For BMRB entry 18508: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): N 116.886 116.886 126.814 -9.928 RESID 2 (A): HA 4.355 4.355 4.673 -0.318 RESID 2 (A): C 177.706 177.706 177.261 0.445 RESID 2 (A): CA 52.606 52.606 51.659 0.947 RESID 2 (A): CB 19.392 19.392 19.081 0.311 RESID 2 (A): H 7.160 7.160 8.427 -1.267 RESID 3 (M): N 119.671 119.671 121.341 -1.670 RESID 3 (M): HA 4.477 4.477 4.426 0.051 RESID 3 (M): C 176.670 176.670 176.699 -0.029 RESID 3 (M): CA 55.587 55.587 55.964 -0.377 RESID 3 (M): CB 32.898 32.898 33.345 -0.447 RESID 3 (M): H 8.525 8.525 8.801 -0.276 RESID 4 (G): N 110.196 110.196 106.607 3.589 RESID 4 (G): C 173.834 173.834 173.304 0.530 RESID 4 (G): CA 45.322 45.322 44.797 0.525 RESID 4 (G): H 8.395 8.395 8.150 0.245 RESID 5 (I): N 120.204 120.204 120.945 -0.741 RESID 5 (I): HA 4.185 4.185 4.559 -0.374 RESID 5 (I): C 176.241 176.241 175.212 1.029 RESID 5 (I): CA 61.105 61.105 60.248 0.857 RESID 5 (I): CB 38.877 38.877 39.830 -0.953 RESID 5 (I): H 7.986 7.986 8.320 -0.334 RESID 6 (R): N 125.289 125.289 124.408 0.881 RESID 6 (R): HA 4.371 4.371 4.874 -0.503 RESID 6 (R): C 175.963 175.963 175.209 0.754 RESID 6 (R): CA 55.901 55.901 54.905 0.996 RESID 6 (R): CB 30.913 30.913 31.566 -0.653 RESID 6 (R): H 8.464 8.464 8.613 -0.149 RESID 7 (N): N 120.955 120.955 116.847 4.108 RESID 7 (N): HA 4.702 4.702 4.954 -0.252 RESID 7 (N): CA 53.489 53.489 52.499 0.990 RESID 7 (N): CB 38.921 38.921 40.571 -1.650 RESID 7 (N): H 8.552 8.552 8.454 0.098 RESID 8 (S): N 116.049 116.049 114.972 1.077 RESID 8 (S): HA 4.418 4.418 5.128 -0.710 RESID 8 (S): C 174.411 174.411 172.593 1.818 RESID 8 (S): CA 58.729 58.729 57.821 0.908 RESID 8 (S): CB 63.748 63.748 66.878 -3.130 RESID 8 (S): H 8.369 8.369 8.460 -0.091 RESID 9 (D): N 122.115 122.115 119.313 2.802 RESID 9 (D): HA 4.631 4.631 4.967 -0.336 RESID 9 (D): C 176.309 176.309 174.611 1.698 RESID 9 (D): CA 54.633 54.633 53.365 1.268 RESID 9 (D): CB 41.099 41.099 42.630 -1.531 RESID 9 (D): H 8.336 8.336 8.350 -0.014 RESID 10 (S): N 115.473 115.473 115.241 0.232 RESID 10 (S): HA 4.427 4.427 4.685 -0.258 RESID 10 (S): C 174.344 174.344 172.953 1.391 RESID 10 (S): CA 58.568 58.568 57.875 0.693 RESID 10 (S): CB 63.894 63.894 65.108 -1.214 RESID 10 (S): H 8.140 8.140 8.273 -0.133 RESID 11 (V): N 121.765 121.765 122.869 -1.104 RESID 11 (V): HA 4.111 4.111 4.192 -0.081 RESID 11 (V): C 175.840 175.840 175.077 0.763 RESID 11 (V): CA 62.225 62.225 61.718 0.507 RESID 11 (V): CB 32.578 32.578 32.614 -0.036 RESID 11 (V): H 8.044 8.044 8.371 -0.327 RESID 12 (K): N 126.665 126.665 127.358 -0.693 RESID 12 (K): CA 54.152 54.152 53.148 1.004 RESID 12 (K): CB 32.576 32.576 31.264 1.312 RESID 12 (K): H 8.357 8.357 8.449 -0.092 RESID 13 (P): HA 4.487 4.487 4.512 -0.025 RESID 13 (P): C 177.048 177.048 176.504 0.544 RESID 13 (P): CA 63.143 63.143 62.540 0.603 RESID 13 (P): CB 32.185 32.185 32.174 0.011 RESID 14 (T): N 114.592 114.592 112.094 2.498 RESID 14 (T): HA 4.280 4.280 4.590 -0.310 RESID 14 (T): C 174.490 174.490 173.962 0.528 RESID 14 (T): CA 62.033 62.033 61.470 0.563 RESID 14 (T): CB 69.818 69.818 69.374 0.444 RESID 14 (T): H 8.235 8.235 8.217 0.018 RESID 15 (Q): N 122.606 122.606 123.950 -1.344 RESID 15 (Q): HA 4.370 4.370 4.530 -0.160 RESID 15 (Q): C 175.455 175.455 175.467 -0.012 RESID 15 (Q): CA 55.624 55.624 54.376 1.248 RESID 15 (Q): CB 29.713 29.713 30.228 -0.515 RESID 15 (Q): H 8.382 8.382 8.357 0.025 RESID 16 (Q): N 122.140 122.140 118.664 3.476 RESID 16 (Q): HA 4.287 4.287 4.391 -0.104 RESID 16 (Q): C 175.106 175.106 177.204 -2.098 RESID 16 (Q): CA 55.628 55.628 57.444 -1.816 RESID 16 (Q): CB 29.783 29.783 28.835 0.948 RESID 16 (Q): H 8.454 8.454 8.531 -0.077 RESID 17 (A): N 125.456 125.456 122.768 2.688 RESID 17 (A): HA 4.323 4.323 4.266 0.057 RESID 17 (A): C 176.727 176.727 177.295 -0.568 RESID 17 (A): CA 51.835 51.835 52.172 -0.337 RESID 17 (A): CB 19.883 19.883 18.238 1.645 RESID 17 (A): H 8.330 8.330 8.072 0.258 RESID 18 (R): N 122.051 122.051 125.556 -3.505 RESID 18 (R): HA 4.648 4.648 4.308 0.340 RESID 18 (R): C 174.137 174.137 174.736 -0.599 RESID 18 (R): CA 53.331 53.331 53.944 -0.612 RESID 18 (R): CB 30.829 30.829 29.577 1.252 RESID 18 (R): H 8.547 8.547 7.720 0.827 RESID 19 (P): HA 4.612 4.612 4.504 0.108 RESID 19 (P): C 176.168 176.168 176.403 -0.235 RESID 19 (P): CA 63.182 63.182 62.638 0.544 RESID 19 (P): CB 32.172 32.172 32.361 -0.189 RESID 20 (T): N 121.618 121.618 119.836 1.782 RESID 20 (T): HA 4.236 4.236 4.445 -0.209 RESID 20 (T): C 172.353 172.353 173.189 -0.836 RESID 20 (T): CA 63.190 63.190 61.556 1.634 RESID 20 (T): CB 71.081 71.081 69.345 1.736 RESID 20 (T): H 9.060 9.060 8.395 0.665 RESID 21 (V): N 127.181 127.181 128.074 -0.893 RESID 21 (V): HA 4.594 4.594 5.025 -0.431 RESID 21 (V): C 175.430 175.430 174.877 0.553 RESID 21 (V): CA 61.641 61.641 60.302 1.339 RESID 21 (V): CB 32.330 32.330 33.686 -1.356 RESID 21 (V): H 8.549 8.549 8.458 0.091 RESID 22 (I): N 130.361 130.361 127.840 2.521 RESID 22 (I): HA 4.301 4.301 4.504 -0.203 RESID 22 (I): C 173.845 173.845 174.259 -0.414 RESID 22 (I): CA 59.654 59.654 60.221 -0.567 RESID 22 (I): CB 39.797 39.797 41.345 -1.548 RESID 22 (I): H 8.901 8.901 8.843 0.058 RESID 23 (R): N 125.867 125.867 127.650 -1.783 RESID 23 (R): HA 5.490 5.490 4.969 0.521 RESID 23 (R): C 174.214 174.214 175.076 -0.862 RESID 23 (R): CA 54.176 54.176 55.343 -1.167 RESID 23 (R): CB 34.569 34.569 33.010 1.559 RESID 23 (R): H 8.679 8.679 8.664 0.015 RESID 24 (W): N 123.202 123.202 127.141 -3.939 RESID 24 (W): HA 4.817 4.817 4.607 0.210 RESID 24 (W): C 177.268 177.268 173.615 3.653 RESID 24 (W): CA 55.975 55.975 55.802 0.173 RESID 24 (W): CB 32.275 32.275 32.734 -0.459 RESID 24 (W): H 9.130 9.130 9.038 0.092 RESID 25 (S): N 123.632 123.632 119.937 3.695 RESID 25 (S): HA 4.844 4.844 4.390 0.454 RESID 25 (S): CA 58.551 58.551 56.892 1.659 RESID 25 (S): CB 64.237 64.237 64.022 0.215 RESID 25 (S): H 8.828 8.828 7.562 1.266 RESID 26 (E): HA 4.157 4.157 4.131 0.026 RESID 26 (E): C 175.937 175.937 175.552 0.385 RESID 26 (E): CA 55.392 55.392 56.746 -1.354 RESID 26 (E): CB 29.303 29.303 30.917 -1.614 RESID 27 (G): N 109.252 109.252 108.610 0.642 RESID 27 (G): C 173.366 173.366 174.482 -1.116 RESID 27 (G): CA 44.659 44.659 45.322 -0.663 RESID 27 (G): H 8.425 8.425 8.560 -0.135 RESID 28 (G): N 106.555 106.555 107.347 -0.792 RESID 28 (G): C 172.508 172.508 174.332 -1.824 RESID 28 (G): CA 43.733 43.733 44.133 -0.400 RESID 28 (G): H 7.939 7.939 8.075 -0.136 RESID 29 (K): N 120.690 120.690 119.770 0.920 RESID 29 (K): HA 4.640 4.640 4.547 0.093 RESID 29 (K): C 177.163 177.163 176.590 0.573 RESID 29 (K): CA 58.066 58.066 58.142 -0.076 RESID 29 (K): CB 33.892 33.892 33.205 0.687 RESID 29 (K): H 10.041 10.041 8.582 1.459 RESID 30 (E): N 121.716 121.716 119.889 1.827 RESID 30 (E): HA 4.217 4.217 4.314 -0.097 RESID 30 (E): C 173.549 173.549 173.964 -0.415 RESID 30 (E): CA 56.010 56.010 55.347 0.663 RESID 30 (E): CB 32.345 32.345 31.006 1.339 RESID 30 (E): H 8.921 8.921 8.221 0.700 RESID 31 (V): N 124.290 124.290 122.391 1.899 RESID 31 (V): HA 4.465 4.465 4.809 -0.344 RESID 31 (V): C 173.517 173.517 174.347 -0.830 RESID 31 (V): CA 61.509 61.509 60.255 1.254 RESID 31 (V): CB 35.184 35.184 34.109 1.075 RESID 31 (V): H 7.643 7.643 8.027 -0.384 RESID 32 (F): N 124.288 124.288 123.569 0.719 RESID 32 (F): HA 5.579 5.579 5.550 0.029 RESID 32 (F): C 174.810 174.810 174.385 0.425 RESID 32 (F): CA 55.239 55.239 56.012 -0.773 RESID 32 (F): CB 44.416 44.416 43.931 0.485 RESID 32 (F): H 8.907 8.907 8.895 0.012 RESID 33 (I): N 116.983 116.983 119.897 -2.914 RESID 33 (I): HA 5.442 5.442 5.228 0.214 RESID 33 (I): C 173.651 173.651 173.808 -0.157 RESID 33 (I): CA 59.494 59.494 59.729 -0.235 RESID 33 (I): CB 43.358 43.358 41.813 1.545 RESID 33 (I): H 9.335 9.335 8.969 0.366 RESID 34 (S): N 117.312 117.312 121.848 -4.536 RESID 34 (S): HA 4.461 4.461 4.821 -0.360 RESID 34 (S): C 170.874 170.874 172.483 -1.609 RESID 34 (S): CA 57.403 57.403 57.605 -0.202 RESID 34 (S): CB 66.630 66.630 66.558 0.072 RESID 34 (S): H 8.524 8.524 8.554 -0.030 RESID 35 (G): N 107.585 107.585 108.777 -1.192 RESID 35 (G): C 171.975 171.975 171.937 0.038 RESID 35 (G): CA 45.359 45.359 43.741 1.618 RESID 35 (G): H 7.079 7.079 8.098 -1.019 RESID 36 (S): N 114.672 114.672 116.556 -1.884 RESID 36 (S): HA 3.499 3.499 4.259 -0.760 RESID 36 (S): C 177.350 177.350 176.768 0.582 RESID 36 (S): CA 60.910 60.910 61.134 -0.224 RESID 36 (S): CB 62.439 62.439 63.560 -1.121 RESID 36 (S): H 8.875 8.875 7.917 0.958 RESID 37 (F): N 118.700 118.700 118.533 0.167 RESID 37 (F): HA 4.476 4.476 4.408 0.068 RESID 37 (F): C 175.122 175.122 175.519 -0.397 RESID 37 (F): CA 56.991 56.991 58.651 -1.659 RESID 37 (F): CB 38.121 38.121 38.383 -0.262 RESID 37 (F): H 6.555 6.555 7.278 -0.723 RESID 38 (N): N 120.200 120.200 117.339 2.861 RESID 38 (N): HA 4.989 4.989 4.588 0.401 RESID 38 (N): C 176.279 176.279 175.041 1.238 RESID 38 (N): CA 51.275 51.275 51.804 -0.529 RESID 38 (N): CB 37.258 37.258 39.597 -2.339 RESID 38 (N): H 6.515 6.515 7.042 -0.527 RESID 39 (N): N 117.638 117.638 118.893 -1.255 RESID 39 (N): HA 4.354 4.354 4.444 -0.090 RESID 39 (N): C 173.003 173.003 174.823 -1.820 RESID 39 (N): CA 54.843 54.843 55.004 -0.161 RESID 39 (N): CB 37.196 37.196 37.616 -0.420 RESID 39 (N): H 7.890 7.890 7.502 0.388 RESID 40 (W): N 114.019 114.019 114.498 -0.479 RESID 40 (W): HA 4.188 4.188 4.230 -0.042 RESID 40 (W): C 177.846 177.846 176.904 0.942 RESID 40 (W): CA 57.367 57.367 57.967 -0.600 RESID 40 (W): CB 24.803 24.803 26.221 -1.418 RESID 40 (W): H 8.359 8.359 7.884 0.475 RESID 41 (S): N 114.771 114.771 115.124 -0.353 RESID 41 (S): HA 4.101 4.101 4.264 -0.163 RESID 41 (S): C 174.912 174.912 175.333 -0.421 RESID 41 (S): CA 61.121 61.121 61.177 -0.056 RESID 41 (S): CB 64.278 64.278 63.551 0.727 RESID 41 (S): H 7.723 7.723 8.026 -0.303 RESID 42 (T): N 110.598 110.598 112.562 -1.964 RESID 42 (T): HA 4.619 4.619 4.553 0.066 RESID 42 (T): C 173.710 173.710 172.800 0.910 RESID 42 (T): CA 59.875 59.875 60.497 -0.622 RESID 42 (T): CB 71.080 71.080 71.194 -0.114 RESID 42 (T): H 7.033 7.033 7.853 -0.820 RESID 43 (K): HA 4.798 4.798 4.653 0.145 RESID 43 (K): CA 55.182 55.182 54.949 0.233 RESID 43 (K): CB 33.180 33.180 32.642 0.538 RESID 44 (I): N 128.159 128.159 125.638 2.521 RESID 44 (I): HA 4.665 4.665 4.225 0.440 RESID 44 (I): CA 58.649 58.649 59.785 -1.136 RESID 44 (I): CB 40.546 40.546 38.724 1.822 RESID 44 (I): H 9.723 9.723 8.179 1.544 RESID 45 (P): HA 4.326 4.326 4.704 -0.378 RESID 45 (P): C 176.008 176.008 176.187 -0.179 RESID 45 (P): CA 63.150 63.150 62.446 0.704 RESID 45 (P): CB 32.071 32.071 32.281 -0.209 RESID 46 (L): N 122.618 122.618 125.544 -2.926 RESID 46 (L): HA 4.524 4.524 4.381 0.143 RESID 46 (L): CA 55.779 55.779 54.211 1.568 RESID 46 (L): CB 42.887 42.887 42.916 -0.029 RESID 46 (L): H 8.210 8.210 8.254 -0.044 RESID 47 (I): N 119.997 119.997 125.650 -5.653 RESID 47 (I): HA 4.386 4.386 3.988 0.398 RESID 47 (I): C 175.817 175.817 176.157 -0.340 RESID 47 (I): CA 59.462 59.462 61.158 -1.696 RESID 47 (I): CB 39.566 39.566 37.268 2.298 RESID 47 (I): H 8.719 8.719 8.139 0.580 RESID 48 (K): N 127.735 127.735 129.035 -1.300 RESID 48 (K): HA 3.938 3.938 4.015 -0.077 RESID 48 (K): C 176.291 176.291 175.538 0.753 RESID 48 (K): CA 56.688 56.688 56.429 0.259 RESID 48 (K): CB 32.749 32.749 32.881 -0.132 RESID 48 (K): H 8.656 8.656 8.540 0.116 RESID 49 (S): N 122.161 122.161 119.768 2.393 RESID 49 (S): HA 4.395 4.395 4.528 -0.133 RESID 49 (S): C 173.923 173.923 174.602 -0.679 RESID 49 (S): CA 56.646 56.646 56.605 0.041 RESID 49 (S): CB 63.123 63.123 64.322 -1.199 RESID 49 (S): H 8.629 8.629 8.267 0.362 RESID 50 (H): HA 4.065 4.065 4.573 -0.508 RESID 50 (H): CA 58.070 58.070 58.101 -0.031 RESID 50 (H): CB 27.571 27.571 29.789 -2.218 RESID 51 (N): HA 4.731 4.731 4.746 -0.015 RESID 51 (N): CA 53.837 53.837 54.031 -0.194 RESID 51 (N): CB 39.159 39.159 39.941 -0.782 RESID 52 (D): N 119.232 119.232 116.806 2.426 RESID 52 (D): HA 4.982 4.982 4.662 0.320 RESID 52 (D): C 174.161 174.161 174.503 -0.342 RESID 52 (D): CA 53.613 53.613 53.386 0.227 RESID 52 (D): CB 43.595 43.595 43.399 0.196 RESID 52 (D): H 8.011 8.011 7.664 0.347 RESID 53 (F): N 118.122 118.122 118.723 -0.601 RESID 53 (F): HA 5.186 5.186 4.770 0.416 RESID 53 (F): C 175.296 175.296 175.472 -0.176 RESID 53 (F): CA 57.446 57.446 58.888 -1.442 RESID 53 (F): CB 41.963 41.963 40.299 1.664 RESID 53 (F): H 8.516 8.516 8.259 0.257 RESID 54 (V): N 118.602 118.602 115.313 3.289 RESID 54 (V): HA 5.337 5.337 5.439 -0.102 RESID 54 (V): CA 60.386 60.386 59.974 0.412 RESID 54 (V): CB 36.684 36.684 36.208 0.476 RESID 54 (V): H 9.350 9.350 8.920 0.430 RESID 55 (A): HA 4.728 4.728 4.894 -0.166 RESID 55 (A): C 174.798 174.798 175.468 -0.670 RESID 55 (A): CA 50.792 50.792 50.838 -0.046 RESID 55 (A): CB 21.382 21.382 22.346 -0.964 RESID 56 (I): N 121.147 121.147 125.292 -4.145 RESID 56 (I): HA 4.543 4.543 4.501 0.042 RESID 56 (I): C 175.528 175.528 175.135 0.393 RESID 56 (I): CA 60.901 60.901 60.427 0.474 RESID 56 (I): CB 38.343 38.343 37.598 0.745 RESID 56 (I): H 8.218 8.218 8.603 -0.385 RESID 57 (L): N 127.262 127.262 126.872 0.390 RESID 57 (L): HA 4.529 4.529 4.433 0.096 RESID 57 (L): C 175.136 175.136 175.862 -0.726 RESID 57 (L): CA 52.714 52.714 53.538 -0.824 RESID 57 (L): CB 45.291 45.291 43.318 1.973 RESID 57 (L): H 8.808 8.808 8.853 -0.045 RESID 58 (D): N 124.321 124.321 119.650 4.671 RESID 58 (D): HA 4.650 4.650 4.732 -0.082 RESID 58 (D): C 174.919 174.919 174.607 0.312 RESID 58 (D): CA 52.987 52.987 53.196 -0.209 RESID 58 (D): CB 39.673 39.673 40.405 -0.732 RESID 58 (D): H 8.593 8.593 8.338 0.255 RESID 59 (L): N 123.969 123.969 124.896 -0.927 RESID 59 (L): HA 4.572 4.572 4.665 -0.093 RESID 59 (L): C 175.046 175.046 175.269 -0.223 RESID 59 (L): CA 50.964 50.964 51.038 -0.074 RESID 59 (L): CB 42.953 42.953 42.273 0.680 RESID 59 (L): H 7.685 7.685 7.532 0.153 RESID 60 (P): HA 4.628 4.628 4.345 0.283 RESID 60 (P): C 175.565 175.565 176.150 -0.585 RESID 60 (P): CA 61.577 61.577 64.385 -2.808 RESID 60 (P): CB 32.705 32.705 32.598 0.107 RESID 61 (E): N 119.228 119.228 118.110 1.118 RESID 61 (E): HA 3.887 3.887 4.468 -0.581 RESID 61 (E): C 176.144 176.144 175.169 0.975 RESID 61 (E): CA 57.488 57.488 56.388 1.100 RESID 61 (E): CB 30.276 30.276 31.169 -0.894 RESID 61 (E): H 8.507 8.507 8.181 0.326 RESID 62 (G): N 111.560 111.560 115.146 -3.586 RESID 62 (G): C 171.300 171.300 172.314 -1.014 RESID 62 (G): CA 43.532 43.532 45.628 -2.096 RESID 62 (G): H 8.831 8.831 8.673 0.158 RESID 63 (E): N 119.060 119.060 123.581 -4.521 RESID 63 (E): HA 4.857 4.857 5.028 -0.171 RESID 63 (E): C 175.572 175.572 174.128 1.444 RESID 63 (E): CA 54.917 54.917 55.376 -0.459 RESID 63 (E): CB 31.372 31.372 32.358 -0.986 RESID 63 (E): H 8.015 8.015 8.161 -0.146 RESID 64 (H): N 121.537 121.537 122.515 -0.978 RESID 64 (H): HA 4.852 4.852 5.118 -0.266 RESID 64 (H): C 174.629 174.629 174.076 0.553 RESID 64 (H): CA 55.046 55.046 55.297 -0.251 RESID 64 (H): CB 34.139 34.139 33.075 1.064 RESID 64 (H): H 8.832 8.832 9.392 -0.560 RESID 65 (Q): N 121.618 121.618 119.467 2.151 RESID 65 (Q): HA 5.705 5.705 5.282 0.423 RESID 65 (Q): C 176.317 176.317 175.866 0.451 RESID 65 (Q): CA 53.957 53.957 54.650 -0.693 RESID 65 (Q): CB 32.362 32.362 31.839 0.523 RESID 65 (Q): H 8.684 8.684 8.456 0.228 RESID 66 (Y): N 116.465 116.465 115.592 0.873 RESID 66 (Y): HA 5.317 5.317 4.864 0.453 RESID 66 (Y): C 171.716 171.716 172.775 -1.059 RESID 66 (Y): CA 56.868 56.868 56.678 0.190 RESID 66 (Y): CB 41.007 41.007 40.937 0.070 RESID 66 (Y): H 8.943 8.943 9.172 -0.229 RESID 67 (K): N 119.934 119.934 118.582 1.352 RESID 67 (K): HA 4.524 4.524 5.026 -0.502 RESID 67 (K): C 173.050 173.050 174.747 -1.697 RESID 67 (K): CA 57.695 57.695 54.566 3.129 RESID 67 (K): CB 36.637 36.637 37.123 -0.486 RESID 67 (K): H 9.087 9.087 8.353 0.734 RESID 68 (F): N 120.459 120.459 121.991 -1.532 RESID 68 (F): HA 5.512 5.512 4.940 0.572 RESID 68 (F): C 173.807 173.807 175.269 -1.462 RESID 68 (F): CA 57.137 57.137 57.736 -0.599 RESID 68 (F): CB 40.781 40.781 40.590 0.191 RESID 68 (F): H 7.962 7.962 8.288 -0.326 RESID 69 (F): N 125.179 125.179 123.182 1.997 RESID 69 (F): HA 4.716 4.716 5.003 -0.287 RESID 69 (F): C 174.473 174.473 173.608 0.865 RESID 69 (F): CA 56.297 56.297 56.146 0.151 RESID 69 (F): CB 40.746 40.746 41.834 -1.088 RESID 69 (F): H 8.836 8.836 8.745 0.091 RESID 70 (V): N 127.072 127.072 126.543 0.529 RESID 70 (V): HA 4.389 4.389 4.666 -0.277 RESID 70 (V): C 175.646 175.646 175.977 -0.331 RESID 70 (V): CA 60.703 60.703 59.060 1.643 RESID 70 (V): CB 33.685 33.685 33.533 0.152 RESID 70 (V): H 8.750 8.750 8.413 0.337 RESID 71 (D): N 129.004 129.004 129.264 -0.260 RESID 71 (D): HA 4.281 4.281 4.206 0.075 RESID 71 (D): C 176.141 176.141 175.879 0.262 RESID 71 (D): CA 55.751 55.751 55.206 0.545 RESID 71 (D): CB 39.670 39.670 40.144 -0.474 RESID 71 (D): H 8.968 8.968 8.438 0.530 RESID 72 (G): N 100.892 100.892 104.334 -3.442 RESID 72 (G): C 173.156 173.156 173.649 -0.493 RESID 72 (G): CA 45.467 45.467 45.064 0.403 RESID 72 (G): H 7.532 7.532 8.100 -0.568 RESID 73 (Q): N 117.670 117.670 117.481 0.189 RESID 73 (Q): HA 4.521 4.521 4.289 0.232 RESID 73 (Q): C 174.015 174.015 174.243 -0.228 RESID 73 (Q): CA 53.315 53.315 53.720 -0.405 RESID 73 (Q): CB 31.897 31.897 32.578 -0.681 RESID 73 (Q): H 6.972 6.972 7.217 -0.245 RESID 74 (W): N 124.138 124.138 122.439 1.699 RESID 74 (W): HA 5.693 5.693 5.241 0.452 RESID 74 (W): C 177.147 177.147 177.144 0.003 RESID 74 (W): CA 57.020 57.020 56.655 0.365 RESID 74 (W): CB 30.432 30.432 30.464 -0.032 RESID 74 (W): H 8.989 8.989 8.411 0.578 RESID 75 (V): N 123.056 123.056 119.805 3.251 RESID 75 (V): HA 4.940 4.940 4.782 0.158 RESID 75 (V): C 172.513 172.513 173.967 -1.454 RESID 75 (V): CA 61.024 61.024 59.774 1.250 RESID 75 (V): CB 36.364 36.364 35.399 0.965 RESID 75 (V): H 9.824 9.824 8.390 1.434 RESID 76 (H): N 120.174 120.174 118.840 1.334 RESID 76 (H): HA 5.581 5.581 5.295 0.286 RESID 76 (H): C 173.141 173.141 174.068 -0.927 RESID 76 (H): CA 54.214 54.214 53.716 0.498 RESID 76 (H): CB 32.942 32.942 32.692 0.250 RESID 76 (H): H 7.732 7.732 8.338 -0.606 RESID 77 (D): N 121.468 121.468 121.626 -0.158 RESID 77 (D): HA 5.148 5.148 4.961 0.187 RESID 77 (D): C 177.178 177.178 176.269 0.909 RESID 77 (D): CA 50.586 50.586 50.469 0.117 RESID 77 (D): CB 42.265 42.265 42.355 -0.090 RESID 77 (D): H 10.724 10.724 8.794 1.930 RESID 78 (P): HA 4.561 4.561 4.566 -0.005 RESID 78 (P): C 177.474 177.474 176.851 0.623 RESID 78 (P): CA 64.070 64.070 64.218 -0.148 RESID 78 (P): CB 32.341 32.341 32.832 -0.491 RESID 79 (S): N 116.156 116.156 112.667 3.489 RESID 79 (S): HA 4.516 4.516 4.486 0.030 RESID 79 (S): C 173.815 173.815 174.833 -1.018 RESID 79 (S): CA 59.325 59.325 58.547 0.778 RESID 79 (S): CB 63.859 63.859 63.516 0.343 RESID 79 (S): H 8.891 8.891 8.093 0.798 RESID 80 (E): N 122.460 122.460 120.912 1.548 RESID 80 (E): HA 5.007 5.007 4.735 0.272 RESID 80 (E): CA 53.408 53.408 53.863 -0.455 RESID 80 (E): CB 30.595 30.595 30.895 -0.300 RESID 80 (E): H 7.367 7.367 7.644 -0.277 RESID 81 (P): HA 4.481 4.481 4.547 -0.066 RESID 81 (P): C 177.067 177.067 175.787 1.280 RESID 81 (P): CA 63.751 63.751 62.862 0.889 RESID 81 (P): CB 32.526 32.526 32.347 0.179 RESID 82 (V): N 114.124 114.124 117.557 -3.433 RESID 82 (V): HA 5.595 5.595 5.059 0.536 RESID 82 (V): C 175.730 175.730 174.590 1.140 RESID 82 (V): CA 58.539 58.539 58.603 -0.064 RESID 82 (V): CB 36.666 36.666 34.575 2.091 RESID 82 (V): H 8.192 8.192 8.018 0.174 RESID 83 (V): N 117.870 117.870 119.973 -2.103 RESID 83 (V): HA 4.441 4.441 4.839 -0.398 RESID 83 (V): C 172.570 172.570 174.580 -2.010 RESID 83 (V): CA 59.813 59.813 59.669 0.145 RESID 83 (V): CB 35.576 35.576 34.628 0.948 RESID 83 (V): H 8.911 8.911 8.741 0.170 RESID 84 (T): N 120.137 120.137 115.478 4.659 RESID 84 (T): HA 4.783 4.783 4.921 -0.138 RESID 84 (T): C 175.257 175.257 174.313 0.944 RESID 84 (T): CA 61.934 61.934 61.267 0.667 RESID 84 (T): CB 68.748 68.748 69.869 -1.121 RESID 84 (T): H 8.228 8.228 8.182 0.046 RESID 85 (S): N 125.178 125.178 121.372 3.806 RESID 85 (S): HA 4.552 4.552 4.462 0.090 RESID 85 (S): C 176.875 176.875 176.057 0.818 RESID 85 (S): CA 57.286 57.286 57.615 -0.329 RESID 85 (S): CB 66.744 66.744 64.037 2.707 RESID 85 (S): H 9.641 9.641 8.807 0.834 RESID 86 (Q): N 121.080 121.080 120.934 0.146 RESID 86 (Q): HA 4.113 4.113 4.199 -0.086 RESID 86 (Q): C 176.393 176.393 175.562 0.831 RESID 86 (Q): CA 58.290 58.290 57.892 0.398 RESID 86 (Q): CB 28.443 28.443 28.031 0.412 RESID 86 (Q): H 9.379 9.379 8.698 0.681 RESID 87 (L): N 117.582 117.582 118.315 -0.733 RESID 87 (L): HA 4.290 4.290 4.583 -0.293 RESID 87 (L): C 175.023 175.023 177.531 -2.508 RESID 87 (L): CA 54.320 54.320 53.819 0.501 RESID 87 (L): CB 44.277 44.277 40.118 4.159 RESID 87 (L): H 7.352 7.352 7.589 -0.237 RESID 88 (G): N 106.852 106.852 107.846 -0.994 RESID 88 (G): C 174.437 174.437 174.282 0.155 RESID 88 (G): CA 44.892 44.892 46.081 -1.189 RESID 88 (G): H 7.942 7.942 7.649 0.293 RESID 89 (T): N 109.212 109.212 111.884 -2.672 RESID 89 (T): HA 4.520 4.520 4.316 0.204 RESID 89 (T): C 172.232 172.232 174.092 -1.860 RESID 89 (T): CA 58.639 58.639 60.386 -1.748 RESID 89 (T): CB 70.922 70.922 69.847 1.075 RESID 89 (T): H 7.086 7.086 7.504 -0.418 RESID 90 (I): N 121.192 121.192 126.639 -5.447 RESID 90 (I): HA 4.346 4.346 4.542 -0.196 RESID 90 (I): CA 60.578 60.578 60.914 -0.336 RESID 90 (I): CB 38.022 38.022 37.050 0.972 RESID 90 (I): H 8.529 8.529 8.655 -0.126 RESID 91 (N): N 123.832 123.832 124.466 -0.634 RESID 91 (N): HA 5.331 5.331 5.078 0.253 RESID 91 (N): C 175.606 175.606 173.698 1.908 RESID 91 (N): CA 50.679 50.679 51.716 -1.037 RESID 91 (N): CB 42.029 42.029 43.046 -1.017 RESID 91 (N): H 8.813 8.813 9.021 -0.208 RESID 92 (N): N 114.977 114.977 116.915 -1.938 RESID 92 (N): HA 5.730 5.730 5.219 0.511 RESID 92 (N): C 173.714 173.714 173.258 0.456 RESID 92 (N): CA 54.557 54.557 52.675 1.882 RESID 92 (N): CB 42.275 42.275 41.428 0.847 RESID 92 (N): H 8.693 8.693 8.341 0.352 RESID 93 (L): N 120.049 120.049 123.369 -3.320 RESID 93 (L): HA 5.339 5.339 5.092 0.247 RESID 93 (L): C 175.937 175.937 174.891 1.046 RESID 93 (L): CA 53.394 53.394 54.114 -0.720 RESID 93 (L): CB 47.237 47.237 45.532 1.704 RESID 93 (L): H 7.589 7.589 7.990 -0.401 RESID 94 (I): N 124.644 124.644 125.393 -0.749 RESID 94 (I): HA 4.893 4.893 4.552 0.341 RESID 94 (I): C 172.070 172.070 173.713 -1.643 RESID 94 (I): CA 59.250 59.250 59.464 -0.214 RESID 94 (I): CB 42.095 42.095 42.307 -0.212 RESID 94 (I): H 9.266 9.266 9.310 -0.044 RESID 95 (H): N 126.857 126.857 125.421 1.436 RESID 95 (H): HA 5.137 5.137 5.103 0.034 RESID 95 (H): C 174.569 174.569 174.197 0.372 RESID 95 (H): CA 54.357 54.357 54.189 0.168 RESID 95 (H): CB 31.183 31.183 33.156 -1.973 RESID 95 (H): H 8.704 8.704 8.391 0.313 RESID 96 (V): N 128.553 128.553 122.907 5.646 RESID 96 (V): HA 4.149 4.149 4.420 -0.271 RESID 96 (V): C 175.533 175.533 174.979 0.554 RESID 96 (V): CA 62.493 62.493 60.888 1.605 RESID 96 (V): CB 32.371 32.371 34.085 -1.714 RESID 96 (V): H 9.101 9.101 8.380 0.721 RESID 97 (K): N 128.639 128.639 126.323 2.316 RESID 97 (K): HA 4.581 4.581 4.529 0.052 RESID 97 (K): C 176.045 176.045 175.527 0.518 RESID 97 (K): CA 55.149 55.149 54.773 0.376 RESID 97 (K): CB 34.664 34.664 34.093 0.571 RESID 97 (K): H 8.715 8.715 8.506 0.209 RESID 98 (K): N 122.779 122.779 125.085 -2.306 RESID 98 (K): HA 4.150 4.150 4.190 -0.040 RESID 98 (K): C 176.953 176.953 177.492 -0.539 RESID 98 (K): CA 57.297 57.297 56.891 0.406 RESID 98 (K): CB 32.857 32.857 31.394 1.463 RESID 98 (K): H 8.736 8.736 8.845 -0.109 RESID 99 (S): N 116.779 116.779 121.179 -4.400 RESID 99 (S): HA 4.378 4.378 4.535 -0.157 RESID 99 (S): C 174.365 174.365 175.971 -1.606 RESID 99 (S): CA 58.599 58.599 60.977 -2.378 RESID 99 (S): CB 63.763 63.763 63.866 -0.103 RESID 99 (S): H 8.394 8.394 8.517 -0.123 RESID 100 (D): N 122.456 122.456 122.735 -0.279 RESID 100 (D): HA 4.542 4.542 4.376 0.166 RESID 100 (D): C 175.829 175.829 176.535 -0.706 RESID 100 (D): CA 54.888 54.888 56.742 -1.855 RESID 100 (D): CB 40.971 40.971 40.648 0.323 RESID 100 (D): H 8.289 8.289 8.700 -0.411 RESID 101 (F): N 118.610 118.610 117.453 1.157 RESID 101 (F): HA 4.605 4.605 4.260 0.345 RESID 101 (F): C 175.336 175.336 176.783 -1.447 RESID 101 (F): CA 57.475 57.475 60.475 -3.000 RESID 101 (F): CB 39.632 39.632 39.805 -0.173 RESID 101 (F): H 7.920 7.920 8.201 -0.281 RESID 102 (E): N 122.036 122.036 118.433 3.603 RESID 102 (E): HA 4.210 4.210 4.238 -0.028 RESID 102 (E): CA 56.356 56.356 57.735 -1.379 RESID 102 (E): CB 30.629 30.629 30.009 0.620 RESID 102 (E): H 8.133 8.133 8.142 -0.009 RESID 103 (V): N 120.634 120.634 121.182 -0.548 RESID 103 (V): HA 4.050 4.050 4.117 -0.067 RESID 103 (V): CA 61.837 61.837 61.916 -0.079 RESID 103 (V): CB 33.191 33.191 32.207 0.984 RESID 103 (V): H 7.929 7.929 7.995 -0.066 RESID 104 (F): N 124.373 124.373 123.474 0.899 RESID 104 (F): HA 4.727 4.727 4.633 0.094 RESID 104 (F): C 174.547 174.547 175.390 -0.843 RESID 104 (F): CA 57.194 57.194 58.478 -1.284 RESID 104 (F): CB 39.987 39.987 39.510 0.477 RESID 104 (F): H 8.343 8.343 8.631 -0.288 N HA C CA CB H RESID 3 (M): -1.670 0.051 -0.029 -0.377 -0.447 -0.276 RESID 4 (G): 3.589 ----- 0.530 0.525 ----- 0.245 RESID 5 (I): -0.741 -0.374 1.029 0.857 -0.953 -0.334 RESID 6 (R): 0.881 -0.503 0.754 0.996 -0.653 -0.149 RESID 7 (N): 4.108 -0.252 ----- 0.990 -1.650 0.098 RESID 8 (S): 1.077 -0.710 1.818 0.908 -3.130 -0.091 RESID 9 (D): 2.802 -0.336 1.698 1.268 -1.531 -0.014 RESID 10 (S): 0.232 -0.258 1.391 0.693 -1.214 -0.133 RESID 11 (V): -1.104 -0.081 0.763 0.507 -0.036 -0.327 RESID 12 (K): -0.693 ----- ----- 1.004 1.312 -0.092 RESID 13 (P): ----- -0.025 0.544 0.603 0.011 ----- RESID 14 (T): 2.498 -0.310 0.528 0.563 0.444 0.018 RESID 15 (Q): -1.344 -0.160 -0.012 1.248 -0.515 0.025 RESID 16 (Q): 3.476 -0.104 -2.098 -1.816 0.948 -0.077 RESID 17 (A): 2.688 0.057 -0.568 -0.337 1.645 0.258 RESID 18 (R): -3.505 0.340 -0.599 -0.612 1.252 0.827 RESID 19 (P): ----- 0.108 -0.235 0.544 -0.189 ----- RESID 20 (T): 1.782 -0.209 -0.836 1.634 1.736 0.665 RESID 21 (V): -0.893 -0.431 0.553 1.339 -1.356 0.091 RESID 22 (I): 2.521 -0.203 -0.414 -0.567 -1.548 0.058 RESID 23 (R): -1.783 0.521 -0.862 -1.167 1.559 0.015 RESID 24 (W): -3.939 0.210 3.653 0.173 -0.459 0.092 RESID 25 (S): 3.695 0.454 ----- 1.659 0.215 1.266 RESID 26 (E): ----- 0.026 0.385 -1.354 -1.614 ----- RESID 27 (G): 0.642 ----- -1.116 -0.663 ----- -0.135 RESID 28 (G): -0.792 ----- -1.824 -0.400 ----- -0.136 RESID 29 (K): 0.920 0.093 0.573 -0.076 0.687 1.459 RESID 30 (E): 1.827 -0.097 -0.415 0.663 1.339 0.700 RESID 31 (V): 1.899 -0.344 -0.830 1.254 1.075 -0.384 RESID 32 (F): 0.719 0.029 0.425 -0.773 0.485 0.012 RESID 33 (I): -2.914 0.214 -0.157 -0.235 1.545 0.366 RESID 34 (S): -4.536 -0.360 -1.609 -0.202 0.072 -0.030 RESID 35 (G): -1.192 ----- 0.038 1.618 ----- -1.019 RESID 36 (S): -1.884 -0.760 0.582 -0.224 -1.121 0.958 RESID 37 (F): 0.167 0.068 -0.397 -1.659 -0.262 -0.723 RESID 38 (N): 2.861 0.401 1.238 -0.529 -2.339 -0.527 RESID 39 (N): -1.255 -0.090 -1.820 -0.161 -0.420 0.388 RESID 40 (W): -0.479 -0.042 0.942 -0.600 -1.418 0.475 RESID 41 (S): -0.353 -0.163 -0.421 -0.056 0.727 -0.303 RESID 42 (T): -1.964 0.066 0.910 -0.622 -0.114 -0.820 RESID 43 (K): ----- 0.145 ----- 0.233 0.538 ----- RESID 44 (I): 2.521 0.440 ----- -1.136 1.822 1.544 RESID 45 (P): ----- -0.378 -0.179 0.704 -0.209 ----- RESID 46 (L): -2.926 0.143 ----- 1.568 -0.029 -0.044 RESID 47 (I): -5.653 0.398 -0.340 -1.696 2.298 0.580 RESID 48 (K): -1.300 -0.077 0.753 0.259 -0.132 0.116 RESID 49 (S): 2.393 -0.133 -0.679 0.041 -1.199 0.362 RESID 50 (H): ----- -0.508 ----- -0.031 -2.218 ----- RESID 51 (N): ----- -0.015 ----- -0.194 -0.782 ----- RESID 52 (D): 2.426 0.320 -0.342 0.227 0.196 0.347 RESID 53 (F): -0.601 0.416 -0.176 -1.442 1.664 0.257 RESID 54 (V): 3.289 -0.102 ----- 0.412 0.476 0.430 RESID 55 (A): ----- -0.166 -0.670 -0.046 -0.964 ----- RESID 56 (I): -4.145 0.042 0.393 0.474 0.745 -0.385 RESID 57 (L): 0.390 0.096 -0.726 -0.824 1.973 -0.045 RESID 58 (D): 4.671 -0.082 0.312 -0.209 -0.732 0.255 RESID 59 (L): -0.927 -0.093 -0.223 -0.074 0.680 0.153 RESID 60 (P): ----- 0.283 -0.585 -2.808 0.107 ----- RESID 61 (E): 1.118 -0.581 0.975 1.100 -0.894 0.326 RESID 62 (G): -3.586 ----- -1.014 -2.096 ----- 0.158 RESID 63 (E): -4.521 -0.171 1.444 -0.459 -0.986 -0.146 RESID 64 (H): -0.978 -0.266 0.553 -0.251 1.064 -0.560 RESID 65 (Q): 2.151 0.423 0.451 -0.693 0.523 0.228 RESID 66 (Y): 0.873 0.453 -1.059 0.190 0.070 -0.229 RESID 67 (K): 1.352 -0.502 -1.697 3.129 -0.486 0.734 RESID 68 (F): -1.532 0.572 -1.462 -0.599 0.191 -0.326 RESID 69 (F): 1.997 -0.287 0.865 0.151 -1.088 0.091 RESID 70 (V): 0.529 -0.277 -0.331 1.643 0.152 0.337 RESID 71 (D): -0.260 0.075 0.262 0.545 -0.474 0.530 RESID 72 (G): -3.442 ----- -0.493 0.403 ----- -0.568 RESID 73 (Q): 0.189 0.232 -0.228 -0.405 -0.681 -0.245 RESID 74 (W): 1.699 0.452 0.003 0.365 -0.032 0.578 RESID 75 (V): 3.251 0.158 -1.454 1.250 0.965 1.434 RESID 76 (H): 1.334 0.286 -0.927 0.498 0.250 -0.606 RESID 77 (D): -0.158 0.187 0.909 0.117 -0.090 1.930 RESID 78 (P): ----- -0.005 0.623 -0.148 -0.491 ----- RESID 79 (S): 3.489 0.030 -1.018 0.778 0.343 0.798 RESID 80 (E): 1.548 0.272 ----- -0.455 -0.300 -0.277 RESID 81 (P): ----- -0.066 1.280 0.889 0.179 ----- RESID 82 (V): -3.433 0.536 1.140 -0.064 2.091 0.174 RESID 83 (V): -2.103 -0.398 -2.010 0.145 0.948 0.170 RESID 84 (T): 4.659 -0.138 0.944 0.667 -1.121 0.046 RESID 85 (S): 3.806 0.090 0.818 -0.329 2.707 0.834 RESID 86 (Q): 0.146 -0.086 0.831 0.398 0.412 0.681 RESID 87 (L): -0.733 -0.293 -2.508 0.501 4.159 -0.237 RESID 88 (G): -0.994 ----- 0.155 -1.189 ----- 0.293 RESID 89 (T): -2.672 0.204 -1.860 -1.748 1.075 -0.418 RESID 90 (I): -5.447 -0.196 ----- -0.336 0.972 -0.126 RESID 91 (N): -0.634 0.253 1.908 -1.037 -1.017 -0.208 RESID 92 (N): -1.938 0.511 0.456 1.882 0.847 0.352 RESID 93 (L): -3.320 0.247 1.046 -0.720 1.704 -0.401 RESID 94 (I): -0.749 0.341 -1.643 -0.214 -0.212 -0.044 RESID 95 (H): 1.436 0.034 0.372 0.168 -1.973 0.313 RESID 96 (V): 5.646 -0.271 0.554 1.605 -1.714 0.721 RESID 97 (K): 2.316 0.052 0.518 0.376 0.571 0.209 RESID 98 (K): -2.306 -0.040 -0.539 0.406 1.463 -0.109 RESID 99 (S): -4.400 -0.157 -1.606 -2.378 -0.103 -0.123 RESID 100 (D): -0.279 0.166 -0.706 -1.855 0.323 -0.411 RESID 101 (F): 1.157 0.345 -1.447 -3.000 -0.173 -0.281 RESID 102 (E): 3.603 -0.028 ----- -1.379 0.620 -0.009 RESID 103 (V): -0.548 -0.067 ----- -0.079 0.984 -0.066 RESID 104 (F): 0.899 0.094 -0.843 -1.284 0.477 -0.288 DATA CS_STAT_INFO N RMS: 2.701 ppm Count: 92 Average Difference: 0.036 +/- 2.716 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 108 Average Difference: 0.027 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 1.061 ppm Count: 90 Average Difference: 0.052 +/- 1.066 ppm DATA CS_STAT_INFO CA RMS: 1.044 ppm Count: 103 Average Difference: 0.005 +/- 1.049 ppm DATA CS_STAT_INFO CB RMS: 1.185 ppm Count: 96 Average Difference: -0.103 +/- 1.187 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 92 Average Difference: -0.109 +/- 0.536 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): N 116.886 116.886 123.622 -6.736 RESID 2 (A): HA 4.355 4.355 5.102 -0.747 RESID 2 (A): C 177.706 177.706 176.984 0.722 RESID 2 (A): CA 52.606 52.606 51.946 0.660 RESID 2 (A): CB 19.392 19.392 20.137 -0.745 RESID 2 (A): H 7.160 7.160 9.910 -2.750 RESID 3 (M): N 119.671 119.671 120.540 -0.869 RESID 3 (M): HA 4.477 4.477 5.427 -0.950 RESID 3 (M): C 176.670 176.670 176.007 0.663 RESID 3 (M): CA 55.587 55.587 54.792 0.795 RESID 3 (M): CB 32.898 32.898 35.418 -2.520 RESID 3 (M): H 8.525 8.525 9.709 -1.184 RESID 4 (G): N 110.196 110.196 110.001 0.195 RESID 4 (G): C 173.834 173.834 173.115 0.719 RESID 4 (G): CA 45.322 45.322 44.859 0.463 RESID 4 (G): H 8.395 8.395 8.344 0.051 RESID 5 (I): N 120.204 120.204 120.307 -0.103 RESID 5 (I): HA 4.185 4.185 4.304 -0.119 RESID 5 (I): C 176.241 176.241 176.510 -0.269 RESID 5 (I): CA 61.105 61.105 60.692 0.413 RESID 5 (I): CB 38.877 38.877 38.233 0.644 RESID 5 (I): H 7.986 7.986 7.983 0.003 RESID 6 (R): N 125.289 125.289 121.441 3.848 RESID 6 (R): HA 4.371 4.371 4.260 0.111 RESID 6 (R): C 175.963 175.963 175.673 0.290 RESID 6 (R): CA 55.901 55.901 56.809 -0.908 RESID 6 (R): CB 30.913 30.913 30.524 0.389 RESID 6 (R): H 8.464 8.464 8.071 0.393 RESID 7 (N): N 120.955 120.955 120.121 0.834 RESID 7 (N): HA 4.702 4.702 4.786 -0.084 RESID 7 (N): CA 53.489 53.489 52.463 1.026 RESID 7 (N): CB 38.921 38.921 39.829 -0.908 RESID 7 (N): H 8.552 8.552 8.526 0.026 RESID 8 (S): N 116.049 116.049 115.476 0.573 RESID 8 (S): HA 4.418 4.418 4.767 -0.349 RESID 8 (S): C 174.411 174.411 173.043 1.368 RESID 8 (S): CA 58.729 58.729 57.559 1.170 RESID 8 (S): CB 63.748 63.748 64.810 -1.062 RESID 8 (S): H 8.369 8.369 8.708 -0.339 RESID 9 (D): N 122.115 122.115 120.628 1.487 RESID 9 (D): HA 4.631 4.631 4.866 -0.235 RESID 9 (D): C 176.309 176.309 174.695 1.614 RESID 9 (D): CA 54.633 54.633 53.260 1.373 RESID 9 (D): CB 41.099 41.099 42.541 -1.442 RESID 9 (D): H 8.336 8.336 8.398 -0.062 RESID 10 (S): N 115.473 115.473 114.336 1.137 RESID 10 (S): HA 4.427 4.427 4.611 -0.184 RESID 10 (S): C 174.344 174.344 173.315 1.029 RESID 10 (S): CA 58.568 58.568 57.755 0.813 RESID 10 (S): CB 63.894 63.894 65.309 -1.415 RESID 10 (S): H 8.140 8.140 8.290 -0.150 RESID 11 (V): N 121.765 121.765 123.269 -1.504 RESID 11 (V): HA 4.111 4.111 4.070 0.041 RESID 11 (V): C 175.840 175.840 176.047 -0.207 RESID 11 (V): CA 62.225 62.225 62.056 0.169 RESID 11 (V): CB 32.578 32.578 32.107 0.471 RESID 11 (V): H 8.044 8.044 8.366 -0.322 RESID 12 (K): N 126.665 126.665 128.383 -1.718 RESID 12 (K): CA 54.152 54.152 55.073 -0.921 RESID 12 (K): CB 32.576 32.576 31.621 0.955 RESID 12 (K): H 8.357 8.357 8.458 -0.101 RESID 13 (P): HA 4.487 4.487 4.521 -0.034 RESID 13 (P): C 177.048 177.048 176.619 0.429 RESID 13 (P): CA 63.143 63.143 62.577 0.566 RESID 13 (P): CB 32.185 32.185 32.022 0.163 RESID 14 (T): N 114.592 114.592 113.261 1.331 RESID 14 (T): HA 4.280 4.280 4.162 0.118 RESID 14 (T): C 174.490 174.490 173.935 0.555 RESID 14 (T): CA 62.033 62.033 63.065 -1.032 RESID 14 (T): CB 69.818 69.818 69.015 0.803 RESID 14 (T): H 8.235 8.235 8.073 0.162 RESID 15 (Q): N 122.606 122.606 119.858 2.748 RESID 15 (Q): HA 4.370 4.370 4.440 -0.070 RESID 15 (Q): C 175.455 175.455 174.899 0.556 RESID 15 (Q): CA 55.624 55.624 54.922 0.702 RESID 15 (Q): CB 29.713 29.713 31.906 -2.193 RESID 15 (Q): H 8.382 8.382 8.637 -0.255 RESID 16 (Q): N 122.140 122.140 119.202 2.938 RESID 16 (Q): HA 4.287 4.287 4.506 -0.219 RESID 16 (Q): C 175.106 175.106 175.943 -0.837 RESID 16 (Q): CA 55.628 55.628 55.580 0.048 RESID 16 (Q): CB 29.783 29.783 29.040 0.743 RESID 16 (Q): H 8.454 8.454 8.729 -0.275 RESID 17 (A): N 125.456 125.456 123.508 1.948 RESID 17 (A): HA 4.323 4.323 4.189 0.135 RESID 17 (A): C 176.727 176.727 177.240 -0.513 RESID 17 (A): CA 51.835 51.835 51.947 -0.112 RESID 17 (A): CB 19.883 19.883 19.621 0.262 RESID 17 (A): H 8.330 8.330 7.716 0.614 RESID 18 (R): N 122.051 122.051 120.523 1.528 RESID 18 (R): HA 4.648 4.648 4.811 -0.163 RESID 18 (R): C 174.137 174.137 174.293 -0.156 RESID 18 (R): CA 53.331 53.331 52.696 0.635 RESID 18 (R): CB 30.829 30.829 30.744 0.085 RESID 18 (R): H 8.547 8.547 8.201 0.346 RESID 19 (P): HA 4.612 4.612 4.633 -0.021 RESID 19 (P): C 176.168 176.168 176.093 0.075 RESID 19 (P): CA 63.182 63.182 62.552 0.630 RESID 19 (P): CB 32.172 32.172 32.316 -0.144 RESID 20 (T): N 121.618 121.618 117.647 3.971 RESID 20 (T): HA 4.236 4.236 4.518 -0.282 RESID 20 (T): C 172.353 172.353 172.945 -0.592 RESID 20 (T): CA 63.190 63.190 61.385 1.805 RESID 20 (T): CB 71.081 71.081 71.539 -0.458 RESID 20 (T): H 9.060 9.060 8.252 0.808 RESID 21 (V): N 127.181 127.181 126.697 0.484 RESID 21 (V): HA 4.594 4.594 4.687 -0.093 RESID 21 (V): C 175.430 175.430 174.559 0.871 RESID 21 (V): CA 61.641 61.641 60.603 1.038 RESID 21 (V): CB 32.330 32.330 32.949 -0.619 RESID 21 (V): H 8.549 8.549 8.465 0.084 RESID 22 (I): N 130.361 130.361 128.647 1.714 RESID 22 (I): HA 4.301 4.301 4.460 -0.159 RESID 22 (I): C 173.845 173.845 174.285 -0.440 RESID 22 (I): CA 59.654 59.654 60.306 -0.652 RESID 22 (I): CB 39.797 39.797 40.377 -0.580 RESID 22 (I): H 8.901 8.901 9.179 -0.278 RESID 23 (R): N 125.867 125.867 126.748 -0.881 RESID 23 (R): HA 5.490 5.490 5.025 0.465 RESID 23 (R): C 174.214 174.214 174.709 -0.495 RESID 23 (R): CA 54.176 54.176 54.782 -0.606 RESID 23 (R): CB 34.569 34.569 33.543 1.026 RESID 23 (R): H 8.679 8.679 8.654 0.025 RESID 24 (W): N 123.202 123.202 126.653 -3.451 RESID 24 (W): HA 4.817 4.817 4.675 0.142 RESID 24 (W): C 177.268 177.268 173.471 3.797 RESID 24 (W): CA 55.975 55.975 56.064 -0.089 RESID 24 (W): CB 32.275 32.275 32.107 0.168 RESID 24 (W): H 9.130 9.130 9.201 -0.071 RESID 25 (S): N 123.632 123.632 121.336 2.296 RESID 25 (S): HA 4.844 4.844 4.422 0.422 RESID 25 (S): CA 58.551 58.551 57.404 1.147 RESID 25 (S): CB 64.237 64.237 63.857 0.380 RESID 25 (S): H 8.828 8.828 8.102 0.726 RESID 26 (E): HA 4.157 4.157 4.172 -0.015 RESID 26 (E): C 175.937 175.937 176.171 -0.234 RESID 26 (E): CA 55.392 55.392 56.599 -1.206 RESID 26 (E): CB 29.303 29.303 30.771 -1.468 RESID 27 (G): N 109.252 109.252 107.442 1.810 RESID 27 (G): C 173.366 173.366 174.621 -1.255 RESID 27 (G): CA 44.659 44.659 45.159 -0.500 RESID 27 (G): H 8.425 8.425 8.565 -0.140 RESID 28 (G): N 106.555 106.555 107.843 -1.288 RESID 28 (G): C 172.508 172.508 174.080 -1.572 RESID 28 (G): CA 43.733 43.733 44.156 -0.423 RESID 28 (G): H 7.939 7.939 8.003 -0.064 RESID 29 (K): N 120.690 120.690 118.437 2.253 RESID 29 (K): HA 4.640 4.640 4.465 0.175 RESID 29 (K): C 177.163 177.163 176.377 0.786 RESID 29 (K): CA 58.066 58.066 57.194 0.872 RESID 29 (K): CB 33.892 33.892 33.323 0.569 RESID 29 (K): H 10.041 10.041 8.302 1.739 RESID 30 (E): N 121.716 121.716 120.045 1.671 RESID 30 (E): HA 4.217 4.217 4.302 -0.085 RESID 30 (E): C 173.549 173.549 174.198 -0.649 RESID 30 (E): CA 56.010 56.010 55.100 0.910 RESID 30 (E): CB 32.345 32.345 30.508 1.837 RESID 30 (E): H 8.921 8.921 7.963 0.958 RESID 31 (V): N 124.290 124.290 121.622 2.668 RESID 31 (V): HA 4.465 4.465 4.802 -0.337 RESID 31 (V): C 173.517 173.517 174.448 -0.931 RESID 31 (V): CA 61.509 61.509 59.892 1.617 RESID 31 (V): CB 35.184 35.184 33.878 1.306 RESID 31 (V): H 7.643 7.643 8.035 -0.392 RESID 32 (F): N 124.288 124.288 122.770 1.518 RESID 32 (F): HA 5.579 5.579 5.458 0.121 RESID 32 (F): C 174.810 174.810 174.192 0.618 RESID 32 (F): CA 55.239 55.239 56.517 -1.278 RESID 32 (F): CB 44.416 44.416 43.729 0.687 RESID 32 (F): H 8.907 8.907 8.419 0.488 RESID 33 (I): N 116.983 116.983 119.447 -2.464 RESID 33 (I): HA 5.442 5.442 4.949 0.493 RESID 33 (I): C 173.651 173.651 173.606 0.045 RESID 33 (I): CA 59.494 59.494 60.246 -0.752 RESID 33 (I): CB 43.358 43.358 41.880 1.478 RESID 33 (I): H 9.335 9.335 8.964 0.371 RESID 34 (S): N 117.312 117.312 121.621 -4.309 RESID 34 (S): HA 4.461 4.461 4.717 -0.256 RESID 34 (S): C 170.874 170.874 172.143 -1.269 RESID 34 (S): CA 57.403 57.403 57.225 0.178 RESID 34 (S): CB 66.630 66.630 65.561 1.069 RESID 34 (S): H 8.524 8.524 8.157 0.367 RESID 35 (G): N 107.585 107.585 108.910 -1.325 RESID 35 (G): C 171.975 171.975 171.859 0.116 RESID 35 (G): CA 45.359 45.359 43.427 1.932 RESID 35 (G): H 7.079 7.079 8.085 -1.006 RESID 36 (S): N 114.672 114.672 116.889 -2.217 RESID 36 (S): HA 3.499 3.499 4.307 -0.808 RESID 36 (S): C 177.350 177.350 176.708 0.642 RESID 36 (S): CA 60.910 60.910 60.413 0.497 RESID 36 (S): CB 62.439 62.439 63.300 -0.861 RESID 36 (S): H 8.875 8.875 7.952 0.923 RESID 37 (F): N 118.700 118.700 117.779 0.921 RESID 37 (F): HA 4.476 4.476 4.425 0.051 RESID 37 (F): C 175.122 175.122 175.604 -0.482 RESID 37 (F): CA 56.991 56.991 58.375 -1.384 RESID 37 (F): CB 38.121 38.121 38.308 -0.187 RESID 37 (F): H 6.555 6.555 7.452 -0.897 RESID 38 (N): N 120.200 120.200 117.065 3.135 RESID 38 (N): HA 4.989 4.989 4.627 0.362 RESID 38 (N): C 176.279 176.279 175.096 1.183 RESID 38 (N): CA 51.275 51.275 51.949 -0.674 RESID 38 (N): CB 37.258 37.258 39.874 -2.616 RESID 38 (N): H 6.515 6.515 7.129 -0.614 RESID 39 (N): N 117.638 117.638 119.057 -1.419 RESID 39 (N): HA 4.354 4.354 4.476 -0.122 RESID 39 (N): C 173.003 173.003 174.850 -1.847 RESID 39 (N): CA 54.843 54.843 54.847 -0.004 RESID 39 (N): CB 37.196 37.196 37.487 -0.291 RESID 39 (N): H 7.890 7.890 7.521 0.369 RESID 40 (W): N 114.019 114.019 114.451 -0.432 RESID 40 (W): HA 4.188 4.188 4.263 -0.075 RESID 40 (W): C 177.846 177.846 176.249 1.597 RESID 40 (W): CA 57.367 57.367 58.077 -0.710 RESID 40 (W): CB 24.803 24.803 25.844 -1.041 RESID 40 (W): H 8.359 8.359 8.010 0.349 RESID 41 (S): N 114.771 114.771 113.853 0.918 RESID 41 (S): HA 4.101 4.101 4.425 -0.324 RESID 41 (S): C 174.912 174.912 175.018 -0.106 RESID 41 (S): CA 61.121 61.121 60.362 0.758 RESID 41 (S): CB 64.278 64.278 64.267 0.011 RESID 41 (S): H 7.723 7.723 7.967 -0.244 RESID 42 (T): N 110.598 110.598 116.475 -5.877 RESID 42 (T): HA 4.619 4.619 4.412 0.207 RESID 42 (T): C 173.710 173.710 173.164 0.546 RESID 42 (T): CA 59.875 59.875 60.576 -0.701 RESID 42 (T): CB 71.080 71.080 69.689 1.391 RESID 42 (T): H 7.033 7.033 8.119 -1.086 RESID 43 (K): HA 4.798 4.798 4.369 0.429 RESID 43 (K): CA 55.182 55.182 56.336 -1.154 RESID 43 (K): CB 33.180 33.180 32.105 1.075 RESID 44 (I): N 128.159 128.159 126.465 1.694 RESID 44 (I): HA 4.665 4.665 4.352 0.313 RESID 44 (I): CA 58.649 58.649 59.458 -0.809 RESID 44 (I): CB 40.546 40.546 38.671 1.875 RESID 44 (I): H 9.723 9.723 8.328 1.395 RESID 45 (P): HA 4.326 4.326 4.682 -0.356 RESID 45 (P): C 176.008 176.008 176.205 -0.197 RESID 45 (P): CA 63.150 63.150 62.348 0.802 RESID 45 (P): CB 32.071 32.071 32.346 -0.275 RESID 46 (L): N 122.618 122.618 124.738 -2.120 RESID 46 (L): HA 4.524 4.524 4.398 0.126 RESID 46 (L): CA 55.779 55.779 54.203 1.577 RESID 46 (L): CB 42.887 42.887 42.665 0.222 RESID 46 (L): H 8.210 8.210 8.048 0.162 RESID 47 (I): N 119.997 119.997 126.736 -6.739 RESID 47 (I): HA 4.386 4.386 4.018 0.368 RESID 47 (I): C 175.817 175.817 176.264 -0.447 RESID 47 (I): CA 59.462 59.462 61.332 -1.870 RESID 47 (I): CB 39.566 39.566 37.394 2.172 RESID 47 (I): H 8.719 8.719 8.073 0.645 RESID 48 (K): N 127.735 127.735 129.410 -1.675 RESID 48 (K): HA 3.938 3.938 4.076 -0.138 RESID 48 (K): C 176.291 176.291 175.830 0.461 RESID 48 (K): CA 56.688 56.688 56.414 0.274 RESID 48 (K): CB 32.749 32.749 32.664 0.085 RESID 48 (K): H 8.656 8.656 8.533 0.123 RESID 49 (S): N 122.161 122.161 119.849 2.312 RESID 49 (S): HA 4.395 4.395 4.705 -0.310 RESID 49 (S): C 173.923 173.923 175.061 -1.138 RESID 49 (S): CA 56.646 56.646 56.519 0.127 RESID 49 (S): CB 63.123 63.123 64.265 -1.142 RESID 49 (S): H 8.629 8.629 8.339 0.290 RESID 50 (H): HA 4.065 4.065 4.497 -0.432 RESID 50 (H): CA 58.070 58.070 58.322 -0.252 RESID 50 (H): CB 27.571 27.571 29.873 -2.302 RESID 51 (N): HA 4.731 4.731 4.662 0.069 RESID 51 (N): CA 53.837 53.837 53.614 0.223 RESID 51 (N): CB 39.159 39.159 40.010 -0.851 RESID 52 (D): N 119.232 119.232 117.115 2.117 RESID 52 (D): HA 4.982 4.982 4.594 0.388 RESID 52 (D): C 174.161 174.161 174.410 -0.249 RESID 52 (D): CA 53.613 53.613 53.447 0.166 RESID 52 (D): CB 43.595 43.595 43.394 0.201 RESID 52 (D): H 8.011 8.011 7.608 0.403 RESID 53 (F): N 118.122 118.122 118.933 -0.811 RESID 53 (F): HA 5.186 5.186 4.756 0.430 RESID 53 (F): C 175.296 175.296 175.859 -0.563 RESID 53 (F): CA 57.446 57.446 59.089 -1.643 RESID 53 (F): CB 41.963 41.963 40.204 1.759 RESID 53 (F): H 8.516 8.516 8.353 0.163 RESID 54 (V): N 118.602 118.602 115.125 3.477 RESID 54 (V): HA 5.337 5.337 5.374 -0.037 RESID 54 (V): CA 60.386 60.386 60.425 -0.039 RESID 54 (V): CB 36.684 36.684 36.243 0.441 RESID 54 (V): H 9.350 9.350 9.026 0.324 RESID 55 (A): HA 4.728 4.728 4.911 -0.183 RESID 55 (A): C 174.798 174.798 175.360 -0.562 RESID 55 (A): CA 50.792 50.792 51.064 -0.272 RESID 55 (A): CB 21.382 21.382 22.656 -1.274 RESID 56 (I): N 121.147 121.147 123.855 -2.708 RESID 56 (I): HA 4.543 4.543 4.638 -0.095 RESID 56 (I): C 175.528 175.528 175.736 -0.208 RESID 56 (I): CA 60.901 60.901 60.218 0.683 RESID 56 (I): CB 38.343 38.343 38.338 0.005 RESID 56 (I): H 8.218 8.218 8.492 -0.274 RESID 57 (L): N 127.262 127.262 128.841 -1.579 RESID 57 (L): HA 4.529 4.529 4.476 0.053 RESID 57 (L): C 175.136 175.136 176.063 -0.927 RESID 57 (L): CA 52.714 52.714 53.514 -0.800 RESID 57 (L): CB 45.291 45.291 43.730 1.561 RESID 57 (L): H 8.808 8.808 8.858 -0.050 RESID 58 (D): N 124.321 124.321 121.851 2.470 RESID 58 (D): HA 4.650 4.650 4.833 -0.183 RESID 58 (D): C 174.919 174.919 174.755 0.164 RESID 58 (D): CA 52.987 52.987 53.813 -0.826 RESID 58 (D): CB 39.673 39.673 40.953 -1.280 RESID 58 (D): H 8.593 8.593 8.389 0.204 RESID 59 (L): N 123.969 123.969 122.869 1.100 RESID 59 (L): HA 4.572 4.572 4.826 -0.254 RESID 59 (L): C 175.046 175.046 175.498 -0.452 RESID 59 (L): CA 50.964 50.964 50.808 0.156 RESID 59 (L): CB 42.953 42.953 43.043 -0.090 RESID 59 (L): H 7.685 7.685 7.730 -0.045 RESID 60 (P): HA 4.628 4.628 4.322 0.306 RESID 60 (P): C 175.565 175.565 176.562 -0.997 RESID 60 (P): CA 61.577 61.577 64.775 -3.198 RESID 60 (P): CB 32.705 32.705 32.401 0.304 RESID 61 (E): N 119.228 119.228 118.065 1.163 RESID 61 (E): HA 3.887 3.887 4.377 -0.490 RESID 61 (E): C 176.144 176.144 175.210 0.934 RESID 61 (E): CA 57.488 57.488 56.413 1.075 RESID 61 (E): CB 30.276 30.276 31.501 -1.225 RESID 61 (E): H 8.507 8.507 8.180 0.327 RESID 62 (G): N 111.560 111.560 114.409 -2.849 RESID 62 (G): C 171.300 171.300 172.183 -0.883 RESID 62 (G): CA 43.532 43.532 45.359 -1.827 RESID 62 (G): H 8.831 8.831 8.456 0.375 RESID 63 (E): N 119.060 119.060 123.733 -4.673 RESID 63 (E): HA 4.857 4.857 4.935 -0.078 RESID 63 (E): C 175.572 175.572 174.202 1.370 RESID 63 (E): CA 54.917 54.917 55.089 -0.172 RESID 63 (E): CB 31.372 31.372 32.425 -1.053 RESID 63 (E): H 8.015 8.015 8.233 -0.218 RESID 64 (H): N 121.537 121.537 121.389 0.148 RESID 64 (H): HA 4.852 4.852 4.989 -0.138 RESID 64 (H): C 174.629 174.629 174.111 0.518 RESID 64 (H): CA 55.046 55.046 54.867 0.179 RESID 64 (H): CB 34.139 34.139 33.158 0.981 RESID 64 (H): H 8.832 8.832 9.482 -0.650 RESID 65 (Q): N 121.618 121.618 119.658 1.960 RESID 65 (Q): HA 5.705 5.705 5.084 0.621 RESID 65 (Q): C 176.317 176.317 175.795 0.522 RESID 65 (Q): CA 53.957 53.957 55.275 -1.318 RESID 65 (Q): CB 32.362 32.362 31.687 0.675 RESID 65 (Q): H 8.684 8.684 8.921 -0.237 RESID 66 (Y): N 116.465 116.465 116.711 -0.246 RESID 66 (Y): HA 5.317 5.317 5.048 0.269 RESID 66 (Y): C 171.716 171.716 172.774 -1.058 RESID 66 (Y): CA 56.868 56.868 56.582 0.286 RESID 66 (Y): CB 41.007 41.007 41.213 -0.206 RESID 66 (Y): H 8.943 8.943 9.449 -0.506 RESID 67 (K): N 119.934 119.934 117.380 2.554 RESID 67 (K): HA 4.524 4.524 4.854 -0.330 RESID 67 (K): C 173.050 173.050 173.679 -0.629 RESID 67 (K): CA 57.695 57.695 54.162 3.533 RESID 67 (K): CB 36.637 36.637 36.427 0.210 RESID 67 (K): H 9.087 9.087 7.959 1.128 RESID 68 (F): N 120.459 120.459 117.133 3.326 RESID 68 (F): HA 5.512 5.512 4.804 0.708 RESID 68 (F): C 173.807 173.807 174.600 -0.793 RESID 68 (F): CA 57.137 57.137 56.323 0.814 RESID 68 (F): CB 40.781 40.781 41.776 -0.995 RESID 68 (F): H 7.962 7.962 8.025 -0.063 RESID 69 (F): N 125.179 125.179 124.065 1.114 RESID 69 (F): HA 4.716 4.716 5.123 -0.407 RESID 69 (F): C 174.473 174.473 173.642 0.831 RESID 69 (F): CA 56.297 56.297 55.913 0.384 RESID 69 (F): CB 40.746 40.746 41.619 -0.873 RESID 69 (F): H 8.836 8.836 8.367 0.469 RESID 70 (V): N 127.072 127.072 125.859 1.213 RESID 70 (V): HA 4.389 4.389 4.654 -0.265 RESID 70 (V): C 175.646 175.646 175.750 -0.104 RESID 70 (V): CA 60.703 60.703 60.592 0.111 RESID 70 (V): CB 33.685 33.685 34.475 -0.790 RESID 70 (V): H 8.750 8.750 8.594 0.156 RESID 71 (D): N 129.004 129.004 127.684 1.320 RESID 71 (D): HA 4.281 4.281 4.208 0.073 RESID 71 (D): C 176.141 176.141 176.274 -0.133 RESID 71 (D): CA 55.751 55.751 55.155 0.596 RESID 71 (D): CB 39.670 39.670 40.052 -0.382 RESID 71 (D): H 8.968 8.968 8.609 0.359 RESID 72 (G): N 100.892 100.892 103.277 -2.385 RESID 72 (G): C 173.156 173.156 173.223 -0.067 RESID 72 (G): CA 45.467 45.467 44.837 0.630 RESID 72 (G): H 7.532 7.532 8.195 -0.663 RESID 73 (Q): N 117.670 117.670 117.336 0.334 RESID 73 (Q): HA 4.521 4.521 4.433 0.088 RESID 73 (Q): C 174.015 174.015 174.184 -0.169 RESID 73 (Q): CA 53.315 53.315 53.825 -0.510 RESID 73 (Q): CB 31.897 31.897 32.822 -0.925 RESID 73 (Q): H 6.972 6.972 7.169 -0.197 RESID 74 (W): N 124.138 124.138 122.493 1.645 RESID 74 (W): HA 5.693 5.693 5.541 0.152 RESID 74 (W): C 177.147 177.147 177.257 -0.110 RESID 74 (W): CA 57.020 57.020 56.709 0.311 RESID 74 (W): CB 30.432 30.432 30.398 0.034 RESID 74 (W): H 8.989 8.989 8.632 0.357 RESID 75 (V): N 123.056 123.056 119.732 3.324 RESID 75 (V): HA 4.940 4.940 4.875 0.065 RESID 75 (V): C 172.513 172.513 173.945 -1.432 RESID 75 (V): CA 61.024 61.024 59.697 1.327 RESID 75 (V): CB 36.364 36.364 35.296 1.068 RESID 75 (V): H 9.824 9.824 8.574 1.250 RESID 76 (H): N 120.174 120.174 116.774 3.400 RESID 76 (H): HA 5.581 5.581 5.304 0.277 RESID 76 (H): C 173.141 173.141 173.841 -0.700 RESID 76 (H): CA 54.214 54.214 54.431 -0.217 RESID 76 (H): CB 32.942 32.942 32.789 0.153 RESID 76 (H): H 7.732 7.732 8.244 -0.512 RESID 77 (D): N 121.468 121.468 122.185 -0.717 RESID 77 (D): HA 5.148 5.148 5.083 0.065 RESID 77 (D): C 177.178 177.178 176.499 0.679 RESID 77 (D): CA 50.586 50.586 50.482 0.104 RESID 77 (D): CB 42.265 42.265 42.812 -0.547 RESID 77 (D): H 10.724 10.724 8.777 1.947 RESID 78 (P): HA 4.561 4.561 4.577 -0.016 RESID 78 (P): C 177.474 177.474 176.946 0.528 RESID 78 (P): CA 64.070 64.070 64.244 -0.174 RESID 78 (P): CB 32.341 32.341 32.632 -0.291 RESID 79 (S): N 116.156 116.156 112.849 3.307 RESID 79 (S): HA 4.516 4.516 4.485 0.031 RESID 79 (S): C 173.815 173.815 174.752 -0.937 RESID 79 (S): CA 59.325 59.325 58.950 0.374 RESID 79 (S): CB 63.859 63.859 63.455 0.404 RESID 79 (S): H 8.891 8.891 8.323 0.568 RESID 80 (E): N 122.460 122.460 120.411 2.049 RESID 80 (E): HA 5.007 5.007 4.767 0.240 RESID 80 (E): CA 53.408 53.408 53.593 -0.185 RESID 80 (E): CB 30.595 30.595 30.694 -0.099 RESID 80 (E): H 7.367 7.367 7.542 -0.175 RESID 81 (P): HA 4.481 4.481 4.563 -0.082 RESID 81 (P): C 177.067 177.067 175.977 1.090 RESID 81 (P): CA 63.751 63.751 63.010 0.741 RESID 81 (P): CB 32.526 32.526 32.419 0.107 RESID 82 (V): N 114.124 114.124 117.632 -3.508 RESID 82 (V): HA 5.595 5.595 5.115 0.480 RESID 82 (V): C 175.730 175.730 175.069 0.661 RESID 82 (V): CA 58.539 58.539 59.553 -1.014 RESID 82 (V): CB 36.666 36.666 34.908 1.758 RESID 82 (V): H 8.192 8.192 7.936 0.256 RESID 83 (V): N 117.870 117.870 120.353 -2.483 RESID 83 (V): HA 4.441 4.441 4.758 -0.317 RESID 83 (V): C 172.570 172.570 174.799 -2.229 RESID 83 (V): CA 59.813 59.813 59.617 0.196 RESID 83 (V): CB 35.576 35.576 35.495 0.081 RESID 83 (V): H 8.911 8.911 8.758 0.153 RESID 84 (T): N 120.137 120.137 115.688 4.449 RESID 84 (T): HA 4.783 4.783 4.914 -0.131 RESID 84 (T): C 175.257 175.257 174.397 0.860 RESID 84 (T): CA 61.934 61.934 61.376 0.558 RESID 84 (T): CB 68.748 68.748 69.467 -0.719 RESID 84 (T): H 8.228 8.228 8.061 0.167 RESID 85 (S): N 125.178 125.178 120.211 4.967 RESID 85 (S): HA 4.552 4.552 4.395 0.157 RESID 85 (S): C 176.875 176.875 175.795 1.080 RESID 85 (S): CA 57.286 57.286 57.636 -0.350 RESID 85 (S): CB 66.744 66.744 64.166 2.578 RESID 85 (S): H 9.641 9.641 8.357 1.284 RESID 86 (Q): N 121.080 121.080 120.619 0.461 RESID 86 (Q): HA 4.113 4.113 4.285 -0.172 RESID 86 (Q): C 176.393 176.393 175.515 0.878 RESID 86 (Q): CA 58.290 58.290 57.251 1.039 RESID 86 (Q): CB 28.443 28.443 28.059 0.384 RESID 86 (Q): H 9.379 9.379 8.689 0.690 RESID 87 (L): N 117.582 117.582 118.559 -0.977 RESID 87 (L): HA 4.290 4.290 4.592 -0.302 RESID 87 (L): C 175.023 175.023 176.953 -1.930 RESID 87 (L): CA 54.320 54.320 54.039 0.281 RESID 87 (L): CB 44.277 44.277 41.465 2.812 RESID 87 (L): H 7.352 7.352 7.497 -0.145 RESID 88 (G): N 106.852 106.852 107.953 -1.101 RESID 88 (G): C 174.437 174.437 174.290 0.147 RESID 88 (G): CA 44.892 44.892 45.820 -0.928 RESID 88 (G): H 7.942 7.942 7.906 0.036 RESID 89 (T): N 109.212 109.212 112.128 -2.916 RESID 89 (T): HA 4.520 4.520 4.316 0.204 RESID 89 (T): C 172.232 172.232 173.927 -1.695 RESID 89 (T): CA 58.639 58.639 60.488 -1.849 RESID 89 (T): CB 70.922 70.922 69.830 1.092 RESID 89 (T): H 7.086 7.086 7.495 -0.409 RESID 90 (I): N 121.192 121.192 125.495 -4.303 RESID 90 (I): HA 4.346 4.346 4.652 -0.306 RESID 90 (I): CA 60.578 60.578 60.186 0.392 RESID 90 (I): CB 38.022 38.022 37.254 0.768 RESID 90 (I): H 8.529 8.529 8.511 0.018 RESID 91 (N): N 123.832 123.832 124.006 -0.174 RESID 91 (N): HA 5.331 5.331 5.038 0.293 RESID 91 (N): C 175.606 175.606 173.587 2.019 RESID 91 (N): CA 50.679 50.679 51.610 -0.931 RESID 91 (N): CB 42.029 42.029 43.011 -0.982 RESID 91 (N): H 8.813 8.813 8.766 0.047 RESID 92 (N): N 114.977 114.977 117.078 -2.101 RESID 92 (N): HA 5.730 5.730 5.208 0.522 RESID 92 (N): C 173.714 173.714 173.156 0.558 RESID 92 (N): CA 54.557 54.557 52.714 1.843 RESID 92 (N): CB 