RESID 33 (P): CB 32.975 32.975 32.915 0.060 RESID 34 (Q): N 122.510 122.510 120.820 1.690 RESID 34 (Q): HA 4.154 4.154 4.194 -0.040 RESID 34 (Q): C 177.396 177.396 175.651 1.745 RESID 34 (Q): CA 57.503 57.503 56.886 0.617 RESID 34 (Q): CB 29.646 29.646 28.926 0.720 RESID 34 (Q): H 10.310 10.310 8.600 1.710 RESID 35 (A): N 123.797 123.797 124.095 -0.298 RESID 35 (A): HA 4.478 4.478 4.431 0.047 RESID 35 (A): C 174.959 174.959 175.631 -0.672 RESID 35 (A): CA 50.867 50.867 50.387 0.480 RESID 35 (A): CB 19.170 19.170 18.875 0.295 RESID 35 (A): H 8.725 8.725 7.806 0.919 RESID 36 (P): HA 4.583 4.583 4.524 0.059 RESID 36 (P): C 175.555 175.555 175.773 -0.218 RESID 36 (P): CA 63.002 63.002 63.030 -0.028 RESID 36 (P): CB 29.975 29.975 31.286 -1.311 RESID 37 (I): N 114.656 114.656 118.723 -4.067 RESID 37 (I): HA 4.400 4.400 4.617 -0.217 RESID 37 (I): C 176.204 176.204 175.647 0.557 RESID 37 (I): CA 61.111 61.111 59.105 2.006 RESID 37 (I): CB 41.642 41.642 40.517 1.125 RESID 37 (I): H 7.946 7.946 7.921 0.025 RESID 38 (T): N 109.332 109.332 113.220 -3.888 RESID 38 (T): HA 4.576 4.576 4.640 -0.064 RESID 38 (T): C 175.325 175.325 175.328 -0.003 RESID 38 (T): CA 61.858 61.858 62.094 -0.236 RESID 38 (T): CB 69.971 69.971 70.091 -0.120 RESID 38 (T): H 9.767 9.767 8.958 0.809 RESID 39 (G): N 109.326 109.326 109.692 -0.366 RESID 39 (G): C 169.390 169.390 171.852 -2.462 RESID 39 (G): CA 45.640 45.640 45.899 -0.259 RESID 39 (G): H 7.641 7.641 7.946 -0.305 RESID 40 (Y): N 113.638 113.638 118.371 -4.733 RESID 40 (Y): HA 5.352 5.352 5.738 -0.386 RESID 40 (Y): C 174.719 174.719 175.129 -0.410 RESID 40 (Y): CA 56.989 56.989 56.388 0.601 RESID 40 (Y): CB 43.319 43.319 42.849 0.470 RESID 40 (Y): H 8.470 8.470 8.717 -0.247 RESID 41 (R): N 125.140 125.140 121.921 3.219 RESID 41 (R): HA 5.282 5.282 5.349 -0.067 RESID 41 (R): C 173.714 173.714 175.142 -1.428 RESID 41 (R): CA 55.769 55.769 53.802 1.967 RESID 41 (R): CB 34.701 34.701 32.555 2.146 RESID 41 (R): H 9.148 9.148 8.899 0.249 RESID 42 (I): N 126.999 126.999 121.616 5.383 RESID 42 (I): HA 5.342 5.342 5.093 0.249 RESID 42 (I): C 174.706 174.706 175.210 -0.504 RESID 42 (I): CA 58.783 58.783 60.931 -2.148 RESID 42 (I): CB 40.394 40.394 40.609 -0.215 RESID 42 (I): H 9.237 9.237 8.808 0.429 RESID 43 (V): N 126.775 126.775 128.774 -1.999 RESID 43 (V): HA 5.348 5.348 4.954 0.394 RESID 43 (V): C 175.795 175.795 175.585 0.210 RESID 43 (V): CA 60.604 60.604 60.905 -0.301 RESID 43 (V): CB 35.179 35.179 33.207 1.972 RESID 43 (V): H 9.369 9.369 9.114 0.255 RESID 44 (Y): N 122.788 122.788 126.457 -3.669 RESID 44 (Y): HA 6.244 6.244 5.972 0.272 RESID 44 (Y): C 174.353 174.353 174.843 -0.490 RESID 44 (Y): CA 55.410 55.410 54.150 1.260 RESID 44 (Y): CB 43.350 43.350 39.613 3.737 RESID 44 (Y): H 9.253 9.253 8.890 0.363 RESID 45 (S): N 114.339 114.339 116.598 -2.259 RESID 45 (S): HA 5.208 5.208 5.042 0.166 RESID 45 (S): C 171.693 171.693 172.294 -0.601 RESID 45 (S): CA 55.870 55.870 55.049 0.821 RESID 45 (S): CB 65.646 65.646 65.184 0.462 RESID 45 (S): H 8.797 8.797 9.080 -0.283 RESID 46 (P): HA 4.386 4.386 4.956 -0.570 RESID 46 (P): C 177.666 177.666 176.947 0.719 RESID 46 (P): CA 62.692 62.692 62.240 0.452 RESID 46 (P): CB 32.017 32.017 32.033 -0.016 RESID 47 (S): N 118.732 118.732 117.553 1.179 RESID 47 (S): HA 4.069 4.069 4.215 -0.146 RESID 47 (S): C 175.055 175.055 175.487 -0.432 RESID 47 (S): CA 60.992 60.992 60.417 0.575 RESID 47 (S): CB 63.541 63.541 63.508 0.033 RESID 47 (S): H 8.648 8.648 8.385 0.263 RESID 48 (V): N 117.213 117.213 115.739 1.474 RESID 48 (V): HA 4.082 4.082 4.247 -0.165 RESID 48 (V): C 175.456 175.456 174.689 0.767 RESID 48 (V): CA 62.987 62.987 62.679 0.308 RESID 48 (V): CB 32.869 32.869 32.650 0.219 RESID 48 (V): H 7.640 7.640 8.003 -0.363 RESID 49 (E): N 119.528 119.528 119.187 0.341 RESID 49 (E): HA 4.148 4.148 4.308 -0.160 RESID 49 (E): C 176.081 176.081 174.431 1.650 RESID 49 (E): CA 57.174 57.174 55.816 1.359 RESID 49 (E): CB 30.168 30.168 31.827 -1.659 RESID 49 (E): H 8.150 8.150 7.708 0.442 RESID 50 (G): N 108.013 108.013 108.123 -0.110 RESID 50 (G): C 173.617 173.617 173.116 0.501 RESID 50 (G): CA 45.410 45.410 44.822 0.588 RESID 50 (G): H 8.144 8.144 8.224 -0.080 RESID 51 (S): N 115.893 115.893 117.711 -1.818 RESID 51 (S): HA 4.604 4.604 4.714 -0.110 RESID 51 (S): CA 58.145 58.145 57.679 0.466 RESID 51 (S): CB 64.429 64.429 63.590 0.839 RESID 51 (S): H 8.248 8.248 8.562 -0.314 RESID 52 (S): HA 4.795 4.795 5.499 -0.704 RESID 52 (S): C 173.840 173.840 173.817 0.023 RESID 52 (S): CA 58.319 58.319 57.914 0.405 RESID 52 (S): CB 65.231 65.231 65.340 -0.109 RESID 53 (T): N 121.052 121.052 119.032 2.020 RESID 53 (T): HA 4.294 4.294 4.428 -0.134 RESID 53 (T): C 171.241 171.241 171.682 -0.441 RESID 53 (T): CA 62.799 62.799 61.293 1.506 RESID 53 (T): CB 70.995 70.995 72.080 -1.085 RESID 53 (T): H 8.344 8.344 8.440 -0.096 RESID 54 (E): N 125.190 125.190 125.966 -0.776 RESID 54 (E): HA 5.614 5.614 5.601 0.013 RESID 54 (E): C 175.175 175.175 175.402 -0.227 RESID 54 (E): CA 54.512 54.512 54.152 0.360 RESID 54 (E): CB 33.671 33.671 31.437 2.234 RESID 54 (E): H 8.458 8.458 8.515 -0.057 RESID 55 (L): N 125.745 125.745 126.432 -0.687 RESID 55 (L): HA 4.855 4.855 4.736 0.119 RESID 55 (L): C 175.121 175.121 174.816 0.305 RESID 55 (L): CA 54.006 54.006 53.936 0.070 RESID 55 (L): CB 45.736 45.736 44.991 0.745 RESID 55 (L): H 9.755 9.755 8.720 1.035 RESID 56 (N): N 120.517 120.517 120.306 0.211 RESID 56 (N): HA 5.564 5.564 5.756 -0.192 RESID 56 (N): C 174.180 174.180 174.090 0.090 RESID 56 (N): CA 53.275 53.275 52.342 0.933 RESID 56 (N): CB 41.451 41.451 39.922 1.529 RESID 56 (N): H 8.727 8.727 8.509 0.218 RESID 57 (L): N 123.534 123.534 126.185 -2.651 RESID 57 (L): HA 5.135 5.135 5.048 0.087 RESID 57 (L): C 174.960 174.960 175.068 -0.108 RESID 57 (L): CA 52.125 52.125 51.581 0.544 RESID 57 (L): CB 44.808 44.808 44.058 0.750 RESID 57 (L): H 9.075 9.075 8.657 0.418 RESID 58 (P): HA 5.055 5.055 4.557 0.498 RESID 58 (P): C 176.897 176.897 178.428 -1.531 RESID 58 (P): CA 62.590 62.590 62.606 -0.016 RESID 58 (P): CB 33.867 33.867 32.126 1.741 RESID 59 (E): N 117.522 117.522 120.978 -3.456 RESID 59 (E): HA 3.981 3.981 4.115 -0.134 RESID 59 (E): C 175.246 175.246 176.821 -1.575 RESID 59 (E): CA 58.905 58.905 59.947 -1.042 RESID 59 (E): CB 28.924 28.924 28.993 -0.069 RESID 59 (E): H 8.905 8.905 8.912 -0.007 RESID 60 (T): N 106.153 106.153 112.041 -5.888 RESID 60 (T): HA 4.155 4.155 4.454 -0.299 RESID 60 (T): C 175.087 175.087 173.293 1.794 RESID 60 (T): CA 61.646 61.646 59.940 1.706 RESID 60 (T): CB 69.638 69.638 68.233 1.405 RESID 60 (T): H 7.056 7.056 7.795 -0.739 RESID 61 (A): N 125.590 125.590 123.989 1.601 RESID 61 (A): HA 4.350 4.350 4.173 0.177 RESID 61 (A): C 176.988 176.988 175.719 1.269 RESID 61 (A): CA 53.470 53.470 52.473 0.997 RESID 61 (A): CB 21.224 21.224 19.826 1.397 RESID 61 (A): H 7.808 7.808 8.379 -0.571 RESID 62 (N): HA 3.663 3.663 3.545 0.118 RESID 62 (N): C 171.666 171.666 172.571 -0.905 RESID 62 (N): CA 52.178 52.178 52.097 0.081 RESID 62 (N): CB 39.676 39.676 39.689 -0.013 RESID 63 (S): N 109.802 109.802 113.647 -3.845 RESID 63 (S): HA 4.341 4.341 4.486 -0.145 RESID 63 (S): C 172.378 172.378 172.430 -0.052 RESID 63 (S): CA 56.541 56.541 57.194 -0.653 RESID 63 (S): CB 65.498 65.498 64.976 0.522 RESID 63 (S): H 6.764 6.764 6.691 0.073 RESID 64 (V): N 117.873 117.873 121.786 -3.913 RESID 64 (V): HA 4.440 4.440 4.533 -0.093 RESID 64 (V): C 171.395 171.395 174.322 -2.927 RESID 64 (V): CA 60.744 60.744 59.442 1.302 RESID 64 (V): CB 35.091 35.091 34.743 0.348 RESID 64 (V): H 8.793 8.793 8.792 0.001 RESID 65 (T): N 123.328 123.328 124.543 -1.215 RESID 65 (T): HA 4.703 4.703 4.514 0.189 RESID 65 (T): C 173.608 173.608 174.037 -0.429 RESID 65 (T): CA 62.094 62.094 62.006 0.088 RESID 65 (T): CB 69.754 69.754 68.749 1.005 RESID 65 (T): H 8.377 8.377 8.497 -0.120 RESID 66 (L): N 130.029 130.029 129.094 0.935 RESID 66 (L): HA 4.351 4.351 4.243 0.108 RESID 66 (L): C 174.738 174.738 176.440 -1.702 RESID 66 (L): CA 53.558 53.558 54.577 -1.019 RESID 66 (L): CB 41.206 41.206 42.041 -0.835 RESID 66 (L): H 9.232 9.232 8.565 0.667 RESID 67 (S): N 117.107 117.107 114.659 2.448 RESID 67 (S): HA 4.936 4.936 5.090 -0.154 RESID 67 (S): C 172.509 172.509 173.950 -1.441 RESID 67 (S): CA 57.340 57.340 56.816 0.524 RESID 67 (S): CB 66.115 66.115 66.680 -0.564 RESID 67 (S): H 8.174 8.174 8.232 -0.058 RESID 68 (D): N 116.924 116.924 119.042 -2.118 RESID 68 (D): HA 4.354 4.354 4.246 0.108 RESID 68 (D): C 175.654 175.654 175.266 0.388 RESID 68 (D): CA 55.602 55.602 55.211 0.391 RESID 68 (D): CB 39.714 39.714 40.349 -0.635 RESID 68 (D): H 9.003 9.003 8.305 0.698 RESID 69 (L): N 116.713 116.713 114.781 1.932 RESID 69 (L): HA 4.336 4.336 4.120 0.216 RESID 69 (L): C 175.793 175.793 176.552 -0.759 RESID 69 (L): CA 53.547 53.547 55.109 -1.562 RESID 69 (L): CB 41.034 41.034 42.507 -1.473 RESID 69 (L): H 8.605 8.605 6.889 1.716 RESID 70 (Q): N 118.301 118.301 118.664 -0.363 RESID 70 (Q): HA 4.766 4.766 4.812 -0.046 RESID 70 (Q): C 174.178 174.178 173.663 0.515 RESID 70 (Q): CA 52.948 52.948 52.105 0.843 RESID 70 (Q): CB 30.626 30.626 32.058 -1.432 RESID 70 (Q): H 8.288 8.288 8.576 -0.288 RESID 71 (P): HA 5.252 5.252 4.152 1.100 RESID 71 (P): C 177.837 177.837 177.657 0.180 RESID 71 (P): CA 63.098 63.098 63.430 -0.332 RESID 71 (P): CB 33.393 33.393 31.787 1.606 RESID 72 (G): N 111.077 111.077 111.030 0.047 RESID 72 (G): C 174.621 174.621 173.465 1.156 RESID 72 (G): CA 47.226 47.226 45.359 1.867 RESID 72 (G): H 7.348 7.348 8.464 -1.116 RESID 73 (V): N 120.434 120.434 119.660 0.774 RESID 73 (V): HA 4.112 4.112 4.292 -0.180 RESID 73 (V): C 173.963 173.963 174.639 -0.676 RESID 73 (V): CA 61.694 61.694 61.224 0.470 RESID 73 (V): CB 35.423 35.423 35.790 -0.367 RESID 73 (V): H 7.670 7.670 8.140 -0.470 RESID 74 (Q): N 123.606 123.606 126.310 -2.704 RESID 74 (Q): HA 4.207 4.207 4.448 -0.241 RESID 74 (Q): C 174.283 174.283 174.677 -0.394 RESID 74 (Q): CA 56.505 56.505 55.417 1.088 RESID 74 (Q): CB 30.475 30.475 29.107 1.368 RESID 74 (Q): H 8.263 8.263 8.694 -0.431 RESID 75 (Y): N 127.153 127.153 127.005 0.148 RESID 75 (Y): HA 4.740 4.740 4.657 0.083 RESID 75 (Y): C 174.412 174.412 174.401 0.011 RESID 75 (Y): CA 59.183 59.183 57.157 2.026 RESID 75 (Y): CB 40.881 40.881 40.548 0.333 RESID 75 (Y): H 8.916 8.916 8.931 -0.015 RESID 76 (N): N 120.363 120.363 123.970 -3.607 RESID 76 (N): HA 5.193 5.193 4.928 0.265 RESID 76 (N): C 174.903 174.903 174.449 0.454 RESID 76 (N): CA 52.839 52.839 53.582 -0.743 RESID 76 (N): CB 40.339 40.339 39.062 1.277 RESID 76 (N): H 9.014 9.014 8.924 0.090 RESID 77 (I): N 127.376 127.376 127.368 0.008 RESID 77 (I): HA 4.648 4.648 4.412 0.236 RESID 77 (I): C 173.510 173.510 175.175 -1.665 RESID 77 (I): CA 61.356 61.356 61.231 0.125 RESID 77 (I): CB 40.911 40.911 38.147 2.764 RESID 77 (I): H 9.466 9.466 8.917 0.549 RESID 78 (T): N 124.282 124.282 126.671 -2.389 RESID 78 (T): HA 5.117 5.117 5.500 -0.383 RESID 78 (T): C 173.140 173.140 173.733 -0.593 RESID 78 (T): CA 61.961 61.961 60.791 1.170 RESID 78 (T): CB 70.244 70.244 69.836 0.408 RESID 78 (T): H 9.535 9.535 8.726 0.809 RESID 79 (I): N 125.033 125.033 125.660 -0.627 RESID 79 (I): HA 4.591 4.591 4.180 0.411 RESID 79 (I): C 173.827 173.827 174.759 -0.932 RESID 79 (I): CA 60.748 60.748 58.184 2.564 RESID 79 (I): CB 41.270 41.270 38.341 2.929 RESID 79 (I): H 8.974 8.974 8.353 0.621 RESID 80 (Y): N 122.647 122.647 124.104 -1.457 RESID 80 (Y): HA 4.519 4.519 4.573 -0.054 RESID 80 (Y): C 177.072 177.072 174.079 2.993 RESID 80 (Y): CA 56.401 56.401 55.952 0.449 RESID 80 (Y): CB 40.900 40.900 40.207 0.693 RESID 80 (Y): H 9.137 9.137 8.810 0.327 RESID 81 (A): N 124.412 124.412 127.377 -2.965 RESID 81 (A): HA 4.753 4.753 3.530 1.223 RESID 81 (A): C 175.811 175.811 175.025 0.786 RESID 81 (A): CA 51.657 51.657 51.089 0.568 RESID 81 (A): CB 21.316 21.316 19.346 1.970 RESID 81 (A): H 8.764 8.764 8.795 -0.031 RESID 82 (V): N 120.278 120.278 123.748 -3.470 RESID 82 (V): HA 4.613 4.613 4.476 0.137 RESID 82 (V): C 174.662 174.662 174.136 0.526 RESID 82 (V): CA 61.179 61.179 59.655 1.524 RESID 82 (V): CB 34.671 34.671 35.185 -0.514 RESID 82 (V): H 8.276 8.276 8.452 -0.176 RESID 83 (E): N 127.125 127.125 127.595 -0.470 RESID 83 (E): HA 4.537 4.537 4.715 -0.178 RESID 83 (E): C 175.133 175.133 175.530 -0.397 RESID 83 (E): CA 56.000 56.000 54.660 1.340 RESID 83 (E): CB 31.716 31.716 31.168 0.548 RESID 83 (E): H 8.849 8.849 8.632 0.217 RESID 84 (E): N 125.009 125.009 120.335 4.674 RESID 84 (E): HA 3.682 3.682 3.945 -0.263 RESID 84 (E): C 174.988 174.988 177.042 -2.054 RESID 84 (E): CA 59.362 59.362 59.682 -0.320 RESID 84 (E): CB 27.722 27.722 29.635 -1.913 RESID 84 (E): H 8.952 8.952 8.784 0.168 RESID 85 (N): N 119.010 119.010 114.555 4.455 RESID 85 (N): HA 4.706 4.706 4.643 0.063 RESID 85 (N): C 174.499 174.499 174.169 0.330 RESID 85 (N): CA 53.953 53.953 53.657 0.296 RESID 85 (N): CB 39.030 39.030 39.008 0.022 RESID 85 (N): H 8.412 8.412 8.321 0.091 RESID 86 (Q): N 119.080 119.080 118.378 0.702 RESID 86 (Q): HA 4.604 4.604 4.525 0.079 RESID 86 (Q): C 174.270 174.270 173.631 0.639 RESID 86 (Q): CA 55.292 55.292 54.181 1.111 RESID 86 (Q): CB 32.011 32.011 32.718 -0.707 RESID 86 (Q): H 8.086 8.086 7.549 0.537 RESID 87 (E): N 120.589 120.589 120.083 0.506 RESID 87 (E): HA 5.214 5.214 4.796 0.418 RESID 87 (E): C 176.092 176.092 175.439 0.653 RESID 87 (E): CA 54.722 54.722 55.364 -0.642 RESID 87 (E): CB 33.715 33.715 32.370 1.345 RESID 87 (E): H 8.498 8.498 8.548 -0.050 RESID 88 (S): N 116.013 116.013 120.856 -4.843 RESID 88 (S): HA 4.547 4.547 4.456 0.091 RESID 88 (S): C 175.202 175.202 175.137 0.065 RESID 88 (S): CA 58.211 58.211 59.279 -1.068 RESID 88 (S): CB 66.959 66.959 64.131 2.828 RESID 88 (S): H 8.954 8.954 9.044 -0.090 RESID 89 (T): N 114.798 114.798 114.277 0.521 RESID 89 (T): HA 4.520 4.520 4.351 0.169 RESID 89 (T): C 173.754 173.754 173.337 0.417 RESID 89 (T): CA 61.673 61.673 61.664 0.009 RESID 89 (T): CB 69.286 69.286 68.094 1.192 RESID 89 (T): H 8.559 8.559 8.399 0.160 RESID 90 (P): HA 4.155 4.155 4.764 -0.609 RESID 90 (P): C 177.970 177.970 176.518 1.452 RESID 90 (P): CA 62.725 62.725 61.201 1.524 RESID 90 (P): CB 32.403 32.403 32.907 -0.504 RESID 91 (V): N 120.679 120.679 123.312 -2.633 RESID 91 (V): HA 4.277 4.277 4.019 0.258 RESID 91 (V): C 173.958 173.958 174.815 -0.857 RESID 91 (V): CA 61.598 61.598 61.756 -0.158 RESID 91 (V): CB 33.947 33.947 32.315 1.632 RESID 91 (V): H 8.189 8.189 8.444 -0.255 RESID 92 (V): N 125.593 125.593 127.975 -2.382 RESID 92 (V): HA 5.007 5.007 4.713 0.294 RESID 92 (V): C 176.045 176.045 175.464 0.581 RESID 92 (V): CA 61.361 61.361 61.117 0.244 RESID 92 (V): CB 34.134 34.134 32.308 1.826 RESID 92 (V): H 8.300 8.300 8.426 -0.126 RESID 93 (I): N 127.733 127.733 124.371 3.362 RESID 93 (I): HA 4.416 4.416 4.683 -0.267 RESID 93 (I): C 174.071 174.071 174.421 -0.350 RESID 93 (I): CA 59.838 59.838 59.688 0.151 RESID 93 (I): CB 42.232 42.232 39.476 2.756 RESID 93 (I): H 9.471 9.471 9.022 0.449 RESID 94 (Q): N 123.610 123.610 127.278 -3.668 RESID 94 (Q): HA 5.541 5.541 4.949 0.592 RESID 94 (Q): C 175.328 175.328 175.203 0.125 RESID 94 (Q): CA 54.582 54.582 54.760 -0.178 RESID 94 (Q): CB 32.029 32.029 30.135 1.894 RESID 94 (Q): H 8.522 8.522 8.653 -0.131 RESID 95 (Q): N 123.044 123.044 124.005 -0.961 RESID 95 (Q): HA 4.510 4.510 4.643 -0.133 RESID 95 (Q): C 173.530 173.530 174.341 -0.811 RESID 95 (Q): CA 54.922 54.922 54.552 0.370 RESID 95 (Q): CB 32.523 32.523 32.680 -0.157 RESID 95 (Q): H 8.893 8.893 9.023 -0.130 RESID 96 (E): N 128.881 128.881 126.117 2.764 RESID 96 (E): HA 5.743 5.743 4.753 0.990 RESID 96 (E): C 178.926 178.926 176.696 2.230 RESID 96 (E): CA 54.819 54.819 55.196 -0.377 RESID 96 (E): CB 31.525 31.525 31.135 0.390 RESID 96 (E): H 8.913 8.913 8.780 0.133 RESID 97 (T): N 116.022 116.022 120.823 -4.801 RESID 97 (T): HA 4.344 4.344 4.418 -0.074 RESID 97 (T): C 176.660 176.660 175.923 0.737 RESID 97 (T): CA 61.453 61.453 62.642 -1.189 RESID 97 (T): CB 69.742 69.742 69.271 0.471 RESID 97 (T): H 8.740 8.740 8.827 -0.087 RESID 98 (T): N 110.068 110.068 121.468 -11.400 RESID 98 (T): HA 4.270 4.270 4.157 0.113 RESID 98 (T): C 173.859 173.859 175.404 -1.545 RESID 98 (T): CA 62.659 62.659 63.993 -1.334 RESID 98 (T): CB 69.654 69.654 69.133 0.521 RESID 98 (T): H 7.287 7.287 8.734 -1.447 RESID 99 (G): N 103.540 103.540 109.521 -5.981 RESID 99 (G): C 174.225 174.225 172.762 1.463 RESID 99 (G): CA 44.955 44.955 44.507 0.448 RESID 99 (G): H 8.033 8.033 7.369 0.664 RESID 100 (T): N 114.887 114.887 117.322 -2.435 RESID 100 (T): HA 4.623 4.623 4.690 -0.067 RESID 100 (T): C 172.336 172.336 173.468 -1.132 RESID 100 (T): CA 59.775 59.775 59.618 0.157 RESID 100 (T): CB 70.644 70.644 69.470 1.174 RESID 100 (T): H 8.055 8.055 8.286 -0.231 RESID 101 (P): HA 4.499 4.499 4.351 0.148 RESID 101 (P): C 177.344 177.344 177.246 0.098 RESID 101 (P): CA 63.108 63.108 63.506 -0.398 RESID 101 (P): CB 32.286 32.286 31.846 0.439 RESID 102 (R): N 122.476 122.476 115.776 6.700 RESID 102 (R): HA 4.314 4.314 4.113 0.201 RESID 102 (R): C 176.790 176.790 175.905 0.885 RESID 102 (R): CA 56.404 56.404 56.291 0.112 RESID 102 (R): CB 31.265 31.265 28.968 2.296 RESID 102 (R): H 8.771 8.771 8.118 0.653 RESID 103 (S): HA 4.523 4.523 4.212 0.311 RESID 103 (S): CA 58.311 58.311 59.389 -1.077 RESID 103 (S): CB 64.168 64.168 62.485 1.683 RESID 104 (D): N 122.461 122.461 116.511 5.950 RESID 104 (D): HA 4.648 4.648 4.945 -0.297 RESID 104 (D): CA 54.566 54.566 54.366 0.200 RESID 104 (D): CB 41.383 41.383 41.478 -0.095 RESID 104 (D): H 8.418 8.418 8.322 0.096 RESID 105 (G): N 109.250 109.250 108.821 0.429 RESID 105 (G): C 173.987 173.987 174.517 -0.530 RESID 105 (G): CA 45.773 45.773 44.934 0.839 RESID 105 (G): H 8.390 8.390 8.280 0.110 N HA C CA CB H RESID 7 (T): ----- 0.091 ----- -0.156 0.688 ----- RESID 8 (T): -5.171 0.138 -0.052 -1.780 1.063 -0.228 RESID 9 (A): -3.784 -0.377 -0.551 1.256 -1.149 -0.082 RESID 10 (P): ----- -0.220 -0.148 0.185 -1.050 ----- RESID 11 (D): -2.714 -0.374 -0.931 0.311 -4.186 0.843 RESID 12 (A): -4.032 -0.130 0.275 0.103 -0.848 -0.236 RESID 13 (P): ----- -0.432 ----- -0.494 0.409 ----- RESID 14 (P): ----- 0.166 -0.242 0.142 0.195 ----- RESID 15 (D): -4.586 0.122 -1.939 -0.459 0.852 -0.055 RESID 16 (P): ----- 0.686 1.076 0.490 -1.388 ----- RESID 17 (T): -0.837 -0.002 -1.427 -0.325 1.917 0.760 RESID 18 (V): -3.641 0.191 -0.725 0.118 0.350 -0.095 RESID 19 (D): 1.360 0.189 -0.197 -1.149 2.357 0.254 RESID 20 (Q): -2.100 -0.138 -0.366 0.999 -1.107 -0.304 RESID 21 (V): 0.600 0.461 -1.206 0.098 1.950 -0.121 RESID 22 (D): 2.544 -0.417 -0.524 1.321 -2.824 0.124 RESID 23 (D): -2.849 0.198 -0.337 -0.894 -0.151 -0.748 RESID 24 (T): -10.026 -0.016 1.208 -0.988 2.997 -0.686 RESID 25 (S): -0.059 0.056 -0.466 -0.771 1.106 0.209 RESID 26 (I): -5.228 -0.399 0.413 0.598 2.192 -0.536 RESID 27 (V): 1.169 -0.289 0.609 1.961 0.568 0.082 RESID 28 (V): 3.880 -0.045 -0.483 0.913 -1.032 -0.263 RESID 29 (R): -0.878 -0.241 -1.026 0.267 1.468 0.637 RESID 30 (W): -7.362 -0.237 -0.589 2.745 -0.671 -0.457 RESID 31 (S): ----- -0.006 -1.354 0.502 1.063 ----- RESID 32 (R): -4.046 0.119 0.560 -0.649 2.072 0.087 RESID 33 (P): ----- -0.086 -1.024 1.255 0.060 ----- RESID 34 (Q): 1.690 -0.040 1.745 0.617 0.720 1.710 RESID 35 (A): -0.298 0.047 -0.672 0.480 0.295 0.919 RESID 36 (P): ----- 0.059 -0.218 -0.028 -1.311 ----- RESID 37 (I): -4.067 -0.217 0.557 2.006 1.125 0.025 RESID 38 (T): -3.888 -0.064 -0.003 -0.236 -0.120 0.809 RESID 39 (G): -0.366 ----- -2.462 -0.259 ----- -0.305 RESID 40 (Y): -4.733 -0.386 -0.410 0.601 0.470 -0.247 RESID 41 (R): 3.219 -0.067 -1.428 1.967 2.146 0.249 RESID 42 (I): 5.383 0.249 -0.504 -2.148 -0.215 0.429 RESID 43 (V): -1.999 0.394 0.210 -0.301 1.972 0.255 RESID 44 (Y): -3.669 0.272 -0.490 1.260 3.737 0.363 RESID 45 (S): -2.259 0.166 -0.601 0.821 0.462 -0.283 RESID 46 (P): ----- -0.570 0.719 0.452 -0.016 ----- RESID 47 (S): 1.179 -0.146 -0.432 0.575 0.033 0.263 RESID 48 (V): 1.474 -0.165 0.767 0.308 0.219 -0.363 RESID 49 (E): 0.341 -0.160 1.650 1.359 -1.659 0.442 RESID 50 (G): -0.110 ----- 0.501 0.588 ----- -0.080 RESID 51 (S): -1.818 -0.110 ----- 0.466 0.839 -0.314 RESID 52 (S): ----- -0.704 0.023 0.405 -0.109 ----- RESID 53 (T): 2.020 -0.134 -0.441 1.506 -1.085 -0.096 RESID 54 (E): -0.776 0.013 -0.227 0.360 2.234 -0.057 RESID 55 (L): -0.687 0.119 0.305 0.070 0.745 1.035 RESID 56 (N): 0.211 -0.192 0.090 0.933 1.529 0.218 RESID 57 (L): -2.651 0.087 -0.108 0.544 0.750 0.418 RESID 58 (P): ----- 0.498 -1.531 -0.016 1.741 ----- RESID 59 (E): -3.456 -0.134 -1.575 -1.042 -0.069 -0.007 RESID 60 (T): -5.888 -0.299 1.794 1.706 1.405 -0.739 RESID 61 (A): 1.601 0.177 1.269 0.997 1.397 -0.571 RESID 62 (N): ----- 0.118 -0.905 0.081 -0.013 ----- RESID 63 (S): -3.845 -0.145 -0.052 -0.653 0.522 0.073 RESID 64 (V): -3.913 -0.093 -2.927 1.302 0.348 0.001 RESID 65 (T): -1.215 0.189 -0.429 0.088 1.005 -0.120 RESID 66 (L): 0.935 0.108 -1.702 -1.019 -0.835 0.667 RESID 67 (S): 2.448 -0.154 -1.441 0.524 -0.564 -0.058 RESID 68 (D): -2.118 0.108 0.388 0.391 -0.635 0.698 RESID 69 (L): 1.932 0.216 -0.759 -1.562 -1.473 1.716 RESID 70 (Q): -0.363 -0.046 0.515 0.843 -1.432 -0.288 RESID 71 (P): ----- 1.100 0.180 -0.332 1.606 ----- RESID 72 (G): 0.047 ----- 1.156 1.867 ----- -1.116 RESID 73 (V): 0.774 -0.180 -0.676 0.470 -0.367 -0.470 RESID 74 (Q): -2.704 -0.241 -0.394 1.088 1.368 -0.431 RESID 75 (Y): 0.148 0.083 0.011 2.026 0.333 -0.015 RESID 76 (N): -3.607 0.265 0.454 -0.743 1.277 0.090 RESID 77 (I): 0.008 0.236 -1.665 0.125 2.764 0.549 RESID 78 (T): -2.389 -0.383 -0.593 1.170 0.408 0.809 RESID 79 (I): -0.627 0.411 -0.932 2.564 2.929 0.621 RESID 80 (Y): -1.457 -0.054 2.993 0.449 0.693 0.327 RESID 81 (A): -2.965 1.223 0.786 0.568 1.970 -0.031 RESID 82 (V): -3.470 0.137 0.526 1.524 -0.514 -0.176 RESID 83 (E): -0.470 -0.178 -0.397 1.340 0.548 0.217 RESID 84 (E): 4.674 -0.263 -2.054 -0.320 -1.913 0.168 RESID 85 (N): 4.455 0.063 0.330 0.296 0.022 0.091 RESID 86 (Q): 0.702 0.079 0.639 1.111 -0.707 0.537 RESID 87 (E): 0.506 0.418 0.653 -0.642 1.345 -0.050 RESID 88 (S): -4.843 0.091 0.065 -1.068 2.828 -0.090 RESID 89 (T): 0.521 0.169 0.417 0.009 1.192 0.160 RESID 90 (P): ----- -0.609 1.452 1.524 -0.504 ----- RESID 91 (V): -2.633 0.258 -0.857 -0.158 1.632 -0.255 RESID 92 (V): -2.382 0.294 0.581 0.244 1.826 -0.126 RESID 93 (I): 3.362 -0.267 -0.350 0.151 2.756 0.449 RESID 94 (Q): -3.668 0.592 0.125 -0.178 1.894 -0.131 RESID 95 (Q): -0.961 -0.133 -0.811 0.370 -0.157 -0.130 RESID 96 (E): 2.764 0.990 2.230 -0.377 0.390 0.133 RESID 97 (T): -4.801 -0.074 0.737 -1.189 0.471 -0.087 RESID 98 (T): -11.400 0.113 -1.545 -1.334 0.521 -1.447 RESID 99 (G): -5.981 ----- 1.463 0.448 ----- 0.664 RESID 100 (T): -2.435 -0.067 -1.132 0.157 1.174 -0.231 RESID 101 (P): ----- 0.148 0.098 -0.398 0.439 ----- RESID 102 (R): 6.700 0.201 0.885 0.112 2.296 0.653 RESID 103 (S): ----- 0.311 ----- -1.077 1.683 ----- RESID 104 (D): 5.950 -0.297 ----- 0.200 -0.095 0.096 RESID 105 (G): 0.429 ----- -0.530 0.839 ----- 0.110 DATA CS_STAT_INFO N RMS: 3.485 ppm Count: 83 Average Difference: 1.195 +/- 3.294 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 105 Average Difference: -0.024 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 1.024 ppm Count: 94 Average Difference: 0.153 +/- 1.018 ppm DATA CS_STAT_INFO CA RMS: 0.976 ppm Count: 100 Average Difference: -0.308 +/- 0.930 ppm DATA CS_STAT_INFO CB RMS: 1.441 ppm Count: 95 Average Difference: -0.549 +/- 1.340 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 83 Average Difference: -0.082 +/- 0.515 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.623 4.623 4.392 0.231 RESID 3 (H): CA 56.936 56.936 56.699 0.237 RESID 3 (H): CB 31.271 31.271 28.761 2.510 RESID 7 (T): HA 4.470 4.470 4.521 -0.051 RESID 7 (T): CA 61.923 61.923 60.886 1.037 RESID 7 (T): CB 70.142 70.142 70.108 0.034 RESID 8 (T): N 116.706 116.706 121.438 -4.732 RESID 8 (T): HA 4.371 4.371 4.183 0.188 RESID 8 (T): C 173.590 173.590 173.796 -0.206 RESID 8 (T): CA 61.606 61.606 63.501 -1.895 RESID 8 (T): CB 70.303 70.303 68.838 1.465 RESID 8 (T): H 8.238 8.238 8.404 -0.166 RESID 9 (A): N 127.030 127.030 130.730 -3.700 RESID 9 (A): HA 4.293 4.293 4.667 -0.374 RESID 9 (A): C 175.005 175.005 174.963 0.042 RESID 9 (A): CA 50.813 50.813 49.542 1.271 RESID 9 (A): CB 18.430 18.430 20.467 -2.037 RESID 9 (A): H 8.220 8.220 8.091 0.129 RESID 10 (P): HA 4.329 4.329 4.591 -0.262 RESID 10 (P): C 175.138 175.138 175.340 -0.202 RESID 10 (P): CA 62.797 62.797 62.290 0.507 RESID 10 (P): CB 31.837 31.837 32.822 -0.985 RESID 11 (D): N 116.244 116.244 118.015 -1.771 RESID 11 (D): HA 4.410 4.410 4.827 -0.417 RESID 11 (D): C 174.009 174.009 175.492 -1.483 RESID 11 (D): CA 53.383 53.383 53.306 0.077 RESID 11 (D): CB 39.829 39.829 43.936 -4.107 RESID 11 (D): H 9.038 9.038 8.287 0.751 RESID 12 (A): N 120.012 120.012 122.970 -2.958 RESID 12 (A): HA 4.467 4.467 4.646 -0.179 RESID 12 (A): C 175.669 175.669 175.174 0.495 RESID 12 (A): CA 50.240 50.240 49.749 0.491 RESID 12 (A): CB 17.910 17.910 18.398 -0.488 RESID 12 (A): H 7.944 7.944 8.179 -0.235 RESID 13 (P): HA 4.489 4.489 5.012 -0.523 RESID 13 (P): CA 61.325 61.325 61.726 -0.401 RESID 13 (P): CB 31.829 31.829 31.331 0.498 RESID 14 (P): HA 4.486 4.486 4.320 0.166 RESID 14 (P): C 175.966 175.966 176.645 -0.679 RESID 14 (P): CA 62.995 62.995 62.850 0.145 RESID 14 (P): CB 32.629 32.629 32.211 0.418 RESID 15 (D): N 117.405 117.405 119.413 -2.008 RESID 15 (D): HA 4.558 4.558 4.373 0.185 RESID 15 (D): C 173.011 173.011 174.909 -1.898 RESID 15 (D): CA 54.230 54.230 53.614 0.616 RESID 15 (D): CB 41.322 41.322 40.043 1.279 RESID 15 (D): H 8.470 8.470 8.489 -0.019 RESID 16 (P): HA 5.352 5.352 4.704 0.648 RESID 16 (P): C 177.534 177.534 176.694 0.840 RESID 16 (P): CA 63.604 63.604 63.114 0.490 RESID 16 (P): CB 31.484 31.484 32.872 -1.388 RESID 17 (T): N 117.955 117.955 118.417 -0.462 RESID 17 (T): HA 4.563 4.563 4.508 0.055 RESID 17 (T): C 172.578 172.578 173.890 -1.312 RESID 17 (T): CA 61.093 61.093 61.743 -0.650 RESID 17 (T): CB 72.478 72.478 70.683 1.795 RESID 17 (T): H 9.415 9.415 8.643 0.772 RESID 18 (V): N 124.494 124.494 128.863 -4.369 RESID 18 (V): HA 4.372 4.372 4.188 0.184 RESID 18 (V): C 175.392 175.392 175.855 -0.463 RESID 18 (V): CA 62.850 62.850 63.244 -0.394 RESID 18 (V): CB 32.074 32.074 31.835 0.239 RESID 18 (V): H 8.645 8.645 8.782 -0.137 RESID 19 (D): N 129.904 129.904 128.763 1.141 RESID 19 (D): HA 4.723 4.723 4.627 0.096 RESID 19 (D): C 175.427 175.427 175.896 -0.469 RESID 19 (D): CA 54.903 54.903 55.573 -0.670 RESID 19 (D): CB 44.271 44.271 42.053 2.218 RESID 19 (D): H 8.805 8.805 8.737 0.068 RESID 20 (Q): N 115.835 115.835 118.352 -2.517 RESID 20 (Q): HA 4.450 4.450 4.706 -0.256 RESID 20 (Q): C 173.593 173.593 173.979 -0.386 RESID 20 (Q): CA 55.945 55.945 54.608 1.337 RESID 20 (Q): CB 31.989 31.989 32.776 -0.787 RESID 20 (Q): H 7.431 7.431 7.679 -0.248 RESID 21 (V): N 122.956 122.956 117.474 5.482 RESID 21 (V): HA 4.719 4.719 4.573 0.146 RESID 21 (V): C 173.753 173.753 174.397 -0.644 RESID 21 (V): CA 61.319 61.319 60.371 0.948 RESID 21 (V): CB 35.003 35.003 34.823 0.180 RESID 21 (V): H 8.317 8.317 8.324 -0.007 RESID 22 (D): N 129.722 129.722 125.574 4.148 RESID 22 (D): HA 4.754 4.754 5.063 -0.309 RESID 22 (D): C 176.114 176.114 176.583 -0.469 RESID 22 (D): CA 53.639 53.639 52.665 0.974 RESID 22 (D): CB 41.377 41.377 44.745 -3.368 RESID 22 (D): H 8.778 8.778 8.832 -0.054 RESID 23 (D): N 115.970 115.970 118.271 -2.301 RESID 23 (D): HA 4.634 4.634 4.445 0.189 RESID 23 (D): C 175.820 175.820 175.895 -0.075 RESID 23 (D): CA 56.327 56.327 57.232 -0.905 RESID 23 (D): CB 40.906 40.906 40.622 0.284 RESID 23 (D): H 8.049 8.049 8.477 -0.428 RESID 24 (T): N 97.756 97.756 107.784 -10.028 RESID 24 (T): HA 4.566 4.566 4.556 0.010 RESID 24 (T): C 174.274 174.274 173.122 1.152 RESID 24 (T): CA 59.595 59.595 61.104 -1.509 RESID 24 (T): CB 71.670 71.670 68.611 3.059 RESID 24 (T): H 7.392 7.392 7.854 -0.462 RESID 25 (S): N 116.249 116.249 116.262 -0.013 RESID 25 (S): HA 5.440 5.440 5.342 0.098 RESID 25 (S): C 171.891 171.891 172.274 -0.383 RESID 25 (S): CA 57.670 57.670 58.541 -0.871 RESID 25 (S): CB 67.439 67.439 66.455 0.984 RESID 25 (S): H 7.693 7.693 7.558 0.135 RESID 26 (I): N 118.594 118.594 123.598 -5.004 RESID 26 (I): HA 4.414 4.414 4.762 -0.348 RESID 26 (I): C 174.020 174.020 173.666 0.354 RESID 26 (I): CA 61.134 61.134 60.839 0.295 RESID 26 (I): CB 45.088 45.088 42.925 2.163 RESID 26 (I): H 8.141 8.141 8.703 -0.562 RESID 27 (V): N 126.778 126.778 125.405 1.373 RESID 27 (V): HA 4.973 4.973 5.204 -0.231 RESID 27 (V): C 175.692 175.692 174.774 0.918 RESID 27 (V): CA 61.449 61.449 60.214 1.235 RESID 27 (V): CB 33.813 33.813 33.859 -0.046 RESID 27 (V): H 8.642 8.642 8.977 -0.335 RESID 28 (V): N 127.624 127.624 122.200 5.424 RESID 28 (V): HA 4.860 4.860 4.919 -0.059 RESID 28 (V): C 173.467 173.467 173.792 -0.325 RESID 28 (V): CA 60.454 60.454 58.824 1.630 RESID 28 (V): CB 34.952 34.952 35.424 -0.472 RESID 28 (V): H 8.656 8.656 8.914 -0.258 RESID 29 (R): N 123.905 123.905 124.946 -1.041 RESID 29 (R): HA 4.717 4.717 5.041 -0.324 RESID 29 (R): C 174.147 174.147 175.413 -1.266 RESID 29 (R): CA 54.866 54.866 54.232 0.634 RESID 29 (R): CB 34.191 34.191 32.969 1.222 RESID 29 (R): H 9.075 9.075 8.449 0.626 RESID 30 (W): N 116.284 116.284 124.171 -7.887 RESID 30 (W): HA 4.846 4.846 5.086 -0.240 RESID 30 (W): C 174.778 174.778 175.749 -0.971 RESID 30 (W): CA 57.535 57.535 54.594 2.941 RESID 30 (W): CB 30.298 30.298 31.008 -0.710 RESID 30 (W): H 7.512 7.512 8.102 -0.590 RESID 31 (S): HA 4.747 4.747 4.625 0.122 RESID 31 (S): C 172.773 172.773 174.502 -1.729 RESID 31 (S): CA 57.875 57.875 58.533 -0.658 RESID 31 (S): CB 64.093 64.093 62.514 1.579 RESID 32 (R): N 122.062 122.062 125.338 -3.276 RESID 32 (R): HA 4.879 4.879 4.711 0.168 RESID 32 (R): C 175.788 175.788 175.074 0.714 RESID 32 (R): CA 55.285 55.285 56.260 -0.975 RESID 32 (R): CB 31.420 31.420 29.413 2.007 RESID 32 (R): H 8.337 8.337 7.797 0.540 RESID 33 (P): HA 4.476 4.476 4.666 -0.190 RESID 33 (P): C 175.739 175.739 176.318 -0.579 RESID 33 (P): CA 62.966 62.966 62.348 0.618 RESID 33 (P): CB 32.975 32.975 33.126 -0.151 RESID 34 (Q): N 122.510 122.510 118.089 4.421 RESID 34 (Q): HA 4.154 4.154 4.354 -0.200 RESID 34 (Q): C 177.396 177.396 175.963 1.433 RESID 34 (Q): CA 57.503 57.503 55.856 1.647 RESID 34 (Q): CB 29.646 29.646 28.974 0.673 RESID 34 (Q): H 10.310 10.310 8.600 1.710 RESID 35 (A): N 123.797 123.797 124.355 -0.558 RESID 35 (A): HA 4.478 4.478 4.452 0.026 RESID 35 (A): C 174.959 174.959 175.484 -0.525 RESID 35 (A): CA 50.867 50.867 50.439 0.428 RESID 35 (A): CB 19.170 19.170 18.707 0.463 RESID 35 (A): H 8.725 8.725 7.573 1.152 RESID 36 (P): HA 4.583 4.583 4.492 0.091 RESID 36 (P): C 175.555 175.555 175.589 -0.034 RESID 36 (P): CA 63.002 63.002 63.198 -0.196 RESID 36 (P): CB 29.975 29.975 31.170 -1.195 RESID 37 (I): N 114.656 114.656 118.088 -3.432 RESID 37 (I): HA 4.400 4.400 4.629 -0.229 RESID 37 (I): C 176.204 176.204 175.643 0.561 RESID 37 (I): CA 61.111 61.111 58.902 2.209 RESID 37 (I): CB 41.642 41.642 40.734 0.908 RESID 37 (I): H 7.946 7.946 7.847 0.099 RESID 38 (T): N 109.332 109.332 113.456 -4.124 RESID 38 (T): HA 4.576 4.576 4.661 -0.085 RESID 38 (T): C 175.325 175.325 175.345 -0.020 RESID 38 (T): CA 61.858 61.858 61.991 -0.133 RESID 38 (T): CB 69.971 69.971 70.222 -0.252 RESID 38 (T): H 9.767 9.767 8.953 0.814 RESID 39 (G): N 109.326 109.326 109.616 -0.290 RESID 39 (G): C 169.390 169.390 171.702 -2.312 RESID 39 (G): CA 45.640 45.640 45.957 -0.317 RESID 39 (G): H 7.641 7.641 7.967 -0.326 RESID 40 (Y): N 113.638 113.638 118.411 -4.773 RESID 40 (Y): HA 5.352 5.352 5.580 -0.228 RESID 40 (Y): C 174.719 174.719 174.949 -0.230 RESID 40 (Y): CA 56.989 56.989 56.714 0.275 RESID 40 (Y): CB 43.319 43.319 43.119 0.200 RESID 40 (Y): H 8.470 8.470 8.741 -0.271 RESID 41 (R): N 125.140 125.140 121.771 3.369 RESID 41 (R): HA 5.282 5.282 5.450 -0.168 RESID 41 (R): C 173.714 173.714 175.174 -1.460 RESID 41 (R): CA 55.769 55.769 54.611 1.158 RESID 41 (R): CB 34.701 34.701 33.445 1.256 RESID 41 (R): H 9.148 9.148 9.054 0.094 RESID 42 (I): N 126.999 126.999 122.446 4.553 RESID 42 (I): HA 5.342 5.342 5.138 0.204 RESID 42 (I): C 174.706 174.706 174.885 -0.179 RESID 42 (I): CA 58.783 58.783 60.727 -1.944 RESID 42 (I): CB 40.394 40.394 40.922 -0.527 RESID 42 (I): H 9.237 9.237 8.899 0.338 RESID 43 (V): N 126.775 126.775 128.566 -1.791 RESID 43 (V): HA 5.348 5.348 4.862 0.486 RESID 43 (V): C 175.795 175.795 175.484 0.311 RESID 43 (V): CA 60.604 60.604 60.965 -0.361 RESID 43 (V): CB 35.179 35.179 33.234 1.945 RESID 43 (V): H 9.369 9.369 8.984 0.385 RESID 44 (Y): N 122.788 122.788 126.109 -3.321 RESID 44 (Y): HA 6.244 6.244 5.889 0.355 RESID 44 (Y): C 174.353 174.353 174.828 -0.475 RESID 44 (Y): CA 55.410 55.410 54.312 1.098 RESID 44 (Y): CB 43.350 43.350 40.132 3.218 RESID 44 (Y): H 9.253 9.253 8.896 0.357 RESID 45 (S): N 114.339 114.339 117.436 -3.097 RESID 45 (S): HA 5.208 5.208 5.017 0.191 RESID 45 (S): C 171.693 171.693 172.271 -0.578 RESID 45 (S): CA 55.870 55.870 55.465 0.405 RESID 45 (S): CB 65.646 65.646 65.795 -0.149 RESID 45 (S): H 8.797 8.797 9.047 -0.250 RESID 46 (P): HA 4.386 4.386 4.844 -0.458 RESID 46 (P): C 177.666 177.666 176.652 1.014 RESID 46 (P): CA 62.692 62.692 62.212 0.480 RESID 46 (P): CB 32.017 32.017 32.167 -0.150 RESID 47 (S): N 118.732 118.732 116.420 2.312 RESID 47 (S): HA 4.069 4.069 4.311 -0.242 RESID 47 (S): C 175.055 175.055 175.273 -0.218 RESID 47 (S): CA 60.992 60.992 60.039 0.953 RESID 47 (S): CB 63.541 63.541 63.880 -0.340 RESID 47 (S): H 8.648 8.648 8.498 0.150 RESID 48 (V): N 117.213 117.213 118.850 -1.637 RESID 48 (V): HA 4.082 4.082 4.100 -0.018 RESID 48 (V): C 175.456 175.456 174.893 0.563 RESID 48 (V): CA 62.987 62.987 63.137 -0.150 RESID 48 (V): CB 32.869 32.869 33.049 -0.180 RESID 48 (V): H 7.640 7.640 7.960 -0.320 RESID 49 (E): N 119.528 119.528 118.998 0.530 RESID 49 (E): HA 4.148 4.148 4.353 -0.205 RESID 49 (E): C 176.081 176.081 174.558 1.523 RESID 49 (E): CA 57.174 57.174 56.417 0.757 RESID 49 (E): CB 30.168 30.168 31.667 -1.499 RESID 49 (E): H 8.150 8.150 7.849 0.301 RESID 50 (G): N 108.013 108.013 110.246 -2.233 RESID 50 (G): C 173.617 173.617 173.327 0.290 RESID 50 (G): CA 45.410 45.410 44.959 0.451 RESID 50 (G): H 8.144 8.144 8.087 0.057 RESID 51 (S): N 115.893 115.893 118.708 -2.815 RESID 51 (S): HA 4.604 4.604 4.804 -0.200 RESID 51 (S): CA 58.145 58.145 58.198 -0.053 RESID 51 (S): CB 64.429 64.429 64.241 0.188 RESID 51 (S): H 8.248 8.248 8.613 -0.365 RESID 52 (S): HA 4.795 4.795 5.380 -0.585 RESID 52 (S): C 173.840 173.840 174.155 -0.315 RESID 52 (S): CA 58.319 58.319 58.210 0.109 RESID 52 (S): CB 65.231 65.231 65.186 0.045 RESID 53 (T): N 121.052 121.052 119.720 1.332 RESID 53 (T): HA 4.294 4.294 4.426 -0.132 RESID 53 (T): C 171.241 171.241 171.654 -0.413 RESID 53 (T): CA 62.799 62.799 61.364 1.435 RESID 53 (T): CB 70.995 70.995 71.963 -0.968 RESID 53 (T): H 8.344 8.344 8.482 -0.138 RESID 54 (E): N 125.190 125.190 124.928 0.262 RESID 54 (E): HA 5.614 5.614 5.594 0.020 RESID 54 (E): C 175.175 175.175 175.391 -0.216 RESID 54 (E): CA 54.512 54.512 54.270 0.242 RESID 54 (E): CB 33.671 33.671 31.875 1.796 RESID 54 (E): H 8.458 8.458 8.432 0.026 RESID 55 (L): N 125.745 125.745 125.973 -0.228 RESID 55 (L): HA 4.855 4.855 4.698 0.157 RESID 55 (L): C 175.121 175.121 175.171 -0.050 RESID 55 (L): CA 54.006 54.006 53.747 0.259 RESID 55 (L): CB 45.736 45.736 44.970 0.766 RESID 55 (L): H 9.755 9.755 8.754 1.001 RESID 56 (N): N 120.517 120.517 120.302 0.215 RESID 56 (N): HA 5.564 5.564 5.591 -0.027 RESID 56 (N): C 174.180 174.180 174.109 0.071 RESID 56 (N): CA 53.275 53.275 52.236 1.039 RESID 56 (N): CB 41.451 41.451 40.067 1.384 RESID 56 (N): H 8.727 8.727 8.507 0.220 RESID 57 (L): N 123.534 123.534 126.292 -2.758 RESID 57 (L): HA 5.135 5.135 5.043 0.092 RESID 57 (L): C 174.960 174.960 175.100 -0.140 RESID 57 (L): CA 52.125 52.125 51.589 0.536 RESID 57 (L): CB 44.808 44.808 44.161 0.647 RESID 57 (L): H 9.075 9.075 8.784 0.291 RESID 58 (P): HA 5.055 5.055 4.551 0.504 RESID 58 (P): C 176.897 176.897 178.399 -1.502 RESID 58 (P): CA 62.590 62.590 62.636 -0.046 RESID 58 (P): CB 33.867 33.867 32.154 1.713 RESID 59 (E): N 117.522 117.522 120.556 -3.034 RESID 59 (E): HA 3.981 3.981 4.082 -0.101 RESID 59 (E): C 175.246 175.246 176.562 -1.316 RESID 59 (E): CA 58.905 58.905 59.733 -0.828 RESID 59 (E): CB 28.924 28.924 28.869 0.055 RESID 59 (E): H 8.905 8.905 8.803 0.102 RESID 60 (T): N 106.153 106.153 111.391 -5.238 RESID 60 (T): HA 4.155 4.155 4.418 -0.263 RESID 60 (T): C 175.087 175.087 173.866 1.221 RESID 60 (T): CA 61.646 61.646 60.759 0.887 RESID 60 (T): CB 69.638 69.638 67.760 1.878 RESID 60 (T): H 7.056 7.056 7.910 -0.854 RESID 61 (A): N 125.590 125.590 124.819 0.771 RESID 61 (A): HA 4.350 4.350 4.224 0.126 RESID 61 (A): C 176.988 176.988 176.386 0.602 RESID 61 (A): CA 53.470 53.470 52.022 1.448 RESID 61 (A): CB 21.224 21.224 20.378 0.846 RESID 61 (A): H 7.808 7.808 7.941 -0.133 RESID 62 (N): HA 3.663 3.663 3.948 -0.285 RESID 62 (N): C 171.666 171.666 172.653 -0.987 RESID 62 (N): CA 52.178 52.178 52.007 0.172 RESID 62 (N): CB 39.676 39.676 40.108 -0.432 RESID 63 (S): N 109.802 109.802 113.617 -3.815 RESID 63 (S): HA 4.341 4.341 4.491 -0.150 RESID 63 (S): C 172.378 172.378 172.474 -0.096 RESID 63 (S): CA 56.541 56.541 57.216 -0.675 RESID 63 (S): CB 65.498 65.498 65.164 0.334 RESID 63 (S): H 6.764 6.764 6.722 0.042 RESID 64 (V): N 117.873 117.873 122.035 -4.162 RESID 64 (V): HA 4.440 4.440 4.395 0.045 RESID 64 (V): C 171.395 171.395 174.580 -3.185 RESID 64 (V): CA 60.744 60.744 59.790 0.954 RESID 64 (V): CB 35.091 35.091 35.460 -0.369 RESID 64 (V): H 8.793 8.793 8.678 0.115 RESID 65 (T): N 123.328 123.328 124.742 -1.414 RESID 65 (T): HA 4.703 4.703 4.497 0.206 RESID 65 (T): C 173.608 173.608 174.078 -0.470 RESID 65 (T): CA 62.094 62.094 62.056 0.039 RESID 65 (T): CB 69.754 69.754 68.266 1.488 RESID 65 (T): H 8.377 8.377 8.498 -0.121 RESID 66 (L): N 130.029 130.029 129.169 0.860 RESID 66 (L): HA 4.351 4.351 4.195 0.156 RESID 66 (L): C 174.738 174.738 175.923 -1.185 RESID 66 (L): CA 53.558 53.558 54.873 -1.315 RESID 66 (L): CB 41.206 41.206 41.842 -0.636 RESID 66 (L): H 9.232 9.232 8.668 0.564 RESID 67 (S): N 117.107 117.107 114.766 2.341 RESID 67 (S): HA 4.936 4.936 5.084 -0.148 RESID 67 (S): C 172.509 172.509 173.853 -1.344 RESID 67 (S): CA 57.340 57.340 56.853 0.486 RESID 67 (S): CB 66.115 66.115 65.972 0.143 RESID 67 (S): H 8.174 8.174 8.249 -0.075 RESID 68 (D): N 116.924 116.924 119.207 -2.283 RESID 68 (D): HA 4.354 4.354 4.322 0.032 RESID 68 (D): C 175.654 175.654 175.486 0.168 RESID 68 (D): CA 55.602 55.602 55.720 -0.118 RESID 68 (D): CB 39.714 39.714 39.974 -0.260 RESID 68 (D): H 9.003 9.003 8.311 0.692 RESID 69 (L): N 116.713 116.713 116.559 0.154 RESID 69 (L): HA 4.336 4.336 4.151 0.185 RESID 69 (L): C 175.793 175.793 177.038 -1.245 RESID 69 (L): CA 53.547 53.547 55.438 -1.891 RESID 69 (L): CB 41.034 41.034 42.790 -1.756 RESID 69 (L): H 8.605 8.605 7.038 1.567 RESID 70 (Q): N 118.301 118.301 118.118 0.183 RESID 70 (Q): HA 4.766 4.766 4.857 -0.091 RESID 70 (Q): C 174.178 174.178 173.731 0.447 RESID 70 (Q): CA 52.948 52.948 52.553 0.395 RESID 70 (Q): CB 30.626 30.626 30.671 -0.045 RESID 70 (Q): H 8.288 8.288 8.578 -0.290 RESID 71 (P): HA 5.252 5.252 4.236 1.016 RESID 71 (P): C 177.837 177.837 177.449 0.388 RESID 71 (P): CA 63.098 63.098 63.760 -0.662 RESID 71 (P): CB 33.393 33.393 31.405 1.988 RESID 72 (G): N 111.077 111.077 112.012 -0.935 RESID 72 (G): C 174.621 174.621 173.209 1.412 RESID 72 (G): CA 47.226 47.226 45.141 2.085 RESID 72 (G): H 7.348 7.348 8.448 -1.100 RESID 73 (V): N 120.434 120.434 118.479 1.955 RESID 73 (V): HA 4.112 4.112 4.213 -0.101 RESID 73 (V): C 173.963 173.963 174.364 -0.401 RESID 73 (V): CA 61.694 61.694 60.994 0.700 RESID 73 (V): CB 35.423 35.423 35.805 -0.382 RESID 73 (V): H 7.670 7.670 8.448 -0.778 RESID 74 (Q): N 123.606 123.606 125.789 -2.183 RESID 74 (Q): HA 4.207 4.207 4.423 -0.216 RESID 74 (Q): C 174.283 174.283 174.394 -0.111 RESID 74 (Q): CA 56.505 56.505 55.344 1.161 RESID 74 (Q): CB 30.475 30.475 29.282 1.193 RESID 74 (Q): H 8.263 8.263 8.614 -0.351 RESID 75 (Y): N 127.153 127.153 126.601 0.552 RESID 75 (Y): HA 4.740 4.740 4.890 -0.150 RESID 75 (Y): C 174.412 174.412 174.935 -0.523 RESID 75 (Y): CA 59.183 59.183 56.942 2.241 RESID 75 (Y): CB 40.881 40.881 40.598 0.283 RESID 75 (Y): H 8.916 8.916 8.923 -0.007 RESID 76 (N): N 120.363 120.363 123.771 -3.408 RESID 76 (N): HA 5.193 5.193 5.019 0.174 RESID 76 (N): C 174.903 174.903 174.511 0.392 RESID 76 (N): CA 52.839 52.839 53.739 -0.900 RESID 76 (N): CB 40.339 40.339 38.858 1.481 RESID 76 (N): H 9.014 9.014 9.095 -0.081 RESID 77 (I): N 127.376 127.376 127.185 0.191 RESID 77 (I): HA 4.648 4.648 4.385 0.263 RESID 77 (I): C 173.510 173.510 175.171 -1.661 RESID 77 (I): CA 61.356 61.356 61.322 0.034 RESID 77 (I): CB 40.911 40.911 38.447 2.464 RESID 77 (I): H 9.466 9.466 8.940 0.526 RESID 78 (T): N 124.282 124.282 126.451 -2.169 RESID 78 (T): HA 5.117 5.117 5.461 -0.344 RESID 78 (T): C 173.140 173.140 173.692 -0.552 RESID 78 (T): CA 61.961 61.961 61.102 0.859 RESID 78 (T): CB 70.244 70.244 69.688 0.556 RESID 78 (T): H 9.535 9.535 8.733 0.802 RESID 79 (I): N 125.033 125.033 126.439 -1.406 RESID 79 (I): HA 4.591 4.591 4.103 0.488 RESID 79 (I): C 173.827 173.827 174.658 -0.831 RESID 79 (I): CA 60.748 60.748 58.567 2.181 RESID 79 (I): CB 41.270 41.270 37.836 3.434 RESID 79 (I): H 8.974 8.974 8.317 0.657 RESID 80 (Y): N 122.647 122.647 126.246 -3.599 RESID 80 (Y): HA 4.519 4.519 4.588 -0.069 RESID 80 (Y): C 177.072 177.072 174.023 3.049 RESID 80 (Y): CA 56.401 56.401 55.891 0.510 RESID 80 (Y): CB 40.900 40.900 39.649 1.251 RESID 80 (Y): H 9.137 9.137 8.970 0.167 RESID 81 (A): N 124.412 124.412 127.332 -2.920 RESID 81 (A): HA 4.753 4.753 3.482 1.271 RESID 81 (A): C 175.811 175.811 174.747 1.064 RESID 81 (A): CA 51.657 51.657 50.621 1.036 RESID 81 (A): CB 21.316 21.316 19.574 1.742 RESID 81 (A): H 8.764 8.764 8.825 -0.061 RESID 82 (V): N 120.278 120.278 124.481 -4.203 RESID 82 (V): HA 4.613 4.613 4.728 -0.115 RESID 82 (V): C 174.662 174.662 174.206 0.456 RESID 82 (V): CA 61.179 61.179 59.947 1.232 RESID 82 (V): CB 34.671 34.671 35.570 -0.899 RESID 82 (V): H 8.276 8.276 8.568 -0.292 RESID 83 (E): N 127.125 127.125 127.528 -0.403 RESID 83 (E): HA 4.537 4.537 4.738 -0.201 RESID 83 (E): C 175.133 175.133 177.146 -2.013 RESID 83 (E): CA 56.000 56.000 55.092 0.908 RESID 83 (E): CB 31.716 31.716 30.994 0.722 RESID 83 (E): H 8.849 8.849 8.844 0.005 RESID 84 (E): N 125.009 125.009 120.250 4.759 RESID 84 (E): HA 3.682 3.682 3.962 -0.280 RESID 84 (E): C 174.988 174.988 176.997 -2.009 RESID 84 (E): CA 59.362 59.362 59.330 0.032 RESID 84 (E): CB 27.722 27.722 29.602 -1.880 RESID 84 (E): H 8.952 8.952 9.072 -0.120 RESID 85 (N): N 119.010 119.010 113.203 5.807 RESID 85 (N): HA 4.706 4.706 4.714 -0.008 RESID 85 (N): C 174.499 174.499 174.081 0.418 RESID 85 (N): CA 53.953 53.953 53.222 0.731 RESID 85 (N): CB 39.030 39.030 39.641 -0.611 RESID 85 (N): H 8.412 8.412 8.456 -0.044 RESID 86 (Q): N 119.080 119.080 118.776 0.304 RESID 86 (Q): HA 4.604 4.604 4.668 -0.064 RESID 86 (Q): C 174.270 174.270 173.347 0.923 RESID 86 (Q): CA 55.292 55.292 54.873 0.419 RESID 86 (Q): CB 32.011 32.011 31.272 0.739 RESID 86 (Q): H 8.086 8.086 7.481 0.605 RESID 87 (E): N 120.589 120.589 118.804 1.785 RESID 87 (E): HA 5.214 5.214 5.003 0.211 RESID 87 (E): C 176.092 176.092 176.044 0.048 RESID 87 (E): CA 54.722 54.722 54.905 -0.183 RESID 87 (E): CB 33.715 33.715 33.565 0.150 RESID 87 (E): H 8.498 8.498 8.559 -0.061 RESID 88 (S): N 116.013 116.013 117.887 -1.874 RESID 88 (S): HA 4.547 4.547 4.545 0.002 RESID 88 (S): C 175.202 175.202 175.059 0.143 RESID 88 (S): CA 58.211 58.211 58.386 -0.175 RESID 88 (S): CB 66.959 66.959 64.500 2.459 RESID 88 (S): H 8.954 8.954 8.787 0.167 RESID 89 (T): N 114.798 114.798 114.199 0.599 RESID 89 (T): HA 4.520 4.520 4.446 0.074 RESID 89 (T): C 173.754 173.754 173.151 0.603 RESID 89 (T): CA 61.673 61.673 61.099 0.574 RESID 89 (T): CB 69.286 69.286 68.253 1.033 RESID 89 (T): H 8.559 8.559 8.279 0.280 RESID 90 (P): HA 4.155 4.155 4.500 -0.345 RESID 90 (P): C 177.970 177.970 176.277 1.693 RESID 90 (P): CA 62.725 62.725 61.598 1.127 RESID 90 (P): CB 32.403 32.403 33.123 -0.720 RESID 91 (V): N 120.679 120.679 124.271 -3.592 RESID 91 (V): HA 4.277 4.277 4.006 0.271 RESID 91 (V): C 173.958 173.958 174.688 -0.730 RESID 91 (V): CA 61.598 61.598 61.852 -0.254 RESID 91 (V): CB 33.947 33.947 32.147 1.800 RESID 91 (V): H 8.189 8.189 8.541 -0.352 RESID 92 (V): N 125.593 125.593 128.430 -2.837 RESID 92 (V): HA 5.007 5.007 4.799 0.208 RESID 92 (V): C 176.045 176.045 175.550 0.495 RESID 92 (V): CA 61.361 61.361 61.324 0.037 RESID 92 (V): CB 34.134 34.134 32.391 1.743 RESID 92 (V): H 8.300 8.300 8.467 -0.167 RESID 93 (I): N 127.733 127.733 125.556 2.177 RESID 93 (I): HA 4.416 4.416 4.694 -0.278 RESID 93 (I): C 174.071 174.071 174.374 -0.303 RESID 93 (I): CA 59.838 59.838 59.952 -0.114 RESID 93 (I): CB 42.232 42.232 39.974 2.258 RESID 93 (I): H 9.471 9.471 9.015 0.456 RESID 94 (Q): N 123.610 123.610 127.236 -3.626 RESID 94 (Q): HA 5.541 5.541 4.995 0.546 RESID 94 (Q): C 175.328 175.328 175.324 0.004 RESID 94 (Q): CA 54.582 54.582 54.468 0.114 RESID 94 (Q): CB 32.029 32.029 30.414 1.615 RESID 94 (Q): H 8.522 8.522 8.670 -0.148 RESID 95 (Q): N 123.044 123.044 122.687 0.357 RESID 95 (Q): HA 4.510 4.510 4.616 -0.106 RESID 95 (Q): C 173.530 173.530 173.826 -0.296 RESID 95 (Q): CA 54.922 54.922 54.904 0.018 RESID 95 (Q): CB 32.523 32.523 33.271 -0.748 RESID 95 (Q): H 8.893 8.893 9.093 -0.200 RESID 96 (E): N 128.881 128.881 126.296 2.585 RESID 96 (E): HA 5.743 5.743 4.746 0.997 RESID 96 (E): C 178.926 178.926 176.761 2.165 RESID 96 (E): CA 54.819 54.819 54.932 -0.113 RESID 96 (E): CB 31.525 31.525 31.600 -0.075 RESID 96 (E): H 8.913 8.913 8.755 0.158 RESID 97 (T): N 116.022 116.022 119.841 -3.819 RESID 97 (T): HA 4.344 4.344 4.405 -0.061 RESID 97 (T): C 176.660 176.660 175.312 1.348 RESID 97 (T): CA 61.453 61.453 63.100 -1.647 RESID 97 (T): CB 69.742 69.742 69.693 0.049 RESID 97 (T): H 8.740 8.740 8.837 -0.097 RESID 98 (T): N 110.068 110.068 119.973 -9.905 RESID 98 (T): HA 4.270 4.270 4.125 0.145 RESID 98 (T): C 173.859 173.859 175.458 -1.599 RESID 98 (T): CA 62.659 62.659 65.162 -2.502 RESID 98 (T): CB 69.654 69.654 69.058 0.596 RESID 98 (T): H 7.287 7.287 8.710 -1.423 RESID 99 (G): N 103.540 103.540 108.707 -5.167 RESID 99 (G): C 174.225 174.225 172.842 1.383 RESID 99 (G): CA 44.955 44.955 44.420 0.535 RESID 99 (G): H 8.033 8.033 7.227 0.806 RESID 100 (T): N 114.887 114.887 117.881 -2.994 RESID 100 (T): HA 4.623 4.623 4.490 0.133 RESID 100 (T): C 172.336 172.336 173.507 -1.171 RESID 100 (T): CA 59.775 59.775 61.750 -1.975 RESID 100 (T): CB 70.644 70.644 68.752 1.891 RESID 100 (T): H 8.055 8.055 8.214 -0.159 RESID 101 (P): HA 4.499 4.499 4.404 0.095 RESID 101 (P): C 177.344 177.344 176.038 1.306 RESID 101 (P): CA 63.108 63.108 63.281 -0.173 RESID 101 (P): CB 32.286 32.286 31.850 0.436 RESID 102 (R): N 122.476 122.476 123.410 -0.934 RESID 102 (R): HA 4.314 4.314 4.677 -0.363 RESID 102 (R): C 176.790 176.790 176.062 0.728 RESID 102 (R): CA 56.404 56.404 54.127 2.276 RESID 102 (R): CB 31.265 31.265 31.040 0.225 RESID 102 (R): H 8.771 8.771 8.284 0.487 RESID 103 (S): HA 4.523 4.523 4.142 0.381 RESID 103 (S): CA 58.311 58.311 59.575 -1.264 RESID 103 (S): CB 64.168 64.168 62.017 2.151 RESID 104 (D): N 122.461 122.461 118.694 3.767 RESID 104 (D): HA 4.648 4.648 4.710 -0.062 RESID 104 (D): CA 54.566 54.566 53.970 0.596 RESID 104 (D): CB 41.383 41.383 41.288 0.095 RESID 104 (D): H 8.418 8.418 8.465 -0.047 RESID 105 (G): N 109.250 109.250 110.533 -1.283 RESID 105 (G): C 173.987 173.987 173.318 0.669 RESID 105 (G): CA 45.773 45.773 45.190 0.583 RESID 105 (G): H 8.390 8.390 7.889 0.501 N HA C CA CB H RESID 7 (T): ----- -0.051 ----- 1.037 0.034 ----- RESID 8 (T): -4.732 0.188 -0.206 -1.895 1.465 -0.166 RESID 9 (A): -3.700 -0.374 0.042 1.271 -2.037 0.129 RESID 10 (P): ----- -0.262 -0.202 0.507 -0.985 ----- RESID 11 (D): -1.771 -0.417 -1.483 0.077 -4.107 0.751 RESID 12 (A): -2.958 -0.179 0.495 0.491 -0.488 -0.235 RESID 13 (P): ----- -0.523 ----- -0.401 0.498 ----- RESID 14 (P): ----- 0.166 -0.679 0.145 0.418 ----- RESID 15 (D): -2.008 0.185 -1.898 0.616 1.279 -0.019 RESID 16 (P): ----- 0.648 0.840 0.490 -1.388 ----- RESID 17 (T): -0.462 0.055 -1.312 -0.650 1.795 0.772 RESID 18 (V): -4.369 0.184 -0.463 -0.394 0.239 -0.137 RESID 19 (D): 1.141 0.096 -0.469 -0.670 2.218 0.068 RESID 20 (Q): -2.517 -0.256 -0.386 1.337 -0.787 -0.248 RESID 21 (V): 5.482 0.146 -0.644 0.948 0.180 -0.007 RESID 22 (D): 4.148 -0.309 -0.469 0.974 -3.368 -0.054 RESID 23 (D): -2.301 0.189 -0.075 -0.905 0.284 -0.428 RESID 24 (T): -10.028 0.010 1.152 -1.509 3.059 -0.462 RESID 25 (S): -0.013 0.098 -0.383 -0.871 0.984 0.135 RESID 26 (I): -5.004 -0.348 0.354 0.295 2.163 -0.562 RESID 27 (V): 1.373 -0.231 0.918 1.235 -0.046 -0.335 RESID 28 (V): 5.424 -0.059 -0.325 1.630 -0.472 -0.258 RESID 29 (R): -1.041 -0.324 -1.266 0.634 1.222 0.626 RESID 30 (W): -7.887 -0.240 -0.971 2.941 -0.710 -0.590 RESID 31 (S): ----- 0.122 -1.729 -0.658 1.579 ----- RESID 32 (R): -3.276 0.168 0.714 -0.975 2.007 0.540 RESID 33 (P): ----- -0.190 -0.579 0.618 -0.151 ----- RESID 34 (Q): 4.421 -0.200 1.433 1.647 0.673 1.710 RESID 35 (A): -0.558 0.026 -0.525 0.428 0.463 1.152 RESID 36 (P): ----- 0.091 -0.034 -0.196 -1.195 ----- RESID 37 (I): -3.432 -0.229 0.561 2.209 0.908 0.099 RESID 38 (T): -4.124 -0.085 -0.020 -0.133 -0.252 0.814 RESID 39 (G): -0.290 ----- -2.312 -0.317 ----- -0.326 RESID 40 (Y): -4.773 -0.228 -0.230 0.275 0.200 -0.271 RESID 41 (R): 3.369 -0.168 -1.460 1.158 1.256 0.094 RESID 42 (I): 4.553 0.204 -0.179 -1.944 -0.527 0.338 RESID 43 (V): -1.791 0.486 0.311 -0.361 1.945 0.385 RESID 44 (Y): -3.321 0.355 -0.475 1.098 3.218 0.357 RESID 45 (S): -3.097 0.191 -0.578 0.405 -0.149 -0.250 RESID 46 (P): ----- -0.458 1.014 0.480 -0.150 ----- RESID 47 (S): 2.312 -0.242 -0.218 0.953 -0.340 0.150 RESID 48 (V): -1.637 -0.018 0.563 -0.150 -0.180 -0.320 RESID 49 (E): 0.530 -0.205 1.523 0.757 -1.499 0.301 RESID 50 (G): -2.233 ----- 0.290 0.451 ----- 0.057 RESID 51 (S): -2.815 -0.200 ----- -0.053 0.188 -0.365 RESID 52 (S): ----- -0.585 -0.315 0.109 0.045 ----- RESID 53 (T): 1.332 -0.132 -0.413 1.435 -0.968 -0.138 RESID 54 (E): 0.262 0.020 -0.216 0.242 1.796 0.026 RESID 55 (L): -0.228 0.157 -0.050 0.259 0.766 1.001 RESID 56 (N): 0.215 -0.027 0.071 1.039 1.384 0.220 RESID 57 (L): -2.758 0.092 -0.140 0.536 0.647 0.291 RESID 58 (P): ----- 0.504 -1.502 -0.046 1.713 ----- RESID 59 (E): -3.034 -0.101 -1.316 -0.828 0.055 0.102 RESID 60 (T): -5.238 -0.263 1.221 0.887 1.878 -0.854 RESID 61 (A): 0.771 0.126 0.602 1.448 0.846 -0.133 RESID 62 (N): ----- -0.285 -0.987 0.172 -0.432 ----- RESID 63 (S): -3.815 -0.150 -0.096 -0.675 0.334 0.042 RESID 64 (V): -4.162 0.045 -3.185 0.954 -0.369 0.115 RESID 65 (T): -1.414 0.206 -0.470 0.039 1.488 -0.121 RESID 66 (L): 0.860 0.156 -1.185 -1.315 -0.636 0.564 RESID 67 (S): 2.341 -0.148 -1.344 0.486 0.143 -0.075 RESID 68 (D): -2.283 0.032 0.168 -0.118 -0.260 0.692 RESID 69 (L): 0.154 0.185 -1.245 -1.891 -1.756 1.567 RESID 70 (Q): 0.183 -0.091 0.447 0.395 -0.045 -0.290 RESID 71 (P): ----- 1.016 0.388 -0.662 1.988 ----- RESID 72 (G): -0.935 ----- 1.412 2.085 ----- -1.100 RESID 73 (V): 1.955 -0.101 -0.401 0.700 -0.382 -0.778 RESID 74 (Q): -2.183 -0.216 -0.111 1.161 1.193 -0.351 RESID 75 (Y): 0.552 -0.150 -0.523 2.241 0.283 -0.007 RESID 76 (N): -3.408 0.174 0.392 -0.900 1.481 -0.081 RESID 77 (I): 0.191 0.263 -1.661 0.034 2.464 0.526 RESID 78 (T): -2.169 -0.344 -0.552 0.859 0.556 0.802 RESID 79 (I): -1.406 0.488 -0.831 2.181 3.434 0.657 RESID 80 (Y): -3.599 -0.069 3.049 0.510 1.251 0.167 RESID 81 (A): -2.920 1.271 1.064 1.036 1.742 -0.061 RESID 82 (V): -4.203 -0.115 0.456 1.232 -0.899 -0.292 RESID 83 (E): -0.403 -0.201 -2.013 0.908 0.722 0.005 RESID 84 (E): 4.759 -0.280 -2.009 0.032 -1.880 -0.120 RESID 85 (N): 5.807 -0.008 0.418 0.731 -0.611 -0.044 RESID 86 (Q): 0.304 -0.064 0.923 0.419 0.739 0.605 RESID 87 (E): 1.785 0.211 0.048 -0.183 0.150 -0.061 RESID 88 (S): -1.874 0.002 0.143 -0.175 2.459 0.167 RESID 89 (T): 0.599 0.074 0.603 0.574 1.033 0.280 RESID 90 (P): ----- -0.345 1.693 1.127 -0.720 ----- RESID 91 (V): -3.592 0.271 -0.730 -0.254 1.800 -0.352 RESID 92 (V): -2.837 0.208 0.495 0.037 1.743 -0.167 RESID 93 (I): 2.177 -0.278 -0.303 -0.114 2.258 0.456 RESID 94 (Q): -3.626 0.546 0.004 0.114 1.615 -0.148 RESID 95 (Q): 0.357 -0.106 -0.296 0.018 -0.748 -0.200 RESID 96 (E): 2.585 0.997 2.165 -0.113 -0.075 0.158 RESID 97 (T): -3.819 -0.061 1.348 -1.647 0.049 -0.097 RESID 98 (T): -9.905 0.145 -1.599 -2.502 0.596 -1.423 RESID 99 (G): -5.167 ----- 1.383 0.535 ----- 0.806 RESID 100 (T): -2.994 0.133 -1.171 -1.975 1.891 -0.159 RESID 101 (P): ----- 0.095 1.306 -0.173 0.436 ----- RESID 102 (R): -0.934 -0.363 0.728 2.276 0.225 0.487 RESID 103 (S): ----- 0.381 ----- -1.264 2.151 ----- RESID 104 (D): 3.767 -0.062 ----- 0.596 0.095 -0.047 RESID 105 (G): -1.283 ----- 0.669 0.583 ----- 0.501 DATA CS_STAT_INFO N RMS: 3.374 ppm Count: 83 Average Difference: 1.164 +/- 3.186 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 105 Average Difference: -0.011 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 1.041 ppm Count: 94 Average Difference: 0.136 +/- 1.037 ppm DATA CS_STAT_INFO CA RMS: 1.034 ppm Count: 100 Average Difference: -0.264 +/- 1.004 ppm DATA CS_STAT_INFO CB RMS: 1.407 ppm Count: 95 Average Difference: -0.480 +/- 1.330 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 83 Average Difference: -0.079 +/- 0.512 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.623 4.623 4.244 0.379 RESID 3 (H): CA 56.936 56.936 56.736 0.200 RESID 3 (H): CB 31.271 31.271 28.313 2.958 RESID 7 (T): HA 4.470 4.470 4.601 -0.131 RESID 7 (T): CA 61.923 61.923 61.974 -0.051 RESID 7 (T): CB 70.142 70.142 69.446 0.696 RESID 8 (T): N 116.706 116.706 120.963 -4.257 RESID 8 (T): HA 4.371 4.371 4.639 -0.268 RESID 8 (T): C 173.590 173.590 172.937 0.653 RESID 8 (T): CA 61.606 61.606 62.576 -0.970 RESID 8 (T): CB 70.303 70.303 70.593 -0.290 RESID 8 (T): H 8.238 8.238 8.432 -0.194 RESID 9 (A): N 127.030 127.030 128.836 -1.806 RESID 9 (A): HA 4.293 4.293 4.709 -0.416 RESID 9 (A): C 175.005 175.005 175.415 -0.410 RESID 9 (A): CA 50.813 50.813 49.602 1.211 RESID 9 (A): CB 18.430 18.430 19.226 -0.796 RESID 9 (A): H 8.220 8.220 8.186 0.034 RESID 10 (P): HA 4.329 4.329 4.477 -0.148 RESID 10 (P): C 175.138 175.138 175.738 -0.600 RESID 10 (P): CA 62.797 62.797 62.721 0.076 RESID 10 (P): CB 31.837 31.837 33.272 -1.435 RESID 11 (D): N 116.244 116.244 119.702 -3.458 RESID 11 (D): HA 4.410 4.410 4.821 -0.410 RESID 11 (D): C 174.009 174.009 175.558 -1.549 RESID 11 (D): CA 53.383 53.383 53.275 0.108 RESID 11 (D): CB 39.829 39.829 43.469 -3.640 RESID 11 (D): H 9.038 9.038 8.394 0.644 RESID 12 (A): N 120.012 120.012 125.147 -5.135 RESID 12 (A): HA 4.467 4.467 4.476 -0.009 RESID 12 (A): C 175.669 175.669 175.310 0.359 RESID 12 (A): CA 50.240 50.240 50.466 -0.226 RESID 12 (A): CB 17.910 17.910 18.479 -0.569 RESID 12 (A): H 7.944 7.944 7.793 0.151 RESID 13 (P): HA 4.489 4.489 4.877 -0.388 RESID 13 (P): CA 61.325 61.325 61.860 -0.535 RESID 13 (P): CB 31.829 31.829 31.402 0.427 RESID 14 (P): HA 4.486 4.486 4.306 0.180 RESID 14 (P): C 175.966 175.966 176.277 -0.311 RESID 14 (P): CA 62.995 62.995 62.878 0.117 RESID 14 (P): CB 32.629 32.629 32.481 0.148 RESID 15 (D): N 117.405 117.405 119.915 -2.510 RESID 15 (D): HA 4.558 4.558 4.355 0.203 RESID 15 (D): C 173.011 173.011 174.844 -1.833 RESID 15 (D): CA 54.230 54.230 53.627 0.603 RESID 15 (D): CB 41.322 41.322 40.134 1.188 RESID 15 (D): H 8.470 8.470 8.475 -0.005 RESID 16 (P): HA 5.352 5.352 4.705 0.647 RESID 16 (P): C 177.534 177.534 176.715 0.819 RESID 16 (P): CA 63.604 63.604 63.383 0.221 RESID 16 (P): CB 31.484 31.484 32.747 -1.263 RESID 17 (T): N 117.955 117.955 118.849 -0.894 RESID 17 (T): HA 4.563 4.563 4.550 0.013 RESID 17 (T): C 172.578 172.578 174.079 -1.501 RESID 17 (T): CA 61.093 61.093 61.476 -0.383 RESID 17 (T): CB 72.478 72.478 70.187 2.291 RESID 17 (T): H 9.415 9.415 8.653 0.762 RESID 18 (V): N 124.494 124.494 128.618 -4.124 RESID 18 (V): HA 4.372 4.372 4.243 0.129 RESID 18 (V): C 175.392 175.392 176.034 -0.642 RESID 18 (V): CA 62.850 62.850 62.697 0.152 RESID 18 (V): CB 32.074 32.074 31.659 0.416 RESID 18 (V): H 8.645 8.645 8.784 -0.139 RESID 19 (D): N 129.904 129.904 128.535 1.369 RESID 19 (D): HA 4.723 4.723 4.579 0.144 RESID 19 (D): C 175.427 175.427 175.635 -0.208 RESID 19 (D): CA 54.903 54.903 55.624 -0.721 RESID 19 (D): CB 44.271 44.271 42.089 2.182 RESID 19 (D): H 8.805 8.805 8.680 0.125 RESID 20 (Q): N 115.835 115.835 118.106 -2.271 RESID 20 (Q): HA 4.450 4.450 4.657 -0.207 RESID 20 (Q): C 173.593 173.593 174.052 -0.459 RESID 20 (Q): CA 55.945 55.945 54.725 1.220 RESID 20 (Q): CB 31.989 31.989 32.963 -0.974 RESID 20 (Q): H 7.431 7.431 7.578 -0.147 RESID 21 (V): N 122.956 122.956 117.224 5.732 RESID 21 (V): HA 4.719 4.719 4.532 0.187 RESID 21 (V): C 173.753 173.753 174.221 -0.468 RESID 21 (V): CA 61.319 61.319 60.325 0.994 RESID 21 (V): CB 35.003 35.003 33.502 1.501 RESID 21 (V): H 8.317 8.317 8.412 -0.095 RESID 22 (D): N 129.722 129.722 127.166 2.556 RESID 22 (D): HA 4.754 4.754 5.179 -0.425 RESID 22 (D): C 176.114 176.114 175.933 0.181 RESID 22 (D): CA 53.639 53.639 52.194 1.444 RESID 22 (D): CB 41.377 41.377 45.113 -3.736 RESID 22 (D): H 8.778 8.778 8.325 0.453 RESID 23 (D): N 115.970 115.970 117.966 -1.996 RESID 23 (D): HA 4.634 4.634 4.399 0.235 RESID 23 (D): C 175.820 175.820 176.016 -0.196 RESID 23 (D): CA 56.327 56.327 57.049 -0.722 RESID 23 (D): CB 40.906 40.906 41.022 -0.116 RESID 23 (D): H 8.049 8.049 8.673 -0.624 RESID 24 (T): N 97.756 97.756 106.985 -9.229 RESID 24 (T): HA 4.566 4.566 4.623 -0.057 RESID 24 (T): C 174.274 174.274 172.974 1.300 RESID 24 (T): CA 59.595 59.595 59.930 -0.335 RESID 24 (T): CB 71.670 71.670 68.374 3.296 RESID 24 (T): H 7.392 7.392 8.073 -0.681 RESID 25 (S): N 116.249 116.249 114.815 1.434 RESID 25 (S): HA 5.440 5.440 5.435 0.005 RESID 25 (S): C 171.891 171.891 172.293 -0.402 RESID 25 (S): CA 57.670 57.670 57.979 -0.309 RESID 25 (S): CB 67.439 67.439 66.038 1.401 RESID 25 (S): H 7.693 7.693 7.324 0.369 RESID 26 (I): N 118.594 118.594 122.863 -4.269 RESID 26 (I): HA 4.414 4.414 4.805 -0.391 RESID 26 (I): C 174.020 174.020 173.712 0.308 RESID 26 (I): CA 61.134 61.134 60.468 0.666 RESID 26 (I): CB 45.088 45.088 42.949 2.139 RESID 26 (I): H 8.141 8.141 8.587 -0.446 RESID 27 (V): N 126.778 126.778 126.817 -0.039 RESID 27 (V): HA 4.973 4.973 5.191 -0.218 RESID 27 (V): C 175.692 175.692 174.800 0.892 RESID 27 (V): CA 61.449 61.449 59.688 1.761 RESID 27 (V): CB 33.813 33.813 33.099 0.714 RESID 27 (V): H 8.642 8.642 8.536 0.106 RESID 28 (V): N 127.624 127.624 124.117 3.507 RESID 28 (V): HA 4.860 4.860 4.953 -0.093 RESID 28 (V): C 173.467 173.467 173.812 -0.345 RESID 28 (V): CA 60.454 60.454 59.198 1.256 RESID 28 (V): CB 34.952 34.952 35.441 -0.489 RESID 28 (V): H 8.656 8.656 8.921 -0.265 RESID 29 (R): N 123.905 123.905 125.940 -2.035 RESID 29 (R): HA 4.717 4.717 5.010 -0.293 RESID 29 (R): C 174.147 174.147 175.283 -1.136 RESID 29 (R): CA 54.866 54.866 54.440 0.426 RESID 29 (R): CB 34.191 34.191 33.121 1.070 RESID 29 (R): H 9.075 9.075 8.482 0.593 RESID 30 (W): N 116.284 116.284 