42.275 42.275 41.228 1.047 RESID 92 (N): H 8.693 8.693 8.799 -0.106 RESID 93 (L): N 120.049 120.049 123.965 -3.916 RESID 93 (L): HA 5.339 5.339 5.145 0.194 RESID 93 (L): C 175.937 175.937 175.341 0.596 RESID 93 (L): CA 53.394 53.394 54.169 -0.775 RESID 93 (L): CB 47.237 47.237 44.868 2.369 RESID 93 (L): H 7.589 7.589 8.087 -0.498 RESID 94 (I): N 124.644 124.644 127.861 -3.217 RESID 94 (I): HA 4.893 4.893 4.622 0.271 RESID 94 (I): C 172.070 172.070 173.987 -1.917 RESID 94 (I): CA 59.250 59.250 59.426 -0.176 RESID 94 (I): CB 42.095 42.095 41.863 0.232 RESID 94 (I): H 9.266 9.266 9.356 -0.090 RESID 95 (H): N 126.857 126.857 126.409 0.448 RESID 95 (H): HA 5.137 5.137 5.175 -0.038 RESID 95 (H): C 174.569 174.569 174.503 0.066 RESID 95 (H): CA 54.357 54.357 54.038 0.319 RESID 95 (H): CB 31.183 31.183 32.535 -1.351 RESID 95 (H): H 8.704 8.704 8.527 0.177 RESID 96 (V): N 128.553 128.553 122.625 5.928 RESID 96 (V): HA 4.149 4.149 4.348 -0.199 RESID 96 (V): C 175.533 175.533 175.110 0.423 RESID 96 (V): CA 62.493 62.493 61.401 1.092 RESID 96 (V): CB 32.371 32.371 34.085 -1.714 RESID 96 (V): H 9.101 9.101 9.123 -0.022 RESID 97 (K): N 128.639 128.639 124.690 3.949 RESID 97 (K): HA 4.581 4.581 4.947 -0.366 RESID 97 (K): C 176.045 176.045 175.689 0.356 RESID 97 (K): CA 55.149 55.149 53.098 2.051 RESID 97 (K): CB 34.664 34.664 34.870 -0.206 RESID 97 (K): H 8.715 8.715 8.420 0.295 RESID 98 (K): N 122.779 122.779 124.722 -1.943 RESID 98 (K): HA 4.150 4.150 4.177 -0.027 RESID 98 (K): C 176.953 176.953 177.152 -0.199 RESID 98 (K): CA 57.297 57.297 57.251 0.046 RESID 98 (K): CB 32.857 32.857 32.442 0.415 RESID 98 (K): H 8.736 8.736 8.612 0.124 RESID 99 (S): N 116.779 116.779 121.942 -5.163 RESID 99 (S): HA 4.378 4.378 4.242 0.136 RESID 99 (S): C 174.365 174.365 175.332 -0.967 RESID 99 (S): CA 58.599 58.599 61.094 -2.495 RESID 99 (S): CB 63.763 63.763 62.980 0.783 RESID 99 (S): H 8.394 8.394 8.814 -0.420 RESID 100 (D): N 122.456 122.456 121.784 0.672 RESID 100 (D): HA 4.542 4.542 4.543 -0.001 RESID 100 (D): C 175.829 175.829 177.497 -1.668 RESID 100 (D): CA 54.888 54.888 57.319 -2.431 RESID 100 (D): CB 40.971 40.971 40.850 0.121 RESID 100 (D): H 8.289 8.289 8.605 -0.316 RESID 101 (F): N 118.610 118.610 119.490 -0.880 RESID 101 (F): HA 4.605 4.605 4.388 0.217 RESID 101 (F): C 175.336 175.336 176.995 -1.659 RESID 101 (F): CA 57.475 57.475 60.074 -2.599 RESID 101 (F): CB 39.632 39.632 39.652 -0.020 RESID 101 (F): H 7.920 7.920 7.993 -0.073 RESID 102 (E): N 122.036 122.036 118.420 3.616 RESID 102 (E): HA 4.210 4.210 4.249 -0.039 RESID 102 (E): CA 56.356 56.356 58.259 -1.903 RESID 102 (E): CB 30.629 30.629 30.384 0.245 RESID 102 (E): H 8.133 8.133 8.056 0.077 RESID 103 (V): N 120.634 120.634 121.108 -0.474 RESID 103 (V): HA 4.050 4.050 4.076 -0.026 RESID 103 (V): CA 61.837 61.837 60.908 0.929 RESID 103 (V): CB 33.191 33.191 33.039 0.152 RESID 103 (V): H 7.929 7.929 7.595 0.334 RESID 104 (F): N 124.373 124.373 123.797 0.576 RESID 104 (F): HA 4.727 4.727 4.746 -0.019 RESID 104 (F): C 174.547 174.547 175.612 -1.065 RESID 104 (F): CA 57.194 57.194 58.395 -1.202 RESID 104 (F): CB 39.987 39.987 39.144 0.843 RESID 104 (F): H 8.343 8.343 8.434 -0.091 N HA C CA CB H RESID 3 (M): -0.869 -0.950 0.663 0.795 -2.520 -1.184 RESID 4 (G): 0.195 ----- 0.719 0.463 ----- 0.051 RESID 5 (I): -0.103 -0.119 -0.269 0.413 0.644 0.003 RESID 6 (R): 3.848 0.111 0.290 -0.908 0.389 0.393 RESID 7 (N): 0.834 -0.084 ----- 1.026 -0.908 0.026 RESID 8 (S): 0.573 -0.349 1.368 1.170 -1.062 -0.339 RESID 9 (D): 1.487 -0.235 1.614 1.373 -1.442 -0.062 RESID 10 (S): 1.137 -0.184 1.029 0.813 -1.415 -0.150 RESID 11 (V): -1.504 0.041 -0.207 0.169 0.471 -0.322 RESID 12 (K): -1.718 ----- ----- -0.921 0.955 -0.101 RESID 13 (P): ----- -0.034 0.429 0.566 0.163 ----- RESID 14 (T): 1.331 0.118 0.555 -1.032 0.803 0.162 RESID 15 (Q): 2.748 -0.070 0.556 0.702 -2.193 -0.255 RESID 16 (Q): 2.938 -0.219 -0.837 0.048 0.743 -0.275 RESID 17 (A): 1.948 0.135 -0.513 -0.112 0.262 0.614 RESID 18 (R): 1.528 -0.163 -0.156 0.635 0.085 0.346 RESID 19 (P): ----- -0.021 0.075 0.630 -0.144 ----- RESID 20 (T): 3.971 -0.282 -0.592 1.805 -0.458 0.808 RESID 21 (V): 0.484 -0.093 0.871 1.038 -0.619 0.084 RESID 22 (I): 1.714 -0.159 -0.440 -0.652 -0.580 -0.278 RESID 23 (R): -0.881 0.465 -0.495 -0.606 1.026 0.025 RESID 24 (W): -3.451 0.142 3.797 -0.089 0.168 -0.071 RESID 25 (S): 2.296 0.422 ----- 1.147 0.380 0.726 RESID 26 (E): ----- -0.015 -0.234 -1.206 -1.468 ----- RESID 27 (G): 1.810 ----- -1.255 -0.500 ----- -0.140 RESID 28 (G): -1.288 ----- -1.572 -0.423 ----- -0.064 RESID 29 (K): 2.253 0.175 0.786 0.872 0.569 1.739 RESID 30 (E): 1.671 -0.085 -0.649 0.910 1.837 0.958 RESID 31 (V): 2.668 -0.337 -0.931 1.617 1.306 -0.392 RESID 32 (F): 1.518 0.121 0.618 -1.278 0.687 0.488 RESID 33 (I): -2.464 0.493 0.045 -0.752 1.478 0.371 RESID 34 (S): -4.309 -0.256 -1.269 0.178 1.069 0.367 RESID 35 (G): -1.325 ----- 0.116 1.932 ----- -1.006 RESID 36 (S): -2.217 -0.808 0.642 0.497 -0.861 0.923 RESID 37 (F): 0.921 0.051 -0.482 -1.384 -0.187 -0.897 RESID 38 (N): 3.135 0.362 1.183 -0.674 -2.616 -0.614 RESID 39 (N): -1.419 -0.122 -1.847 -0.004 -0.291 0.369 RESID 40 (W): -0.432 -0.075 1.597 -0.710 -1.041 0.349 RESID 41 (S): 0.918 -0.324 -0.106 0.758 0.011 -0.244 RESID 42 (T): -5.877 0.207 0.546 -0.701 1.391 -1.086 RESID 43 (K): ----- 0.429 ----- -1.154 1.075 ----- RESID 44 (I): 1.694 0.313 ----- -0.809 1.875 1.395 RESID 45 (P): ----- -0.356 -0.197 0.802 -0.275 ----- RESID 46 (L): -2.120 0.126 ----- 1.577 0.222 0.162 RESID 47 (I): -6.739 0.368 -0.447 -1.870 2.172 0.645 RESID 48 (K): -1.675 -0.138 0.461 0.274 0.085 0.123 RESID 49 (S): 2.312 -0.310 -1.138 0.127 -1.142 0.290 RESID 50 (H): ----- -0.432 ----- -0.252 -2.302 ----- RESID 51 (N): ----- 0.069 ----- 0.223 -0.851 ----- RESID 52 (D): 2.117 0.388 -0.249 0.166 0.201 0.403 RESID 53 (F): -0.811 0.430 -0.563 -1.643 1.759 0.163 RESID 54 (V): 3.477 -0.037 ----- -0.039 0.441 0.324 RESID 55 (A): ----- -0.183 -0.562 -0.272 -1.274 ----- RESID 56 (I): -2.708 -0.095 -0.208 0.683 0.005 -0.274 RESID 57 (L): -1.579 0.053 -0.927 -0.800 1.561 -0.050 RESID 58 (D): 2.470 -0.183 0.164 -0.826 -1.280 0.204 RESID 59 (L): 1.100 -0.254 -0.452 0.156 -0.090 -0.045 RESID 60 (P): ----- 0.306 -0.997 -3.198 0.304 ----- RESID 61 (E): 1.163 -0.490 0.934 1.075 -1.225 0.327 RESID 62 (G): -2.849 ----- -0.883 -1.827 ----- 0.375 RESID 63 (E): -4.673 -0.078 1.370 -0.172 -1.053 -0.218 RESID 64 (H): 0.148 -0.138 0.518 0.179 0.981 -0.650 RESID 65 (Q): 1.960 0.621 0.522 -1.318 0.675 -0.237 RESID 66 (Y): -0.246 0.269 -1.058 0.286 -0.206 -0.506 RESID 67 (K): 2.554 -0.330 -0.629 3.533 0.210 1.128 RESID 68 (F): 3.326 0.708 -0.793 0.814 -0.995 -0.063 RESID 69 (F): 1.114 -0.407 0.831 0.384 -0.873 0.469 RESID 70 (V): 1.213 -0.265 -0.104 0.111 -0.790 0.156 RESID 71 (D): 1.320 0.073 -0.133 0.596 -0.382 0.359 RESID 72 (G): -2.385 ----- -0.067 0.630 ----- -0.663 RESID 73 (Q): 0.334 0.088 -0.169 -0.510 -0.925 -0.197 RESID 74 (W): 1.645 0.152 -0.110 0.311 0.034 0.357 RESID 75 (V): 3.324 0.065 -1.432 1.327 1.068 1.250 RESID 76 (H): 3.400 0.277 -0.700 -0.217 0.153 -0.512 RESID 77 (D): -0.717 0.065 0.679 0.104 -0.547 1.947 RESID 78 (P): ----- -0.016 0.528 -0.174 -0.291 ----- RESID 79 (S): 3.307 0.031 -0.937 0.374 0.404 0.568 RESID 80 (E): 2.049 0.240 ----- -0.185 -0.099 -0.175 RESID 81 (P): ----- -0.082 1.090 0.741 0.107 ----- RESID 82 (V): -3.508 0.480 0.661 -1.014 1.758 0.256 RESID 83 (V): -2.483 -0.317 -2.229 0.196 0.081 0.153 RESID 84 (T): 4.449 -0.131 0.860 0.558 -0.719 0.167 RESID 85 (S): 4.967 0.157 1.080 -0.350 2.578 1.284 RESID 86 (Q): 0.461 -0.172 0.878 1.039 0.384 0.690 RESID 87 (L): -0.977 -0.302 -1.930 0.281 2.812 -0.145 RESID 88 (G): -1.101 ----- 0.147 -0.928 ----- 0.036 RESID 89 (T): -2.916 0.204 -1.695 -1.849 1.092 -0.409 RESID 90 (I): -4.303 -0.306 ----- 0.392 0.768 0.018 RESID 91 (N): -0.174 0.293 2.019 -0.931 -0.982 0.047 RESID 92 (N): -2.101 0.522 0.558 1.843 1.047 -0.106 RESID 93 (L): -3.916 0.194 0.596 -0.775 2.369 -0.498 RESID 94 (I): -3.217 0.271 -1.917 -0.176 0.232 -0.090 RESID 95 (H): 0.448 -0.038 0.066 0.319 -1.351 0.177 RESID 96 (V): 5.928 -0.199 0.423 1.092 -1.714 -0.022 RESID 97 (K): 3.949 -0.366 0.356 2.051 -0.206 0.295 RESID 98 (K): -1.943 -0.027 -0.199 0.046 0.415 0.124 RESID 99 (S): -5.163 0.136 -0.967 -2.495 0.783 -0.420 RESID 100 (D): 0.672 -0.001 -1.668 -2.431 0.121 -0.316 RESID 101 (F): -0.880 0.217 -1.659 -2.599 -0.020 -0.073 RESID 102 (E): 3.616 -0.039 ----- -1.903 0.245 0.077 RESID 103 (V): -0.474 -0.026 ----- 0.929 0.152 0.334 RESID 104 (F): 0.576 -0.019 -1.065 -1.202 0.843 -0.091 DATA CS_STAT_INFO N RMS: 2.661 ppm Count: 92 Average Difference: -0.139 +/- 2.672 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 108 Average Difference: 0.023 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 0.996 ppm Count: 90 Average Difference: 0.055 +/- 1.000 ppm DATA CS_STAT_INFO CA RMS: 1.092 ppm Count: 103 Average Difference: 0.004 +/- 1.097 ppm DATA CS_STAT_INFO CB RMS: 1.092 ppm Count: 96 Average Difference: -0.055 +/- 1.096 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 92 Average Difference: -0.077 +/- 0.623 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): N 116.886 116.886 121.222 -4.336 RESID 2 (A): HA 4.355 4.355 5.072 -0.717 RESID 2 (A): C 177.706 177.706 177.131 0.575 RESID 2 (A): CA 52.606 52.606 51.863 0.743 RESID 2 (A): CB 19.392 19.392 20.704 -1.312 RESID 2 (A): H 7.160 7.160 8.604 -1.444 RESID 3 (M): N 119.671 119.671 119.462 0.209 RESID 3 (M): HA 4.477 4.477 4.812 -0.335 RESID 3 (M): C 176.670 176.670 177.077 -0.407 RESID 3 (M): CA 55.587 55.587 57.385 -1.798 RESID 3 (M): CB 32.898 32.898 32.980 -0.082 RESID 3 (M): H 8.525 8.525 9.948 -1.423 RESID 4 (G): N 110.196 110.196 111.425 -1.229 RESID 4 (G): C 173.834 173.834 173.958 -0.124 RESID 4 (G): CA 45.322 45.322 45.459 -0.137 RESID 4 (G): H 8.395 8.395 8.662 -0.267 RESID 5 (I): N 120.204 120.204 117.873 2.331 RESID 5 (I): HA 4.185 4.185 5.202 -1.017 RESID 5 (I): C 176.241 176.241 175.310 0.931 RESID 5 (I): CA 61.105 61.105 59.050 2.055 RESID 5 (I): CB 38.877 38.877 40.960 -2.083 RESID 5 (I): H 7.986 7.986 8.394 -0.408 RESID 6 (R): N 125.289 125.289 122.313 2.976 RESID 6 (R): HA 4.371 4.371 4.765 -0.394 RESID 6 (R): C 175.963 175.963 174.185 1.778 RESID 6 (R): CA 55.901 55.901 55.854 0.047 RESID 6 (R): CB 30.913 30.913 32.051 -1.138 RESID 6 (R): H 8.464 8.464 9.025 -0.561 RESID 7 (N): N 120.955 120.955 121.227 -0.272 RESID 7 (N): HA 4.702 4.702 4.977 -0.275 RESID 7 (N): CA 53.489 53.489 52.728 0.761 RESID 7 (N): CB 38.921 38.921 39.697 -0.776 RESID 7 (N): H 8.552 8.552 8.762 -0.210 RESID 8 (S): N 116.049 116.049 115.944 0.105 RESID 8 (S): HA 4.418 4.418 4.749 -0.331 RESID 8 (S): C 174.411 174.411 173.278 1.133 RESID 8 (S): CA 58.729 58.729 58.059 0.670 RESID 8 (S): CB 63.748 63.748 64.320 -0.572 RESID 8 (S): H 8.369 8.369 8.298 0.071 RESID 9 (D): N 122.115 122.115 121.240 0.875 RESID 9 (D): HA 4.631 4.631 4.923 -0.292 RESID 9 (D): C 176.309 176.309 175.040 1.269 RESID 9 (D): CA 54.633 54.633 53.836 0.797 RESID 9 (D): CB 41.099 41.099 41.828 -0.729 RESID 9 (D): H 8.336 8.336 8.243 0.093 RESID 10 (S): N 115.473 115.473 116.852 -1.379 RESID 10 (S): HA 4.427 4.427 4.841 -0.414 RESID 10 (S): C 174.344 174.344 173.805 0.539 RESID 10 (S): CA 58.568 58.568 57.904 0.664 RESID 10 (S): CB 63.894 63.894 65.231 -1.337 RESID 10 (S): H 8.140 8.140 8.356 -0.216 RESID 11 (V): N 121.765 121.765 119.807 1.958 RESID 11 (V): HA 4.111 4.111 4.276 -0.165 RESID 11 (V): C 175.840 175.840 175.086 0.754 RESID 11 (V): CA 62.225 62.225 61.842 0.383 RESID 11 (V): CB 32.578 32.578 32.530 0.048 RESID 11 (V): H 8.044 8.044 8.237 -0.193 RESID 12 (K): N 126.665 126.665 121.027 5.638 RESID 12 (K): CA 54.152 54.152 54.877 -0.725 RESID 12 (K): CB 32.576 32.576 32.218 0.358 RESID 12 (K): H 8.357 8.357 8.285 0.072 RESID 13 (P): HA 4.487 4.487 4.543 -0.056 RESID 13 (P): C 177.048 177.048 176.348 0.700 RESID 13 (P): CA 63.143 63.143 62.997 0.146 RESID 13 (P): CB 32.185 32.185 32.023 0.162 RESID 14 (T): N 114.592 114.592 112.228 2.364 RESID 14 (T): HA 4.280 4.280 4.522 -0.242 RESID 14 (T): C 174.490 174.490 173.845 0.645 RESID 14 (T): CA 62.033 62.033 61.682 0.351 RESID 14 (T): CB 69.818 69.818 69.790 0.028 RESID 14 (T): H 8.235 8.235 8.082 0.153 RESID 15 (Q): N 122.606 122.606 120.438 2.168 RESID 15 (Q): HA 4.370 4.370 4.634 -0.264 RESID 15 (Q): C 175.455 175.455 174.751 0.704 RESID 15 (Q): CA 55.624 55.624 54.970 0.654 RESID 15 (Q): CB 29.713 29.713 29.813 -0.100 RESID 15 (Q): H 8.382 8.382 8.169 0.213 RESID 16 (Q): N 122.140 122.140 117.466 4.674 RESID 16 (Q): HA 4.287 4.287 4.420 -0.133 RESID 16 (Q): C 175.106 175.106 175.888 -0.782 RESID 16 (Q): CA 55.628 55.628 55.517 0.111 RESID 16 (Q): CB 29.783 29.783 29.391 0.392 RESID 16 (Q): H 8.454 8.454 8.551 -0.097 RESID 17 (A): N 125.456 125.456 124.396 1.060 RESID 17 (A): HA 4.323 4.323 4.157 0.166 RESID 17 (A): C 176.727 176.727 177.441 -0.714 RESID 17 (A): CA 51.835 51.835 52.327 -0.492 RESID 17 (A): CB 19.883 19.883 18.652 1.231 RESID 17 (A): H 8.330 8.330 7.866 0.464 RESID 18 (R): N 122.051 122.051 125.956 -3.905 RESID 18 (R): HA 4.648 4.648 4.275 0.373 RESID 18 (R): C 174.137 174.137 174.871 -0.734 RESID 18 (R): CA 53.331 53.331 54.524 -1.193 RESID 18 (R): CB 30.829 30.829 29.917 0.912 RESID 18 (R): H 8.547 8.547 8.389 0.158 RESID 19 (P): HA 4.612 4.612 4.540 0.072 RESID 19 (P): C 176.168 176.168 176.320 -0.152 RESID 19 (P): CA 63.182 63.182 62.708 0.474 RESID 19 (P): CB 32.172 32.172 32.434 -0.262 RESID 20 (T): N 121.618 121.618 119.446 2.172 RESID 20 (T): HA 4.236 4.236 4.450 -0.214 RESID 20 (T): C 172.353 172.353 173.058 -0.705 RESID 20 (T): CA 63.190 63.190 61.619 1.571 RESID 20 (T): CB 71.081 71.081 70.508 0.573 RESID 20 (T): H 9.060 9.060 8.017 1.043 RESID 21 (V): N 127.181 127.181 127.832 -0.651 RESID 21 (V): HA 4.594 4.594 4.907 -0.313 RESID 21 (V): C 175.430 175.430 174.808 0.622 RESID 21 (V): CA 61.641 61.641 59.764 1.877 RESID 21 (V): CB 32.330 32.330 33.203 -0.873 RESID 21 (V): H 8.549 8.549 8.571 -0.022 RESID 22 (I): N 130.361 130.361 128.556 1.805 RESID 22 (I): HA 4.301 4.301 4.470 -0.169 RESID 22 (I): C 173.845 173.845 174.320 -0.475 RESID 22 (I): CA 59.654 59.654 60.165 -0.511 RESID 22 (I): CB 39.797 39.797 40.629 -0.832 RESID 22 (I): H 8.901 8.901 9.036 -0.135 RESID 23 (R): N 125.867 125.867 126.991 -1.124 RESID 23 (R): HA 5.490 5.490 4.982 0.508 RESID 23 (R): C 174.214 174.214 174.995 -0.781 RESID 23 (R): CA 54.176 54.176 55.099 -0.923 RESID 23 (R): CB 34.569 34.569 33.291 1.278 RESID 23 (R): H 8.679 8.679 8.649 0.030 RESID 24 (W): N 123.202 123.202 127.152 -3.950 RESID 24 (W): HA 4.817 4.817 4.696 0.121 RESID 24 (W): C 177.268 177.268 173.389 3.879 RESID 24 (W): CA 55.975 55.975 56.178 -0.203 RESID 24 (W): CB 32.275 32.275 32.763 -0.488 RESID 24 (W): H 9.130 9.130 9.104 0.026 RESID 25 (S): N 123.632 123.632 121.079 2.553 RESID 25 (S): HA 4.844 4.844 4.486 0.358 RESID 25 (S): CA 58.551 58.551 56.687 1.864 RESID 25 (S): CB 64.237 64.237 63.721 0.516 RESID 25 (S): H 8.828 8.828 8.036 0.792 RESID 26 (E): HA 4.157 4.157 4.151 0.006 RESID 26 (E): C 175.937 175.937 175.661 0.276 RESID 26 (E): CA 55.392 55.392 56.978 -1.586 RESID 26 (E): CB 29.303 29.303 31.343 -2.040 RESID 27 (G): N 109.252 109.252 108.964 0.288 RESID 27 (G): C 173.366 173.366 174.451 -1.085 RESID 27 (G): CA 44.659 44.659 45.410 -0.751 RESID 27 (G): H 8.425 8.425 8.627 -0.202 RESID 28 (G): N 106.555 106.555 107.828 -1.273 RESID 28 (G): C 172.508 172.508 174.181 -1.673 RESID 28 (G): CA 43.733 43.733 44.128 -0.395 RESID 28 (G): H 7.939 7.939 8.016 -0.077 RESID 29 (K): N 120.690 120.690 117.950 2.740 RESID 29 (K): HA 4.640 4.640 4.565 0.075 RESID 29 (K): C 177.163 177.163 177.698 -0.535 RESID 29 (K): CA 58.066 58.066 57.217 0.849 RESID 29 (K): CB 33.892 33.892 33.549 0.343 RESID 29 (K): H 10.041 10.041 8.290 1.751 RESID 30 (E): N 121.716 121.716 120.755 0.961 RESID 30 (E): HA 4.217 4.217 4.472 -0.255 RESID 30 (E): C 173.549 173.549 173.777 -0.228 RESID 30 (E): CA 56.010 56.010 55.545 0.465 RESID 30 (E): CB 32.345 32.345 32.665 -0.320 RESID 30 (E): H 8.921 8.921 7.793 1.128 RESID 31 (V): N 124.290 124.290 122.301 1.989 RESID 31 (V): HA 4.465 4.465 4.874 -0.409 RESID 31 (V): C 173.517 173.517 174.496 -0.979 RESID 31 (V): CA 61.509 61.509 59.940 1.569 RESID 31 (V): CB 35.184 35.184 33.450 1.734 RESID 31 (V): H 7.643 7.643 8.044 -0.401 RESID 32 (F): N 124.288 124.288 123.429 0.859 RESID 32 (F): HA 5.579 5.579 5.484 0.095 RESID 32 (F): C 174.810 174.810 174.477 0.333 RESID 32 (F): CA 55.239 55.239 56.320 -1.081 RESID 32 (F): CB 44.416 44.416 43.937 0.479 RESID 32 (F): H 8.907 8.907 8.756 0.151 RESID 33 (I): N 116.983 116.983 119.807 -2.824 RESID 33 (I): HA 5.442 5.442 5.162 0.280 RESID 33 (I): C 173.651 173.651 173.773 -0.122 RESID 33 (I): CA 59.494 59.494 59.812 -0.318 RESID 33 (I): CB 43.358 43.358 41.867 1.491 RESID 33 (I): H 9.335 9.335 8.564 0.771 RESID 34 (S): N 117.312 117.312 121.170 -3.858 RESID 34 (S): HA 4.461 4.461 4.553 -0.092 RESID 34 (S): C 170.874 170.874 172.069 -1.195 RESID 34 (S): CA 57.403 57.403 57.227 0.176 RESID 34 (S): CB 66.630 66.630 65.531 1.099 RESID 34 (S): H 8.524 8.524 8.145 0.379 RESID 35 (G): N 107.585 107.585 108.019 -0.434 RESID 35 (G): C 171.975 171.975 172.253 -0.278 RESID 35 (G): CA 45.359 45.359 43.477 1.882 RESID 35 (G): H 7.079 7.079 7.255 -0.176 RESID 36 (S): N 114.672 114.672 117.621 -2.949 RESID 36 (S): HA 3.499 3.499 4.417 -0.918 RESID 36 (S): C 177.350 177.350 177.055 0.295 RESID 36 (S): CA 60.910 60.910 60.992 -0.082 RESID 36 (S): CB 62.439 62.439 63.642 -1.204 RESID 36 (S): H 8.875 8.875 7.929 0.946 RESID 37 (F): N 118.700 118.700 117.474 1.226 RESID 37 (F): HA 4.476 4.476 4.432 0.044 RESID 37 (F): C 175.122 175.122 175.482 -0.360 RESID 37 (F): CA 56.991 56.991 58.374 -1.383 RESID 37 (F): CB 38.121 38.121 38.224 -0.103 RESID 37 (F): H 6.555 6.555 7.364 -0.809 RESID 38 (N): N 120.200 120.200 117.292 2.908 RESID 38 (N): HA 4.989 4.989 4.792 0.197 RESID 38 (N): C 176.279 176.279 174.253 2.026 RESID 38 (N): CA 51.275 51.275 51.986 -0.711 RESID 38 (N): CB 37.258 37.258 39.623 -2.365 RESID 38 (N): H 6.515 6.515 6.868 -0.353 RESID 39 (N): N 117.638 117.638 118.084 -0.446 RESID 39 (N): HA 4.354 4.354 4.450 -0.096 RESID 39 (N): C 173.003 173.003 175.054 -2.051 RESID 39 (N): CA 54.843 54.843 54.731 0.112 RESID 39 (N): CB 37.196 37.196 37.481 -0.285 RESID 39 (N): H 7.890 7.890 7.499 0.391 RESID 40 (W): N 114.019 114.019 113.875 0.144 RESID 40 (W): HA 4.188 4.188 4.131 0.057 RESID 40 (W): C 177.846 177.846 176.281 1.565 RESID 40 (W): CA 57.367 57.367 58.308 -0.941 RESID 40 (W): CB 24.803 24.803 26.811 -2.008 RESID 40 (W): H 8.359 8.359 8.137 0.222 RESID 41 (S): N 114.771 114.771 115.150 -0.379 RESID 41 (S): HA 4.101 4.101 4.447 -0.346 RESID 41 (S): C 174.912 174.912 174.852 0.060 RESID 41 (S): CA 61.121 61.121 60.364 0.757 RESID 41 (S): CB 64.278 64.278 64.274 0.004 RESID 41 (S): H 7.723 7.723 7.859 -0.136 RESID 42 (T): N 110.598 110.598 115.224 -4.626 RESID 42 (T): HA 4.619 4.619 4.421 0.198 RESID 42 (T): C 173.710 173.710 173.536 0.174 RESID 42 (T): CA 59.875 59.875 60.593 -0.718 RESID 42 (T): CB 71.080 71.080 70.347 0.733 RESID 42 (T): H 7.033 7.033 7.769 -0.736 RESID 43 (K): HA 4.798 4.798 4.524 0.274 RESID 43 (K): CA 55.182 55.182 55.398 -0.215 RESID 43 (K): CB 33.180 33.180 32.984 0.196 RESID 44 (I): N 128.159 128.159 126.743 1.416 RESID 44 (I): HA 4.665 4.665 4.335 0.330 RESID 44 (I): CA 58.649 58.649 59.136 -0.488 RESID 44 (I): CB 40.546 40.546 38.009 2.537 RESID 44 (I): H 9.723 9.723 8.654 1.069 RESID 45 (P): HA 4.326 4.326 4.541 -0.215 RESID 45 (P): C 176.008 176.008 176.176 -0.168 RESID 45 (P): CA 63.150 63.150 62.452 0.698 RESID 45 (P): CB 32.071 32.071 32.191 -0.121 RESID 46 (L): N 122.618 122.618 126.204 -3.586 RESID 46 (L): HA 4.524 4.524 4.326 0.198 RESID 46 (L): CA 55.779 55.779 54.563 1.216 RESID 46 (L): CB 42.887 42.887 42.333 0.554 RESID 46 (L): H 8.210 8.210 7.938 0.272 RESID 47 (I): N 119.997 119.997 126.566 -6.569 RESID 47 (I): HA 4.386 4.386 4.023 0.363 RESID 47 (I): C 175.817 175.817 176.237 -0.420 RESID 47 (I): CA 59.462 59.462 60.989 -1.527 RESID 47 (I): CB 39.566 39.566 37.423 2.143 RESID 47 (I): H 8.719 8.719 8.087 0.632 RESID 48 (K): N 127.735 127.735 129.017 -1.282 RESID 48 (K): HA 3.938 3.938 3.842 0.096 RESID 48 (K): C 176.291 176.291 175.741 0.550 RESID 48 (K): CA 56.688 56.688 56.421 0.267 RESID 48 (K): CB 32.749 32.749 32.306 0.443 RESID 48 (K): H 8.656 8.656 8.487 0.169 RESID 49 (S): N 122.161 122.161 119.370 2.791 RESID 49 (S): HA 4.395 4.395 4.445 -0.050 RESID 49 (S): C 173.923 173.923 175.155 -1.232 RESID 49 (S): CA 56.646 56.646 56.559 0.087 RESID 49 (S): CB 63.123 63.123 64.142 -1.019 RESID 49 (S): H 8.629 8.629 8.448 0.181 RESID 50 (H): HA 4.065 4.065 4.475 -0.410 RESID 50 (H): CA 58.070 58.070 58.276 -0.206 RESID 50 (H): CB 27.571 27.571 29.993 -2.422 RESID 51 (N): HA 4.731 4.731 4.776 -0.045 RESID 51 (N): CA 53.837 53.837 53.929 -0.092 RESID 51 (N): CB 39.159 39.159 40.065 -0.906 RESID 52 (D): N 119.232 119.232 117.116 2.116 RESID 52 (D): HA 4.982 4.982 4.666 0.316 RESID 52 (D): C 174.161 174.161 174.612 -0.451 RESID 52 (D): CA 53.613 53.613 53.397 0.216 RESID 52 (D): CB 43.595 43.595 43.494 0.101 RESID 52 (D): H 8.011 8.011 7.653 0.358 RESID 53 (F): N 118.122 118.122 119.124 -1.002 RESID 53 (F): HA 5.186 5.186 4.752 0.434 RESID 53 (F): C 175.296 175.296 175.838 -0.542 RESID 53 (F): CA 57.446 57.446 59.088 -1.642 RESID 53 (F): CB 41.963 41.963 40.140 1.823 RESID 53 (F): H 8.516 8.516 8.264 0.252 RESID 54 (V): N 118.602 118.602 115.179 3.423 RESID 54 (V): HA 5.337 5.337 5.416 -0.079 RESID 54 (V): CA 60.386 60.386 59.448 0.938 RESID 54 (V): CB 36.684 36.684 36.014 0.670 RESID 54 (V): H 9.350 9.350 8.871 0.479 RESID 55 (A): HA 4.728 4.728 4.858 -0.130 RESID 55 (A): C 174.798 174.798 175.280 -0.482 RESID 55 (A): CA 50.792 50.792 51.440 -0.648 RESID 55 (A): CB 21.382 21.382 22.565 -1.183 RESID 56 (I): N 121.147 121.147 123.942 -2.795 RESID 56 (I): HA 4.543 4.543 4.337 0.206 RESID 56 (I): C 175.528 175.528 175.680 -0.152 RESID 56 (I): CA 60.901 60.901 60.527 0.374 RESID 56 (I): CB 38.343 38.343 37.736 0.607 RESID 56 (I): H 8.218 8.218 8.508 -0.290 RESID 57 (L): N 127.262 127.262 127.695 -0.433 RESID 57 (L): HA 4.529 4.529 4.406 0.123 RESID 57 (L): C 175.136 175.136 175.627 -0.491 RESID 57 (L): CA 52.714 52.714 53.690 -0.976 RESID 57 (L): CB 45.291 45.291 43.144 2.147 RESID 57 (L): H 8.808 8.808 8.509 0.299 RESID 58 (D): N 124.321 124.321 120.405 3.916 RESID 58 (D): HA 4.650 4.650 4.787 -0.137 RESID 58 (D): C 174.919 174.919 174.695 0.224 RESID 58 (D): CA 52.987 52.987 53.688 -0.701 RESID 58 (D): CB 39.673 39.673 40.694 -1.020 RESID 58 (D): H 8.593 8.593 8.252 0.341 RESID 59 (L): N 123.969 123.969 123.719 0.250 RESID 59 (L): HA 4.572 4.572 4.741 -0.169 RESID 59 (L): C 175.046 175.046 175.048 -0.002 RESID 59 (L): CA 50.964 50.964 50.612 0.352 RESID 59 (L): CB 42.953 42.953 42.344 0.609 RESID 59 (L): H 7.685 7.685 7.473 0.212 RESID 60 (P): HA 4.628 4.628 4.307 0.321 RESID 60 (P): C 175.565 175.565 176.190 -0.625 RESID 60 (P): CA 61.577 61.577 64.336 -2.759 RESID 60 (P): CB 32.705 32.705 32.679 0.026 RESID 61 (E): N 119.228 119.228 117.839 1.389 RESID 61 (E): HA 3.887 3.887 4.362 -0.475 RESID 61 (E): C 176.144 176.144 175.255 0.889 RESID 61 (E): CA 57.488 57.488 56.318 1.170 RESID 61 (E): CB 30.276 30.276 31.753 -1.477 RESID 61 (E): H 8.507 8.507 8.075 0.432 RESID 62 (G): N 111.560 111.560 114.256 -2.696 RESID 62 (G): C 171.300 171.300 172.205 -0.905 RESID 62 (G): CA 43.532 43.532 45.220 -1.688 RESID 62 (G): H 8.831 8.831 8.687 0.144 RESID 63 (E): N 119.060 119.060 123.386 -4.326 RESID 63 (E): HA 4.857 4.857 4.838 0.019 RESID 63 (E): C 175.572 175.572 174.521 1.051 RESID 63 (E): CA 54.917 54.917 54.813 0.104 RESID 63 (E): CB 31.372 31.372 31.867 -0.495 RESID 63 (E): H 8.015 8.015 8.150 -0.135 RESID 64 (H): N 121.537 121.537 122.304 -0.767 RESID 64 (H): HA 4.852 4.852 4.920 -0.068 RESID 64 (H): C 174.629 174.629 173.585 1.044 RESID 64 (H): CA 55.046 55.046 54.699 0.347 RESID 64 (H): CB 34.139 34.139 33.799 0.340 RESID 64 (H): H 8.832 8.832 9.495 -0.663 RESID 65 (Q): N 121.618 121.618 119.337 2.281 RESID 65 (Q): HA 5.705 5.705 5.234 0.471 RESID 65 (Q): C 176.317 176.317 176.094 0.223 RESID 65 (Q): CA 53.957 53.957 55.198 -1.241 RESID 65 (Q): CB 32.362 32.362 31.755 0.607 RESID 65 (Q): H 8.684 8.684 8.921 -0.237 RESID 66 (Y): N 116.465 116.465 116.507 -0.042 RESID 66 (Y): HA 5.317 5.317 4.882 0.435 RESID 66 (Y): C 171.716 171.716 172.934 -1.218 RESID 66 (Y): CA 56.868 56.868 56.768 0.100 RESID 66 (Y): CB 41.007 41.007 40.886 0.121 RESID 66 (Y): H 8.943 8.943 9.333 -0.390 RESID 67 (K): N 119.934 119.934 116.723 3.211 RESID 67 (K): HA 4.524 4.524 5.017 -0.493 RESID 67 (K): C 173.050 173.050 174.358 -1.308 RESID 67 (K): CA 57.695 57.695 54.085 3.610 RESID 67 (K): CB 36.637 36.637 37.954 -1.317 RESID 67 (K): H 9.087 9.087 8.113 0.974 RESID 68 (F): N 120.459 120.459 118.417 2.042 RESID 68 (F): HA 5.512 5.512 4.979 0.533 RESID 68 (F): C 173.807 173.807 174.904 -1.097 RESID 68 (F): CA 57.137 57.137 56.591 0.546 RESID 68 (F): CB 40.781 40.781 41.507 -0.726 RESID 68 (F): H 7.962 7.962 8.329 -0.367 RESID 69 (F): N 125.179 125.179 124.346 0.833 RESID 69 (F): HA 4.716 4.716 5.056 -0.340 RESID 69 (F): C 174.473 174.473 173.801 0.672 RESID 69 (F): CA 56.297 56.297 55.778 0.519 RESID 69 (F): CB 40.746 40.746 41.482 -0.736 RESID 69 (F): H 8.836 8.836 8.875 -0.039 RESID 70 (V): N 127.072 127.072 126.423 0.649 RESID 70 (V): HA 4.389 4.389 4.762 -0.373 RESID 70 (V): C 175.646 175.646 175.696 -0.050 RESID 70 (V): CA 60.703 60.703 60.730 -0.028 RESID 70 (V): CB 33.685 33.685 34.154 -0.469 RESID 70 (V): H 8.750 8.750 8.300 0.450 RESID 71 (D): N 129.004 129.004 129.443 -0.439 RESID 71 (D): HA 4.281 4.281 4.233 0.048 RESID 71 (D): C 176.141 176.141 176.128 0.013 RESID 71 (D): CA 55.751 55.751 55.138 0.613 RESID 71 (D): CB 39.670 39.670 38.696 0.974 RESID 71 (D): H 8.968 8.968 8.652 0.316 RESID 72 (G): N 100.892 100.892 102.857 -1.965 RESID 72 (G): C 173.156 173.156 173.396 -0.240 RESID 72 (G): CA 45.467 45.467 44.935 0.532 RESID 72 (G): H 7.532 7.532 8.175 -0.643 RESID 73 (Q): N 117.670 117.670 117.173 0.497 RESID 73 (Q): HA 4.521 4.521 4.337 0.184 RESID 73 (Q): C 174.015 174.015 174.221 -0.206 RESID 73 (Q): CA 53.315 53.315 53.522 -0.207 RESID 73 (Q): CB 31.897 31.897 32.339 -0.442 RESID 73 (Q): H 6.972 6.972 7.109 -0.137 RESID 74 (W): N 124.138 124.138 122.417 1.721 RESID 74 (W): HA 5.693 5.693 5.227 0.466 RESID 74 (W): C 177.147 177.147 177.152 -0.005 RESID 74 (W): CA 57.020 57.020 56.802 0.218 RESID 74 (W): CB 30.432 30.432 30.071 0.361 RESID 74 (W): H 8.989 8.989 8.441 0.548 RESID 75 (V): N 123.056 123.056 120.816 2.240 RESID 75 (V): HA 4.940 4.940 4.794 0.146 RESID 75 (V): C 172.513 172.513 174.035 -1.522 RESID 75 (V): CA 61.024 61.024 59.685 1.339 RESID 75 (V): CB 36.364 36.364 35.879 0.485 RESID 75 (V): H 9.824 9.824 8.373 1.451 RESID 76 (H): N 120.174 120.174 119.000 1.174 RESID 76 (H): HA 5.581 5.581 5.257 0.324 RESID 76 (H): C 173.141 173.141 174.178 -1.037 RESID 76 (H): CA 54.214 54.214 53.558 0.656 RESID 76 (H): CB 32.942 32.942 32.693 0.249 RESID 76 (H): H 7.732 7.732 8.341 -0.609 RESID 77 (D): N 121.468 121.468 121.600 -0.132 RESID 77 (D): HA 5.148 5.148 4.913 0.235 RESID 77 (D): C 177.178 177.178 176.194 0.984 RESID 77 (D): CA 50.586 50.586 50.419 0.167 RESID 77 (D): CB 42.265 42.265 42.277 -0.012 RESID 77 (D): H 10.724 10.724 8.726 1.998 RESID 78 (P): HA 4.561 4.561 4.558 0.003 RESID 78 (P): C 177.474 177.474 176.779 0.695 RESID 78 (P): CA 64.070 64.070 64.110 -0.040 RESID 78 (P): CB 32.341 32.341 32.719 -0.378 RESID 79 (S): N 116.156 116.156 112.721 3.435 RESID 79 (S): HA 4.516 4.516 4.487 0.029 RESID 79 (S): C 173.815 173.815 174.671 -0.856 RESID 79 (S): CA 59.325 59.325 58.740 0.585 RESID 79 (S): CB 63.859 63.859 63.563 0.296 RESID 79 (S): H 8.891 8.891 8.190 0.701 RESID 80 (E): N 122.460 122.460 121.026 1.434 RESID 80 (E): HA 5.007 5.007 4.768 0.239 RESID 80 (E): CA 53.408 53.408 53.682 -0.274 RESID 80 (E): CB 30.595 30.595 30.952 -0.357 RESID 80 (E): H 7.367 7.367 7.630 -0.263 RESID 81 (P): HA 4.481 4.481 4.572 -0.091 RESID 81 (P): C 177.067 177.067 175.981 1.086 RESID 81 (P): CA 63.751 63.751 63.041 0.710 RESID 81 (P): CB 32.526 32.526 32.364 0.162 RESID 82 (V): N 114.124 114.124 117.850 -3.726 RESID 82 (V): HA 5.595 5.595 5.129 0.466 RESID 82 (V): C 175.730 175.730 175.132 0.598 RESID 82 (V): CA 58.539 58.539 59.606 -1.067 RESID 82 (V): CB 36.666 36.666 34.825 1.841 RESID 82 (V): H 8.192 8.192 7.966 0.226 RESID 83 (V): N 117.870 117.870 120.351 -2.481 RESID 83 (V): HA 4.441 4.441 4.772 -0.331 RESID 83 (V): C 172.570 172.570 174.802 -2.232 RESID 83 (V): CA 59.813 59.813 59.573 0.240 RESID 83 (V): CB 35.576 35.576 35.547 0.029 RESID 83 (V): H 8.911 8.911 8.789 0.122 RESID 84 (T): N 120.137 120.137 116.530 3.607 RESID 84 (T): HA 4.783 4.783 4.722 0.061 RESID 84 (T): C 175.257 175.257 174.248 1.009 RESID 84 (T): CA 61.934 61.934 61.466 0.468 RESID 84 (T): CB 68.748 68.748 69.115 -0.367 RESID 84 (T): H 8.228 8.228 8.058 0.170 RESID 85 (S): N 125.178 125.178 121.107 4.071 RESID 85 (S): HA 4.552 4.552 4.397 0.155 RESID 85 (S): C 176.875 176.875 176.196 0.679 RESID 85 (S): CA 57.286 57.286 57.746 -0.460 RESID 85 (S): CB 66.744 66.744 64.586 2.158 RESID 85 (S): H 9.641 9.641 8.786 0.855 RESID 86 (Q): N 121.080 121.080 121.800 -0.720 RESID 86 (Q): HA 4.113 4.113 4.184 -0.071 RESID 86 (Q): C 176.393 176.393 176.604 -0.211 RESID 86 (Q): CA 58.290 58.290 58.218 0.073 RESID 86 (Q): CB 28.443 28.443 28.072 0.371 RESID 86 (Q): H 9.379 9.379 8.781 0.598 RESID 87 (L): N 117.582 117.582 116.652 0.930 RESID 87 (L): HA 4.290 4.290 4.486 -0.196 RESID 87 (L): C 175.023 175.023 177.355 -2.332 RESID 87 (L): CA 54.320 54.320 54.701 -0.381 RESID 87 (L): CB 44.277 44.277 42.355 1.922 RESID 87 (L): H 7.352 7.352 8.060 -0.708 RESID 88 (G): N 106.852 106.852 107.438 -0.586 RESID 88 (G): C 174.437 174.437 173.893 0.544 RESID 88 (G): CA 44.892 44.892 44.847 0.044 RESID 88 (G): H 7.942 7.942 7.927 0.015 RESID 89 (T): N 109.212 109.212 113.515 -4.303 RESID 89 (T): HA 4.520 4.520 4.610 -0.090 RESID 89 (T): C 172.232 172.232 174.622 -2.390 RESID 89 (T): CA 58.639 58.639 60.248 -1.609 RESID 89 (T): CB 70.922 70.922 70.233 0.689 RESID 89 (T): H 7.086 7.086 7.465 -0.379 RESID 90 (I): N 121.192 121.192 126.373 -5.181 RESID 90 (I): HA 4.346 4.346 4.574 -0.228 RESID 90 (I): CA 60.578 60.578 60.673 -0.095 RESID 90 (I): CB 38.022 38.022 36.796 1.226 RESID 90 (I): H 8.529 8.529 8.669 -0.140 RESID 91 (N): N 123.832 123.832 123.497 0.335 RESID 91 (N): HA 5.331 5.331 5.082 0.249 RESID 91 (N): C 175.606 175.606 173.586 2.020 RESID 91 (N): CA 50.679 50.679 51.637 -0.958 RESID 91 (N): CB 42.029 42.029 42.984 -0.955 RESID 91 (N): H 8.813 8.813 8.692 0.121 RESID 92 (N): N 114.977 114.977 117.115 -2.138 RESID 92 (N): HA 5.730 5.730 5.240 0.490 RESID 92 (N): C 173.714 173.714 173.203 0.511 RESID 92 (N): CA 54.557 54.557 52.811 1.746 RESID 92 (N): CB 42.275 42.275 41.206 1.069 RESID 92 (N): H 8.693 8.693 8.428 0.265 RESID 93 (L): N 120.049 120.049 123.886 -3.837 RESID 93 (L): HA 5.339 5.339 5.188 0.151 RESID 93 (L): C 175.937 175.937 175.384 0.553 RESID 93 (L): CA 53.394 53.394 54.040 -0.646 RESID 93 (L): CB 47.237 47.237 45.396 1.841 RESID 93 (L): H 7.589 7.589 8.205 -0.616 RESID 94 (I): N 124.644 124.644 126.564 -1.920 RESID 94 (I): HA 4.893 4.893 4.620 0.273 RESID 94 (I): C 172.070 172.070 173.893 -1.823 RESID 94 (I): CA 59.250 59.250 59.890 -0.640 RESID 94 (I): CB 42.095 42.095 42.294 -0.199 RESID 94 (I): H 9.266 9.266 9.518 -0.252 RESID 95 (H): N 126.857 126.857 126.349 0.508 RESID 95 (H): HA 5.137 5.137 5.234 -0.097 RESID 95 (H): C 174.569 174.569 174.461 0.108 RESID 95 (H): CA 54.357 54.357 54.264 0.093 RESID 95 (H): CB 31.183 31.183 32.641 -1.458 RESID 95 (H): H 8.704 8.704 8.494 0.210 RESID 96 (V): N 128.553 128.553 122.843 5.710 RESID 96 (V): HA 4.149 4.149 4.383 -0.234 RESID 96 (V): C 175.533 175.533 175.011 0.522 RESID 96 (V): CA 62.493 62.493 61.165 1.328 RESID 96 (V): CB 32.371 32.371 34.480 -2.110 RESID 96 (V): H 9.101 9.101 9.152 -0.051 RESID 97 (K): N 128.639 128.639 125.467 3.172 RESID 97 (K): HA 4.581 4.581 4.913 -0.332 RESID 97 (K): C 176.045 176.045 175.438 0.607 RESID 97 (K): CA 55.149 55.149 54.134 1.015 RESID 97 (K): CB 34.664 34.664 35.549 -0.885 RESID 97 (K): H 8.715 8.715 8.355 0.360 RESID 98 (K): N 122.779 122.779 122.967 -0.188 RESID 98 (K): HA 4.150 4.150 4.404 -0.254 RESID 98 (K): C 176.953 176.953 177.054 -0.101 RESID 98 (K): CA 57.297 57.297 55.608 1.689 RESID 98 (K): CB 32.857 32.857 32.014 0.842 RESID 98 (K): H 8.736 8.736 8.641 0.095 RESID 99 (S): N 116.779 116.779 120.609 -3.830 RESID 99 (S): HA 4.378 4.378 4.511 -0.133 RESID 99 (S): C 174.365 174.365 175.524 -1.159 RESID 99 (S): CA 58.599 58.599 61.583 -2.984 RESID 99 (S): CB 63.763 63.763 63.422 0.341 RESID 99 (S): H 8.394 8.394 8.695 -0.301 RESID 100 (D): N 122.456 122.456 119.246 3.210 RESID 100 (D): HA 4.542 4.542 4.487 0.055 RESID 100 (D): C 175.829 175.829 176.578 -0.749 RESID 100 (D): CA 54.888 54.888 56.066 -1.177 RESID 100 (D): CB 40.971 40.971 40.856 0.115 RESID 100 (D): H 8.289 8.289 8.711 -0.422 RESID 101 (F): N 118.610 118.610 117.936 0.674 RESID 101 (F): HA 4.605 4.605 4.345 0.260 RESID 101 (F): C 175.336 175.336 176.520 -1.184 RESID 101 (F): CA 57.475 57.475 59.784 -2.309 RESID 101 (F): CB 39.632 39.632 40.635 -1.003 RESID 101 (F): H 7.920 7.920 7.316 0.604 RESID 102 (E): N 122.036 122.036 118.481 3.555 RESID 102 (E): HA 4.210 4.210 4.020 0.190 RESID 102 (E): CA 56.356 56.356 57.695 -1.339 RESID 102 (E): CB 30.629 30.629 29.847 0.782 RESID 102 (E): H 8.133 8.133 7.862 0.271 RESID 103 (V): N 120.634 120.634 121.498 -0.864 RESID 103 (V): HA 4.050 4.050 3.799 0.251 RESID 103 (V): CA 61.837 61.837 62.981 -1.144 RESID 103 (V): CB 33.191 33.191 31.683 1.508 RESID 103 (V): H 7.929 7.929 7.405 0.524 RESID 104 (F): N 124.373 124.373 123.975 0.398 RESID 104 (F): HA 4.727 4.727 4.581 0.146 RESID 104 (F): C 174.547 174.547 175.894 -1.347 RESID 104 (F): CA 57.194 57.194 57.227 -0.034 RESID 104 (F): CB 39.987 39.987 39.151 0.836 RESID 104 (F): H 8.343 8.343 7.893 0.450 N HA C CA CB H RESID 3 (M): 0.209 -0.335 -0.407 -1.798 -0.082 -1.423 RESID 4 (G): -1.229 ----- -0.124 -0.137 ----- -0.267 RESID 5 (I): 2.331 -1.017 0.931 2.055 -2.083 -0.408 RESID 6 (R): 2.976 -0.394 1.778 0.047 -1.138 -0.561 RESID 7 (N): -0.272 -0.275 ----- 0.761 -0.776 -0.210 RESID 8 (S): 0.105 -0.331 1.133 0.670 -0.572 0.071 RESID 9 (D): 0.875 -0.292 1.269 0.797 -0.729 0.093 RESID 10 (S): -1.379 -0.414 0.539 0.664 -1.337 -0.216 RESID 11 (V): 1.958 -0.165 0.754 0.383 0.048 -0.193 RESID 12 (K): 5.638 ----- ----- -0.725 0.358 0.072 RESID 13 (P): ----- -0.056 0.700 0.146 0.162 ----- RESID 14 (T): 2.364 -0.242 0.645 0.351 0.028 0.153 RESID 15 (Q): 2.168 -0.264 0.704 0.654 -0.100 0.213 RESID 16 (Q): 4.674 -0.133 -0.782 0.111 0.392 -0.097 RESID 17 (A): 1.060 0.166 -0.714 -0.492 1.231 0.464 RESID 18 (R): -3.905 0.373 -0.734 -1.193 0.912 0.158 RESID 19 (P): ----- 0.072 -0.152 0.474 -0.262 ----- RESID 20 (T): 2.172 -0.214 -0.705 1.571 0.573 1.043 RESID 21 (V): -0.651 -0.313 0.622 1.877 -0.873 -0.022 RESID 22 (I): 1.805 -0.169 -0.475 -0.511 -0.832 -0.135 RESID 23 (R): -1.124 0.508 -0.781 -0.923 1.278 0.030 RESID 24 (W): -3.950 0.121 3.879 -0.203 -0.488 0.026 RESID 25 (S): 2.553 0.358 ----- 1.864 0.516 0.792 RESID 26 (E): ----- 0.006 0.276 -1.586 -2.040 ----- RESID 27 (G): 0.288 ----- -1.085 -0.751 ----- -0.202 RESID 28 (G): -1.273 ----- -1.673 -0.395 ----- -0.077 RESID 29 (K): 2.740 0.075 -0.535 0.849 0.343 1.751 RESID 30 (E): 0.961 -0.255 -0.228 0.465 -0.320 1.128 RESID 31 (V): 1.989 -0.409 -0.979 1.569 1.734 -0.401 RESID 32 (F): 0.859 0.095 0.333 -1.081 0.479 0.151 RESID 33 (I): -2.824 0.280 -0.122 -0.318 1.491 0.771 RESID 34 (S): -3.858 -0.092 -1.195 0.176 1.099 0.379 RESID 35 (G): -0.434 ----- -0.278 1.882 ----- -0.176 RESID 36 (S): -2.949 -0.918 0.295 -0.082 -1.204 0.946 RESID 37 (F): 1.226 0.044 -0.360 -1.383 -0.103 -0.809 RESID 38 (N): 2.908 0.197 2.026 -0.711 -2.365 -0.353 RESID 39 (N): -0.446 -0.096 -2.051 0.112 -0.285 0.391 RESID 40 (W): 0.144 0.057 1.565 -0.941 -2.008 0.222 RESID 41 (S): -0.379 -0.346 0.060 0.757 0.004 -0.136 RESID 42 (T): -4.626 0.198 0.174 -0.718 0.733 -0.736 RESID 43 (K): ----- 0.274 ----- -0.215 0.196 ----- RESID 44 (I): 1.416 0.330 ----- -0.488 2.537 1.069 RESID 45 (P): ----- -0.215 -0.168 0.698 -0.121 ----- RESID 46 (L): -3.586 0.198 ----- 1.216 0.554 0.272 RESID 47 (I): -6.569 0.363 -0.420 -1.527 2.143 0.632 RESID 48 (K): -1.282 0.096 0.550 0.267 0.443 0.169 RESID 49 (S): 2.791 -0.050 -1.232 0.087 -1.019 0.181 RESID 50 (H): ----- -0.410 ----- -0.206 -2.422 ----- RESID 51 (N): ----- -0.045 ----- -0.092 -0.906 ----- RESID 52 (D): 2.116 0.316 -0.451 0.216 0.101 0.358 RESID 53 (F): -1.002 0.434 -0.542 -1.642 1.823 0.252 RESID 54 (V): 3.423 -0.079 ----- 0.938 0.670 0.479 RESID 55 (A): ----- -0.130 -0.482 -0.648 -1.183 ----- RESID 56 (I): -2.795 0.206 -0.152 0.374 0.607 -0.290 RESID 57 (L): -0.433 0.123 -0.491 -0.976 2.147 0.299 RESID 58 (D): 3.916 -0.137 0.224 -0.701 -1.020 0.341 RESID 59 (L): 0.250 -0.169 -0.002 0.352 0.609 0.212 RESID 60 (P): ----- 0.321 -0.625 -2.759 0.026 ----- RESID 61 (E): 1.389 -0.475 0.889 1.170 -1.477 0.432 RESID 62 (G): -2.696 ----- -0.905 -1.688 ----- 0.144 RESID 63 (E): -4.326 0.019 1.051 0.104 -0.495 -0.135 RESID 64 (H): -0.767 -0.068 1.044 0.347 0.340 -0.663 RESID 65 (Q): 2.281 0.471 0.223 -1.241 0.607 -0.237 RESID 66 (Y): -0.042 0.435 -1.218 0.100 0.121 -0.390 RESID 67 (K): 3.211 -0.493 -1.308 3.610 -1.317 0.974 RESID 68 (F): 2.042 0.533 -1.097 0.546 -0.726 -0.367 RESID 69 (F): 0.833 -0.340 0.672 0.519 -0.736 -0.039 RESID 70 (V): 0.649 -0.373 -0.050 -0.028 -0.469 0.450 RESID 71 (D): -0.439 0.048 0.013 0.613 0.974 0.316 RESID 72 (G): -1.965 ----- -0.240 0.532 ----- -0.643 RESID 73 (Q): 0.497 0.184 -0.206 -0.207 -0.442 -0.137 RESID 74 (W): 1.721 0.466 -0.005 0.218 0.361 0.548 RESID 75 (V): 2.240 0.146 -1.522 1.339 0.485 1.451 RESID 76 (H): 1.174 0.324 -1.037 0.656 0.249 -0.609 RESID 77 (D): -0.132 0.235 0.984 0.167 -0.012 1.998 RESID 78 (P): ----- 0.003 0.695 -0.040 -0.378 ----- RESID 79 (S): 3.435 0.029 -0.856 0.585 0.296 0.701 RESID 80 (E): 1.434 0.239 ----- -0.274 -0.357 -0.263 RESID 81 (P): ----- -0.091 1.086 0.710 0.162 ----- RESID 82 (V): -3.726 0.466 0.598 -1.067 1.841 0.226 RESID 83 (V): -2.481 -0.331 -2.232 0.240 0.029 0.122 RESID 84 (T): 3.607 0.061 1.009 0.468 -0.367 0.170 RESID 85 (S): 4.071 0.155 0.679 -0.460 2.158 0.855 RESID 86 (Q): -0.720 -0.071 -0.211 0.073 0.371 0.598 RESID 87 (L): 0.930 -0.196 -2.332 -0.381 1.922 -0.708 RESID 88 (G): -0.586 ----- 0.544 0.044 ----- 0.015 RESID 89 (T): -4.303 -0.090 -2.390 -1.609 0.689 -0.379 RESID 90 (I): -5.181 -0.228 ----- -0.095 1.226 -0.140 RESID 91 (N): 0.335 0.249 2.020 -0.958 -0.955 0.121 RESID 92 (N): -2.138 0.490 0.511 1.746 1.069 0.265 RESID 93 (L): -3.837 0.151 0.553 -0.646 1.841 -0.616 RESID 94 (I): -1.920 0.273 -1.823 -0.640 -0.199 -0.252 RESID 95 (H): 0.508 -0.097 0.108 0.093 -1.458 0.210 RESID 96 (V): 5.710 -0.234 0.522 1.328 -2.110 -0.051 RESID 97 (K): 3.172 -0.332 0.607 1.015 -0.885 0.360 RESID 98 (K): -0.188 -0.254 -0.101 1.689 0.842 0.095 RESID 99 (S): -3.830 -0.133 -1.159 -2.984 0.341 -0.301 RESID 100 (D): 3.210 0.055 -0.749 -1.177 0.115 -0.422 RESID 101 (F): 0.674 0.260 -1.184 -2.309 -1.003 0.604 RESID 102 (E): 3.555 0.190 ----- -1.339 0.782 0.271 RESID 103 (V): -0.864 0.251 ----- -1.144 1.508 0.524 RESID 104 (F): 0.398 0.146 -1.347 -0.034 0.836 0.450 DATA CS_STAT_INFO N RMS: 2.592 ppm Count: 92 Average Difference: -0.147 +/- 2.602 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 108 Average Difference: 0.025 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 1.039 ppm Count: 90 Average Difference: 0.079 +/- 1.042 ppm DATA CS_STAT_INFO CA RMS: 1.056 ppm Count: 103 Average Difference: 0.005 +/- 1.061 ppm DATA CS_STAT_INFO CB RMS: 1.076 ppm Count: 96 Average Difference: -0.036 +/- 1.081 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 92 Average Difference: -0.114 +/- 0.571 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): N 116.886 116.886 123.570 -6.684 RESID 2 (A): HA 4.355 4.355 4.605 -0.250 RESID 2 (A): C 177.706 177.706 177.919 -0.213 RESID 2 (A): CA 52.606 52.606 51.370 1.236 RESID 2 (A): CB 19.392 19.392 20.205 -0.813 RESID 2 (A): H 7.160 7.160 8.260 -1.100 RESID 3 (M): N 119.671 119.671 121.348 -1.677 RESID 3 (M): HA 4.477 4.477 4.314 0.163 RESID 3 (M): C 176.670 176.670 176.566 0.104 RESID 3 (M): CA 55.587 55.587 55.443 0.144 RESID 3 (M): CB 32.898 32.898 32.223 0.675 RESID 3 (M): H 8.525 8.525 8.409 0.116 RESID 4 (G): N 110.196 110.196 112.935 -2.739 RESID 4 (G): C 173.834 173.834 173.545 0.289 RESID 4 (G): CA 45.322 45.322 44.215 1.107 RESID 4 (G): H 8.395 8.395 8.532 -0.137 RESID 5 (I): N 120.204 120.204 119.789 0.415 RESID 5 (I): HA 4.185 4.185 4.390 -0.205 RESID 5 (I): C 176.241 176.241 176.849 -0.608 RESID 5 (I): CA 61.105 61.105 59.850 1.254 RESID 5 (I): CB 38.877 38.877 38.867 0.009 RESID 5 (I): H 7.986 7.986 8.307 -0.321 RESID 6 (R): N 125.289 125.289 124.840 0.449 RESID 6 (R): HA 4.371 4.371 4.495 -0.124 RESID 6 (R): C 175.963 175.963 175.688 0.275 RESID 6 (R): CA 55.901 55.901 56.100 -0.199 RESID 6 (R): CB 30.913 30.913 30.996 -0.083 RESID 6 (R): H 8.464 8.464 8.627 -0.163 RESID 7 (N): N 120.955 120.955 116.582 4.373 RESID 7 (N): HA 4.702 4.702 4.775 -0.073 RESID 7 (N): CA 53.489 53.489 52.829 0.660 RESID 7 (N): CB 38.921 38.921 40.478 -1.557 RESID 7 (N): H 8.552 8.552 8.339 0.213 RESID 8 (S): N 116.049 116.049 115.532 0.517 RESID 8 (S): HA 4.418 4.418 4.809 -0.391 RESID 8 (S): C 174.411 174.411 172.537 1.874 RESID 8 (S): CA 58.729 58.729 58.367 0.362 RESID 8 (S): CB 63.748 63.748 64.067 -0.319 RESID 8 (S): H 8.369 8.369 8.484 -0.115 RESID 9 (D): N 122.115 122.115 121.789 0.326 RESID 9 (D): HA 4.631 4.631 4.683 -0.052 RESID 9 (D): C 176.309 176.309 174.886 1.423 RESID 9 (D): CA 54.633 54.633 54.377 0.256 RESID 9 (D): CB 41.099 41.099 41.667 -0.568 RESID 9 (D): H 8.336 8.336 8.225 0.111 RESID 10 (S): N 115.473 115.473 116.165 -0.692 RESID 10 (S): HA 4.427 4.427 4.685 -0.258 RESID 10 (S): C 174.344 174.344 173.414 0.930 RESID 10 (S): CA 58.568 58.568 58.382 0.186 RESID 10 (S): CB 63.894 63.894 63.749 0.145 RESID 10 (S): H 8.140 8.140 8.531 -0.391 RESID 11 (V): N 121.765 121.765 117.628 4.137 RESID 11 (V): HA 4.111 4.111 4.451 -0.340 RESID 11 (V): C 175.840 175.840 174.729 1.111 RESID 11 (V): CA 62.225 62.225 61.498 0.727 RESID 11 (V): CB 32.578 32.578 33.325 -0.747 RESID 11 (V): H 8.044 8.044 7.415 0.629 RESID 12 (K): N 126.665 126.665 124.587 2.078 RESID 12 (K): CA 54.152 54.152 53.694 0.459 RESID 12 (K): CB 32.576 32.576 32.006 0.570 RESID 12 (K): H 8.357 8.357 8.411 -0.054 RESID 13 (P): HA 4.487 4.487 4.530 -0.043 RESID 13 (P): C 177.048 177.048 176.321 0.727 RESID 13 (P): CA 63.143 63.143 62.612 0.531 RESID 13 (P): CB 32.185 32.185 32.110 0.075 RESID 14 (T): N 114.592 114.592 112.275 2.317 RESID 14 (T): HA 4.280 4.280 4.221 0.059 RESID 14 (T): C 174.490 174.490 173.966 0.524 RESID 14 (T): CA 62.033 62.033 62.598 -0.565 RESID 14 (T): CB 69.818 69.818 68.984 0.834 RESID 14 (T): H 8.235 8.235 8.262 -0.027 RESID 15 (Q): N 122.606 122.606 123.642 -1.036 RESID 15 (Q): HA 4.370 4.370 4.471 -0.101 RESID 15 (Q): C 175.455 175.455 174.880 0.575 RESID 15 (Q): CA 55.624 55.624 54.534 1.090 RESID 15 (Q): CB 29.713 29.713 30.448 -0.735 RESID 15 (Q): H 8.382 8.382 8.120 0.262 RESID 16 (Q): N 122.140 122.140 118.892 3.248 RESID 16 (Q): HA 4.287 4.287 4.466 -0.179 RESID 16 (Q): C 175.106 175.106 176.464 -1.358 RESID 16 (Q): CA 55.628 55.628 55.759 -0.131 RESID 16 (Q): CB 29.783 29.783 29.297 0.486 RESID 16 (Q): H 8.454 8.454 8.684 -0.230 RESID 17 (A): N 125.456 125.456 125.127 0.329 RESID 17 (A): HA 4.323 4.323 4.155 0.168 RESID 17 (A): C 176.727 176.727 177.710 -0.983 RESID 17 (A): CA 51.835 51.835 52.071 -0.236 RESID 17 (A): CB 19.883 19.883 18.824 1.059 RESID 17 (A): H 8.330 8.330 7.798 0.532 RESID 18 (R): N 122.051 122.051 125.772 -3.721 RESID 18 (R): HA 4.648 4.648 4.275 0.373 RESID 18 (R): C 174.137 174.137 174.914 -0.777 RESID 18 (R): CA 53.331 53.331 54.598 -1.267 RESID 18 (R): CB 30.829 30.829 29.925 0.904 RESID 18 (R): H 8.547 8.547 8.435 0.112 RESID 19 (P): HA 4.612 4.612 4.634 -0.022 RESID 19 (P): C 176.168 176.168 176.273 -0.105 RESID 19 (P): CA 63.182 63.182 62.659 0.523 RESID 19 (P): CB 32.172 32.172 32.187 -0.015 RESID 20 (T): N 121.618 121.618 119.973 1.645 RESID 20 (T): HA 4.236 4.236 4.489 -0.253 RESID 20 (T): C 172.353 172.353 173.196 -0.843 RESID 20 (T): CA 63.190 63.190 61.752 1.438 RESID 20 (T): CB 71.081 71.081 70.946 0.135 RESID 20 (T): H 9.060 9.060 7.996 1.064 RESID 21 (V): N 127.181 127.181 128.392 -1.211 RESID 21 (V): HA 4.594 4.594 4.823 -0.229 RESID 21 (V): C 175.430 175.430 174.844 0.586 RESID 21 (V): CA 61.641 61.641 60.789 0.852 RESID 21 (V): CB 32.330 32.330 33.296 -0.966 RESID 21 (V): H 8.549 8.549 8.505 0.044 RESID 22 (I): N 130.361 130.361 128.973 1.388 RESID 22 (I): HA 4.301 4.301 4.439 -0.138 RESID 22 (I): C 173.845 173.845 174.535 -0.690 RESID 22 (I): CA 59.654 59.654 60.202 -0.548 RESID 22 (I): CB 39.797 39.797 40.553 -0.756 RESID 22 (I): H 8.901 8.901 8.823 0.078 RESID 23 (R): N 125.867 125.867 125.040 0.827 RESID 23 (R): HA 5.490 5.490 5.091 0.399 RESID 23 (R): C 174.214 174.214 175.164 -0.950 RESID 23 (R): CA 54.176 54.176 55.197 -1.021 RESID 23 (R): CB 34.569 34.569 33.586 0.983 RESID 23 (R): H 8.679 8.679 8.633 0.046 RESID 24 (W): N 123.202 123.202 125.706 -2.504 RESID 24 (W): HA 4.817 4.817 4.664 0.153 RESID 24 (W): C 177.268 177.268 173.190 4.078 RESID 24 (W): CA 55.975 55.975 56.611 -0.636 RESID 24 (W): CB 32.275 32.275 32.943 -0.667 RESID 24 (W): H 9.130 9.130 8.957 0.173 RESID 25 (S): N 123.632 123.632 122.006 1.626 RESID 25 (S): HA 4.844 4.844 4.452 0.392 RESID 25 (S): CA 58.551 58.551 57.373 1.178 RESID 25 (S): CB 64.237 64.237 63.817 0.420 RESID 25 (S): H 8.828 8.828 8.187 0.641 RESID 26 (E): HA 4.157 4.157 4.230 -0.073 RESID 26 (E): C 175.937 175.937 175.621 0.316 RESID 26 (E): CA 55.392 55.392 57.014 -1.622 RESID 26 (E): CB 29.303 29.303 30.677 -1.374 RESID 27 (G): N 109.252 109.252 108.383 0.869 RESID 27 (G): C 173.366 173.366 174.855 -1.489 RESID 27 (G): CA 44.659 44.659 44.846 -0.187 RESID 27 (G): H 8.425 8.425 8.373 0.052 RESID 28 (G): N 106.555 106.555 107.887 -1.332 RESID 28 (G): C 172.508 172.508 174.331 -1.823 RESID 28 (G): CA 43.733 43.733 44.033 -0.300 RESID 28 (G): H 7.939 7.939 7.930 0.009 RESID 29 (K): N 120.690 120.690 117.594 3.096 RESID 29 (K): HA 4.640 4.640 4.561 0.079 RESID 29 (K): C 177.163 177.163 177.129 0.034 RESID 29 (K): CA 58.066 58.066 57.225 0.841 RESID 29 (K): CB 33.892 33.892 33.616 0.276 RESID 29 (K): H 10.041 10.041 8.421 1.620 RESID 30 (E): N 121.716 121.716 119.797 1.919 RESID 30 (E): HA 4.217 4.217 4.492 -0.275 RESID 30 (E): C 173.549 173.549 173.688 -0.139 RESID 30 (E): CA 56.010 56.010 55.075 0.934 RESID 30 (E): CB 32.345 32.345 31.348 0.997 RESID 30 (E): H 8.921 8.921 7.929 0.992 RESID 31 (V): N 124.290 124.290 122.125 2.165 RESID 31 (V): HA 4.465 4.465 4.780 -0.315 RESID 31 (V): C 173.517 173.517 174.235 -0.718 RESID 31 (V): CA 61.509 61.509 59.863 1.646 RESID 31 (V): CB 35.184 35.184 34.082 1.102 RESID 31 (V): H 7.643 7.643 8.030 -0.387 RESID 32 (F): N 124.288 124.288 123.286 1.002 RESID 32 (F): HA 5.579 5.579 5.588 -0.009 RESID 32 (F): C 174.810 174.810 174.418 0.392 RESID 32 (F): CA 55.239 55.239 56.057 -0.818 RESID 32 (F): CB 44.416 44.416 43.847 0.569 RESID 32 (F): H 8.907 8.907 8.650 0.257 RESID 33 (I): N 116.983 116.983 119.252 -2.269 RESID 33 (I): HA 5.442 5.442 5.229 0.213 RESID 33 (I): C 173.651 173.651 173.878 -0.227 RESID 33 (I): CA 59.494 59.494 59.712 -0.218 RESID 33 (I): CB 43.358 43.358 42.031 1.327 RESID 33 (I): H 9.335 9.335 8.561 0.774 RESID 34 (S): N 117.312 117.312 120.124 -2.812 RESID 34 (S): HA 4.461 4.461 4.613 -0.152 RESID 34 (S): C 170.874 170.874 172.003 -1.129 RESID 34 (S): CA 57.403 57.403 57.511 -0.108 RESID 34 (S): CB 66.630 66.630 65.609 1.021 RESID 34 (S): H 8.524 8.524 8.268 0.256 RESID 35 (G): N 107.585 107.585 107.854 -0.269 RESID 35 (G): C 171.975 171.975 172.291 -0.316 RESID 35 (G): CA 45.359 45.359 43.993 1.366 RESID 35 (G): H 7.079 7.079 7.188 -0.109 RESID 36 (S): N 114.672 114.672 116.817 -2.145 RESID 36 (S): HA 3.499 3.499 4.312 -0.813 RESID 36 (S): C 177.350 177.350 176.851 0.499 RESID 36 (S): CA 60.910 60.910 60.995 -0.085 RESID 36 (S): CB 62.439 62.439 63.576 -1.137 RESID 36 (S): H 8.875 8.875 7.860 1.015 RESID 37 (F): N 118.700 118.700 118.603 0.097 RESID 37 (F): HA 4.476 4.476 4.461 0.015 RESID 37 (F): C 175.122 175.122 175.521 -0.399 RESID 37 (F): CA 56.991 56.991 58.442 -1.451 RESID 37 (F): CB 38.121 38.121 38.360 -0.239 RESID 37 (F): H 6.555 6.555 7.276 -0.721 RESID 38 (N): N 120.200 120.200 117.170 3.030 RESID 38 (N): HA 4.989 4.989 4.753 0.236 RESID 38 (N): C 176.279 176.279 174.302 1.977 RESID 38 (N): CA 51.275 51.275 52.374 -1.099 RESID 38 (N): CB 37.258 37.258 40.102 -2.844 RESID 38 (N): H 6.515 6.515 6.969 -0.454 RESID 39 (N): N 117.638 117.638 118.046 -0.408 RESID 39 (N): HA 4.354 4.354 4.462 -0.108 RESID 39 (N): C 173.003 173.003 174.985 -1.982 RESID 39 (N): CA 54.843 54.843 54.641 0.202 RESID 39 (N): CB 37.196 37.196 37.336 -0.140 RESID 39 (N): H 7.890 7.890 7.456 0.434 RESID 40 (W): N 114.019 114.019 113.717 0.302 RESID 40 (W): HA 4.188 4.188 4.145 0.043 RESID 40 (W): C 177.846 177.846 176.421 1.425 RESID 40 (W): CA 57.367 57.367 58.152 -0.785 RESID 40 (W): CB 24.803 24.803 26.559 -1.756 RESID 40 (W): H 8.359 8.359 8.044 0.315 RESID 41 (S): N 114.771 114.771 114.614 0.157 RESID 41 (S): HA 4.101 4.101 4.439 -0.338 RESID 41 (S): C 174.912 174.912 175.212 -0.300 RESID 41 (S): CA 61.121 61.121 60.227 0.894 RESID 41 (S): CB 64.278 64.278 64.560 -0.282 RESID 41 (S): H 7.723 7.723 7.992 -0.269 RESID 42 (T): N 110.598 110.598 116.895 -6.297 RESID 42 (T): HA 4.619 4.619 4.404 0.215 RESID 42 (T): C 173.710 173.710 172.976 0.734 RESID 42 (T): CA 59.875 59.875 61.257 -1.382 RESID 42 (T): CB 71.080 71.080 69.724 1.356 RESID 42 (T): H 7.033 7.033 8.157 -1.124 RESID 43 (K): HA 4.798 4.798 4.748 0.050 RESID 43 (K): CA 55.182 55.182 55.052 0.130 RESID 43 (K): CB 33.180 33.180 32.939 0.241 RESID 44 (I): N 128.159 128.159 125.694 2.465 RESID 44 (I): HA 4.665 4.665 4.390 0.275 RESID 44 (I): CA 58.649 58.649 59.365 -0.716 RESID 44 (I): CB 40.546 40.546 38.500 2.046 RESID 44 (I): H 9.723 9.723 8.298 1.425 RESID 45 (P): HA 4.326 4.326 4.661 -0.335 RESID 45 (P): C 176.008 176.008 176.176 -0.168 RESID 45 (P): CA 63.150 63.150 62.456 0.694 RESID 45 (P): CB 32.071 32.071 32.276 -0.205 RESID 46 (L): N 122.618 122.618 125.967 -3.349 RESID 46 (L): HA 4.524 4.524 4.341 0.183 RESID 46 (L): CA 55.779 55.779 54.384 1.395 RESID 46 (L): CB 42.887 42.887 42.460 0.427 RESID 46 (L): H 8.210 8.210 8.398 -0.188 RESID 47 (I): N 119.997 119.997 125.400 -5.403 RESID 47 (I): HA 4.386 4.386 3.967 0.419 RESID 47 (I): C 175.817 175.817 176.003 -0.186 RESID 47 (I): CA 59.462 59.462 60.877 -1.415 RESID 47 (I): CB 39.566 39.566 37.110 2.456 RESID 47 (I): H 8.719 8.719 8.124 0.595 RESID 48 (K): N 127.735 127.735 128.974 -1.239 RESID 48 (K): HA 3.938 3.938 3.676 0.262 RESID 48 (K): C 176.291 176.291 175.563 0.728 RESID 48 (K): CA 56.688 56.688 56.457 0.231 RESID 48 (K): CB 32.749 32.749 32.127 0.622 RESID 48 (K): H 8.656 8.656 8.406 0.250 RESID 49 (S): N 122.161 122.161 119.870 2.291 RESID 49 (S): HA 4.395 4.395 4.535 -0.140 RESID 49 (S): C 173.923 173.923 174.965 -1.042 RESID 49 (S): CA 56.646 56.646 57.096 -0.450 RESID 49 (S): CB 63.123 63.123 64.149 -1.026 RESID 49 (S): H 8.629 8.629 8.380 0.249 RESID 50 (H): HA 4.065 4.065 4.430 -0.365 RESID 50 (H): CA 58.070 58.070 58.314 -0.244 RESID 50 (H): CB 27.571 27.571 29.813 -2.242 RESID 51 (N): HA 4.731 4.731 4.745 -0.014 RESID 51 (N): CA 53.837 53.837 53.933 -0.096 RESID 51 (N): CB 39.159 39.159 40.028 -0.869 RESID 52 (D): N 119.232 119.232 117.153 2.079 RESID 52 (D): HA 4.982 4.982 4.722 0.260 RESID 52 (D): C 174.161 174.161 174.398 -0.237 RESID 52 (D): CA 53.613 53.613 53.465 0.148 RESID 52 (D): CB 43.595 43.595 43.194 0.401 RESID 52 (D): H 8.011 8.011 7.679 0.332 RESID 53 (F): N 118.122 118.122 119.198 -1.076 RESID 53 (F): HA 5.186 5.186 4.612 0.574 RESID 53 (F): C 175.296 175.296 175.703 -0.407 RESID 53 (F): CA 57.446 57.446 59.322 -1.876 RESID 53 (F): CB 41.963 41.963 40.418 1.545 RESID 53 (F): H 8.516 8.516 8.405 0.111 RESID 54 (V): N 118.602 118.602 113.583 5.019 RESID 54 (V): HA 5.337 5.337 5.554 -0.217 RESID 54 (V): CA 60.386 60.386 59.628 0.758 RESID 54 (V): CB 36.684 36.684 36.460 0.224 RESID 54 (V): H 9.350 9.350 8.695 0.655 RESID 55 (A): HA 4.728 4.728 4.888 -0.160 RESID 55 (A): C 174.798 174.798 175.431 -0.633 RESID 55 (A): CA 50.792 50.792 51.481 -0.689 RESID 55 (A): CB 21.382 21.382 22.439 -1.057 RESID 56 (I): N 121.147 121.147 125.692 -4.545 RESID 56 (I): HA 4.543 4.543 4.328 0.215 RESID 56 (I): C 175.528 175.528 175.451 0.077 RESID 56 (I): CA 60.901 60.901 61.058 -0.157 RESID 56 (I): CB 38.343 38.343 37.793 0.550 RESID 56 (I): H 8.218 8.218 8.537 -0.319 RESID 57 (L): N 127.262 127.262 125.738 1.524 RESID 57 (L): HA 4.529 4.529 4.422 0.107 RESID 57 (L): C 175.136 175.136 175.606 -0.470 RESID 57 (L): CA 52.714 52.714 53.258 -0.544 RESID 57 (L): CB 45.291 45.291 43.869 1.422 RESID 57 (L): H 8.808 8.808 8.370 0.438 RESID 58 (D): N 124.321 124.321 119.501 4.820 RESID 58 (D): HA 4.650 4.650 4.686 -0.036 RESID 58 (D): C 174.919 174.919 174.379 0.540 RESID 58 (D): CA 52.987 52.987 53.191 -0.203 RESID 58 (D): CB 39.673 39.673 40.654 -0.981 RESID 58 (D): H 8.593 8.593 8.183 0.410 RESID 59 (L): N 123.969 123.969 123.525 0.444 RESID 59 (L): HA 4.572 4.572 4.730 -0.158 RESID 59 (L): C 175.046 175.046 175.298 -0.252 RESID 59 (L): CA 50.964 50.964 50.740 0.224 RESID 59 (L): CB 42.953 42.953 42.549 0.404 RESID 59 (L): H 7.685 7.685 7.382 0.303 RESID 60 (P): HA 4.628 4.628 4.321 0.307 RESID 60 (P): C 175.565 175.565 176.139 -0.574 RESID 60 (P): CA 61.577 61.577 64.441 -2.864 RESID 60 (P): CB 32.705 32.705 32.557 0.148 RESID 61 (E): N 119.228 119.228 118.811 0.417 RESID 61 (E): HA 3.887 3.887 4.464 -0.577 RESID 61 (E): C 176.144 176.144 174.874 1.270 RESID 61 (E): CA 57.488 57.488 56.422 1.066 RESID 61 (E): CB 30.276 30.276 30.828 -0.552 RESID 61 (E): H 8.507 8.507 8.173 0.334 RESID 62 (G): N 111.560 111.560 114.651 -3.091 RESID 62 (G): C 171.300 171.300 172.320 -1.020 RESID 62 (G): CA 43.532 43.532 45.678 -2.146 RESID 62 (G): H 8.831 8.831 8.556 0.275 RESID 63 (E): N 119.060 119.060 123.776 -4.716 RESID 63 (E): HA 4.857 4.857 5.060 -0.203 RESID 63 (E): C 175.572 175.572 174.353 1.219 RESID 63 (E): CA 54.917 54.917 55.276 -0.359 RESID 63 (E): CB 31.372 31.372 32.174 -0.802 RESID 63 (E): H 8.015 8.015 8.231 -0.216 RESID 64 (H): N 121.537 121.537 122.944 -1.407 RESID 64 (H): HA 4.852 4.852 5.120 -0.268 RESID 64 (H): C 174.629 174.629 174.110 0.519 RESID 64 (H): CA 55.046 55.046 55.256 -0.210 RESID 64 (H): CB 34.139 34.139 32.992 1.147 RESID 64 (H): H 8.832 8.832 9.404 -0.572 RESID 65 (Q): N 121.618 121.618 120.045 1.573 RESID 65 (Q): HA 5.705 5.705 5.266 0.439 RESID 65 (Q): C 176.317 176.317 175.927 0.390 RESID 65 (Q): CA 53.957 53.957 54.864 -0.907 RESID 65 (Q): CB 32.362 32.362 31.657 0.705 RESID 65 (Q): H 8.684 8.684 8.461 0.223 RESID 66 (Y): N 116.465 116.465 116.516 -0.051 RESID 66 (Y): HA 5.317 5.317 5.036 0.281 RESID 66 (Y): C 171.716 171.716 172.884 -1.168 RESID 66 (Y): CA 56.868 56.868 56.598 0.270 RESID 66 (Y): CB 41.007 41.007 41.056 -0.049 RESID 66 (Y): H 8.943 8.943 9.425 -0.482 RESID 67 (K): N 119.934 119.934 117.395 2.539 RESID 67 (K): HA 4.524 4.524 4.952 -0.428 RESID 67 (K): C 173.050 173.050 174.561 -1.511 RESID 67 (K): CA 57.695 57.695 54.400 3.295 RESID 67 (K): CB 36.637 36.637 37.876 -1.239 RESID 67 (K): H 9.087 9.087 8.234 0.853 RESID 68 (F): N 120.459 120.459 118.232 2.227 RESID 68 (F): HA 5.512 5.512 5.019 0.493 RESID 68 (F): C 173.807 173.807 175.027 -1.220 RESID 68 (F): CA 57.137 57.137 56.519 0.618 RESID 68 (F): CB 40.781 40.781 41.783 -1.002 RESID 68 (F): H 7.962 7.962 8.320 -0.358 RESID 69 (F): N 125.179 125.179 123.511 1.668 RESID 69 (F): HA 4.716 4.716 5.090 -0.374 RESID 69 (F): C 174.473 174.473 173.760 0.713 RESID 69 (F): CA 56.297 56.297 56.067 0.230 RESID 69 (F): CB 40.746 40.746 41.695 -0.949 RESID 69 (F): H 8.836 8.836 8.694 0.142 RESID 70 (V): N 127.072 127.072 126.556 0.516 RESID 70 (V): HA 4.389 4.389 4.739 -0.349 RESID 70 (V): C 175.646 175.646 175.647 -0.001 RESID 70 (V): CA 60.703 60.703 60.592 0.111 RESID 70 (V): CB 33.685 33.685 34.491 -0.806 RESID 70 (V): H 8.750 8.750 8.336 0.414 RESID 71 (D): N 129.004 129.004 128.157 0.847 RESID 71 (D): HA 4.281 4.281 4.151 0.130 RESID 71 (D): C 176.141 176.141 176.321 -0.180 RESID 71 (D): CA 55.751 55.751 55.137 0.614 RESID 71 (D): CB 39.670 39.670 39.096 0.574 RESID 71 (D): H 8.968 8.968 8.713 0.255 RESID 72 (G): N 100.892 100.892 103.062 -2.170 RESID 72 (G): C 173.156 173.156 173.252 -0.096 RESID 72 (G): CA 45.467 45.467 45.121 0.346 RESID 72 (G): H 7.532 7.532 8.388 -0.856 RESID 73 (Q): N 117.670 117.670 117.230 0.440 RESID 73 (Q): HA 4.521 4.521 4.344 0.177 RESID 73 (Q): C 174.015 174.015 174.187 -0.172 RESID 73 (Q): CA 53.315 53.315 53.365 -0.050 RESID 73 (Q): CB 31.897 31.897 32.358 -0.461 RESID 73 (Q): H 6.972 6.972 7.228 -0.256 RESID 74 (W): N 124.138 124.138 122.318 1.820 RESID 74 (W): HA 5.693 5.693 5.228 0.465 RESID 74 (W): C 177.147 177.147 177.352 -0.205 RESID 74 (W): CA 57.020 57.020 56.770 0.250 RESID 74 (W): CB 30.432 30.432 29.887 0.545 RESID 74 (W): H 8.989 8.989 8.459 0.530 RESID 75 (V): N 123.056 123.056 120.056 3.000 RESID 75 (V): HA 4.940 4.940 4.887 0.053 RESID 75 (V): C 172.513 172.513 174.390 -1.877 RESID 75 (V): CA 61.024 61.024 59.824 1.200 RESID 75 (V): CB 36.364 36.364 35.708 0.656 RESID 75 (V): H 9.824 9.824 8.374 1.450 RESID 76 (H): N 120.174 120.174 118.548 1.626 RESID 76 (H): HA 5.581 5.581 5.293 0.288 RESID 76 (H): C 173.141 173.141 173.997 -0.856 RESID 76 (H): CA 54.214 54.214 54.310 -0.096 RESID 76 (H): CB 32.942 32.942 32.393 0.549 RESID 76 (H): H 7.732 7.732 8.430 -0.698 RESID 77 (D): N 121.468 121.468 121.677 -0.209 RESID 77 (D): HA 5.148 5.148 4.855 0.293 RESID 77 (D): C 177.178 177.178 175.989 1.189 RESID 77 (D): CA 50.586 50.586 50.084 0.502 RESID 77 (D): CB 42.265 42.265 42.395 -0.130 RESID 77 (D): H 10.724 10.724 8.837 1.887 RESID 78 (P): HA 4.561 4.561 4.595 -0.034 RESID 78 (P): C 177.474 177.474 177.231 0.243 RESID 78 (P): CA 64.070 64.070 63.778 0.292 RESID 78 (P): CB 32.341 32.341 32.314 0.027 RESID 79 (S): N 116.156 116.156 112.670 3.486 RESID 79 (S): HA 4.516 4.516 4.486 0.030 RESID 79 (S): C 173.815 173.815 174.368 -0.553 RESID 79 (S): CA 59.325 59.325 58.737 0.588 RESID 79 (S): CB 63.859 63.859 63.568 0.291 RESID 79 (S): H 8.891 8.891 8.475 0.416 RESID 80 (E): N 122.460 122.460 120.925 1.535 RESID 80 (E): HA 5.007 5.007 4.755 0.252 RESID 80 (E): CA 53.408 53.408 53.710 -0.302 RESID 80 (E): CB 30.595 30.595 30.978 -0.383 RESID 80 (E): H 7.367 7.367 7.813 -0.446 RESID 81 (P): HA 4.481 4.481 4.568 -0.087 RESID 81 (P): C 177.067 177.067 175.929 1.138 RESID 81 (P): CA 63.751 63.751 63.027 0.724 RESID 81 (P): CB 32.526 32.526 32.365 0.161 RESID 82 (V): N 114.124 114.124 118.074 -3.950 RESID 82 (V): HA 5.595 5.595 5.046 0.549 RESID 82 (V): C 175.730 175.730 175.129 0.601 RESID 82 (V): CA 58.539 58.539 59.701 -1.162 RESID 82 (V): CB 36.666 36.666 35.185 1.481 RESID 82 (V): H 8.192 8.192 7.905 0.287 RESID 83 (V): N 117.870 117.870 119.334 -1.464 RESID 83 (V): HA 4.441 4.441 4.722 -0.281 RESID 83 (V): C 172.570 172.570 174.927 -2.357 RESID 83 (V): CA 59.813 59.813 59.774 0.039 RESID 83 (V): CB 35.576 35.576 35.040 0.536 RESID 83 (V): H 8.911 8.911 8.696 0.215 RESID 84 (T): N 120.137 120.137 116.875 3.262 RESID 84 (T): HA 4.783 4.783 4.892 -0.109 RESID 84 (T): C 175.257 175.257 174.196 1.061 RESID 84 (T): CA 61.934 61.934 61.577 0.357 RESID 84 (T): CB 68.748 68.748 69.826 -1.077 RESID 84 (T): H 8.228 8.228 8.124 0.104 RESID 85 (S): N 125.178 125.178 120.458 4.720 RESID 85 (S): HA 4.552 4.552 4.576 -0.024 RESID 85 (S): C 176.875 176.875 176.285 0.590 RESID 85 (S): CA 57.286 57.286 57.872 -0.586 RESID 85 (S): CB 66.744 66.744 64.539 2.205 RESID 85 (S): H 9.641 9.641 8.178 1.463 RESID 86 (Q): N 121.080 121.080 122.794 -1.714 RESID 86 (Q): HA 4.113 4.113 4.104 0.009 RESID 86 (Q): C 176.393 176.393 176.419 -0.026 RESID 86 (Q): CA 58.290 58.290 58.175 0.115 RESID 86 (Q): CB 28.443 28.443 28.127 0.316 RESID 86 (Q): H 9.379 9.379 8.799 0.580 RESID 87 (L): N 117.582 117.582 119.003 -1.421 RESID 87 (L): HA 4.290 4.290 4.300 -0.010 RESID 87 (L): C 175.023 175.023 177.216 -2.193 RESID 87 (L): CA 54.320 54.320 55.091 -0.771 RESID 87 (L): CB 44.277 44.277 41.913 2.364 RESID 87 (L): H 7.352 7.352 7.530 -0.178 RESID 88 (G): N 106.852 106.852 107.135 -0.283 RESID 88 (G): C 174.437 174.437 173.826 0.611 RESID 88 (G): CA 44.892 44.892 45.233 -0.341 RESID 88 (G): H 7.942 7.942 7.980 -0.038 RESID 89 (T): N 109.212 109.212 112.585 -3.373 RESID 89 (T): HA 4.520 4.520 4.423 0.097 RESID 89 (T): C 172.232 172.232 174.230 -1.998 RESID 89 (T): CA 58.639 58.639 60.577 -1.938 RESID 89 (T): CB 70.922 70.922 69.498 1.425 RESID 89 (T): H 7.086 7.086 7.532 -0.446 RESID 90 (I): N 121.192 121.192 126.375 -5.183 RESID 90 (I): HA 4.346 4.346 4.616 -0.270 RESID 90 (I): CA 60.578 60.578 60.171 0.407 RESID 90 (I): CB 38.022 38.022 36.760 1.262 RESID 90 (I): H 8.529 8.529 8.486 0.043 RESID 91 (N): N 123.832 123.832 124.534 -0.702 RESID 91 (N): HA 5.331 5.331 5.010 0.321 RESID 91 (N): C 175.606 175.606 173.760 1.846 RESID 91 (N): CA 50.679 50.679 51.518 -0.839 RESID 91 (N): CB 42.029 42.029 41.611 0.418 RESID 91 (N): H 8.813 8.813 8.544 0.269 RESID 92 (N): N 114.977 114.977 116.833 -1.856 RESID 92 (N): HA 5.730 5.730 5.214 0.516 RESID 92 (N): C 173.714 173.714 173.227 0.487 RESID 92 (N): CA 54.557 54.557 52.775 1.782 RESID 92 (N): CB 42.275 42.275 41.232 1.043 RESID 92 (N): H 8.693 8.693 8.731 -0.038 RESID 93 (L): N 120.049 120.049 123.937 -3.888 RESID 93 (L): HA 5.339 5.339 5.040 0.299 RESID 93 (L): C 175.937 175.937 175.039 0.898 RESID 93 (L): CA 53.394 53.394 54.206 -0.812 RESID 93 (L): CB 47.237 47.237 45.180 2.057 RESID 93 (L): H 7.589 7.589 8.119 -0.530 RESID 94 (I): N 124.644 124.644 126.263 -1.619 RESID 94 (I): HA 4.893 4.893 4.562 0.331 RESID 94 (I): C 172.070 172.070 173.593 -1.523 RESID 94 (I): CA 59.250 59.250 60.110 -0.860 RESID 94 (I): CB 42.095 42.095 42.208 -0.113 RESID 94 (I): H 9.266 9.266 9.221 0.045 RESID 95 (H): N 126.857 126.857 126.273 0.584 RESID 95 (H): HA 5.137 5.137 5.147 -0.010 RESID 95 (H): C 174.569 174.569 174.472 0.097 RESID 95 (H): CA 54.357 54.357 54.249 0.108 RESID 95 (H): CB 31.183 31.183 32.648 -1.465 RESID 95 (H): H 8.704 8.704 8.450 0.254 RESID 96 (V): N 128.553 128.553 123.683 4.870 RESID 96 (V): HA 4.149 4.149 4.338 -0.189 RESID 96 (V): C 175.533 175.533 175.184 0.349 RESID 96 (V): CA 62.493 62.493 61.183 1.310 RESID 96 (V): CB 32.371 32.371 33.189 -0.818 RESID 96 (V): H 9.101 9.101 8.680 0.421 RESID 97 (K): N 128.639 128.639 127.718 0.921 RESID 97 (K): HA 4.581 4.581 4.583 -0.002 RESID 97 (K): C 176.045 176.045 175.598 0.447 RESID 97 (K): CA 55.149 55.149 54.767 0.382 RESID 97 (K): CB 34.664 34.664 34.279 0.385 RESID 97 (K): H 8.715 8.715 8.534 0.181 RESID 98 (K): N 122.779 122.779 124.323 -1.544 RESID 98 (K): HA 4.150 4.150 4.290 -0.140 RESID 98 (K): C 176.953 176.953 177.273 -0.320 RESID 98 (K): CA 57.297 57.297 56.969 0.328 RESID 98 (K): CB 32.857 32.857 31.919 0.938 RESID 98 (K): H 8.736 8.736 8.640 0.096 RESID 99 (S): N 116.779 116.779 119.273 -2.494 RESID 99 (S): HA 4.378 4.378 4.520 -0.142 RESID 99 (S): C 174.365 174.365 174.861 -0.496 RESID 99 (S): CA 58.599 58.599 59.575 -0.976 RESID 99 (S): CB 63.763 63.763 63.666 0.097 RESID 99 (S): H 8.394 8.394 8.831 -0.437 RESID 100 (D): N 122.456 122.456 121.212 1.244 RESID 100 (D): HA 4.542 4.542 4.705 -0.163 RESID 100 (D): C 175.829 175.829 178.145 -2.316 RESID 100 (D): CA 54.888 54.888 55.541 -0.653 RESID 100 (D): CB 40.971 40.971 40.908 0.063 RESID 100 (D): H 8.289 8.289 8.242 0.047 RESID 101 (F): N 118.610 118.610 119.155 -0.545 RESID 101 (F): HA 4.605 4.605 4.247 0.358 RESID 101 (F): C 175.336 175.336 175.966 -0.630 RESID 101 (F): CA 57.475 57.475 60.276 -2.801 RESID 101 (F): CB 39.632 39.632 39.413 0.219 RESID 101 (F): H 7.920 7.920 8.127 -0.207 RESID 102 (E): N 122.036 122.036 117.423 4.613 RESID 102 (E): HA 4.210 4.210 4.218 -0.008 RESID 102 (E): CA 56.356 56.356 57.252 -0.895 RESID 102 (E): CB 30.629 30.629 29.329 1.300 RESID 102 (E): H 8.133 8.133 8.077 0.056 RESID 103 (V): N 120.634 120.634 121.754 -1.120 RESID 103 (V): HA 4.050 4.050 3.990 0.060 RESID 103 (V): CA 61.837 61.837 61.923 -0.086 RESID 103 (V): CB 33.191 33.191 31.570 1.621 RESID 103 (V): H 7.929 7.929 7.341 0.588 RESID 104 (F): N 124.373 124.373 127.158 -2.785 RESID 104 (F): HA 4.727 4.727 4.100 0.627 RESID 104 (F): C 174.547 174.547 176.450 -1.903 RESID 104 (F): CA 57.194 57.194 60.546 -3.352 RESID 104 (F): CB 39.987 39.987 39.470 0.517 RESID 104 (F): H 8.343 8.343 8.648 -0.305 N HA C CA CB H RESID 3 (M): -1.677 0.163 0.104 0.144 0.675 0.116 RESID 4 (G): -2.739 ----- 0.289 1.107 ----- -0.137 RESID 5 (I): 0.415 -0.205 -0.608 1.254 0.009 -0.321 RESID 6 (R): 0.449 -0.124 0.275 -0.199 -0.083 -0.163 RESID 7 (N): 4.373 -0.073 ----- 0.660 -1.557 0.213 RESID 8 (S): 0.517 -0.391 1.874 0.362 -0.319 -0.115 RESID 9 (D): 0.326 -0.052 1.423 0.256 -0.568 0.111 RESID 10 (S): -0.692 -0.258 0.930 0.186 0.145 -0.391 RESID 11 (V): 4.137 -0.340 1.111 0.727 -0.747 0.629 RESID 12 (K): 2.078 ----- ----- 0.459 0.570 -0.054 RESID 13 (P): ----- -0.043 0.727 0.531 0.075 ----- RESID 14 (T): 2.317 0.059 0.524 -0.565 0.834 -0.027 RESID 15 (Q): -1.036 -0.101 0.575 1.090 -0.735 0.262 RESID 16 (Q): 3.248 -0.179 -1.358 -0.131 0.486 -0.230 RESID 17 (A): 0.329 0.168 -0.983 -0.236 1.059 0.532 RESID 18 (R): -3.721 0.373 -0.777 -1.267 0.904 0.112 RESID 19 (P): ----- -0.022 -0.105 0.523 -0.015 ----- RESID 20 (T): 1.645 -0.253 -0.843 1.438 0.135 1.064 RESID 21 (V): -1.211 -0.229 0.586 0.852 -0.966 0.044 RESID 22 (I): 1.388 -0.138 -0.690 -0.548 -0.756 0.078 RESID 23 (R): 0.827 0.399 -0.950 -1.021 0.983 0.046 RESID 24 (W): -2.504 0.153 4.078 -0.636 -0.667 0.173 RESID 25 (S): 1.626 0.392 ----- 1.178 0.420 0.641 RESID 26 (E): ----- -0.073 0.316 -1.622 -1.374 ----- RESID 27 (G): 0.869 ----- -1.489 -0.187 ----- 0.052 RESID 28 (G): -1.332 ----- -1.823 -0.300 ----- 0.009 RESID 29 (K): 3.096 0.079 0.034 0.841 0.276 1.620 RESID 30 (E): 1.919 -0.275 -0.139 0.934 0.997 0.992 RESID 31 (V): 2.165 -0.315 -0.718 1.646 1.102 -0.387 RESID 32 (F): 1.002 -0.009 0.392 -0.818 0.569 0.257 RESID 33 (I): -2.269 0.213 -0.227 -0.218 1.327 0.774 RESID 34 (S): -2.812 -0.152 -1.129 -0.108 1.021 0.256 RESID 35 (G): -0.269 ----- -0.316 1.366 ----- -0.109 RESID 36 (S): -2.145 -0.813 0.499 -0.085 -1.137 1.015 RESID 37 (F): 0.097 0.015 -0.399 -1.451 -0.239 -0.721 RESID 38 (N): 3.030 0.236 1.977 -1.099 -2.844 -0.454 RESID 39 (N): -0.408 -0.108 -1.982 0.202 -0.140 0.434 RESID 40 (W): 0.302 0.043 1.425 -0.785 -1.756 0.315 RESID 41 (S): 0.157 -0.338 -0.300 0.894 -0.282 -0.269 RESID 42 (T): -6.297 0.215 0.734 -1.382 1.356 -1.124 RESID 43 (K): ----- 0.050 ----- 0.130 0.241 ----- RESID 44 (I): 2.465 0.275 ----- -0.716 2.046 1.425 RESID 45 (P): ----- -0.335 -0.168 0.694 -0.205 ----- RESID 46 (L): -3.349 0.183 ----- 1.395 0.427 -0.188 RESID 47 (I): -5.403 0.419 -0.186 -1.415 2.456 0.595 RESID 48 (K): -1.239 0.262 0.728 0.231 0.622 0.250 RESID 49 (S): 2.291 -0.140 -1.042 -0.450 -1.026 0.249 RESID 50 (H): ----- -0.365 ----- -0.244 -2.242 ----- RESID 51 (N): ----- -0.014 ----- -0.096 -0.869 ----- RESID 52 (D): 2.079 0.260 -0.237 0.148 0.401 0.332 RESID 53 (F): -1.076 0.574 -0.407 -1.876 1.545 0.111 RESID 54 (V): 5.019 -0.217 ----- 0.758 0.224 0.655 RESID 55 (A): ----- -0.160 -0.633 -0.689 -1.057 ----- RESID 56 (I): -4.545 0.215 0.077 -0.157 0.550 -0.319 RESID 57 (L): 1.524 0.107 -0.470 -0.544 1.422 0.438 RESID 58 (D): 4.820 -0.036 0.540 -0.203 -0.981 0.410 RESID 59 (L): 0.444 -0.158 -0.252 0.224 0.404 0.303 RESID 60 (P): ----- 0.307 -0.574 -2.864 0.148 ----- RESID 61 (E): 0.417 -0.577 1.270 1.066 -0.552 0.334 RESID 62 (G): -3.091 ----- -1.020 -2.146 ----- 0.275 RESID 63 (E): -4.716 -0.203 1.219 -0.359 -0.802 -0.216 RESID 64 (H): -1.407 -0.268 0.519 -0.210 1.147 -0.572 RESID 65 (Q): 1.573 0.439 0.390 -0.907 0.705 0.223 RESID 66 (Y): -0.051 0.281 -1.168 0.270 -0.049 -0.482 RESID 67 (K): 2.539 -0.428 -1.511 3.295 -1.239 0.853 RESID 68 (F): 2.227 0.493 -1.220 0.618 -1.002 -0.358 RESID 69 (F): 1.668 -0.374 0.713 0.230 -0.949 0.142 RESID 70 (V): 0.516 -0.349 -0.001 0.111 -0.806 0.414 RESID 71 (D): 0.847 0.130 -0.180 0.614 0.574 0.255 RESID 72 (G): -2.170 ----- -0.096 0.346 ----- -0.856 RESID 73 (Q): 0.440 0.177 -0.172 -0.050 -0.461 -0.256 RESID 74 (W): 1.820 0.465 -0.205 0.250 0.545 0.530 RESID 75 (V): 3.000 0.053 -1.877 1.200 0.656 1.450 RESID 76 (H): 1.626 0.288 -0.856 -0.096 0.549 -0.698 RESID 77 (D): -0.209 0.293 1.189 0.502 -0.130 1.887 RESID 78 (P): ----- -0.034 0.243 0.292 0.027 ----- RESID 79 (S): 3.486 0.030 -0.553 0.588 0.291 0.416 RESID 80 (E): 1.535 0.252 ----- -0.302 -0.383 -0.446 RESID 81 (P): ----- -0.087 1.138 0.724 0.161 ----- RESID 82 (V): -3.950 0.549 0.601 -1.162 1.481 0.287 RESID 83 (V): -1.464 -0.281 -2.357 0.039 0.536 0.215 RESID 84 (T): 3.262 -0.109 1.061 0.357 -1.077 0.104 RESID 85 (S): 4.720 -0.024 0.590 -0.586 2.205 1.463 RESID 86 (Q): -1.714 0.009 -0.026 0.115 0.316 0.580 RESID 87 (L): -1.421 -0.010 -2.193 -0.771 2.364 -0.178 RESID 88 (G): -0.283 ----- 0.611 -0.341 ----- -0.038 RESID 89 (T): -3.373 0.097 -1.998 -1.938 1.425 -0.446 RESID 90 (I): -5.183 -0.270 ----- 0.407 1.262 0.043 RESID 91 (N): -0.702 0.321 1.846 -0.839 0.418 0.269 RESID 92 (N): -1.856 0.516 0.487 1.782 1.043 -0.038 RESID 93 (L): -3.888 0.299 0.898 -0.812 2.057 -0.530 RESID 94 (I): -1.619 0.331 -1.523 -0.860 -0.113 0.045 RESID 95 (H): 0.584 -0.010 0.097 0.108 -1.465 0.254 RESID 96 (V): 4.870 -0.189 0.349 1.310 -0.818 0.421 RESID 97 (K): 0.921 -0.002 0.447 0.382 0.385 0.181 RESID 98 (K): -1.544 -0.140 -0.320 0.328 0.938 0.096 RESID 99 (S): -2.494 -0.142 -0.496 -0.976 0.097 -0.437 RESID 100 (D): 1.244 -0.163 -2.316 -0.653 0.063 0.047 RESID 101 (F): -0.545 0.358 -0.630 -2.801 0.219 -0.207 RESID 102 (E): 4.613 -0.008 ----- -0.895 1.300 0.056 RESID 103 (V): -1.120 0.060 ----- -0.086 1.621 0.588 RESID 104 (F): -2.785 0.627 -1.903 -3.352 0.517 -0.305 DATA CS_STAT_INFO N RMS: 2.616 ppm Count: 92 Average Difference: 0.001 +/- 2.630 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 108 Average Difference: 0.006 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 1.079 ppm Count: 90 Average Difference: 0.097 +/- 1.081 ppm DATA CS_STAT_INFO CA RMS: 1.018 ppm Count: 103 Average Difference: 0.055 +/- 1.021 ppm DATA CS_STAT_INFO CB RMS: 1.013 ppm Count: 96 Average Difference: -0.157 +/- 1.006 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 92 Average Difference: -0.150 +/- 0.547 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): N 116.886 116.886 129.918 -13.032 RESID 2 (A): HA 4.355 4.355 4.915 -0.560 RESID 2 (A): C 177.706 177.706 176.646 1.060 RESID 2 (A): CA 52.606 52.606 51.962 0.644 RESID 2 (A): CB 19.392 19.392 19.074 0.318 RESID 2 (A): H 7.160 7.160 8.415 -1.255 RESID 3 (M): N 119.671 119.671 121.081 -1.410 RESID 3 (M): HA 4.477 4.477 4.869 -0.392 RESID 3 (M): C 176.670 176.670 176.554 0.116 RESID 3 (M): CA 55.587 55.587 54.846 0.741 RESID 3 (M): CB 32.898 32.898 34.241 -1.343 RESID 3 (M): H 8.525 8.525 8.402 0.123 RESID 4 (G): N 110.196 110.196 109.298 0.898 RESID 4 (G): C 173.834 173.834 174.043 -0.209 RESID 4 (G): CA 45.322 45.322 44.729 0.593 RESID 4 (G): H 8.395 8.395 8.541 -0.146 RESID 5 (I): N 120.204 120.204 124.915 -4.711 RESID 5 (I): HA 4.185 4.185 4.308 -0.123 RESID 5 (I): C 176.241 176.241 175.303 0.938 RESID 5 (I): CA 61.105 61.105 61.142 -0.038 RESID 5 (I): CB 38.877 38.877 38.282 0.595 RESID 5 (I): H 7.986 7.986 8.487 -0.501 RESID 6 (R): N 125.289 125.289 126.609 -1.320 RESID 6 (R): HA 4.371 4.371 4.664 -0.293 RESID 6 (R): C 175.963 175.963 176.458 -0.495 RESID 6 (R): CA 55.901 55.901 55.067 0.834 RESID 6 (R): CB 30.913 30.913 29.875 1.038 RESID 6 (R): H 8.464 8.464 8.666 -0.202 RESID 7 (N): N 120.955 120.955 118.650 2.305 RESID 7 (N): HA 4.702 4.702 4.489 0.213 RESID 7 (N): CA 53.489 53.489 54.534 -1.045 RESID 7 (N): CB 38.921 38.921 38.050 0.871 RESID 7 (N): H 8.552 8.552 8.348 0.204 RESID 8 (S): N 116.049 116.049 115.975 0.074 RESID 8 (S): HA 4.418 4.418 4.453 -0.035 RESID 8 (S): C 174.411 174.411 174.257 0.154 RESID 8 (S): CA 58.729 58.729 57.749 0.980 RESID 8 (S): CB 63.748 63.748 64.077 -0.329 RESID 8 (S): H 8.369 8.369 7.617 0.752 RESID 9 (D): N 122.115 122.115 119.342 2.773 RESID 9 (D): HA 4.631 4.631 4.522 0.109 RESID 9 (D): C 176.309 176.309 175.585 0.724 RESID 9 (D): CA 54.633 54.633 54.461 0.172 RESID 9 (D): CB 41.099 41.099 41.399 -0.300 RESID 9 (D): H 8.336 8.336 8.395 -0.059 RESID 10 (S): N 115.473 115.473 112.652 2.821 RESID 10 (S): HA 4.427 4.427 4.477 -0.050 RESID 10 (S): C 174.344 174.344 174.391 -0.047 RESID 10 (S): CA 58.568 58.568 57.456 1.113 RESID 10 (S): CB 63.894 63.894 64.852 -0.958 RESID 10 (S): H 8.140 8.140 8.141 -0.001 RESID 11 (V): N 121.765 121.765 117.417 4.348 RESID 11 (V): HA 4.111 4.111 4.358 -0.247 RESID 11 (V): C 175.840 175.840 175.111 0.729 RESID 11 (V): CA 62.225 62.225 61.763 0.462 RESID 11 (V): CB 32.578 32.578 30.403 2.175 RESID 11 (V): H 8.044 8.044 8.374 -0.330 RESID 12 (K): N 126.665 126.665 124.454 2.211 RESID 12 (K): CA 54.152 54.152 55.179 -1.027 RESID 12 (K): CB 32.576 32.576 32.507 0.070 RESID 12 (K): H 8.357 8.357 7.855 0.502 RESID 13 (P): HA 4.487 4.487 4.551 -0.064 RESID 13 (P): C 177.048 177.048 176.459 0.589 RESID 13 (P): CA 63.143 63.143 62.559 0.584 RESID 13 (P): CB 32.185 32.185 31.952 0.233 RESID 14 (T): N 114.592 114.592 111.059 3.533 RESID 14 (T): HA 4.280 4.280 4.206 0.074 RESID 14 (T): C 174.490 174.490 174.408 0.082 RESID 14 (T): CA 62.033 62.033 62.879 -0.846 RESID 14 (T): CB 69.818 69.818 69.033 0.785 RESID 14 (T): H 8.235 8.235 8.225 0.010 RESID 15 (Q): N 122.606 122.606 118.051 4.555 RESID 15 (Q): HA 4.370 4.370 4.519 -0.149 RESID 15 (Q): C 175.455 175.455 175.572 -0.117 RESID 15 (Q): CA 55.624 55.624 55.093 0.531 RESID 15 (Q): CB 29.713 29.713 31.040 -1.327 RESID 15 (Q): H 8.382 8.382 8.314 0.068 RESID 16 (Q): N 122.140 122.140 118.415 3.725 RESID 16 (Q): HA 4.287 4.287 4.234 0.053 RESID 16 (Q): C 175.106 175.106 176.086 -0.980 RESID 16 (Q): CA 55.628 55.628 56.336 -0.708 RESID 16 (Q): CB 29.783 29.783 28.858 0.925 RESID 16 (Q): H 8.454 8.454 8.581 -0.127 RESID 17 (A): N 125.456 125.456 123.268 2.188 RESID 17 (A): HA 4.323 4.323 4.126 0.197 RESID 17 (A): C 176.727 176.727 177.538 -0.811 RESID 17 (A): CA 51.835 51.835 52.167 -0.332 RESID 17 (A): CB 19.883 19.883 18.653 1.230 RESID 17 (A): H 8.330 8.330 7.778 0.552 RESID 18 (R): N 122.051 122.051 125.908 -3.857 RESID 18 (R): HA 4.648 4.648 4.278 0.370 RESID 18 (R): C 174.137 174.137 174.912 -0.775 RESID 18 (R): CA 53.331 53.331 54.552 -1.221 RESID 18 (R): CB 30.829 30.829 29.879 0.950 RESID 18 (R): H 8.547 8.547 8.408 0.139 RESID 19 (P): HA 4.612 4.612 4.570 0.042 RESID 19 (P): C 176.168 176.168 176.247 -0.079 RESID 19 (P): CA 63.182 63.182 62.610 0.572 RESID 19 (P): CB 32.172 32.172 32.362 -0.190 RESID 20 (T): N 121.618 121.618 119.423 2.195 RESID 20 (T): HA 4.236 4.236 4.511 -0.275 RESID 20 (T): C 172.353 172.353 173.141 -0.788 RESID 20 (T): CA 63.190 63.190 61.352 1.838 RESID 20 (T): CB 71.081 71.081 70.808 0.273 RESID 20 (T): H 9.060 9.060 7.962 1.098 RESID 21 (V): N 127.181 127.181 128.342 -1.161 RESID 21 (V): HA 4.594 4.594 4.881 -0.287 RESID 21 (V): C 175.430 175.430 174.891 0.539 RESID 21 (V): CA 61.641 61.641 60.856 0.785 RESID 21 (V): CB 32.330 32.330 33.258 -0.927 RESID 21 (V): H 8.549 8.549 8.566 -0.017 RESID 22 (I): N 130.361 130.361 129.282 1.079 RESID 22 (I): HA 4.301 4.301 4.479 -0.178 RESID 22 (I): C 173.845 173.845 174.509 -0.664 RESID 22 (I): CA 59.654 59.654 60.221 -0.567 RESID 22 (I): CB 39.797 39.797 40.395 -0.598 RESID 22 (I): H 8.901 8.901 9.081 -0.180 RESID 23 (R): N 125.867 125.867 127.191 -1.324 RESID 23 (R): HA 5.490 5.490 5.052 0.438 RESID 23 (R): C 174.214 174.214 175.120 -0.906 RESID 23 (R): CA 54.176 54.176 55.138 -0.962 RESID 23 (R): CB 34.569 34.569 33.316 1.253 RESID 23 (R): H 8.679 8.679 8.687 -0.008 RESID 24 (W): N 123.202 123.202 126.556 -3.354 RESID 24 (W): HA 4.817 4.817 4.744 0.073 RESID 24 (W): C 177.268 177.268 173.619 3.649 RESID 24 (W): CA 55.975 55.975 56.624 -0.649 RESID 24 (W): CB 32.275 32.275 32.782 -0.507 RESID 24 (W): H 9.130 9.130 9.181 -0.051 RESID 25 (S): N 123.632 123.632 121.992 1.640 RESID 25 (S): HA 4.844 4.844 4.381 0.463 RESID 25 (S): CA 58.551 58.551 57.305 1.246 RESID 25 (S): CB 64.237 64.237 63.707 0.530 RESID 25 (S): H 8.828 8.828 7.967 0.861 RESID 26 (E): HA 4.157 4.157 4.252 -0.095 RESID 26 (E): C 175.937 175.937 175.637 0.300 RESID 26 (E): CA 55.392 55.392 56.998 -1.606 RESID 26 (E): CB 29.303 29.303 30.852 -1.549 RESID 27 (G): N 109.252 109.252 108.382 0.870 RESID 27 (G): C 173.366 173.366 174.582 -1.216 RESID 27 (G): CA 44.659 44.659 44.940 -0.281 RESID 27 (G): H 8.425 8.425 8.393 0.032 RESID 28 (G): N 106.555 106.555 105.382 1.173 RESID 28 (G): C 172.508 172.508 173.907 -1.399 RESID 28 (G): CA 43.733 43.733 44.266 -0.533 RESID 28 (G): H 7.939 7.939 8.016 -0.077 RESID 29 (K): N 120.690 120.690 119.496 1.194 RESID 29 (K): HA 4.640 4.640 4.459 0.181 RESID 29 (K): C 177.163 177.163 177.280 -0.117 RESID 29 (K): CA 58.066 58.066 58.111 -0.045 RESID 29 (K): CB 33.892 33.892 33.357 0.535 RESID 29 (K): H 10.041 10.041 8.534 1.507 RESID 30 (E): N 121.716 121.716 120.357 1.359 RESID 30 (E): HA 4.217 4.217 4.417 -0.200 RESID 30 (E): C 173.549 173.549 174.090 -0.541 RESID 30 (E): CA 56.010 56.010 55.466 0.544 RESID 30 (E): CB 32.345 32.345 31.379 0.966 RESID 30 (E): H 8.921 8.921 7.913 1.008 RESID 31 (V): N 124.290 124.290 123.286 1.004 RESID 31 (V): HA 4.465 4.465 4.785 -0.320 RESID 31 (V): C 173.517 173.517 174.470 -0.953 RESID 31 (V): CA 61.509 61.509 60.578 0.931 RESID 31 (V): CB 35.184 35.184 33.220 1.964 RESID 31 (V): H 7.643 7.643 8.195 -0.552 RESID 32 (F): N 124.288 124.288 125.488 -1.200 RESID 32 (F): HA 5.579 5.579 5.386 0.193 RESID 32 (F): C 174.810 174.810 174.470 0.340 RESID 32 (F): CA 55.239 55.239 56.034 -0.795 RESID 32 (F): CB 44.416 44.416 43.980 0.436 RESID 32 (F): H 8.907 8.907 9.051 -0.144 RESID 33 (I): N 116.983 116.983 119.089 -2.106 RESID 33 (I): HA 5.442 5.442 4.935 0.507 RESID 33 (I): C 173.651 173.651 173.618 0.033 RESID 33 (I): CA 59.494 59.494 59.896 -0.402 RESID 33 (I): CB 43.358 43.358 41.757 1.601 RESID 33 (I): H 9.335 9.335 8.399 0.936 RESID 34 (S): N 117.312 117.312 121.277 -3.965 RESID 34 (S): HA 4.461 4.461 4.980 -0.519 RESID 34 (S): C 170.874 170.874 172.323 -1.449 RESID 34 (S): CA 57.403 57.403 56.709 0.694 RESID 34 (S): CB 66.630 66.630 65.549 1.081 RESID 34 (S): H 8.524 8.524 8.043 0.481 RESID 35 (G): N 107.585 107.585 108.357 -0.772 RESID 35 (G): C 171.975 171.975 171.993 -0.018 RESID 35 (G): CA 45.359 45.359 43.788 1.571 RESID 35 (G): H 7.079 7.079 8.315 -1.236 RESID 36 (S): N 114.672 114.672 116.993 -2.321 RESID 36 (S): HA 3.499 3.499 4.389 -0.890 RESID 36 (S): C 177.350 177.350 176.871 0.479 RESID 36 (S): CA 60.910 60.910 61.184 -0.274 RESID 36 (S): CB 62.439 62.439 63.631 -1.192 RESID 36 (S): H 8.875 8.875 7.915 0.960 RESID 37 (F): N 118.700 118.700 117.640 1.060 RESID 37 (F): HA 4.476 4.476 4.383 0.093 RESID 37 (F): C 175.122 175.122 175.412 -0.290 RESID 37 (F): CA 56.991 56.991 58.753 -1.762 RESID 37 (F): CB 38.121 38.121 38.190 -0.069 RESID 37 (F): H 6.555 6.555 7.212 -0.657 RESID 38 (N): N 120.200 120.200 115.557 4.643 RESID 38 (N): HA 4.989 4.989 4.675 0.314 RESID 38 (N): C 176.279 176.279 174.718 1.561 RESID 38 (N): CA 51.275 51.275 52.031 -0.756 RESID 38 (N): CB 37.258 37.258 40.261 -3.002 RESID 38 (N): H 6.515 6.515 6.836 -0.321 RESID 39 (N): N 117.638 117.638 119.009 -1.371 RESID 39 (N): HA 4.354 4.354 4.484 -0.130 RESID 39 (N): C 173.003 173.003 174.813 -1.810 RESID 39 (N): CA 54.843 54.843 54.816 0.027 RESID 39 (N): CB 37.196 37.196 37.406 -0.210 RESID 39 (N): H 7.890 7.890 7.553 0.337 RESID 40 (W): N 114.019 114.019 113.291 0.728 RESID 40 (W): HA 4.188 4.188 4.085 0.103 RESID 40 (W): C 177.846 177.846 176.207 1.639 RESID 40 (W): CA 57.367 57.367 57.947 -0.580 RESID 40 (W): CB 24.803 24.803 25.935 -1.132 RESID 40 (W): H 8.359 8.359 8.077 0.282 RESID 41 (S): N 114.771 114.771 114.275 0.496 RESID 41 (S): HA 4.101 4.101 4.475 -0.374 RESID 41 (S): C 174.912 174.912 175.021 -0.109 RESID 41 (S): CA 61.121 61.121 60.520 0.601 RESID 41 (S): CB 64.278 64.278 64.653 -0.375 RESID 41 (S): H 7.723 7.723 7.909 -0.186 RESID 42 (T): N 110.598 110.598 115.403 -4.805 RESID 42 (T): HA 4.619 4.619 4.486 0.133 RESID 42 (T): C 173.710 173.710 173.681 0.029 RESID 42 (T): CA 59.875 59.875 60.785 -0.910 RESID 42 (T): CB 71.080 71.080 69.918 1.162 RESID 42 (T): H 7.033 7.033 7.940 -0.907 RESID 43 (K): HA 4.798 4.798 4.447 0.351 RESID 43 (K): CA 55.182 55.182 56.067 -0.885 RESID 43 (K): CB 33.180 33.180 32.884 0.296 RESID 44 (I): N 128.159 128.159 127.044 1.115 RESID 44 (I): HA 4.665 4.665 4.323 0.342 RESID 44 (I): CA 58.649 58.649 59.042 -0.393 RESID 44 (I): CB 40.546 40.546 38.008 2.538 RESID 44 (I): H 9.723 9.723 8.334 1.389 RESID 45 (P): HA 4.326 4.326 4.472 -0.146 RESID 45 (P): C 176.008 176.008 176.114 -0.106 RESID 45 (P): CA 63.150 63.150 62.367 0.783 RESID 45 (P): CB 32.071 32.071 32.279 -0.208 RESID 46 (L): N 122.618 122.618 125.765 -3.147 RESID 46 (L): HA 4.524 4.524 4.311 0.213 RESID 46 (L): CA 55.779 55.779 54.474 1.305 RESID 46 (L): CB 42.887 42.887 42.414 0.473 RESID 46 (L): H 8.210 8.210 8.414 -0.204 RESID 47 (I): N 119.997 119.997 125.641 -5.644 RESID 47 (I): HA 4.386 4.386 4.020 0.366 RESID 47 (I): C 175.817 175.817 176.071 -0.254 RESID 47 (I): CA 59.462 59.462 60.816 -1.354 RESID 47 (I): CB 39.566 39.566 37.467 2.099 RESID 47 (I): H 8.719 8.719 8.159 0.560 RESID 48 (K): N 127.735 127.735 129.010 -1.275 RESID 48 (K): HA 3.938 3.938 3.757 0.181 RESID 48 (K): C 176.291 176.291 175.578 0.713 RESID 48 (K): CA 56.688 56.688 56.276 0.412 RESID 48 (K): CB 32.749 32.749 32.194 0.555 RESID 48 (K): H 8.656 8.656 8.505 0.151 RESID 49 (S): N 122.161 122.161 119.870 2.291 RESID 49 (S): HA 4.395 4.395 4.502 -0.107 RESID 49 (S): C 173.923 173.923 174.768 -0.845 RESID 49 (S): CA 56.646 56.646 57.122 -0.476 RESID 49 (S): CB 63.123 63.123 64.152 -1.029 RESID 49 (S): H 8.629 8.629 8.393 0.236 RESID 50 (H): HA 4.065 4.065 4.446 -0.381 RESID 50 (H): CA 58.070 58.070 58.242 -0.172 RESID 50 (H): CB 27.571 27.571 29.809 -2.238 RESID 51 (N): HA 4.731 4.731 4.660 0.071 RESID 51 (N): CA 53.837 53.837 53.399 0.438 RESID 51 (N): CB 39.159 39.159 40.162 -1.003 RESID 52 (D): N 119.232 119.232 118.152 1.080 RESID 52 (D): HA 4.982 4.982 4.692 0.290 RESID 52 (D): C 174.161 174.161 174.293 -0.132 RESID 52 (D): CA 53.613 53.613 53.475 0.138 RESID 52 (D): CB 43.595 43.595 43.456 0.139 RESID 52 (D): H 8.011 8.011 7.652 0.359 RESID 53 (F): N 118.122 118.122 119.027 -0.905 RESID 53 (F): HA 5.186 5.186 4.796 0.390 RESID 53 (F): C 175.296 175.296 175.833 -0.537 RESID 53 (F): CA 57.446 57.446 59.131 -1.685 RESID 53 (F): CB 41.963 41.963 40.389 1.574 RESID 53 (F): H 8.516 8.516 8.455 0.061 RESID 54 (V): N 118.602 118.602 115.439 3.163 RESID 54 (V): HA 5.337 5.337 5.362 -0.025 RESID 54 (V): CA 60.386 60.386 60.196 0.190 RESID 54 (V): CB 36.684 36.684 36.201 0.483 RESID 54 (V): H 9.350 9.350 8.962 0.388 RESID 55 (A): HA 4.728 4.728 4.919 -0.191 RESID 55 (A): C 174.798 174.798 175.438 -0.640 RESID 55 (A): CA 50.792 50.792 50.979 -0.187 RESID 55 (A): CB 21.382 21.382 22.453 -1.071 RESID 56 (I): N 121.147 121.147 124.399 -3.252 RESID 56 (I): HA 4.543 4.543 4.348 0.195 RESID 56 (I): C 175.528 175.528 175.662 -0.134 RESID 56 (I): CA 60.901 60.901 60.574 0.327 RESID 56 (I): CB 38.343 38.343 37.830 0.513 RESID 56 (I): H 8.218 8.218 8.534 -0.316 RESID 57 (L): N 127.262 127.262 128.107 -0.845 RESID 57 (L): HA 4.529 4.529 4.553 -0.024 RESID 57 (L): C 175.136 175.136 176.039 -0.903 RESID 57 (L): CA 52.714 52.714 53.454 -0.740 RESID 57 (L): CB 45.291 45.291 43.924 1.367 RESID 57 (L): H 8.808 8.808 8.832 -0.024 RESID 58 (D): N 124.321 124.321 119.472 4.849 RESID 58 (D): HA 4.650 4.650 4.716 -0.066 RESID 58 (D): C 174.919 174.919 174.397 0.522 RESID 58 (D): CA 52.987 52.987 53.097 -0.110 RESID 58 (D): CB 39.673 39.673 40.526 -0.854 RESID 58 (D): H 8.593 8.593 8.228 0.365 RESID 59 (L): N 123.969 123.969 123.415 0.554 RESID 59 (L): HA 4.572 4.572 4.705 -0.133 RESID 59 (L): C 175.046 175.046 175.268 -0.222 RESID 59 (L): CA 50.964 50.964 50.673 0.291 RESID 59 (L): CB 42.953 42.953 42.535 0.418 RESID 59 (L): H 7.685 7.685 7.375 0.310 RESID 60 (P): HA 4.628 4.628 4.287 0.341 RESID 60 (P): C 175.565 175.565 176.117 -0.552 RESID 60 (P): CA 61.577 61.577 64.466 -2.889 RESID 60 (P): CB 32.705 32.705 32.540 0.165 RESID 61 (E): N 119.228 119.228 118.462 0.766 RESID 61 (E): HA 3.887 3.887 4.424 -0.537 RESID 61 (E): C 176.144 176.144 174.656 1.488 RESID 61 (E): CA 57.488 57.488 56.422 1.066 RESID 61 (E): CB 30.276 30.276 30.360 -0.084 RESID 61 (E): H 8.507 8.507 7.970 0.537 RESID 62 (G): N 111.560 111.560 114.505 -2.945 RESID 62 (G): C 171.300 171.300 171.941 -0.641 RESID 62 (G): CA 43.532 43.532 45.754 -2.222 RESID 62 (G): H 8.831 8.831 8.158 0.673 RESID 63 (E): N 119.060 119.060 123.002 -3.942 RESID 63 (E): HA 4.857 4.857 4.964 -0.107 RESID 63 (E): C 175.572 175.572 174.732 0.840 RESID 63 (E): CA 54.917 54.917 55.030 -0.113 RESID 63 (E): CB 31.372 31.372 32.083 -0.711 RESID 63 (E): H 8.015 8.015 8.223 -0.208 RESID 64 (H): N 121.537 121.537 122.564 -1.027 RESID 64 (H): HA 4.852 4.852 4.920 -0.068 RESID 64 (H): C 174.629 174.629 173.615 1.014 RESID 64 (H): CA 55.046 55.046 54.752 0.294 RESID 64 (H): CB 34.139 34.139 33.632 0.507 RESID 64 (H): H 8.832 8.832 9.638 -0.806 RESID 65 (Q): N 121.618 121.618 119.884 1.734 RESID 65 (Q): HA 5.705 5.705 5.004 0.701 RESID 65 (Q): C 176.317 176.317 175.946 0.371 RESID 65 (Q): CA 53.957 53.957 55.477 -1.520 RESID 65 (Q): CB 32.362 32.362 31.313 1.049 RESID 65 (Q): H 8.684 8.684 8.913 -0.229 RESID 66 (Y): N 116.465 116.465 116.716 -0.251 RESID 66 (Y): HA 5.317 5.317 5.153 0.164 RESID 66 (Y): C 171.716 171.716 172.639 -0.923 RESID 66 (Y): CA 56.868 56.868 56.456 0.412 RESID 66 (Y): CB 41.007 41.007 41.193 -0.186 RESID 66 (Y): H 8.943 8.943 9.420 -0.477 RESID 67 (K): N 119.934 119.934 115.750 4.184 RESID 67 (K): HA 4.524 4.524 4.978 -0.454 RESID 67 (K): C 173.050 173.050 174.380 -1.330 RESID 67 (K): CA 57.695 57.695 54.439 3.256 RESID 67 (K): CB 36.637 36.637 36.186 0.451 RESID 67 (K): H 9.087 9.087 8.324 0.763 RESID 68 (F): N 120.459 120.459 117.421 3.038 RESID 68 (F): HA 5.512 5.512 5.014 0.498 RESID 68 (F): C 173.807 173.807 174.521 -0.714 RESID 68 (F): CA 57.137 57.137 56.709 0.428 RESID 68 (F): CB 40.781 40.781 42.705 -1.924 RESID 68 (F): H 7.962 7.962 8.030 -0.068 RESID 69 (F): N 125.179 125.179 123.205 1.974 RESID 69 (F): HA 4.716 4.716 5.082 -0.366 RESID 69 (F): C 174.473 174.473 173.431 1.042 RESID 69 (F): CA 56.297 56.297 56.109 0.188 RESID 69 (F): CB 40.746 40.746 41.950 -1.204 RESID 69 (F): H 8.836 8.836 8.503 0.333 RESID 70 (V): N 127.072 127.072 126.316 0.756 RESID 70 (V): HA 4.389 4.389 4.908 -0.519 RESID 70 (V): C 175.646 175.646 176.076 -0.430 RESID 70 (V): CA 60.703 60.703 59.025 1.678 RESID 70 (V): CB 33.685 33.685 33.380 0.305 RESID 70 (V): H 8.750 8.750 7.955 0.795 RESID 71 (D): N 129.004 129.004 126.853 2.151 RESID 71 (D): HA 4.281 4.281 4.251 0.030 RESID 71 (D): C 176.141 176.141 176.176 -0.035 RESID 71 (D): CA 55.751 55.751 55.597 0.154 RESID 71 (D): CB 39.670 39.670 38.969 0.701 RESID 71 (D): H 8.968 8.968 8.754 0.214 RESID 72 (G): N 100.892 100.892 103.939 -3.047 RESID 72 (G): C 173.156 173.156 173.680 -0.524 RESID 72 (G): CA 45.467 45.467 45.467 0.000 RESID 72 (G): H 7.532 7.532 8.344 -0.812 RESID 73 (Q): N 117.670 117.670 116.933 0.737 RESID 73 (Q): HA 4.521 4.521 4.558 -0.037 RESID 73 (Q): C 174.015 174.015 174.471 -0.456 RESID 73 (Q): CA 53.315 53.315 53.485 -0.170 RESID 73 (Q): CB 31.897 31.897 32.055 -0.158 RESID 73 (Q): H 6.972 6.972 7.241 -0.269 RESID 74 (W): N 124.138 124.138 121.265 2.873 RESID 74 (W): HA 5.693 5.693 5.166 0.527 RESID 74 (W): C 177.147 177.147 177.114 0.033 RESID 74 (W): CA 57.020 57.020 56.547 0.473 RESID 74 (W): CB 30.432 30.432 30.145 0.286 RESID 74 (W): H 8.989 8.989 8.506 0.483 RESID 75 (V): N 123.056 123.056 120.199 2.857 RESID 75 (V): HA 4.940 4.940 4.918 0.022 RESID 75 (V): C 172.513 172.513 174.310 -1.797 RESID 75 (V): CA 61.024 61.024 59.777 1.247 RESID 75 (V): CB 36.364 36.364 35.661 0.703 RESID 75 (V): H 9.824 9.824 8.341 1.483 RESID 76 (H): N 120.174 120.174 118.896 1.278 RESID 76 (H): HA 5.581 5.581 5.251 0.330 RESID 76 (H): C 173.141 173.141 174.116 -0.975 RESID 76 (H): CA 54.214 54.214 53.586 0.628 RESID 76 (H): CB 32.942 32.942 32.807 0.135 RESID 76 (H): H 7.732 7.732 8.373 -0.641 RESID 77 (D): N 121.468 121.468 119.646 1.822 RESID 77 (D): HA 5.148 5.148 4.962 0.186 RESID 77 (D): C 177.178 177.178 175.591 1.587 RESID 77 (D): CA 50.586 50.586 50.835 -0.249 RESID 77 (D): CB 42.265 42.265 42.017 0.248 RESID 77 (D): H 10.724 10.724 8.624 2.100 RESID 78 (P): HA 4.561 4.561 4.498 0.063 RESID 78 (P): C 177.474 177.474 177.280 0.194 RESID 78 (P): CA 64.070 64.070 64.100 -0.030 RESID 78 (P): CB 32.341 32.341 32.344 -0.003 RESID 79 (S): N 116.156 116.156 114.328 1.828 RESID 79 (S): HA 4.516 4.516 4.496 0.020 RESID 79 (S): C 173.815 173.815 175.057 -1.242 RESID 79 (S): CA 59.325 59.325 59.288 0.037 RESID 79 (S): CB 63.859 63.859 63.622 0.237 RESID 79 (S): H 8.891 8.891 8.330 0.561 RESID 80 (E): N 122.460 122.460 120.717 1.743 RESID 80 (E): HA 5.007 5.007 4.691 0.316 RESID 80 (E): CA 53.408 53.408 53.392 0.015 RESID 80 (E): CB 30.595 30.595 30.839 -0.244 RESID 80 (E): H 7.367 7.367 7.853 -0.486 RESID 81 (P): HA 4.481 4.481 4.565 -0.084 RESID 81 (P): C 177.067 177.067 176.000 1.067 RESID 81 (P): CA 63.751 63.751 63.104 0.647 RESID 81 (P): CB 32.526 32.526 32.309 0.216 RESID 82 (V): N 114.124 114.124 117.415 -3.291 RESID 82 (V): HA 5.595 5.595 5.058 0.537 RESID 82 (V): C 175.730 175.730 174.855 0.875 RESID 82 (V): CA 58.539 58.539 59.128 -0.589 RESID 82 (V): CB 36.666 36.666 35.161 1.505 RESID 82 (V): H 8.192 8.192 8.029 0.163 RESID 83 (V): N 117.870 117.870 119.498 -1.628 RESID 83 (V): HA 4.441 4.441 4.749 -0.308 RESID 83 (V): C 172.570 172.570 174.682 -2.112 RESID 83 (V): CA 59.813 59.813 59.401 0.412 RESID 83 (V): CB 35.576 35.576 35.354 0.222 RESID 83 (V): H 8.911 8.911 8.732 0.179 RESID 84 (T): N 120.137 120.137 116.635 3.502 RESID 84 (T): HA 4.783 4.783 4.702 0.081 RESID 84 (T): C 175.257 175.257 174.352 0.905 RESID 84 (T): CA 61.934 61.934 61.430 0.504 RESID 84 (T): CB 68.748 68.748 69.764 -1.016 RESID 84 (T): H 8.228 8.228 8.077 0.151 RESID 85 (S): N 125.178 125.178 120.685 4.493 RESID 85 (S): HA 4.552 4.552 4.530 0.022 RESID 85 (S): C 176.875 176.875 176.283 0.592 RESID 85 (S): CA 57.286 57.286 58.088 -0.802 RESID 85 (S): CB 66.744 66.744 64.318 2.426 RESID 85 (S): H 9.641 9.641 8.220 1.421 RESID 86 (Q): N 121.080 121.080 121.109 -0.029 RESID 86 (Q): HA 4.113 4.113 4.139 -0.026 RESID 86 (Q): C 176.393 176.393 176.822 -0.429 RESID 86 (Q): CA 58.290 58.290 58.246 0.044 RESID 86 (Q): CB 28.443 28.443 28.283 0.160 RESID 86 (Q): H 9.379 9.379 8.825 0.554 RESID 87 (L): N 117.582 117.582 118.686 -1.104 RESID 87 (L): HA 4.290 4.290 4.256 0.034 RESID 87 (L): C 175.023 175.023 177.052 -2.029 RESID 87 (L): CA 54.320 54.320 55.041 -0.721 RESID 87 (L): CB 44.277 44.277 42.577 1.700 RESID 87 (L): H 7.352 7.352 7.639 -0.287 RESID 88 (G): N 106.852 106.852 105.911 0.941 RESID 88 (G): C 174.437 174.437 173.538 0.899 RESID 88 (G): CA 44.892 44.892 44.930 -0.038 RESID 88 (G): H 7.942 7.942 7.500 0.442 RESID 89 (T): N 109.212 109.212 111.896 -2.684 RESID 89 (T): HA 4.520 4.520 4.541 -0.021 RESID 89 (T): C 172.232 172.232 174.634 -2.402 RESID 89 (T): CA 58.639 58.639 60.057 -1.418 RESID 89 (T): CB 70.922 70.922 69.942 0.980 RESID 89 (T): H 7.086 7.086 7.440 -0.354 RESID 90 (I): N 121.192 121.192 125.604 -4.412 RESID 90 (I): HA 4.346 4.346 4.512 -0.166 RESID 90 (I): CA 60.578 60.578 60.562 0.016 RESID 90 (I): CB 38.022 38.022 36.781 1.241 RESID 90 (I): H 8.529 8.529 8.588 -0.059 RESID 91 (N): N 123.832 123.832 124.336 -0.504 RESID 91 (N): HA 5.331 5.331 5.063 0.268 RESID 91 (N): C 175.606 175.606 173.735 1.871 RESID 91 (N): CA 50.679 50.679 51.616 -0.937 RESID 91 (N): CB 42.029 42.029 42.852 -0.824 RESID 91 (N): H 8.813 8.813 8.911 -0.098 RESID 92 (N): N 114.977 114.977 117.127 -2.150 RESID 92 (N): HA 5.730 5.730 5.165 0.565 RESID 92 (N): C 173.714 173.714 173.155 0.559 RESID 92 (N): CA 54.557 54.557 52.844 1.713 RESID 92 (N): CB 42.275 42.275 41.268 1.007 RESID 92 (N): H 8.693 8.693 8.665 0.028 RESID 93 (L): N 120.049 120.049 124.047 -3.998 RESID 93 (L): HA 5.339 5.339 5.085 0.254 RESID 93 (L): C 175.937 175.937 175.099 0.838 RESID 93 (L): CA 53.394 53.394 54.223 -0.829 RESID 93 (L): CB 47.237 47.237 44.971 2.266 RESID 93 (L): H 7.589 7.589 8.234 -0.645 RESID 94 (I): N 124.644 124.644 127.025 -2.381 RESID 94 (I): HA 4.893 4.893 4.556 0.337 RESID 94 (I): C 172.070 172.070 173.740 -1.670 RESID 94 (I): CA 59.250 59.250 59.493 -0.243 RESID 94 (I): CB 42.095 42.095 42.166 -0.071 RESID 94 (I): H 9.266 9.266 9.236 0.029 RESID 95 (H): N 126.857 126.857 125.463 1.394 RESID 95 (H): HA 5.137 5.137 5.241 -0.104 RESID 95 (H): C 174.569 174.569 174.338 0.231 RESID 95 (H): CA 54.357 54.357 54.054 0.303 RESID 95 (H): CB 31.183 31.183 33.008 -1.825 RESID 95 (H): H 8.704 8.704 8.389 0.315 RESID 96 (V): N 128.553 128.553 123.698 4.855 RESID 96 (V): HA 4.149 4.149 4.310 -0.161 RESID 96 (V): C 175.533 175.533 175.093 0.440 RESID 96 (V): CA 62.493 62.493 61.236 1.257 RESID 96 (V): CB 32.371 32.371 33.490 -1.119 RESID 96 (V): H 9.101 9.101 8.979 0.122 RESID 97 (K): N 128.639 128.639 125.329 3.310 RESID 97 (K): HA 4.581 4.581 4.528 0.053 RESID 97 (K): C 176.045 176.045 175.125 0.920 RESID 97 (K): CA 55.149 55.149 54.075 1.074 RESID 97 (K): CB 34.664 34.664 34.670 -0.006 RESID 97 (K): H 8.715 8.715 8.316 0.399 RESID 98 (K): N 122.779 122.779 122.322 0.457 RESID 98 (K): HA 4.150 4.150 4.304 -0.154 RESID 98 (K): C 176.953 176.953 177.382 -0.429 RESID 98 (K): CA 57.297 57.297 56.692 0.605 RESID 98 (K): CB 32.857 32.857 32.671 0.186 RESID 98 (K): H 8.736 8.736 8.469 0.267 RESID 99 (S): N 116.779 116.779 117.971 -1.192 RESID 99 (S): HA 4.378 4.378 4.678 -0.300 RESID 99 (S): C 174.365 174.365 174.902 -0.537 RESID 99 (S): CA 58.599 58.599 60.519 -1.920 RESID 99 (S): CB 63.763 63.763 63.441 0.323 RESID 99 (S): H 8.394 8.394 8.741 -0.347 RESID 100 (D): N 122.456 122.456 121.148 1.308 RESID 100 (D): HA 4.542 4.542 4.645 -0.103 RESID 100 (D): C 175.829 175.829 177.637 -1.808 RESID 100 (D): CA 54.888 54.888 55.797 -0.909 RESID 100 (D): CB 40.971 40.971 40.620 0.351 RESID 100 (D): H 8.289 8.289 8.360 -0.071 RESID 101 (F): N 118.610 118.610 118.805 -0.195 RESID 101 (F): HA 4.605 4.605 4.291 0.314 RESID 101 (F): C 175.336 175.336 176.179 -0.843 RESID 101 (F): CA 57.475 57.475 60.228 -2.753 RESID 101 (F): CB 39.632 39.632 39.497 0.135 RESID 101 (F): H 7.920 7.920 8.025 -0.105 RESID 102 (E): N 122.036 122.036 118.435 3.601 RESID 102 (E): HA 4.210 4.210 4.153 0.057 RESID 102 (E): CA 56.356 56.356 57.556 -1.200 RESID 102 (E): CB 30.629 30.629 29.586 1.043 RESID 102 (E): H 8.133 8.133 8.042 0.091 RESID 103 (V): N 120.634 120.634 118.281 2.353 RESID 103 (V): HA 4.050 4.050 4.149 -0.099 RESID 103 (V): CA 61.837 61.837 61.330 0.507 RESID 103 (V): CB 33.191 33.191 33.398 -0.207 RESID 103 (V): H 7.929 7.929 7.106 0.823 RESID 104 (F): N 124.373 124.373 125.054 -0.681 RESID 104 (F): HA 4.727 4.727 4.198 0.529 RESID 104 (F): C 174.547 174.547 175.095 -0.548 RESID 104 (F): CA 57.194 57.194 60.386 -3.192 RESID 104 (F): CB 39.987 39.987 39.311 0.676 RESID 104 (F): H 8.343 8.343 8.732 -0.389 N HA C CA CB H RESID 3 (M): -1.410 -0.392 0.116 0.741 -1.343 0.123 RESID 4 (G): 0.898 ----- -0.209 0.593 ----- -0.146 RESID 5 (I): -4.711 -0.123 0.938 -0.038 0.595 -0.501 RESID 6 (R): -1.320 -0.293 -0.495 0.834 1.038 -0.202 RESID 7 (N): 2.305 0.213 ----- -1.045 0.871 0.204 RESID 8 (S): 0.074 -0.035 0.154 0.980 -0.329 0.752 RESID 9 (D): 2.773 0.109 0.724 0.172 -0.300 -0.059 RESID 10 (S): 2.821 -0.050 -0.047 1.113 -0.958 -0.001 RESID 11 (V): 4.348 -0.247 0.729 0.462 2.175 -0.330 RESID 12 (K): 2.211 ----- ----- -1.027 0.070 0.502 RESID 13 (P): ----- -0.064 0.589 0.584 0.233 ----- RESID 14 (T): 3.533 0.074 0.082 -0.846 0.785 0.010 RESID 15 (Q): 4.555 -0.149 -0.117 0.531 -1.327 0.068 RESID 16 (Q): 3.725 0.053 -0.980 -0.708 0.925 -0.127 RESID 17 (A): 2.188 0.197 -0.811 -0.332 1.230 0.552 RESID 18 (R): -3.857 0.370 -0.775 -1.221 0.950 0.139 RESID 19 (P): ----- 0.042 -0.079 0.572 -0.190 ----- RESID 20 (T): 2.195 -0.275 -0.788 1.838 0.273 1.098 RESID 21 (V): -1.161 -0.287 0.539 0.785 -0.927 -0.017 RESID 22 (I): 1.079 -0.178 -0.664 -0.567 -0.598 -0.180 RESID 23 (R): -1.324 0.438 -0.906 -0.962 1.253 -0.008 RESID 24 (W): -3.354 0.073 3.649 -0.649 -0.507 -0.051 RESID 25 (S): 1.640 0.463 ----- 1.246 0.530 0.861 RESID 26 (E): ----- -0.095 0.300 -1.606 -1.549 ----- RESID 27 (G): 0.870 ----- -1.216 -0.281 ----- 0.032 RESID 28 (G): 1.173 ----- -1.399 -0.533 ----- -0.077 RESID 29 (K): 1.194 0.181 -0.117 -0.045 0.535 1.507 RESID 30 (E): 1.359 -0.200 -0.541 0.544 0.966 1.008 RESID 31 (V): 1.004 -0.320 -0.953 0.931 1.964 -0.552 RESID 32 (F): -1.200 0.193 0.340 -0.795 0.436 -0.144 RESID 33 (I): -2.106 0.507 0.033 -0.402 1.601 0.936 RESID 34 (S): -3.965 -0.519 -1.449 0.694 1.081 0.481 RESID 35 (G): -0.772 ----- -0.018 1.571 ----- -1.236 RESID 36 (S): -2.321 -0.890 0.479 -0.274 -1.192 0.960 RESID 37 (F): 1.060 0.093 -0.290 -1.762 -0.069 -0.657 RESID 38 (N): 4.643 0.314 1.561 -0.756 -3.002 -0.321 RESID 39 (N): -1.371 -0.130 -1.810 0.027 -0.210 0.337 RESID 40 (W): 0.728 0.103 1.639 -0.580 -1.132 0.282 RESID 41 (S): 0.496 -0.374 -0.109 0.601 -0.375 -0.186 RESID 42 (T): -4.805 0.133 0.029 -0.910 1.162 -0.907 RESID 43 (K): ----- 0.351 ----- -0.885 0.296 ----- RESID 44 (I): 1.115 0.342 ----- -0.393 2.538 1.389 RESID 45 (P): ----- -0.146 -0.106 0.783 -0.208 ----- RESID 46 (L): -3.147 0.213 ----- 1.305 0.473 -0.204 RESID 47 (I): -5.644 0.366 -0.254 -1.354 2.099 0.560 RESID 48 (K): -1.275 0.181 0.713 0.412 0.555 0.151 RESID 49 (S): 2.291 -0.107 -0.845 -0.476 -1.029 0.236 RESID 50 (H): ----- -0.381 ----- -0.172 -2.238 ----- RESID 51 (N): ----- 0.071 ----- 0.438 -1.003 ----- RESID 52 (D): 1.080 0.290 -0.132 0.138 0.139 0.359 RESID 53 (F): -0.905 0.390 -0.537 -1.685 1.574 0.061 RESID 54 (V): 3.163 -0.025 ----- 0.190 0.483 0.388 RESID 55 (A): ----- -0.191 -0.640 -0.187 -1.071 ----- RESID 56 (I): -3.252 0.195 -0.134 0.327 0.513 -0.316 RESID 57 (L): -0.845 -0.024 -0.903 -0.740 1.367 -0.024 RESID 58 (D): 4.849 -0.066 0.522 -0.110 -0.854 0.365 RESID 59 (L): 0.554 -0.133 -0.222 0.291 0.418 0.310 RESID 60 (P): ----- 0.341 -0.552 -2.889 0.165 ----- RESID 61 (E): 0.766 -0.537 1.488 1.066 -0.084 0.537 RESID 62 (G): -2.945 ----- -0.641 -2.222 ----- 0.673 RESID 63 (E): -3.942 -0.107 0.840 -0.113 -0.711 -0.208 RESID 64 (H): -1.027 -0.068 1.014 0.294 0.507 -0.806 RESID 65 (Q): 1.734 0.701 0.371 -1.520 1.049 -0.229 RESID 66 (Y): -0.251 0.164 -0.923 0.412 -0.186 -0.477 RESID 67 (K): 4.184 -0.454 -1.330 3.256 0.451 0.763 RESID 68 (F): 3.038 0.498 -0.714 0.428 -1.924 -0.068 RESID 69 (F): 1.974 -0.366 1.042 0.188 -1.204 0.333 RESID 70 (V): 0.756 -0.519 -0.430 1.678 0.305 0.795 RESID 71 (D): 2.151 0.030 -0.035 0.154 0.701 0.214 RESID 72 (G): -3.047 ----- -0.524 0.000 ----- -0.812 RESID 73 (Q): 0.737 -0.037 -0.456 -0.170 -0.158 -0.269 RESID 74 (W): 2.873 0.527 0.033 0.473 0.286 0.483 RESID 75 (V): 2.857 0.022 -1.797 1.247 0.703 1.483 RESID 76 (H): 1.278 0.330 -0.975 0.628 0.135 -0.641 RESID 77 (D): 1.822 0.186 1.587 -0.249 0.248 2.100 RESID 78 (P): ----- 0.063 0.194 -0.030 -0.003 ----- RESID 79 (S): 1.828 0.020 -1.242 0.037 0.237 0.561 RESID 80 (E): 1.743 0.316 ----- 0.015 -0.244 -0.486 RESID 81 (P): ----- -0.084 1.067 0.647 0.216 ----- RESID 82 (V): -3.291 0.537 0.875 -0.589 1.505 0.163 RESID 83 (V): -1.628 -0.308 -2.112 0.412 0.222 0.179 RESID 84 (T): 3.502 0.081 0.905 0.504 -1.016 0.151 RESID 85 (S): 4.493 0.022 0.592 -0.802 2.426 1.421 RESID 86 (Q): -0.029 -0.026 -0.429 0.044 0.160 0.554 RESID 87 (L): -1.104 0.034 -2.029 -0.721 1.700 -0.287 RESID 88 (G): 0.941 ----- 0.899 -0.038 ----- 0.442 RESID 89 (T): -2.684 -0.021 -2.402 -1.418 0.980 -0.354 RESID 90 (I): -4.412 -0.166 ----- 0.016 1.241 -0.059 RESID 91 (N): -0.504 0.268 1.871 -0.937 -0.824 -0.098 RESID 92 (N): -2.150 0.565 0.559 1.713 1.007 0.028 RESID 93 (L): -3.998 0.254 0.838 -0.829 2.266 -0.645 RESID 94 (I): -2.381 0.337 -1.670 -0.243 -0.071 0.029 RESID 95 (H): 1.394 -0.104 0.231 0.303 -1.825 0.315 RESID 96 (V): 4.855 -0.161 0.440 1.257 -1.119 0.122 RESID 97 (K): 3.310 0.053 0.920 1.074 -0.006 0.399 RESID 98 (K): 0.457 -0.154 -0.429 0.605 0.186 0.267 RESID 99 (S): -1.192 -0.300 -0.537 -1.920 0.323 -0.347 RESID 100 (D): 1.308 -0.103 -1.808 -0.909 0.351 -0.071 RESID 101 (F): -0.195 0.314 -0.843 -2.753 0.135 -0.105 RESID 102 (E): 3.601 0.057 ----- -1.200 1.043 0.091 RESID 103 (V): 2.353 -0.099 ----- 0.507 -0.207 0.823 RESID 104 (F): -0.681 0.529 -0.548 -3.192 0.676 -0.389 DATA CS_STAT_INFO N RMS: 2.898 ppm Count: 92 Average Difference: -0.181 +/- 2.909 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 108 Average Difference: -0.010 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 0.999 ppm Count: 90 Average Difference: 0.111 +/- 0.999 ppm DATA CS_STAT_INFO CA RMS: 1.029 ppm Count: 103 Average Difference: 0.076 +/- 1.032 ppm DATA CS_STAT_INFO CB RMS: 1.050 ppm Count: 96 Average Difference: -0.195 +/- 1.037 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 92 Average Difference: -0.139 +/- 0.587 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): N 116.886 116.886 125.168 -8.282 RESID 2 (A): HA 4.355 4.355 4.575 -0.220 RESID 2 (A): C 177.706 177.706 177.844 -0.138 RESID 2 (A): CA 52.606 52.606 51.626 0.980 RESID 2 (A): CB 19.392 19.392 19.821 -0.429 RESID 2 (A): H 7.160 7.160 8.151 -0.991 RESID 3 (M): N 119.671 119.671 119.481 0.190 RESID 3 (M): HA 4.477 4.477 4.419 0.058 RESID 3 (M): C 176.670 176.670 176.001 0.669 RESID 3 (M): CA 55.587 55.587 55.844 -0.258 RESID 3 (M): CB 32.898 32.898 33.172 -0.274 RESID 3 (M): H 8.525 8.525 8.288 0.237 RESID 4 (G): N 110.196 110.196 111.090 -0.894 RESID 4 (G): C 173.834 173.834 173.263 0.571 RESID 4 (G): CA 45.322 45.322 44.548 0.774 RESID 4 (G): H 8.395 8.395 8.292 0.103 RESID 5 (I): N 120.204 120.204 122.909 -2.705 RESID 5 (I): HA 4.185 4.185 4.424 -0.239 RESID 5 (I): C 176.241 176.241 175.433 0.808 RESID 5 (I): CA 61.105 61.105 60.631 0.474 RESID 5 (I): CB 38.877 38.877 39.984 -1.107 RESID 5 (I): H 7.986 7.986 8.243 -0.257 RESID 6 (R): N 125.289 125.289 123.867 1.422 RESID 6 (R): HA 4.371 4.371 4.637 -0.266 RESID 6 (R): C 175.963 175.963 175.242 0.721 RESID 6 (R): CA 55.901 55.901 55.346 0.555 RESID 6 (R): CB 30.913 30.913 32.467 -1.554 RESID 6 (R): H 8.464 8.464 8.580 -0.116 RESID 7 (N): N 120.955 120.955 119.191 1.764 RESID 7 (N): HA 4.702 4.702 4.869 -0.167 RESID 7 (N): CA 53.489 53.489 53.032 0.457 RESID 7 (N): CB 38.921 38.921 38.208 0.713 RESID 7 (N): H 8.552 8.552 8.617 -0.065 RESID 8 (S): N 116.049 116.049 117.359 -1.310 RESID 8 (S): HA 4.418 4.418 4.600 -0.182 RESID 8 (S): C 174.411 174.411 173.265 1.146 RESID 8 (S): CA 58.729 58.729 57.239 1.490 RESID 8 (S): CB 63.748 63.748 65.062 -1.314 RESID 8 (S): H 8.369 8.369 8.314 0.055 RESID 9 (D): N 122.115 122.115 122.707 -0.592 RESID 9 (D): HA 4.631 4.631 4.776 -0.145 RESID 9 (D): C 176.309 176.309 175.443 0.866 RESID 9 (D): CA 54.633 54.633 55.018 -0.385 RESID 9 (D): CB 41.099 41.099 39.976 1.123 RESID 9 (D): H 8.336 8.336 8.443 -0.107 RESID 10 (S): N 115.473 115.473 118.156 -2.683 RESID 10 (S): HA 4.427 4.427 4.513 -0.086 RESID 10 (S): C 174.344 174.344 173.595 0.749 RESID 10 (S): CA 58.568 58.568 57.368 1.200 RESID 10 (S): CB 63.894 63.894 64.681 -0.788 RESID 10 (S): H 8.140 8.140 8.052 0.088 RESID 11 (V): N 121.765 121.765 118.316 3.449 RESID 11 (V): HA 4.111 4.111 4.200 -0.089 RESID 11 (V): C 175.840 175.840 175.192 0.648 RESID 11 (V): CA 62.225 62.225 63.024 -0.799 RESID 11 (V): CB 32.578 32.578 32.258 0.320 RESID 11 (V): H 8.044 8.044 8.441 -0.397 RESID 12 (K): N 126.665 126.665 126.558 0.107 RESID 12 (K): CA 54.152 54.152 54.030 0.122 RESID 12 (K): CB 32.576 32.576 31.724 0.852 RESID 12 (K): H 8.357 8.357 8.054 0.303 RESID 13 (P): HA 4.487 4.487 4.507 -0.020 RESID 13 (P): C 177.048 177.048 176.372 0.676 RESID 13 (P): CA 63.143 63.143 62.839 0.304 RESID 13 (P): CB 32.185 32.185 31.727 0.458 RESID 14 (T): N 114.592 114.592 110.419 4.173 RESID 14 (T): HA 4.280 4.280 4.184 0.096 RESID 14 (T): C 174.490 174.490 174.366 0.124 RESID 14 (T): CA 62.033 62.033 62.663 -0.630 RESID 14 (T): CB 69.818 69.818 69.260 0.558 RESID 14 (T): H 8.235 8.235 8.232 0.003 RESID 15 (Q): N 122.606 122.606 117.919 4.687 RESID 15 (Q): HA 4.370 4.370 4.521 -0.151 RESID 15 (Q): C 175.455 175.455 175.217 0.238 RESID 15 (Q): CA 55.624 55.624 54.882 0.742 RESID 15 (Q): CB 29.713 29.713 30.728 -1.015 RESID 15 (Q): H 8.382 8.382 8.191 0.191 RESID 16 (Q): N 122.140 122.140 118.129 4.011 RESID 16 (Q): HA 4.287 4.287 4.276 0.011 RESID 16 (Q): C 175.106 175.106 176.045 -0.939 RESID 16 (Q): CA 55.628 55.628 56.228 -0.601 RESID 16 (Q): CB 29.783 29.783 28.927 0.856 RESID 16 (Q): H 8.454 8.454 8.625 -0.171 RESID 17 (A): N 125.456 125.456 123.596 1.860 RESID 17 (A): HA 4.323 4.323 4.138 0.185 RESID 