124.025 -7.741 RESID 30 (W): HA 4.846 4.846 5.104 -0.258 RESID 30 (W): C 174.778 174.778 175.665 -0.887 RESID 30 (W): CA 57.535 57.535 54.610 2.925 RESID 30 (W): CB 30.298 30.298 30.465 -0.167 RESID 30 (W): H 7.512 7.512 8.099 -0.587 RESID 31 (S): HA 4.747 4.747 4.606 0.141 RESID 31 (S): C 172.773 172.773 174.432 -1.659 RESID 31 (S): CA 57.875 57.875 57.863 0.012 RESID 31 (S): CB 64.093 64.093 62.372 1.721 RESID 32 (R): N 122.062 122.062 124.797 -2.735 RESID 32 (R): HA 4.879 4.879 4.689 0.190 RESID 32 (R): C 175.788 175.788 174.802 0.986 RESID 32 (R): CA 55.285 55.285 55.034 0.251 RESID 32 (R): CB 31.420 31.420 28.912 2.509 RESID 32 (R): H 8.337 8.337 7.699 0.638 RESID 33 (P): HA 4.476 4.476 4.634 -0.158 RESID 33 (P): C 175.739 175.739 176.611 -0.872 RESID 33 (P): CA 62.966 62.966 61.806 1.160 RESID 33 (P): CB 32.975 32.975 32.761 0.214 RESID 34 (Q): N 122.510 122.510 120.078 2.432 RESID 34 (Q): HA 4.154 4.154 4.298 -0.144 RESID 34 (Q): C 177.396 177.396 175.784 1.612 RESID 34 (Q): CA 57.503 57.503 56.320 1.183 RESID 34 (Q): CB 29.646 29.646 28.972 0.674 RESID 34 (Q): H 10.310 10.310 8.621 1.689 RESID 35 (A): N 123.797 123.797 124.448 -0.651 RESID 35 (A): HA 4.478 4.478 4.394 0.084 RESID 35 (A): C 174.959 174.959 175.485 -0.526 RESID 35 (A): CA 50.867 50.867 50.868 -0.001 RESID 35 (A): CB 19.170 19.170 18.924 0.246 RESID 35 (A): H 8.725 8.725 7.873 0.852 RESID 36 (P): HA 4.583 4.583 4.453 0.130 RESID 36 (P): C 175.555 175.555 175.675 -0.120 RESID 36 (P): CA 63.002 63.002 63.208 -0.206 RESID 36 (P): CB 29.975 29.975 31.227 -1.252 RESID 37 (I): N 114.656 114.656 118.308 -3.652 RESID 37 (I): HA 4.400 4.400 4.659 -0.259 RESID 37 (I): C 176.204 176.204 175.674 0.530 RESID 37 (I): CA 61.111 61.111 58.876 2.235 RESID 37 (I): CB 41.642 41.642 40.469 1.173 RESID 37 (I): H 7.946 7.946 7.792 0.154 RESID 38 (T): N 109.332 109.332 114.918 -5.586 RESID 38 (T): HA 4.576 4.576 4.668 -0.092 RESID 38 (T): C 175.325 175.325 175.535 -0.210 RESID 38 (T): CA 61.858 61.858 62.039 -0.181 RESID 38 (T): CB 69.971 69.971 70.250 -0.279 RESID 38 (T): H 9.767 9.767 9.019 0.748 RESID 39 (G): N 109.326 109.326 109.292 0.034 RESID 39 (G): C 169.390 169.390 171.767 -2.377 RESID 39 (G): CA 45.640 45.640 45.921 -0.281 RESID 39 (G): H 7.641 7.641 7.924 -0.283 RESID 40 (Y): N 113.638 113.638 118.100 -4.462 RESID 40 (Y): HA 5.352 5.352 5.720 -0.368 RESID 40 (Y): C 174.719 174.719 175.059 -0.340 RESID 40 (Y): CA 56.989 56.989 56.601 0.388 RESID 40 (Y): CB 43.319 43.319 43.037 0.282 RESID 40 (Y): H 8.470 8.470 8.716 -0.246 RESID 41 (R): N 125.140 125.140 121.970 3.170 RESID 41 (R): HA 5.282 5.282 5.438 -0.156 RESID 41 (R): C 173.714 173.714 175.160 -1.446 RESID 41 (R): CA 55.769 55.769 53.686 2.083 RESID 41 (R): CB 34.701 34.701 32.611 2.090 RESID 41 (R): H 9.148 9.148 8.928 0.220 RESID 42 (I): N 126.999 126.999 122.063 4.936 RESID 42 (I): HA 5.342 5.342 5.094 0.248 RESID 42 (I): C 174.706 174.706 175.007 -0.301 RESID 42 (I): CA 58.783 58.783 60.862 -2.079 RESID 42 (I): CB 40.394 40.394 40.736 -0.342 RESID 42 (I): H 9.237 9.237 8.794 0.443 RESID 43 (V): N 126.775 126.775 129.060 -2.285 RESID 43 (V): HA 5.348 5.348 4.935 0.413 RESID 43 (V): C 175.795 175.795 175.473 0.322 RESID 43 (V): CA 60.604 60.604 61.091 -0.487 RESID 43 (V): CB 35.179 35.179 32.904 2.275 RESID 43 (V): H 9.369 9.369 9.056 0.313 RESID 44 (Y): N 122.788 122.788 125.976 -3.188 RESID 44 (Y): HA 6.244 6.244 6.007 0.237 RESID 44 (Y): C 174.353 174.353 174.888 -0.535 RESID 44 (Y): CA 55.410 55.410 54.504 0.906 RESID 44 (Y): CB 43.350 43.350 40.102 3.248 RESID 44 (Y): H 9.253 9.253 8.816 0.437 RESID 45 (S): N 114.339 114.339 116.226 -1.887 RESID 45 (S): HA 5.208 5.208 4.987 0.221 RESID 45 (S): C 171.693 171.693 172.021 -0.328 RESID 45 (S): CA 55.870 55.870 54.984 0.886 RESID 45 (S): CB 65.646 65.646 65.189 0.457 RESID 45 (S): H 8.797 8.797 9.177 -0.380 RESID 46 (P): HA 4.386 4.386 4.798 -0.412 RESID 46 (P): C 177.666 177.666 177.736 -0.070 RESID 46 (P): CA 62.692 62.692 61.834 0.858 RESID 46 (P): CB 32.017 32.017 31.873 0.144 RESID 47 (S): N 118.732 118.732 120.042 -1.310 RESID 47 (S): HA 4.069 4.069 4.219 -0.150 RESID 47 (S): C 175.055 175.055 175.142 -0.087 RESID 47 (S): CA 60.992 60.992 60.799 0.193 RESID 47 (S): CB 63.541 63.541 63.313 0.228 RESID 47 (S): H 8.648 8.648 8.743 -0.095 RESID 48 (V): N 117.213 117.213 115.434 1.779 RESID 48 (V): HA 4.082 4.082 4.423 -0.341 RESID 48 (V): C 175.456 175.456 174.800 0.656 RESID 48 (V): CA 62.987 62.987 60.500 2.487 RESID 48 (V): CB 32.869 32.869 31.889 0.980 RESID 48 (V): H 7.640 7.640 7.434 0.206 RESID 49 (E): N 119.528 119.528 119.175 0.353 RESID 49 (E): HA 4.148 4.148 3.885 0.263 RESID 49 (E): C 176.081 176.081 175.136 0.945 RESID 49 (E): CA 57.174 57.174 56.697 0.478 RESID 49 (E): CB 30.168 30.168 29.465 0.703 RESID 49 (E): H 8.150 8.150 7.603 0.547 RESID 50 (G): N 108.013 108.013 112.160 -4.147 RESID 50 (G): C 173.617 173.617 173.340 0.277 RESID 50 (G): CA 45.410 45.410 44.981 0.429 RESID 50 (G): H 8.144 8.144 8.496 -0.352 RESID 51 (S): N 115.893 115.893 120.952 -5.059 RESID 51 (S): HA 4.604 4.604 4.681 -0.077 RESID 51 (S): CA 58.145 58.145 58.572 -0.427 RESID 51 (S): CB 64.429 64.429 63.907 0.522 RESID 51 (S): H 8.248 8.248 8.328 -0.080 RESID 52 (S): HA 4.795 4.795 5.604 -0.809 RESID 52 (S): C 173.840 173.840 173.817 0.023 RESID 52 (S): CA 58.319 58.319 57.288 1.031 RESID 52 (S): CB 65.231 65.231 65.872 -0.641 RESID 53 (T): N 121.052 121.052 119.144 1.908 RESID 53 (T): HA 4.294 4.294 4.439 -0.145 RESID 53 (T): C 171.241 171.241 171.714 -0.473 RESID 53 (T): CA 62.799 62.799 61.242 1.557 RESID 53 (T): CB 70.995 70.995 72.244 -1.249 RESID 53 (T): H 8.344 8.344 8.430 -0.086 RESID 54 (E): N 125.190 125.190 125.187 0.003 RESID 54 (E): HA 5.614 5.614 5.502 0.112 RESID 54 (E): C 175.175 175.175 175.565 -0.390 RESID 54 (E): CA 54.512 54.512 54.411 0.101 RESID 54 (E): CB 33.671 33.671 31.125 2.546 RESID 54 (E): H 8.458 8.458 8.444 0.014 RESID 55 (L): N 125.745 125.745 126.214 -0.469 RESID 55 (L): HA 4.855 4.855 4.656 0.199 RESID 55 (L): C 175.121 175.121 175.288 -0.167 RESID 55 (L): CA 54.006 54.006 53.985 0.021 RESID 55 (L): CB 45.736 45.736 44.553 1.183 RESID 55 (L): H 9.755 9.755 8.715 1.040 RESID 56 (N): N 120.517 120.517 120.135 0.382 RESID 56 (N): HA 5.564 5.564 5.715 -0.151 RESID 56 (N): C 174.180 174.180 174.116 0.064 RESID 56 (N): CA 53.275 53.275 52.178 1.097 RESID 56 (N): CB 41.451 41.451 40.204 1.247 RESID 56 (N): H 8.727 8.727 8.479 0.248 RESID 57 (L): N 123.534 123.534 126.201 -2.667 RESID 57 (L): HA 5.135 5.135 5.060 0.075 RESID 57 (L): C 174.960 174.960 175.070 -0.110 RESID 57 (L): CA 52.125 52.125 51.533 0.592 RESID 57 (L): CB 44.808 44.808 44.302 0.506 RESID 57 (L): H 9.075 9.075 8.710 0.365 RESID 58 (P): HA 5.055 5.055 4.627 0.428 RESID 58 (P): C 176.897 176.897 178.413 -1.516 RESID 58 (P): CA 62.590 62.590 62.435 0.154 RESID 58 (P): CB 33.867 33.867 32.331 1.536 RESID 59 (E): N 117.522 117.522 120.231 -2.709 RESID 59 (E): HA 3.981 3.981 4.124 -0.143 RESID 59 (E): C 175.246 175.246 176.523 -1.277 RESID 59 (E): CA 58.905 58.905 59.552 -0.647 RESID 59 (E): CB 28.924 28.924 28.794 0.130 RESID 59 (E): H 8.905 8.905 8.602 0.303 RESID 60 (T): N 106.153 106.153 112.909 -6.756 RESID 60 (T): HA 4.155 4.155 4.436 -0.281 RESID 60 (T): C 175.087 175.087 173.399 1.688 RESID 60 (T): CA 61.646 61.646 60.723 0.923 RESID 60 (T): CB 69.638 69.638 68.085 1.553 RESID 60 (T): H 7.056 7.056 7.938 -0.882 RESID 61 (A): N 125.590 125.590 124.707 0.883 RESID 61 (A): HA 4.350 4.350 4.382 -0.032 RESID 61 (A): C 176.988 176.988 175.896 1.092 RESID 61 (A): CA 53.470 53.470 51.585 1.885 RESID 61 (A): CB 21.224 21.224 20.494 0.730 RESID 61 (A): H 7.808 7.808 7.975 -0.167 RESID 62 (N): HA 3.663 3.663 3.660 0.003 RESID 62 (N): C 171.666 171.666 172.394 -0.728 RESID 62 (N): CA 52.178 52.178 51.975 0.203 RESID 62 (N): CB 39.676 39.676 39.906 -0.230 RESID 63 (S): N 109.802 109.802 114.019 -4.217 RESID 63 (S): HA 4.341 4.341 4.518 -0.177 RESID 63 (S): C 172.378 172.378 172.639 -0.261 RESID 63 (S): CA 56.541 56.541 57.110 -0.569 RESID 63 (S): CB 65.498 65.498 65.519 -0.021 RESID 63 (S): H 6.764 6.764 6.747 0.017 RESID 64 (V): N 117.873 117.873 122.745 -4.872 RESID 64 (V): HA 4.440 4.440 4.473 -0.033 RESID 64 (V): C 171.395 171.395 174.236 -2.841 RESID 64 (V): CA 60.744 60.744 59.522 1.222 RESID 64 (V): CB 35.091 35.091 35.283 -0.192 RESID 64 (V): H 8.793 8.793 8.749 0.044 RESID 65 (T): N 123.328 123.328 125.664 -2.336 RESID 65 (T): HA 4.703 4.703 4.545 0.158 RESID 65 (T): C 173.608 173.608 174.145 -0.537 RESID 65 (T): CA 62.094 62.094 62.407 -0.313 RESID 65 (T): CB 69.754 69.754 68.290 1.464 RESID 65 (T): H 8.377 8.377 8.613 -0.236 RESID 66 (L): N 130.029 130.029 126.854 3.175 RESID 66 (L): HA 4.351 4.351 4.262 0.089 RESID 66 (L): C 174.738 174.738 176.356 -1.618 RESID 66 (L): CA 53.558 53.558 54.597 -1.039 RESID 66 (L): CB 41.206 41.206 41.821 -0.615 RESID 66 (L): H 9.232 9.232 8.640 0.592 RESID 67 (S): N 117.107 117.107 114.696 2.411 RESID 67 (S): HA 4.936 4.936 5.199 -0.263 RESID 67 (S): C 172.509 172.509 174.084 -1.575 RESID 67 (S): CA 57.340 57.340 56.838 0.502 RESID 67 (S): CB 66.115 66.115 66.692 -0.577 RESID 67 (S): H 8.174 8.174 8.324 -0.150 RESID 68 (D): N 116.924 116.924 118.592 -1.668 RESID 68 (D): HA 4.354 4.354 4.221 0.133 RESID 68 (D): C 175.654 175.654 175.063 0.591 RESID 68 (D): CA 55.602 55.602 55.457 0.145 RESID 68 (D): CB 39.714 39.714 40.359 -0.645 RESID 68 (D): H 9.003 9.003 8.490 0.513 RESID 69 (L): N 116.713 116.713 116.445 0.268 RESID 69 (L): HA 4.336 4.336 4.188 0.148 RESID 69 (L): C 175.793 175.793 176.966 -1.173 RESID 69 (L): CA 53.547 53.547 55.456 -1.909 RESID 69 (L): CB 41.034 41.034 42.273 -1.239 RESID 69 (L): H 8.605 8.605 7.480 1.125 RESID 70 (Q): N 118.301 118.301 118.949 -0.648 RESID 70 (Q): HA 4.766 4.766 4.755 0.011 RESID 70 (Q): C 174.178 174.178 173.922 0.256 RESID 70 (Q): CA 52.948 52.948 52.371 0.577 RESID 70 (Q): CB 30.626 30.626 31.509 -0.883 RESID 70 (Q): H 8.288 8.288 8.483 -0.195 RESID 71 (P): HA 5.252 5.252 4.275 0.977 RESID 71 (P): C 177.837 177.837 177.448 0.389 RESID 71 (P): CA 63.098 63.098 63.919 -0.821 RESID 71 (P): CB 33.393 33.393 31.842 1.551 RESID 72 (G): N 111.077 111.077 111.587 -0.510 RESID 72 (G): C 174.621 174.621 173.417 1.204 RESID 72 (G): CA 47.226 47.226 45.208 2.018 RESID 72 (G): H 7.348 7.348 8.615 -1.267 RESID 73 (V): N 120.434 120.434 118.917 1.517 RESID 73 (V): HA 4.112 4.112 4.399 -0.287 RESID 73 (V): C 173.963 173.963 174.662 -0.699 RESID 73 (V): CA 61.694 61.694 60.496 1.198 RESID 73 (V): CB 35.423 35.423 35.806 -0.383 RESID 73 (V): H 7.670 7.670 8.359 -0.689 RESID 74 (Q): N 123.606 123.606 123.765 -0.159 RESID 74 (Q): HA 4.207 4.207 4.478 -0.271 RESID 74 (Q): C 174.283 174.283 174.355 -0.072 RESID 74 (Q): CA 56.505 56.505 55.662 0.843 RESID 74 (Q): CB 30.475 30.475 29.371 1.104 RESID 74 (Q): H 8.263 8.263 8.684 -0.421 RESID 75 (Y): N 127.153 127.153 126.924 0.229 RESID 75 (Y): HA 4.740 4.740 4.815 -0.075 RESID 75 (Y): C 174.412 174.412 174.461 -0.049 RESID 75 (Y): CA 59.183 59.183 57.160 2.023 RESID 75 (Y): CB 40.881 40.881 41.284 -0.403 RESID 75 (Y): H 8.916 8.916 9.099 -0.183 RESID 76 (N): N 120.363 120.363 123.864 -3.501 RESID 76 (N): HA 5.193 5.193 4.963 0.230 RESID 76 (N): C 174.903 174.903 174.346 0.557 RESID 76 (N): CA 52.839 52.839 52.802 0.037 RESID 76 (N): CB 40.339 40.339 39.038 1.301 RESID 76 (N): H 9.014 9.014 8.870 0.144 RESID 77 (I): N 127.376 127.376 127.407 -0.031 RESID 77 (I): HA 4.648 4.648 4.412 0.236 RESID 77 (I): C 173.510 173.510 175.110 -1.600 RESID 77 (I): CA 61.356 61.356 61.153 0.203 RESID 77 (I): CB 40.911 40.911 38.397 2.514 RESID 77 (I): H 9.466 9.466 8.970 0.496 RESID 78 (T): N 124.282 124.282 126.443 -2.161 RESID 78 (T): HA 5.117 5.117 5.453 -0.336 RESID 78 (T): C 173.140 173.140 173.767 -0.627 RESID 78 (T): CA 61.961 61.961 61.182 0.779 RESID 78 (T): CB 70.244 70.244 69.686 0.558 RESID 78 (T): H 9.535 9.535 8.776 0.759 RESID 79 (I): N 125.033 125.033 125.710 -0.677 RESID 79 (I): HA 4.591 4.591 4.343 0.248 RESID 79 (I): C 173.827 173.827 174.793 -0.966 RESID 79 (I): CA 60.748 60.748 58.352 2.396 RESID 79 (I): CB 41.270 41.270 38.737 2.533 RESID 79 (I): H 8.974 8.974 8.298 0.676 RESID 80 (Y): N 122.647 122.647 123.365 -0.718 RESID 80 (Y): HA 4.519 4.519 4.592 -0.073 RESID 80 (Y): C 177.072 177.072 174.087 2.985 RESID 80 (Y): CA 56.401 56.401 55.939 0.462 RESID 80 (Y): CB 40.900 40.900 40.190 0.710 RESID 80 (Y): H 9.137 9.137 8.823 0.314 RESID 81 (A): N 124.412 124.412 127.655 -3.243 RESID 81 (A): HA 4.753 4.753 3.223 1.530 RESID 81 (A): C 175.811 175.811 175.233 0.578 RESID 81 (A): CA 51.657 51.657 50.989 0.668 RESID 81 (A): CB 21.316 21.316 18.899 2.417 RESID 81 (A): H 8.764 8.764 8.794 -0.030 RESID 82 (V): N 120.278 120.278 125.917 -5.639 RESID 82 (V): HA 4.613 4.613 4.361 0.252 RESID 82 (V): C 174.662 174.662 174.163 0.499 RESID 82 (V): CA 61.179 61.179 60.457 0.722 RESID 82 (V): CB 34.671 34.671 35.071 -0.400 RESID 82 (V): H 8.276 8.276 8.444 -0.168 RESID 83 (E): N 127.125 127.125 127.642 -0.517 RESID 83 (E): HA 4.537 4.537 4.685 -0.148 RESID 83 (E): C 175.133 175.133 175.635 -0.502 RESID 83 (E): CA 56.000 56.000 55.008 0.993 RESID 83 (E): CB 31.716 31.716 31.309 0.407 RESID 83 (E): H 8.849 8.849 8.665 0.183 RESID 84 (E): N 125.009 125.009 119.764 5.245 RESID 84 (E): HA 3.682 3.682 3.981 -0.299 RESID 84 (E): C 174.988 174.988 177.385 -2.397 RESID 84 (E): CA 59.362 59.362 59.497 -0.135 RESID 84 (E): CB 27.722 27.722 29.713 -1.991 RESID 84 (E): H 8.952 8.952 8.814 0.138 RESID 85 (N): N 119.010 119.010 113.984 5.026 RESID 85 (N): HA 4.706 4.706 4.733 -0.027 RESID 85 (N): C 174.499 174.499 174.329 0.170 RESID 85 (N): CA 53.953 53.953 53.803 0.150 RESID 85 (N): CB 39.030 39.030 39.626 -0.596 RESID 85 (N): H 8.412 8.412 8.407 0.005 RESID 86 (Q): N 119.080 119.080 118.602 0.478 RESID 86 (Q): HA 4.604 4.604 4.695 -0.091 RESID 86 (Q): C 174.270 174.270 173.747 0.523 RESID 86 (Q): CA 55.292 55.292 54.523 0.769 RESID 86 (Q): CB 32.011 32.011 32.632 -0.621 RESID 86 (Q): H 8.086 8.086 7.702 0.384 RESID 87 (E): N 120.589 120.589 119.474 1.115 RESID 87 (E): HA 5.214 5.214 4.681 0.533 RESID 87 (E): C 176.092 176.092 175.720 0.372 RESID 87 (E): CA 54.722 54.722 55.303 -0.581 RESID 87 (E): CB 33.715 33.715 32.407 1.308 RESID 87 (E): H 8.498 8.498 8.574 -0.076 RESID 88 (S): N 116.013 116.013 120.467 -4.454 RESID 88 (S): HA 4.547 4.547 4.529 0.018 RESID 88 (S): C 175.202 175.202 175.537 -0.335 RESID 88 (S): CA 58.211 58.211 58.748 -0.537 RESID 88 (S): CB 66.959 66.959 64.466 2.493 RESID 88 (S): H 8.954 8.954 8.732 0.222 RESID 89 (T): N 114.798 114.798 114.962 -0.164 RESID 89 (T): HA 4.520 4.520 4.328 0.192 RESID 89 (T): C 173.754 173.754 173.179 0.575 RESID 89 (T): CA 61.673 61.673 61.233 0.440 RESID 89 (T): CB 69.286 69.286 68.192 1.094 RESID 89 (T): H 8.559 8.559 8.418 0.141 RESID 90 (P): HA 4.155 4.155 4.599 -0.444 RESID 90 (P): C 177.970 177.970 176.160 1.810 RESID 90 (P): CA 62.725 62.725 61.645 1.079 RESID 90 (P): CB 32.403 32.403 32.804 -0.401 RESID 91 (V): N 120.679 120.679 124.654 -3.975 RESID 91 (V): HA 4.277 4.277 3.985 0.292 RESID 91 (V): C 173.958 173.958 174.911 -0.953 RESID 91 (V): CA 61.598 61.598 62.509 -0.911 RESID 91 (V): CB 33.947 33.947 32.597 1.350 RESID 91 (V): H 8.189 8.189 8.550 -0.361 RESID 92 (V): N 125.593 125.593 128.474 -2.881 RESID 92 (V): HA 5.007 5.007 4.595 0.412 RESID 92 (V): C 176.045 176.045 175.426 0.619 RESID 92 (V): CA 61.361 61.361 61.401 -0.040 RESID 92 (V): CB 34.134 34.134 32.279 1.855 RESID 92 (V): H 8.300 8.300 8.416 -0.116 RESID 93 (I): N 127.733 127.733 126.197 1.536 RESID 93 (I): HA 4.416 4.416 4.660 -0.244 RESID 93 (I): C 174.071 174.071 174.514 -0.443 RESID 93 (I): CA 59.838 59.838 59.783 0.055 RESID 93 (I): CB 42.232 42.232 39.780 2.452 RESID 93 (I): H 9.471 9.471 9.049 0.422 RESID 94 (Q): N 123.610 123.610 127.368 -3.758 RESID 94 (Q): HA 5.541 5.541 5.062 0.479 RESID 94 (Q): C 175.328 175.328 175.157 0.171 RESID 94 (Q): CA 54.582 54.582 53.779 0.803 RESID 94 (Q): CB 32.029 32.029 30.153 1.876 RESID 94 (Q): H 8.522 8.522 8.616 -0.094 RESID 95 (Q): N 123.044 123.044 122.327 0.717 RESID 95 (Q): HA 4.510 4.510 4.742 -0.232 RESID 95 (Q): C 173.530 173.530 174.257 -0.727 RESID 95 (Q): CA 54.922 54.922 54.618 0.304 RESID 95 (Q): CB 32.523 32.523 33.475 -0.952 RESID 95 (Q): H 8.893 8.893 9.004 -0.111 RESID 96 (E): N 128.881 128.881 123.698 5.183 RESID 96 (E): HA 5.743 5.743 4.947 0.796 RESID 96 (E): C 178.926 178.926 176.883 2.043 RESID 96 (E): CA 54.819 54.819 55.828 -1.009 RESID 96 (E): CB 31.525 31.525 31.067 0.458 RESID 96 (E): H 8.913 8.913 8.696 0.217 RESID 97 (T): N 116.022 116.022 116.131 -0.109 RESID 97 (T): HA 4.344 4.344 4.614 -0.270 RESID 97 (T): C 176.660 176.660 175.672 0.988 RESID 97 (T): CA 61.453 61.453 62.292 -0.839 RESID 97 (T): CB 69.742 69.742 69.396 0.346 RESID 97 (T): H 8.740 8.740 8.972 -0.232 RESID 98 (T): N 110.068 110.068 121.546 -11.478 RESID 98 (T): HA 4.270 4.270 4.112 0.158 RESID 98 (T): C 173.859 173.859 174.401 -0.542 RESID 98 (T): CA 62.659 62.659 64.584 -1.925 RESID 98 (T): CB 69.654 69.654 69.079 0.575 RESID 98 (T): H 7.287 7.287 8.856 -1.569 RESID 99 (G): N 103.540 103.540 109.095 -5.555 RESID 99 (G): C 174.225 174.225 172.967 1.258 RESID 99 (G): CA 44.955 44.955 44.240 0.715 RESID 99 (G): H 8.033 8.033 7.533 0.500 RESID 100 (T): N 114.887 114.887 116.181 -1.294 RESID 100 (T): HA 4.623 4.623 4.762 -0.139 RESID 100 (T): C 172.336 172.336 174.349 -2.013 RESID 100 (T): CA 59.775 59.775 60.894 -1.119 RESID 100 (T): CB 70.644 70.644 68.900 1.744 RESID 100 (T): H 8.055 8.055 8.194 -0.139 RESID 101 (P): HA 4.499 4.499 4.286 0.213 RESID 101 (P): C 177.344 177.344 176.189 1.155 RESID 101 (P): CA 63.108 63.108 63.491 -0.383 RESID 101 (P): CB 32.286 32.286 31.998 0.288 RESID 102 (R): N 122.476 122.476 117.407 5.069 RESID 102 (R): HA 4.314 4.314 4.067 0.247 RESID 102 (R): C 176.790 176.790 175.805 0.985 RESID 102 (R): CA 56.404 56.404 56.201 0.203 RESID 102 (R): CB 31.265 31.265 29.661 1.604 RESID 102 (R): H 8.771 8.771 8.297 0.474 RESID 103 (S): HA 4.523 4.523 4.523 -0.000 RESID 103 (S): CA 58.311 58.311 58.389 -0.077 RESID 103 (S): CB 64.168 64.168 62.869 1.299 RESID 104 (D): N 122.461 122.461 121.194 1.267 RESID 104 (D): HA 4.648 4.648 4.605 0.043 RESID 104 (D): CA 54.566 54.566 54.729 -0.163 RESID 104 (D): CB 41.383 41.383 40.658 0.725 RESID 104 (D): H 8.418 8.418 7.812 0.606 RESID 105 (G): N 109.250 109.250 109.708 -0.458 RESID 105 (G): C 173.987 173.987 174.371 -0.384 RESID 105 (G): CA 45.773 45.773 45.030 0.743 RESID 105 (G): H 8.390 8.390 8.562 -0.172 N HA C CA CB H RESID 7 (T): ----- -0.131 ----- -0.051 0.696 ----- RESID 8 (T): -4.257 -0.268 0.653 -0.970 -0.290 -0.194 RESID 9 (A): -1.806 -0.416 -0.410 1.211 -0.796 0.034 RESID 10 (P): ----- -0.148 -0.600 0.076 -1.435 ----- RESID 11 (D): -3.458 -0.410 -1.549 0.108 -3.640 0.644 RESID 12 (A): -5.135 -0.009 0.359 -0.226 -0.569 0.151 RESID 13 (P): ----- -0.388 ----- -0.535 0.427 ----- RESID 14 (P): ----- 0.180 -0.311 0.117 0.148 ----- RESID 15 (D): -2.510 0.203 -1.833 0.603 1.188 -0.005 RESID 16 (P): ----- 0.647 0.819 0.221 -1.263 ----- RESID 17 (T): -0.894 0.013 -1.501 -0.383 2.291 0.762 RESID 18 (V): -4.124 0.129 -0.642 0.152 0.416 -0.139 RESID 19 (D): 1.369 0.144 -0.208 -0.721 2.182 0.125 RESID 20 (Q): -2.271 -0.207 -0.459 1.220 -0.974 -0.147 RESID 21 (V): 5.732 0.187 -0.468 0.994 1.501 -0.095 RESID 22 (D): 2.556 -0.425 0.181 1.444 -3.736 0.453 RESID 23 (D): -1.996 0.235 -0.196 -0.722 -0.116 -0.624 RESID 24 (T): -9.229 -0.057 1.300 -0.335 3.296 -0.681 RESID 25 (S): 1.434 0.005 -0.402 -0.309 1.401 0.369 RESID 26 (I): -4.269 -0.391 0.308 0.666 2.139 -0.446 RESID 27 (V): -0.039 -0.218 0.892 1.761 0.714 0.106 RESID 28 (V): 3.507 -0.093 -0.345 1.256 -0.489 -0.265 RESID 29 (R): -2.035 -0.293 -1.136 0.426 1.070 0.593 RESID 30 (W): -7.741 -0.258 -0.887 2.925 -0.167 -0.587 RESID 31 (S): ----- 0.141 -1.659 0.012 1.721 ----- RESID 32 (R): -2.735 0.190 0.986 0.251 2.509 0.638 RESID 33 (P): ----- -0.158 -0.872 1.160 0.214 ----- RESID 34 (Q): 2.432 -0.144 1.612 1.183 0.674 1.689 RESID 35 (A): -0.651 0.084 -0.526 -0.001 0.246 0.852 RESID 36 (P): ----- 0.130 -0.120 -0.206 -1.252 ----- RESID 37 (I): -3.652 -0.259 0.530 2.235 1.173 0.154 RESID 38 (T): -5.586 -0.092 -0.210 -0.181 -0.279 0.748 RESID 39 (G): 0.034 ----- -2.377 -0.281 ----- -0.283 RESID 40 (Y): -4.462 -0.368 -0.340 0.388 0.282 -0.246 RESID 41 (R): 3.170 -0.156 -1.446 2.083 2.090 0.220 RESID 42 (I): 4.936 0.248 -0.301 -2.079 -0.342 0.443 RESID 43 (V): -2.285 0.413 0.322 -0.487 2.275 0.313 RESID 44 (Y): -3.188 0.237 -0.535 0.906 3.248 0.437 RESID 45 (S): -1.887 0.221 -0.328 0.886 0.457 -0.380 RESID 46 (P): ----- -0.412 -0.070 0.858 0.144 ----- RESID 47 (S): -1.310 -0.150 -0.087 0.193 0.228 -0.095 RESID 48 (V): 1.779 -0.341 0.656 2.487 0.980 0.206 RESID 49 (E): 0.353 0.263 0.945 0.478 0.703 0.547 RESID 50 (G): -4.147 ----- 0.277 0.429 ----- -0.352 RESID 51 (S): -5.059 -0.077 ----- -0.427 0.522 -0.080 RESID 52 (S): ----- -0.809 0.023 1.031 -0.641 ----- RESID 53 (T): 1.908 -0.145 -0.473 1.557 -1.249 -0.086 RESID 54 (E): 0.003 0.112 -0.390 0.101 2.546 0.014 RESID 55 (L): -0.469 0.199 -0.167 0.021 1.183 1.040 RESID 56 (N): 0.382 -0.151 0.064 1.097 1.247 0.248 RESID 57 (L): -2.667 0.075 -0.110 0.592 0.506 0.365 RESID 58 (P): ----- 0.428 -1.516 0.154 1.536 ----- RESID 59 (E): -2.709 -0.143 -1.277 -0.647 0.130 0.303 RESID 60 (T): -6.756 -0.281 1.688 0.923 1.553 -0.882 RESID 61 (A): 0.883 -0.032 1.092 1.885 0.730 -0.167 RESID 62 (N): ----- 0.003 -0.728 0.203 -0.230 ----- RESID 63 (S): -4.217 -0.177 -0.261 -0.569 -0.021 0.017 RESID 64 (V): -4.872 -0.033 -2.841 1.222 -0.192 0.044 RESID 65 (T): -2.336 0.158 -0.537 -0.313 1.464 -0.236 RESID 66 (L): 3.175 0.089 -1.618 -1.039 -0.615 0.592 RESID 67 (S): 2.411 -0.263 -1.575 0.502 -0.577 -0.150 RESID 68 (D): -1.668 0.133 0.591 0.145 -0.645 0.513 RESID 69 (L): 0.268 0.148 -1.173 -1.909 -1.239 1.125 RESID 70 (Q): -0.648 0.011 0.256 0.577 -0.883 -0.195 RESID 71 (P): ----- 0.977 0.389 -0.821 1.551 ----- RESID 72 (G): -0.510 ----- 1.204 2.018 ----- -1.267 RESID 73 (V): 1.517 -0.287 -0.699 1.198 -0.383 -0.689 RESID 74 (Q): -0.159 -0.271 -0.072 0.843 1.104 -0.421 RESID 75 (Y): 0.229 -0.075 -0.049 2.023 -0.403 -0.183 RESID 76 (N): -3.501 0.230 0.557 0.037 1.301 0.144 RESID 77 (I): -0.031 0.236 -1.600 0.203 2.514 0.496 RESID 78 (T): -2.161 -0.336 -0.627 0.779 0.558 0.759 RESID 79 (I): -0.677 0.248 -0.966 2.396 2.533 0.676 RESID 80 (Y): -0.718 -0.073 2.985 0.462 0.710 0.314 RESID 81 (A): -3.243 1.530 0.578 0.668 2.417 -0.030 RESID 82 (V): -5.639 0.252 0.499 0.722 -0.400 -0.168 RESID 83 (E): -0.517 -0.148 -0.502 0.993 0.407 0.183 RESID 84 (E): 5.245 -0.299 -2.397 -0.135 -1.991 0.138 RESID 85 (N): 5.026 -0.027 0.170 0.150 -0.596 0.005 RESID 86 (Q): 0.478 -0.091 0.523 0.769 -0.621 0.384 RESID 87 (E): 1.115 0.533 0.372 -0.581 1.308 -0.076 RESID 88 (S): -4.454 0.018 -0.335 -0.537 2.493 0.222 RESID 89 (T): -0.164 0.192 0.575 0.440 1.094 0.141 RESID 90 (P): ----- -0.444 1.810 1.079 -0.401 ----- RESID 91 (V): -3.975 0.292 -0.953 -0.911 1.350 -0.361 RESID 92 (V): -2.881 0.412 0.619 -0.040 1.855 -0.116 RESID 93 (I): 1.536 -0.244 -0.443 0.055 2.452 0.422 RESID 94 (Q): -3.758 0.479 0.171 0.803 1.876 -0.094 RESID 95 (Q): 0.717 -0.232 -0.727 0.304 -0.952 -0.111 RESID 96 (E): 5.183 0.796 2.043 -1.009 0.458 0.217 RESID 97 (T): -0.109 -0.270 0.988 -0.839 0.346 -0.232 RESID 98 (T): -11.478 0.158 -0.542 -1.925 0.575 -1.569 RESID 99 (G): -5.555 ----- 1.258 0.715 ----- 0.500 RESID 100 (T): -1.294 -0.139 -2.013 -1.119 1.744 -0.139 RESID 101 (P): ----- 0.213 1.155 -0.383 0.288 ----- RESID 102 (R): 5.069 0.247 0.985 0.203 1.604 0.474 RESID 103 (S): ----- -0.000 ----- -0.077 1.299 ----- RESID 104 (D): 1.267 0.043 ----- -0.163 0.725 0.606 RESID 105 (G): -0.458 ----- -0.384 0.743 ----- -0.172 DATA CS_STAT_INFO N RMS: 3.512 ppm Count: 83 Average Difference: 1.188 +/- 3.324 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 105 Average Difference: -0.005 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 1.027 ppm Count: 94 Average Difference: 0.153 +/- 1.021 ppm DATA CS_STAT_INFO CA RMS: 0.991 ppm Count: 100 Average Difference: -0.336 +/- 0.936 ppm DATA CS_STAT_INFO CB RMS: 1.440 ppm Count: 95 Average Difference: -0.568 +/- 1.330 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 83 Average Difference: -0.090 +/- 0.500 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.623 4.623 4.825 -0.202 RESID 3 (H): CA 56.936 56.936 55.083 1.853 RESID 3 (H): CB 31.271 31.271 29.061 2.210 RESID 7 (T): HA 4.470 4.470 4.464 0.006 RESID 7 (T): CA 61.923 61.923 62.907 -0.984 RESID 7 (T): CB 70.142 70.142 68.242 1.900 RESID 8 (T): N 116.706 116.706 118.166 -1.460 RESID 8 (T): HA 4.371 4.371 4.497 -0.126 RESID 8 (T): C 173.590 173.590 174.125 -0.535 RESID 8 (T): CA 61.606 61.606 61.383 0.223 RESID 8 (T): CB 70.303 70.303 69.703 0.600 RESID 8 (T): H 8.238 8.238 8.006 0.232 RESID 9 (A): N 127.030 127.030 125.997 1.033 RESID 9 (A): HA 4.293 4.293 4.545 -0.252 RESID 9 (A): C 175.005 175.005 175.830 -0.825 RESID 9 (A): CA 50.813 50.813 50.262 0.551 RESID 9 (A): CB 18.430 18.430 18.393 0.037 RESID 9 (A): H 8.220 8.220 8.026 0.194 RESID 10 (P): HA 4.329 4.329 4.555 -0.226 RESID 10 (P): C 175.138 175.138 175.474 -0.336 RESID 10 (P): CA 62.797 62.797 62.163 0.634 RESID 10 (P): CB 31.837 31.837 32.679 -0.842 RESID 11 (D): N 116.244 116.244 118.726 -2.482 RESID 11 (D): HA 4.410 4.410 4.782 -0.372 RESID 11 (D): C 174.009 174.009 175.019 -1.010 RESID 11 (D): CA 53.383 53.383 53.291 0.092 RESID 11 (D): CB 39.829 39.829 43.488 -3.659 RESID 11 (D): H 9.038 9.038 8.273 0.765 RESID 12 (A): N 120.012 120.012 123.309 -3.297 RESID 12 (A): HA 4.467 4.467 4.595 -0.128 RESID 12 (A): C 175.669 175.669 175.037 0.632 RESID 12 (A): CA 50.240 50.240 49.860 0.380 RESID 12 (A): CB 17.910 17.910 19.122 -1.212 RESID 12 (A): H 7.944 7.944 8.301 -0.357 RESID 13 (P): HA 4.489 4.489 4.967 -0.478 RESID 13 (P): CA 61.325 61.325 61.718 -0.393 RESID 13 (P): CB 31.829 31.829 31.413 0.416 RESID 14 (P): HA 4.486 4.486 4.258 0.228 RESID 14 (P): C 175.966 175.966 176.335 -0.369 RESID 14 (P): CA 62.995 62.995 62.994 0.001 RESID 14 (P): CB 32.629 32.629 32.605 0.024 RESID 15 (D): N 117.405 117.405 121.423 -4.018 RESID 15 (D): HA 4.558 4.558 4.394 0.164 RESID 15 (D): C 173.011 173.011 175.069 -2.058 RESID 15 (D): CA 54.230 54.230 53.904 0.326 RESID 15 (D): CB 41.322 41.322 41.224 0.098 RESID 15 (D): H 8.470 8.470 8.556 -0.086 RESID 16 (P): HA 5.352 5.352 4.723 0.629 RESID 16 (P): C 177.534 177.534 176.463 1.071 RESID 16 (P): CA 63.604 63.604 63.110 0.494 RESID 16 (P): CB 31.484 31.484 32.937 -1.452 RESID 17 (T): N 117.955 117.955 118.122 -0.167 RESID 17 (T): HA 4.563 4.563 4.564 -0.001 RESID 17 (T): C 172.578 172.578 174.218 -1.640 RESID 17 (T): CA 61.093 61.093 61.728 -0.635 RESID 17 (T): CB 72.478 72.478 70.830 1.648 RESID 17 (T): H 9.415 9.415 8.599 0.816 RESID 18 (V): N 124.494 124.494 128.180 -3.686 RESID 18 (V): HA 4.372 4.372 4.055 0.317 RESID 18 (V): C 175.392 175.392 175.710 -0.318 RESID 18 (V): CA 62.850 62.850 63.277 -0.427 RESID 18 (V): CB 32.074 32.074 32.246 -0.172 RESID 18 (V): H 8.645 8.645 8.767 -0.122 RESID 19 (D): N 129.904 129.904 128.020 1.884 RESID 19 (D): HA 4.723 4.723 4.584 0.139 RESID 19 (D): C 175.427 175.427 175.530 -0.103 RESID 19 (D): CA 54.903 54.903 55.705 -0.802 RESID 19 (D): CB 44.271 44.271 41.989 2.282 RESID 19 (D): H 8.805 8.805 8.510 0.295 RESID 20 (Q): N 115.835 115.835 118.413 -2.578 RESID 20 (Q): HA 4.450 4.450 4.591 -0.141 RESID 20 (Q): C 173.593 173.593 174.031 -0.438 RESID 20 (Q): CA 55.945 55.945 54.803 1.142 RESID 20 (Q): CB 31.989 31.989 32.867 -0.878 RESID 20 (Q): H 7.431 7.431 7.612 -0.181 RESID 21 (V): N 122.956 122.956 122.741 0.215 RESID 21 (V): HA 4.719 4.719 4.257 0.462 RESID 21 (V): C 173.753 173.753 174.579 -0.826 RESID 21 (V): CA 61.319 61.319 61.323 -0.004 RESID 21 (V): CB 35.003 35.003 32.403 2.600 RESID 21 (V): H 8.317 8.317 8.459 -0.142 RESID 22 (D): N 129.722 129.722 127.612 2.110 RESID 22 (D): HA 4.754 4.754 5.187 -0.433 RESID 22 (D): C 176.114 176.114 176.565 -0.451 RESID 22 (D): CA 53.639 53.639 52.212 1.427 RESID 22 (D): CB 41.377 41.377 44.032 -2.655 RESID 22 (D): H 8.778 8.778 8.562 0.216 RESID 23 (D): N 115.970 115.970 117.977 -2.007 RESID 23 (D): HA 4.634 4.634 4.425 0.209 RESID 23 (D): C 175.820 175.820 176.302 -0.482 RESID 23 (D): CA 56.327 56.327 56.884 -0.557 RESID 23 (D): CB 40.906 40.906 40.893 0.013 RESID 23 (D): H 8.049 8.049 8.692 -0.643 RESID 24 (T): N 97.756 97.756 108.222 -10.466 RESID 24 (T): HA 4.566 4.566 4.551 0.015 RESID 24 (T): C 174.274 174.274 173.007 1.267 RESID 24 (T): CA 59.595 59.595 60.875 -1.280 RESID 24 (T): CB 71.670 71.670 68.433 3.237 RESID 24 (T): H 7.392 7.392 8.125 -0.733 RESID 25 (S): N 116.249 116.249 114.882 1.367 RESID 25 (S): HA 5.440 5.440 5.166 0.274 RESID 25 (S): C 171.891 171.891 172.181 -0.290 RESID 25 (S): CA 57.670 57.670 57.869 -0.199 RESID 25 (S): CB 67.439 67.439 65.708 1.731 RESID 25 (S): H 7.693 7.693 7.244 0.449 RESID 26 (I): N 118.594 118.594 122.044 -3.450 RESID 26 (I): HA 4.414 4.414 4.835 -0.421 RESID 26 (I): C 174.020 174.020 173.877 0.143 RESID 26 (I): CA 61.134 61.134 60.508 0.626 RESID 26 (I): CB 45.088 45.088 42.962 2.126 RESID 26 (I): H 8.141 8.141 8.614 -0.473 RESID 27 (V): N 126.778 126.778 124.071 2.707 RESID 27 (V): HA 4.973 4.973 5.244 -0.271 RESID 27 (V): C 175.692 175.692 175.000 0.692 RESID 27 (V): CA 61.449 61.449 60.126 1.323 RESID 27 (V): CB 33.813 33.813 34.090 -0.277 RESID 27 (V): H 8.642 8.642 8.814 -0.172 RESID 28 (V): N 127.624 127.624 123.302 4.322 RESID 28 (V): HA 4.860 4.860 4.863 -0.003 RESID 28 (V): C 173.467 173.467 173.819 -0.352 RESID 28 (V): CA 60.454 60.454 59.481 0.973 RESID 28 (V): CB 34.952 34.952 36.071 -1.119 RESID 28 (V): H 8.656 8.656 8.929 -0.273 RESID 29 (R): N 123.905 123.905 124.814 -0.909 RESID 29 (R): HA 4.717 4.717 4.971 -0.254 RESID 29 (R): C 174.147 174.147 175.109 -0.962 RESID 29 (R): CA 54.866 54.866 54.570 0.296 RESID 29 (R): CB 34.191 34.191 32.760 1.431 RESID 29 (R): H 9.075 9.075 8.448 0.627 RESID 30 (W): N 116.284 116.284 124.015 -7.731 RESID 30 (W): HA 4.846 4.846 5.093 -0.247 RESID 30 (W): C 174.778 174.778 175.454 -0.676 RESID 30 (W): CA 57.535 57.535 54.658 2.877 RESID 30 (W): CB 30.298 30.298 31.025 -0.727 RESID 30 (W): H 7.512 7.512 7.993 -0.481 RESID 31 (S): HA 4.747 4.747 4.694 0.053 RESID 31 (S): C 172.773 172.773 174.326 -1.553 RESID 31 (S): CA 57.875 57.875 57.719 0.156 RESID 31 (S): CB 64.093 64.093 62.920 1.173 RESID 32 (R): N 122.062 122.062 125.910 -3.848 RESID 32 (R): HA 4.879 4.879 4.765 0.114 RESID 32 (R): C 175.788 175.788 175.153 0.635 RESID 32 (R): CA 55.285 55.285 55.854 -0.569 RESID 32 (R): CB 31.420 31.420 29.456 1.964 RESID 32 (R): H 8.337 8.337 8.104 0.233 RESID 33 (P): HA 4.476 4.476 4.586 -0.110 RESID 33 (P): C 175.739 175.739 176.921 -1.182 RESID 33 (P): CA 62.966 62.966 61.830 1.136 RESID 33 (P): CB 32.975 32.975 32.986 -0.011 RESID 34 (Q): N 122.510 122.510 119.156 3.354 RESID 34 (Q): HA 4.154 4.154 4.332 -0.178 RESID 34 (Q): C 177.396 177.396 175.722 1.674 RESID 34 (Q): CA 57.503 57.503 56.535 0.968 RESID 34 (Q): CB 29.646 29.646 28.673 0.973 RESID 34 (Q): H 10.310 10.310 8.565 1.745 RESID 35 (A): N 123.797 123.797 124.200 -0.403 RESID 35 (A): HA 4.478 4.478 4.305 0.173 RESID 35 (A): C 174.959 174.959 175.453 -0.494 RESID 35 (A): CA 50.867 50.867 50.705 0.163 RESID 35 (A): CB 19.170 19.170 18.568 0.602 RESID 35 (A): H 8.725 8.725 7.689 1.036 RESID 36 (P): HA 4.583 4.583 4.481 0.102 RESID 36 (P): C 175.555 175.555 175.671 -0.116 RESID 36 (P): CA 63.002 63.002 63.205 -0.203 RESID 36 (P): CB 29.975 29.975 31.135 -1.160 RESID 37 (I): N 114.656 114.656 118.429 -3.773 RESID 37 (I): HA 4.400 4.400 4.654 -0.254 RESID 37 (I): C 176.204 176.204 175.523 0.681 RESID 37 (I): CA 61.111 61.111 59.025 2.086 RESID 37 (I): CB 41.642 41.642 40.515 1.127 RESID 37 (I): H 7.946 7.946 7.802 0.144 RESID 38 (T): N 109.332 109.332 115.304 -5.972 RESID 38 (T): HA 4.576 4.576 4.883 -0.307 RESID 38 (T): C 175.325 175.325 175.448 -0.123 RESID 38 (T): CA 61.858 61.858 61.856 0.002 RESID 38 (T): CB 69.971 69.971 70.253 -0.282 RESID 38 (T): H 9.767 9.767 8.954 0.813 RESID 39 (G): N 109.326 109.326 109.775 -0.449 RESID 39 (G): C 169.390 169.390 171.848 -2.458 RESID 39 (G): CA 45.640 45.640 46.043 -0.403 RESID 39 (G): H 7.641 7.641 7.917 -0.276 RESID 40 (Y): N 113.638 113.638 118.460 -4.822 RESID 40 (Y): HA 5.352 5.352 5.704 -0.352 RESID 40 (Y): C 174.719 174.719 174.986 -0.267 RESID 40 (Y): CA 56.989 56.989 56.533 0.456 RESID 40 (Y): CB 43.319 43.319 42.876 0.444 RESID 40 (Y): H 8.470 8.470 8.747 -0.277 RESID 41 (R): N 125.140 125.140 121.894 3.246 RESID 41 (R): HA 5.282 5.282 5.376 -0.094 RESID 41 (R): C 173.714 173.714 175.052 -1.338 RESID 41 (R): CA 55.769 55.769 53.673 2.096 RESID 41 (R): CB 34.701 34.701 32.669 2.032 RESID 41 (R): H 9.148 9.148 8.943 0.205 RESID 42 (I): N 126.999 126.999 121.935 5.064 RESID 42 (I): HA 5.342 5.342 5.026 0.316 RESID 42 (I): C 174.706 174.706 174.982 -0.276 RESID 42 (I): CA 58.783 58.783 60.870 -2.087 RESID 42 (I): CB 40.394 40.394 40.699 -0.305 RESID 42 (I): H 9.237 9.237 8.847 0.390 RESID 43 (V): N 126.775 126.775 128.669 -1.894 RESID 43 (V): HA 5.348 5.348 4.962 0.386 RESID 43 (V): C 175.795 175.795 175.714 0.081 RESID 43 (V): CA 60.604 60.604 60.578 0.026 RESID 43 (V): CB 35.179 35.179 32.567 2.612 RESID 43 (V): H 9.369 9.369 9.053 0.316 RESID 44 (Y): N 122.788 122.788 126.127 -3.339 RESID 44 (Y): HA 6.244 6.244 5.904 0.340 RESID 44 (Y): C 174.353 174.353 174.918 -0.565 RESID 44 (Y): CA 55.410 55.410 54.506 0.904 RESID 44 (Y): CB 43.350 43.350 40.163 3.188 RESID 44 (Y): H 9.253 9.253 8.854 0.399 RESID 45 (S): N 114.339 114.339 116.636 -2.297 RESID 45 (S): HA 5.208 5.208 4.978 0.230 RESID 45 (S): C 171.693 171.693 172.097 -0.404 RESID 45 (S): CA 55.870 55.870 55.016 0.854 RESID 45 (S): CB 65.646 65.646 64.976 0.670 RESID 45 (S): H 8.797 8.797 9.154 -0.357 RESID 46 (P): HA 4.386 4.386 4.825 -0.439 RESID 46 (P): C 177.666 177.666 177.380 0.286 RESID 46 (P): CA 62.692 62.692 62.158 0.534 RESID 46 (P): CB 32.017 32.017 31.524 0.492 RESID 47 (S): N 118.732 118.732 120.882 -2.150 RESID 47 (S): HA 4.069 4.069 4.254 -0.185 RESID 47 (S): C 175.055 175.055 175.131 -0.076 RESID 47 (S): CA 60.992 60.992 60.290 0.702 RESID 47 (S): CB 63.541 63.541 63.292 0.249 RESID 47 (S): H 8.648 8.648 8.385 0.263 RESID 48 (V): N 117.213 117.213 115.035 2.178 RESID 48 (V): HA 4.082 4.082 4.182 -0.100 RESID 48 (V): C 175.456 175.456 175.002 0.454 RESID 48 (V): CA 62.987 62.987 62.022 0.965 RESID 48 (V): CB 32.869 32.869 33.437 -0.568 RESID 48 (V): H 7.640 7.640 7.568 0.072 RESID 49 (E): N 119.528 119.528 119.852 -0.324 RESID 49 (E): HA 4.148 4.148 4.300 -0.152 RESID 49 (E): C 176.081 176.081 174.605 1.476 RESID 49 (E): CA 57.174 57.174 56.790 0.384 RESID 49 (E): CB 30.168 30.168 30.611 -0.443 RESID 49 (E): H 8.150 8.150 7.714 0.436 RESID 50 (G): N 108.013 108.013 110.447 -2.434 RESID 50 (G): C 173.617 173.617 173.029 0.588 RESID 50 (G): CA 45.410 45.410 44.652 0.758 RESID 50 (G): H 8.144 8.144 8.144 0.000 RESID 51 (S): N 115.893 115.893 117.618 -1.725 RESID 51 (S): HA 4.604 4.604 4.661 -0.057 RESID 51 (S): CA 58.145 58.145 57.782 0.363 RESID 51 (S): CB 64.429 64.429 63.681 0.748 RESID 51 (S): H 8.248 8.248 8.630 -0.382 RESID 52 (S): HA 4.795 4.795 5.344 -0.549 RESID 52 (S): C 173.840 173.840 173.563 0.277 RESID 52 (S): CA 58.319 58.319 57.875 0.444 RESID 52 (S): CB 65.231 65.231 65.345 -0.114 RESID 53 (T): N 121.052 121.052 119.727 1.325 RESID 53 (T): HA 4.294 4.294 4.439 -0.145 RESID 53 (T): C 171.241 171.241 171.674 -0.433 RESID 53 (T): CA 62.799 62.799 61.217 1.582 RESID 53 (T): CB 70.995 70.995 72.207 -1.212 RESID 53 (T): H 8.344 8.344 8.414 -0.070 RESID 54 (E): N 125.190 125.190 125.268 -0.078 RESID 54 (E): HA 5.614 5.614 5.590 0.024 RESID 54 (E): C 175.175 175.175 175.479 -0.304 RESID 54 (E): CA 54.512 54.512 54.154 0.358 RESID 54 (E): CB 33.671 33.671 31.501 2.170 RESID 54 (E): H 8.458 8.458 8.513 -0.055 RESID 55 (L): N 125.745 125.745 126.463 -0.718 RESID 55 (L): HA 4.855 4.855 4.744 0.111 RESID 55 (L): C 175.121 175.121 174.843 0.278 RESID 55 (L): CA 54.006 54.006 54.007 -0.001 RESID 55 (L): CB 45.736 45.736 44.956 0.780 RESID 55 (L): H 9.755 9.755 8.766 0.989 RESID 56 (N): N 120.517 120.517 120.807 -0.290 RESID 56 (N): HA 5.564 5.564 5.704 -0.140 RESID 56 (N): C 174.180 174.180 174.119 0.061 RESID 56 (N): CA 53.275 53.275 52.271 1.004 RESID 56 (N): CB 41.451 41.451 39.870 1.581 RESID 56 (N): H 8.727 8.727 8.528 0.199 RESID 57 (L): N 123.534 123.534 126.379 -2.845 RESID 57 (L): HA 5.135 5.135 5.043 0.092 RESID 57 (L): C 174.960 174.960 175.099 -0.139 RESID 57 (L): CA 52.125 52.125 51.571 0.554 RESID 57 (L): CB 44.808 44.808 44.070 0.738 RESID 57 (L): H 9.075 9.075 8.689 0.386 RESID 58 (P): HA 5.055 5.055 4.567 0.488 RESID 58 (P): C 176.897 176.897 178.419 -1.522 RESID 58 (P): CA 62.590 62.590 62.599 -0.009 RESID 58 (P): CB 33.867 33.867 32.146 1.721 RESID 59 (E): N 117.522 117.522 121.050 -3.528 RESID 59 (E): HA 3.981 3.981 4.136 -0.155 RESID 59 (E): C 175.246 175.246 176.911 -1.665 RESID 59 (E): CA 58.905 58.905 59.989 -1.084 RESID 59 (E): CB 28.924 28.924 28.977 -0.053 RESID 59 (E): H 8.905 8.905 8.929 -0.024 RESID 60 (T): N 106.153 106.153 112.236 -6.083 RESID 60 (T): HA 4.155 4.155 4.434 -0.279 RESID 60 (T): C 175.087 175.087 173.372 1.715 RESID 60 (T): CA 61.646 61.646 60.185 1.461 RESID 60 (T): CB 69.638 69.638 68.216 1.422 RESID 60 (T): H 7.056 7.056 7.818 -0.762 RESID 61 (A): N 125.590 125.590 123.948 1.642 RESID 61 (A): HA 4.350 4.350 4.196 0.154 RESID 61 (A): C 176.988 176.988 175.665 1.323 RESID 61 (A): CA 53.470 53.470 52.427 1.043 RESID 61 (A): CB 21.224 21.224 19.901 1.323 RESID 61 (A): H 7.808 7.808 8.425 -0.617 RESID 62 (N): HA 3.663 3.663 3.599 0.064 RESID 62 (N): C 171.666 171.666 172.565 -0.899 RESID 62 (N): CA 52.178 52.178 52.072 0.106 RESID 62 (N): CB 39.676 39.676 39.752 -0.076 RESID 63 (S): N 109.802 109.802 113.473 -3.671 RESID 63 (S): HA 4.341 4.341 4.425 -0.084 RESID 63 (S): C 172.378 172.378 172.436 -0.058 RESID 63 (S): CA 56.541 56.541 57.333 -0.792 RESID 63 (S): CB 65.498 65.498 65.015 0.483 RESID 63 (S): H 6.764 6.764 6.685 0.079 RESID 64 (V): N 117.873 117.873 121.713 -3.840 RESID 64 (V): HA 4.440 4.440 4.495 -0.055 RESID 64 (V): C 171.395 171.395 174.417 -3.022 RESID 64 (V): CA 60.744 60.744 59.872 0.872 RESID 64 (V): CB 35.091 35.091 35.712 -0.621 RESID 64 (V): H 8.793 8.793 8.777 0.016 RESID 65 (T): N 123.328 123.328 124.978 -1.650 RESID 65 (T): HA 4.703 4.703 4.555 0.148 RESID 65 (T): C 173.608 173.608 173.910 -0.302 RESID 65 (T): CA 62.094 62.094 62.104 -0.010 RESID 65 (T): CB 69.754 69.754 68.755 0.999 RESID 65 (T): H 8.377 8.377 8.445 -0.068 RESID 66 (L): N 130.029 130.029 127.900 2.129 RESID 66 (L): HA 4.351 4.351 4.235 0.116 RESID 66 (L): C 174.738 174.738 176.041 -1.303 RESID 66 (L): CA 53.558 53.558 54.417 -0.859 RESID 66 (L): CB 41.206 41.206 42.221 -1.015 RESID 66 (L): H 9.232 9.232 8.564 0.668 RESID 67 (S): N 117.107 117.107 114.597 2.510 RESID 67 (S): HA 4.936 4.936 4.991 -0.055 RESID 67 (S): C 172.509 172.509 173.772 -1.263 RESID 67 (S): CA 57.340 57.340 56.720 0.620 RESID 67 (S): CB 66.115 66.115 65.822 0.293 RESID 67 (S): H 8.174 8.174 8.215 -0.041 RESID 68 (D): N 116.924 116.924 118.654 -1.730 RESID 68 (D): HA 4.354 4.354 4.290 0.064 RESID 68 (D): C 175.654 175.654 175.268 0.386 RESID 68 (D): CA 55.602 55.602 55.720 -0.118 RESID 68 (D): CB 39.714 39.714 39.882 -0.168 RESID 68 (D): H 9.003 9.003 8.292 0.711 RESID 69 (L): N 116.713 116.713 116.555 0.158 RESID 69 (L): HA 4.336 4.336 4.188 0.148 RESID 69 (L): C 175.793 175.793 176.881 -1.088 RESID 69 (L): CA 53.547 53.547 55.097 -1.550 RESID 69 (L): CB 41.034 41.034 42.539 -1.505 RESID 69 (L): H 8.605 8.605 6.949 1.656 RESID 70 (Q): N 118.301 118.301 118.906 -0.605 RESID 70 (Q): HA 4.766 4.766 4.848 -0.082 RESID 70 (Q): C 174.178 174.178 173.583 0.595 RESID 70 (Q): CA 52.948 52.948 51.879 1.069 RESID 70 (Q): CB 30.626 30.626 31.100 -0.474 RESID 70 (Q): H 8.288 8.288 8.261 0.027 RESID 71 (P): HA 5.252 5.252 4.156 1.096 RESID 71 (P): C 177.837 177.837 177.541 0.296 RESID 71 (P): CA 63.098 63.098 63.389 -0.291 RESID 71 (P): CB 33.393 33.393 31.695 1.698 RESID 72 (G): N 111.077 111.077 111.609 -0.532 RESID 72 (G): C 174.621 174.621 173.367 1.254 RESID 72 (G): CA 47.226 47.226 45.157 2.069 RESID 72 (G): H 7.348 7.348 8.571 -1.223 RESID 73 (V): N 120.434 120.434 118.687 1.747 RESID 73 (V): HA 4.112 4.112 4.248 -0.136 RESID 73 (V): C 173.963 173.963 174.053 -0.090 RESID 73 (V): CA 61.694 61.694 60.938 0.756 RESID 73 (V): CB 35.423 35.423 35.867 -0.444 RESID 73 (V): H 7.670 7.670 8.185 -0.515 RESID 74 (Q): N 123.606 123.606 125.879 -2.273 RESID 74 (Q): HA 4.207 4.207 4.533 -0.326 RESID 74 (Q): C 174.283 174.283 174.440 -0.157 RESID 74 (Q): CA 56.505 56.505 55.093 1.412 RESID 74 (Q): CB 30.475 30.475 28.890 1.585 RESID 74 (Q): H 8.263 8.263 8.693 -0.430 RESID 75 (Y): N 127.153 127.153 128.337 -1.184 RESID 75 (Y): HA 4.740 4.740 4.658 0.082 RESID 75 (Y): C 174.412 174.412 174.649 -0.237 RESID 75 (Y): CA 59.183 59.183 57.664 1.519 RESID 75 (Y): CB 40.881 40.881 40.278 0.603 RESID 75 (Y): H 8.916 8.916 8.962 -0.046 RESID 76 (N): N 120.363 120.363 124.012 -3.649 RESID 76 (N): HA 5.193 5.193 5.058 0.135 RESID 76 (N): C 174.903 174.903 174.466 0.437 RESID 76 (N): CA 52.839 52.839 53.452 -0.613 RESID 76 (N): CB 40.339 40.339 39.083 1.256 RESID 76 (N): H 9.014 9.014 8.899 0.115 RESID 77 (I): N 127.376 127.376 127.468 -0.092 RESID 77 (I): HA 4.648 4.648 4.393 0.255 RESID 77 (I): C 173.510 173.510 175.167 -1.657 RESID 77 (I): CA 61.356 61.356 61.269 0.087 RESID 77 (I): CB 40.911 40.911 38.136 2.775 RESID 77 (I): H 9.466 9.466 8.960 0.506 RESID 78 (T): N 124.282 124.282 126.641 -2.359 RESID 78 (T): HA 5.117 5.117 5.428 -0.311 RESID 78 (T): C 173.140 173.140 173.714 -0.574 RESID 78 (T): CA 61.961 61.961 61.258 0.703 RESID 78 (T): CB 70.244 70.244 69.656 0.588 RESID 78 (T): H 9.535 9.535 8.777 0.758 RESID 79 (I): N 125.033 125.033 125.877 -0.844 RESID 79 (I): HA 4.591 4.591 4.121 0.470 RESID 79 (I): C 173.827 173.827 174.757 -0.930 RESID 79 (I): CA 60.748 60.748 58.490 2.258 RESID 79 (I): CB 41.270 41.270 38.413 2.857 RESID 79 (I): H 8.974 8.974 8.271 0.703 RESID 80 (Y): N 122.647 122.647 124.223 -1.576 RESID 80 (Y): HA 4.519 4.519 4.569 -0.050 RESID 80 (Y): C 177.072 177.072 173.971 3.101 RESID 80 (Y): CA 56.401 56.401 55.961 0.441 RESID 80 (Y): CB 40.900 40.900 40.267 0.633 RESID 80 (Y): H 9.137 9.137 8.844 0.293 RESID 81 (A): N 124.412 124.412 127.068 -2.656 RESID 81 (A): HA 4.753 4.753 3.495 1.258 RESID 81 (A): C 175.811 175.811 175.599 0.212 RESID 81 (A): CA 51.657 51.657 50.800 0.857 RESID 81 (A): CB 21.316 21.316 19.284 2.032 RESID 81 (A): H 8.764 8.764 8.449 0.315 RESID 82 (V): N 120.278 120.278 125.624 -5.346 RESID 82 (V): HA 4.613 4.613 4.418 0.195 RESID 82 (V): C 174.662 174.662 174.182 0.480 RESID 82 (V): CA 61.179 61.179 59.997 1.182 RESID 82 (V): CB 34.671 34.671 34.746 -0.075 RESID 82 (V): H 8.276 8.276 8.498 -0.222 RESID 83 (E): N 127.125 127.125 127.280 -0.155 RESID 83 (E): HA 4.537 4.537 4.820 -0.283 RESID 83 (E): C 175.133 175.133 177.822 -2.689 RESID 83 (E): CA 56.000 56.000 54.548 1.452 RESID 83 (E): CB 31.716 31.716 31.104 0.612 RESID 83 (E): H 8.849 8.849 8.619 0.230 RESID 84 (E): N 125.009 125.009 122.117 2.892 RESID 84 (E): HA 3.682 3.682 3.975 -0.293 RESID 84 (E): C 174.988 174.988 177.012 -2.024 RESID 84 (E): CA 59.362 59.362 60.058 -0.696 RESID 84 (E): CB 27.722 27.722 29.542 -1.820 RESID 84 (E): H 8.952 8.952 9.082 -0.130 RESID 85 (N): N 119.010 119.010 114.289 4.721 RESID 85 (N): HA 4.706 4.706 4.907 -0.201 RESID 85 (N): C 174.499 174.499 174.153 0.346 RESID 85 (N): CA 53.953 53.953 53.211 0.742 RESID 85 (N): CB 39.030 39.030 39.473 -0.443 RESID 85 (N): H 8.412 8.412 8.487 -0.075 RESID 86 (Q): N 119.080 119.080 118.715 0.365 RESID 86 (Q): HA 4.604 4.604 4.591 0.013 RESID 86 (Q): C 174.270 174.270 173.695 0.575 RESID 86 (Q): CA 55.292 55.292 54.816 0.476 RESID 86 (Q): CB 32.011 32.011 33.117 -1.106 RESID 86 (Q): H 8.086 8.086 7.374 0.712 RESID 87 (E): N 120.589 120.589 119.905 0.684 RESID 87 (E): HA 5.214 5.214 4.907 0.307 RESID 87 (E): C 176.092 176.092 175.649 0.443 RESID 87 (E): CA 54.722 54.722 54.990 -0.268 RESID 87 (E): CB 33.715 33.715 32.538 1.177 RESID 87 (E): H 8.498 8.498 8.493 0.005 RESID 88 (S): N 116.013 116.013 121.985 -5.972 RESID 88 (S): HA 4.547 4.547 4.422 0.125 RESID 88 (S): C 175.202 175.202 174.994 0.208 RESID 88 (S): CA 58.211 58.211 58.756 -0.545 RESID 88 (S): CB 66.959 66.959 64.366 2.593 RESID 88 (S): H 8.954 8.954 8.964 -0.010 RESID 89 (T): N 114.798 114.798 111.214 3.584 RESID 89 (T): HA 4.520 4.520 4.420 0.100 RESID 89 (T): C 173.754 173.754 173.438 0.316 RESID 89 (T): CA 61.673 61.673 61.090 0.584 RESID 89 (T): CB 69.286 69.286 68.608 0.678 RESID 89 (T): H 8.559 8.559 8.266 0.293 RESID 90 (P): HA 4.155 4.155 4.598 -0.443 RESID 90 (P): C 177.970 177.970 176.290 1.680 RESID 90 (P): CA 62.725 62.725 61.621 1.104 RESID 90 (P): CB 32.403 32.403 32.892 -0.489 RESID 91 (V): N 120.679 120.679 123.765 -3.086 RESID 91 (V): HA 4.277 4.277 4.014 0.263 RESID 91 (V): C 173.958 173.958 174.880 -0.922 RESID 91 (V): CA 61.598 61.598 62.476 -0.878 RESID 91 (V): CB 33.947 33.947 32.782 1.165 RESID 91 (V): H 8.189 8.189 8.474 -0.285 RESID 92 (V): N 125.593 125.593 127.483 -1.890 RESID 92 (V): HA 5.007 5.007 4.643 0.364 RESID 92 (V): C 176.045 176.045 175.251 0.794 RESID 92 (V): CA 61.361 61.361 60.702 0.659 RESID 92 (V): CB 34.134 34.134 31.844 2.290 RESID 92 (V): H 8.300 8.300 8.443 -0.143 RESID 93 (I): N 127.733 127.733 124.184 3.549 RESID 93 (I): HA 4.416 4.416 4.700 -0.284 RESID 93 (I): C 174.071 174.071 174.491 -0.420 RESID 93 (I): CA 59.838 59.838 59.924 -0.086 RESID 93 (I): CB 42.232 42.232 39.520 2.712 RESID 93 (I): H 9.471 9.471 9.003 0.468 RESID 94 (Q): N 123.610 123.610 127.142 -3.532 RESID 94 (Q): HA 5.541 5.541 5.091 0.450 RESID 94 (Q): C 175.328 175.328 175.298 0.030 RESID 94 (Q): CA 54.582 54.582 54.597 -0.015 RESID 94 (Q): CB 32.029 32.029 30.098 1.931 RESID 94 (Q): H 8.522 8.522 8.661 -0.139 RESID 95 (Q): N 123.044 123.044 124.080 -1.036 RESID 95 (Q): HA 4.510 4.510 4.642 -0.132 RESID 95 (Q): C 173.530 173.530 174.245 -0.715 RESID 95 (Q): CA 54.922 54.922 54.501 0.421 RESID 95 (Q): CB 32.523 32.523 32.675 -0.152 RESID 95 (Q): H 8.893 8.893 9.003 -0.110 RESID 96 (E): N 128.881 128.881 127.026 1.855 RESID 96 (E): HA 5.743 5.743 4.839 0.904 RESID 96 (E): C 178.926 178.926 176.711 2.215 RESID 96 (E): CA 54.819 54.819 55.237 -0.418 RESID 96 (E): CB 31.525 31.525 30.654 0.871 RESID 96 (E): H 8.913 8.913 8.781 0.132 RESID 97 (T): N 116.022 116.022 120.337 -4.315 RESID 97 (T): HA 4.344 4.344 4.290 0.054 RESID 97 (T): C 176.660 176.660 175.966 0.694 RESID 97 (T): CA 61.453 61.453 63.446 -1.993 RESID 97 (T): CB 69.742 69.742 69.295 0.447 RESID 97 (T): H 8.740 8.740 8.907 -0.167 RESID 98 (T): N 110.068 110.068 120.945 -10.877 RESID 98 (T): HA 4.270 4.270 4.101 0.169 RESID 98 (T): C 173.859 173.859 175.407 -1.548 RESID 98 (T): CA 62.659 62.659 63.839 -1.180 RESID 98 (T): CB 69.654 69.654 69.030 0.624 RESID 98 (T): H 7.287 7.287 8.615 -1.328 RESID 99 (G): N 103.540 103.540 108.214 -4.674 RESID 99 (G): C 174.225 174.225 172.506 1.719 RESID 99 (G): CA 44.955 44.955 44.178 0.777 RESID 99 (G): H 8.033 8.033 7.211 0.822 RESID 100 (T): N 114.887 114.887 116.824 -1.937 RESID 100 (T): HA 4.623 4.623 4.613 0.010 RESID 100 (T): C 172.336 172.336 173.277 -0.941 RESID 100 (T): CA 59.775 59.775 60.968 -1.193 RESID 100 (T): CB 70.644 70.644 68.989 1.655 RESID 100 (T): H 8.055 8.055 8.177 -0.122 RESID 101 (P): HA 4.499 4.499 4.391 0.108 RESID 101 (P): C 177.344 177.344 176.274 1.070 RESID 101 (P): CA 63.108 63.108 63.442 -0.334 RESID 101 (P): CB 32.286 32.286 31.442 0.844 RESID 102 (R): N 122.476 122.476 124.501 -2.025 RESID 102 (R): HA 4.314 4.314 4.228 0.086 RESID 102 (R): C 176.790 176.790 176.101 0.689 RESID 102 (R): CA 56.404 56.404 56.709 -0.305 RESID 102 (R): CB 31.265 31.265 30.937 0.328 RESID 102 (R): H 8.771 8.771 8.323 0.448 RESID 103 (S): HA 4.523 4.523 4.489 0.034 RESID 103 (S): CA 58.311 58.311 57.465 0.846 RESID 103 (S): CB 64.168 64.168 64.028 0.141 RESID 104 (D): N 122.461 122.461 123.252 -0.791 RESID 104 (D): HA 4.648 4.648 4.732 -0.084 RESID 104 (D): CA 54.566 54.566 53.990 0.576 RESID 104 (D): CB 41.383 41.383 41.308 0.075 RESID 104 (D): H 8.418 8.418 8.510 -0.092 RESID 105 (G): N 109.250 109.250 109.556 -0.306 RESID 105 (G): C 173.987 173.987 173.902 0.085 RESID 105 (G): CA 45.773 45.773 46.020 -0.247 RESID 105 (G): H 8.390 8.390 7.806 0.584 N HA C CA CB H RESID 7 (T): ----- 0.006 ----- -0.984 1.900 ----- RESID 8 (T): -1.460 -0.126 -0.535 0.223 0.600 0.232 RESID 9 (A): 1.033 -0.252 -0.825 0.551 0.037 0.194 RESID 10 (P): ----- -0.226 -0.336 0.634 -0.842 ----- RESID 11 (D): -2.482 -0.372 -1.010 0.092 -3.659 0.765 RESID 12 (A): -3.297 -0.128 0.632 0.380 -1.212 -0.357 RESID 13 (P): ----- -0.478 ----- -0.393 0.416 ----- RESID 14 (P): ----- 0.228 -0.369 0.001 0.024 ----- RESID 15 (D): -4.018 0.164 -2.058 0.326 0.098 -0.086 RESID 16 (P): ----- 0.629 1.071 0.494 -1.452 ----- RESID 17 (T): -0.167 -0.001 -1.640 -0.635 1.648 0.816 RESID 18 (V): -3.686 0.317 -0.318 -0.427 -0.172 -0.122 RESID 19 (D): 1.884 0.139 -0.103 -0.802 2.282 0.295 RESID 20 (Q): -2.578 -0.141 -0.438 1.142 -0.878 -0.181 RESID 21 (V): 0.215 0.462 -0.826 -0.004 2.600 -0.142 RESID 22 (D): 2.110 -0.433 -0.451 1.427 -2.655 0.216 RESID 23 (D): -2.007 0.209 -0.482 -0.557 0.013 -0.643 RESID 24 (T): -10.466 0.015 1.267 -1.280 3.237 -0.733 RESID 25 (S): 1.367 0.274 -0.290 -0.199 1.731 0.449 RESID 26 (I): -3.450 -0.421 0.143 0.626 2.126 -0.473 RESID 27 (V): 2.707 -0.271 0.692 1.323 -0.277 -0.172 RESID 28 (V): 4.322 -0.003 -0.352 0.973 -1.119 -0.273 RESID 29 (R): -0.909 -0.254 -0.962 0.296 1.431 0.627 RESID 30 (W): -7.731 -0.247 -0.676 2.877 -0.727 -0.481 RESID 31 (S): ----- 0.053 -1.553 0.156 1.173 ----- RESID 32 (R): -3.848 0.114 0.635 -0.569 1.964 0.233 RESID 33 (P): ----- -0.110 -1.182 1.136 -0.011 ----- RESID 34 (Q): 3.354 -0.178 1.674 0.968 0.973 1.745 RESID 35 (A): -0.403 0.173 -0.494 0.163 0.602 1.036 RESID 36 (P): ----- 0.102 -0.116 -0.203 -1.160 ----- RESID 37 (I): -3.773 -0.254 0.681 2.086 1.127 0.144 RESID 38 (T): -5.972 -0.307 -0.123 0.002 -0.282 0.813 RESID 39 (G): -0.449 ----- -2.458 -0.403 ----- -0.276 RESID 40 (Y): -4.822 -0.352 -0.267 0.456 0.444 -0.277 RESID 41 (R): 3.246 -0.094 -1.338 2.096 2.032 0.205 RESID 42 (I): 5.064 0.316 -0.276 -2.087 -0.305 0.390 RESID 43 (V): -1.894 0.386 0.081 0.026 2.612 0.316 RESID 44 (Y): -3.339 0.340 -0.565 0.904 3.188 0.399 RESID 45 (S): -2.297 0.230 -0.404 0.854 0.670 -0.357 RESID 46 (P): ----- -0.439 0.286 0.534 0.492 ----- RESID 47 (S): -2.150 -0.185 -0.076 0.702 0.249 0.263 RESID 48 (V): 2.178 -0.100 0.454 0.965 -0.568 0.072 RESID 49 (E): -0.324 -0.152 1.476 0.384 -0.443 0.436 RESID 50 (G): -2.434 ----- 0.588 0.758 ----- 0.000 RESID 51 (S): -1.725 -0.057 ----- 0.363 0.748 -0.382 RESID 52 (S): ----- -0.549 0.277 0.444 -0.114 ----- RESID 53 (T): 1.325 -0.145 -0.433 1.582 -1.212 -0.070 RESID 54 (E): -0.078 0.024 -0.304 0.358 2.170 -0.055 RESID 55 (L): -0.718 0.111 0.278 -0.001 0.780 0.989 RESID 56 (N): -0.290 -0.140 0.061 1.004 1.581 0.199 RESID 57 (L): -2.845 0.092 -0.139 0.554 0.738 0.386 RESID 58 (P): ----- 0.488 -1.522 -0.009 1.721 ----- RESID 59 (E): -3.528 -0.155 -1.665 -1.084 -0.053 -0.024 RESID 60 (T): -6.083 -0.279 1.715 1.461 1.422 -0.762 RESID 61 (A): 1.642 0.154 1.323 1.043 1.323 -0.617 RESID 62 (N): ----- 0.064 -0.899 0.106 -0.076 ----- RESID 63 (S): -3.671 -0.084 -0.058 -0.792 0.483 0.079 RESID 64 (V): -3.840 -0.055 -3.022 0.872 -0.621 0.016 RESID 65 (T): -1.650 0.148 -0.302 -0.010 0.999 -0.068 RESID 66 (L): 2.129 0.116 -1.303 -0.859 -1.015 0.668 RESID 67 (S): 2.510 -0.055 -1.263 0.620 0.293 -0.041 RESID 68 (D): -1.730 0.064 0.386 -0.118 -0.168 0.711 RESID 69 (L): 0.158 0.148 -1.088 -1.550 -1.505 1.656 RESID 70 (Q): -0.605 -0.082 0.595 1.069 -0.474 0.027 RESID 71 (P): ----- 1.096 0.296 -0.291 1.698 ----- RESID 72 (G): -0.532 ----- 1.254 2.069 ----- -1.223 RESID 73 (V): 1.747 -0.136 -0.090 0.756 -0.444 -0.515 RESID 74 (Q): -2.273 -0.326 -0.157 1.412 1.585 -0.430 RESID 75 (Y): -1.184 0.082 -0.237 1.519 0.603 -0.046 RESID 76 (N): -3.649 0.135 0.437 -0.613 1.256 0.115 RESID 77 (I): -0.092 0.255 -1.657 0.087 2.775 0.506 RESID 78 (T): -2.359 -0.311 -0.574 0.703 0.588 0.758 RESID 79 (I): -0.844 0.470 -0.930 2.258 2.857 0.703 RESID 80 (Y): -1.576 -0.050 3.101 0.441 0.633 0.293 RESID 81 (A): -2.656 1.258 0.212 0.857 2.032 0.315 RESID 82 (V): -5.346 0.195 0.480 1.182 -0.075 -0.222 RESID 83 (E): -0.155 -0.283 -2.689 1.452 0.612 0.230 RESID 84 (E): 2.892 -0.293 -2.024 -0.696 -1.820 -0.130 RESID 85 (N): 4.721 -0.201 0.346 0.742 -0.443 -0.075 RESID 86 (Q): 0.365 0.013 0.575 0.476 -1.106 0.712 RESID 87 (E): 0.684 0.307 0.443 -0.268 1.177 0.005 RESID 88 (S): -5.972 0.125 0.208 -0.545 2.593 -0.010 RESID 89 (T): 3.584 0.100 0.316 0.584 0.678 0.293 RESID 90 (P): ----- -0.443 1.680 1.104 -0.489 ----- RESID 91 (V): -3.086 0.263 -0.922 -0.878 1.165 -0.285 RESID 92 (V): -1.890 0.364 0.794 0.659 2.290 -0.143 RESID 93 (I): 3.549 -0.284 -0.420 -0.086 2.712 0.468 RESID 94 (Q): -3.532 0.450 0.030 -0.015 1.931 -0.139 RESID 95 (Q): -1.036 -0.132 -0.715 0.421 -0.152 -0.110 RESID 96 (E): 1.855 0.904 2.215 -0.418 0.871 0.132 RESID 97 (T): -4.315 0.054 0.694 -1.993 0.447 -0.167 RESID 98 (T): -10.877 0.169 -1.548 -1.180 0.624 -1.328 RESID 99 (G): -4.674 ----- 1.719 0.777 ----- 0.822 RESID 100 (T): -1.937 0.010 -0.941 -1.193 1.655 -0.122 RESID 101 (P): ----- 0.108 1.070 -0.334 0.844 ----- RESID 102 (R): -2.025 0.086 0.689 -0.305 0.328 0.448 RESID 103 (S): ----- 0.034 ----- 0.846 0.141 ----- RESID 104 (D): -0.791 -0.084 ----- 0.576 0.075 -0.092 RESID 105 (G): -0.306 ----- 0.085 -0.247 ----- 0.584 DATA CS_STAT_INFO N RMS: 3.326 ppm Count: 83 Average Difference: 1.291 +/- 3.083 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 105 Average Difference: -0.015 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 1.063 ppm Count: 94 Average Difference: 0.154 +/- 1.058 ppm DATA CS_STAT_INFO CA RMS: 0.958 ppm Count: 100 Average Difference: -0.318 +/- 0.908 ppm DATA CS_STAT_INFO CB RMS: 1.415 ppm Count: 95 Average Difference: -0.577 +/- 1.299 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 83 Average Difference: -0.110 +/- 0.520 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.623 4.623 4.746 -0.123 RESID 3 (H): CA 56.936 56.936 55.575 1.361 RESID 3 (H): CB 31.271 31.271 31.566 -0.295 RESID 7 (T): HA 4.470 4.470 4.391 0.079 RESID 7 (T): CA 61.923 61.923 62.052 -0.129 RESID 7 (T): CB 70.142 70.142 69.788 0.354 RESID 8 (T): N 116.706 116.706 121.061 -4.355 RESID 8 (T): HA 4.371 4.371 4.499 -0.128 RESID 8 (T): C 173.590 173.590 172.832 0.758 RESID 8 (T): CA 61.606 61.606 62.694 -1.088 RESID 8 (T): CB 70.303 70.303 70.673 -0.370 RESID 8 (T): H 8.238 8.238 8.195 0.043 RESID 9 (A): N 127.030 127.030 128.812 -1.782 RESID 9 (A): HA 4.293 4.293 4.631 -0.338 RESID 9 (A): C 175.005 175.005 174.685 0.320 RESID 9 (A): CA 50.813 50.813 50.148 0.665 RESID 9 (A): CB 18.430 18.430 19.903 -1.473 RESID 9 (A): H 8.220 8.220 7.993 0.227 RESID 10 (P): HA 4.329 4.329 4.477 -0.148 RESID 10 (P): C 175.138 175.138 175.997 -0.859 RESID 10 (P): CA 62.797 62.797 62.447 0.350 RESID 10 (P): CB 31.837 31.837 32.478 -0.641 RESID 11 (D): N 116.244 116.244 121.400 -5.156 RESID 11 (D): HA 4.410 4.410 4.594 -0.184 RESID 11 (D): C 174.009 174.009 175.543 -1.534 RESID 11 (D): CA 53.383 53.383 53.090 0.293 RESID 11 (D): CB 39.829 39.829 41.939 -2.110 RESID 11 (D): H 9.038 9.038 8.391 0.647 RESID 12 (A): N 120.012 120.012 122.079 -2.067 RESID 12 (A): HA 4.467 4.467 4.682 -0.215 RESID 12 (A): C 175.669 175.669 175.276 0.393 RESID 12 (A): CA 50.240 50.240 49.541 0.699 RESID 12 (A): CB 17.910 17.910 18.767 -0.857 RESID 12 (A): H 7.944 7.944 8.359 -0.415 RESID 13 (P): HA 4.489 4.489 5.095 -0.606 RESID 13 (P): CA 61.325 61.325 61.503 -0.178 RESID 13 (P): CB 31.829 31.829 31.233 0.596 RESID 14 (P): HA 4.486 4.486 4.256 0.230 RESID 14 (P): C 175.966 175.966 176.599 -0.633 RESID 14 (P): CA 62.995 62.995 62.929 0.066 RESID 14 (P): CB 32.629 32.629 32.426 0.203 RESID 15 (D): N 117.405 117.405 121.426 -4.021 RESID 15 (D): HA 4.558 4.558 4.394 0.164 RESID 15 (D): C 173.011 173.011 175.027 -2.016 RESID 15 (D): CA 54.230 54.230 53.940 0.290 RESID 15 (D): CB 41.322 41.322 41.280 0.042 RESID 15 (D): H 8.470 8.470 8.551 -0.081 RESID 16 (P): HA 5.352 5.352 4.742 0.610 RESID 16 (P): C 177.534 177.534 176.491 1.043 RESID 16 (P): CA 63.604 63.604 63.140 0.464 RESID 16 (P): CB 31.484 31.484 32.795 -1.311 RESID 17 (T): N 117.955 117.955 118.732 -0.777 RESID 17 (T): HA 4.563 4.563 4.584 -0.021 RESID 17 (T): C 172.578 172.578 174.327 -1.749 RESID 17 (T): CA 61.093 61.093 61.350 -0.257 RESID 17 (T): CB 72.478 72.478 70.588 1.890 RESID 17 (T): H 9.415 9.415 8.590 0.825 RESID 18 (V): N 124.494 124.494 128.609 -4.115 RESID 18 (V): HA 4.372 4.372 4.115 0.257 RESID 18 (V): C 175.392 175.392 175.966 -0.574 RESID 18 (V): CA 62.850 62.850 63.189 -0.339 RESID 18 (V): CB 32.074 32.074 31.884 0.190 RESID 18 (V): H 8.645 8.645 8.775 -0.130 RESID 19 (D): N 129.904 129.904 128.774 1.130 RESID 19 (D): HA 4.723 4.723 4.541 0.182 RESID 19 (D): C 175.427 175.427 175.700 -0.273 RESID 19 (D): CA 54.903 54.903 55.715 -0.812 RESID 19 (D): CB 44.271 44.271 41.870 2.401 RESID 19 (D): H 8.805 8.805 8.601 0.204 RESID 20 (Q): N 115.835 115.835 117.793 -1.958 RESID 20 (Q): HA 4.450 4.450 4.597 -0.147 RESID 20 (Q): C 173.593 173.593 173.799 -0.206 RESID 20 (Q): CA 55.945 55.945 55.175 0.770 RESID 20 (Q): CB 31.989 31.989 33.035 -1.046 RESID 20 (Q): H 7.431 7.431 7.579 -0.148 RESID 21 (V): N 122.956 122.956 122.293 0.663 RESID 21 (V): HA 4.719 4.719 4.284 0.435 RESID 21 (V): C 173.753 173.753 174.677 -0.924 RESID 21 (V): CA 61.319 61.319 61.499 -0.180 RESID 21 (V): CB 35.003 35.003 34.220 0.783 RESID 21 (V): H 8.317 8.317 8.366 -0.049 RESID 22 (D): N 129.722 129.722 125.792 3.930 RESID 22 (D): HA 4.754 4.754 5.087 -0.333 RESID 22 (D): C 176.114 176.114 176.756 -0.642 RESID 22 (D): CA 53.639 53.639 52.373 1.266 RESID 22 (D): CB 41.377 41.377 44.385 -3.008 RESID 22 (D): H 8.778 8.778 8.770 0.008 RESID 23 (D): N 115.970 115.970 119.216 -3.246 RESID 23 (D): HA 4.634 4.634 4.486 0.148 RESID 23 (D): C 175.820 175.820 176.107 -0.287 RESID 23 (D): CA 56.327 56.327 57.185 -0.858 RESID 23 (D): CB 40.906 40.906 40.809 0.097 RESID 23 (D): H 8.049 8.049 8.700 -0.651 RESID 24 (T): N 97.756 97.756 107.225 -9.469 RESID 24 (T): HA 4.566 4.566 4.587 -0.021 RESID 24 (T): C 174.274 174.274 172.900 1.374 RESID 24 (T): CA 59.595 59.595 60.654 -1.059 RESID 24 (T): CB 71.670 71.670 67.820 3.850 RESID 24 (T): H 7.392 7.392 8.102 -0.710 RESID 25 (S): N 116.249 116.249 114.938 1.311 RESID 25 (S): HA 5.440 5.440 5.431 0.009 RESID 25 (S): C 171.891 171.891 172.053 -0.162 RESID 25 (S): CA 57.670 57.670 58.027 -0.357 RESID 25 (S): CB 67.439 67.439 65.721 1.718 RESID 25 (S): H 7.693 7.693 7.416 0.277 RESID 26 (I): N 118.594 118.594 120.411 -1.817 RESID 26 (I): HA 4.414 4.414 4.800 -0.386 RESID 26 (I): C 174.020 174.020 173.641 0.379 RESID 26 (I): CA 61.134 61.134 60.316 0.818 RESID 26 (I): CB 45.088 45.088 43.061 2.027 RESID 26 (I): H 8.141 8.141 8.761 -0.620 RESID 27 (V): N 126.778 126.778 122.795 3.983 RESID 27 (V): HA 4.973 4.973 5.235 -0.262 RESID 27 (V): C 175.692 175.692 174.799 0.893 RESID 27 (V): CA 61.449 61.449 59.568 1.881 RESID 27 (V): CB 33.813 33.813 33.926 -0.113 RESID 27 (V): H 8.642 8.642 8.636 0.006 RESID 28 (V): N 127.624 127.624 123.732 3.892 RESID 28 (V): HA 4.860 4.860 4.931 -0.071 RESID 28 (V): C 173.467 173.467 173.949 -0.482 RESID 28 (V): CA 60.454 60.454 59.443 1.011 RESID 28 (V): CB 34.952 34.952 35.872 -0.920 RESID 28 (V): H 8.656 8.656 8.897 -0.241 RESID 29 (R): N 123.905 123.905 125.195 -1.290 RESID 29 (R): HA 4.717 4.717 4.986 -0.269 RESID 29 (R): C 174.147 174.147 175.143 -0.996 RESID 29 (R): CA 54.866 54.866 54.523 0.343 RESID 29 (R): CB 34.191 34.191 32.849 1.342 RESID 29 (R): H 9.075 9.075 8.449 0.626 RESID 30 (W): N 116.284 116.284 124.100 -7.816 RESID 30 (W): HA 4.846 4.846 5.081 -0.235 RESID 30 (W): C 174.778 174.778 175.200 -0.422 RESID 30 (W): CA 57.535 57.535 54.606 2.929 RESID 30 (W): CB 30.298 30.298 31.343 -1.045 RESID 30 (W): H 7.512 7.512 8.212 -0.700 RESID 31 (S): HA 4.747 4.747 4.691 0.056 RESID 31 (S): C 172.773 172.773 174.517 -1.744 RESID 31 (S): CA 57.875 57.875 56.721 1.154 RESID 31 (S): CB 64.093 64.093 62.970 1.123 RESID 32 (R): N 122.062 122.062 127.394 -5.332 RESID 32 (R): HA 4.879 4.879 4.711 0.168 RESID 32 (R): C 175.788 175.788 174.695 1.093 RESID 32 (R): CA 55.285 55.285 55.380 -0.096 RESID 32 (R): CB 31.420 31.420 28.562 2.858 RESID 32 (R): H 8.337 8.337 7.742 0.595 RESID 33 (P): HA 4.476 4.476 4.683 -0.207 RESID 33 (P): C 175.739 175.739 176.548 -0.809 RESID 33 (P): CA 62.966 62.966 62.450 0.516 RESID 33 (P): CB 32.975 32.975 32.733 0.242 RESID 34 (Q): N 122.510 122.510 119.889 2.621 RESID 34 (Q): HA 4.154 4.154 4.206 -0.052 RESID 34 (Q): C 177.396 177.396 176.453 0.943 RESID 34 (Q): CA 57.503 57.503 56.261 1.242 RESID 34 (Q): CB 29.646 29.646 29.425 0.221 RESID 34 (Q): H 10.310 10.310 8.818 1.492 RESID 35 (A): N 123.797 123.797 124.724 -0.927 RESID 35 (A): HA 4.478 4.478 4.347 0.131 RESID 35 (A): C 174.959 174.959 175.373 -0.414 RESID 35 (A): CA 50.867 50.867 50.723 0.144 RESID 35 (A): CB 19.170 19.170 18.756 0.414 RESID 35 (A): H 8.725 8.725 7.649 1.076 RESID 36 (P): HA 4.583 4.583 4.451 0.132 RESID 36 (P): C 175.555 175.555 175.742 -0.187 RESID 36 (P): CA 63.002 63.002 63.115 -0.113 RESID 36 (P): CB 29.975 29.975 31.372 -1.397 RESID 37 (I): N 114.656 114.656 118.559 -3.903 RESID 37 (I): HA 4.400 4.400 4.622 -0.222 RESID 37 (I): C 176.204 176.204 175.413 0.791 RESID 37 (I): CA 61.111 61.111 59.032 2.079 RESID 37 (I): CB 41.642 41.642 40.567 1.075 RESID 37 (I): H 7.946 7.946 7.816 0.130 RESID 38 (T): N 109.332 109.332 114.726 -5.394 RESID 38 (T): HA 4.576 4.576 4.622 -0.046 RESID 38 (T): C 175.325 175.325 175.567 -0.242 RESID 38 (T): CA 61.858 61.858 62.361 -0.503 RESID 38 (T): CB 69.971 69.971 70.122 -0.151 RESID 38 (T): H 9.767 9.767 8.982 0.785 RESID 39 (G): N 109.326 109.326 109.178 0.148 RESID 39 (G): C 169.390 169.390 171.786 -2.396 RESID 39 (G): CA 45.640 45.640 45.871 -0.231 RESID 39 (G): H 7.641 7.641 7.914 -0.273 RESID 40 (Y): N 113.638 113.638 118.310 -4.672 RESID 40 (Y): HA 5.352 5.352 5.741 -0.389 RESID 40 (Y): C 174.719 174.719 175.113 -0.394 RESID 40 (Y): CA 56.989 56.989 56.323 0.666 RESID 40 (Y): CB 43.319 43.319 42.945 0.374 RESID 40 (Y): H 8.470 8.470 8.708 -0.238 RESID 41 (R): N 125.140 125.140 122.105 3.035 RESID 41 (R): HA 5.282 5.282 5.266 0.016 RESID 41 (R): C 173.714 173.714 175.018 -1.304 RESID 41 (R): CA 55.769 55.769 53.807 1.962 RESID 41 (R): CB 34.701 34.701 32.560 2.141 RESID 41 (R): H 9.148 9.148 8.907 0.241 RESID 42 (I): N 126.999 126.999 122.365 4.634 RESID 42 (I): HA 5.342 5.342 5.225 0.117 RESID 42 (I): C 174.706 174.706 174.940 -0.234 RESID 42 (I): CA 58.783 58.783 60.783 -2.000 RESID 42 (I): CB 40.394 40.394 40.675 -0.281 RESID 42 (I): H 9.237 9.237 8.792 0.445 RESID 43 (V): N 126.775 126.775 129.014 -2.239 RESID 43 (V): HA 5.348 5.348 4.963 0.385 RESID 43 (V): C 175.795 175.795 175.585 0.210 RESID 43 (V): CA 60.604 60.604 60.990 -0.386 RESID 43 (V): CB 35.179 35.179 33.090 2.089 RESID 43 (V): H 9.369 9.369 9.040 0.329 RESID 44 (Y): N 122.788 122.788 126.454 -3.666 RESID 44 (Y): HA 6.244 6.244 5.933 0.311 RESID 44 (Y): C 174.353 174.353 174.739 -0.386 RESID 44 (Y): CA 55.410 55.410 54.362 1.048 RESID 44 (Y): CB 43.350 43.350 40.061 3.289 RESID 44 (Y): H 9.253 9.253 8.880 0.373 RESID 45 (S): N 114.339 114.339 117.334 -2.995 RESID 45 (S): HA 5.208 5.208 5.133 0.075 RESID 45 (S): C 171.693 171.693 172.225 -0.532 RESID 45 (S): CA 55.870 55.870 54.846 1.024 RESID 45 (S): CB 65.646 65.646 65.845 -0.199 RESID 45 (S): H 8.797 8.797 8.953 -0.156 RESID 46 (P): HA 4.386 4.386 5.401 -1.015 RESID 46 (P): C 177.666 177.666 177.107 0.559 RESID 46 (P): CA 62.692 62.692 62.222 0.470 RESID 46 (P): CB 32.017 32.017 32.355 -0.338 RESID 47 (S): N 118.732 118.732 118.506 0.226 RESID 47 (S): HA 4.069 4.069 4.373 -0.304 RESID 47 (S): C 175.055 175.055 174.733 0.322 RESID 47 (S): CA 60.992 60.992 60.510 0.482 RESID 47 (S): CB 63.541 63.541 63.344 0.197 RESID 47 (S): H 8.648 8.648 8.409 0.239 RESID 48 (V): N 117.213 117.213 118.221 -1.008 RESID 48 (V): HA 4.082 4.082 4.133 -0.051 RESID 48 (V): C 175.456 175.456 175.007 0.449 RESID 48 (V): CA 62.987 62.987 62.986 0.001 RESID 48 (V): CB 32.869 32.869 33.096 -0.227 RESID 48 (V): H 7.640 7.640 7.721 -0.081 RESID 49 (E): N 119.528 119.528 118.068 1.460 RESID 49 (E): HA 4.148 4.148 4.311 -0.163 RESID 49 (E): C 176.081 176.081 174.780 1.301 RESID 49 (E): CA 57.174 57.174 56.422 0.752 RESID 49 (E): CB 30.168 30.168 31.497 -1.329 RESID 49 (E): H 8.150 8.150 7.852 0.298 RESID 50 (G): N 108.013 108.013 110.807 -2.794 RESID 50 (G): C 173.617 173.617 173.430 0.187 RESID 50 (G): CA 45.410 45.410 44.736 0.674 RESID 50 (G): H 8.144 8.144 8.275 -0.131 RESID 51 (S): N 115.893 115.893 119.081 -3.188 RESID 51 (S): HA 4.604 4.604 4.613 -0.009 RESID 51 (S): CA 58.145 58.145 58.447 -0.302 RESID 51 (S): CB 64.429 64.429 63.848 0.581 RESID 51 (S): H 8.248 8.248 8.772 -0.524 RESID 52 (S): HA 4.795 4.795 5.348 -0.553 RESID 52 (S): C 173.840 173.840 173.537 0.303 RESID 52 (S): CA 58.319 58.319 57.691 0.628 RESID 52 (S): CB 65.231 65.231 65.959 -0.728 RESID 53 (T): N 121.052 121.052 120.080 0.972 RESID 53 (T): HA 4.294 4.294 4.399 -0.105 RESID 53 (T): C 171.241 171.241 171.700 -0.459 RESID 53 (T): CA 62.799 62.799 61.392 1.407 RESID 53 (T): CB 70.995 70.995 71.878 -0.883 RESID 53 (T): H 8.344 8.344 8.402 -0.058 RESID 54 (E): N 125.190 125.190 125.990 -0.800 RESID 54 (E): HA 5.614 5.614 5.512 0.102 RESID 54 (E): C 175.175 175.175 175.495 -0.320 RESID 54 (E): CA 54.512 54.512 54.453 0.059 RESID 54 (E): CB 33.671 33.671 31.221 2.450 RESID 54 (E): H 8.458 8.458 8.465 -0.007 RESID 55 (L): N 125.745 125.745 126.567 -0.822 RESID 55 (L): HA 4.855 4.855 4.653 0.202 RESID 55 (L): C 175.121 175.121 175.236 -0.115 RESID 55 (L): CA 54.006 54.006 53.901 0.105 RESID 55 (L): CB 45.736 45.736 44.573 1.163 RESID 55 (L): H 9.755 9.755 8.703 1.052 RESID 56 (N): N 120.517 120.517 120.599 -0.082 RESID 56 (N): HA 5.564 5.564 5.597 -0.033 RESID 56 (N): C 174.180 174.180 174.118 0.062 RESID 56 (N): CA 53.275 53.275 52.195 1.080 RESID 56 (N): CB 41.451 41.451 40.060 1.391 RESID 56 (N): H 8.727 8.727 8.514 0.213 RESID 57 (L): N 123.534 123.534 126.327 -2.793 RESID 57 (L): HA 5.135 5.135 5.047 0.088 RESID 57 (L): C 174.960 174.960 175.001 -0.041 RESID 57 (L): CA 52.125 52.125 51.513 0.612 RESID 57 (L): CB 44.808 44.808 44.508 0.300 RESID 57 (L): H 9.075 9.075 8.679 0.396 RESID 58 (P): HA 5.055 5.055 4.588 0.467 RESID 58 (P): C 176.897 176.897 178.373 -1.476 RESID 58 (P): CA 62.590 62.590 62.541 0.049 RESID 58 (P): CB 33.867 33.867 32.200 1.667 RESID 59 (E): N 117.522 117.522 120.846 -3.324 RESID 59 (E): HA 3.981 3.981 4.100 -0.119 RESID 59 (E): C 175.246 175.246 176.619 -1.373 RESID 59 (E): CA 58.905 58.905 59.748 -0.843 RESID 59 (E): CB 28.924 28.924 28.857 0.067 RESID 59 (E): H 8.905 8.905 8.714 0.191 RESID 60 (T): N 106.153 106.153 111.749 -5.596 RESID 60 (T): HA 4.155 4.155 4.401 -0.246 RESID 60 (T): C 175.087 175.087 173.955 1.132 RESID 60 (T): CA 61.646 61.646 60.903 0.743 RESID 60 (T): CB 69.638 69.638 67.852 1.786 RESID 60 (T): H 7.056 7.056 8.004 -0.948 RESID 61 (A): N 125.590 125.590 123.864 1.726 RESID 61 (A): HA 4.350 4.350 4.407 -0.057 RESID 61 (A): C 176.988 176.988 176.124 0.864 RESID 61 (A): CA 53.470 53.470 51.710 1.760 RESID 61 (A): CB 21.224 21.224 20.400 0.824 RESID 61 (A): H 7.808 7.808 8.073 -0.265 RESID 62 (N): HA 3.663 3.663 3.540 0.123 RESID 62 (N): C 171.666 171.666 172.614 -0.948 RESID 62 (N): CA 52.178 52.178 52.391 -0.213 RESID 62 (N): CB 39.676 39.676 40.300 -0.624 RESID 63 (S): N 109.802 109.802 115.094 -5.292 RESID 63 (S): HA 4.341 4.341 4.671 -0.330 RESID 63 (S): C 172.378 172.378 172.799 -0.421 RESID 63 (S): CA 56.541 56.541 57.340 -0.799 RESID 63 (S): CB 65.498 65.498 66.054 -0.556 RESID 63 (S): H 6.764 6.764 6.823 -0.059 RESID 64 (V): N 117.873 117.873 123.640 -5.767 RESID 64 (V): HA 4.440 4.440 4.441 -0.001 RESID 64 (V): C 171.395 171.395 174.306 -2.911 RESID 64 (V): CA 60.744 60.744 58.947 1.797 RESID 64 (V): CB 35.091 35.091 35.443 -0.352 RESID 64 (V): H 8.793 8.793 8.850 -0.057 RESID 65 (T): N 123.328 123.328 124.992 -1.664 RESID 65 (T): HA 4.703 4.703 4.729 -0.026 RESID 65 (T): C 173.608 173.608 174.530 -0.922 RESID 65 (T): CA 62.094 62.094 61.928 0.166 RESID 65 (T): CB 69.754 69.754 68.468 1.286 RESID 65 (T): H 8.377 8.377 8.554 -0.177 RESID 66 (L): N 130.029 130.029 129.055 0.974 RESID 66 (L): HA 4.351 4.351 4.295 0.056 RESID 66 (L): C 174.738 174.738 176.528 -1.790 RESID 66 (L): CA 53.558 53.558 54.717 -1.159 RESID 66 (L): CB 41.206 41.206 41.584 -0.378 RESID 66 (L): H 9.232 9.232 8.419 0.813 RESID 67 (S): N 117.107 117.107 114.964 2.143 RESID 67 (S): HA 4.936 4.936 4.920 0.016 RESID 67 (S): C 172.509 172.509 174.120 -1.611 RESID 67 (S): CA 57.340 57.340 56.934 0.407 RESID 67 (S): CB 66.115 66.115 66.891 -0.776 RESID 67 (S): H 8.174 8.174 8.328 -0.154 RESID 68 (D): N 116.924 116.924 117.680 -0.756 RESID 68 (D): HA 4.354 4.354 4.260 0.094 RESID 68 (D): C 175.654 175.654 175.557 0.097 RESID 68 (D): CA 55.602 55.602 55.714 -0.112 RESID 68 (D): CB 39.714 39.714 39.851 -0.137 RESID 68 (D): H 9.003 9.003 8.355 0.648 RESID 69 (L): N 116.713 116.713 117.146 -0.433 RESID 69 (L): HA 4.336 4.336 4.159 0.177 RESID 69 (L): C 175.793 175.793 177.007 -1.214 RESID 69 (L): CA 53.547 53.547 55.303 -1.756 RESID 69 (L): CB 41.034 41.034 42.130 -1.096 RESID 69 (L): H 8.605 8.605 7.169 1.436 RESID 70 (Q): N 118.301 118.301 117.370 0.931 RESID 70 (Q): HA 4.766 4.766 4.853 -0.087 RESID 70 (Q): C 174.178 174.178 173.740 0.438 RESID 70 (Q): CA 52.948 52.948 52.745 0.203 RESID 70 (Q): CB 30.626 30.626 30.500 0.126 RESID 70 (Q): H 8.288 8.288 9.350 -1.062 RESID 71 (P): HA 5.252 5.252 4.228 1.024 RESID 71 (P): C 177.837 177.837 177.363 0.474 RESID 71 (P): CA 63.098 63.098 63.915 -0.817 RESID 71 (P): CB 33.393 33.393 31.199 2.194 RESID 72 (G): N 111.077 111.077 111.901 -0.824 RESID 72 (G): C 174.621 174.621 173.233 1.388 RESID 72 (G): CA 47.226 47.226 45.025 2.201 RESID 72 (G): H 7.348 7.348 8.388 -1.040 RESID 73 (V): N 120.434 120.434 118.747 1.687 RESID 73 (V): HA 4.112 4.112 4.273 -0.161 RESID 73 (V): C 173.963 173.963 174.036 -0.073 RESID 73 (V): CA 61.694 61.694 60.348 1.346 RESID 73 (V): CB 35.423 35.423 35.638 -0.215 RESID 73 (V): H 7.670 7.670 8.398 -0.728 RESID 74 (Q): N 123.606 123.606 124.611 -1.005 RESID 74 (Q): HA 4.207 4.207 4.481 -0.274 RESID 74 (Q): C 174.283 174.283 174.453 -0.170 RESID 74 (Q): CA 56.505 56.505 55.319 1.186 RESID 74 (Q): CB 30.475 30.475 29.705 0.770 RESID 74 (Q): H 8.263 8.263 8.535 -0.272 RESID 75 (Y): N 127.153 127.153 126.806 0.347 RESID 75 (Y): HA 4.740 4.740 4.866 -0.126 RESID 75 (Y): C 174.412 174.412 174.891 -0.479 RESID 75 (Y): CA 59.183 59.183 56.411 2.772 RESID 75 (Y): CB 40.881 40.881 40.785 0.096 RESID 75 (Y): H 8.916 8.916 8.994 -0.078 RESID 76 (N): N 120.363 120.363 123.251 -2.888 RESID 76 (N): HA 5.193 5.193 5.093 0.100 RESID 76 (N): C 174.903 174.903 174.610 0.293 RESID 76 (N): CA 52.839 52.839 52.911 -0.072 RESID 76 (N): CB 40.339 40.339 38.761 1.578 RESID 76 (N): H 9.014 9.014 8.959 0.055 RESID 77 (I): N 127.376 127.376 127.838 -0.462 RESID 77 (I): HA 4.648 4.648 4.388 0.260 RESID 77 (I): C 173.510 173.510 175.221 -1.711 RESID 77 (I): CA 61.356 61.356 61.381 -0.025 RESID 77 (I): CB 40.911 40.911 37.947 2.964 RESID 77 (I): H 9.466 9.466 8.998 0.468 RESID 78 (T): N 124.282 124.282 126.619 -2.337 RESID 78 (T): HA 5.117 5.117 5.443 -0.326 RESID 78 (T): C 173.140 173.140 173.826 -0.686 RESID 78 (T): CA 61.961 61.961 61.199 0.762 RESID 78 (T): CB 70.244 70.244 69.281 0.963 RESID 78 (T): H 9.535 9.535 8.696 0.839 RESID 79 (I): N 125.033 125.033 126.809 -1.776 RESID 79 (I): HA 4.591 4.591 4.183 0.408 RESID 79 (I): C 173.827 173.827 174.822 -0.995 RESID 79 (I): CA 60.748 60.748 58.417 2.331 RESID 79 (I): CB 41.270 41.270 37.806 3.464 RESID 79 (I): H 8.974 8.974 8.329 0.645 RESID 80 (Y): N 122.647 122.647 125.193 -2.546 RESID 80 (Y): HA 4.519 4.519 4.598 -0.079 RESID 80 (Y): C 177.072 177.072 173.877 3.195 RESID 80 (Y): CA 56.401 56.401 55.677 0.724 RESID 80 (Y): CB 40.900 40.900 39.993 0.907 RESID 80 (Y): H 9.137 9.137 8.938 0.199 RESID 81 (A): N 124.412 124.412 128.625 -4.213 RESID 81 (A): HA 4.753 4.753 3.395 1.358 RESID 81 (A): C 175.811 175.811 175.198 0.613 RESID 81 (A): CA 51.657 51.657 50.699 0.958 RESID 81 (A): CB 21.316 21.316 18.976 2.340 RESID 81 (A): H 8.764 8.764 8.649 0.115 RESID 82 (V): N 120.278 120.278 124.760 -4.482 RESID 82 (V): HA 4.613 4.613 4.476 0.137 RESID 82 (V): C 174.662 174.662 174.342 0.320 RESID 82 (V): CA 61.179 61.179 59.832 1.347 RESID 82 (V): CB 34.671 34.671 34.275 0.396 RESID 82 (V): H 8.276 8.276 8.502 -0.226 RESID 83 (E): N 127.125 127.125 127.748 -0.623 RESID 83 (E): HA 4.537 4.537 4.593 -0.056 RESID 83 (E): C 175.133 175.133 175.728 -0.595 RESID 83 (E): CA 56.000 56.000 55.098 0.902 RESID 83 (E): CB 31.716 31.716 31.115 0.601 RESID 83 (E): H 8.849 8.849 8.599 0.250 RESID 84 (E): N 125.009 125.009 119.595 5.414 RESID 84 (E): HA 3.682 3.682 3.960 -0.278 RESID 84 (E): C 174.988 174.988 177.045 -2.057 RESID 84 (E): CA 59.362 59.362 59.373 -0.011 RESID 84 (E): CB 27.722 27.722 29.818 -2.096 RESID 84 (E): H 8.952 8.952 8.902 0.050 RESID 85 (N): N 119.010 119.010 113.139 5.871 RESID 85 (N): HA 4.706 4.706 4.659 0.047 RESID 85 (N): C 174.499 174.499 174.390 0.109 RESID 85 (N): CA 53.953 53.953 53.566 0.387 RESID 85 (N): CB 39.030 39.030 39.013 0.017 RESID 85 (N): H 8.412 8.412 8.264 0.148 RESID 86 (Q): N 119.080 119.080 119.335 -0.255 RESID 86 (Q): HA 4.604 4.604 4.566 0.038 RESID 86 (Q): C 174.270 174.270 174.203 0.067 RESID 86 (Q): CA 55.292 55.292 54.447 0.845 RESID 86 (Q): CB 32.011 32.011 32.158 -0.147 RESID 86 (Q): H 8.086 8.086 7.661 0.425 RESID 87 (E): N 120.589 120.589 119.759 0.830 RESID 87 (E): HA 5.214 5.214 4.963 0.251 RESID 87 (E): C 176.092 176.092 175.735 0.357 RESID 87 (E): CA 54.722 54.722 55.223 -0.501 RESID 87 (E): CB 33.715 33.715 32.837 0.878 RESID 87 (E): H 8.498 8.498 8.509 -0.011 RESID 88 (S): N 116.013 116.013 121.742 -5.729 RESID 88 (S): HA 4.547 4.547 4.413 0.134 RESID 88 (S): C 175.202 175.202 175.336 -0.134 RESID 88 (S): CA 58.211 58.211 59.240 -1.030 RESID 88 (S): CB 66.959 66.959 64.055 2.904 RESID 88 (S): H 8.954 8.954 8.729 0.225 RESID 89 (T): N 114.798 114.798 115.617 -0.819 RESID 89 (T): HA 4.520 4.520 4.292 0.228 RESID 89 (T): C 173.754 173.754 173.162 0.592 RESID 89 (T): CA 61.673 61.673 61.264 0.409 RESID 89 (T): CB 69.286 69.286 68.747 0.539 RESID 89 (T): H 8.559 8.559 8.395 0.164 RESID 90 (P): HA 4.155 4.155 4.417 -0.262 RESID 90 (P): C 177.970 177.970 176.190 1.780 RESID 90 (P): CA 62.725 62.725 61.797 0.927 RESID 90 (P): CB 32.403 32.403 32.568 -0.165 RESID 91 (V): N 120.679 120.679 124.104 -3.425 RESID 91 (V): HA 4.277 4.277 3.994 0.283 RESID 91 (V): C 173.958 173.958 174.901 -0.943 RESID 91 (V): CA 61.598 61.598 62.613 -1.015 RESID 91 (V): CB 33.947 33.947 32.742 1.205 RESID 91 (V): H 8.189 8.189 8.457 -0.268 RESID 92 (V): N 125.593 125.593 127.533 -1.940 RESID 92 (V): HA 5.007 5.007 4.643 0.364 RESID 92 (V): C 176.045 176.045 175.170 0.875 RESID 92 (V): CA 61.361 61.361 60.776 0.585 RESID 92 (V): CB 34.134 34.134 32.121 2.013 RESID 92 (V): H 8.300 8.300 8.451 -0.151 RESID 93 (I): N 127.733 127.733 124.360 3.373 RESID 93 (I): HA 4.416 4.416 4.664 -0.248 RESID 93 (I): C 174.071 174.071 174.629 -0.558 RESID 93 (I): CA 59.838 59.838 59.740 0.098 RESID 93 (I): CB 42.232 42.232 39.591 2.641 RESID 93 (I): H 9.471 9.471 8.809 0.662 RESID 94 (Q): N 123.610 123.610 127.501 -3.891 RESID 94 (Q): HA 5.541 5.541 5.154 0.387 RESID 94 (Q): C 175.328 175.328 175.206 0.122 RESID 94 (Q): CA 54.582 54.582 53.896 0.686 RESID 94 (Q): CB 32.029 32.029 29.427 2.602 RESID 94 (Q): H 8.522 8.522 8.664 -0.142 RESID 95 (Q): N 123.044 123.044 124.610 -1.566 RESID 95 (Q): HA 4.510 4.510 4.656 -0.146 RESID 95 (Q): C 173.530 173.530 174.306 -0.776 RESID 95 (Q): CA 54.922 54.922 54.728 0.194 RESID 95 (Q): CB 32.523 32.523 32.764 -0.241 RESID 95 (Q): H 8.893 8.893 8.854 0.039 RESID 96 (E): N 128.881 128.881 128.181 0.700 RESID 96 (E): HA 5.743 5.743 4.920 0.823 RESID 96 (E): C 178.926 178.926 176.688 2.238 RESID 96 (E): CA 54.819 54.819 55.193 -0.374 RESID 96 (E): CB 31.525 31.525 30.447 1.079 RESID 96 (E): H 8.913 8.913 8.711 0.202 RESID 97 (T): N 116.022 116.022 119.240 -3.218 RESID 97 (T): HA 4.344 4.344 4.274 0.070 RESID 97 (T): C 176.660 176.660 175.300 1.360 RESID 97 (T): CA 61.453 61.453 63.513 -2.060 RESID 97 (T): CB 69.742 69.742 69.545 0.197 RESID 97 (T): H 8.740 8.740 8.838 -0.098 RESID 98 (T): N 110.068 110.068 120.071 -10.003 RESID 98 (T): HA 4.270 4.270 4.151 0.119 RESID 98 (T): C 173.859 173.859 175.325 -1.466 RESID 98 (T): CA 62.659 62.659 64.490 -1.831 RESID 98 (T): CB 69.654 69.654 69.103 0.551 RESID 98 (T): H 7.287 7.287 8.743 -1.456 RESID 99 (G): N 103.540 103.540 109.674 -6.134 RESID 99 (G): C 174.225 174.225 172.687 1.538 RESID 99 (G): CA 44.955 44.955 44.562 0.394 RESID 99 (G): H 8.033 8.033 7.466 0.567 RESID 100 (T): N 114.887 114.887 117.065 -2.178 RESID 100 (T): HA 4.623 4.623 4.619 0.004 RESID 100 (T): C 172.336 172.336 172.611 -0.275 RESID 100 (T): CA 59.775 59.775 60.176 -0.401 RESID 100 (T): CB 70.644 70.644 69.629 1.015 RESID 100 (T): H 8.055 8.055 8.184 -0.129 RESID 101 (P): HA 4.499 4.499 4.400 0.099 RESID 101 (P): C 177.344 177.344 176.893 0.451 RESID 101 (P): CA 63.108 63.108 62.999 0.109 RESID 101 (P): CB 32.286 32.286 32.115 0.171 RESID 102 (R): N 122.476 122.476 125.086 -2.610 RESID 102 (R): HA 4.314 4.314 4.352 -0.038 RESID 102 (R): C 176.790 176.790 176.358 0.432 RESID 102 (R): CA 56.404 56.404 56.035 0.369 RESID 102 (R): CB 31.265 31.265 28.843 2.422 RESID 102 (R): H 8.771 8.771 8.535 0.236 RESID 103 (S): HA 4.523 4.523 4.445 0.078 RESID 103 (S): CA 58.311 58.311 58.907 -0.596 RESID 103 (S): CB 64.168 64.168 63.890 0.278 RESID 104 (D): N 122.461 122.461 121.766 0.695 RESID 104 (D): HA 4.648 4.648 4.777 -0.129 RESID 104 (D): CA 54.566 54.566 54.054 0.512 RESID 104 (D): CB 41.383 41.383 42.538 -1.155 RESID 104 (D): H 8.418 8.418 7.685 0.733 RESID 105 (G): N 109.250 109.250 109.311 -0.061 RESID 105 (G): C 173.987 173.987 173.601 0.386 RESID 105 (G): CA 45.773 45.773 46.321 -0.548 RESID 105 (G): H 8.390 8.390 8.820 -0.430 N HA C CA CB H RESID 7 (T): ----- 0.079 ----- -0.129 0.354 ----- RESID 8 (T): -4.355 -0.128 0.758 -1.088 -0.370 0.043 RESID 9 (A): -1.782 -0.338 0.320 0.665 -1.473 0.227 RESID 10 (P): ----- -0.148 -0.859 0.350 -0.641 ----- RESID 11 (D): -5.156 -0.184 -1.534 0.293 -2.110 0.647 RESID 12 (A): -2.067 -0.215 0.393 0.699 -0.857 -0.415 RESID 13 (P): ----- -0.606 ----- -0.178 0.596 ----- RESID 14 (P): ----- 0.230 -0.633 0.066 0.203 ----- RESID 15 (D): -4.021 0.164 -2.016 0.290 0.042 -0.081 RESID 16 (P): ----- 0.610 1.043 0.464 -1.311 ----- RESID 17 (T): -0.777 -0.021 -1.749 -0.257 1.890 0.825 RESID 18 (V): -4.115 0.257 -0.574 -0.339 0.190 -0.130 RESID 19 (D): 1.130 0.182 -0.273 -0.812 2.401 0.204 RESID 20 (Q): -1.958 -0.147 -0.206 0.770 -1.046 -0.148 RESID 21 (V): 0.663 0.435 -0.924 -0.180 0.783 -0.049 RESID 22 (D): 3.930 -0.333 -0.642 1.266 -3.008 0.008 RESID 23 (D): -3.246 0.148 -0.287 -0.858 0.097 -0.651 RESID 24 (T): -9.469 -0.021 1.374 -1.059 3.850 -0.710 RESID 25 (S): 1.311 0.009 -0.162 -0.357 1.718 0.277 RESID 26 (I): -1.817 -0.386 0.379 0.818 2.027 -0.620 RESID 27 (V): 3.983 -0.262 0.893 1.881 -0.113 0.006 RESID 28 (V): 3.892 -0.071 -0.482 1.011 -0.920 -0.241 RESID 29 (R): -1.290 -0.269 -0.996 0.343 1.342 0.626 RESID 30 (W): -7.816 -0.235 -0.422 2.929 -1.045 -0.700 RESID 31 (S): ----- 0.056 -1.744 1.154 1.123 ----- RESID 32 (R): -5.332 0.168 1.093 -0.096 2.858 0.595 RESID 33 (P): ----- -0.207 -0.809 0.516 0.242 ----- RESID 34 (Q): 2.621 -0.052 0.943 1.242 0.221 1.492 RESID 35 (A): -0.927 0.131 -0.414 0.144 0.414 1.076 RESID 36 (P): ----- 0.132 -0.187 -0.113 -1.397 ----- RESID 37 (I): -3.903 -0.222 0.791 2.079 1.075 0.130 RESID 38 (T): -5.394 -0.046 -0.242 -0.503 -0.151 0.785 RESID 39 (G): 0.148 ----- -2.396 -0.231 ----- -0.273 RESID 40 (Y): -4.672 -0.389 -0.394 0.666 0.374 -0.238 RESID 41 (R): 3.035 0.016 -1.304 1.962 2.141 0.241 RESID 42 (I): 4.634 0.117 -0.234 -2.000 -0.281 0.445 RESID 43 (V): -2.239 0.385 0.210 -0.386 2.089 0.329 RESID 44 (Y): -3.666 0.311 -0.386 1.048 3.289 0.373 RESID 45 (S): -2.995 0.075 -0.532 1.024 -0.199 -0.156 RESID 46 (P): ----- -1.015 0.559 0.470 -0.338 ----- RESID 47 (S): 0.226 -0.304 0.322 0.482 0.197 0.239 RESID 48 (V): -1.008 -0.051 0.449 0.001 -0.227 -0.081 RESID 49 (E): 1.460 -0.163 1.301 0.752 -1.329 0.298 RESID 50 (G): -2.794 ----- 0.187 0.674 ----- -0.131 RESID 51 (S): -3.188 -0.009 ----- -0.302 0.581 -0.524 RESID 52 (S): ----- -0.553 0.303 0.628 -0.728 ----- RESID 53 (T): 0.972 -0.105 -0.459 1.407 -0.883 -0.058 RESID 54 (E): -0.800 0.102 -0.320 0.059 2.450 -0.007 RESID 55 (L): -0.822 0.202 -0.115 0.105 1.163 1.052 RESID 56 (N): -0.082 -0.033 0.062 1.080 1.391 0.213 RESID 57 (L): -2.793 0.088 -0.041 0.612 0.300 0.396 RESID 58 (P): ----- 0.467 -1.476 0.049 1.667 ----- RESID 59 (E): -3.324 -0.119 -1.373 -0.843 0.067 0.191 RESID 60 (T): -5.596 -0.246 1.132 0.743 1.786 -0.948 RESID 61 (A): 1.726 -0.057 0.864 1.760 0.824 -0.265 RESID 62 (N): ----- 0.123 -0.948 -0.213 -0.624 ----- RESID 63 (S): -5.292 -0.330 -0.421 -0.799 -0.556 -0.059 RESID 64 (V): -5.767 -0.001 -2.911 1.797 -0.352 -0.057 RESID 65 (T): -1.664 -0.026 -0.922 0.166 1.286 -0.177 RESID 66 (L): 0.974 0.056 -1.790 -1.159 -0.378 0.813 RESID 67 (S): 2.143 0.016 -1.611 0.407 -0.776 -0.154 RESID 68 (D): -0.756 0.094 0.097 -0.112 -0.137 0.648 RESID 69 (L): -0.433 0.177 -1.214 -1.756 -1.096 1.436 RESID 70 (Q): 0.931 -0.087 0.438 0.203 0.126 -1.062 RESID 71 (P): ----- 1.024 0.474 -0.817 2.194 ----- RESID 72 (G): -0.824 ----- 1.388 2.201 ----- -1.040 RESID 73 (V): 1.687 -0.161 -0.073 1.346 -0.215 -0.728 RESID 74 (Q): -1.005 -0.274 -0.170 1.186 0.770 -0.272 RESID 75 (Y): 0.347 -0.126 -0.479 2.772 0.096 -0.078 RESID 76 (N): -2.888 0.100 0.293 -0.072 1.578 0.055 RESID 77 (I): -0.462 0.260 -1.711 -0.025 2.964 0.468 RESID 78 (T): -2.337 -0.326 -0.686 0.762 0.963 0.839 RESID 79 (I): -1.776 0.408 -0.995 2.331 3.464 0.645 RESID 80 (Y): -2.546 -0.079 3.195 0.724 0.907 0.199 RESID 81 (A): -4.213 1.358 0.613 0.958 2.340 0.115 RESID 82 (V): -4.482 0.137 0.320 1.347 0.396 -0.226 RESID 83 (E): -0.623 -0.056 -0.595 0.902 0.601 0.250 RESID 84 (E): 5.414 -0.278 -2.057 -0.011 -2.096 0.050 RESID 85 (N): 5.871 0.047 0.109 0.387 0.017 0.148 RESID 86 (Q): -0.255 0.038 0.067 0.845 -0.147 0.425 RESID 87 (E): 0.830 0.251 0.357 -0.501 0.878 -0.011 RESID 88 (S): -5.729 0.134 -0.134 -1.030 2.904 0.225 RESID 89 (T): -0.819 0.228 0.592 0.409 0.539 0.164 RESID 90 (P): ----- -0.262 1.780 0.927 -0.165 ----- RESID 91 (V): -3.425 0.283 -0.943 -1.015 1.205 -0.268 RESID 92 (V): -1.940 0.364 0.875 0.585 2.013 -0.151 RESID 93 (I): 3.373 -0.248 -0.558 0.098 2.641 0.662 RESID 94 (Q): -3.891 0.387 0.122 0.686 2.602 -0.142 RESID 95 (Q): -1.566 -0.146 -0.776 0.194 -0.241 0.039 RESID 96 (E): 0.700 0.823 2.238 -0.374 1.079 0.202 RESID 97 (T): -3.218 0.070 1.360 -2.060 0.197 -0.098 RESID 98 (T): -10.003 0.119 -1.466 -1.831 0.551 -1.456 RESID 99 (G): -6.134 ----- 1.538 0.394 ----- 0.567 RESID 100 (T): -2.178 0.004 -0.275 -0.401 1.015 -0.129 RESID 101 (P): ----- 0.099 0.451 0.109 0.171 ----- RESID 102 (R): -2.610 -0.038 0.432 0.369 2.422 0.236 RESID 103 (S): ----- 0.078 ----- -0.596 0.278 ----- RESID 104 (D): 0.695 -0.129 ----- 0.512 -1.155 0.733 RESID 105 (G): -0.061 ----- 0.386 -0.548 ----- -0.430 DATA CS_STAT_INFO N RMS: 3.444 ppm Count: 83 Average Difference: 1.465 +/- 3.136 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 105 Average Difference: -0.005 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 1.034 ppm Count: 94 Average Difference: 0.153 +/- 1.028 ppm DATA CS_STAT_INFO CA RMS: 1.005 ppm Count: 100 Average Difference: -0.314 +/- 0.960 ppm DATA CS_STAT_INFO CB RMS: 1.424 ppm Count: 95 Average Difference: -0.519 +/- 1.333 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 83 Average Difference: -0.080 +/- 0.526 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.623 4.623 4.833 -0.210 RESID 3 (H): CA 56.936 56.936 56.000 0.936 RESID 3 (H): CB 31.271 31.271 28.662 2.609 RESID 7 (T): HA 4.470 4.470 4.254 0.216 RESID 7 (T): CA 61.923 61.923 63.113 -1.190 RESID 7 (T): CB 70.142 70.142 69.072 1.070 RESID 8 (T): N 116.706 116.706 116.467 0.239 RESID 8 (T): HA 4.371 4.371 4.091 0.280 RESID 8 (T): C 173.590 173.590 174.783 -1.193 RESID 8 (T): CA 61.606 61.606 63.205 -1.599 RESID 8 (T): CB 70.303 70.303 69.121 1.182 RESID 8 (T): H 8.238 8.238 7.551 0.687 RESID 9 (A): N 127.030 127.030 127.175 -0.145 RESID 9 (A): HA 4.293 4.293 4.121 0.172 RESID 9 (A): C 175.005 175.005 175.086 -0.081 RESID 9 (A): CA 50.813 50.813 51.852 -1.039 RESID 9 (A): CB 18.430 18.430 17.478 0.952 RESID 9 (A): H 8.220 8.220 8.394 -0.174 RESID 10 (P): HA 4.329 4.329 4.542 -0.213 RESID 10 (P): C 175.138 175.138 175.654 -0.516 RESID 10 (P): CA 62.797 62.797 62.351 0.446 RESID 10 (P): CB 31.837 31.837 32.838 -1.001 RESID 11 (D): N 116.244 116.244 119.253 -3.009 RESID 11 (D): HA 4.410 4.410 4.665 -0.255 RESID 11 (D): C 174.009 174.009 175.338 -1.329 RESID 11 (D): CA 53.383 53.383 52.548 0.835 RESID 11 (D): CB 39.829 39.829 42.626 -2.796 RESID 11 (D): H 9.038 9.038 8.224 0.814 RESID 12 (A): N 120.012 120.012 124.913 -4.901 RESID 12 (A): HA 4.467 4.467 4.326 0.141 RESID 12 (A): C 175.669 175.669 175.579 0.090 RESID 12 (A): CA 50.240 50.240 50.930 -0.690 RESID 12 (A): CB 17.910 17.910 18.433 -0.523 RESID 12 (A): H 7.944 7.944 7.848 0.096 RESID 13 (P): HA 4.489 4.489 4.871 -0.382 RESID 13 (P): CA 61.325 61.325 61.941 -0.616 RESID 13 (P): CB 31.829 31.829 31.486 0.343 RESID 14 (P): HA 4.486 4.486 4.307 0.179 RESID 14 (P): C 175.966 175.966 176.320 -0.354 RESID 14 (P): CA 62.995 62.995 62.882 0.113 RESID 14 (P): CB 32.629 32.629 32.397 0.233 RESID 15 (D): N 117.405 117.405 121.685 -4.280 RESID 15 (D): HA 4.558 4.558 4.417 0.141 RESID 15 (D): C 173.011 173.011 174.993 -1.982 RESID 15 (D): CA 54.230 54.230 54.664 -0.434 RESID 15 (D): CB 41.322 41.322 40.529 0.793 RESID 15 (D): H 8.470 8.470 8.503 -0.033 RESID 16 (P): HA 5.352 5.352 4.680 0.672 RESID 16 (P): C 177.534 177.534 176.477 1.057 RESID 16 (P): CA 63.604 63.604 63.336 0.268 RESID 16 (P): CB 31.484 31.484 32.807 -1.323 RESID 17 (T): N 117.955 117.955 119.289 -1.334 RESID 17 (T): HA 4.563 4.563 4.509 0.054 RESID 17 (T): C 172.578 172.578 173.900 -1.322 RESID 17 (T): CA 61.093 61.093 61.757 -0.664 RESID 17 (T): CB 72.478 72.478 70.159 2.318 RESID 17 (T): H 9.415 9.415 8.581 0.834 RESID 18 (V): N 124.494 124.494 128.114 -3.620 RESID 18 (V): HA 4.372 4.372 4.236 0.136 RESID 18 (V): C 175.392 175.392 175.928 -0.536 RESID 18 (V): CA 62.850 62.850 62.652 0.198 RESID 18 (V): CB 32.074 32.074 31.727 0.347 RESID 18 (V): H 8.645 8.645 8.737 -0.092 RESID 19 (D): N 129.904 129.904 128.228 1.676 RESID 19 (D): HA 4.723 4.723 4.616 0.107 RESID 19 (D): C 175.427 175.427 175.574 -0.147 RESID 19 (D): CA 54.903 54.903 55.495 -0.592 RESID 19 (D): CB 44.271 44.271 42.249 2.022 RESID 19 (D): H 8.805 8.805 8.705 0.100 RESID 20 (Q): N 115.835 115.835 118.640 -2.805 RESID 20 (Q): HA 4.450 4.450 4.608 -0.158 RESID 20 (Q): C 173.593 173.593 173.946 -0.353 RESID 20 (Q): CA 55.945 55.945 54.914 1.031 RESID 20 (Q): CB 31.989 31.989 32.895 -0.906 RESID 20 (Q): H 7.431 7.431 7.538 -0.107 RESID 21 (V): N 122.956 122.956 123.089 -0.133 RESID 21 (V): HA 4.719 4.719 4.323 0.396 RESID 21 (V): C 173.753 173.753 174.443 -0.690 RESID 21 (V): CA 61.319 61.319 61.435 -0.116 RESID 21 (V): CB 35.003 35.003 32.909 2.094 RESID 21 (V): H 8.317 8.317 8.485 -0.168 RESID 22 (D): N 129.722 129.722 127.331 2.391 RESID 22 (D): HA 4.754 4.754 5.075 -0.321 RESID 22 (D): C 176.114 176.114 176.855 -0.741 RESID 22 (D): CA 53.639 53.639 52.521 1.118 RESID 22 (D): CB 41.377 41.377 44.293 -2.916 RESID 22 (D): H 8.778 8.778 8.684 0.094 RESID 23 (D): N 115.970 115.970 119.273 -3.303 RESID 23 (D): HA 4.634 4.634 4.362 0.272 RESID 23 (D): C 175.820 175.820 176.243 -0.423 RESID 23 (D): CA 56.327 56.327 57.254 -0.927 RESID 23 (D): CB 40.906 40.906 40.872 0.034 RESID 23 (D): H 8.049 8.049 8.418 -0.369 RESID 24 (T): N 97.756 97.756 106.758 -9.002 RESID 24 (T): HA 4.566 4.566 4.476 0.090 RESID 24 (T): C 174.274 174.274 173.094 1.180 RESID 24 (T): CA 59.595 59.595 60.958 -1.363 RESID 24 (T): CB 71.670 71.670 67.786 3.884 RESID 24 (T): H 7.392 7.392 8.009 -0.617 RESID 25 (S): N 116.249 116.249 116.411 -0.162 RESID 25 (S): HA 5.440 5.440 5.316 0.124 RESID 25 (S): C 171.891 171.891 172.245 -0.354 RESID 25 (S): CA 57.670 57.670 58.523 -0.853 RESID 25 (S): CB 67.439 67.439 66.233 1.206 RESID 25 (S): H 7.693 7.693 7.403 0.290 RESID 26 (I): N 118.594 118.594 123.836 -5.242 RESID 26 (I): HA 4.414 4.414 4.912 -0.498 RESID 26 (I): C 174.020 174.020 173.801 0.219 RESID 26 (I): CA 61.134 61.134 60.472 0.662 RESID 26 (I): CB 45.088 45.088 42.923 2.164 RESID 26 (I): H 8.141 8.141 8.721 -0.580 RESID 27 (V): N 126.778 126.778 125.265 1.513 RESID 27 (V): HA 4.973 4.973 5.154 -0.181 RESID 27 (V): C 175.692 175.692 174.717 0.975 RESID 27 (V): CA 61.449 61.449 60.352 1.097 RESID 27 (V): CB 33.813 33.813 34.133 -0.320 RESID 27 (V): H 8.642 8.642 8.806 -0.164 RESID 28 (V): N 127.624 127.624 123.365 4.259 RESID 28 (V): HA 4.860 4.860 4.945 -0.085 RESID 28 (V): C 173.467 173.467 173.711 -0.244 RESID 28 (V): CA 60.454 60.454 59.056 1.398 RESID 28 (V): CB 34.952 34.952 35.709 -0.757 RESID 28 (V): H 8.656 8.656 8.953 -0.297 RESID 29 (R): N 123.905 123.905 124.999 -1.094 RESID 29 (R): HA 4.717 4.717 4.920 -0.203 RESID 29 (R): C 174.147 174.147 175.197 -1.050 RESID 29 (R): CA 54.866 54.866 54.621 0.245 RESID 29 (R): CB 34.191 34.191 32.982 1.209 RESID 29 (R): H 9.075 9.075 8.479 0.596 RESID 30 (W): N 116.284 116.284 123.490 -7.206 RESID 30 (W): HA 4.846 4.846 5.080 -0.234 RESID 30 (W): C 174.778 174.778 174.840 -0.062 RESID 30 (W): CA 57.535 57.535 54.649 2.886 RESID 30 (W): CB 30.298 30.298 31.176 -0.878 RESID 30 (W): H 7.512 7.512 7.950 -0.439 RESID 31 (S): HA 4.747 4.747 4.757 -0.010 RESID 31 (S): C 172.773 172.773 174.759 -1.986 RESID 31 (S): CA 57.875 57.875 56.966 0.909 RESID 31 (S): CB 64.093 64.093 63.523 0.570 RESID 32 (R): N 122.062 122.062 127.109 -5.047 RESID 32 (R): HA 4.879 4.879 4.764 0.115 RESID 32 (R): C 175.788 175.788 175.148 0.640 RESID 32 (R): CA 55.285 55.285 55.777 -0.492 RESID 32 (R): CB 31.420 31.420 29.027 2.393 RESID 32 (R): H 8.337 8.337 8.324 0.013 RESID 33 (P): HA 4.476 4.476 4.564 -0.088 RESID 33 (P): C 175.739 175.739 176.503 -0.764 RESID 33 (P): CA 62.966 62.966 61.946 1.020 RESID 33 (P): CB 32.975 32.975 33.323 -0.348 RESID 34 (Q): N 122.510 122.510 120.395 2.115 RESID 34 (Q): HA 4.154 4.154 4.217 -0.063 RESID 34 (Q): C 177.396 177.396 176.295 1.101 RESID 34 (Q): CA 57.503 57.503 56.702 0.801 RESID 34 (Q): CB 29.646 29.646 29.111 0.535 RESID 34 (Q): H 10.310 10.310 8.757 1.553 RESID 35 (A): N 123.797 123.797 124.396 -0.599 RESID 35 (A): HA 4.478 4.478 4.353 0.125 RESID 35 (A): C 174.959 174.959 175.519 -0.560 RESID 35 (A): CA 50.867 50.867 50.389 0.478 RESID 35 (A): CB 19.170 19.170 18.647 0.523 RESID 35 (A): H 8.725 8.725 7.943 0.782 RESID 36 (P): HA 4.583 4.583 4.462 0.121 RESID 36 (P): C 175.555 175.555 175.728 -0.173 RESID 36 (P): CA 63.002 63.002 63.196 -0.194 RESID 36 (P): CB 29.975 29.975 31.273 -1.298 RESID 37 (I): N 114.656 114.656 118.252 -3.596 RESID 37 (I): HA 4.400 4.400 4.631 -0.231 RESID 37 (I): C 176.204 176.204 175.679 0.525 RESID 37 (I): CA 61.111 61.111 58.880 2.231 RESID 37 (I): CB 41.642 41.642 40.465 1.177 RESID 37 (I): H 7.946 7.946 7.881 0.065 RESID 38 (T): N 109.332 109.332 113.662 -4.330 RESID 38 (T): HA 4.576 4.576 4.647 -0.071 RESID 38 (T): C 175.325 175.325 175.389 -0.064 RESID 38 (T): CA 61.858 61.858 62.198 -0.340 RESID 38 (T): CB 69.971 69.971 70.100 -0.129 RESID 38 (T): H 9.767 9.767 8.984 0.783 RESID 39 (G): N 109.326 109.326 109.560 -0.234 RESID 39 (G): C 169.390 169.390 171.773 -2.383 RESID 39 (G): CA 45.640 45.640 45.871 -0.231 RESID 39 (G): H 7.641 7.641 7.956 -0.315 RESID 40 (Y): N 113.638 113.638 118.439 -4.801 RESID 40 (Y): HA 5.352 5.352 5.638 -0.286 RESID 40 (Y): C 174.719 174.719 175.035 -0.316 RESID 40 (Y): CA 56.989 56.989 56.651 0.338 RESID 40 (Y): CB 43.319 43.319 42.973 0.346 RESID 40 (Y): H 8.470 8.470 8.754 -0.284 RESID 41 (R): N 125.140 125.140 122.164 2.976 RESID 41 (R): HA 5.282 5.282 5.368 -0.086 RESID 41 (R): C 173.714 173.714 175.199 -1.485 RESID 41 (R): CA 55.769 55.769 54.798 0.971 RESID 41 (R): CB 34.701 34.701 33.303 1.398 RESID 41 (R): H 9.148 9.148 8.965 0.183 RESID 42 (I): N 126.999 126.999 122.181 4.818 RESID 42 (I): HA 5.342 5.342 5.076 0.266 RESID 42 (I): C 174.706 174.706 174.701 0.005 RESID 42 (I): CA 58.783 58.783 60.770 -1.987 RESID 42 (I): CB 40.394 40.394 40.916 -0.522 RESID 42 (I): H 9.237 9.237 8.867 0.370 RESID 43 (V): N 126.775 126.775 128.912 -2.137 RESID 43 (V): HA 5.348 5.348 4.940 0.408 RESID 43 (V): C 175.795 175.795 175.416 0.379 RESID 43 (V): CA 60.604 60.604 61.014 -0.410 RESID 43 (V): CB 35.179 35.179 33.028 2.151 RESID 43 (V): H 9.369 9.369 9.075 0.294 RESID 44 (Y): N 122.788 122.788 126.197 -3.409 RESID 44 (Y): HA 6.244 6.244 5.875 0.369 RESID 44 (Y): C 174.353 174.353 175.087 -0.734 RESID 44 (Y): CA 55.410 55.410 54.341 1.069 RESID 44 (Y): CB 43.350 43.350 39.694 3.656 RESID 44 (Y): H 9.253 9.253 8.845 0.408 RESID 45 (S): N 114.339 114.339 118.014 -3.675 RESID 45 (S): HA 5.208 5.208 4.815 0.393 RESID 45 (S): C 171.693 171.693 171.990 -0.297 RESID 45 (S): CA 55.870 55.870 55.711 0.159 RESID 45 (S): CB 65.646 65.646 65.783 -0.137 RESID 45 (S): H 8.797 8.797 8.997 -0.200 RESID 46 (P): HA 4.386 4.386 4.279 0.107 RESID 46 (P): C 177.666 177.666 176.374 1.292 RESID 46 (P): CA 62.692 62.692 62.031 0.662 RESID 46 (P): CB 32.017 32.017 31.845 0.172 RESID 47 (S): N 118.732 118.732 119.256 -0.524 RESID 47 (S): HA 4.069 4.069 4.208 -0.139 RESID 47 (S): C 175.055 175.055 175.508 -0.453 RESID 47 (S): CA 60.992 60.992 60.619 0.373 RESID 47 (S): CB 63.541 63.541 63.576 -0.035 RESID 47 (S): H 8.648 8.648 8.724 -0.076 RESID 48 (V): N 117.213 117.213 114.348 2.865 RESID 48 (V): HA 4.082 4.082 4.268 -0.186 RESID 48 (V): C 175.456 175.456 174.945 0.511 RESID 48 (V): CA 62.987 62.987 62.438 0.549 RESID 48 (V): CB 32.869 32.869 32.808 0.061 RESID 48 (V): H 7.640 7.640 7.743 -0.103 RESID 49 (E): N 119.528 119.528 119.250 0.278 RESID 49 (E): HA 4.148 4.148 4.317 -0.169 RESID 49 (E): C 176.081 176.081 174.505 1.576 RESID 49 (E): CA 57.174 57.174 56.331 0.843 RESID 49 (E): CB 30.168 30.168 31.894 -1.726 RESID 49 (E): H 8.150 8.150 7.573 0.577 RESID 50 (G): N 108.013 108.013 110.369 -2.356 RESID 50 (G): C 173.617 173.617 173.394 0.223 RESID 50 (G): CA 45.410 45.410 44.693 0.717 RESID 50 (G): H 8.144 8.144 8.105 0.039 RESID 51 (S): N 115.893 115.893 118.941 -3.048 RESID 51 (S): HA 4.604 4.604 4.721 -0.117 RESID 51 (S): CA 58.145 58.145 58.360 -0.215 RESID 51 (S): CB 64.429 64.429 64.347 0.083 RESID 51 (S): H 8.248 8.248 8.444 -0.196 RESID 52 (S): HA 4.795 4.795 5.513 -0.718 RESID 52 (S): C 173.840 173.840 173.920 -0.080 RESID 52 (S): CA 58.319 58.319 57.813 0.506 RESID 52 (S): CB 65.231 65.231 65.105 0.126 RESID 53 (T): N 121.052 121.052 119.589 1.463 RESID 53 (T): HA 4.294 4.294 4.429 -0.135 RESID 53 (T): C 171.241 171.241 171.687 -0.446 RESID 53 (T): CA 62.799 62.799 61.328 1.471 RESID 53 (T): CB 70.995 70.995 72.014 -1.019 RESID 53 (T): H 8.344 8.344 8.462 -0.118 RESID 54 (E): N 125.190 125.190 125.079 0.111 RESID 54 (E): HA 5.614 5.614 5.630 -0.016 RESID 54 (E): C 175.175 175.175 175.298 -0.123 RESID 54 (E): CA 54.512 54.512 54.267 0.245 RESID 54 (E): CB 33.671 33.671 31.459 2.212 RESID 54 (E): H 8.458 8.458 8.502 -0.044 RESID 55 (L): N 125.745 125.745 126.525 -0.780 RESID 55 (L): HA 4.855 4.855 4.756 0.099 RESID 55 (L): C 175.121 175.121 174.698 0.423 RESID 55 (L): CA 54.006 54.006 53.897 0.109 RESID 55 (L): CB 45.736 45.736 45.014 0.722 RESID 55 (L): H 9.755 9.755 8.630 1.125 RESID 56 (N): N 120.517 120.517 119.227 1.290 RESID 56 (N): HA 5.564 5.564 5.903 -0.339 RESID 56 (N): C 174.180 174.180 174.253 -0.073 RESID 56 (N): CA 53.275 53.275 52.662 0.613 RESID 56 (N): CB 41.451 41.451 40.126 1.325 RESID 56 (N): H 8.727 8.727 8.494 0.233 RESID 57 (L): N 123.534 123.534 125.511 -1.977 RESID 57 (L): HA 5.135 5.135 5.111 0.024 RESID 57 (L): C 174.960 174.960 174.891 0.069 RESID 57 (L): CA 52.125 52.125 51.699 0.426 RESID 57 (L): CB 44.808 44.808 44.831 -0.024 RESID 57 (L): H 9.075 9.075 8.827 0.248 RESID 58 (P): HA 5.055 5.055 4.573 0.482 RESID 58 (P): C 176.897 176.897 178.409 -1.512 RESID 58 (P): CA 62.590 62.590 62.573 0.017 RESID 58 (P): CB 33.867 33.867 32.139 1.728 RESID 59 (E): N 117.522 117.522 120.913 -3.391 RESID 59 (E): HA 3.981 3.981 4.116 -0.135 RESID 59 (E): C 175.246 175.246 176.869 -1.623 RESID 59 (E): CA 58.905 58.905 59.972 -1.067 RESID 59 (E): CB 28.924 28.924 28.774 0.150 RESID 59 (E): H 8.905 8.905 8.868 0.037 RESID 60 (T): N 106.153 106.153 112.370 -6.217 RESID 60 (T): HA 4.155 4.155 4.366 -0.211 RESID 60 (T): C 175.087 175.087 173.578 1.509 RESID 60 (T): CA 61.646 61.646 61.033 0.613 RESID 60 (T): CB 69.638 69.638 68.083 1.555 RESID 60 (T): H 7.056 7.056 7.898 -0.842 RESID 61 (A): N 125.590 125.590 124.035 1.555 RESID 61 (A): HA 4.350 4.350 4.128 0.222 RESID 61 (A): C 176.988 176.988 175.947 1.041 RESID 61 (A): CA 53.470 53.470 52.691 0.779 RESID 61 (A): CB 21.224 21.224 19.729 1.495 RESID 61 (A): H 7.808 7.808 8.285 -0.477 RESID 62 (N): HA 3.663 3.663 3.575 0.088 RESID 62 (N): C 171.666 171.666 172.619 -0.953 RESID 62 (N): CA 52.178 52.178 52.229 -0.051 RESID 62 (N): CB 39.676 39.676 39.910 -0.234 RESID 63 (S): N 109.802 109.802 113.653 -3.851 RESID 63 (S): HA 4.341 4.341 4.620 -0.279 RESID 63 (S): C 172.378 172.378 172.479 -0.101 RESID 63 (S): CA 56.541 56.541 57.409 -0.868 RESID 63 (S): CB 65.498 65.498 65.143 0.355 RESID 63 (S): H 6.764 6.764 6.695 0.069 RESID 64 (V): N 117.873 117.873 122.261 -4.388 RESID 64 (V): HA 4.440 4.440 4.491 -0.051 RESID 64 (V): C 171.395 171.395 174.325 -2.930 RESID 64 (V): CA 60.744 60.744 60.186 0.558 RESID 64 (V): CB 35.091 35.091 36.008 -0.917 RESID 64 (V): H 8.793 8.793 8.802 -0.009 RESID 65 (T): N 123.328 123.328 124.741 -1.413 RESID 65 (T): HA 4.703 4.703 4.590 0.113 RESID 65 (T): C 173.608 173.608 174.036 -0.428 RESID 65 (T): CA 62.094 62.094 62.254 -0.160 RESID 65 (T): CB 69.754 69.754 68.573 1.181 RESID 65 (T): H 8.377 8.377 8.453 -0.076 RESID 66 (L): N 130.029 130.029 127.526 2.503 RESID 66 (L): HA 4.351 4.351 4.306 0.045 RESID 66 (L): C 174.738 174.738 176.100 -1.362 RESID 66 (L): CA 53.558 53.558 54.289 -0.731 RESID 66 (L): CB 41.206 41.206 42.325 -1.119 RESID 66 (L): H 9.232 9.232 8.642 0.590 RESID 67 (S): N 117.107 117.107 114.790 2.317 RESID 67 (S): HA 4.936 4.936 5.054 -0.118 RESID 67 (S): C 172.509 172.509 173.925 -1.416 RESID 67 (S): CA 57.340 57.340 56.623 0.716 RESID 67 (S): CB 66.115 66.115 65.647 0.468 RESID 67 (S): H 8.174 8.174 8.271 -0.097 RESID 68 (D): N 116.924 116.924 118.989 -2.065 RESID 68 (D): HA 4.354 4.354 4.317 0.037 RESID 68 (D): C 175.654 175.654 175.460 0.194 RESID 68 (D): CA 55.602 55.602 55.729 -0.127 RESID 68 (D): CB 39.714 39.714 39.773 -0.059 RESID 68 (D): H 9.003 9.003 8.304 0.699 RESID 69 (L): N 116.713 116.713 116.530 0.183 RESID 69 (L): HA 4.336 4.336 4.327 0.009 RESID 69 (L): C 175.793 175.793 177.022 -1.229 RESID 69 (L): CA 53.547 53.547 55.147 -1.600 RESID 69 (L): CB 41.034 41.034 42.319 -1.285 RESID 69 (L): H 8.605 8.605 6.958 1.647 RESID 70 (Q): N 118.301 118.301 118.678 -0.377 RESID 70 (Q): HA 4.766 4.766 4.774 -0.008 RESID 70 (Q): C 174.178 174.178 174.040 0.138 RESID 70 (Q): CA 52.948 52.948 52.305 0.643 RESID 70 (Q): CB 30.626 30.626 31.947 -1.321 RESID 70 (Q): H 8.288 8.288 8.637 -0.349 RESID 71 (P): HA 5.252 5.252 4.177 1.075 RESID 71 (P): C 177.837 177.837 177.464 0.373 RESID 71 (P): CA 63.098 63.098 63.984 -0.886 RESID 71 (P): CB 33.393 33.393 31.466 1.927 RESID 72 (G): N 111.077 111.077 111.564 -0.487 RESID 72 (G): C 174.621 174.621 173.377 1.244 RESID 72 (G): CA 47.226 47.226 45.204 2.022 RESID 72 (G): H 7.348 7.348 8.518 -1.170 RESID 73 (V): N 120.434 120.434 118.232 2.202 RESID 73 (V): HA 4.112 4.112 4.336 -0.224 RESID 73 (V): C 173.963 173.963 174.215 -0.252 RESID 73 (V): CA 61.694 61.694 60.626 1.068 RESID 73 (V): CB 35.423 35.423 35.908 -0.485 RESID 73 (V): H 7.670 7.670 8.128 -0.458 RESID 74 (Q): N 123.606 123.606 125.264 -1.658 RESID 74 (Q): HA 4.207 4.207 4.566 -0.359 RESID 74 (Q): C 174.283 174.283 174.399 -0.116 RESID 74 (Q): CA 56.505 56.505 55.304 1.201 RESID 74 (Q): CB 30.475 30.475 28.921 1.554 RESID 74 (Q): H 8.263 8.263 8.656 -0.393 RESID 75 (Y): N 127.153 127.153 129.061 -1.908 RESID 75 (Y): HA 4.740 4.740 4.937 -0.197 RESID 75 (Y): C 174.412 174.412 175.027 -0.615 RESID 75 (Y): CA 59.183 59.183 57.668 1.515 RESID 75 (Y): CB 40.881 40.881 40.068 0.813 RESID 75 (Y): H 8.916 8.916 9.164 -0.248 RESID 76 (N): N 120.363 120.363 124.175 -3.812 RESID 76 (N): HA 5.193 5.193 5.043 0.150 RESID 76 (N): C 174.903 174.903 174.405 0.498 RESID 76 (N): CA 52.839 52.839 52.580 0.259 RESID 76 (N): CB 40.339 40.339 38.800 1.539 RESID 76 (N): H 9.014 9.014 8.952 0.062 RESID 77 (I): N 127.376 127.376 128.232 -0.856 RESID 77 (I): HA 4.648 4.648 4.349 0.299 RESID 77 (I): C 173.510 173.510 175.249 -1.739 RESID 77 (I): CA 61.356 61.356 61.299 0.057 RESID 77 (I): CB 40.911 40.911 37.998 2.913 RESID 77 (I): H 9.466 9.466 9.044 0.422 RESID 78 (T): N 124.282 124.282 126.589 -2.307 RESID 78 (T): HA 5.117 5.117 5.411 -0.294 RESID 78 (T): C 173.140 173.140 173.699 -0.559 RESID 78 (T): CA 61.961 61.961 61.143 0.818 RESID 78 (T): CB 70.244 70.244 69.235 1.009 RESID 78 (T): H 9.535 9.535 8.811 0.724 RESID 79 (I): N 125.033 125.033 126.229 -1.196 RESID 79 (I): HA 4.591 4.591 4.149 0.443 RESID 79 (I): C 173.827 173.827 174.705 -0.878 RESID 79 (I): CA 60.748 60.748 58.425 2.323 RESID 79 (I): CB 41.270 41.270 38.347 2.923 RESID 79 (I): H 8.974 8.974 8.293 0.681 RESID 80 (Y): N 122.647 122.647 123.919 -1.272 RESID 80 (Y): HA 4.519 4.519 4.619 -0.100 RESID 80 (Y): C 177.072 177.072 174.006 3.066 RESID 80 (Y): CA 56.401 56.401 55.960 0.441 RESID 80 (Y): CB 40.900 40.900 40.562 0.339 RESID 80 (Y): H 9.137 9.137 8.793 0.344 RESID 81 (A): N 124.412 124.412 126.784 -2.372 RESID 81 (A): HA 4.753 4.753 3.594 1.159 RESID 81 (A): C 175.811 175.811 175.578 0.233 RESID 81 (A): CA 51.657 51.657 50.650 1.007 RESID 81 (A): CB 21.316 21.316 19.466 1.850 RESID 81 (A): H 8.764 8.764 8.325 0.439 RESID 82 (V): N 120.278 120.278 125.523 -5.245 RESID 82 (V): HA 4.613 4.613 4.377 0.236 RESID 82 (V): C 174.662 174.662 174.118 0.544 RESID 82 (V): CA 61.179 61.179 60.587 0.592 RESID 82 (V): CB 34.671 34.671 35.615 -0.944 RESID 82 (V): H 8.276 8.276 8.629 -0.353 RESID 83 (E): N 127.125 127.125 127.266 -0.141 RESID 83 (E): HA 4.537 4.537 4.748 -0.211 RESID 83 (E): C 175.133 175.133 175.800 -0.667 RESID 83 (E): CA 56.000 56.000 54.525 1.475 RESID 83 (E): CB 31.716 31.716 31.179 0.537 RESID 83 (E): H 8.849 8.849 8.602 0.247 RESID 84 (E): N 125.009 125.009 120.286 4.723 RESID 84 (E): HA 3.682 3.682 3.935 -0.253 RESID 84 (E): C 174.988 174.988 176.922 -1.934 RESID 84 (E): CA 59.362 59.362 59.603 -0.241 RESID 84 (E): CB 27.722 27.722 29.808 -2.086 RESID 84 (E): H 8.952 8.952 9.026 -0.074 RESID 85 (N): N 119.010 119.010 112.640 6.370 RESID 85 (N): HA 4.706 4.706 4.688 0.018 RESID 85 (N): C 174.499 174.499 174.157 0.342 RESID 85 (N): CA 53.953 53.953 53.200 0.753 RESID 85 (N): CB 39.030 39.030 39.417 -0.387 RESID 85 (N): H 8.412 8.412 8.321 0.091 RESID 86 (Q): N 119.080 119.080 118.317 0.763 RESID 86 (Q): HA 4.604 4.604 4.704 -0.100 RESID 86 (Q): C 174.270 174.270 173.458 0.812 RESID 86 (Q): CA 55.292 55.292 54.387 0.905 RESID 86 (Q): CB 32.011 32.011 31.466 0.545 RESID 86 (Q): H 8.086 8.086 7.500 0.586 RESID 87 (E): N 120.589 120.589 119.089 1.500 RESID 87 (E): HA 5.214 5.214 4.696 0.518 RESID 87 (E): C 176.092 176.092 175.939 0.153 RESID 87 (E): CA 54.722 54.722 55.086 -0.364 RESID 87 (E): CB 33.715 33.715 32.548 1.167 RESID 87 (E): H 8.498 8.498 8.547 -0.049 RESID 88 (S): N 116.013 116.013 121.293 -5.280 RESID 88 (S): HA 4.547 4.547 4.412 0.135 RESID 88 (S): C 175.202 175.202 175.269 -0.067 RESID 88 (S): CA 58.211 58.211 58.678 -0.467 RESID 88 (S): CB 66.959 66.959 64.612 2.347 RESID 88 (S): H 8.954 8.954 9.009 -0.055 RESID 89 (T): N 114.798 114.798 111.908 2.890 RESID 89 (T): HA 4.520 4.520 4.449 0.071 RESID 89 (T): C 173.754 173.754 173.368 0.386 RESID 89 (T): CA 61.673 61.673 61.171 0.502 RESID 89 (T): CB 69.286 69.286 67.902 1.384 RESID 89 (T): H 8.559 8.559 8.198 0.361 RESID 90 (P): HA 4.155 4.155 4.731 -0.576 RESID 90 (P): C 177.970 177.970 176.361 1.609 RESID 90 (P): CA 62.725 62.725 61.412 1.313 RESID 90 (P): CB 32.403 32.403 32.709 -0.305 RESID 91 (V): N 120.679 120.679 124.816 -4.137 RESID 91 (V): HA 4.277 4.277 3.987 0.290 RESID 91 (V): C 173.958 173.958 174.870 -0.912 RESID 91 (V): CA 61.598 61.598 62.499 -0.901 RESID 91 (V): CB 33.947 33.947 32.658 1.289 RESID 91 (V): H 8.189 8.189 8.590 -0.401 RESID 92 (V): N 125.593 125.593 128.268 -2.675 RESID 92 (V): HA 5.007 5.007 4.558 0.449 RESID 92 (V): C 176.045 176.045 175.275 0.770 RESID 92 (V): CA 61.361 61.361 61.432 -0.071 RESID 92 (V): CB 34.134 34.134 32.435 1.699 RESID 92 (V): H 8.300 8.300 8.441 -0.141 RESID 93 (I): N 127.733 127.733 124.741 2.992 RESID 93 (I): HA 4.416 4.416 4.698 -0.282 RESID 93 (I): C 174.071 174.071 174.528 -0.457 RESID 93 (I): CA 59.838 59.838 59.789 0.049 RESID 93 (I): CB 42.232 42.232 39.282 2.950 RESID 93 (I): H 9.471 9.471 8.928 0.543 RESID 94 (Q): N 123.610 123.610 127.055 -3.445 RESID 94 (Q): HA 5.541 5.541 5.121 0.420 RESID 94 (Q): C 175.328 175.328 175.347 -0.019 RESID 94 (Q): CA 54.582 54.582 54.507 0.075 RESID 94 (Q): CB 32.029 32.029 29.827 2.202 RESID 94 (Q): H 8.522 8.522 8.681 -0.159 RESID 95 (Q): N 123.044 123.044 124.335 -1.291 RESID 95 (Q): HA 4.510 4.510 4.683 -0.172 RESID 95 (Q): C 173.530 173.530 174.637 -1.107 RESID 95 (Q): CA 54.922 54.922 54.337 0.585 RESID 95 (Q): CB 32.523 32.523 32.620 -0.097 RESID 95 (Q): H 8.893 8.893 9.014 -0.121 RESID 96 (E): N 128.881 128.881 125.903 2.978 RESID 96 (E): HA 5.743 5.743 4.990 0.753 RESID 96 (E): C 178.926 178.926 176.689 2.237 RESID 96 (E): CA 54.819 54.819 55.759 -0.940 RESID 96 (E): CB 31.525 31.525 30.713 0.812 RESID 96 (E): H 8.913 8.913 8.681 0.232 RESID 97 (T): N 116.022 116.022 118.732 -2.710 RESID 97 (T): HA 4.344 4.344 4.407 -0.063 RESID 97 (T): C 176.660 176.660 175.675 0.985 RESID 97 (T): CA 61.453 61.453 62.954 -1.501 RESID 97 (T): CB 69.742 69.742 69.168 0.574 RESID 97 (T): H 8.740 8.740 8.976 -0.236 RESID 98 (T): N 110.068 110.068 122.184 -12.116 RESID 98 (T): HA 4.270 4.270 4.173 0.097 RESID 98 (T): C 173.859 173.859 174.548 -0.689 RESID 98 (T): CA 62.659 62.659 64.781 -2.122 RESID 98 (T): CB 69.654 69.654 68.988 0.666 RESID 98 (T): H 7.287 7.287 8.728 -1.441 RESID 99 (G): N 103.540 103.540 108.920 -5.380 RESID 99 (G): C 174.225 174.225 172.989 1.236 RESID 99 (G): CA 44.955 44.955 44.847 0.108 RESID 99 (G): H 8.033 8.033 8.019 0.014 RESID 100 (T): N 114.887 114.887 118.720 -3.833 RESID 100 (T): HA 4.623 4.623 4.770 -0.147 RESID 100 (T): C 172.336 172.336 172.391 -0.055 RESID 100 (T): CA 59.775 59.775 59.504 0.271 RESID 100 (T): CB 70.644 70.644 70.225 0.419 RESID 100 (T): H 8.055 8.055 8.181 -0.126 RESID 101 (P): HA 4.499 4.499 4.363 0.136 RESID 101 (P): C 177.344 177.344 176.939 0.405 RESID 101 (P): CA 63.108 63.108 63.648 -0.539 RESID 101 (P): CB 32.286 32.286 31.094 1.192 RESID 102 (R): N 122.476 122.476 123.804 -1.328 RESID 102 (R): HA 4.314 4.314 3.860 0.454 RESID 102 (R): C 176.790 176.790 175.362 1.428 RESID 102 (R): CA 56.404 56.404 58.767 -2.363 RESID 102 (R): CB 31.265 31.265 29.256 2.009 RESID 102 (R): H 8.771 8.771 8.496 0.275 RESID 103 (S): HA 4.523 4.523 4.584 -0.061 RESID 103 (S): CA 58.311 58.311 58.623 -0.312 RESID 103 (S): CB 64.168 64.168 65.879 -1.711 RESID 104 (D): N 122.461 122.461 120.069 2.392 RESID 104 (D): HA 4.648 4.648 4.700 -0.052 RESID 104 (D): CA 54.566 54.566 54.300 0.266 RESID 104 (D): CB 41.383 41.383 41.817 -0.434 RESID 104 (D): H 8.418 8.418 7.841 0.577 RESID 105 (G): N 109.250 109.250 109.139 0.111 RESID 105 (G): C 173.987 173.987 173.547 0.440 RESID 105 (G): CA 45.773 45.773 45.026 0.747 RESID 105 (G): H 8.390 8.390 8.610 -0.220 N HA C CA CB H RESID 7 (T): ----- 0.216 ----- -1.190 1.070 ----- RESID 8 (T): 0.239 0.280 -1.193 -1.599 1.182 0.687 RESID 9 (A): -0.145 0.172 -0.081 -1.039 0.952 -0.174 RESID 10 (P): ----- -0.213 -0.516 0.446 -1.001 ----- RESID 11 (D): -3.009 -0.255 -1.329 0.835 -2.796 0.814 RESID 12 (A): -4.901 0.141 0.090 -0.690 -0.523 0.096 RESID 13 (P): ----- -0.382 ----- -0.616 0.343 ----- RESID 14 (P): ----- 0.179 -0.354 0.113 0.233 ----- RESID 15 (D): -4.280 0.141 -1.982 -0.434 0.793 -0.033 RESID 16 (P): ----- 0.672 1.057 0.268 -1.323 ----- RESID 17 (T): -1.334 0.054 -1.322 -0.664 2.318 0.834 RESID 18 (V): -3.620 0.136 -0.536 0.198 0.347 -0.092 RESID 19 (D): 1.676 0.107 -0.147 -0.592 2.022 0.100 RESID 20 (Q): -2.805 -0.158 -0.353 1.031 -0.906 -0.107 RESID 21 (V): -0.133 0.396 -0.690 -0.116 2.094 -0.168 RESID 22 (D): 2.391 -0.321 -0.741 1.118 -2.916 0.094 RESID 23 (D): -3.303 0.272 -0.423 -0.927 0.034 -0.369 RESID 24 (T): -9.002 0.090 1.180 -1.363 3.884 -0.617 RESID 25 (S): -0.162 0.124 -0.354 -0.853 1.206 0.290 RESID 26 (I): -5.242 -0.498 0.219 0.662 2.164 -0.580 RESID 27 (V): 1.513 -0.181 0.975 1.097 -0.320 -0.164 RESID 28 (V): 4.259 -0.085 -0.244 1.398 -0.757 -0.297 RESID 29 (R): -1.094 -0.203 -1.050 0.245 1.209 0.596 RESID 30 (W): -7.206 -0.234 -0.062 2.886 -0.878 -0.439 RESID 31 (S): ----- -0.010 -1.986 0.909 0.570 ----- RESID 32 (R): -5.047 0.115 0.640 -0.492 2.393 0.013 RESID 33 (P): ----- -0.088 -0.764 1.020 -0.348 ----- RESID 34 (Q): 2.115 -0.063 1.101 0.801 0.535 1.553 RESID 35 (A): -0.599 0.125 -0.560 0.478 0.523 0.782 RESID 36 (P): ----- 0.121 -0.173 -0.194 -1.298 ----- RESID 37 (I): -3.596 -0.231 0.525 2.231 1.177 0.065 RESID 38 (T): -4.330 -0.071 -0.064 -0.340 -0.129 0.783 RESID 39 (G): -0.234 ----- -2.383 -0.231 ----- -0.315 RESID 40 (Y): -4.801 -0.286 -0.316 0.338 0.346 -0.284 RESID 41 (R): 2.976 -0.086 -1.485 0.971 1.398 0.183 RESID 42 (I): 4.818 0.266 0.005 -1.987 -0.522 0.370 RESID 43 (V): -2.137 0.408 0.379 -0.410 2.151 0.294 RESID 44 (Y): -3.409 0.369 -0.734 1.069 3.656 0.408 RESID 45 (S): -3.675 0.393 -0.297 0.159 -0.137 -0.200 RESID 46 (P): ----- 0.107 1.292 0.662 0.172 ----- RESID 47 (S): -0.524 -0.139 -0.453 0.373 -0.035 -0.076 RESID 48 (V): 2.865 -0.186 0.511 0.549 0.061 -0.103 RESID 49 (E): 0.278 -0.169 1.576 0.843 -1.726 0.577 RESID 50 (G): -2.356 ----- 0.223 0.717 ----- 0.039 RESID 51 (S): -3.048 -0.117 ----- -0.215 0.083 -0.196 RESID 52 (S): ----- -0.718 -0.080 0.506 0.126 ----- RESID 53 (T): 1.463 -0.135 -0.446 1.471 -1.019 -0.118 RESID 54 (E): 0.111 -0.016 -0.123 0.245 2.212 -0.044 RESID 55 (L): -0.780 0.099 0.423 0.109 0.722 1.125 RESID 56 (N): 1.290 -0.339 -0.073 0.613 1.325 0.233 RESID 57 (L): -1.977 0.024 0.069 0.426 -0.024 0.248 RESID 58 (P): ----- 0.482 -1.512 0.017 1.728 ----- RESID 59 (E): -3.391 -0.135 -1.623 -1.067 0.150 0.037 RESID 60 (T): -6.217 -0.211 1.509 0.613 1.555 -0.842 RESID 61 (A): 1.555 0.222 1.041 0.779 1.495 -0.477 RESID 62 (N): ----- 0.088 -0.953 -0.051 -0.234 ----- RESID 63 (S): -3.851 -0.279 -0.101 -0.868 0.355 0.069 RESID 64 (V): -4.388 -0.051 -2.930 0.558 -0.917 -0.009 RESID 65 (T): -1.413 0.113 -0.428 -0.160 1.181 -0.076 RESID 66 (L): 2.503 0.045 -1.362 -0.731 -1.119 0.590 RESID 67 (S): 2.317 -0.118 -1.416 0.716 0.468 -0.097 RESID 68 (D): -2.065 0.037 0.194 -0.127 -0.059 0.699 RESID 69 (L): 0.183 0.009 -1.229 -1.600 -1.285 1.647 RESID 70 (Q): -0.377 -0.008 0.138 0.643 -1.321 -0.349 RESID 71 (P): ----- 1.075 0.373 -0.886 1.927 ----- RESID 72 (G): -0.487 ----- 1.244 2.022 ----- -1.170 RESID 73 (V): 2.202 -0.224 -0.252 1.068 -0.485 -0.458 RESID 74 (Q): -1.658 -0.359 -0.116 1.201 1.554 -0.393 RESID 75 (Y): -1.908 -0.197 -0.615 1.515 0.813 -0.248 RESID 76 (N): -3.812 0.150 0.498 0.259 1.539 0.062 RESID 77 (I): -0.856 0.299 -1.739 0.057 2.913 0.422 RESID 78 (T): -2.307 -0.294 -0.559 0.818 1.009 0.724 RESID 79 (I): -1.196 0.443 -0.878 2.323 2.923 0.681 RESID 80 (Y): -1.272 -0.100 3.066 0.441 0.339 0.344 RESID 81 (A): -2.372 1.159 0.233 1.007 1.850 0.439 RESID 82 (V): -5.245 0.236 0.544 0.592 -0.944 -0.353 RESID 83 (E): -0.141 -0.211 -0.667 1.475 0.537 0.247 RESID 84 (E): 4.723 -0.253 -1.934 -0.241 -2.086 -0.074 RESID 85 (N): 6.370 0.018 0.342 0.753 -0.387 0.091 RESID 86 (Q): 0.763 -0.100 0.812 0.905 0.545 0.586 RESID 87 (E): 1.500 0.518 0.153 -0.364 1.167 -0.049 RESID 88 (S): -5.280 0.135 -0.067 -0.467 2.347 -0.055 RESID 89 (T): 2.890 0.071 0.386 0.502 1.384 0.361 RESID 90 (P): ----- -0.576 1.609 1.313 -0.305 ----- RESID 91 (V): -4.137 0.290 -0.912 -0.901 1.289 -0.401 RESID 92 (V): -2.675 0.449 0.770 -0.071 1.699 -0.141 RESID 93 (I): 2.992 -0.282 -0.457 0.049 2.950 0.543 RESID 94 (Q): -3.445 0.420 -0.019 0.075 2.202 -0.159 RESID 95 (Q): -1.291 -0.172 -1.107 0.585 -0.097 -0.121 RESID 96 (E): 2.978 0.753 2.237 -0.940 0.812 0.232 RESID 97 (T): -2.710 -0.063 0.985 -1.501 0.574 -0.236 RESID 98 (T): -12.116 0.097 -0.689 -2.122 0.666 -1.441 RESID 99 (G): -5.380 ----- 1.236 0.108 ----- 0.014 RESID 100 (T): -3.833 -0.147 -0.055 0.271 0.419 -0.126 RESID 101 (P): ----- 0.136 0.405 -0.539 1.192 ----- RESID 102 (R): -1.328 0.454 1.428 -2.363 2.009 0.275 RESID 103 (S): ----- -0.061 ----- -0.312 -1.711 ----- RESID 104 (D): 2.392 -0.052 ----- 0.266 -0.434 0.577 RESID 105 (G): 0.111 ----- 0.440 0.747 ----- -0.220 DATA CS_STAT_INFO N RMS: 3.454 ppm Count: 83 Average Difference: 1.306 +/- 3.217 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 105 Average Difference: -0.034 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 1.015 ppm Count: 94 Average Difference: 0.139 +/- 1.011 ppm DATA CS_STAT_INFO CA RMS: 0.961 ppm Count: 100 Average Difference: -0.181 +/- 0.949 ppm DATA CS_STAT_INFO CB RMS: 1.450 ppm Count: 95 Average Difference: -0.563 +/- 1.344 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 83 Average Difference: -0.084 +/- 0.503 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.623 4.623 4.616 0.007 RESID 3 (H): CA 56.936 56.936 56.212 0.724 RESID 3 (H): CB 31.271 31.271 31.002 0.269 RESID 7 (T): HA 4.470 4.470 4.528 -0.058 RESID 7 (T): CA 61.923 61.923 60.631 1.292 RESID 7 (T): CB 70.142 70.142 69.937 0.205 RESID 8 (T): N 116.706 116.706 122.102 -5.396 RESID 8 (T): HA 4.371 4.371 4.274 0.097 RESID 8 (T): C 173.590 173.590 174.573 -0.983 RESID 8 (T): CA 61.606 61.606 62.821 -1.215 RESID 8 (T): CB 70.303 70.303 69.499 0.804 RESID 8 (T): H 8.238 8.238 8.446 -0.208 RESID 9 (A): N 127.030 127.030 128.189 -1.159 RESID 9 (A): HA 4.293 4.293 4.526 -0.233 RESID 9 (A): C 175.005 175.005 176.179 -1.174 RESID 9 (A): CA 50.813 50.813 50.179 0.634 RESID 9 (A): CB 18.430 18.430 18.352 0.078 RESID 9 (A): H 8.220 8.220 8.181 0.039 RESID 10 (P): HA 4.329 4.329 4.543 -0.214 RESID 10 (P): C 175.138 175.138 175.260 -0.122 RESID 10 (P): CA 62.797 62.797 62.498 0.299 RESID 10 (P): CB 31.837 31.837 32.981 -1.144 RESID 11 (D): N 116.244 116.244 118.798 -2.554 RESID 11 (D): HA 4.410 4.410 4.768 -0.358 RESID 11 (D): C 174.009 174.009 175.144 -1.135 RESID 11 (D): CA 53.383 53.383 53.232 0.151 RESID 11 (D): CB 39.829 39.829 44.107 -4.278 RESID 11 (D): H 9.038 9.038 8.228 0.810 RESID 12 (A): N 120.012 120.012 123.403 -3.391 RESID 12 (A): HA 4.467 4.467 4.636 -0.169 RESID 12 (A): C 175.669 175.669 175.137 0.532 RESID 12 (A): CA 50.240 50.240 49.998 0.242 RESID 12 (A): CB 17.910 17.910 18.678 -0.768 RESID 12 (A): H 7.944 7.944 8.092 -0.148 RESID 13 (P): HA 4.489 4.489 4.919 -0.430 RESID 13 (P): CA 61.325 61.325 61.830 -0.505 RESID 13 (P): CB 31.829 31.829 31.344 0.485 RESID 14 (P): HA 4.486 4.486 4.308 0.178 RESID 14 (P): C 175.966 175.966 176.236 -0.270 RESID 14 (P): CA 62.995 62.995 62.848 0.147 RESID 14 (P): CB 32.629 32.629 32.511 0.118 RESID 15 (D): N 117.405 117.405 119.083 -1.678 RESID 15 (D): HA 4.558 4.558 4.376 0.182 RESID 15 (D): C 173.011 173.011 174.864 -1.853 RESID 15 (D): CA 54.230 54.230 53.558 0.672 RESID 15 (D): CB 41.322 41.322 40.071 1.251 RESID 15 (D): H 8.470 8.470 8.469 0.001 RESID 16 (P): HA 5.352 5.352 4.767 0.585 RESID 16 (P): C 177.534 177.534 176.629 0.905 RESID 16 (P): CA 63.604 63.604 63.292 0.312 RESID 16 (P): CB 31.484 31.484 32.786 -1.302 RESID 17 (T): N 117.955 117.955 119.381 -1.426 RESID 17 (T): HA 4.563 4.563 4.557 0.006 RESID 17 (T): C 172.578 172.578 174.039 -1.461 RESID 17 (T): CA 61.093 61.093 61.468 -0.375 RESID 17 (T): CB 72.478 72.478 70.394 2.084 RESID 17 (T): H 9.415 9.415 8.669 0.746 RESID 18 (V): N 124.494 124.494 128.168 -3.674 RESID 18 (V): HA 4.372 4.372 4.225 0.147 RESID 18 (V): C 175.392 175.392 175.960 -0.568 RESID 18 (V): CA 62.850 62.850 62.584 0.266 RESID 18 (V): CB 32.074 32.074 31.896 0.178 RESID 18 (V): H 8.645 8.645 8.747 -0.102 RESID 19 (D): N 129.904 129.904 128.257 1.647 RESID 19 (D): HA 4.723 4.723 4.617 0.106 RESID 19 (D): C 175.427 175.427 175.575 -0.148 RESID 19 (D): CA 54.903 54.903 55.343 -0.440 RESID 19 (D): CB 44.271 44.271 42.289 1.982 RESID 19 (D): H 8.805 8.805 8.702 0.103 RESID 20 (Q): N 115.835 115.835 118.320 -2.485 RESID 20 (Q): HA 4.450 4.450 4.604 -0.154 RESID 20 (Q): C 173.593 173.593 173.961 -0.368 RESID 20 (Q): CA 55.945 55.945 55.082 0.863 RESID 20 (Q): CB 31.989 31.989 32.882 -0.893 RESID 20 (Q): H 7.431 7.431 7.515 -0.084 RESID 21 (V): N 122.956 122.956 125.190 -2.234 RESID 21 (V): HA 4.719 4.719 4.295 0.424 RESID 21 (V): C 173.753 173.753 174.534 -0.781 RESID 21 (V): CA 61.319 61.319 61.977 -0.658 RESID 21 (V): CB 35.003 35.003 33.719 1.284 RESID 21 (V): H 8.317 8.317 8.534 -0.217 RESID 22 (D): N 129.722 129.722 126.078 3.644 RESID 22 (D): HA 4.754 4.754 5.021 -0.267 RESID 22 (D): C 176.114 176.114 176.225 -0.111 RESID 22 (D): CA 53.639 53.639 52.335 1.304 RESID 22 (D): CB 41.377 41.377 44.143 -2.766 RESID 22 (D): H 8.778 8.778 8.654 0.124 RESID 23 (D): N 115.970 115.970 119.125 -3.155 RESID 23 (D): HA 4.634 4.634 4.420 0.214 RESID 23 (D): C 175.820 175.820 176.675 -0.855 RESID 23 (D): CA 56.327 56.327 57.301 -0.974 RESID 23 (D): CB 40.906 40.906 40.912 -0.006 RESID 23 (D): H 