17 (A): C 176.727 176.727 177.621 -0.894 RESID 17 (A): CA 51.835 51.835 52.174 -0.339 RESID 17 (A): CB 19.883 19.883 18.671 1.212 RESID 17 (A): H 8.330 8.330 7.757 0.573 RESID 18 (R): N 122.051 122.051 126.004 -3.953 RESID 18 (R): HA 4.648 4.648 4.283 0.365 RESID 18 (R): C 174.137 174.137 174.960 -0.823 RESID 18 (R): CA 53.331 53.331 54.713 -1.382 RESID 18 (R): CB 30.829 30.829 29.944 0.885 RESID 18 (R): H 8.547 8.547 8.500 0.047 RESID 19 (P): HA 4.612 4.612 4.444 0.168 RESID 19 (P): C 176.168 176.168 176.359 -0.191 RESID 19 (P): CA 63.182 63.182 62.639 0.542 RESID 19 (P): CB 32.172 32.172 32.626 -0.454 RESID 20 (T): N 121.618 121.618 117.403 4.215 RESID 20 (T): HA 4.236 4.236 4.500 -0.264 RESID 20 (T): C 172.353 172.353 172.680 -0.327 RESID 20 (T): CA 63.190 63.190 61.799 1.391 RESID 20 (T): CB 71.081 71.081 71.502 -0.421 RESID 20 (T): H 9.060 9.060 8.204 0.856 RESID 21 (V): N 127.181 127.181 127.018 0.163 RESID 21 (V): HA 4.594 4.594 4.978 -0.384 RESID 21 (V): C 175.430 175.430 174.731 0.699 RESID 21 (V): CA 61.641 61.641 60.121 1.520 RESID 21 (V): CB 32.330 32.330 33.805 -1.475 RESID 21 (V): H 8.549 8.549 8.437 0.112 RESID 22 (I): N 130.361 130.361 128.899 1.462 RESID 22 (I): HA 4.301 4.301 4.507 -0.206 RESID 22 (I): C 173.845 173.845 174.364 -0.519 RESID 22 (I): CA 59.654 59.654 60.196 -0.542 RESID 22 (I): CB 39.797 39.797 40.916 -1.119 RESID 22 (I): H 8.901 8.901 9.157 -0.256 RESID 23 (R): N 125.867 125.867 127.599 -1.732 RESID 23 (R): HA 5.490 5.490 4.900 0.590 RESID 23 (R): C 174.214 174.214 175.023 -0.809 RESID 23 (R): CA 54.176 54.176 55.435 -1.259 RESID 23 (R): CB 34.569 34.569 33.050 1.519 RESID 23 (R): H 8.679 8.679 8.664 0.015 RESID 24 (W): N 123.202 123.202 126.753 -3.551 RESID 24 (W): HA 4.817 4.817 4.730 0.087 RESID 24 (W): C 177.268 177.268 173.725 3.543 RESID 24 (W): CA 55.975 55.975 56.328 -0.353 RESID 24 (W): CB 32.275 32.275 32.769 -0.494 RESID 24 (W): H 9.130 9.130 9.164 -0.034 RESID 25 (S): N 123.632 123.632 119.890 3.742 RESID 25 (S): HA 4.844 4.844 4.303 0.541 RESID 25 (S): CA 58.551 58.551 56.856 1.695 RESID 25 (S): CB 64.237 64.237 63.866 0.371 RESID 25 (S): H 8.828 8.828 7.530 1.298 RESID 26 (E): HA 4.157 4.157 4.153 0.004 RESID 26 (E): C 175.937 175.937 175.484 0.453 RESID 26 (E): CA 55.392 55.392 56.781 -1.389 RESID 26 (E): CB 29.303 29.303 31.093 -1.790 RESID 27 (G): N 109.252 109.252 108.722 0.530 RESID 27 (G): C 173.366 173.366 174.488 -1.122 RESID 27 (G): CA 44.659 44.659 45.423 -0.764 RESID 27 (G): H 8.425 8.425 8.559 -0.134 RESID 28 (G): N 106.555 106.555 108.040 -1.485 RESID 28 (G): C 172.508 172.508 174.552 -2.044 RESID 28 (G): CA 43.733 43.733 44.086 -0.353 RESID 28 (G): H 7.939 7.939 7.887 0.052 RESID 29 (K): N 120.690 120.690 117.452 3.238 RESID 29 (K): HA 4.640 4.640 4.471 0.169 RESID 29 (K): C 177.163 177.163 177.061 0.102 RESID 29 (K): CA 58.066 58.066 57.407 0.659 RESID 29 (K): CB 33.892 33.892 33.345 0.547 RESID 29 (K): H 10.041 10.041 8.336 1.705 RESID 30 (E): N 121.716 121.716 119.451 2.265 RESID 30 (E): HA 4.217 4.217 4.412 -0.195 RESID 30 (E): C 173.549 173.549 173.639 -0.090 RESID 30 (E): CA 56.010 56.010 54.992 1.018 RESID 30 (E): CB 32.345 32.345 31.345 1.000 RESID 30 (E): H 8.921 8.921 7.743 1.178 RESID 31 (V): N 124.290 124.290 122.531 1.759 RESID 31 (V): HA 4.465 4.465 4.714 -0.249 RESID 31 (V): C 173.517 173.517 174.170 -0.653 RESID 31 (V): CA 61.509 61.509 60.073 1.436 RESID 31 (V): CB 35.184 35.184 33.866 1.318 RESID 31 (V): H 7.643 7.643 8.014 -0.371 RESID 32 (F): N 124.288 124.288 124.819 -0.531 RESID 32 (F): HA 5.579 5.579 5.524 0.055 RESID 32 (F): C 174.810 174.810 174.499 0.311 RESID 32 (F): CA 55.239 55.239 55.889 -0.650 RESID 32 (F): CB 44.416 44.416 43.911 0.505 RESID 32 (F): H 8.907 8.907 8.967 -0.060 RESID 33 (I): N 116.983 116.983 119.940 -2.957 RESID 33 (I): HA 5.442 5.442 5.172 0.270 RESID 33 (I): C 173.651 173.651 173.721 -0.070 RESID 33 (I): CA 59.494 59.494 59.664 -0.170 RESID 33 (I): CB 43.358 43.358 41.789 1.569 RESID 33 (I): H 9.335 9.335 8.814 0.521 RESID 34 (S): N 117.312 117.312 122.225 -4.913 RESID 34 (S): HA 4.461 4.461 4.669 -0.208 RESID 34 (S): C 170.874 170.874 172.482 -1.608 RESID 34 (S): CA 57.403 57.403 57.316 0.087 RESID 34 (S): CB 66.630 66.630 66.268 0.362 RESID 34 (S): H 8.524 8.524 8.170 0.354 RESID 35 (G): N 107.585 107.585 108.135 -0.550 RESID 35 (G): C 171.975 171.975 172.181 -0.206 RESID 35 (G): CA 45.359 45.359 43.662 1.697 RESID 35 (G): H 7.079 7.079 6.800 0.279 RESID 36 (S): N 114.672 114.672 116.619 -1.947 RESID 36 (S): HA 3.499 3.499 4.349 -0.850 RESID 36 (S): C 177.350 177.350 176.706 0.644 RESID 36 (S): CA 60.910 60.910 60.106 0.804 RESID 36 (S): CB 62.439 62.439 63.513 -1.074 RESID 36 (S): H 8.875 8.875 8.026 0.849 RESID 37 (F): N 118.700 118.700 117.969 0.731 RESID 37 (F): HA 4.476 4.476 4.466 0.010 RESID 37 (F): C 175.122 175.122 175.708 -0.586 RESID 37 (F): CA 56.991 56.991 58.657 -1.666 RESID 37 (F): CB 38.121 38.121 38.025 0.096 RESID 37 (F): H 6.555 6.555 7.289 -0.734 RESID 38 (N): N 120.200 120.200 117.054 3.146 RESID 38 (N): HA 4.989 4.989 4.784 0.205 RESID 38 (N): C 176.279 176.279 174.469 1.810 RESID 38 (N): CA 51.275 51.275 51.803 -0.528 RESID 38 (N): CB 37.258 37.258 39.566 -2.308 RESID 38 (N): H 6.515 6.515 6.895 -0.380 RESID 39 (N): N 117.638 117.638 117.562 0.076 RESID 39 (N): HA 4.354 4.354 4.441 -0.087 RESID 39 (N): C 173.003 173.003 174.897 -1.894 RESID 39 (N): CA 54.843 54.843 54.666 0.177 RESID 39 (N): CB 37.196 37.196 37.255 -0.059 RESID 39 (N): H 7.890 7.890 7.458 0.432 RESID 40 (W): N 114.019 114.019 115.266 -1.247 RESID 40 (W): HA 4.188 4.188 4.143 0.045 RESID 40 (W): C 177.846 177.846 176.352 1.494 RESID 40 (W): CA 57.367 57.367 58.061 -0.694 RESID 40 (W): CB 24.803 24.803 26.559 -1.756 RESID 40 (W): H 8.359 8.359 7.627 0.732 RESID 41 (S): N 114.771 114.771 115.026 -0.255 RESID 41 (S): HA 4.101 4.101 4.438 -0.337 RESID 41 (S): C 174.912 174.912 174.883 0.029 RESID 41 (S): CA 61.121 61.121 60.386 0.735 RESID 41 (S): CB 64.278 64.278 63.936 0.342 RESID 41 (S): H 7.723 7.723 7.978 -0.255 RESID 42 (T): N 110.598 110.598 115.251 -4.653 RESID 42 (T): HA 4.619 4.619 4.410 0.209 RESID 42 (T): C 173.710 173.710 173.569 0.141 RESID 42 (T): CA 59.875 59.875 60.886 -1.010 RESID 42 (T): CB 71.080 71.080 69.914 1.166 RESID 42 (T): H 7.033 7.033 7.920 -0.887 RESID 43 (K): HA 4.798 4.798 4.440 0.358 RESID 43 (K): CA 55.182 55.182 55.754 -0.572 RESID 43 (K): CB 33.180 33.180 32.665 0.515 RESID 44 (I): N 128.159 128.159 127.139 1.020 RESID 44 (I): HA 4.665 4.665 4.347 0.318 RESID 44 (I): CA 58.649 58.649 59.066 -0.418 RESID 44 (I): CB 40.546 40.546 38.008 2.538 RESID 44 (I): H 9.723 9.723 8.700 1.023 RESID 45 (P): HA 4.326 4.326 4.566 -0.240 RESID 45 (P): C 176.008 176.008 176.165 -0.157 RESID 45 (P): CA 63.150 63.150 62.500 0.650 RESID 45 (P): CB 32.071 32.071 32.279 -0.208 RESID 46 (L): N 122.618 122.618 125.995 -3.377 RESID 46 (L): HA 4.524 4.524 4.355 0.169 RESID 46 (L): CA 55.779 55.779 54.383 1.395 RESID 46 (L): CB 42.887 42.887 42.521 0.366 RESID 46 (L): H 8.210 8.210 8.306 -0.096 RESID 47 (I): N 119.997 119.997 125.556 -5.559 RESID 47 (I): HA 4.386 4.386 3.990 0.396 RESID 47 (I): C 175.817 175.817 176.109 -0.292 RESID 47 (I): CA 59.462 59.462 60.904 -1.442 RESID 47 (I): CB 39.566 39.566 37.319 2.247 RESID 47 (I): H 8.719 8.719 8.121 0.598 RESID 48 (K): N 127.735 127.735 128.871 -1.136 RESID 48 (K): HA 3.938 3.938 3.921 0.017 RESID 48 (K): C 176.291 176.291 175.213 1.078 RESID 48 (K): CA 56.688 56.688 56.246 0.442 RESID 48 (K): CB 32.749 32.749 32.212 0.538 RESID 48 (K): H 8.656 8.656 8.427 0.229 RESID 49 (S): N 122.161 122.161 119.333 2.828 RESID 49 (S): HA 4.395 4.395 4.394 0.001 RESID 49 (S): C 173.923 173.923 175.108 -1.185 RESID 49 (S): CA 56.646 56.646 56.539 0.107 RESID 49 (S): CB 63.123 63.123 64.031 -0.908 RESID 49 (S): H 8.629 8.629 8.429 0.200 RESID 50 (H): HA 4.065 4.065 4.507 -0.442 RESID 50 (H): CA 58.070 58.070 58.219 -0.149 RESID 50 (H): CB 27.571 27.571 29.886 -2.315 RESID 51 (N): HA 4.731 4.731 4.691 0.040 RESID 51 (N): CA 53.837 53.837 53.661 0.176 RESID 51 (N): CB 39.159 39.159 39.848 -0.689 RESID 52 (D): N 119.232 119.232 117.036 2.196 RESID 52 (D): HA 4.982 4.982 4.676 0.306 RESID 52 (D): C 174.161 174.161 174.520 -0.359 RESID 52 (D): CA 53.613 53.613 53.464 0.149 RESID 52 (D): CB 43.595 43.595 43.331 0.265 RESID 52 (D): H 8.011 8.011 7.652 0.359 RESID 53 (F): N 118.122 118.122 119.116 -0.994 RESID 53 (F): HA 5.186 5.186 4.733 0.453 RESID 53 (F): C 175.296 175.296 175.690 -0.394 RESID 53 (F): CA 57.446 57.446 59.118 -1.672 RESID 53 (F): CB 41.963 41.963 40.245 1.718 RESID 53 (F): H 8.516 8.516 8.300 0.216 RESID 54 (V): N 118.602 118.602 114.358 4.244 RESID 54 (V): HA 5.337 5.337 5.360 -0.023 RESID 54 (V): CA 60.386 60.386 59.881 0.505 RESID 54 (V): CB 36.684 36.684 36.023 0.660 RESID 54 (V): H 9.350 9.350 8.952 0.398 RESID 55 (A): HA 4.728 4.728 4.970 -0.242 RESID 55 (A): C 174.798 174.798 175.342 -0.544 RESID 55 (A): CA 50.792 50.792 50.433 0.359 RESID 55 (A): CB 21.382 21.382 22.984 -1.602 RESID 56 (I): N 121.147 121.147 122.502 -1.355 RESID 56 (I): HA 4.543 4.543 4.595 -0.052 RESID 56 (I): C 175.528 175.528 175.639 -0.111 RESID 56 (I): CA 60.901 60.901 60.156 0.745 RESID 56 (I): CB 38.343 38.343 38.252 0.091 RESID 56 (I): H 8.218 8.218 8.469 -0.251 RESID 57 (L): N 127.262 127.262 127.136 0.126 RESID 57 (L): HA 4.529 4.529 4.420 0.109 RESID 57 (L): C 175.136 175.136 175.315 -0.179 RESID 57 (L): CA 52.714 52.714 54.126 -1.412 RESID 57 (L): CB 45.291 45.291 42.903 2.388 RESID 57 (L): H 8.808 8.808 8.296 0.512 RESID 58 (D): N 124.321 124.321 120.795 3.526 RESID 58 (D): HA 4.650 4.650 4.756 -0.106 RESID 58 (D): C 174.919 174.919 174.584 0.335 RESID 58 (D): CA 52.987 52.987 53.709 -0.722 RESID 58 (D): CB 39.673 39.673 40.945 -1.272 RESID 58 (D): H 8.593 8.593 8.280 0.313 RESID 59 (L): N 123.969 123.969 124.953 -0.984 RESID 59 (L): HA 4.572 4.572 4.715 -0.143 RESID 59 (L): C 175.046 175.046 175.013 0.033 RESID 59 (L): CA 50.964 50.964 50.563 0.401 RESID 59 (L): CB 42.953 42.953 42.829 0.124 RESID 59 (L): H 7.685 7.685 7.762 -0.077 RESID 60 (P): HA 4.628 4.628 4.305 0.323 RESID 60 (P): C 175.565 175.565 176.092 -0.527 RESID 60 (P): CA 61.577 61.577 64.090 -2.513 RESID 60 (P): CB 32.705 32.705 32.618 0.087 RESID 61 (E): N 119.228 119.228 117.420 1.808 RESID 61 (E): HA 3.887 3.887 4.332 -0.445 RESID 61 (E): C 176.144 176.144 175.275 0.869 RESID 61 (E): CA 57.488 57.488 56.246 1.242 RESID 61 (E): CB 30.276 30.276 31.779 -1.502 RESID 61 (E): H 8.507 8.507 8.021 0.486 RESID 62 (G): N 111.560 111.560 114.384 -2.824 RESID 62 (G): C 171.300 171.300 172.458 -1.158 RESID 62 (G): CA 43.532 43.532 45.178 -1.646 RESID 62 (G): H 8.831 8.831 8.631 0.200 RESID 63 (E): N 119.060 119.060 123.579 -4.519 RESID 63 (E): HA 4.857 4.857 4.933 -0.076 RESID 63 (E): C 175.572 175.572 174.181 1.391 RESID 63 (E): CA 54.917 54.917 55.361 -0.444 RESID 63 (E): CB 31.372 31.372 31.770 -0.398 RESID 63 (E): H 8.015 8.015 8.059 -0.044 RESID 64 (H): N 121.537 121.537 122.257 -0.720 RESID 64 (H): HA 4.852 4.852 4.936 -0.084 RESID 64 (H): C 174.629 174.629 173.674 0.955 RESID 64 (H): CA 55.046 55.046 54.726 0.320 RESID 64 (H): CB 34.139 34.139 33.853 0.286 RESID 64 (H): H 8.832 8.832 9.564 -0.732 RESID 65 (Q): N 121.618 121.618 119.213 2.405 RESID 65 (Q): HA 5.705 5.705 5.078 0.627 RESID 65 (Q): C 176.317 176.317 176.049 0.268 RESID 65 (Q): CA 53.957 53.957 55.265 -1.308 RESID 65 (Q): CB 32.362 32.362 31.604 0.758 RESID 65 (Q): H 8.684 8.684 8.914 -0.230 RESID 66 (Y): N 116.465 116.465 115.901 0.564 RESID 66 (Y): HA 5.317 5.317 4.954 0.363 RESID 66 (Y): C 171.716 171.716 172.774 -1.058 RESID 66 (Y): CA 56.868 56.868 56.652 0.216 RESID 66 (Y): CB 41.007 41.007 41.033 -0.026 RESID 66 (Y): H 8.943 8.943 9.378 -0.435 RESID 67 (K): N 119.934 119.934 117.990 1.944 RESID 67 (K): HA 4.524 4.524 5.034 -0.510 RESID 67 (K): C 173.050 173.050 174.462 -1.412 RESID 67 (K): CA 57.695 57.695 54.213 3.482 RESID 67 (K): CB 36.637 36.637 37.383 -0.746 RESID 67 (K): H 9.087 9.087 8.218 0.869 RESID 68 (F): N 120.459 120.459 118.090 2.369 RESID 68 (F): HA 5.512 5.512 5.091 0.421 RESID 68 (F): C 173.807 173.807 174.768 -0.961 RESID 68 (F): CA 57.137 57.137 56.287 0.850 RESID 68 (F): CB 40.781 40.781 42.292 -1.511 RESID 68 (F): H 7.962 7.962 8.172 -0.210 RESID 69 (F): N 125.179 125.179 123.287 1.892 RESID 69 (F): HA 4.716 4.716 5.120 -0.404 RESID 69 (F): C 174.473 174.473 173.587 0.886 RESID 69 (F): CA 56.297 56.297 56.149 0.148 RESID 69 (F): CB 40.746 40.746 41.987 -1.241 RESID 69 (F): H 8.836 8.836 8.736 0.100 RESID 70 (V): N 127.072 127.072 126.579 0.493 RESID 70 (V): HA 4.389 4.389 4.838 -0.449 RESID 70 (V): C 175.646 175.646 175.655 -0.009 RESID 70 (V): CA 60.703 60.703 60.575 0.128 RESID 70 (V): CB 33.685 33.685 34.371 -0.686 RESID 70 (V): H 8.750 8.750 7.720 1.030 RESID 71 (D): N 129.004 129.004 126.158 2.846 RESID 71 (D): HA 4.281 4.281 4.380 -0.099 RESID 71 (D): C 176.141 176.141 176.047 0.094 RESID 71 (D): CA 55.751 55.751 55.209 0.542 RESID 71 (D): CB 39.670 39.670 38.813 0.857 RESID 71 (D): H 8.968 8.968 8.726 0.242 RESID 72 (G): N 100.892 100.892 103.449 -2.557 RESID 72 (G): C 173.156 173.156 173.392 -0.236 RESID 72 (G): CA 45.467 45.467 45.294 0.173 RESID 72 (G): H 7.532 7.532 8.275 -0.743 RESID 73 (Q): N 117.670 117.670 116.618 1.052 RESID 73 (Q): HA 4.521 4.521 4.345 0.176 RESID 73 (Q): C 174.015 174.015 174.378 -0.363 RESID 73 (Q): CA 53.315 53.315 53.389 -0.074 RESID 73 (Q): CB 31.897 31.897 32.115 -0.218 RESID 73 (Q): H 6.972 6.972 7.159 -0.187 RESID 74 (W): N 124.138 124.138 120.411 3.727 RESID 74 (W): HA 5.693 5.693 5.131 0.562 RESID 74 (W): C 177.147 177.147 176.901 0.246 RESID 74 (W): CA 57.020 57.020 56.249 0.771 RESID 74 (W): CB 30.432 30.432 30.598 -0.166 RESID 74 (W): H 8.989 8.989 8.352 0.637 RESID 75 (V): N 123.056 123.056 120.381 2.675 RESID 75 (V): HA 4.940 4.940 4.892 0.048 RESID 75 (V): C 172.513 172.513 174.319 -1.806 RESID 75 (V): CA 61.024 61.024 59.822 1.202 RESID 75 (V): CB 36.364 36.364 35.759 0.605 RESID 75 (V): H 9.824 9.824 8.376 1.448 RESID 76 (H): N 120.174 120.174 119.949 0.225 RESID 76 (H): HA 5.581 5.581 5.230 0.351 RESID 76 (H): C 173.141 173.141 174.180 -1.039 RESID 76 (H): CA 54.214 54.214 53.708 0.506 RESID 76 (H): CB 32.942 32.942 32.669 0.273 RESID 76 (H): H 7.732 7.732 8.433 -0.701 RESID 77 (D): N 121.468 121.468 120.153 1.315 RESID 77 (D): HA 5.148 5.148 4.954 0.194 RESID 77 (D): C 177.178 177.178 175.429 1.749 RESID 77 (D): CA 50.586 50.586 50.902 -0.316 RESID 77 (D): CB 42.265 42.265 41.913 0.351 RESID 77 (D): H 10.724 10.724 8.543 2.181 RESID 78 (P): HA 4.561 4.561 4.519 0.042 RESID 78 (P): C 177.474 177.474 177.045 0.429 RESID 78 (P): CA 64.070 64.070 64.139 -0.069 RESID 78 (P): CB 32.341 32.341 32.488 -0.147 RESID 79 (S): N 116.156 116.156 113.005 3.151 RESID 79 (S): HA 4.516 4.516 4.452 0.064 RESID 79 (S): C 173.815 173.815 175.088 -1.273 RESID 79 (S): CA 59.325 59.325 58.838 0.487 RESID 79 (S): CB 63.859 63.859 63.408 0.451 RESID 79 (S): H 8.891 8.891 8.147 0.744 RESID 80 (E): N 122.460 122.460 122.048 0.412 RESID 80 (E): HA 5.007 5.007 4.763 0.244 RESID 80 (E): CA 53.408 53.408 53.737 -0.329 RESID 80 (E): CB 30.595 30.595 30.378 0.217 RESID 80 (E): H 7.367 7.367 7.916 -0.549 RESID 81 (P): HA 4.481 4.481 4.577 -0.096 RESID 81 (P): C 177.067 177.067 176.046 1.021 RESID 81 (P): CA 63.751 63.751 63.079 0.672 RESID 81 (P): CB 32.526 32.526 32.440 0.086 RESID 82 (V): N 114.124 114.124 118.106 -3.982 RESID 82 (V): HA 5.595 5.595 5.000 0.595 RESID 82 (V): C 175.730 175.730 174.723 1.007 RESID 82 (V): CA 58.539 58.539 58.980 -0.441 RESID 82 (V): CB 36.666 36.666 35.218 1.448 RESID 82 (V): H 8.192 8.192 8.064 0.128 RESID 83 (V): N 117.870 117.870 119.573 -1.703 RESID 83 (V): HA 4.441 4.441 4.713 -0.272 RESID 83 (V): C 172.570 172.570 174.551 -1.981 RESID 83 (V): CA 59.813 59.813 58.914 0.899 RESID 83 (V): CB 35.576 35.576 34.914 0.662 RESID 83 (V): H 8.911 8.911 8.707 0.204 RESID 84 (T): N 120.137 120.137 115.934 4.203 RESID 84 (T): HA 4.783 4.783 4.960 -0.177 RESID 84 (T): C 175.257 175.257 174.444 0.813 RESID 84 (T): CA 61.934 61.934 61.118 0.815 RESID 84 (T): CB 68.748 68.748 69.440 -0.692 RESID 84 (T): H 8.228 8.228 8.034 0.194 RESID 85 (S): N 125.178 125.178 120.759 4.419 RESID 85 (S): HA 4.552 4.552 4.386 0.166 RESID 85 (S): C 176.875 176.875 176.303 0.572 RESID 85 (S): CA 57.286 57.286 58.711 -1.425 RESID 85 (S): CB 66.744 66.744 64.137 2.607 RESID 85 (S): H 9.641 9.641 8.398 1.243 RESID 86 (Q): N 121.080 121.080 121.687 -0.607 RESID 86 (Q): HA 4.113 4.113 4.091 0.022 RESID 86 (Q): C 176.393 176.393 176.830 -0.437 RESID 86 (Q): CA 58.290 58.290 58.232 0.058 RESID 86 (Q): CB 28.443 28.443 28.139 0.304 RESID 86 (Q): H 9.379 9.379 8.871 0.508 RESID 87 (L): N 117.582 117.582 118.893 -1.311 RESID 87 (L): HA 4.290 4.290 4.264 0.026 RESID 87 (L): C 175.023 175.023 177.043 -2.020 RESID 87 (L): CA 54.320 54.320 55.036 -0.716 RESID 87 (L): CB 44.277 44.277 42.569 1.708 RESID 87 (L): H 7.352 7.352 7.613 -0.261 RESID 88 (G): N 106.852 106.852 106.307 0.545 RESID 88 (G): C 174.437 174.437 173.505 0.932 RESID 88 (G): CA 44.892 44.892 44.867 0.025 RESID 88 (G): H 7.942 7.942 7.700 0.242 RESID 89 (T): N 109.212 109.212 111.419 -2.207 RESID 89 (T): HA 4.520 4.520 4.447 0.073 RESID 89 (T): C 172.232 172.232 174.215 -1.983 RESID 89 (T): CA 58.639 58.639 60.151 -1.512 RESID 89 (T): CB 70.922 70.922 70.187 0.735 RESID 89 (T): H 7.086 7.086 7.512 -0.426 RESID 90 (I): N 121.192 121.192 125.795 -4.603 RESID 90 (I): HA 4.346 4.346 4.794 -0.448 RESID 90 (I): CA 60.578 60.578 59.522 1.056 RESID 90 (I): CB 38.022 38.022 36.055 1.967 RESID 90 (I): H 8.529 8.529 8.520 0.009 RESID 91 (N): N 123.832 123.832 124.492 -0.660 RESID 91 (N): HA 5.331 5.331 4.982 0.349 RESID 91 (N): C 175.606 175.606 174.259 1.347 RESID 91 (N): CA 50.679 50.679 51.469 -0.790 RESID 91 (N): CB 42.029 42.029 41.257 0.772 RESID 91 (N): H 8.813 8.813 8.249 0.564 RESID 92 (N): N 114.977 114.977 116.540 -1.563 RESID 92 (N): HA 5.730 5.730 5.121 0.609 RESID 92 (N): C 173.714 173.714 173.241 0.473 RESID 92 (N): CA 54.557 54.557 52.902 1.655 RESID 92 (N): CB 42.275 42.275 41.120 1.155 RESID 92 (N): H 8.693 8.693 8.603 0.090 RESID 93 (L): N 120.049 120.049 123.884 -3.835 RESID 93 (L): HA 5.339 5.339 5.099 0.240 RESID 93 (L): C 175.937 175.937 175.315 0.622 RESID 93 (L): CA 53.394 53.394 54.141 -0.747 RESID 93 (L): CB 47.237 47.237 44.766 2.471 RESID 93 (L): H 7.589 7.589 8.162 -0.573 RESID 94 (I): N 124.644 124.644 126.880 -2.236 RESID 94 (I): HA 4.893 4.893 4.567 0.326 RESID 94 (I): C 172.070 172.070 173.868 -1.798 RESID 94 (I): CA 59.250 59.250 59.266 -0.016 RESID 94 (I): CB 42.095 42.095 42.106 -0.011 RESID 94 (I): H 9.266 9.266 9.309 -0.043 RESID 95 (H): N 126.857 126.857 125.460 1.397 RESID 95 (H): HA 5.137 5.137 5.094 0.043 RESID 95 (H): C 174.569 174.569 174.127 0.442 RESID 95 (H): CA 54.357 54.357 54.246 0.111 RESID 95 (H): CB 31.183 31.183 33.149 -1.966 RESID 95 (H): H 8.704 8.704 8.414 0.290 RESID 96 (V): N 128.553 128.553 123.091 5.462 RESID 96 (V): HA 4.149 4.149 4.388 -0.239 RESID 96 (V): C 175.533 175.533 175.141 0.392 RESID 96 (V): CA 62.493 62.493 61.111 1.382 RESID 96 (V): CB 32.371 32.371 34.696 -2.325 RESID 96 (V): H 9.101 9.101 8.608 0.492 RESID 97 (K): N 128.639 128.639 125.572 3.067 RESID 97 (K): HA 4.581 4.581 4.774 -0.193 RESID 97 (K): C 176.045 176.045 175.552 0.493 RESID 97 (K): CA 55.149 55.149 54.087 1.062 RESID 97 (K): CB 34.664 34.664 35.200 -0.536 RESID 97 (K): H 8.715 8.715 8.373 0.342 RESID 98 (K): N 122.779 122.779 123.098 -0.319 RESID 98 (K): HA 4.150 4.150 4.252 -0.102 RESID 98 (K): C 176.953 176.953 177.667 -0.714 RESID 98 (K): CA 57.297 57.297 56.628 0.669 RESID 98 (K): CB 32.857 32.857 32.880 -0.023 RESID 98 (K): H 8.736 8.736 8.582 0.154 RESID 99 (S): N 116.779 116.779 117.808 -1.029 RESID 99 (S): HA 4.378 4.378 4.634 -0.256 RESID 99 (S): C 174.365 174.365 174.914 -0.549 RESID 99 (S): CA 58.599 58.599 59.605 -1.006 RESID 99 (S): CB 63.763 63.763 63.697 0.067 RESID 99 (S): H 8.394 8.394 8.741 -0.347 RESID 100 (D): N 122.456 122.456 121.656 0.800 RESID 100 (D): HA 4.542 4.542 4.702 -0.160 RESID 100 (D): C 175.829 175.829 178.197 -2.368 RESID 100 (D): CA 54.888 54.888 56.484 -1.596 RESID 100 (D): CB 40.971 40.971 40.825 0.146 RESID 100 (D): H 8.289 8.289 8.301 -0.012 RESID 101 (F): N 118.610 118.610 119.089 -0.479 RESID 101 (F): HA 4.605 4.605 4.239 0.366 RESID 101 (F): C 175.336 175.336 175.925 -0.589 RESID 101 (F): CA 57.475 57.475 60.404 -2.929 RESID 101 (F): CB 39.632 39.632 39.465 0.167 RESID 101 (F): H 7.920 7.920 8.070 -0.150 RESID 102 (E): N 122.036 122.036 117.441 4.595 RESID 102 (E): HA 4.210 4.210 4.171 0.039 RESID 102 (E): CA 56.356 56.356 57.505 -1.149 RESID 102 (E): CB 30.629 30.629 29.350 1.279 RESID 102 (E): H 8.133 8.133 8.415 -0.282 RESID 103 (V): N 120.634 120.634 120.962 -0.328 RESID 103 (V): HA 4.050 4.050 4.037 0.013 RESID 103 (V): CA 61.837 61.837 62.189 -0.352 RESID 103 (V): CB 33.191 33.191 32.001 1.190 RESID 103 (V): H 7.929 7.929 7.292 0.637 RESID 104 (F): N 124.373 124.373 127.234 -2.861 RESID 104 (F): HA 4.727 4.727 4.175 0.552 RESID 104 (F): C 174.547 174.547 176.299 -1.752 RESID 104 (F): CA 57.194 57.194 60.242 -3.048 RESID 104 (F): CB 39.987 39.987 39.452 0.535 RESID 104 (F): H 8.343 8.343 8.749 -0.406 N HA C CA CB H RESID 3 (M): 0.190 0.058 0.669 -0.258 -0.274 0.237 RESID 4 (G): -0.894 ----- 0.571 0.774 ----- 0.103 RESID 5 (I): -2.705 -0.239 0.808 0.474 -1.107 -0.257 RESID 6 (R): 1.422 -0.266 0.721 0.555 -1.554 -0.116 RESID 7 (N): 1.764 -0.167 ----- 0.457 0.713 -0.065 RESID 8 (S): -1.310 -0.182 1.146 1.490 -1.314 0.055 RESID 9 (D): -0.592 -0.145 0.866 -0.385 1.123 -0.107 RESID 10 (S): -2.683 -0.086 0.749 1.200 -0.788 0.088 RESID 11 (V): 3.449 -0.089 0.648 -0.799 0.320 -0.397 RESID 12 (K): 0.107 ----- ----- 0.122 0.852 0.303 RESID 13 (P): ----- -0.020 0.676 0.304 0.458 ----- RESID 14 (T): 4.173 0.096 0.124 -0.630 0.558 0.003 RESID 15 (Q): 4.687 -0.151 0.238 0.742 -1.015 0.191 RESID 16 (Q): 4.011 0.011 -0.939 -0.601 0.856 -0.171 RESID 17 (A): 1.860 0.185 -0.894 -0.339 1.212 0.573 RESID 18 (R): -3.953 0.365 -0.823 -1.382 0.885 0.047 RESID 19 (P): ----- 0.168 -0.191 0.542 -0.454 ----- RESID 20 (T): 4.215 -0.264 -0.327 1.391 -0.421 0.856 RESID 21 (V): 0.163 -0.384 0.699 1.520 -1.475 0.112 RESID 22 (I): 1.462 -0.206 -0.519 -0.542 -1.119 -0.256 RESID 23 (R): -1.732 0.590 -0.809 -1.259 1.519 0.015 RESID 24 (W): -3.551 0.087 3.543 -0.353 -0.494 -0.034 RESID 25 (S): 3.742 0.541 ----- 1.695 0.371 1.298 RESID 26 (E): ----- 0.004 0.453 -1.389 -1.790 ----- RESID 27 (G): 0.530 ----- -1.122 -0.764 ----- -0.134 RESID 28 (G): -1.485 ----- -2.044 -0.353 ----- 0.052 RESID 29 (K): 3.238 0.169 0.102 0.659 0.547 1.705 RESID 30 (E): 2.265 -0.195 -0.090 1.018 1.000 1.178 RESID 31 (V): 1.759 -0.249 -0.653 1.436 1.318 -0.371 RESID 32 (F): -0.531 0.055 0.311 -0.650 0.505 -0.060 RESID 33 (I): -2.957 0.270 -0.070 -0.170 1.569 0.521 RESID 34 (S): -4.913 -0.208 -1.608 0.087 0.362 0.354 RESID 35 (G): -0.550 ----- -0.206 1.697 ----- 0.279 RESID 36 (S): -1.947 -0.850 0.644 0.804 -1.074 0.849 RESID 37 (F): 0.731 0.010 -0.586 -1.666 0.096 -0.734 RESID 38 (N): 3.146 0.205 1.810 -0.528 -2.308 -0.380 RESID 39 (N): 0.076 -0.087 -1.894 0.177 -0.059 0.432 RESID 40 (W): -1.247 0.045 1.494 -0.694 -1.756 0.732 RESID 41 (S): -0.255 -0.337 0.029 0.735 0.342 -0.255 RESID 42 (T): -4.653 0.209 0.141 -1.010 1.166 -0.887 RESID 43 (K): ----- 0.358 ----- -0.572 0.515 ----- RESID 44 (I): 1.020 0.318 ----- -0.418 2.538 1.023 RESID 45 (P): ----- -0.240 -0.157 0.650 -0.208 ----- RESID 46 (L): -3.377 0.169 ----- 1.395 0.366 -0.096 RESID 47 (I): -5.559 0.396 -0.292 -1.442 2.247 0.598 RESID 48 (K): -1.136 0.017 1.078 0.442 0.538 0.229 RESID 49 (S): 2.828 0.001 -1.185 0.107 -0.908 0.200 RESID 50 (H): ----- -0.442 ----- -0.149 -2.315 ----- RESID 51 (N): ----- 0.040 ----- 0.176 -0.689 ----- RESID 52 (D): 2.196 0.306 -0.359 0.149 0.265 0.359 RESID 53 (F): -0.994 0.453 -0.394 -1.672 1.718 0.216 RESID 54 (V): 4.244 -0.023 ----- 0.505 0.660 0.398 RESID 55 (A): ----- -0.242 -0.544 0.359 -1.602 ----- RESID 56 (I): -1.355 -0.052 -0.111 0.745 0.091 -0.251 RESID 57 (L): 0.126 0.109 -0.179 -1.412 2.388 0.512 RESID 58 (D): 3.526 -0.106 0.335 -0.722 -1.272 0.313 RESID 59 (L): -0.984 -0.143 0.033 0.401 0.124 -0.077 RESID 60 (P): ----- 0.323 -0.527 -2.513 0.087 ----- RESID 61 (E): 1.808 -0.445 0.869 1.242 -1.502 0.486 RESID 62 (G): -2.824 ----- -1.158 -1.646 ----- 0.200 RESID 63 (E): -4.519 -0.076 1.391 -0.444 -0.398 -0.044 RESID 64 (H): -0.720 -0.084 0.955 0.320 0.286 -0.732 RESID 65 (Q): 2.405 0.627 0.268 -1.308 0.758 -0.230 RESID 66 (Y): 0.564 0.363 -1.058 0.216 -0.026 -0.435 RESID 67 (K): 1.944 -0.510 -1.412 3.482 -0.746 0.869 RESID 68 (F): 2.369 0.421 -0.961 0.850 -1.511 -0.210 RESID 69 (F): 1.892 -0.404 0.886 0.148 -1.241 0.100 RESID 70 (V): 0.493 -0.449 -0.009 0.128 -0.686 1.030 RESID 71 (D): 2.846 -0.099 0.094 0.542 0.857 0.242 RESID 72 (G): -2.557 ----- -0.236 0.173 ----- -0.743 RESID 73 (Q): 1.052 0.176 -0.363 -0.074 -0.218 -0.187 RESID 74 (W): 3.727 0.562 0.246 0.771 -0.166 0.637 RESID 75 (V): 2.675 0.048 -1.806 1.202 0.605 1.448 RESID 76 (H): 0.225 0.351 -1.039 0.506 0.273 -0.701 RESID 77 (D): 1.315 0.194 1.749 -0.316 0.351 2.181 RESID 78 (P): ----- 0.042 0.429 -0.069 -0.147 ----- RESID 79 (S): 3.151 0.064 -1.273 0.487 0.451 0.744 RESID 80 (E): 0.412 0.244 ----- -0.329 0.217 -0.549 RESID 81 (P): ----- -0.096 1.021 0.672 0.086 ----- RESID 82 (V): -3.982 0.595 1.007 -0.441 1.448 0.128 RESID 83 (V): -1.703 -0.272 -1.981 0.899 0.662 0.204 RESID 84 (T): 4.203 -0.177 0.813 0.815 -0.692 0.194 RESID 85 (S): 4.419 0.166 0.572 -1.425 2.607 1.243 RESID 86 (Q): -0.607 0.022 -0.437 0.058 0.304 0.508 RESID 87 (L): -1.311 0.026 -2.020 -0.716 1.708 -0.261 RESID 88 (G): 0.545 ----- 0.932 0.025 ----- 0.242 RESID 89 (T): -2.207 0.073 -1.983 -1.512 0.735 -0.426 RESID 90 (I): -4.603 -0.448 ----- 1.056 1.967 0.009 RESID 91 (N): -0.660 0.349 1.347 -0.790 0.772 0.564 RESID 92 (N): -1.563 0.609 0.473 1.655 1.155 0.090 RESID 93 (L): -3.835 0.240 0.622 -0.747 2.471 -0.573 RESID 94 (I): -2.236 0.326 -1.798 -0.016 -0.011 -0.043 RESID 95 (H): 1.397 0.043 0.442 0.111 -1.966 0.290 RESID 96 (V): 5.462 -0.239 0.392 1.382 -2.325 0.492 RESID 97 (K): 3.067 -0.193 0.493 1.062 -0.536 0.342 RESID 98 (K): -0.319 -0.102 -0.714 0.669 -0.023 0.154 RESID 99 (S): -1.029 -0.256 -0.549 -1.006 0.067 -0.347 RESID 100 (D): 0.800 -0.160 -2.368 -1.596 0.146 -0.012 RESID 101 (F): -0.479 0.366 -0.589 -2.929 0.167 -0.150 RESID 102 (E): 4.595 0.039 ----- -1.149 1.279 -0.282 RESID 103 (V): -0.328 0.013 ----- -0.352 1.190 0.637 RESID 104 (F): -2.861 0.552 -1.752 -3.048 0.535 -0.406 DATA CS_STAT_INFO N RMS: 2.740 ppm Count: 92 Average Difference: -0.134 +/- 2.752 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 108 Average Difference: -0.012 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 1.032 ppm Count: 90 Average Difference: 0.081 +/- 1.034 ppm DATA CS_STAT_INFO CA RMS: 1.050 ppm Count: 103 Average Difference: 0.003 +/- 1.055 ppm DATA CS_STAT_INFO CB RMS: 1.118 ppm Count: 96 Average Difference: -0.123 +/- 1.117 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 92 Average Difference: -0.162 +/- 0.558 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): N 116.886 116.886 123.256 -6.370 RESID 2 (A): HA 4.355 4.355 4.465 -0.110 RESID 2 (A): C 177.706 177.706 177.840 -0.134 RESID 2 (A): CA 52.606 52.606 52.364 0.242 RESID 2 (A): CB 19.392 19.392 19.380 0.012 RESID 2 (A): H 7.160 7.160 7.888 -0.728 RESID 3 (M): N 119.671 119.671 116.985 2.686 RESID 3 (M): HA 4.477 4.477 4.176 0.301 RESID 3 (M): C 176.670 176.670 175.436 1.234 RESID 3 (M): CA 55.587 55.587 55.502 0.085 RESID 3 (M): CB 32.898 32.898 31.014 1.884 RESID 3 (M): H 8.525 8.525 7.994 0.531 RESID 4 (G): N 110.196 110.196 105.929 4.267 RESID 4 (G): C 173.834 173.834 173.786 0.048 RESID 4 (G): CA 45.322 45.322 44.676 0.646 RESID 4 (G): H 8.395 8.395 8.227 0.168 RESID 5 (I): N 120.204 120.204 120.722 -0.518 RESID 5 (I): HA 4.185 4.185 4.254 -0.069 RESID 5 (I): C 176.241 176.241 175.361 0.880 RESID 5 (I): CA 61.105 61.105 61.117 -0.013 RESID 5 (I): CB 38.877 38.877 39.266 -0.389 RESID 5 (I): H 7.986 7.986 8.293 -0.307 RESID 6 (R): N 125.289 125.289 126.609 -1.320 RESID 6 (R): HA 4.371 4.371 4.536 -0.165 RESID 6 (R): C 175.963 175.963 175.494 0.469 RESID 6 (R): CA 55.901 55.901 55.712 0.189 RESID 6 (R): CB 30.913 30.913 31.919 -1.006 RESID 6 (R): H 8.464 8.464 8.422 0.042 RESID 7 (N): N 120.955 120.955 121.392 -0.437 RESID 7 (N): HA 4.702 4.702 4.978 -0.276 RESID 7 (N): CA 53.489 53.489 53.473 0.016 RESID 7 (N): CB 38.921 38.921 38.690 0.231 RESID 7 (N): H 8.552 8.552 8.814 -0.262 RESID 8 (S): N 116.049 116.049 115.547 0.502 RESID 8 (S): HA 4.418 4.418 4.522 -0.104 RESID 8 (S): C 174.411 174.411 174.523 -0.112 RESID 8 (S): CA 58.729 58.729 58.673 0.056 RESID 8 (S): CB 63.748 63.748 63.630 0.117 RESID 8 (S): H 8.369 8.369 8.523 -0.154 RESID 9 (D): N 122.115 122.115 120.741 1.374 RESID 9 (D): HA 4.631 4.631 4.820 -0.189 RESID 9 (D): C 176.309 176.309 175.432 0.877 RESID 9 (D): CA 54.633 54.633 53.233 1.400 RESID 9 (D): CB 41.099 41.099 41.993 -0.894 RESID 9 (D): H 8.336 8.336 8.070 0.266 RESID 10 (S): N 115.473 115.473 115.509 -0.036 RESID 10 (S): HA 4.427 4.427 4.746 -0.319 RESID 10 (S): C 174.344 174.344 173.470 0.874 RESID 10 (S): CA 58.568 58.568 58.032 0.536 RESID 10 (S): CB 63.894 63.894 64.068 -0.174 RESID 10 (S): H 8.140 8.140 8.335 -0.195 RESID 11 (V): N 121.765 121.765 123.734 -1.969 RESID 11 (V): HA 4.111 4.111 4.301 -0.190 RESID 11 (V): C 175.840 175.840 173.986 1.854 RESID 11 (V): CA 62.225 62.225 63.050 -0.825 RESID 11 (V): CB 32.578 32.578 33.087 -0.510 RESID 11 (V): H 8.044 8.044 8.177 -0.133 RESID 12 (K): N 126.665 126.665 125.124 1.541 RESID 12 (K): CA 54.152 54.152 54.507 -0.355 RESID 12 (K): CB 32.576 32.576 31.328 1.248 RESID 12 (K): H 8.357 8.357 8.372 -0.015 RESID 13 (P): HA 4.487 4.487 4.516 -0.029 RESID 13 (P): C 177.048 177.048 176.392 0.656 RESID 13 (P): CA 63.143 63.143 62.831 0.312 RESID 13 (P): CB 32.185 32.185 32.091 0.094 RESID 14 (T): N 114.592 114.592 111.303 3.289 RESID 14 (T): HA 4.280 4.280 4.193 0.087 RESID 14 (T): C 174.490 174.490 174.150 0.340 RESID 14 (T): CA 62.033 62.033 62.980 -0.947 RESID 14 (T): CB 69.818 69.818 69.148 0.670 RESID 14 (T): H 8.235 8.235 8.233 0.002 RESID 15 (Q): N 122.606 122.606 120.437 2.169 RESID 15 (Q): HA 4.370 4.370 4.400 -0.030 RESID 15 (Q): C 175.455 175.455 175.596 -0.141 RESID 15 (Q): CA 55.624 55.624 54.941 0.683 RESID 15 (Q): CB 29.713 29.713 30.377 -0.664 RESID 15 (Q): H 8.382 8.382 8.176 0.206 RESID 16 (Q): N 122.140 122.140 119.372 2.768 RESID 16 (Q): HA 4.287 4.287 4.185 0.102 RESID 16 (Q): C 175.106 175.106 176.295 -1.189 RESID 16 (Q): CA 55.628 55.628 57.433 -1.805 RESID 16 (Q): CB 29.783 29.783 28.927 0.856 RESID 16 (Q): H 8.454 8.454 8.531 -0.077 RESID 17 (A): N 125.456 125.456 122.534 2.922 RESID 17 (A): HA 4.323 4.323 4.122 0.201 RESID 17 (A): C 176.727 176.727 177.403 -0.676 RESID 17 (A): CA 51.835 51.835 52.451 -0.616 RESID 17 (A): CB 19.883 19.883 18.482 1.401 RESID 17 (A): H 8.330 8.330 7.925 0.405 RESID 18 (R): N 122.051 122.051 126.280 -4.229 RESID 18 (R): HA 4.648 4.648 4.271 0.377 RESID 18 (R): C 174.137 174.137 174.871 -0.734 RESID 18 (R): CA 53.331 53.331 54.542 -1.212 RESID 18 (R): CB 30.829 30.829 29.822 1.007 RESID 18 (R): H 8.547 8.547 8.510 0.037 RESID 19 (P): HA 4.612 4.612 4.368 0.244 RESID 19 (P): C 176.168 176.168 176.180 -0.012 RESID 19 (P): CA 63.182 63.182 62.408 0.774 RESID 19 (P): CB 32.172 32.172 32.510 -0.338 RESID 20 (T): N 121.618 121.618 116.052 5.566 RESID 20 (T): HA 4.236 4.236 4.539 -0.303 RESID 20 (T): C 172.353 172.353 172.869 -0.516 RESID 20 (T): CA 63.190 63.190 61.511 1.679 RESID 20 (T): CB 71.081 71.081 71.392 -0.311 RESID 20 (T): H 9.060 9.060 8.044 1.016 RESID 21 (V): N 127.181 127.181 127.315 -0.134 RESID 21 (V): HA 4.594 4.594 4.962 -0.368 RESID 21 (V): C 175.430 175.430 174.639 0.791 RESID 21 (V): CA 61.641 61.641 59.953 1.688 RESID 21 (V): CB 32.330 32.330 33.352 -1.022 RESID 21 (V): H 8.549 8.549 8.455 0.094 RESID 22 (I): N 130.361 130.361 128.163 2.198 RESID 22 (I): HA 4.301 4.301 4.509 -0.208 RESID 22 (I): C 173.845 173.845 174.194 -0.349 RESID 22 (I): CA 59.654 59.654 60.234 -0.580 RESID 22 (I): CB 39.797 39.797 41.100 -1.303 RESID 22 (I): H 8.901 8.901 8.861 0.040 RESID 23 (R): N 125.867 125.867 127.795 -1.928 RESID 23 (R): HA 5.490 5.490 4.972 0.518 RESID 23 (R): C 174.214 174.214 174.982 -0.768 RESID 23 (R): CA 54.176 54.176 55.059 -0.883 RESID 23 (R): CB 34.569 34.569 33.124 1.444 RESID 23 (R): H 8.679 8.679 8.692 -0.013 RESID 24 (W): N 123.202 123.202 130.110 -6.908 RESID 24 (W): HA 4.817 4.817 4.839 -0.022 RESID 24 (W): C 177.268 177.268 173.711 3.557 RESID 24 (W): CA 55.975 55.975 56.073 -0.098 RESID 24 (W): CB 32.275 32.275 32.265 0.010 RESID 24 (W): H 9.130 9.130 9.011 0.119 RESID 25 (S): N 123.632 123.632 121.831 1.801 RESID 25 (S): HA 4.844 4.844 4.664 0.180 RESID 25 (S): CA 58.551 58.551 56.707 1.844 RESID 25 (S): CB 64.237 64.237 64.231 0.006 RESID 25 (S): H 8.828 8.828 8.152 0.676 RESID 26 (E): HA 4.157 4.157 4.278 -0.121 RESID 26 (E): C 175.937 175.937 176.196 -0.259 RESID 26 (E): CA 55.392 55.392 57.090 -1.698 RESID 26 (E): CB 29.303 29.303 31.195 -1.893 RESID 27 (G): N 109.252 109.252 108.073 1.179 RESID 27 (G): C 173.366 173.366 174.460 -1.094 RESID 27 (G): CA 44.659 44.659 45.071 -0.411 RESID 27 (G): H 8.425 8.425 8.403 0.022 RESID 28 (G): N 106.555 106.555 108.098 -1.543 RESID 28 (G): C 172.508 172.508 174.291 -1.783 RESID 28 (G): CA 43.733 43.733 43.946 -0.213 RESID 28 (G): H 7.939 7.939 8.255 -0.316 RESID 29 (K): N 120.690 120.690 116.542 4.148 RESID 29 (K): HA 4.640 4.640 4.546 0.094 RESID 29 (K): C 177.163 177.163 176.336 0.827 RESID 29 (K): CA 58.066 58.066 57.021 1.045 RESID 29 (K): CB 33.892 33.892 33.426 0.466 RESID 29 (K): H 10.041 10.041 8.282 1.759 RESID 30 (E): N 121.716 121.716 119.987 1.729 RESID 30 (E): HA 4.217 4.217 4.413 -0.196 RESID 30 (E): C 173.549 173.549 174.048 -0.499 RESID 30 (E): CA 56.010 56.010 54.905 1.105 RESID 30 (E): CB 32.345 32.345 31.498 0.847 RESID 30 (E): H 8.921 8.921 8.023 0.898 RESID 31 (V): N 124.290 124.290 121.611 2.679 RESID 31 (V): HA 4.465 4.465 4.816 -0.351 RESID 31 (V): C 173.517 173.517 174.511 -0.994 RESID 31 (V): CA 61.509 61.509 59.946 1.563 RESID 31 (V): CB 35.184 35.184 33.687 1.497 RESID 31 (V): H 7.643 7.643 7.994 -0.351 RESID 32 (F): N 124.288 124.288 123.119 1.169 RESID 32 (F): HA 5.579 5.579 5.577 0.002 RESID 32 (F): C 174.810 174.810 174.505 0.305 RESID 32 (F): CA 55.239 55.239 56.074 -0.835 RESID 32 (F): CB 44.416 44.416 43.733 0.683 RESID 32 (F): H 8.907 8.907 8.627 0.280 RESID 33 (I): N 116.983 116.983 119.784 -2.801 RESID 33 (I): HA 5.442 5.442 5.081 0.361 RESID 33 (I): C 173.651 173.651 173.626 0.025 RESID 33 (I): CA 59.494 59.494 59.891 -0.397 RESID 33 (I): CB 43.358 43.358 41.732 1.626 RESID 33 (I): H 9.335 9.335 8.800 0.535 RESID 34 (S): N 117.312 117.312 121.569 -4.257 RESID 34 (S): HA 4.461 4.461 4.607 -0.146 RESID 34 (S): C 170.874 170.874 172.164 -1.290 RESID 34 (S): CA 57.403 57.403 57.178 0.225 RESID 34 (S): CB 66.630 66.630 65.888 0.742 RESID 34 (S): H 8.524 8.524 8.079 0.445 RESID 35 (G): N 107.585 107.585 108.000 -0.415 RESID 35 (G): C 171.975 171.975 172.476 -0.501 RESID 35 (G): CA 45.359 45.359 43.968 1.391 RESID 35 (G): H 7.079 7.079 7.025 0.054 RESID 36 (S): N 114.672 114.672 116.737 -2.065 RESID 36 (S): HA 3.499 3.499 4.198 -0.699 RESID 36 (S): C 177.350 177.350 176.780 0.570 RESID 36 (S): CA 60.910 60.910 61.238 -0.328 RESID 36 (S): CB 62.439 62.439 63.559 -1.120 RESID 36 (S): H 8.875 8.875 7.935 0.940 RESID 37 (F): N 118.700 118.700 118.451 0.249 RESID 37 (F): HA 4.476 4.476 4.433 0.043 RESID 37 (F): C 175.122 175.122 175.472 -0.350 RESID 37 (F): CA 56.991 56.991 58.435 -1.444 RESID 37 (F): CB 38.121 38.121 38.339 -0.218 RESID 37 (F): H 6.555 6.555 7.368 -0.813 RESID 38 (N): N 120.200 120.200 117.768 2.432 RESID 38 (N): HA 4.989 4.989 4.728 0.261 RESID 38 (N): C 176.279 176.279 174.454 1.825 RESID 38 (N): CA 51.275 51.275 51.539 -0.264 RESID 38 (N): CB 37.258 37.258 39.392 -2.134 RESID 38 (N): H 6.515 6.515 7.078 -0.563 RESID 39 (N): N 117.638 117.638 117.831 -0.193 RESID 39 (N): HA 4.354 4.354 4.420 -0.066 RESID 39 (N): C 173.003 173.003 174.965 -1.962 RESID 39 (N): CA 54.843 54.843 54.880 -0.038 RESID 39 (N): CB 37.196 37.196 37.508 -0.312 RESID 39 (N): H 7.890 7.890 7.499 0.391 RESID 40 (W): N 114.019 114.019 114.831 -0.812 RESID 40 (W): HA 4.188 4.188 4.141 0.047 RESID 40 (W): C 177.846 177.846 175.618 2.228 RESID 40 (W): CA 57.367 57.367 58.120 -0.753 RESID 40 (W): CB 24.803 24.803 26.109 -1.306 RESID 40 (W): H 8.359 8.359 7.695 0.664 RESID 41 (S): N 114.771 114.771 113.540 1.231 RESID 41 (S): HA 4.101 4.101 4.381 -0.280 RESID 41 (S): C 174.912 174.912 174.884 0.028 RESID 41 (S): CA 61.121 61.121 60.455 0.666 RESID 41 (S): CB 64.278 64.278 64.390 -0.112 RESID 41 (S): H 7.723 7.723 7.965 -0.242 RESID 42 (T): N 110.598 110.598 115.304 -4.706 RESID 42 (T): HA 4.619 4.619 4.363 0.256 RESID 42 (T): C 173.710 173.710 172.811 0.899 RESID 42 (T): CA 59.875 59.875 60.174 -0.299 RESID 42 (T): CB 71.080 71.080 70.207 0.873 RESID 42 (T): H 7.033 7.033 8.027 -0.994 RESID 43 (K): HA 4.798 4.798 4.305 0.493 RESID 43 (K): CA 55.182 55.182 56.328 -1.146 RESID 43 (K): CB 33.180 33.180 32.194 0.986 RESID 44 (I): N 128.159 128.159 126.365 1.794 RESID 44 (I): HA 4.665 4.665 4.397 0.268 RESID 44 (I): CA 58.649 58.649 59.245 -0.596 RESID 44 (I): CB 40.546 40.546 38.712 1.834 RESID 44 (I): H 9.723 9.723 8.791 0.932 RESID 45 (P): HA 4.326 4.326 4.650 -0.324 RESID 45 (P): C 176.008 176.008 176.186 -0.178 RESID 45 (P): CA 63.150 63.150 62.400 0.750 RESID 45 (P): CB 32.071 32.071 32.123 -0.052 RESID 46 (L): N 122.618 122.618 126.062 -3.444 RESID 46 (L): HA 4.524 4.524 4.340 0.184 RESID 46 (L): CA 55.779 55.779 54.448 1.331 RESID 46 (L): CB 42.887 42.887 42.579 0.308 RESID 46 (L): H 8.210 8.210 8.388 -0.178 RESID 47 (I): N 119.997 119.997 126.959 -6.962 RESID 47 (I): HA 4.386 4.386 4.009 0.377 RESID 47 (I): C 175.817 175.817 176.237 -0.420 RESID 47 (I): CA 59.462 59.462 61.275 -1.813 RESID 47 (I): CB 39.566 39.566 37.433 2.133 RESID 47 (I): H 8.719 8.719 8.109 0.610 RESID 48 (K): N 127.735 127.735 128.722 -0.987 RESID 48 (K): HA 3.938 3.938 3.842 0.096 RESID 48 (K): C 176.291 176.291 176.155 0.136 RESID 48 (K): CA 56.688 56.688 56.567 0.121 RESID 48 (K): CB 32.749 32.749 32.566 0.183 RESID 48 (K): H 8.656 8.656 8.462 0.194 RESID 49 (S): N 122.161 122.161 120.166 1.995 RESID 49 (S): HA 4.395 4.395 4.657 -0.262 RESID 49 (S): C 173.923 173.923 175.032 -1.109 RESID 49 (S): CA 56.646 56.646 56.813 -0.167 RESID 49 (S): CB 63.123 63.123 64.392 -1.269 RESID 49 (S): H 8.629 8.629 8.278 0.351 RESID 50 (H): HA 4.065 4.065 4.416 -0.351 RESID 50 (H): CA 58.070 58.070 57.998 0.072 RESID 50 (H): CB 27.571 27.571 30.168 -2.597 RESID 51 (N): HA 4.731 4.731 4.662 0.069 RESID 51 (N): CA 53.837 53.837 53.475 0.362 RESID 51 (N): CB 39.159 39.159 39.829 -0.670 RESID 52 (D): N 119.232 119.232 117.269 1.963 RESID 52 (D): HA 4.982 4.982 4.634 0.348 RESID 52 (D): C 174.161 174.161 174.339 -0.178 RESID 52 (D): CA 53.613 53.613 53.562 0.051 RESID 52 (D): CB 43.595 43.595 43.322 0.273 RESID 52 (D): H 8.011 8.011 7.658 0.353 RESID 53 (F): N 118.122 118.122 119.163 -1.041 RESID 53 (F): HA 5.186 5.186 4.770 0.416 RESID 53 (F): C 175.296 175.296 175.916 -0.620 RESID 53 (F): CA 57.446 57.446 59.139 -1.693 RESID 53 (F): CB 41.963 41.963 40.097 1.866 RESID 53 (F): H 8.516 8.516 8.333 0.183 RESID 54 (V): N 118.602 118.602 115.286 3.316 RESID 54 (V): HA 5.337 5.337 5.482 -0.145 RESID 54 (V): CA 60.386 60.386 59.385 1.001 RESID 54 (V): CB 36.684 36.684 36.198 0.486 RESID 54 (V): H 9.350 9.350 9.028 0.322 RESID 55 (A): HA 4.728 4.728 4.839 -0.111 RESID 55 (A): C 174.798 174.798 175.276 -0.478 RESID 55 (A): CA 50.792 50.792 51.562 -0.770 RESID 55 (A): CB 21.382 21.382 22.454 -1.072 RESID 56 (I): N 121.147 121.147 124.425 -3.278 RESID 56 (I): HA 4.543 4.543 4.371 0.172 RESID 56 (I): C 175.528 175.528 175.689 -0.161 RESID 56 (I): CA 60.901 60.901 60.537 0.364 RESID 56 (I): CB 38.343 38.343 37.570 0.773 RESID 56 (I): H 8.218 8.218 8.507 -0.289 RESID 57 (L): N 127.262 127.262 128.570 -1.308 RESID 57 (L): HA 4.529 4.529 4.381 0.148 RESID 57 (L): C 175.136 175.136 176.576 -1.440 RESID 57 (L): CA 52.714 52.714 54.021 -1.307 RESID 57 (L): CB 45.291 45.291 43.089 2.202 RESID 57 (L): H 8.808 8.808 8.759 0.049 RESID 58 (D): N 124.321 124.321 120.661 3.660 RESID 58 (D): HA 4.650 4.650 4.823 -0.173 RESID 58 (D): C 174.919 174.919 174.766 0.153 RESID 58 (D): CA 52.987 52.987 53.657 -0.670 RESID 58 (D): CB 39.673 39.673 40.852 -1.179 RESID 58 (D): H 8.593 8.593 8.390 0.203 RESID 59 (L): N 123.969 123.969 123.161 0.808 RESID 59 (L): HA 4.572 4.572 4.695 -0.123 RESID 59 (L): C 175.046 175.046 175.199 -0.153 RESID 59 (L): CA 50.964 50.964 50.585 0.379 RESID 59 (L): CB 42.953 42.953 42.477 0.476 RESID 59 (L): H 7.685 7.685 7.882 -0.197 RESID 60 (P): HA 4.628 4.628 4.320 0.308 RESID 60 (P): C 175.565 175.565 175.987 -0.422 RESID 60 (P): CA 61.577 61.577 64.235 -2.658 RESID 60 (P): CB 32.705 32.705 32.577 0.129 RESID 61 (E): N 119.228 119.228 118.288 0.940 RESID 61 (E): HA 3.887 3.887 4.358 -0.471 RESID 61 (E): C 176.144 176.144 175.059 1.085 RESID 61 (E): CA 57.488 57.488 56.337 1.151 RESID 61 (E): CB 30.276 30.276 31.273 -0.998 RESID 61 (E): H 8.507 8.507 8.053 0.454 RESID 62 (G): N 111.560 111.560 114.818 -3.258 RESID 62 (G): C 171.300 171.300 172.198 -0.898 RESID 62 (G): CA 43.532 43.532 45.370 -1.839 RESID 62 (G): H 8.831 8.831 8.703 0.128 RESID 63 (E): N 119.060 119.060 123.823 -4.763 RESID 63 (E): HA 4.857 4.857 4.909 -0.052 RESID 63 (E): C 175.572 175.572 174.241 1.331 RESID 63 (E): CA 54.917 54.917 55.093 -0.176 RESID 63 (E): CB 31.372 31.372 32.184 -0.812 RESID 63 (E): H 8.015 8.015 8.234 -0.219 RESID 64 (H): N 121.537 121.537 122.582 -1.045 RESID 64 (H): HA 4.852 4.852 5.102 -0.250 RESID 64 (H): C 174.629 174.629 174.125 0.504 RESID 64 (H): CA 55.046 55.046 55.259 -0.213 RESID 64 (H): CB 34.139 34.139 32.982 1.157 RESID 64 (H): H 8.832 8.832 9.396 -0.564 RESID 65 (Q): N 121.618 121.618 120.015 1.603 RESID 65 (Q): HA 5.705 5.705 5.177 0.528 RESID 65 (Q): C 176.317 176.317 175.854 0.463 RESID 65 (Q): CA 53.957 53.957 54.840 -0.883 RESID 65 (Q): CB 32.362 32.362 31.595 0.767 RESID 65 (Q): H 8.684 8.684 8.447 0.237 RESID 66 (Y): N 116.465 116.465 116.637 -0.172 RESID 66 (Y): HA 5.317 5.317 5.163 0.154 RESID 66 (Y): C 171.716 171.716 172.648 -0.932 RESID 66 (Y): CA 56.868 56.868 56.593 0.275 RESID 66 (Y): CB 41.007 41.007 41.130 -0.123 RESID 66 (Y): H 8.943 8.943 9.403 -0.460 RESID 67 (K): N 119.934 119.934 115.698 4.236 RESID 67 (K): HA 4.524 4.524 4.984 -0.460 RESID 67 (K): C 173.050 173.050 174.108 -1.058 RESID 67 (K): CA 57.695 57.695 54.509 3.186 RESID 67 (K): CB 36.637 36.637 36.328 0.309 RESID 67 (K): H 9.087 9.087 8.204 0.883 RESID 68 (F): N 120.459 120.459 117.156 3.303 RESID 68 (F): HA 5.512 5.512 5.102 0.410 RESID 68 (F): C 173.807 173.807 174.638 -0.831 RESID 68 (F): CA 57.137 57.137 56.425 0.712 RESID 68 (F): CB 40.781 40.781 42.661 -1.880 RESID 68 (F): H 7.962 7.962 8.116 -0.154 RESID 69 (F): N 125.179 125.179 123.177 2.002 RESID 69 (F): HA 4.716 4.716 4.972 -0.256 RESID 69 (F): C 174.473 174.473 173.658 0.815 RESID 69 (F): CA 56.297 56.297 56.221 0.076 RESID 69 (F): CB 40.746 40.746 41.849 -1.103 RESID 69 (F): H 8.836 8.836 8.395 0.441 RESID 70 (V): N 127.072 127.072 126.262 0.810 RESID 70 (V): HA 4.389 4.389 4.558 -0.169 RESID 70 (V): C 175.646 175.646 175.613 0.033 RESID 70 (V): CA 60.703 60.703 60.671 0.032 RESID 70 (V): CB 33.685 33.685 34.395 -0.710 RESID 70 (V): H 8.750 8.750 8.224 0.526 RESID 71 (D): N 129.004 129.004 129.374 -0.370 RESID 71 (D): HA 4.281 4.281 4.171 0.110 RESID 71 (D): C 176.141 176.141 176.157 -0.016 RESID 71 (D): CA 55.751 55.751 55.018 0.733 RESID 71 (D): CB 39.670 39.670 40.041 -0.371 RESID 71 (D): H 8.968 8.968 8.781 0.187 RESID 72 (G): N 100.892 100.892 103.671 -2.779 RESID 72 (G): C 173.156 173.156 173.050 0.106 RESID 72 (G): CA 45.467 45.467 44.950 0.517 RESID 72 (G): H 7.532 7.532 8.405 -0.873 RESID 73 (Q): N 117.670 117.670 117.574 0.096 RESID 73 (Q): HA 4.521 4.521 4.486 0.035 RESID 73 (Q): C 174.015 174.015 174.447 -0.432 RESID 73 (Q): CA 53.315 53.315 53.819 -0.504 RESID 73 (Q): CB 31.897 31.897 32.685 -0.789 RESID 73 (Q): H 6.972 6.972 7.301 -0.329 RESID 74 (W): N 124.138 124.138 122.556 1.582 RESID 74 (W): HA 5.693 5.693 5.158 0.535 RESID 74 (W): C 177.147 177.147 177.379 -0.232 RESID 74 (W): CA 57.020 57.020 57.238 -0.218 RESID 74 (W): CB 30.432 30.432 29.852 0.580 RESID 74 (W): H 8.989 8.989 8.720 0.269 RESID 75 (V): N 123.056 123.056 119.872 3.184 RESID 75 (V): HA 4.940 4.940 4.892 0.048 RESID 75 (V): C 172.513 172.513 174.272 -1.759 RESID 75 (V): CA 61.024 61.024 59.866 1.158 RESID 75 (V): CB 36.364 36.364 35.688 0.676 RESID 75 (V): H 9.824 9.824 8.310 1.514 RESID 76 (H): N 120.174 120.174 118.397 1.777 RESID 76 (H): HA 5.581 5.581 5.319 0.262 RESID 76 (H): C 173.141 173.141 173.995 -0.854 RESID 76 (H): CA 54.214 54.214 53.948 0.266 RESID 76 (H): CB 32.942 32.942 32.709 0.234 RESID 76 (H): H 7.732 7.732 8.340 -0.608 RESID 77 (D): N 121.468 121.468 121.837 -0.369 RESID 77 (D): HA 5.148 5.148 4.823 0.325 RESID 77 (D): C 177.178 177.178 175.870 1.308 RESID 77 (D): CA 50.586 50.586 50.214 0.372 RESID 77 (D): CB 42.265 42.265 42.769 -0.504 RESID 77 (D): H 10.724 10.724 8.829 1.895 RESID 78 (P): HA 4.561 4.561 4.547 0.014 RESID 78 (P): C 177.474 177.474 176.659 0.815 RESID 78 (P): CA 64.070 64.070 64.038 0.032 RESID 78 (P): CB 32.341 32.341 32.294 0.047 RESID 79 (S): N 116.156 116.156 112.652 3.504 RESID 79 (S): HA 4.516 4.516 4.510 0.006 RESID 79 (S): C 173.815 173.815 174.728 -0.913 RESID 79 (S): CA 59.325 59.325 59.069 0.256 RESID 79 (S): CB 63.859 63.859 63.528 0.331 RESID 79 (S): H 8.891 8.891 8.520 0.371 RESID 80 (E): N 122.460 122.460 120.928 1.532 RESID 80 (E): HA 5.007 5.007 4.776 0.231 RESID 80 (E): CA 53.408 53.408 53.802 -0.394 RESID 80 (E): CB 30.595 30.595 31.021 -0.426 RESID 80 (E): H 7.367 7.367 7.821 -0.454 RESID 81 (P): HA 4.481 4.481 4.572 -0.091 RESID 81 (P): C 177.067 177.067 175.978 1.089 RESID 81 (P): CA 63.751 63.751 62.957 0.794 RESID 81 (P): CB 32.526 32.526 32.486 0.040 RESID 82 (V): N 114.124 114.124 116.803 -2.679 RESID 82 (V): HA 5.595 5.595 5.108 0.487 RESID 82 (V): C 175.730 175.730 174.993 0.737 RESID 82 (V): CA 58.539 58.539 59.541 -1.002 RESID 82 (V): CB 36.666 36.666 35.106 1.560 RESID 82 (V): H 8.192 8.192 7.895 0.297 RESID 83 (V): N 117.870 117.870 120.784 -2.914 RESID 83 (V): HA 4.441 4.441 4.824 -0.383 RESID 83 (V): C 172.570 172.570 174.501 -1.931 RESID 83 (V): CA 59.813 59.813 59.812 0.001 RESID 83 (V): CB 35.576 35.576 35.546 0.030 RESID 83 (V): H 8.911 8.911 8.774 0.137 RESID 84 (T): N 120.137 120.137 115.997 4.140 RESID 84 (T): HA 4.783 4.783 4.677 0.106 RESID 84 (T): C 175.257 175.257 174.248 1.009 RESID 84 (T): CA 61.934 61.934 60.991 0.943 RESID 84 (T): CB 68.748 68.748 69.993 -1.245 RESID 84 (T): H 8.228 8.228 8.120 0.108 RESID 85 (S): N 125.178 125.178 120.370 4.808 RESID 85 (S): HA 4.552 4.552 4.446 0.106 RESID 85 (S): C 176.875 176.875 176.327 0.548 RESID 85 (S): CA 57.286 57.286 57.783 -0.497 RESID 85 (S): CB 66.744 66.744 64.005 2.739 RESID 85 (S): H 9.641 9.641 8.268 1.373 RESID 86 (Q): N 121.080 121.080 121.321 -0.241 RESID 86 (Q): HA 4.113 4.113 4.140 -0.027 RESID 86 (Q): C 176.393 176.393 176.819 -0.426 RESID 86 (Q): CA 58.290 58.290 57.956 0.334 RESID 86 (Q): CB 28.443 28.443 28.108 0.335 RESID 86 (Q): H 9.379 9.379 8.861 0.518 RESID 87 (L): N 117.582 117.582 119.024 -1.442 RESID 87 (L): HA 4.290 4.290 4.291 -0.001 RESID 87 (L): C 175.023 175.023 177.031 -2.008 RESID 87 (L): CA 54.320 54.320 55.016 -0.695 RESID 87 (L): CB 44.277 44.277 42.566 1.711 RESID 87 (L): H 7.352 7.352 7.650 -0.298 RESID 88 (G): N 106.852 106.852 106.318 0.534 RESID 88 (G): C 174.437 174.437 173.585 0.852 RESID 88 (G): CA 44.892 44.892 44.962 -0.070 RESID 88 (G): H 7.942 7.942 7.508 0.434 RESID 89 (T): N 109.212 109.212 111.928 -2.716 RESID 89 (T): HA 4.520 4.520 4.454 0.066 RESID 89 (T): C 172.232 172.232 174.475 -2.243 RESID 89 (T): CA 58.639 58.639 60.079 -1.440 RESID 89 (T): CB 70.922 70.922 69.908 1.014 RESID 89 (T): H 7.086 7.086 7.436 -0.350 RESID 90 (I): N 121.192 121.192 125.539 -4.347 RESID 90 (I): HA 4.346 4.346 4.495 -0.149 RESID 90 (I): CA 60.578 60.578 60.643 -0.065 RESID 90 (I): CB 38.022 38.022 36.905 1.117 RESID 90 (I): H 8.529 8.529 8.539 -0.010 RESID 91 (N): N 123.832 123.832 124.390 -0.558 RESID 91 (N): HA 5.331 5.331 5.058 0.273 RESID 91 (N): C 175.606 175.606 173.635 1.971 RESID 91 (N): CA 50.679 50.679 51.727 -1.048 RESID 91 (N): CB 42.029 42.029 42.886 -0.857 RESID 91 (N): H 8.813 8.813 8.869 -0.056 RESID 92 (N): N 114.977 114.977 117.043 -2.066 RESID 92 (N): HA 5.730 5.730 5.222 0.508 RESID 92 (N): C 173.714 173.714 173.196 0.518 RESID 92 (N): CA 54.557 54.557 52.714 1.843 RESID 92 (N): CB 42.275 42.275 41.384 0.891 RESID 92 (N): H 8.693 8.693 8.625 0.068 RESID 93 (L): N 120.049 120.049 123.836 -3.787 RESID 93 (L): HA 5.339 5.339 5.134 0.205 RESID 93 (L): C 175.937 175.937 175.325 0.612 RESID 93 (L): CA 53.394 53.394 54.219 -0.826 RESID 93 (L): CB 47.237 47.237 45.014 2.223 RESID 93 (L): H 7.589 7.589 8.011 -0.422 RESID 94 (I): N 124.644 124.644 127.909 -3.265 RESID 94 (I): HA 4.893 4.893 4.637 0.256 RESID 94 (I): C 172.070 172.070 173.963 -1.893 RESID 94 (I): CA 59.250 59.250 59.423 -0.173 RESID 94 (I): CB 42.095 42.095 41.864 0.231 RESID 94 (I): H 9.266 9.266 9.407 -0.141 RESID 95 (H): N 126.857 126.857 126.628 0.229 RESID 95 (H): HA 5.137 5.137 5.219 -0.082 RESID 95 (H): C 174.569 174.569 174.298 0.271 RESID 95 (H): CA 54.357 54.357 54.036 0.321 RESID 95 (H): CB 31.183 31.183 32.630 -1.446 RESID 95 (H): H 8.704 8.704 8.533 0.171 RESID 96 (V): N 128.553 128.553 123.404 5.149 RESID 96 (V): HA 4.149 4.149 4.422 -0.273 RESID 96 (V): C 175.533 175.533 174.941 0.592 RESID 96 (V): CA 62.493 62.493 60.976 1.517 RESID 96 (V): CB 32.371 32.371 34.169 -1.798 RESID 96 (V): H 9.101 9.101 9.151 -0.050 RESID 97 (K): N 128.639 128.639 125.643 2.996 RESID 97 (K): HA 4.581 4.581 4.630 -0.049 RESID 97 (K): C 176.045 176.045 175.365 0.680 RESID 97 (K): CA 55.149 55.149 54.417 0.732 RESID 97 (K): CB 34.664 34.664 35.235 -0.571 RESID 97 (K): H 8.715 8.715 8.351 0.364 RESID 98 (K): N 122.779 122.779 123.265 -0.486 RESID 98 (K): HA 4.150 4.150 4.299 -0.149 RESID 98 (K): C 176.953 176.953 177.939 -0.986 RESID 98 (K): CA 57.297 57.297 56.441 0.856 RESID 98 (K): CB 32.857 32.857 32.551 0.306 RESID 98 (K): H 8.736 8.736 8.776 -0.040 RESID 99 (S): N 116.779 116.779 122.088 -5.309 RESID 99 (S): HA 4.378 4.378 4.418 -0.040 RESID 99 (S): C 174.365 174.365 175.562 -1.197 RESID 99 (S): CA 58.599 58.599 61.316 -2.717 RESID 99 (S): CB 63.763 63.763 63.025 0.738 RESID 99 (S): H 8.394 8.394 8.987 -0.593 RESID 100 (D): N 122.456 122.456 121.673 0.783 RESID 100 (D): HA 4.542 4.542 4.451 0.091 RESID 100 (D): C 175.829 175.829 176.706 -0.877 RESID 100 (D): CA 54.888 54.888 56.153 -1.264 RESID 100 (D): CB 40.971 40.971 40.553 0.418 RESID 100 (D): H 8.289 8.289 8.461 -0.172 RESID 101 (F): N 118.610 118.610 118.218 0.392 RESID 101 (F): HA 4.605 4.605 4.335 0.270 RESID 101 (F): C 175.336 175.336 176.640 -1.304 RESID 101 (F): CA 57.475 57.475 60.099 -2.623 RESID 101 (F): CB 39.632 39.632 39.977 -0.345 RESID 101 (F): H 7.920 7.920 7.707 0.213 RESID 102 (E): N 122.036 122.036 118.090 3.946 RESID 102 (E): HA 4.210 4.210 4.190 0.020 RESID 102 (E): CA 56.356 56.356 57.939 -1.583 RESID 102 (E): CB 30.629 30.629 30.327 0.302 RESID 102 (E): H 8.133 8.133 8.328 -0.195 RESID 103 (V): N 120.634 120.634 120.863 -0.229 RESID 103 (V): HA 4.050 4.050 4.154 -0.104 RESID 103 (V): CA 61.837 61.837 61.223 0.614 RESID 103 (V): CB 33.191 33.191 32.711 0.480 RESID 103 (V): H 7.929 7.929 7.570 0.359 RESID 104 (F): N 124.373 124.373 127.817 -3.444 RESID 104 (F): HA 4.727 4.727 4.207 0.520 RESID 104 (F): C 174.547 174.547 175.598 -1.051 RESID 104 (F): CA 57.194 57.194 60.488 -3.294 RESID 104 (F): CB 39.987 39.987 39.492 0.495 RESID 104 (F): H 8.343 8.343 8.959 -0.616 N HA C CA CB H RESID 3 (M): 2.686 0.301 1.234 0.085 1.884 0.531 RESID 4 (G): 4.267 ----- 0.048 0.646 ----- 0.168 RESID 5 (I): -0.518 -0.069 0.880 -0.013 -0.389 -0.307 RESID 6 (R): -1.320 -0.165 0.469 0.189 -1.006 0.042 RESID 7 (N): -0.437 -0.276 ----- 0.016 0.231 -0.262 RESID 8 (S): 0.502 -0.104 -0.112 0.056 0.117 -0.154 RESID 9 (D): 1.374 -0.189 0.877 1.400 -0.894 0.266 RESID 10 (S): -0.036 -0.319 0.874 0.536 -0.174 -0.195 RESID 11 (V): -1.969 -0.190 1.854 -0.825 -0.510 -0.133 RESID 12 (K): 1.541 ----- ----- -0.355 1.248 -0.015 RESID 13 (P): ----- -0.029 0.656 0.312 0.094 ----- RESID 14 (T): 3.289 0.087 0.340 -0.947 0.670 0.002 RESID 15 (Q): 2.169 -0.030 -0.141 0.683 -0.664 0.206 RESID 16 (Q): 2.768 0.102 -1.189 -1.805 0.856 -0.077 RESID 17 (A): 2.922 0.201 -0.676 -0.616 1.401 0.405 RESID 18 (R): -4.229 0.377 -0.734 -1.212 1.007 0.037 RESID 19 (P): ----- 0.244 -0.012 0.774 -0.338 ----- RESID 20 (T): 5.566 -0.303 -0.516 1.679 -0.311 1.016 RESID 21 (V): -0.134 -0.368 0.791 1.688 -1.022 0.094 RESID 22 (I): 2.198 -0.208 -0.349 -0.580 -1.303 0.040 RESID 23 (R): -1.928 0.518 -0.768 -0.883 1.444 -0.013 RESID 24 (W): -6.908 -0.022 3.557 -0.098 0.010 0.119 RESID 25 (S): 1.801 0.180 ----- 1.844 0.006 0.676 RESID 26 (E): ----- -0.121 -0.259 -1.698 -1.893 ----- RESID 27 (G): 1.179 ----- -1.094 -0.411 ----- 0.022 RESID 28 (G): -1.543 ----- -1.783 -0.213 ----- -0.316 RESID 29 (K): 4.148 0.094 0.827 1.045 0.466 1.759 RESID 30 (E): 1.729 -0.196 -0.499 1.105 0.847 0.898 RESID 31 (V): 2.679 -0.351 -0.994 1.563 1.497 -0.351 RESID 32 (F): 1.169 0.002 0.305 -0.835 0.683 0.280 RESID 33 (I): -2.801 0.361 0.025 -0.397 1.626 0.535 RESID 34 (S): -4.257 -0.146 -1.290 0.225 0.742 0.445 RESID 35 (G): -0.415 ----- -0.501 1.391 ----- 0.054 RESID 36 (S): -2.065 -0.699 0.570 -0.328 -1.120 0.940 RESID 37 (F): 0.249 0.043 -0.350 -1.444 -0.218 -0.813 RESID 38 (N): 2.432 0.261 1.825 -0.264 -2.134 -0.563 RESID 39 (N): -0.193 -0.066 -1.962 -0.038 -0.312 0.391 RESID 40 (W): -0.812 0.047 2.228 -0.753 -1.306 0.664 RESID 41 (S): 1.231 -0.280 0.028 0.666 -0.112 -0.242 RESID 42 (T): -4.706 0.256 0.899 -0.299 0.873 -0.994 RESID 43 (K): ----- 0.493 ----- -1.146 0.986 ----- RESID 44 (I): 1.794 0.268 ----- -0.596 1.834 0.932 RESID 45 (P): ----- -0.324 -0.178 0.750 -0.052 ----- RESID 46 (L): -3.444 0.184 ----- 1.331 0.308 -0.178 RESID 47 (I): -6.962 0.377 -0.420 -1.813 2.133 0.610 RESID 48 (K): -0.987 0.096 0.136 0.121 0.183 0.194 RESID 49 (S): 1.995 -0.262 -1.109 -0.167 -1.269 0.351 RESID 50 (H): ----- -0.351 ----- 0.072 -2.597 ----- RESID 51 (N): ----- 0.069 ----- 0.362 -0.670 ----- RESID 52 (D): 1.963 0.348 -0.178 0.051 0.273 0.353 RESID 53 (F): -1.041 0.416 -0.620 -1.693 1.866 0.183 RESID 54 (V): 3.316 -0.145 ----- 1.001 0.486 0.322 RESID 55 (A): ----- -0.111 -0.478 -0.770 -1.072 ----- RESID 56 (I): -3.278 0.172 -0.161 0.364 0.773 -0.289 RESID 57 (L): -1.308 0.148 -1.440 -1.307 2.202 0.049 RESID 58 (D): 3.660 -0.173 0.153 -0.670 -1.179 0.203 RESID 59 (L): 0.808 -0.123 -0.153 0.379 0.476 -0.197 RESID 60 (P): ----- 0.308 -0.422 -2.658 0.129 ----- RESID 61 (E): 0.940 -0.471 1.085 1.151 -0.998 0.454 RESID 62 (G): -3.258 ----- -0.898 -1.839 ----- 0.128 RESID 63 (E): -4.763 -0.052 1.331 -0.176 -0.812 -0.219 RESID 64 (H): -1.045 -0.250 0.504 -0.213 1.157 -0.564 RESID 65 (Q): 1.603 0.528 0.463 -0.883 0.767 0.237 RESID 66 (Y): -0.172 0.154 -0.932 0.275 -0.123 -0.460 RESID 67 (K): 4.236 -0.460 -1.058 3.186 0.309 0.883 RESID 68 (F): 3.303 0.410 -0.831 0.712 -1.880 -0.154 RESID 69 (F): 2.002 -0.256 0.815 0.076 -1.103 0.441 RESID 70 (V): 0.810 -0.169 0.033 0.032 -0.710 0.526 RESID 71 (D): -0.370 0.110 -0.016 0.733 -0.371 0.187 RESID 72 (G): -2.779 ----- 0.106 0.517 ----- -0.873 RESID 73 (Q): 0.096 0.035 -0.432 -0.504 -0.789 -0.329 RESID 74 (W): 1.582 0.535 -0.232 -0.218 0.580 0.269 RESID 75 (V): 3.184 0.048 -1.759 1.158 0.676 1.514 RESID 76 (H): 1.777 0.262 -0.854 0.266 0.234 -0.608 RESID 77 (D): -0.369 0.325 1.308 0.372 -0.504 1.895 RESID 78 (P): ----- 0.014 0.815 0.032 0.047 ----- RESID 79 (S): 3.504 0.006 -0.913 0.256 0.331 0.371 RESID 80 (E): 1.532 0.231 ----- -0.394 -0.426 -0.454 RESID 81 (P): ----- -0.091 1.089 0.794 0.040 ----- RESID 82 (V): -2.679 0.487 0.737 -1.002 1.560 0.297 RESID 83 (V): -2.914 -0.383 -1.931 0.001 0.030 0.137 RESID 84 (T): 4.140 0.106 1.009 0.943 -1.245 0.108 RESID 85 (S): 4.808 0.106 0.548 -0.497 2.739 1.373 RESID 86 (Q): -0.241 -0.027 -0.426 0.334 0.335 0.518 RESID 87 (L): -1.442 -0.001 -2.008 -0.695 1.711 -0.298 RESID 88 (G): 0.534 ----- 0.852 -0.070 ----- 0.434 RESID 89 (T): -2.716 0.066 -2.243 -1.440 1.014 -0.350 RESID 90 (I): -4.347 -0.149 ----- -0.065 1.117 -0.010 RESID 91 (N): -0.558 0.273 1.971 -1.048 -0.857 -0.056 RESID 92 (N): -2.066 0.508 0.518 1.843 0.891 0.068 RESID 93 (L): -3.787 0.205 0.612 -0.826 2.223 -0.422 RESID 94 (I): -3.265 0.256 -1.893 -0.173 0.231 -0.141 RESID 95 (H): 0.229 -0.082 0.271 0.321 -1.446 0.171 RESID 96 (V): 5.149 -0.273 0.592 1.517 -1.798 -0.050 RESID 97 (K): 2.996 -0.049 0.680 0.732 -0.571 0.364 RESID 98 (K): -0.486 -0.149 -0.986 0.856 0.306 -0.040 RESID 99 (S): -5.309 -0.040 -1.197 -2.717 0.738 -0.593 RESID 100 (D): 0.783 0.091 -0.877 -1.264 0.418 -0.172 RESID 101 (F): 0.392 0.270 -1.304 -2.623 -0.345 0.213 RESID 102 (E): 3.946 0.020 ----- -1.583 0.302 -0.195 RESID 103 (V): -0.229 -0.104 ----- 0.614 0.480 0.359 RESID 104 (F): -3.444 0.520 -1.051 -3.294 0.495 -0.616 DATA CS_STAT_INFO N RMS: 2.831 ppm Count: 92 Average Difference: -0.033 +/- 2.846 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 108 Average Difference: -0.013 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 1.041 ppm Count: 90 Average Difference: 0.072 +/- 1.044 ppm DATA CS_STAT_INFO CA RMS: 1.077 ppm Count: 103 Average Difference: 0.088 +/- 1.079 ppm DATA CS_STAT_INFO CB RMS: 1.057 ppm Count: 96 Average Difference: -0.121 +/- 1.056 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 92 Average Difference: -0.123 +/- 0.527 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): N 116.886 116.886 122.034 -5.148 RESID 2 (A): HA 4.355 4.355 4.521 -0.166 RESID 2 (A): C 177.706 177.706 176.259 1.447 RESID 2 (A): CA 52.606 52.606 51.943 0.663 RESID 2 (A): CB 19.392 19.392 20.022 -0.630 RESID 2 (A): H 7.160 7.160 8.159 -0.999 RESID 3 (M): N 119.671 119.671 120.096 -0.425 RESID 3 (M): HA 4.477 4.477 4.667 -0.190 RESID 3 (M): C 176.670 176.670 175.921 0.749 RESID 3 (M): CA 55.587 55.587 55.646 -0.059 RESID 3 (M): CB 32.898 32.898 33.103 -0.205 RESID 3 (M): H 8.525 8.525 8.303 0.222 RESID 4 (G): N 110.196 110.196 108.947 1.249 RESID 4 (G): C 173.834 173.834 175.081 -1.247 RESID 4 (G): CA 45.322 45.322 45.399 -0.077 RESID 4 (G): H 8.395 8.395 8.354 0.041 RESID 5 (I): N 120.204 120.204 116.756 3.448 RESID 5 (I): HA 4.185 4.185 4.596 -0.411 RESID 5 (I): C 176.241 176.241 175.478 0.763 RESID 5 (I): CA 61.105 61.105 60.239 0.866 RESID 5 (I): CB 38.877 38.877 39.093 -0.216 RESID 5 (I): H 7.986 7.986 7.636 0.350 RESID 6 (R): N 125.289 125.289 123.229 2.060 RESID 6 (R): HA 4.371 4.371 4.279 0.091 RESID 6 (R): C 175.963 175.963 175.079 0.884 RESID 6 (R): CA 55.901 55.901 56.098 -0.197 RESID 6 (R): CB 30.913 30.913 28.655 2.258 RESID 6 (R): H 8.464 8.464 8.243 0.221 RESID 7 (N): N 120.955 120.955 120.980 -0.025 RESID 7 (N): HA 4.702 4.702 4.872 -0.170 RESID 7 (N): CA 53.489 53.489 52.344 1.145 RESID 7 (N): CB 38.921 38.921 40.948 -2.027 RESID 7 (N): H 8.552 8.552 8.128 0.424 RESID 8 (S): N 116.049 116.049 115.482 0.567 RESID 8 (S): HA 4.418 4.418 4.241 0.177 RESID 8 (S): C 174.411 174.411 173.665 0.746 RESID 8 (S): CA 58.729 58.729 60.216 -1.487 RESID 8 (S): CB 63.748 63.748 63.269 0.479 RESID 8 (S): H 8.369 8.369 8.420 -0.051 RESID 9 (D): N 122.115 122.115 122.539 -0.424 RESID 9 (D): HA 4.631 4.631 4.582 0.049 RESID 9 (D): C 176.309 176.309 175.379 0.930 RESID 9 (D): CA 54.633 54.633 55.134 -0.501 RESID 9 (D): CB 41.099 41.099 39.706 1.393 RESID 9 (D): H 8.336 8.336 8.135 0.201 RESID 10 (S): N 115.473 115.473 116.077 -0.604 RESID 10 (S): HA 4.427 4.427 4.606 -0.179 RESID 10 (S): C 174.344 174.344 173.789 0.555 RESID 10 (S): CA 58.568 58.568 57.472 1.096 RESID 10 (S): CB 63.894 63.894 64.757 -0.863 RESID 10 (S): H 8.140 8.140 7.717 0.423 RESID 11 (V): N 121.765 121.765 118.429 3.336 RESID 11 (V): HA 4.111 4.111 4.201 -0.090 RESID 11 (V): C 175.840 175.840 174.368 1.472 RESID 11 (V): CA 62.225 62.225 62.646 -0.421 RESID 11 (V): CB 32.578 32.578 32.155 0.423 RESID 11 (V): H 8.044 8.044 8.797 -0.753 RESID 12 (K): N 126.665 126.665 121.485 5.180 RESID 12 (K): CA 54.152 54.152 54.532 -0.380 RESID 12 (K): CB 32.576 32.576 31.952 0.624 RESID 12 (K): H 8.357 8.357 8.454 -0.097 RESID 13 (P): HA 4.487 4.487 4.476 0.011 RESID 13 (P): C 177.048 177.048 176.360 0.688 RESID 13 (P): CA 63.143 63.143 62.554 0.589 RESID 13 (P): CB 32.185 32.185 32.181 0.004 RESID 14 (T): N 114.592 114.592 113.166 1.426 RESID 14 (T): HA 4.280 4.280 4.454 -0.174 RESID 14 (T): C 174.490 174.490 174.264 0.226 RESID 14 (T): CA 62.033 62.033 62.007 0.026 RESID 14 (T): CB 69.818 69.818 69.336 0.482 RESID 14 (T): H 8.235 8.235 8.125 0.110 RESID 15 (Q): N 122.606 122.606 123.763 -1.157 RESID 15 (Q): HA 4.370 4.370 4.563 -0.193 RESID 15 (Q): C 175.455 175.455 175.911 -0.456 RESID 15 (Q): CA 55.624 55.624 54.553 1.071 RESID 15 (Q): CB 29.713 29.713 30.340 -0.627 RESID 15 (Q): H 8.382 8.382 8.276 0.106 RESID 16 (Q): N 122.140 122.140 121.684 0.456 RESID 16 (Q): HA 4.287 4.287 4.001 0.286 RESID 16 (Q): C 175.106 175.106 176.482 -1.376 RESID 16 (Q): CA 55.628 55.628 57.584 -1.956 RESID 16 (Q): CB 29.783 29.783 28.865 0.918 RESID 16 (Q): H 8.454 8.454 8.702 -0.248 RESID 17 (A): N 125.456 125.456 121.988 3.468 RESID 17 (A): HA 4.323 4.323 4.110 0.213 RESID 17 (A): C 176.727 176.727 177.576 -0.849 RESID 17 (A): CA 51.835 51.835 52.359 -0.524 RESID 17 (A): CB 19.883 19.883 18.376 1.507 RESID 17 (A): H 8.330 8.330 7.850 0.480 RESID 18 (R): N 122.051 122.051 126.606 -4.555 RESID 18 (R): HA 4.648 4.648 4.286 0.362 RESID 18 (R): C 174.137 174.137 174.972 -0.835 RESID 18 (R): CA 53.331 53.331 54.581 -1.250 RESID 18 (R): CB 30.829 30.829 29.915 0.915 RESID 18 (R): H 8.547 8.547 8.030 0.517 RESID 19 (P): HA 4.612 4.612 4.443 0.169 RESID 19 (P): C 176.168 176.168 176.144 0.024 RESID 19 (P): CA 63.182 63.182 62.513 0.669 RESID 19 (P): CB 32.172 32.172 32.453 -0.281 RESID 20 (T): N 121.618 121.618 116.984 4.634 RESID 20 (T): HA 4.236 4.236 4.543 -0.307 RESID 20 (T): C 172.353 172.353 172.899 -0.546 RESID 20 (T): CA 63.190 63.190 61.529 1.661 RESID 20 (T): CB 71.081 71.081 71.368 -0.287 RESID 20 (T): H 9.060 9.060 8.066 0.994 RESID 21 (V): N 127.181 127.181 126.981 0.200 RESID 21 (V): HA 4.594 4.594 4.969 -0.375 RESID 21 (V): C 175.430 175.430 174.688 0.742 RESID 21 (V): CA 61.641 61.641 60.014 1.627 RESID 21 (V): CB 32.330 32.330 33.341 -1.011 RESID 21 (V): H 8.549 8.549 8.446 0.103 RESID 22 (I): N 130.361 130.361 128.293 2.068 RESID 22 (I): HA 4.301 4.301 4.525 -0.224 RESID 22 (I): C 173.845 173.845 174.326 -0.481 RESID 22 (I): CA 59.654 59.654 60.163 -0.509 RESID 22 (I): CB 39.797 39.797 41.079 -1.282 RESID 22 (I): H 8.901 8.901 9.162 -0.261 RESID 23 (R): N 125.867 125.867 127.011 -1.144 RESID 23 (R): HA 5.490 5.490 5.127 0.363 RESID 23 (R): C 174.214 174.214 175.099 -0.885 RESID 23 (R): CA 54.176 54.176 55.255 -1.079 RESID 23 (R): CB 34.569 34.569 33.395 1.174 RESID 23 (R): H 8.679 8.679 8.685 -0.006 RESID 24 (W): N 123.202 123.202 128.166 -4.964 RESID 24 (W): HA 4.817 4.817 4.718 0.099 RESID 24 (W): C 177.268 177.268 173.600 3.668 RESID 24 (W): CA 55.975 55.975 55.809 0.166 RESID 24 (W): CB 32.275 32.275 32.906 -0.631 RESID 24 (W): H 9.130 9.130 9.216 -0.086 RESID 25 (S): N 123.632 123.632 121.233 2.399 RESID 25 (S): HA 4.844 4.844 4.508 0.336 RESID 25 (S): CA 58.551 58.551 57.052 1.499 RESID 25 (S): CB 64.237 64.237 63.738 0.499 RESID 25 (S): H 8.828 8.828 7.851 0.977 RESID 26 (E): HA 4.157 4.157 4.196 -0.039 RESID 26 (E): C 175.937 175.937 175.874 0.063 RESID 26 (E): CA 55.392 55.392 56.615 -1.223 RESID 26 (E): CB 29.303 29.303 31.306 -2.003 RESID 27 (G): N 109.252 109.252 109.505 -0.253 RESID 27 (G): C 173.366 173.366 173.399 -0.033 RESID 27 (G): CA 44.659 44.659 44.971 -0.312 RESID 27 (G): H 8.425 8.425 8.217 0.208 RESID 28 (G): N 106.555 106.555 106.617 -0.062 RESID 28 (G): C 172.508 172.508 174.001 -1.493 RESID 28 (G): CA 43.733 43.733 44.283 -0.550 RESID 28 (G): H 7.939 7.939 7.907 0.032 RESID 29 (K): N 120.690 120.690 119.448 1.242 RESID 29 (K): HA 4.640 4.640 4.508 0.132 RESID 29 (K): C 177.163 177.163 177.232 -0.069 RESID 29 (K): CA 58.066 58.066 58.351 -0.285 RESID 29 (K): CB 33.892 33.892 33.478 0.414 RESID 29 (K): H 10.041 10.041 8.406 1.635 RESID 30 (E): N 121.716 121.716 119.880 1.836 RESID 30 (E): HA 4.217 4.217 4.357 -0.140 RESID 30 (E): C 173.549 173.549 174.023 -0.474 RESID 30 (E): CA 56.010 56.010 55.352 0.658 RESID 30 (E): CB 32.345 32.345 31.330 1.015 RESID 30 (E): H 8.921 8.921 8.254 0.667 RESID 31 (V): N 124.290 124.290 122.285 2.005 RESID 31 (V): HA 4.465 4.465 4.835 -0.370 RESID 31 (V): C 173.517 173.517 174.444 -0.927 RESID 31 (V): CA 61.509 61.509 59.812 1.697 RESID 31 (V): CB 35.184 35.184 33.985 1.199 RESID 31 (V): H 7.643 7.643 7.991 -0.348 RESID 32 (F): N 124.288 124.288 123.579 0.709 RESID 32 (F): HA 5.579 5.579 5.559 0.020 RESID 32 (F): C 174.810 174.810 174.383 0.427 RESID 32 (F): CA 55.239 55.239 56.071 -0.832 RESID 32 (F): CB 44.416 44.416 43.765 0.651 RESID 32 (F): H 8.907 8.907 8.782 0.125 RESID 33 (I): N 116.983 116.983 119.688 -2.705 RESID 33 (I): HA 5.442 5.442 5.095 0.347 RESID 33 (I): C 173.651 173.651 173.753 -0.102 RESID 33 (I): CA 59.494 59.494 59.543 -0.049 RESID 33 (I): CB 43.358 43.358 41.981 1.377 RESID 33 (I): H 9.335 9.335 8.904 0.431 RESID 34 (S): N 117.312 117.312 121.142 -3.830 RESID 34 (S): HA 4.461 4.461 5.065 -0.604 RESID 34 (S): C 170.874 170.874 172.747 -1.873 RESID 34 (S): CA 57.403 57.403 57.464 -0.061 RESID 34 (S): CB 66.630 66.630 66.742 -0.112 RESID 34 (S): H 8.524 8.524 8.153 0.371 RESID 35 (G): N 107.585 107.585 108.701 -1.116 RESID 35 (G): C 171.975 171.975 171.776 0.199 RESID 35 (G): CA 45.359 45.359 43.762 1.597 RESID 35 (G): H 7.079 7.079 8.206 -1.127 RESID 36 (S): N 114.672 114.672 116.728 -2.056 RESID 36 (S): HA 3.499 3.499 4.340 -0.841 RESID 36 (S): C 177.350 177.350 176.751 0.599 RESID 36 (S): CA 60.910 60.910 60.050 0.860 RESID 36 (S): CB 62.439 62.439 63.359 -0.920 RESID 36 (S): H 8.875 8.875 7.979 0.896 RESID 37 (F): N 118.700 118.700 117.831 0.869 RESID 37 (F): HA 4.476 4.476 4.427 0.049 RESID 37 (F): C 175.122 175.122 175.460 -0.338 RESID 37 (F): CA 56.991 56.991 58.482 -1.491 RESID 37 (F): CB 38.121 38.121 38.402 -0.281 RESID 37 (F): H 6.555 6.555 7.287 -0.732 RESID 38 (N): N 120.200 120.200 115.245 4.955 RESID 38 (N): HA 4.989 4.989 4.650 0.339 RESID 38 (N): C 176.279 176.279 174.614 1.665 RESID 38 (N): CA 51.275 51.275 52.020 -0.745 RESID 38 (N): CB 37.258 37.258 40.277 -3.019 RESID 38 (N): H 6.515 6.515 6.911 -0.396 RESID 39 (N): N 117.638 117.638 119.154 -1.516 RESID 39 (N): HA 4.354 4.354 4.477 -0.123 RESID 39 (N): C 173.003 173.003 174.826 -1.823 RESID 39 (N): CA 54.843 54.843 54.810 0.033 RESID 39 (N): CB 37.196 37.196 37.433 -0.237 RESID 39 (N): H 7.890 7.890 7.539 0.351 RESID 40 (W): N 114.019 114.019 113.649 0.370 RESID 40 (W): HA 4.188 4.188 4.153 0.035 RESID 40 (W): C 177.846 177.846 177.100 0.746 RESID 40 (W): CA 57.367 57.367 58.167 -0.800 RESID 40 (W): CB 24.803 24.803 26.191 -1.388 RESID 40 (W): H 8.359 8.359 7.779 0.580 RESID 41 (S): N 114.771 114.771 113.569 1.202 RESID 41 (S): HA 4.101 4.101 4.364 -0.263 RESID 41 (S): C 174.912 174.912 175.098 -0.186 RESID 41 (S): CA 61.121 61.121 60.408 0.713 RESID 41 (S): CB 64.278 64.278 64.616 -0.338 RESID 41 (S): H 7.723 7.723 8.107 -0.384 RESID 42 (T): N 110.598 110.598 115.632 -5.034 RESID 42 (T): HA 4.619 4.619 4.498 0.121 RESID 42 (T): C 173.710 173.710 172.467 1.243 RESID 42 (T): CA 59.875 59.875 60.493 -0.618 RESID 42 (T): CB 71.080 71.080 70.204 0.876 RESID 42 (T): H 7.033 7.033 7.694 -0.661 RESID 43 (K): HA 4.798 4.798 4.795 0.003 RESID 43 (K): CA 55.182 55.182 54.728 0.454 RESID 43 (K): CB 33.180 33.180 32.986 0.194 RESID 44 (I): N 128.159 128.159 126.142 2.017 RESID 44 (I): HA 4.665 4.665 4.331 0.334 RESID 44 (I): CA 58.649 58.649 59.422 -0.773 RESID 44 (I): CB 40.546 40.546 38.410 2.136 RESID 44 (I): H 9.723 9.723 8.486 1.237 RESID 45 (P): HA 4.326 4.326 4.697 -0.371 RESID 45 (P): C 176.008 176.008 176.226 -0.218 RESID 45 (P): CA 63.150 63.150 62.406 0.744 RESID 45 (P): CB 32.071 32.071 32.335 -0.264 RESID 46 (L): N 122.618 122.618 125.391 -2.773 RESID 46 (L): HA 4.524 4.524 4.348 0.176 RESID 46 (L): CA 55.779 55.779 54.386 1.393 RESID 46 (L): CB 42.887 42.887 42.426 0.461 RESID 46 (L): H 8.210 8.210 8.360 -0.150 RESID 47 (I): N 119.997 119.997 126.889 -6.892 RESID 47 (I): HA 4.386 4.386 4.010 0.376 RESID 47 (I): C 175.817 175.817 176.320 -0.503 RESID 47 (I): CA 59.462 59.462 61.190 -1.728 RESID 47 (I): CB 39.566 39.566 37.329 2.237 RESID 47 (I): H 8.719 8.719 8.128 0.591 RESID 48 (K): N 127.735 127.735 129.533 -1.798 RESID 48 (K): HA 3.938 3.938 3.974 -0.036 RESID 48 (K): C 176.291 176.291 175.504 0.787 RESID 48 (K): CA 56.688 56.688 56.483 0.205 RESID 48 (K): CB 32.749 32.749 32.873 -0.124 RESID 48 (K): H 8.656 8.656 8.551 0.105 RESID 49 (S): N 122.161 122.161 119.643 2.518 RESID 49 (S): HA 4.395 4.395 4.611 -0.216 RESID 49 (S): C 173.923 173.923 174.638 -0.715 RESID 49 (S): CA 56.646 56.646 56.773 -0.127 RESID 49 (S): CB 63.123 63.123 64.358 -1.235 RESID 49 (S): H 8.629 8.629 8.197 0.432 RESID 50 (H): HA 4.065 4.065 4.503 -0.438 RESID 50 (H): CA 58.070 58.070 58.333 -0.263 RESID 50 (H): CB 27.571 27.571 29.998 -2.427 RESID 51 (N): HA 4.731 4.731 4.735 -0.004 RESID 51 (N): CA 53.837 53.837 53.959 -0.121 RESID 51 (N): CB 39.159 39.159 40.104 -0.945 RESID 52 (D): N 119.232 119.232 117.143 2.089 RESID 52 (D): HA 4.982 4.982 4.651 0.331 RESID 52 (D): C 174.161 174.161 174.353 -0.192 RESID 52 (D): CA 53.613 53.613 53.412 0.201 RESID 52 (D): CB 43.595 43.595 43.377 0.218 RESID 52 (D): H 8.011 8.011 7.659 0.352 RESID 53 (F): N 118.122 118.122 118.953 -0.831 RESID 53 (F): HA 5.186 5.186 4.807 0.379 RESID 53 (F): C 175.296 175.296 175.493 -0.197 RESID 53 (F): CA 57.446 57.446 58.767 -1.321 RESID 53 (F): CB 41.963 41.963 40.322 1.641 RESID 53 (F): H 8.516 8.516 8.254 0.262 RESID 54 (V): N 118.602 118.602 116.613 1.989 RESID 54 (V): HA 5.337 5.337 5.398 -0.061 RESID 54 (V): CA 60.386 60.386 59.833 0.553 RESID 54 (V): CB 36.684 36.684 35.997 0.687 RESID 54 (V): H 9.350 9.350 9.048 0.302 RESID 55 (A): HA 4.728 4.728 4.939 -0.211 RESID 55 (A): C 174.798 174.798 175.467 -0.669 RESID 55 (A): CA 50.792 50.792 50.696 0.096 RESID 55 (A): CB 21.382 21.382 22.545 -1.163 RESID 56 (I): N 121.147 121.147 125.065 -3.918 RESID 56 (I): HA 4.543 4.543 4.498 0.045 RESID 56 (I): C 175.528 175.528 175.719 -0.191 RESID 56 (I): CA 60.901 60.901 60.672 0.230 RESID 56 (I): CB 38.343 38.343 37.623 0.719 RESID 56 (I): H 8.218 8.218 8.609 -0.391 RESID 57 (L): N 127.262 127.262 128.081 -0.819 RESID 57 (L): HA 4.529 4.529 4.434 0.095 RESID 57 (L): C 175.136 175.136 176.109 -0.973 RESID 57 (L): CA 52.714 52.714 53.801 -1.087 RESID 57 (L): CB 45.291 45.291 43.059 2.232 RESID 57 (L): H 8.808 8.808 8.644 0.164 RESID 58 (D): N 124.321 124.321 119.402 4.919 RESID 58 (D): HA 4.650 4.650 4.732 -0.082 RESID 58 (D): C 174.919 174.919 174.355 0.564 RESID 58 (D): CA 52.987 52.987 52.939 0.048 RESID 58 (D): CB 39.673 39.673 40.334 -0.661 RESID 58 (D): H 8.593 8.593 8.319 0.274 RESID 59 (L): N 123.969 123.969 123.229 0.740 RESID 59 (L): HA 4.572 4.572 4.726 -0.154 RESID 59 (L): C 175.046 175.046 175.243 -0.197 RESID 59 (L): CA 50.964 50.964 50.687 0.277 RESID 59 (L): CB 42.953 42.953 42.358 0.595 RESID 59 (L): H 7.685 7.685 7.878 -0.193 RESID 60 (P): HA 4.628 4.628 4.315 0.313 RESID 60 (P): C 175.565 175.565 176.294 -0.729 RESID 60 (P): CA 61.577 61.577 64.231 -2.654 RESID 60 (P): CB 32.705 32.705 32.525 0.180 RESID 61 (E): N 119.228 119.228 117.104 2.124 RESID 61 (E): HA 3.887 3.887 4.395 -0.508 RESID 61 (E): C 176.144 176.144 175.251 0.893 RESID 61 (E): CA 57.488 57.488 56.384 1.104 RESID 61 (E): CB 30.276 30.276 31.960 -1.684 RESID 61 (E): H 8.507 8.507 8.128 0.379 RESID 62 (G): N 111.560 111.560 113.660 -2.100 RESID 62 (G): C 171.300 171.300 172.314 -1.014 RESID 62 (G): CA 43.532 43.532 45.379 -1.847 RESID 62 (G): H 8.831 8.831 8.330 0.501 RESID 63 (E): N 119.060 119.060 123.052 -3.992 RESID 63 (E): HA 4.857 4.857 4.781 0.076 RESID 63 (E): C 175.572 175.572 174.541 1.031 RESID 63 (E): CA 54.917 54.917 54.821 0.096 RESID 63 (E): CB 31.372 31.372 31.706 -0.334 RESID 63 (E): H 8.015 8.015 8.105 -0.090 RESID 64 (H): N 121.537 121.537 122.618 -1.081 RESID 64 (H): HA 4.852 4.852 4.907 -0.055 RESID 64 (H): C 174.629 174.629 173.640 0.989 RESID 64 (H): CA 55.046 55.046 54.738 0.308 RESID 64 (H): CB 34.139 34.139 33.590 0.549 RESID 64 (H): H 8.832 8.832 9.630 -0.798 RESID 65 (Q): N 121.618 121.618 119.813 1.805 RESID 65 (Q): HA 5.705 5.705 5.094 0.611 RESID 65 (Q): C 176.317 176.317 176.130 0.187 RESID 65 (Q): CA 53.957 53.957 55.600 -1.643 RESID 65 (Q): CB 32.362 32.362 31.410 0.952 RESID 65 (Q): H 8.684 8.684 8.901 -0.217 RESID 66 (Y): N 116.465 116.465 116.100 0.365 RESID 66 (Y): HA 5.317 5.317 4.981 0.336 RESID 66 (Y): C 171.716 171.716 172.884 -1.168 RESID 66 (Y): CA 56.868 56.868 56.709 0.159 RESID 66 (Y): CB 41.007 41.007 40.803 0.204 RESID 66 (Y): H 8.943 8.943 9.292 -0.349 RESID 67 (K): N 119.934 119.934 116.758 3.176 RESID 67 (K): HA 4.524 4.524 5.000 -0.476 RESID 67 (K): C 173.050 173.050 174.948 -1.898 RESID 67 (K): CA 57.695 57.695 54.482 3.213 RESID 67 (K): CB 36.637 36.637 37.771 -1.134 RESID 67 (K): H 9.087 9.087 8.178 0.909 RESID 68 (F): N 120.459 120.459 117.843 2.616 RESID 68 (F): HA 5.512 5.512 5.029 0.483 RESID 68 (F): C 173.807 173.807 174.837 -1.030 RESID 68 (F): CA 57.137 57.137 56.483 0.653 RESID 68 (F): CB 40.781 40.781 42.455 -1.674 RESID 68 (F): H 7.962 7.962 8.414 -0.452 RESID 69 (F): N 125.179 125.179 123.754 1.425 RESID 69 (F): HA 4.716 4.716 4.976 -0.260 RESID 69 (F): C 174.473 174.473 173.710 0.763 RESID 69 (F): CA 56.297 56.297 55.957 0.340 RESID 69 (F): CB 40.746 40.746 41.651 -0.905 RESID 69 (F): H 8.836 8.836 8.828 0.008 RESID 70 (V): N 127.072 127.072 126.515 0.557 RESID 70 (V): HA 4.389 4.389 4.547 -0.158 RESID 70 (V): C 175.646 175.646 175.594 0.052 RESID 70 (V): CA 60.703 60.703 60.889 -0.186 RESID 70 (V): CB 33.685 33.685 33.989 -0.304 RESID 70 (V): H 8.750 8.750 8.410 0.340 RESID 71 (D): N 129.004 129.004 129.173 -0.169 RESID 71 (D): HA 4.281 4.281 4.189 0.092 RESID 71 (D): C 176.141 176.141 176.114 0.027 RESID 71 (D): CA 55.751 55.751 55.223 0.528 RESID 71 (D): CB 39.670 39.670 39.175 0.494 RESID 71 (D): H 8.968 8.968 8.713 0.255 RESID 72 (G): N 100.892 100.892 102.509 -1.617 RESID 72 (G): C 173.156 173.156 173.185 -0.029 RESID 72 (G): CA 45.467 45.467 44.895 0.572 RESID 72 (G): H 7.532 7.532 8.265 -0.733 RESID 73 (Q): N 117.670 117.670 117.399 0.271 RESID 73 (Q): HA 4.521 4.521 4.294 0.227 RESID 73 (Q): C 174.015 174.015 174.315 -0.300 RESID 73 (Q): CA 53.315 53.315 53.791 -0.476 RESID 73 (Q): CB 31.897 31.897 32.688 -0.791 RESID 73 (Q): H 6.972 6.972 7.120 -0.148 RESID 74 (W): N 124.138 124.138 123.053 1.085 RESID 74 (W): HA 5.693 5.693 5.306 0.387 RESID 74 (W): C 177.147 177.147 177.233 -0.086 RESID 74 (W): CA 57.020 57.020 56.867 0.153 RESID 74 (W): CB 30.432 30.432 30.139 0.293 RESID 74 (W): H 8.989 8.989 8.453 0.536 RESID 75 (V): N 123.056 123.056 121.400 1.656 RESID 75 (V): HA 4.940 4.940 4.778 0.162 RESID 75 (V): C 172.513 172.513 174.146 -1.633 RESID 75 (V): CA 61.024 61.024 59.578 1.446 RESID 75 (V): CB 36.364 36.364 35.534 0.830 RESID 75 (V): H 9.824 9.824 8.305 1.519 RESID 76 (H): N 120.174 120.174 118.709 1.465 RESID 76 (H): HA 5.581 5.581 5.261 0.320 RESID 76 (H): C 173.141 173.141 173.922 -0.781 RESID 76 (H): CA 54.214 54.214 53.547 0.667 RESID 76 (H): CB 32.942 32.942 32.757 0.185 RESID 76 (H): H 7.732 7.732 8.376 -0.644 RESID 77 (D): N 121.468 121.468 121.926 -0.458 RESID 77 (D): HA 5.148 5.148 4.938 0.210 RESID 77 (D): C 177.178 177.178 176.019 1.159 RESID 77 (D): CA 50.586 50.586 50.782 -0.196 RESID 77 (D): CB 42.265 42.265 42.520 -0.255 RESID 77 (D): H 10.724 10.724 8.849 1.875 RESID 78 (P): HA 4.561 4.561 4.587 -0.026 RESID 78 (P): C 177.474 177.474 177.201 0.273 RESID 78 (P): CA 64.070 64.070 64.129 -0.059 RESID 78 (P): CB 32.341 32.341 32.380 -0.039 RESID 79 (S): N 116.156 116.156 113.653 2.503 RESID 79 (S): HA 4.516 4.516 4.505 0.011 RESID 79 (S): C 173.815 173.815 174.579 -0.764 RESID 79 (S): CA 59.325 59.325 59.709 -0.384 RESID 79 (S): CB 63.859 63.859 63.939 -0.080 RESID 79 (S): H 8.891 8.891 8.340 0.551 RESID 80 (E): N 122.460 122.460 120.566 1.894 RESID 80 (E): HA 5.007 5.007 4.768 0.239 RESID 80 (E): CA 53.408 53.408 53.815 -0.407 RESID 80 (E): CB 30.595 30.595 30.652 -0.057 RESID 80 (E): H 7.367 7.367 7.841 -0.474 RESID 81 (P): HA 4.481 4.481 4.570 -0.089 RESID 81 (P): C 177.067 177.067 175.969 1.098 RESID 81 (P): CA 63.751 63.751 62.946 0.805 RESID 81 (P): CB 32.526 32.526 32.529 -0.003 RESID 82 (V): N 114.124 114.124 117.053 -2.929 RESID 82 (V): HA 5.595 5.595 5.087 0.508 RESID 82 (V): C 175.730 175.730 175.015 0.715 RESID 82 (V): CA 58.539 58.539 59.628 -1.089 RESID 82 (V): CB 36.666 36.666 35.613 1.053 RESID 82 (V): H 8.192 8.192 7.888 0.304 RESID 83 (V): N 117.870 117.870 118.345 -0.475 RESID 83 (V): HA 4.441 4.441 4.718 -0.277 RESID 83 (V): C 172.570 172.570 175.128 -2.558 RESID 83 (V): CA 59.813 59.813 59.535 0.278 RESID 83 (V): CB 35.576 35.576 34.826 0.750 RESID 83 (V): H 8.911 8.911 8.748 0.163 RESID 84 (T): N 120.137 120.137 116.171 3.966 RESID 84 (T): HA 4.783 4.783 4.878 -0.095 RESID 84 (T): C 175.257 175.257 174.446 0.811 RESID 84 (T): CA 61.934 61.934 61.215 0.719 RESID 84 (T): CB 68.748 68.748 69.258 -0.510 RESID 84 (T): H 8.228 8.228 8.247 -0.019 RESID 85 (S): N 125.178 125.178 121.857 3.321 RESID 85 (S): HA 4.552 4.552 4.336 0.216 RESID 85 (S): C 176.875 176.875 176.093 0.782 RESID 85 (S): CA 57.286 57.286 58.570 -1.284 RESID 85 (S): CB 66.744 66.744 63.599 3.146 RESID 85 (S): H 9.641 9.641 8.903 0.738 RESID 86 (Q): N 121.080 121.080 120.390 0.690 RESID 86 (Q): HA 4.113 4.113 4.225 -0.112 RESID 86 (Q): C 176.393 176.393 176.443 -0.050 RESID 86 (Q): CA 58.290 58.290 58.269 0.021 RESID 86 (Q): CB 28.443 28.443 28.043 0.400 RESID 86 (Q): H 9.379 9.379 8.830 0.549 RESID 87 (L): N 117.582 117.582 114.334 3.248 RESID 87 (L): HA 4.290 4.290 4.807 -0.517 RESID 87 (L): C 175.023 175.023 177.396 -2.373 RESID 87 (L): CA 54.320 54.320 54.392 -0.072 RESID 87 (L): CB 44.277 44.277 41.921 2.356 RESID 87 (L): H 7.352 7.352 7.602 -0.250 RESID 88 (G): N 106.852 106.852 106.899 -0.047 RESID 88 (G): C 174.437 174.437 173.545 0.892 RESID 88 (G): CA 44.892 44.892 45.029 -0.137 RESID 88 (G): H 7.942 7.942 7.652 0.290 RESID 89 (T): N 109.212 109.212 111.758 -2.546 RESID 89 (T): HA 4.520 4.520 4.531 -0.011 RESID 89 (T): C 172.232 172.232 174.237 -2.005 RESID 89 (T): CA 58.639 58.639 60.040 -1.401 RESID 89 (T): CB 70.922 70.922 69.964 0.958 RESID 89 (T): H 7.086 7.086 7.465 -0.379 RESID 90 (I): N 121.192 121.192 126.719 -5.527 RESID 90 (I): HA 4.346 4.346 4.749 -0.403 RESID 90 (I): CA 60.578 60.578 60.172 0.406 RESID 90 (I): CB 38.022 38.022 36.724 1.298 RESID 90 (I): H 8.529 8.529 8.642 -0.113 RESID 91 (N): N 123.832 123.832 124.633 -0.801 RESID 91 (N): HA 5.331 5.331 5.054 0.277 RESID 91 (N): C 175.606 175.606 173.939 1.667 RESID 91 (N): CA 50.679 50.679 51.538 -0.860 RESID 91 (N): CB 42.029 42.029 42.106 -0.077 RESID 91 (N): H 8.813 8.813 8.601 0.212 RESID 92 (N): N 114.977 114.977 116.856 -1.879 RESID 92 (N): HA 5.730 5.730 5.224 0.506 RESID 92 (N): C 173.714 173.714 173.283 0.431 RESID 92 (N): CA 54.557 54.557 52.743 1.814 RESID 92 (N): CB 42.275 42.275 41.225 1.050 RESID 92 (N): H 8.693 8.693 8.513 0.180 RESID 93 (L): N 120.049 120.049 123.704 -3.655 RESID 93 (L): HA 5.339 5.339 5.022 0.317 RESID 93 (L): C 175.937 175.937 175.098 0.839 RESID 93 (L): CA 53.394 53.394 54.301 -0.907 RESID 93 (L): CB 47.237 47.237 45.206 2.031 RESID 93 (L): H 7.589 7.589 8.017 -0.428 RESID 94 (I): N 124.644 124.644 126.320 -1.676 RESID 94 (I): HA 4.893 4.893 4.630 0.263 RESID 94 (I): C 172.070 172.070 173.783 -1.713 RESID 94 (I): CA 59.250 59.250 60.127 -0.877 RESID 94 (I): CB 42.095 42.095 42.043 0.052 RESID 94 (I): H 9.266 9.266 9.198 0.068 RESID 95 (H): N 126.857 126.857 126.482 0.375 RESID 95 (H): HA 5.137 5.137 5.210 -0.073 RESID 95 (H): C 174.569 174.569 174.307 0.262 RESID 95 (H): CA 54.357 54.357 53.959 0.398 RESID 95 (H): CB 31.183 31.183 32.685 -1.502 RESID 95 (H): H 8.704 8.704 8.485 0.219 RESID 96 (V): N 128.553 128.553 122.807 5.746 RESID 96 (V): HA 4.149 4.149 4.370 -0.221 RESID 96 (V): C 175.533 175.533 175.471 0.062 RESID 96 (V): CA 62.493 62.493 60.834 1.659 RESID 96 (V): CB 32.371 32.371 33.027 -0.656 RESID 96 (V): H 9.101 9.101 8.947 0.154 RESID 97 (K): N 128.639 128.639 126.475 2.164 RESID 97 (K): HA 4.581 4.581 4.515 0.066 RESID 97 (K): C 176.045 176.045 175.394 0.651 RESID 97 (K): CA 55.149 55.149 54.800 0.349 RESID 97 (K): CB 34.664 34.664 33.911 0.753 RESID 97 (K): H 8.715 8.715 8.551 0.164 RESID 98 (K): N 122.779 122.779 125.823 -3.044 RESID 98 (K): HA 4.150 4.150 4.552 -0.402 RESID 98 (K): C 176.953 176.953 177.818 -0.865 RESID 98 (K): CA 57.297 57.297 56.318 0.979 RESID 98 (K): CB 32.857 32.857 31.666 1.191 RESID 98 (K): H 8.736 8.736 8.780 -0.044 RESID 99 (S): N 116.779 116.779 122.981 -6.202 RESID 99 (S): HA 4.378 4.378 4.440 -0.062 RESID 99 (S): C 174.365 174.365 174.907 -0.542 RESID 99 (S): CA 58.599 58.599 61.195 -2.596 RESID 99 (S): CB 63.763 63.763 63.115 0.648 RESID 99 (S): H 8.394 8.394 8.451 -0.057 RESID 100 (D): N 122.456 122.456 120.876 1.580 RESID 100 (D): HA 4.542 4.542 4.523 0.019 RESID 100 (D): C 175.829 175.829 177.519 -1.690 RESID 100 (D): CA 54.888 54.888 57.013 -2.125 RESID 100 (D): CB 40.971 40.971 40.891 0.080 RESID 100 (D): H 8.289 8.289 8.484 -0.195 RESID 101 (F): N 118.610 118.610 119.370 -0.760 RESID 101 (F): HA 4.605 4.605 4.347 0.258 RESID 101 (F): C 175.336 175.336 175.776 -0.440 RESID 101 (F): CA 57.475 57.475 59.668 -2.193 RESID 101 (F): CB 39.632 39.632 40.351 -0.719 RESID 101 (F): H 7.920 7.920 7.753 0.167 RESID 102 (E): N 122.036 122.036 119.237 2.799 RESID 102 (E): HA 4.210 4.210 4.416 -0.206 RESID 102 (E): CA 56.356 56.356 55.668 0.688 RESID 102 (E): CB 30.629 30.629 28.977 1.652 RESID 102 (E): H 8.133 8.133 7.845 0.288 RESID 103 (V): N 120.634 120.634 120.522 0.112 RESID 103 (V): HA 4.050 4.050 4.106 -0.056 RESID 103 (V): CA 61.837 61.837 62.261 -0.424 RESID 103 (V): CB 33.191 33.191 32.394 0.797 RESID 103 (V): H 7.929 7.929 7.606 0.323 RESID 104 (F): N 124.373 124.373 127.198 -2.825 RESID 104 (F): HA 4.727 4.727 4.506 0.221 RESID 104 (F): C 174.547 174.547 175.815 -1.268 RESID 104 (F): CA 57.194 57.194 58.797 -1.603 RESID 104 (F): CB 39.987 39.987 39.730 0.257 RESID 104 (F): H 8.343 8.343 8.582 -0.239 N HA C CA CB H RESID 3 (M): -0.425 -0.190 0.749 -0.059 -0.205 0.222 RESID 4 (G): 1.249 ----- -1.247 -0.077 ----- 0.041 RESID 5 (I): 3.448 -0.411 0.763 0.866 -0.216 0.350 RESID 6 (R): 2.060 0.091 0.884 -0.197 2.258 0.221 RESID 7 (N): -0.025 -0.170 ----- 1.145 -2.027 0.424 RESID 8 (S): 0.567 0.177 0.746 -1.487 0.479 -0.051 RESID 9 (D): -0.424 0.049 0.930 -0.501 1.393 0.201 RESID 10 (S): -0.604 -0.179 0.555 1.096 -0.863 0.423 RESID 11 (V): 3.336 -0.090 1.472 -0.421 0.423 -0.753 RESID 12 (K): 5.180 ----- ----- -0.380 0.624 -0.097 RESID 13 (P): ----- 0.011 0.688 0.589 0.004 ----- RESID 14 (T): 1.426 -0.174 0.226 0.026 0.482 0.110 RESID 15 (Q): -1.157 -0.193 -0.456 1.071 -0.627 0.106 RESID 16 (Q): 0.456 0.286 -1.376 -1.956 0.918 -0.248 RESID 17 (A): 3.468 0.213 -0.849 -0.524 1.507 0.480 RESID 18 (R): -4.555 0.362 -0.835 -1.250 0.915 0.517 RESID 19 (P): ----- 0.169 0.024 0.669 -0.281 ----- RESID 20 (T): 4.634 -0.307 -0.546 1.661 -0.287 0.994 RESID 21 (V): 0.200 -0.375 0.742 1.627 -1.011 0.103 RESID 22 (I): 2.068 -0.224 -0.481 -0.509 -1.282 -0.261 RESID 23 (R): -1.144 0.363 -0.885 -1.079 1.174 -0.006 RESID 24 (W): -4.964 0.099 3.668 0.166 -0.631 -0.086 RESID 25 (S): 2.399 0.336 ----- 1.499 0.499 0.977 RESID 26 (E): ----- -0.039 0.063 -1.223 -2.003 ----- RESID 27 (G): -0.253 ----- -0.033 -0.312 ----- 0.208 RESID 28 (G): -0.062 ----- -1.493 -0.550 ----- 0.032 RESID 29 (K): 1.242 0.132 -0.069 -0.285 0.414 1.635 RESID 30 (E): 1.836 -0.140 -0.474 0.658 1.015 0.667 RESID 31 (V): 2.005 -0.370 -0.927 1.697 1.199 -0.348 RESID 32 (F): 0.709 0.020 0.427 -0.832 0.651 0.125 RESID 33 (I): -2.705 0.347 -0.102 -0.049 1.377 0.431 RESID 34 (S): -3.830 -0.604 -1.873 -0.061 -0.112 0.371 RESID 35 (G): -1.116 ----- 0.199 1.597 ----- -1.127 RESID 36 (S): -2.056 -0.841 0.599 0.860 -0.920 0.896 RESID 37 (F): 0.869 0.049 -0.338 -1.491 -0.281 -0.732 RESID 38 (N): 4.955 0.339 1.665 -0.745 -3.019 -0.396 RESID 39 (N): -1.516 -0.123 -1.823 0.033 -0.237 0.351 RESID 40 (W): 0.370 0.035 0.746 -0.800 -1.388 0.580 RESID 41 (S): 1.202 -0.263 -0.186 0.713 -0.338 -0.384 RESID 42 (T): -5.034 0.121 1.243 -0.618 0.876 -0.661 RESID 43 (K): ----- 0.003 ----- 0.454 0.194 ----- RESID 44 (I): 2.017 0.334 ----- -0.773 2.136 1.237 RESID 45 (P): ----- -0.371 -0.218 0.744 -0.264 ----- RESID 46 (L): -2.773 0.176 ----- 1.393 0.461 -0.150 RESID 47 (I): -6.892 0.376 -0.503 -1.728 2.237 0.591 RESID 48 (K): -1.798 -0.036 0.787 0.205 -0.124 0.105 RESID 49 (S): 2.518 -0.216 -0.715 -0.127 -1.235 0.432 RESID 50 (H): ----- -0.438 ----- -0.263 -2.427 ----- RESID 51 (N): ----- -0.004 ----- -0.121 -0.945 ----- RESID 52 (D): 2.089 0.331 -0.192 0.201 0.218 0.352 RESID 53 (F): -0.831 0.379 -0.197 -1.321 1.641 0.262 RESID 54 (V): 1.989 -0.061 ----- 0.553 0.687 0.302 RESID 55 (A): ----- -0.211 -0.669 0.096 -1.163 ----- RESID 56 (I): -3.918 0.045 -0.191 0.230 0.719 -0.391 RESID 57 (L): -0.819 0.095 -0.973 -1.087 2.232 0.164 RESID 58 (D): 4.919 -0.082 0.564 0.048 -0.661 0.274 RESID 59 (L): 0.740 -0.154 -0.197 0.277 0.595 -0.193 RESID 60 (P): ----- 0.313 -0.729 -2.654 0.180 ----- RESID 61 (E): 2.124 -0.508 0.893 1.104 -1.684 0.379 RESID 62 (G): -2.100 ----- -1.014 -1.847 ----- 0.501 RESID 63 (E): -3.992 0.076 1.031 0.096 -0.334 -0.090 RESID 64 (H): -1.081 -0.055 0.989 0.308 0.549 -0.798 RESID 65 (Q): 1.805 0.611 0.187 -1.643 0.952 -0.217 RESID 66 (Y): 0.365 0.336 -1.168 0.159 0.204 -0.349 RESID 67 (K): 3.176 -0.476 -1.898 3.213 -1.134 0.909 RESID 68 (F): 2.616 0.483 -1.030 0.653 -1.674 -0.452 RESID 69 (F): 1.425 -0.260 0.763 0.340 -0.905 0.008 RESID 70 (V): 0.557 -0.158 0.052 -0.186 -0.304 0.340 RESID 71 (D): -0.169 0.092 0.027 0.528 0.494 0.255 RESID 72 (G): -1.617 ----- -0.029 0.572 ----- -0.733 RESID 73 (Q): 0.271 0.227 -0.300 -0.476 -0.791 -0.148 RESID 74 (W): 1.085 0.387 -0.086 0.153 0.293 0.536 RESID 75 (V): 1.656 0.162 -1.633 1.446 0.830 1.519 RESID 76 (H): 1.465 0.320 -0.781 0.667 0.185 -0.644 RESID 77 (D): -0.458 0.210 1.159 -0.196 -0.255 1.875 RESID 78 (P): ----- -0.026 0.273 -0.059 -0.039 ----- RESID 79 (S): 2.503 0.011 -0.764 -0.384 -0.080 0.551 RESID 80 (E): 1.894 0.239 ----- -0.407 -0.057 -0.474 RESID 81 (P): ----- -0.089 1.098 0.805 -0.003 ----- RESID 82 (V): -2.929 0.508 0.715 -1.089 1.053 0.304 RESID 83 (V): -0.475 -0.277 -2.558 0.278 0.750 0.163 RESID 84 (T): 3.966 -0.095 0.811 0.719 -0.510 -0.019 RESID 85 (S): 3.321 0.216 0.782 -1.284 3.146 0.738 RESID 86 (Q): 0.690 -0.112 -0.050 0.021 0.400 0.549 RESID 87 (L): 3.248 -0.517 -2.373 -0.072 2.356 -0.250 RESID 88 (G): -0.047 ----- 0.892 -0.137 ----- 0.290 RESID 89 (T): -2.546 -0.011 -2.005 -1.401 0.958 -0.379 RESID 90 (I): -5.527 -0.403 ----- 0.406 1.298 -0.113 RESID 91 (N): -0.801 0.277 1.667 -0.860 -0.077 0.212 RESID 92 (N): -1.879 0.506 0.431 1.814 1.050 0.180 RESID 93 (L): -3.655 0.317 0.839 -0.907 2.031 -0.428 RESID 94 (I): -1.676 0.263 -1.713 -0.877 0.052 0.068 RESID 95 (H): 0.375 -0.073 0.262 0.398 -1.502 0.219 RESID 96 (V): 5.746 -0.221 0.062 1.659 -0.656 0.154 RESID 97 (K): 2.164 0.066 0.651 0.349 0.753 0.164 RESID 98 (K): -3.044 -0.402 -0.865 0.979 1.191 -0.044 RESID 99 (S): -6.202 -0.062 -0.542 -2.596 0.648 -0.057 RESID 100 (D): 1.580 0.019 -1.690 -2.125 0.080 -0.195 RESID 101 (F): -0.760 0.258 -0.440 -2.193 -0.719 0.167 RESID 102 (E): 2.799 -0.206 ----- 0.688 1.652 0.288 RESID 103 (V): 0.112 -0.056 ----- -0.424 0.797 0.323 RESID 104 (F): -2.825 0.221 -1.268 -1.603 0.257 -0.239 DATA CS_STAT_INFO N RMS: 2.685 ppm Count: 92 Average Difference: -0.098 +/- 2.698 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 108 Average Difference: 0.015 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 1.039 ppm Count: 90 Average Difference: 0.089 +/- 1.041 ppm DATA CS_STAT_INFO CA RMS: 1.038 ppm Count: 103 Average Difference: 0.059 +/- 1.041 ppm DATA CS_STAT_INFO CB RMS: 1.113 ppm Count: 96 Average Difference: -0.162 +/- 1.107 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 92 Average Difference: -0.134 +/- 0.527 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): N 116.886 116.886 124.025 -7.139 RESID 2 (A): HA 4.355 4.355 4.692 -0.337 RESID 2 (A): C 177.706 177.706 176.732 0.974 RESID 2 (A): CA 52.606 52.606 52.312 0.294 RESID 2 (A): CB 19.392 19.392 18.914 0.478 RESID 2 (A): H 7.160 7.160 8.271 -1.111 RESID 3 (M): N 119.671 119.671 121.600 -1.929 RESID 3 (M): HA 4.477 4.477 4.631 -0.154 RESID 3 (M): C 176.670 176.670 176.032 0.638 RESID 3 (M): CA 55.587 55.587 55.309 0.278 RESID 3 (M): CB 32.898 32.898 32.979 -0.081 RESID 3 (M): H 8.525 8.525 8.442 0.083 RESID 4 (G): N 110.196 110.196 112.527 -2.331 RESID 4 (G): C 173.834 173.834 172.805 1.029 RESID 4 (G): CA 45.322 45.322 44.931 0.391 RESID 4 (G): H 8.395 8.395 8.383 0.012 RESID 5 (I): N 120.204 120.204 120.576 -0.372 RESID 5 (I): HA 4.185 4.185 4.533 -0.348 RESID 5 (I): C 176.241 176.241 175.338 0.903 RESID 5 (I): CA 61.105 61.105 61.071 0.034 RESID 5 (I): CB 38.877 38.877 40.321 -1.444 RESID 5 (I): H 7.986 7.986 8.369 -0.383 RESID 6 (R): N 125.289 125.289 125.004 0.285 RESID 6 (R): HA 4.371 4.371 4.624 -0.253 RESID 6 (R): C 175.963 175.963 175.392 0.571 RESID 6 (R): CA 55.901 55.901 54.789 1.112 RESID 6 (R): CB 30.913 30.913 31.891 -0.978 RESID 6 (R): H 8.464 8.464 8.457 0.007 RESID 7 (N): N 120.955 120.955 118.310 2.645 RESID 7 (N): HA 4.702 4.702 4.697 0.005 RESID 7 (N): CA 53.489 53.489 53.880 -0.391 RESID 7 (N): CB 38.921 38.921 39.059 -0.138 RESID 7 (N): H 8.552 8.552 8.247 0.305 RESID 8 (S): N 116.049 116.049 113.686 2.363 RESID 8 (S): HA 4.418 4.418 4.736 -0.318 RESID 8 (S): C 174.411 174.411 172.601 1.810 RESID 8 (S): CA 58.729 58.729 57.528 1.201 RESID 8 (S): CB 63.748 63.748 64.697 -0.949 RESID 8 (S): H 8.369 8.369 8.471 -0.102 RESID 9 (D): N 122.115 122.115 121.514 0.601 RESID 9 (D): HA 4.631 4.631 4.850 -0.219 RESID 9 (D): C 176.309 176.309 175.175 1.134 RESID 9 (D): CA 54.633 54.633 55.067 -0.434 RESID 9 (D): CB 41.099 41.099 41.317 -0.218 RESID 9 (D): H 8.336 8.336 8.673 -0.337 RESID 10 (S): N 115.473 115.473 113.028 2.445 RESID 10 (S): HA 4.427 4.427 4.599 -0.172 RESID 10 (S): C 174.344 174.344 172.816 1.528 RESID 10 (S): CA 58.568 58.568 57.627 0.942 RESID 10 (S): CB 63.894 63.894 64.838 -0.944 RESID 10 (S): H 8.140 8.140 8.125 0.015 RESID 11 (V): N 121.765 121.765 121.211 0.554 RESID 11 (V): HA 4.111 4.111 4.353 -0.242 RESID 11 (V): C 175.840 175.840 175.016 0.824 RESID 11 (V): CA 62.225 62.225 62.087 0.138 RESID 11 (V): CB 32.578 32.578 33.088 -0.510 RESID 11 (V): H 8.044 8.044 8.353 -0.309 RESID 12 (K): N 126.665 126.665 125.866 0.799 RESID 12 (K): CA 54.152 54.152 54.167 -0.015 RESID 12 (K): CB 32.576 32.576 32.673 -0.097 RESID 12 (K): H 8.357 8.357 8.226 0.131 RESID 13 (P): HA 4.487 4.487 4.549 -0.062 RESID 13 (P): C 177.048 177.048 176.114 0.934 RESID 13 (P): CA 63.143 63.143 62.926 0.217 RESID 13 (P): CB 32.185 32.185 32.083 0.102 RESID 14 (T): N 114.592 114.592 112.140 2.452 RESID 14 (T): HA 4.280 4.280 4.304 -0.024 RESID 14 (T): C 174.490 174.490 174.601 -0.111 RESID 14 (T): CA 62.033 62.033 62.055 -0.022 RESID 14 (T): CB 69.818 69.818 69.384 0.434 RESID 14 (T): H 8.235 8.235 8.255 -0.020 RESID 15 (Q): N 122.606 122.606 118.059 4.547 RESID 15 (Q): HA 4.370 4.370 4.483 -0.113 RESID 15 (Q): C 175.455 175.455 175.752 -0.297 RESID 15 (Q): CA 55.624 55.624 54.945 0.679 RESID 15 (Q): CB 29.713 29.713 30.402 -0.690 RESID 15 (Q): H 8.382 8.382 8.127 0.255 RESID 16 (Q): N 122.140 122.140 119.525 2.615 RESID 16 (Q): HA 4.287 4.287 4.158 0.129 RESID 16 (Q): C 175.106 175.106 176.570 -1.464 RESID 16 (Q): CA 55.628 55.628 57.283 -1.655 RESID 16 (Q): CB 29.783 29.783 28.785 0.998 RESID 16 (Q): H 8.454 8.454 8.564 -0.110 RESID 17 (A): N 125.456 125.456 123.360 2.096 RESID 17 (A): HA 4.323 4.323 4.137 0.186 RESID 17 (A): C 176.727 176.727 177.626 -0.899 RESID 17 (A): CA 51.835 51.835 52.428 -0.594 RESID 17 (A): CB 19.883 19.883 18.575 1.308 RESID 17 (A): H 8.330 8.330 7.821 0.509 RESID 18 (R): N 122.051 122.051 126.120 -4.069 RESID 18 (R): HA 4.648 4.648 4.288 0.360 RESID 18 (R): C 174.137 174.137 174.902 -0.765 RESID 18 (R): CA 53.331 53.331 54.191 -0.860 RESID 18 (R): CB 30.829 30.829 29.467 1.362 RESID 18 (R): H 8.547 8.547 8.537 0.010 RESID 19 (P): HA 4.612 4.612 4.361 0.251 RESID 19 (P): C 176.168 176.168 176.095 0.073 RESID 19 (P): CA 63.182 63.182 62.493 0.689 RESID 19 (P): CB 32.172 32.172 32.414 -0.242 RESID 20 (T): N 121.618 121.618 116.580 5.038 RESID 20 (T): HA 4.236 4.236 4.505 -0.269 RESID 20 (T): C 172.353 172.353 172.791 -0.438 RESID 20 (T): CA 63.190 63.190 61.508 1.682 RESID 20 (T): CB 71.081 71.081 71.413 -0.332 RESID 20 (T): H 9.060 9.060 8.084 0.976 RESID 21 (V): N 127.181 127.181 127.183 -0.002 RESID 21 (V): HA 4.594 4.594 4.953 -0.359 RESID 21 (V): C 175.430 175.430 174.772 0.658 RESID 21 (V): CA 61.641 61.641 60.261 1.380 RESID 21 (V): CB 32.330 32.330 33.840 -1.510 RESID 21 (V): H 8.549 8.549 8.423 0.126 RESID 22 (I): N 130.361 130.361 129.461 0.900 RESID 22 (I): HA 4.301 4.301 4.511 -0.210 RESID 22 (I): C 173.845 173.845 174.272 -0.427 RESID 22 (I): CA 59.654 59.654 60.128 -0.474 RESID 22 (I): CB 39.797 39.797 40.990 -1.193 RESID 22 (I): H 8.901 8.901 8.690 0.211 RESID 23 (R): N 125.867 125.867 126.803 -0.936 RESID 23 (R): HA 5.490 5.490 5.010 0.480 RESID 23 (R): C 174.214 174.214 175.058 -0.844 RESID 23 (R): CA 54.176 54.176 55.083 -0.907 RESID 23 (R): CB 34.569 34.569 33.124 1.445 RESID 23 (R): H 8.679 8.679 8.660 0.019 RESID 24 (W): N 123.202 123.202 130.400 -7.198 RESID 24 (W): HA 4.817 4.817 4.855 -0.038 RESID 24 (W): C 177.268 177.268 173.944 3.324 RESID 24 (W): CA 55.975 55.975 55.779 0.196 RESID 24 (W): CB 32.275 32.275 31.720 0.555 RESID 24 (W): H 9.130 9.130 9.235 -0.105 RESID 25 (S): N 123.632 123.632 121.845 1.787 RESID 25 (S): HA 4.844 4.844 4.494 0.350 RESID 25 (S): CA 58.551 58.551 57.057 1.494 RESID 25 (S): CB 64.237 64.237 64.713 -0.476 RESID 25 (S): H 8.828 8.828 8.144 0.684 RESID 26 (E): HA 4.157 4.157 4.264 -0.107 RESID 26 (E): C 175.937 175.937 176.031 -0.094 RESID 26 (E): CA 55.392 55.392 56.847 -1.455 RESID 26 (E): CB 29.303 29.303 31.177 -1.874 RESID 27 (G): N 109.252 109.252 108.503 0.749 RESID 27 (G): C 173.366 173.366 173.601 -0.235 RESID 27 (G): CA 44.659 44.659 45.054 -0.395 RESID 27 (G): H 8.425 8.425 8.462 -0.037 RESID 28 (G): N 106.555 106.555 106.781 -0.226 RESID 28 (G): C 172.508 172.508 174.437 -1.929 RESID 28 (G): CA 43.733 43.733 43.927 -0.194 RESID 28 (G): H 7.939 7.939 8.129 -0.190 RESID 29 (K): N 120.690 120.690 119.235 1.455 RESID 29 (K): HA 4.640 4.640 4.466 0.174 RESID 29 (K): C 177.163 177.163 176.932 0.231 RESID 29 (K): CA 58.066 58.066 57.783 0.283 RESID 29 (K): CB 33.892 33.892 33.197 0.695 RESID 29 (K): H 10.041 10.041 8.520 1.521 RESID 30 (E): N 121.716 121.716 119.691 2.025 RESID 30 (E): HA 4.217 4.217 4.337 -0.120 RESID 30 (E): C 173.549 173.549 174.148 -0.599 RESID 30 (E): CA 56.010 56.010 55.390 0.620 RESID 30 (E): CB 32.345 32.345 30.970 1.375 RESID 30 (E): H 8.921 8.921 8.066 0.855 RESID 31 (V): N 124.290 124.290 122.433 1.857 RESID 31 (V): HA 4.465 4.465 4.851 -0.386 RESID 31 (V): C 173.517 173.517 174.461 -0.944 RESID 31 (V): CA 61.509 61.509 59.916 1.593 RESID 31 (V): CB 35.184 35.184 33.683 1.501 RESID 31 (V): H 7.643 7.643 8.045 -0.402 RESID 32 (F): N 124.288 124.288 124.052 0.236 RESID 32 (F): HA 5.579 5.579 5.453 0.126 RESID 32 (F): C 174.810 174.810 174.319 0.491 RESID 32 (F): CA 55.239 55.239 56.147 -0.908 RESID 32 (F): CB 44.416 44.416 43.799 0.617 RESID 32 (F): H 8.907 8.907 8.801 0.106 RESID 33 (I): N 116.983 116.983 119.561 -2.578 RESID 33 (I): HA 5.442 5.442 5.260 0.182 RESID 33 (I): C 173.651 173.651 173.683 -0.032 RESID 33 (I): CA 59.494 59.494 59.601 -0.107 RESID 33 (I): CB 43.358 43.358 42.089 1.270 RESID 33 (I): H 9.335 9.335 9.057 0.278 RESID 34 (S): N 117.312 117.312 120.464 -3.152 RESID 34 (S): HA 4.461 4.461 4.678 -0.217 RESID 34 (S): C 170.874 170.874 172.308 -1.434 RESID 34 (S): CA 57.403 57.403 57.568 -0.165 RESID 34 (S): CB 66.630 66.630 66.254 0.376 RESID 34 (S): H 8.524 8.524 8.253 0.271 RESID 35 (G): N 107.585 107.585 107.711 -0.126 RESID 35 (G): C 171.975 171.975 172.442 -0.467 RESID 35 (G): CA 45.359 45.359 43.692 1.667 RESID 35 (G): H 7.079 7.079 6.852 0.227 RESID 36 (S): N 114.672 114.672 117.336 -2.664 RESID 36 (S): HA 3.499 3.499 4.283 -0.784 RESID 36 (S): C 177.350 177.350 176.773 0.577 RESID 36 (S): CA 60.910 60.910 61.289 -0.380 RESID 36 (S): CB 62.439 62.439 63.571 -1.132 RESID 36 (S): H 8.875 8.875 8.074 0.801 RESID 37 (F): N 118.700 118.700 117.398 1.302 RESID 37 (F): HA 4.476 4.476 4.445 0.031 RESID 37 (F): C 175.122 175.122 175.609 -0.487 RESID 37 (F): CA 56.991 56.991 58.283 -1.292 RESID 37 (F): CB 38.121 38.121 38.175 -0.054 RESID 37 (F): H 6.555 6.555 7.270 -0.715 RESID 38 (N): N 120.200 120.200 117.010 3.190 RESID 38 (N): HA 4.989 4.989 4.825 0.164 RESID 38 (N): C 176.279 176.279 174.119 2.160 RESID 38 (N): CA 51.275 51.275 52.378 -1.103 RESID 38 (N): CB 37.258 37.258 39.949 -2.691 RESID 38 (N): H 6.515 6.515 7.216 -0.701 RESID 39 (N): N 117.638 117.638 118.077 -0.439 RESID 39 (N): HA 4.354 4.354 4.477 -0.123 RESID 39 (N): C 173.003 173.003 175.040 -2.037 RESID 39 (N): CA 54.843 54.843 54.691 0.152 RESID 39 (N): CB 37.196 37.196 37.479 -0.283 RESID 39 (N): H 7.890 7.890 7.553 0.337 RESID 40 (W): N 114.019 114.019 114.393 -0.374 RESID 40 (W): HA 4.188 4.188 4.131 0.057 RESID 40 (W): C 177.846 177.846 176.478 1.368 RESID 40 (W): CA 57.367 57.367 57.863 -0.496 RESID 40 (W): CB 24.803 24.803 26.501 -1.698 RESID 40 (W): H 8.359 8.359 7.603 0.756 RESID 41 (S): N 114.771 114.771 114.910 -0.139 RESID 41 (S): HA 4.101 4.101 4.426 -0.325 RESID 41 (S): C 174.912 174.912 175.162 -0.250 RESID 41 (S): CA 61.121 61.121 60.445 0.676 RESID 41 (S): CB 64.278 64.278 64.332 -0.054 RESID 41 (S): H 7.723 7.723 7.906 -0.183 RESID 42 (T): N 110.598 110.598 117.368 -6.770 RESID 42 (T): HA 4.619 4.619 4.390 0.229 RESID 42 (T): C 173.710 173.710 173.288 0.422 RESID 42 (T): CA 59.875 59.875 60.435 -0.560 RESID 42 (T): CB 71.080 71.080 69.647 1.433 RESID 42 (T): H 7.033 7.033 8.090 -1.057 RESID 43 (K): HA 4.798 4.798 4.358 0.440 RESID 43 (K): CA 55.182 55.182 56.095 -0.913 RESID 43 (K): CB 33.180 33.180 32.065 1.115 RESID 44 (I): N 128.159 128.159 126.333 1.826 RESID 44 (I): HA 4.665 4.665 4.374 0.291 RESID 44 (I): CA 58.649 58.649 59.296 -0.647 RESID 44 (I): CB 40.546 40.546 38.545 2.001 RESID 44 (I): H 9.723 9.723 8.379 1.344 RESID 45 (P): HA 4.326 4.326 4.487 -0.161 RESID 45 (P): C 176.008 176.008 176.067 -0.059 RESID 45 (P): CA 63.150 63.150 62.456 0.694 RESID 45 (P): CB 32.071 32.071 32.290 -0.219 RESID 46 (L): N 122.618 122.618 125.159 -2.541 RESID 46 (L): HA 4.524 4.524 4.354 0.170 RESID 46 (L): CA 55.779 55.779 54.337 1.442 RESID 46 (L): CB 42.887 42.887 42.541 0.346 RESID 46 (L): H 8.210 8.210 8.302 -0.092 RESID 47 (I): N 119.997 119.997 126.961 -6.964 RESID 47 (I): HA 4.386 4.386 3.977 0.409 RESID 47 (I): C 175.817 175.817 176.194 -0.377 RESID 47 (I): CA 59.462 59.462 61.250 -1.788 RESID 47 (I): CB 39.566 39.566 37.261 2.305 RESID 47 (I): H 8.719 8.719 8.020 0.699 RESID 48 (K): N 127.735 127.735 130.030 -2.295 RESID 48 (K): HA 3.938 3.938 3.950 -0.012 RESID 48 (K): C 176.291 176.291 175.556 0.735 RESID 48 (K): CA 56.688 56.688 56.421 0.267 RESID 48 (K): CB 32.749 32.749 32.876 -0.127 RESID 48 (K): H 8.656 8.656 8.523 0.133 RESID 49 (S): N 122.161 122.161 121.969 0.192 RESID 49 (S): HA 4.395 4.395 4.416 -0.021 RESID 49 (S): C 173.923 173.923 174.286 -0.363 RESID 49 (S): CA 56.646 56.646 57.004 -0.358 RESID 49 (S): CB 63.123 63.123 64.321 -1.198 RESID 49 (S): H 8.629 8.629 8.394 0.235 RESID 50 (H): HA 4.065 4.065 4.510 -0.445 RESID 50 (H): CA 58.070 58.070 58.136 -0.066 RESID 50 (H): CB 27.571 27.571 29.931 -2.360 RESID 51 (N): HA 4.731 4.731 4.690 0.041 RESID 51 (N): CA 53.837 53.837 53.649 0.188 RESID 51 (N): CB 39.159 39.159 39.770 -0.611 RESID 52 (D): N 119.232 119.232 117.050 2.182 RESID 52 (D): HA 4.982 4.982 4.627 0.355 RESID 52 (D): C 174.161 174.161 174.365 -0.204 RESID 52 (D): CA 53.613 53.613 53.497 0.116 RESID 52 (D): CB 43.595 43.595 43.491 0.104 RESID 52 (D): H 8.011 8.011 7.603 0.408 RESID 53 (F): N 118.122 118.122 118.832 -0.710 RESID 53 (F): HA 5.186 5.186 4.759 0.427 RESID 53 (F): C 175.296 175.296 175.706 -0.410 RESID 53 (F): CA 57.446 57.446 59.000 -1.554 RESID 53 (F): CB 41.963 41.963 40.093 1.870 RESID 53 (F): H 8.516 8.516 8.246 0.270 RESID 54 (V): N 118.602 118.602 116.385 2.217 RESID 54 (V): HA 5.337 5.337 5.449 -0.112 RESID 54 (V): CA 60.386 60.386 59.442 0.944 RESID 54 (V): CB 36.684 36.684 36.485 0.199 RESID 54 (V): H 9.350 9.350 9.009 0.341 RESID 55 (A): HA 4.728 4.728 4.825 -0.097 RESID 55 (A): C 174.798 174.798 175.479 -0.681 RESID 55 (A): CA 50.792 50.792 51.496 -0.704 RESID 55 (A): CB 21.382 21.382 22.239 -0.857 RESID 56 (I): N 121.147 121.147 125.734 -4.587 RESID 56 (I): HA 4.543 4.543 4.354 0.189 RESID 56 (I): C 175.528 175.528 175.472 0.056 RESID 56 (I): CA 60.901 60.901 60.925 -0.024 RESID 56 (I): CB 38.343 38.343 37.504 0.839 RESID 56 (I): H 8.218 8.218 8.540 -0.322 RESID 57 (L): N 127.262 127.262 126.301 0.961 RESID 57 (L): HA 4.529 4.529 4.361 0.168 RESID 57 (L): C 175.136 175.136 175.884 -0.748 RESID 57 (L): CA 52.714 52.714 53.981 -1.267 RESID 57 (L): CB 45.291 45.291 43.139 2.152 RESID 57 (L): H 8.808 8.808 8.351 0.457 RESID 58 (D): N 124.321 124.321 120.550 3.771 RESID 58 (D): HA 4.650 4.650 4.793 -0.143 RESID 58 (D): C 174.919 174.919 174.529 0.390 RESID 58 (D): CA 52.987 52.987 53.648 -0.661 RESID 58 (D): CB 39.673 39.673 40.763 -1.090 RESID 58 (D): H 8.593 8.593 8.381 0.212 RESID 59 (L): N 123.969 123.969 122.915 1.054 RESID 59 (L): HA 4.572 4.572 4.787 -0.215 RESID 59 (L): C 175.046 175.046 175.280 -0.234 RESID 59 (L): CA 50.964 50.964 50.739 0.225 RESID 59 (L): CB 42.953 42.953 42.229 0.724 RESID 59 (L): H 7.685 7.685 7.888 -0.203 RESID 60 (P): HA 4.628 4.628 4.324 0.304 RESID 60 (P): C 175.565 175.565 176.011 -0.446 RESID 60 (P): CA 61.577 61.577 64.392 -2.815 RESID 60 (P): CB 32.705 32.705 32.521 0.184 RESID 61 (E): N 119.228 119.228 118.226 1.002 RESID 61 (E): HA 3.887 3.887 4.439 -0.552 RESID 61 (E): C 176.144 176.144 175.047 1.097 RESID 61 (E): CA 57.488 57.488 56.388 1.100 RESID 61 (E): CB 30.276 30.276 31.339 -1.063 RESID 61 (E): H 8.507 8.507 8.032 0.475 RESID 62 (G): N 111.560 111.560 115.174 -3.614 RESID 62 (G): C 171.300 171.300 172.266 -0.966 RESID 62 (G): CA 43.532 43.532 45.450 -1.918 RESID 62 (G): H 8.831 8.831 8.810 0.021 RESID 63 (E): N 119.060 119.060 123.242 -4.182 RESID 63 (E): HA 4.857 4.857 4.694 0.163 RESID 63 (E): C 175.572 175.572 174.501 1.071 RESID 63 (E): CA 54.917 54.917 55.129 -0.212 RESID 63 (E): CB 31.372 31.372 31.980 -0.608 RESID 63 (E): H 8.015 8.015 8.095 -0.080 RESID 64 (H): N 121.537 121.537 121.758 -0.221 RESID 64 (H): HA 4.852 4.852 4.960 -0.108 RESID 64 (H): C 174.629 174.629 173.539 1.090 RESID 64 (H): CA 55.046 55.046 54.790 0.256 RESID 64 (H): CB 34.139 34.139 33.981 0.158 RESID 64 (H): H 8.832 8.832 9.585 -0.753 RESID 65 (Q): N 121.618 121.618 118.749 2.869 RESID 65 (Q): HA 5.705 5.705 5.260 0.445 RESID 65 (Q): C 176.317 176.317 175.888 0.429 RESID 65 (Q): CA 53.957 53.957 55.169 -1.212 RESID 65 (Q): CB 32.362 32.362 32.427 -0.065 RESID 65 (Q): H 8.684 8.684 8.896 -0.212 RESID 66 (Y): N 116.465 116.465 116.361 0.104 RESID 66 (Y): HA 5.317 5.317 5.062 0.255 RESID 66 (Y): C 171.716 171.716 172.790 -1.074 RESID 66 (Y): CA 56.868 56.868 56.651 0.216 RESID 66 (Y): CB 41.007 41.007 40.842 0.165 RESID 66 (Y): H 8.943 8.943 9.466 -0.523 RESID 67 (K): N 119.934 119.934 117.677 2.257 RESID 67 (K): HA 4.524 4.524 5.008 -0.484 RESID 67 (K): C 173.050 173.050 174.504 -1.454 RESID 67 (K): CA 57.695 57.695 53.980 3.715 RESID 67 (K): CB 36.637 36.637 37.166 -0.529 RESID 67 (K): H 9.087 9.087 8.257 0.830 RESID 68 (F): N 120.459 120.459 119.927 0.532 RESID 68 (F): HA 5.512 5.512 4.982 0.530 RESID 68 (F): C 173.807 173.807 175.018 -1.211 RESID 68 (F): CA 57.137 57.137 56.735 0.402 RESID 68 (F): CB 40.781 40.781 41.492 -0.711 RESID 68 (F): H 7.962 7.962 8.286 -0.324 RESID 69 (F): N 125.179 125.179 122.951 2.228 RESID 69 (F): HA 4.716 4.716 4.995 -0.279 RESID 69 (F): C 174.473 174.473 173.651 0.822 RESID 69 (F): CA 56.297 56.297 56.189 0.108 RESID 69 (F): CB 40.746 40.746 41.845 -1.099 RESID 69 (F): H 8.836 8.836 8.446 0.390 RESID 70 (V): N 127.072 127.072 125.879 1.193 RESID 70 (V): HA 4.389 4.389 4.530 -0.141 RESID 70 (V): C 175.646 175.646 175.640 0.006 RESID 70 (V): CA 60.703 60.703 60.713 -0.010 RESID 70 (V): CB 33.685 33.685 34.338 -0.653 RESID 70 (V): H 8.750 8.750 8.431 0.319 RESID 71 (D): N 129.004 129.004 129.037 -0.033 RESID 