8.049 8.049 8.741 -0.692 RESID 24 (T): N 97.756 97.756 107.562 -9.806 RESID 24 (T): HA 4.566 4.566 4.515 0.051 RESID 24 (T): C 174.274 174.274 173.252 1.022 RESID 24 (T): CA 59.595 59.595 60.214 -0.619 RESID 24 (T): CB 71.670 71.670 67.900 3.769 RESID 24 (T): H 7.392 7.392 8.089 -0.697 RESID 25 (S): N 116.249 116.249 114.853 1.396 RESID 25 (S): HA 5.440 5.440 5.045 0.395 RESID 25 (S): C 171.891 171.891 171.905 -0.014 RESID 25 (S): CA 57.670 57.670 58.113 -0.443 RESID 25 (S): CB 67.439 67.439 65.561 1.878 RESID 25 (S): H 7.693 7.693 7.291 0.402 RESID 26 (I): N 118.594 118.594 122.139 -3.545 RESID 26 (I): HA 4.414 4.414 4.904 -0.490 RESID 26 (I): C 174.020 174.020 173.660 0.360 RESID 26 (I): CA 61.134 61.134 60.451 0.683 RESID 26 (I): CB 45.088 45.088 42.877 2.211 RESID 26 (I): H 8.141 8.141 8.671 -0.530 RESID 27 (V): N 126.778 126.778 125.486 1.292 RESID 27 (V): HA 4.973 4.973 5.228 -0.255 RESID 27 (V): C 175.692 175.692 174.961 0.731 RESID 27 (V): CA 61.449 61.449 59.495 1.954 RESID 27 (V): CB 33.813 33.813 33.337 0.476 RESID 27 (V): H 8.642 8.642 8.775 -0.133 RESID 28 (V): N 127.624 127.624 123.939 3.685 RESID 28 (V): HA 4.860 4.860 4.889 -0.029 RESID 28 (V): C 173.467 173.467 173.939 -0.472 RESID 28 (V): CA 60.454 60.454 59.485 0.969 RESID 28 (V): CB 34.952 34.952 35.902 -0.950 RESID 28 (V): H 8.656 8.656 8.884 -0.228 RESID 29 (R): N 123.905 123.905 124.836 -0.931 RESID 29 (R): HA 4.717 4.717 4.968 -0.251 RESID 29 (R): C 174.147 174.147 175.075 -0.928 RESID 29 (R): CA 54.866 54.866 54.513 0.353 RESID 29 (R): CB 34.191 34.191 32.981 1.210 RESID 29 (R): H 9.075 9.075 8.445 0.630 RESID 30 (W): N 116.284 116.284 123.719 -7.435 RESID 30 (W): HA 4.846 4.846 5.103 -0.257 RESID 30 (W): C 174.778 174.778 175.407 -0.629 RESID 30 (W): CA 57.535 57.535 54.586 2.949 RESID 30 (W): CB 30.298 30.298 30.724 -0.426 RESID 30 (W): H 7.512 7.512 8.210 -0.698 RESID 31 (S): HA 4.747 4.747 4.623 0.124 RESID 31 (S): C 172.773 172.773 174.460 -1.687 RESID 31 (S): CA 57.875 57.875 57.700 0.175 RESID 31 (S): CB 64.093 64.093 62.101 1.992 RESID 32 (R): N 122.062 122.062 124.524 -2.462 RESID 32 (R): HA 4.879 4.879 4.690 0.189 RESID 32 (R): C 175.788 175.788 174.682 1.106 RESID 32 (R): CA 55.285 55.285 55.044 0.242 RESID 32 (R): CB 31.420 31.420 28.982 2.438 RESID 32 (R): H 8.337 8.337 7.702 0.635 RESID 33 (P): HA 4.476 4.476 4.617 -0.141 RESID 33 (P): C 175.739 175.739 177.131 -1.392 RESID 33 (P): CA 62.966 62.966 61.882 1.084 RESID 33 (P): CB 32.975 32.975 32.803 0.172 RESID 34 (Q): N 122.510 122.510 119.773 2.737 RESID 34 (Q): HA 4.154 4.154 4.321 -0.167 RESID 34 (Q): C 177.396 177.396 175.848 1.548 RESID 34 (Q): CA 57.503 57.503 56.479 1.024 RESID 34 (Q): CB 29.646 29.646 28.776 0.870 RESID 34 (Q): H 10.310 10.310 8.545 1.765 RESID 35 (A): N 123.797 123.797 123.995 -0.198 RESID 35 (A): HA 4.478 4.478 4.348 0.130 RESID 35 (A): C 174.959 174.959 175.735 -0.776 RESID 35 (A): CA 50.867 50.867 50.950 -0.083 RESID 35 (A): CB 19.170 19.170 18.834 0.336 RESID 35 (A): H 8.725 8.725 7.716 1.009 RESID 36 (P): HA 4.583 4.583 4.473 0.110 RESID 36 (P): C 175.555 175.555 175.630 -0.075 RESID 36 (P): CA 63.002 63.002 63.265 -0.263 RESID 36 (P): CB 29.975 29.975 31.166 -1.191 RESID 37 (I): N 114.656 114.656 118.786 -4.130 RESID 37 (I): HA 4.400 4.400 4.640 -0.240 RESID 37 (I): C 176.204 176.204 175.618 0.586 RESID 37 (I): CA 61.111 61.111 59.285 1.826 RESID 37 (I): CB 41.642 41.642 41.005 0.637 RESID 37 (I): H 7.946 7.946 7.896 0.050 RESID 38 (T): N 109.332 109.332 114.508 -5.176 RESID 38 (T): HA 4.576 4.576 4.660 -0.084 RESID 38 (T): C 175.325 175.325 175.375 -0.050 RESID 38 (T): CA 61.858 61.858 62.204 -0.346 RESID 38 (T): CB 69.971 69.971 70.629 -0.658 RESID 38 (T): H 9.767 9.767 9.105 0.662 RESID 39 (G): N 109.326 109.326 109.576 -0.250 RESID 39 (G): C 169.390 169.390 171.735 -2.345 RESID 39 (G): CA 45.640 45.640 46.029 -0.389 RESID 39 (G): H 7.641 7.641 7.997 -0.356 RESID 40 (Y): N 113.638 113.638 118.246 -4.608 RESID 40 (Y): HA 5.352 5.352 5.788 -0.436 RESID 40 (Y): C 174.719 174.719 175.159 -0.440 RESID 40 (Y): CA 56.989 56.989 56.170 0.819 RESID 40 (Y): CB 43.319 43.319 42.877 0.442 RESID 40 (Y): H 8.470 8.470 8.722 -0.252 RESID 41 (R): N 125.140 125.140 121.881 3.259 RESID 41 (R): HA 5.282 5.282 5.379 -0.097 RESID 41 (R): C 173.714 173.714 175.077 -1.363 RESID 41 (R): CA 55.769 55.769 53.702 2.067 RESID 41 (R): CB 34.701 34.701 32.690 2.011 RESID 41 (R): H 9.148 9.148 8.928 0.220 RESID 42 (I): N 126.999 126.999 121.958 5.041 RESID 42 (I): HA 5.342 5.342 5.142 0.200 RESID 42 (I): C 174.706 174.706 174.953 -0.247 RESID 42 (I): CA 58.783 58.783 60.824 -2.041 RESID 42 (I): CB 40.394 40.394 40.754 -0.360 RESID 42 (I): H 9.237 9.237 8.850 0.387 RESID 43 (V): N 126.775 126.775 128.563 -1.788 RESID 43 (V): HA 5.348 5.348 4.909 0.439 RESID 43 (V): C 175.795 175.795 175.686 0.109 RESID 43 (V): CA 60.604 60.604 60.619 -0.015 RESID 43 (V): CB 35.179 35.179 32.606 2.572 RESID 43 (V): H 9.369 9.369 9.054 0.315 RESID 44 (Y): N 122.788 122.788 126.131 -3.343 RESID 44 (Y): HA 6.244 6.244 5.935 0.309 RESID 44 (Y): C 174.353 174.353 174.936 -0.583 RESID 44 (Y): CA 55.410 55.410 54.455 0.955 RESID 44 (Y): CB 43.350 43.350 40.541 2.809 RESID 44 (Y): H 9.253 9.253 8.897 0.356 RESID 45 (S): N 114.339 114.339 117.508 -3.169 RESID 45 (S): HA 5.208 5.208 4.914 0.294 RESID 45 (S): C 171.693 171.693 171.937 -0.244 RESID 45 (S): CA 55.870 55.870 55.224 0.646 RESID 45 (S): CB 65.646 65.646 65.898 -0.252 RESID 45 (S): H 8.797 8.797 9.037 -0.240 RESID 46 (P): HA 4.386 4.386 4.813 -0.427 RESID 46 (P): C 177.666 177.666 177.879 -0.213 RESID 46 (P): CA 62.692 62.692 61.811 0.881 RESID 46 (P): CB 32.017 32.017 32.025 -0.008 RESID 47 (S): N 118.732 118.732 120.014 -1.282 RESID 47 (S): HA 4.069 4.069 4.192 -0.123 RESID 47 (S): C 175.055 175.055 175.398 -0.343 RESID 47 (S): CA 60.992 60.992 60.668 0.324 RESID 47 (S): CB 63.541 63.541 63.246 0.295 RESID 47 (S): H 8.648 8.648 8.546 0.102 RESID 48 (V): N 117.213 117.213 114.424 2.789 RESID 48 (V): HA 4.082 4.082 4.375 -0.293 RESID 48 (V): C 175.456 175.456 174.774 0.682 RESID 48 (V): CA 62.987 62.987 61.289 1.698 RESID 48 (V): CB 32.869 32.869 31.421 1.448 RESID 48 (V): H 7.640 7.640 7.512 0.128 RESID 49 (E): N 119.528 119.528 117.720 1.808 RESID 49 (E): HA 4.148 4.148 4.021 0.127 RESID 49 (E): C 176.081 176.081 175.828 0.253 RESID 49 (E): CA 57.174 57.174 57.098 0.076 RESID 49 (E): CB 30.168 30.168 28.734 1.434 RESID 49 (E): H 8.150 8.150 7.719 0.431 RESID 50 (G): N 108.013 108.013 108.656 -0.643 RESID 50 (G): C 173.617 173.617 173.689 -0.072 RESID 50 (G): CA 45.410 45.410 44.710 0.700 RESID 50 (G): H 8.144 8.144 8.343 -0.199 RESID 51 (S): N 115.893 115.893 120.836 -4.943 RESID 51 (S): HA 4.604 4.604 4.767 -0.163 RESID 51 (S): CA 58.145 58.145 58.464 -0.319 RESID 51 (S): CB 64.429 64.429 63.423 1.006 RESID 51 (S): H 8.248 8.248 8.484 -0.236 RESID 52 (S): HA 4.795 4.795 5.478 -0.683 RESID 52 (S): C 173.840 173.840 173.875 -0.035 RESID 52 (S): CA 58.319 58.319 57.828 0.491 RESID 52 (S): CB 65.231 65.231 66.573 -1.342 RESID 53 (T): N 121.052 121.052 119.129 1.923 RESID 53 (T): HA 4.294 4.294 4.436 -0.142 RESID 53 (T): C 171.241 171.241 171.741 -0.500 RESID 53 (T): CA 62.799 62.799 61.508 1.291 RESID 53 (T): CB 70.995 70.995 72.231 -1.236 RESID 53 (T): H 8.344 8.344 8.590 -0.246 RESID 54 (E): N 125.190 125.190 124.919 0.271 RESID 54 (E): HA 5.614 5.614 5.525 0.089 RESID 54 (E): C 175.175 175.175 175.471 -0.296 RESID 54 (E): CA 54.512 54.512 54.381 0.131 RESID 54 (E): CB 33.671 33.671 31.555 2.116 RESID 54 (E): H 8.458 8.458 8.426 0.032 RESID 55 (L): N 125.745 125.745 126.239 -0.494 RESID 55 (L): HA 4.855 4.855 4.662 0.193 RESID 55 (L): C 175.121 175.121 175.290 -0.169 RESID 55 (L): CA 54.006 54.006 53.901 0.105 RESID 55 (L): CB 45.736 45.736 44.603 1.133 RESID 55 (L): H 9.755 9.755 8.700 1.055 RESID 56 (N): N 120.517 120.517 120.234 0.283 RESID 56 (N): HA 5.564 5.564 5.593 -0.029 RESID 56 (N): C 174.180 174.180 174.115 0.065 RESID 56 (N): CA 53.275 53.275 52.195 1.080 RESID 56 (N): CB 41.451 41.451 40.035 1.416 RESID 56 (N): H 8.727 8.727 8.499 0.228 RESID 57 (L): N 123.534 123.534 126.368 -2.834 RESID 57 (L): HA 5.135 5.135 5.046 0.089 RESID 57 (L): C 174.960 174.960 174.996 -0.036 RESID 57 (L): CA 52.125 52.125 51.543 0.582 RESID 57 (L): CB 44.808 44.808 44.453 0.355 RESID 57 (L): H 9.075 9.075 8.666 0.409 RESID 58 (P): HA 5.055 5.055 4.539 0.516 RESID 58 (P): C 176.897 176.897 178.414 -1.517 RESID 58 (P): CA 62.590 62.590 62.682 -0.092 RESID 58 (P): CB 33.867 33.867 32.109 1.758 RESID 59 (E): N 117.522 117.522 120.615 -3.093 RESID 59 (E): HA 3.981 3.981 4.093 -0.112 RESID 59 (E): C 175.246 175.246 176.612 -1.366 RESID 59 (E): CA 58.905 58.905 59.775 -0.870 RESID 59 (E): CB 28.924 28.924 28.860 0.064 RESID 59 (E): H 8.905 8.905 8.809 0.096 RESID 60 (T): N 106.153 106.153 111.583 -5.430 RESID 60 (T): HA 4.155 4.155 4.436 -0.281 RESID 60 (T): C 175.087 175.087 173.861 1.226 RESID 60 (T): CA 61.646 61.646 60.532 1.114 RESID 60 (T): CB 69.638 69.638 67.875 1.763 RESID 60 (T): H 7.056 7.056 7.918 -0.862 RESID 61 (A): N 125.590 125.590 124.223 1.367 RESID 61 (A): HA 4.350 4.350 4.189 0.161 RESID 61 (A): C 176.988 176.988 176.418 0.570 RESID 61 (A): CA 53.470 53.470 52.082 1.388 RESID 61 (A): CB 21.224 21.224 19.886 1.338 RESID 61 (A): H 7.808 7.808 8.139 -0.331 RESID 62 (N): HA 3.663 3.663 3.867 -0.204 RESID 62 (N): C 171.666 171.666 172.706 -1.040 RESID 62 (N): CA 52.178 52.178 52.249 -0.071 RESID 62 (N): CB 39.676 39.676 40.529 -0.853 RESID 63 (S): N 109.802 109.802 113.652 -3.850 RESID 63 (S): HA 4.341 4.341 4.520 -0.179 RESID 63 (S): C 172.378 172.378 172.461 -0.083 RESID 63 (S): CA 56.541 56.541 57.332 -0.791 RESID 63 (S): CB 65.498 65.498 65.146 0.352 RESID 63 (S): H 6.764 6.764 6.730 0.034 RESID 64 (V): N 117.873 117.873 122.063 -4.190 RESID 64 (V): HA 4.440 4.440 4.466 -0.026 RESID 64 (V): C 171.395 171.395 174.300 -2.905 RESID 64 (V): CA 60.744 60.744 60.160 0.584 RESID 64 (V): CB 35.091 35.091 35.761 -0.670 RESID 64 (V): H 8.793 8.793 8.745 0.048 RESID 65 (T): N 123.328 123.328 125.054 -1.726 RESID 65 (T): HA 4.703 4.703 4.512 0.191 RESID 65 (T): C 173.608 173.608 174.081 -0.473 RESID 65 (T): CA 62.094 62.094 62.516 -0.421 RESID 65 (T): CB 69.754 69.754 68.396 1.358 RESID 65 (T): H 8.377 8.377 8.510 -0.133 RESID 66 (L): N 130.029 130.029 127.871 2.158 RESID 66 (L): HA 4.351 4.351 4.231 0.120 RESID 66 (L): C 174.738 174.738 176.408 -1.670 RESID 66 (L): CA 53.558 53.558 54.678 -1.120 RESID 66 (L): CB 41.206 41.206 42.069 -0.863 RESID 66 (L): H 9.232 9.232 8.507 0.725 RESID 67 (S): N 117.107 117.107 115.112 1.995 RESID 67 (S): HA 4.936 4.936 4.997 -0.061 RESID 67 (S): C 172.509 172.509 174.021 -1.512 RESID 67 (S): CA 57.340 57.340 57.408 -0.068 RESID 67 (S): CB 66.115 66.115 66.927 -0.812 RESID 67 (S): H 8.174 8.174 8.440 -0.266 RESID 68 (D): N 116.924 116.924 117.889 -0.965 RESID 68 (D): HA 4.354 4.354 4.331 0.023 RESID 68 (D): C 175.654 175.654 175.027 0.627 RESID 68 (D): CA 55.602 55.602 55.803 -0.201 RESID 68 (D): CB 39.714 39.714 39.861 -0.147 RESID 68 (D): H 9.003 9.003 8.477 0.526 RESID 69 (L): N 116.713 116.713 116.471 0.242 RESID 69 (L): HA 4.336 4.336 4.241 0.095 RESID 69 (L): C 175.793 175.793 177.175 -1.382 RESID 69 (L): CA 53.547 53.547 54.793 -1.246 RESID 69 (L): CB 41.034 41.034 42.762 -1.728 RESID 69 (L): H 8.605 8.605 7.023 1.582 RESID 70 (Q): N 118.301 118.301 119.136 -0.835 RESID 70 (Q): HA 4.766 4.766 4.799 -0.033 RESID 70 (Q): C 174.178 174.178 173.717 0.461 RESID 70 (Q): CA 52.948 52.948 52.121 0.827 RESID 70 (Q): CB 30.626 30.626 31.858 -1.232 RESID 70 (Q): H 8.288 8.288 8.531 -0.243 RESID 71 (P): HA 5.252 5.252 4.191 1.061 RESID 71 (P): C 177.837 177.837 177.389 0.448 RESID 71 (P): CA 63.098 63.098 63.847 -0.749 RESID 71 (P): CB 33.393 33.393 31.556 1.837 RESID 72 (G): N 111.077 111.077 111.886 -0.809 RESID 72 (G): C 174.621 174.621 173.365 1.256 RESID 72 (G): CA 47.226 47.226 45.249 1.977 RESID 72 (G): H 7.348 7.348 8.429 -1.081 RESID 73 (V): N 120.434 120.434 118.841 1.593 RESID 73 (V): HA 4.112 4.112 4.350 -0.238 RESID 73 (V): C 173.963 173.963 174.680 -0.717 RESID 73 (V): CA 61.694 61.694 60.910 0.784 RESID 73 (V): CB 35.423 35.423 35.196 0.227 RESID 73 (V): H 7.670 7.670 8.382 -0.712 RESID 74 (Q): N 123.606 123.606 126.811 -3.205 RESID 74 (Q): HA 4.207 4.207 4.395 -0.188 RESID 74 (Q): C 174.283 174.283 174.440 -0.157 RESID 74 (Q): CA 56.505 56.505 55.463 1.042 RESID 74 (Q): CB 30.475 30.475 28.306 2.169 RESID 74 (Q): H 8.263 8.263 8.794 -0.531 RESID 75 (Y): N 127.153 127.153 128.438 -1.285 RESID 75 (Y): HA 4.740 4.740 4.920 -0.180 RESID 75 (Y): C 174.412 174.412 175.044 -0.632 RESID 75 (Y): CA 59.183 59.183 57.513 1.670 RESID 75 (Y): CB 40.881 40.881 39.863 1.018 RESID 75 (Y): H 8.916 8.916 8.960 -0.044 RESID 76 (N): N 120.363 120.363 124.125 -3.762 RESID 76 (N): HA 5.193 5.193 5.054 0.139 RESID 76 (N): C 174.903 174.903 174.505 0.398 RESID 76 (N): CA 52.839 52.839 52.941 -0.102 RESID 76 (N): CB 40.339 40.339 38.850 1.489 RESID 76 (N): H 9.014 9.014 8.964 0.050 RESID 77 (I): N 127.376 127.376 127.904 -0.528 RESID 77 (I): HA 4.648 4.648 4.377 0.272 RESID 77 (I): C 173.510 173.510 175.228 -1.718 RESID 77 (I): CA 61.356 61.356 61.299 0.057 RESID 77 (I): CB 40.911 40.911 38.323 2.588 RESID 77 (I): H 9.466 9.466 9.013 0.453 RESID 78 (T): N 124.282 124.282 126.327 -2.045 RESID 78 (T): HA 5.117 5.117 5.480 -0.363 RESID 78 (T): C 173.140 173.140 173.768 -0.628 RESID 78 (T): CA 61.961 61.961 61.006 0.955 RESID 78 (T): CB 70.244 70.244 69.526 0.718 RESID 78 (T): H 9.535 9.535 8.762 0.773 RESID 79 (I): N 125.033 125.033 126.509 -1.476 RESID 79 (I): HA 4.591 4.591 4.188 0.403 RESID 79 (I): C 173.827 173.827 174.806 -0.979 RESID 79 (I): CA 60.748 60.748 58.411 2.337 RESID 79 (I): CB 41.270 41.270 37.983 3.287 RESID 79 (I): H 8.974 8.974 8.352 0.622 RESID 80 (Y): N 122.647 122.647 125.125 -2.478 RESID 80 (Y): HA 4.519 4.519 4.566 -0.047 RESID 80 (Y): C 177.072 177.072 174.131 2.941 RESID 80 (Y): CA 56.401 56.401 55.883 0.518 RESID 80 (Y): CB 40.900 40.900 39.932 0.968 RESID 80 (Y): H 9.137 9.137 8.900 0.237 RESID 81 (A): N 124.412 124.412 127.800 -3.388 RESID 81 (A): HA 4.753 4.753 3.647 1.106 RESID 81 (A): C 175.811 175.811 175.077 0.734 RESID 81 (A): CA 51.657 51.657 51.065 0.592 RESID 81 (A): CB 21.316 21.316 19.192 2.124 RESID 81 (A): H 8.764 8.764 8.789 -0.025 RESID 82 (V): N 120.278 120.278 124.456 -4.178 RESID 82 (V): HA 4.613 4.613 4.511 0.102 RESID 82 (V): C 174.662 174.662 174.144 0.518 RESID 82 (V): CA 61.179 61.179 59.738 1.441 RESID 82 (V): CB 34.671 34.671 34.907 -0.236 RESID 82 (V): H 8.276 8.276 8.482 -0.206 RESID 83 (E): N 127.125 127.125 127.992 -0.867 RESID 83 (E): HA 4.537 4.537 4.743 -0.206 RESID 83 (E): C 175.133 175.133 176.220 -1.087 RESID 83 (E): CA 56.000 56.000 54.701 1.299 RESID 83 (E): CB 31.716 31.716 30.849 0.867 RESID 83 (E): H 8.849 8.849 8.792 0.057 RESID 84 (E): N 125.009 125.009 120.599 4.410 RESID 84 (E): HA 3.682 3.682 3.948 -0.266 RESID 84 (E): C 174.988 174.988 177.186 -2.198 RESID 84 (E): CA 59.362 59.362 59.714 -0.352 RESID 84 (E): CB 27.722 27.722 29.692 -1.970 RESID 84 (E): H 8.952 8.952 8.990 -0.038 RESID 85 (N): N 119.010 119.010 112.403 6.607 RESID 85 (N): HA 4.706 4.706 4.724 -0.018 RESID 85 (N): C 174.499 174.499 174.607 -0.108 RESID 85 (N): CA 53.953 53.953 53.442 0.511 RESID 85 (N): CB 39.030 39.030 38.906 0.124 RESID 85 (N): H 8.412 8.412 8.337 0.075 RESID 86 (Q): N 119.080 119.080 118.203 0.877 RESID 86 (Q): HA 4.604 4.604 4.567 0.037 RESID 86 (Q): C 174.270 174.270 173.579 0.691 RESID 86 (Q): CA 55.292 55.292 54.669 0.623 RESID 86 (Q): CB 32.011 32.011 32.528 -0.517 RESID 86 (Q): H 8.086 8.086 7.367 0.719 RESID 87 (E): N 120.589 120.589 119.466 1.123 RESID 87 (E): HA 5.214 5.214 4.816 0.398 RESID 87 (E): C 176.092 176.092 175.853 0.239 RESID 87 (E): CA 54.722 54.722 55.471 -0.749 RESID 87 (E): CB 33.715 33.715 30.906 2.809 RESID 87 (E): H 8.498 8.498 8.642 -0.144 RESID 88 (S): N 116.013 116.013 121.647 -5.634 RESID 88 (S): HA 4.547 4.547 4.412 0.135 RESID 88 (S): C 175.202 175.202 175.164 0.038 RESID 88 (S): CA 58.211 58.211 59.309 -1.098 RESID 88 (S): CB 66.959 66.959 63.989 2.970 RESID 88 (S): H 8.954 8.954 8.883 0.071 RESID 89 (T): N 114.798 114.798 113.743 1.055 RESID 89 (T): HA 4.520 4.520 4.317 0.203 RESID 89 (T): C 173.754 173.754 173.281 0.473 RESID 89 (T): CA 61.673 61.673 61.838 -0.165 RESID 89 (T): CB 69.286 69.286 68.376 0.910 RESID 89 (T): H 8.559 8.559 8.417 0.142 RESID 90 (P): HA 4.155 4.155 4.770 -0.615 RESID 90 (P): C 177.970 177.970 176.614 1.356 RESID 90 (P): CA 62.725 62.725 61.327 1.398 RESID 90 (P): CB 32.403 32.403 32.892 -0.489 RESID 91 (V): N 120.679 120.679 123.586 -2.907 RESID 91 (V): HA 4.277 4.277 3.959 0.318 RESID 91 (V): C 173.958 173.958 174.693 -0.735 RESID 91 (V): CA 61.598 61.598 62.415 -0.817 RESID 91 (V): CB 33.947 33.947 32.941 1.006 RESID 91 (V): H 8.189 8.189 8.453 -0.264 RESID 92 (V): N 125.593 125.593 127.226 -1.633 RESID 92 (V): HA 5.007 5.007 4.680 0.327 RESID 92 (V): C 176.045 176.045 175.505 0.540 RESID 92 (V): CA 61.361 61.361 60.631 0.730 RESID 92 (V): CB 34.134 34.134 31.655 2.479 RESID 92 (V): H 8.300 8.300 8.500 -0.200 RESID 93 (I): N 127.733 127.733 125.057 2.676 RESID 93 (I): HA 4.416 4.416 4.677 -0.261 RESID 93 (I): C 174.071 174.071 174.510 -0.439 RESID 93 (I): CA 59.838 59.838 60.049 -0.211 RESID 93 (I): CB 42.232 42.232 39.476 2.756 RESID 93 (I): H 9.471 9.471 9.005 0.466 RESID 94 (Q): N 123.610 123.610 127.181 -3.571 RESID 94 (Q): HA 5.541 5.541 4.937 0.604 RESID 94 (Q): C 175.328 175.328 175.302 0.026 RESID 94 (Q): CA 54.582 54.582 54.712 -0.130 RESID 94 (Q): CB 32.029 32.029 29.657 2.372 RESID 94 (Q): H 8.522 8.522 8.699 -0.177 RESID 95 (Q): N 123.044 123.044 124.548 -1.504 RESID 95 (Q): HA 4.510 4.510 4.634 -0.124 RESID 95 (Q): C 173.530 173.530 174.406 -0.876 RESID 95 (Q): CA 54.922 54.922 54.285 0.637 RESID 95 (Q): CB 32.523 32.523 32.357 0.166 RESID 95 (Q): H 8.893 8.893 8.946 -0.053 RESID 96 (E): N 128.881 128.881 126.678 2.203 RESID 96 (E): HA 5.743 5.743 4.891 0.852 RESID 96 (E): C 178.926 178.926 176.708 2.218 RESID 96 (E): CA 54.819 54.819 54.986 -0.167 RESID 96 (E): CB 31.525 31.525 30.806 0.719 RESID 96 (E): H 8.913 8.913 8.771 0.142 RESID 97 (T): N 116.022 116.022 119.846 -3.824 RESID 97 (T): HA 4.344 4.344 4.440 -0.096 RESID 97 (T): C 176.660 176.660 175.783 0.877 RESID 97 (T): CA 61.453 61.453 62.633 -1.181 RESID 97 (T): CB 69.742 69.742 69.401 0.341 RESID 97 (T): H 8.740 8.740 8.853 -0.113 RESID 98 (T): N 110.068 110.068 121.632 -11.564 RESID 98 (T): HA 4.270 4.270 4.281 -0.011 RESID 98 (T): C 173.859 173.859 175.080 -1.221 RESID 98 (T): CA 62.659 62.659 64.050 -1.391 RESID 98 (T): CB 69.654 69.654 69.121 0.533 RESID 98 (T): H 7.287 7.287 8.739 -1.452 RESID 99 (G): N 103.540 103.540 107.955 -4.415 RESID 99 (G): C 174.225 174.225 173.111 1.114 RESID 99 (G): CA 44.955 44.955 44.441 0.514 RESID 99 (G): H 8.033 8.033 8.023 0.010 RESID 100 (T): N 114.887 114.887 117.302 -2.415 RESID 100 (T): HA 4.623 4.623 4.692 -0.069 RESID 100 (T): C 172.336 172.336 173.476 -1.140 RESID 100 (T): CA 59.775 59.775 61.098 -1.323 RESID 100 (T): CB 70.644 70.644 69.153 1.490 RESID 100 (T): H 8.055 8.055 8.157 -0.102 RESID 101 (P): HA 4.499 4.499 4.413 0.086 RESID 101 (P): C 177.344 177.344 176.218 1.126 RESID 101 (P): CA 63.108 63.108 63.514 -0.406 RESID 101 (P): CB 32.286 32.286 30.780 1.506 RESID 102 (R): N 122.476 122.476 122.787 -0.311 RESID 102 (R): HA 4.314 4.314 4.491 -0.177 RESID 102 (R): C 176.790 176.790 175.839 0.951 RESID 102 (R): CA 56.404 56.404 55.984 0.420 RESID 102 (R): CB 31.265 31.265 31.087 0.178 RESID 102 (R): H 8.771 8.771 8.158 0.613 RESID 103 (S): HA 4.523 4.523 4.635 -0.112 RESID 103 (S): CA 58.311 58.311 57.829 0.482 RESID 103 (S): CB 64.168 64.168 63.321 0.847 RESID 104 (D): N 122.461 122.461 125.156 -2.695 RESID 104 (D): HA 4.648 4.648 4.700 -0.052 RESID 104 (D): CA 54.566 54.566 54.303 0.263 RESID 104 (D): CB 41.383 41.383 41.588 -0.205 RESID 104 (D): H 8.418 8.418 8.607 -0.189 RESID 105 (G): N 109.250 109.250 111.121 -1.871 RESID 105 (G): C 173.987 173.987 174.507 -0.520 RESID 105 (G): CA 45.773 45.773 45.358 0.415 RESID 105 (G): H 8.390 8.390 8.886 -0.496 N HA C CA CB H RESID 7 (T): ----- -0.058 ----- 1.292 0.205 ----- RESID 8 (T): -5.396 0.097 -0.983 -1.215 0.804 -0.208 RESID 9 (A): -1.159 -0.233 -1.174 0.634 0.078 0.039 RESID 10 (P): ----- -0.214 -0.122 0.299 -1.144 ----- RESID 11 (D): -2.554 -0.358 -1.135 0.151 -4.278 0.810 RESID 12 (A): -3.391 -0.169 0.532 0.242 -0.768 -0.148 RESID 13 (P): ----- -0.430 ----- -0.505 0.485 ----- RESID 14 (P): ----- 0.178 -0.270 0.147 0.118 ----- RESID 15 (D): -1.678 0.182 -1.853 0.672 1.251 0.001 RESID 16 (P): ----- 0.585 0.905 0.312 -1.302 ----- RESID 17 (T): -1.426 0.006 -1.461 -0.375 2.084 0.746 RESID 18 (V): -3.674 0.147 -0.568 0.266 0.178 -0.102 RESID 19 (D): 1.647 0.106 -0.148 -0.440 1.982 0.103 RESID 20 (Q): -2.485 -0.154 -0.368 0.863 -0.893 -0.084 RESID 21 (V): -2.234 0.424 -0.781 -0.658 1.284 -0.217 RESID 22 (D): 3.644 -0.267 -0.111 1.304 -2.766 0.124 RESID 23 (D): -3.155 0.214 -0.855 -0.974 -0.006 -0.692 RESID 24 (T): -9.806 0.051 1.022 -0.619 3.769 -0.697 RESID 25 (S): 1.396 0.395 -0.014 -0.443 1.878 0.402 RESID 26 (I): -3.545 -0.490 0.360 0.683 2.211 -0.530 RESID 27 (V): 1.292 -0.255 0.731 1.954 0.476 -0.133 RESID 28 (V): 3.685 -0.029 -0.472 0.969 -0.950 -0.228 RESID 29 (R): -0.931 -0.251 -0.928 0.353 1.210 0.630 RESID 30 (W): -7.435 -0.257 -0.629 2.949 -0.426 -0.698 RESID 31 (S): ----- 0.124 -1.687 0.175 1.992 ----- RESID 32 (R): -2.462 0.189 1.106 0.242 2.438 0.635 RESID 33 (P): ----- -0.141 -1.392 1.084 0.172 ----- RESID 34 (Q): 2.737 -0.167 1.548 1.024 0.870 1.765 RESID 35 (A): -0.198 0.130 -0.776 -0.083 0.336 1.009 RESID 36 (P): ----- 0.110 -0.075 -0.263 -1.191 ----- RESID 37 (I): -4.130 -0.240 0.586 1.826 0.637 0.050 RESID 38 (T): -5.176 -0.084 -0.050 -0.346 -0.658 0.662 RESID 39 (G): -0.250 ----- -2.345 -0.389 ----- -0.356 RESID 40 (Y): -4.608 -0.436 -0.440 0.819 0.442 -0.252 RESID 41 (R): 3.259 -0.097 -1.363 2.067 2.011 0.220 RESID 42 (I): 5.041 0.200 -0.247 -2.041 -0.360 0.387 RESID 43 (V): -1.788 0.439 0.109 -0.015 2.572 0.315 RESID 44 (Y): -3.343 0.309 -0.583 0.955 2.809 0.356 RESID 45 (S): -3.169 0.294 -0.244 0.646 -0.252 -0.240 RESID 46 (P): ----- -0.427 -0.213 0.881 -0.008 ----- RESID 47 (S): -1.282 -0.123 -0.343 0.324 0.295 0.102 RESID 48 (V): 2.789 -0.293 0.682 1.698 1.448 0.128 RESID 49 (E): 1.808 0.127 0.253 0.076 1.434 0.431 RESID 50 (G): -0.643 ----- -0.072 0.700 ----- -0.199 RESID 51 (S): -4.943 -0.163 ----- -0.319 1.006 -0.236 RESID 52 (S): ----- -0.683 -0.035 0.491 -1.342 ----- RESID 53 (T): 1.923 -0.142 -0.500 1.291 -1.236 -0.246 RESID 54 (E): 0.271 0.089 -0.296 0.131 2.116 0.032 RESID 55 (L): -0.494 0.193 -0.169 0.105 1.133 1.055 RESID 56 (N): 0.283 -0.029 0.065 1.080 1.416 0.228 RESID 57 (L): -2.834 0.089 -0.036 0.582 0.355 0.409 RESID 58 (P): ----- 0.516 -1.517 -0.092 1.758 ----- RESID 59 (E): -3.093 -0.112 -1.366 -0.870 0.064 0.096 RESID 60 (T): -5.430 -0.281 1.226 1.114 1.763 -0.862 RESID 61 (A): 1.367 0.161 0.570 1.388 1.338 -0.331 RESID 62 (N): ----- -0.204 -1.040 -0.071 -0.853 ----- RESID 63 (S): -3.850 -0.179 -0.083 -0.791 0.352 0.034 RESID 64 (V): -4.190 -0.026 -2.905 0.584 -0.670 0.048 RESID 65 (T): -1.726 0.191 -0.473 -0.421 1.358 -0.133 RESID 66 (L): 2.158 0.120 -1.670 -1.120 -0.863 0.725 RESID 67 (S): 1.995 -0.061 -1.512 -0.068 -0.812 -0.266 RESID 68 (D): -0.965 0.023 0.627 -0.201 -0.147 0.526 RESID 69 (L): 0.242 0.095 -1.382 -1.246 -1.728 1.582 RESID 70 (Q): -0.835 -0.033 0.461 0.827 -1.232 -0.243 RESID 71 (P): ----- 1.061 0.448 -0.749 1.837 ----- RESID 72 (G): -0.809 ----- 1.256 1.977 ----- -1.081 RESID 73 (V): 1.593 -0.238 -0.717 0.784 0.227 -0.712 RESID 74 (Q): -3.205 -0.188 -0.157 1.042 2.169 -0.531 RESID 75 (Y): -1.285 -0.180 -0.632 1.670 1.018 -0.044 RESID 76 (N): -3.762 0.139 0.398 -0.102 1.489 0.050 RESID 77 (I): -0.528 0.272 -1.718 0.057 2.588 0.453 RESID 78 (T): -2.045 -0.363 -0.628 0.955 0.718 0.773 RESID 79 (I): -1.476 0.403 -0.979 2.337 3.287 0.622 RESID 80 (Y): -2.478 -0.047 2.941 0.518 0.968 0.237 RESID 81 (A): -3.388 1.106 0.734 0.592 2.124 -0.025 RESID 82 (V): -4.178 0.102 0.518 1.441 -0.236 -0.206 RESID 83 (E): -0.867 -0.206 -1.087 1.299 0.867 0.057 RESID 84 (E): 4.410 -0.266 -2.198 -0.352 -1.970 -0.038 RESID 85 (N): 6.607 -0.018 -0.108 0.511 0.124 0.075 RESID 86 (Q): 0.877 0.037 0.691 0.623 -0.517 0.719 RESID 87 (E): 1.123 0.398 0.239 -0.749 2.809 -0.144 RESID 88 (S): -5.634 0.135 0.038 -1.098 2.970 0.071 RESID 89 (T): 1.055 0.203 0.473 -0.165 0.910 0.142 RESID 90 (P): ----- -0.615 1.356 1.398 -0.489 ----- RESID 91 (V): -2.907 0.318 -0.735 -0.817 1.006 -0.264 RESID 92 (V): -1.633 0.327 0.540 0.730 2.479 -0.200 RESID 93 (I): 2.676 -0.261 -0.439 -0.211 2.756 0.466 RESID 94 (Q): -3.571 0.604 0.026 -0.130 2.372 -0.177 RESID 95 (Q): -1.504 -0.124 -0.876 0.637 0.166 -0.053 RESID 96 (E): 2.203 0.852 2.218 -0.167 0.719 0.142 RESID 97 (T): -3.824 -0.096 0.877 -1.181 0.341 -0.113 RESID 98 (T): -11.564 -0.011 -1.221 -1.391 0.533 -1.452 RESID 99 (G): -4.415 ----- 1.114 0.514 ----- 0.010 RESID 100 (T): -2.415 -0.069 -1.140 -1.323 1.490 -0.102 RESID 101 (P): ----- 0.086 1.126 -0.406 1.506 ----- RESID 102 (R): -0.311 -0.177 0.951 0.420 0.178 0.613 RESID 103 (S): ----- -0.112 ----- 0.482 0.847 ----- RESID 104 (D): -2.695 -0.052 ----- 0.263 -0.205 -0.189 RESID 105 (G): -1.871 ----- -0.520 0.415 ----- -0.496 DATA CS_STAT_INFO N RMS: 3.390 ppm Count: 83 Average Difference: 1.380 +/- 3.115 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 105 Average Difference: -0.019 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 1.013 ppm Count: 94 Average Difference: 0.225 +/- 0.993 ppm DATA CS_STAT_INFO CA RMS: 0.943 ppm Count: 100 Average Difference: -0.302 +/- 0.898 ppm DATA CS_STAT_INFO CB RMS: 1.515 ppm Count: 95 Average Difference: -0.627 +/- 1.386 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 83 Average Difference: -0.062 +/- 0.519 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.623 4.623 4.435 0.188 RESID 3 (H): CA 56.936 56.936 56.899 0.037 RESID 3 (H): CB 31.271 31.271 28.103 3.168 RESID 7 (T): HA 4.470 4.470 4.320 0.150 RESID 7 (T): CA 61.923 61.923 63.115 -1.192 RESID 7 (T): CB 70.142 70.142 69.067 1.075 RESID 8 (T): N 116.706 116.706 119.497 -2.791 RESID 8 (T): HA 4.371 4.371 4.435 -0.064 RESID 8 (T): C 173.590 173.590 172.892 0.698 RESID 8 (T): CA 61.606 61.606 61.737 -0.131 RESID 8 (T): CB 70.303 70.303 69.598 0.705 RESID 8 (T): H 8.238 8.238 7.774 0.464 RESID 9 (A): N 127.030 127.030 129.820 -2.790 RESID 9 (A): HA 4.293 4.293 4.720 -0.427 RESID 9 (A): C 175.005 175.005 174.860 0.145 RESID 9 (A): CA 50.813 50.813 49.868 0.945 RESID 9 (A): CB 18.430 18.430 19.745 -1.315 RESID 9 (A): H 8.220 8.220 8.112 0.108 RESID 10 (P): HA 4.329 4.329 4.499 -0.170 RESID 10 (P): C 175.138 175.138 175.563 -0.425 RESID 10 (P): CA 62.797 62.797 62.540 0.257 RESID 10 (P): CB 31.837 31.837 32.726 -0.889 RESID 11 (D): N 116.244 116.244 121.357 -5.113 RESID 11 (D): HA 4.410 4.410 4.800 -0.390 RESID 11 (D): C 174.009 174.009 175.852 -1.843 RESID 11 (D): CA 53.383 53.383 53.534 -0.151 RESID 11 (D): CB 39.829 39.829 44.014 -4.186 RESID 11 (D): H 9.038 9.038 8.299 0.739 RESID 12 (A): N 120.012 120.012 125.198 -5.186 RESID 12 (A): HA 4.467 4.467 4.386 0.081 RESID 12 (A): C 175.669 175.669 175.383 0.286 RESID 12 (A): CA 50.240 50.240 50.768 -0.528 RESID 12 (A): CB 17.910 17.910 18.352 -0.442 RESID 12 (A): H 7.944 7.944 8.186 -0.242 RESID 13 (P): HA 4.489 4.489 4.746 -0.257 RESID 13 (P): CA 61.325 61.325 61.915 -0.590 RESID 13 (P): CB 31.829 31.829 31.468 0.361 RESID 14 (P): HA 4.486 4.486 4.316 0.170 RESID 14 (P): C 175.966 175.966 176.315 -0.349 RESID 14 (P): CA 62.995 62.995 62.681 0.314 RESID 14 (P): CB 32.629 32.629 32.435 0.194 RESID 15 (D): N 117.405 117.405 121.277 -3.872 RESID 15 (D): HA 4.558 4.558 4.442 0.116 RESID 15 (D): C 173.011 173.011 174.969 -1.958 RESID 15 (D): CA 54.230 54.230 54.961 -0.731 RESID 15 (D): CB 41.322 41.322 40.183 1.139 RESID 15 (D): H 8.470 8.470 8.552 -0.082 RESID 16 (P): HA 5.352 5.352 4.680 0.672 RESID 16 (P): C 177.534 177.534 176.508 1.026 RESID 16 (P): CA 63.604 63.604 62.999 0.605 RESID 16 (P): CB 31.484 31.484 32.905 -1.421 RESID 17 (T): N 117.955 117.955 118.626 -0.671 RESID 17 (T): HA 4.563 4.563 4.600 -0.037 RESID 17 (T): C 172.578 172.578 174.021 -1.443 RESID 17 (T): CA 61.093 61.093 61.427 -0.334 RESID 17 (T): CB 72.478 72.478 70.559 1.919 RESID 17 (T): H 9.415 9.415 8.634 0.781 RESID 18 (V): N 124.494 124.494 127.710 -3.216 RESID 18 (V): HA 4.372 4.372 4.197 0.175 RESID 18 (V): C 175.392 175.392 175.820 -0.428 RESID 18 (V): CA 62.850 62.850 62.916 -0.066 RESID 18 (V): CB 32.074 32.074 32.475 -0.401 RESID 18 (V): H 8.645 8.645 8.725 -0.080 RESID 19 (D): N 129.904 129.904 127.944 1.960 RESID 19 (D): HA 4.723 4.723 4.585 0.138 RESID 19 (D): C 175.427 175.427 175.681 -0.254 RESID 19 (D): CA 54.903 54.903 55.680 -0.777 RESID 19 (D): CB 44.271 44.271 42.029 2.241 RESID 19 (D): H 8.805 8.805 8.688 0.117 RESID 20 (Q): N 115.835 115.835 118.718 -2.883 RESID 20 (Q): HA 4.450 4.450 4.598 -0.148 RESID 20 (Q): C 173.593 173.593 174.068 -0.475 RESID 20 (Q): CA 55.945 55.945 54.905 1.040 RESID 20 (Q): CB 31.989 31.989 32.525 -0.536 RESID 20 (Q): H 7.431 7.431 7.861 -0.430 RESID 21 (V): N 122.956 122.956 123.337 -0.381 RESID 21 (V): HA 4.719 4.719 4.208 0.511 RESID 21 (V): C 173.753 173.753 174.681 -0.928 RESID 21 (V): CA 61.319 61.319 61.284 0.035 RESID 21 (V): CB 35.003 35.003 32.552 2.451 RESID 21 (V): H 8.317 8.317 8.441 -0.124 RESID 22 (D): N 129.722 129.722 127.228 2.494 RESID 22 (D): HA 4.754 4.754 5.212 -0.458 RESID 22 (D): C 176.114 176.114 176.741 -0.627 RESID 22 (D): CA 53.639 53.639 52.311 1.328 RESID 22 (D): CB 41.377 41.377 43.679 -2.303 RESID 22 (D): H 8.778 8.778 8.477 0.301 RESID 23 (D): N 115.970 115.970 118.822 -2.852 RESID 23 (D): HA 4.634 4.634 4.442 0.192 RESID 23 (D): C 175.820 175.820 176.442 -0.622 RESID 23 (D): CA 56.327 56.327 56.822 -0.495 RESID 23 (D): CB 40.906 40.906 40.781 0.125 RESID 23 (D): H 8.049 8.049 8.741 -0.692 RESID 24 (T): N 97.756 97.756 108.746 -10.990 RESID 24 (T): HA 4.566 4.566 4.477 0.089 RESID 24 (T): C 174.274 174.274 173.288 0.986 RESID 24 (T): CA 59.595 59.595 61.203 -1.608 RESID 24 (T): CB 71.670 71.670 68.928 2.742 RESID 24 (T): H 7.392 7.392 8.156 -0.764 RESID 25 (S): N 116.249 116.249 116.241 0.008 RESID 25 (S): HA 5.440 5.440 5.425 0.015 RESID 25 (S): C 171.891 171.891 172.432 -0.541 RESID 25 (S): CA 57.670 57.670 58.210 -0.540 RESID 25 (S): CB 67.439 67.439 66.129 1.310 RESID 25 (S): H 7.693 7.693 7.644 0.049 RESID 26 (I): N 118.594 118.594 123.282 -4.688 RESID 26 (I): HA 4.414 4.414 4.811 -0.397 RESID 26 (I): C 174.020 174.020 173.567 0.453 RESID 26 (I): CA 61.134 61.134 60.358 0.776 RESID 26 (I): CB 45.088 45.088 43.144 1.944 RESID 26 (I): H 8.141 8.141 8.671 -0.530 RESID 27 (V): N 126.778 126.778 124.437 2.341 RESID 27 (V): HA 4.973 4.973 5.251 -0.278 RESID 27 (V): C 175.692 175.692 174.897 0.795 RESID 27 (V): CA 61.449 61.449 59.538 1.911 RESID 27 (V): CB 33.813 33.813 33.316 0.497 RESID 27 (V): H 8.642 8.642 8.330 0.312 RESID 28 (V): N 127.624 127.624 124.235 3.389 RESID 28 (V): HA 4.860 4.860 4.893 -0.033 RESID 28 (V): C 173.467 173.467 173.967 -0.500 RESID 28 (V): CA 60.454 60.454 59.455 0.999 RESID 28 (V): CB 34.952 34.952 35.798 -0.846 RESID 28 (V): H 8.656 8.656 8.906 -0.250 RESID 29 (R): N 123.905 123.905 125.130 -1.225 RESID 29 (R): HA 4.717 4.717 4.940 -0.223 RESID 29 (R): C 174.147 174.147 175.073 -0.926 RESID 29 (R): CA 54.866 54.866 54.623 0.243 RESID 29 (R): CB 34.191 34.191 32.790 1.401 RESID 29 (R): H 9.075 9.075 8.422 0.653 RESID 30 (W): N 116.284 116.284 123.959 -7.675 RESID 30 (W): HA 4.846 4.846 5.075 -0.229 RESID 30 (W): C 174.778 174.778 175.251 -0.473 RESID 30 (W): CA 57.535 57.535 54.690 2.845 RESID 30 (W): CB 30.298 30.298 31.346 -1.048 RESID 30 (W): H 7.512 7.512 8.034 -0.522 RESID 31 (S): HA 4.747 4.747 4.612 0.135 RESID 31 (S): C 172.773 172.773 174.466 -1.693 RESID 31 (S): CA 57.875 57.875 57.291 0.584 RESID 31 (S): CB 64.093 64.093 63.188 0.905 RESID 32 (R): N 122.062 122.062 126.672 -4.610 RESID 32 (R): HA 4.879 4.879 4.688 0.191 RESID 32 (R): C 175.788 175.788 175.053 0.735 RESID 32 (R): CA 55.285 55.285 56.123 -0.838 RESID 32 (R): CB 31.420 31.420 29.170 2.250 RESID 32 (R): H 8.337 8.337 7.974 0.363 RESID 33 (P): HA 4.476 4.476 4.571 -0.095 RESID 33 (P): C 175.739 175.739 176.723 -0.984 RESID 33 (P): CA 62.966 62.966 61.657 1.309 RESID 33 (P): CB 32.975 32.975 32.978 -0.003 RESID 34 (Q): N 122.510 122.510 120.599 1.911 RESID 34 (Q): HA 4.154 4.154 4.208 -0.054 RESID 34 (Q): C 177.396 177.396 175.720 1.676 RESID 34 (Q): CA 57.503 57.503 56.635 0.869 RESID 34 (Q): CB 29.646 29.646 28.824 0.822 RESID 34 (Q): H 10.310 10.310 8.550 1.760 RESID 35 (A): N 123.797 123.797 124.317 -0.520 RESID 35 (A): HA 4.478 4.478 4.371 0.107 RESID 35 (A): C 174.959 174.959 175.529 -0.570 RESID 35 (A): CA 50.867 50.867 50.859 0.008 RESID 35 (A): CB 19.170 19.170 18.907 0.264 RESID 35 (A): H 8.725 8.725 7.902 0.823 RESID 36 (P): HA 4.583 4.583 4.405 0.178 RESID 36 (P): C 175.555 175.555 175.941 -0.386 RESID 36 (P): CA 63.002 63.002 63.387 -0.385 RESID 36 (P): CB 29.975 29.975 31.539 -1.564 RESID 37 (I): N 114.656 114.656 118.774 -4.118 RESID 37 (I): HA 4.400 4.400 4.597 -0.197 RESID 37 (I): C 176.204 176.204 175.743 0.461 RESID 37 (I): CA 61.111 61.111 59.328 1.783 RESID 37 (I): CB 41.642 41.642 40.838 0.804 RESID 37 (I): H 7.946 7.946 7.896 0.050 RESID 38 (T): N 109.332 109.332 114.495 -5.163 RESID 38 (T): HA 4.576 4.576 4.713 -0.137 RESID 38 (T): C 175.325 175.325 175.457 -0.132 RESID 38 (T): CA 61.858 61.858 62.184 -0.326 RESID 38 (T): CB 69.971 69.971 70.714 -0.743 RESID 38 (T): H 9.767 9.767 9.059 0.708 RESID 39 (G): N 109.326 109.326 109.658 -0.332 RESID 39 (G): C 169.390 169.390 171.762 -2.372 RESID 39 (G): CA 45.640 45.640 45.982 -0.342 RESID 39 (G): H 7.641 7.641 8.001 -0.360 RESID 40 (Y): N 113.638 113.638 118.194 -4.556 RESID 40 (Y): HA 5.352 5.352 5.728 -0.376 RESID 40 (Y): C 174.719 174.719 175.088 -0.369 RESID 40 (Y): CA 56.989 56.989 56.389 0.600 RESID 40 (Y): CB 43.319 43.319 42.810 0.509 RESID 40 (Y): H 8.470 8.470 8.748 -0.278 RESID 41 (R): N 125.140 125.140 121.885 3.255 RESID 41 (R): HA 5.282 5.282 5.364 -0.082 RESID 41 (R): C 173.714 173.714 175.116 -1.402 RESID 41 (R): CA 55.769 55.769 53.767 2.002 RESID 41 (R): CB 34.701 34.701 32.723 1.978 RESID 41 (R): H 9.148 9.148 8.943 0.205 RESID 42 (I): N 126.999 126.999 122.286 4.713 RESID 42 (I): HA 5.342 5.342 5.126 0.216 RESID 42 (I): C 174.706 174.706 174.999 -0.293 RESID 42 (I): CA 58.783 58.783 60.832 -2.049 RESID 42 (I): CB 40.394 40.394 40.624 -0.230 RESID 42 (I): H 9.237 9.237 8.823 0.414 RESID 43 (V): N 126.775 126.775 128.995 -2.220 RESID 43 (V): HA 5.348 5.348 4.902 0.446 RESID 43 (V): C 175.795 175.795 175.505 0.290 RESID 43 (V): CA 60.604 60.604 61.140 -0.536 RESID 43 (V): CB 35.179 35.179 32.965 2.214 RESID 43 (V): H 9.369 9.369 9.021 0.348 RESID 44 (Y): N 122.788 122.788 126.707 -3.919 RESID 44 (Y): HA 6.244 6.244 5.934 0.310 RESID 44 (Y): C 174.353 174.353 175.092 -0.739 RESID 44 (Y): CA 55.410 55.410 54.426 0.984 RESID 44 (Y): CB 43.350 43.350 40.384 2.966 RESID 44 (Y): H 9.253 9.253 8.980 0.273 RESID 45 (S): N 114.339 114.339 117.504 -3.165 RESID 45 (S): HA 5.208 5.208 4.855 0.353 RESID 45 (S): C 171.693 171.693 172.099 -0.406 RESID 45 (S): CA 55.870 55.870 55.274 0.596 RESID 45 (S): CB 65.646 65.646 65.869 -0.223 RESID 45 (S): H 8.797 8.797 9.045 -0.248 RESID 46 (P): HA 4.386 4.386 4.790 -0.404 RESID 46 (P): C 177.666 177.666 176.870 0.796 RESID 46 (P): CA 62.692 62.692 61.921 0.771 RESID 46 (P): CB 32.017 32.017 31.909 0.108 RESID 47 (S): N 118.732 118.732 118.563 0.169 RESID 47 (S): HA 4.069 4.069 4.274 -0.205 RESID 47 (S): C 175.055 175.055 175.473 -0.418 RESID 47 (S): CA 60.992 60.992 60.606 0.386 RESID 47 (S): CB 63.541 63.541 63.166 0.375 RESID 47 (S): H 8.648 8.648 8.658 -0.010 RESID 48 (V): N 117.213 117.213 115.836 1.377 RESID 48 (V): HA 4.082 4.082 4.194 -0.112 RESID 48 (V): C 175.456 175.456 175.272 0.184 RESID 48 (V): CA 62.987 62.987 62.146 0.841 RESID 48 (V): CB 32.869 32.869 32.680 0.189 RESID 48 (V): H 7.640 7.640 7.705 -0.065 RESID 49 (E): N 119.528 119.528 119.397 0.131 RESID 49 (E): HA 4.148 4.148 4.297 -0.149 RESID 49 (E): C 176.081 176.081 174.431 1.650 RESID 49 (E): CA 57.174 57.174 56.889 0.285 RESID 49 (E): CB 30.168 30.168 30.472 -0.304 RESID 49 (E): H 8.150 8.150 7.773 0.377 RESID 50 (G): N 108.013 108.013 109.310 -1.297 RESID 50 (G): C 173.617 173.617 173.473 0.144 RESID 50 (G): CA 45.410 45.410 44.554 0.856 RESID 50 (G): H 8.144 8.144 8.130 0.014 RESID 51 (S): N 115.893 115.893 117.398 -1.505 RESID 51 (S): HA 4.604 4.604 4.598 0.006 RESID 51 (S): CA 58.145 58.145 59.175 -1.030 RESID 51 (S): CB 64.429 64.429 63.985 0.444 RESID 51 (S): H 8.248 8.248 8.503 -0.255 RESID 52 (S): HA 4.795 4.795 5.575 -0.780 RESID 52 (S): C 173.840 173.840 173.849 -0.009 RESID 52 (S): CA 58.319 58.319 57.555 0.764 RESID 52 (S): CB 65.231 65.231 66.355 -1.124 RESID 53 (T): N 121.052 121.052 119.067 1.985 RESID 53 (T): HA 4.294 4.294 4.416 -0.122 RESID 53 (T): C 171.241 171.241 171.771 -0.530 RESID 53 (T): CA 62.799 62.799 61.530 1.269 RESID 53 (T): CB 70.995 70.995 72.299 -1.304 RESID 53 (T): H 8.344 8.344 8.519 -0.175 RESID 54 (E): N 125.190 125.190 126.016 -0.826 RESID 54 (E): HA 5.614 5.614 5.615 -0.001 RESID 54 (E): C 175.175 175.175 175.431 -0.256 RESID 54 (E): CA 54.512 54.512 54.164 0.348 RESID 54 (E): CB 33.671 33.671 31.379 2.292 RESID 54 (E): H 8.458 8.458 8.503 -0.045 RESID 55 (L): N 125.745 125.745 126.572 -0.827 RESID 55 (L): HA 4.855 4.855 4.745 0.110 RESID 55 (L): C 175.121 175.121 174.832 0.289 RESID 55 (L): CA 54.006 54.006 53.962 0.044 RESID 55 (L): CB 45.736 45.736 44.968 0.769 RESID 55 (L): H 9.755 9.755 8.766 0.989 RESID 56 (N): N 120.517 120.517 120.512 0.005 RESID 56 (N): HA 5.564 5.564 5.748 -0.184 RESID 56 (N): C 174.180 174.180 174.095 0.085 RESID 56 (N): CA 53.275 53.275 52.286 0.989 RESID 56 (N): CB 41.451 41.451 39.966 1.485 RESID 56 (N): H 8.727 8.727 8.518 0.209 RESID 57 (L): N 123.534 123.534 126.237 -2.703 RESID 57 (L): HA 5.135 5.135 5.059 0.076 RESID 57 (L): C 174.960 174.960 175.008 -0.048 RESID 57 (L): CA 52.125 52.125 51.562 0.563 RESID 57 (L): CB 44.808 44.808 44.343 0.465 RESID 57 (L): H 9.075 9.075 8.712 0.363 RESID 58 (P): HA 5.055 5.055 4.590 0.465 RESID 58 (P): C 176.897 176.897 178.401 -1.504 RESID 58 (P): CA 62.590 62.590 62.551 0.039 RESID 58 (P): CB 33.867 33.867 32.159 1.708 RESID 59 (E): N 117.522 117.522 120.740 -3.218 RESID 59 (E): HA 3.981 3.981 4.171 -0.190 RESID 59 (E): C 175.246 175.246 176.777 -1.531 RESID 59 (E): CA 58.905 58.905 59.869 -0.964 RESID 59 (E): CB 28.924 28.924 28.901 0.023 RESID 59 (E): H 8.905 8.905 8.837 0.068 RESID 60 (T): N 106.153 106.153 112.047 -5.894 RESID 60 (T): HA 4.155 4.155 4.450 -0.295 RESID 60 (T): C 175.087 175.087 173.320 1.767 RESID 60 (T): CA 61.646 61.646 59.840 1.806 RESID 60 (T): CB 69.638 69.638 68.114 1.524 RESID 60 (T): H 7.056 7.056 7.859 -0.803 RESID 61 (A): N 125.590 125.590 124.078 1.512 RESID 61 (A): HA 4.350 4.350 4.231 0.119 RESID 61 (A): C 176.988 176.988 175.640 1.348 RESID 61 (A): CA 53.470 53.470 52.132 1.338 RESID 61 (A): CB 21.224 21.224 20.010 1.214 RESID 61 (A): H 7.808 7.808 8.348 -0.540 RESID 62 (N): HA 3.663 3.663 3.741 -0.078 RESID 62 (N): C 171.666 171.666 172.696 -1.030 RESID 62 (N): CA 52.178 52.178 52.004 0.174 RESID 62 (N): CB 39.676 39.676 40.007 -0.331 RESID 63 (S): N 109.802 109.802 113.756 -3.954 RESID 63 (S): HA 4.341 4.341 4.408 -0.067 RESID 63 (S): C 172.378 172.378 172.600 -0.222 RESID 63 (S): CA 56.541 56.541 57.200 -0.659 RESID 63 (S): CB 65.498 65.498 65.340 0.158 RESID 63 (S): H 6.764 6.764 6.689 0.075 RESID 64 (V): N 117.873 117.873 122.568 -4.695 RESID 64 (V): HA 4.440 4.440 4.437 0.003 RESID 64 (V): C 171.395 171.395 174.500 -3.105 RESID 64 (V): CA 60.744 60.744 59.252 1.492 RESID 64 (V): CB 35.091 35.091 35.379 -0.288 RESID 64 (V): H 8.793 8.793 8.817 -0.024 RESID 65 (T): N 123.328 123.328 125.033 -1.705 RESID 65 (T): HA 4.703 4.703 4.598 0.105 RESID 65 (T): C 173.608 173.608 174.162 -0.554 RESID 65 (T): CA 62.094 62.094 62.221 -0.127 RESID 65 (T): CB 69.754 69.754 68.275 1.479 RESID 65 (T): H 8.377 8.377 8.494 -0.117 RESID 66 (L): N 130.029 130.029 128.166 1.863 RESID 66 (L): HA 4.351 4.351 4.224 0.127 RESID 66 (L): C 174.738 174.738 176.122 -1.384 RESID 66 (L): CA 53.558 53.558 54.606 -1.048 RESID 66 (L): CB 41.206 41.206 41.976 -0.770 RESID 66 (L): H 9.232 9.232 8.660 0.572 RESID 67 (S): N 117.107 117.107 114.732 2.375 RESID 67 (S): HA 4.936 4.936 5.070 -0.134 RESID 67 (S): C 172.509 172.509 173.914 -1.405 RESID 67 (S): CA 57.340 57.340 56.951 0.389 RESID 67 (S): CB 66.115 66.115 66.061 0.053 RESID 67 (S): H 8.174 8.174 8.154 0.020 RESID 68 (D): N 116.924 116.924 119.150 -2.226 RESID 68 (D): HA 4.354 4.354 4.329 0.025 RESID 68 (D): C 175.654 175.654 175.391 0.263 RESID 68 (D): CA 55.602 55.602 55.768 -0.166 RESID 68 (D): CB 39.714 39.714 40.081 -0.367 RESID 68 (D): H 9.003 9.003 8.281 0.722 RESID 69 (L): N 116.713 116.713 116.123 0.590 RESID 69 (L): HA 4.336 4.336 4.188 0.148 RESID 69 (L): C 175.793 175.793 177.015 -1.222 RESID 69 (L): CA 53.547 53.547 54.911 -1.364 RESID 69 (L): CB 41.034 41.034 42.607 -1.573 RESID 69 (L): H 8.605 8.605 6.986 1.619 RESID 70 (Q): N 118.301 118.301 118.963 -0.662 RESID 70 (Q): HA 4.766 4.766 4.817 -0.051 RESID 70 (Q): C 174.178 174.178 173.781 0.397 RESID 70 (Q): CA 52.948 52.948 52.387 0.561 RESID 70 (Q): CB 30.626 30.626 31.407 -0.781 RESID 70 (Q): H 8.288 8.288 8.376 -0.088 RESID 71 (P): HA 5.252 5.252 4.228 1.024 RESID 71 (P): C 177.837 177.837 177.157 0.680 RESID 71 (P): CA 63.098 63.098 63.669 -0.571 RESID 71 (P): CB 33.393 33.393 31.411 1.982 RESID 72 (G): N 111.077 111.077 112.576 -1.499 RESID 72 (G): C 174.621 174.621 173.290 1.331 RESID 72 (G): CA 47.226 47.226 45.011 2.215 RESID 72 (G): H 7.348 7.348 8.571 -1.223 RESID 73 (V): N 120.434 120.434 118.636 1.798 RESID 73 (V): HA 4.112 4.112 4.480 -0.368 RESID 73 (V): C 173.963 173.963 174.510 -0.547 RESID 73 (V): CA 61.694 61.694 60.669 1.026 RESID 73 (V): CB 35.423 35.423 35.560 -0.137 RESID 73 (V): H 7.670 7.670 8.247 -0.577 RESID 74 (Q): N 123.606 123.606 124.006 -0.400 RESID 74 (Q): HA 4.207 4.207 4.584 -0.377 RESID 74 (Q): C 174.283 174.283 174.542 -0.259 RESID 74 (Q): CA 56.505 56.505 55.358 1.147 RESID 74 (Q): CB 30.475 30.475 28.438 2.037 RESID 74 (Q): H 8.263 8.263 8.735 -0.472 RESID 75 (Y): N 127.153 127.153 128.083 -0.930 RESID 75 (Y): HA 4.740 4.740 4.825 -0.085 RESID 75 (Y): C 174.412 174.412 174.648 -0.236 RESID 75 (Y): CA 59.183 59.183 57.551 1.632 RESID 75 (Y): CB 40.881 40.881 40.983 -0.102 RESID 75 (Y): H 8.916 8.916 9.251 -0.335 RESID 76 (N): N 120.363 120.363 122.470 -2.107 RESID 76 (N): HA 5.193 5.193 5.178 0.015 RESID 76 (N): C 174.903 174.903 174.391 0.512 RESID 76 (N): CA 52.839 52.839 53.089 -0.250 RESID 76 (N): CB 40.339 40.339 39.673 0.666 RESID 76 (N): H 9.014 9.014 8.912 0.102 RESID 77 (I): N 127.376 127.376 126.903 0.473 RESID 77 (I): HA 4.648 4.648 4.456 0.192 RESID 77 (I): C 173.510 173.510 175.247 -1.737 RESID 77 (I): CA 61.356 61.356 60.846 0.510 RESID 77 (I): CB 40.911 40.911 38.373 2.538 RESID 77 (I): H 9.466 9.466 9.004 0.462 RESID 78 (T): N 124.282 124.282 126.710 -2.428 RESID 78 (T): HA 5.117 5.117 5.530 -0.413 RESID 78 (T): C 173.140 173.140 173.720 -0.580 RESID 78 (T): CA 61.961 61.961 60.757 1.204 RESID 78 (T): CB 70.244 70.244 69.731 0.513 RESID 78 (T): H 9.535 9.535 8.704 0.831 RESID 79 (I): N 125.033 125.033 126.234 -1.201 RESID 79 (I): HA 4.591 4.591 4.131 0.460 RESID 79 (I): C 173.827 173.827 174.768 -0.941 RESID 79 (I): CA 60.748 60.748 58.248 2.501 RESID 79 (I): CB 41.270 41.270 37.673 3.597 RESID 79 (I): H 8.974 8.974 8.377 0.597 RESID 80 (Y): N 122.647 122.647 125.912 -3.265 RESID 80 (Y): HA 4.519 4.519 4.593 -0.074 RESID 80 (Y): C 177.072 177.072 174.205 2.867 RESID 80 (Y): CA 56.401 56.401 55.862 0.539 RESID 80 (Y): CB 40.900 40.900 39.758 1.142 RESID 80 (Y): H 9.137 9.137 8.947 0.190 RESID 81 (A): N 124.412 124.412 127.893 -3.481 RESID 81 (A): HA 4.753 4.753 3.412 1.341 RESID 81 (A): C 175.811 175.811 175.406 0.405 RESID 81 (A): CA 51.657 51.657 50.975 0.682 RESID 81 (A): CB 21.316 21.316 18.877 2.439 RESID 81 (A): H 8.764 8.764 8.829 -0.065 RESID 82 (V): N 120.278 120.278 125.050 -4.772 RESID 82 (V): HA 4.613 4.613 4.550 0.063 RESID 82 (V): C 174.662 174.662 174.145 0.517 RESID 82 (V): CA 61.179 61.179 60.021 1.158 RESID 82 (V): CB 34.671 34.671 35.206 -0.535 RESID 82 (V): H 8.276 8.276 8.528 -0.252 RESID 83 (E): N 127.125 127.125 128.594 -1.469 RESID 83 (E): HA 4.537 4.537 4.801 -0.264 RESID 83 (E): C 175.133 175.133 176.087 -0.954 RESID 83 (E): CA 56.000 56.000 54.202 1.798 RESID 83 (E): CB 31.716 31.716 32.777 -1.061 RESID 83 (E): H 8.849 8.849 8.859 -0.010 RESID 84 (E): N 125.009 125.009 121.784 3.225 RESID 84 (E): HA 3.682 3.682 3.963 -0.281 RESID 84 (E): C 174.988 174.988 177.037 -2.049 RESID 84 (E): CA 59.362 59.362 59.479 -0.117 RESID 84 (E): CB 27.722 27.722 29.532 -1.810 RESID 84 (E): H 8.952 8.952 8.862 0.090 RESID 85 (N): N 119.010 119.010 112.812 6.198 RESID 85 (N): HA 4.706 4.706 4.671 0.035 RESID 85 (N): C 174.499 174.499 174.518 -0.019 RESID 85 (N): CA 53.953 53.953 53.350 0.603 RESID 85 (N): CB 39.030 39.030 38.823 0.207 RESID 85 (N): H 8.412 8.412 8.294 0.118 RESID 86 (Q): N 119.080 119.080 118.045 1.035 RESID 86 (Q): HA 4.604 4.604 4.718 -0.115 RESID 86 (Q): C 174.270 174.270 173.564 0.706 RESID 86 (Q): CA 55.292 55.292 54.525 0.767 RESID 86 (Q): CB 32.011 32.011 31.572 0.439 RESID 86 (Q): H 8.086 8.086 7.502 0.584 RESID 87 (E): N 120.589 120.589 118.909 1.680 RESID 87 (E): HA 5.214 5.214 4.781 0.433 RESID 87 (E): C 176.092 176.092 176.079 0.013 RESID 87 (E): CA 54.722 54.722 54.930 -0.208 RESID 87 (E): CB 33.715 33.715 32.933 0.782 RESID 87 (E): H 8.498 8.498 8.582 -0.084 RESID 88 (S): N 116.013 116.013 117.978 -1.965 RESID 88 (S): HA 4.547 4.547 4.751 -0.204 RESID 88 (S): C 175.202 175.202 175.339 -0.137 RESID 88 (S): CA 58.211 58.211 58.476 -0.265 RESID 88 (S): CB 66.959 66.959 64.632 2.327 RESID 88 (S): H 8.954 8.954 8.648 0.306 RESID 89 (T): N 114.798 114.798 114.864 -0.066 RESID 89 (T): HA 4.520 4.520 4.362 0.158 RESID 89 (T): C 173.754 173.754 173.175 0.579 RESID 89 (T): CA 61.673 61.673 61.135 0.538 RESID 89 (T): CB 69.286 69.286 68.138 1.148 RESID 89 (T): H 8.559 8.559 8.171 0.388 RESID 90 (P): HA 4.155 4.155 4.496 -0.341 RESID 90 (P): C 177.970 177.970 176.180 1.790 RESID 90 (P): CA 62.725 62.725 61.713 1.012 RESID 90 (P): CB 32.403 32.403 32.986 -0.583 RESID 91 (V): N 120.679 120.679 124.496 -3.817 RESID 91 (V): HA 4.277 4.277 3.947 0.330 RESID 91 (V): C 173.958 173.958 174.633 -0.675 RESID 91 (V): CA 61.598 61.598 62.519 -0.921 RESID 91 (V): CB 33.947 33.947 32.783 1.164 RESID 91 (V): H 8.189 8.189 8.455 -0.266 RESID 92 (V): N 125.593 125.593 127.912 -2.319 RESID 92 (V): HA 5.007 5.007 4.705 0.302 RESID 92 (V): C 176.045 176.045 175.531 0.514 RESID 92 (V): CA 61.361 61.361 61.162 0.199 RESID 92 (V): CB 34.134 34.134 32.242 1.891 RESID 92 (V): H 8.300 8.300 8.504 -0.204 RESID 93 (I): N 127.733 127.733 124.555 3.178 RESID 93 (I): HA 4.416 4.416 4.697 -0.281 RESID 93 (I): C 174.071 174.071 174.351 -0.280 RESID 93 (I): CA 59.838 59.838 59.751 0.088 RESID 93 (I): CB 42.232 42.232 39.535 2.697 RESID 93 (I): H 9.471 9.471 8.935 0.536 RESID 94 (Q): N 123.610 123.610 126.530 -2.920 RESID 94 (Q): HA 5.541 5.541 5.456 0.085 RESID 94 (Q): C 175.328 175.328 175.474 -0.146 RESID 94 (Q): CA 54.582 54.582 54.107 0.475 RESID 94 (Q): CB 32.029 32.029 30.632 1.397 RESID 94 (Q): H 8.522 8.522 8.715 -0.193 RESID 95 (Q): N 123.044 123.044 122.981 0.063 RESID 95 (Q): HA 4.510 4.510 4.692 -0.182 RESID 95 (Q): C 173.530 173.530 174.181 -0.651 RESID 95 (Q): CA 54.922 54.922 53.869 1.053 RESID 95 (Q): CB 32.523 32.523 32.534 -0.011 RESID 95 (Q): H 8.893 8.893 8.914 -0.021 RESID 96 (E): N 128.881 128.881 122.190 6.691 RESID 96 (E): HA 5.743 5.743 5.221 0.522 RESID 96 (E): C 178.926 178.926 176.658 2.268 RESID 96 (E): CA 54.819 54.819 55.078 -0.259 RESID 96 (E): CB 31.525 31.525 31.156 0.369 RESID 96 (E): H 8.913 8.913 8.688 0.225 RESID 97 (T): N 116.022 116.022 119.101 -3.079 RESID 97 (T): HA 4.344 4.344 4.246 0.098 RESID 97 (T): C 176.660 176.660 175.879 0.781 RESID 97 (T): CA 61.453 61.453 62.837 -1.384 RESID 97 (T): CB 69.742 69.742 69.172 0.570 RESID 97 (T): H 8.740 8.740 8.948 -0.208 RESID 98 (T): N 110.068 110.068 120.347 -10.279 RESID 98 (T): HA 4.270 4.270 4.164 0.106 RESID 98 (T): C 173.859 173.859 175.515 -1.656 RESID 98 (T): CA 62.659 62.659 63.681 -1.022 RESID 98 (T): CB 69.654 69.654 68.987 0.667 RESID 98 (T): H 7.287 7.287 8.656 -1.369 RESID 99 (G): N 103.540 103.540 108.251 -4.711 RESID 99 (G): C 174.225 174.225 172.609 1.616 RESID 99 (G): CA 44.955 44.955 44.325 0.630 RESID 99 (G): H 8.033 8.033 7.182 0.851 RESID 100 (T): N 114.887 114.887 116.632 -1.745 RESID 100 (T): HA 4.623 4.623 4.725 -0.102 RESID 100 (T): C 172.336 172.336 173.271 -0.935 RESID 100 (T): CA 59.775 59.775 61.065 -1.290 RESID 100 (T): CB 70.644 70.644 68.786 1.858 RESID 100 (T): H 8.055 8.055 8.180 -0.125 RESID 101 (P): HA 4.499 4.499 4.295 0.204 RESID 101 (P): C 177.344 177.344 176.375 0.969 RESID 101 (P): CA 63.108 63.108 63.576 -0.468 RESID 101 (P): CB 32.286 32.286 30.994 1.292 RESID 102 (R): N 122.476 122.476 122.554 -0.078 RESID 102 (R): HA 4.314 4.314 4.541 -0.227 RESID 102 (R): C 176.790 176.790 177.372 -0.582 RESID 102 (R): CA 56.404 56.404 56.128 0.276 RESID 102 (R): CB 31.265 31.265 30.181 1.084 RESID 102 (R): H 8.771 8.771 7.936 0.835 RESID 103 (S): HA 4.523 4.523 4.347 0.176 RESID 103 (S): CA 58.311 58.311 60.073 -1.762 RESID 103 (S): CB 64.168 64.168 62.820 1.348 RESID 104 (D): N 122.461 122.461 119.910 2.551 RESID 104 (D): HA 4.648 4.648 4.716 -0.068 RESID 104 (D): CA 54.566 54.566 53.221 1.345 RESID 104 (D): CB 41.383 41.383 41.069 0.314 RESID 104 (D): H 8.418 8.418 8.031 0.387 RESID 105 (G): N 109.250 109.250 108.712 0.538 RESID 105 (G): C 173.987 173.987 174.404 -0.417 RESID 105 (G): CA 45.773 45.773 44.856 0.917 RESID 105 (G): H 8.390 8.390 7.490 0.900 N HA C CA CB H RESID 7 (T): ----- 0.150 ----- -1.192 1.075 ----- RESID 8 (T): -2.791 -0.064 0.698 -0.131 0.705 0.464 RESID 9 (A): -2.790 -0.427 0.145 0.945 -1.315 0.108 RESID 10 (P): ----- -0.170 -0.425 0.257 -0.889 ----- RESID 11 (D): -5.113 -0.390 -1.843 -0.151 -4.186 0.739 RESID 12 (A): -5.186 0.081 0.286 -0.528 -0.442 -0.242 RESID 13 (P): ----- -0.257 ----- -0.590 0.361 ----- RESID 14 (P): ----- 0.170 -0.349 0.314 0.194 ----- RESID 15 (D): -3.872 0.116 -1.958 -0.731 1.139 -0.082 RESID 16 (P): ----- 0.672 1.026 0.605 -1.421 ----- RESID 17 (T): -0.671 -0.037 -1.443 -0.334 1.919 0.781 RESID 18 (V): -3.216 0.175 -0.428 -0.066 -0.401 -0.080 RESID 19 (D): 1.960 0.138 -0.254 -0.777 2.241 0.117 RESID 20 (Q): -2.883 -0.148 -0.475 1.040 -0.536 -0.430 RESID 21 (V): -0.381 0.511 -0.928 0.035 2.451 -0.124 RESID 22 (D): 2.494 -0.458 -0.627 1.328 -2.303 0.301 RESID 23 (D): -2.852 0.192 -0.622 -0.495 0.125 -0.692 RESID 24 (T): -10.990 0.089 0.986 -1.608 2.742 -0.764 RESID 25 (S): 0.008 0.015 -0.541 -0.540 1.310 0.049 RESID 26 (I): -4.688 -0.397 0.453 0.776 1.944 -0.530 RESID 27 (V): 2.341 -0.278 0.795 1.911 0.497 0.312 RESID 28 (V): 3.389 -0.033 -0.500 0.999 -0.846 -0.250 RESID 29 (R): -1.225 -0.223 -0.926 0.243 1.401 0.653 RESID 30 (W): -7.675 -0.229 -0.473 2.845 -1.048 -0.522 RESID 31 (S): ----- 0.135 -1.693 0.584 0.905 ----- RESID 32 (R): -4.610 0.191 0.735 -0.838 2.250 0.363 RESID 33 (P): ----- -0.095 -0.984 1.309 -0.003 ----- RESID 34 (Q): 1.911 -0.054 1.676 0.869 0.822 1.760 RESID 35 (A): -0.520 0.107 -0.570 0.008 0.264 0.823 RESID 36 (P): ----- 0.178 -0.386 -0.385 -1.564 ----- RESID 37 (I): -4.118 -0.197 0.461 1.783 0.804 0.050 RESID 38 (T): -5.163 -0.137 -0.132 -0.326 -0.743 0.708 RESID 39 (G): -0.332 ----- -2.372 -0.342 ----- -0.360 RESID 40 (Y): -4.556 -0.376 -0.369 0.600 0.509 -0.278 RESID 41 (R): 3.255 -0.082 -1.402 2.002 1.978 0.205 RESID 42 (I): 4.713 0.216 -0.293 -2.049 -0.230 0.414 RESID 43 (V): -2.220 0.446 0.290 -0.536 2.214 0.348 RESID 44 (Y): -3.919 0.310 -0.739 0.984 2.966 0.273 RESID 45 (S): -3.165 0.353 -0.406 0.596 -0.223 -0.248 RESID 46 (P): ----- -0.404 0.796 0.771 0.108 ----- RESID 47 (S): 0.169 -0.205 -0.418 0.386 0.375 -0.010 RESID 48 (V): 1.377 -0.112 0.184 0.841 0.189 -0.065 RESID 49 (E): 0.131 -0.149 1.650 0.285 -0.304 0.377 RESID 50 (G): -1.297 ----- 0.144 0.856 ----- 0.014 RESID 51 (S): -1.505 0.006 ----- -1.030 0.444 -0.255 RESID 52 (S): ----- -0.780 -0.009 0.764 -1.124 ----- RESID 53 (T): 1.985 -0.122 -0.530 1.269 -1.304 -0.175 RESID 54 (E): -0.826 -0.001 -0.256 0.348 2.292 -0.045 RESID 55 (L): -0.827 0.110 0.289 0.044 0.769 0.989 RESID 56 (N): 0.005 -0.184 0.085 0.989 1.485 0.209 RESID 57 (L): -2.703 0.076 -0.048 0.563 0.465 0.363 RESID 58 (P): ----- 0.465 -1.504 0.039 1.708 ----- RESID 59 (E): -3.218 -0.190 -1.531 -0.964 0.023 0.068 RESID 60 (T): -5.894 -0.295 1.767 1.806 1.524 -0.803 RESID 61 (A): 1.512 0.119 1.348 1.338 1.214 -0.540 RESID 62 (N): ----- -0.078 -1.030 0.174 -0.331 ----- RESID 63 (S): -3.954 -0.067 -0.222 -0.659 0.158 0.075 RESID 64 (V): -4.695 0.003 -3.105 1.492 -0.288 -0.024 RESID 65 (T): -1.705 0.105 -0.554 -0.127 1.479 -0.117 RESID 66 (L): 1.863 0.127 -1.384 -1.048 -0.770 0.572 RESID 67 (S): 2.375 -0.134 -1.405 0.389 0.053 0.020 RESID 68 (D): -2.226 0.025 0.263 -0.166 -0.367 0.722 RESID 69 (L): 0.590 0.148 -1.222 -1.364 -1.573 1.619 RESID 70 (Q): -0.662 -0.051 0.397 0.561 -0.781 -0.088 RESID 71 (P): ----- 1.024 0.680 -0.571 1.982 ----- RESID 72 (G): -1.499 ----- 1.331 2.215 ----- -1.223 RESID 73 (V): 1.798 -0.368 -0.547 1.026 -0.137 -0.577 RESID 74 (Q): -0.400 -0.377 -0.259 1.147 2.037 -0.472 RESID 75 (Y): -0.930 -0.085 -0.236 1.632 -0.102 -0.335 RESID 76 (N): -2.107 0.015 0.512 -0.250 0.666 0.102 RESID 77 (I): 0.473 0.192 -1.737 0.510 2.538 0.462 RESID 78 (T): -2.428 -0.413 -0.580 1.204 0.513 0.831 RESID 79 (I): -1.201 0.460 -0.941 2.501 3.597 0.597 RESID 80 (Y): -3.265 -0.074 2.867 0.539 1.142 0.190 RESID 81 (A): -3.481 1.341 0.405 0.682 2.439 -0.065 RESID 82 (V): -4.772 0.063 0.517 1.158 -0.535 -0.252 RESID 83 (E): -1.469 -0.264 -0.954 1.798 -1.061 -0.010 RESID 84 (E): 3.225 -0.281 -2.049 -0.117 -1.810 0.090 RESID 85 (N): 6.198 0.035 -0.019 0.603 0.207 0.118 RESID 86 (Q): 1.035 -0.115 0.706 0.767 0.439 0.584 RESID 87 (E): 1.680 0.433 0.013 -0.208 0.782 -0.084 RESID 88 (S): -1.965 -0.204 -0.137 -0.265 2.327 0.306 RESID 89 (T): -0.066 0.158 0.579 0.538 1.148 0.388 RESID 90 (P): ----- -0.341 1.790 1.012 -0.583 ----- RESID 91 (V): -3.817 0.330 -0.675 -0.921 1.164 -0.266 RESID 92 (V): -2.319 0.302 0.514 0.199 1.891 -0.204 RESID 93 (I): 3.178 -0.281 -0.280 0.088 2.697 0.536 RESID 94 (Q): -2.920 0.085 -0.146 0.475 1.397 -0.193 RESID 95 (Q): 0.063 -0.182 -0.651 1.053 -0.011 -0.021 RESID 96 (E): 6.691 0.522 2.268 -0.259 0.369 0.225 RESID 97 (T): -3.079 0.098 0.781 -1.384 0.570 -0.208 RESID 98 (T): -10.279 0.106 -1.656 -1.022 0.667 -1.369 RESID 99 (G): -4.711 ----- 1.616 0.630 ----- 0.851 RESID 100 (T): -1.745 -0.102 -0.935 -1.290 1.858 -0.125 RESID 101 (P): ----- 0.204 0.969 -0.468 1.292 ----- RESID 102 (R): -0.078 -0.227 -0.582 0.276 1.084 0.835 RESID 103 (S): ----- 0.176 ----- -1.762 1.348 ----- RESID 104 (D): 2.551 -0.068 ----- 1.345 0.314 0.387 RESID 105 (G): 0.538 ----- -0.417 0.917 ----- 0.900 DATA CS_STAT_INFO N RMS: 3.416 ppm Count: 83 Average Difference: 1.295 +/- 3.180 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 105 Average Difference: 0.003 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 1.048 ppm Count: 94 Average Difference: 0.182 +/- 1.037 ppm DATA CS_STAT_INFO CA RMS: 0.999 ppm Count: 100 Average Difference: -0.298 +/- 0.958 ppm DATA CS_STAT_INFO CB RMS: 1.441 ppm Count: 95 Average Difference: -0.563 +/- 1.333 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 83 Average Difference: -0.106 +/- 0.529 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.623 4.623 4.679 -0.056 RESID 3 (H): CA 56.936 56.936 56.007 0.929 RESID 3 (H): CB 31.271 31.271 30.200 1.071 RESID 7 (T): HA 4.470 4.470 4.212 0.258 RESID 7 (T): CA 61.923 61.923 63.726 -1.803 RESID 7 (T): CB 70.142 70.142 69.197 0.945 RESID 8 (T): N 116.706 116.706 118.839 -2.133 RESID 8 (T): HA 4.371 4.371 4.443 -0.072 RESID 8 (T): C 173.590 173.590 172.821 0.769 RESID 8 (T): CA 61.606 61.606 61.525 0.081 RESID 8 (T): CB 70.303 70.303 70.242 0.061 RESID 8 (T): H 8.238 8.238 7.894 0.344 RESID 9 (A): N 127.030 127.030 129.657 -2.627 RESID 9 (A): HA 4.293 4.293 4.705 -0.412 RESID 9 (A): C 175.005 175.005 175.331 -0.326 RESID 9 (A): CA 50.813 50.813 49.158 1.655 RESID 9 (A): CB 18.430 18.430 19.070 -0.640 RESID 9 (A): H 8.220 8.220 8.149 0.071 RESID 10 (P): HA 4.329 4.329 4.521 -0.192 RESID 10 (P): C 175.138 175.138 175.705 -0.567 RESID 10 (P): CA 62.797 62.797 62.436 0.361 RESID 10 (P): CB 31.837 31.837 32.731 -0.894 RESID 11 (D): N 116.244 116.244 120.242 -3.998 RESID 11 (D): HA 4.410 4.410 4.721 -0.311 RESID 11 (D): C 174.009 174.009 175.882 -1.873 RESID 11 (D): CA 53.383 53.383 53.974 -0.591 RESID 11 (D): CB 39.829 39.829 43.532 -3.703 RESID 11 (D): H 9.038 9.038 8.342 0.696 RESID 12 (A): N 120.012 120.012 122.814 -2.802 RESID 12 (A): HA 4.467 4.467 4.609 -0.142 RESID 12 (A): C 175.669 175.669 175.098 0.571 RESID 12 (A): CA 50.240 50.240 49.597 0.643 RESID 12 (A): CB 17.910 17.910 18.579 -0.669 RESID 12 (A): H 7.944 7.944 8.132 -0.188 RESID 13 (P): HA 4.489 4.489 4.960 -0.470 RESID 13 (P): CA 61.325 61.325 61.697 -0.372 RESID 13 (P): CB 31.829 31.829 31.357 0.472 RESID 14 (P): HA 4.486 4.486 4.315 0.171 RESID 14 (P): C 175.966 175.966 176.154 -0.188 RESID 14 (P): CA 62.995 62.995 62.860 0.135 RESID 14 (P): CB 32.629 32.629 32.434 0.195 RESID 15 (D): N 117.405 117.405 121.280 -3.875 RESID 15 (D): HA 4.558 4.558 4.460 0.098 RESID 15 (D): C 173.011 173.011 174.922 -1.911 RESID 15 (D): CA 54.230 54.230 54.749 -0.519 RESID 15 (D): CB 41.322 41.322 40.266 1.056 RESID 15 (D): H 8.470 8.470 8.546 -0.076 RESID 16 (P): HA 5.352 5.352 4.651 0.701 RESID 16 (P): C 177.534 177.534 176.624 0.910 RESID 16 (P): CA 63.604 63.604 63.150 0.454 RESID 16 (P): CB 31.484 31.484 32.802 -1.318 RESID 17 (T): N 117.955 117.955 119.066 -1.111 RESID 17 (T): HA 4.563 4.563 4.534 0.029 RESID 17 (T): C 172.578 172.578 174.031 -1.453 RESID 17 (T): CA 61.093 61.093 61.623 -0.530 RESID 17 (T): CB 72.478 72.478 70.137 2.341 RESID 17 (T): H 9.415 9.415 8.619 0.796 RESID 18 (V): N 124.494 124.494 128.573 -4.079 RESID 18 (V): HA 4.372 4.372 4.148 0.224 RESID 18 (V): C 175.392 175.392 176.003 -0.611 RESID 18 (V): CA 62.850 62.850 63.288 -0.438 RESID 18 (V): CB 32.074 32.074 31.892 0.182 RESID 18 (V): H 8.645 8.645 8.736 -0.091 RESID 19 (D): N 129.904 129.904 128.063 1.841 RESID 19 (D): HA 4.723 4.723 4.595 0.128 RESID 19 (D): C 175.427 175.427 175.672 -0.245 RESID 19 (D): CA 54.903 54.903 55.816 -0.913 RESID 19 (D): CB 44.271 44.271 41.953 2.317 RESID 19 (D): H 8.805 8.805 8.498 0.307 RESID 20 (Q): N 115.835 115.835 118.506 -2.671 RESID 20 (Q): HA 4.450 4.450 4.586 -0.136 RESID 20 (Q): C 173.593 173.593 173.968 -0.375 RESID 20 (Q): CA 55.945 55.945 54.871 1.074 RESID 20 (Q): CB 31.989 31.989 32.868 -0.879 RESID 20 (Q): H 7.431 7.431 7.643 -0.212 RESID 21 (V): N 122.956 122.956 123.875 -0.919 RESID 21 (V): HA 4.719 4.719 4.275 0.444 RESID 21 (V): C 173.753 173.753 174.916 -1.163 RESID 21 (V): CA 61.319 61.319 61.024 0.295 RESID 21 (V): CB 35.003 35.003 32.921 2.082 RESID 21 (V): H 8.317 8.317 8.467 -0.150 RESID 22 (D): N 129.722 129.722 125.395 4.327 RESID 22 (D): HA 4.754 4.754 5.028 -0.274 RESID 22 (D): C 176.114 176.114 176.268 -0.154 RESID 22 (D): CA 53.639 53.639 52.577 1.062 RESID 22 (D): CB 41.377 41.377 43.668 -2.291 RESID 22 (D): H 8.778 8.778 8.175 0.603 RESID 23 (D): N 115.970 115.970 119.294 -3.324 RESID 23 (D): HA 4.634 4.634 4.436 0.198 RESID 23 (D): C 175.820 175.820 176.133 -0.313 RESID 23 (D): CA 56.327 56.327 57.209 -0.882 RESID 23 (D): CB 40.906 40.906 40.803 0.103 RESID 23 (D): H 8.049 8.049 8.788 -0.739 RESID 24 (T): N 97.756 97.756 105.904 -8.148 RESID 24 (T): HA 4.566 4.566 4.503 0.063 RESID 24 (T): C 174.274 174.274 173.402 0.872 RESID 24 (T): CA 59.595 59.595 60.564 -0.969 RESID 24 (T): CB 71.670 71.670 69.275 2.395 RESID 24 (T): H 7.392 7.392 7.918 -0.526 RESID 25 (S): N 116.249 116.249 114.620 1.629 RESID 25 (S): HA 5.440 5.440 5.330 0.110 RESID 25 (S): C 171.891 171.891 172.315 -0.424 RESID 25 (S): CA 57.670 57.670 57.959 -0.289 RESID 25 (S): CB 67.439 67.439 65.723 1.716 RESID 25 (S): H 7.693 7.693 7.530 0.163 RESID 26 (I): N 118.594 118.594 121.080 -2.486 RESID 26 (I): HA 4.414 4.414 4.780 -0.366 RESID 26 (I): C 174.020 174.020 173.621 0.399 RESID 26 (I): CA 61.134 61.134 60.114 1.020 RESID 26 (I): CB 45.088 45.088 43.200 1.888 RESID 26 (I): H 8.141 8.141 8.655 -0.514 RESID 27 (V): N 126.778 126.778 122.635 4.143 RESID 27 (V): HA 4.973 4.973 5.220 -0.247 RESID 27 (V): C 175.692 175.692 175.066 0.626 RESID 27 (V): CA 61.449 61.449 59.554 1.895 RESID 27 (V): CB 33.813 33.813 33.849 -0.036 RESID 27 (V): H 8.642 8.642 8.636 0.006 RESID 28 (V): N 127.624 127.624 122.296 5.328 RESID 28 (V): HA 4.860 4.860 4.940 -0.080 RESID 28 (V): C 173.467 173.467 173.732 -0.265 RESID 28 (V): CA 60.454 60.454 59.327 1.127 RESID 28 (V): CB 34.952 34.952 35.816 -0.864 RESID 28 (V): H 8.656 8.656 8.962 -0.306 RESID 29 (R): N 123.905 123.905 124.263 -0.358 RESID 29 (R): HA 4.717 4.717 4.949 -0.232 RESID 29 (R): C 174.147 174.147 175.199 -1.052 RESID 29 (R): CA 54.866 54.866 54.625 0.241 RESID 29 (R): CB 34.191 34.191 33.032 1.159 RESID 29 (R): H 9.075 9.075 8.423 0.652 RESID 30 (W): N 116.284 116.284 123.730 -7.446 RESID 30 (W): HA 4.846 4.846 5.117 -0.271 RESID 30 (W): C 174.778 174.778 175.297 -0.519 RESID 30 (W): CA 57.535 57.535 54.589 2.946 RESID 30 (W): CB 30.298 30.298 30.779 -0.481 RESID 30 (W): H 7.512 7.512 8.225 -0.713 RESID 31 (S): HA 4.747 4.747 4.675 0.072 RESID 31 (S): C 172.773 172.773 174.390 -1.617 RESID 31 (S): CA 57.875 57.875 57.511 0.364 RESID 31 (S): CB 64.093 64.093 62.146 1.947 RESID 32 (R): N 122.062 122.062 124.638 -2.576 RESID 32 (R): HA 4.879 4.879 4.733 0.146 RESID 32 (R): C 175.788 175.788 174.676 1.112 RESID 32 (R): CA 55.285 55.285 54.885 0.401 RESID 32 (R): CB 31.420 31.420 28.984 2.436 RESID 32 (R): H 8.337 8.337 7.700 0.637 RESID 33 (P): HA 4.476 4.476 4.591 -0.115 RESID 33 (P): C 175.739 175.739 177.028 -1.289 RESID 33 (P): CA 62.966 62.966 61.966 1.000 RESID 33 (P): CB 32.975 32.975 32.773 0.202 RESID 34 (Q): N 122.510 122.510 120.060 2.450 RESID 34 (Q): HA 4.154 4.154 4.244 -0.090 RESID 34 (Q): C 177.396 177.396 175.587 1.809 RESID 34 (Q): CA 57.503 57.503 56.238 1.265 RESID 34 (Q): CB 29.646 29.646 28.719 0.927 RESID 34 (Q): H 10.310 10.310 8.541 1.769 RESID 35 (A): N 123.797 123.797 123.807 -0.010 RESID 35 (A): HA 4.478 4.478 4.303 0.175 RESID 35 (A): C 174.959 174.959 175.520 -0.561 RESID 35 (A): CA 50.867 50.867 51.022 -0.155 RESID 35 (A): CB 19.170 19.170 18.551 0.619 RESID 35 (A): H 8.725 8.725 7.754 0.971 RESID 36 (P): HA 4.583 4.583 4.431 0.152 RESID 36 (P): C 175.555 175.555 175.654 -0.099 RESID 36 (P): CA 63.002 63.002 63.239 -0.237 RESID 36 (P): CB 29.975 29.975 31.360 -1.385 RESID 37 (I): N 114.656 114.656 118.983 -4.327 RESID 37 (I): HA 4.400 4.400 4.603 -0.203 RESID 37 (I): C 176.204 176.204 175.349 0.855 RESID 37 (I): CA 61.111 61.111 59.461 1.650 RESID 37 (I): CB 41.642 41.642 40.641 1.002 RESID 37 (I): H 7.946 7.946 7.868 0.078 RESID 38 (T): N 109.332 109.332 114.697 -5.365 RESID 38 (T): HA 4.576 4.576 4.805 -0.229 RESID 38 (T): C 175.325 175.325 175.473 -0.148 RESID 38 (T): CA 61.858 61.858 62.255 -0.397 RESID 38 (T): CB 69.971 69.971 70.549 -0.578 RESID 38 (T): H 9.767 9.767 9.083 0.684 RESID 39 (G): N 109.326 109.326 109.640 -0.314 RESID 39 (G): C 169.390 169.390 171.743 -2.353 RESID 39 (G): CA 45.640 45.640 46.059 -0.419 RESID 39 (G): H 7.641 7.641 7.995 -0.354 RESID 40 (Y): N 113.638 113.638 118.376 -4.738 RESID 40 (Y): HA 5.352 5.352 5.735 -0.383 RESID 40 (Y): C 174.719 174.719 174.995 -0.276 RESID 40 (Y): CA 56.989 56.989 56.433 0.556 RESID 40 (Y): CB 43.319 43.319 42.957 0.362 RESID 40 (Y): H 8.470 8.470 8.736 -0.266 RESID 41 (R): N 125.140 125.140 121.901 3.239 RESID 41 (R): HA 5.282 5.282 5.368 -0.086 RESID 41 (R): C 173.714 173.714 175.020 -1.306 RESID 41 (R): CA 55.769 55.769 53.680 2.089 RESID 41 (R): CB 34.701 34.701 32.777 1.924 RESID 41 (R): H 9.148 9.148 8.929 0.219 RESID 42 (I): N 126.999 126.999 122.250 4.749 RESID 42 (I): HA 5.342 5.342 5.135 0.207 RESID 42 (I): C 174.706 174.706 174.854 -0.148 RESID 42 (I): CA 58.783 58.783 60.828 -2.045 RESID 42 (I): CB 40.394 40.394 40.713 -0.319 RESID 42 (I): H 9.237 9.237 8.863 0.374 RESID 43 (V): N 126.775 126.775 128.467 -1.692 RESID 43 (V): HA 5.348 5.348 4.887 0.461 RESID 43 (V): C 175.795 175.795 175.609 0.186 RESID 43 (V): CA 60.604 60.604 60.636 -0.032 RESID 43 (V): CB 35.179 35.179 32.710 2.469 RESID 43 (V): H 9.369 9.369 9.030 0.339 RESID 44 (Y): N 122.788 122.788 125.277 -2.489 RESID 44 (Y): HA 6.244 6.244 5.996 0.248 RESID 44 (Y): C 174.353 174.353 174.626 -0.273 RESID 44 (Y): CA 55.410 55.410 54.462 0.947 RESID 44 (Y): CB 43.350 43.350 40.063 3.287 RESID 44 (Y): H 9.253 9.253 8.888 0.365 RESID 45 (S): N 114.339 114.339 116.126 -1.787 RESID 45 (S): HA 5.208 5.208 5.118 0.090 RESID 45 (S): C 171.693 171.693 172.312 -0.619 RESID 45 (S): CA 55.870 55.870 55.367 0.503 RESID 45 (S): CB 65.646 65.646 65.429 0.217 RESID 45 (S): H 8.797 8.797 9.053 -0.256 RESID 46 (P): HA 4.386 4.386 4.744 -0.358 RESID 46 (P): C 177.666 177.666 177.321 0.345 RESID 46 (P): CA 62.692 62.692 62.333 0.359 RESID 46 (P): CB 32.017 32.017 31.742 0.275 RESID 47 (S): N 118.732 118.732 117.548 1.184 RESID 47 (S): HA 4.069 4.069 4.263 -0.194 RESID 47 (S): C 175.055 175.055 175.083 -0.028 RESID 47 (S): CA 60.992 60.992 60.959 0.033 RESID 47 (S): CB 63.541 63.541 63.151 0.390 RESID 47 (S): H 8.648 8.648 8.373 0.275 RESID 48 (V): N 117.213 117.213 118.153 -0.940 RESID 48 (V): HA 4.082 4.082 4.081 0.001 RESID 48 (V): C 175.456 175.456 174.347 1.109 RESID 48 (V): CA 62.987 62.987 62.495 0.492 RESID 48 (V): CB 32.869 32.869 33.384 -0.515 RESID 48 (V): H 7.640 7.640 7.598 0.042 RESID 49 (E): N 119.528 119.528 118.662 0.866 RESID 49 (E): HA 4.148 4.148 4.306 -0.158 RESID 49 (E): C 176.081 176.081 174.493 1.588 RESID 49 (E): CA 57.174 57.174 56.539 0.634 RESID 49 (E): CB 30.168 30.168 30.895 -0.727 RESID 49 (E): H 8.150 8.150 7.790 0.360 RESID 50 (G): N 108.013 108.013 110.341 -2.328 RESID 50 (G): C 173.617 173.617 173.483 0.134 RESID 50 (G): CA 45.410 45.410 44.630 0.780 RESID 50 (G): H 8.144 8.144 8.347 -0.203 RESID 51 (S): N 115.893 115.893 118.876 -2.983 RESID 51 (S): HA 4.604 4.604 4.432 0.172 RESID 51 (S): CA 58.145 58.145 59.326 -1.181 RESID 51 (S): CB 64.429 64.429 63.587 0.842 RESID 51 (S): H 8.248 8.248 8.614 -0.366 RESID 52 (S): HA 4.795 4.795 5.552 -0.757 RESID 52 (S): C 173.840 173.840 173.915 -0.075 RESID 52 (S): CA 58.319 58.319 57.242 1.077 RESID 52 (S): CB 65.231 65.231 66.340 -1.109 RESID 53 (T): N 121.052 121.052 119.859 1.193 RESID 53 (T): HA 4.294 4.294 4.473 -0.179 RESID 53 (T): C 171.241 171.241 171.791 -0.550 RESID 53 (T): CA 62.799 62.799 61.283 1.516 RESID 53 (T): CB 70.995 70.995 71.828 -0.833 RESID 53 (T): H 8.344 8.344 8.608 -0.264 RESID 54 (E): N 125.190 125.190 125.756 -0.566 RESID 54 (E): HA 5.614 5.614 5.584 0.030 RESID 54 (E): C 175.175 175.175 175.366 -0.191 RESID 54 (E): CA 54.512 54.512 54.225 0.287 RESID 54 (E): CB 33.671 33.671 31.901 1.770 RESID 54 (E): H 8.458 8.458 8.457 0.001 RESID 55 (L): N 125.745 125.745 125.970 -0.225 RESID 55 (L): HA 4.855 4.855 4.711 0.144 RESID 55 (L): C 175.121 175.121 175.161 -0.040 RESID 55 (L): CA 54.006 54.006 53.690 0.316 RESID 55 (L): CB 45.736 45.736 45.045 0.691 RESID 55 (L): H 9.755 9.755 8.762 0.993 RESID 56 (N): N 120.517 120.517 120.411 0.106 RESID 56 (N): HA 5.564 5.564 5.520 0.044 RESID 56 (N): C 174.180 174.180 174.107 0.073 RESID 56 (N): CA 53.275 53.275 52.280 0.995 RESID 56 (N): CB 41.451 41.451 40.025 1.426 RESID 56 (N): H 8.727 8.727 8.523 0.204 RESID 57 (L): N 123.534 123.534 126.259 -2.725 RESID 57 (L): HA 5.135 5.135 5.057 0.078 RESID 57 (L): C 174.960 174.960 174.994 -0.034 RESID 57 (L): CA 52.125 52.125 51.520 0.605 RESID 57 (L): CB 44.808 44.808 44.437 0.371 RESID 57 (L): H 9.075 9.075 8.718 0.357 RESID 58 (P): HA 5.055 5.055 4.622 0.433 RESID 58 (P): C 176.897 176.897 178.303 -1.406 RESID 58 (P): CA 62.590 62.590 62.434 0.155 RESID 58 (P): CB 33.867 33.867 32.245 1.622 RESID 59 (E): N 117.522 117.522 120.473 -2.951 RESID 59 (E): HA 3.981 3.981 4.152 -0.171 RESID 59 (E): C 175.246 175.246 176.658 -1.412 RESID 59 (E): CA 58.905 58.905 59.689 -0.784 RESID 59 (E): CB 28.924 28.924 28.891 0.033 RESID 59 (E): H 8.905 8.905 8.783 0.122 RESID 60 (T): N 106.153 106.153 111.625 -5.472 RESID 60 (T): HA 4.155 4.155 4.411 -0.256 RESID 60 (T): C 175.087 175.087 173.790 1.297 RESID 60 (T): CA 61.646 61.646 60.303 1.343 RESID 60 (T): CB 69.638 69.638 68.034 1.604 RESID 60 (T): H 7.056 7.056 7.909 -0.853 RESID 61 (A): N 125.590 125.590 123.943 1.647 RESID 61 (A): HA 4.350 4.350 4.275 0.075 RESID 61 (A): C 176.988 176.988 176.131 0.857 RESID 61 (A): CA 53.470 53.470 51.620 1.850 RESID 61 (A): CB 21.224 21.224 20.189 1.035 RESID 61 (A): H 7.808 7.808 8.117 -0.309 RESID 62 (N): HA 3.663 3.663 3.793 -0.130 RESID 62 (N): C 171.666 171.666 172.611 -0.945 RESID 62 (N): CA 52.178 52.178 52.223 -0.045 RESID 62 (N): CB 39.676 39.676 40.289 -0.613 RESID 63 (S): N 109.802 109.802 113.573 -3.771 RESID 63 (S): HA 4.341 4.341 4.496 -0.155 RESID 63 (S): C 172.378 172.378 172.387 -0.009 RESID 63 (S): CA 56.541 56.541 57.341 -0.800 RESID 63 (S): CB 65.498 65.498 65.314 0.184 RESID 63 (S): H 6.764 6.764 6.722 0.042 RESID 64 (V): N 117.873 117.873 121.671 -3.798 RESID 64 (V): HA 4.440 4.440 4.473 -0.033 RESID 64 (V): C 171.395 171.395 174.267 -2.872 RESID 64 (V): CA 60.744 60.744 60.192 0.552 RESID 64 (V): CB 35.091 35.091 35.970 -0.879 RESID 64 (V): H 8.793 8.793 8.777 0.016 RESID 65 (T): N 123.328 123.328 124.997 -1.669 RESID 65 (T): HA 4.703 4.703 4.525 0.178 RESID 65 (T): C 173.608 173.608 174.128 -0.520 RESID 65 (T): CA 62.094 62.094 62.680 -0.586 RESID 65 (T): CB 69.754 69.754 68.431 1.323 RESID 65 (T): H 8.377 8.377 8.524 -0.147 RESID 66 (L): N 130.029 130.029 129.883 0.146 RESID 66 (L): HA 4.351 4.351 4.106 0.245 RESID 66 (L): C 174.738 174.738 176.473 -1.735 RESID 66 (L): CA 53.558 53.558 54.581 -1.023 RESID 66 (L): CB 41.206 41.206 41.540 -0.334 RESID 66 (L): H 9.232 9.232 8.584 0.648 RESID 67 (S): N 117.107 117.107 115.081 2.026 RESID 67 (S): HA 4.936 4.936 5.107 -0.171 RESID 67 (S): C 172.509 172.509 174.405 -1.896 RESID 67 (S): CA 57.340 57.340 56.871 0.469 RESID 67 (S): CB 66.115 66.115 67.107 -0.992 RESID 67 (S): H 8.174 8.174 8.382 -0.208 RESID 68 (D): N 116.924 116.924 118.977 -2.053 RESID 68 (D): HA 4.354 4.354 4.416 -0.062 RESID 68 (D): C 175.654 175.654 174.931 0.723 RESID 68 (D): CA 55.602 55.602 55.614 -0.011 RESID 68 (D): CB 39.714 39.714 39.801 -0.087 RESID 68 (D): H 9.003 9.003 8.355 0.648 RESID 69 (L): N 116.713 116.713 115.768 0.945 RESID 69 (L): HA 4.336 4.336 4.332 0.004 RESID 69 (L): C 175.793 175.793 176.212 -0.419 RESID 69 (L): CA 53.547 53.547 53.377 0.170 RESID 69 (L): CB 41.034 41.034 43.437 -2.403 RESID 69 (L): H 8.605 8.605 7.344 1.261 RESID 70 (Q): N 118.301 118.301 117.374 0.927 RESID 70 (Q): HA 4.766 4.766 4.846 -0.080 RESID 70 (Q): C 174.178 174.178 173.685 0.493 RESID 70 (Q): CA 52.948 52.948 52.829 0.119 RESID 70 (Q): CB 30.626 30.626 31.305 -0.679 RESID 70 (Q): H 8.288 8.288 8.521 -0.233 RESID 71 (P): HA 5.252 5.252 4.231 1.021 RESID 71 (P): C 177.837 177.837 177.542 0.295 RESID 71 (P): CA 63.098 63.098 63.779 -0.681 RESID 71 (P): CB 33.393 33.393 31.610 1.783 RESID 72 (G): N 111.077 111.077 111.152 -0.075 RESID 72 (G): C 174.621 174.621 173.413 1.208 RESID 72 (G): CA 47.226 47.226 45.391 1.835 RESID 72 (G): H 7.348 7.348 8.381 -1.033 RESID 73 (V): N 120.434 120.434 119.084 1.350 RESID 73 (V): HA 4.112 4.112 4.360 -0.248 RESID 73 (V): C 173.963 173.963 174.436 -0.473 RESID 73 (V): CA 61.694 61.694 61.174 0.520 RESID 73 (V): CB 35.423 35.423 36.094 -0.672 RESID 73 (V): H 7.670 7.670 8.208 -0.538 RESID 74 (Q): N 123.606 123.606 125.903 -2.297 RESID 74 (Q): HA 4.207 4.207 4.551 -0.344 RESID 74 (Q): C 174.283 174.283 174.852 -0.569 RESID 74 (Q): CA 56.505 56.505 55.483 1.022 RESID 74 (Q): CB 30.475 30.475 28.945 1.530 RESID 74 (Q): H 8.263 8.263 8.684 -0.421 RESID 75 (Y): N 127.153 127.153 127.967 -0.814 RESID 75 (Y): HA 4.740 4.740 4.610 0.130 RESID 75 (Y): C 174.412 174.412 174.383 0.029 RESID 75 (Y): CA 59.183 59.183 58.286 0.897 RESID 75 (Y): CB 40.881 40.881 41.149 -0.268 RESID 75 (Y): H 8.916 8.916 9.007 -0.091 RESID 76 (N): N 120.363 120.363 123.225 -2.862 RESID 76 (N): HA 5.193 5.193 5.116 0.077 RESID 76 (N): C 174.903 174.903 174.412 0.491 RESID 76 (N): CA 52.839 52.839 53.412 -0.573 RESID 76 (N): CB 40.339 40.339 39.364 0.975 RESID 76 (N): H 9.014 9.014 8.850 0.164 RESID 77 (I): N 127.376 127.376 127.225 0.151 RESID 77 (I): HA 4.648 4.648 4.437 0.211 RESID 77 (I): C 173.510 173.510 175.210 -1.700 RESID 77 (I): CA 61.356 61.356 61.148 0.208 RESID 77 (I): CB 40.911 40.911 38.185 2.726 RESID 77 (I): H 9.466 9.466 8.970 0.496 RESID 78 (T): N 124.282 124.282 126.815 -2.533 RESID 78 (T): HA 5.117 5.117 5.520 -0.403 RESID 78 (T): C 173.140 173.140 173.750 -0.610 RESID 78 (T): CA 61.961 61.961 60.812 1.149 RESID 78 (T): CB 70.244 70.244 69.770 0.474 RESID 78 (T): H 9.535 9.535 8.742 0.793 RESID 79 (I): N 125.033 125.033 126.236 -1.203 RESID 79 (I): HA 4.591 4.591 4.168 0.423 RESID 79 (I): C 173.827 173.827 174.726 -0.899 RESID 79 (I): CA 60.748 60.748 58.284 2.464 RESID 79 (I): CB 41.270 41.270 37.814 3.456 RESID 79 (I): H 8.974 8.974 8.370 0.604 RESID 80 (Y): N 122.647 122.647 125.295 -2.648 RESID 80 (Y): HA 4.519 4.519 4.610 -0.091 RESID 80 (Y): C 177.072 177.072 173.939 3.133 RESID 80 (Y): CA 56.401 56.401 55.588 0.813 RESID 80 (Y): CB 40.900 40.900 40.139 0.761 RESID 80 (Y): H 9.137 9.137 8.921 0.216 RESID 81 (A): N 124.412 124.412 128.810 -4.398 RESID 81 (A): HA 4.753 4.753 3.365 1.388 RESID 81 (A): C 175.811 175.811 175.318 0.493 RESID 81 (A): CA 51.657 51.657 50.892 0.765 RESID 81 (A): CB 21.316 21.316 18.801 2.515 RESID 81 (A): H 8.764 8.764 8.635 0.129 RESID 82 (V): N 120.278 120.278 124.790 -4.512 RESID 82 (V): HA 4.613 4.613 4.407 0.206 RESID 82 (V): C 174.662 174.662 174.340 0.322 RESID 82 (V): CA 61.179 61.179 60.885 0.294 RESID 82 (V): CB 34.671 34.671 35.167 -0.496 RESID 82 (V): H 8.276 8.276 8.489 -0.213 RESID 83 (E): N 127.125 127.125 127.964 -0.839 RESID 83 (E): HA 4.537 4.537 4.622 -0.085 RESID 83 (E): C 175.133 175.133 175.972 -0.839 RESID 83 (E): CA 56.000 56.000 53.799 2.201 RESID 83 (E): CB 31.716 31.716 31.855 -0.139 RESID 83 (E): H 8.849 8.849 8.879 -0.030 RESID 84 (E): N 125.009 125.009 122.125 2.884 RESID 84 (E): HA 3.682 3.682 3.991 -0.309 RESID 84 (E): C 174.988 174.988 176.997 -2.009 RESID 84 (E): CA 59.362 59.362 59.281 0.081 RESID 84 (E): CB 27.722 27.722 29.799 -2.077 RESID 84 (E): H 8.952 8.952 8.607 0.345 RESID 85 (N): N 119.010 119.010 115.534 3.476 RESID 85 (N): HA 4.706 4.706 4.779 -0.073 RESID 85 (N): C 174.499 174.499 174.324 0.175 RESID 85 (N): CA 53.953 53.953 53.715 0.238 RESID 85 (N): CB 39.030 39.030 40.374 -1.344 RESID 85 (N): H 8.412 8.412 8.382 0.030 RESID 86 (Q): N 119.080 119.080 117.534 1.546 RESID 86 (Q): HA 4.604 4.604 4.744 -0.140 RESID 86 (Q): C 174.270 174.270 173.534 0.736 RESID 86 (Q): CA 55.292 55.292 54.411 0.881 RESID 86 (Q): CB 32.011 32.011 31.910 0.101 RESID 86 (Q): H 8.086 8.086 7.733 0.353 RESID 87 (E): N 120.589 120.589 119.237 1.352 RESID 87 (E): HA 5.214 5.214 4.908 0.306 RESID 87 (E): C 176.092 176.092 176.134 -0.042 RESID 87 (E): CA 54.722 54.722 55.106 -0.384 RESID 87 (E): CB 33.715 33.715 33.230 0.485 RESID 87 (E): H 8.498 8.498 8.581 -0.083 RESID 88 (S): N 116.013 116.013 120.582 -4.569 RESID 88 (S): HA 4.547 4.547 4.387 0.160 RESID 88 (S): C 175.202 175.202 175.377 -0.175 RESID 88 (S): CA 58.211 58.211 59.223 -1.012 RESID 88 (S): CB 66.959 66.959 64.093 2.866 RESID 88 (S): H 8.954 8.954 8.774 0.180 RESID 89 (T): N 114.798 114.798 114.615 0.183 RESID 89 (T): HA 4.520 4.520 4.308 0.212 RESID 89 (T): C 173.754 173.754 172.997 0.757 RESID 89 (T): CA 61.673 61.673 61.393 0.280 RESID 89 (T): CB 69.286 69.286 68.104 1.182 RESID 89 (T): H 8.559 8.559 8.408 0.151 RESID 90 (P): HA 4.155 4.155 4.508 -0.353 RESID 90 (P): C 177.970 177.970 176.221 1.749 RESID 90 (P): CA 62.725 62.725 61.559 1.166 RESID 90 (P): CB 32.403 32.403 32.888 -0.485 RESID 91 (V): N 120.679 120.679 123.581 -2.902 RESID 91 (V): HA 4.277 4.277 4.010 0.267 RESID 91 (V): C 173.958 173.958 174.927 -0.969 RESID 91 (V): CA 61.598 61.598 62.598 -1.000 RESID 91 (V): CB 33.947 33.947 32.681 1.266 RESID 91 (V): H 8.189 8.189 8.431 -0.242 RESID 92 (V): N 125.593 125.593 128.069 -2.476 RESID 92 (V): HA 5.007 5.007 4.682 0.325 RESID 92 (V): C 176.045 176.045 175.293 0.752 RESID 92 (V): CA 61.361 61.361 61.121 0.240 RESID 92 (V): CB 34.134 34.134 32.192 1.942 RESID 92 (V): H 8.300 8.300 8.362 -0.062 RESID 93 (I): N 127.733 127.733 124.345 3.388 RESID 93 (I): HA 4.416 4.416 4.690 -0.274 RESID 93 (I): C 174.071 174.071 174.519 -0.448 RESID 93 (I): CA 59.838 59.838 59.710 0.128 RESID 93 (I): CB 42.232 42.232 39.355 2.877 RESID 93 (I): H 9.471 9.471 8.970 0.501 RESID 94 (Q): N 123.610 123.610 127.130 -3.520 RESID 94 (Q): HA 5.541 5.541 5.113 0.428 RESID 94 (Q): C 175.328 175.328 175.265 0.063 RESID 94 (Q): CA 54.582 54.582 54.497 0.085 RESID 94 (Q): CB 32.029 32.029 29.806 2.223 RESID 94 (Q): H 8.522 8.522 8.684 -0.162 RESID 95 (Q): N 123.044 123.044 124.508 -1.464 RESID 95 (Q): HA 4.510 4.510 4.626 -0.116 RESID 95 (Q): C 173.530 173.530 174.165 -0.635 RESID 95 (Q): CA 54.922 54.922 54.400 0.522 RESID 95 (Q): CB 32.523 32.523 32.813 -0.290 RESID 95 (Q): H 8.893 8.893 8.981 -0.088 RESID 96 (E): N 128.881 128.881 126.987 1.894 RESID 96 (E): HA 5.743 5.743 4.753 0.990 RESID 96 (E): C 178.926 178.926 176.565 2.361 RESID 96 (E): CA 54.819 54.819 55.068 -0.249 RESID 96 (E): CB 31.525 31.525 30.955 0.570 RESID 96 (E): H 8.913 8.913 8.790 0.123 RESID 97 (T): N 116.022 116.022 119.973 -3.951 RESID 97 (T): HA 4.344 4.344 4.222 0.122 RESID 97 (T): C 176.660 176.660 175.297 1.363 RESID 97 (T): CA 61.453 61.453 63.041 -1.588 RESID 97 (T): CB 69.742 69.742 69.238 0.504 RESID 97 (T): H 8.740 8.740 8.693 0.047 RESID 98 (T): N 110.068 110.068 120.794 -10.726 RESID 98 (T): HA 4.270 4.270 4.108 0.162 RESID 98 (T): C 173.859 173.859 175.586 -1.727 RESID 98 (T): CA 62.659 62.659 65.002 -2.343 RESID 98 (T): CB 69.654 69.654 69.112 0.542 RESID 98 (T): H 7.287 7.287 8.668 -1.381 RESID 99 (G): N 103.540 103.540 109.706 -6.166 RESID 99 (G): C 174.225 174.225 172.768 1.457 RESID 99 (G): CA 44.955 44.955 44.897 0.058 RESID 99 (G): H 8.033 8.033 7.400 0.633 RESID 100 (T): N 114.887 114.887 117.541 -2.654 RESID 100 (T): HA 4.623 4.623 4.685 -0.062 RESID 100 (T): C 172.336 172.336 173.255 -0.919 RESID 100 (T): CA 59.775 59.775 59.250 0.525 RESID 100 (T): CB 70.644 70.644 70.354 0.290 RESID 100 (T): H 8.055 8.055 8.111 -0.056 RESID 101 (P): HA 4.499 4.499 4.200 0.299 RESID 101 (P): C 177.344 177.344 176.689 0.655 RESID 101 (P): CA 63.108 63.108 64.619 -1.511 RESID 101 (P): CB 32.286 32.286 32.128 0.158 RESID 102 (R): N 122.476 122.476 117.780 4.696 RESID 102 (R): HA 4.314 4.314 4.465 -0.151 RESID 102 (R): C 176.790 176.790 175.409 1.381 RESID 102 (R): CA 56.404 56.404 55.934 0.470 RESID 102 (R): CB 31.265 31.265 31.428 -0.163 RESID 102 (R): H 8.771 8.771 7.837 0.934 RESID 103 (S): HA 4.523 4.523 4.025 0.498 RESID 103 (S): CA 58.311 58.311 60.682 -2.371 RESID 103 (S): CB 64.168 64.168 62.573 1.595 RESID 104 (D): N 122.461 122.461 122.563 -0.102 RESID 104 (D): HA 4.648 4.648 4.871 -0.223 RESID 104 (D): CA 54.566 54.566 53.729 0.837 RESID 104 (D): CB 41.383 41.383 42.602 -1.219 RESID 104 (D): H 8.418 8.418 8.283 0.135 RESID 105 (G): N 109.250 109.250 108.764 0.486 RESID 105 (G): C 173.987 173.987 173.080 0.907 RESID 105 (G): CA 45.773 45.773 45.405 0.368 RESID 105 (G): H 8.390 8.390 8.340 0.050 N HA C CA CB H RESID 7 (T): ----- 0.258 ----- -1.803 0.945 ----- RESID 8 (T): -2.133 -0.072 0.769 0.081 0.061 0.344 RESID 9 (A): -2.627 -0.412 -0.326 1.655 -0.640 0.071 RESID 10 (P): ----- -0.192 -0.567 0.361 -0.894 ----- RESID 11 (D): -3.998 -0.311 -1.873 -0.591 -3.703 0.696 RESID 12 (A): -2.802 -0.142 0.571 0.643 -0.669 -0.188 RESID 13 (P): ----- -0.470 ----- -0.372 0.472 ----- RESID 14 (P): ----- 0.171 -0.188 0.135 0.195 ----- RESID 15 (D): -3.875 0.098 -1.911 -0.519 1.056 -0.076 RESID 16 (P): ----- 0.701 0.910 0.454 -1.318 ----- RESID 17 (T): -1.111 0.029 -1.453 -0.530 2.341 0.796 RESID 18 (V): -4.079 0.224 -0.611 -0.438 0.182 -0.091 RESID 19 (D): 1.841 0.128 -0.245 -0.913 2.317 0.307 RESID 20 (Q): -2.671 -0.136 -0.375 1.074 -0.879 -0.212 RESID 21 (V): -0.919 0.444 -1.163 0.295 2.082 -0.150 RESID 22 (D): 4.327 -0.274 -0.154 1.062 -2.291 0.603 RESID 23 (D): -3.324 0.198 -0.313 -0.882 0.103 -0.739 RESID 24 (T): -8.148 0.063 0.872 -0.969 2.395 -0.526 RESID 25 (S): 1.629 0.110 -0.424 -0.289 1.716 0.163 RESID 26 (I): -2.486 -0.366 0.399 1.020 1.888 -0.514 RESID 27 (V): 4.143 -0.247 0.626 1.895 -0.036 0.006 RESID 28 (V): 5.328 -0.080 -0.265 1.127 -0.864 -0.306 RESID 29 (R): -0.358 -0.232 -1.052 0.241 1.159 0.652 RESID 30 (W): -7.446 -0.271 -0.519 2.946 -0.481 -0.713 RESID 31 (S): ----- 0.072 -1.617 0.364 1.947 ----- RESID 32 (R): -2.576 0.146 1.112 0.401 2.436 0.637 RESID 33 (P): ----- -0.115 -1.289 1.000 0.202 ----- RESID 34 (Q): 2.450 -0.090 1.809 1.265 0.927 1.769 RESID 35 (A): -0.010 0.175 -0.561 -0.155 0.619 0.971 RESID 36 (P): ----- 0.152 -0.099 -0.237 -1.385 ----- RESID 37 (I): -4.327 -0.203 0.855 1.650 1.002 0.078 RESID 38 (T): -5.365 -0.229 -0.148 -0.397 -0.578 0.684 RESID 39 (G): -0.314 ----- -2.353 -0.419 ----- -0.354 RESID 40 (Y): -4.738 -0.383 -0.276 0.556 0.362 -0.266 RESID 41 (R): 3.239 -0.086 -1.306 2.089 1.924 0.219 RESID 42 (I): 4.749 0.207 -0.148 -2.045 -0.319 0.374 RESID 43 (V): -1.692 0.461 0.186 -0.032 2.469 0.339 RESID 44 (Y): -2.489 0.248 -0.273 0.947 3.287 0.365 RESID 45 (S): -1.787 0.090 -0.619 0.503 0.217 -0.256 RESID 46 (P): ----- -0.358 0.345 0.359 0.275 ----- RESID 47 (S): 1.184 -0.194 -0.028 0.033 0.390 0.275 RESID 48 (V): -0.940 0.001 1.109 0.492 -0.515 0.042 RESID 49 (E): 0.866 -0.158 1.588 0.634 -0.727 0.360 RESID 50 (G): -2.328 ----- 0.134 0.780 ----- -0.203 RESID 51 (S): -2.983 0.172 ----- -1.181 0.842 -0.366 RESID 52 (S): ----- -0.757 -0.075 1.077 -1.109 ----- RESID 53 (T): 1.193 -0.179 -0.550 1.516 -0.833 -0.264 RESID 54 (E): -0.566 0.030 -0.191 0.287 1.770 0.001 RESID 55 (L): -0.225 0.144 -0.040 0.316 0.691 0.993 RESID 56 (N): 0.106 0.044 0.073 0.995 1.426 0.204 RESID 57 (L): -2.725 0.078 -0.034 0.605 0.371 0.357 RESID 58 (P): ----- 0.433 -1.406 0.155 1.622 ----- RESID 59 (E): -2.951 -0.171 -1.412 -0.784 0.033 0.122 RESID 60 (T): -5.472 -0.256 1.297 1.343 1.604 -0.853 RESID 61 (A): 1.647 0.075 0.857 1.850 1.035 -0.309 RESID 62 (N): ----- -0.130 -0.945 -0.045 -0.613 ----- RESID 63 (S): -3.771 -0.155 -0.009 -0.800 0.184 0.042 RESID 64 (V): -3.798 -0.033 -2.872 0.552 -0.879 0.016 RESID 65 (T): -1.669 0.178 -0.520 -0.586 1.323 -0.147 RESID 66 (L): 0.146 0.245 -1.735 -1.023 -0.334 0.648 RESID 67 (S): 2.026 -0.171 -1.896 0.469 -0.992 -0.208 RESID 68 (D): -2.053 -0.062 0.723 -0.011 -0.087 0.648 RESID 69 (L): 0.945 0.004 -0.419 0.170 -2.403 1.261 RESID 70 (Q): 0.927 -0.080 0.493 0.119 -0.679 -0.233 RESID 71 (P): ----- 1.021 0.295 -0.681 1.783 ----- RESID 72 (G): -0.075 ----- 1.208 1.835 ----- -1.033 RESID 73 (V): 1.350 -0.248 -0.473 0.520 -0.672 -0.538 RESID 74 (Q): -2.297 -0.344 -0.569 1.022 1.530 -0.421 RESID 75 (Y): -0.814 0.130 0.029 0.897 -0.268 -0.091 RESID 76 (N): -2.862 0.077 0.491 -0.573 0.975 0.164 RESID 77 (I): 0.151 0.211 -1.700 0.208 2.726 0.496 RESID 78 (T): -2.533 -0.403 -0.610 1.149 0.474 0.793 RESID 79 (I): -1.203 0.423 -0.899 2.464 3.456 0.604 RESID 80 (Y): -2.648 -0.091 3.133 0.813 0.761 0.216 RESID 81 (A): -4.398 1.388 0.493 0.765 2.515 0.129 RESID 82 (V): -4.512 0.206 0.322 0.294 -0.496 -0.213 RESID 83 (E): -0.839 -0.085 -0.839 2.201 -0.139 -0.030 RESID 84 (E): 2.884 -0.309 -2.009 0.081 -2.077 0.345 RESID 85 (N): 3.476 -0.073 0.175 0.238 -1.344 0.030 RESID 86 (Q): 1.546 -0.140 0.736 0.881 0.101 0.353 RESID 87 (E): 1.352 0.306 -0.042 -0.384 0.485 -0.083 RESID 88 (S): -4.569 0.160 -0.175 -1.012 2.866 0.180 RESID 89 (T): 0.183 0.212 0.757 0.280 1.182 0.151 RESID 90 (P): ----- -0.353 1.749 1.166 -0.485 ----- RESID 91 (V): -2.902 0.267 -0.969 -1.000 1.266 -0.242 RESID 92 (V): -2.476 0.325 0.752 0.240 1.942 -0.062 RESID 93 (I): 3.388 -0.274 -0.448 0.128 2.877 0.501 RESID 94 (Q): -3.520 0.428 0.063 0.085 2.223 -0.162 RESID 95 (Q): -1.464 -0.116 -0.635 0.522 -0.290 -0.088 RESID 96 (E): 1.894 0.990 2.361 -0.249 0.570 0.123 RESID 97 (T): -3.951 0.122 1.363 -1.588 0.504 0.047 RESID 98 (T): -10.726 0.162 -1.727 -2.343 0.542 -1.381 RESID 99 (G): -6.166 ----- 1.457 0.058 ----- 0.633 RESID 100 (T): -2.654 -0.062 -0.919 0.525 0.290 -0.056 RESID 101 (P): ----- 0.299 0.655 -1.511 0.158 ----- RESID 102 (R): 4.696 -0.151 1.381 0.470 -0.163 0.934 RESID 103 (S): ----- 0.498 ----- -2.371 1.595 ----- RESID 104 (D): -0.102 -0.223 ----- 0.837 -1.219 0.135 RESID 105 (G): 0.486 ----- 0.907 0.368 ----- 0.050 DATA CS_STAT_INFO N RMS: 3.260 ppm Count: 83 Average Difference: 1.221 +/- 3.041 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 105 Average Difference: -0.025 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 1.062 ppm Count: 94 Average Difference: 0.119 +/- 1.061 ppm DATA CS_STAT_INFO CA RMS: 1.014 ppm Count: 100 Average Difference: -0.258 +/- 0.985 ppm DATA CS_STAT_INFO CB RMS: 1.419 ppm Count: 95 Average Difference: -0.478 +/- 1.343 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 83 Average Difference: -0.103 +/- 0.500 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.623 4.623 4.609 0.014 RESID 3 (H): CA 56.936 56.936 56.091 0.845 RESID 3 (H): CB 31.271 31.271 28.616 2.655 RESID 7 (T): HA 4.470 4.470 4.534 -0.064 RESID 7 (T): CA 61.923 61.923 61.828 0.095 RESID 7 (T): CB 70.142 70.142 70.735 -0.593 RESID 8 (T): N 116.706 116.706 121.852 -5.146 RESID 8 (T): HA 4.371 4.371 4.623 -0.252 RESID 8 (T): C 173.590 173.590 173.543 0.047 RESID 8 (T): CA 61.606 61.606 61.568 0.038 RESID 8 (T): CB 70.303 70.303 70.024 0.279 RESID 8 (T): H 8.238 8.238 8.412 -0.174 RESID 9 (A): N 127.030 127.030 130.415 -3.385 RESID 9 (A): HA 4.293 4.293 4.695 -0.402 RESID 9 (A): C 175.005 175.005 175.233 -0.228 RESID 9 (A): CA 50.813 50.813 49.097 1.716 RESID 9 (A): CB 18.430 18.430 18.908 -0.478 RESID 9 (A): H 8.220 8.220 8.254 -0.034 RESID 10 (P): HA 4.329 4.329 4.511 -0.182 RESID 10 (P): C 175.138 175.138 175.853 -0.715 RESID 10 (P): CA 62.797 62.797 62.524 0.273 RESID 10 (P): CB 31.837 31.837 32.540 -0.703 RESID 11 (D): N 116.244 116.244 122.239 -5.995 RESID 11 (D): HA 4.410 4.410 4.739 -0.329 RESID 11 (D): C 174.009 174.009 175.813 -1.804 RESID 11 (D): CA 53.383 53.383 54.340 -0.957 RESID 11 (D): CB 39.829 39.829 42.957 -3.128 RESID 11 (D): H 9.038 9.038 8.388 0.650 RESID 12 (A): N 120.012 120.012 122.608 -2.596 RESID 12 (A): HA 4.467 4.467 4.644 -0.177 RESID 12 (A): C 175.669 175.669 175.123 0.546 RESID 12 (A): CA 50.240 50.240 49.649 0.591 RESID 12 (A): CB 17.910 17.910 18.630 -0.720 RESID 12 (A): H 7.944 7.944 8.047 -0.103 RESID 13 (P): HA 4.489 4.489 5.032 -0.543 RESID 13 (P): CA 61.325 61.325 61.556 -0.231 RESID 13 (P): CB 31.829 31.829 31.298 0.531 RESID 14 (P): HA 4.486 4.486 4.308 0.178 RESID 14 (P): C 175.966 175.966 176.534 -0.568 RESID 14 (P): CA 62.995 62.995 62.871 0.124 RESID 14 (P): CB 32.629 32.629 32.252 0.378 RESID 15 (D): N 117.405 117.405 122.745 -5.340 RESID 15 (D): HA 4.558 4.558 4.469 0.089 RESID 15 (D): C 173.011 173.011 175.024 -2.013 RESID 15 (D): CA 54.230 54.230 54.536 -0.306 RESID 15 (D): CB 41.322 41.322 40.333 0.989 RESID 15 (D): H 8.470 8.470 8.435 0.035 RESID 16 (P): HA 5.352 5.352 4.540 0.812 RESID 16 (P): C 177.534 177.534 176.435 1.099 RESID 16 (P): CA 63.604 63.604 63.432 0.172 RESID 16 (P): CB 31.484 31.484 32.961 -1.477 RESID 17 (T): N 117.955 117.955 118.063 -0.108 RESID 17 (T): HA 4.563 4.563 4.530 0.033 RESID 17 (T): C 172.578 172.578 174.301 -1.723 RESID 17 (T): CA 61.093 61.093 61.664 -0.571 RESID 17 (T): CB 72.478 72.478 70.500 1.978 RESID 17 (T): H 9.415 9.415 8.510 0.905 RESID 18 (V): N 124.494 124.494 128.738 -4.244 RESID 18 (V): HA 4.372 4.372 4.105 0.267 RESID 18 (V): C 175.392 175.392 175.862 -0.470 RESID 18 (V): CA 62.850 62.850 63.277 -0.427 RESID 18 (V): CB 32.074 32.074 31.781 0.293 RESID 18 (V): H 8.645 8.645 8.819 -0.174 RESID 19 (D): N 129.904 129.904 128.506 1.398 RESID 19 (D): HA 4.723 4.723 4.600 0.123 RESID 19 (D): C 175.427 175.427 175.643 -0.216 RESID 19 (D): CA 54.903 54.903 55.540 -0.637 RESID 19 (D): CB 44.271 44.271 42.044 2.227 RESID 19 (D): H 8.805 8.805 8.548 0.257 RESID 20 (Q): N 115.835 115.835 118.268 -2.433 RESID 20 (Q): HA 4.450 4.450 4.590 -0.140 RESID 20 (Q): C 173.593 173.593 173.906 -0.313 RESID 20 (Q): CA 55.945 55.945 54.845 1.100 RESID 20 (Q): CB 31.989 31.989 32.904 -0.915 RESID 20 (Q): H 7.431 7.431 7.538 -0.107 RESID 21 (V): N 122.956 122.956 121.482 1.474 RESID 21 (V): HA 4.719 4.719 4.299 0.420 RESID 21 (V): C 173.753 173.753 174.896 -1.143 RESID 21 (V): CA 61.319 61.319 60.858 0.461 RESID 21 (V): CB 35.003 35.003 34.452 0.551 RESID 21 (V): H 8.317 8.317 8.344 -0.027 RESID 22 (D): N 129.722 129.722 124.020 5.702 RESID 22 (D): HA 4.754 4.754 5.109 -0.355 RESID 22 (D): C 176.114 176.114 175.968 0.146 RESID 22 (D): CA 53.639 53.639 51.981 1.658 RESID 22 (D): CB 41.377 41.377 43.789 -2.412 RESID 22 (D): H 8.778 8.778 8.356 0.422 RESID 23 (D): N 115.970 115.970 119.333 -3.363 RESID 23 (D): HA 4.634 4.634 4.527 0.107 RESID 23 (D): C 175.820 175.820 176.478 -0.658 RESID 23 (D): CA 56.327 56.327 57.632 -1.305 RESID 23 (D): CB 40.906 40.906 41.377 -0.471 RESID 23 (D): H 8.049 8.049 8.582 -0.533 RESID 24 (T): N 97.756 97.756 108.168 -10.412 RESID 24 (T): HA 4.566 4.566 4.467 0.099 RESID 24 (T): C 174.274 174.274 173.781 0.493 RESID 24 (T): CA 59.595 59.595 60.975 -1.380 RESID 24 (T): CB 71.670 71.670 68.981 2.689 RESID 24 (T): H 7.392 7.392 7.771 -0.379 RESID 25 (S): N 116.249 116.249 116.222 0.027 RESID 25 (S): HA 5.440 5.440 5.318 0.122 RESID 25 (S): C 171.891 171.891 172.289 -0.398 RESID 25 (S): CA 57.670 57.670 58.202 -0.532 RESID 25 (S): CB 67.439 67.439 66.040 1.399 RESID 25 (S): H 7.693 7.693 7.609 0.084 RESID 26 (I): N 118.594 118.594 121.969 -3.375 RESID 26 (I): HA 4.414 4.414 4.592 -0.178 RESID 26 (I): C 174.020 174.020 173.402 0.618 RESID 26 (I): CA 61.134 61.134 60.619 0.515 RESID 26 (I): CB 45.088 45.088 43.039 2.049 RESID 26 (I): H 8.141 8.141 8.764 -0.623 RESID 27 (V): N 126.778 126.778 123.595 3.183 RESID 27 (V): HA 4.973 4.973 5.180 -0.207 RESID 27 (V): C 175.692 175.692 174.939 0.753 RESID 27 (V): CA 61.449 61.449 59.629 1.820 RESID 27 (V): CB 33.813 33.813 33.809 0.004 RESID 27 (V): H 8.642 8.642 8.818 -0.176 RESID 28 (V): N 127.624 127.624 120.915 6.709 RESID 28 (V): HA 4.860 4.860 5.137 -0.277 RESID 28 (V): C 173.467 173.467 173.898 -0.431 RESID 28 (V): CA 60.454 60.454 58.881 1.573 RESID 28 (V): CB 34.952 34.952 35.716 -0.764 RESID 28 (V): H 8.656 8.656 8.986 -0.330 RESID 29 (R): N 123.905 123.905 123.625 0.280 RESID 29 (R): HA 4.717 4.717 4.958 -0.241 RESID 29 (R): C 174.147 174.147 175.233 -1.086 RESID 29 (R): CA 54.866 54.866 54.459 0.407 RESID 29 (R): CB 34.191 34.191 33.037 1.154 RESID 29 (R): H 9.075 9.075 8.451 0.624 RESID 30 (W): N 116.284 116.284 124.012 -7.728 RESID 30 (W): HA 4.846 4.846 5.103 -0.257 RESID 30 (W): C 174.778 174.778 175.547 -0.769 RESID 30 (W): CA 57.535 57.535 54.585 2.950 RESID 30 (W): CB 30.298 30.298 31.225 -0.927 RESID 30 (W): H 7.512 7.512 8.037 -0.525 RESID 31 (S): HA 4.747 4.747 4.654 0.093 RESID 31 (S): C 172.773 172.773 174.641 -1.868 RESID 31 (S): CA 57.875 57.875 57.167 0.708 RESID 31 (S): CB 64.093 64.093 62.995 1.097 RESID 32 (R): N 122.062 122.062 125.768 -3.706 RESID 32 (R): HA 4.879 4.879 4.815 0.064 RESID 32 (R): C 175.788 175.788 174.574 1.214 RESID 32 (R): CA 55.285 55.285 54.973 0.312 RESID 32 (R): CB 31.420 31.420 28.825 2.595 RESID 32 (R): H 8.337 8.337 7.826 0.511 RESID 33 (P): HA 4.476 4.476 4.620 -0.144 RESID 33 (P): C 175.739 175.739 177.104 -1.365 RESID 33 (P): CA 62.966 62.966 61.950 1.016 RESID 33 (P): CB 32.975 32.975 32.710 0.265 RESID 34 (Q): N 122.510 122.510 119.819 2.691 RESID 34 (Q): HA 4.154 4.154 4.322 -0.168 RESID 34 (Q): C 177.396 177.396 175.790 1.606 RESID 34 (Q): CA 57.503 57.503 56.400 1.103 RESID 34 (Q): CB 29.646 29.646 28.763 0.883 RESID 34 (Q): H 10.310 10.310 8.581 1.729 RESID 35 (A): N 123.797 123.797 123.847 -0.050 RESID 35 (A): HA 4.478 4.478 4.361 0.117 RESID 35 (A): C 174.959 174.959 175.792 -0.833 RESID 35 (A): CA 50.867 50.867 50.977 -0.110 RESID 35 (A): CB 19.170 19.170 18.798 0.372 RESID 35 (A): H 8.725 8.725 7.664 1.061 RESID 36 (P): HA 4.583 4.583 4.447 0.136 RESID 36 (P): C 175.555 175.555 175.597 -0.042 RESID 36 (P): CA 63.002 63.002 63.189 -0.187 RESID 36 (P): CB 29.975 29.975 31.287 -1.312 RESID 37 (I): N 114.656 114.656 119.009 -4.353 RESID 37 (I): HA 4.400 4.400 4.647 -0.247 RESID 37 (I): C 176.204 176.204 175.303 0.901 RESID 37 (I): CA 61.111 61.111 59.503 1.608 RESID 37 (I): CB 41.642 41.642 40.487 1.155 RESID 37 (I): H 7.946 7.946 7.781 0.165 RESID 38 (T): N 109.332 109.332 116.417 -7.085 RESID 38 (T): HA 4.576 4.576 4.635 -0.059 RESID 38 (T): C 175.325 175.325 175.600 -0.275 RESID 38 (T): CA 61.858 61.858 62.268 -0.410 RESID 38 (T): CB 69.971 69.971 70.056 -0.085 RESID 38 (T): H 9.767 9.767 8.995 0.772 RESID 39 (G): N 109.326 109.326 109.314 0.012 RESID 39 (G): C 169.390 169.390 171.875 -2.485 RESID 39 (G): CA 45.640 45.640 45.913 -0.273 RESID 39 (G): H 7.641 7.641 7.905 -0.264 RESID 40 (Y): N 113.638 113.638 118.283 -4.645 RESID 40 (Y): HA 5.352 5.352 5.746 -0.394 RESID 40 (Y): C 174.719 174.719 175.022 -0.303 RESID 40 (Y): CA 56.989 56.989 56.485 0.504 RESID 40 (Y): CB 43.319 43.319 42.954 0.365 RESID 40 (Y): H 8.470 8.470 8.740 -0.270 RESID 41 (R): N 125.140 125.140 121.974 3.166 RESID 41 (R): HA 5.282 5.282 5.301 -0.019 RESID 41 (R): C 173.714 173.714 175.040 -1.326 RESID 41 (R): CA 55.769 55.769 53.754 2.015 RESID 41 (R): CB 34.701 34.701 32.682 2.019 RESID 41 (R): H 9.148 9.148 8.907 0.241 RESID 42 (I): N 126.999 126.999 122.146 4.853 RESID 42 (I): HA 5.342 5.342 5.140 0.202 RESID 42 (I): C 174.706 174.706 174.925 -0.219 RESID 42 (I): CA 58.783 58.783 60.845 -2.062 RESID 42 (I): CB 40.394 40.394 40.668 -0.274 RESID 42 (I): H 9.237 9.237 8.864 0.373 RESID 43 (V): N 126.775 126.775 128.481 -1.706 RESID 43 (V): HA 5.348 5.348 4.814 0.534 RESID 43 (V): C 175.795 175.795 175.709 0.086 RESID 43 (V): CA 60.604 60.604 60.612 -0.008 RESID 43 (V): CB 35.179 35.179 32.560 2.619 RESID 43 (V): H 9.369 9.369 9.058 0.311 RESID 44 (Y): N 122.788 122.788 125.291 -2.503 RESID 44 (Y): HA 6.244 6.244 5.929 0.315 RESID 44 (Y): C 174.353 174.353 174.449 -0.096 RESID 44 (Y): CA 55.410 55.410 54.437 0.973 RESID 44 (Y): CB 43.350 43.350 40.045 3.305 RESID 44 (Y): H 9.253 9.253 8.802 0.451 RESID 45 (S): N 114.339 114.339 117.215 -2.876 RESID 45 (S): HA 5.208 5.208 4.971 0.237 RESID 45 (S): C 171.693 171.693 172.126 -0.433 RESID 45 (S): CA 55.870 55.870 54.094 1.776 RESID 45 (S): CB 65.646 65.646 65.576 0.070 RESID 45 (S): H 8.797 8.797 9.112 -0.315 RESID 46 (P): HA 4.386 4.386 4.753 -0.367 RESID 46 (P): C 177.666 177.666 177.869 -0.203 RESID 46 (P): CA 62.692 62.692 62.139 0.553 RESID 46 (P): CB 32.017 32.017 31.778 0.239 RESID 47 (S): N 118.732 118.732 121.427 -2.695 RESID 47 (S): HA 4.069 4.069 4.334 -0.265 RESID 47 (S): C 175.055 175.055 175.105 -0.050 RESID 47 (S): CA 60.992 60.992 60.661 0.331 RESID 47 (S): CB 63.541 63.541 63.131 0.410 RESID 47 (S): H 8.648 8.648 8.843 -0.195 RESID 48 (V): N 117.213 117.213 114.193 3.020 RESID 48 (V): HA 4.082 4.082 4.388 -0.306 RESID 48 (V): C 175.456 175.456 174.972 0.484 RESID 48 (V): CA 62.987 62.987 61.173 1.814 RESID 48 (V): CB 32.869 32.869 31.583 1.286 RESID 48 (V): H 7.640 7.640 7.462 0.178 RESID 49 (E): N 119.528 119.528 118.817 0.711 RESID 49 (E): HA 4.148 4.148 4.022 0.126 RESID 49 (E): C 176.081 176.081 175.869 0.212 RESID 49 (E): CA 57.174 57.174 57.438 -0.264 RESID 49 (E): CB 30.168 30.168 29.088 1.080 RESID 49 (E): H 8.150 8.150 7.711 0.439 RESID 50 (G): N 108.013 108.013 108.190 -0.177 RESID 50 (G): C 173.617 173.617 173.231 0.386 RESID 50 (G): CA 45.410 45.410 44.631 0.779 RESID 50 (G): H 8.144 8.144 8.261 -0.117 RESID 51 (S): N 115.893 115.893 119.944 -4.051 RESID 51 (S): HA 4.604 4.604 4.786 -0.182 RESID 51 (S): CA 58.145 58.145 57.438 0.707 RESID 51 (S): CB 64.429 64.429 63.517 0.912 RESID 51 (S): H 8.248 8.248 8.485 -0.237 RESID 52 (S): HA 4.795 4.795 5.597 -0.802 RESID 52 (S): C 173.840 173.840 173.836 0.004 RESID 52 (S): CA 58.319 58.319 56.984 1.335 RESID 52 (S): CB 65.231 65.231 66.263 -1.032 RESID 53 (T): N 121.052 121.052 118.198 2.854 RESID 53 (T): HA 4.294 4.294 4.417 -0.123 RESID 53 (T): C 171.241 171.241 171.859 -0.618 RESID 53 (T): CA 62.799 62.799 61.607 1.192 RESID 53 (T): CB 70.995 70.995 71.974 -0.979 RESID 53 (T): H 8.344 8.344 8.508 -0.164 RESID 54 (E): N 125.190 125.190 126.019 -0.829 RESID 54 (E): HA 5.614 5.614 5.575 0.039 RESID 54 (E): C 175.175 175.175 175.202 -0.027 RESID 54 (E): CA 54.512 54.512 54.102 0.410 RESID 54 (E): CB 33.671 33.671 31.607 2.064 RESID 54 (E): H 8.458 8.458 8.510 -0.052 RESID 55 (L): N 125.745 125.745 126.323 -0.578 RESID 55 (L): HA 4.855 4.855 4.754 0.101 RESID 55 (L): C 175.121 175.121 174.765 0.356 RESID 55 (L): CA 54.006 54.006 53.869 0.137 RESID 55 (L): CB 45.736 45.736 45.131 0.605 RESID 55 (L): H 9.755 9.755 8.748 1.007 RESID 56 (N): N 120.517 120.517 120.468 0.049 RESID 56 (N): HA 5.564 5.564 5.702 -0.138 RESID 56 (N): C 174.180 174.180 174.068 0.112 RESID 56 (N): CA 53.275 53.275 52.260 1.016 RESID 56 (N): CB 41.451 41.451 40.066 1.385 RESID 56 (N): H 8.727 8.727 8.509 0.218 RESID 57 (L): N 123.534 123.534 126.123 -2.589 RESID 57 (L): HA 5.135 5.135 5.067 0.068 RESID 57 (L): C 174.960 174.960 174.925 0.035 RESID 57 (L): CA 52.125 52.125 51.521 0.604 RESID 57 (L): CB 44.808 44.808 44.625 0.183 RESID 57 (L): H 9.075 9.075 8.733 0.342 RESID 58 (P): HA 5.055 5.055 4.657 0.398 RESID 58 (P): C 176.897 176.897 178.305 -1.408 RESID 58 (P): CA 62.590 62.590 62.338 0.252 RESID 58 (P): CB 33.867 33.867 32.307 1.560 RESID 59 (E): N 117.522 117.522 120.582 -3.060 RESID 59 (E): HA 3.981 3.981 4.132 -0.151 RESID 59 (E): C 175.246 175.246 176.853 -1.607 RESID 59 (E): CA 58.905 58.905 59.866 -0.961 RESID 59 (E): CB 28.924 28.924 28.788 0.136 RESID 59 (E): H 8.905 8.905 8.674 0.231 RESID 60 (T): N 106.153 106.153 112.113 -5.960 RESID 60 (T): HA 4.155 4.155 4.307 -0.152 RESID 60 (T): C 175.087 175.087 173.424 1.663 RESID 60 (T): CA 61.646 61.646 61.076 0.570 RESID 60 (T): CB 69.638 69.638 67.843 1.795 RESID 60 (T): H 7.056 7.056 7.997 -0.941 RESID 61 (A): N 125.590 125.590 123.266 2.324 RESID 61 (A): HA 4.350 4.350 4.318 0.032 RESID 61 (A): C 176.988 176.988 175.815 1.173 RESID 61 (A): CA 53.470 53.470 51.199 2.271 RESID 61 (A): CB 21.224 21.224 20.516 0.708 RESID 61 (A): H 7.808 7.808 8.009 -0.201 RESID 62 (N): HA 3.663 3.663 3.614 0.049 RESID 62 (N): C 171.666 171.666 172.568 -0.902 RESID 62 (N): CA 52.178 52.178 52.176 0.002 RESID 62 (N): CB 39.676 39.676 39.963 -0.287 RESID 63 (S): N 109.802 109.802 113.739 -3.937 RESID 63 (S): HA 4.341 4.341 4.516 -0.175 RESID 63 (S): C 172.378 172.378 172.401 -0.023 RESID 63 (S): CA 56.541 56.541 57.274 -0.733 RESID 63 (S): CB 65.498 65.498 64.881 0.617 RESID 63 (S): H 6.764 6.764 6.732 0.032 RESID 64 (V): N 117.873 117.873 121.956 -4.083 RESID 64 (V): HA 4.440 4.440 4.478 -0.038 RESID 64 (V): C 171.395 171.395 174.480 -3.085 RESID 64 (V): CA 60.744 60.744 59.321 1.423 RESID 64 (V): CB 35.091 35.091 34.849 0.242 RESID 64 (V): H 8.793 8.793 8.778 0.015 RESID 65 (T): N 123.328 123.328 124.221 -0.893 RESID 65 (T): HA 4.703 4.703 4.517 0.186 RESID 65 (T): C 173.608 173.608 174.269 -0.661 RESID 65 (T): CA 62.094 62.094 62.331 -0.237 RESID 65 (T): CB 69.754 69.754 68.237 1.517 RESID 65 (T): H 8.377 8.377 8.509 -0.132 RESID 66 (L): N 130.029 130.029 127.279 2.750 RESID 66 (L): HA 4.351 4.351 4.165 0.186 RESID 66 (L): C 174.738 174.738 176.186 -1.448 RESID 66 (L): CA 53.558 53.558 54.458 -0.900 RESID 66 (L): CB 41.206 41.206 41.658 -0.452 RESID 66 (L): H 9.232 9.232 8.625 0.607 RESID 67 (S): N 117.107 117.107 115.810 1.297 RESID 67 (S): HA 4.936 4.936 5.104 -0.168 RESID 67 (S): C 172.509 172.509 173.855 -1.346 RESID 67 (S): CA 57.340 57.340 56.523 0.817 RESID 67 (S): CB 66.115 66.115 65.543 0.572 RESID 67 (S): H 8.174 8.174 8.173 0.001 RESID 68 (D): N 116.924 116.924 118.964 -2.040 RESID 68 (D): HA 4.354 4.354 4.352 0.002 RESID 68 (D): C 175.654 175.654 175.163 0.491 RESID 68 (D): CA 55.602 55.602 55.646 -0.044 RESID 68 (D): CB 39.714 39.714 39.292 0.422 RESID 68 (D): H 9.003 9.003 8.313 0.690 RESID 69 (L): N 116.713 116.713 116.695 0.018 RESID 69 (L): HA 4.336 4.336 4.392 -0.056 RESID 69 (L): C 175.793 175.793 176.529 -0.736 RESID 69 (L): CA 53.547 53.547 54.319 -0.772 RESID 69 (L): CB 41.034 41.034 42.857 -1.823 RESID 69 (L): H 8.605 8.605 7.275 1.330 RESID 70 (Q): N 118.301 118.301 117.611 0.690 RESID 70 (Q): HA 4.766 4.766 4.887 -0.121 RESID 70 (Q): C 174.178 174.178 173.850 0.328 RESID 70 (Q): CA 52.948 52.948 52.202 0.746 RESID 70 (Q): CB 30.626 30.626 30.188 0.438 RESID 70 (Q): H 8.288 8.288 8.473 -0.185 RESID 71 (P): HA 5.252 5.252 4.219 1.033 RESID 71 (P): C 177.837 177.837 177.529 0.308 RESID 71 (P): CA 63.098 63.098 63.816 -0.718 RESID 71 (P): CB 33.393 33.393 31.382 2.011 RESID 72 (G): N 111.077 111.077 111.866 -0.789 RESID 72 (G): C 174.621 174.621 173.281 1.340 RESID 72 (G): CA 47.226 47.226 45.166 2.060 RESID 72 (G): H 7.348 7.348 8.459 -1.111 RESID 73 (V): N 120.434 120.434 119.021 1.413 RESID 73 (V): HA 4.112 4.112 4.375 -0.263 RESID 73 (V): C 173.963 173.963 174.704 -0.741 RESID 73 (V): CA 61.694 61.694 60.707 0.987 RESID 73 (V): CB 35.423 35.423 35.918 -0.495 RESID 73 (V): H 7.670 7.670 8.517 -0.847 RESID 74 (Q): N 123.606 123.606 125.203 -1.597 RESID 74 (Q): HA 4.207 4.207 4.404 -0.197 RESID 74 (Q): C 174.283 174.283 174.474 -0.191 RESID 74 (Q): CA 56.505 56.505 55.885 0.620 RESID 74 (Q): CB 30.475 30.475 28.918 1.557 RESID 74 (Q): H 8.263 8.263 8.732 -0.469 RESID 75 (Y): N 127.153 127.153 127.506 -0.353 RESID 75 (Y): HA 4.740 4.740 4.916 -0.176 RESID 75 (Y): C 174.412 174.412 174.852 -0.440 RESID 75 (Y): CA 59.183 59.183 57.112 2.071 RESID 75 (Y): CB 40.881 40.881 41.012 -0.131 RESID 75 (Y): H 8.916 8.916 9.062 -0.146 RESID 76 (N): N 120.363 120.363 123.895 -3.532 RESID 76 (N): HA 5.193 5.193 5.045 0.148 RESID 76 (N): C 174.903 174.903 174.282 0.621 RESID 76 (N): CA 52.839 52.839 53.310 -0.471 RESID 76 (N): CB 40.339 40.339 39.792 0.547 RESID 76 (N): H 9.014 9.014 8.957 0.057 RESID 77 (I): N 127.376 127.376 128.468 -1.092 RESID 77 (I): HA 4.648 4.648 4.378 0.270 RESID 77 (I): C 173.510 173.510 175.093 -1.583 RESID 77 (I): CA 61.356 61.356 61.144 0.212 RESID 77 (I): CB 40.911 40.911 38.057 2.854 RESID 77 (I): H 9.466 9.466 9.018 0.448 RESID 78 (T): N 124.282 124.282 126.506 -2.224 RESID 78 (T): HA 5.117 5.117 5.513 -0.396 RESID 78 (T): C 173.140 173.140 173.850 -0.710 RESID 78 (T): CA 61.961 61.961 61.011 0.950 RESID 78 (T): CB 70.244 70.244 69.353 0.891 RESID 78 (T): H 9.535 9.535 8.725 0.810 RESID 79 (I): N 125.033 125.033 126.626 -1.593 RESID 79 (I): HA 4.591 4.591 4.313 0.278 RESID 79 (I): C 173.827 173.827 174.740 -0.913 RESID 79 (I): CA 60.748 60.748 58.391 2.357 RESID 79 (I): CB 41.270 41.270 37.829 3.441 RESID 79 (I): H 8.974 8.974 8.434 0.540 RESID 80 (Y): N 122.647 122.647 125.209 -2.562 RESID 80 (Y): HA 4.519 4.519 4.552 -0.033 RESID 80 (Y): C 177.072 177.072 174.082 2.990 RESID 80 (Y): CA 56.401 56.401 55.865 0.536 RESID 80 (Y): CB 40.900 40.900 39.727 1.173 RESID 80 (Y): H 9.137 9.137 8.947 0.190 RESID 81 (A): N 124.412 124.412 128.426 -4.014 RESID 81 (A): HA 4.753 4.753 3.335 1.418 RESID 81 (A): C 175.811 175.811 175.087 0.724 RESID 81 (A): CA 51.657 51.657 51.062 0.595 RESID 81 (A): CB 21.316 21.316 18.688 2.628 RESID 81 (A): H 8.764 8.764 8.793 -0.029 RESID 82 (V): N 120.278 120.278 124.758 -4.480 RESID 82 (V): HA 4.613 4.613 4.276 0.337 RESID 82 (V): C 174.662 174.662 174.217 0.445 RESID 82 (V): CA 61.179 61.179 60.753 0.426 RESID 82 (V): CB 34.671 34.671 34.996 -0.325 RESID 82 (V): H 8.276 8.276 8.404 -0.128 RESID 83 (E): N 127.125 127.125 127.897 -0.772 RESID 83 (E): HA 4.537 4.537 4.657 -0.120 RESID 83 (E): C 175.133 175.133 176.452 -1.319 RESID 83 (E): CA 56.000 56.000 54.178 1.822 RESID 83 (E): CB 31.716 31.716 31.818 -0.102 RESID 83 (E): H 8.849 8.849 8.647 0.202 RESID 84 (E): N 125.009 125.009 122.321 2.688 RESID 84 (E): HA 3.682 3.682 4.035 -0.353 RESID 84 (E): C 174.988 174.988 177.251 -2.263 RESID 84 (E): CA 59.362 59.362 59.202 0.160 RESID 84 (E): CB 27.722 27.722 29.791 -2.069 RESID 84 (E): H 8.952 8.952 8.889 0.063 RESID 85 (N): N 119.010 119.010 113.624 5.386 RESID 85 (N): HA 4.706 4.706 4.861 -0.155 RESID 85 (N): C 174.499 174.499 174.055 0.444 RESID 85 (N): CA 53.953 53.953 53.104 0.849 RESID 85 (N): CB 39.030 39.030 40.024 -0.994 RESID 85 (N): H 8.412 8.412 8.701 -0.289 RESID 86 (Q): N 119.080 119.080 118.658 0.422 RESID 86 (Q): HA 4.604 4.604 4.622 -0.018 RESID 86 (Q): C 174.270 174.270 173.879 0.391 RESID 86 (Q): CA 55.292 55.292 54.516 0.776 RESID 86 (Q): CB 32.011 32.011 32.815 -0.804 RESID 86 (Q): H 8.086 8.086 7.449 0.637 RESID 87 (E): N 120.589 120.589 119.899 0.690 RESID 87 (E): HA 5.214 5.214 4.694 0.520 RESID 87 (E): C 176.092 176.092 175.839 0.253 RESID 87 (E): CA 54.722 54.722 55.544 -0.822 RESID 87 (E): CB 33.715 33.715 32.525 1.190 RESID 87 (E): H 8.498 8.498 8.628 -0.130 RESID 88 (S): N 116.013 116.013 121.844 -5.831 RESID 88 (S): HA 4.547 4.547 4.377 0.170 RESID 88 (S): C 175.202 175.202 175.379 -0.177 RESID 88 (S): CA 58.211 58.211 59.259 -1.048 RESID 88 (S): CB 66.959 66.959 64.040 2.918 RESID 88 (S): H 8.954 8.954 8.721 0.233 RESID 89 (T): N 114.798 114.798 115.023 -0.225 RESID 89 (T): HA 4.520 4.520 4.279 0.241 RESID 89 (T): C 173.754 173.754 173.059 0.695 RESID 89 (T): CA 61.673 61.673 61.557 0.116 RESID 89 (T): CB 69.286 69.286 68.453 0.833 RESID 89 (T): H 8.559 8.559 8.323 0.236 RESID 90 (P): HA 4.155 4.155 4.403 -0.248 RESID 90 (P): C 177.970 177.970 176.302 1.668 RESID 90 (P): CA 62.725 62.725 61.848 0.877 RESID 90 (P): CB 32.403 32.403 32.853 -0.450 RESID 91 (V): N 120.679 120.679 124.981 -4.302 RESID 91 (V): HA 4.277 4.277 3.937 0.340 RESID 91 (V): C 173.958 173.958 174.679 -0.721 RESID 91 (V): CA 61.598 61.598 62.541 -0.943 RESID 91 (V): CB 33.947 33.947 32.489 1.458 RESID 91 (V): H 8.189 8.189 8.466 -0.277 RESID 92 (V): N 125.593 125.593 128.189 -2.596 RESID 92 (V): HA 5.007 5.007 4.602 0.405 RESID 92 (V): C 176.045 176.045 175.608 0.437 RESID 92 (V): CA 61.361 61.361 61.257 0.104 RESID 92 (V): CB 34.134 34.134 32.110 2.024 RESID 92 (V): H 8.300 8.300 8.489 -0.189 RESID 93 (I): N 127.733 127.733 124.959 2.774 RESID 93 (I): HA 4.416 4.416 4.699 -0.283 RESID 93 (I): C 174.071 174.071 174.540 -0.469 RESID 93 (I): CA 59.838 59.838 59.851 -0.013 RESID 93 (I): CB 42.232 42.232 39.094 3.138 RESID 93 (I): H 9.471 9.471 8.933 0.538 RESID 94 (Q): N 123.610 123.610 127.557 -3.947 RESID 94 (Q): HA 5.541 5.541 5.168 0.373 RESID 94 (Q): C 175.328 175.328 175.117 0.211 RESID 94 (Q): CA 54.582 54.582 54.531 0.051 RESID 94 (Q): CB 32.029 32.029 30.363 1.666 RESID 94 (Q): H 8.522 8.522 8.657 -0.135 RESID 95 (Q): N 123.044 123.044 124.445 -1.401 RESID 95 (Q): HA 4.510 4.510 4.648 -0.138 RESID 95 (Q): C 173.530 173.530 174.304 -0.774 RESID 95 (Q): CA 54.922 54.922 54.699 0.223 RESID 95 (Q): CB 32.523 32.523 33.014 -0.491 RESID 95 (Q): H 8.893 8.893 9.105 -0.212 RESID 96 (E): N 128.881 128.881 126.908 1.973 RESID 96 (E): HA 5.743 5.743 4.814 0.929 RESID 96 (E): C 178.926 178.926 176.567 2.359 RESID 96 (E): CA 54.819 54.819 55.568 -0.749 RESID 96 (E): CB 31.525 31.525 30.422 1.103 RESID 96 (E): H 8.913 8.913 8.714 0.199 RESID 97 (T): N 116.022 116.022 118.977 -2.955 RESID 97 (T): HA 4.344 4.344 4.192 0.152 RESID 97 (T): C 176.660 176.660 175.444 1.216 RESID 97 (T): CA 61.453 61.453 62.844 -1.391 RESID 97 (T): CB 69.742 69.742 69.416 0.326 RESID 97 (T): H 8.740 8.740 8.805 -0.065 RESID 98 (T): N 110.068 110.068 119.237 -9.169 RESID 98 (T): HA 4.270 4.270 4.106 0.164 RESID 98 (T): C 173.859 173.859 175.748 -1.889 RESID 98 (T): CA 62.659 62.659 64.638 -1.979 RESID 98 (T): CB 69.654 69.654 68.864 0.790 RESID 98 (T): H 7.287 7.287 8.505 -1.218 RESID 99 (G): N 103.540 103.540 109.903 -6.363 RESID 99 (G): C 174.225 174.225 173.407 0.818 RESID 99 (G): CA 44.955 44.955 44.771 0.184 RESID 99 (G): H 8.033 8.033 7.542 0.491 RESID 100 (T): N 114.887 114.887 119.799 -4.912 RESID 100 (T): HA 4.623 4.623 4.628 -0.005 RESID 100 (T): C 172.336 172.336 172.876 -0.540 RESID 100 (T): CA 59.775 59.775 61.098 -1.323 RESID 100 (T): CB 70.644 70.644 68.403 2.241 RESID 100 (T): H 8.055 8.055 8.093 -0.038 RESID 101 (P): HA 4.499 4.499 4.448 0.051 RESID 101 (P): C 177.344 177.344 176.312 1.032 RESID 101 (P): CA 63.108 63.108 63.292 -0.184 RESID 101 (P): CB 32.286 32.286 31.692 0.594 RESID 102 (R): N 122.476 122.476 125.648 -3.172 RESID 102 (R): HA 4.314 4.314 4.286 0.028 RESID 102 (R): C 176.790 176.790 175.802 0.988 RESID 102 (R): CA 56.404 56.404 56.219 0.185 RESID 102 (R): CB 31.265 31.265 30.655 0.610 RESID 102 (R): H 8.771 8.771 8.336 0.435 RESID 103 (S): HA 4.523 4.523 4.264 0.259 RESID 103 (S): CA 58.311 58.311 58.518 -0.207 RESID 103 (S): CB 64.168 64.168 62.795 1.373 RESID 104 (D): N 122.461 122.461 121.259 1.202 RESID 104 (D): HA 4.648 4.648 4.792 -0.144 RESID 104 (D): CA 54.566 54.566 53.551 1.015 RESID 104 (D): CB 41.383 41.383 42.716 -1.333 RESID 104 (D): H 8.418 8.418 8.281 0.137 RESID 105 (G): N 109.250 109.250 110.111 -0.861 RESID 105 (G): C 173.987 173.987 174.794 -0.807 RESID 105 (G): CA 45.773 45.773 45.257 0.516 RESID 105 (G): H 8.390 8.390 8.661 -0.271 N HA C CA CB H RESID 7 (T): ----- -0.064 ----- 0.095 -0.593 ----- RESID 8 (T): -5.146 -0.252 0.047 0.038 0.279 -0.174 RESID 9 (A): -3.385 -0.402 -0.228 1.716 -0.478 -0.034 RESID 10 (P): ----- -0.182 -0.715 0.273 -0.703 ----- RESID 11 (D): -5.995 -0.329 -1.804 -0.957 -3.128 0.650 RESID 12 (A): -2.596 -0.177 0.546 0.591 -0.720 -0.103 RESID 13 (P): ----- -0.543 ----- -0.231 0.531 ----- RESID 14 (P): ----- 0.178 -0.568 0.124 0.378 ----- RESID 15 (D): -5.340 0.089 -2.013 -0.306 0.989 0.035 RESID 16 (P): ----- 0.812 1.099 0.172 -1.477 ----- RESID 17 (T): -0.108 0.033 -1.723 -0.571 1.978 0.905 RESID 18 (V): -4.244 0.267 -0.470 -0.427 0.293 -0.174 RESID 19 (D): 1.398 0.123 -0.216 -0.637 2.227 0.257 RESID 20 (Q): -2.433 -0.140 -0.313 1.100 -0.915 -0.107 RESID 21 (V): 1.474 0.420 -1.143 0.461 0.551 -0.027 RESID 22 (D): 5.702 -0.355 0.146 1.658 -2.412 0.422 RESID 23 (D): -3.363 0.107 -0.658 -1.305 -0.471 -0.533 RESID 24 (T): -10.412 0.099 0.493 -1.380 2.689 -0.379 RESID 25 (S): 0.027 0.122 -0.398 -0.532 1.399 0.084 RESID 26 (I): -3.375 -0.178 0.618 0.515 2.049 -0.623 RESID 27 (V): 3.183 -0.207 0.753 1.820 0.004 -0.176 RESID 28 (V): 6.709 -0.277 -0.431 1.573 -0.764 -0.330 RESID 29 (R): 0.280 -0.241 -1.086 0.407 1.154 0.624 RESID 30 (W): -7.728 -0.257 -0.769 2.950 -0.927 -0.525 RESID 31 (S): ----- 0.093 -1.868 0.708 1.097 ----- RESID 32 (R): -3.706 0.064 1.214 0.312 2.595 0.511 RESID 33 (P): ----- -0.144 -1.365 1.016 0.265 ----- RESID 34 (Q): 2.691 -0.168 1.606 1.103 0.883 1.729 RESID 35 (A): -0.050 0.117 -0.833 -0.110 0.372 1.061 RESID 36 (P): ----- 0.136 -0.042 -0.187 -1.312 ----- RESID 37 (I): -4.353 -0.247 0.901 1.608 1.155 0.165 RESID 38 (T): -7.085 -0.059 -0.275 -0.410 -0.085 0.772 RESID 39 (G): 0.012 ----- -2.485 -0.273 ----- -0.264 RESID 40 (Y): -4.645 -0.394 -0.303 0.504 0.365 -0.270 RESID 41 (R): 3.166 -0.019 -1.326 2.015 2.019 0.241 RESID 42 (I): 4.853 0.202 -0.219 -2.062 -0.274 0.373 RESID 43 (V): -1.706 0.534 0.086 -0.008 2.619 0.311 RESID 44 (Y): -2.503 0.315 -0.096 0.973 3.305 0.451 RESID 45 (S): -2.876 0.237 -0.433 1.776 0.070 -0.315 RESID 46 (P): ----- -0.367 -0.203 0.553 0.239 ----- RESID 47 (S): -2.695 -0.265 -0.050 0.331 0.410 -0.195 RESID 48 (V): 3.020 -0.306 0.484 1.814 1.286 0.178 RESID 49 (E): 0.711 0.126 0.212 -0.264 1.080 0.439 RESID 50 (G): -0.177 ----- 0.386 0.779 ----- -0.117 RESID 51 (S): -4.051 -0.182 ----- 0.707 0.912 -0.237 RESID 52 (S): ----- -0.802 0.004 1.335 -1.032 ----- RESID 53 (T): 2.854 -0.123 -0.618 1.192 -0.979 -0.164 RESID 54 (E): -0.829 0.039 -0.027 0.410 2.064 -0.052 RESID 55 (L): -0.578 0.101 0.356 0.137 0.605 1.007 RESID 56 (N): 0.049 -0.138 0.112 1.016 1.385 0.218 RESID 57 (L): -2.589 0.068 0.035 0.604 0.183 0.342 RESID 58 (P): ----- 0.398 -1.408 0.252 1.560 ----- RESID 59 (E): -3.060 -0.151 -1.607 -0.961 0.136 0.231 RESID 60 (T): -5.960 -0.152 1.663 0.570 1.795 -0.941 RESID 61 (A): 2.324 0.032 1.173 2.271 0.708 -0.201 RESID 62 (N): ----- 0.049 -0.902 0.002 -0.287 ----- RESID 63 (S): -3.937 -0.175 -0.023 -0.733 0.617 0.032 RESID 64 (V): -4.083 -0.038 -3.085 1.423 0.242 0.015 RESID 65 (T): -0.893 0.186 -0.661 -0.237 1.517 -0.132 RESID 66 (L): 2.750 0.186 -1.448 -0.900 -0.452 0.607 RESID 67 (S): 1.297 -0.168 -1.346 0.817 0.572 0.001 RESID 68 (D): -2.040 0.002 0.491 -0.044 0.422 0.690 RESID 69 (L): 0.018 -0.056 -0.736 -0.772 -1.823 1.330 RESID 70 (Q): 0.690 -0.121 0.328 0.746 0.438 -0.185 RESID 71 (P): ----- 1.033 0.308 -0.718 2.011 ----- RESID 72 (G): -0.789 ----- 1.340 2.060 ----- -1.111 RESID 73 (V): 1.413 -0.263 -0.741 0.987 -0.495 -0.847 RESID 74 (Q): -1.597 -0.197 -0.191 0.620 1.557 -0.469 RESID 75 (Y): -0.353 -0.176 -0.440 2.071 -0.131 -0.146 RESID 76 (N): -3.532 0.148 0.621 -0.471 0.547 0.057 RESID 77 (I): -1.092 0.270 -1.583 0.212 2.854 0.448 RESID 78 (T): -2.224 -0.396 -0.710 0.950 0.891 0.810 RESID 79 (I): -1.593 0.278 -0.913 2.357 3.441 0.540 RESID 80 (Y): -2.562 -0.033 2.990 0.536 1.173 0.190 RESID 81 (A): -4.014 1.418 0.724 0.595 2.628 -0.029 RESID 82 (V): -4.480 0.337 0.445 0.426 -0.325 -0.128 RESID 83 (E): -0.772 -0.120 -1.319 1.822 -0.102 0.202 RESID 84 (E): 2.688 -0.353 -2.263 0.160 -2.069 0.063 RESID 85 (N): 5.386 -0.155 0.444 0.849 -0.994 -0.289 RESID 86 (Q): 0.422 -0.018 0.391 0.776 -0.804 0.637 RESID 87 (E): 0.690 0.520 0.253 -0.822 1.190 -0.130 RESID 88 (S): -5.831 0.170 -0.177 -1.048 2.918 0.233 RESID 89 (T): -0.225 0.241 0.695 0.116 0.833 0.236 RESID 90 (P): ----- -0.248 1.668 0.877 -0.450 ----- RESID 91 (V): -4.302 0.340 -0.721 -0.943 1.458 -0.277 RESID 92 (V): -2.596 0.405 0.437 0.104 2.024 -0.189 RESID 93 (I): 2.774 -0.283 -0.469 -0.013 3.138 0.538 RESID 94 (Q): -3.947 0.373 0.211 0.051 1.666 -0.135 RESID 95 (Q): -1.401 -0.138 -0.774 0.223 -0.491 -0.212 RESID 96 (E): 1.973 0.929 2.359 -0.749 1.103 0.199 RESID 97 (T): -2.955 0.152 1.216 -1.391 0.326 -0.065 RESID 98 (T): -9.169 0.164 -1.889 -1.979 0.790 -1.218 RESID 99 (G): -6.363 ----- 0.818 0.184 ----- 0.491 RESID 100 (T): -4.912 -0.005 -0.540 -1.323 2.241 -0.038 RESID 101 (P): ----- 0.051 1.032 -0.184 0.594 ----- RESID 102 (R): -3.172 0.028 0.988 0.185 0.610 0.435 RESID 103 (S): ----- 0.259 ----- -0.207 1.373 ----- RESID 104 (D): 1.202 -0.144 ----- 1.015 -1.333 0.137 RESID 105 (G): -0.861 ----- -0.807 0.516 ----- -0.271 DATA CS_STAT_INFO N RMS: 3.623 ppm Count: 83 Average Difference: 1.457 +/- 3.338 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 105 Average Difference: -0.017 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 1.060 ppm Count: 94 Average Difference: 0.189 +/- 1.049 ppm DATA CS_STAT_INFO CA RMS: 1.023 ppm Count: 100 Average Difference: -0.339 +/- 0.970 ppm DATA CS_STAT_INFO CB RMS: 1.442 ppm Count: 95 Average Difference: -0.605 +/- 1.316 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 83 Average Difference: -0.085 +/- 0.495 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.623 4.623 4.565 0.058 RESID 3 (H): CA 56.936 56.936 56.036 0.900 RESID 3 (H): CB 31.271 31.271 28.500 2.771 RESID 7 (T): HA 4.470 4.470 4.638 -0.168 RESID 7 (T): CA 61.923 61.923 61.837 0.086 RESID 7 (T): CB 70.142 70.142 70.223 -0.081 RESID 8 (T): N 116.706 116.706 117.341 -0.635 RESID 8 (T): HA 4.371 4.371 4.098 0.273 RESID 8 (T): C 173.590 173.590 173.279 0.311 RESID 8 (T): CA 61.606 61.606 62.803 -1.197 RESID 8 (T): CB 70.303 70.303 69.145 1.157 RESID 8 (T): H 8.238 8.238 8.382 -0.144 RESID 9 (A): N 127.030 127.030 129.040 -2.010 RESID 9 (A): HA 4.293 4.293 4.778 -0.485 RESID 9 (A): C 175.005 175.005 174.938 0.067 RESID 9 (A): CA 50.813 50.813 50.163 0.650 RESID 9 (A): CB 18.430 18.430 20.770 -2.340 RESID 9 (A): H 8.220 8.220 8.247 -0.027 RESID 10 (P): HA 4.329 4.329 4.607 -0.278 RESID 10 (P): C 175.138 175.138 175.515 -0.377 RESID 10 (P): CA 62.797 62.797 62.457 0.340 RESID 10 (P): CB 31.837 31.837 32.613 -0.776 RESID 11 (D): N 116.244 116.244 118.833 -2.589 RESID 11 (D): HA 4.410 4.410 4.821 -0.411 RESID 11 (D): C 174.009 174.009 174.486 -0.477 RESID 11 (D): CA 53.383 53.383 53.010 0.373 RESID 11 (D): CB 39.829 39.829 44.626 -4.797 RESID 11 (D): H 9.038 9.038 8.322 0.716 RESID 12 (A): N 120.012 120.012 122.892 -2.880 RESID 12 (A): HA 4.467 4.467 4.697 -0.230 RESID 12 (A): C 175.669 175.669 175.177 0.492 RESID 12 (A): CA 50.240 50.240 49.845 0.395 RESID 12 (A): CB 17.910 17.910 19.051 -1.141 RESID 12 (A): H 7.944 7.944 8.150 -0.206 RESID 13 (P): HA 4.489 4.489 5.062 -0.573 RESID 13 (P): CA 61.325 61.325 61.569 -0.244 RESID 13 (P): CB 31.829 31.829 31.172 0.657 RESID 14 (P): HA 4.486 4.486 4.252 0.234 RESID 14 (P): C 175.966 175.966 176.586 -0.620 RESID 14 (P): CA 62.995 62.995 62.989 0.006 RESID 14 (P): CB 32.629 32.629 32.436 0.193 RESID 15 (D): N 117.405 117.405 121.690 -4.285 RESID 15 (D): HA 4.558 4.558 4.421 0.137 RESID 15 (D): C 173.011 173.011 174.831 -1.820 RESID 15 (D): CA 54.230 54.230 53.909 0.321 RESID 15 (D): CB 41.322 41.322 41.053 0.269 RESID 15 (D): H 8.470 8.470 8.469 0.001 RESID 16 (P): HA 5.352 5.352 4.831 0.521 RESID 16 (P): C 177.534 177.534 176.172 1.362 RESID 16 (P): CA 63.604 63.604 62.892 0.712 RESID 16 (P): CB 31.484 31.484 33.430 -1.946 RESID 17 (T): N 117.955 117.955 118.387 -0.432 RESID 17 (T): HA 4.563 4.563 4.600 -0.037 RESID 17 (T): C 172.578 172.578 173.943 -1.365 RESID 17 (T): CA 61.093 61.093 61.209 -0.116 RESID 17 (T): CB 72.478 72.478 71.208 1.270 RESID 17 (T): H 9.415 9.415 8.717 0.698 RESID 18 (V): N 124.494 124.494 127.601 -3.107 RESID 18 (V): HA 4.372 4.372 4.232 0.140 RESID 18 (V): C 175.392 175.392 175.920 -0.528 RESID 18 (V): CA 62.850 62.850 62.728 0.122 RESID 18 (V): CB 32.074 32.074 31.871 0.203 RESID 18 (V): H 8.645 8.645 8.743 -0.098 RESID 19 (D): N 129.904 129.904 128.058 1.846 RESID 19 (D): HA 4.723 4.723 4.632 0.091 RESID 19 (D): C 175.427 175.427 175.633 -0.206 RESID 19 (D): CA 54.903 54.903 55.530 -0.627 RESID 19 (D): CB 44.271 44.271 42.263 2.009 RESID 19 (D): H 8.805 8.805 8.705 0.100 RESID 20 (Q): N 115.835 115.835 118.458 -2.623 RESID 20 (Q): HA 4.450 4.450 4.668 -0.218 RESID 20 (Q): C 173.593 173.593 173.971 -0.378 RESID 20 (Q): CA 55.945 55.945 54.729 1.216 RESID 20 (Q): CB 31.989 31.989 32.893 -0.904 RESID 20 (Q): H 7.431 7.431 7.834 -0.403 RESID 21 (V): N 122.956 122.956 117.992 4.964 RESID 21 (V): HA 4.719 4.719 4.627 0.092 RESID 21 (V): C 173.753 173.753 174.189 -0.436 RESID 21 (V): CA 61.319 61.319 59.923 1.396 RESID 21 (V): CB 35.003 35.003 34.091 0.912 RESID 21 (V): H 8.317 8.317 8.411 -0.094 RESID 22 (D): N 129.722 129.722 123.375 6.347 RESID 22 (D): HA 4.754 4.754 5.195 -0.441 RESID 22 (D): C 176.114 176.114 176.563 -0.449 RESID 22 (D): CA 53.639 53.639 52.812 0.827 RESID 22 (D): CB 41.377 41.377 44.006 -2.629 RESID 22 (D): H 8.778 8.778 8.679 0.099 RESID 23 (D): N 115.970 115.970 120.325 -4.355 RESID 23 (D): HA 4.634 4.634 4.504 0.130 RESID 23 (D): C 175.820 175.820 176.106 -0.286 RESID 23 (D): CA 56.327 56.327 57.576 -1.249 RESID 23 (D): CB 40.906 40.906 41.139 -0.234 RESID 23 (D): H 8.049 8.049 8.467 -0.418 RESID 24 (T): N 97.756 97.756 106.915 -9.159 RESID 24 (T): HA 4.566 4.566 4.518 0.048 RESID 24 (T): C 174.274 174.274 172.912 1.362 RESID 24 (T): CA 59.595 59.595 60.639 -1.044 RESID 24 (T): CB 71.670 71.670 68.143 3.527 RESID 24 (T): H 7.392 7.392 7.952 -0.560 RESID 25 (S): N 116.249 116.249 114.293 1.956 RESID 25 (S): HA 5.440 5.440 5.406 0.034 RESID 25 (S): C 171.891 171.891 172.319 -0.428 RESID 25 (S): CA 57.670 57.670 57.737 -0.067 RESID 25 (S): CB 67.439 67.439 66.069 1.370 RESID 25 (S): H 7.693 7.693 7.159 0.534 RESID 26 (I): N 118.594 118.594 122.070 -3.476 RESID 26 (I): HA 4.414 4.414 4.719 -0.305 RESID 26 (I): C 174.020 174.020 173.572 0.448 RESID 26 (I): CA 61.134 61.134 60.599 0.535 RESID 26 (I): CB 45.088 45.088 43.071 2.017 RESID 26 (I): H 8.141 8.141 8.588 -0.447 RESID 27 (V): N 126.778 126.778 125.644 1.134 RESID 27 (V): HA 4.973 4.973 5.181 -0.208 RESID 27 (V): C 175.692 175.692 174.896 0.796 RESID 27 (V): CA 61.449 61.449 59.539 1.910 RESID 27 (V): CB 33.813 33.813 32.896 0.917 RESID 27 (V): H 8.642 8.642 8.757 -0.115 RESID 28 (V): N 127.624 127.624 124.309 3.315 RESID 28 (V): HA 4.860 4.860 4.888 -0.029 RESID 28 (V): C 173.467 173.467 173.958 -0.491 RESID 28 (V): CA 60.454 60.454 59.459 0.995 RESID 28 (V): CB 34.952 34.952 35.751 -0.799 RESID 28 (V): H 8.656 8.656 8.892 -0.236 RESID 29 (R): N 123.905 123.905 124.901 -0.996 RESID 29 (R): HA 4.717 4.717 4.913 -0.196 RESID 29 (R): C 174.147 174.147 175.107 -0.960 RESID 29 (R): CA 54.866 54.866 54.579 0.287 RESID 29 (R): CB 34.191 34.191 32.867 1.324 RESID 29 (R): H 9.075 9.075 8.435 0.640 RESID 30 (W): N 116.284 116.284 123.920 -7.636 RESID 30 (W): HA 4.846 4.846 5.076 -0.230 RESID 30 (W): C 174.778 174.778 175.092 -0.314 RESID 30 (W): CA 57.535 57.535 54.682 2.853 RESID 30 (W): CB 30.298 30.298 31.435 -1.137 RESID 30 (W): H 7.512 7.512 8.205 -0.693 RESID 31 (S): HA 4.747 4.747 4.705 0.042 RESID 31 (S): C 172.773 172.773 174.517 -1.744 RESID 31 (S): CA 57.875 57.875 56.431 1.444 RESID 31 (S): CB 64.093 64.093 62.928 1.165 RESID 32 (R): N 122.062 122.062 127.087 -5.025 RESID 32 (R): HA 4.879 4.879 4.606 0.273 RESID 32 (R): C 175.788 175.788 174.698 1.090 RESID 32 (R): CA 55.285 55.285 55.608 -0.323 RESID 32 (R): CB 31.420 31.420 28.564 2.857 RESID 32 (R): H 8.337 8.337 7.741 0.596 RESID 33 (P): HA 4.476 4.476 4.651 -0.175 RESID 33 (P): C 175.739 175.739 177.179 -1.440 RESID 33 (P): CA 62.966 62.966 62.325 0.641 RESID 33 (P): CB 32.975 32.975 32.420 0.555 RESID 34 (Q): N 122.510 122.510 120.450 2.060 RESID 34 (Q): HA 4.154 4.154 4.166 -0.012 RESID 34 (Q): C 177.396 177.396 175.900 1.496 RESID 34 (Q): CA 57.503 57.503 57.174 0.329 RESID 34 (Q): CB 29.646 29.646 28.782 0.864 RESID 34 (Q): H 10.310 10.310 8.586 1.724 RESID 35 (A): N 123.797 123.797 123.594 0.203 RESID 35 (A): HA 4.478 4.478 4.385 0.093 RESID 35 (A): C 174.959 174.959 175.364 -0.405 RESID 35 (A): CA 50.867 50.867 50.751 0.116 RESID 35 (A): CB 19.170 19.170 18.740 0.430 RESID 35 (A): H 8.725 8.725 7.833 0.892 RESID 36 (P): HA 4.583 4.583 4.490 0.093 RESID 36 (P): C 175.555 175.555 175.827 -0.272 RESID 36 (P): CA 63.002 63.002 63.084 -0.082 RESID 36 (P): CB 29.975 29.975 31.381 -1.406 RESID 37 (I): N 114.656 114.656 119.137 -4.481 RESID 37 (I): HA 4.400 4.400 4.621 -0.221 RESID 37 (I): C 176.204 176.204 175.625 0.579 RESID 37 (I): CA 61.111 61.111 59.093 2.018 RESID 37 (I): CB 41.642 41.642 40.657 0.985 RESID 37 (I): H 7.946 7.946 7.980 -0.034 RESID 38 (T): N 109.332 109.332 113.050 -3.718 RESID 38 (T): HA 4.576 4.576 4.682 -0.106 RESID 38 (T): C 175.325 175.325 175.472 -0.147 RESID 38 (T): CA 61.858 61.858 62.108 -0.251 RESID 38 (T): CB 69.971 69.971 70.823 -0.852 RESID 38 (T): H 9.767 9.767 9.052 0.715 RESID 39 (G): N 109.326 109.326 109.794 -0.468 RESID 39 (G): C 169.390 169.390 171.597 -2.207 RESID 39 (G): CA 45.640 45.640 46.077 -0.437 RESID 39 (G): H 7.641 7.641 8.031 -0.390 RESID 40 (Y): N 113.638 113.638 118.346 -4.708 RESID 40 (Y): HA 5.352 5.352 5.652 -0.300 RESID 40 (Y): C 174.719 174.719 175.005 -0.286 RESID 40 (Y): CA 56.989 56.989 56.481 0.507 RESID 40 (Y): CB 43.319 43.319 43.058 0.261 RESID 40 (Y): H 8.470 8.470 8.767 -0.297 RESID 41 (R): N 125.140 125.140 121.788 3.352 RESID 41 (R): HA 5.282 5.282 5.565 -0.283 RESID 41 (R): C 173.714 173.714 175.193 -1.479 RESID 41 (R): CA 55.769 55.769 54.448 1.321 RESID 41 (R): CB 34.701 34.701 33.725 0.976 RESID 41 (R): H 9.148 9.148 9.057 0.091 RESID 42 (I): N 126.999 126.999 122.598 4.401 RESID 42 (I): HA 5.342 5.342 5.130 0.212 RESID 42 (I): C 174.706 174.706 174.748 -0.042 RESID 42 (I): CA 58.783 58.783 60.697 -1.914 RESID 42 (I): CB 40.394 40.394 40.934 -0.540 RESID 42 (I): H 9.237 9.237 8.871 0.366 RESID 43 (V): N 126.775 126.775 128.892 -2.117 RESID 43 (V): HA 5.348 5.348 4.925 0.423 RESID 43 (V): C 175.795 175.795 175.431 0.364 RESID 43 (V): CA 60.604 60.604 61.091 -0.487 RESID 43 (V): CB 35.179 35.179 33.089 2.090 RESID 43 (V): H 9.369 9.369 9.023 0.346 RESID 44 (Y): N 122.788 122.788 126.411 -3.623 RESID 44 (Y): HA 6.244 6.244 6.012 0.232 RESID 44 (Y): C 174.353 174.353 175.039 -0.686 RESID 44 (Y): CA 55.410 55.410 54.554 0.856 RESID 44 (Y): CB 43.350 43.350 40.492 2.858 RESID 44 (Y): H 9.253 9.253 8.853 0.400 RESID 45 (S): N 114.339 114.339 116.354 -2.015 RESID 45 (S): HA 5.208 5.208 4.963 0.245 RESID 45 (S): C 171.693 171.693 172.131 -0.438 RESID 45 (S): CA 55.870 55.870 55.079 0.791 RESID 45 (S): CB 65.646 65.646 65.219 0.427 RESID 45 (S): H 8.797 8.797 9.092 -0.295 RESID 46 (P): HA 4.386 4.386 4.754 -0.368 RESID 46 (P): C 177.666 177.666 176.694 0.972 RESID 46 (P): CA 62.692 62.692 61.700 0.992 RESID 46 (P): CB 32.017 32.017 32.002 0.015 RESID 47 (S): N 118.732 118.732 117.900 0.832 RESID 47 (S): HA 4.069 4.069 4.259 -0.190 RESID 47 (S): C 175.055 175.055 175.605 -0.550 RESID 47 (S): CA 60.992 60.992 60.511 0.481 RESID 47 (S): CB 63.541 63.541 63.566 -0.026 RESID 47 (S): H 8.648 8.648 8.244 0.404 RESID 48 (V): N 117.213 117.213 114.363 2.850 RESID 48 (V): HA 4.082 4.082 4.193 -0.111 RESID 48 (V): C 175.456 175.456 175.781 -0.325 RESID 48 (V): CA 62.987 62.987 62.722 0.265 RESID 48 (V): CB 32.869 32.869 32.538 0.331 RESID 48 (V): H 7.640 7.640 7.722 -0.082 RESID 49 (E): N 119.528 119.528 122.719 -3.191 RESID 49 (E): HA 4.148 4.148 4.342 -0.194 RESID 49 (E): C 176.081 176.081 176.753 -0.672 RESID 49 (E): CA 57.174 57.174 56.216 0.958 RESID 49 (E): CB 30.168 30.168 29.936 0.231 RESID 49 (E): H 8.150 8.150 7.662 0.488 RESID 50 (G): N 108.013 108.013 107.160 0.853 RESID 50 (G): C 173.617 173.617 174.599 -0.982 RESID 50 (G): CA 45.410 45.410 45.014 0.396 RESID 50 (G): H 8.144 8.144 8.572 -0.428 RESID 51 (S): N 115.893 115.893 119.239 -3.346 RESID 51 (S): HA 4.604 4.604 4.664 -0.060 RESID 51 (S): CA 58.145 58.145 58.687 -0.541 RESID 51 (S): CB 64.429 64.429 63.098 1.331 RESID 51 (S): H 8.248 8.248 8.243 0.005 RESID 52 (S): HA 4.795 4.795 5.613 -0.818 RESID 52 (S): C 173.840 173.840 174.093 -0.253 RESID 52 (S): CA 58.319 58.319 56.690 1.629 RESID 52 (S): CB 65.231 65.231 66.297 -1.066 RESID 53 (T): N 121.052 121.052 117.219 3.833 RESID 53 (T): HA 4.294 4.294 4.446 -0.152 RESID 53 (T): C 171.241 171.241 171.887 -0.646 RESID 53 (T): CA 62.799 62.799 61.431 1.368 RESID 53 (T): CB 70.995 70.995 72.323 -1.328 RESID 53 (T): H 8.344 8.344 8.436 -0.092 RESID 54 (E): N 125.190 125.190 125.921 -0.731 RESID 54 (E): HA 5.614 5.614 5.573 0.041 RESID 54 (E): C 175.175 175.175 175.297 -0.122 RESID 54 (E): CA 54.512 54.512 54.223 0.289 RESID 54 (E): CB 33.671 33.671 31.496 2.175 RESID 54 (E): H 8.458 8.458 8.522 -0.064 RESID 55 (L): N 125.745 125.745 126.295 -0.550 RESID 55 (L): HA 4.855 4.855 4.757 0.098 RESID 55 (L): C 175.121 175.121 174.819 0.302 RESID 55 (L): CA 54.006 54.006 53.877 0.129 RESID 55 (L): CB 45.736 45.736 45.139 0.597 RESID 55 (L): H 9.755 9.755 8.700 1.055 RESID 56 (N): N 120.517 120.517 120.150 0.367 RESID 56 (N): HA 5.564 5.564 5.823 -0.259 RESID 56 (N): C 174.180 174.180 174.059 0.121 RESID 56 (N): CA 53.275 53.275 52.308 0.967 RESID 56 (N): CB 41.451 41.451 40.234 1.217 RESID 56 (N): H 8.727 8.727 8.500 0.227 RESID 57 (L): N 123.534 123.534 125.892 -2.358 RESID 57 (L): HA 5.135 5.135 5.072 0.063 RESID 57 (L): C 174.960 174.960 174.909 0.051 RESID 57 (L): CA 52.125 52.125 51.524 0.601 RESID 57 (L): CB 44.808 44.808 44.787 0.021 RESID 57 (L): H 9.075 9.075 8.810 0.265 RESID 58 (P): HA 5.055 5.055 4.571 0.484 RESID 58 (P): C 176.897 176.897 178.289 -1.392 RESID 58 (P): CA 62.590 62.590 62.541 0.049 RESID 58 (P): CB 33.867 33.867 32.178 1.689 RESID 59 (E): N 117.522 117.522 120.240 -2.718 RESID 59 (E): HA 3.981 3.981 4.106 -0.125 RESID 59 (E): C 175.246 175.246 176.723 -1.477 RESID 59 (E): CA 58.905 58.905 59.894 -0.989 RESID 59 (E): CB 28.924 28.924 28.929 -0.005 RESID 59 (E): H 8.905 8.905 8.841 0.064 RESID 60 (T): N 106.153 106.153 111.543 -5.390 RESID 60 (T): HA 4.155 4.155 4.360 -0.205 RESID 60 (T): C 175.087 175.087 173.808 1.279 RESID 60 (T): CA 61.646 61.646 60.637 1.009 RESID 60 (T): CB 69.638 69.638 67.991 1.647 RESID 60 (T): H 7.056 7.056 7.891 -0.835 RESID 61 (A): N 125.590 125.590 123.710 1.880 RESID 61 (A): HA 4.350 4.350 4.222 0.128 RESID 61 (A): C 176.988 176.988 176.143 0.845 RESID 61 (A): CA 53.470 53.470 51.686 1.784 RESID 61 (A): CB 21.224 21.224 19.970 1.254 RESID 61 (A): H 7.808 7.808 7.969 -0.161 RESID 62 (N): HA 3.663 3.663 3.581 0.082 RESID 62 (N): C 171.666 171.666 172.578 -0.912 RESID 62 (N): CA 52.178 52.178 52.177 0.001 RESID 62 (N): CB 39.676 39.676 39.943 -0.267 RESID 63 (S): N 109.802 109.802 113.646 -3.844 RESID 63 (S): HA 4.341 4.341 4.436 -0.095 RESID 63 (S): C 172.378 172.378 172.355 0.023 RESID 63 (S): CA 56.541 56.541 57.248 -0.708 RESID 63 (S): CB 65.498 65.498 64.862 0.635 RESID 63 (S): H 6.764 6.764 6.685 0.079 RESID 64 (V): N 117.873 117.873 121.628 -3.755 RESID 64 (V): HA 4.440 4.440 4.535 -0.095 RESID 64 (V): C 171.395 171.395 174.330 -2.935 RESID 64 (V): CA 60.744 60.744 59.414 1.330 RESID 64 (V): CB 35.091 35.091 34.773 0.318 RESID 64 (V): H 8.793 8.793 8.760 0.033 RESID 65 (T): N 123.328 123.328 124.638 -1.310 RESID 65 (T): HA 4.703 4.703 4.545 0.158 RESID 65 (T): C 173.608 173.608 174.138 -0.530 RESID 65 (T): CA 62.094 62.094 62.032 0.062 RESID 65 (T): CB 69.754 69.754 68.731 1.023 RESID 65 (T): H 8.377 8.377 8.509 -0.132 RESID 66 (L): N 130.029 130.029 128.823 1.206 RESID 66 (L): HA 4.351 4.351 4.199 0.152 RESID 66 (L): C 174.738 174.738 176.138 -1.400 RESID 66 (L): CA 53.558 53.558 54.633 -1.075 RESID 66 (L): CB 41.206 41.206 41.924 -0.718 RESID 66 (L): H 9.232 9.232 8.526 0.706 RESID 67 (S): N 117.107 117.107 115.007 2.100 RESID 67 (S): HA 4.936 4.936 5.202 -0.266 RESID 67 (S): C 172.509 172.509 173.727 -1.218 RESID 67 (S): CA 57.340 57.340 56.551 0.789 RESID 67 (S): CB 66.115 66.115 66.019 0.096 RESID 67 (S): H 8.174 8.174 8.416 -0.242 RESID 68 (D): N 116.924 116.924 119.254 -2.330 RESID 68 (D): HA 4.354 4.354 4.295 0.059 RESID 68 (D): C 175.654 175.654 174.619 1.035 RESID 68 (D): CA 55.602 55.602 55.805 -0.203 RESID 68 (D): CB 39.714 39.714 39.862 -0.148 RESID 68 (D): H 9.003 9.003 8.303 0.700 RESID 69 (L): N 116.713 116.713 115.752 0.961 RESID 69 (L): HA 4.336 4.336 4.299 0.037 RESID 69 (L): C 175.793 175.793 176.807 -1.014 RESID 69 (L): CA 53.547 53.547 54.660 -1.113 RESID 69 (L): CB 41.034 41.034 42.757 -1.723 RESID 69 (L): H 8.605 8.605 7.342 1.263 RESID 70 (Q): N 118.301 118.301 119.024 -0.723 RESID 70 (Q): HA 4.766 4.766 4.839 -0.073 RESID 70 (Q): C 174.178 174.178 173.790 0.388 RESID 70 (Q): CA 52.948 52.948 52.308 0.640 RESID 70 (Q): CB 30.626 30.626 31.347 -0.721 RESID 70 (Q): H 8.288 8.288 8.491 -0.203 RESID 71 (P): HA 5.252 5.252 4.197 1.055 RESID 71 (P): C 177.837 177.837 177.375 0.462 RESID 71 (P): CA 63.098 63.098 63.573 -0.475 RESID 71 (P): CB 33.393 33.393 31.674 1.719 RESID 72 (G): N 111.077 111.077 111.713 -0.636 RESID 72 (G): C 174.621 174.621 173.333 1.288 RESID 72 (G): CA 47.226 47.226 45.317 1.909 RESID 72 (G): H 7.348 7.348 8.396 -1.048 RESID 73 (V): N 120.434 120.434 118.388 2.046 RESID 73 (V): HA 4.112 4.112 4.425 -0.313 RESID 73 (V): C 173.963 173.963 174.486 -0.523 RESID 73 (V): CA 61.694 61.694 60.532 1.162 RESID 73 (V): CB 35.423 35.423 36.054 -0.631 RESID 73 (V): H 7.670 7.670 8.191 -0.521 RESID 74 (Q): N 123.606 123.606 123.926 -0.320 RESID 74 (Q): HA 4.207 4.207 4.466 -0.259 RESID 74 (Q): C 174.283 174.283 174.599 -0.316 RESID 74 (Q): CA 56.505 56.505 55.622 0.883 RESID 74 (Q): CB 30.475 30.475 28.769 1.706 RESID 74 (Q): H 8.263 8.263 8.717 -0.454 RESID 75 (Y): N 127.153 127.153 128.459 -1.306 RESID 75 (Y): HA 4.740 4.740 4.871 -0.131 RESID 75 (Y): C 174.412 174.412 174.866 -0.454 RESID 75 (Y): CA 59.183 59.183 57.566 1.617 RESID 75 (Y): CB 40.881 40.881 40.605 0.276 RESID 75 (Y): H 8.916 8.916 9.137 -0.221 RESID 76 (N): N 120.363 120.363 123.767 -3.404 RESID 76 (N): HA 5.193 5.193 5.088 0.105 RESID 76 (N): C 174.903 174.903 174.406 0.497 RESID 76 (N): CA 52.839 52.839 52.504 0.335 RESID 76 (N): CB 40.339 40.339 38.924 1.415 RESID 76 (N): H 9.014 9.014 8.874 0.140 RESID 77 (I): N 127.376 127.376 127.707 -0.331 RESID 77 (I): HA 4.648 4.648 4.427 0.221 RESID 77 (I): C 173.510 173.510 175.088 -1.578 RESID 77 (I): CA 61.356 61.356 61.225 0.131 RESID 77 (I): CB 40.911 40.911 38.053 2.858 RESID 77 (I): H 9.466 9.466 9.134 0.332 RESID 78 (T): N 124.282 124.282 126.676 -2.394 RESID 78 (T): HA 5.117 5.117 5.440 -0.323 RESID 78 (T): C 173.140 173.140 173.661 -0.521 RESID 78 (T): CA 61.961 61.961 60.809 1.152 RESID 78 (T): CB 70.244 70.244 69.863 0.381 RESID 78 (T): H 9.535 9.535 8.800 0.735 RESID 79 (I): N 125.033 125.033 126.169 -1.136 RESID 79 (I): HA 4.591 4.591 4.128 0.463 RESID 79 (I): C 173.827 173.827 174.717 -0.890 RESID 79 (I): CA 60.748 60.748 58.249 2.498 RESID 79 (I): CB 41.270 41.270 37.574 3.696 RESID 79 (I): H 8.974 8.974 8.393 0.581 RESID 80 (Y): N 122.647 122.647 126.033 -3.386 RESID 80 (Y): HA 4.519 4.519 4.551 -0.032 RESID 80 (Y): C 177.072 177.072 173.952 3.120 RESID 80 (Y): CA 56.401 56.401 55.772 0.629 RESID 80 (Y): CB 40.900 40.900 39.387 1.513 RESID 80 (Y): H 9.137 9.137 8.989 0.148 RESID 81 (A): N 124.412 124.412 127.426 -3.014 RESID 81 (A): HA 4.753 4.753 3.688 1.065 RESID 81 (A): C 175.811 175.811 175.006 0.805 RESID 81 (A): CA 51.657 51.657 50.877 0.780 RESID 81 (A): CB 21.316 21.316 19.514 1.802 RESID 81 (A): H 8.764 8.764 8.750 0.014 RESID 82 (V): N 120.278 120.278 123.964 -3.686 RESID 82 (V): HA 4.613 4.613 4.424 0.189 RESID 82 (V): C 174.662 174.662 173.960 0.702 RESID 82 (V): CA 61.179 61.179 60.222 0.957 RESID 82 (V): CB 34.671 34.671 35.814 -1.143 RESID 82 (V): H 8.276 8.276 8.664 -0.388 RESID 83 (E): N 127.125 127.125 127.028 0.097 RESID 83 (E): HA 4.537 4.537 4.814 -0.277 RESID 83 (E): C 175.133 175.133 177.858 -2.725 RESID 83 (E): CA 56.000 56.000 54.495 1.505 RESID 83 (E): CB 31.716 31.716 31.090 0.626 RESID 83 (E): H 8.849 8.849 8.556 0.293 RESID 84 (E): N 125.009 125.009 121.696 3.313 RESID 84 (E): HA 3.682 3.682 3.949 -0.267 RESID 84 (E): C 174.988 174.988 176.969 -1.981 RESID 84 (E): CA 59.362 59.362 60.178 -0.816 RESID 84 (E): CB 27.722 27.722 29.452 -1.730 RESID 84 (E): H 8.952 8.952 9.024 -0.072 RESID 85 (N): N 119.010 119.010 114.345 4.665 RESID 85 (N): HA 4.706 4.706 4.819 -0.113 RESID 85 (N): C 174.499 174.499 173.836 0.663 RESID 85 (N): CA 53.953 53.953 53.168 0.785 RESID 85 (N): CB 39.030 39.030 39.152 -0.122 RESID 85 (N): H 8.412 8.412 8.258 0.154 RESID 86 (Q): N 119.080 119.080 118.302 0.778 RESID 86 (Q): HA 4.604 4.604 4.633 -0.029 RESID 86 (Q): C 174.270 174.270 173.789 0.481 RESID 86 (Q): CA 55.292 55.292 54.487 0.805 RESID 86 (Q): CB 32.011 32.011 33.096 -1.085 RESID 86 (Q): H 8.086 8.086 7.511 0.575 RESID 87 (E): N 120.589 120.589 119.353 1.236 RESID 87 (E): HA 5.214 5.214 4.680 0.534 RESID 87 (E): C 176.092 176.092 175.512 0.580 RESID 87 (E): CA 54.722 54.722 55.426 -0.704 RESID 87 (E): CB 33.715 33.715 32.269 1.446 RESID 87 (E): H 8.498 8.498 8.618 -0.120 RESID 88 (S): N 116.013 116.013 120.629 -4.616 RESID 88 (S): HA 4.547 4.547 4.462 0.085 RESID 88 (S): C 175.202 175.202 174.885 0.317 RESID 88 (S): CA 58.211 58.211 59.235 -1.024 RESID 88 (S): CB 66.959 66.959 64.064 2.895 RESID 88 (S): H 8.954 8.954 8.861 0.093 RESID 89 (T): N 114.798 114.798 113.852 0.946 RESID 89 (T): HA 4.520 4.520 4.334 0.186 RESID 89 (T): C 173.754 173.754 173.298 0.456 RESID 89 (T): CA 61.673 61.673 61.346 0.327 RESID 89 (T): CB 69.286 69.286 68.764 0.522 RESID 89 (T): H 8.559 8.559 8.216 0.343 RESID 90 (P): HA 4.155 4.155 4.535 -0.380 RESID 90 (P): C 177.970 177.970 176.235 1.735 RESID 90 (P): CA 62.725 62.725 61.562 1.163 RESID 90 (P): CB 32.403 32.403 32.968 -0.565 RESID 91 (V): N 120.679 120.679 123.512 -2.833 RESID 91 (V): HA 4.277 4.277 4.026 0.251 RESID 91 (V): C 173.958 173.958 174.829 -0.871 RESID 91 (V): CA 61.598 61.598 61.699 -0.101 RESID 91 (V): CB 33.947 33.947 32.251 1.696 RESID 91 (V): H 8.189 8.189 8.477 -0.288 RESID 92 (V): N 125.593 125.593 127.900 -2.307 RESID 92 (V): HA 5.007 5.007 4.707 0.300 RESID 92 (V): C 176.045 176.045 175.428 0.617 RESID 92 (V): CA 61.361 61.361 61.129 0.232 RESID 92 (V): CB 34.134 34.134 32.363 1.771 RESID 92 (V): H 8.300 8.300 8.416 -0.116 RESID 93 (I): N 127.733 127.733 124.503 3.230 RESID 93 (I): HA 4.416 4.416 4.700 -0.284 RESID 93 (I): C 174.071 174.071 174.394 -0.323 RESID 93 (I): CA 59.838 59.838 59.704 0.134 RESID 93 (I): CB 42.232 42.232 39.707 2.525 RESID 93 (I): H 9.471 9.471 9.018 0.453 RESID 94 (Q): N 123.610 123.610 126.939 -3.329 RESID 94 (Q): HA 5.541 5.541 5.198 0.343 RESID 94 (Q): C 175.328 175.328 175.299 0.029 RESID 94 (Q): CA 54.582 54.582 54.554 0.028 RESID 94 (Q): CB 32.029 32.029 30.160 1.869 RESID 94 (Q): H 8.522 8.522 8.648 -0.126 RESID 95 (Q): N 123.044 123.044 124.031 -0.987 RESID 95 (Q): HA 4.510 4.510 4.690 -0.180 RESID 95 (Q): C 173.530 173.530 174.540 -1.010 RESID 95 (Q): CA 54.922 54.922 54.466 0.456 RESID 95 (Q): CB 32.523 32.523 32.937 -0.414 RESID 95 (Q): H 8.893 8.893 9.072 -0.179 RESID 96 (E): N 128.881 128.881 125.487 3.394 RESID 96 (E): HA 5.743 5.743 4.992 0.751 RESID 96 (E): C 178.926 178.926 176.708 2.218 RESID 96 (E): CA 54.819 54.819 55.774 -0.955 RESID 96 (E): CB 31.525 31.525 30.751 0.774 RESID 96 (E): H 8.913 8.913 8.668 0.245 RESID 97 (T): N 116.022 116.022 119.168 -3.146 RESID 97 (T): HA 4.344 4.344 4.370 -0.026 RESID 97 (T): C 176.660 176.660 175.622 1.038 RESID 97 (T): CA 61.453 61.453 63.020 -1.567 RESID 97 (T): CB 69.742 69.742 69.138 0.604 RESID 97 (T): H 8.740 8.740 9.014 -0.274 RESID 98 (T): N 110.068 110.068 121.190 -11.122 RESID 98 (T): HA 4.270 4.270 4.056 0.214 RESID 98 (T): C 173.859 173.859 175.265 -1.406 RESID 98 (T): CA 62.659 62.659 64.261 -1.602 RESID 98 (T): CB 69.654 69.654 68.988 0.666 RESID 98 (T): H 7.287 7.287 8.750 -1.463 RESID 99 (G): N 103.540 103.540 109.753 -6.213 RESID 99 (G): C 174.225 174.225 173.691 0.534 RESID 99 (G): CA 44.955 44.955 44.638 0.317 RESID 99 (G): H 8.033 8.033 7.424 0.609 RESID 100 (T): N 114.887 114.887 119.210 -4.323 RESID 100 (T): HA 4.623 4.623 4.392 0.231 RESID 100 (T): C 172.336 172.336 172.916 -0.580 RESID 100 (T): CA 59.775 59.775 62.741 -2.966 RESID 100 (T): CB 70.644 70.644 68.662 1.982 RESID 100 (T): H 8.055 8.055 8.079 -0.024 RESID 101 (P): HA 4.499 4.499 4.154 0.345 RESID 101 (P): C 177.344 177.344 176.134 1.210 RESID 101 (P): CA 63.108 63.108 63.627 -0.519 RESID 101 (P): CB 32.286 32.286 31.435 0.851 RESID 102 (R): N 122.476 122.476 126.394 -3.918 RESID 102 (R): HA 4.314 4.314 4.432 -0.118 RESID 102 (R): C 176.790 176.790 175.841 0.949 RESID 102 (R): CA 56.404 56.404 55.721 0.683 RESID 102 (R): CB 31.265 31.265 30.322 0.943 RESID 102 (R): H 8.771 8.771 8.046 0.725 RESID 103 (S): HA 4.523 4.523 4.356 0.167 RESID 103 (S): CA 58.311 58.311 59.345 -1.034 RESID 103 (S): CB 64.168 64.168 63.529 0.639 RESID 104 (D): N 122.461 122.461 122.283 0.178 RESID 104 (D): HA 4.648 4.648 4.424 0.224 RESID 104 (D): CA 54.566 54.566 55.248 -0.682 RESID 104 (D): CB 41.383 41.383 40.150 1.233 RESID 104 (D): H 8.418 8.418 8.811 -0.393 RESID 105 (G): N 109.250 109.250 105.430 3.820 RESID 105 (G): C 173.987 173.987 174.727 -0.740 RESID 105 (G): CA 45.773 45.773 45.297 0.476 RESID 105 (G): H 8.390 8.390 8.367 0.023 N HA C CA CB H RESID 7 (T): ----- -0.168 ----- 0.086 -0.081 ----- RESID 8 (T): -0.635 0.273 0.311 -1.197 1.157 -0.144 RESID 9 (A): -2.010 -0.485 0.067 0.650 -2.340 -0.027 RESID 10 (P): ----- -0.278 -0.377 0.340 -0.776 ----- RESID 11 (D): -2.589 -0.411 -0.477 0.373 -4.797 0.716 RESID 12 (A): -2.880 -0.230 0.492 0.395 -1.141 -0.206 RESID 13 (P): ----- -0.573 ----- -0.244 0.657 ----- RESID 14 (P): ----- 0.234 -0.620 0.006 0.193 ----- RESID 15 (D): -4.285 0.137 -1.820 0.321 0.269 0.001 RESID 16 (P): ----- 0.521 1.362 0.712 -1.946 ----- RESID 17 (T): -0.432 -0.037 -1.365 -0.116 1.270 0.698 RESID 18 (V): -3.107 0.140 -0.528 0.122 0.203 -0.098 RESID 19 (D): 1.846 0.091 -0.206 -0.627 2.009 0.100 RESID 20 (Q): -2.623 -0.218 -0.378 1.216 -0.904 -0.403 RESID 21 (V): 4.964 0.092 -0.436 1.396 0.912 -0.094 RESID 22 (D): 6.347 -0.441 -0.449 0.827 -2.629 0.099 RESID 23 (D): -4.355 0.130 -0.286 -1.249 -0.234 -0.418 RESID 24 (T): -9.159 0.048 1.362 -1.044 3.527 -0.560 RESID 25 (S): 1.956 0.034 -0.428 -0.067 1.370 0.534 RESID 26 (I): -3.476 -0.305 0.448 0.535 2.017 -0.447 RESID 27 (V): 1.134 -0.208 0.796 1.910 0.917 -0.115 RESID 28 (V): 3.315 -0.029 -0.491 0.995 -0.799 -0.236 RESID 29 (R): -0.996 -0.196 -0.960 0.287 1.324 0.640 RESID 30 (W): -7.636 -0.230 -0.314 2.853 -1.137 -0.693 RESID 31 (S): ----- 0.042 -1.744 1.444 1.165 ----- RESID 32 (R): -5.025 0.273 1.090 -0.323 2.857 0.596 RESID 33 (P): ----- -0.175 -1.440 0.641 0.555 ----- RESID 34 (Q): 2.060 -0.012 1.496 0.329 0.864 1.724 RESID 35 (A): 0.203 0.093 -0.405 0.116 0.430 0.892 RESID 36 (P): ----- 0.093 -0.272 -0.082 -1.406 ----- RESID 37 (I): -4.481 -0.221 0.579 2.018 0.985 -0.034 RESID 38 (T): -3.718 -0.106 -0.147 -0.251 -0.852 0.715 RESID 39 (G): -0.468 ----- -2.207 -0.437 ----- -0.390 RESID 40 (Y): -4.708 -0.300 -0.286 0.507 0.261 -0.297 RESID 41 (R): 3.352 -0.283 -1.479 1.321 0.976 0.091 RESID 42 (I): 4.401 0.212 -0.042 -1.914 -0.540 0.366 RESID 43 (V): -2.117 0.423 0.364 -0.487 2.090 0.346 RESID 44 (Y): -3.623 0.232 -0.686 0.856 2.858 0.400 RESID 45 (S): -2.015 0.245 -0.438 0.791 0.427 -0.295 RESID 46 (P): ----- -0.368 0.972 0.992 0.015 ----- RESID 47 (S): 0.832 -0.190 -0.550 0.481 -0.026 0.404 RESID 48 (V): 2.850 -0.111 -0.325 0.265 0.331 -0.082 RESID 49 (E): -3.191 -0.194 -0.672 0.958 0.231 0.488 RESID 50 (G): 0.853 ----- -0.982 0.396 ----- -0.428 RESID 51 (S): -3.346 -0.060 ----- -0.541 1.331 0.005 RESID 52 (S): ----- -0.818 -0.253 1.629 -1.066 ----- RESID 53 (T): 3.833 -0.152 -0.646 1.368 -1.328 -0.092 RESID 54 (E): -0.731 0.041 -0.122 0.289 2.175 -0.064 RESID 55 (L): -0.550 0.098 0.302 0.129 0.597 1.055 RESID 56 (N): 0.367 -0.259 0.121 0.967 1.217 0.227 RESID 57 (L): -2.358 0.063 0.051 0.601 0.021 0.265 RESID 58 (P): ----- 0.484 -1.392 0.049 1.689 ----- RESID 59 (E): -2.718 -0.125 -1.477 -0.989 -0.005 0.064 RESID 60 (T): -5.390 -0.205 1.279 1.009 1.647 -0.835 RESID 61 (A): 1.880 0.128 0.845 1.784 1.254 -0.161 RESID 62 (N): ----- 0.082 -0.912 0.001 -0.267 ----- RESID 63 (S): -3.844 -0.095 0.023 -0.708 0.635 0.079 RESID 64 (V): -3.755 -0.095 -2.935 1.330 0.318 0.033 RESID 65 (T): -1.310 0.158 -0.530 0.062 1.023 -0.132 RESID 66 (L): 1.206 0.152 -1.400 -1.075 -0.718 0.706 RESID 67 (S): 2.100 -0.266 -1.218 0.789 0.096 -0.242 RESID 68 (D): -2.330 0.059 1.035 -0.203 -0.148 0.700 RESID 69 (L): 0.961 0.037 -1.014 -1.113 -1.723 1.263 RESID 70 (Q): -0.723 -0.073 0.388 0.640 -0.721 -0.203 RESID 71 (P): ----- 1.055 0.462 -0.475 1.719 ----- RESID 72 (G): -0.636 ----- 1.288 1.909 ----- -1.048 RESID 73 (V): 2.046 -0.313 -0.523 1.162 -0.631 -0.521 RESID 74 (Q): -0.320 -0.259 -0.316 0.883 1.706 -0.454 RESID 75 (Y): -1.306 -0.131 -0.454 1.617 0.276 -0.221 RESID 76 (N): -3.404 0.105 0.497 0.335 1.415 0.140 RESID 77 (I): -0.331 0.221 -1.578 0.131 2.858 0.332 RESID 78 (T): -2.394 -0.323 -0.521 1.152 0.381 0.735 RESID 79 (I): -1.136 0.463 -0.890 2.498 3.696 0.581 RESID 80 (Y): -3.386 -0.032 3.120 0.629 1.513 0.148 RESID 81 (A): -3.014 1.065 0.805 0.780 1.802 0.014 RESID 82 (V): -3.686 0.189 0.702 0.957 -1.143 -0.388 RESID 83 (E): 0.097 -0.277 -2.725 1.505 0.626 0.293 RESID 84 (E): 3.313 -0.267 -1.981 -0.816 -1.730 -0.072 RESID 85 (N): 4.665 -0.113 0.663 0.785 -0.122 0.154 RESID 86 (Q): 0.778 -0.029 0.481 0.805 -1.085 0.575 RESID 87 (E): 1.236 0.534 0.580 -0.704 1.446 -0.120 RESID 88 (S): -4.616 0.085 0.317 -1.024 2.895 0.093 RESID 89 (T): 0.946 0.186 0.456 0.327 0.522 0.343 RESID 90 (P): ----- -0.380 1.735 1.163 -0.565 ----- RESID 91 (V): -2.833 0.251 -0.871 -0.101 1.696 -0.288 RESID 92 (V): -2.307 0.300 0.617 0.232 1.771 -0.116 RESID 93 (I): 3.230 -0.284 -0.323 0.134 2.525 0.453 RESID 94 (Q): -3.329 0.343 0.029 0.028 1.869 -0.126 RESID 95 (Q): -0.987 -0.180 -1.010 0.456 -0.414 -0.179 RESID 96 (E): 3.394 0.751 2.218 -0.955 0.774 0.245 RESID 97 (T): -3.146 -0.026 1.038 -1.567 0.604 -0.274 RESID 98 (T): -11.122 0.214 -1.406 -1.602 0.666 -1.463 RESID 99 (G): -6.213 ----- 0.534 0.317 ----- 0.609 RESID 100 (T): -4.323 0.231 -0.580 -2.966 1.982 -0.024 RESID 101 (P): ----- 0.345 1.210 -0.519 0.851 ----- RESID 102 (R): -3.918 -0.118 0.949 0.683 0.943 0.725 RESID 103 (S): ----- 0.167 ----- -1.034 0.639 ----- RESID 104 (D): 0.178 0.224 ----- -0.682 1.233 -0.393 RESID 105 (G): 3.820 ----- -0.740 0.476 ----- 0.023 DATA CS_STAT_INFO N RMS: 3.421 ppm Count: 83 Average Difference: 1.143 +/- 3.244 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 105 Average Difference: -0.000 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 1.042 ppm Count: 94 Average Difference: 0.165 +/- 1.035 ppm DATA CS_STAT_INFO CA RMS: 1.005 ppm Count: 100 Average Difference: -0.295 +/- 0.965 ppm DATA CS_STAT_INFO CB RMS: 1.492 ppm Count: 95 Average Difference: -0.524 +/- 1.404 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 83 Average Difference: -0.076 +/- 0.499 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.623 4.623 4.392 0.231 RESID 3 (H): CA 56.936 56.936 56.172 0.764 RESID 3 (H): CB 31.271 31.271 30.061 1.210 RESID 7 (T): HA 4.470 4.470 4.377 0.093 RESID 7 (T): CA 61.923 61.923 61.729 0.194 RESID 7 (T): CB 70.142 70.142 68.600 1.542 RESID 8 (T): N 116.706 116.706 120.300 -3.594 RESID 8 (T): HA 4.371 4.371 4.174 0.197 RESID 8 (T): C 173.590 173.590 174.917 -1.327 RESID 8 (T): CA 61.606 61.606 63.545 -1.939 RESID 8 (T): CB 70.303 70.303 69.358 0.945 RESID 8 (T): H 8.238 8.238 7.724 0.514 RESID 9 (A): N 127.030 127.030 130.091 -3.061 RESID 9 (A): HA 4.293 4.293 4.624 -0.331 RESID 9 (A): C 175.005 175.005 175.837 -0.832 RESID 9 (A): CA 50.813 50.813 49.883 0.930 RESID 9 (A): CB 18.430 18.430 18.949 -0.519 RESID 9 (A): H 8.220 8.220 8.139 0.081 RESID 10 (P): HA 4.329 4.329 4.488 -0.159 RESID 10 (P): C 175.138 175.138 175.444 -0.306 RESID 10 (P): CA 62.797 62.797 62.720 0.077 RESID 10 (P): CB 31.837 31.837 32.745 -0.908 RESID 11 (D): N 116.244 116.244 119.575 -3.331 RESID 11 (D): HA 4.410 4.410 4.668 -0.258 RESID 11 (D): C 174.009 174.009 174.822 -0.813 RESID 11 (D): CA 53.383 53.383 52.258 1.125 RESID 11 (D): CB 39.829 39.829 42.788 -2.959 RESID 11 (D): H 9.038 9.038 8.286 0.752 RESID 12 (A): N 120.012 120.012 122.226 -2.214 RESID 12 (A): HA 4.467 4.467 4.641 -0.174 RESID 12 (A): C 175.669 175.669 175.438 0.231 RESID 12 (A): CA 50.240 50.240 49.960 0.280 RESID 12 (A): CB 17.910 17.910 18.600 -0.690 RESID 12 (A): H 7.944 7.944 7.951 -0.007 RESID 13 (P): HA 4.489 4.489 4.999 -0.510 RESID 13 (P): CA 61.325 61.325 61.710 -0.385 RESID 13 (P): CB 31.829 31.829 31.301 0.528 RESID 14 (P): HA 4.486 4.486 4.326 0.160 RESID 14 (P): C 175.966 175.966 176.151 -0.185 RESID 14 (P): CA 62.995 62.995 62.874 0.121 RESID 14 (P): CB 32.629 32.629 32.450 0.180 RESID 15 (D): N 117.405 117.405 121.414 -4.009 RESID 15 (D): HA 4.558 4.558 4.453 0.105 RESID 15 (D): C 173.011 173.011 174.853 -1.842 RESID 15 (D): CA 54.230 54.230 54.629 -0.399 RESID 15 (D): CB 41.322 41.322 40.334 0.988 RESID 15 (D): H 8.470 8.470 8.529 -0.059 RESID 16 (P): HA 5.352 5.352 4.577 0.775 RESID 16 (P): C 177.534 177.534 176.538 0.996 RESID 16 (P): CA 63.604 63.604 63.226 0.378 RESID 16 (P): CB 31.484 31.484 32.840 -1.356 RESID 17 (T): N 117.955 117.955 119.187 -1.232 RESID 17 (T): HA 4.563 4.563 4.504 0.059 RESID 17 (T): C 172.578 172.578 173.940 -1.362 RESID 17 (T): CA 61.093 61.093 61.836 -0.743 RESID 17 (T): CB 72.478 72.478 70.391 2.087 RESID 17 (T): H 9.415 9.415 8.600 0.815 RESID 18 (V): N 124.494 124.494 128.480 -3.986 RESID 18 (V): HA 4.372 4.372 4.244 0.128 RESID 18 (V): C 175.392 175.392 175.779 -0.387 RESID 18 (V): CA 62.850 62.850 62.966 -0.116 RESID 18 (V): CB 32.074 32.074 32.133 -0.058 RESID 18 (V): H 8.645 8.645 8.732 -0.087 RESID 19 (D): N 129.904 129.904 128.122 1.782 RESID 19 (D): HA 4.723 4.723 4.634 0.089 RESID 19 (D): C 175.427 175.427 175.768 -0.341 RESID 19 (D): CA 54.903 54.903 55.371 -0.468 RESID 19 (D): CB 44.271 44.271 42.180 2.091 RESID 19 (D): H 8.805 8.805 8.697 0.108 RESID 20 (Q): N 115.835 115.835 118.770 -2.935 RESID 20 (Q): HA 4.450 4.450 4.622 -0.172 RESID 20 (Q): C 173.593 173.593 173.968 -0.375 RESID 20 (Q): CA 55.945 55.945 54.921 1.024 RESID 20 (Q): CB 31.989 31.989 32.853 -0.864 RESID 20 (Q): H 7.431 7.431 7.551 -0.119 RESID 21 (V): N 122.956 122.956 124.534 -1.578 RESID 21 (V): HA 4.719 4.719 4.365 0.354 RESID 21 (V): C 173.753 173.753 174.666 -0.913 RESID 21 (V): CA 61.319 61.319 61.590 -0.271 RESID 21 (V): CB 35.003 35.003 33.339 1.664 RESID 21 (V): H 8.317 8.317 8.583 -0.266 RESID 22 (D): N 129.722 129.722 126.574 3.148 RESID 22 (D): HA 4.754 4.754 5.023 -0.269 RESID 22 (D): C 176.114 176.114 176.527 -0.413 RESID 22 (D): CA 53.639 53.639 52.607 1.032 RESID 22 (D): CB 41.377 41.377 44.357 -2.980 RESID 22 (D): H 8.778 8.778 8.815 -0.037 RESID 23 (D): N 115.970 115.970 119.231 -3.261 RESID 23 (D): HA 4.634 4.634 4.521 0.113 RESID 23 (D): C 175.820 175.820 176.058 -0.238 RESID 23 (D): CA 56.327 56.327 57.192 -0.865 RESID 23 (D): CB 40.906 40.906 41.043 -0.137 RESID 23 (D): H 8.049 8.049 8.599 -0.550 RESID 24 (T): N 97.756 97.756 107.078 -9.322 RESID 24 (T): HA 4.566 4.566 4.561 0.005 RESID 24 (T): C 174.274 174.274 172.936 1.338 RESID 24 (T): CA 59.595 59.595 60.830 -1.235 RESID 24 (T): CB 71.670 71.670 68.254 3.416 RESID 24 (T): H 7.392 7.392 7.910 -0.518 RESID 25 (S): N 116.249 116.249 115.089 1.160 RESID 25 (S): HA 5.440 5.440 5.405 0.035 RESID 25 (S): C 171.891 171.891 171.916 -0.025 RESID 25 (S): CA 57.670 57.670 58.034 -0.364 RESID 25 (S): CB 67.439 67.439 65.732 1.707 RESID 25 (S): H 7.693 7.693 7.267 0.426 RESID 26 (I): N 118.594 118.594 122.752 -4.158 RESID 26 (I): HA 4.414 4.414 4.906 -0.492 RESID 26 (I): C 174.020 174.020 173.698 0.322 RESID 26 (I): CA 61.134 61.134 60.471 0.663 RESID 26 (I): CB 45.088 45.088 42.814 2.274 RESID 26 (I): H 8.141 8.141 8.793 -0.652 RESID 27 (V): N 126.778 126.778 126.049 0.729 RESID 27 (V): HA 4.973 4.973 5.233 -0.260 RESID 27 (V): C 175.692 175.692 174.924 0.768 RESID 27 (V): CA 61.449 61.449 59.529 1.920 RESID 27 (V): CB 33.813 33.813 33.208 0.605 RESID 27 (V): H 8.642 8.642 8.863 -0.221 RESID 28 (V): N 127.624 127.624 124.066 3.558 RESID 28 (V): HA 4.860 4.860 4.876 -0.016 RESID 28 (V): C 173.467 173.467 173.992 -0.525 RESID 28 (V): CA 60.454 60.454 59.461 0.993 RESID 28 (V): CB 34.952 34.952 35.729 -0.777 RESID 28 (V): H 8.656 8.656 8.895 -0.239 RESID 29 (R): N 123.905 123.905 124.895 -0.990 RESID 29 (R): HA 4.717 4.717 4.878 -0.161 RESID 29 (R): C 174.147 174.147 175.104 -0.957 RESID 29 (R): CA 54.866 54.866 54.486 0.380 RESID 29 (R): CB 34.191 34.191 32.703 1.488 RESID 29 (R): H 9.075 9.075 8.409 0.666 RESID 30 (W): N 116.284 116.284 124.146 -7.862 RESID 30 (W): HA 4.846 4.846 5.056 -0.210 RESID 30 (W): C 174.778 174.778 175.714 -0.936 RESID 30 (W): CA 57.535 57.535 54.757 2.779 RESID 30 (W): CB 30.298 30.298 30.930 -0.632 RESID 30 (W): H 7.512 7.512 7.906 -0.394 RESID 31 (S): HA 4.747 4.747 4.595 0.152 RESID 31 (S): C 172.773 172.773 174.423 -1.650 RESID 31 (S): CA 57.875 57.875 58.504 -0.629 RESID 31 (S): CB 64.093 64.093 63.024 1.069 RESID 32 (R): N 122.062 122.062 127.173 -5.111 RESID 32 (R): HA 4.879 4.879 4.601 0.278 RESID 32 (R): C 175.788 175.788 174.915 0.873 RESID 32 (R): CA 55.285 55.285 56.345 -1.060 RESID 32 (R): CB 31.420 31.420 29.443 1.977 RESID 32 (R): H 8.337 8.337 7.897 0.440 RESID 33 (P): HA 4.476 4.476 4.647 -0.171 RESID 33 (P): C 175.739 175.739 176.319 -0.580 RESID 33 (P): CA 62.966 62.966 62.242 0.723 RESID 33 (P): CB 32.975 32.975 32.964 0.011 RESID 34 (Q): N 122.510 122.510 120.063 2.447 RESID 34 (Q): HA 4.154 4.154 4.247 -0.093 RESID 34 (Q): C 177.396 177.396 176.622 0.774 RESID 34 (Q): CA 57.503 57.503 56.289 1.214 RESID 34 (Q): CB 29.646 29.646 29.404 0.242 RESID 34 (Q): H 10.310 10.310 8.688 1.622 RESID 35 (A): N 123.797 123.797 124.565 -0.768 RESID 35 (A): HA 4.478 4.478 4.402 0.076 RESID 35 (A): C 174.959 174.959 175.397 -0.438 RESID 35 (A): CA 50.867 50.867 50.224 0.643 RESID 35 (A): CB 19.170 19.170 18.689 0.481 RESID 35 (A): H 8.725 8.725 7.797 0.928 RESID 36 (P): HA 4.583 4.583 4.479 0.104 RESID 36 (P): C 175.555 175.555 175.755 -0.200 RESID 36 (P): CA 63.002 63.002 63.116 -0.114 RESID 36 (P): CB 29.975 29.975 31.384 -1.409 RESID 37 (I): N 114.656 114.656 118.953 -4.297 RESID 37 (I): HA 4.400 4.400 4.628 -0.228 RESID 37 (I): C 176.204 176.204 175.537 0.667 RESID 37 (I): CA 61.111 61.111 59.185 1.925 RESID 37 (I): CB 41.642 41.642 40.781 0.861 RESID 37 (I): H 7.946 7.946 7.967 -0.021 RESID 38 (T): N 109.332 109.332 114.148 -4.816 RESID 38 (T): HA 4.576 4.576 4.645 -0.069 RESID 38 (T): C 175.325 175.325 175.468 -0.143 RESID 38 (T): CA 61.858 61.858 62.215 -0.357 RESID 38 (T): CB 69.971 69.971 70.620 -0.649 RESID 38 (T): H 9.767 9.767 9.038 0.729 RESID 39 (G): N 109.326 109.326 109.573 -0.247 RESID 39 (G): C 169.390 169.390 171.712 -2.322 RESID 39 (G): CA 45.640 45.640 46.015 -0.375 RESID 39 (G): H 7.641 7.641 8.016 -0.375 RESID 40 (Y): N 113.638 113.638 118.152 -4.514 RESID 40 (Y): HA 5.352 5.352 5.657 -0.305 RESID 40 (Y): C 174.719 174.719 175.131 -0.412 RESID 40 (Y): CA 56.989 56.989 56.760 0.230 RESID 40 (Y): CB 43.319 43.319 43.198 0.121 RESID 40 (Y): H 8.470 8.470 8.741 -0.271 RESID 41 (R): N 125.140 125.140 121.678 3.462 RESID 41 (R): HA 5.282 5.282 5.487 -0.205 RESID 41 (R): C 173.714 173.714 175.307 -1.593 RESID 41 (R): CA 55.769 55.769 54.683 1.086 RESID 41 (R): CB 34.701 34.701 33.368 1.333 RESID 41 (R): H 9.148 9.148 8.919 0.229 RESID 42 (I): N 126.999 126.999 121.498 5.501 RESID 42 (I): HA 5.342 5.342 5.013 0.329 RESID 42 (I): C 174.706 174.706 175.006 -0.300 RESID 42 (I): CA 58.783 58.783 60.813 -2.030 RESID 42 (I): CB 40.394 40.394 40.795 -0.401 RESID 42 (I): H 9.237 9.237 8.870 0.367 RESID 43 (V): N 126.775 126.775 128.761 -1.986 RESID 43 (V): HA 5.348 5.348 4.996 0.352 RESID 43 (V): C 175.795 175.795 175.563 0.232 RESID 43 (V): CA 60.604 60.604 60.847 -0.243 RESID 43 (V): CB 35.179 35.179 33.164 2.015 RESID 43 (V): H 9.369 9.369 9.027 0.342 RESID 44 (Y): N 122.788 122.788 126.297 -3.509 RESID 44 (Y): HA 6.244 6.244 5.811 0.433 RESID 44 (Y): C 174.353 174.353 174.898 -0.545 RESID 44 (Y): CA 55.410 55.410 54.241 1.169 RESID 44 (Y): CB 43.350 43.350 39.871 3.479 RESID 44 (Y): H 9.253 9.253 8.875 0.378 RESID 45 (S): N 114.339 114.339 117.703 -3.364 RESID 45 (S): HA 5.208 5.208 4.885 0.323 RESID 45 (S): C 171.693 171.693 172.177 -0.484 RESID 45 (S): CA 55.870 55.870 55.429 0.440 RESID 45 (S): CB 65.646 65.646 66.049 -0.403 RESID 45 (S): H 8.797 8.797 9.055 -0.258 RESID 46 (P): HA 4.386 4.386 4.863 -0.477 RESID 46 (P): C 177.666 177.666 178.035 -0.369 RESID 46 (P): CA 62.692 62.692 61.931 0.762 RESID 46 (P): CB 32.017 32.017 31.796 0.221 RESID 47 (S): N 118.732 118.732 121.221 -2.489 RESID 47 (S): HA 4.069 4.069 4.225 -0.156 RESID 47 (S): C 175.055 175.055 175.220 -0.165 RESID 47 (S): CA 60.992 60.992 60.936 0.056 RESID 47 (S): CB 63.541 63.541 63.214 0.327 RESID 47 (S): H 8.648 8.648 8.544 0.104 RESID 48 (V): N 117.213 117.213 114.899 2.314 RESID 48 (V): HA 4.082 4.082 4.424 -0.342 RESID 48 (V): C 175.456 175.456 174.948 0.508 RESID 48 (V): CA 62.987 62.987 60.805 2.182 RESID 48 (V): CB 32.869 32.869 31.297 1.572 RESID 48 (V): H 7.640 7.640 7.492 0.148 RESID 49 (E): N 119.528 119.528 119.197 0.331 RESID 49 (E): HA 4.148 4.148 3.957 0.191 RESID 49 (E): C 176.081 176.081 175.222 0.859 RESID 49 (E): CA 57.174 57.174 56.784 0.390 RESID 49 (E): CB 30.168 30.168 29.422 0.746 RESID 49 (E): H 8.150 8.150 7.698 0.452 RESID 50 (G): N 108.013 108.013 111.307 -3.294 RESID 50 (G): C 173.617 173.617 173.289 0.328 RESID 50 (G): CA 45.410 45.410 44.841 0.569 RESID 50 (G): H 8.144 8.144 8.460 -0.316 RESID 51 (S): N 115.893 115.893 121.134 -5.241 RESID 51 (S): HA 4.604 4.604 4.670 -0.066 RESID 51 (S): CA 58.145 58.145 58.495 -0.350 RESID 51 (S): CB 64.429 64.429 63.954 0.475 RESID 51 (S): H 8.248 8.248 8.375 -0.127 RESID 52 (S): HA 4.795 4.795 5.529 -0.734 RESID 52 (S): C 173.840 173.840 173.724 0.116 RESID 52 (S): CA 58.319 58.319 57.604 0.715 RESID 52 (S): CB 65.231 65.231 66.085 -0.855 RESID 53 (T): N 121.052 121.052 119.855 1.197 RESID 53 (T): HA 4.294 4.294 4.444 -0.150 RESID 53 (T): C 171.241 171.241 171.759 -0.518 RESID 53 (T): CA 62.799 62.799 61.264 1.535 RESID 53 (T): CB 70.995 70.995 71.999 -1.004 RESID 53 (T): H 8.344 8.344 8.476 -0.132 RESID 54 (E): N 125.190 125.190 125.404 -0.214 RESID 54 (E): HA 5.614 5.614 5.590 0.024 RESID 54 (E): C 175.175 175.175 175.338 -0.163 RESID 54 (E): CA 54.512 54.512 54.326 0.186 RESID 54 (E): CB 33.671 33.671 31.344 2.327 RESID 54 (E): H 8.458 8.458 8.533 -0.075 RESID 55 (L): N 125.745 125.745 126.737 -0.992 RESID 55 (L): HA 4.855 4.855 4.756 0.099 RESID 55 (L): C 175.121 175.121 174.998 0.123 RESID 55 (L): CA 54.006 54.006 53.948 0.058 RESID 55 (L): CB 45.736 45.736 45.159 0.577 RESID 55 (L): H 9.755 9.755 8.623 1.132 RESID 56 (N): N 120.517 120.517 119.080 1.437 RESID 56 (N): HA 5.564 5.564 5.855 -0.291 RESID 56 (N): C 174.180 174.180 174.654 -0.474 RESID 56 (N): CA 53.275 53.275 52.572 0.703 RESID 56 (N): CB 41.451 41.451 40.104 1.347 RESID 56 (N): H 8.727 8.727 8.561 0.166 RESID 57 (L): N 123.534 123.534 124.035 -0.501 RESID 57 (L): HA 5.135 5.135 5.105 0.030 RESID 57 (L): C 174.960 174.960 174.804 0.156 RESID 57 (L): CA 52.125 52.125 51.815 0.310 RESID 57 (L): CB 44.808 44.808 44.379 0.429 RESID 57 (L): H 9.075 9.075 8.683 0.392 RESID 58 (P): HA 5.055 5.055 4.575 0.480 RESID 58 (P): C 176.897 176.897 178.412 -1.515 RESID 58 (P): CA 62.590 62.590 62.587 0.003 RESID 58 (P): CB 33.867 33.867 32.176 1.690 RESID 59 (E): N 117.522 117.522 120.554 -3.032 RESID 59 (E): HA 3.981 3.981 4.119 -0.138 RESID 59 (E): C 175.246 175.246 176.873 -1.627 RESID 59 (E): CA 58.905 58.905 59.868 -0.963 RESID 59 (E): CB 28.924 28.924 28.894 0.030 RESID 59 (E): H 8.905 8.905 8.783 0.122 RESID 60 (T): N 106.153 106.153 111.967 -5.814 RESID 60 (T): HA 4.155 4.155 4.371 -0.216 RESID 60 (T): C 175.087 175.087 173.501 1.586 RESID 60 (T): CA 61.646 61.646 60.792 0.854 RESID 60 (T): CB 69.638 69.638 68.184 1.454 RESID 60 (T): H 7.056 7.056 7.847 -0.791 RESID 61 (A): N 125.590 125.590 123.751 1.839 RESID 61 (A): HA 4.350 4.350 4.210 0.140 RESID 61 (A): C 176.988 176.988 175.784 1.204 RESID 61 (A): CA 53.470 53.470 52.288 1.182 RESID 61 (A): CB 21.224 21.224 19.905 1.319 RESID 61 (A): H 7.808 7.808 8.350 -0.542 RESID 62 (N): HA 3.663 3.663 3.478 0.185 RESID 62 (N): C 171.666 171.666 172.452 -0.786 RESID 62 (N): CA 52.178 52.178 52.067 0.111 RESID 62 (N): CB 39.676 39.676 39.795 -0.119 RESID 63 (S): N 109.802 109.802 113.620 -3.818 RESID 63 (S): HA 4.341 4.341 4.554 -0.213 RESID 63 (S): C 172.378 172.378 172.699 -0.321 RESID 63 (S): CA 56.541 56.541 57.145 -0.604 RESID 63 (S): CB 65.498 65.498 65.457 0.041 RESID 63 (S): H 6.764 6.764 6.683 0.081 RESID 64 (V): N 117.873 117.873 122.316 -4.443 RESID 64 (V): HA 4.440 4.440 4.491 -0.051 RESID 64 (V): C 171.395 171.395 174.278 -2.883 RESID 64 (V): CA 60.744 60.744 59.411 1.333 RESID 64 (V): CB 35.091 35.091 35.529 -0.438 RESID 64 (V): H 8.793 8.793 8.836 -0.043 RESID 65 (T): N 123.328 123.328 124.909 -1.581 RESID 65 (T): HA 4.703 4.703 4.546 0.157 RESID 65 (T): C 173.608 173.608 173.850 -0.242 RESID 65 (T): CA 62.094 62.094 62.026 0.068 RESID 65 (T): CB 69.754 69.754 68.815 0.939 RESID 65 (T): H 8.377 8.377 8.449 -0.072 RESID 66 (L): N 130.029 130.029 127.339 2.690 RESID 66 (L): HA 4.351 4.351 4.313 0.038 RESID 66 (L): C 174.738 174.738 176.030 -1.292 RESID 66 (L): CA 53.558 53.558 54.406 -0.848 RESID 66 (L): CB 41.206 41.206 42.273 -1.067 RESID 66 (L): H 9.232 9.232 8.626 0.606 RESID 67 (S): N 117.107 117.107 115.702 1.405 RESID 67 (S): HA 4.936 4.936 4.945 -0.009 RESID 67 (S): C 172.509 172.509 174.102 -1.593 RESID 67 (S): CA 57.340 57.340 56.683 0.657 RESID 67 (S): CB 66.115 66.115 65.219 0.896 RESID 67 (S): H 8.174 8.174 8.372 -0.198 RESID 68 (D): N 116.924 116.924 119.717 -2.793 RESID 68 (D): HA 4.354 4.354 4.298 0.056 RESID 68 (D): C 175.654 175.654 175.412 0.242 RESID 68 (D): CA 55.602 55.602 55.600 0.002 RESID 68 (D): CB 39.714 39.714 39.726 -0.012 RESID 68 (D): H 9.003 9.003 8.277 0.726 RESID 69 (L): N 116.713 116.713 116.235 0.478 RESID 69 (L): HA 4.336 4.336 4.115 0.221 RESID 69 (L): C 175.793 175.793 176.928 -1.135 RESID 69 (L): CA 53.547 53.547 55.200 -1.653 RESID 69 (L): CB 41.034 41.034 42.240 -1.206 RESID 69 (L): H 8.605 8.605 6.922 1.683 RESID 70 (Q): N 118.301 118.301 118.796 -0.495 RESID 70 (Q): HA 4.766 4.766 4.753 0.013 RESID 70 (Q): C 174.178 174.178 173.807 0.371 RESID 70 (Q): CA 52.948 52.948 52.298 0.650 RESID 70 (Q): CB 30.626 30.626 31.864 -1.238 RESID 70 (Q): H 8.288 8.288 8.507 -0.219 RESID 71 (P): HA 5.252 5.252 4.262 0.990 RESID 71 (P): C 177.837 177.837 177.217 0.620 RESID 71 (P): CA 63.098 63.098 63.790 -0.692 RESID 71 (P): CB 33.393 33.393 31.500 1.893 RESID 72 (G): N 111.077 111.077 111.849 -0.772 RESID 72 (G): C 174.621 174.621 173.936 0.685 RESID 72 (G): CA 47.226 47.226 45.236 1.990 RESID 72 (G): H 7.348 7.348 8.332 -0.984 RESID 73 (V): N 120.434 120.434 119.117 1.317 RESID 73 (V): HA 4.112 4.112 4.327 -0.215 RESID 73 (V): C 173.963 173.963 174.240 -0.277 RESID 73 (V): CA 61.694 61.694 60.780 0.914 RESID 73 (V): CB 35.423 35.423 35.873 -0.450 RESID 73 (V): H 7.670 7.670 8.230 -0.560 RESID 74 (Q): N 123.606 123.606 125.720 -2.114 RESID 74 (Q): HA 4.207 4.207 4.547 -0.340 RESID 74 (Q): C 174.283 174.283 174.652 -0.369 RESID 74 (Q): CA 56.505 56.505 55.061 1.444 RESID 74 (Q): CB 30.475 30.475 28.810 1.665 RESID 74 (Q): H 8.263 8.263 8.689 -0.426 RESID 75 (Y): N 127.153 127.153 128.235 -1.082 RESID 75 (Y): HA 4.740 4.740 4.586 0.154 RESID 75 (Y): C 174.412 174.412 174.503 -0.091 RESID 75 (Y): CA 59.183 59.183 58.270 0.913 RESID 75 (Y): CB 40.881 40.881 40.146 0.735 RESID 75 (Y): H 8.916 8.916 9.040 -0.124 RESID 76 (N): N 120.363 120.363 124.096 -3.733 RESID 76 (N): HA 5.193 5.193 5.030 0.163 RESID 76 (N): C 174.903 174.903 174.478 0.425 RESID 76 (N): CA 52.839 52.839 53.499 -0.660 RESID 76 (N): CB 40.339 40.339 38.910 1.429 RESID 76 (N): H 9.014 9.014 8.808 0.206 RESID 77 (I): N 127.376 127.376 127.452 -0.076 RESID 77 (I): HA 4.648 4.648 4.401 0.247 RESID 77 (I): C 173.510 173.510 175.217 -1.707 RESID 77 (I): CA 61.356 61.356 61.263 0.093 RESID 77 (I): CB 40.911 40.911 38.004 2.907 RESID 77 (I): H 9.466 9.466 8.945 0.521 RESID 78 (T): N 124.282 124.282 126.780 -2.498 RESID 78 (T): HA 5.117 5.117 5.412 -0.295 RESID 78 (T): C 173.140 173.140 173.613 -0.473 RESID 78 (T): CA 61.961 61.961 60.931 1.030 RESID 78 (T): CB 70.244 70.244 69.731 0.513 RESID 78 (T): H 9.535 9.535 8.786 0.749 RESID 79 (I): N 125.033 125.033 125.570 -0.537 RESID 79 (I): HA 4.591 4.591 4.119 0.472 RESID 79 (I): C 173.827 173.827 174.693 -0.866 RESID 79 (I): CA 60.748 60.748 58.152 2.596 RESID 79 (I): CB 41.270 41.270 38.432 2.838 RESID 79 (I): H 8.974 8.974 8.306 0.668 RESID 80 (Y): N 122.647 122.647 123.751 -1.104 RESID 80 (Y): HA 4.519 4.519 4.586 -0.067 RESID 80 (Y): C 177.072 177.072 174.045 3.027 RESID 80 (Y): CA 56.401 56.401 55.990 0.411 RESID 80 (Y): CB 40.900 40.900 40.199 0.701 RESID 80 (Y): H 9.137 9.137 8.755 0.382 RESID 81 (A): N 124.412 124.412 127.140 -2.728 RESID 81 (A): HA 4.753 4.753 3.364 1.389 RESID 81 (A): C 175.811 175.811 174.999 0.812 RESID 81 (A): CA 51.657 51.657 50.794 0.863 RESID 81 (A): CB 21.316 21.316 19.261 2.055 RESID 81 (A): H 8.764 8.764 8.785 -0.021 RESID 82 (V): N 120.278 120.278 123.514 -3.236 RESID 82 (V): HA 4.613 4.613 4.420 0.193 RESID 82 (V): C 174.662 174.662 174.037 0.625 RESID 82 (V): CA 61.179 61.179 59.871 1.308 RESID 82 (V): CB 34.671 34.671 34.763 -0.092 RESID 82 (V): H 8.276 8.276 8.501 -0.225 RESID 83 (E): N 127.125 127.125 126.926 0.199 RESID 83 (E): HA 4.537 4.537 4.752 -0.215 RESID 83 (E): C 175.133 175.133 177.263 -2.130 RESID 83 (E): CA 56.000 56.000 54.476 1.524 RESID 83 (E): CB 31.716 31.716 31.037 0.679 RESID 83 (E): H 8.849 8.849 8.650 0.199 RESID 84 (E): N 125.009 125.009 121.850 3.159 RESID 84 (E): HA 3.682 3.682 3.946 -0.264 RESID 84 (E): C 174.988 174.988 177.039 -2.051 RESID 84 (E): CA 59.362 59.362 60.081 -0.719 RESID 84 (E): CB 27.722 27.722 29.661 -1.939 RESID 84 (E): H 8.952 8.952 8.976 -0.024 RESID 85 (N): N 119.010 119.010 114.150 4.860 RESID 85 (N): HA 4.706 4.706 4.872 -0.166 RESID 85 (N): C 174.499 174.499 173.848 0.651 RESID 85 (N): CA 53.953 53.953 53.251 0.702 RESID 85 (N): CB 39.030 39.030 39.024 0.006 RESID 85 (N): H 8.412 8.412 8.375 0.037 RESID 86 (Q): N 119.080 119.080 118.053 1.027 RESID 86 (Q): HA 4.604 4.604 4.722 -0.118 RESID 86 (Q): C 174.270 174.270 173.625 0.645 RESID 86 (Q): CA 55.292 55.292 54.527 0.765 RESID 86 (Q): CB 32.011 32.011 31.702 0.309 RESID 86 (Q): H 8.086 8.086 7.351 0.735 RESID 87 (E): N 120.589 120.589 118.570 2.019 RESID 87 (E): HA 5.214 5.214 4.597 0.617 RESID 87 (E): C 176.092 176.092 175.524 0.568 RESID 87 (E): CA 54.722 54.722 55.333 -0.611 RESID 87 (E): CB 33.715 33.715 33.055 0.660 RESID 87 (E): H 8.498 8.498 8.580 -0.082 RESID 88 (S): N 116.013 116.013 119.652 -3.639 RESID 88 (S): HA 4.547 4.547 4.499 0.048 RESID 88 (S): C 175.202 175.202 175.191 0.011 RESID 88 (S): CA 58.211 58.211 58.851 -0.640 RESID 88 (S): CB 66.959 66.959 64.388 2.571 RESID 88 (S): H 8.954 8.954 8.862 0.092 RESID 89 (T): N 114.798 114.798 114.690 0.108 RESID 89 (T): HA 4.520 4.520 4.396 0.124 RESID 89 (T): C 173.754 173.754 173.194 0.560 RESID 89 (T): CA 61.673 61.673 61.168 0.505 RESID 89 (T): CB 69.286 69.286 68.038 1.248 RESID 89 (T): H 8.559 8.559 8.334 0.225 RESID 90 (P): HA 4.155 4.155 4.601 -0.446 RESID 90 (P): C 177.970 177.970 176.313 1.657 RESID 90 (P): CA 62.725 62.725 61.534 1.191 RESID 90 (P): CB 32.403 32.403 33.196 -0.793 RESID 91 (V): N 120.679 120.679 123.514 -2.835 RESID 91 (V): HA 4.277 4.277 4.024 0.253 RESID 91 (V): C 173.958 173.958 174.816 -0.858 RESID 91 (V): CA 61.598 61.598 61.806 -0.208 RESID 91 (V): CB 33.947 33.947 32.381 1.566 RESID 91 (V): H 8.189 8.189 8.465 -0.276 RESID 92 (V): N 125.593 125.593 127.658 -2.065 RESID 92 (V): HA 5.007 5.007 4.623 0.384 RESID 92 (V): C 176.045 176.045 175.318 0.727 RESID 92 (V): CA 61.361 61.361 61.129 0.232 RESID 92 (V): CB 34.134 34.134 32.274 1.860 RESID 92 (V): H 8.300 8.300 8.429 -0.129 RESID 93 (I): N 127.733 127.733 124.222 3.511 RESID 93 (I): HA 4.416 4.416 4.691 -0.275 RESID 93 (I): C 174.071 174.071 174.508 -0.437 RESID 93 (I): CA 59.838 59.838 59.648 0.190 RESID 93 (I): CB 42.232 42.232 39.517 2.715 RESID 93 (I): H 9.471 9.471 9.011 0.460 RESID 94 (Q): N 123.610 123.610 127.041 -3.431 RESID 94 (Q): HA 5.541 5.541 4.901 0.640 RESID 94 (Q): C 175.328 175.328 175.386 -0.058 RESID 94 (Q): CA 54.582 54.582 54.787 -0.205 RESID 94 (Q): CB 32.029 32.029 29.660 2.369 RESID 94 (Q): H 8.522 8.522 8.691 -0.169 RESID 95 (Q): N 123.044 123.044 124.446 -1.402 RESID 95 (Q): HA 4.510 4.510 4.632 -0.122 RESID 95 (Q): C 173.530 173.530 174.231 -0.701 RESID 95 (Q): CA 54.922 54.922 54.377 0.545 RESID 95 (Q): CB 32.523 32.523 32.366 0.157 RESID 95 (Q): H 8.893 8.893 8.965 -0.072 RESID 96 (E): N 128.881 128.881 126.851 2.030 RESID 96 (E): HA 5.743 5.743 4.841 0.902 RESID 96 (E): C 178.926 178.926 176.770 2.156 RESID 96 (E): CA 54.819 54.819 55.147 -0.328 RESID 96 (E): CB 31.525 31.525 30.897 0.628 RESID 96 (E): H 8.913 8.913 8.788 0.125 RESID 97 (T): N 116.022 116.022 120.249 -4.227 RESID 97 (T): HA 4.344 4.344 4.238 0.106 RESID 97 (T): C 176.660 176.660 175.615 1.045 RESID 97 (T): CA 61.453 61.453 62.904 -1.451 RESID 97 (T): CB 69.742 69.742 69.584 0.158 RESID 97 (T): H 8.740 8.740 8.920 -0.180 RESID 98 (T): N 110.068 110.068 117.664 -7.596 RESID 98 (T): HA 4.270 4.270 4.077 0.193 RESID 98 (T): C 173.859 173.859 175.593 -1.734 RESID 98 (T): CA 62.659 62.659 64.641 -1.982 RESID 98 (T): CB 69.654 69.654 68.954 0.700 RESID 98 (T): H 7.287 7.287 8.123 -0.836 RESID 99 (G): N 103.540 103.540 111.646 -8.106 RESID 99 (G): C 174.225 174.225 174.202 0.023 RESID 99 (G): CA 44.955 44.955 45.329 -0.374 RESID 99 (G): H 8.033 8.033 7.820 0.213 RESID 100 (T): N 114.887 114.887 118.920 -4.033 RESID 100 (T): HA 4.623 4.623 4.325 0.298 RESID 100 (T): C 172.336 172.336 173.828 -1.492 RESID 100 (T): CA 59.775 59.775 62.021 -2.246 RESID 100 (T): CB 70.644 70.644 68.900 1.744 RESID 100 (T): H 8.055 8.055 8.748 -0.693 RESID 101 (P): HA 4.499 4.499 4.515 -0.016 RESID 101 (P): C 177.344 177.344 176.247 1.097 RESID 101 (P): CA 63.108 63.108 63.325 -0.217 RESID 101 (P): CB 32.286 32.286 30.927 1.359 RESID 102 (R): N 122.476 122.476 124.212 -1.736 RESID 102 (R): HA 4.314 4.314 4.293 0.021 RESID 102 (R): C 176.790 176.790 177.054 -0.264 RESID 102 (R): CA 56.404 56.404 57.747 -1.343 RESID 102 (R): CB 31.265 31.265 31.229 0.036 RESID 102 (R): H 8.771 8.771 8.608 0.163 RESID 103 (S): HA 4.523 4.523 4.361 0.162 RESID 103 (S): CA 58.311 58.311 59.211 -0.900 RESID 103 (S): CB 64.168 64.168 63.323 0.845 RESID 104 (D): N 122.461 122.461 119.999 2.462 RESID 104 (D): HA 4.648 4.648 4.687 -0.039 RESID 104 (D): CA 54.566 54.566 54.276 0.290 RESID 104 (D): CB 41.383 41.383 42.441 -1.058 RESID 104 (D): H 8.418 8.418 8.399 0.019 RESID 105 (G): N 109.250 109.250 111.893 -2.643 RESID 105 (G): C 173.987 173.987 174.652 -0.665 RESID 105 (G): CA 45.773 45.773 45.673 0.100 RESID 105 (G): H 8.390 8.390 8.332 0.058 N HA C CA CB H RESID 7 (T): ----- 0.093 ----- 0.194 1.542 ----- RESID 8 (T): -3.594 0.197 -1.327 -1.939 0.945 0.514 RESID 9 (A): -3.061 -0.331 -0.832 0.930 -0.519 0.081 RESID 10 (P): ----- -0.159 -0.306 0.077 -0.908 ----- RESID 11 (D): -3.331 -0.258 -0.813 1.125 -2.959 0.752 RESID 12 (A): -2.214 -0.174 0.231 0.280 -0.690 -0.007 RESID 13 (P): ----- -0.510 ----- -0.385 0.528 ----- RESID 14 (P): ----- 0.160 -0.185 0.121 0.180 ----- RESID 15 (D): -4.009 0.105 -1.842 -0.399 0.988 -0.059 RESID 16 (P): ----- 0.775 0.996 0.378 -1.356 ----- RESID 17 (T): -1.232 0.059 -1.362 -0.743 2.087 0.815 RESID 18 (V): -3.986 0.128 -0.387 -0.116 -0.058 -0.087 RESID 19 (D): 1.782 0.089 -0.341 -0.468 2.091 0.108 RESID 20 (Q): -2.935 -0.172 -0.375 1.024 -0.864 -0.119 RESID 21 (V): -1.578 0.354 -0.913 -0.271 1.664 -0.266 RESID 22 (D): 3.148 -0.269 -0.413 1.032 -2.980 -0.037 RESID 23 (D): -3.261 0.113 -0.238 -0.865 -0.137 -0.550 RESID 24 (T): -9.322 0.005 1.338 -1.235 3.416 -0.518 RESID 25 (S): 1.160 0.035 -0.025 -0.364 1.707 0.426 RESID 26 (I): -4.158 -0.492 0.322 0.663 2.274 -0.652 RESID 27 (V): 0.729 -0.260 0.768 1.920 0.605 -0.221 RESID 28 (V): 3.558 -0.016 -0.525 0.993 -0.777 -0.239 RESID 29 (R): -0.990 -0.161 -0.957 0.380 1.488 0.666 RESID 30 (W): -7.862 -0.210 -0.936 2.779 -0.632 -0.394 RESID 31 (S): ----- 0.152 -1.650 -0.629 1.069 ----- RESID 32 (R): -5.111 0.278 0.873 -1.060 1.977 0.440 RESID 33 (P): ----- -0.171 -0.580 0.723 0.011 ----- RESID 34 (Q): 2.447 -0.093 0.774 1.214 0.242 1.622 RESID 35 (A): -0.768 0.076 -0.438 0.643 0.481 0.928 RESID 36 (P): ----- 0.104 -0.200 -0.114 -1.409 ----- RESID 37 (I): -4.297 -0.228 0.667 1.925 0.861 -0.021 RESID 38 (T): -4.816 -0.069 -0.143 -0.357 -0.649 0.729 RESID 39 (G): -0.247 ----- -2.322 -0.375 ----- -0.375 RESID 40 (Y): -4.514 -0.305 -0.412 0.230 0.121 -0.271 RESID 41 (R): 3.462 -0.205 -1.593 1.086 1.333 0.229 RESID 42 (I): 5.501 0.329 -0.300 -2.030 -0.401 0.367 RESID 43 (V): -1.986 0.352 0.232 -0.243 2.015 0.342 RESID 44 (Y): -3.509 0.433 -0.545 1.169 3.479 0.378 RESID 45 (S): -3.364 0.323 -0.484 0.440 -0.403 -0.258 RESID 46 (P): ----- -0.477 -0.369 0.762 0.221 ----- RESID 47 (S): -2.489 -0.156 -0.165 0.056 0.327 0.104 RESID 48 (V): 2.314 -0.342 0.508 2.182 1.572 0.148 RESID 49 (E): 0.331 0.191 0.859 0.390 0.746 0.452 RESID 50 (G): -3.294 ----- 0.328 0.569 ----- -0.316 RESID 51 (S): -5.241 -0.066 ----- -0.350 0.475 -0.127 RESID 52 (S): ----- -0.734 0.116 0.715 -0.855 ----- RESID 53 (T): 1.197 -0.150 -0.518 1.535 -1.004 -0.132 RESID 54 (E): -0.214 0.024 -0.163 0.186 2.327 -0.075 RESID 55 (L): -0.992 0.099 0.123 0.058 0.577 1.132 RESID 56 (N): 1.437 -0.291 -0.474 0.703 1.347 0.166 RESID 57 (L): -0.501 0.030 0.156 0.310 0.429 0.392 RESID 58 (P): ----- 0.480 -1.515 0.003 1.690 ----- RESID 59 (E): -3.032 -0.138 -1.627 -0.963 0.030 0.122 RESID 60 (T): -5.814 -0.216 1.586 0.854 1.454 -0.791 RESID 61 (A): 1.839 0.140 1.204 1.182 1.319 -0.542 RESID 62 (N): ----- 0.185 -0.786 0.111 -0.119 ----- RESID 63 (S): -3.818 -0.213 -0.321 -0.604 0.041 0.081 RESID 64 (V): -4.443 -0.051 -2.883 1.333 -0.438 -0.043 RESID 65 (T): -1.581 0.157 -0.242 0.068 0.939 -0.072 RESID 66 (L): 2.690 0.038 -1.292 -0.848 -1.067 0.606 RESID 67 (S): 1.405 -0.009 -1.593 0.657 0.896 -0.198 RESID 68 (D): -2.793 0.056 0.242 0.002 -0.012 0.726 RESID 69 (L): 0.478 0.221 -1.135 -1.653 -1.206 1.683 RESID 70 (Q): -0.495 0.013 0.371 0.650 -1.238 -0.219 RESID 71 (P): ----- 0.990 0.620 -0.692 1.893 ----- RESID 72 (G): -0.772 ----- 0.685 1.990 ----- -0.984 RESID 73 (V): 1.317 -0.215 -0.277 0.914 -0.450 -0.560 RESID 74 (Q): -2.114 -0.340 -0.369 1.444 1.665 -0.426 RESID 75 (Y): -1.082 0.154 -0.091 0.913 0.735 -0.124 RESID 76 (N): -3.733 0.163 0.425 -0.660 1.429 0.206 RESID 77 (I): -0.076 0.247 -1.707 0.093 2.907 0.521 RESID 78 (T): -2.498 -0.295 -0.473 1.030 0.513 0.749 RESID 79 (I): -0.537 0.472 -0.866 2.596 2.838 0.668 RESID 80 (Y): -1.104 -0.067 3.027 0.411 0.701 0.382 RESID 81 (A): -2.728 1.389 0.812 0.863 2.055 -0.021 RESID 82 (V): -3.236 0.193 0.625 1.308 -0.092 -0.225 RESID 83 (E): 0.199 -0.215 -2.130 1.524 0.679 0.199 RESID 84 (E): 3.159 -0.264 -2.051 -0.719 -1.939 -0.024 RESID 85 (N): 4.860 -0.166 0.651 0.702 0.006 0.037 RESID 86 (Q): 1.027 -0.118 0.645 0.765 0.309 0.735 RESID 87 (E): 2.019 0.617 0.568 -0.611 0.660 -0.082 RESID 88 (S): -3.639 0.048 0.011 -0.640 2.571 0.092 RESID 89 (T): 0.108 0.124 0.560 0.505 1.248 0.225 RESID 90 (P): ----- -0.446 1.657 1.191 -0.793 ----- RESID 91 (V): -2.835 0.253 -0.858 -0.208 1.566 -0.276 RESID 92 (V): -2.065 0.384 0.727 0.232 1.860 -0.129 RESID 93 (I): 3.511 -0.275 -0.437 0.190 2.715 0.460 RESID 94 (Q): -3.431 0.640 -0.058 -0.205 2.369 -0.169 RESID 95 (Q): -1.402 -0.122 -0.701 0.545 0.157 -0.072 RESID 96 (E): 2.030 0.902 2.156 -0.328 0.628 0.125 RESID 97 (T): -4.227 0.106 1.045 -1.451 0.158 -0.180 RESID 98 (T): -7.596 0.193 -1.734 -1.982 0.700 -0.836 RESID 99 (G): -8.106 ----- 0.023 -0.374 ----- 0.213 RESID 100 (T): -4.033 0.298 -1.492 -2.246 1.744 -0.693 RESID 101 (P): ----- -0.016 1.097 -0.217 1.359 ----- RESID 102 (R): -1.736 0.021 -0.264 -1.343 0.036 0.163 RESID 103 (S): ----- 0.162 ----- -0.900 0.845 ----- RESID 104 (D): 2.462 -0.039 ----- 0.290 -1.058 0.019 RESID 105 (G): -2.643 ----- -0.665 0.100 ----- 0.058 DATA CS_STAT_INFO N RMS: 3.336 ppm Count: 83 Average Difference: 1.449 +/- 3.023 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 105 Average Difference: -0.035 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 1.021 ppm Count: 94 Average Difference: 0.220 +/- 1.002 ppm DATA CS_STAT_INFO CA RMS: 0.996 ppm Count: 100 Average Difference: -0.214 +/- 0.978 ppm DATA CS_STAT_INFO CB RMS: 1.398 ppm Count: 95 Average Difference: -0.590 +/- 1.275 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 83 Average Difference: -0.090 +/- 0.490 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.623 4.623 4.986 -0.363 RESID 3 (H): CA 56.936 56.936 55.209 1.727 RESID 3 (H): CB 31.271 31.271 31.781 -0.510 RESID 7 (T): HA 4.470 4.470 4.373 0.097 RESID 7 (T): CA 61.923 61.923 63.053 -1.130 RESID 7 (T): CB 70.142 70.142 68.804 1.338 RESID 8 (T): N 116.706 116.706 114.022 2.684 RESID 8 (T): HA 4.371 4.371 4.209 0.162 RESID 8 (T): C 173.590 173.590 174.230 -0.640 RESID 8 (T): CA 61.606 61.606 62.449 -0.843 RESID 8 (T): CB 70.303 70.303 68.624 1.679 RESID 8 (T): H 8.238 8.238 8.053 0.185 RESID 9 (A): N 127.030 127.030 125.196 1.834 RESID 9 (A): HA 4.293 4.293 4.712 -0.419 RESID 9 (A): C 175.005 175.005 175.207 -0.202 RESID 9 (A): CA 50.813 50.813 48.835 1.978 RESID 9 (A): CB 18.430 18.430 19.124 -0.694 RESID 9 (A): H 8.220 8.220 7.337 0.883 RESID 10 (P): HA 4.329 4.329 4.569 -0.240 RESID 10 (P): C 175.138 175.138 175.601 -0.463 RESID 10 (P): CA 62.797 62.797 62.383 0.414 RESID 10 (P): CB 31.837 31.837 33.124 -1.287 RESID 11 (D): N 116.244 116.244 119.728 -3.484 RESID 11 (D): HA 4.410 4.410 4.819 -0.409 RESID 11 (D): C 174.009 174.009 175.730 -1.721 RESID 11 (D): CA 53.383 53.383 52.692 0.691 RESID 11 (D): CB 39.829 39.829 43.634 -3.805 RESID 11 (D): H 9.038 9.038 8.359 0.679 RESID 12 (A): N 120.012 120.012 122.511 -2.499 RESID 12 (A): HA 4.467 4.467 4.650 -0.183 RESID 12 (A): C 175.669 175.669 175.146 0.523 RESID 12 (A): CA 50.240 50.240 49.958 0.282 RESID 12 (A): CB 17.910 17.910 18.632 -0.722 RESID 12 (A): H 7.944 7.944 7.955 -0.011 RESID 13 (P): HA 4.489 4.489 4.960 -0.471 RESID 13 (P): CA 61.325 61.325 61.821 -0.496 RESID 13 (P): CB 31.829 31.829 31.259 0.571 RESID 14 (P): HA 4.486 4.486 4.263 0.223 RESID 14 (P): C 175.966 175.966 176.468 -0.502 RESID 14 (P): CA 62.995 62.995 62.880 0.115 RESID 14 (P): CB 32.629 32.629 32.674 -0.045 RESID 15 (D): N 117.405 117.405 120.292 -2.887 RESID 15 (D): HA 4.558 4.558 4.392 0.166 RESID 15 (D): C 173.011 173.011 175.049 -2.038 RESID 15 (D): CA 54.230 54.230 53.807 0.423 RESID 15 (D): CB 41.322 41.322 41.195 0.127 RESID 15 (D): H 8.470 8.470 8.532 -0.062 RESID 16 (P): HA 5.352 5.352 4.755 0.597 RESID 16 (P): C 177.534 177.534 176.483 1.051 RESID 16 (P): CA 63.604 63.604 63.021 0.583 RESID 16 (P): CB 31.484 31.484 32.862 -1.378 RESID 17 (T): N 117.955 117.955 119.592 -1.637 RESID 17 (T): HA 4.563 4.563 4.540 0.023 RESID 17 (T): C 172.578 172.578 173.960 -1.382 RESID 17 (T): CA 61.093 61.093 61.371 -0.278 RESID 17 (T): CB 72.478 72.478 70.224 2.254 RESID 17 (T): H 9.415 9.415 8.606 0.809 RESID 18 (V): N 124.494 124.494 127.255 -2.761 RESID 18 (V): HA 4.372 4.372 4.295 0.077 RESID 18 (V): C 175.392 175.392 175.805 -0.413 RESID 18 (V): CA 62.850 62.850 62.525 0.325 RESID 18 (V): CB 32.074 32.074 31.488 0.586 RESID 18 (V): H 8.645 8.645 8.767 -0.122 RESID 19 (D): N 129.904 129.904 128.650 1.254 RESID 19 (D): HA 4.723 4.723 4.552 0.171 RESID 19 (D): C 175.427 175.427 175.973 -0.546 RESID 19 (D): CA 54.903 54.903 56.106 -1.203 RESID 19 (D): CB 44.271 44.271 42.548 1.723 RESID 19 (D): H 8.805 8.805 8.748 0.057 RESID 20 (Q): N 115.835 115.835 117.753 -1.918 RESID 20 (Q): HA 4.450 4.450 4.596 -0.146 RESID 20 (Q): C 173.593 173.593 173.873 -0.280 RESID 20 (Q): CA 55.945 55.945 55.102 0.843 RESID 20 (Q): CB 31.989 31.989 33.136 -1.147 RESID 20 (Q): H 7.431 7.431 7.594 -0.163 RESID 21 (V): N 122.956 122.956 122.247 0.709 RESID 21 (V): HA 4.719 4.719 4.221 0.498 RESID 21 (V): C 173.753 173.753 174.774 -1.021 RESID 21 (V): CA 61.319 61.319 61.856 -0.537 RESID 21 (V): CB 35.003 35.003 33.370 1.633 RESID 21 (V): H 8.317 8.317 8.416 -0.099 RESID 22 (D): N 129.722 129.722 127.096 2.626 RESID 22 (D): HA 4.754 4.754 5.010 -0.256 RESID 22 (D): C 176.114 176.114 175.831 0.283 RESID 22 (D): CA 53.639 53.639 52.259 1.380 RESID 22 (D): CB 41.377 41.377 44.572 -3.195 RESID 22 (D): H 8.778 8.778 8.506 0.272 RESID 23 (D): N 115.970 115.970 118.114 -2.144 RESID 23 (D): HA 4.634 4.634 4.387 0.247 RESID 23 (D): C 175.820 175.820 176.429 -0.609 RESID 23 (D): CA 56.327 56.327 57.085 -0.758 RESID 23 (D): CB 40.906 40.906 40.837 0.069 RESID 23 (D): H 8.049 8.049 8.632 -0.583 RESID 24 (T): N 97.756 97.756 106.329 -8.573 RESID 24 (T): HA 4.566 4.566 4.534 0.032 RESID 24 (T): C 174.274 174.274 173.186 1.088 RESID 24 (T): CA 59.595 59.595 60.827 -1.232 RESID 24 (T): CB 71.670 71.670 68.978 2.692 RESID 24 (T): H 7.392 7.392 7.815 -0.423 RESID 25 (S): N 116.249 116.249 116.208 0.041 RESID 25 (S): HA 5.440 5.440 5.483 -0.043 RESID 25 (S): C 171.891 171.891 172.351 -0.460 RESID 25 (S): CA 57.670 57.670 58.373 -0.703 RESID 25 (S): CB 67.439 67.439 66.317 1.122 RESID 25 (S): H 7.693 7.693 7.414 0.279 RESID 26 (I): N 118.594 118.594 123.399 -4.805 RESID 26 (I): HA 4.414 4.414 4.747 -0.333 RESID 26 (I): C 174.020 174.020 173.615 0.405 RESID 26 (I): CA 61.134 61.134 60.538 0.596 RESID 26 (I): CB 45.088 45.088 43.051 2.037 RESID 26 (I): H 8.141 8.141 8.679 -0.538 RESID 27 (V): N 126.778 126.778 125.088 1.690 RESID 27 (V): HA 4.973 4.973 5.125 -0.151 RESID 27 (V): C 175.692 175.692 174.633 1.059 RESID 27 (V): CA 61.449 61.449 60.797 0.652 RESID 27 (V): CB 33.813 33.813 34.024 -0.211 RESID 27 (V): H 8.642 8.642 8.697 -0.055 RESID 28 (V): N 127.624 127.624 123.490 4.134 RESID 28 (V): HA 4.860 4.860 5.004 -0.144 RESID 28 (V): C 173.467 173.467 173.778 -0.311 RESID 28 (V): CA 60.454 60.454 59.228 1.226 RESID 28 (V): CB 34.952 34.952 35.830 -0.878 RESID 28 (V): H 8.656 8.656 8.957 -0.300 RESID 29 (R): N 123.905 123.905 125.075 -1.170 RESID 29 (R): HA 4.717 4.717 4.916 -0.199 RESID 29 (R): C 174.147 174.147 175.204 -1.057 RESID 29 (R): CA 54.866 54.866 54.487 0.379 RESID 29 (R): CB 34.191 34.191 32.822 1.369 RESID 29 (R): H 9.075 9.075 8.462 0.613 RESID 30 (W): N 116.284 116.284 123.509 -7.225 RESID 30 (W): HA 4.846 4.846 5.112 -0.266 RESID 30 (W): C 174.778 174.778 175.424 -0.646 RESID 30 (W): CA 57.535 57.535 54.694 2.841 RESID 30 (W): CB 30.298 30.298 30.662 -0.364 RESID 30 (W): H 7.512 7.512 7.997 -0.485 RESID 31 (S): HA 4.747 4.747 4.645 0.102 RESID 31 (S): C 172.773 172.773 174.680 -1.907 RESID 31 (S): CA 57.875 57.875 56.528 1.347 RESID 31 (S): CB 64.093 64.093 63.194 0.899 RESID 32 (R): N 122.062 122.062 127.827 -5.765 RESID 32 (R): HA 4.879 4.879 4.622 0.257 RESID 32 (R): C 175.788 175.788 174.823 0.965 RESID 32 (R): CA 55.285 55.285 55.345 -0.060 RESID 32 (R): CB 31.420 31.420 28.585 2.835 RESID 32 (R): H 8.337 8.337 7.748 0.589 RESID 33 (P): HA 4.476 4.476 4.634 -0.158 RESID 33 (P): C 175.739 175.739 177.101 -1.362 RESID 33 (P): CA 62.966 62.966 62.404 0.562 RESID 33 (P): CB 32.975 32.975 32.339 0.636 RESID 34 (Q): N 122.510 122.510 120.276 2.234 RESID 34 (Q): HA 4.154 4.154 4.221 -0.067 RESID 34 (Q): C 177.396 177.396 175.843 1.553 RESID 34 (Q): CA 57.503 57.503 56.734 0.769 RESID 34 (Q): CB 29.646 29.646 28.660 0.987 RESID 34 (Q): H 10.310 10.310 8.647 1.663 RESID 35 (A): N 123.797 123.797 124.121 -0.324 RESID 35 (A): HA 4.478 4.478 4.409 0.069 RESID 35 (A): C 174.959 174.959 175.569 -0.610 RESID 35 (A): CA 50.867 50.867 50.400 0.467 RESID 35 (A): CB 19.170 19.170 18.691 0.479 RESID 35 (A): H 8.725 8.725 7.736 0.989 RESID 36 (P): HA 4.583 4.583 4.461 0.122 RESID 36 (P): C 175.555 175.555 175.857 -0.302 RESID 36 (P): CA 63.002 63.002 63.205 -0.203 RESID 36 (P): CB 29.975 29.975 31.321 -1.346 RESID 37 (I): N 114.656 114.656 118.926 -4.270 RESID 37 (I): HA 4.400 4.400 4.608 -0.208 RESID 37 (I): C 176.204 176.204 175.648 0.556 RESID 37 (I): CA 61.111 61.111 59.150 1.962 RESID 37 (I): CB 41.642 41.642 40.517 1.125 RESID 37 (I): H 7.946 7.946 7.905 0.041 RESID 38 (T): N 109.332 109.332 114.085 -4.753 RESID 38 (T): HA 4.576 4.576 4.987 -0.411 RESID 38 (T): C 175.325 175.325 175.541 -0.216 RESID 38 (T): CA 61.858 61.858 61.763 0.095 RESID 38 (T): CB 69.971 69.971 70.629 -0.658 RESID 38 (T): H 9.767 9.767 9.038 0.729 RESID 39 (G): N 109.326 109.326 109.482 -0.156 RESID 39 (G): C 169.390 169.390 171.802 -2.412 RESID 39 (G): CA 45.640 45.640 45.889 -0.249 RESID 39 (G): H 7.641 7.641 7.920 -0.279 RESID 40 (Y): N 113.638 113.638 118.366 -4.728 RESID 40 (Y): HA 5.352 5.352 5.676 -0.324 RESID 40 (Y): C 174.719 174.719 175.089 -0.370 RESID 40 (Y): CA 56.989 56.989 56.514 0.475 RESID 40 (Y): CB 43.319 43.319 42.876 0.443 RESID 40 (Y): H 8.470 8.470 8.854 -0.384 RESID 41 (R): N 125.140 125.140 122.302 2.838 RESID 41 (R): HA 5.282 5.282 5.298 -0.016 RESID 41 (R): C 173.714 173.714 175.096 -1.382 RESID 41 (R): CA 55.769 55.769 54.046 1.723 RESID 41 (R): CB 34.701 34.701 32.427 2.274 RESID 41 (R): H 9.148 9.148 8.976 0.172 RESID 42 (I): N 126.999 126.999 122.220 4.779 RESID 42 (I): HA 5.342 5.342 5.075 0.267 RESID 42 (I): C 174.706 174.706 174.895 -0.189 RESID 42 (I): CA 58.783 58.783 60.847 -2.064 RESID 42 (I): CB 40.394 40.394 40.699 -0.305 RESID 42 (I): H 9.237 9.237 8.860 0.377 RESID 43 (V): N 126.775 126.775 128.484 -1.709 RESID 43 (V): HA 5.348 5.348 4.789 0.559 RESID 43 (V): C 175.795 175.795 175.591 0.204 RESID 43 (V): CA 60.604 60.604 60.669 -0.065 RESID 43 (V): CB 35.179 35.179 32.536 2.643 RESID 43 (V): H 9.369 9.369 9.076 0.293 RESID 44 (Y): N 122.788 122.788 125.246 -2.458 RESID 44 (Y): HA 6.244 6.244 5.951 0.293 RESID 44 (Y): C 174.353 174.353 174.381 -0.028 RESID 44 (Y): CA 55.410 55.410 54.344 1.066 RESID 44 (Y): CB 43.350 43.350 40.206 3.144 RESID 44 (Y): H 9.253 9.253 8.818 0.435 RESID 45 (S): N 114.339 114.339 117.333 -2.994 RESID 45 (S): HA 5.208 5.208 5.058 0.150 RESID 45 (S): C 171.693 171.693 171.948 -0.255 RESID 45 (S): CA 55.870 55.870 54.183 1.687 RESID 45 (S): CB 65.646 65.646 65.536 0.110 RESID 45 (S): H 8.797 8.797 9.080 -0.283 RESID 46 (P): HA 4.386 4.386 4.888 -0.502 RESID 46 (P): C 177.666 177.666 176.787 0.879 RESID 46 (P): CA 62.692 62.692 61.767 0.925 RESID 46 (P): CB 32.017 32.017 32.138 -0.121 RESID 47 (S): N 118.732 118.732 119.780 -1.048 RESID 47 (S): HA 4.069 4.069 4.233 -0.164 RESID 47 (S): C 175.055 175.055 174.764 0.291 RESID 47 (S): CA 60.992 60.992 60.940 0.052 RESID 47 (S): CB 63.541 63.541 63.284 0.257 RESID 47 (S): H 8.648 8.648 8.489 0.159 RESID 48 (V): N 117.213 117.213 118.345 -1.132 RESID 48 (V): HA 4.082 4.082 4.204 -0.122 RESID 48 (V): C 175.456 175.456 175.103 0.353 RESID 48 (V): CA 62.987 62.987 62.340 0.647 RESID 48 (V): CB 32.869 32.869 32.594 0.275 RESID 48 (V): H 7.640 7.640 7.859 -0.219 RESID 49 (E): N 119.528 119.528 120.214 -0.686 RESID 49 (E): HA 4.148 4.148 4.336 -0.188 RESID 49 (E): C 176.081 176.081 176.487 -0.406 RESID 49 (E): CA 57.174 57.174 56.255 0.919 RESID 49 (E): CB 30.168 30.168 30.870 -0.703 RESID 49 (E): H 8.150 8.150 7.562 0.588 RESID 50 (G): N 108.013 108.013 109.142 -1.129 RESID 50 (G): C 173.617 173.617 173.634 -0.017 RESID 50 (G): CA 45.410 45.410 44.963 0.447 RESID 50 (G): H 8.144 8.144 8.440 -0.296 RESID 51 (S): N 115.893 115.893 117.361 -1.468 RESID 51 (S): HA 4.604 4.604 4.690 -0.086 RESID 51 (S): CA 58.145 58.145 57.837 0.308 RESID 51 (S): CB 64.429 64.429 63.156 1.274 RESID 51 (S): H 8.248 8.248 8.189 0.059 RESID 52 (S): HA 4.795 4.795 5.680 -0.885 RESID 52 (S): C 173.840 173.840 173.782 0.058 RESID 52 (S): CA 58.319 58.319 56.748 1.571 RESID 52 (S): CB 65.231 65.231 66.320 -1.089 RESID 53 (T): N 121.052 121.052 116.992 4.060 RESID 53 (T): HA 4.294 4.294 4.450 -0.156 RESID 53 (T): C 171.241 171.241 171.778 -0.537 RESID 53 (T): CA 62.799 62.799 61.686 1.113 RESID 53 (T): CB 70.995 70.995 72.421 -1.426 RESID 53 (T): H 8.344 8.344 8.460 -0.116 RESID 54 (E): N 125.190 125.190 126.431 -1.241 RESID 54 (E): HA 5.614 5.614 5.577 0.037 RESID 54 (E): C 175.175 175.175 175.393 -0.218 RESID 54 (E): CA 54.512 54.512 54.154 0.358 RESID 54 (E): CB 33.671 33.671 31.446 2.225 RESID 54 (E): H 8.458 8.458 8.518 -0.060 RESID 55 (L): N 125.745 125.745 126.631 -0.886 RESID 55 (L): HA 4.855 4.855 4.712 0.143 RESID 55 (L): C 175.121 175.121 174.802 0.319 RESID 55 (L): CA 54.006 54.006 53.848 0.158 RESID 55 (L): CB 45.736 45.736 44.907 0.829 RESID 55 (L): H 9.755 9.755 8.548 1.207 RESID 56 (N): N 120.517 120.517 119.871 0.646 RESID 56 (N): HA 5.564 5.564 5.950 -0.386 RESID 56 (N): C 174.180 174.180 174.245 -0.065 RESID 56 (N): CA 53.275 53.275 52.185 1.090 RESID 56 (N): CB 41.451 41.451 39.677 1.774 RESID 56 (N): H 8.727 8.727 8.482 0.245 RESID 57 (L): N 123.534 123.534 125.890 -2.356 RESID 57 (L): HA 5.135 5.135 5.091 0.044 RESID 57 (L): C 174.960 174.960 174.932 0.028 RESID 57 (L): CA 52.125 52.125 51.713 0.412 RESID 57 (L): CB 44.808 44.808 44.823 -0.015 RESID 57 (L): H 9.075 9.075 8.758 0.317 RESID 58 (P): HA 5.055 5.055 4.606 0.449 RESID 58 (P): C 176.897 176.897 178.356 -1.459 RESID 58 (P): CA 62.590 62.590 62.485 0.105 RESID 58 (P): CB 33.867 33.867 32.237 1.630 RESID 59 (E): N 117.522 117.522 119.972 -2.450 RESID 59 (E): HA 3.981 3.981 4.144 -0.163 RESID 59 (E): C 175.246 175.246 176.672 -1.426 RESID 59 (E): CA 58.905 58.905 59.736 -0.831 RESID 59 (E): CB 28.924 28.924 28.860 0.064 RESID 59 (E): H 8.905 8.905 8.676 0.229 RESID 60 (T): N 106.153 106.153 111.689 -5.536 RESID 60 (T): HA 4.155 4.155 4.403 -0.248 RESID 60 (T): C 175.087 175.087 173.214 1.873 RESID 60 (T): CA 61.646 61.646 60.572 1.074 RESID 60 (T): CB 69.638 69.638 68.093 1.545 RESID 60 (T): H 7.056 7.056 7.837 -0.781 RESID 61 (A): N 125.590 125.590 123.243 2.347 RESID 61 (A): HA 4.350 4.350 4.316 0.034 RESID 61 (A): C 176.988 176.988 175.868 1.120 RESID 61 (A): CA 53.470 53.470 51.417 2.053 RESID 61 (A): CB 21.224 21.224 20.407 0.817 RESID 61 (A): H 7.808 7.808 8.199 -0.391 RESID 62 (N): HA 3.663 3.663 3.653 0.010 RESID 62 (N): C 171.666 171.666 172.526 -0.860 RESID 62 (N): CA 52.178 52.178 52.288 -0.110 RESID 62 (N): CB 39.676 39.676 40.100 -0.424 RESID 63 (S): N 109.802 109.802 113.859 -4.057 RESID 63 (S): HA 4.341 4.341 4.493 -0.152 RESID 63 (S): C 172.378 172.378 172.381 -0.003 RESID 63 (S): CA 56.541 56.541 57.246 -0.705 RESID 63 (S): CB 65.498 65.498 64.919 0.579 RESID 63 (S): H 6.764 6.764 6.720 0.044 RESID 64 (V): N 117.873 117.873 121.830 -3.957 RESID 64 (V): HA 4.440 4.440 4.474 -0.034 RESID 64 (V): C 171.395 171.395 174.482 -3.087 RESID 64 (V): CA 60.744 60.744 59.290 1.454 RESID 64 (V): CB 35.091 35.091 34.765 0.326 RESID 64 (V): H 8.793 8.793 8.730 0.063 RESID 65 (T): N 123.328 123.328 124.188 -0.860 RESID 65 (T): HA 4.703 4.703 4.626 0.077 RESID 65 (T): C 173.608 173.608 174.349 -0.741 RESID 65 (T): CA 62.094 62.094 62.411 -0.317 RESID 65 (T): CB 69.754 69.754 68.283 1.471 RESID 65 (T): H 8.377 8.377 8.629 -0.252 RESID 66 (L): N 130.029 130.029 127.726 2.303 RESID 66 (L): HA 4.351 4.351 4.183 0.168 RESID 66 (L): C 174.738 174.738 176.440 -1.702 RESID 66 (L): CA 53.558 53.558 54.476 -0.918 RESID 66 (L): CB 41.206 41.206 41.358 -0.151 RESID 66 (L): H 9.232 9.232 8.717 0.515 RESID 67 (S): N 117.107 117.107 115.166 1.941 RESID 67 (S): HA 4.936 4.936 5.287 -0.351 RESID 67 (S): C 172.509 172.509 174.200 -1.691 RESID 67 (S): CA 57.340 57.340 56.713 0.627 RESID 67 (S): CB 66.115 66.115 66.571 -0.456 RESID 67 (S): H 8.174 8.174 8.276 -0.102 RESID 68 (D): N 116.924 116.924 119.074 -2.150 RESID 68 (D): HA 4.354 4.354 4.256 0.098 RESID 68 (D): C 175.654 175.654 174.902 0.752 RESID 68 (D): CA 55.602 55.602 55.386 0.216 RESID 68 (D): CB 39.714 39.714 40.422 -0.708 RESID 68 (D): H 9.003 9.003 8.443 0.560 RESID 69 (L): N 116.713 116.713 116.029 0.684 RESID 69 (L): HA 4.336 4.336 4.448 -0.112 RESID 69 (L): C 175.793 175.793 176.673 -0.880 RESID 69 (L): CA 53.547 53.547 54.620 -1.073 RESID 69 (L): CB 41.034 41.034 42.761 -1.728 RESID 69 (L): H 8.605 8.605 7.539 1.066 RESID 70 (Q): N 118.301 118.301 118.729 -0.428 RESID 70 (Q): HA 4.766 4.766 4.860 -0.094 RESID 70 (Q): C 174.178 174.178 173.686 0.492 RESID 70 (Q): CA 52.948 52.948 52.138 0.810 RESID 70 (Q): CB 30.626 30.626 31.640 -1.014 RESID 70 (Q): H 8.288 8.288 8.401 -0.113 RESID 71 (P): HA 5.252 5.252 4.185 1.067 RESID 71 (P): C 177.837 177.837 177.419 0.418 RESID 71 (P): CA 63.098 63.098 63.690 -0.591 RESID 71 (P): CB 33.393 33.393 31.723 1.670 RESID 72 (G): N 111.077 111.077 111.362 -0.285 RESID 72 (G): C 174.621 174.621 173.473 1.148 RESID 72 (G): CA 47.226 47.226 45.291 1.935 RESID 72 (G): H 7.348 7.348 8.471 -1.123 RESID 73 (V): N 120.434 120.434 118.639 1.795 RESID 73 (V): HA 4.112 4.112 4.395 -0.283 RESID 73 (V): C 173.963 173.963 174.644 -0.681 RESID 73 (V): CA 61.694 61.694 60.467 1.227 RESID 73 (V): CB 35.423 35.423 35.520 -0.097 RESID 73 (V): H 7.670 7.670 8.187 -0.517 RESID 74 (Q): N 123.606 123.606 124.316 -0.710 RESID 74 (Q): HA 4.207 4.207 4.464 -0.257 RESID 74 (Q): C 174.283 174.283 174.893 -0.610 RESID 74 (Q): CA 56.505 56.505 55.589 0.916 RESID 74 (Q): CB 30.475 30.475 28.509 1.966 RESID 74 (Q): H 8.263 8.263 8.718 -0.455 RESID 75 (Y): N 127.153 127.153 128.560 -1.407 RESID 75 (Y): HA 4.740 4.740 4.789 -0.049 RESID 75 (Y): C 174.412 174.412 174.763 -0.351 RESID 75 (Y): CA 59.183 59.183 57.710 1.473 RESID 75 (Y): CB 40.881 40.881 40.131 0.750 RESID 75 (Y): H 8.916 8.916 9.053 -0.137 RESID 76 (N): N 120.363 120.363 124.380 -4.017 RESID 76 (N): HA 5.193 5.193 5.052 0.141 RESID 76 (N): C 174.903 174.903 174.274 0.629 RESID 76 (N): CA 52.839 52.839 53.492 -0.653 RESID 76 (N): CB 40.339 40.339 39.349 0.990 RESID 76 (N): H 9.014 9.014 8.809 0.205 RESID 77 (I): N 127.376 127.376 127.847 -0.471 RESID 77 (I): HA 4.648 4.648 4.418 0.230 RESID 77 (I): C 173.510 173.510 175.119 -1.609 RESID 77 (I): CA 61.356 61.356 61.181 0.175 RESID 77 (I): CB 40.911 40.911 37.888 3.023 RESID 77 (I): H 9.466 9.466 9.017 0.449 RESID 78 (T): N 124.282 124.282 126.815 -2.533 RESID 78 (T): HA 5.117 5.117 5.437 -0.320 RESID 78 (T): C 173.140 173.140 173.676 -0.536 RESID 78 (T): CA 61.961 61.961 60.973 0.988 RESID 78 (T): CB 70.244 70.244 69.854 0.390 RESID 78 (T): H 9.535 9.535 8.839 0.696 RESID 79 (I): N 125.033 125.033 125.944 -0.911 RESID 79 (I): HA 4.591 4.591 4.208 0.383 RESID 79 (I): C 173.827 173.827 174.845 -1.018 RESID 79 (I): CA 60.748 60.748 58.208 2.540 RESID 79 (I): CB 41.270 41.270 38.252 3.018 RESID 79 (I): H 8.974 8.974 8.341 0.633 RESID 80 (Y): N 122.647 122.647 124.511 -1.864 RESID 80 (Y): HA 4.519 4.519 4.575 -0.056 RESID 80 (Y): C 177.072 177.072 174.039 3.033 RESID 80 (Y): CA 56.401 56.401 55.935 0.466 RESID 80 (Y): CB 40.900 40.900 40.230 0.671 RESID 80 (Y): H 9.137 9.137 8.893 0.244 RESID 81 (A): N 124.412 124.412 127.570 -3.158 RESID 81 (A): HA 4.753 4.753 3.568 1.185 RESID 81 (A): C 175.811 175.811 174.907 0.904 RESID 81 (A): CA 51.657 51.657 50.770 0.887 RESID 81 (A): CB 21.316 21.316 19.254 2.062 RESID 81 (A): H 8.764 8.764 8.702 0.062 RESID 82 (V): N 120.278 120.278 124.664 -4.386 RESID 82 (V): HA 4.613 4.613 4.411 0.202 RESID 82 (V): C 174.662 174.662 173.965 0.697 RESID 82 (V): CA 61.179 61.179 60.187 0.992 RESID 82 (V): CB 34.671 34.671 35.596 -0.925 RESID 82 (V): H 8.276 8.276 8.447 -0.171 RESID 83 (E): N 127.125 127.125 127.048 0.077 RESID 83 (E): HA 4.537 4.537 4.942 -0.405 RESID 83 (E): C 175.133 175.133 177.687 -2.554 RESID 83 (E): CA 56.000 56.000 54.328 1.672 RESID 83 (E): CB 31.716 31.716 31.506 0.210 RESID 83 (E): H 8.849 8.849 8.629 0.220 RESID 84 (E): N 125.009 125.009 121.357 3.652 RESID 84 (E): HA 3.682 3.682 3.964 -0.282 RESID 84 (E): C 174.988 174.988 177.111 -2.123 RESID 84 (E): CA 59.362 59.362 59.744 -0.382 RESID 84 (E): CB 27.722 27.722 29.488 -1.766 RESID 84 (E): H 8.952 8.952 9.019 -0.067 RESID 85 (N): N 119.010 119.010 115.095 3.915 RESID 85 (N): HA 4.706 4.706 4.863 -0.157 RESID 85 (N): C 174.499 174.499 173.797 0.702 RESID 85 (N): CA 53.953 53.953 53.218 0.735 RESID 85 (N): CB 39.030 39.030 39.664 -0.634 RESID 85 (N): H 8.412 8.412 8.506 -0.094 RESID 86 (Q): N 119.080 119.080 118.878 0.202 RESID 86 (Q): HA 4.604 4.604 4.620 -0.016 RESID 86 (Q): C 174.270 174.270 173.700 0.570 RESID 86 (Q): CA 55.292 55.292 54.792 0.500 RESID 86 (Q): CB 32.011 32.011 33.213 -1.202 RESID 86 (Q): H 8.086 8.086 7.695 0.391 RESID 87 (E): N 120.589 120.589 119.615 0.974 RESID 87 (E): HA 5.214 5.214 4.566 0.648 RESID 87 (E): C 176.092 176.092 175.500 0.592 RESID 87 (E): CA 54.722 54.722 55.509 -0.787 RESID 87 (E): CB 33.715 33.715 31.953 1.762 RESID 87 (E): H 8.498 8.498 8.663 -0.165 RESID 88 (S): N 116.013 116.013 120.920 -4.907 RESID 88 (S): HA 4.547 4.547 4.550 -0.003 RESID 88 (S): C 175.202 175.202 175.344 -0.142 RESID 88 (S): CA 58.211 58.211 58.314 -0.103 RESID 88 (S): CB 66.959 66.959 64.024 2.935 RESID 88 (S): H 8.954 8.954 8.874 0.080 RESID 89 (T): N 114.798 114.798 113.757 1.041 RESID 89 (T): HA 4.520 4.520 4.393 0.127 RESID 89 (T): C 173.754 173.754 173.193 0.561 RESID 89 (T): CA 61.673 61.673 61.318 0.355 RESID 89 (T): CB 69.286 69.286 68.239 1.047 RESID 89 (T): H 8.559 8.559 8.381 0.178 RESID 90 (P): HA 4.155 4.155 4.921 -0.766 RESID 90 (P): C 177.970 177.970 176.568 1.402 RESID 90 (P): CA 62.725 62.725 61.340 1.385 RESID 90 (P): CB 32.403 32.403 32.789 -0.386 RESID 91 (V): N 120.679 120.679 123.925 -3.246 RESID 91 (V): HA 4.277 4.277 4.007 0.270 RESID 91 (V): C 173.958 173.958 174.929 -0.971 RESID 91 (V): CA 61.598 61.598 62.462 -0.864 RESID 91 (V): CB 33.947 33.947 32.922 1.025 RESID 91 (V): H 8.189 8.189 8.465 -0.276 RESID 92 (V): N 125.593 125.593 127.438 -1.845 RESID 92 (V): HA 5.007 5.007 4.621 0.386 RESID 92 (V): C 176.045 176.045 175.279 0.766 RESID 92 (V): CA 61.361 61.361 60.840 0.521 RESID 92 (V): CB 34.134 34.134 31.920 2.214 RESID 92 (V): H 8.300 8.300 8.458 -0.158 RESID 93 (I): N 127.733 127.733 124.356 3.377 RESID 93 (I): HA 4.416 4.416 4.698 -0.282 RESID 93 (I): C 174.071 174.071 174.624 -0.553 RESID 93 (I): CA 59.838 59.838 59.920 -0.082 RESID 93 (I): CB 42.232 42.232 39.279 2.953 RESID 93 (I): H 9.471 9.471 9.005 0.466 RESID 94 (Q): N 123.610 123.610 127.057 -3.447 RESID 94 (Q): HA 5.541 5.541 4.979 0.562 RESID 94 (Q): C 175.328 175.328 175.318 0.010 RESID 94 (Q): CA 54.582 54.582 54.581 0.000 RESID 94 (Q): CB 32.029 32.029 29.442 2.587 RESID 94 (Q): H 8.522 8.522 8.698 -0.176 RESID 95 (Q): N 123.044 123.044 124.416 -1.372 RESID 95 (Q): HA 4.510 4.510 4.631 -0.121 RESID 95 (Q): C 173.530 173.530 174.408 -0.878 RESID 95 (Q): CA 54.922 54.922 54.213 0.709 RESID 95 (Q): CB 32.523 32.523 32.551 -0.028 RESID 95 (Q): H 8.893 8.893 8.925 -0.032 RESID 96 (E): N 128.881 128.881 126.648 2.233 RESID 96 (E): HA 5.743 5.743 4.873 0.870 RESID 96 (E): C 178.926 178.926 176.766 2.160 RESID 96 (E): CA 54.819 54.819 55.227 -0.408 RESID 96 (E): CB 31.525 31.525 30.716 0.809 RESID 96 (E): H 8.913 8.913 8.772 0.141 RESID 97 (T): N 116.022 116.022 120.414 -4.392 RESID 97 (T): HA 4.344 4.344 4.288 0.056 RESID 97 (T): C 176.660 176.660 175.755 0.905 RESID 97 (T): CA 61.453 61.453 63.502 -2.049 RESID 97 (T): CB 69.742 69.742 69.205 0.537 RESID 97 (T): H 8.740 8.740 8.817 -0.077 RESID 98 (T): N 110.068 110.068 121.758 -11.690 RESID 98 (T): HA 4.270 4.270 4.223 0.047 RESID 98 (T): C 173.859 173.859 175.428 -1.569 RESID 98 (T): CA 62.659 62.659 65.149 -2.490 RESID 98 (T): CB 69.654 69.654 69.020 0.634 RESID 98 (T): H 7.287 7.287 8.527 -1.240 RESID 99 (G): N 103.540 103.540 109.521 -5.981 RESID 99 (G): C 174.225 174.225 174.060 0.165 RESID 99 (G): CA 44.955 44.955 45.747 -0.792 RESID 99 (G): H 8.033 8.033 8.140 -0.107 RESID 100 (T): N 114.887 114.887 120.100 -5.213 RESID 100 (T): HA 4.623 4.623 4.580 0.043 RESID 100 (T): C 172.336 172.336 172.542 -0.206 RESID 100 (T): CA 59.775 59.775 60.990 -1.215 RESID 100 (T): CB 70.644 70.644 69.083 1.561 RESID 100 (T): H 8.055 8.055 8.093 -0.038 RESID 101 (P): HA 4.499 4.499 4.374 0.125 RESID 101 (P): C 177.344 177.344 177.283 0.061 RESID 101 (P): CA 63.108 63.108 62.792 0.316 RESID 101 (P): CB 32.286 32.286 32.329 -0.043 RESID 102 (R): N 122.476 122.476 126.545 -4.069 RESID 102 (R): HA 4.314 4.314 4.404 -0.090 RESID 102 (R): C 176.790 176.790 176.286 0.504 RESID 102 (R): CA 56.404 56.404 55.288 1.116 RESID 102 (R): CB 31.265 31.265 28.016 3.249 RESID 102 (R): H 8.771 8.771 8.750 0.021 RESID 103 (S): HA 4.523 4.523 4.311 0.212 RESID 103 (S): CA 58.311 58.311 60.710 -2.399 RESID 103 (S): CB 64.168 64.168 63.673 0.495 RESID 104 (D): N 122.461 122.461 118.577 3.884 RESID 104 (D): HA 4.648 4.648 4.766 -0.118 RESID 104 (D): CA 54.566 54.566 54.179 0.387 RESID 104 (D): CB 41.383 41.383 42.064 -0.681 RESID 104 (D): H 8.418 8.418 8.019 0.399 RESID 105 (G): N 109.250 109.250 108.869 0.381 RESID 105 (G): C 173.987 173.987 174.209 -0.222 RESID 105 (G): CA 45.773 45.773 45.755 0.018 RESID 105 (G): H 8.390 8.390 8.747 -0.357 N HA C CA CB H RESID 7 (T): ----- 0.097 ----- -1.130 1.338 ----- RESID 8 (T): 2.684 0.162 -0.640 -0.843 1.679 0.185 RESID 9 (A): 1.834 -0.419 -0.202 1.978 -0.694 0.883 RESID 10 (P): ----- -0.240 -0.463 0.414 -1.287 ----- RESID 11 (D): -3.484 -0.409 -1.721 0.691 -3.805 0.679 RESID 12 (A): -2.499 -0.183 0.523 0.282 -0.722 -0.011 RESID 13 (P): ----- -0.471 ----- -0.496 0.571 ----- RESID 14 (P): ----- 0.223 -0.502 0.115 -0.045 ----- RESID 15 (D): -2.887 0.166 -2.038 0.423 0.127 -0.062 RESID 16 (P): ----- 0.597 1.051 0.583 -1.378 ----- RESID 17 (T): -1.637 0.023 -1.382 -0.278 2.254 0.809 RESID 18 (V): -2.761 0.077 -0.413 0.325 0.586 -0.122 RESID 19 (D): 1.254 0.171 -0.546 -1.203 1.723 0.057 RESID 20 (Q): -1.918 -0.146 -0.280 0.843 -1.147 -0.163 RESID 21 (V): 0.709 0.498 -1.021 -0.537 1.633 -0.099 RESID 22 (D): 2.626 -0.256 0.283 1.380 -3.195 0.272 RESID 23 (D): -2.144 0.247 -0.609 -0.758 0.069 -0.583 RESID 24 (T): -8.573 0.032 1.088 -1.232 2.692 -0.423 RESID 25 (S): 0.041 -0.043 -0.460 -0.703 1.122 0.279 RESID 26 (I): -4.805 -0.333 0.405 0.596 2.037 -0.538 RESID 27 (V): 1.690 -0.151 1.059 0.652 -0.211 -0.055 RESID 28 (V): 4.134 -0.144 -0.311 1.226 -0.878 -0.300 RESID 29 (R): -1.170 -0.199 -1.057 0.379 1.369 0.613 RESID 30 (W): -7.225 -0.266 -0.646 2.841 -0.364 -0.485 RESID 31 (S): ----- 0.102 -1.907 1.347 0.899 ----- RESID 32 (R): -5.765 0.257 0.965 -0.060 2.835 0.589 RESID 33 (P): ----- -0.158 -1.362 0.562 0.636 ----- RESID 34 (Q): 2.234 -0.067 1.553 0.769 0.987 1.663 RESID 35 (A): -0.324 0.069 -0.610 0.467 0.479 0.989 RESID 36 (P): ----- 0.122 -0.302 -0.203 -1.346 ----- RESID 37 (I): -4.270 -0.208 0.556 1.962 1.125 0.041 RESID 38 (T): -4.753 -0.411 -0.216 0.095 -0.658 0.729 RESID 39 (G): -0.156 ----- -2.412 -0.249 ----- -0.279 RESID 40 (Y): -4.728 -0.324 -0.370 0.475 0.443 -0.384 RESID 41 (R): 2.838 -0.016 -1.382 1.723 2.274 0.172 RESID 42 (I): 4.779 0.267 -0.189 -2.064 -0.305 0.377 RESID 43 (V): -1.709 0.559 0.204 -0.065 2.643 0.293 RESID 44 (Y): -2.458 0.293 -0.028 1.066 3.144 0.435 RESID 45 (S): -2.994 0.150 -0.255 1.687 0.110 -0.283 RESID 46 (P): ----- -0.502 0.879 0.925 -0.121 ----- RESID 47 (S): -1.048 -0.164 0.291 0.052 0.257 0.159 RESID 48 (V): -1.132 -0.122 0.353 0.647 0.275 -0.219 RESID 49 (E): -0.686 -0.188 -0.406 0.919 -0.703 0.588 RESID 50 (G): -1.129 ----- -0.017 0.447 ----- -0.296 RESID 51 (S): -1.468 -0.086 ----- 0.308 1.274 0.059 RESID 52 (S): ----- -0.885 0.058 1.571 -1.089 ----- RESID 53 (T): 4.060 -0.156 -0.537 1.113 -1.426 -0.116 RESID 54 (E): -1.241 0.037 -0.218 0.358 2.225 -0.060 RESID 55 (L): -0.886 0.143 0.319 0.158 0.829 1.207 RESID 56 (N): 0.646 -0.386 -0.065 1.090 1.774 0.245 RESID 57 (L): -2.356 0.044 0.028 0.412 -0.015 0.317 RESID 58 (P): ----- 0.449 -1.459 0.105 1.630 ----- RESID 59 (E): -2.450 -0.163 -1.426 -0.831 0.064 0.229 RESID 60 (T): -5.536 -0.248 1.873 1.074 1.545 -0.781 RESID 61 (A): 2.347 0.034 1.120 2.053 0.817 -0.391 RESID 62 (N): ----- 0.010 -0.860 -0.110 -0.424 ----- RESID 63 (S): -4.057 -0.152 -0.003 -0.705 0.579 0.044 RESID 64 (V): -3.957 -0.034 -3.087 1.454 0.326 0.063 RESID 65 (T): -0.860 0.077 -0.741 -0.317 1.471 -0.252 RESID 66 (L): 2.303 0.168 -1.702 -0.918 -0.151 0.515 RESID 67 (S): 1.941 -0.351 -1.691 0.627 -0.456 -0.102 RESID 68 (D): -2.150 0.098 0.752 0.216 -0.708 0.560 RESID 69 (L): 0.684 -0.112 -0.880 -1.073 -1.728 1.066 RESID 70 (Q): -0.428 -0.094 0.492 0.810 -1.014 -0.113 RESID 71 (P): ----- 1.067 0.418 -0.591 1.670 ----- RESID 72 (G): -0.285 ----- 1.148 1.935 ----- -1.123 RESID 73 (V): 1.795 -0.283 -0.681 1.227 -0.097 -0.517 RESID 74 (Q): -0.710 -0.257 -0.610 0.916 1.966 -0.455 RESID 75 (Y): -1.407 -0.049 -0.351 1.473 0.750 -0.137 RESID 76 (N): -4.017 0.141 0.629 -0.653 0.990 0.205 RESID 77 (I): -0.471 0.230 -1.609 0.175 3.023 0.449 RESID 78 (T): -2.533 -0.320 -0.536 0.988 0.390 0.696 RESID 79 (I): -0.911 0.383 -1.018 2.540 3.018 0.633 RESID 80 (Y): -1.864 -0.056 3.033 0.466 0.671 0.244 RESID 81 (A): -3.158 1.185 0.904 0.887 2.062 0.062 RESID 82 (V): -4.386 0.202 0.697 0.992 -0.925 -0.171 RESID 83 (E): 0.077 -0.405 -2.554 1.672 0.210 0.220 RESID 84 (E): 3.652 -0.282 -2.123 -0.382 -1.766 -0.067 RESID 85 (N): 3.915 -0.157 0.702 0.735 -0.634 -0.094 RESID 86 (Q): 0.202 -0.016 0.570 0.500 -1.202 0.391 RESID 87 (E): 0.974 0.648 0.592 -0.787 1.762 -0.165 RESID 88 (S): -4.907 -0.003 -0.142 -0.103 2.935 0.080 RESID 89 (T): 1.041 0.127 0.561 0.355 1.047 0.178 RESID 90 (P): ----- -0.766 1.402 1.385 -0.386 ----- RESID 91 (V): -3.246 0.270 -0.971 -0.864 1.025 -0.276 RESID 92 (V): -1.845 0.386 0.766 0.521 2.214 -0.158 RESID 93 (I): 3.377 -0.282 -0.553 -0.082 2.953 0.466 RESID 94 (Q): -3.447 0.562 0.010 0.000 2.587 -0.176 RESID 95 (Q): -1.372 -0.121 -0.878 0.709 -0.028 -0.032 RESID 96 (E): 2.233 0.870 2.160 -0.408 0.809 0.141 RESID 97 (T): -4.392 0.056 0.905 -2.049 0.537 -0.077 RESID 98 (T): -11.690 0.047 -1.569 -2.490 0.634 -1.240 RESID 99 (G): -5.981 ----- 0.165 -0.792 ----- -0.107 RESID 100 (T): -5.213 0.043 -0.206 -1.215 1.561 -0.038 RESID 101 (P): ----- 0.125 0.061 0.316 -0.043 ----- RESID 102 (R): -4.069 -0.090 0.504 1.116 3.249 0.021 RESID 103 (S): ----- 0.212 ----- -2.399 0.495 ----- RESID 104 (D): 3.884 -0.118 ----- 0.387 -0.681 0.399 RESID 105 (G): 0.381 ----- -0.222 0.018 ----- -0.357 DATA CS_STAT_INFO N RMS: 3.325 ppm Count: 83 Average Difference: 1.244 +/- 3.102 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 105 Average Difference: -0.003 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 1.065 ppm Count: 94 Average Difference: 0.206 +/- 1.051 ppm DATA CS_STAT_INFO CA RMS: 1.059 ppm Count: 100 Average Difference: -0.317 +/- 1.016 ppm DATA CS_STAT_INFO CB RMS: 1.496 ppm Count: 95 Average Difference: -0.550 +/- 1.399 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 83 Average Difference: -0.084 +/- 0.477 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.623 4.623 4.470 0.153 RESID 3 (H): CA 56.936 56.936 58.182 -1.246 RESID 3 (H): CB 31.271 31.271 30.256 1.015 RESID 7 (T): HA 4.470 4.470 4.105 0.365 RESID 7 (T): CA 61.923 61.923 62.882 -0.959 RESID 7 (T): CB 70.142 70.142 67.557 2.585 RESID 8 (T): N 116.706 116.706 117.657 -0.951 RESID 8 (T): HA 4.371 4.371 4.141 0.230 RESID 8 (T): C 173.590 173.590 175.030 -1.440 RESID 8 (T): CA 61.606 61.606 64.007 -2.401 RESID 8 (T): CB 70.303 70.303 68.961 1.342 RESID 8 (T): H 8.238 8.238 8.059 0.179 RESID 9 (A): N 127.030 127.030 127.697 -0.667 RESID 9 (A): HA 4.293 4.293 4.086 0.207 RESID 9 (A): C 175.005 175.005 174.998 0.007 RESID 9 (A): CA 50.813 50.813 51.648 -0.835 RESID 9 (A): CB 18.430 18.430 17.844 0.586 RESID 9 (A): H 8.220 8.220 8.521 -0.301 RESID 10 (P): HA 4.329 4.329 4.433 -0.104 RESID 10 (P): C 175.138 175.138 175.974 -0.836 RESID 10 (P): CA 62.797 62.797 62.370 0.427 RESID 10 (P): CB 31.837 31.837 32.518 -0.681 RESID 11 (D): N 116.244 116.244 120.190 -3.946 RESID 11 (D): HA 4.410 4.410 4.611 -0.201 RESID 11 (D): C 174.009 174.009 175.559 -1.550 RESID 11 (D): CA 53.383 53.383 54.182 -0.799 RESID 11 (D): CB 39.829 39.829 41.978 -2.149 RESID 11 (D): H 9.038 9.038 8.374 0.664 RESID 12 (A): N 120.012 120.012 123.394 -3.382 RESID 12 (A): HA 4.467 4.467 4.619 -0.152 RESID 12 (A): C 175.669 175.669 175.170 0.499 RESID 12 (A): CA 50.240 50.240 49.609 0.631 RESID 12 (A): CB 17.910 17.910 18.822 -0.912 RESID 12 (A): H 7.944 7.944 8.413 -0.469 RESID 13 (P): HA 4.489 4.489 5.108 -0.619 RESID 13 (P): CA 61.325 61.325 61.574 -0.249 RESID 13 (P): CB 31.829 31.829 31.293 0.536 RESID 14 (P): HA 4.486 4.486 4.283 0.203 RESID 14 (P): C 175.966 175.966 176.710 -0.744 RESID 14 (P): CA 62.995 62.995 62.947 0.048 RESID 14 (P): CB 32.629 32.629 32.213 0.416 RESID 15 (D): N 117.405 117.405 121.919 -4.514 RESID 15 (D): HA 4.558 4.558 4.404 0.154 RESID 15 (D): C 173.011 173.011 174.967 -1.956 RESID 15 (D): CA 54.230 54.230 54.537 -0.307 RESID 15 (D): CB 41.322 41.322 40.536 0.786 RESID 15 (D): H 8.470 8.470 8.489 -0.019 RESID 16 (P): HA 5.352 5.352 4.688 0.664 RESID 16 (P): C 177.534 177.534 176.483 1.051 RESID 16 (P): CA 63.604 63.604 63.350 0.254 RESID 16 (P): CB 31.484 31.484 32.775 -1.291 RESID 17 (T): N 117.955 117.955 118.095 -0.140 RESID 17 (T): HA 4.563 4.563 4.612 -0.049 RESID 17 (T): C 172.578 172.578 174.182 -1.604 RESID 17 (T): CA 61.093 61.093 61.472 -0.379 RESID 17 (T): CB 72.478 72.478 70.886 1.592 RESID 17 (T): H 9.415 9.415 8.653 0.762 RESID 18 (V): N 124.494 124.494 128.147 -3.653 RESID 18 (V): HA 4.372 4.372 4.097 0.275 RESID 18 (V): C 175.392 175.392 175.768 -0.376 RESID 18 (V): CA 62.850 62.850 63.245 -0.395 RESID 18 (V): CB 32.074 32.074 32.160 -0.086 RESID 18 (V): H 8.645 8.645 8.809 -0.164 RESID 19 (D): N 129.904 129.904 128.054 1.850 RESID 19 (D): HA 4.723 4.723 4.567 0.155 RESID 19 (D): C 175.427 175.427 175.662 -0.235 RESID 19 (D): CA 54.903 54.903 55.740 -0.837 RESID 19 (D): CB 44.271 44.271 41.958 2.313 RESID 19 (D): H 8.805 8.805 8.532 0.273 RESID 20 (Q): N 115.835 115.835 117.948 -2.113 RESID 20 (Q): HA 4.450 4.450 4.595 -0.145 RESID 20 (Q): C 173.593 173.593 173.920 -0.327 RESID 20 (Q): CA 55.945 55.945 54.752 1.193 RESID 20 (Q): CB 31.989 31.989 33.237 -1.248 RESID 20 (Q): H 7.431 7.431 7.579 -0.148 RESID 21 (V): N 122.956 122.956 123.985 -1.029 RESID 21 (V): HA 4.719 4.719 4.252 0.467 RESID 21 (V): C 173.753 173.753 174.494 -0.741 RESID 21 (V): CA 61.319 61.319 61.609 -0.290 RESID 21 (V): CB 35.003 35.003 33.264 1.739 RESID 21 (V): H 8.317 8.317 8.490 -0.173 RESID 22 (D): N 129.722 129.722 125.898 3.824 RESID 22 (D): HA 4.754 4.754 5.060 -0.306 RESID 22 (D): C 176.114 176.114 175.601 0.513 RESID 22 (D): CA 53.639 53.639 52.692 0.947 RESID 22 (D): CB 41.377 41.377 44.271 -2.894 RESID 22 (D): H 8.778 8.778 8.434 0.344 RESID 23 (D): N 115.970 115.970 116.933 -0.963 RESID 23 (D): HA 4.634 4.634 4.453 0.181 RESID 23 (D): C 175.820 175.820 175.778 0.042 RESID 23 (D): CA 56.327 56.327 57.113 -0.786 RESID 23 (D): CB 40.906 40.906 41.295 -0.389 RESID 23 (D): H 8.049 8.049 8.702 -0.653 RESID 24 (T): N 97.756 97.756 105.597 -7.841 RESID 24 (T): HA 4.566 4.566 4.513 0.053 RESID 24 (T): C 174.274 174.274 172.689 1.585 RESID 24 (T): CA 59.595 59.595 60.040 -0.445 RESID 24 (T): CB 71.670 71.670 69.191 2.479 RESID 24 (T): H 7.392 7.392 7.769 -0.377 RESID 25 (S): N 116.249 116.249 114.708 1.541 RESID 25 (S): HA 5.440 5.440 5.370 0.070 RESID 25 (S): C 171.891 171.891 172.331 -0.440 RESID 25 (S): CA 57.670 57.670 57.892 -0.222 RESID 25 (S): CB 67.439 67.439 65.591 1.848 RESID 25 (S): H 7.693 7.693 7.524 0.169 RESID 26 (I): N 118.594 118.594 122.311 -3.717 RESID 26 (I): HA 4.414 4.414 4.746 -0.332 RESID 26 (I): C 174.020 174.020 173.667 0.353 RESID 26 (I): CA 61.134 61.134 60.467 0.667 RESID 26 (I): CB 45.088 45.088 42.984 2.104 RESID 26 (I): H 8.141 8.141 8.613 -0.472 RESID 27 (V): N 126.778 126.778 124.991 1.787 RESID 27 (V): HA 4.973 4.973 5.201 -0.228 RESID 27 (V): C 175.692 175.692 175.117 0.575 RESID 27 (V): CA 61.449 61.449 59.571 1.878 RESID 27 (V): CB 33.813 33.813 33.390 0.423 RESID 27 (V): H 8.642 8.642 8.657 -0.015 RESID 28 (V): N 127.624 127.624 121.670 5.954 RESID 28 (V): HA 4.860 4.860 4.915 -0.055 RESID 28 (V): C 173.467 173.467 173.893 -0.426 RESID 28 (V): CA 60.454 60.454 59.073 1.381 RESID 28 (V): CB 34.952 34.952 35.375 -0.423 RESID 28 (V): H 8.656 8.656 8.928 -0.272 RESID 29 (R): N 123.905 123.905 124.874 -0.969 RESID 29 (R): HA 4.717 4.717 4.975 -0.258 RESID 29 (R): C 174.147 174.147 175.328 -1.181 RESID 29 (R): CA 54.866 54.866 54.377 0.489 RESID 29 (R): CB 34.191 34.191 33.029 1.162 RESID 29 (R): H 9.075 9.075 8.427 0.648 RESID 30 (W): N 116.284 116.284 123.627 -7.343 RESID 30 (W): HA 4.846 4.846 5.111 -0.265 RESID 30 (W): C 174.778 174.778 175.600 -0.822 RESID 30 (W): CA 57.535 57.535 54.693 2.842 RESID 30 (W): CB 30.298 30.298 30.768 -0.470 RESID 30 (W): H 7.512 7.512 8.051 -0.539 RESID 31 (S): HA 4.747 4.747 4.716 0.031 RESID 31 (S): C 172.773 172.773 174.441 -1.668 RESID 31 (S): CA 57.875 57.875 57.355 0.520 RESID 31 (S): CB 64.093 64.093 62.532 1.561 RESID 32 (R): N 122.062 122.062 125.815 -3.753 RESID 32 (R): HA 4.879 4.879 4.694 0.185 RESID 32 (R): C 175.788 175.788 174.849 0.939 RESID 32 (R): CA 55.285 55.285 55.306 -0.021 RESID 32 (R): CB 31.420 31.420 28.722 2.698 RESID 32 (R): H 8.337 8.337 7.710 0.627 RESID 33 (P): HA 4.476 4.476 4.517 -0.041 RESID 33 (P): C 175.739 175.739 176.841 -1.102 RESID 33 (P): CA 62.966 62.966 62.825 0.141 RESID 33 (P): CB 32.975 32.975 32.565 0.410 RESID 34 (Q): N 122.510 122.510 118.109 4.401 RESID 34 (Q): HA 4.154 4.154 4.358 -0.204 RESID 34 (Q): C 177.396 177.396 176.008 1.388 RESID 34 (Q): CA 57.503 57.503 56.020 1.483 RESID 34 (Q): CB 29.646 29.646 28.911 0.735 RESID 34 (Q): H 10.310 10.310 8.562 1.748 RESID 35 (A): N 123.797 123.797 123.888 -0.091 RESID 35 (A): HA 4.478 4.478 4.606 -0.128 RESID 35 (A): C 174.959 174.959 175.221 -0.262 RESID 35 (A): CA 50.867 50.867 49.469 1.398 RESID 35 (A): CB 19.170 19.170 18.908 0.262 RESID 35 (A): H 8.725 8.725 7.653 1.072 RESID 36 (P): HA 4.583 4.583 4.531 0.052 RESID 36 (P): C 175.555 175.555 175.700 -0.145 RESID 36 (P): CA 63.002 63.002 62.985 0.017 RESID 36 (P): CB 29.975 29.975 31.349 -1.375 RESID 37 (I): N 114.656 114.656 117.962 -3.306 RESID 37 (I): HA 4.400 4.400 4.676 -0.276 RESID 37 (I): C 176.204 176.204 175.751 0.453 RESID 37 (I): CA 61.111 61.111 58.801 2.310 RESID 37 (I): CB 41.642 41.642 40.590 1.052 RESID 37 (I): H 7.946 7.946 7.827 0.119 RESID 38 (T): N 109.332 109.332 114.256 -4.924 RESID 38 (T): HA 4.576 4.576 4.582 -0.006 RESID 38 (T): C 175.325 175.325 175.561 -0.236 RESID 38 (T): CA 61.858 61.858 62.521 -0.663 RESID 38 (T): CB 69.971 69.971 70.060 -0.089 RESID 38 (T): H 9.767 9.767 8.927 0.840 RESID 39 (G): N 109.326 109.326 108.933 0.393 RESID 39 (G): C 169.390 169.390 171.686 -2.296 RESID 39 (G): CA 45.640 45.640 46.022 -0.382 RESID 39 (G): H 7.641 7.641 7.889 -0.248 RESID 40 (Y): N 113.638 113.638 118.517 -4.879 RESID 40 (Y): HA 5.352 5.352 5.662 -0.310 RESID 40 (Y): C 174.719 174.719 175.077 -0.358 RESID 40 (Y): CA 56.989 56.989 56.586 0.403 RESID 40 (Y): CB 43.319 43.319 43.151 0.168 RESID 40 (Y): H 8.470 8.470 8.723 -0.253 RESID 41 (R): N 125.140 125.140 121.872 3.268 RESID 41 (R): HA 5.282 5.282 5.504 -0.222 RESID 41 (R): C 173.714 173.714 175.269 -1.555 RESID 41 (R): CA 55.769 55.769 54.552 1.217 RESID 41 (R): CB 34.701 34.701 33.324 1.377 RESID 41 (R): H 9.148 9.148 9.020 0.128 RESID 42 (I): N 126.999 126.999 122.347 4.652 RESID 42 (I): HA 5.342 5.342 5.058 0.284 RESID 42 (I): C 174.706 174.706 174.632 0.074 RESID 42 (I): CA 58.783 58.783 60.741 -1.958 RESID 42 (I): CB 40.394 40.394 40.953 -0.559 RESID 42 (I): H 9.237 9.237 8.881 0.356 RESID 43 (V): N 126.775 126.775 128.877 -2.102 RESID 43 (V): HA 5.348 5.348 4.994 0.354 RESID 43 (V): C 175.795 175.795 175.390 0.405 RESID 43 (V): CA 60.604 60.604 60.962 -0.359 RESID 43 (V): CB 35.179 35.179 33.168 2.011 RESID 43 (V): H 9.369 9.369 9.041 0.328 RESID 44 (Y): N 122.788 122.788 126.672 -3.884 RESID 44 (Y): HA 6.244 6.244 5.939 0.305 RESID 44 (Y): C 174.353 174.353 175.002 -0.649 RESID 44 (Y): CA 55.410 55.410 54.328 1.081 RESID 44 (Y): CB 43.350 43.350 39.795 3.555 RESID 44 (Y): H 9.253 9.253 8.839 0.414 RESID 45 (S): N 114.339 114.339 116.468 -2.129 RESID 45 (S): HA 5.208 5.208 4.833 0.375 RESID 45 (S): C 171.693 171.693 172.076 -0.383 RESID 45 (S): CA 55.870 55.870 55.001 0.869 RESID 45 (S): CB 65.646 65.646 64.927 0.719 RESID 45 (S): H 8.797 8.797 8.954 -0.157 RESID 46 (P): HA 4.386 4.386 4.547 -0.161 RESID 46 (P): C 177.666 177.666 177.534 0.132 RESID 46 (P): CA 62.692 62.692 62.300 0.392 RESID 46 (P): CB 32.017 32.017 31.559 0.458 RESID 47 (S): N 118.732 118.732 121.296 -2.564 RESID 47 (S): HA 4.069 4.069 4.119 -0.050 RESID 47 (S): C 175.055 175.055 175.246 -0.191 RESID 47 (S): CA 60.992 60.992 61.373 -0.381 RESID 47 (S): CB 63.541 63.541 63.095 0.446 RESID 47 (S): H 8.648 8.648 8.726 -0.078 RESID 48 (V): N 117.213 117.213 115.551 1.662 RESID 48 (V): HA 4.082 4.082 4.096 -0.014 RESID 48 (V): C 175.456 175.456 174.565 0.891 RESID 48 (V): CA 62.987 62.987 62.299 0.688 RESID 48 (V): CB 32.869 32.869 33.038 -0.169 RESID 48 (V): H 7.640 7.640 7.869 -0.229 RESID 49 (E): N 119.528 119.528 118.166 1.362 RESID 49 (E): HA 4.148 4.148 4.301 -0.153 RESID 49 (E): C 176.081 176.081 174.804 1.277 RESID 49 (E): CA 57.174 57.174 56.214 0.960 RESID 49 (E): CB 30.168 30.168 30.609 -0.441 RESID 49 (E): H 8.150 8.150 7.606 0.544 RESID 50 (G): N 108.013 108.013 109.974 -1.961 RESID 50 (G): C 173.617 173.617 173.718 -0.101 RESID 50 (G): CA 45.410 45.410 44.718 0.692 RESID 50 (G): H 8.144 8.144 8.348 -0.204 RESID 51 (S): N 115.893 115.893 120.231 -4.338 RESID 51 (S): HA 4.604 4.604 4.922 -0.318 RESID 51 (S): CA 58.145 58.145 58.090 0.055 RESID 51 (S): CB 64.429 64.429 63.745 0.684 RESID 51 (S): H 8.248 8.248 8.400 -0.152 RESID 52 (S): HA 4.795 4.795 5.569 -0.774 RESID 52 (S): C 173.840 173.840 173.911 -0.071 RESID 52 (S): CA 58.319 58.319 57.414 0.905 RESID 52 (S): CB 65.231 65.231 66.203 -0.972 RESID 53 (T): N 121.052 121.052 118.437 2.615 RESID 53 (T): HA 4.294 4.294 4.464 -0.170 RESID 53 (T): C 171.241 171.241 171.703 -0.462 RESID 53 (T): CA 62.799 62.799 61.121 1.678 RESID 53 (T): CB 70.995 70.995 72.259 -1.264 RESID 53 (T): H 8.344 8.344 8.525 -0.181 RESID 54 (E): N 125.190 125.190 124.282 0.908 RESID 54 (E): HA 5.614 5.614 5.525 0.089 RESID 54 (E): C 175.175 175.175 175.372 -0.197 RESID 54 (E): CA 54.512 54.512 54.401 0.111 RESID 54 (E): CB 33.671 33.671 31.581 2.090 RESID 54 (E): H 8.458 8.458 8.402 0.056 RESID 55 (L): N 125.745 125.745 126.834 -1.089 RESID 55 (L): HA 4.855 4.855 4.728 0.127 RESID 55 (L): C 175.121 175.121 175.250 -0.129 RESID 55 (L): CA 54.006 54.006 53.973 0.033 RESID 55 (L): CB 45.736 45.736 44.874 0.862 RESID 55 (L): H 9.755 9.755 8.781 0.974 RESID 56 (N): N 120.517 120.517 118.769 1.748 RESID 56 (N): HA 5.564 5.564 5.847 -0.283 RESID 56 (N): C 174.180 174.180 174.489 -0.309 RESID 56 (N): CA 53.275 53.275 52.524 0.751 RESID 56 (N): CB 41.451 41.451 40.641 0.810 RESID 56 (N): H 8.727 8.727 8.471 0.256 RESID 57 (L): N 123.534 123.534 124.388 -0.854 RESID 57 (L): HA 5.135 5.135 5.105 0.030 RESID 57 (L): C 174.960 174.960 174.873 0.087 RESID 57 (L): CA 52.125 52.125 51.790 0.335 RESID 57 (L): CB 44.808 44.808 44.484 0.323 RESID 57 (L): H 9.075 9.075 8.751 0.324 RESID 58 (P): HA 5.055 5.055 4.565 0.490 RESID 58 (P): C 176.897 176.897 178.399 -1.502 RESID 58 (P): CA 62.590 62.590 62.630 -0.040 RESID 58 (P): CB 33.867 33.867 32.218 1.649 RESID 59 (E): N 117.522 117.522 120.599 -3.077 RESID 59 (E): HA 3.981 3.981 4.075 -0.094 RESID 59 (E): C 175.246 175.246 176.581 -1.335 RESID 59 (E): CA 58.905 58.905 59.641 -0.736 RESID 59 (E): CB 28.924 28.924 28.848 0.076 RESID 59 (E): H 8.905 8.905 8.655 0.250 RESID 60 (T): N 106.153 106.153 112.612 -6.459 RESID 60 (T): HA 4.155 4.155 4.415 -0.260 RESID 60 (T): C 175.087 175.087 173.234 1.853 RESID 60 (T): CA 61.646 61.646 60.524 1.122 RESID 60 (T): CB 69.638 69.638 68.105 1.533 RESID 60 (T): H 7.056 7.056 7.889 -0.833 RESID 61 (A): N 125.590 125.590 123.895 1.695 RESID 61 (A): HA 4.350 4.350 4.289 0.061 RESID 61 (A): C 176.988 176.988 175.801 1.187 RESID 61 (A): CA 53.470 53.470 51.563 1.907 RESID 61 (A): CB 21.224 21.224 20.311 0.913 RESID 61 (A): H 7.808 7.808 8.175 -0.367 RESID 62 (N): HA 3.663 3.663 3.624 0.039 RESID 62 (N): C 171.666 171.666 172.494 -0.828 RESID 62 (N): CA 52.178 52.178 52.202 -0.024 RESID 62 (N): CB 39.676 39.676 39.917 -0.241 RESID 63 (S): N 109.802 109.802 113.622 -3.820 RESID 63 (S): HA 4.341 4.341 4.443 -0.102 RESID 63 (S): C 172.378 172.378 172.341 0.037 RESID 63 (S): CA 56.541 56.541 57.242 -0.701 RESID 63 (S): CB 65.498 65.498 64.861 0.637 RESID 63 (S): H 6.764 6.764 6.677 0.087 RESID 64 (V): N 117.873 117.873 122.104 -4.231 RESID 64 (V): HA 4.440 4.440 4.505 -0.064 RESID 64 (V): C 171.395 171.395 174.276 -2.881 RESID 64 (V): CA 60.744 60.744 59.466 1.278 RESID 64 (V): CB 35.091 35.091 34.630 0.461 RESID 64 (V): H 8.793 8.793 8.735 0.058 RESID 65 (T): N 123.328 123.328 124.562 -1.234 RESID 65 (T): HA 4.703 4.703 4.495 0.208 RESID 65 (T): C 173.608 173.608 174.201 -0.593 RESID 65 (T): CA 62.094 62.094 62.499 -0.405 RESID 65 (T): CB 69.754 69.754 68.377 1.377 RESID 65 (T): H 8.377 8.377 8.549 -0.172 RESID 66 (L): N 130.029 130.029 128.135 1.894 RESID 66 (L): HA 4.351 4.351 4.215 0.136 RESID 66 (L): C 174.738 174.738 176.248 -1.510 RESID 66 (L): CA 53.558 53.558 54.583 -1.025 RESID 66 (L): CB 41.206 41.206 42.032 -0.827 RESID 66 (L): H 9.232 9.232 8.558 0.674 RESID 67 (S): N 117.107 117.107 114.888 2.219 RESID 67 (S): HA 4.936 4.936 4.988 -0.052 RESID 67 (S): C 172.509 172.509 173.976 -1.467 RESID 67 (S): CA 57.340 57.340 56.717 0.624 RESID 67 (S): CB 66.115 66.115 65.977 0.138 RESID 67 (S): H 8.174 8.174 8.331 -0.157 RESID 68 (D): N 116.924 116.924 119.085 -2.161 RESID 68 (D): HA 4.354 4.354 4.310 0.044 RESID 68 (D): C 175.654 175.654 175.308 0.346 RESID 68 (D): CA 55.602 55.602 55.680 -0.078 RESID 68 (D): CB 39.714 39.714 39.683 0.031 RESID 68 (D): H 9.003 9.003 8.290 0.713 RESID 69 (L): N 116.713 116.713 116.234 0.479 RESID 69 (L): HA 4.336 4.336 4.290 0.046 RESID 69 (L): C 175.793 175.793 177.156 -1.363 RESID 69 (L): CA 53.547 53.547 54.891 -1.343 RESID 69 (L): CB 41.034 41.034 42.700 -1.667 RESID 69 (L): H 8.605 8.605 6.994 1.611 RESID 70 (Q): N 118.301 118.301 119.051 -0.750 RESID 70 (Q): HA 4.766 4.766 4.822 -0.056 RESID 70 (Q): C 174.178 174.178 173.726 0.452 RESID 70 (Q): CA 52.948 52.948 52.327 0.622 RESID 70 (Q): CB 30.626 30.626 31.427 -0.801 RESID 70 (Q): H 8.288 8.288 8.524 -0.236 RESID 71 (P): HA 5.252 5.252 4.152 1.100 RESID 71 (P): C 177.837 177.837 177.454 0.383 RESID 71 (P): CA 63.098 63.098 63.530 -0.432 RESID 71 (P): CB 33.393 33.393 31.689 1.704 RESID 72 (G): N 111.077 111.077 110.926 0.151 RESID 72 (G): C 174.621 174.621 173.511 1.110 RESID 72 (G): CA 47.226 47.226 45.271 1.955 RESID 72 (G): H 7.348 7.348 8.427 -1.079 RESID 73 (V): N 120.434 120.434 119.248 1.186 RESID 73 (V): HA 4.112 4.112 4.386 -0.274 RESID 73 (V): C 173.963 173.963 174.703 -0.740 RESID 73 (V): CA 61.694 61.694 60.426 1.268 RESID 73 (V): CB 35.423 35.423 35.057 0.366 RESID 73 (V): H 7.670 7.670 7.962 -0.292 RESID 74 (Q): N 123.606 123.606 124.399 -0.793 RESID 74 (Q): HA 4.207 4.207 4.520 -0.313 RESID 74 (Q): C 174.283 174.283 174.766 -0.483 RESID 74 (Q): CA 56.505 56.505 55.633 0.872 RESID 74 (Q): CB 30.475 30.475 29.191 1.284 RESID 74 (Q): H 8.263 8.263 8.712 -0.449 RESID 75 (Y): N 127.153 127.153 127.895 -0.742 RESID 75 (Y): HA 4.740 4.740 4.805 -0.065 RESID 75 (Y): C 174.412 174.412 174.743 -0.331 RESID 75 (Y): CA 59.183 59.183 57.691 1.492 RESID 75 (Y): CB 40.881 40.881 40.291 0.590 RESID 75 (Y): H 8.916 8.916 9.094 -0.178 RESID 76 (N): N 120.363 120.363 124.581 -4.218 RESID 76 (N): HA 5.193 5.193 5.032 0.161 RESID 76 (N): C 174.903 174.903 174.129 0.774 RESID 76 (N): CA 52.839 52.839 52.788 0.051 RESID 76 (N): CB 40.339 40.339 39.489 0.850 RESID 76 (N): H 9.014 9.014 8.718 0.296 RESID 77 (I): N 127.376 127.376 129.348 -1.972 RESID 77 (I): HA 4.648 4.648 4.402 0.246 RESID 77 (I): C 173.510 173.510 174.949 -1.439 RESID 77 (I): CA 61.356 61.356 61.166 0.190 RESID 77 (I): CB 40.911 40.911 38.333 2.578 RESID 77 (I): H 9.466 9.466 9.137 0.329 RESID 78 (T): N 124.282 124.282 126.599 -2.317 RESID 78 (T): HA 5.117 5.117 5.396 -0.279 RESID 78 (T): C 173.140 173.140 173.720 -0.580 RESID 78 (T): CA 61.961 61.961 61.263 0.698 RESID 78 (T): CB 70.244 70.244 69.615 0.629 RESID 78 (T): H 9.535 9.535 8.912 0.623 RESID 79 (I): N 125.033 125.033 125.935 -0.902 RESID 79 (I): HA 4.591 4.591 4.185 0.406 RESID 79 (I): C 173.827 173.827 174.807 -0.980 RESID 79 (I): CA 60.748 60.748 58.449 2.299 RESID 79 (I): CB 41.270 41.270 38.506 2.764 RESID 79 (I): H 8.974 8.974 8.269 0.705 RESID 80 (Y): N 122.647 122.647 124.175 -1.528 RESID 80 (Y): HA 4.519 4.519 4.559 -0.040 RESID 80 (Y): C 177.072 177.072 173.786 3.286 RESID 80 (Y): CA 56.401 56.401 55.951 0.450 RESID 80 (Y): CB 40.900 40.900 40.002 0.898 RESID 80 (Y): H 9.137 9.137 8.854 0.283 RESID 81 (A): N 124.412 124.412 127.491 -3.079 RESID 81 (A): HA 4.753 4.753 3.487 1.266 RESID 81 (A): C 175.811 175.811 174.861 0.950 RESID 81 (A): CA 51.657 51.657 50.606 1.051 RESID 81 (A): CB 21.316 21.316 19.725 1.591 RESID 81 (A): H 8.764 8.764 8.814 -0.050 RESID 82 (V): N 120.278 120.278 124.226 -3.948 RESID 82 (V): HA 4.613 4.613 4.667 -0.054 RESID 82 (V): C 174.662 174.662 174.163 0.499 RESID 82 (V): CA 61.179 61.179 59.492 1.688 RESID 82 (V): CB 34.671 34.671 35.373 -0.702 RESID 82 (V): H 8.276 8.276 8.617 -0.341 RESID 83 (E): N 127.125 127.125 127.772 -0.647 RESID 83 (E): HA 4.537 4.537 4.636 -0.099 RESID 83 (E): C 175.133 175.133 176.119 -0.986 RESID 83 (E): CA 56.000 56.000 55.076 0.924 RESID 83 (E): CB 31.716 31.716 31.014 0.702 RESID 83 (E): H 8.849 8.849 8.878 -0.029 RESID 84 (E): N 125.009 125.009 120.732 4.277 RESID 84 (E): HA 3.682 3.682 3.982 -0.300 RESID 84 (E): C 174.988 174.988 176.985 -1.997 RESID 84 (E): CA 59.362 59.362 59.575 -0.214 RESID 84 (E): CB 27.722 27.722 29.652 -1.930 RESID 84 (E): H 8.952 8.952 8.965 -0.013 RESID 85 (N): N 119.010 119.010 113.809 5.201 RESID 85 (N): HA 4.706 4.706 4.738 -0.032 RESID 85 (N): C 174.499 174.499 174.256 0.243 RESID 85 (N): CA 53.953 53.953 54.248 -0.295 RESID 85 (N): CB 39.030 39.030 39.824 -0.794 RESID 85 (N): H 8.412 8.412 8.324 0.088 RESID 86 (Q): N 119.080 119.080 117.912 1.168 RESID 86 (Q): HA 4.604 4.604 4.661 -0.057 RESID 86 (Q): C 174.270 174.270 173.815 0.455 RESID 86 (Q): CA 55.292 55.292 54.697 0.595 RESID 86 (Q): CB 32.011 32.011 32.715 -0.704 RESID 86 (Q): H 8.086 8.086 7.686 0.400 RESID 87 (E): N 120.589 120.589 119.356 1.233 RESID 87 (E): HA 5.214 5.214 4.927 0.287 RESID 87 (E): C 176.092 176.092 175.882 0.210 RESID 87 (E): CA 54.722 54.722 55.340 -0.618 RESID 87 (E): CB 33.715 33.715 33.112 0.603 RESID 87 (E): H 8.498 8.498 8.576 -0.078 RESID 88 (S): N 116.013 116.013 120.234 -4.221 RESID 88 (S): HA 4.547 4.547 4.514 0.033 RESID 88 (S): C 175.202 175.202 175.131 0.071 RESID 88 (S): CA 58.211 58.211 58.825 -0.614 RESID 88 (S): CB 66.959 66.959 64.302 2.656 RESID 88 (S): H 8.954 8.954 8.838 0.116 RESID 89 (T): N 114.798 114.798 114.165 0.633 RESID 89 (T): HA 4.520 4.520 4.412 0.108 RESID 89 (T): C 173.754 173.754 173.097 0.657 RESID 89 (T): CA 61.673 61.673 61.006 0.667 RESID 89 (T): CB 69.286 69.286 68.314 0.972 RESID 89 (T): H 8.559 8.559 8.347 0.212 RESID 90 (P): HA 4.155 4.155 4.572 -0.417 RESID 90 (P): C 177.970 177.970 176.321 1.649 RESID 90 (P): CA 62.725 62.725 61.785 0.940 RESID 90 (P): CB 32.403 32.403 33.020 -0.617 RESID 91 (V): N 120.679 120.679 123.716 -3.037 RESID 91 (V): HA 4.277 4.277 3.941 0.336 RESID 91 (V): C 173.958 173.958 174.761 -0.803 RESID 91 (V): CA 61.598 61.598 62.522 -0.924 RESID 91 (V): CB 33.947 33.947 32.960 0.987 RESID 91 (V): H 8.189 8.189 8.435 -0.246 RESID 92 (V): N 125.593 125.593 127.326 -1.733 RESID 92 (V): HA 5.007 5.007 4.617 0.390 RESID 92 (V): C 176.045 176.045 175.333 0.712 RESID 92 (V): CA 61.361 61.361 61.242 0.119 RESID 92 (V): CB 34.134 34.134 32.430 1.704 RESID 92 (V): H 8.300 8.300 8.479 -0.179 RESID 93 (I): N 127.733 127.733 124.390 3.343 RESID 93 (I): HA 4.416 4.416 4.713 -0.297 RESID 93 (I): C 174.071 174.071 174.318 -0.247 RESID 93 (I): CA 59.838 59.838 59.773 0.065 RESID 93 (I): CB 42.232 42.232 40.083 2.149 RESID 93 (I): H 9.471 9.471 8.951 0.520 RESID 94 (Q): N 123.610 123.610 126.791 -3.181 RESID 94 (Q): HA 5.541 5.541 5.236 0.305 RESID 94 (Q): C 175.328 175.328 175.239 0.089 RESID 94 (Q): CA 54.582 54.582 54.498 0.084 RESID 94 (Q): CB 32.029 32.029 30.468 1.561 RESID 94 (Q): H 8.522 8.522 8.608 -0.086 RESID 95 (Q): N 123.044 123.044 123.278 -0.234 RESID 95 (Q): HA 4.510 4.510 4.625 -0.115 RESID 95 (Q): C 173.530 173.530 174.382 -0.852 RESID 95 (Q): CA 54.922 54.922 54.721 0.201 RESID 95 (Q): CB 32.523 32.523 32.939 -0.416 RESID 95 (Q): H 8.893 8.893 8.929 -0.036 RESID 96 (E): N 128.881 128.881 125.721 3.160 RESID 96 (E): HA 5.743 5.743 4.816 0.927 RESID 96 (E): C 178.926 178.926 176.450 2.476 RESID 96 (E): CA 54.819 54.819 55.202 -0.383 RESID 96 (E): CB 31.525 31.525 30.759 0.766 RESID 96 (E): H 8.913 8.913 8.685 0.228 RESID 97 (T): N 116.022 116.022 120.442 -4.420 RESID 97 (T): HA 4.344 4.344 4.420 -0.076 RESID 97 (T): C 176.660 176.660 176.212 0.448 RESID 97 (T): CA 61.453 61.453 62.564 -1.111 RESID 97 (T): CB 69.742 69.742 69.389 0.353 RESID 97 (T): H 8.740 8.740 8.770 -0.030 RESID 98 (T): N 110.068 110.068 121.320 -11.252 RESID 98 (T): HA 4.270 4.270 4.125 0.145 RESID 98 (T): C 173.859 173.859 175.144 -1.285 RESID 98 (T): CA 62.659 62.659 64.039 -1.380 RESID 98 (T): CB 69.654 69.654 69.087 0.567 RESID 98 (T): H 7.287 7.287 8.451 -1.164 RESID 99 (G): N 103.540 103.540 109.650 -6.110 RESID 99 (G): C 174.225 174.225 173.034 1.191 RESID 99 (G): CA 44.955 44.955 44.416 0.540 RESID 99 (G): H 8.033 8.033 7.176 0.857 RESID 100 (T): N 114.887 114.887 116.732 -1.845 RESID 100 (T): HA 4.623 4.623 4.447 0.176 RESID 100 (T): C 172.336 172.336 173.465 -1.129 RESID 100 (T): CA 59.775 59.775 61.768 -1.993 RESID 100 (T): CB 70.644 70.644 69.025 1.619 RESID 100 (T): H 8.055 8.055 8.138 -0.083 RESID 101 (P): HA 4.499 4.499 4.424 0.075 RESID 101 (P): C 177.344 177.344 175.681 1.663 RESID 101 (P): CA 63.108 63.108 63.336 -0.228 RESID 101 (P): CB 32.286 32.286 31.593 0.693 RESID 102 (R): N 122.476 122.476 124.424 -1.948 RESID 102 (R): HA 4.314 4.314 4.914 -0.600 RESID 102 (R): C 176.790 176.790 174.626 2.164 RESID 102 (R): CA 56.404 56.404 54.796 1.608 RESID 102 (R): CB 31.265 31.265 32.685 -1.420 RESID 102 (R): H 8.771 8.771 8.156 0.615 RESID 103 (S): HA 4.523 4.523 4.763 -0.240 RESID 103 (S): CA 58.311 58.311 58.111 0.200 RESID 103 (S): CB 64.168 64.168 64.702 -0.534 RESID 104 (D): N 122.461 122.461 124.489 -2.028 RESID 104 (D): HA 4.648 4.648 4.305 0.343 RESID 104 (D): CA 54.566 54.566 56.153 -1.587 RESID 104 (D): CB 41.383 41.383 40.431 0.952 RESID 104 (D): H 8.418 8.418 8.759 -0.341 RESID 105 (G): N 109.250 109.250 107.919 1.331 RESID 105 (G): C 173.987 173.987 172.739 1.248 RESID 105 (G): CA 45.773 45.773 44.931 0.842 RESID 105 (G): H 8.390 8.390 8.238 0.152 N HA C CA CB H RESID 7 (T): ----- 0.365 ----- -0.959 2.585 ----- RESID 8 (T): -0.951 0.230 -1.440 -2.401 1.342 0.179 RESID 9 (A): -0.667 0.207 0.007 -0.835 0.586 -0.301 RESID 10 (P): ----- -0.104 -0.836 0.427 -0.681 ----- RESID 11 (D): -3.946 -0.201 -1.550 -0.799 -2.149 0.664 RESID 12 (A): -3.382 -0.152 0.499 0.631 -0.912 -0.469 RESID 13 (P): ----- -0.619 ----- -0.249 0.536 ----- RESID 14 (P): ----- 0.203 -0.744 0.048 0.416 ----- RESID 15 (D): -4.514 0.154 -1.956 -0.307 0.786 -0.019 RESID 16 (P): ----- 0.664 1.051 0.254 -1.291 ----- RESID 17 (T): -0.140 -0.049 -1.604 -0.379 1.592 0.762 RESID 18 (V): -3.653 0.275 -0.376 -0.395 -0.086 -0.164 RESID 19 (D): 1.850 0.155 -0.235 -0.837 2.313 0.273 RESID 20 (Q): -2.113 -0.145 -0.327 1.193 -1.248 -0.148 RESID 21 (V): -1.029 0.467 -0.741 -0.290 1.739 -0.173 RESID 22 (D): 3.824 -0.306 0.513 0.947 -2.894 0.344 RESID 23 (D): -0.963 0.181 0.042 -0.786 -0.389 -0.653 RESID 24 (T): -7.841 0.053 1.585 -0.445 2.479 -0.377 RESID 25 (S): 1.541 0.070 -0.440 -0.222 1.848 0.169 RESID 26 (I): -3.717 -0.332 0.353 0.667 2.104 -0.472 RESID 27 (V): 1.787 -0.228 0.575 1.878 0.423 -0.015 RESID 28 (V): 5.954 -0.055 -0.426 1.381 -0.423 -0.272 RESID 29 (R): -0.969 -0.258 -1.181 0.489 1.162 0.648 RESID 30 (W): -7.343 -0.265 -0.822 2.842 -0.470 -0.539 RESID 31 (S): ----- 0.031 -1.668 0.520 1.561 ----- RESID 32 (R): -3.753 0.185 0.939 -0.021 2.698 0.627 RESID 33 (P): ----- -0.041 -1.102 0.141 0.410 ----- RESID 34 (Q): 4.401 -0.204 1.388 1.483 0.735 1.748 RESID 35 (A): -0.091 -0.128 -0.262 1.398 0.262 1.072 RESID 36 (P): ----- 0.052 -0.145 0.017 -1.375 ----- RESID 37 (I): -3.306 -0.276 0.453 2.310 1.052 0.119 RESID 38 (T): -4.924 -0.006 -0.236 -0.663 -0.089 0.840 RESID 39 (G): 0.393 ----- -2.296 -0.382 ----- -0.248 RESID 40 (Y): -4.879 -0.310 -0.358 0.403 0.168 -0.253 RESID 41 (R): 3.268 -0.222 -1.555 1.217 1.377 0.128 RESID 42 (I): 4.652 0.284 0.074 -1.958 -0.559 0.356 RESID 43 (V): -2.102 0.354 0.405 -0.359 2.011 0.328 RESID 44 (Y): -3.884 0.305 -0.649 1.081 3.555 0.414 RESID 45 (S): -2.129 0.375 -0.383 0.869 0.719 -0.157 RESID 46 (P): ----- -0.161 0.132 0.392 0.458 ----- RESID 47 (S): -2.564 -0.050 -0.191 -0.381 0.446 -0.078 RESID 48 (V): 1.662 -0.014 0.891 0.688 -0.169 -0.229 RESID 49 (E): 1.362 -0.153 1.277 0.960 -0.441 0.544 RESID 50 (G): -1.961 ----- -0.101 0.692 ----- -0.204 RESID 51 (S): -4.338 -0.318 ----- 0.055 0.684 -0.152 RESID 52 (S): ----- -0.774 -0.071 0.905 -0.972 ----- RESID 53 (T): 2.615 -0.170 -0.462 1.678 -1.264 -0.181 RESID 54 (E): 0.908 0.089 -0.197 0.111 2.090 0.056 RESID 55 (L): -1.089 0.127 -0.129 0.033 0.862 0.974 RESID 56 (N): 1.748 -0.283 -0.309 0.751 0.810 0.256 RESID 57 (L): -0.854 0.030 0.087 0.335 0.323 0.324 RESID 58 (P): ----- 0.490 -1.502 -0.040 1.649 ----- RESID 59 (E): -3.077 -0.094 -1.335 -0.736 0.076 0.250 RESID 60 (T): -6.459 -0.260 1.853 1.122 1.533 -0.833 RESID 61 (A): 1.695 0.061 1.187 1.907 0.913 -0.367 RESID 62 (N): ----- 0.039 -0.828 -0.024 -0.241 ----- RESID 63 (S): -3.820 -0.102 0.037 -0.701 0.637 0.087 RESID 64 (V): -4.231 -0.064 -2.881 1.278 0.461 0.058 RESID 65 (T): -1.234 0.208 -0.593 -0.405 1.377 -0.172 RESID 66 (L): 1.894 0.136 -1.510 -1.025 -0.827 0.674 RESID 67 (S): 2.219 -0.052 -1.467 0.624 0.138 -0.157 RESID 68 (D): -2.161 0.044 0.346 -0.078 0.031 0.713 RESID 69 (L): 0.479 0.046 -1.363 -1.343 -1.667 1.611 RESID 70 (Q): -0.750 -0.056 0.452 0.622 -0.801 -0.236 RESID 71 (P): ----- 1.100 0.383 -0.432 1.704 ----- RESID 72 (G): 0.151 ----- 1.110 1.955 ----- -1.079 RESID 73 (V): 1.186 -0.274 -0.740 1.268 0.366 -0.292 RESID 74 (Q): -0.793 -0.313 -0.483 0.872 1.284 -0.449 RESID 75 (Y): -0.742 -0.065 -0.331 1.492 0.590 -0.178 RESID 76 (N): -4.218 0.161 0.774 0.051 0.850 0.296 RESID 77 (I): -1.972 0.246 -1.439 0.190 2.578 0.329 RESID 78 (T): -2.317 -0.279 -0.580 0.698 0.629 0.623 RESID 79 (I): -0.902 0.406 -0.980 2.299 2.764 0.705 RESID 80 (Y): -1.528 -0.040 3.286 0.450 0.898 0.283 RESID 81 (A): -3.079 1.266 0.950 1.051 1.591 -0.050 RESID 82 (V): -3.948 -0.054 0.499 1.688 -0.702 -0.341 RESID 83 (E): -0.647 -0.099 -0.986 0.924 0.702 -0.029 RESID 84 (E): 4.277 -0.300 -1.997 -0.214 -1.930 -0.013 RESID 85 (N): 5.201 -0.032 0.243 -0.295 -0.794 0.088 RESID 86 (Q): 1.168 -0.057 0.455 0.595 -0.704 0.400 RESID 87 (E): 1.233 0.287 0.210 -0.618 0.603 -0.078 RESID 88 (S): -4.221 0.033 0.071 -0.614 2.656 0.116 RESID 89 (T): 0.633 0.108 0.657 0.667 0.972 0.212 RESID 90 (P): ----- -0.417 1.649 0.940 -0.617 ----- RESID 91 (V): -3.037 0.336 -0.803 -0.924 0.987 -0.246 RESID 92 (V): -1.733 0.390 0.712 0.119 1.704 -0.179 RESID 93 (I): 3.343 -0.297 -0.247 0.065 2.149 0.520 RESID 94 (Q): -3.181 0.305 0.089 0.084 1.561 -0.086 RESID 95 (Q): -0.234 -0.115 -0.852 0.201 -0.416 -0.036 RESID 96 (E): 3.160 0.927 2.476 -0.383 0.766 0.228 RESID 97 (T): -4.420 -0.076 0.448 -1.111 0.353 -0.030 RESID 98 (T): -11.252 0.145 -1.285 -1.380 0.567 -1.164 RESID 99 (G): -6.110 ----- 1.191 0.540 ----- 0.857 RESID 100 (T): -1.845 0.176 -1.129 -1.993 1.619 -0.083 RESID 101 (P): ----- 0.075 1.663 -0.228 0.693 ----- RESID 102 (R): -1.948 -0.600 2.164 1.608 -1.420 0.615 RESID 103 (S): ----- -0.240 ----- 0.200 -0.534 ----- RESID 104 (D): -2.028 0.343 ----- -1.587 0.952 -0.341 RESID 105 (G): 1.331 ----- 1.248 0.842 ----- 0.152 DATA CS_STAT_INFO N RMS: 3.330 ppm Count: 83 Average Difference: 1.145 +/- 3.145 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 105 Average Difference: -0.016 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 1.090 ppm Count: 94 Average Difference: 0.124 +/- 1.089 ppm DATA CS_STAT_INFO CA RMS: 1.005 ppm Count: 100 Average Difference: -0.231 +/- 0.983 ppm DATA CS_STAT_INFO CB RMS: 1.327 ppm Count: 95 Average Difference: -0.541 +/- 1.218 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 83 Average Difference: -0.098 +/- 0.500 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.623 4.623 4.350 0.273 RESID 3 (H): CA 56.936 56.936 56.831 0.105 RESID 3 (H): CB 31.271 31.271 27.762 3.509 RESID 7 (T): HA 4.470 4.470 4.316 0.154 RESID 7 (T): CA 61.923 61.923 64.259 -2.336 RESID 7 (T): CB 70.142 70.142 68.814 1.328 RESID 8 (T): N 116.706 116.706 114.499 2.207 RESID 8 (T): HA 4.371 4.371 4.259 0.112 RESID 8 (T): C 173.590 173.590 173.700 -0.110 RESID 8 (T): CA 61.606 61.606 62.687 -1.081 RESID 8 (T): CB 70.303 70.303 68.641 1.662 RESID 8 (T): H 8.238 8.238 8.067 0.171 RESID 9 (A): N 127.030 127.030 125.464 1.566 RESID 9 (A): HA 4.293 4.293 4.797 -0.504 RESID 9 (A): C 175.005 175.005 174.907 0.098 RESID 9 (A): CA 50.813 50.813 48.955 1.858 RESID 9 (A): CB 18.430 18.430 19.735 -1.305 RESID 9 (A): H 8.220 8.220 7.318 0.902 RESID 10 (P): HA 4.329 