71 (D): HA 4.281 4.281 4.226 0.055 RESID 71 (D): C 176.141 176.141 176.435 -0.294 RESID 71 (D): CA 55.751 55.751 55.334 0.417 RESID 71 (D): CB 39.670 39.670 39.899 -0.229 RESID 71 (D): H 8.968 8.968 8.690 0.278 RESID 72 (G): N 100.892 100.892 104.900 -4.008 RESID 72 (G): C 173.156 173.156 173.324 -0.168 RESID 72 (G): CA 45.467 45.467 45.236 0.231 RESID 72 (G): H 7.532 7.532 8.312 -0.780 RESID 73 (Q): N 117.670 117.670 117.366 0.304 RESID 73 (Q): HA 4.521 4.521 4.366 0.155 RESID 73 (Q): C 174.015 174.015 174.231 -0.216 RESID 73 (Q): CA 53.315 53.315 53.719 -0.404 RESID 73 (Q): CB 31.897 31.897 32.700 -0.803 RESID 73 (Q): H 6.972 6.972 7.132 -0.160 RESID 74 (W): N 124.138 124.138 122.236 1.902 RESID 74 (W): HA 5.693 5.693 5.211 0.482 RESID 74 (W): C 177.147 177.147 177.067 0.080 RESID 74 (W): CA 57.020 57.020 56.813 0.207 RESID 74 (W): CB 30.432 30.432 29.983 0.449 RESID 74 (W): H 8.989 8.989 8.529 0.460 RESID 75 (V): N 123.056 123.056 119.414 3.642 RESID 75 (V): HA 4.940 4.940 4.757 0.183 RESID 75 (V): C 172.513 172.513 174.500 -1.987 RESID 75 (V): CA 61.024 61.024 59.804 1.220 RESID 75 (V): CB 36.364 36.364 35.551 0.813 RESID 75 (V): H 9.824 9.824 8.091 1.733 RESID 76 (H): N 120.174 120.174 119.104 1.070 RESID 76 (H): HA 5.581 5.581 5.117 0.464 RESID 76 (H): C 173.141 173.141 173.826 -0.685 RESID 76 (H): CA 54.214 54.214 54.629 -0.415 RESID 76 (H): CB 32.942 32.942 32.139 0.803 RESID 76 (H): H 7.732 7.732 8.381 -0.649 RESID 77 (D): N 121.468 121.468 122.394 -0.926 RESID 77 (D): HA 5.148 5.148 4.934 0.214 RESID 77 (D): C 177.178 177.178 175.660 1.518 RESID 77 (D): CA 50.586 50.586 50.802 -0.216 RESID 77 (D): CB 42.265 42.265 42.890 -0.625 RESID 77 (D): H 10.724 10.724 8.854 1.870 RESID 78 (P): HA 4.561 4.561 4.558 0.003 RESID 78 (P): C 177.474 177.474 177.108 0.366 RESID 78 (P): CA 64.070 64.070 63.959 0.111 RESID 78 (P): CB 32.341 32.341 32.461 -0.120 RESID 79 (S): N 116.156 116.156 114.706 1.450 RESID 79 (S): HA 4.516 4.516 4.490 0.026 RESID 79 (S): C 173.815 173.815 174.789 -0.974 RESID 79 (S): CA 59.325 59.325 59.487 -0.162 RESID 79 (S): CB 63.859 63.859 63.951 -0.092 RESID 79 (S): H 8.891 8.891 8.093 0.798 RESID 80 (E): N 122.460 122.460 120.443 2.017 RESID 80 (E): HA 5.007 5.007 4.656 0.351 RESID 80 (E): CA 53.408 53.408 53.438 -0.029 RESID 80 (E): CB 30.595 30.595 30.440 0.155 RESID 80 (E): H 7.367 7.367 7.828 -0.461 RESID 81 (P): HA 4.481 4.481 4.568 -0.087 RESID 81 (P): C 177.067 177.067 175.910 1.157 RESID 81 (P): CA 63.751 63.751 63.040 0.711 RESID 81 (P): CB 32.526 32.526 32.386 0.140 RESID 82 (V): N 114.124 114.124 116.994 -2.870 RESID 82 (V): HA 5.595 5.595 5.143 0.452 RESID 82 (V): C 175.730 175.730 174.875 0.855 RESID 82 (V): CA 58.539 58.539 59.478 -0.939 RESID 82 (V): CB 36.666 36.666 35.075 1.591 RESID 82 (V): H 8.192 8.192 7.937 0.255 RESID 83 (V): N 117.870 117.870 119.900 -2.030 RESID 83 (V): HA 4.441 4.441 4.826 -0.385 RESID 83 (V): C 172.570 172.570 174.546 -1.976 RESID 83 (V): CA 59.813 59.813 59.760 0.053 RESID 83 (V): CB 35.576 35.576 35.080 0.496 RESID 83 (V): H 8.911 8.911 8.755 0.156 RESID 84 (T): N 120.137 120.137 115.733 4.404 RESID 84 (T): HA 4.783 4.783 4.778 0.005 RESID 84 (T): C 175.257 175.257 174.037 1.220 RESID 84 (T): CA 61.934 61.934 61.000 0.934 RESID 84 (T): CB 68.748 68.748 69.720 -0.972 RESID 84 (T): H 8.228 8.228 8.143 0.085 RESID 85 (S): N 125.178 125.178 120.643 4.535 RESID 85 (S): HA 4.552 4.552 4.348 0.204 RESID 85 (S): C 176.875 176.875 176.334 0.541 RESID 85 (S): CA 57.286 57.286 58.252 -0.966 RESID 85 (S): CB 66.744 66.744 64.291 2.453 RESID 85 (S): H 9.641 9.641 8.688 0.953 RESID 86 (Q): N 121.080 121.080 120.648 0.432 RESID 86 (Q): HA 4.113 4.113 4.147 -0.034 RESID 86 (Q): C 176.393 176.393 176.360 0.033 RESID 86 (Q): CA 58.290 58.290 58.259 0.031 RESID 86 (Q): CB 28.443 28.443 28.500 -0.057 RESID 86 (Q): H 9.379 9.379 8.731 0.648 RESID 87 (L): N 117.582 117.582 118.645 -1.063 RESID 87 (L): HA 4.290 4.290 4.526 -0.236 RESID 87 (L): C 175.023 175.023 177.037 -2.014 RESID 87 (L): CA 54.320 54.320 54.105 0.215 RESID 87 (L): CB 44.277 44.277 40.936 3.341 RESID 87 (L): H 7.352 7.352 7.609 -0.257 RESID 88 (G): N 106.852 106.852 107.149 -0.297 RESID 88 (G): C 174.437 174.437 174.174 0.263 RESID 88 (G): CA 44.892 44.892 45.826 -0.934 RESID 88 (G): H 7.942 7.942 7.672 0.270 RESID 89 (T): N 109.212 109.212 111.753 -2.541 RESID 89 (T): HA 4.520 4.520 4.386 0.134 RESID 89 (T): C 172.232 172.232 174.135 -1.903 RESID 89 (T): CA 58.639 58.639 60.169 -1.530 RESID 89 (T): CB 70.922 70.922 70.264 0.657 RESID 89 (T): H 7.086 7.086 7.453 -0.367 RESID 90 (I): N 121.192 121.192 125.591 -4.399 RESID 90 (I): HA 4.346 4.346 4.597 -0.251 RESID 90 (I): CA 60.578 60.578 60.581 -0.003 RESID 90 (I): CB 38.022 38.022 37.425 0.597 RESID 90 (I): H 8.529 8.529 8.586 -0.057 RESID 91 (N): N 123.832 123.832 121.920 1.912 RESID 91 (N): HA 5.331 5.331 5.042 0.289 RESID 91 (N): C 175.606 175.606 173.488 2.118 RESID 91 (N): CA 50.679 50.679 51.841 -1.162 RESID 91 (N): CB 42.029 42.029 42.971 -0.942 RESID 91 (N): H 8.813 8.813 8.608 0.205 RESID 92 (N): N 114.977 114.977 117.246 -2.269 RESID 92 (N): HA 5.730 5.730 5.213 0.517 RESID 92 (N): C 173.714 173.714 173.173 0.541 RESID 92 (N): CA 54.557 54.557 52.760 1.797 RESID 92 (N): CB 42.275 42.275 41.188 1.087 RESID 92 (N): H 8.693 8.693 8.511 0.182 RESID 93 (L): N 120.049 120.049 124.350 -4.301 RESID 93 (L): HA 5.339 5.339 5.108 0.231 RESID 93 (L): C 175.937 175.937 175.342 0.595 RESID 93 (L): CA 53.394 53.394 54.175 -0.781 RESID 93 (L): CB 47.237 47.237 44.945 2.292 RESID 93 (L): H 7.589 7.589 8.020 -0.431 RESID 94 (I): N 124.644 124.644 127.552 -2.908 RESID 94 (I): HA 4.893 4.893 4.593 0.300 RESID 94 (I): C 172.070 172.070 173.883 -1.813 RESID 94 (I): CA 59.250 59.250 59.651 -0.401 RESID 94 (I): CB 42.095 42.095 42.101 -0.006 RESID 94 (I): H 9.266 9.266 9.432 -0.166 RESID 95 (H): N 126.857 126.857 126.001 0.856 RESID 95 (H): HA 5.137 5.137 5.083 0.054 RESID 95 (H): C 174.569 174.569 174.465 0.104 RESID 95 (H): CA 54.357 54.357 53.942 0.415 RESID 95 (H): CB 31.183 31.183 32.563 -1.380 RESID 95 (H): H 8.704 8.704 8.458 0.246 RESID 96 (V): N 128.553 128.553 122.882 5.671 RESID 96 (V): HA 4.149 4.149 4.398 -0.249 RESID 96 (V): C 175.533 175.533 175.011 0.522 RESID 96 (V): CA 62.493 62.493 61.497 0.996 RESID 96 (V): CB 32.371 32.371 33.938 -1.567 RESID 96 (V): H 9.101 9.101 8.650 0.451 RESID 97 (K): N 128.639 128.639 126.992 1.647 RESID 97 (K): HA 4.581 4.581 4.623 -0.042 RESID 97 (K): C 176.045 176.045 175.720 0.325 RESID 97 (K): CA 55.149 55.149 54.832 0.317 RESID 97 (K): CB 34.664 34.664 34.665 -0.001 RESID 97 (K): H 8.715 8.715 8.632 0.083 RESID 98 (K): N 122.779 122.779 123.043 -0.264 RESID 98 (K): HA 4.150 4.150 4.270 -0.120 RESID 98 (K): C 176.953 176.953 177.615 -0.662 RESID 98 (K): CA 57.297 57.297 57.105 0.192 RESID 98 (K): CB 32.857 32.857 32.948 -0.091 RESID 98 (K): H 8.736 8.736 8.740 -0.004 RESID 99 (S): N 116.779 116.779 121.227 -4.448 RESID 99 (S): HA 4.378 4.378 4.578 -0.200 RESID 99 (S): C 174.365 174.365 175.395 -1.030 RESID 99 (S): CA 58.599 58.599 61.045 -2.446 RESID 99 (S): CB 63.763 63.763 63.094 0.668 RESID 99 (S): H 8.394 8.394 8.952 -0.558 RESID 100 (D): N 122.456 122.456 121.764 0.692 RESID 100 (D): HA 4.542 4.542 4.505 0.037 RESID 100 (D): C 175.829 175.829 177.497 -1.668 RESID 100 (D): CA 54.888 54.888 57.559 -2.671 RESID 100 (D): CB 40.971 40.971 40.896 0.075 RESID 100 (D): H 8.289 8.289 8.589 -0.300 RESID 101 (F): N 118.610 118.610 118.534 0.076 RESID 101 (F): HA 4.605 4.605 4.342 0.263 RESID 101 (F): C 175.336 175.336 176.619 -1.283 RESID 101 (F): CA 57.475 57.475 60.609 -3.134 RESID 101 (F): CB 39.632 39.632 39.670 -0.038 RESID 101 (F): H 7.920 7.920 8.062 -0.142 RESID 102 (E): N 122.036 122.036 118.289 3.747 RESID 102 (E): HA 4.210 4.210 4.320 -0.110 RESID 102 (E): CA 56.356 56.356 58.013 -1.657 RESID 102 (E): CB 30.629 30.629 30.370 0.259 RESID 102 (E): H 8.133 8.133 8.176 -0.043 RESID 103 (V): N 120.634 120.634 121.295 -0.661 RESID 103 (V): HA 4.050 4.050 4.068 -0.018 RESID 103 (V): CA 61.837 61.837 61.319 0.518 RESID 103 (V): CB 33.191 33.191 31.431 1.760 RESID 103 (V): H 7.929 7.929 7.610 0.319 RESID 104 (F): N 124.373 124.373 123.660 0.713 RESID 104 (F): HA 4.727 4.727 4.710 0.017 RESID 104 (F): C 174.547 174.547 175.391 -0.844 RESID 104 (F): CA 57.194 57.194 57.031 0.163 RESID 104 (F): CB 39.987 39.987 39.810 0.177 RESID 104 (F): H 8.343 8.343 8.063 0.280 N HA C CA CB H RESID 3 (M): -1.929 -0.154 0.638 0.278 -0.081 0.083 RESID 4 (G): -2.331 ----- 1.029 0.391 ----- 0.012 RESID 5 (I): -0.372 -0.348 0.903 0.034 -1.444 -0.383 RESID 6 (R): 0.285 -0.253 0.571 1.112 -0.978 0.007 RESID 7 (N): 2.645 0.005 ----- -0.391 -0.138 0.305 RESID 8 (S): 2.363 -0.318 1.810 1.201 -0.949 -0.102 RESID 9 (D): 0.601 -0.219 1.134 -0.434 -0.218 -0.337 RESID 10 (S): 2.445 -0.172 1.528 0.942 -0.944 0.015 RESID 11 (V): 0.554 -0.242 0.824 0.138 -0.510 -0.309 RESID 12 (K): 0.799 ----- ----- -0.015 -0.097 0.131 RESID 13 (P): ----- -0.062 0.934 0.217 0.102 ----- RESID 14 (T): 2.452 -0.024 -0.111 -0.022 0.434 -0.020 RESID 15 (Q): 4.547 -0.113 -0.297 0.679 -0.690 0.255 RESID 16 (Q): 2.615 0.129 -1.464 -1.655 0.998 -0.110 RESID 17 (A): 2.096 0.186 -0.899 -0.594 1.308 0.509 RESID 18 (R): -4.069 0.360 -0.765 -0.860 1.362 0.010 RESID 19 (P): ----- 0.251 0.073 0.689 -0.242 ----- RESID 20 (T): 5.038 -0.269 -0.438 1.682 -0.332 0.976 RESID 21 (V): -0.002 -0.359 0.658 1.380 -1.510 0.126 RESID 22 (I): 0.900 -0.210 -0.427 -0.474 -1.193 0.211 RESID 23 (R): -0.936 0.480 -0.844 -0.907 1.445 0.019 RESID 24 (W): -7.198 -0.038 3.324 0.196 0.555 -0.105 RESID 25 (S): 1.787 0.350 ----- 1.494 -0.476 0.684 RESID 26 (E): ----- -0.107 -0.094 -1.455 -1.874 ----- RESID 27 (G): 0.749 ----- -0.235 -0.395 ----- -0.037 RESID 28 (G): -0.226 ----- -1.929 -0.194 ----- -0.190 RESID 29 (K): 1.455 0.174 0.231 0.283 0.695 1.521 RESID 30 (E): 2.025 -0.120 -0.599 0.620 1.375 0.855 RESID 31 (V): 1.857 -0.386 -0.944 1.593 1.501 -0.402 RESID 32 (F): 0.236 0.126 0.491 -0.908 0.617 0.106 RESID 33 (I): -2.578 0.182 -0.032 -0.107 1.270 0.278 RESID 34 (S): -3.152 -0.217 -1.434 -0.165 0.376 0.271 RESID 35 (G): -0.126 ----- -0.467 1.667 ----- 0.227 RESID 36 (S): -2.664 -0.784 0.577 -0.380 -1.132 0.801 RESID 37 (F): 1.302 0.031 -0.487 -1.292 -0.054 -0.715 RESID 38 (N): 3.190 0.164 2.160 -1.103 -2.691 -0.701 RESID 39 (N): -0.439 -0.123 -2.037 0.152 -0.283 0.337 RESID 40 (W): -0.374 0.057 1.368 -0.496 -1.698 0.756 RESID 41 (S): -0.139 -0.325 -0.250 0.676 -0.054 -0.183 RESID 42 (T): -6.770 0.229 0.422 -0.560 1.433 -1.057 RESID 43 (K): ----- 0.440 ----- -0.913 1.115 ----- RESID 44 (I): 1.826 0.291 ----- -0.647 2.001 1.344 RESID 45 (P): ----- -0.161 -0.059 0.694 -0.219 ----- RESID 46 (L): -2.541 0.170 ----- 1.442 0.346 -0.092 RESID 47 (I): -6.964 0.409 -0.377 -1.788 2.305 0.699 RESID 48 (K): -2.295 -0.012 0.735 0.267 -0.127 0.133 RESID 49 (S): 0.192 -0.021 -0.363 -0.358 -1.198 0.235 RESID 50 (H): ----- -0.445 ----- -0.066 -2.360 ----- RESID 51 (N): ----- 0.041 ----- 0.188 -0.611 ----- RESID 52 (D): 2.182 0.355 -0.204 0.116 0.104 0.408 RESID 53 (F): -0.710 0.427 -0.410 -1.554 1.870 0.270 RESID 54 (V): 2.217 -0.112 ----- 0.944 0.199 0.341 RESID 55 (A): ----- -0.097 -0.681 -0.704 -0.857 ----- RESID 56 (I): -4.587 0.189 0.056 -0.024 0.839 -0.322 RESID 57 (L): 0.961 0.168 -0.748 -1.267 2.152 0.457 RESID 58 (D): 3.771 -0.143 0.390 -0.661 -1.090 0.212 RESID 59 (L): 1.054 -0.215 -0.234 0.225 0.724 -0.203 RESID 60 (P): ----- 0.304 -0.446 -2.815 0.184 ----- RESID 61 (E): 1.002 -0.552 1.097 1.100 -1.063 0.475 RESID 62 (G): -3.614 ----- -0.966 -1.918 ----- 0.021 RESID 63 (E): -4.182 0.163 1.071 -0.212 -0.608 -0.080 RESID 64 (H): -0.221 -0.108 1.090 0.256 0.158 -0.753 RESID 65 (Q): 2.869 0.445 0.429 -1.212 -0.065 -0.212 RESID 66 (Y): 0.104 0.255 -1.074 0.216 0.165 -0.523 RESID 67 (K): 2.257 -0.484 -1.454 3.715 -0.529 0.830 RESID 68 (F): 0.532 0.530 -1.211 0.402 -0.711 -0.324 RESID 69 (F): 2.228 -0.279 0.822 0.108 -1.099 0.390 RESID 70 (V): 1.193 -0.141 0.006 -0.010 -0.653 0.319 RESID 71 (D): -0.033 0.055 -0.294 0.417 -0.229 0.278 RESID 72 (G): -4.008 ----- -0.168 0.231 ----- -0.780 RESID 73 (Q): 0.304 0.155 -0.216 -0.404 -0.803 -0.160 RESID 74 (W): 1.902 0.482 0.080 0.207 0.449 0.460 RESID 75 (V): 3.642 0.183 -1.987 1.220 0.813 1.733 RESID 76 (H): 1.070 0.464 -0.685 -0.415 0.803 -0.649 RESID 77 (D): -0.926 0.214 1.518 -0.216 -0.625 1.870 RESID 78 (P): ----- 0.003 0.366 0.111 -0.120 ----- RESID 79 (S): 1.450 0.026 -0.974 -0.162 -0.092 0.798 RESID 80 (E): 2.017 0.351 ----- -0.029 0.155 -0.461 RESID 81 (P): ----- -0.087 1.157 0.711 0.140 ----- RESID 82 (V): -2.870 0.452 0.855 -0.939 1.591 0.255 RESID 83 (V): -2.030 -0.385 -1.976 0.053 0.496 0.156 RESID 84 (T): 4.404 0.005 1.220 0.934 -0.972 0.085 RESID 85 (S): 4.535 0.204 0.541 -0.966 2.453 0.953 RESID 86 (Q): 0.432 -0.034 0.033 0.031 -0.057 0.648 RESID 87 (L): -1.063 -0.236 -2.014 0.215 3.341 -0.257 RESID 88 (G): -0.297 ----- 0.263 -0.934 ----- 0.270 RESID 89 (T): -2.541 0.134 -1.903 -1.530 0.657 -0.367 RESID 90 (I): -4.399 -0.251 ----- -0.003 0.597 -0.057 RESID 91 (N): 1.912 0.289 2.118 -1.162 -0.942 0.205 RESID 92 (N): -2.269 0.517 0.541 1.797 1.087 0.182 RESID 93 (L): -4.301 0.231 0.595 -0.781 2.292 -0.431 RESID 94 (I): -2.908 0.300 -1.813 -0.401 -0.006 -0.166 RESID 95 (H): 0.856 0.054 0.104 0.415 -1.380 0.246 RESID 96 (V): 5.671 -0.249 0.522 0.996 -1.567 0.451 RESID 97 (K): 1.647 -0.042 0.325 0.317 -0.001 0.083 RESID 98 (K): -0.264 -0.120 -0.662 0.192 -0.091 -0.004 RESID 99 (S): -4.448 -0.200 -1.030 -2.446 0.668 -0.558 RESID 100 (D): 0.692 0.037 -1.668 -2.671 0.075 -0.300 RESID 101 (F): 0.076 0.263 -1.283 -3.134 -0.038 -0.142 RESID 102 (E): 3.747 -0.110 ----- -1.657 0.259 -0.043 RESID 103 (V): -0.661 -0.018 ----- 0.518 1.760 0.319 RESID 104 (F): 0.713 0.017 -0.844 0.163 0.177 0.280 DATA CS_STAT_INFO N RMS: 2.756 ppm Count: 92 Average Difference: 0.013 +/- 2.771 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 108 Average Difference: -0.000 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 1.048 ppm Count: 90 Average Difference: 0.043 +/- 1.053 ppm DATA CS_STAT_INFO CA RMS: 1.047 ppm Count: 103 Average Difference: 0.102 +/- 1.047 ppm DATA CS_STAT_INFO CB RMS: 1.090 ppm Count: 96 Average Difference: -0.086 +/- 1.093 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 92 Average Difference: -0.122 +/- 0.534 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): N 116.886 116.886 122.653 -5.767 RESID 2 (A): HA 4.355 4.355 4.806 -0.451 RESID 2 (A): C 177.706 177.706 176.686 1.020 RESID 2 (A): CA 52.606 52.606 51.816 0.790 RESID 2 (A): CB 19.392 19.392 20.154 -0.762 RESID 2 (A): H 7.160 7.160 8.201 -1.041 RESID 3 (M): N 119.671 119.671 117.696 1.975 RESID 3 (M): HA 4.477 4.477 4.655 -0.178 RESID 3 (M): C 176.670 176.670 176.273 0.397 RESID 3 (M): CA 55.587 55.587 54.918 0.669 RESID 3 (M): CB 32.898 32.898 33.649 -0.751 RESID 3 (M): H 8.525 8.525 8.194 0.331 RESID 4 (G): N 110.196 110.196 110.420 -0.224 RESID 4 (G): C 173.834 173.834 174.109 -0.275 RESID 4 (G): CA 45.322 45.322 44.929 0.393 RESID 4 (G): H 8.395 8.395 8.426 -0.031 RESID 5 (I): N 120.204 120.204 119.693 0.511 RESID 5 (I): HA 4.185 4.185 4.239 -0.054 RESID 5 (I): C 176.241 176.241 175.066 1.175 RESID 5 (I): CA 61.105 61.105 61.253 -0.148 RESID 5 (I): CB 38.877 38.877 38.870 0.007 RESID 5 (I): H 7.986 7.986 8.070 -0.084 RESID 6 (R): N 125.289 125.289 127.129 -1.840 RESID 6 (R): HA 4.371 4.371 4.528 -0.157 RESID 6 (R): C 175.963 175.963 174.656 1.307 RESID 6 (R): CA 55.901 55.901 55.580 0.321 RESID 6 (R): CB 30.913 30.913 31.666 -0.753 RESID 6 (R): H 8.464 8.464 8.464 0.000 RESID 7 (N): N 120.955 120.955 119.863 1.092 RESID 7 (N): HA 4.702 4.702 5.211 -0.509 RESID 7 (N): CA 53.489 53.489 52.279 1.210 RESID 7 (N): CB 38.921 38.921 40.522 -1.601 RESID 7 (N): H 8.552 8.552 8.752 -0.200 RESID 8 (S): N 116.049 116.049 115.633 0.416 RESID 8 (S): HA 4.418 4.418 4.387 0.031 RESID 8 (S): C 174.411 174.411 173.735 0.676 RESID 8 (S): CA 58.729 58.729 58.631 0.098 RESID 8 (S): CB 63.748 63.748 63.814 -0.066 RESID 8 (S): H 8.369 8.369 8.431 -0.062 RESID 9 (D): N 122.115 122.115 119.944 2.171 RESID 9 (D): HA 4.631 4.631 4.890 -0.259 RESID 9 (D): C 176.309 176.309 174.863 1.446 RESID 9 (D): CA 54.633 54.633 53.167 1.466 RESID 9 (D): CB 41.099 41.099 42.103 -1.004 RESID 9 (D): H 8.336 8.336 8.134 0.202 RESID 10 (S): N 115.473 115.473 116.072 -0.599 RESID 10 (S): HA 4.427 4.427 4.793 -0.366 RESID 10 (S): C 174.344 174.344 172.746 1.598 RESID 10 (S): CA 58.568 58.568 57.469 1.099 RESID 10 (S): CB 63.894 63.894 64.366 -0.472 RESID 10 (S): H 8.140 8.140 8.142 -0.002 RESID 11 (V): N 121.765 121.765 120.934 0.831 RESID 11 (V): HA 4.111 4.111 4.166 -0.055 RESID 11 (V): C 175.840 175.840 175.445 0.395 RESID 11 (V): CA 62.225 62.225 62.538 -0.313 RESID 11 (V): CB 32.578 32.578 32.604 -0.026 RESID 11 (V): H 8.044 8.044 8.236 -0.192 RESID 12 (K): N 126.665 126.665 124.326 2.339 RESID 12 (K): CA 54.152 54.152 54.650 -0.498 RESID 12 (K): CB 32.576 32.576 32.493 0.083 RESID 12 (K): H 8.357 8.357 8.422 -0.065 RESID 13 (P): HA 4.487 4.487 4.536 -0.049 RESID 13 (P): C 177.048 177.048 176.078 0.970 RESID 13 (P): CA 63.143 63.143 62.702 0.441 RESID 13 (P): CB 32.185 32.185 32.092 0.093 RESID 14 (T): N 114.592 114.592 114.544 0.048 RESID 14 (T): HA 4.280 4.280 4.181 0.099 RESID 14 (T): C 174.490 174.490 174.189 0.301 RESID 14 (T): CA 62.033 62.033 63.197 -1.164 RESID 14 (T): CB 69.818 69.818 68.838 0.980 RESID 14 (T): H 8.235 8.235 8.258 -0.023 RESID 15 (Q): N 122.606 122.606 124.274 -1.668 RESID 15 (Q): HA 4.370 4.370 4.512 -0.142 RESID 15 (Q): C 175.455 175.455 175.107 0.348 RESID 15 (Q): CA 55.624 55.624 55.388 0.236 RESID 15 (Q): CB 29.713 29.713 30.382 -0.669 RESID 15 (Q): H 8.382 8.382 8.204 0.178 RESID 16 (Q): N 122.140 122.140 119.888 2.252 RESID 16 (Q): HA 4.287 4.287 4.352 -0.065 RESID 16 (Q): C 175.106 175.106 175.927 -0.821 RESID 16 (Q): CA 55.628 55.628 56.067 -0.439 RESID 16 (Q): CB 29.783 29.783 29.108 0.675 RESID 16 (Q): H 8.454 8.454 8.602 -0.148 RESID 17 (A): N 125.456 125.456 122.868 2.588 RESID 17 (A): HA 4.323 4.323 4.072 0.251 RESID 17 (A): C 176.727 176.727 177.188 -0.461 RESID 17 (A): CA 51.835 51.835 52.348 -0.513 RESID 17 (A): CB 19.883 19.883 17.800 2.083 RESID 17 (A): H 8.330 8.330 8.205 0.125 RESID 18 (R): N 122.051 122.051 124.225 -2.174 RESID 18 (R): HA 4.648 4.648 4.483 0.165 RESID 18 (R): C 174.137 174.137 175.183 -1.046 RESID 18 (R): CA 53.331 53.331 54.077 -0.746 RESID 18 (R): CB 30.829 30.829 30.838 -0.009 RESID 18 (R): H 8.547 8.547 8.053 0.494 RESID 19 (P): HA 4.612 4.612 4.591 0.021 RESID 19 (P): C 176.168 176.168 176.216 -0.048 RESID 19 (P): CA 63.182 63.182 62.624 0.558 RESID 19 (P): CB 32.172 32.172 32.378 -0.206 RESID 20 (T): N 121.618 121.618 119.166 2.452 RESID 20 (T): HA 4.236 4.236 4.488 -0.252 RESID 20 (T): C 172.353 172.353 173.106 -0.753 RESID 20 (T): CA 63.190 63.190 61.309 1.881 RESID 20 (T): CB 71.081 71.081 70.296 0.784 RESID 20 (T): H 9.060 9.060 8.124 0.936 RESID 21 (V): N 127.181 127.181 127.983 -0.802 RESID 21 (V): HA 4.594 4.594 4.879 -0.285 RESID 21 (V): C 175.430 175.430 174.666 0.764 RESID 21 (V): CA 61.641 61.641 60.245 1.396 RESID 21 (V): CB 32.330 32.330 33.009 -0.679 RESID 21 (V): H 8.549 8.549 8.612 -0.063 RESID 22 (I): N 130.361 130.361 129.158 1.203 RESID 22 (I): HA 4.301 4.301 4.487 -0.186 RESID 22 (I): C 173.845 173.845 174.395 -0.550 RESID 22 (I): CA 59.654 59.654 60.158 -0.505 RESID 22 (I): CB 39.797 39.797 40.272 -0.475 RESID 22 (I): H 8.901 8.901 8.537 0.364 RESID 23 (R): N 125.867 125.867 127.391 -1.524 RESID 23 (R): HA 5.490 5.490 5.015 0.475 RESID 23 (R): C 174.214 174.214 175.212 -0.998 RESID 23 (R): CA 54.176 54.176 55.115 -0.939 RESID 23 (R): CB 34.569 34.569 32.744 1.825 RESID 23 (R): H 8.679 8.679 8.688 -0.009 RESID 24 (W): N 123.202 123.202 129.514 -6.312 RESID 24 (W): HA 4.817 4.817 4.799 0.018 RESID 24 (W): C 177.268 177.268 173.763 3.505 RESID 24 (W): CA 55.975 55.975 56.205 -0.230 RESID 24 (W): CB 32.275 32.275 31.752 0.523 RESID 24 (W): H 9.130 9.130 9.268 -0.138 RESID 25 (S): N 123.632 123.632 121.508 2.124 RESID 25 (S): HA 4.844 4.844 4.509 0.335 RESID 25 (S): CA 58.551 58.551 57.000 1.551 RESID 25 (S): CB 64.237 64.237 64.583 -0.346 RESID 25 (S): H 8.828 8.828 8.171 0.657 RESID 26 (E): HA 4.157 4.157 4.249 -0.092 RESID 26 (E): C 175.937 175.937 176.130 -0.193 RESID 26 (E): CA 55.392 55.392 56.830 -1.438 RESID 26 (E): CB 29.303 29.303 31.187 -1.884 RESID 27 (G): N 109.252 109.252 108.140 1.112 RESID 27 (G): C 173.366 173.366 174.423 -1.057 RESID 27 (G): CA 44.659 44.659 45.098 -0.439 RESID 27 (G): H 8.425 8.425 8.417 0.008 RESID 28 (G): N 106.555 106.555 107.615 -1.060 RESID 28 (G): C 172.508 172.508 173.932 -1.424 RESID 28 (G): CA 43.733 43.733 44.240 -0.507 RESID 28 (G): H 7.939 7.939 8.103 -0.164 RESID 29 (K): N 120.690 120.690 119.270 1.420 RESID 29 (K): HA 4.640 4.640 4.601 0.039 RESID 29 (K): C 177.163 177.163 177.154 0.009 RESID 29 (K): CA 58.066 58.066 57.860 0.206 RESID 29 (K): CB 33.892 33.892 33.736 0.156 RESID 29 (K): H 10.041 10.041 8.297 1.744 RESID 30 (E): N 121.716 121.716 120.099 1.617 RESID 30 (E): HA 4.217 4.217 4.388 -0.171 RESID 30 (E): C 173.549 173.549 173.942 -0.393 RESID 30 (E): CA 56.010 56.010 55.382 0.628 RESID 30 (E): CB 32.345 32.345 31.563 0.782 RESID 30 (E): H 8.921 8.921 7.973 0.948 RESID 31 (V): N 124.290 124.290 122.625 1.665 RESID 31 (V): HA 4.465 4.465 4.697 -0.232 RESID 31 (V): C 173.517 173.517 174.331 -0.814 RESID 31 (V): CA 61.509 61.509 59.921 1.588 RESID 31 (V): CB 35.184 35.184 33.805 1.379 RESID 31 (V): H 7.643 7.643 8.033 -0.390 RESID 32 (F): N 124.288 124.288 124.280 0.008 RESID 32 (F): HA 5.579 5.579 5.627 -0.048 RESID 32 (F): C 174.810 174.810 174.469 0.341 RESID 32 (F): CA 55.239 55.239 55.798 -0.559 RESID 32 (F): CB 44.416 44.416 43.780 0.636 RESID 32 (F): H 8.907 8.907 8.821 0.086 RESID 33 (I): N 116.983 116.983 119.651 -2.668 RESID 33 (I): HA 5.442 5.442 5.132 0.310 RESID 33 (I): C 173.651 173.651 173.702 -0.051 RESID 33 (I): CA 59.494 59.494 59.639 -0.145 RESID 33 (I): CB 43.358 43.358 41.852 1.506 RESID 33 (I): H 9.335 9.335 8.836 0.499 RESID 34 (S): N 117.312 117.312 121.741 -4.429 RESID 34 (S): HA 4.461 4.461 4.890 -0.429 RESID 34 (S): C 170.874 170.874 172.610 -1.736 RESID 34 (S): CA 57.403 57.403 57.490 -0.087 RESID 34 (S): CB 66.630 66.630 66.498 0.132 RESID 34 (S): H 8.524 8.524 8.253 0.271 RESID 35 (G): N 107.585 107.585 108.579 -0.994 RESID 35 (G): C 171.975 171.975 171.979 -0.004 RESID 35 (G): CA 45.359 45.359 43.738 1.621 RESID 35 (G): H 7.079 7.079 8.300 -1.221 RESID 36 (S): N 114.672 114.672 116.507 -1.835 RESID 36 (S): HA 3.499 3.499 4.266 -0.767 RESID 36 (S): C 177.350 177.350 176.875 0.475 RESID 36 (S): CA 60.910 60.910 61.041 -0.131 RESID 36 (S): CB 62.439 62.439 63.556 -1.117 RESID 36 (S): H 8.875 8.875 7.944 0.931 RESID 37 (F): N 118.700 118.700 118.547 0.153 RESID 37 (F): HA 4.476 4.476 4.429 0.047 RESID 37 (F): C 175.122 175.122 175.461 -0.339 RESID 37 (F): CA 56.991 56.991 58.593 -1.602 RESID 37 (F): CB 38.121 38.121 38.540 -0.419 RESID 37 (F): H 6.555 6.555 7.357 -0.802 RESID 38 (N): N 120.200 120.200 117.305 2.895 RESID 38 (N): HA 4.989 4.989 4.583 0.406 RESID 38 (N): C 176.279 176.279 175.044 1.235 RESID 38 (N): CA 51.275 51.275 51.758 -0.482 RESID 38 (N): CB 37.258 37.258 39.520 -2.262 RESID 38 (N): H 6.515 6.515 7.015 -0.500 RESID 39 (N): N 117.638 117.638 118.857 -1.219 RESID 39 (N): HA 4.354 4.354 4.443 -0.089 RESID 39 (N): C 173.003 173.003 174.822 -1.819 RESID 39 (N): CA 54.843 54.843 55.092 -0.249 RESID 39 (N): CB 37.196 37.196 37.680 -0.484 RESID 39 (N): H 7.890 7.890 7.515 0.375 RESID 40 (W): N 114.019 114.019 113.708 0.311 RESID 40 (W): HA 4.188 4.188 4.269 -0.081 RESID 40 (W): C 177.846 177.846 176.007 1.839 RESID 40 (W): CA 57.367 57.367 57.921 -0.554 RESID 40 (W): CB 24.803 24.803 26.202 -1.399 RESID 40 (W): H 8.359 8.359 7.955 0.404 RESID 41 (S): N 114.771 114.771 113.839 0.932 RESID 41 (S): HA 4.101 4.101 4.349 -0.248 RESID 41 (S): C 174.912 174.912 175.313 -0.401 RESID 41 (S): CA 61.121 61.121 60.862 0.259 RESID 41 (S): CB 64.278 64.278 64.070 0.208 RESID 41 (S): H 7.723 7.723 8.014 -0.291 RESID 42 (T): N 110.598 110.598 115.953 -5.355 RESID 42 (T): HA 4.619 4.619 4.346 0.273 RESID 42 (T): C 173.710 173.710 173.292 0.418 RESID 42 (T): CA 59.875 59.875 60.722 -0.847 RESID 42 (T): CB 71.080 71.080 69.824 1.256 RESID 42 (T): H 7.033 7.033 8.052 -1.019 RESID 43 (K): HA 4.798 4.798 4.385 0.413 RESID 43 (K): CA 55.182 55.182 56.025 -0.843 RESID 43 (K): CB 33.180 33.180 31.900 1.280 RESID 44 (I): N 128.159 128.159 126.468 1.691 RESID 44 (I): HA 4.665 4.665 4.404 0.261 RESID 44 (I): CA 58.649 58.649 59.228 -0.579 RESID 44 (I): CB 40.546 40.546 38.665 1.881 RESID 44 (I): H 9.723 9.723 8.786 0.937 RESID 45 (P): HA 4.326 4.326 4.726 -0.400 RESID 45 (P): C 176.008 176.008 176.231 -0.223 RESID 45 (P): CA 63.150 63.150 62.459 0.691 RESID 45 (P): CB 32.071 32.071 32.166 -0.095 RESID 46 (L): N 122.618 122.618 126.103 -3.485 RESID 46 (L): HA 4.524 4.524 4.344 0.180 RESID 46 (L): CA 55.779 55.779 54.518 1.261 RESID 46 (L): CB 42.887 42.887 42.542 0.345 RESID 46 (L): H 8.210 8.210 8.450 -0.240 RESID 47 (I): N 119.997 119.997 126.913 -6.916 RESID 47 (I): HA 4.386 4.386 4.026 0.360 RESID 47 (I): C 175.817 175.817 176.215 -0.398 RESID 47 (I): CA 59.462 59.462 60.853 -1.391 RESID 47 (I): CB 39.566 39.566 37.643 1.923 RESID 47 (I): H 8.719 8.719 8.165 0.554 RESID 48 (K): N 127.735 127.735 128.362 -0.627 RESID 48 (K): HA 3.938 3.938 3.899 0.039 RESID 48 (K): C 176.291 176.291 175.688 0.603 RESID 48 (K): CA 56.688 56.688 56.266 0.422 RESID 48 (K): CB 32.749 32.749 32.384 0.365 RESID 48 (K): H 8.656 8.656 8.464 0.192 RESID 49 (S): N 122.161 122.161 119.908 2.253 RESID 49 (S): HA 4.395 4.395 4.547 -0.152 RESID 49 (S): C 173.923 173.923 174.736 -0.813 RESID 49 (S): CA 56.646 56.646 57.300 -0.654 RESID 49 (S): CB 63.123 63.123 64.564 -1.441 RESID 49 (S): H 8.629 8.629 8.439 0.190 RESID 50 (H): HA 4.065 4.065 4.435 -0.370 RESID 50 (H): CA 58.070 58.070 58.174 -0.104 RESID 50 (H): CB 27.571 27.571 29.986 -2.415 RESID 51 (N): HA 4.731 4.731 4.590 0.141 RESID 51 (N): CA 53.837 53.837 53.500 0.337 RESID 51 (N): CB 39.159 39.159 39.719 -0.560 RESID 52 (D): N 119.232 119.232 117.033 2.199 RESID 52 (D): HA 4.982 4.982 4.651 0.331 RESID 52 (D): C 174.161 174.161 174.472 -0.311 RESID 52 (D): CA 53.613 53.613 53.522 0.091 RESID 52 (D): CB 43.595 43.595 43.522 0.073 RESID 52 (D): H 8.011 8.011 7.615 0.396 RESID 53 (F): N 118.122 118.122 119.160 -1.038 RESID 53 (F): HA 5.186 5.186 4.801 0.385 RESID 53 (F): C 175.296 175.296 175.956 -0.660 RESID 53 (F): CA 57.446 57.446 59.089 -1.643 RESID 53 (F): CB 41.963 41.963 40.199 1.764 RESID 53 (F): H 8.516 8.516 8.300 0.215 RESID 54 (V): N 118.602 118.602 115.496 3.106 RESID 54 (V): HA 5.337 5.337 5.429 -0.092 RESID 54 (V): CA 60.386 60.386 59.438 0.948 RESID 54 (V): CB 36.684 36.684 35.977 0.706 RESID 54 (V): H 9.350 9.350 9.034 0.316 RESID 55 (A): HA 4.728 4.728 4.858 -0.130 RESID 55 (A): C 174.798 174.798 175.625 -0.827 RESID 55 (A): CA 50.792 50.792 51.235 -0.443 RESID 55 (A): CB 21.382 21.382 22.055 -0.673 RESID 56 (I): N 121.147 121.147 124.974 -3.827 RESID 56 (I): HA 4.543 4.543 4.221 0.322 RESID 56 (I): C 175.528 175.528 175.708 -0.180 RESID 56 (I): CA 60.901 60.901 61.040 -0.139 RESID 56 (I): CB 38.343 38.343 37.108 1.236 RESID 56 (I): H 8.218 8.218 8.561 -0.343 RESID 57 (L): N 127.262 127.262 129.106 -1.844 RESID 57 (L): HA 4.529 4.529 4.451 0.078 RESID 57 (L): C 175.136 175.136 176.419 -1.283 RESID 57 (L): CA 52.714 52.714 53.889 -1.175 RESID 57 (L): CB 45.291 45.291 43.138 2.153 RESID 57 (L): H 8.808 8.808 8.695 0.113 RESID 58 (D): N 124.321 124.321 120.092 4.229 RESID 58 (D): HA 4.650 4.650 4.780 -0.130 RESID 58 (D): C 174.919 174.919 174.942 -0.023 RESID 58 (D): CA 52.987 52.987 53.812 -0.826 RESID 58 (D): CB 39.673 39.673 41.247 -1.574 RESID 58 (D): H 8.593 8.593 8.351 0.242 RESID 59 (L): N 123.969 123.969 123.874 0.095 RESID 59 (L): HA 4.572 4.572 4.666 -0.094 RESID 59 (L): C 175.046 175.046 175.206 -0.160 RESID 59 (L): CA 50.964 50.964 50.529 0.435 RESID 59 (L): CB 42.953 42.953 42.448 0.505 RESID 59 (L): H 7.685 7.685 7.577 0.108 RESID 60 (P): HA 4.628 4.628 4.326 0.302 RESID 60 (P): C 175.565 175.565 176.267 -0.702 RESID 60 (P): CA 61.577 61.577 64.307 -2.730 RESID 60 (P): CB 32.705 32.705 32.599 0.107 RESID 61 (E): N 119.228 119.228 116.217 3.011 RESID 61 (E): HA 3.887 3.887 4.478 -0.591 RESID 61 (E): C 176.144 176.144 175.325 0.819 RESID 61 (E): CA 57.488 57.488 56.326 1.162 RESID 61 (E): CB 30.276 30.276 32.207 -1.931 RESID 61 (E): H 8.507 8.507 8.196 0.311 RESID 62 (G): N 111.560 111.560 113.932 -2.372 RESID 62 (G): C 171.300 171.300 172.344 -1.044 RESID 62 (G): CA 43.532 43.532 45.513 -1.981 RESID 62 (G): H 8.831 8.831 8.627 0.204 RESID 63 (E): N 119.060 119.060 123.684 -4.624 RESID 63 (E): HA 4.857 4.857 4.675 0.182 RESID 63 (E): C 175.572 175.572 174.350 1.222 RESID 63 (E): CA 54.917 54.917 55.069 -0.152 RESID 63 (E): CB 31.372 31.372 31.991 -0.620 RESID 63 (E): H 8.015 8.015 8.200 -0.185 RESID 64 (H): N 121.537 121.537 122.644 -1.107 RESID 64 (H): HA 4.852 4.852 5.113 -0.261 RESID 64 (H): C 174.629 174.629 174.034 0.595 RESID 64 (H): CA 55.046 55.046 55.331 -0.285 RESID 64 (H): CB 34.139 34.139 33.123 1.016 RESID 64 (H): H 8.832 8.832 9.262 -0.430 RESID 65 (Q): N 121.618 121.618 119.981 1.637 RESID 65 (Q): HA 5.705 5.705 5.286 0.419 RESID 65 (Q): C 176.317 176.317 175.631 0.686 RESID 65 (Q): CA 53.957 53.957 55.440 -1.483 RESID 65 (Q): CB 32.362 32.362 32.205 0.158 RESID 65 (Q): H 8.684 8.684 8.536 0.148 RESID 66 (Y): N 116.465 116.465 116.320 0.145 RESID 66 (Y): HA 5.317 5.317 4.994 0.323 RESID 66 (Y): C 171.716 171.716 172.978 -1.262 RESID 66 (Y): CA 56.868 56.868 56.663 0.205 RESID 66 (Y): CB 41.007 41.007 40.893 0.114 RESID 66 (Y): H 8.943 8.943 9.369 -0.426 RESID 67 (K): N 119.934 119.934 116.765 3.169 RESID 67 (K): HA 4.524 4.524 5.059 -0.535 RESID 67 (K): C 173.050 173.050 174.736 -1.686 RESID 67 (K): CA 57.695 57.695 54.259 3.436 RESID 67 (K): CB 36.637 36.637 37.933 -1.296 RESID 67 (K): H 9.087 9.087 8.197 0.890 RESID 68 (F): N 120.459 120.459 118.522 1.937 RESID 68 (F): HA 5.512 5.512 4.988 0.524 RESID 68 (F): C 173.807 173.807 174.927 -1.120 RESID 68 (F): CA 57.137 57.137 56.683 0.454 RESID 68 (F): CB 40.781 40.781 42.275 -1.494 RESID 68 (F): H 7.962 7.962 8.228 -0.266 RESID 69 (F): N 125.179 125.179 123.216 1.963 RESID 69 (F): HA 4.716 4.716 5.101 -0.385 RESID 69 (F): C 174.473 174.473 173.560 0.913 RESID 69 (F): CA 56.297 56.297 56.239 0.058 RESID 69 (F): CB 40.746 40.746 41.981 -1.236 RESID 69 (F): H 8.836 8.836 8.547 0.289 RESID 70 (V): N 127.072 127.072 126.582 0.490 RESID 70 (V): HA 4.389 4.389 4.634 -0.245 RESID 70 (V): C 175.646 175.646 175.581 0.065 RESID 70 (V): CA 60.703 60.703 60.669 0.034 RESID 70 (V): CB 33.685 33.685 34.270 -0.585 RESID 70 (V): H 8.750 8.750 8.173 0.577 RESID 71 (D): N 129.004 129.004 126.224 2.780 RESID 71 (D): HA 4.281 4.281 4.248 0.033 RESID 71 (D): C 176.141 176.141 176.108 0.033 RESID 71 (D): CA 55.751 55.751 55.542 0.209 RESID 71 (D): CB 39.670 39.670 38.909 0.761 RESID 71 (D): H 8.968 8.968 8.622 0.346 RESID 72 (G): N 100.892 100.892 103.498 -2.606 RESID 72 (G): C 173.156 173.156 173.575 -0.419 RESID 72 (G): CA 45.467 45.467 45.299 0.168 RESID 72 (G): H 7.532 7.532 8.327 -0.795 RESID 73 (Q): N 117.670 117.670 117.496 0.174 RESID 73 (Q): HA 4.521 4.521 4.360 0.161 RESID 73 (Q): C 174.015 174.015 174.284 -0.269 RESID 73 (Q): CA 53.315 53.315 53.743 -0.428 RESID 73 (Q): CB 31.897 31.897 32.525 -0.628 RESID 73 (Q): H 6.972 6.972 7.217 -0.245 RESID 74 (W): N 124.138 124.138 121.940 2.198 RESID 74 (W): HA 5.693 5.693 5.041 0.652 RESID 74 (W): C 177.147 177.147 177.188 -0.041 RESID 74 (W): CA 57.020 57.020 56.895 0.125 RESID 74 (W): CB 30.432 30.432 30.150 0.282 RESID 74 (W): H 8.989 8.989 8.541 0.448 RESID 75 (V): N 123.056 123.056 119.501 3.555 RESID 75 (V): HA 4.940 4.940 4.907 0.033 RESID 75 (V): C 172.513 172.513 174.388 -1.875 RESID 75 (V): CA 61.024 61.024 59.667 1.357 RESID 75 (V): CB 36.364 36.364 35.741 0.623 RESID 75 (V): H 9.824 9.824 8.380 1.444 RESID 76 (H): N 120.174 120.174 119.207 0.967 RESID 76 (H): HA 5.581 5.581 5.270 0.311 RESID 76 (H): C 173.141 173.141 174.146 -1.005 RESID 76 (H): CA 54.214 54.214 53.646 0.568 RESID 76 (H): CB 32.942 32.942 32.710 0.232 RESID 76 (H): H 7.732 7.732 8.456 -0.724 RESID 77 (D): N 121.468 121.468 119.641 1.827 RESID 77 (D): HA 5.148 5.148 4.840 0.308 RESID 77 (D): C 177.178 177.178 175.532 1.646 RESID 77 (D): CA 50.586 50.586 50.721 -0.135 RESID 77 (D): CB 42.265 42.265 41.843 0.422 RESID 77 (D): H 10.724 10.724 8.602 2.122 RESID 78 (P): HA 4.561 4.561 4.481 0.080 RESID 78 (P): C 177.474 177.474 177.215 0.259 RESID 78 (P): CA 64.070 64.070 64.064 0.006 RESID 78 (P): CB 32.341 32.341 32.322 0.019 RESID 79 (S): N 116.156 116.156 114.017 2.139 RESID 79 (S): HA 4.516 4.516 4.496 0.020 RESID 79 (S): C 173.815 173.815 174.860 -1.045 RESID 79 (S): CA 59.325 59.325 58.570 0.755 RESID 79 (S): CB 63.859 63.859 63.728 0.131 RESID 79 (S): H 8.891 8.891 8.141 0.750 RESID 80 (E): N 122.460 122.460 121.120 1.340 RESID 80 (E): HA 5.007 5.007 4.669 0.338 RESID 80 (E): CA 53.408 53.408 53.476 -0.068 RESID 80 (E): CB 30.595 30.595 30.787 -0.192 RESID 80 (E): H 7.367 7.367 7.981 -0.614 RESID 81 (P): HA 4.481 4.481 4.537 -0.056 RESID 81 (P): C 177.067 177.067 175.673 1.394 RESID 81 (P): CA 63.751 63.751 62.993 0.758 RESID 81 (P): CB 32.526 32.526 32.084 0.442 RESID 82 (V): N 114.124 114.124 119.076 -4.952 RESID 82 (V): HA 5.595 5.595 5.009 0.586 RESID 82 (V): C 175.730 175.730 175.128 0.602 RESID 82 (V): CA 58.539 58.539 58.987 -0.448 RESID 82 (V): CB 36.666 36.666 34.893 1.773 RESID 82 (V): H 8.192 8.192 8.032 0.160 RESID 83 (V): N 117.870 117.870 116.906 0.964 RESID 83 (V): HA 4.441 4.441 4.737 -0.296 RESID 83 (V): C 172.570 172.570 175.200 -2.630 RESID 83 (V): CA 59.813 59.813 59.659 0.154 RESID 83 (V): CB 35.576 35.576 34.897 0.679 RESID 83 (V): H 8.911 8.911 8.724 0.187 RESID 84 (T): N 120.137 120.137 115.910 4.227 RESID 84 (T): HA 4.783 4.783 5.035 -0.252 RESID 84 (T): C 175.257 175.257 174.265 0.992 RESID 84 (T): CA 61.934 61.934 61.395 0.539 RESID 84 (T): CB 68.748 68.748 69.673 -0.925 RESID 84 (T): H 8.228 8.228 8.127 0.101 RESID 85 (S): N 125.178 125.178 120.049 5.129 RESID 85 (S): HA 4.552 4.552 4.372 0.180 RESID 85 (S): C 176.875 176.875 176.440 0.435 RESID 85 (S): CA 57.286 57.286 57.883 -0.598 RESID 85 (S): CB 66.744 66.744 63.993 2.751 RESID 85 (S): H 9.641 9.641 8.425 1.216 RESID 86 (Q): N 121.080 121.080 120.958 0.122 RESID 86 (Q): HA 4.113 4.113 4.206 -0.093 RESID 86 (Q): C 176.393 176.393 176.553 -0.160 RESID 86 (Q): CA 58.290 58.290 57.845 0.445 RESID 86 (Q): CB 28.443 28.443 28.358 0.085 RESID 86 (Q): H 9.379 9.379 8.840 0.539 RESID 87 (L): N 117.582 117.582 118.915 -1.333 RESID 87 (L): HA 4.290 4.290 4.308 -0.018 RESID 87 (L): C 175.023 175.023 176.991 -1.968 RESID 87 (L): CA 54.320 54.320 54.825 -0.505 RESID 87 (L): CB 44.277 44.277 42.561 1.716 RESID 87 (L): H 7.352 7.352 7.602 -0.250 RESID 88 (G): N 106.852 106.852 106.241 0.611 RESID 88 (G): C 174.437 174.437 173.590 0.847 RESID 88 (G): CA 44.892 44.892 44.935 -0.043 RESID 88 (G): H 7.942 7.942 7.486 0.456 RESID 89 (T): N 109.212 109.212 111.603 -2.391 RESID 89 (T): HA 4.520 4.520 4.506 0.014 RESID 89 (T): C 172.232 172.232 174.325 -2.093 RESID 89 (T): CA 58.639 58.639 60.219 -1.580 RESID 89 (T): CB 70.922 70.922 70.300 0.622 RESID 89 (T): H 7.086 7.086 7.494 -0.408 RESID 90 (I): N 121.192 121.192 124.606 -3.414 RESID 90 (I): HA 4.346 4.346 4.801 -0.455 RESID 90 (I): CA 60.578 60.578 60.005 0.573 RESID 90 (I): CB 38.022 38.022 37.066 0.956 RESID 90 (I): H 8.529 8.529 8.626 -0.097 RESID 91 (N): N 123.832 123.832 124.745 -0.913 RESID 91 (N): HA 5.331 5.331 5.171 0.160 RESID 91 (N): C 175.606 175.606 173.889 1.717 RESID 91 (N): CA 50.679 50.679 51.574 -0.895 RESID 91 (N): CB 42.029 42.029 42.783 -0.754 RESID 91 (N): H 8.813 8.813 8.978 -0.165 RESID 92 (N): N 114.977 114.977 117.040 -2.063 RESID 92 (N): HA 5.730 5.730 5.176 0.554 RESID 92 (N): C 173.714 173.714 173.240 0.474 RESID 92 (N): CA 54.557 54.557 52.880 1.677 RESID 92 (N): CB 42.275 42.275 41.276 0.999 RESID 92 (N): H 8.693 8.693 8.490 0.203 RESID 93 (L): N 120.049 120.049 123.979 -3.930 RESID 93 (L): HA 5.339 5.339 5.056 0.283 RESID 93 (L): C 175.937 175.937 175.282 0.655 RESID 93 (L): CA 53.394 53.394 54.282 -0.888 RESID 93 (L): CB 47.237 47.237 45.173 2.064 RESID 93 (L): H 7.589 7.589 8.214 -0.625 RESID 94 (I): N 124.644 124.644 127.300 -2.656 RESID 94 (I): HA 4.893 4.893 4.612 0.281 RESID 94 (I): C 172.070 172.070 173.926 -1.856 RESID 94 (I): CA 59.250 59.250 59.754 -0.504 RESID 94 (I): CB 42.095 42.095 42.166 -0.071 RESID 94 (I): H 9.266 9.266 9.495 -0.230 RESID 95 (H): N 126.857 126.857 126.166 0.691 RESID 95 (H): HA 5.137 5.137 5.134 0.003 RESID 95 (H): C 174.569 174.569 174.505 0.064 RESID 95 (H): CA 54.357 54.357 54.086 0.271 RESID 95 (H): CB 31.183 31.183 32.705 -1.522 RESID 95 (H): H 8.704 8.704 8.551 0.153 RESID 96 (V): N 128.553 128.553 122.375 6.178 RESID 96 (V): HA 4.149 4.149 4.337 -0.188 RESID 96 (V): C 175.533 175.533 174.904 0.629 RESID 96 (V): CA 62.493 62.493 61.699 0.794 RESID 96 (V): CB 32.371 32.371 33.781 -1.410 RESID 96 (V): H 9.101 9.101 8.865 0.236 RESID 97 (K): N 128.639 128.639 126.811 1.828 RESID 97 (K): HA 4.581 4.581 4.578 0.003 RESID 97 (K): C 176.045 176.045 175.344 0.701 RESID 97 (K): CA 55.149 55.149 54.423 0.726 RESID 97 (K): CB 34.664 34.664 34.761 -0.097 RESID 97 (K): H 8.715 8.715 8.634 0.081 RESID 98 (K): N 122.779 122.779 124.038 -1.259 RESID 98 (K): HA 4.150 4.150 4.477 -0.327 RESID 98 (K): C 176.953 176.953 176.770 0.183 RESID 98 (K): CA 57.297 57.297 56.817 0.480 RESID 98 (K): CB 32.857 32.857 30.849 2.008 RESID 98 (K): H 8.736 8.736 8.717 0.019 RESID 99 (S): N 116.779 116.779 117.201 -0.422 RESID 99 (S): HA 4.378 4.378 4.697 -0.319 RESID 99 (S): C 174.365 174.365 174.408 -0.043 RESID 99 (S): CA 58.599 58.599 59.707 -1.108 RESID 99 (S): CB 63.763 63.763 63.275 0.488 RESID 99 (S): H 8.394 8.394 8.423 -0.029 RESID 100 (D): N 122.456 122.456 120.954 1.502 RESID 100 (D): HA 4.542 4.542 4.601 -0.059 RESID 100 (D): C 175.829 175.829 177.331 -1.502 RESID 100 (D): CA 54.888 54.888 55.547 -0.659 RESID 100 (D): CB 40.971 40.971 40.886 0.085 RESID 100 (D): H 8.289 8.289 8.229 0.060 RESID 101 (F): N 118.610 118.610 119.778 -1.168 RESID 101 (F): HA 4.605 4.605 4.290 0.315 RESID 101 (F): C 175.336 175.336 176.252 -0.916 RESID 101 (F): CA 57.475 57.475 59.963 -2.488 RESID 101 (F): CB 39.632 39.632 39.901 -0.269 RESID 101 (F): H 7.920 7.920 7.561 0.359 RESID 102 (E): N 122.036 122.036 118.905 3.131 RESID 102 (E): HA 4.210 4.210 4.285 -0.075 RESID 102 (E): CA 56.356 56.356 56.170 0.186 RESID 102 (E): CB 30.629 30.629 29.345 1.284 RESID 102 (E): H 8.133 8.133 8.456 -0.323 RESID 103 (V): N 120.634 120.634 118.797 1.837 RESID 103 (V): HA 4.050 4.050 4.119 -0.069 RESID 103 (V): CA 61.837 61.837 61.753 0.084 RESID 103 (V): CB 33.191 33.191 33.790 -0.599 RESID 103 (V): H 7.929 7.929 7.368 0.561 RESID 104 (F): N 124.373 124.373 119.041 5.332 RESID 104 (F): HA 4.727 4.727 4.775 -0.048 RESID 104 (F): C 174.547 174.547 175.614 -1.067 RESID 104 (F): CA 57.194 57.194 57.532 -0.338 RESID 104 (F): CB 39.987 39.987 39.367 0.620 RESID 104 (F): H 8.343 8.343 7.671 0.672 N HA C CA CB H RESID 3 (M): 1.975 -0.178 0.397 0.669 -0.751 0.331 RESID 4 (G): -0.224 ----- -0.275 0.393 ----- -0.031 RESID 5 (I): 0.511 -0.054 1.175 -0.148 0.007 -0.084 RESID 6 (R): -1.840 -0.157 1.307 0.321 -0.753 0.000 RESID 7 (N): 1.092 -0.509 ----- 1.210 -1.601 -0.200 RESID 8 (S): 0.416 0.031 0.676 0.098 -0.066 -0.062 RESID 9 (D): 2.171 -0.259 1.446 1.466 -1.004 0.202 RESID 10 (S): -0.599 -0.366 1.598 1.099 -0.472 -0.002 RESID 11 (V): 0.831 -0.055 0.395 -0.313 -0.026 -0.192 RESID 12 (K): 2.339 ----- ----- -0.498 0.083 -0.065 RESID 13 (P): ----- -0.049 0.970 0.441 0.093 ----- RESID 14 (T): 0.048 0.099 0.301 -1.164 0.980 -0.023 RESID 15 (Q): -1.668 -0.142 0.348 0.236 -0.669 0.178 RESID 16 (Q): 2.252 -0.065 -0.821 -0.439 0.675 -0.148 RESID 17 (A): 2.588 0.251 -0.461 -0.513 2.083 0.125 RESID 18 (R): -2.174 0.165 -1.046 -0.746 -0.009 0.494 RESID 19 (P): ----- 0.021 -0.048 0.558 -0.206 ----- RESID 20 (T): 2.452 -0.252 -0.753 1.881 0.784 0.936 RESID 21 (V): -0.802 -0.285 0.764 1.396 -0.679 -0.063 RESID 22 (I): 1.203 -0.186 -0.550 -0.505 -0.475 0.364 RESID 23 (R): -1.524 0.475 -0.998 -0.939 1.825 -0.009 RESID 24 (W): -6.312 0.018 3.505 -0.230 0.523 -0.138 RESID 25 (S): 2.124 0.335 ----- 1.551 -0.346 0.657 RESID 26 (E): ----- -0.092 -0.193 -1.438 -1.884 ----- RESID 27 (G): 1.112 ----- -1.057 -0.439 ----- 0.008 RESID 28 (G): -1.060 ----- -1.424 -0.507 ----- -0.164 RESID 29 (K): 1.420 0.039 0.009 0.206 0.156 1.744 RESID 30 (E): 1.617 -0.171 -0.393 0.628 0.782 0.948 RESID 31 (V): 1.665 -0.232 -0.814 1.588 1.379 -0.390 RESID 32 (F): 0.008 -0.048 0.341 -0.559 0.636 0.086 RESID 33 (I): -2.668 0.310 -0.051 -0.145 1.506 0.499 RESID 34 (S): -4.429 -0.429 -1.736 -0.087 0.132 0.271 RESID 35 (G): -0.994 ----- -0.004 1.621 ----- -1.221 RESID 36 (S): -1.835 -0.767 0.475 -0.131 -1.117 0.931 RESID 37 (F): 0.153 0.047 -0.339 -1.602 -0.419 -0.802 RESID 38 (N): 2.895 0.406 1.235 -0.482 -2.262 -0.500 RESID 39 (N): -1.219 -0.089 -1.819 -0.249 -0.484 0.375 RESID 40 (W): 0.311 -0.081 1.839 -0.554 -1.399 0.404 RESID 41 (S): 0.932 -0.248 -0.401 0.259 0.208 -0.291 RESID 42 (T): -5.355 0.273 0.418 -0.847 1.256 -1.019 RESID 43 (K): ----- 0.413 ----- -0.843 1.280 ----- RESID 44 (I): 1.691 0.261 ----- -0.579 1.881 0.937 RESID 45 (P): ----- -0.400 -0.223 0.691 -0.095 ----- RESID 46 (L): -3.485 0.180 ----- 1.261 0.345 -0.240 RESID 47 (I): -6.916 0.360 -0.398 -1.391 1.923 0.554 RESID 48 (K): -0.627 0.039 0.603 0.422 0.365 0.192 RESID 49 (S): 2.253 -0.152 -0.813 -0.654 -1.441 0.190 RESID 50 (H): ----- -0.370 ----- -0.104 -2.415 ----- RESID 51 (N): ----- 0.141 ----- 0.337 -0.560 ----- RESID 52 (D): 2.199 0.331 -0.311 0.091 0.073 0.396 RESID 53 (F): -1.038 0.385 -0.660 -1.643 1.764 0.215 RESID 54 (V): 3.106 -0.092 ----- 0.948 0.706 0.316 RESID 55 (A): ----- -0.130 -0.827 -0.443 -0.673 ----- RESID 56 (I): -3.827 0.322 -0.180 -0.139 1.236 -0.343 RESID 57 (L): -1.844 0.078 -1.283 -1.175 2.153 0.113 RESID 58 (D): 4.229 -0.130 -0.023 -0.826 -1.574 0.242 RESID 59 (L): 0.095 -0.094 -0.160 0.435 0.505 0.108 RESID 60 (P): ----- 0.302 -0.702 -2.730 0.107 ----- RESID 61 (E): 3.011 -0.591 0.819 1.162 -1.931 0.311 RESID 62 (G): -2.372 ----- -1.044 -1.981 ----- 0.204 RESID 63 (E): -4.624 0.182 1.222 -0.152 -0.620 -0.185 RESID 64 (H): -1.107 -0.261 0.595 -0.285 1.016 -0.430 RESID 65 (Q): 1.637 0.419 0.686 -1.483 0.158 0.148 RESID 66 (Y): 0.145 0.323 -1.262 0.205 0.114 -0.426 RESID 67 (K): 3.169 -0.535 -1.686 3.436 -1.296 0.890 RESID 68 (F): 1.937 0.524 -1.120 0.454 -1.494 -0.266 RESID 69 (F): 1.963 -0.385 0.913 0.058 -1.236 0.289 RESID 70 (V): 0.490 -0.245 0.065 0.034 -0.585 0.577 RESID 71 (D): 2.780 0.033 0.033 0.209 0.761 0.346 RESID 72 (G): -2.606 ----- -0.419 0.168 ----- -0.795 RESID 73 (Q): 0.174 0.161 -0.269 -0.428 -0.628 -0.245 RESID 74 (W): 2.198 0.652 -0.041 0.125 0.282 0.448 RESID 75 (V): 3.555 0.033 -1.875 1.357 0.623 1.444 RESID 76 (H): 0.967 0.311 -1.005 0.568 0.232 -0.724 RESID 77 (D): 1.827 0.308 1.646 -0.135 0.422 2.122 RESID 78 (P): ----- 0.080 0.259 0.006 0.019 ----- RESID 79 (S): 2.139 0.020 -1.045 0.755 0.131 0.750 RESID 80 (E): 1.340 0.338 ----- -0.068 -0.192 -0.614 RESID 81 (P): ----- -0.056 1.394 0.758 0.442 ----- RESID 82 (V): -4.952 0.586 0.602 -0.448 1.773 0.160 RESID 83 (V): 0.964 -0.296 -2.630 0.154 0.679 0.187 RESID 84 (T): 4.227 -0.252 0.992 0.539 -0.925 0.101 RESID 85 (S): 5.129 0.180 0.435 -0.598 2.751 1.216 RESID 86 (Q): 0.122 -0.093 -0.160 0.445 0.085 0.539 RESID 87 (L): -1.333 -0.018 -1.968 -0.505 1.716 -0.250 RESID 88 (G): 0.611 ----- 0.847 -0.043 ----- 0.456 RESID 89 (T): -2.391 0.014 -2.093 -1.580 0.622 -0.408 RESID 90 (I): -3.414 -0.455 ----- 0.573 0.956 -0.097 RESID 91 (N): -0.913 0.160 1.717 -0.895 -0.754 -0.165 RESID 92 (N): -2.063 0.554 0.474 1.677 0.999 0.203 RESID 93 (L): -3.930 0.283 0.655 -0.888 2.064 -0.625 RESID 94 (I): -2.656 0.281 -1.856 -0.504 -0.071 -0.230 RESID 95 (H): 0.691 0.003 0.064 0.271 -1.522 0.153 RESID 96 (V): 6.178 -0.188 0.629 0.794 -1.410 0.236 RESID 97 (K): 1.828 0.003 0.701 0.726 -0.097 0.081 RESID 98 (K): -1.259 -0.327 0.183 0.480 2.008 0.019 RESID 99 (S): -0.422 -0.319 -0.043 -1.108 0.488 -0.029 RESID 100 (D): 1.502 -0.059 -1.502 -0.659 0.085 0.060 RESID 101 (F): -1.168 0.315 -0.916 -2.488 -0.269 0.359 RESID 102 (E): 3.131 -0.075 ----- 0.186 1.284 -0.323 RESID 103 (V): 1.837 -0.069 ----- 0.084 -0.599 0.561 RESID 104 (F): 5.332 -0.048 -1.067 -0.338 0.620 0.672 DATA CS_STAT_INFO N RMS: 2.625 ppm Count: 92 Average Difference: -0.121 +/- 2.637 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 108 Average Difference: 0.021 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 1.049 ppm Count: 90 Average Difference: 0.078 +/- 1.052 ppm DATA CS_STAT_INFO CA RMS: 0.944 ppm Count: 103 Average Difference: 0.018 +/- 0.948 ppm DATA CS_STAT_INFO CB RMS: 1.082 ppm Count: 96 Average Difference: -0.104 +/- 1.082 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 92 Average Difference: -0.125 +/- 0.549 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): N 116.886 116.886 123.178 -6.292 RESID 2 (A): HA 4.355 4.355 4.438 -0.083 RESID 2 (A): C 177.706 177.706 178.107 -0.401 RESID 2 (A): CA 52.606 52.606 52.157 0.449 RESID 2 (A): CB 19.392 19.392 19.392 -0.000 RESID 2 (A): H 7.160 7.160 8.063 -0.903 RESID 3 (M): N 119.671 119.671 123.401 -3.730 RESID 3 (M): HA 4.477 4.477 4.354 0.123 RESID 3 (M): C 176.670 176.670 176.826 -0.156 RESID 3 (M): CA 55.587 55.587 56.527 -0.940 RESID 3 (M): CB 32.898 32.898 32.913 -0.015 RESID 3 (M): H 8.525 8.525 8.717 -0.192 RESID 4 (G): N 110.196 110.196 108.269 1.927 RESID 4 (G): C 173.834 173.834 173.726 0.108 RESID 4 (G): CA 45.322 45.322 44.497 0.825 RESID 4 (G): H 8.395 8.395 8.080 0.315 RESID 5 (I): N 120.204 120.204 121.501 -1.297 RESID 5 (I): HA 4.185 4.185 4.363 -0.178 RESID 5 (I): C 176.241 176.241 175.223 1.018 RESID 5 (I): CA 61.105 61.105 60.509 0.596 RESID 5 (I): CB 38.877 38.877 39.036 -0.159 RESID 5 (I): H 7.986 7.986 8.021 -0.035 RESID 6 (R): N 125.289 125.289 125.950 -0.661 RESID 6 (R): HA 4.371 4.371 4.582 -0.211 RESID 6 (R): C 175.963 175.963 175.529 0.434 RESID 6 (R): CA 55.901 55.901 55.556 0.345 RESID 6 (R): CB 30.913 30.913 31.329 -0.416 RESID 6 (R): H 8.464 8.464 8.553 -0.089 RESID 7 (N): N 120.955 120.955 121.243 -0.288 RESID 7 (N): HA 4.702 4.702 4.739 -0.037 RESID 7 (N): CA 53.489 53.489 53.116 0.373 RESID 7 (N): CB 38.921 38.921 39.356 -0.435 RESID 7 (N): H 8.552 8.552 8.563 -0.011 RESID 8 (S): N 116.049 116.049 114.780 1.269 RESID 8 (S): HA 4.418 4.418 4.598 -0.180 RESID 8 (S): C 174.411 174.411 173.390 1.021 RESID 8 (S): CA 58.729 58.729 58.114 0.615 RESID 8 (S): CB 63.748 63.748 64.097 -0.349 RESID 8 (S): H 8.369 8.369 8.326 0.043 RESID 9 (D): N 122.115 122.115 120.872 1.243 RESID 9 (D): HA 4.631 4.631 4.816 -0.185 RESID 9 (D): C 176.309 176.309 174.376 1.933 RESID 9 (D): CA 54.633 54.633 53.298 1.335 RESID 9 (D): CB 41.099 41.099 42.583 -1.484 RESID 9 (D): H 8.336 8.336 8.311 0.025 RESID 10 (S): N 115.473 115.473 116.242 -0.769 RESID 10 (S): HA 4.427 4.427 4.687 -0.260 RESID 10 (S): C 174.344 174.344 174.231 0.113 RESID 10 (S): CA 58.568 58.568 57.801 0.767 RESID 10 (S): CB 63.894 63.894 65.268 -1.374 RESID 10 (S): H 8.140 8.140 8.195 -0.055 RESID 11 (V): N 121.765 121.765 119.582 2.183 RESID 11 (V): HA 4.111 4.111 3.716 0.395 RESID 11 (V): C 175.840 175.840 175.525 0.315 RESID 11 (V): CA 62.225 62.225 62.812 -0.587 RESID 11 (V): CB 32.578 32.578 31.225 1.353 RESID 11 (V): H 8.044 8.044 8.379 -0.335 RESID 12 (K): N 126.665 126.665 121.722 4.943 RESID 12 (K): CA 54.152 54.152 55.136 -0.984 RESID 12 (K): CB 32.576 32.576 32.041 0.535 RESID 12 (K): H 8.357 8.357 7.954 0.403 RESID 13 (P): HA 4.487 4.487 4.460 0.027 RESID 13 (P): C 177.048 177.048 176.704 0.344 RESID 13 (P): CA 63.143 63.143 62.520 0.623 RESID 13 (P): CB 32.185 32.185 31.987 0.198 RESID 14 (T): N 114.592 114.592 111.214 3.378 RESID 14 (T): HA 4.280 4.280 4.142 0.138 RESID 14 (T): C 174.490 174.490 174.309 0.181 RESID 14 (T): CA 62.033 62.033 62.697 -0.664 RESID 14 (T): CB 69.818 69.818 69.219 0.599 RESID 14 (T): H 8.235 8.235 8.068 0.167 RESID 15 (Q): N 122.606 122.606 119.733 2.873 RESID 15 (Q): HA 4.370 4.370 4.518 -0.148 RESID 15 (Q): C 175.455 175.455 175.542 -0.087 RESID 15 (Q): CA 55.624 55.624 54.982 0.642 RESID 15 (Q): CB 29.713 29.713 30.653 -0.940 RESID 15 (Q): H 8.382 8.382 8.328 0.054 RESID 16 (Q): N 122.140 122.140 118.001 4.139 RESID 16 (Q): HA 4.287 4.287 4.525 -0.238 RESID 16 (Q): C 175.106 175.106 176.598 -1.492 RESID 16 (Q): CA 55.628 55.628 55.633 -0.006 RESID 16 (Q): CB 29.783 29.783 29.617 0.166 RESID 16 (Q): H 8.454 8.454 8.476 -0.022 RESID 17 (A): N 125.456 125.456 123.952 1.504 RESID 17 (A): HA 4.323 4.323 4.188 0.135 RESID 17 (A): C 176.727 176.727 177.126 -0.399 RESID 17 (A): CA 51.835 51.835 52.304 -0.469 RESID 17 (A): CB 19.883 19.883 19.623 0.260 RESID 17 (A): H 8.330 8.330 7.764 0.566 RESID 18 (R): N 122.051 122.051 120.485 1.566 RESID 18 (R): HA 4.648 4.648 4.851 -0.203 RESID 18 (R): C 174.137 174.137 174.282 -0.145 RESID 18 (R): CA 53.331 53.331 52.408 0.923 RESID 18 (R): CB 30.829 30.829 30.085 0.744 RESID 18 (R): H 8.547 8.547 8.106 0.441 RESID 19 (P): HA 4.612 4.612 4.593 0.019 RESID 19 (P): C 176.168 176.168 176.165 0.003 RESID 19 (P): CA 63.182 63.182 62.559 0.623 RESID 19 (P): CB 32.172 32.172 32.660 -0.488 RESID 20 (T): N 121.618 121.618 117.867 3.751 RESID 20 (T): HA 4.236 4.236 4.470 -0.234 RESID 20 (T): C 172.353 172.353 172.763 -0.410 RESID 20 (T): CA 63.190 63.190 61.611 1.579 RESID 20 (T): CB 71.081 71.081 71.422 -0.341 RESID 20 (T): H 9.060 9.060 8.238 0.822 RESID 21 (V): N 127.181 127.181 127.084 0.097 RESID 21 (V): HA 4.594 4.594 4.819 -0.225 RESID 21 (V): C 175.430 175.430 174.767 0.663 RESID 21 (V): CA 61.641 61.641 59.901 1.740 RESID 21 (V): CB 32.330 32.330 32.841 -0.511 RESID 21 (V): H 8.549 8.549 8.431 0.118 RESID 22 (I): N 130.361 130.361 129.718 0.643 RESID 22 (I): HA 4.301 4.301 4.477 -0.176 RESID 22 (I): C 173.845 173.845 174.581 -0.736 RESID 22 (I): CA 59.654 59.654 60.063 -0.409 RESID 22 (I): CB 39.797 39.797 40.789 -0.992 RESID 22 (I): H 8.901 8.901 9.168 -0.267 RESID 23 (R): N 125.867 125.867 125.436 0.431 RESID 23 (R): HA 5.490 5.490 5.182 0.308 RESID 23 (R): C 174.214 174.214 174.897 -0.683 RESID 23 (R): CA 54.176 54.176 54.881 -0.705 RESID 23 (R): CB 34.569 34.569 34.066 0.503 RESID 23 (R): H 8.679 8.679 8.649 0.030 RESID 24 (W): N 123.202 123.202 125.925 -2.723 RESID 24 (W): HA 4.817 4.817 4.737 0.080 RESID 24 (W): C 177.268 177.268 173.543 3.725 RESID 24 (W): CA 55.975 55.975 56.398 -0.423 RESID 24 (W): CB 32.275 32.275 32.822 -0.547 RESID 24 (W): H 9.130 9.130 9.168 -0.038 RESID 25 (S): N 123.632 123.632 121.270 2.362 RESID 25 (S): HA 4.844 4.844 4.334 0.510 RESID 25 (S): CA 58.551 58.551 57.070 1.481 RESID 25 (S): CB 64.237 64.237 63.665 0.572 RESID 25 (S): H 8.828 8.828 7.824 1.004 RESID 26 (E): HA 4.157 4.157 4.255 -0.098 RESID 26 (E): C 175.937 175.937 175.627 0.310 RESID 26 (E): CA 55.392 55.392 56.952 -1.560 RESID 26 (E): CB 29.303 29.303 30.917 -1.614 RESID 27 (G): N 109.252 109.252 108.421 0.831 RESID 27 (G): C 173.366 173.366 174.867 -1.501 RESID 27 (G): CA 44.659 44.659 44.855 -0.196 RESID 27 (G): H 8.425 8.425 8.391 0.034 RESID 28 (G): N 106.555 106.555 108.581 -2.026 RESID 28 (G): C 172.508 172.508 174.208 -1.700 RESID 28 (G): CA 43.733 43.733 44.276 -0.543 RESID 28 (G): H 7.939 7.939 7.847 0.092 RESID 29 (K): N 120.690 120.690 117.401 3.289 RESID 29 (K): HA 4.640 4.640 4.583 0.057 RESID 29 (K): C 177.163 177.163 176.779 0.384 RESID 29 (K): CA 58.066 58.066 56.997 1.069 RESID 29 (K): CB 33.892 33.892 33.403 0.489 RESID 29 (K): H 10.041 10.041 8.456 1.585 RESID 30 (E): N 121.716 121.716 120.821 0.895 RESID 30 (E): HA 4.217 4.217 4.429 -0.212 RESID 30 (E): C 173.549 173.549 173.770 -0.221 RESID 30 (E): CA 56.010 56.010 55.055 0.955 RESID 30 (E): CB 32.345 32.345 31.430 0.915 RESID 30 (E): H 8.921 8.921 8.257 0.664 RESID 31 (V): N 124.290 124.290 122.317 1.973 RESID 31 (V): HA 4.465 4.465 4.797 -0.332 RESID 31 (V): C 173.517 173.517 174.352 -0.835 RESID 31 (V): CA 61.509 61.509 60.180 1.329 RESID 31 (V): CB 35.184 35.184 33.506 1.678 RESID 31 (V): H 7.643 7.643 7.998 -0.355 RESID 32 (F): N 124.288 124.288 124.228 0.060 RESID 32 (F): HA 5.579 5.579 5.491 0.088 RESID 32 (F): C 174.810 174.810 174.401 0.409 RESID 32 (F): CA 55.239 55.239 55.927 -0.688 RESID 32 (F): CB 44.416 44.416 43.575 0.841 RESID 32 (F): H 8.907 8.907 9.049 -0.142 RESID 33 (I): N 116.983 116.983 118.830 -1.847 RESID 33 (I): HA 5.442 5.442 4.771 0.671 RESID 33 (I): C 173.651 173.651 173.621 0.030 RESID 33 (I): CA 59.494 59.494 59.834 -0.340 RESID 33 (I): CB 43.358 43.358 41.803 1.555 RESID 33 (I): H 9.335 9.335 8.686 0.649 RESID 34 (S): N 117.312 117.312 121.338 -4.026 RESID 34 (S): HA 4.461 4.461 4.506 -0.045 RESID 34 (S): C 170.874 170.874 172.428 -1.554 RESID 34 (S): CA 57.403 57.403 57.059 0.344 RESID 34 (S): CB 66.630 66.630 65.324 1.306 RESID 34 (S): H 8.524 8.524 7.975 0.549 RESID 35 (G): N 107.585 107.585 108.242 -0.657 RESID 35 (G): C 171.975 171.975 172.133 -0.158 RESID 35 (G): CA 45.359 45.359 43.348 2.011 RESID 35 (G): H 7.079 7.079 7.205 -0.126 RESID 36 (S): N 114.672 114.672 117.419 -2.747 RESID 36 (S): HA 3.499 3.499 4.378 -0.879 RESID 36 (S): C 177.350 177.350 176.844 0.506 RESID 36 (S): CA 60.910 60.910 60.541 0.369 RESID 36 (S): CB 62.439 62.439 63.656 -1.217 RESID 36 (S): H 8.875 8.875 7.893 0.982 RESID 37 (F): N 118.700 118.700 117.321 1.379 RESID 37 (F): HA 4.476 4.476 4.448 0.028 RESID 37 (F): C 175.122 175.122 175.487 -0.365 RESID 37 (F): CA 56.991 56.991 58.017 -1.026 RESID 37 (F): CB 38.121 38.121 38.129 -0.008 RESID 37 (F): H 6.555 6.555 7.277 -0.722 RESID 38 (N): N 120.200 120.200 117.301 2.899 RESID 38 (N): HA 4.989 4.989 4.827 0.162 RESID 38 (N): C 176.279 176.279 174.223 2.056 RESID 38 (N): CA 51.275 51.275 52.356 -1.081 RESID 38 (N): CB 37.258 37.258 40.043 -2.785 RESID 38 (N): H 6.515 6.515 6.923 -0.408 RESID 39 (N): N 117.638 117.638 117.657 -0.019 RESID 39 (N): HA 4.354 4.354 4.445 -0.091 RESID 39 (N): C 173.003 173.003 175.004 -2.001 RESID 39 (N): CA 54.843 54.843 54.653 0.190 RESID 39 (N): CB 37.196 37.196 37.846 -0.650 RESID 39 (N): H 7.890 7.890 7.638 0.252 RESID 40 (W): N 114.019 114.019 114.336 -0.317 RESID 40 (W): HA 4.188 4.188 4.136 0.053 RESID 40 (W): C 177.846 177.846 175.594 2.252 RESID 40 (W): CA 57.367 57.367 58.077 -0.710 RESID 40 (W): CB 24.803 24.803 26.176 -1.373 RESID 40 (W): H 8.359 8.359 8.019 0.340 RESID 41 (S): N 114.771 114.771 113.462 1.309 RESID 41 (S): HA 4.101 4.101 4.448 -0.347 RESID 41 (S): C 174.912 174.912 174.845 0.067 RESID 41 (S): CA 61.121 61.121 60.319 0.802 RESID 41 (S): CB 64.278 64.278 64.970 -0.692 RESID 41 (S): H 7.723 7.723 7.821 -0.098 RESID 42 (T): N 110.598 110.598 116.856 -6.258 RESID 42 (T): HA 4.619 4.619 4.364 0.255 RESID 42 (T): C 173.710 173.710 173.187 0.523 RESID 42 (T): CA 59.875 59.875 60.540 -0.665 RESID 42 (T): CB 71.080 71.080 69.500 1.580 RESID 42 (T): H 7.033 7.033 8.071 -1.038 RESID 43 (K): HA 4.798 4.798 4.397 0.401 RESID 43 (K): CA 55.182 55.182 55.956 -0.774 RESID 43 (K): CB 33.180 33.180 32.556 0.624 RESID 44 (I): N 128.159 128.159 126.120 2.039 RESID 44 (I): HA 4.665 4.665 4.358 0.307 RESID 44 (I): CA 58.649 58.649 59.251 -0.602 RESID 44 (I): CB 40.546 40.546 38.340 2.206 RESID 44 (I): H 9.723 9.723 8.624 1.099 RESID 45 (P): HA 4.326 4.326 4.597 -0.271 RESID 45 (P): C 176.008 176.008 176.148 -0.140 RESID 45 (P): CA 63.150 63.150 62.403 0.747 RESID 45 (P): CB 32.071 32.071 32.268 -0.197 RESID 46 (L): N 122.618 122.618 125.694 -3.076 RESID 46 (L): HA 4.524 4.524 4.307 0.217 RESID 46 (L): CA 55.779 55.779 54.441 1.338 RESID 46 (L): CB 42.887 42.887 42.602 0.285 RESID 46 (L): H 8.210 8.210 8.422 -0.212 RESID 47 (I): N 119.997 119.997 125.705 -5.708 RESID 47 (I): HA 4.386 4.386 4.006 0.380 RESID 47 (I): C 175.817 175.817 176.007 -0.190 RESID 47 (I): CA 59.462 59.462 60.682 -1.220 RESID 47 (I): CB 39.566 39.566 37.291 2.275 RESID 47 (I): H 8.719 8.719 8.212 0.507 RESID 48 (K): N 127.735 127.735 130.286 -2.551 RESID 48 (K): HA 3.938 3.938 3.851 0.087 RESID 48 (K): C 176.291 176.291 175.806 0.485 RESID 48 (K): CA 56.688 56.688 56.477 0.211 RESID 48 (K): CB 32.749 32.749 32.696 0.053 RESID 48 (K): H 8.656 8.656 8.685 -0.029 RESID 49 (S): N 122.161 122.161 121.540 0.621 RESID 49 (S): HA 4.395 4.395 4.428 -0.033 RESID 49 (S): C 173.923 173.923 174.430 -0.507 RESID 49 (S): CA 56.646 56.646 57.348 -0.702 RESID 49 (S): CB 63.123 63.123 63.972 -0.849 RESID 49 (S): H 8.629 8.629 8.219 0.410 RESID 50 (H): HA 4.065 4.065 4.460 -0.395 RESID 50 (H): CA 58.070 58.070 57.994 0.076 RESID 50 (H): CB 27.571 27.571 30.050 -2.479 RESID 51 (N): HA 4.731 4.731 4.719 0.012 RESID 51 (N): CA 53.837 53.837 53.865 -0.028 RESID 51 (N): CB 39.159 39.159 40.190 -1.031 RESID 52 (D): N 119.232 119.232 115.549 3.683 RESID 52 (D): HA 4.982 4.982 4.626 0.356 RESID 52 (D): C 174.161 174.161 174.723 -0.562 RESID 52 (D): CA 53.613 53.613 53.536 0.077 RESID 52 (D): CB 43.595 43.595 43.286 0.309 RESID 52 (D): H 8.011 8.011 7.622 0.389 RESID 53 (F): N 118.122 118.122 119.210 -1.088 RESID 53 (F): HA 5.186 5.186 4.794 0.392 RESID 53 (F): C 175.296 175.296 175.670 -0.374 RESID 53 (F): CA 57.446 57.446 58.938 -1.492 RESID 53 (F): CB 41.963 41.963 40.045 1.918 RESID 53 (F): H 8.516 8.516 8.190 0.326 RESID 54 (V): N 118.602 118.602 115.126 3.476 RESID 54 (V): HA 5.337 5.337 5.481 -0.144 RESID 54 (V): CA 60.386 60.386 59.427 0.959 RESID 54 (V): CB 36.684 36.684 36.120 0.563 RESID 54 (V): H 9.350 9.350 9.061 0.289 RESID 55 (A): HA 4.728 4.728 4.939 -0.211 RESID 55 (A): C 174.798 174.798 175.340 -0.542 RESID 55 (A): CA 50.792 50.792 50.808 -0.016 RESID 55 (A): CB 21.382 21.382 22.732 -1.350 RESID 56 (I): N 121.147 121.147 124.632 -3.485 RESID 56 (I): HA 4.543 4.543 4.632 -0.089 RESID 56 (I): C 175.528 175.528 175.734 -0.206 RESID 56 (I): CA 60.901 60.901 60.486 0.415 RESID 56 (I): CB 38.343 38.343 37.962 0.381 RESID 56 (I): H 8.218 8.218 8.493 -0.275 RESID 57 (L): N 127.262 127.262 127.629 -0.367 RESID 57 (L): HA 4.529 4.529 4.369 0.160 RESID 57 (L): C 175.136 175.136 175.943 -0.807 RESID 57 (L): CA 52.714 52.714 53.197 -0.483 RESID 57 (L): CB 45.291 45.291 43.269 2.022 RESID 57 (L): H 8.808 8.808 8.653 0.155 RESID 58 (D): N 124.321 124.321 119.791 4.530 RESID 58 (D): HA 4.650 4.650 4.629 0.021 RESID 58 (D): C 174.919 174.919 174.434 0.485 RESID 58 (D): CA 52.987 52.987 53.083 -0.096 RESID 58 (D): CB 39.673 39.673 40.100 -0.427 RESID 58 (D): H 8.593 8.593 8.260 0.333 RESID 59 (L): N 123.969 123.969 123.028 0.941 RESID 59 (L): HA 4.572 4.572 4.774 -0.202 RESID 59 (L): C 175.046 175.046 175.499 -0.453 RESID 59 (L): CA 50.964 50.964 50.696 0.268 RESID 59 (L): CB 42.953 42.953 43.175 -0.222 RESID 59 (L): H 7.685 7.685 7.610 0.075 RESID 60 (P): HA 4.628 4.628 4.328 0.300 RESID 60 (P): C 175.565 175.565 176.536 -0.971 RESID 60 (P): CA 61.577 61.577 64.570 -2.993 RESID 60 (P): CB 32.705 32.705 32.446 0.259 RESID 61 (E): N 119.228 119.228 118.557 0.671 RESID 61 (E): HA 3.887 3.887 4.368 -0.481 RESID 61 (E): C 176.144 176.144 174.931 1.213 RESID 61 (E): CA 57.488 57.488 56.448 1.040 RESID 61 (E): CB 30.276 30.276 30.974 -0.698 RESID 61 (E): H 8.507 8.507 8.206 0.301 RESID 62 (G): N 111.560 111.560 114.542 -2.982 RESID 62 (G): C 171.300 171.300 172.196 -0.896 RESID 62 (G): CA 43.532 43.532 45.508 -1.976 RESID 62 (G): H 8.831 8.831 8.450 0.381 RESID 63 (E): N 119.060 119.060 123.087 -4.027 RESID 63 (E): HA 4.857 4.857 4.955 -0.098 RESID 63 (E): C 175.572 175.572 174.464 1.108 RESID 63 (E): CA 54.917 54.917 54.880 0.037 RESID 63 (E): CB 31.372 31.372 31.924 -0.552 RESID 63 (E): H 8.015 8.015 8.083 -0.068 RESID 64 (H): N 121.537 121.537 122.115 -0.578 RESID 64 (H): HA 4.852 4.852 4.974 -0.122 RESID 64 (H): C 174.629 174.629 173.438 1.191 RESID 64 (H): CA 55.046 55.046 54.668 0.378 RESID 64 (H): CB 34.139 34.139 34.060 0.079 RESID 64 (H): H 8.832 8.832 9.601 -0.769 RESID 65 (Q): N 121.618 121.618 118.493 3.125 RESID 65 (Q): HA 5.705 5.705 5.307 0.398 RESID 65 (Q): C 176.317 176.317 175.692 0.625 RESID 65 (Q): CA 53.957 53.957 55.219 -1.262 RESID 65 (Q): CB 32.362 32.362 32.677 -0.315 RESID 65 (Q): H 8.684 8.684 8.864 -0.180 RESID 66 (Y): N 116.465 116.465 117.352 -0.887 RESID 66 (Y): HA 5.317 5.317 4.938 0.379 RESID 66 (Y): C 171.716 171.716 172.520 -0.804 RESID 66 (Y): CA 56.868 56.868 56.669 0.199 RESID 66 (Y): CB 41.007 41.007 40.922 0.085 RESID 66 (Y): H 8.943 8.943 9.641 -0.698 RESID 67 (K): N 119.934 119.934 116.066 3.868 RESID 67 (K): HA 4.524 4.524 4.907 -0.383 RESID 67 (K): C 173.050 173.050 173.744 -0.694 RESID 67 (K): CA 57.695 57.695 54.903 2.792 RESID 67 (K): CB 36.637 36.637 36.158 0.479 RESID 67 (K): H 9.087 9.087 7.513 1.574 RESID 68 (F): N 120.459 120.459 116.467 3.992 RESID 68 (F): HA 5.512 5.512 5.041 0.471 RESID 68 (F): C 173.807 173.807 173.978 -0.171 RESID 68 (F): CA 57.137 57.137 56.336 0.801 RESID 68 (F): CB 40.781 40.781 43.000 -2.219 RESID 68 (F): H 7.962 7.962 7.996 -0.034 RESID 69 (F): N 125.179 125.179 123.519 1.660 RESID 69 (F): HA 4.716 4.716 5.228 -0.512 RESID 69 (F): C 174.473 174.473 173.718 0.755 RESID 69 (F): CA 56.297 56.297 55.868 0.429 RESID 69 (F): CB 40.746 40.746 41.787 -1.041 RESID 69 (F): H 8.836 8.836 8.879 -0.043 RESID 70 (V): N 127.072 127.072 126.363 0.709 RESID 70 (V): HA 4.389 4.389 4.641 -0.252 RESID 70 (V): C 175.646 175.646 175.729 -0.083 RESID 70 (V): CA 60.703 60.703 60.741 -0.038 RESID 70 (V): CB 33.685 33.685 34.118 -0.433 RESID 70 (V): H 8.750 8.750 7.831 0.919 RESID 71 (D): N 129.004 129.004 128.340 0.664 RESID 71 (D): HA 4.281 4.281 4.241 0.040 RESID 71 (D): C 176.141 176.141 176.076 0.065 RESID 71 (D): CA 55.751 55.751 55.655 0.096 RESID 71 (D): CB 39.670 39.670 39.169 0.501 RESID 71 (D): H 8.968 8.968 8.711 0.257 RESID 72 (G): N 100.892 100.892 103.657 -2.765 RESID 72 (G): C 173.156 173.156 173.508 -0.352 RESID 72 (G): CA 45.467 45.467 45.402 0.065 RESID 72 (G): H 7.532 7.532 8.408 -0.876 RESID 73 (Q): N 117.670 117.670 116.692 0.978 RESID 73 (Q): HA 4.521 4.521 4.524 -0.003 RESID 73 (Q): C 174.015 174.015 174.228 -0.213 RESID 73 (Q): CA 53.315 53.315 53.588 -0.273 RESID 73 (Q): CB 31.897 31.897 32.553 -0.656 RESID 73 (Q): H 6.972 6.972 7.142 -0.170 RESID 74 (W): N 124.138 124.138 121.202 2.936 RESID 74 (W): HA 5.693 5.693 5.142 0.551 RESID 74 (W): C 177.147 177.147 176.946 0.201 RESID 74 (W): CA 57.020 57.020 56.609 0.411 RESID 74 (W): CB 30.432 30.432 30.443 -0.011 RESID 74 (W): H 8.989 8.989 8.562 0.427 RESID 75 (V): N 123.056 123.056 120.476 2.580 RESID 75 (V): HA 4.940 4.940 4.877 0.063 RESID 75 (V): C 172.513 172.513 174.006 -1.493 RESID 75 (V): CA 61.024 61.024 59.882 1.142 RESID 75 (V): CB 36.364 36.364 35.382 0.982 RESID 75 (V): H 9.824 9.824 8.601 1.223 RESID 76 (H): N 120.174 120.174 119.218 0.956 RESID 76 (H): HA 5.581 5.581 5.245 0.336 RESID 76 (H): C 173.141 173.141 173.951 -0.810 RESID 76 (H): CA 54.214 54.214 53.920 0.294 RESID 76 (H): CB 32.942 32.942 32.823 0.119 RESID 76 (H): H 7.732 7.732 8.305 -0.573 RESID 77 (D): N 121.468 121.468 121.997 -0.529 RESID 77 (D): HA 5.148 5.148 4.933 0.215 RESID 77 (D): C 177.178 177.178 175.787 1.391 RESID 77 (D): CA 50.586 50.586 50.341 0.245 RESID 77 (D): CB 42.265 42.265 42.581 -0.316 RESID 77 (D): H 10.724 10.724 8.726 1.998 RESID 78 (P): HA 4.561 4.561 4.604 -0.043 RESID 78 (P): C 177.474 177.474 176.957 0.517 RESID 78 (P): CA 64.070 64.070 64.223 -0.153 RESID 78 (P): CB 32.341 32.341 32.487 -0.146 RESID 79 (S): N 116.156 116.156 113.407 2.749 RESID 79 (S): HA 4.516 4.516 4.448 0.068 RESID 79 (S): C 173.815 173.815 174.860 -1.045 RESID 79 (S): CA 59.325 59.325 59.190 0.135 RESID 79 (S): CB 63.859 63.859 63.548 0.311 RESID 79 (S): H 8.891 8.891 8.125 0.766 RESID 80 (E): N 122.460 122.460 120.331 2.129 RESID 80 (E): HA 5.007 5.007 4.718 0.289 RESID 80 (E): CA 53.408 53.408 53.161 0.247 RESID 80 (E): CB 30.595 30.595 30.982 -0.387 RESID 80 (E): H 7.367 7.367 7.629 -0.262 RESID 81 (P): HA 4.481 4.481 4.560 -0.079 RESID 81 (P): C 177.067 177.067 175.957 1.110 RESID 81 (P): CA 63.751 63.751 63.113 0.638 RESID 81 (P): CB 32.526 32.526 32.265 0.261 RESID 82 (V): N 114.124 114.124 117.715 -3.591 RESID 82 (V): HA 5.595 5.595 5.097 0.498 RESID 82 (V): C 175.730 175.730 174.859 0.871 RESID 82 (V): CA 58.539 58.539 59.389 -0.850 RESID 82 (V): CB 36.666 36.666 35.241 1.425 RESID 82 (V): H 8.192 8.192 7.994 0.198 RESID 83 (V): N 117.870 117.870 118.549 -0.679 RESID 83 (V): HA 4.441 4.441 4.747 -0.306 RESID 83 (V): C 172.570 172.570 174.706 -2.136 RESID 83 (V): CA 59.813 59.813 59.535 0.278 RESID 83 (V): CB 35.576 35.576 35.246 0.330 RESID 83 (V): H 8.911 8.911 8.828 0.083 RESID 84 (T): N 120.137 120.137 115.845 4.292 RESID 84 (T): HA 4.783 4.783 5.024 -0.241 RESID 84 (T): C 175.257 175.257 174.277 0.980 RESID 84 (T): CA 61.934 61.934 61.217 0.717 RESID 84 (T): CB 68.748 68.748 69.610 -0.862 RESID 84 (T): H 8.228 8.228 8.131 0.097 RESID 85 (S): N 125.178 125.178 120.594 4.584 RESID 85 (S): HA 4.552 4.552 4.347 0.205 RESID 85 (S): C 176.875 176.875 176.295 0.580 RESID 85 (S): CA 57.286 57.286 58.620 -1.334 RESID 85 (S): CB 66.744 66.744 63.948 2.796 RESID 85 (S): H 9.641 9.641 8.458 1.183 RESID 86 (Q): N 121.080 121.080 121.761 -0.681 RESID 86 (Q): HA 4.113 4.113 4.109 0.004 RESID 86 (Q): C 176.393 176.393 176.752 -0.359 RESID 86 (Q): CA 58.290 58.290 58.309 -0.019 RESID 86 (Q): CB 28.443 28.443 28.126 0.317 RESID 86 (Q): H 9.379 9.379 8.863 0.516 RESID 87 (L): N 117.582 117.582 118.797 -1.215 RESID 87 (L): HA 4.290 4.290 4.243 0.047 RESID 87 (L): C 175.023 175.023 177.128 -2.105 RESID 87 (L): CA 54.320 54.320 54.975 -0.655 RESID 87 (L): CB 44.277 44.277 42.509 1.768 RESID 87 (L): H 7.352 7.352 7.563 -0.211 RESID 88 (G): N 106.852 106.852 106.024 0.828 RESID 88 (G): C 174.437 174.437 173.560 0.877 RESID 88 (G): CA 44.892 44.892 44.898 -0.006 RESID 88 (G): H 7.942 7.942 7.651 0.291 RESID 89 (T): N 109.212 109.212 111.263 -2.051 RESID 89 (T): HA 4.520 4.520 4.432 0.088 RESID 89 (T): C 172.232 172.232 174.217 -1.985 RESID 89 (T): CA 58.639 58.639 60.081 -1.442 RESID 89 (T): CB 70.922 70.922 70.166 0.756 RESID 89 (T): H 7.086 7.086 7.460 -0.374 RESID 90 (I): N 121.192 121.192 124.458 -3.266 RESID 90 (I): HA 4.346 4.346 4.795 -0.449 RESID 90 (I): CA 60.578 60.578 59.460 1.118 RESID 90 (I): CB 38.022 38.022 36.419 1.603 RESID 90 (I): H 8.529 8.529 8.484 0.045 RESID 91 (N): N 123.832 123.832 124.542 -0.710 RESID 91 (N): HA 5.331 5.331 5.076 0.255 RESID 91 (N): C 175.606 175.606 173.998 1.608 RESID 91 (N): CA 50.679 50.679 51.426 -0.747 RESID 91 (N): CB 42.029 42.029 41.348 0.681 RESID 91 (N): H 8.813 8.813 8.510 0.303 RESID 92 (N): N 114.977 114.977 116.775 -1.798 RESID 92 (N): HA 5.730 5.730 5.193 0.537 RESID 92 (N): C 173.714 173.714 173.245 0.469 RESID 92 (N): CA 54.557 54.557 52.866 1.691 RESID 92 (N): CB 42.275 42.275 41.394 0.881 RESID 92 (N): H 8.693 8.693 8.948 -0.255 RESID 93 (L): N 120.049 120.049 124.114 -4.065 RESID 93 (L): HA 5.339 5.339 5.229 0.110 RESID 93 (L): C 175.937 175.937 175.396 0.541 RESID 93 (L): CA 53.394 53.394 54.198 -0.804 RESID 93 (L): CB 47.237 47.237 44.664 2.572 RESID 93 (L): H 7.589 7.589 8.159 -0.570 RESID 94 (I): N 124.644 124.644 127.338 -2.694 RESID 94 (I): HA 4.893 4.893 4.573 0.320 RESID 94 (I): C 172.070 172.070 173.917 -1.847 RESID 94 (I): CA 59.250 59.250 59.787 -0.537 RESID 94 (I): CB 42.095 42.095 41.887 0.208 RESID 94 (I): H 9.266 9.266 9.390 -0.124 RESID 95 (H): N 126.857 126.857 125.911 0.946 RESID 95 (H): HA 5.137 5.137 5.219 -0.082 RESID 95 (H): C 174.569 174.569 174.407 0.162 RESID 95 (H): CA 54.357 54.357 54.312 0.045 RESID 95 (H): CB 31.183 31.183 32.971 -1.788 RESID 95 (H): H 8.704 8.704 8.506 0.198 RESID 96 (V): N 128.553 128.553 122.982 5.571 RESID 96 (V): HA 4.149 4.149 4.418 -0.269 RESID 96 (V): C 175.533 175.533 174.883 0.650 RESID 96 (V): CA 62.493 62.493 61.198 1.295 RESID 96 (V): CB 32.371 32.371 34.954 -2.583 RESID 96 (V): H 9.101 9.101 9.172 -0.071 RESID 97 (K): N 128.639 128.639 125.180 3.459 RESID 97 (K): HA 4.581 4.581 4.588 -0.007 RESID 97 (K): C 176.045 176.045 175.450 0.595 RESID 97 (K): CA 55.149 55.149 54.627 0.522 RESID 97 (K): CB 34.664 34.664 35.569 -0.905 RESID 97 (K): H 8.715 8.715 8.378 0.337 RESID 98 (K): N 122.779 122.779 124.186 -1.407 RESID 98 (K): HA 4.150 4.150 4.208 -0.058 RESID 98 (K): C 176.953 176.953 177.705 -0.752 RESID 98 (K): CA 57.297 57.297 57.158 0.139 RESID 98 (K): CB 32.857 32.857 32.380 0.477 RESID 98 (K): H 8.736 8.736 8.782 -0.046 RESID 99 (S): N 116.779 116.779 121.512 -4.733 RESID 99 (S): HA 4.378 4.378 4.362 0.016 RESID 99 (S): C 174.365 174.365 175.900 -1.535 RESID 99 (S): CA 58.599 58.599 60.753 -2.154 RESID 99 (S): CB 63.763 63.763 63.458 0.305 RESID 99 (S): H 8.394 8.394 8.756 -0.362 RESID 100 (D): N 122.456 122.456 122.073 0.383 RESID 100 (D): HA 4.542 4.542 4.509 0.033 RESID 100 (D): C 175.829 175.829 177.084 -1.255 RESID 100 (D): CA 54.888 54.888 56.706 -1.818 RESID 100 (D): CB 40.971 40.971 40.489 0.482 RESID 100 (D): H 8.289 8.289 8.778 -0.489 RESID 101 (F): N 118.610 118.610 118.059 0.551 RESID 101 (F): HA 4.605 4.605 4.358 0.247 RESID 101 (F): C 175.336 175.336 176.680 -1.344 RESID 101 (F): CA 57.475 57.475 59.604 -2.129 RESID 101 (F): CB 39.632 39.632 40.023 -0.391 RESID 101 (F): H 7.920 7.920 7.897 0.023 RESID 102 (E): N 122.036 122.036 118.630 3.406 RESID 102 (E): HA 4.210 4.210 4.045 0.165 RESID 102 (E): CA 56.356 56.356 57.621 -1.265 RESID 102 (E): CB 30.629 30.629 29.848 0.781 RESID 102 (E): H 8.133 8.133 7.808 0.325 RESID 103 (V): N 120.634 120.634 120.378 0.256 RESID 103 (V): HA 4.050 4.050 3.986 0.064 RESID 103 (V): CA 61.837 61.837 62.784 -0.947 RESID 103 (V): CB 33.191 33.191 32.692 0.499 RESID 103 (V): H 7.929 7.929 7.539 0.390 RESID 104 (F): N 124.373 124.373 127.529 -3.156 RESID 104 (F): HA 4.727 4.727 4.441 0.286 RESID 104 (F): C 174.547 174.547 175.674 -1.127 RESID 104 (F): CA 57.194 57.194 58.491 -1.297 RESID 104 (F): CB 39.987 39.987 39.362 0.625 RESID 104 (F): H 8.343 8.343 8.505 -0.162 N HA C CA CB H RESID 3 (M): -3.730 0.123 -0.156 -0.940 -0.015 -0.192 RESID 4 (G): 1.927 ----- 0.108 0.825 ----- 0.315 RESID 5 (I): -1.297 -0.178 1.018 0.596 -0.159 -0.035 RESID 6 (R): -0.661 -0.211 0.434 0.345 -0.416 -0.089 RESID 7 (N): -0.288 -0.037 ----- 0.373 -0.435 -0.011 RESID 8 (S): 1.269 -0.180 1.021 0.615 -0.349 0.043 RESID 9 (D): 1.243 -0.185 1.933 1.335 -1.484 0.025 RESID 10 (S): -0.769 -0.260 0.113 0.767 -1.374 -0.055 RESID 11 (V): 2.183 0.395 0.315 -0.587 1.353 -0.335 RESID 12 (K): 4.943 ----- ----- -0.984 0.535 0.403 RESID 13 (P): ----- 0.027 0.344 0.623 0.198 ----- RESID 14 (T): 3.378 0.138 0.181 -0.664 0.599 0.167 RESID 15 (Q): 2.873 -0.148 -0.087 0.642 -0.940 0.054 RESID 16 (Q): 4.139 -0.238 -1.492 -0.006 0.166 -0.022 RESID 17 (A): 1.504 0.135 -0.399 -0.469 0.260 0.566 RESID 18 (R): 1.566 -0.203 -0.145 0.923 0.744 0.441 RESID 19 (P): ----- 0.019 0.003 0.623 -0.488 ----- RESID 20 (T): 3.751 -0.234 -0.410 1.579 -0.341 0.822 RESID 21 (V): 0.097 -0.225 0.663 1.740 -0.511 0.118 RESID 22 (I): 0.643 -0.176 -0.736 -0.409 -0.992 -0.267 RESID 23 (R): 0.431 0.308 -0.683 -0.705 0.503 0.030 RESID 24 (W): -2.723 0.080 3.725 -0.423 -0.547 -0.038 RESID 25 (S): 2.362 0.510 ----- 1.481 0.572 1.004 RESID 26 (E): ----- -0.098 0.310 -1.560 -1.614 ----- RESID 27 (G): 0.831 ----- -1.501 -0.196 ----- 0.034 RESID 28 (G): -2.026 ----- -1.700 -0.543 ----- 0.092 RESID 29 (K): 3.289 0.057 0.384 1.069 0.489 1.585 RESID 30 (E): 0.895 -0.212 -0.221 0.955 0.915 0.664 RESID 31 (V): 1.973 -0.332 -0.835 1.329 1.678 -0.355 RESID 32 (F): 0.060 0.088 0.409 -0.688 0.841 -0.142 RESID 33 (I): -1.847 0.671 0.030 -0.340 1.555 0.649 RESID 34 (S): -4.026 -0.045 -1.554 0.344 1.306 0.549 RESID 35 (G): -0.657 ----- -0.158 2.011 ----- -0.126 RESID 36 (S): -2.747 -0.879 0.506 0.369 -1.217 0.982 RESID 37 (F): 1.379 0.028 -0.365 -1.026 -0.008 -0.722 RESID 38 (N): 2.899 0.162 2.056 -1.081 -2.785 -0.408 RESID 39 (N): -0.019 -0.091 -2.001 0.190 -0.650 0.252 RESID 40 (W): -0.317 0.053 2.252 -0.710 -1.373 0.340 RESID 41 (S): 1.309 -0.347 0.067 0.802 -0.692 -0.098 RESID 42 (T): -6.258 0.255 0.523 -0.665 1.580 -1.038 RESID 43 (K): ----- 0.401 ----- -0.774 0.624 ----- RESID 44 (I): 2.039 0.307 ----- -0.602 2.206 1.099 RESID 45 (P): ----- -0.271 -0.140 0.747 -0.197 ----- RESID 46 (L): -3.076 0.217 ----- 1.338 0.285 -0.212 RESID 47 (I): -5.708 0.380 -0.190 -1.220 2.275 0.507 RESID 48 (K): -2.551 0.087 0.485 0.211 0.053 -0.029 RESID 49 (S): 0.621 -0.033 -0.507 -0.702 -0.849 0.410 RESID 50 (H): ----- -0.395 ----- 0.076 -2.479 ----- RESID 51 (N): ----- 0.012 ----- -0.028 -1.031 ----- RESID 52 (D): 3.683 0.356 -0.562 0.077 0.309 0.389 RESID 53 (F): -1.088 0.392 -0.374 -1.492 1.918 0.326 RESID 54 (V): 3.476 -0.144 ----- 0.959 0.563 0.289 RESID 55 (A): ----- -0.211 -0.542 -0.016 -1.350 ----- RESID 56 (I): -3.485 -0.089 -0.206 0.415 0.381 -0.275 RESID 57 (L): -0.367 0.160 -0.807 -0.483 2.022 0.155 RESID 58 (D): 4.530 0.021 0.485 -0.096 -0.427 0.333 RESID 59 (L): 0.941 -0.202 -0.453 0.268 -0.222 0.075 RESID 60 (P): ----- 0.300 -0.971 -2.993 0.259 ----- RESID 61 (E): 0.671 -0.481 1.213 1.040 -0.698 0.301 RESID 62 (G): -2.982 ----- -0.896 -1.976 ----- 0.381 RESID 63 (E): -4.027 -0.098 1.108 0.037 -0.552 -0.068 RESID 64 (H): -0.578 -0.122 1.191 0.378 0.079 -0.769 RESID 65 (Q): 3.125 0.398 0.625 -1.262 -0.315 -0.180 RESID 66 (Y): -0.887 0.379 -0.804 0.199 0.085 -0.698 RESID 67 (K): 3.868 -0.383 -0.694 2.792 0.479 1.574 RESID 68 (F): 3.992 0.471 -0.171 0.801 -2.219 -0.034 RESID 69 (F): 1.660 -0.512 0.755 0.429 -1.041 -0.043 RESID 70 (V): 0.709 -0.252 -0.083 -0.038 -0.433 0.919 RESID 71 (D): 0.664 0.040 0.065 0.096 0.501 0.257 RESID 72 (G): -2.765 ----- -0.352 0.065 ----- -0.876 RESID 73 (Q): 0.978 -0.003 -0.213 -0.273 -0.656 -0.170 RESID 74 (W): 2.936 0.551 0.201 0.411 -0.011 0.427 RESID 75 (V): 2.580 0.063 -1.493 1.142 0.982 1.223 RESID 76 (H): 0.956 0.336 -0.810 0.294 0.119 -0.573 RESID 77 (D): -0.529 0.215 1.391 0.245 -0.316 1.998 RESID 78 (P): ----- -0.043 0.517 -0.153 -0.146 ----- RESID 79 (S): 2.749 0.068 -1.045 0.135 0.311 0.766 RESID 80 (E): 2.129 0.289 ----- 0.247 -0.387 -0.262 RESID 81 (P): ----- -0.079 1.110 0.638 0.261 ----- RESID 82 (V): -3.591 0.498 0.871 -0.850 1.425 0.198 RESID 83 (V): -0.679 -0.306 -2.136 0.278 0.330 0.083 RESID 84 (T): 4.292 -0.241 0.980 0.717 -0.862 0.097 RESID 85 (S): 4.584 0.205 0.580 -1.334 2.796 1.183 RESID 86 (Q): -0.681 0.004 -0.359 -0.019 0.317 0.516 RESID 87 (L): -1.215 0.047 -2.105 -0.655 1.768 -0.211 RESID 88 (G): 0.828 ----- 0.877 -0.006 ----- 0.291 RESID 89 (T): -2.051 0.088 -1.985 -1.442 0.756 -0.374 RESID 90 (I): -3.266 -0.449 ----- 1.118 1.603 0.045 RESID 91 (N): -0.710 0.255 1.608 -0.747 0.681 0.303 RESID 92 (N): -1.798 0.537 0.469 1.691 0.881 -0.255 RESID 93 (L): -4.065 0.110 0.541 -0.804 2.572 -0.570 RESID 94 (I): -2.694 0.320 -1.847 -0.537 0.208 -0.124 RESID 95 (H): 0.946 -0.082 0.162 0.045 -1.788 0.198 RESID 96 (V): 5.571 -0.269 0.650 1.295 -2.583 -0.071 RESID 97 (K): 3.459 -0.007 0.595 0.522 -0.905 0.337 RESID 98 (K): -1.407 -0.058 -0.752 0.139 0.477 -0.046 RESID 99 (S): -4.733 0.016 -1.535 -2.154 0.305 -0.362 RESID 100 (D): 0.383 0.033 -1.255 -1.818 0.482 -0.489 RESID 101 (F): 0.551 0.247 -1.344 -2.129 -0.391 0.023 RESID 102 (E): 3.406 0.165 ----- -1.265 0.781 0.325 RESID 103 (V): 0.256 0.064 ----- -0.947 0.499 0.390 RESID 104 (F): -3.156 0.286 -1.127 -1.297 0.625 -0.162 DATA CS_STAT_INFO N RMS: 2.700 ppm Count: 92 Average Difference: -0.215 +/- 2.706 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 108 Average Difference: -0.005 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 1.032 ppm Count: 90 Average Difference: 0.064 +/- 1.036 ppm DATA CS_STAT_INFO CA RMS: 0.977 ppm Count: 103 Average Difference: 0.012 +/- 0.982 ppm DATA CS_STAT_INFO CB RMS: 1.085 ppm Count: 96 Average Difference: -0.076 +/- 1.088 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 92 Average Difference: -0.140 +/- 0.537 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): N 116.886 116.886 122.349 -5.463 RESID 2 (A): HA 4.355 4.355 4.245 0.110 RESID 2 (A): C 177.706 177.706 175.915 1.791 RESID 2 (A): CA 52.606 52.606 51.724 0.882 RESID 2 (A): CB 19.392 19.392 20.084 -0.692 RESID 2 (A): H 7.160 7.160 7.512 -0.352 RESID 3 (M): N 119.671 119.671 119.947 -0.276 RESID 3 (M): HA 4.477 4.477 4.463 0.014 RESID 3 (M): C 176.670 176.670 176.839 -0.169 RESID 3 (M): CA 55.587 55.587 55.527 0.060 RESID 3 (M): CB 32.898 32.898 33.388 -0.490 RESID 3 (M): H 8.525 8.525 8.657 -0.132 RESID 4 (G): N 110.196 110.196 109.901 0.295 RESID 4 (G): C 173.834 173.834 174.069 -0.235 RESID 4 (G): CA 45.322 45.322 45.047 0.275 RESID 4 (G): H 8.395 8.395 8.353 0.042 RESID 5 (I): N 120.204 120.204 116.035 4.169 RESID 5 (I): HA 4.185 4.185 4.468 -0.283 RESID 5 (I): C 176.241 176.241 174.613 1.628 RESID 5 (I): CA 61.105 61.105 59.332 1.773 RESID 5 (I): CB 38.877 38.877 40.400 -1.523 RESID 5 (I): H 7.986 7.986 7.465 0.521 RESID 6 (R): N 125.289 125.289 121.016 4.273 RESID 6 (R): HA 4.371 4.371 3.910 0.461 RESID 6 (R): C 175.963 175.963 174.324 1.639 RESID 6 (R): CA 55.901 55.901 56.387 -0.486 RESID 6 (R): CB 30.913 30.913 29.222 1.691 RESID 6 (R): H 8.464 8.464 8.468 -0.004 RESID 7 (N): N 120.955 120.955 118.961 1.994 RESID 7 (N): HA 4.702 4.702 4.645 0.057 RESID 7 (N): CA 53.489 53.489 53.571 -0.082 RESID 7 (N): CB 38.921 38.921 38.911 0.010 RESID 7 (N): H 8.552 8.552 8.063 0.489 RESID 8 (S): N 116.049 116.049 120.393 -4.344 RESID 8 (S): HA 4.418 4.418 4.523 -0.105 RESID 8 (S): C 174.411 174.411 172.359 2.052 RESID 8 (S): CA 58.729 58.729 57.934 0.795 RESID 8 (S): CB 63.748 63.748 65.623 -1.875 RESID 8 (S): H 8.369 8.369 8.513 -0.144 RESID 9 (D): N 122.115 122.115 124.568 -2.453 RESID 9 (D): HA 4.631 4.631 4.906 -0.275 RESID 9 (D): C 176.309 176.309 176.195 0.114 RESID 9 (D): CA 54.633 54.633 53.791 0.842 RESID 9 (D): CB 41.099 41.099 41.878 -0.779 RESID 9 (D): H 8.336 8.336 8.590 -0.254 RESID 10 (S): N 115.473 115.473 117.031 -1.558 RESID 10 (S): HA 4.427 4.427 4.553 -0.126 RESID 10 (S): C 174.344 174.344 172.643 1.701 RESID 10 (S): CA 58.568 58.568 57.953 0.615 RESID 10 (S): CB 63.894 63.894 63.927 -0.033 RESID 10 (S): H 8.140 8.140 8.427 -0.287 RESID 11 (V): N 121.765 121.765 123.527 -1.762 RESID 11 (V): HA 4.111 4.111 4.515 -0.404 RESID 11 (V): C 175.840 175.840 174.785 1.055 RESID 11 (V): CA 62.225 62.225 61.703 0.521 RESID 11 (V): CB 32.578 32.578 33.361 -0.783 RESID 11 (V): H 8.044 8.044 8.433 -0.389 RESID 12 (K): N 126.665 126.665 127.817 -1.152 RESID 12 (K): CA 54.152 54.152 53.524 0.628 RESID 12 (K): CB 32.576 32.576 33.058 -0.482 RESID 12 (K): H 8.357 8.357 8.198 0.159 RESID 13 (P): HA 4.487 4.487 4.511 -0.024 RESID 13 (P): C 177.048 177.048 176.149 0.899 RESID 13 (P): CA 63.143 63.143 62.681 0.462 RESID 13 (P): CB 32.185 32.185 32.089 0.096 RESID 14 (T): N 114.592 114.592 113.917 0.675 RESID 14 (T): HA 4.280 4.280 4.101 0.179 RESID 14 (T): C 174.490 174.490 174.114 0.376 RESID 14 (T): CA 62.033 62.033 63.286 -1.253 RESID 14 (T): CB 69.818 69.818 68.876 0.942 RESID 14 (T): H 8.235 8.235 8.179 0.056 RESID 15 (Q): N 122.606 122.606 119.976 2.630 RESID 15 (Q): HA 4.370 4.370 4.474 -0.104 RESID 15 (Q): C 175.455 175.455 175.380 0.075 RESID 15 (Q): CA 55.624 55.624 54.650 0.974 RESID 15 (Q): CB 29.713 29.713 30.070 -0.357 RESID 15 (Q): H 8.382 8.382 8.379 0.003 RESID 16 (Q): N 122.140 122.140 117.970 4.170 RESID 16 (Q): HA 4.287 4.287 4.281 0.006 RESID 16 (Q): C 175.106 175.106 176.493 -1.387 RESID 16 (Q): CA 55.628 55.628 56.035 -0.407 RESID 16 (Q): CB 29.783 29.783 29.058 0.725 RESID 16 (Q): H 8.454 8.454 8.492 -0.038 RESID 17 (A): N 125.456 125.456 124.669 0.787 RESID 17 (A): HA 4.323 4.323 4.133 0.190 RESID 17 (A): C 176.727 176.727 177.396 -0.669 RESID 17 (A): CA 51.835 51.835 52.071 -0.235 RESID 17 (A): CB 19.883 19.883 19.006 0.877 RESID 17 (A): H 8.330 8.330 7.780 0.549 RESID 18 (R): N 122.051 122.051 125.031 -2.980 RESID 18 (R): HA 4.648 4.648 4.238 0.410 RESID 18 (R): C 174.137 174.137 174.754 -0.617 RESID 18 (R): CA 53.331 53.331 54.390 -1.059 RESID 18 (R): CB 30.829 30.829 29.713 1.116 RESID 18 (R): H 8.547 8.547 8.337 0.210 RESID 19 (P): HA 4.612 4.612 4.631 -0.019 RESID 19 (P): C 176.168 176.168 176.379 -0.211 RESID 19 (P): CA 63.182 63.182 62.666 0.516 RESID 19 (P): CB 32.172 32.172 32.408 -0.236 RESID 20 (T): N 121.618 121.618 119.955 1.663 RESID 20 (T): HA 4.236 4.236 4.414 -0.178 RESID 20 (T): C 172.353 172.353 173.042 -0.689 RESID 20 (T): CA 63.190 63.190 61.645 1.545 RESID 20 (T): CB 71.081 71.081 70.225 0.855 RESID 20 (T): H 9.060 9.060 8.094 0.966 RESID 21 (V): N 127.181 127.181 128.000 -0.819 RESID 21 (V): HA 4.594 4.594 4.660 -0.066 RESID 21 (V): C 175.430 175.430 174.809 0.621 RESID 21 (V): CA 61.641 61.641 59.977 1.665 RESID 21 (V): CB 32.330 32.330 32.946 -0.616 RESID 21 (V): H 8.549 8.549 8.562 -0.013 RESID 22 (I): N 130.361 130.361 129.478 0.883 RESID 22 (I): HA 4.301 4.301 4.481 -0.180 RESID 22 (I): C 173.845 173.845 174.305 -0.460 RESID 22 (I): CA 59.654 59.654 60.239 -0.585 RESID 22 (I): CB 39.797 39.797 40.542 -0.745 RESID 22 (I): H 8.901 8.901 9.133 -0.232 RESID 23 (R): N 125.867 125.867 128.085 -2.218 RESID 23 (R): HA 5.490 5.490 5.009 0.481 RESID 23 (R): C 174.214 174.214 174.984 -0.770 RESID 23 (R): CA 54.176 54.176 55.150 -0.974 RESID 23 (R): CB 34.569 34.569 33.409 1.160 RESID 23 (R): H 8.679 8.679 8.703 -0.024 RESID 24 (W): N 123.202 123.202 126.658 -3.456 RESID 24 (W): HA 4.817 4.817 4.727 0.090 RESID 24 (W): C 177.268 177.268 173.274 3.994 RESID 24 (W): CA 55.975 55.975 56.359 -0.384 RESID 24 (W): CB 32.275 32.275 32.729 -0.454 RESID 24 (W): H 9.130 9.130 9.226 -0.096 RESID 25 (S): N 123.632 123.632 120.391 3.241 RESID 25 (S): HA 4.844 4.844 4.401 0.443 RESID 25 (S): CA 58.551 58.551 57.534 1.017 RESID 25 (S): CB 64.237 64.237 63.780 0.457 RESID 25 (S): H 8.828 8.828 8.058 0.770 RESID 26 (E): HA 4.157 4.157 4.205 -0.048 RESID 26 (E): C 175.937 175.937 175.782 0.155 RESID 26 (E): CA 55.392 55.392 56.814 -1.422 RESID 26 (E): CB 29.303 29.303 31.115 -1.812 RESID 27 (G): N 109.252 109.252 107.650 1.602 RESID 27 (G): C 173.366 173.366 174.624 -1.258 RESID 27 (G): CA 44.659 44.659 45.183 -0.524 RESID 27 (G): H 8.425 8.425 8.631 -0.206 RESID 28 (G): N 106.555 106.555 107.614 -1.059 RESID 28 (G): C 172.508 172.508 174.160 -1.652 RESID 28 (G): CA 43.733 43.733 44.113 -0.380 RESID 28 (G): H 7.939 7.939 8.027 -0.088 RESID 29 (K): N 120.690 120.690 119.670 1.020 RESID 29 (K): HA 4.640 4.640 4.567 0.073 RESID 29 (K): C 177.163 177.163 176.313 0.850 RESID 29 (K): CA 58.066 58.066 57.983 0.083 RESID 29 (K): CB 33.892 33.892 33.142 0.750 RESID 29 (K): H 10.041 10.041 8.461 1.580 RESID 30 (E): N 121.716 121.716 119.067 2.649 RESID 30 (E): HA 4.217 4.217 4.280 -0.063 RESID 30 (E): C 173.549 173.549 174.002 -0.453 RESID 30 (E): CA 56.010 56.010 54.865 1.145 RESID 30 (E): CB 32.345 32.345 30.409 1.936 RESID 30 (E): H 8.921 8.921 8.161 0.760 RESID 31 (V): N 124.290 124.290 122.202 2.088 RESID 31 (V): HA 4.465 4.465 4.792 -0.327 RESID 31 (V): C 173.517 173.517 174.382 -0.865 RESID 31 (V): CA 61.509 61.509 60.036 1.473 RESID 31 (V): CB 35.184 35.184 33.417 1.767 RESID 31 (V): H 7.643 7.643 8.015 -0.372 RESID 32 (F): N 124.288 124.288 124.230 0.058 RESID 32 (F): HA 5.579 5.579 5.584 -0.005 RESID 32 (F): C 174.810 174.810 174.443 0.367 RESID 32 (F): CA 55.239 55.239 55.941 -0.702 RESID 32 (F): CB 44.416 44.416 43.685 0.731 RESID 32 (F): H 8.907 8.907 8.821 0.086 RESID 33 (I): N 116.983 116.983 119.285 -2.302 RESID 33 (I): HA 5.442 5.442 5.066 0.376 RESID 33 (I): C 173.651 173.651 173.643 0.008 RESID 33 (I): CA 59.494 59.494 59.734 -0.240 RESID 33 (I): CB 43.358 43.358 41.971 1.387 RESID 33 (I): H 9.335 9.335 8.834 0.501 RESID 34 (S): N 117.312 117.312 121.232 -3.920 RESID 34 (S): HA 4.461 4.461 4.604 -0.143 RESID 34 (S): C 170.874 170.874 172.106 -1.232 RESID 34 (S): CA 57.403 57.403 56.816 0.587 RESID 34 (S): CB 66.630 66.630 65.034 1.596 RESID 34 (S): H 8.524 8.524 8.078 0.446 RESID 35 (G): N 107.585 107.585 108.252 -0.667 RESID 35 (G): C 171.975 171.975 172.549 -0.574 RESID 35 (G): CA 45.359 45.359 43.315 2.044 RESID 35 (G): H 7.079 7.079 6.932 0.147 RESID 36 (S): N 114.672 114.672 117.425 -2.753 RESID 36 (S): HA 3.499 3.499 4.216 -0.717 RESID 36 (S): C 177.350 177.350 176.801 0.549 RESID 36 (S): CA 60.910 60.910 60.897 0.013 RESID 36 (S): CB 62.439 62.439 63.562 -1.123 RESID 36 (S): H 8.875 8.875 7.991 0.884 RESID 37 (F): N 118.700 118.700 117.755 0.945 RESID 37 (F): HA 4.476 4.476 4.429 0.047 RESID 37 (F): C 175.122 175.122 175.804 -0.682 RESID 37 (F): CA 56.991 56.991 58.338 -1.347 RESID 37 (F): CB 38.121 38.121 38.190 -0.069 RESID 37 (F): H 6.555 6.555 7.282 -0.727 RESID 38 (N): N 120.200 120.200 117.469 2.731 RESID 38 (N): HA 4.989 4.989 4.839 0.150 RESID 38 (N): C 176.279 176.279 174.325 1.954 RESID 38 (N): CA 51.275 51.275 51.808 -0.533 RESID 38 (N): CB 37.258 37.258 39.619 -2.361 RESID 38 (N): H 6.515 6.515 7.070 -0.555 RESID 39 (N): N 117.638 117.638 117.686 -0.048 RESID 39 (N): HA 4.354 4.354 4.425 -0.071 RESID 39 (N): C 173.003 173.003 174.959 -1.956 RESID 39 (N): CA 54.843 54.843 54.837 0.006 RESID 39 (N): CB 37.196 37.196 37.545 -0.349 RESID 39 (N): H 7.890 7.890 7.473 0.417 RESID 40 (W): N 114.019 114.019 113.826 0.193 RESID 40 (W): HA 4.188 4.188 4.042 0.146 RESID 40 (W): C 177.846 177.846 176.333 1.513 RESID 40 (W): CA 57.367 57.367 57.931 -0.564 RESID 40 (W): CB 24.803 24.803 25.799 -0.996 RESID 40 (W): H 8.359 8.359 7.612 0.747 RESID 41 (S): N 114.771 114.771 114.365 0.406 RESID 41 (S): HA 4.101 4.101 4.403 -0.302 RESID 41 (S): C 174.912 174.912 174.910 0.002 RESID 41 (S): CA 61.121 61.121 60.035 1.086 RESID 41 (S): CB 64.278 64.278 63.977 0.301 RESID 41 (S): H 7.723 7.723 7.724 -0.001 RESID 42 (T): N 110.598 110.598 113.025 -2.427 RESID 42 (T): HA 4.619 4.619 4.425 0.194 RESID 42 (T): C 173.710 173.710 173.307 0.403 RESID 42 (T): CA 59.875 59.875 60.087 -0.213 RESID 42 (T): CB 71.080 71.080 71.114 -0.034 RESID 42 (T): H 7.033 7.033 7.860 -0.827 RESID 43 (K): HA 4.798 4.798 4.298 0.499 RESID 43 (K): CA 55.182 55.182 56.133 -0.951 RESID 43 (K): CB 33.180 33.180 32.293 0.887 RESID 44 (I): N 128.159 128.159 126.467 1.692 RESID 44 (I): HA 4.665 4.665 4.402 0.263 RESID 44 (I): CA 58.649 58.649 59.260 -0.611 RESID 44 (I): CB 40.546 40.546 38.599 1.947 RESID 44 (I): H 9.723 9.723 8.667 1.056 RESID 45 (P): HA 4.326 4.326 4.707 -0.381 RESID 45 (P): C 176.008 176.008 176.195 -0.187 RESID 45 (P): CA 63.150 63.150 62.426 0.724 RESID 45 (P): CB 32.071 32.071 32.258 -0.188 RESID 46 (L): N 122.618 122.618 125.678 -3.060 RESID 46 (L): HA 4.524 4.524 4.323 0.201 RESID 46 (L): CA 55.779 55.779 54.411 1.368 RESID 46 (L): CB 42.887 42.887 42.687 0.201 RESID 46 (L): H 8.210 8.210 8.419 -0.209 RESID 47 (I): N 119.997 119.997 125.862 -5.865 RESID 47 (I): HA 4.386 4.386 4.035 0.351 RESID 47 (I): C 175.817 175.817 176.098 -0.281 RESID 47 (I): CA 59.462 59.462 60.775 -1.313 RESID 47 (I): CB 39.566 39.566 37.496 2.070 RESID 47 (I): H 8.719 8.719 8.158 0.561 RESID 48 (K): N 127.735 127.735 129.340 -1.605 RESID 48 (K): HA 3.938 3.938 3.959 -0.021 RESID 48 (K): C 176.291 176.291 175.830 0.461 RESID 48 (K): CA 56.688 56.688 56.534 0.154 RESID 48 (K): CB 32.749 32.749 32.379 0.370 RESID 48 (K): H 8.656 8.656 8.600 0.056 RESID 49 (S): N 122.161 122.161 119.911 2.250 RESID 49 (S): HA 4.395 4.395 4.396 -0.001 RESID 49 (S): C 173.923 173.923 174.962 -1.039 RESID 49 (S): CA 56.646 56.646 56.708 -0.062 RESID 49 (S): CB 63.123 63.123 64.116 -0.993 RESID 49 (S): H 8.629 8.629 8.419 0.210 RESID 50 (H): HA 4.065 4.065 4.425 -0.360 RESID 50 (H): CA 58.070 58.070 58.286 -0.216 RESID 50 (H): CB 27.571 27.571 29.948 -2.377 RESID 51 (N): HA 4.731 4.731 4.749 -0.018 RESID 51 (N): CA 53.837 53.837 53.780 0.057 RESID 51 (N): CB 39.159 39.159 40.210 -1.051 RESID 52 (D): N 119.232 119.232 117.476 1.756 RESID 52 (D): HA 4.982 4.982 4.599 0.383 RESID 52 (D): C 174.161 174.161 174.509 -0.348 RESID 52 (D): CA 53.613 53.613 53.419 0.194 RESID 52 (D): CB 43.595 43.595 43.503 0.092 RESID 52 (D): H 8.011 8.011 7.675 0.336 RESID 53 (F): N 118.122 118.122 118.821 -0.699 RESID 53 (F): HA 5.186 5.186 4.816 0.370 RESID 53 (F): C 175.296 175.296 175.604 -0.308 RESID 53 (F): CA 57.446 57.446 58.907 -1.461 RESID 53 (F): CB 41.963 41.963 40.140 1.823 RESID 53 (F): H 8.516 8.516 8.209 0.307 RESID 54 (V): N 118.602 118.602 120.260 -1.658 RESID 54 (V): HA 5.337 5.337 5.189 0.148 RESID 54 (V): CA 60.386 60.386 61.216 -0.830 RESID 54 (V): CB 36.684 36.684 36.797 -0.113 RESID 54 (V): H 9.350 9.350 8.982 0.368 RESID 55 (A): HA 4.728 4.728 4.920 -0.192 RESID 55 (A): C 174.798 174.798 175.311 -0.513 RESID 55 (A): CA 50.792 50.792 50.732 0.060 RESID 55 (A): CB 21.382 21.382 22.540 -1.158 RESID 56 (I): N 121.147 121.147 124.741 -3.594 RESID 56 (I): HA 4.543 4.543 4.629 -0.086 RESID 56 (I): C 175.528 175.528 175.833 -0.305 RESID 56 (I): CA 60.901 60.901 60.168 0.733 RESID 56 (I): CB 38.343 38.343 37.698 0.645 RESID 56 (I): H 8.218 8.218 8.568 -0.350 RESID 57 (L): N 127.262 127.262 127.935 -0.673 RESID 57 (L): HA 4.529 4.529 4.451 0.078 RESID 57 (L): C 175.136 175.136 176.253 -1.117 RESID 57 (L): CA 52.714 52.714 53.796 -1.082 RESID 57 (L): CB 45.291 45.291 43.101 2.190 RESID 57 (L): H 8.808 8.808 8.796 0.012 RESID 58 (D): N 124.321 124.321 119.289 5.032 RESID 58 (D): HA 4.650 4.650 4.709 -0.059 RESID 58 (D): C 174.919 174.919 174.480 0.439 RESID 58 (D): CA 52.987 52.987 53.035 -0.048 RESID 58 (D): CB 39.673 39.673 40.435 -0.762 RESID 58 (D): H 8.593 8.593 8.229 0.364 RESID 59 (L): N 123.969 123.969 123.819 0.150 RESID 59 (L): HA 4.572 4.572 4.689 -0.117 RESID 59 (L): C 175.046 175.046 175.105 -0.059 RESID 59 (L): CA 50.964 50.964 50.753 0.211 RESID 59 (L): CB 42.953 42.953 42.371 0.582 RESID 59 (L): H 7.685 7.685 7.322 0.363 RESID 60 (P): HA 4.628 4.628 4.332 0.296 RESID 60 (P): C 175.565 175.565 176.306 -0.741 RESID 60 (P): CA 61.577 61.577 64.254 -2.677 RESID 60 (P): CB 32.705 32.705 32.513 0.192 RESID 61 (E): N 119.228 119.228 116.854 2.374 RESID 61 (E): HA 3.887 3.887 4.409 -0.522 RESID 61 (E): C 176.144 176.144 175.319 0.825 RESID 61 (E): CA 57.488 57.488 56.431 1.057 RESID 61 (E): CB 30.276 30.276 32.174 -1.898 RESID 61 (E): H 8.507 8.507 8.168 0.339 RESID 62 (G): N 111.560 111.560 113.719 -2.159 RESID 62 (G): C 171.300 171.300 172.463 -1.163 RESID 62 (G): CA 43.532 43.532 45.309 -1.777 RESID 62 (G): H 8.831 8.831 8.295 0.536 RESID 63 (E): N 119.060 119.060 123.388 -4.328 RESID 63 (E): HA 4.857 4.857 4.807 0.050 RESID 63 (E): C 175.572 175.572 174.334 1.238 RESID 63 (E): CA 54.917 54.917 54.931 -0.014 RESID 63 (E): CB 31.372 31.372 31.628 -0.257 RESID 63 (E): H 8.015 8.015 8.116 -0.101 RESID 64 (H): N 121.537 121.537 122.817 -1.280 RESID 64 (H): HA 4.852 4.852 4.928 -0.076 RESID 64 (H): C 174.629 174.629 173.737 0.892 RESID 64 (H): CA 55.046 55.046 54.779 0.267 RESID 64 (H): CB 34.139 34.139 33.752 0.387 RESID 64 (H): H 8.832 8.832 9.601 -0.769 RESID 65 (Q): N 121.618 121.618 119.860 1.758 RESID 65 (Q): HA 5.705 5.705 5.040 0.665 RESID 65 (Q): C 176.317 176.317 175.928 0.389 RESID 65 (Q): CA 53.957 53.957 55.455 -1.498 RESID 65 (Q): CB 32.362 32.362 31.442 0.920 RESID 65 (Q): H 8.684 8.684 8.928 -0.244 RESID 66 (Y): N 116.465 116.465 116.188 0.277 RESID 66 (Y): HA 5.317 5.317 5.111 0.206 RESID 66 (Y): C 171.716 171.716 172.656 -0.940 RESID 66 (Y): CA 56.868 56.868 56.594 0.274 RESID 66 (Y): CB 41.007 41.007 41.239 -0.232 RESID 66 (Y): H 8.943 8.943 9.417 -0.474 RESID 67 (K): N 119.934 119.934 115.991 3.943 RESID 67 (K): HA 4.524 4.524 5.035 -0.511 RESID 67 (K): C 173.050 173.050 174.365 -1.315 RESID 67 (K): CA 57.695 57.695 54.509 3.186 RESID 67 (K): CB 36.637 36.637 36.455 0.182 RESID 67 (K): H 9.087 9.087 8.346 0.741 RESID 68 (F): N 120.459 120.459 117.665 2.794 RESID 68 (F): HA 5.512 5.512 5.044 0.468 RESID 68 (F): C 173.807 173.807 174.750 -0.943 RESID 68 (F): CA 57.137 57.137 56.657 0.479 RESID 68 (F): CB 40.781 40.781 42.513 -1.732 RESID 68 (F): H 7.962 7.962 8.322 -0.360 RESID 69 (F): N 125.179 125.179 123.093 2.086 RESID 69 (F): HA 4.716 4.716 4.950 -0.234 RESID 69 (F): C 174.473 174.473 173.667 0.806 RESID 69 (F): CA 56.297 56.297 56.173 0.124 RESID 69 (F): CB 40.746 40.746 41.907 -1.161 RESID 69 (F): H 8.836 8.836 8.649 0.187 RESID 70 (V): N 127.072 127.072 126.612 0.460 RESID 70 (V): HA 4.389 4.389 4.602 -0.213 RESID 70 (V): C 175.646 175.646 175.665 -0.019 RESID 70 (V): CA 60.703 60.703 60.709 -0.006 RESID 70 (V): CB 33.685 33.685 34.237 -0.552 RESID 70 (V): H 8.750 8.750 8.238 0.512 RESID 71 (D): N 129.004 129.004 129.619 -0.615 RESID 71 (D): HA 4.281 4.281 4.172 0.109 RESID 71 (D): C 176.141 176.141 176.098 0.043 RESID 71 (D): CA 55.751 55.751 55.102 0.649 RESID 71 (D): CB 39.670 39.670 40.213 -0.543 RESID 71 (D): H 8.968 8.968 8.709 0.259 RESID 72 (G): N 100.892 100.892 103.464 -2.572 RESID 72 (G): C 173.156 173.156 173.448 -0.292 RESID 72 (G): CA 45.467 45.467 45.048 0.419 RESID 72 (G): H 7.532 7.532 8.418 -0.886 RESID 73 (Q): N 117.670 117.670 117.460 0.210 RESID 73 (Q): HA 4.521 4.521 4.573 -0.052 RESID 73 (Q): C 174.015 174.015 174.511 -0.496 RESID 73 (Q): CA 53.315 53.315 53.592 -0.277 RESID 73 (Q): CB 31.897 31.897 32.238 -0.341 RESID 73 (Q): H 6.972 6.972 7.325 -0.353 RESID 74 (W): N 124.138 124.138 122.614 1.524 RESID 74 (W): HA 5.693 5.693 5.122 0.571 RESID 74 (W): C 177.147 177.147 177.323 -0.176 RESID 74 (W): CA 57.020 57.020 57.189 -0.169 RESID 74 (W): CB 30.432 30.432 29.786 0.646 RESID 74 (W): H 8.989 8.989 8.689 0.300 RESID 75 (V): N 123.056 123.056 121.592 1.464 RESID 75 (V): HA 4.940 4.940 4.782 0.158 RESID 75 (V): C 172.513 172.513 174.134 -1.621 RESID 75 (V): CA 61.024 61.024 59.918 1.106 RESID 75 (V): CB 36.364 36.364 35.753 0.611 RESID 75 (V): H 9.824 9.824 8.243 1.581 RESID 76 (H): N 120.174 120.174 119.337 0.837 RESID 76 (H): HA 5.581 5.581 5.279 0.302 RESID 76 (H): C 173.141 173.141 174.162 -1.021 RESID 76 (H): CA 54.214 54.214 53.712 0.501 RESID 76 (H): CB 32.942 32.942 32.747 0.195 RESID 76 (H): H 7.732 7.732 8.312 -0.580 RESID 77 (D): N 121.468 121.468 121.754 -0.286 RESID 77 (D): HA 5.148 5.148 4.971 0.177 RESID 77 (D): C 177.178 177.178 176.282 0.896 RESID 77 (D): CA 50.586 50.586 50.409 0.177 RESID 77 (D): CB 42.265 42.265 42.395 -0.130 RESID 77 (D): H 10.724 10.724 8.746 1.978 RESID 78 (P): HA 4.561 4.561 4.577 -0.016 RESID 78 (P): C 177.474 177.474 176.935 0.539 RESID 78 (P): CA 64.070 64.070 64.143 -0.073 RESID 78 (P): CB 32.341 32.341 32.574 -0.233 RESID 79 (S): N 116.156 116.156 112.401 3.755 RESID 79 (S): HA 4.516 4.516 4.503 0.013 RESID 79 (S): C 173.815 173.815 174.706 -0.891 RESID 79 (S): CA 59.325 59.325 59.072 0.253 RESID 79 (S): CB 63.859 63.859 63.513 0.346 RESID 79 (S): H 8.891 8.891 8.144 0.747 RESID 80 (E): N 122.460 122.460 120.846 1.614 RESID 80 (E): HA 5.007 5.007 4.770 0.237 RESID 80 (E): CA 53.408 53.408 53.619 -0.211 RESID 80 (E): CB 30.595 30.595 30.595 0.000 RESID 80 (E): H 7.367 7.367 7.651 -0.283 RESID 81 (P): HA 4.481 4.481 4.534 -0.053 RESID 81 (P): C 177.067 177.067 175.822 1.245 RESID 81 (P): CA 63.751 63.751 62.876 0.875 RESID 81 (P): CB 32.526 32.526 32.307 0.219 RESID 82 (V): N 114.124 114.124 118.549 -4.425 RESID 82 (V): HA 5.595 5.595 5.077 0.518 RESID 82 (V): C 175.730 175.730 174.942 0.788 RESID 82 (V): CA 58.539 58.539 58.491 0.048 RESID 82 (V): CB 36.666 36.666 34.369 2.297 RESID 82 (V): H 8.192 8.192 8.051 0.141 RESID 83 (V): N 117.870 117.870 120.692 -2.822 RESID 83 (V): HA 4.441 4.441 4.811 -0.370 RESID 83 (V): C 172.570 172.570 174.626 -2.056 RESID 83 (V): CA 59.813 59.813 59.706 0.107 RESID 83 (V): CB 35.576 35.576 34.933 0.643 RESID 83 (V): H 8.911 8.911 8.698 0.213 RESID 84 (T): N 120.137 120.137 116.033 4.104 RESID 84 (T): HA 4.783 4.783 4.854 -0.071 RESID 84 (T): C 175.257 175.257 174.561 0.696 RESID 84 (T): CA 61.934 61.934 61.286 0.648 RESID 84 (T): CB 68.748 68.748 69.338 -0.590 RESID 84 (T): H 8.228 8.228 8.119 0.109 RESID 85 (S): N 125.178 125.178 121.720 3.458 RESID 85 (S): HA 4.552 4.552 4.332 0.220 RESID 85 (S): C 176.875 176.875 176.040 0.835 RESID 85 (S): CA 57.286 57.286 58.877 -1.591 RESID 85 (S): CB 66.744 66.744 63.664 3.080 RESID 85 (S): H 9.641 9.641 8.780 0.861 RESID 86 (Q): N 121.080 121.080 120.521 0.559 RESID 86 (Q): HA 4.113 4.113 4.211 -0.098 RESID 86 (Q): C 176.393 176.393 175.946 0.447 RESID 86 (Q): CA 58.290 58.290 57.881 0.409 RESID 86 (Q): CB 28.443 28.443 28.027 0.416 RESID 86 (Q): H 9.379 9.379 8.812 0.567 RESID 87 (L): N 117.582 117.582 113.605 3.977 RESID 87 (L): HA 4.290 4.290 4.760 -0.470 RESID 87 (L): C 175.023 175.023 177.147 -2.124 RESID 87 (L): CA 54.320 54.320 54.327 -0.007 RESID 87 (L): CB 44.277 44.277 42.238 2.039 RESID 87 (L): H 7.352 7.352 7.613 -0.261 RESID 88 (G): N 106.852 106.852 107.029 -0.177 RESID 88 (G): C 174.437 174.437 173.545 0.892 RESID 88 (G): CA 44.892 44.892 45.073 -0.181 RESID 88 (G): H 7.942 7.942 7.670 0.272 RESID 89 (T): N 109.212 109.212 111.973 -2.761 RESID 89 (T): HA 4.520 4.520 4.449 0.071 RESID 89 (T): C 172.232 172.232 174.211 -1.979 RESID 89 (T): CA 58.639 58.639 60.010 -1.371 RESID 89 (T): CB 70.922 70.922 69.814 1.108 RESID 89 (T): H 7.086 7.086 7.458 -0.372 RESID 90 (I): N 121.192 121.192 125.112 -3.920 RESID 90 (I): HA 4.346 4.346 4.527 -0.181 RESID 90 (I): CA 60.578 60.578 60.531 0.047 RESID 90 (I): CB 38.022 38.022 37.234 0.788 RESID 90 (I): H 8.529 8.529 8.538 -0.009 RESID 91 (N): N 123.832 123.832 123.140 0.692 RESID 91 (N): HA 5.331 5.331 5.076 0.255 RESID 91 (N): C 175.606 175.606 173.432 2.174 RESID 91 (N): CA 50.679 50.679 51.879 -1.200 RESID 91 (N): CB 42.029 42.029 42.784 -0.755 RESID 91 (N): H 8.813 8.813 8.838 -0.025 RESID 92 (N): N 114.977 114.977 117.175 -2.198 RESID 92 (N): HA 5.730 5.730 5.227 0.503 RESID 92 (N): C 173.714 173.714 173.157 0.557 RESID 92 (N): CA 54.557 54.557 52.768 1.789 RESID 92 (N): CB 42.275 42.275 41.301 0.974 RESID 92 (N): H 8.693 8.693 8.554 0.139 RESID 93 (L): N 120.049 120.049 124.058 -4.009 RESID 93 (L): HA 5.339 5.339 5.096 0.243 RESID 93 (L): C 175.937 175.937 175.362 0.575 RESID 93 (L): CA 53.394 53.394 54.167 -0.773 RESID 93 (L): CB 47.237 47.237 44.977 2.260 RESID 93 (L): H 7.589 7.589 8.089 -0.500 RESID 94 (I): N 124.644 124.644 127.431 -2.787 RESID 94 (I): HA 4.893 4.893 4.621 0.272 RESID 94 (I): C 172.070 172.070 173.914 -1.844 RESID 94 (I): CA 59.250 59.250 59.653 -0.403 RESID 94 (I): CB 42.095 42.095 41.978 0.117 RESID 94 (I): H 9.266 9.266 9.378 -0.112 RESID 95 (H): N 126.857 126.857 126.201 0.656 RESID 95 (H): HA 5.137 5.137 5.174 -0.037 RESID 95 (H): C 174.569 174.569 174.492 0.077 RESID 95 (H): CA 54.357 54.357 54.276 0.081 RESID 95 (H): CB 31.183 31.183 32.757 -1.573 RESID 95 (H): H 8.704 8.704 8.508 0.196 RESID 96 (V): N 128.553 128.553 123.217 5.336 RESID 96 (V): HA 4.149 4.149 4.369 -0.220 RESID 96 (V): C 175.533 175.533 175.349 0.184 RESID 96 (V): CA 62.493 62.493 61.320 1.173 RESID 96 (V): CB 32.371 32.371 33.719 -1.348 RESID 96 (V): H 9.101 9.101 9.028 0.073 RESID 97 (K): N 128.639 128.639 126.343 2.296 RESID 97 (K): HA 4.581 4.581 4.547 0.034 RESID 97 (K): C 176.045 176.045 175.459 0.586 RESID 97 (K): CA 55.149 55.149 54.782 0.367 RESID 97 (K): CB 34.664 34.664 34.179 0.485 RESID 97 (K): H 8.715 8.715 8.554 0.161 RESID 98 (K): N 122.779 122.779 125.520 -2.741 RESID 98 (K): HA 4.150 4.150 4.487 -0.337 RESID 98 (K): C 176.953 176.953 176.789 0.164 RESID 98 (K): CA 57.297 57.297 56.654 0.643 RESID 98 (K): CB 32.857 32.857 31.735 1.122 RESID 98 (K): H 8.736 8.736 8.753 -0.017 RESID 99 (S): N 116.779 116.779 120.761 -3.982 RESID 99 (S): HA 4.378 4.378 4.870 -0.492 RESID 99 (S): C 174.365 174.365 174.427 -0.062 RESID 99 (S): CA 58.599 58.599 59.647 -1.048 RESID 99 (S): CB 63.763 63.763 63.301 0.462 RESID 99 (S): H 8.394 8.394 8.287 0.107 RESID 100 (D): N 122.456 122.456 121.813 0.643 RESID 100 (D): HA 4.542 4.542 4.551 -0.009 RESID 100 (D): C 175.829 175.829 178.661 -2.832 RESID 100 (D): CA 54.888 54.888 55.596 -0.708 RESID 100 (D): CB 40.971 40.971 41.058 -0.087 RESID 100 (D): H 8.289 8.289 8.260 0.029 RESID 101 (F): N 118.610 118.610 119.658 -1.048 RESID 101 (F): HA 4.605 4.605 4.334 0.271 RESID 101 (F): C 175.336 175.336 176.024 -0.688 RESID 101 (F): CA 57.475 57.475 60.364 -2.889 RESID 101 (F): CB 39.632 39.632 39.710 -0.078 RESID 101 (F): H 7.920 7.920 7.982 -0.062 RESID 102 (E): N 122.036 122.036 118.621 3.415 RESID 102 (E): HA 4.210 4.210 4.339 -0.129 RESID 102 (E): CA 56.356 56.356 56.112 0.244 RESID 102 (E): CB 30.629 30.629 29.814 0.815 RESID 102 (E): H 8.133 8.133 8.668 -0.535 RESID 103 (V): N 120.634 120.634 120.482 0.152 RESID 103 (V): HA 4.050 4.050 4.188 -0.138 RESID 103 (V): CA 61.837 61.837 61.677 0.160 RESID 103 (V): CB 33.191 33.191 33.800 -0.609 RESID 103 (V): H 7.929 7.929 7.282 0.647 RESID 104 (F): N 124.373 124.373 126.216 -1.843 RESID 104 (F): HA 4.727 4.727 4.221 0.506 RESID 104 (F): C 174.547 174.547 176.417 -1.870 RESID 104 (F): CA 57.194 57.194 59.657 -2.463 RESID 104 (F): CB 39.987 39.987 39.429 0.558 RESID 104 (F): H 8.343 8.343 8.501 -0.158 N HA C CA CB H RESID 3 (M): -0.276 0.014 -0.169 0.060 -0.490 -0.132 RESID 4 (G): 0.295 ----- -0.235 0.275 ----- 0.042 RESID 5 (I): 4.169 -0.283 1.628 1.773 -1.523 0.521 RESID 6 (R): 4.273 0.461 1.639 -0.486 1.691 -0.004 RESID 7 (N): 1.994 0.057 ----- -0.082 0.010 0.489 RESID 8 (S): -4.344 -0.105 2.052 0.795 -1.875 -0.144 RESID 9 (D): -2.453 -0.275 0.114 0.842 -0.779 -0.254 RESID 10 (S): -1.558 -0.126 1.701 0.615 -0.033 -0.287 RESID 11 (V): -1.762 -0.404 1.055 0.521 -0.783 -0.389 RESID 12 (K): -1.152 ----- ----- 0.628 -0.482 0.159 RESID 13 (P): ----- -0.024 0.899 0.462 0.096 ----- RESID 14 (T): 0.675 0.179 0.376 -1.253 0.942 0.056 RESID 15 (Q): 2.630 -0.104 0.075 0.974 -0.357 0.003 RESID 16 (Q): 4.170 0.006 -1.387 -0.407 0.725 -0.038 RESID 17 (A): 0.787 0.190 -0.669 -0.235 0.877 0.549 RESID 18 (R): -2.980 0.410 -0.617 -1.059 1.116 0.210 RESID 19 (P): ----- -0.019 -0.211 0.516 -0.236 ----- RESID 20 (T): 1.663 -0.178 -0.689 1.545 0.855 0.966 RESID 21 (V): -0.819 -0.066 0.621 1.665 -0.616 -0.013 RESID 22 (I): 0.883 -0.180 -0.460 -0.585 -0.745 -0.232 RESID 23 (R): -2.218 0.481 -0.770 -0.974 1.160 -0.024 RESID 24 (W): -3.456 0.090 3.994 -0.384 -0.454 -0.096 RESID 25 (S): 3.241 0.443 ----- 1.017 0.457 0.770 RESID 26 (E): ----- -0.048 0.155 -1.422 -1.812 ----- RESID 27 (G): 1.602 ----- -1.258 -0.524 ----- -0.206 RESID 28 (G): -1.059 ----- -1.652 -0.380 ----- -0.088 RESID 29 (K): 1.020 0.073 0.850 0.083 0.750 1.580 RESID 30 (E): 2.649 -0.063 -0.453 1.145 1.936 0.760 RESID 31 (V): 2.088 -0.327 -0.865 1.473 1.767 -0.372 RESID 32 (F): 0.058 -0.005 0.367 -0.702 0.731 0.086 RESID 33 (I): -2.302 0.376 0.008 -0.240 1.387 0.501 RESID 34 (S): -3.920 -0.143 -1.232 0.587 1.596 0.446 RESID 35 (G): -0.667 ----- -0.574 2.044 ----- 0.147 RESID 36 (S): -2.753 -0.717 0.549 0.013 -1.123 0.884 RESID 37 (F): 0.945 0.047 -0.682 -1.347 -0.069 -0.727 RESID 38 (N): 2.731 0.150 1.954 -0.533 -2.361 -0.555 RESID 39 (N): -0.048 -0.071 -1.956 0.006 -0.349 0.417 RESID 40 (W): 0.193 0.146 1.513 -0.564 -0.996 0.747 RESID 41 (S): 0.406 -0.302 0.002 1.086 0.301 -0.001 RESID 42 (T): -2.427 0.194 0.403 -0.213 -0.034 -0.827 RESID 43 (K): ----- 0.499 ----- -0.951 0.887 ----- RESID 44 (I): 1.692 0.263 ----- -0.611 1.947 1.056 RESID 45 (P): ----- -0.381 -0.187 0.724 -0.188 ----- RESID 46 (L): -3.060 0.201 ----- 1.368 0.201 -0.209 RESID 47 (I): -5.865 0.351 -0.281 -1.313 2.070 0.561 RESID 48 (K): -1.605 -0.021 0.461 0.154 0.370 0.056 RESID 49 (S): 2.250 -0.001 -1.039 -0.062 -0.993 0.210 RESID 50 (H): ----- -0.360 ----- -0.216 -2.377 ----- RESID 51 (N): ----- -0.018 ----- 0.057 -1.051 ----- RESID 52 (D): 1.756 0.383 -0.348 0.194 0.092 0.336 RESID 53 (F): -0.699 0.370 -0.308 -1.461 1.823 0.307 RESID 54 (V): -1.658 0.148 ----- -0.830 -0.113 0.368 RESID 55 (A): ----- -0.192 -0.513 0.060 -1.158 ----- RESID 56 (I): -3.594 -0.086 -0.305 0.733 0.645 -0.350 RESID 57 (L): -0.673 0.078 -1.117 -1.082 2.190 0.012 RESID 58 (D): 5.032 -0.059 0.439 -0.048 -0.762 0.364 RESID 59 (L): 0.150 -0.117 -0.059 0.211 0.582 0.363 RESID 60 (P): ----- 0.296 -0.741 -2.677 0.192 ----- RESID 61 (E): 2.374 -0.522 0.825 1.057 -1.898 0.339 RESID 62 (G): -2.159 ----- -1.163 -1.777 ----- 0.536 RESID 63 (E): -4.328 0.050 1.238 -0.014 -0.257 -0.101 RESID 64 (H): -1.280 -0.076 0.892 0.267 0.387 -0.769 RESID 65 (Q): 1.758 0.665 0.389 -1.498 0.920 -0.244 RESID 66 (Y): 0.277 0.206 -0.940 0.274 -0.232 -0.474 RESID 67 (K): 3.943 -0.511 -1.315 3.186 0.182 0.741 RESID 68 (F): 2.794 0.468 -0.943 0.479 -1.732 -0.360 RESID 69 (F): 2.086 -0.234 0.806 0.124 -1.161 0.187 RESID 70 (V): 0.460 -0.213 -0.019 -0.006 -0.552 0.512 RESID 71 (D): -0.615 0.109 0.043 0.649 -0.543 0.259 RESID 72 (G): -2.572 ----- -0.292 0.419 ----- -0.886 RESID 73 (Q): 0.210 -0.052 -0.496 -0.277 -0.341 -0.353 RESID 74 (W): 1.524 0.571 -0.176 -0.169 0.646 0.300 RESID 75 (V): 1.464 0.158 -1.621 1.106 0.611 1.581 RESID 76 (H): 0.837 0.302 -1.021 0.501 0.195 -0.580 RESID 77 (D): -0.286 0.177 0.896 0.177 -0.130 1.978 RESID 78 (P): ----- -0.016 0.539 -0.073 -0.233 ----- RESID 79 (S): 3.755 0.013 -0.891 0.253 0.346 0.747 RESID 80 (E): 1.614 0.237 ----- -0.211 0.000 -0.283 RESID 81 (P): ----- -0.053 1.245 0.875 0.219 ----- RESID 82 (V): -4.425 0.518 0.788 0.048 2.297 0.141 RESID 83 (V): -2.822 -0.370 -2.056 0.107 0.643 0.213 RESID 84 (T): 4.104 -0.071 0.696 0.648 -0.590 0.109 RESID 85 (S): 3.458 0.220 0.835 -1.591 3.080 0.861 RESID 86 (Q): 0.559 -0.098 0.447 0.409 0.416 0.567 