4.329 4.489 -0.160 RESID 10 (P): C 175.138 175.138 175.554 -0.416 RESID 10 (P): CA 62.797 62.797 62.569 0.228 RESID 10 (P): CB 31.837 31.837 32.749 -0.912 RESID 11 (D): N 116.244 116.244 121.035 -4.791 RESID 11 (D): HA 4.410 4.410 4.686 -0.276 RESID 11 (D): C 174.009 174.009 176.023 -2.014 RESID 11 (D): CA 53.383 53.383 54.239 -0.856 RESID 11 (D): CB 39.829 39.829 42.375 -2.546 RESID 11 (D): H 9.038 9.038 8.485 0.553 RESID 12 (A): N 120.012 120.012 122.951 -2.939 RESID 12 (A): HA 4.467 4.467 4.698 -0.231 RESID 12 (A): C 175.669 175.669 175.027 0.642 RESID 12 (A): CA 50.240 50.240 49.384 0.856 RESID 12 (A): CB 17.910 17.910 18.612 -0.702 RESID 12 (A): H 7.944 7.944 8.329 -0.385 RESID 13 (P): HA 4.489 4.489 5.005 -0.516 RESID 13 (P): CA 61.325 61.325 61.678 -0.353 RESID 13 (P): CB 31.829 31.829 31.405 0.424 RESID 14 (P): HA 4.486 4.486 4.373 0.113 RESID 14 (P): C 175.966 175.966 176.585 -0.619 RESID 14 (P): CA 62.995 62.995 62.639 0.355 RESID 14 (P): CB 32.629 32.629 32.229 0.400 RESID 15 (D): N 117.405 117.405 119.303 -1.898 RESID 15 (D): HA 4.558 4.558 4.426 0.133 RESID 15 (D): C 173.011 173.011 174.657 -1.646 RESID 15 (D): CA 54.230 54.230 53.821 0.409 RESID 15 (D): CB 41.322 41.322 39.940 1.382 RESID 15 (D): H 8.470 8.470 8.431 0.039 RESID 16 (P): HA 5.352 5.352 4.731 0.621 RESID 16 (P): C 177.534 177.534 176.349 1.185 RESID 16 (P): CA 63.604 63.604 63.005 0.598 RESID 16 (P): CB 31.484 31.484 33.107 -1.623 RESID 17 (T): N 117.955 117.955 118.499 -0.544 RESID 17 (T): HA 4.563 4.563 4.574 -0.011 RESID 17 (T): C 172.578 172.578 174.361 -1.783 RESID 17 (T): CA 61.093 61.093 61.651 -0.558 RESID 17 (T): CB 72.478 72.478 70.549 1.929 RESID 17 (T): H 9.415 9.415 8.626 0.789 RESID 18 (V): N 124.494 124.494 128.499 -4.005 RESID 18 (V): HA 4.372 4.372 4.178 0.194 RESID 18 (V): C 175.392 175.392 175.637 -0.245 RESID 18 (V): CA 62.850 62.850 63.035 -0.185 RESID 18 (V): CB 32.074 32.074 32.355 -0.281 RESID 18 (V): H 8.645 8.645 8.769 -0.124 RESID 19 (D): N 129.904 129.904 128.626 1.278 RESID 19 (D): HA 4.723 4.723 4.630 0.093 RESID 19 (D): C 175.427 175.427 175.744 -0.317 RESID 19 (D): CA 54.903 54.903 55.268 -0.365 RESID 19 (D): CB 44.271 44.271 42.127 2.144 RESID 19 (D): H 8.805 8.805 8.721 0.084 RESID 20 (Q): N 115.835 115.835 118.572 -2.737 RESID 20 (Q): HA 4.450 4.450 4.648 -0.198 RESID 20 (Q): C 173.593 173.593 173.966 -0.373 RESID 20 (Q): CA 55.945 55.945 54.790 1.155 RESID 20 (Q): CB 31.989 31.989 32.677 -0.688 RESID 20 (Q): H 7.431 7.431 7.607 -0.176 RESID 21 (V): N 122.956 122.956 123.692 -0.736 RESID 21 (V): HA 4.719 4.719 4.208 0.511 RESID 21 (V): C 173.753 173.753 174.905 -1.152 RESID 21 (V): CA 61.319 61.319 61.816 -0.497 RESID 21 (V): CB 35.003 35.003 33.990 1.012 RESID 21 (V): H 8.317 8.317 8.487 -0.170 RESID 22 (D): N 129.722 129.722 127.027 2.695 RESID 22 (D): HA 4.754 4.754 5.000 -0.246 RESID 22 (D): C 176.114 176.114 176.666 -0.552 RESID 22 (D): CA 53.639 53.639 52.565 1.074 RESID 22 (D): CB 41.377 41.377 44.003 -2.626 RESID 22 (D): H 8.778 8.778 8.604 0.174 RESID 23 (D): N 115.970 115.970 119.102 -3.132 RESID 23 (D): HA 4.634 4.634 4.432 0.202 RESID 23 (D): C 175.820 175.820 175.983 -0.163 RESID 23 (D): CA 56.327 56.327 57.435 -1.108 RESID 23 (D): CB 40.906 40.906 40.919 -0.013 RESID 23 (D): H 8.049 8.049 8.843 -0.794 RESID 24 (T): N 97.756 97.756 106.432 -8.676 RESID 24 (T): HA 4.566 4.566 4.459 0.107 RESID 24 (T): C 174.274 174.274 173.291 0.983 RESID 24 (T): CA 59.595 59.595 60.536 -0.941 RESID 24 (T): CB 71.670 71.670 69.168 2.502 RESID 24 (T): H 7.392 7.392 7.849 -0.457 RESID 25 (S): N 116.249 116.249 114.431 1.818 RESID 25 (S): HA 5.440 5.440 5.196 0.244 RESID 25 (S): C 171.891 171.891 172.234 -0.343 RESID 25 (S): CA 57.670 57.670 57.956 -0.286 RESID 25 (S): CB 67.439 67.439 65.764 1.675 RESID 25 (S): H 7.693 7.693 7.538 0.155 RESID 26 (I): N 118.594 118.594 121.509 -2.915 RESID 26 (I): HA 4.414 4.414 4.819 -0.405 RESID 26 (I): C 174.020 174.020 173.797 0.223 RESID 26 (I): CA 61.134 61.134 60.637 0.497 RESID 26 (I): CB 45.088 45.088 43.204 1.884 RESID 26 (I): H 8.141 8.141 8.599 -0.458 RESID 27 (V): N 126.778 126.778 124.373 2.405 RESID 27 (V): HA 4.973 4.973 5.130 -0.157 RESID 27 (V): C 175.692 175.692 174.697 0.995 RESID 27 (V): CA 61.449 61.449 60.379 1.070 RESID 27 (V): CB 33.813 33.813 34.035 -0.222 RESID 27 (V): H 8.642 8.642 8.876 -0.234 RESID 28 (V): N 127.624 127.624 123.555 4.069 RESID 28 (V): HA 4.860 4.860 4.927 -0.067 RESID 28 (V): C 173.467 173.467 173.646 -0.179 RESID 28 (V): CA 60.454 60.454 59.035 1.419 RESID 28 (V): CB 34.952 34.952 35.653 -0.701 RESID 28 (V): H 8.656 8.656 8.972 -0.316 RESID 29 (R): N 123.905 123.905 124.831 -0.926 RESID 29 (R): HA 4.717 4.717 4.917 -0.200 RESID 29 (R): C 174.147 174.147 175.197 -1.050 RESID 29 (R): CA 54.866 54.866 54.535 0.331 RESID 29 (R): CB 34.191 34.191 32.812 1.379 RESID 29 (R): H 9.075 9.075 8.427 0.648 RESID 30 (W): N 116.284 116.284 123.590 -7.306 RESID 30 (W): HA 4.846 4.846 5.102 -0.256 RESID 30 (W): C 174.778 174.778 175.229 -0.451 RESID 30 (W): CA 57.535 57.535 54.754 2.781 RESID 30 (W): CB 30.298 30.298 30.762 -0.464 RESID 30 (W): H 7.512 7.512 7.975 -0.463 RESID 31 (S): HA 4.747 4.747 4.641 0.106 RESID 31 (S): C 172.773 172.773 174.500 -1.727 RESID 31 (S): CA 57.875 57.875 56.944 0.931 RESID 31 (S): CB 64.093 64.093 63.333 0.761 RESID 32 (R): N 122.062 122.062 128.795 -6.733 RESID 32 (R): HA 4.879 4.879 4.711 0.168 RESID 32 (R): C 175.788 175.788 174.911 0.877 RESID 32 (R): CA 55.285 55.285 55.889 -0.604 RESID 32 (R): CB 31.420 31.420 29.258 2.162 RESID 32 (R): H 8.337 8.337 7.899 0.438 RESID 33 (P): HA 4.476 4.476 4.611 -0.135 RESID 33 (P): C 175.739 175.739 177.079 -1.340 RESID 33 (P): CA 62.966 62.966 62.294 0.672 RESID 33 (P): CB 32.975 32.975 32.707 0.268 RESID 34 (Q): N 122.510 122.510 119.257 3.253 RESID 34 (Q): HA 4.154 4.154 4.271 -0.117 RESID 34 (Q): C 177.396 177.396 175.883 1.513 RESID 34 (Q): CA 57.503 57.503 56.344 1.159 RESID 34 (Q): CB 29.646 29.646 28.779 0.867 RESID 34 (Q): H 10.310 10.310 8.536 1.774 RESID 35 (A): N 123.797 123.797 122.820 0.977 RESID 35 (A): HA 4.478 4.478 4.396 0.082 RESID 35 (A): C 174.959 174.959 175.439 -0.480 RESID 35 (A): CA 50.867 50.867 50.752 0.115 RESID 35 (A): CB 19.170 19.170 19.003 0.167 RESID 35 (A): H 8.725 8.725 7.769 0.956 RESID 36 (P): HA 4.583 4.583 4.510 0.073 RESID 36 (P): C 175.555 175.555 175.652 -0.097 RESID 36 (P): CA 63.002 63.002 62.977 0.025 RESID 36 (P): CB 29.975 29.975 31.410 -1.435 RESID 37 (I): N 114.656 114.656 119.076 -4.420 RESID 37 (I): HA 4.400 4.400 4.611 -0.211 RESID 37 (I): C 176.204 176.204 175.553 0.651 RESID 37 (I): CA 61.111 61.111 59.285 1.826 RESID 37 (I): CB 41.642 41.642 40.308 1.334 RESID 37 (I): H 7.946 7.946 7.907 0.039 RESID 38 (T): N 109.332 109.332 114.659 -5.327 RESID 38 (T): HA 4.576 4.576 4.525 0.051 RESID 38 (T): C 175.325 175.325 175.450 -0.125 RESID 38 (T): CA 61.858 61.858 62.523 -0.665 RESID 38 (T): CB 69.971 69.971 70.198 -0.227 RESID 38 (T): H 9.767 9.767 8.971 0.796 RESID 39 (G): N 109.326 109.326 109.513 -0.187 RESID 39 (G): C 169.390 169.390 171.825 -2.435 RESID 39 (G): CA 45.640 45.640 46.040 -0.400 RESID 39 (G): H 7.641 7.641 7.950 -0.309 RESID 40 (Y): N 113.638 113.638 118.484 -4.846 RESID 40 (Y): HA 5.352 5.352 5.724 -0.372 RESID 40 (Y): C 174.719 174.719 175.064 -0.345 RESID 40 (Y): CA 56.989 56.989 56.499 0.490 RESID 40 (Y): CB 43.319 43.319 42.858 0.461 RESID 40 (Y): H 8.470 8.470 8.738 -0.268 RESID 41 (R): N 125.140 125.140 122.078 3.062 RESID 41 (R): HA 5.282 5.282 5.332 -0.050 RESID 41 (R): C 173.714 173.714 175.075 -1.361 RESID 41 (R): CA 55.769 55.769 53.930 1.839 RESID 41 (R): CB 34.701 34.701 32.524 2.177 RESID 41 (R): H 9.148 9.148 8.923 0.225 RESID 42 (I): N 126.999 126.999 122.099 4.900 RESID 42 (I): HA 5.342 5.342 5.107 0.235 RESID 42 (I): C 174.706 174.706 175.100 -0.394 RESID 42 (I): CA 58.783 58.783 60.852 -2.069 RESID 42 (I): CB 40.394 40.394 40.604 -0.210 RESID 42 (I): H 9.237 9.237 8.833 0.404 RESID 43 (V): N 126.775 126.775 128.498 -1.723 RESID 43 (V): HA 5.348 5.348 4.819 0.529 RESID 43 (V): C 175.795 175.795 175.440 0.355 RESID 43 (V): CA 60.604 60.604 60.946 -0.342 RESID 43 (V): CB 35.179 35.179 33.217 1.962 RESID 43 (V): H 9.369 9.369 9.034 0.335 RESID 44 (Y): N 122.788 122.788 125.947 -3.159 RESID 44 (Y): HA 6.244 6.244 6.006 0.238 RESID 44 (Y): C 174.353 174.353 174.717 -0.364 RESID 44 (Y): CA 55.410 55.410 54.243 1.167 RESID 44 (Y): CB 43.350 43.350 39.858 3.492 RESID 44 (Y): H 9.253 9.253 8.788 0.465 RESID 45 (S): N 114.339 114.339 116.144 -1.805 RESID 45 (S): HA 5.208 5.208 5.055 0.153 RESID 45 (S): C 171.693 171.693 172.335 -0.642 RESID 45 (S): CA 55.870 55.870 54.982 0.888 RESID 45 (S): CB 65.646 65.646 65.503 0.143 RESID 45 (S): H 8.797 8.797 9.070 -0.273 RESID 46 (P): HA 4.386 4.386 4.682 -0.296 RESID 46 (P): C 177.666 177.666 177.591 0.075 RESID 46 (P): CA 62.692 62.692 61.734 0.958 RESID 46 (P): CB 32.017 32.017 31.949 0.068 RESID 47 (S): N 118.732 118.732 120.045 -1.313 RESID 47 (S): HA 4.069 4.069 4.242 -0.173 RESID 47 (S): C 175.055 175.055 175.286 -0.231 RESID 47 (S): CA 60.992 60.992 60.242 0.750 RESID 47 (S): CB 63.541 63.541 63.559 -0.018 RESID 47 (S): H 8.648 8.648 8.830 -0.182 RESID 48 (V): N 117.213 117.213 113.046 4.167 RESID 48 (V): HA 4.082 4.082 4.500 -0.418 RESID 48 (V): C 175.456 175.456 175.133 0.323 RESID 48 (V): CA 62.987 62.987 61.637 1.350 RESID 48 (V): CB 32.869 32.869 32.294 0.575 RESID 48 (V): H 7.640 7.640 7.771 -0.131 RESID 49 (E): N 119.528 119.528 121.277 -1.749 RESID 49 (E): HA 4.148 4.148 4.547 -0.399 RESID 49 (E): C 176.081 176.081 175.095 0.986 RESID 49 (E): CA 57.174 57.174 55.043 2.131 RESID 49 (E): CB 30.168 30.168 32.824 -2.656 RESID 49 (E): H 8.150 8.150 7.191 0.960 RESID 50 (G): N 108.013 108.013 107.164 0.849 RESID 50 (G): C 173.617 173.617 173.963 -0.346 RESID 50 (G): CA 45.410 45.410 44.668 0.742 RESID 50 (G): H 8.144 8.144 8.454 -0.310 RESID 51 (S): N 115.893 115.893 117.506 -1.613 RESID 51 (S): HA 4.604 4.604 4.684 -0.080 RESID 51 (S): CA 58.145 58.145 57.720 0.425 RESID 51 (S): CB 64.429 64.429 63.133 1.296 RESID 51 (S): H 8.248 8.248 8.239 0.009 RESID 52 (S): HA 4.795 4.795 5.532 -0.737 RESID 52 (S): C 173.840 173.840 173.591 0.249 RESID 52 (S): CA 58.319 58.319 56.675 1.644 RESID 52 (S): CB 65.231 65.231 66.270 -1.039 RESID 53 (T): N 121.052 121.052 116.924 4.128 RESID 53 (T): HA 4.294 4.294 4.403 -0.109 RESID 53 (T): C 171.241 171.241 171.766 -0.525 RESID 53 (T): CA 62.799 62.799 61.833 0.966 RESID 53 (T): CB 70.995 70.995 72.602 -1.607 RESID 53 (T): H 8.344 8.344 8.454 -0.110 RESID 54 (E): N 125.190 125.190 124.993 0.197 RESID 54 (E): HA 5.614 5.614 5.508 0.105 RESID 54 (E): C 175.175 175.175 175.471 -0.296 RESID 54 (E): CA 54.512 54.512 54.385 0.128 RESID 54 (E): CB 33.671 33.671 31.519 2.152 RESID 54 (E): H 8.458 8.458 8.425 0.033 RESID 55 (L): N 125.745 125.745 127.115 -1.370 RESID 55 (L): HA 4.855 4.855 4.703 0.152 RESID 55 (L): C 175.121 175.121 175.317 -0.196 RESID 55 (L): CA 54.006 54.006 54.040 -0.034 RESID 55 (L): CB 45.736 45.736 44.717 1.019 RESID 55 (L): H 9.755 9.755 8.778 0.977 RESID 56 (N): N 120.517 120.517 118.989 1.528 RESID 56 (N): HA 5.564 5.564 5.706 -0.142 RESID 56 (N): C 174.180 174.180 174.531 -0.351 RESID 56 (N): CA 53.275 53.275 52.557 0.718 RESID 56 (N): CB 41.451 41.451 40.366 1.085 RESID 56 (N): H 8.727 8.727 8.481 0.246 RESID 57 (L): N 123.534 123.534 124.371 -0.837 RESID 57 (L): HA 5.135 5.135 5.101 0.034 RESID 57 (L): C 174.960 174.960 174.810 0.150 RESID 57 (L): CA 52.125 52.125 51.839 0.286 RESID 57 (L): CB 44.808 44.808 44.539 0.269 RESID 57 (L): H 9.075 9.075 8.738 0.337 RESID 58 (P): HA 5.055 5.055 4.596 0.459 RESID 58 (P): C 176.897 176.897 178.437 -1.540 RESID 58 (P): CA 62.590 62.590 62.550 0.040 RESID 58 (P): CB 33.867 33.867 32.202 1.665 RESID 59 (E): N 117.522 117.522 120.476 -2.954 RESID 59 (E): HA 3.981 3.981 4.115 -0.134 RESID 59 (E): C 175.246 175.246 176.802 -1.556 RESID 59 (E): CA 58.905 58.905 59.942 -1.037 RESID 59 (E): CB 28.924 28.924 28.952 -0.028 RESID 59 (E): H 8.905 8.905 8.877 0.028 RESID 60 (T): N 106.153 106.153 111.897 -5.744 RESID 60 (T): HA 4.155 4.155 4.410 -0.255 RESID 60 (T): C 175.087 175.087 173.443 1.644 RESID 60 (T): CA 61.646 61.646 60.605 1.041 RESID 60 (T): CB 69.638 69.638 68.149 1.489 RESID 60 (T): H 7.056 7.056 7.802 -0.746 RESID 61 (A): N 125.590 125.590 123.900 1.690 RESID 61 (A): HA 4.350 4.350 4.223 0.127 RESID 61 (A): C 176.988 176.988 175.779 1.209 RESID 61 (A): CA 53.470 53.470 52.282 1.188 RESID 61 (A): CB 21.224 21.224 19.999 1.225 RESID 61 (A): H 7.808 7.808 8.436 -0.628 RESID 62 (N): HA 3.663 3.663 3.784 -0.121 RESID 62 (N): C 171.666 171.666 172.732 -1.066 RESID 62 (N): CA 52.178 52.178 52.046 0.132 RESID 62 (N): CB 39.676 39.676 40.150 -0.474 RESID 63 (S): N 109.802 109.802 113.525 -3.723 RESID 63 (S): HA 4.341 4.341 4.472 -0.131 RESID 63 (S): C 172.378 172.378 172.446 -0.068 RESID 63 (S): CA 56.541 56.541 57.326 -0.785 RESID 63 (S): CB 65.498 65.498 65.001 0.497 RESID 63 (S): H 6.764 6.764 6.687 0.077 RESID 64 (V): N 117.873 117.873 122.131 -4.258 RESID 64 (V): HA 4.440 4.440 4.478 -0.038 RESID 64 (V): C 171.395 171.395 174.303 -2.908 RESID 64 (V): CA 60.744 60.744 60.183 0.561 RESID 64 (V): CB 35.091 35.091 35.781 -0.690 RESID 64 (V): H 8.793 8.793 8.772 0.021 RESID 65 (T): N 123.328 123.328 125.094 -1.766 RESID 65 (T): HA 4.703 4.703 4.563 0.140 RESID 65 (T): C 173.608 173.608 174.107 -0.499 RESID 65 (T): CA 62.094 62.094 62.335 -0.241 RESID 65 (T): CB 69.754 69.754 68.465 1.289 RESID 65 (T): H 8.377 8.377 8.507 -0.130 RESID 66 (L): N 130.029 130.029 128.564 1.465 RESID 66 (L): HA 4.351 4.351 4.200 0.151 RESID 66 (L): C 174.738 174.738 176.211 -1.473 RESID 66 (L): CA 53.558 53.558 54.608 -1.050 RESID 66 (L): CB 41.206 41.206 41.892 -0.686 RESID 66 (L): H 9.232 9.232 8.543 0.689 RESID 67 (S): N 117.107 117.107 115.167 1.940 RESID 67 (S): HA 4.936 4.936 5.026 -0.090 RESID 67 (S): C 172.509 172.509 174.014 -1.505 RESID 67 (S): CA 57.340 57.340 56.723 0.617 RESID 67 (S): CB 66.115 66.115 66.030 0.085 RESID 67 (S): H 8.174 8.174 8.273 -0.099 RESID 68 (D): N 116.924 116.924 119.052 -2.128 RESID 68 (D): HA 4.354 4.354 4.319 0.035 RESID 68 (D): C 175.654 175.654 175.184 0.470 RESID 68 (D): CA 55.602 55.602 55.772 -0.170 RESID 68 (D): CB 39.714 39.714 39.656 0.058 RESID 68 (D): H 9.003 9.003 8.275 0.728 RESID 69 (L): N 116.713 116.713 117.177 -0.464 RESID 69 (L): HA 4.336 4.336 4.238 0.098 RESID 69 (L): C 175.793 175.793 176.409 -0.616 RESID 69 (L): CA 53.547 53.547 54.884 -1.337 RESID 69 (L): CB 41.034 41.034 42.536 -1.502 RESID 69 (L): H 8.605 8.605 7.276 1.329 RESID 70 (Q): N 118.301 118.301 117.912 0.389 RESID 70 (Q): HA 4.766 4.766 4.885 -0.119 RESID 70 (Q): C 174.178 174.178 173.662 0.516 RESID 70 (Q): CA 52.948 52.948 52.594 0.354 RESID 70 (Q): CB 30.626 30.626 31.370 -0.744 RESID 70 (Q): H 8.288 8.288 8.416 -0.128 RESID 71 (P): HA 5.252 5.252 4.216 1.036 RESID 71 (P): C 177.837 177.837 177.596 0.241 RESID 71 (P): CA 63.098 63.098 63.688 -0.590 RESID 71 (P): CB 33.393 33.393 31.622 1.771 RESID 72 (G): N 111.077 111.077 111.791 -0.714 RESID 72 (G): C 174.621 174.621 173.441 1.180 RESID 72 (G): CA 47.226 47.226 45.456 1.770 RESID 72 (G): H 7.348 7.348 8.405 -1.057 RESID 73 (V): N 120.434 120.434 118.736 1.698 RESID 73 (V): HA 4.112 4.112 4.357 -0.245 RESID 73 (V): C 173.963 173.963 174.816 -0.853 RESID 73 (V): CA 61.694 61.694 60.453 1.241 RESID 73 (V): CB 35.423 35.423 35.519 -0.096 RESID 73 (V): H 7.670 7.670 8.464 -0.794 RESID 74 (Q): N 123.606 123.606 125.577 -1.971 RESID 74 (Q): HA 4.207 4.207 4.517 -0.310 RESID 74 (Q): C 174.283 174.283 174.501 -0.218 RESID 74 (Q): CA 56.505 56.505 55.347 1.158 RESID 74 (Q): CB 30.475 30.475 29.126 1.349 RESID 74 (Q): H 8.263 8.263 8.687 -0.424 RESID 75 (Y): N 127.153 127.153 127.024 0.129 RESID 75 (Y): HA 4.740 4.740 4.872 -0.132 RESID 75 (Y): C 174.412 174.412 174.657 -0.245 RESID 75 (Y): CA 59.183 59.183 57.106 2.077 RESID 75 (Y): CB 40.881 40.881 41.045 -0.164 RESID 75 (Y): H 8.916 8.916 8.945 -0.029 RESID 76 (N): N 120.363 120.363 123.660 -3.297 RESID 76 (N): HA 5.193 5.193 5.032 0.161 RESID 76 (N): C 174.903 174.903 174.469 0.434 RESID 76 (N): CA 52.839 52.839 52.918 -0.079 RESID 76 (N): CB 40.339 40.339 38.783 1.556 RESID 76 (N): H 9.014 9.014 8.977 0.037 RESID 77 (I): N 127.376 127.376 127.785 -0.409 RESID 77 (I): HA 4.648 4.648 4.370 0.278 RESID 77 (I): C 173.510 173.510 175.179 -1.669 RESID 77 (I): CA 61.356 61.356 61.242 0.114 RESID 77 (I): CB 40.911 40.911 38.309 2.602 RESID 77 (I): H 9.466 9.466 8.991 0.475 RESID 78 (T): N 124.282 124.282 126.343 -2.061 RESID 78 (T): HA 5.117 5.117 5.510 -0.393 RESID 78 (T): C 173.140 173.140 173.757 -0.617 RESID 78 (T): CA 61.961 61.961 60.946 1.015 RESID 78 (T): CB 70.244 70.244 69.471 0.773 RESID 78 (T): H 9.535 9.535 8.739 0.796 RESID 79 (I): N 125.033 125.033 126.327 -1.294 RESID 79 (I): HA 4.591 4.591 4.169 0.422 RESID 79 (I): C 173.827 173.827 174.738 -0.911 RESID 79 (I): CA 60.748 60.748 58.372 2.376 RESID 79 (I): CB 41.270 41.270 38.105 3.165 RESID 79 (I): H 8.974 8.974 8.346 0.628 RESID 80 (Y): N 122.647 122.647 124.198 -1.551 RESID 80 (Y): HA 4.519 4.519 4.616 -0.097 RESID 80 (Y): C 177.072 177.072 173.878 3.194 RESID 80 (Y): CA 56.401 56.401 55.789 0.612 RESID 80 (Y): CB 40.900 40.900 40.550 0.351 RESID 80 (Y): H 9.137 9.137 8.806 0.331 RESID 81 (A): N 124.412 124.412 128.756 -4.344 RESID 81 (A): HA 4.753 4.753 3.315 1.438 RESID 81 (A): C 175.811 175.811 175.360 0.451 RESID 81 (A): CA 51.657 51.657 50.984 0.673 RESID 81 (A): CB 21.316 21.316 18.657 2.659 RESID 81 (A): H 8.764 8.764 8.539 0.225 RESID 82 (V): N 120.278 120.278 124.539 -4.261 RESID 82 (V): HA 4.613 4.613 4.319 0.294 RESID 82 (V): C 174.662 174.662 174.391 0.271 RESID 82 (V): CA 61.179 61.179 60.953 0.226 RESID 82 (V): CB 34.671 34.671 35.164 -0.493 RESID 82 (V): H 8.276 8.276 8.410 -0.134 RESID 83 (E): N 127.125 127.125 127.105 0.020 RESID 83 (E): HA 4.537 4.537 4.730 -0.193 RESID 83 (E): C 175.133 175.133 177.368 -2.235 RESID 83 (E): CA 56.000 56.000 53.823 2.177 RESID 83 (E): CB 31.716 31.716 32.092 -0.376 RESID 83 (E): H 8.849 8.849 8.738 0.111 RESID 84 (E): N 125.009 125.009 122.664 2.345 RESID 84 (E): HA 3.682 3.682 4.041 -0.359 RESID 84 (E): C 174.988 174.988 177.061 -2.073 RESID 84 (E): CA 59.362 59.362 59.367 -0.005 RESID 84 (E): CB 27.722 27.722 29.991 -2.269 RESID 84 (E): H 8.952 8.952 8.980 -0.028 RESID 85 (N): N 119.010 119.010 113.587 5.423 RESID 85 (N): HA 4.706 4.706 4.822 -0.116 RESID 85 (N): C 174.499 174.499 174.217 0.282 RESID 85 (N): CA 53.953 53.953 52.962 0.992 RESID 85 (N): CB 39.030 39.030 39.673 -0.643 RESID 85 (N): H 8.412 8.412 8.701 -0.289 RESID 86 (Q): N 119.080 119.080 118.528 0.552 RESID 86 (Q): HA 4.604 4.604 4.581 0.023 RESID 86 (Q): C 174.270 174.270 173.908 0.362 RESID 86 (Q): CA 55.292 55.292 54.847 0.445 RESID 86 (Q): CB 32.011 32.011 32.989 -0.978 RESID 86 (Q): H 8.086 8.086 7.308 0.778 RESID 87 (E): N 120.589 120.589 120.047 0.542 RESID 87 (E): HA 5.214 5.214 4.827 0.387 RESID 87 (E): C 176.092 176.092 175.771 0.321 RESID 87 (E): CA 54.722 54.722 55.684 -0.962 RESID 87 (E): CB 33.715 33.715 32.815 0.900 RESID 87 (E): H 8.498 8.498 8.630 -0.132 RESID 88 (S): N 116.013 116.013 122.015 -6.002 RESID 88 (S): HA 4.547 4.547 4.554 -0.007 RESID 88 (S): C 175.202 175.202 175.320 -0.118 RESID 88 (S): CA 58.211 58.211 59.237 -1.026 RESID 88 (S): CB 66.959 66.959 64.058 2.901 RESID 88 (S): H 8.954 8.954 8.700 0.254 RESID 89 (T): N 114.798 114.798 114.716 0.082 RESID 89 (T): HA 4.520 4.520 4.289 0.231 RESID 89 (T): C 173.754 173.754 173.194 0.560 RESID 89 (T): CA 61.673 61.673 61.389 0.284 RESID 89 (T): CB 69.286 69.286 68.752 0.534 RESID 89 (T): H 8.559 8.559 8.367 0.192 RESID 90 (P): HA 4.155 4.155 4.382 -0.227 RESID 90 (P): C 177.970 177.970 176.275 1.695 RESID 90 (P): CA 62.725 62.725 61.753 0.972 RESID 90 (P): CB 32.403 32.403 32.715 -0.312 RESID 91 (V): N 120.679 120.679 123.743 -3.064 RESID 91 (V): HA 4.277 4.277 4.003 0.274 RESID 91 (V): C 173.958 173.958 174.792 -0.834 RESID 91 (V): CA 61.598 61.598 61.901 -0.303 RESID 91 (V): CB 33.947 33.947 32.107 1.840 RESID 91 (V): H 8.189 8.189 8.424 -0.235 RESID 92 (V): N 125.593 125.593 128.187 -2.594 RESID 92 (V): HA 5.007 5.007 4.691 0.316 RESID 92 (V): C 176.045 176.045 175.479 0.566 RESID 92 (V): CA 61.361 61.361 61.073 0.288 RESID 92 (V): CB 34.134 34.134 32.209 1.925 RESID 92 (V): H 8.300 8.300 8.418 -0.118 RESID 93 (I): N 127.733 127.733 125.485 2.248 RESID 93 (I): HA 4.416 4.416 4.614 -0.198 RESID 93 (I): C 174.071 174.071 174.676 -0.605 RESID 93 (I): CA 59.838 59.838 59.821 0.017 RESID 93 (I): CB 42.232 42.232 39.359 2.873 RESID 93 (I): H 9.471 9.471 9.003 0.468 RESID 94 (Q): N 123.610 123.610 127.308 -3.698 RESID 94 (Q): HA 5.541 5.541 4.936 0.605 RESID 94 (Q): C 175.328 175.328 175.095 0.233 RESID 94 (Q): CA 54.582 54.582 54.023 0.559 RESID 94 (Q): CB 32.029 32.029 28.978 3.051 RESID 94 (Q): H 8.522 8.522 8.678 -0.156 RESID 95 (Q): N 123.044 123.044 124.540 -1.496 RESID 95 (Q): HA 4.510 4.510 4.653 -0.143 RESID 95 (Q): C 173.530 173.530 174.484 -0.954 RESID 95 (Q): CA 54.922 54.922 54.235 0.687 RESID 95 (Q): CB 32.523 32.523 32.270 0.253 RESID 95 (Q): H 8.893 8.893 8.907 -0.014 RESID 96 (E): N 128.881 128.881 125.997 2.884 RESID 96 (E): HA 5.743 5.743 4.722 1.021 RESID 96 (E): C 178.926 178.926 176.425 2.501 RESID 96 (E): CA 54.819 54.819 55.044 -0.225 RESID 96 (E): CB 31.525 31.525 31.008 0.517 RESID 96 (E): H 8.913 8.913 8.736 0.177 RESID 97 (T): N 116.022 116.022 120.010 -3.988 RESID 97 (T): HA 4.344 4.344 4.415 -0.071 RESID 97 (T): C 176.660 176.660 175.965 0.695 RESID 97 (T): CA 61.453 61.453 62.545 -1.092 RESID 97 (T): CB 69.742 69.742 69.512 0.230 RESID 97 (T): H 8.740 8.740 8.788 -0.048 RESID 98 (T): N 110.068 110.068 121.336 -11.268 RESID 98 (T): HA 4.270 4.270 4.087 0.183 RESID 98 (T): C 173.859 173.859 175.681 -1.822 RESID 98 (T): CA 62.659 62.659 65.182 -2.523 RESID 98 (T): CB 69.654 69.654 68.951 0.703 RESID 98 (T): H 7.287 7.287 8.791 -1.504 RESID 99 (G): N 103.540 103.540 109.984 -6.444 RESID 99 (G): C 174.225 174.225 173.380 0.845 RESID 99 (G): CA 44.955 44.955 45.394 -0.439 RESID 99 (G): H 8.033 8.033 7.496 0.537 RESID 100 (T): N 114.887 114.887 119.684 -4.797 RESID 100 (T): HA 4.623 4.623 4.652 -0.029 RESID 100 (T): C 172.336 172.336 173.472 -1.136 RESID 100 (T): CA 59.775 59.775 59.666 0.109 RESID 100 (T): CB 70.644 70.644 69.188 1.456 RESID 100 (T): H 8.055 8.055 8.055 0.000 RESID 101 (P): HA 4.499 4.499 4.406 0.093 RESID 101 (P): C 177.344 177.344 175.722 1.622 RESID 101 (P): CA 63.108 63.108 63.616 -0.508 RESID 101 (P): CB 32.286 32.286 29.926 2.360 RESID 102 (R): N 122.476 122.476 117.994 4.482 RESID 102 (R): HA 4.314 4.314 4.444 -0.130 RESID 102 (R): C 176.790 176.790 176.878 -0.088 RESID 102 (R): CA 56.404 56.404 56.225 0.179 RESID 102 (R): CB 31.265 31.265 30.066 1.199 RESID 102 (R): H 8.771 8.771 8.577 0.194 RESID 103 (S): HA 4.523 4.523 4.290 0.233 RESID 103 (S): CA 58.311 58.311 60.587 -2.276 RESID 103 (S): CB 64.168 64.168 63.056 1.112 RESID 104 (D): N 122.461 122.461 121.020 1.441 RESID 104 (D): HA 4.648 4.648 4.751 -0.103 RESID 104 (D): CA 54.566 54.566 53.757 0.809 RESID 104 (D): CB 41.383 41.383 40.386 0.997 RESID 104 (D): H 8.418 8.418 8.171 0.247 RESID 105 (G): N 109.250 109.250 110.443 -1.193 RESID 105 (G): C 173.987 173.987 174.547 -0.560 RESID 105 (G): CA 45.773 45.773 45.197 0.576 RESID 105 (G): H 8.390 8.390 7.800 0.590 N HA C CA CB H RESID 7 (T): ----- 0.154 ----- -2.336 1.328 ----- RESID 8 (T): 2.207 0.112 -0.110 -1.081 1.662 0.171 RESID 9 (A): 1.566 -0.504 0.098 1.858 -1.305 0.902 RESID 10 (P): ----- -0.160 -0.416 0.228 -0.912 ----- RESID 11 (D): -4.791 -0.276 -2.014 -0.856 -2.546 0.553 RESID 12 (A): -2.939 -0.231 0.642 0.856 -0.702 -0.385 RESID 13 (P): ----- -0.516 ----- -0.353 0.424 ----- RESID 14 (P): ----- 0.113 -0.619 0.355 0.400 ----- RESID 15 (D): -1.898 0.133 -1.646 0.409 1.382 0.039 RESID 16 (P): ----- 0.621 1.185 0.598 -1.623 ----- RESID 17 (T): -0.544 -0.011 -1.783 -0.558 1.929 0.789 RESID 18 (V): -4.005 0.194 -0.245 -0.185 -0.281 -0.124 RESID 19 (D): 1.278 0.093 -0.317 -0.365 2.144 0.084 RESID 20 (Q): -2.737 -0.198 -0.373 1.155 -0.688 -0.176 RESID 21 (V): -0.736 0.511 -1.152 -0.497 1.012 -0.170 RESID 22 (D): 2.695 -0.246 -0.552 1.074 -2.626 0.174 RESID 23 (D): -3.132 0.202 -0.163 -1.108 -0.013 -0.794 RESID 24 (T): -8.676 0.107 0.983 -0.941 2.502 -0.457 RESID 25 (S): 1.818 0.244 -0.343 -0.286 1.675 0.155 RESID 26 (I): -2.915 -0.405 0.223 0.497 1.884 -0.458 RESID 27 (V): 2.405 -0.157 0.995 1.070 -0.222 -0.234 RESID 28 (V): 4.069 -0.067 -0.179 1.419 -0.701 -0.316 RESID 29 (R): -0.926 -0.200 -1.050 0.331 1.379 0.648 RESID 30 (W): -7.306 -0.256 -0.451 2.781 -0.464 -0.463 RESID 31 (S): ----- 0.106 -1.727 0.931 0.761 ----- RESID 32 (R): -6.733 0.168 0.877 -0.604 2.162 0.438 RESID 33 (P): ----- -0.135 -1.340 0.672 0.268 ----- RESID 34 (Q): 3.253 -0.117 1.513 1.159 0.867 1.774 RESID 35 (A): 0.977 0.082 -0.480 0.115 0.167 0.956 RESID 36 (P): ----- 0.073 -0.097 0.025 -1.435 ----- RESID 37 (I): -4.420 -0.211 0.651 1.826 1.334 0.039 RESID 38 (T): -5.327 0.051 -0.125 -0.665 -0.227 0.796 RESID 39 (G): -0.187 ----- -2.435 -0.400 ----- -0.309 RESID 40 (Y): -4.846 -0.372 -0.345 0.490 0.461 -0.268 RESID 41 (R): 3.062 -0.050 -1.361 1.839 2.177 0.225 RESID 42 (I): 4.900 0.235 -0.394 -2.069 -0.210 0.404 RESID 43 (V): -1.723 0.529 0.355 -0.342 1.962 0.335 RESID 44 (Y): -3.159 0.238 -0.364 1.167 3.492 0.465 RESID 45 (S): -1.805 0.153 -0.642 0.888 0.143 -0.273 RESID 46 (P): ----- -0.296 0.075 0.958 0.068 ----- RESID 47 (S): -1.313 -0.173 -0.231 0.750 -0.018 -0.182 RESID 48 (V): 4.167 -0.418 0.323 1.350 0.575 -0.131 RESID 49 (E): -1.749 -0.399 0.986 2.131 -2.656 0.960 RESID 50 (G): 0.849 ----- -0.346 0.742 ----- -0.310 RESID 51 (S): -1.613 -0.080 ----- 0.425 1.296 0.009 RESID 52 (S): ----- -0.737 0.249 1.644 -1.039 ----- RESID 53 (T): 4.128 -0.109 -0.525 0.966 -1.607 -0.110 RESID 54 (E): 0.197 0.105 -0.296 0.128 2.152 0.033 RESID 55 (L): -1.370 0.152 -0.196 -0.034 1.019 0.977 RESID 56 (N): 1.528 -0.142 -0.351 0.718 1.085 0.246 RESID 57 (L): -0.837 0.034 0.150 0.286 0.269 0.337 RESID 58 (P): ----- 0.459 -1.540 0.040 1.665 ----- RESID 59 (E): -2.954 -0.134 -1.556 -1.037 -0.028 0.028 RESID 60 (T): -5.744 -0.255 1.644 1.041 1.489 -0.746 RESID 61 (A): 1.690 0.127 1.209 1.188 1.225 -0.628 RESID 62 (N): ----- -0.121 -1.066 0.132 -0.474 ----- RESID 63 (S): -3.723 -0.131 -0.068 -0.785 0.497 0.077 RESID 64 (V): -4.258 -0.038 -2.908 0.561 -0.690 0.021 RESID 65 (T): -1.766 0.140 -0.499 -0.241 1.289 -0.130 RESID 66 (L): 1.465 0.151 -1.473 -1.050 -0.686 0.689 RESID 67 (S): 1.940 -0.090 -1.505 0.617 0.085 -0.099 RESID 68 (D): -2.128 0.035 0.470 -0.170 0.058 0.728 RESID 69 (L): -0.464 0.098 -0.616 -1.337 -1.502 1.329 RESID 70 (Q): 0.389 -0.119 0.516 0.354 -0.744 -0.128 RESID 71 (P): ----- 1.036 0.241 -0.590 1.771 ----- RESID 72 (G): -0.714 ----- 1.180 1.770 ----- -1.057 RESID 73 (V): 1.698 -0.245 -0.853 1.241 -0.096 -0.794 RESID 74 (Q): -1.971 -0.310 -0.218 1.158 1.349 -0.424 RESID 75 (Y): 0.129 -0.132 -0.245 2.077 -0.164 -0.029 RESID 76 (N): -3.297 0.161 0.434 -0.079 1.556 0.037 RESID 77 (I): -0.409 0.278 -1.669 0.114 2.602 0.475 RESID 78 (T): -2.061 -0.393 -0.617 1.015 0.773 0.796 RESID 79 (I): -1.294 0.422 -0.911 2.376 3.165 0.628 RESID 80 (Y): -1.551 -0.097 3.194 0.612 0.351 0.331 RESID 81 (A): -4.344 1.438 0.451 0.673 2.659 0.225 RESID 82 (V): -4.261 0.294 0.271 0.226 -0.493 -0.134 RESID 83 (E): 0.020 -0.193 -2.235 2.177 -0.376 0.111 RESID 84 (E): 2.345 -0.359 -2.073 -0.005 -2.269 -0.028 RESID 85 (N): 5.423 -0.116 0.282 0.992 -0.643 -0.289 RESID 86 (Q): 0.552 0.023 0.362 0.445 -0.978 0.778 RESID 87 (E): 0.542 0.387 0.321 -0.962 0.900 -0.132 RESID 88 (S): -6.002 -0.007 -0.118 -1.026 2.901 0.254 RESID 89 (T): 0.082 0.231 0.560 0.284 0.534 0.192 RESID 90 (P): ----- -0.227 1.695 0.972 -0.312 ----- RESID 91 (V): -3.064 0.274 -0.834 -0.303 1.840 -0.235 RESID 92 (V): -2.594 0.316 0.566 0.288 1.925 -0.118 RESID 93 (I): 2.248 -0.198 -0.605 0.017 2.873 0.468 RESID 94 (Q): -3.698 0.605 0.233 0.559 3.051 -0.156 RESID 95 (Q): -1.496 -0.143 -0.954 0.687 0.253 -0.014 RESID 96 (E): 2.884 1.021 2.501 -0.225 0.517 0.177 RESID 97 (T): -3.988 -0.071 0.695 -1.092 0.230 -0.048 RESID 98 (T): -11.268 0.183 -1.822 -2.523 0.703 -1.504 RESID 99 (G): -6.444 ----- 0.845 -0.439 ----- 0.537 RESID 100 (T): -4.797 -0.029 -1.136 0.109 1.456 0.000 RESID 101 (P): ----- 0.093 1.622 -0.508 2.360 ----- RESID 102 (R): 4.482 -0.130 -0.088 0.179 1.199 0.194 RESID 103 (S): ----- 0.233 ----- -2.276 1.112 ----- RESID 104 (D): 1.441 -0.103 ----- 0.809 0.997 0.247 RESID 105 (G): -1.193 ----- -0.560 0.576 ----- 0.590 DATA CS_STAT_INFO N RMS: 3.430 ppm Count: 83 Average Difference: 1.141 +/- 3.255 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 105 Average Difference: -0.018 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 1.072 ppm Count: 94 Average Difference: 0.215 +/- 1.056 ppm DATA CS_STAT_INFO CA RMS: 1.046 ppm Count: 100 Average Difference: -0.279 +/- 1.013 ppm DATA CS_STAT_INFO CB RMS: 1.493 ppm Count: 95 Average Difference: -0.591 +/- 1.378 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 83 Average Difference: -0.103 +/- 0.520 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.623 4.623 4.618 0.005 RESID 3 (H): CA 56.936 56.936 56.669 0.267 RESID 3 (H): CB 31.271 31.271 30.320 0.951 RESID 7 (T): HA 4.470 4.470 3.960 0.510 RESID 7 (T): CA 61.923 61.923 62.905 -0.982 RESID 7 (T): CB 70.142 70.142 67.609 2.533 RESID 8 (T): N 116.706 116.706 113.424 3.282 RESID 8 (T): HA 4.371 4.371 4.025 0.346 RESID 8 (T): C 173.590 173.590 173.028 0.562 RESID 8 (T): CA 61.606 61.606 63.547 -1.941 RESID 8 (T): CB 70.303 70.303 69.254 1.049 RESID 8 (T): H 8.238 8.238 7.725 0.513 RESID 9 (A): N 127.030 127.030 127.376 -0.346 RESID 9 (A): HA 4.293 4.293 4.691 -0.398 RESID 9 (A): C 175.005 175.005 175.441 -0.436 RESID 9 (A): CA 50.813 50.813 49.693 1.120 RESID 9 (A): CB 18.430 18.430 20.285 -1.855 RESID 9 (A): H 8.220 8.220 8.250 -0.030 RESID 10 (P): HA 4.329 4.329 4.552 -0.223 RESID 10 (P): C 175.138 175.138 175.416 -0.278 RESID 10 (P): CA 62.797 62.797 62.355 0.442 RESID 10 (P): CB 31.837 31.837 32.454 -0.617 RESID 11 (D): N 116.244 116.244 118.330 -2.086 RESID 11 (D): HA 4.410 4.410 4.776 -0.366 RESID 11 (D): C 174.009 174.009 175.056 -1.047 RESID 11 (D): CA 53.383 53.383 53.227 0.156 RESID 11 (D): CB 39.829 39.829 44.321 -4.492 RESID 11 (D): H 9.038 9.038 8.254 0.784 RESID 12 (A): N 120.012 120.012 123.765 -3.753 RESID 12 (A): HA 4.467 4.467 4.615 -0.148 RESID 12 (A): C 175.669 175.669 175.158 0.511 RESID 12 (A): CA 50.240 50.240 50.160 0.080 RESID 12 (A): CB 17.910 17.910 18.578 -0.668 RESID 12 (A): H 7.944 7.944 8.010 -0.066 RESID 13 (P): HA 4.489 4.489 4.927 -0.438 RESID 13 (P): CA 61.325 61.325 61.826 -0.501 RESID 13 (P): CB 31.829 31.829 31.403 0.426 RESID 14 (P): HA 4.486 4.486 4.322 0.164 RESID 14 (P): C 175.966 175.966 176.268 -0.302 RESID 14 (P): CA 62.995 62.995 62.773 0.222 RESID 14 (P): CB 32.629 32.629 32.483 0.146 RESID 15 (D): N 117.405 117.405 119.514 -2.109 RESID 15 (D): HA 4.558 4.558 4.363 0.195 RESID 15 (D): C 173.011 173.011 174.833 -1.822 RESID 15 (D): CA 54.230 54.230 53.636 0.594 RESID 15 (D): CB 41.322 41.322 40.020 1.302 RESID 15 (D): H 8.470 8.470 8.477 -0.007 RESID 16 (P): HA 5.352 5.352 4.783 0.569 RESID 16 (P): C 177.534 177.534 176.633 0.901 RESID 16 (P): CA 63.604 63.604 63.188 0.416 RESID 16 (P): CB 31.484 31.484 32.859 -1.375 RESID 17 (T): N 117.955 117.955 118.799 -0.844 RESID 17 (T): HA 4.563 4.563 4.553 0.010 RESID 17 (T): C 172.578 172.578 174.224 -1.646 RESID 17 (T): CA 61.093 61.093 61.482 -0.389 RESID 17 (T): CB 72.478 72.478 70.392 2.086 RESID 17 (T): H 9.415 9.415 8.712 0.703 RESID 18 (V): N 124.494 124.494 128.577 -4.083 RESID 18 (V): HA 4.372 4.372 4.237 0.135 RESID 18 (V): C 175.392 175.392 175.906 -0.514 RESID 18 (V): CA 62.850 62.850 63.109 -0.259 RESID 18 (V): CB 32.074 32.074 31.922 0.153 RESID 18 (V): H 8.645 8.645 8.770 -0.125 RESID 19 (D): N 129.904 129.904 128.368 1.536 RESID 19 (D): HA 4.723 4.723 4.623 0.100 RESID 19 (D): C 175.427 175.427 175.773 -0.346 RESID 19 (D): CA 54.903 54.903 55.398 -0.495 RESID 19 (D): CB 44.271 44.271 42.112 2.159 RESID 19 (D): H 8.805 8.805 8.666 0.139 RESID 20 (Q): N 115.835 115.835 118.277 -2.442 RESID 20 (Q): HA 4.450 4.450 4.610 -0.160 RESID 20 (Q): C 173.593 173.593 173.916 -0.323 RESID 20 (Q): CA 55.945 55.945 55.039 0.906 RESID 20 (Q): CB 31.989 31.989 33.041 -1.052 RESID 20 (Q): H 7.431 7.431 7.554 -0.123 RESID 21 (V): N 122.956 122.956 123.445 -0.489 RESID 21 (V): HA 4.719 4.719 4.269 0.450 RESID 21 (V): C 173.753 173.753 174.526 -0.773 RESID 21 (V): CA 61.319 61.319 61.773 -0.454 RESID 21 (V): CB 35.003 35.003 33.701 1.302 RESID 21 (V): H 8.317 8.317 8.449 -0.132 RESID 22 (D): N 129.722 129.722 125.793 3.929 RESID 22 (D): HA 4.754 4.754 4.850 -0.096 RESID 22 (D): C 176.114 176.114 175.359 0.755 RESID 22 (D): CA 53.639 53.639 52.662 0.977 RESID 22 (D): CB 41.377 41.377 44.710 -3.333 RESID 22 (D): H 8.778 8.778 8.514 0.264 RESID 23 (D): N 115.970 115.970 117.342 -1.372 RESID 23 (D): HA 4.634 4.634 4.548 0.086 RESID 23 (D): C 175.820 175.820 176.555 -0.735 RESID 23 (D): CA 56.327 56.327 56.819 -0.492 RESID 23 (D): CB 40.906 40.906 40.905 0.001 RESID 23 (D): H 8.049 8.049 8.600 -0.551 RESID 24 (T): N 97.756 97.756 108.206 -10.450 RESID 24 (T): HA 4.566 4.566 4.455 0.111 RESID 24 (T): C 174.274 174.274 173.374 0.900 RESID 24 (T): CA 59.595 59.595 60.605 -1.010 RESID 24 (T): CB 71.670 71.670 68.779 2.891 RESID 24 (T): H 7.392 7.392 8.127 -0.735 RESID 25 (S): N 116.249 116.249 116.350 -0.101 RESID 25 (S): HA 5.440 5.440 5.296 0.144 RESID 25 (S): C 171.891 171.891 172.366 -0.475 RESID 25 (S): CA 57.670 57.670 58.190 -0.520 RESID 25 (S): CB 67.439 67.439 66.085 1.354 RESID 25 (S): H 7.693 7.693 7.681 0.012 RESID 26 (I): N 118.594 118.594 123.522 -4.928 RESID 26 (I): HA 4.414 4.414 4.694 -0.280 RESID 26 (I): C 174.020 174.020 173.558 0.462 RESID 26 (I): CA 61.134 61.134 60.611 0.523 RESID 26 (I): CB 45.088 45.088 42.866 2.222 RESID 26 (I): H 8.141 8.141 8.657 -0.516 RESID 27 (V): N 126.778 126.778 125.722 1.056 RESID 27 (V): HA 4.973 4.973 5.181 -0.208 RESID 27 (V): C 175.692 175.692 174.870 0.822 RESID 27 (V): CA 61.449 61.449 59.696 1.753 RESID 27 (V): CB 33.813 33.813 33.251 0.562 RESID 27 (V): H 8.642 8.642 8.885 -0.243 RESID 28 (V): N 127.624 127.624 123.564 4.060 RESID 28 (V): HA 4.860 4.860 4.955 -0.095 RESID 28 (V): C 173.467 173.467 173.763 -0.296 RESID 28 (V): CA 60.454 60.454 59.284 1.170 RESID 28 (V): CB 34.952 34.952 35.656 -0.704 RESID 28 (V): H 8.656 8.656 8.971 -0.315 RESID 29 (R): N 123.905 123.905 125.329 -1.424 RESID 29 (R): HA 4.717 4.717 4.925 -0.208 RESID 29 (R): C 174.147 174.147 175.232 -1.085 RESID 29 (R): CA 54.866 54.866 54.592 0.274 RESID 29 (R): CB 34.191 34.191 32.995 1.196 RESID 29 (R): H 9.075 9.075 8.473 0.602 RESID 30 (W): N 116.284 116.284 123.681 -7.397 RESID 30 (W): HA 4.846 4.846 5.111 -0.265 RESID 30 (W): C 174.778 174.778 175.161 -0.383 RESID 30 (W): CA 57.535 57.535 54.703 2.832 RESID 30 (W): CB 30.298 30.298 30.879 -0.581 RESID 30 (W): H 7.512 7.512 8.061 -0.549 RESID 31 (S): HA 4.747 4.747 4.660 0.087 RESID 31 (S): C 172.773 172.773 174.473 -1.700 RESID 31 (S): CA 57.875 57.875 56.730 1.145 RESID 31 (S): CB 64.093 64.093 63.270 0.823 RESID 32 (R): N 122.062 122.062 128.845 -6.783 RESID 32 (R): HA 4.879 4.879 4.682 0.197 RESID 32 (R): C 175.788 175.788 174.903 0.885 RESID 32 (R): CA 55.285 55.285 56.081 -0.796 RESID 32 (R): CB 31.420 31.420 29.321 2.099 RESID 32 (R): H 8.337 8.337 7.884 0.453 RESID 33 (P): HA 4.476 4.476 4.622 -0.146 RESID 33 (P): C 175.739 175.739 176.970 -1.231 RESID 33 (P): CA 62.966 62.966 62.133 0.833 RESID 33 (P): CB 32.975 32.975 32.804 0.171 RESID 34 (Q): N 122.510 122.510 120.802 1.708 RESID 34 (Q): HA 4.154 4.154 4.214 -0.060 RESID 34 (Q): C 177.396 177.396 175.822 1.574 RESID 34 (Q): CA 57.503 57.503 56.701 0.802 RESID 34 (Q): CB 29.646 29.646 28.823 0.823 RESID 34 (Q): H 10.310 10.310 8.586 1.724 RESID 35 (A): N 123.797 123.797 124.153 -0.356 RESID 35 (A): HA 4.478 4.478 4.392 0.086 RESID 35 (A): C 174.959 174.959 175.638 -0.679 RESID 35 (A): CA 50.867 50.867 50.409 0.458 RESID 35 (A): CB 19.170 19.170 18.907 0.264 RESID 35 (A): H 8.725 8.725 7.822 0.903 RESID 36 (P): HA 4.583 4.583 4.487 0.096 RESID 36 (P): C 175.555 175.555 175.704 -0.149 RESID 36 (P): CA 63.002 63.002 63.192 -0.190 RESID 36 (P): CB 29.975 29.975 31.197 -1.222 RESID 37 (I): N 114.656 114.656 118.865 -4.209 RESID 37 (I): HA 4.400 4.400 4.613 -0.213 RESID 37 (I): C 176.204 176.204 175.440 0.764 RESID 37 (I): CA 61.111 61.111 59.045 2.066 RESID 37 (I): CB 41.642 41.642 40.526 1.116 RESID 37 (I): H 7.946 7.946 7.859 0.087 RESID 38 (T): N 109.332 109.332 114.280 -4.948 RESID 38 (T): HA 4.576 4.576 4.844 -0.268 RESID 38 (T): C 175.325 175.325 175.467 -0.142 RESID 38 (T): CA 61.858 61.858 61.927 -0.069 RESID 38 (T): CB 69.971 69.971 70.377 -0.406 RESID 38 (T): H 9.767 9.767 9.003 0.764 RESID 39 (G): N 109.326 109.326 109.690 -0.364 RESID 39 (G): C 169.390 169.390 171.818 -2.428 RESID 39 (G): CA 45.640 45.640 45.986 -0.346 RESID 39 (G): H 7.641 7.641 7.929 -0.288 RESID 40 (Y): N 113.638 113.638 118.373 -4.735 RESID 40 (Y): HA 5.352 5.352 5.732 -0.380 RESID 40 (Y): C 174.719 174.719 175.182 -0.463 RESID 40 (Y): CA 56.989 56.989 56.280 0.709 RESID 40 (Y): CB 43.319 43.319 42.796 0.523 RESID 40 (Y): H 8.470 8.470 8.736 -0.266 RESID 41 (R): N 125.140 125.140 122.097 3.043 RESID 41 (R): HA 5.282 5.282 5.234 0.048 RESID 41 (R): C 173.714 173.714 175.085 -1.371 RESID 41 (R): CA 55.769 55.769 54.024 1.745 RESID 41 (R): CB 34.701 34.701 32.450 2.251 RESID 41 (R): H 9.148 9.148 8.923 0.225 RESID 42 (I): N 126.999 126.999 121.924 5.075 RESID 42 (I): HA 5.342 5.342 5.094 0.248 RESID 42 (I): C 174.706 174.706 175.045 -0.339 RESID 42 (I): CA 58.783 58.783 60.888 -2.105 RESID 42 (I): CB 40.394 40.394 40.656 -0.261 RESID 42 (I): H 9.237 9.237 8.843 0.394 RESID 43 (V): N 126.775 126.775 128.617 -1.842 RESID 43 (V): HA 5.348 5.348 4.944 0.404 RESID 43 (V): C 175.795 175.795 175.533 0.262 RESID 43 (V): CA 60.604 60.604 60.874 -0.270 RESID 43 (V): CB 35.179 35.179 33.287 1.892 RESID 43 (V): H 9.369 9.369 9.027 0.342 RESID 44 (Y): N 122.788 122.788 125.833 -3.045 RESID 44 (Y): HA 6.244 6.244 5.900 0.344 RESID 44 (Y): C 174.353 174.353 174.376 -0.023 RESID 44 (Y): CA 55.410 55.410 54.174 1.236 RESID 44 (Y): CB 43.350 43.350 39.866 3.484 RESID 44 (Y): H 9.253 9.253 8.928 0.325 RESID 45 (S): N 114.339 114.339 117.276 -2.937 RESID 45 (S): HA 5.208 5.208 4.914 0.294 RESID 45 (S): C 171.693 171.693 172.031 -0.338 RESID 45 (S): CA 55.870 55.870 54.827 1.043 RESID 45 (S): CB 65.646 65.646 65.773 -0.127 RESID 45 (S): H 8.797 8.797 8.982 -0.185 RESID 46 (P): HA 4.386 4.386 4.610 -0.224 RESID 46 (P): C 177.666 177.666 176.694 0.972 RESID 46 (P): CA 62.692 62.692 62.620 0.072 RESID 46 (P): CB 32.017 32.017 31.979 0.038 RESID 47 (S): N 118.732 118.732 117.992 0.740 RESID 47 (S): HA 4.069 4.069 4.239 -0.170 RESID 47 (S): C 175.055 175.055 175.573 -0.518 RESID 47 (S): CA 60.992 60.992 60.595 0.397 RESID 47 (S): CB 63.541 63.541 63.431 0.110 RESID 47 (S): H 8.648 8.648 8.452 0.196 RESID 48 (V): N 117.213 117.213 114.278 2.935 RESID 48 (V): HA 4.082 4.082 4.213 -0.131 RESID 48 (V): C 175.456 175.456 175.092 0.364 RESID 48 (V): CA 62.987 62.987 62.391 0.596 RESID 48 (V): CB 32.869 32.869 32.920 -0.051 RESID 48 (V): H 7.640 7.640 7.748 -0.108 RESID 49 (E): N 119.528 119.528 119.622 -0.094 RESID 49 (E): HA 4.148 4.148 4.350 -0.202 RESID 49 (E): C 176.081 176.081 174.591 1.490 RESID 49 (E): CA 57.174 57.174 56.911 0.263 RESID 49 (E): CB 30.168 30.168 31.149 -0.981 RESID 49 (E): H 8.150 8.150 7.582 0.568 RESID 50 (G): N 108.013 108.013 110.916 -2.903 RESID 50 (G): C 173.617 173.617 172.918 0.699 RESID 50 (G): CA 45.410 45.410 44.721 0.689 RESID 50 (G): H 8.144 8.144 8.306 -0.162 RESID 51 (S): N 115.893 115.893 117.808 -1.915 RESID 51 (S): HA 4.604 4.604 4.760 -0.156 RESID 51 (S): CA 58.145 58.145 57.512 0.633 RESID 51 (S): CB 64.429 64.429 63.524 0.905 RESID 51 (S): H 8.248 8.248 8.341 -0.093 RESID 52 (S): HA 4.795 4.795 5.554 -0.759 RESID 52 (S): C 173.840 173.840 173.643 0.197 RESID 52 (S): CA 58.319 58.319 57.643 0.676 RESID 52 (S): CB 65.231 65.231 66.280 -1.049 RESID 53 (T): N 121.052 121.052 119.282 1.770 RESID 53 (T): HA 4.294 4.294 4.451 -0.157 RESID 53 (T): C 171.241 171.241 171.719 -0.478 RESID 53 (T): CA 62.799 62.799 61.357 1.442 RESID 53 (T): CB 70.995 70.995 71.893 -0.898 RESID 53 (T): H 8.344 8.344 8.547 -0.203 RESID 54 (E): N 125.190 125.190 125.414 -0.224 RESID 54 (E): HA 5.614 5.614 5.590 0.024 RESID 54 (E): C 175.175 175.175 175.454 -0.279 RESID 54 (E): CA 54.512 54.512 54.387 0.125 RESID 54 (E): CB 33.671 33.671 31.654 2.017 RESID 54 (E): H 8.458 8.458 8.454 0.004 RESID 55 (L): N 125.745 125.745 126.430 -0.685 RESID 55 (L): HA 4.855 4.855 4.683 0.172 RESID 55 (L): C 175.121 175.121 175.235 -0.114 RESID 55 (L): CA 54.006 54.006 53.857 0.149 RESID 55 (L): CB 45.736 45.736 44.736 1.000 RESID 55 (L): H 9.755 9.755 8.763 0.992 RESID 56 (N): N 120.517 120.517 120.433 0.084 RESID 56 (N): HA 5.564 5.564 5.578 -0.014 RESID 56 (N): C 174.180 174.180 174.177 0.003 RESID 56 (N): CA 53.275 53.275 52.203 1.072 RESID 56 (N): CB 41.451 41.451 39.900 1.551 RESID 56 (N): H 8.727 8.727 8.519 0.208 RESID 57 (L): N 123.534 123.534 126.655 -3.121 RESID 57 (L): HA 5.135 5.135 5.012 0.123 RESID 57 (L): C 174.960 174.960 174.966 -0.006 RESID 57 (L): CA 52.125 52.125 51.753 0.372 RESID 57 (L): CB 44.808 44.808 43.714 1.094 RESID 57 (L): H 9.075 9.075 8.590 0.485 RESID 58 (P): HA 5.055 5.055 4.437 0.618 RESID 58 (P): C 176.897 176.897 178.244 -1.347 RESID 58 (P): CA 62.590 62.590 63.196 -0.606 RESID 58 (P): CB 33.867 33.867 31.961 1.906 RESID 59 (E): N 117.522 117.522 122.197 -4.675 RESID 59 (E): HA 3.981 3.981 4.167 -0.186 RESID 59 (E): C 175.246 175.246 177.041 -1.795 RESID 59 (E): CA 58.905 58.905 60.057 -1.152 RESID 59 (E): CB 28.924 28.924 29.033 -0.109 RESID 59 (E): H 8.905 8.905 8.940 -0.035 RESID 60 (T): N 106.153 106.153 112.071 -5.918 RESID 60 (T): HA 4.155 4.155 4.364 -0.209 RESID 60 (T): C 175.087 175.087 173.569 1.518 RESID 60 (T): CA 61.646 61.646 60.578 1.068 RESID 60 (T): CB 69.638 69.638 68.231 1.407 RESID 60 (T): H 7.056 7.056 7.908 -0.852 RESID 61 (A): N 125.590 125.590 123.660 1.930 RESID 61 (A): HA 4.350 4.350 4.141 0.209 RESID 61 (A): C 176.988 176.988 175.893 1.095 RESID 61 (A): CA 53.470 53.470 52.585 0.885 RESID 61 (A): CB 21.224 21.224 19.807 1.417 RESID 61 (A): H 7.808 7.808 8.127 -0.319 RESID 62 (N): HA 3.663 3.663 3.836 -0.173 RESID 62 (N): C 171.666 171.666 172.795 -1.129 RESID 62 (N): CA 52.178 52.178 52.185 -0.007 RESID 62 (N): CB 39.676 39.676 40.199 -0.523 RESID 63 (S): N 109.802 109.802 113.650 -3.848 RESID 63 (S): HA 4.341 4.341 4.469 -0.128 RESID 63 (S): C 172.378 172.378 172.421 -0.043 RESID 63 (S): CA 56.541 56.541 57.331 -0.790 RESID 63 (S): CB 65.498 65.498 64.953 0.545 RESID 63 (S): H 6.764 6.764 6.680 0.084 RESID 64 (V): N 117.873 117.873 122.207 -4.334 RESID 64 (V): HA 4.440 4.440 4.474 -0.035 RESID 64 (V): C 171.395 171.395 174.318 -2.923 RESID 64 (V): CA 60.744 60.744 60.177 0.567 RESID 64 (V): CB 35.091 35.091 35.667 -0.576 RESID 64 (V): H 8.793 8.793 8.748 0.045 RESID 65 (T): N 123.328 123.328 125.146 -1.818 RESID 65 (T): HA 4.703 4.703 4.524 0.179 RESID 65 (T): C 173.608 173.608 174.077 -0.469 RESID 65 (T): CA 62.094 62.094 62.280 -0.186 RESID 65 (T): CB 69.754 69.754 68.416 1.337 RESID 65 (T): H 8.377 8.377 8.495 -0.118 RESID 66 (L): N 130.029 130.029 127.218 2.811 RESID 66 (L): HA 4.351 4.351 4.180 0.171 RESID 66 (L): C 174.738 174.738 176.226 -1.488 RESID 66 (L): CA 53.558 53.558 54.629 -1.071 RESID 66 (L): CB 41.206 41.206 42.102 -0.896 RESID 66 (L): H 9.232 9.232 8.604 0.628 RESID 67 (S): N 117.107 117.107 115.281 1.826 RESID 67 (S): HA 4.936 4.936 5.156 -0.220 RESID 67 (S): C 172.509 172.509 173.630 -1.121 RESID 67 (S): CA 57.340 57.340 56.978 0.362 RESID 67 (S): CB 66.115 66.115 65.682 0.433 RESID 67 (S): H 8.174 8.174 8.268 -0.094 RESID 68 (D): N 116.924 116.924 119.598 -2.674 RESID 68 (D): HA 4.354 4.354 4.299 0.055 RESID 68 (D): C 175.654 175.654 175.332 0.322 RESID 68 (D): CA 55.602 55.602 55.619 -0.017 RESID 68 (D): CB 39.714 39.714 39.394 0.320 RESID 68 (D): H 9.003 9.003 8.187 0.816 RESID 69 (L): N 116.713 116.713 116.792 -0.079 RESID 69 (L): HA 4.336 4.336 4.391 -0.055 RESID 69 (L): C 175.793 175.793 176.899 -1.106 RESID 69 (L): CA 53.547 53.547 54.688 -1.141 RESID 69 (L): CB 41.034 41.034 42.644 -1.610 RESID 69 (L): H 8.605 8.605 7.222 1.383 RESID 70 (Q): N 118.301 118.301 118.767 -0.466 RESID 70 (Q): HA 4.766 4.766 4.868 -0.102 RESID 70 (Q): C 174.178 174.178 173.723 0.455 RESID 70 (Q): CA 52.948 52.948 51.911 1.036 RESID 70 (Q): CB 30.626 30.626 31.591 -0.965 RESID 70 (Q): H 8.288 8.288 8.576 -0.288 RESID 71 (P): HA 5.252 5.252 4.175 1.077 RESID 71 (P): C 177.837 177.837 177.440 0.397 RESID 71 (P): CA 63.098 63.098 63.718 -0.620 RESID 71 (P): CB 33.393 33.393 31.608 1.785 RESID 72 (G): N 111.077 111.077 111.573 -0.496 RESID 72 (G): C 174.621 174.621 173.331 1.290 RESID 72 (G): CA 47.226 47.226 45.267 1.959 RESID 72 (G): H 7.348 7.348 8.428 -1.080 RESID 73 (V): N 120.434 120.434 118.641 1.793 RESID 73 (V): HA 4.112 4.112 4.376 -0.264 RESID 73 (V): C 173.963 173.963 174.636 -0.673 RESID 73 (V): CA 61.694 61.694 61.136 0.557 RESID 73 (V): CB 35.423 35.423 35.456 -0.033 RESID 73 (V): H 7.670 7.670 8.257 -0.587 RESID 74 (Q): N 123.606 123.606 125.261 -1.655 RESID 74 (Q): HA 4.207 4.207 4.545 -0.338 RESID 74 (Q): C 174.283 174.283 174.539 -0.256 RESID 74 (Q): CA 56.505 56.505 55.208 1.298 RESID 74 (Q): CB 30.475 30.475 29.296 1.179 RESID 74 (Q): H 8.263 8.263 8.732 -0.469 RESID 75 (Y): N 127.153 127.153 125.835 1.318 RESID 75 (Y): HA 4.740 4.740 4.670 0.070 RESID 75 (Y): C 174.412 174.412 174.478 -0.066 RESID 75 (Y): CA 59.183 59.183 57.116 2.067 RESID 75 (Y): CB 40.881 40.881 40.911 -0.030 RESID 75 (Y): H 8.916 8.916 8.861 0.055 RESID 76 (N): N 120.363 120.363 124.439 -4.076 RESID 76 (N): HA 5.193 5.193 5.009 0.184 RESID 76 (N): C 174.903 174.903 174.447 0.456 RESID 76 (N): CA 52.839 52.839 53.772 -0.933 RESID 76 (N): CB 40.339 40.339 38.962 1.377 RESID 76 (N): H 9.014 9.014 8.898 0.116 RESID 77 (I): N 127.376 127.376 128.098 -0.722 RESID 77 (I): HA 4.648 4.648 4.352 0.296 RESID 77 (I): C 173.510 173.510 175.180 -1.670 RESID 77 (I): CA 61.356 61.356 61.354 0.002 RESID 77 (I): CB 40.911 40.911 38.141 2.770 RESID 77 (I): H 9.466 9.466 8.991 0.475 RESID 78 (T): N 124.282 124.282 126.430 -2.148 RESID 78 (T): HA 5.117 5.117 5.482 -0.365 RESID 78 (T): C 173.140 173.140 173.716 -0.576 RESID 78 (T): CA 61.961 61.961 60.940 1.021 RESID 78 (T): CB 70.244 70.244 69.413 0.831 RESID 78 (T): H 9.535 9.535 8.715 0.820 RESID 79 (I): N 125.033 125.033 126.229 -1.196 RESID 79 (I): HA 4.591 4.591 4.145 0.446 RESID 79 (I): C 173.827 173.827 174.755 -0.928 RESID 79 (I): CA 60.748 60.748 58.350 2.398 RESID 79 (I): CB 41.270 41.270 38.177 3.093 RESID 79 (I): H 8.974 8.974 8.312 0.662 RESID 80 (Y): N 122.647 122.647 124.203 -1.556 RESID 80 (Y): HA 4.519 4.519 4.581 -0.062 RESID 80 (Y): C 177.072 177.072 174.084 2.988 RESID 80 (Y): CA 56.401 56.401 55.920 0.481 RESID 80 (Y): CB 40.900 40.900 40.213 0.687 RESID 80 (Y): H 9.137 9.137 8.795 0.342 RESID 81 (A): N 124.412 124.412 127.724 -3.312 RESID 81 (A): HA 4.753 4.753 3.340 1.413 RESID 81 (A): C 175.811 175.811 175.075 0.736 RESID 81 (A): CA 51.657 51.657 51.065 0.592 RESID 81 (A): CB 21.316 21.316 19.063 2.253 RESID 81 (A): H 8.764 8.764 8.816 -0.052 RESID 82 (V): N 120.278 120.278 124.649 -4.371 RESID 82 (V): HA 4.613 4.613 4.434 0.179 RESID 82 (V): C 174.662 174.662 174.221 0.441 RESID 82 (V): CA 61.179 61.179 59.926 1.253 RESID 82 (V): CB 34.671 34.671 34.539 0.132 RESID 82 (V): H 8.276 8.276 8.390 -0.114 RESID 83 (E): N 127.125 127.125 127.633 -0.508 RESID 83 (E): HA 4.537 4.537 4.835 -0.298 RESID 83 (E): C 175.133 175.133 176.295 -1.162 RESID 83 (E): CA 56.000 56.000 54.425 1.575 RESID 83 (E): CB 31.716 31.716 31.139 0.577 RESID 83 (E): H 8.849 8.849 8.823 0.026 RESID 84 (E): N 125.009 125.009 120.690 4.319 RESID 84 (E): HA 3.682 3.682 3.975 -0.293 RESID 84 (E): C 174.988 174.988 177.324 -2.336 RESID 84 (E): CA 59.362 59.362 59.688 -0.327 RESID 84 (E): CB 27.722 27.722 29.687 -1.965 RESID 84 (E): H 8.952 8.952 8.934 0.018 RESID 85 (N): N 119.010 119.010 113.747 5.263 RESID 85 (N): HA 4.706 4.706 4.864 -0.158 RESID 85 (N): C 174.499 174.499 174.434 0.065 RESID 85 (N): CA 53.953 53.953 53.504 0.449 RESID 85 (N): CB 39.030 39.030 39.387 -0.357 RESID 85 (N): H 8.412 8.412 8.558 -0.146 RESID 86 (Q): N 119.080 119.080 118.415 0.665 RESID 86 (Q): HA 4.604 4.604 4.615 -0.011 RESID 86 (Q): C 174.270 174.270 173.727 0.543 RESID 86 (Q): CA 55.292 55.292 54.592 0.700 RESID 86 (Q): CB 32.011 32.011 32.819 -0.808 RESID 86 (Q): H 8.086 8.086 7.385 0.701 RESID 87 (E): N 120.589 120.589 119.474 1.115 RESID 87 (E): HA 5.214 5.214 4.815 0.399 RESID 87 (E): C 176.092 176.092 175.718 0.374 RESID 87 (E): CA 54.722 54.722 55.350 -0.628 RESID 87 (E): CB 33.715 33.715 31.687 2.028 RESID 87 (E): H 8.498 8.498 8.607 -0.109 RESID 88 (S): N 116.013 116.013 121.294 -5.281 RESID 88 (S): HA 4.547 4.547 4.428 0.119 RESID 88 (S): C 175.202 175.202 175.086 0.116 RESID 88 (S): CA 58.211 58.211 59.235 -1.024 RESID 88 (S): CB 66.959 66.959 64.012 2.947 RESID 88 (S): H 8.954 8.954 8.929 0.025 RESID 89 (T): N 114.798 114.798 113.973 0.825 RESID 89 (T): HA 4.520 4.520 4.309 0.211 RESID 89 (T): C 173.754 173.754 173.224 0.530 RESID 89 (T): CA 61.673 61.673 61.861 -0.188 RESID 89 (T): CB 69.286 69.286 68.584 0.702 RESID 89 (T): H 8.559 8.559 8.323 0.236 RESID 90 (P): HA 4.155 4.155 4.501 -0.346 RESID 90 (P): C 177.970 177.970 176.184 1.786 RESID 90 (P): CA 62.725 62.725 61.588 1.137 RESID 90 (P): CB 32.403 32.403 33.038 -0.635 RESID 91 (V): N 120.679 120.679 124.450 -3.771 RESID 91 (V): HA 4.277 4.277 3.989 0.288 RESID 91 (V): C 173.958 173.958 174.717 -0.759 RESID 91 (V): CA 61.598 61.598 61.768 -0.170 RESID 91 (V): CB 33.947 33.947 32.100 1.847 RESID 91 (V): H 8.189 8.189 8.520 -0.331 RESID 92 (V): N 125.593 125.593 128.419 -2.826 RESID 92 (V): HA 5.007 5.007 4.666 0.341 RESID 92 (V): C 176.045 176.045 175.527 0.518 RESID 92 (V): CA 61.361 61.361 61.326 0.035 RESID 92 (V): CB 34.134 34.134 32.197 1.937 RESID 92 (V): H 8.300 8.300 8.472 -0.172 RESID 93 (I): N 127.733 127.733 125.585 2.148 RESID 93 (I): HA 4.416 4.416 4.685 -0.269 RESID 93 (I): C 174.071 174.071 174.411 -0.340 RESID 93 (I): CA 59.838 59.838 59.971 -0.133 RESID 93 (I): CB 42.232 42.232 39.861 2.371 RESID 93 (I): H 9.471 9.471 8.930 0.541 RESID 94 (Q): N 123.610 123.610 127.013 -3.403 RESID 94 (Q): HA 5.541 5.541 5.122 0.419 RESID 94 (Q): C 175.328 175.328 175.216 0.112 RESID 94 (Q): CA 54.582 54.582 54.533 0.049 RESID 94 (Q): CB 32.029 32.029 30.006 2.023 RESID 94 (Q): H 8.522 8.522 8.645 -0.123 RESID 95 (Q): N 123.044 123.044 123.855 -0.811 RESID 95 (Q): HA 4.510 4.510 4.635 -0.125 RESID 95 (Q): C 173.530 173.530 174.469 -0.939 RESID 95 (Q): CA 54.922 54.922 54.430 0.492 RESID 95 (Q): CB 32.523 32.523 32.775 -0.252 RESID 95 (Q): H 8.893 8.893 8.996 -0.103 RESID 96 (E): N 128.881 128.881 125.776 3.105 RESID 96 (E): HA 5.743 5.743 4.679 1.064 RESID 96 (E): C 178.926 178.926 176.464 2.462 RESID 96 (E): CA 54.819 54.819 55.342 -0.523 RESID 96 (E): CB 31.525 31.525 30.848 0.677 RESID 96 (E): H 8.913 8.913 8.667 0.246 RESID 97 (T): N 116.022 116.022 118.441 -2.419 RESID 97 (T): HA 4.344 4.344 4.329 0.015 RESID 97 (T): C 176.660 176.660 175.084 1.576 RESID 97 (T): CA 61.453 61.453 62.874 -1.421 RESID 97 (T): CB 69.742 69.742 69.651 0.091 RESID 97 (T): H 8.740 8.740 8.755 -0.015 RESID 98 (T): N 110.068 110.068 119.303 -9.235 RESID 98 (T): HA 4.270 4.270 4.166 0.104 RESID 98 (T): C 173.859 173.859 175.685 -1.826 RESID 98 (T): CA 62.659 62.659 64.664 -2.005 RESID 98 (T): CB 69.654 69.654 68.924 0.730 RESID 98 (T): H 7.287 7.287 8.096 -0.809 RESID 99 (G): N 103.540 103.540 111.367 -7.827 RESID 99 (G): C 174.225 174.225 173.289 0.936 RESID 99 (G): CA 44.955 44.955 45.397 -0.442 RESID 99 (G): H 8.033 8.033 7.296 0.737 RESID 100 (T): N 114.887 114.887 119.655 -4.768 RESID 100 (T): HA 4.623 4.623 4.514 0.109 RESID 100 (T): C 172.336 172.336 173.000 -0.664 RESID 100 (T): CA 59.775 59.775 60.126 -0.351 RESID 100 (T): CB 70.644 70.644 69.493 1.151 RESID 100 (T): H 8.055 8.055 8.060 -0.005 RESID 101 (P): HA 4.499 4.499 4.384 0.115 RESID 101 (P): C 177.344 177.344 175.834 1.510 RESID 101 (P): CA 63.108 63.108 63.512 -0.404 RESID 101 (P): CB 32.286 32.286 32.008 0.278 RESID 102 (R): N 122.476 122.476 125.000 -2.524 RESID 102 (R): HA 4.314 4.314 4.527 -0.213 RESID 102 (R): C 176.790 176.790 175.203 1.587 RESID 102 (R): CA 56.404 56.404 56.119 0.285 RESID 102 (R): CB 31.265 31.265 31.679 -0.414 RESID 102 (R): H 8.771 8.771 8.353 0.418 RESID 103 (S): HA 4.523 4.523 4.615 -0.092 RESID 103 (S): CA 58.311 58.311 57.769 0.542 RESID 103 (S): CB 64.168 64.168 64.709 -0.541 RESID 104 (D): N 122.461 122.461 119.298 3.163 RESID 104 (D): HA 4.648 4.648 4.564 0.084 RESID 104 (D): CA 54.566 54.566 54.170 0.396 RESID 104 (D): CB 41.383 41.383 40.457 0.926 RESID 104 (D): H 8.418 8.418 8.462 -0.044 RESID 105 (G): N 109.250 109.250 109.460 -0.210 RESID 105 (G): C 173.987 173.987 175.017 -1.030 RESID 105 (G): CA 45.773 45.773 45.804 -0.031 RESID 105 (G): H 8.390 8.390 8.478 -0.088 N HA C CA CB H RESID 7 (T): ----- 0.510 ----- -0.982 2.533 ----- RESID 8 (T): 3.282 0.346 0.562 -1.941 1.049 0.513 RESID 9 (A): -0.346 -0.398 -0.436 1.120 -1.855 -0.030 RESID 10 (P): ----- -0.223 -0.278 0.442 -0.617 ----- RESID 11 (D): -2.086 -0.366 -1.047 0.156 -4.492 0.784 RESID 12 (A): -3.753 -0.148 0.511 0.080 -0.668 -0.066 RESID 13 (P): ----- -0.438 ----- -0.501 0.426 ----- RESID 14 (P): ----- 0.164 -0.302 0.222 0.146 ----- RESID 15 (D): -2.109 0.195 -1.822 0.594 1.302 -0.007 RESID 16 (P): ----- 0.569 0.901 0.416 -1.375 ----- RESID 17 (T): -0.844 0.010 -1.646 -0.389 2.086 0.703 RESID 18 (V): -4.083 0.135 -0.514 -0.259 0.153 -0.125 RESID 19 (D): 1.536 0.100 -0.346 -0.495 2.159 0.139 RESID 20 (Q): -2.442 -0.160 -0.323 0.906 -1.052 -0.123 RESID 21 (V): -0.489 0.450 -0.773 -0.454 1.302 -0.132 RESID 22 (D): 3.929 -0.096 0.755 0.977 -3.333 0.264 RESID 23 (D): -1.372 0.086 -0.735 -0.492 0.001 -0.551 RESID 24 (T): -10.450 0.111 0.900 -1.010 2.891 -0.735 RESID 25 (S): -0.101 0.144 -0.475 -0.520 1.354 0.012 RESID 26 (I): -4.928 -0.280 0.462 0.523 2.222 -0.516 RESID 27 (V): 1.056 -0.208 0.822 1.753 0.562 -0.243 RESID 28 (V): 4.060 -0.095 -0.296 1.170 -0.704 -0.315 RESID 29 (R): -1.424 -0.208 -1.085 0.274 1.196 0.602 RESID 30 (W): -7.397 -0.265 -0.383 2.832 -0.581 -0.549 RESID 31 (S): ----- 0.087 -1.700 1.145 0.823 ----- RESID 32 (R): -6.783 0.197 0.885 -0.796 2.099 0.453 RESID 33 (P): ----- -0.146 -1.231 0.833 0.171 ----- RESID 34 (Q): 1.708 -0.060 1.574 0.802 0.823 1.724 RESID 35 (A): -0.356 0.086 -0.679 0.458 0.264 0.903 RESID 36 (P): ----- 0.096 -0.149 -0.190 -1.222 ----- RESID 37 (I): -4.209 -0.213 0.764 2.066 1.116 0.087 RESID 38 (T): -4.948 -0.268 -0.142 -0.069 -0.406 0.764 RESID 39 (G): -0.364 ----- -2.428 -0.346 ----- -0.288 RESID 40 (Y): -4.735 -0.380 -0.463 0.709 0.523 -0.266 RESID 41 (R): 3.043 0.048 -1.371 1.745 2.251 0.225 RESID 42 (I): 5.075 0.248 -0.339 -2.105 -0.261 0.394 RESID 43 (V): -1.842 0.404 0.262 -0.270 1.892 0.342 RESID 44 (Y): -3.045 0.344 -0.023 1.236 3.484 0.325 RESID 45 (S): -2.937 0.294 -0.338 1.043 -0.127 -0.185 RESID 46 (P): ----- -0.224 0.972 0.072 0.038 ----- RESID 47 (S): 0.740 -0.170 -0.518 0.397 0.110 0.196 RESID 48 (V): 2.935 -0.131 0.364 0.596 -0.051 -0.108 RESID 49 (E): -0.094 -0.202 1.490 0.263 -0.981 0.568 RESID 50 (G): -2.903 ----- 0.699 0.689 ----- -0.162 RESID 51 (S): -1.915 -0.156 ----- 0.633 0.905 -0.093 RESID 52 (S): ----- -0.759 0.197 0.676 -1.049 ----- RESID 53 (T): 1.770 -0.157 -0.478 1.442 -0.898 -0.203 RESID 54 (E): -0.224 0.024 -0.279 0.125 2.017 0.004 RESID 55 (L): -0.685 0.172 -0.114 0.149 1.000 0.992 RESID 56 (N): 0.084 -0.014 0.003 1.072 1.551 0.208 RESID 57 (L): -3.121 0.123 -0.006 0.372 1.094 0.485 RESID 58 (P): ----- 0.618 -1.347 -0.606 1.906 ----- RESID 59 (E): -4.675 -0.186 -1.795 -1.152 -0.109 -0.035 RESID 60 (T): -5.918 -0.209 1.518 1.068 1.407 -0.852 RESID 61 (A): 1.930 0.209 1.095 0.885 1.417 -0.319 RESID 62 (N): ----- -0.173 -1.129 -0.007 -0.523 ----- RESID 63 (S): -3.848 -0.128 -0.043 -0.790 0.545 0.084 RESID 64 (V): -4.334 -0.035 -2.923 0.567 -0.576 0.045 RESID 65 (T): -1.818 0.179 -0.469 -0.186 1.337 -0.118 RESID 66 (L): 2.811 0.171 -1.488 -1.071 -0.896 0.628 RESID 67 (S): 1.826 -0.220 -1.121 0.362 0.433 -0.094 RESID 68 (D): -2.674 0.055 0.322 -0.017 0.320 0.816 RESID 69 (L): -0.079 -0.055 -1.106 -1.141 -1.610 1.383 RESID 70 (Q): -0.466 -0.102 0.455 1.036 -0.965 -0.288 RESID 71 (P): ----- 1.077 0.397 -0.620 1.785 ----- RESID 72 (G): -0.496 ----- 1.290 1.959 ----- -1.080 RESID 73 (V): 1.793 -0.264 -0.673 0.557 -0.033 -0.587 RESID 74 (Q): -1.655 -0.338 -0.256 1.298 1.179 -0.469 RESID 75 (Y): 1.318 0.070 -0.066 2.067 -0.030 0.055 RESID 76 (N): -4.076 0.184 0.456 -0.933 1.377 0.116 RESID 77 (I): -0.722 0.296 -1.670 0.002 2.770 0.475 RESID 78 (T): -2.148 -0.365 -0.576 1.021 0.831 0.820 RESID 79 (I): -1.196 0.446 -0.928 2.398 3.093 0.662 RESID 80 (Y): -1.556 -0.062 2.988 0.481 0.687 0.342 RESID 81 (A): -3.312 1.413 0.736 0.592 2.253 -0.052 RESID 82 (V): -4.371 0.179 0.441 1.253 0.132 -0.114 RESID 83 (E): -0.508 -0.298 -1.162 1.575 0.577 0.026 RESID 84 (E): 4.319 -0.293 -2.336 -0.327 -1.965 0.018 RESID 85 (N): 5.263 -0.158 0.065 0.449 -0.357 -0.146 RESID 86 (Q): 0.665 -0.011 0.543 0.700 -0.808 0.701 RESID 87 (E): 1.115 0.399 0.374 -0.628 2.028 -0.109 RESID 88 (S): -5.281 0.119 0.116 -1.024 2.947 0.025 RESID 89 (T): 0.825 0.211 0.530 -0.188 0.702 0.236 RESID 90 (P): ----- -0.346 1.786 1.137 -0.635 ----- RESID 91 (V): -3.771 0.288 -0.759 -0.170 1.847 -0.331 RESID 92 (V): -2.826 0.341 0.518 0.035 1.937 -0.172 RESID 93 (I): 2.148 -0.269 -0.340 -0.133 2.371 0.541 RESID 94 (Q): -3.403 0.419 0.112 0.049 2.023 -0.123 RESID 95 (Q): -0.811 -0.125 -0.939 0.492 -0.252 -0.103 RESID 96 (E): 3.105 1.064 2.462 -0.523 0.677 0.246 RESID 97 (T): -2.419 0.015 1.576 -1.421 0.091 -0.015 RESID 98 (T): -9.235 0.104 -1.826 -2.005 0.730 -0.809 RESID 99 (G): -7.827 ----- 0.936 -0.442 ----- 0.737 RESID 100 (T): -4.768 0.109 -0.664 -0.351 1.151 -0.005 RESID 101 (P): ----- 0.115 1.510 -0.404 0.278 ----- RESID 102 (R): -2.524 -0.213 1.587 0.285 -0.414 0.418 RESID 103 (S): ----- -0.092 ----- 0.542 -0.541 ----- RESID 104 (D): 3.163 0.084 ----- 0.396 0.926 -0.044 RESID 105 (G): -0.210 ----- -1.030 -0.031 ----- -0.088 DATA CS_STAT_INFO N RMS: 3.448 ppm Count: 83 Average Difference: 1.294 +/- 3.215 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 105 Average Difference: -0.023 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 1.068 ppm Count: 94 Average Difference: 0.122 +/- 1.067 ppm DATA CS_STAT_INFO CA RMS: 0.949 ppm Count: 100 Average Difference: -0.245 +/- 0.921 ppm DATA CS_STAT_INFO CB RMS: 1.465 ppm Count: 95 Average Difference: -0.535 +/- 1.371 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 83 Average Difference: -0.101 +/- 0.483 ppm