RESID 87 (L): 3.977 -0.470 -2.124 -0.007 2.039 -0.261 RESID 88 (G): -0.177 ----- 0.892 -0.181 ----- 0.272 RESID 89 (T): -2.761 0.071 -1.979 -1.371 1.108 -0.372 RESID 90 (I): -3.920 -0.181 ----- 0.047 0.788 -0.009 RESID 91 (N): 0.692 0.255 2.174 -1.200 -0.755 -0.025 RESID 92 (N): -2.198 0.503 0.557 1.789 0.974 0.139 RESID 93 (L): -4.009 0.243 0.575 -0.773 2.260 -0.500 RESID 94 (I): -2.787 0.272 -1.844 -0.403 0.117 -0.112 RESID 95 (H): 0.656 -0.037 0.077 0.081 -1.573 0.196 RESID 96 (V): 5.336 -0.220 0.184 1.173 -1.348 0.073 RESID 97 (K): 2.296 0.034 0.586 0.367 0.485 0.161 RESID 98 (K): -2.741 -0.337 0.164 0.643 1.122 -0.017 RESID 99 (S): -3.982 -0.492 -0.062 -1.048 0.462 0.107 RESID 100 (D): 0.643 -0.009 -2.832 -0.708 -0.087 0.029 RESID 101 (F): -1.048 0.271 -0.688 -2.889 -0.078 -0.062 RESID 102 (E): 3.415 -0.129 ----- 0.244 0.815 -0.535 RESID 103 (V): 0.152 -0.138 ----- 0.160 -0.609 0.647 RESID 104 (F): -1.843 0.506 -1.870 -2.463 0.558 -0.158 DATA CS_STAT_INFO N RMS: 2.586 ppm Count: 92 Average Difference: 0.055 +/- 2.600 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 108 Average Difference: -0.017 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 1.125 ppm Count: 90 Average Difference: 0.040 +/- 1.130 ppm DATA CS_STAT_INFO CA RMS: 0.981 ppm Count: 103 Average Difference: -0.003 +/- 0.986 ppm DATA CS_STAT_INFO CB RMS: 1.099 ppm Count: 96 Average Difference: -0.141 +/- 1.096 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 92 Average Difference: -0.133 +/- 0.509 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): N 116.886 116.886 125.578 -8.692 RESID 2 (A): HA 4.355 4.355 4.836 -0.481 RESID 2 (A): C 177.706 177.706 177.058 0.648 RESID 2 (A): CA 52.606 52.606 52.044 0.562 RESID 2 (A): CB 19.392 19.392 20.005 -0.613 RESID 2 (A): H 7.160 7.160 8.255 -1.095 RESID 3 (M): N 119.671 119.671 119.489 0.182 RESID 3 (M): HA 4.477 4.477 4.460 0.018 RESID 3 (M): C 176.670 176.670 176.508 0.162 RESID 3 (M): CA 55.587 55.587 55.638 -0.051 RESID 3 (M): CB 32.898 32.898 32.867 0.031 RESID 3 (M): H 8.525 8.525 8.326 0.199 RESID 4 (G): N 110.196 110.196 109.291 0.905 RESID 4 (G): C 173.834 173.834 173.811 0.023 RESID 4 (G): CA 45.322 45.322 44.428 0.893 RESID 4 (G): H 8.395 8.395 8.530 -0.135 RESID 5 (I): N 120.204 120.204 116.938 3.266 RESID 5 (I): HA 4.185 4.185 4.733 -0.548 RESID 5 (I): C 176.241 176.241 175.935 0.306 RESID 5 (I): CA 61.105 61.105 59.763 1.342 RESID 5 (I): CB 38.877 38.877 39.278 -0.401 RESID 5 (I): H 7.986 7.986 7.720 0.266 RESID 6 (R): N 125.289 125.289 120.877 4.412 RESID 6 (R): HA 4.371 4.371 4.253 0.118 RESID 6 (R): C 175.963 175.963 175.313 0.650 RESID 6 (R): CA 55.901 55.901 55.835 0.066 RESID 6 (R): CB 30.913 30.913 30.730 0.183 RESID 6 (R): H 8.464 8.464 8.327 0.137 RESID 7 (N): N 120.955 120.955 118.354 2.601 RESID 7 (N): HA 4.702 4.702 4.799 -0.097 RESID 7 (N): CA 53.489 53.489 52.903 0.586 RESID 7 (N): CB 38.921 38.921 39.335 -0.414 RESID 7 (N): H 8.552 8.552 8.532 0.020 RESID 8 (S): N 116.049 116.049 117.096 -1.047 RESID 8 (S): HA 4.418 4.418 4.620 -0.202 RESID 8 (S): C 174.411 174.411 173.082 1.329 RESID 8 (S): CA 58.729 58.729 57.808 0.921 RESID 8 (S): CB 63.748 63.748 64.636 -0.888 RESID 8 (S): H 8.369 8.369 8.447 -0.078 RESID 9 (D): N 122.115 122.115 122.497 -0.382 RESID 9 (D): HA 4.631 4.631 4.956 -0.325 RESID 9 (D): C 176.309 176.309 174.792 1.517 RESID 9 (D): CA 54.633 54.633 54.092 0.541 RESID 9 (D): CB 41.099 41.099 41.243 -0.144 RESID 9 (D): H 8.336 8.336 8.579 -0.243 RESID 10 (S): N 115.473 115.473 116.945 -1.472 RESID 10 (S): HA 4.427 4.427 4.575 -0.148 RESID 10 (S): C 174.344 174.344 173.117 1.227 RESID 10 (S): CA 58.568 58.568 57.575 0.993 RESID 10 (S): CB 63.894 63.894 65.302 -1.408 RESID 10 (S): H 8.140 8.140 8.409 -0.269 RESID 11 (V): N 121.765 121.765 123.119 -1.354 RESID 11 (V): HA 4.111 4.111 4.014 0.097 RESID 11 (V): C 175.840 175.840 175.458 0.382 RESID 11 (V): CA 62.225 62.225 63.268 -1.043 RESID 11 (V): CB 32.578 32.578 31.901 0.677 RESID 11 (V): H 8.044 8.044 8.450 -0.406 RESID 12 (K): N 126.665 126.665 129.244 -2.579 RESID 12 (K): CA 54.152 54.152 53.986 0.166 RESID 12 (K): CB 32.576 32.576 33.296 -0.720 RESID 12 (K): H 8.357 8.357 8.349 0.008 RESID 13 (P): HA 4.487 4.487 4.533 -0.046 RESID 13 (P): C 177.048 177.048 176.101 0.947 RESID 13 (P): CA 63.143 63.143 62.715 0.429 RESID 13 (P): CB 32.185 32.185 32.033 0.152 RESID 14 (T): N 114.592 114.592 114.236 0.356 RESID 14 (T): HA 4.280 4.280 4.162 0.118 RESID 14 (T): C 174.490 174.490 174.250 0.240 RESID 14 (T): CA 62.033 62.033 63.567 -1.534 RESID 14 (T): CB 69.818 69.818 68.789 1.029 RESID 14 (T): H 8.235 8.235 8.196 0.039 RESID 15 (Q): N 122.606 122.606 121.774 0.832 RESID 15 (Q): HA 4.370 4.370 4.533 -0.163 RESID 15 (Q): C 175.455 175.455 175.714 -0.259 RESID 15 (Q): CA 55.624 55.624 54.647 0.977 RESID 15 (Q): CB 29.713 29.713 30.172 -0.459 RESID 15 (Q): H 8.382 8.382 8.371 0.011 RESID 16 (Q): N 122.140 122.140 118.615 3.525 RESID 16 (Q): HA 4.287 4.287 4.214 0.073 RESID 16 (Q): C 175.106 175.106 175.996 -0.890 RESID 16 (Q): CA 55.628 55.628 56.290 -0.662 RESID 16 (Q): CB 29.783 29.783 29.090 0.693 RESID 16 (Q): H 8.454 8.454 8.522 -0.068 RESID 17 (A): N 125.456 125.456 122.114 3.342 RESID 17 (A): HA 4.323 4.323 4.108 0.215 RESID 17 (A): C 176.727 176.727 177.538 -0.811 RESID 17 (A): CA 51.835 51.835 52.273 -0.438 RESID 17 (A): CB 19.883 19.883 18.647 1.236 RESID 17 (A): H 8.330 8.330 7.841 0.489 RESID 18 (R): N 122.051 122.051 126.383 -4.332 RESID 18 (R): HA 4.648 4.648 4.293 0.355 RESID 18 (R): C 174.137 174.137 174.972 -0.835 RESID 18 (R): CA 53.331 53.331 54.471 -1.140 RESID 18 (R): CB 30.829 30.829 29.685 1.144 RESID 18 (R): H 8.547 8.547 8.517 0.030 RESID 19 (P): HA 4.612 4.612 4.340 0.272 RESID 19 (P): C 176.168 176.168 176.206 -0.038 RESID 19 (P): CA 63.182 63.182 62.531 0.651 RESID 19 (P): CB 32.172 32.172 32.437 -0.265 RESID 20 (T): N 121.618 121.618 115.458 6.160 RESID 20 (T): HA 4.236 4.236 4.563 -0.327 RESID 20 (T): C 172.353 172.353 172.686 -0.333 RESID 20 (T): CA 63.190 63.190 61.315 1.875 RESID 20 (T): CB 71.081 71.081 71.952 -0.871 RESID 20 (T): H 9.060 9.060 8.245 0.815 RESID 21 (V): N 127.181 127.181 126.732 0.449 RESID 21 (V): HA 4.594 4.594 4.999 -0.405 RESID 21 (V): C 175.430 175.430 174.659 0.771 RESID 21 (V): CA 61.641 61.641 59.987 1.654 RESID 21 (V): CB 32.330 32.330 33.361 -1.031 RESID 21 (V): H 8.549 8.549 8.438 0.111 RESID 22 (I): N 130.361 130.361 128.276 2.085 RESID 22 (I): HA 4.301 4.301 4.521 -0.220 RESID 22 (I): C 173.845 173.845 174.346 -0.501 RESID 22 (I): CA 59.654 59.654 60.211 -0.557 RESID 22 (I): CB 39.797 39.797 40.918 -1.121 RESID 22 (I): H 8.901 8.901 9.050 -0.149 RESID 23 (R): N 125.867 125.867 126.952 -1.085 RESID 23 (R): HA 5.490 5.490 4.985 0.505 RESID 23 (R): C 174.214 174.214 174.930 -0.716 RESID 23 (R): CA 54.176 54.176 55.166 -0.990 RESID 23 (R): CB 34.569 34.569 33.396 1.173 RESID 23 (R): H 8.679 8.679 8.643 0.036 RESID 24 (W): N 123.202 123.202 126.173 -2.971 RESID 24 (W): HA 4.817 4.817 4.633 0.184 RESID 24 (W): C 177.268 177.268 173.789 3.479 RESID 24 (W): CA 55.975 55.975 55.981 -0.006 RESID 24 (W): CB 32.275 32.275 32.478 -0.203 RESID 24 (W): H 9.130 9.130 9.055 0.075 RESID 25 (S): N 123.632 123.632 120.373 3.259 RESID 25 (S): HA 4.844 4.844 4.269 0.575 RESID 25 (S): CA 58.551 58.551 56.689 1.862 RESID 25 (S): CB 64.237 64.237 63.735 0.502 RESID 25 (S): H 8.828 8.828 7.432 1.396 RESID 26 (E): HA 4.157 4.157 4.136 0.021 RESID 26 (E): C 175.937 175.937 175.437 0.500 RESID 26 (E): CA 55.392 55.392 57.012 -1.620 RESID 26 (E): CB 29.303 29.303 31.241 -1.938 RESID 27 (G): N 109.252 109.252 110.120 -0.868 RESID 27 (G): C 173.366 173.366 173.707 -0.341 RESID 27 (G): CA 44.659 44.659 45.111 -0.452 RESID 27 (G): H 8.425 8.425 8.309 0.116 RESID 28 (G): N 106.555 106.555 107.281 -0.726 RESID 28 (G): C 172.508 172.508 174.418 -1.910 RESID 28 (G): CA 43.733 43.733 44.044 -0.311 RESID 28 (G): H 7.939 7.939 7.924 0.015 RESID 29 (K): N 120.690 120.690 117.846 2.844 RESID 29 (K): HA 4.640 4.640 4.456 0.184 RESID 29 (K): C 177.163 177.163 177.404 -0.241 RESID 29 (K): CA 58.066 58.066 57.582 0.484 RESID 29 (K): CB 33.892 33.892 33.214 0.678 RESID 29 (K): H 10.041 10.041 8.388 1.653 RESID 30 (E): N 121.716 121.716 121.013 0.703 RESID 30 (E): HA 4.217 4.217 4.427 -0.210 RESID 30 (E): C 173.549 173.549 173.807 -0.258 RESID 30 (E): CA 56.010 56.010 55.397 0.613 RESID 30 (E): CB 32.345 32.345 31.962 0.383 RESID 30 (E): H 8.921 8.921 7.895 1.026 RESID 31 (V): N 124.290 124.290 122.113 2.177 RESID 31 (V): HA 4.465 4.465 4.799 -0.334 RESID 31 (V): C 173.517 173.517 174.305 -0.788 RESID 31 (V): CA 61.509 61.509 60.208 1.301 RESID 31 (V): CB 35.184 35.184 33.647 1.537 RESID 31 (V): H 7.643 7.643 8.035 -0.392 RESID 32 (F): N 124.288 124.288 124.039 0.249 RESID 32 (F): HA 5.579 5.579 5.394 0.185 RESID 32 (F): C 174.810 174.810 174.384 0.426 RESID 32 (F): CA 55.239 55.239 56.197 -0.958 RESID 32 (F): CB 44.416 44.416 43.859 0.557 RESID 32 (F): H 8.907 8.907 8.792 0.115 RESID 33 (I): N 116.983 116.983 120.151 -3.168 RESID 33 (I): HA 5.442 5.442 5.268 0.174 RESID 33 (I): C 173.651 173.651 173.710 -0.059 RESID 33 (I): CA 59.494 59.494 59.545 -0.051 RESID 33 (I): CB 43.358 43.358 41.849 1.509 RESID 33 (I): H 9.335 9.335 8.685 0.650 RESID 34 (S): N 117.312 117.312 122.307 -4.995 RESID 34 (S): HA 4.461 4.461 5.032 -0.571 RESID 34 (S): C 170.874 170.874 172.869 -1.995 RESID 34 (S): CA 57.403 57.403 57.005 0.398 RESID 34 (S): CB 66.630 66.630 66.432 0.198 RESID 34 (S): H 8.524 8.524 8.465 0.059 RESID 35 (G): N 107.585 107.585 108.784 -1.199 RESID 35 (G): C 171.975 171.975 171.731 0.244 RESID 35 (G): CA 45.359 45.359 43.663 1.696 RESID 35 (G): H 7.079 7.079 8.204 -1.125 RESID 36 (S): N 114.672 114.672 116.479 -1.807 RESID 36 (S): HA 3.499 3.499 4.286 -0.787 RESID 36 (S): C 177.350 177.350 176.706 0.644 RESID 36 (S): CA 60.910 60.910 59.991 0.919 RESID 36 (S): CB 62.439 62.439 63.397 -0.958 RESID 36 (S): H 8.875 8.875 7.966 0.909 RESID 37 (F): N 118.700 118.700 117.692 1.008 RESID 37 (F): HA 4.476 4.476 4.439 0.037 RESID 37 (F): C 175.122 175.122 175.463 -0.341 RESID 37 (F): CA 56.991 56.991 58.378 -1.387 RESID 37 (F): CB 38.121 38.121 38.320 -0.199 RESID 37 (F): H 6.555 6.555 7.261 -0.706 RESID 38 (N): N 120.200 120.200 116.311 3.889 RESID 38 (N): HA 4.989 4.989 4.609 0.380 RESID 38 (N): C 176.279 176.279 175.095 1.184 RESID 38 (N): CA 51.275 51.275 51.938 -0.663 RESID 38 (N): CB 37.258 37.258 39.826 -2.568 RESID 38 (N): H 6.515 6.515 7.018 -0.503 RESID 39 (N): N 117.638 117.638 119.234 -1.596 RESID 39 (N): HA 4.354 4.354 4.477 -0.123 RESID 39 (N): C 173.003 173.003 174.830 -1.827 RESID 39 (N): CA 54.843 54.843 54.783 0.060 RESID 39 (N): CB 37.196 37.196 37.396 -0.200 RESID 39 (N): H 7.890 7.890 7.612 0.278 RESID 40 (W): N 114.019 114.019 114.240 -0.221 RESID 40 (W): HA 4.188 4.188 4.148 0.040 RESID 40 (W): C 177.846 177.846 176.867 0.979 RESID 40 (W): CA 57.367 57.367 58.168 -0.801 RESID 40 (W): CB 24.803 24.803 26.374 -1.571 RESID 40 (W): H 8.359 8.359 7.683 0.676 RESID 41 (S): N 114.771 114.771 114.198 0.573 RESID 41 (S): HA 4.101 4.101 4.425 -0.324 RESID 41 (S): C 174.912 174.912 174.959 -0.047 RESID 41 (S): CA 61.121 61.121 60.405 0.716 RESID 41 (S): CB 64.278 64.278 64.373 -0.095 RESID 41 (S): H 7.723 7.723 8.054 -0.331 RESID 42 (T): N 110.598 110.598 115.007 -4.409 RESID 42 (T): HA 4.619 4.619 4.488 0.131 RESID 42 (T): C 173.710 173.710 173.377 0.333 RESID 42 (T): CA 59.875 59.875 60.954 -1.079 RESID 42 (T): CB 71.080 71.080 71.304 -0.224 RESID 42 (T): H 7.033 7.033 7.567 -0.534 RESID 43 (K): HA 4.798 4.798 4.586 0.212 RESID 43 (K): CA 55.182 55.182 55.548 -0.366 RESID 43 (K): CB 33.180 33.180 32.944 0.236 RESID 44 (I): N 128.159 128.159 126.830 1.329 RESID 44 (I): HA 4.665 4.665 4.359 0.306 RESID 44 (I): CA 58.649 58.649 59.063 -0.414 RESID 44 (I): CB 40.546 40.546 38.095 2.451 RESID 44 (I): H 9.723 9.723 8.756 0.967 RESID 45 (P): HA 4.326 4.326 4.540 -0.214 RESID 45 (P): C 176.008 176.008 176.155 -0.147 RESID 45 (P): CA 63.150 63.150 62.456 0.694 RESID 45 (P): CB 32.071 32.071 32.248 -0.177 RESID 46 (L): N 122.618 122.618 125.921 -3.303 RESID 46 (L): HA 4.524 4.524 4.344 0.180 RESID 46 (L): CA 55.779 55.779 54.466 1.313 RESID 46 (L): CB 42.887 42.887 42.546 0.341 RESID 46 (L): H 8.210 8.210 7.858 0.352 RESID 47 (I): N 119.997 119.997 125.731 -5.734 RESID 47 (I): HA 4.386 4.386 4.002 0.384 RESID 47 (I): C 175.817 175.817 175.992 -0.175 RESID 47 (I): CA 59.462 59.462 60.687 -1.225 RESID 47 (I): CB 39.566 39.566 37.234 2.332 RESID 47 (I): H 8.719 8.719 8.196 0.523 RESID 48 (K): N 127.735 127.735 129.527 -1.792 RESID 48 (K): HA 3.938 3.938 3.878 0.060 RESID 48 (K): C 176.291 176.291 175.612 0.679 RESID 48 (K): CA 56.688 56.688 56.563 0.125 RESID 48 (K): CB 32.749 32.749 32.321 0.428 RESID 48 (K): H 8.656 8.656 8.472 0.184 RESID 49 (S): N 122.161 122.161 121.479 0.682 RESID 49 (S): HA 4.395 4.395 4.456 -0.061 RESID 49 (S): C 173.923 173.923 174.419 -0.496 RESID 49 (S): CA 56.646 56.646 57.169 -0.523 RESID 49 (S): CB 63.123 63.123 63.828 -0.705 RESID 49 (S): H 8.629 8.629 8.422 0.207 RESID 50 (H): HA 4.065 4.065 4.395 -0.330 RESID 50 (H): CA 58.070 58.070 58.661 -0.591 RESID 50 (H): CB 27.571 27.571 29.971 -2.400 RESID 51 (N): HA 4.731 4.731 4.694 0.037 RESID 51 (N): CA 53.837 53.837 53.573 0.264 RESID 51 (N): CB 39.159 39.159 40.013 -0.854 RESID 52 (D): N 119.232 119.232 117.055 2.177 RESID 52 (D): HA 4.982 4.982 4.649 0.333 RESID 52 (D): C 174.161 174.161 174.513 -0.352 RESID 52 (D): CA 53.613 53.613 53.460 0.153 RESID 52 (D): CB 43.595 43.595 43.368 0.227 RESID 52 (D): H 8.011 8.011 7.656 0.355 RESID 53 (F): N 118.122 118.122 118.897 -0.775 RESID 53 (F): HA 5.186 5.186 4.702 0.484 RESID 53 (F): C 175.296 175.296 175.581 -0.285 RESID 53 (F): CA 57.446 57.446 59.233 -1.787 RESID 53 (F): CB 41.963 41.963 40.024 1.939 RESID 53 (F): H 8.516 8.516 8.425 0.091 RESID 54 (V): N 118.602 118.602 116.800 1.802 RESID 54 (V): HA 5.337 5.337 5.316 0.021 RESID 54 (V): CA 60.386 60.386 59.742 0.644 RESID 54 (V): CB 36.684 36.684 36.103 0.581 RESID 54 (V): H 9.350 9.350 8.945 0.405 RESID 55 (A): HA 4.728 4.728 4.933 -0.205 RESID 55 (A): C 174.798 174.798 175.362 -0.564 RESID 55 (A): CA 50.792 50.792 50.820 -0.028 RESID 55 (A): CB 21.382 21.382 22.651 -1.269 RESID 56 (I): N 121.147 121.147 123.573 -2.426 RESID 56 (I): HA 4.543 4.543 4.453 0.090 RESID 56 (I): C 175.528 175.528 175.628 -0.100 RESID 56 (I): CA 60.901 60.901 60.347 0.554 RESID 56 (I): CB 38.343 38.343 38.133 0.210 RESID 56 (I): H 8.218 8.218 8.507 -0.289 RESID 57 (L): N 127.262 127.262 128.117 -0.855 RESID 57 (L): HA 4.529 4.529 4.574 -0.045 RESID 57 (L): C 175.136 175.136 176.077 -0.941 RESID 57 (L): CA 52.714 52.714 53.617 -0.902 RESID 57 (L): CB 45.291 45.291 43.816 1.475 RESID 57 (L): H 8.808 8.808 8.994 -0.186 RESID 58 (D): N 124.321 124.321 119.888 4.433 RESID 58 (D): HA 4.650 4.650 4.751 -0.101 RESID 58 (D): C 174.919 174.919 174.301 0.618 RESID 58 (D): CA 52.987 52.987 52.993 -0.006 RESID 58 (D): CB 39.673 39.673 40.359 -0.687 RESID 58 (D): H 8.593 8.593 8.345 0.248 RESID 59 (L): N 123.969 123.969 123.293 0.676 RESID 59 (L): HA 4.572 4.572 4.743 -0.171 RESID 59 (L): C 175.046 175.046 175.239 -0.193 RESID 59 (L): CA 50.964 50.964 50.689 0.275 RESID 59 (L): CB 42.953 42.953 42.481 0.472 RESID 59 (L): H 7.685 7.685 7.856 -0.171 RESID 60 (P): HA 4.628 4.628 4.310 0.318 RESID 60 (P): C 175.565 175.565 176.145 -0.580 RESID 60 (P): CA 61.577 61.577 64.285 -2.708 RESID 60 (P): CB 32.705 32.705 32.566 0.139 RESID 61 (E): N 119.228 119.228 118.192 1.036 RESID 61 (E): HA 3.887 3.887 4.373 -0.486 RESID 61 (E): C 176.144 176.144 175.247 0.897 RESID 61 (E): CA 57.488 57.488 56.324 1.164 RESID 61 (E): CB 30.276 30.276 31.477 -1.202 RESID 61 (E): H 8.507 8.507 8.087 0.420 RESID 62 (G): N 111.560 111.560 114.307 -2.747 RESID 62 (G): C 171.300 171.300 172.205 -0.905 RESID 62 (G): CA 43.532 43.532 45.372 -1.840 RESID 62 (G): H 8.831 8.831 8.386 0.445 RESID 63 (E): N 119.060 119.060 123.228 -4.168 RESID 63 (E): HA 4.857 4.857 4.782 0.075 RESID 63 (E): C 175.572 175.572 174.548 1.024 RESID 63 (E): CA 54.917 54.917 54.908 0.009 RESID 63 (E): CB 31.372 31.372 31.958 -0.586 RESID 63 (E): H 8.015 8.015 8.129 -0.114 RESID 64 (H): N 121.537 121.537 122.322 -0.785 RESID 64 (H): HA 4.852 4.852 4.942 -0.090 RESID 64 (H): C 174.629 174.629 173.552 1.077 RESID 64 (H): CA 55.046 55.046 54.814 0.232 RESID 64 (H): CB 34.139 34.139 33.867 0.272 RESID 64 (H): H 8.832 8.832 9.644 -0.812 RESID 65 (Q): N 121.618 121.618 119.490 2.128 RESID 65 (Q): HA 5.705 5.705 5.194 0.511 RESID 65 (Q): C 176.317 176.317 175.901 0.416 RESID 65 (Q): CA 53.957 53.957 55.462 -1.505 RESID 65 (Q): CB 32.362 32.362 32.024 0.338 RESID 65 (Q): H 8.684 8.684 8.898 -0.214 RESID 66 (Y): N 116.465 116.465 115.924 0.541 RESID 66 (Y): HA 5.317 5.317 4.991 0.326 RESID 66 (Y): C 171.716 171.716 172.833 -1.117 RESID 66 (Y): CA 56.868 56.868 56.565 0.303 RESID 66 (Y): CB 41.007 41.007 40.808 0.199 RESID 66 (Y): H 8.943 8.943 9.440 -0.497 RESID 67 (K): N 119.934 119.934 117.741 2.193 RESID 67 (K): HA 4.524 4.524 5.006 -0.482 RESID 67 (K): C 173.050 173.050 174.427 -1.377 RESID 67 (K): CA 57.695 57.695 54.002 3.693 RESID 67 (K): CB 36.637 36.637 37.105 -0.468 RESID 67 (K): H 9.087 9.087 8.232 0.855 RESID 68 (F): N 120.459 120.459 119.878 0.581 RESID 68 (F): HA 5.512 5.512 5.047 0.465 RESID 68 (F): C 173.807 173.807 174.990 -1.183 RESID 68 (F): CA 57.137 57.137 56.681 0.456 RESID 68 (F): CB 40.781 40.781 41.508 -0.727 RESID 68 (F): H 7.962 7.962 8.297 -0.335 RESID 69 (F): N 125.179 125.179 123.281 1.898 RESID 69 (F): HA 4.716 4.716 5.016 -0.300 RESID 69 (F): C 174.473 174.473 173.659 0.814 RESID 69 (F): CA 56.297 56.297 56.097 0.200 RESID 69 (F): CB 40.746 40.746 41.828 -1.082 RESID 69 (F): H 8.836 8.836 8.687 0.149 RESID 70 (V): N 127.072 127.072 126.951 0.121 RESID 70 (V): HA 4.389 4.389 4.658 -0.269 RESID 70 (V): C 175.646 175.646 175.570 0.076 RESID 70 (V): CA 60.703 60.703 60.751 -0.048 RESID 70 (V): CB 33.685 33.685 34.138 -0.453 RESID 70 (V): H 8.750 8.750 8.136 0.614 RESID 71 (D): N 129.004 129.004 127.372 1.632 RESID 71 (D): HA 4.281 4.281 4.233 0.048 RESID 71 (D): C 176.141 176.141 175.855 0.286 RESID 71 (D): CA 55.751 55.751 55.691 0.060 RESID 71 (D): CB 39.670 39.670 39.572 0.098 RESID 71 (D): H 8.968 8.968 8.474 0.494 RESID 72 (G): N 100.892 100.892 103.205 -2.313 RESID 72 (G): C 173.156 173.156 173.824 -0.668 RESID 72 (G): CA 45.467 45.467 45.057 0.410 RESID 72 (G): H 7.532 7.532 8.056 -0.524 RESID 73 (Q): N 117.670 117.670 117.607 0.063 RESID 73 (Q): HA 4.521 4.521 4.436 0.085 RESID 73 (Q): C 174.015 174.015 174.403 -0.388 RESID 73 (Q): CA 53.315 53.315 53.867 -0.552 RESID 73 (Q): CB 31.897 31.897 32.431 -0.534 RESID 73 (Q): H 6.972 6.972 7.293 -0.321 RESID 74 (W): N 124.138 124.138 121.982 2.156 RESID 74 (W): HA 5.693 5.693 5.007 0.686 RESID 74 (W): C 177.147 177.147 176.712 0.435 RESID 74 (W): CA 57.020 57.020 56.792 0.228 RESID 74 (W): CB 30.432 30.432 30.366 0.066 RESID 74 (W): H 8.989 8.989 8.502 0.487 RESID 75 (V): N 123.056 123.056 121.390 1.666 RESID 75 (V): HA 4.940 4.940 4.815 0.125 RESID 75 (V): C 172.513 172.513 174.086 -1.573 RESID 75 (V): CA 61.024 61.024 59.886 1.138 RESID 75 (V): CB 36.364 36.364 35.181 1.183 RESID 75 (V): H 9.824 9.824 8.285 1.539 RESID 76 (H): N 120.174 120.174 120.598 -0.424 RESID 76 (H): HA 5.581 5.581 5.088 0.493 RESID 76 (H): C 173.141 173.141 173.710 -0.569 RESID 76 (H): CA 54.214 54.214 53.938 0.276 RESID 76 (H): CB 32.942 32.942 32.376 0.566 RESID 76 (H): H 7.732 7.732 8.630 -0.898 RESID 77 (D): N 121.468 121.468 119.745 1.723 RESID 77 (D): HA 5.148 5.148 5.085 0.063 RESID 77 (D): C 177.178 177.178 175.497 1.681 RESID 77 (D): CA 50.586 50.586 50.897 -0.311 RESID 77 (D): CB 42.265 42.265 42.065 0.201 RESID 77 (D): H 10.724 10.724 8.675 2.049 RESID 78 (P): HA 4.561 4.561 4.497 0.064 RESID 78 (P): C 177.474 177.474 177.039 0.435 RESID 78 (P): CA 64.070 64.070 64.009 0.061 RESID 78 (P): CB 32.341 32.341 32.414 -0.073 RESID 79 (S): N 116.156 116.156 113.211 2.945 RESID 79 (S): HA 4.516 4.516 4.553 -0.037 RESID 79 (S): C 173.815 173.815 174.576 -0.761 RESID 79 (S): CA 59.325 59.325 59.266 0.059 RESID 79 (S): CB 63.859 63.859 63.471 0.388 RESID 79 (S): H 8.891 8.891 8.325 0.566 RESID 80 (E): N 122.460 122.460 120.976 1.484 RESID 80 (E): HA 5.007 5.007 4.831 0.176 RESID 80 (E): CA 53.408 53.408 53.099 0.309 RESID 80 (E): CB 30.595 30.595 29.863 0.732 RESID 80 (E): H 7.367 7.367 7.552 -0.185 RESID 81 (P): HA 4.481 4.481 4.530 -0.049 RESID 81 (P): C 177.067 177.067 175.939 1.128 RESID 81 (P): CA 63.751 63.751 62.956 0.795 RESID 81 (P): CB 32.526 32.526 32.299 0.227 RESID 82 (V): N 114.124 114.124 119.720 -5.596 RESID 82 (V): HA 5.595 5.595 4.977 0.618 RESID 82 (V): C 175.730 175.730 174.758 0.972 RESID 82 (V): CA 58.539 58.539 58.796 -0.257 RESID 82 (V): CB 36.666 36.666 34.556 2.110 RESID 82 (V): H 8.192 8.192 8.131 0.061 RESID 83 (V): N 117.870 117.870 119.568 -1.698 RESID 83 (V): HA 4.441 4.441 4.747 -0.306 RESID 83 (V): C 172.570 172.570 174.658 -2.088 RESID 83 (V): CA 59.813 59.813 59.197 0.616 RESID 83 (V): CB 35.576 35.576 34.920 0.656 RESID 83 (V): H 8.911 8.911 8.809 0.102 RESID 84 (T): N 120.137 120.137 115.944 4.193 RESID 84 (T): HA 4.783 4.783 4.947 -0.164 RESID 84 (T): C 175.257 175.257 174.455 0.802 RESID 84 (T): CA 61.934 61.934 61.022 0.912 RESID 84 (T): CB 68.748 68.748 69.504 -0.756 RESID 84 (T): H 8.228 8.228 8.076 0.152 RESID 85 (S): N 125.178 125.178 120.360 4.818 RESID 85 (S): HA 4.552 4.552 4.346 0.206 RESID 85 (S): C 176.875 176.875 176.285 0.590 RESID 85 (S): CA 57.286 57.286 58.245 -0.959 RESID 85 (S): CB 66.744 66.744 63.893 2.851 RESID 85 (S): H 9.641 9.641 8.430 1.211 RESID 86 (Q): N 121.080 121.080 122.092 -1.012 RESID 86 (Q): HA 4.113 4.113 4.097 0.016 RESID 86 (Q): C 176.393 176.393 176.749 -0.356 RESID 86 (Q): CA 58.290 58.290 58.342 -0.052 RESID 86 (Q): CB 28.443 28.443 28.122 0.322 RESID 86 (Q): H 9.379 9.379 8.854 0.525 RESID 87 (L): N 117.582 117.582 118.696 -1.114 RESID 87 (L): HA 4.290 4.290 4.247 0.043 RESID 87 (L): C 175.023 175.023 177.140 -2.117 RESID 87 (L): CA 54.320 54.320 54.985 -0.665 RESID 87 (L): CB 44.277 44.277 42.544 1.733 RESID 87 (L): H 7.352 7.352 7.537 -0.185 RESID 88 (G): N 106.852 106.852 106.102 0.750 RESID 88 (G): C 174.437 174.437 173.575 0.862 RESID 88 (G): CA 44.892 44.892 44.983 -0.092 RESID 88 (G): H 7.942 7.942 7.714 0.228 RESID 89 (T): N 109.212 109.212 111.956 -2.744 RESID 89 (T): HA 4.520 4.520 4.372 0.148 RESID 89 (T): C 172.232 172.232 174.168 -1.936 RESID 89 (T): CA 58.639 58.639 60.123 -1.484 RESID 89 (T): CB 70.922 70.922 69.954 0.968 RESID 89 (T): H 7.086 7.086 7.553 -0.467 RESID 90 (I): N 121.192 121.192 126.147 -4.955 RESID 90 (I): HA 4.346 4.346 4.707 -0.361 RESID 90 (I): CA 60.578 60.578 59.841 0.737 RESID 90 (I): CB 38.022 38.022 36.185 1.837 RESID 90 (I): H 8.529 8.529 8.517 0.012 RESID 91 (N): N 123.832 123.832 126.557 -2.725 RESID 91 (N): HA 5.331 5.331 5.270 0.061 RESID 91 (N): C 175.606 175.606 173.986 1.620 RESID 91 (N): CA 50.679 50.679 51.406 -0.727 RESID 91 (N): CB 42.029 42.029 41.586 0.443 RESID 91 (N): H 8.813 8.813 8.487 0.326 RESID 92 (N): N 114.977 114.977 116.735 -1.758 RESID 92 (N): HA 5.730 5.730 5.111 0.619 RESID 92 (N): C 173.714 173.714 173.297 0.417 RESID 92 (N): CA 54.557 54.557 52.916 1.641 RESID 92 (N): CB 42.275 42.275 41.072 1.203 RESID 92 (N): H 8.693 8.693 8.417 0.276 RESID 93 (L): N 120.049 120.049 124.194 -4.145 RESID 93 (L): HA 5.339 5.339 5.024 0.315 RESID 93 (L): C 175.937 175.937 175.245 0.692 RESID 93 (L): CA 53.394 53.394 54.218 -0.824 RESID 93 (L): CB 47.237 47.237 44.893 2.344 RESID 93 (L): H 7.589 7.589 8.331 -0.742 RESID 94 (I): N 124.644 124.644 127.061 -2.417 RESID 94 (I): HA 4.893 4.893 4.526 0.367 RESID 94 (I): C 172.070 172.070 173.905 -1.835 RESID 94 (I): CA 59.250 59.250 59.751 -0.501 RESID 94 (I): CB 42.095 42.095 42.044 0.051 RESID 94 (I): H 9.266 9.266 9.428 -0.162 RESID 95 (H): N 126.857 126.857 126.315 0.542 RESID 95 (H): HA 5.137 5.137 5.139 -0.002 RESID 95 (H): C 174.569 174.569 174.394 0.175 RESID 95 (H): CA 54.357 54.357 54.336 0.021 RESID 95 (H): CB 31.183 31.183 32.736 -1.553 RESID 95 (H): H 8.704 8.704 8.486 0.218 RESID 96 (V): N 128.553 128.553 123.512 5.041 RESID 96 (V): HA 4.149 4.149 4.324 -0.175 RESID 96 (V): C 175.533 175.533 175.119 0.414 RESID 96 (V): CA 62.493 62.493 60.997 1.496 RESID 96 (V): CB 32.371 32.371 33.694 -1.323 RESID 96 (V): H 9.101 9.101 9.017 0.084 RESID 97 (K): N 128.639 128.639 124.684 3.955 RESID 97 (K): HA 4.581 4.581 4.907 -0.326 RESID 97 (K): C 176.045 176.045 175.821 0.224 RESID 97 (K): CA 55.149 55.149 53.580 1.569 RESID 97 (K): CB 34.664 34.664 35.362 -0.698 RESID 97 (K): H 8.715 8.715 8.317 0.398 RESID 98 (K): N 122.779 122.779 123.193 -0.414 RESID 98 (K): HA 4.150 4.150 4.271 -0.121 RESID 98 (K): C 176.953 176.953 177.907 -0.954 RESID 98 (K): CA 57.297 57.297 56.568 0.729 RESID 98 (K): CB 32.857 32.857 32.007 0.850 RESID 98 (K): H 8.736 8.736 8.656 0.080 RESID 99 (S): N 116.779 116.779 122.489 -5.710 RESID 99 (S): HA 4.378 4.378 4.271 0.107 RESID 99 (S): C 174.365 174.365 174.680 -0.315 RESID 99 (S): CA 58.599 58.599 61.040 -2.441 RESID 99 (S): CB 63.763 63.763 63.092 0.671 RESID 99 (S): H 8.394 8.394 8.748 -0.354 RESID 100 (D): N 122.456 122.456 119.496 2.960 RESID 100 (D): HA 4.542 4.542 4.552 -0.010 RESID 100 (D): C 175.829 175.829 177.362 -1.533 RESID 100 (D): CA 54.888 54.888 55.766 -0.878 RESID 100 (D): CB 40.971 40.971 40.537 0.434 RESID 100 (D): H 8.289 8.289 8.307 -0.018 RESID 101 (F): N 118.610 118.610 119.183 -0.573 RESID 101 (F): HA 4.605 4.605 4.254 0.351 RESID 101 (F): C 175.336 175.336 175.975 -0.639 RESID 101 (F): CA 57.475 57.475 60.570 -3.095 RESID 101 (F): CB 39.632 39.632 39.649 -0.017 RESID 101 (F): H 7.920 7.920 7.665 0.255 RESID 102 (E): N 122.036 122.036 118.602 3.434 RESID 102 (E): HA 4.210 4.210 4.136 0.074 RESID 102 (E): CA 56.356 56.356 57.370 -1.014 RESID 102 (E): CB 30.629 30.629 29.073 1.556 RESID 102 (E): H 8.133 8.133 8.366 -0.233 RESID 103 (V): N 120.634 120.634 119.915 0.719 RESID 103 (V): HA 4.050 4.050 3.960 0.090 RESID 103 (V): CA 61.837 61.837 62.127 -0.290 RESID 103 (V): CB 33.191 33.191 32.331 0.860 RESID 103 (V): H 7.929 7.929 7.068 0.861 RESID 104 (F): N 124.373 124.373 125.257 -0.884 RESID 104 (F): HA 4.727 4.727 4.276 0.451 RESID 104 (F): C 174.547 174.547 176.133 -1.586 RESID 104 (F): CA 57.194 57.194 60.344 -3.150 RESID 104 (F): CB 39.987 39.987 39.542 0.445 RESID 104 (F): H 8.343 8.343 8.619 -0.276 N HA C CA CB H RESID 3 (M): 0.182 0.018 0.162 -0.051 0.031 0.199 RESID 4 (G): 0.905 ----- 0.023 0.893 ----- -0.135 RESID 5 (I): 3.266 -0.548 0.306 1.342 -0.401 0.266 RESID 6 (R): 4.412 0.118 0.650 0.066 0.183 0.137 RESID 7 (N): 2.601 -0.097 ----- 0.586 -0.414 0.020 RESID 8 (S): -1.047 -0.202 1.329 0.921 -0.888 -0.078 RESID 9 (D): -0.382 -0.325 1.517 0.541 -0.144 -0.243 RESID 10 (S): -1.472 -0.148 1.227 0.993 -1.408 -0.269 RESID 11 (V): -1.354 0.097 0.382 -1.043 0.677 -0.406 RESID 12 (K): -2.579 ----- ----- 0.166 -0.720 0.008 RESID 13 (P): ----- -0.046 0.947 0.429 0.152 ----- RESID 14 (T): 0.356 0.118 0.240 -1.534 1.029 0.039 RESID 15 (Q): 0.832 -0.163 -0.259 0.977 -0.459 0.011 RESID 16 (Q): 3.525 0.073 -0.890 -0.662 0.693 -0.068 RESID 17 (A): 3.342 0.215 -0.811 -0.438 1.236 0.489 RESID 18 (R): -4.332 0.355 -0.835 -1.140 1.144 0.030 RESID 19 (P): ----- 0.272 -0.038 0.651 -0.265 ----- RESID 20 (T): 6.160 -0.327 -0.333 1.875 -0.871 0.815 RESID 21 (V): 0.449 -0.405 0.771 1.654 -1.031 0.111 RESID 22 (I): 2.085 -0.220 -0.501 -0.557 -1.121 -0.149 RESID 23 (R): -1.085 0.505 -0.716 -0.990 1.173 0.036 RESID 24 (W): -2.971 0.184 3.479 -0.006 -0.203 0.075 RESID 25 (S): 3.259 0.575 ----- 1.862 0.502 1.396 RESID 26 (E): ----- 0.021 0.500 -1.620 -1.938 ----- RESID 27 (G): -0.868 ----- -0.341 -0.452 ----- 0.116 RESID 28 (G): -0.726 ----- -1.910 -0.311 ----- 0.015 RESID 29 (K): 2.844 0.184 -0.241 0.484 0.678 1.653 RESID 30 (E): 0.703 -0.210 -0.258 0.613 0.383 1.026 RESID 31 (V): 2.177 -0.334 -0.788 1.301 1.537 -0.392 RESID 32 (F): 0.249 0.185 0.426 -0.958 0.557 0.115 RESID 33 (I): -3.168 0.174 -0.059 -0.051 1.509 0.650 RESID 34 (S): -4.995 -0.571 -1.995 0.398 0.198 0.059 RESID 35 (G): -1.199 ----- 0.244 1.696 ----- -1.125 RESID 36 (S): -1.807 -0.787 0.644 0.919 -0.958 0.909 RESID 37 (F): 1.008 0.037 -0.341 -1.387 -0.199 -0.706 RESID 38 (N): 3.889 0.380 1.184 -0.663 -2.568 -0.503 RESID 39 (N): -1.596 -0.123 -1.827 0.060 -0.200 0.278 RESID 40 (W): -0.221 0.040 0.979 -0.801 -1.571 0.676 RESID 41 (S): 0.573 -0.324 -0.047 0.716 -0.095 -0.331 RESID 42 (T): -4.409 0.131 0.333 -1.079 -0.224 -0.534 RESID 43 (K): ----- 0.212 ----- -0.366 0.236 ----- RESID 44 (I): 1.329 0.306 ----- -0.414 2.451 0.967 RESID 45 (P): ----- -0.214 -0.147 0.694 -0.177 ----- RESID 46 (L): -3.303 0.180 ----- 1.313 0.341 0.352 RESID 47 (I): -5.734 0.384 -0.175 -1.225 2.332 0.523 RESID 48 (K): -1.792 0.060 0.679 0.125 0.428 0.184 RESID 49 (S): 0.682 -0.061 -0.496 -0.523 -0.705 0.207 RESID 50 (H): ----- -0.330 ----- -0.591 -2.400 ----- RESID 51 (N): ----- 0.037 ----- 0.264 -0.854 ----- RESID 52 (D): 2.177 0.333 -0.352 0.153 0.227 0.355 RESID 53 (F): -0.775 0.484 -0.285 -1.787 1.939 0.091 RESID 54 (V): 1.802 0.021 ----- 0.644 0.581 0.405 RESID 55 (A): ----- -0.205 -0.564 -0.028 -1.269 ----- RESID 56 (I): -2.426 0.090 -0.100 0.554 0.210 -0.289 RESID 57 (L): -0.855 -0.045 -0.941 -0.902 1.475 -0.186 RESID 58 (D): 4.433 -0.101 0.618 -0.006 -0.687 0.248 RESID 59 (L): 0.676 -0.171 -0.193 0.275 0.472 -0.171 RESID 60 (P): ----- 0.318 -0.580 -2.708 0.139 ----- RESID 61 (E): 1.036 -0.486 0.897 1.164 -1.202 0.420 RESID 62 (G): -2.747 ----- -0.905 -1.840 ----- 0.445 RESID 63 (E): -4.168 0.075 1.024 0.009 -0.586 -0.114 RESID 64 (H): -0.785 -0.090 1.077 0.232 0.272 -0.812 RESID 65 (Q): 2.128 0.511 0.416 -1.505 0.338 -0.214 RESID 66 (Y): 0.541 0.326 -1.117 0.303 0.199 -0.497 RESID 67 (K): 2.193 -0.482 -1.377 3.693 -0.468 0.855 RESID 68 (F): 0.581 0.465 -1.183 0.456 -0.727 -0.335 RESID 69 (F): 1.898 -0.300 0.814 0.200 -1.082 0.149 RESID 70 (V): 0.121 -0.269 0.076 -0.048 -0.453 0.614 RESID 71 (D): 1.632 0.048 0.286 0.060 0.098 0.494 RESID 72 (G): -2.313 ----- -0.668 0.410 ----- -0.524 RESID 73 (Q): 0.063 0.085 -0.388 -0.552 -0.534 -0.321 RESID 74 (W): 2.156 0.686 0.435 0.228 0.066 0.487 RESID 75 (V): 1.666 0.125 -1.573 1.138 1.183 1.539 RESID 76 (H): -0.424 0.493 -0.569 0.276 0.566 -0.898 RESID 77 (D): 1.723 0.063 1.681 -0.311 0.201 2.049 RESID 78 (P): ----- 0.064 0.435 0.061 -0.073 ----- RESID 79 (S): 2.945 -0.037 -0.761 0.059 0.388 0.566 RESID 80 (E): 1.484 0.176 ----- 0.309 0.732 -0.185 RESID 81 (P): ----- -0.049 1.128 0.795 0.227 ----- RESID 82 (V): -5.596 0.618 0.972 -0.257 2.110 0.061 RESID 83 (V): -1.698 -0.306 -2.088 0.616 0.656 0.102 RESID 84 (T): 4.193 -0.164 0.802 0.912 -0.756 0.152 RESID 85 (S): 4.818 0.206 0.590 -0.959 2.851 1.211 RESID 86 (Q): -1.012 0.016 -0.356 -0.052 0.322 0.525 RESID 87 (L): -1.114 0.043 -2.117 -0.665 1.733 -0.185 RESID 88 (G): 0.750 ----- 0.862 -0.092 ----- 0.228 RESID 89 (T): -2.744 0.148 -1.936 -1.484 0.968 -0.467 RESID 90 (I): -4.955 -0.361 ----- 0.737 1.837 0.012 RESID 91 (N): -2.725 0.061 1.620 -0.727 0.443 0.326 RESID 92 (N): -1.758 0.619 0.417 1.641 1.203 0.276 RESID 93 (L): -4.145 0.315 0.692 -0.824 2.344 -0.742 RESID 94 (I): -2.417 0.367 -1.835 -0.501 0.051 -0.162 RESID 95 (H): 0.542 -0.002 0.175 0.021 -1.553 0.218 RESID 96 (V): 5.041 -0.175 0.414 1.496 -1.323 0.084 RESID 97 (K): 3.955 -0.326 0.224 1.569 -0.698 0.398 RESID 98 (K): -0.414 -0.121 -0.954 0.729 0.850 0.080 RESID 99 (S): -5.710 0.107 -0.315 -2.441 0.671 -0.354 RESID 100 (D): 2.960 -0.010 -1.533 -0.878 0.434 -0.018 RESID 101 (F): -0.573 0.351 -0.639 -3.095 -0.017 0.255 RESID 102 (E): 3.434 0.074 ----- -1.014 1.556 -0.233 RESID 103 (V): 0.719 0.090 ----- -0.290 0.860 0.861 RESID 104 (F): -0.884 0.451 -1.586 -3.150 0.445 -0.276 DATA CS_STAT_INFO N RMS: 2.794 ppm Count: 92 Average Difference: 0.038 +/- 2.809 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 108 Average Difference: -0.010 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 0.989 ppm Count: 90 Average Difference: 0.062 +/- 0.992 ppm DATA CS_STAT_INFO CA RMS: 1.083 ppm Count: 103 Average Difference: 0.021 +/- 1.088 ppm DATA CS_STAT_INFO CB RMS: 1.048 ppm Count: 96 Average Difference: -0.149 +/- 1.043 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 92 Average Difference: -0.129 +/- 0.559 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): N 116.886 116.886 123.892 -7.006 RESID 2 (A): HA 4.355 4.355 5.141 -0.786 RESID 2 (A): C 177.706 177.706 176.506 1.200 RESID 2 (A): CA 52.606 52.606 51.696 0.910 RESID 2 (A): CB 19.392 19.392 20.926 -1.534 RESID 2 (A): H 7.160 7.160 9.307 -2.147 RESID 3 (M): N 119.671 119.671 121.189 -1.518 RESID 3 (M): HA 4.477 4.477 5.206 -0.729 RESID 3 (M): C 176.670 176.670 176.517 0.153 RESID 3 (M): CA 55.587 55.587 55.505 0.082 RESID 3 (M): CB 32.898 32.898 35.019 -2.121 RESID 3 (M): H 8.525 8.525 9.119 -0.594 RESID 4 (G): N 110.196 110.196 109.546 0.650 RESID 4 (G): C 173.834 173.834 173.049 0.785 RESID 4 (G): CA 45.322 45.322 44.730 0.592 RESID 4 (G): H 8.395 8.395 8.355 0.040 RESID 5 (I): N 120.204 120.204 121.572 -1.368 RESID 5 (I): HA 4.185 4.185 4.322 -0.137 RESID 5 (I): C 176.241 176.241 174.880 1.361 RESID 5 (I): CA 61.105 61.105 61.144 -0.039 RESID 5 (I): CB 38.877 38.877 40.132 -1.255 RESID 5 (I): H 7.986 7.986 8.133 -0.147 RESID 6 (R): N 125.289 125.289 125.564 -0.275 RESID 6 (R): HA 4.371 4.371 4.570 -0.199 RESID 6 (R): C 175.963 175.963 174.959 1.004 RESID 6 (R): CA 55.901 55.901 55.837 0.064 RESID 6 (R): CB 30.913 30.913 32.071 -1.158 RESID 6 (R): H 8.464 8.464 8.389 0.075 RESID 7 (N): N 120.955 120.955 119.214 1.741 RESID 7 (N): HA 4.702 4.702 4.937 -0.235 RESID 7 (N): CA 53.489 53.489 52.469 1.020 RESID 7 (N): CB 38.921 38.921 39.910 -0.989 RESID 7 (N): H 8.552 8.552 8.612 -0.060 RESID 8 (S): N 116.049 116.049 114.180 1.869 RESID 8 (S): HA 4.418 4.418 4.715 -0.297 RESID 8 (S): C 174.411 174.411 174.206 0.205 RESID 8 (S): CA 58.729 58.729 57.089 1.640 RESID 8 (S): CB 63.748 63.748 64.245 -0.497 RESID 8 (S): H 8.369 8.369 8.402 -0.033 RESID 9 (D): N 122.115 122.115 119.958 2.157 RESID 9 (D): HA 4.631 4.631 4.716 -0.085 RESID 9 (D): C 176.309 176.309 176.669 -0.360 RESID 9 (D): CA 54.633 54.633 55.081 -0.448 RESID 9 (D): CB 41.099 41.099 41.034 0.065 RESID 9 (D): H 8.336 8.336 8.441 -0.105 RESID 10 (S): N 115.473 115.473 113.978 1.495 RESID 10 (S): HA 4.427 4.427 4.095 0.332 RESID 10 (S): C 174.344 174.344 173.349 0.995 RESID 10 (S): CA 58.568 58.568 57.993 0.575 RESID 10 (S): CB 63.894 63.894 62.371 1.523 RESID 10 (S): H 8.140 8.140 8.491 -0.351 RESID 11 (V): N 121.765 121.765 121.768 -0.003 RESID 11 (V): HA 4.111 4.111 4.042 0.069 RESID 11 (V): C 175.840 175.840 176.394 -0.554 RESID 11 (V): CA 62.225 62.225 63.330 -1.105 RESID 11 (V): CB 32.578 32.578 32.630 -0.052 RESID 11 (V): H 8.044 8.044 7.889 0.155 RESID 12 (K): N 126.665 126.665 124.947 1.718 RESID 12 (K): CA 54.152 54.152 54.083 0.069 RESID 12 (K): CB 32.576 32.576 32.005 0.570 RESID 12 (K): H 8.357 8.357 8.474 -0.117 RESID 13 (P): HA 4.487 4.487 4.534 -0.047 RESID 13 (P): C 177.048 177.048 176.211 0.837 RESID 13 (P): CA 63.143 63.143 62.781 0.362 RESID 13 (P): CB 32.185 32.185 32.210 -0.025 RESID 14 (T): N 114.592 114.592 117.503 -2.911 RESID 14 (T): HA 4.280 4.280 4.177 0.103 RESID 14 (T): C 174.490 174.490 174.169 0.321 RESID 14 (T): CA 62.033 62.033 63.462 -1.429 RESID 14 (T): CB 69.818 69.818 69.097 0.721 RESID 14 (T): H 8.235 8.235 8.269 -0.034 RESID 15 (Q): N 122.606 122.606 122.427 0.179 RESID 15 (Q): HA 4.370 4.370 4.504 -0.134 RESID 15 (Q): C 175.455 175.455 175.287 0.168 RESID 15 (Q): CA 55.624 55.624 54.857 0.767 RESID 15 (Q): CB 29.713 29.713 30.102 -0.389 RESID 15 (Q): H 8.382 8.382 8.239 0.143 RESID 16 (Q): N 122.140 122.140 118.321 3.819 RESID 16 (Q): HA 4.287 4.287 4.328 -0.041 RESID 16 (Q): C 175.106 175.106 175.804 -0.698 RESID 16 (Q): CA 55.628 55.628 55.658 -0.030 RESID 16 (Q): CB 29.783 29.783 29.439 0.344 RESID 16 (Q): H 8.454 8.454 8.568 -0.114 RESID 17 (A): N 125.456 125.456 122.775 2.681 RESID 17 (A): HA 4.323 4.323 4.122 0.201 RESID 17 (A): C 176.727 176.727 177.574 -0.847 RESID 17 (A): CA 51.835 51.835 52.339 -0.504 RESID 17 (A): CB 19.883 19.883 18.803 1.080 RESID 17 (A): H 8.330 8.330 7.836 0.494 RESID 18 (R): N 122.051 122.051 125.680 -3.629 RESID 18 (R): HA 4.648 4.648 4.287 0.361 RESID 18 (R): C 174.137 174.137 174.999 -0.862 RESID 18 (R): CA 53.331 53.331 54.098 -0.767 RESID 18 (R): CB 30.829 30.829 29.817 1.012 RESID 18 (R): H 8.547 8.547 8.435 0.112 RESID 19 (P): HA 4.612 4.612 4.517 0.095 RESID 19 (P): C 176.168 176.168 176.248 -0.080 RESID 19 (P): CA 63.182 63.182 62.675 0.506 RESID 19 (P): CB 32.172 32.172 32.321 -0.149 RESID 20 (T): N 121.618 121.618 119.063 2.555 RESID 20 (T): HA 4.236 4.236 4.442 -0.206 RESID 20 (T): C 172.353 172.353 173.079 -0.726 RESID 20 (T): CA 63.190 63.190 61.601 1.589 RESID 20 (T): CB 71.081 71.081 70.606 0.475 RESID 20 (T): H 9.060 9.060 7.978 1.082 RESID 21 (V): N 127.181 127.181 127.561 -0.380 RESID 21 (V): HA 4.594 4.594 4.878 -0.284 RESID 21 (V): C 175.430 175.430 174.679 0.751 RESID 21 (V): CA 61.641 61.641 59.862 1.778 RESID 21 (V): CB 32.330 32.330 33.402 -1.072 RESID 21 (V): H 8.549 8.549 8.533 0.016 RESID 22 (I): N 130.361 130.361 128.797 1.564 RESID 22 (I): HA 4.301 4.301 4.476 -0.175 RESID 22 (I): C 173.845 173.845 174.428 -0.583 RESID 22 (I): CA 59.654 59.654 60.127 -0.472 RESID 22 (I): CB 39.797 39.797 40.790 -0.993 RESID 22 (I): H 8.901 8.901 8.805 0.096 RESID 23 (R): N 125.867 125.867 127.116 -1.249 RESID 23 (R): HA 5.490 5.490 4.954 0.536 RESID 23 (R): C 174.214 174.214 175.147 -0.933 RESID 23 (R): CA 54.176 54.176 55.228 -1.052 RESID 23 (R): CB 34.569 34.569 32.801 1.768 RESID 23 (R): H 8.679 8.679 8.667 0.012 RESID 24 (W): N 123.202 123.202 128.406 -5.204 RESID 24 (W): HA 4.817 4.817 4.730 0.087 RESID 24 (W): C 177.268 177.268 173.875 3.393 RESID 24 (W): CA 55.975 55.975 56.328 -0.353 RESID 24 (W): CB 32.275 32.275 32.502 -0.226 RESID 24 (W): H 9.130 9.130 9.196 -0.066 RESID 25 (S): N 123.632 123.632 121.898 1.734 RESID 25 (S): HA 4.844 4.844 4.374 0.470 RESID 25 (S): CA 58.551 58.551 57.050 1.501 RESID 25 (S): CB 64.237 64.237 63.812 0.425 RESID 25 (S): H 8.828 8.828 7.893 0.935 RESID 26 (E): HA 4.157 4.157 4.155 0.002 RESID 26 (E): C 175.937 175.937 175.769 0.168 RESID 26 (E): CA 55.392 55.392 56.856 -1.464 RESID 26 (E): CB 29.303 29.303 31.546 -2.243 RESID 27 (G): N 109.252 109.252 109.536 -0.284 RESID 27 (G): C 173.366 173.366 173.643 -0.277 RESID 27 (G): CA 44.659 44.659 44.958 -0.299 RESID 27 (G): H 8.425 8.425 8.220 0.205 RESID 28 (G): N 106.555 106.555 106.928 -0.373 RESID 28 (G): C 172.508 172.508 174.172 -1.664 RESID 28 (G): CA 43.733 43.733 44.189 -0.456 RESID 28 (G): H 7.939 7.939 7.767 0.172 RESID 29 (K): N 120.690 120.690 117.301 3.389 RESID 29 (K): HA 4.640 4.640 4.627 0.013 RESID 29 (K): C 177.163 177.163 177.084 0.079 RESID 29 (K): CA 58.066 58.066 57.018 1.048 RESID 29 (K): CB 33.892 33.892 33.588 0.304 RESID 29 (K): H 10.041 10.041 8.211 1.830 RESID 30 (E): N 121.716 121.716 120.592 1.124 RESID 30 (E): HA 4.217 4.217 4.462 -0.245 RESID 30 (E): C 173.549 173.549 173.651 -0.102 RESID 30 (E): CA 56.010 56.010 55.117 0.893 RESID 30 (E): CB 32.345 32.345 31.848 0.497 RESID 30 (E): H 8.921 8.921 7.928 0.993 RESID 31 (V): N 124.290 124.290 122.277 2.013 RESID 31 (V): HA 4.465 4.465 4.625 -0.160 RESID 31 (V): C 173.517 173.517 174.077 -0.560 RESID 31 (V): CA 61.509 61.509 60.304 1.205 RESID 31 (V): CB 35.184 35.184 33.935 1.249 RESID 31 (V): H 7.643 7.643 7.957 -0.314 RESID 32 (F): N 124.288 124.288 123.834 0.454 RESID 32 (F): HA 5.579 5.579 5.621 -0.042 RESID 32 (F): C 174.810 174.810 174.500 0.310 RESID 32 (F): CA 55.239 55.239 55.858 -0.619 RESID 32 (F): CB 44.416 44.416 43.860 0.556 RESID 32 (F): H 8.907 8.907 8.796 0.111 RESID 33 (I): N 116.983 116.983 119.664 -2.681 RESID 33 (I): HA 5.442 5.442 5.158 0.284 RESID 33 (I): C 173.651 173.651 173.726 -0.075 RESID 33 (I): CA 59.494 59.494 59.712 -0.218 RESID 33 (I): CB 43.358 43.358 41.946 1.412 RESID 33 (I): H 9.335 9.335 8.927 0.408 RESID 34 (S): N 117.312 117.312 120.995 -3.683 RESID 34 (S): HA 4.461 4.461 4.631 -0.170 RESID 34 (S): C 170.874 170.874 172.117 -1.243 RESID 34 (S): CA 57.403 57.403 57.632 -0.229 RESID 34 (S): CB 66.630 66.630 66.084 0.546 RESID 34 (S): H 8.524 8.524 8.275 0.249 RESID 35 (G): N 107.585 107.585 108.768 -1.183 RESID 35 (G): C 171.975 171.975 172.250 -0.275 RESID 35 (G): CA 45.359 45.359 43.823 1.536 RESID 35 (G): H 7.079 7.079 6.872 0.207 RESID 36 (S): N 114.672 114.672 116.783 -2.111 RESID 36 (S): HA 3.499 3.499 4.253 -0.754 RESID 36 (S): C 177.350 177.350 176.686 0.664 RESID 36 (S): CA 60.910 60.910 60.292 0.618 RESID 36 (S): CB 62.439 62.439 63.490 -1.051 RESID 36 (S): H 8.875 8.875 8.004 0.871 RESID 37 (F): N 118.700 118.700 117.992 0.708 RESID 37 (F): HA 4.476 4.476 4.487 -0.011 RESID 37 (F): C 175.122 175.122 175.968 -0.846 RESID 37 (F): CA 56.991 56.991 58.484 -1.493 RESID 37 (F): CB 38.121 38.121 38.226 -0.105 RESID 37 (F): H 6.555 6.555 7.508 -0.953 RESID 38 (N): N 120.200 120.200 117.168 3.032 RESID 38 (N): HA 4.989 4.989 4.814 0.175 RESID 38 (N): C 176.279 176.279 174.287 1.992 RESID 38 (N): CA 51.275 51.275 51.615 -0.340 RESID 38 (N): CB 37.258 37.258 38.666 -1.407 RESID 38 (N): H 6.515 6.515 6.993 -0.478 RESID 39 (N): N 117.638 117.638 117.654 -0.016 RESID 39 (N): HA 4.354 4.354 4.416 -0.062 RESID 39 (N): C 173.003 173.003 174.965 -1.962 RESID 39 (N): CA 54.843 54.843 54.843 -0.000 RESID 39 (N): CB 37.196 37.196 37.558 -0.362 RESID 39 (N): H 7.890 7.890 7.453 0.437 RESID 40 (W): N 114.019 114.019 114.423 -0.404 RESID 40 (W): HA 4.188 4.188 4.156 0.032 RESID 40 (W): C 177.846 177.846 176.711 1.135 RESID 40 (W): CA 57.367 57.367 58.109 -0.742 RESID 40 (W): CB 24.803 24.803 26.526 -1.723 RESID 40 (W): H 8.359 8.359 7.676 0.683 RESID 41 (S): N 114.771 114.771 114.810 -0.039 RESID 41 (S): HA 4.101 4.101 4.357 -0.256 RESID 41 (S): C 174.912 174.912 175.229 -0.317 RESID 41 (S): CA 61.121 61.121 61.140 -0.019 RESID 41 (S): CB 64.278 64.278 63.671 0.607 RESID 41 (S): H 7.723 7.723 7.931 -0.208 RESID 42 (T): N 110.598 110.598 113.031 -2.433 RESID 42 (T): HA 4.619 4.619 4.418 0.201 RESID 42 (T): C 173.710 173.710 173.576 0.134 RESID 42 (T): CA 59.875 59.875 60.326 -0.451 RESID 42 (T): CB 71.080 71.080 71.149 -0.069 RESID 42 (T): H 7.033 7.033 7.841 -0.808 RESID 43 (K): HA 4.798 4.798 4.730 0.068 RESID 43 (K): CA 55.182 55.182 54.822 0.360 RESID 43 (K): CB 33.180 33.180 32.685 0.495 RESID 44 (I): N 128.159 128.159 125.369 2.790 RESID 44 (I): HA 4.665 4.665 4.218 0.447 RESID 44 (I): CA 58.649 58.649 59.884 -1.235 RESID 44 (I): CB 40.546 40.546 38.801 1.745 RESID 44 (I): H 9.723 9.723 8.331 1.392 RESID 45 (P): HA 4.326 4.326 4.649 -0.323 RESID 45 (P): C 176.008 176.008 176.160 -0.152 RESID 45 (P): CA 63.150 63.150 62.469 0.681 RESID 45 (P): CB 32.071 32.071 32.289 -0.218 RESID 46 (L): N 122.618 122.618 125.534 -2.916 RESID 46 (L): HA 4.524 4.524 4.396 0.128 RESID 46 (L): CA 55.779 55.779 54.287 1.492 RESID 46 (L): CB 42.887 42.887 42.702 0.185 RESID 46 (L): H 8.210 8.210 8.356 -0.146 RESID 47 (I): N 119.997 119.997 126.769 -6.772 RESID 47 (I): HA 4.386 4.386 3.993 0.393 RESID 47 (I): C 175.817 175.817 176.271 -0.454 RESID 47 (I): CA 59.462 59.462 61.334 -1.872 RESID 47 (I): CB 39.566 39.566 37.281 2.285 RESID 47 (I): H 8.719 8.719 7.987 0.732 RESID 48 (K): N 127.735 127.735 128.907 -1.172 RESID 48 (K): HA 3.938 3.938 3.960 -0.022 RESID 48 (K): C 176.291 176.291 175.484 0.807 RESID 48 (K): CA 56.688 56.688 56.189 0.499 RESID 48 (K): CB 32.749 32.749 32.733 0.016 RESID 48 (K): H 8.656 8.656 8.452 0.204 RESID 49 (S): N 122.161 122.161 120.019 2.142 RESID 49 (S): HA 4.395 4.395 4.464 -0.069 RESID 49 (S): C 173.923 173.923 174.766 -0.843 RESID 49 (S): CA 56.646 56.646 56.482 0.164 RESID 49 (S): CB 63.123 63.123 64.430 -1.307 RESID 49 (S): H 8.629 8.629 8.314 0.315 RESID 50 (H): HA 4.065 4.065 4.430 -0.365 RESID 50 (H): CA 58.070 58.070 58.230 -0.160 RESID 50 (H): CB 27.571 27.571 30.137 -2.566 RESID 51 (N): HA 4.731 4.731 4.672 0.059 RESID 51 (N): CA 53.837 53.837 54.001 -0.164 RESID 51 (N): CB 39.159 39.159 40.080 -0.921 RESID 52 (D): N 119.232 119.232 115.934 3.298 RESID 52 (D): HA 4.982 4.982 4.617 0.365 RESID 52 (D): C 174.161 174.161 174.668 -0.507 RESID 52 (D): CA 53.613 53.613 53.523 0.090 RESID 52 (D): CB 43.595 43.595 43.039 0.556 RESID 52 (D): H 8.011 8.011 7.645 0.366 RESID 53 (F): N 118.122 118.122 119.122 -1.000 RESID 53 (F): HA 5.186 5.186 4.718 0.468 RESID 53 (F): C 175.296 175.296 175.715 -0.419 RESID 53 (F): CA 57.446 57.446 59.222 -1.776 RESID 53 (F): CB 41.963 41.963 40.050 1.913 RESID 53 (F): H 8.516 8.516 8.209 0.307 RESID 54 (V): N 118.602 118.602 114.205 4.397 RESID 54 (V): HA 5.337 5.337 5.541 -0.204 RESID 54 (V): CA 60.386 60.386 59.487 0.899 RESID 54 (V): CB 36.684 36.684 36.397 0.287 RESID 54 (V): H 9.350 9.350 9.003 0.347 RESID 55 (A): HA 4.728 4.728 4.877 -0.149 RESID 55 (A): C 174.798 174.798 175.580 -0.782 RESID 55 (A): CA 50.792 50.792 51.021 -0.229 RESID 55 (A): CB 21.382 21.382 22.512 -1.131 RESID 56 (I): N 121.147 121.147 125.663 -4.516 RESID 56 (I): HA 4.543 4.543 4.339 0.204 RESID 56 (I): C 175.528 175.528 175.557 -0.029 RESID 56 (I): CA 60.901 60.901 60.800 0.101 RESID 56 (I): CB 38.343 38.343 37.280 1.063 RESID 56 (I): H 8.218 8.218 8.581 -0.363 RESID 57 (L): N 127.262 127.262 127.569 -0.307 RESID 57 (L): HA 4.529 4.529 4.314 0.215 RESID 57 (L): C 175.136 175.136 176.199 -1.063 RESID 57 (L): CA 52.714 52.714 54.016 -1.302 RESID 57 (L): CB 45.291 45.291 42.774 2.517 RESID 57 (L): H 8.808 8.808 8.634 0.174 RESID 58 (D): N 124.321 124.321 119.078 5.243 RESID 58 (D): HA 4.650 4.650 4.715 -0.065 RESID 58 (D): C 174.919 174.919 174.479 0.440 RESID 58 (D): CA 52.987 52.987 53.031 -0.044 RESID 58 (D): CB 39.673 39.673 40.381 -0.708 RESID 58 (D): H 8.593 8.593 8.228 0.365 RESID 59 (L): N 123.969 123.969 122.581 1.388 RESID 59 (L): HA 4.572 4.572 4.653 -0.081 RESID 59 (L): C 175.046 175.046 175.085 -0.039 RESID 59 (L): CA 50.964 50.964 50.814 0.150 RESID 59 (L): CB 42.953 42.953 42.125 0.828 RESID 59 (L): H 7.685 7.685 7.519 0.166 RESID 60 (P): HA 4.628 4.628 4.332 0.296 RESID 60 (P): C 175.565 175.565 176.023 -0.458 RESID 60 (P): CA 61.577 61.577 64.401 -2.824 RESID 60 (P): CB 32.705 32.705 32.709 -0.004 RESID 61 (E): N 119.228 119.228 118.402 0.826 RESID 61 (E): HA 3.887 3.887 4.434 -0.547 RESID 61 (E): C 176.144 176.144 174.675 1.469 RESID 61 (E): CA 57.488 57.488 56.437 1.051 RESID 61 (E): CB 30.276 30.276 30.429 -0.153 RESID 61 (E): H 8.507 8.507 7.974 0.533 RESID 62 (G): N 111.560 111.560 114.576 -3.016 RESID 62 (G): C 171.300 171.300 171.956 -0.656 RESID 62 (G): CA 43.532 43.532 45.757 -2.225 RESID 62 (G): H 8.831 8.831 8.186 0.645 RESID 63 (E): N 119.060 119.060 122.955 -3.895 RESID 63 (E): HA 4.857 4.857 4.772 0.085 RESID 63 (E): C 175.572 175.572 174.687 0.885 RESID 63 (E): CA 54.917 54.917 55.181 -0.264 RESID 63 (E): CB 31.372 31.372 31.971 -0.599 RESID 63 (E): H 8.015 8.015 8.232 -0.217 RESID 64 (H): N 121.537 121.537 122.679 -1.142 RESID 64 (H): HA 4.852 4.852 4.940 -0.088 RESID 64 (H): C 174.629 174.629 173.571 1.058 RESID 64 (H): CA 55.046 55.046 54.859 0.187 RESID 64 (H): CB 34.139 34.139 33.773 0.366 RESID 64 (H): H 8.832 8.832 9.532 -0.700 RESID 65 (Q): N 121.618 121.618 119.792 1.826 RESID 65 (Q): HA 5.705 5.705 5.104 0.601 RESID 65 (Q): C 176.317 176.317 175.974 0.343 RESID 65 (Q): CA 53.957 53.957 55.827 -1.870 RESID 65 (Q): CB 32.362 32.362 31.817 0.545 RESID 65 (Q): H 8.684 8.684 8.899 -0.215 RESID 66 (Y): N 116.465 116.465 116.404 0.061 RESID 66 (Y): HA 5.317 5.317 4.923 0.394 RESID 66 (Y): C 171.716 171.716 172.920 -1.204 RESID 66 (Y): CA 56.868 56.868 56.681 0.187 RESID 66 (Y): CB 41.007 41.007 40.939 0.068 RESID 66 (Y): H 8.943 8.943 9.336 -0.394 RESID 67 (K): N 119.934 119.934 116.868 3.066 RESID 67 (K): HA 4.524 4.524 5.033 -0.509 RESID 67 (K): C 173.050 173.050 174.688 -1.638 RESID 67 (K): CA 57.695 57.695 54.196 3.499 RESID 67 (K): CB 36.637 36.637 37.939 -1.302 RESID 67 (K): H 9.087 9.087 8.170 0.917 RESID 68 (F): N 120.459 120.459 118.476 1.983 RESID 68 (F): HA 5.512 5.512 4.980 0.532 RESID 68 (F): C 173.807 173.807 174.997 -1.190 RESID 68 (F): CA 57.137 57.137 56.583 0.554 RESID 68 (F): CB 40.781 40.781 42.057 -1.276 RESID 68 (F): H 7.962 7.962 8.226 -0.264 RESID 69 (F): N 125.179 125.179 123.331 1.848 RESID 69 (F): HA 4.716 4.716 5.167 -0.451 RESID 69 (F): C 174.473 174.473 173.545 0.928 RESID 69 (F): CA 56.297 56.297 56.285 0.012 RESID 69 (F): CB 40.746 40.746 42.042 -1.296 RESID 69 (F): H 8.836 8.836 8.515 0.321 RESID 70 (V): N 127.072 127.072 126.416 0.656 RESID 70 (V): HA 4.389 4.389 4.773 -0.384 RESID 70 (V): C 175.646 175.646 175.579 0.067 RESID 70 (V): CA 60.703 60.703 60.566 0.137 RESID 70 (V): CB 33.685 33.685 34.573 -0.888 RESID 70 (V): H 8.750 8.750 7.849 0.901 RESID 71 (D): N 129.004 129.004 127.469 1.535 RESID 71 (D): HA 4.281 4.281 4.204 0.077 RESID 71 (D): C 176.141 176.141 176.217 -0.076 RESID 71 (D): CA 55.751 55.751 55.340 0.411 RESID 71 (D): CB 39.670 39.670 38.433 1.237 RESID 71 (D): H 8.968 8.968 8.762 0.206 RESID 72 (G): N 100.892 100.892 103.790 -2.898 RESID 72 (G): C 173.156 173.156 173.329 -0.173 RESID 72 (G): CA 45.467 45.467 45.317 0.150 RESID 72 (G): H 7.532 7.532 8.302 -0.770 RESID 73 (Q): N 117.670 117.670 116.731 0.939 RESID 73 (Q): HA 4.521 4.521 4.371 0.150 RESID 73 (Q): C 174.015 174.015 174.169 -0.154 RESID 73 (Q): CA 53.315 53.315 53.444 -0.129 RESID 73 (Q): CB 31.897 31.897 32.462 -0.565 RESID 73 (Q): H 6.972 6.972 7.123 -0.151 RESID 74 (W): N 124.138 124.138 120.468 3.670 RESID 74 (W): HA 5.693 5.693 5.160 0.533 RESID 74 (W): C 177.147 177.147 176.882 0.265 RESID 74 (W): CA 57.020 57.020 56.332 0.688 RESID 74 (W): CB 30.432 30.432 30.506 -0.075 RESID 74 (W): H 8.989 8.989 8.406 0.583 RESID 75 (V): N 123.056 123.056 119.460 3.596 RESID 75 (V): HA 4.940 4.940 4.907 0.033 RESID 75 (V): C 172.513 172.513 174.840 -2.327 RESID 75 (V): CA 61.024 61.024 59.672 1.352 RESID 75 (V): CB 36.364 36.364 35.981 0.383 RESID 75 (V): H 9.824 9.824 8.428 1.396 RESID 76 (H): N 120.174 120.174 120.504 -0.330 RESID 76 (H): HA 5.581 5.581 5.251 0.330 RESID 76 (H): C 173.141 173.141 174.269 -1.128 RESID 76 (H): CA 54.214 54.214 53.746 0.468 RESID 76 (H): CB 32.942 32.942 32.641 0.301 RESID 76 (H): H 7.732 7.732 8.575 -0.843 RESID 77 (D): N 121.468 121.468 119.771 1.697 RESID 77 (D): HA 5.148 5.148 4.904 0.244 RESID 77 (D): C 177.178 177.178 175.509 1.669 RESID 77 (D): CA 50.586 50.586 50.842 -0.256 RESID 77 (D): CB 42.265 42.265 41.771 0.494 RESID 77 (D): H 10.724 10.724 8.572 2.152 RESID 78 (P): HA 4.561 4.561 4.497 0.064 RESID 78 (P): C 177.474 177.474 177.159 0.315 RESID 78 (P): CA 64.070 64.070 64.118 -0.048 RESID 78 (P): CB 32.341 32.341 32.285 0.056 RESID 79 (S): N 116.156 116.156 114.154 2.002 RESID 79 (S): HA 4.516 4.516 4.520 -0.004 RESID 79 (S): C 173.815 173.815 174.976 -1.161 RESID 79 (S): CA 59.325 59.325 59.252 0.073 RESID 79 (S): CB 63.859 63.859 63.518 0.341 RESID 79 (S): H 8.891 8.891 8.223 0.668 RESID 80 (E): N 122.460 122.460 120.233 2.227 RESID 80 (E): HA 5.007 5.007 4.677 0.330 RESID 80 (E): CA 53.408 53.408 53.289 0.119 RESID 80 (E): CB 30.595 30.595 30.603 -0.008 RESID 80 (E): H 7.367 7.367 7.808 -0.441 RESID 81 (P): HA 4.481 4.481 4.540 -0.059 RESID 81 (P): C 177.067 177.067 175.673 1.394 RESID 81 (P): CA 63.751 63.751 62.983 0.768 RESID 81 (P): CB 32.526 32.526 32.078 0.448 RESID 82 (V): N 114.124 114.124 118.966 -4.842 RESID 82 (V): HA 5.595 5.595 5.010 0.585 RESID 82 (V): C 175.730 175.730 174.957 0.773 RESID 82 (V): CA 58.539 58.539 58.492 0.047 RESID 82 (V): CB 36.666 36.666 34.506 2.160 RESID 82 (V): H 8.192 8.192 8.076 0.116 RESID 83 (V): N 117.870 117.870 119.894 -2.024 RESID 83 (V): HA 4.441 4.441 4.814 -0.373 RESID 83 (V): C 172.570 172.570 174.577 -2.007 RESID 83 (V): CA 59.813 59.813 59.552 0.261 RESID 83 (V): CB 35.576 35.576 34.827 0.749 RESID 83 (V): H 8.911 8.911 8.660 0.251 RESID 84 (T): N 120.137 120.137 116.365 3.772 RESID 84 (T): HA 4.783 4.783 4.730 0.053 RESID 84 (T): C 175.257 175.257 174.426 0.831 RESID 84 (T): CA 61.934 61.934 61.477 0.457 RESID 84 (T): CB 68.748 68.748 69.718 -0.970 RESID 84 (T): H 8.228 8.228 8.092 0.136 RESID 85 (S): N 125.178 125.178 120.344 4.834 RESID 85 (S): HA 4.552 4.552 4.450 0.102 RESID 85 (S): C 176.875 176.875 176.424 0.451 RESID 85 (S): CA 57.286 57.286 57.594 -0.308 RESID 85 (S): CB 66.744 66.744 63.951 2.793 RESID 85 (S): H 9.641 9.641 8.205 1.436 RESID 86 (Q): N 121.080 121.080 121.140 -0.060 RESID 86 (Q): HA 4.113 4.113 4.113 -0.000 RESID 86 (Q): C 176.393 176.393 176.260 0.133 RESID 86 (Q): CA 58.290 58.290 58.257 0.033 RESID 86 (Q): CB 28.443 28.443 28.219 0.224 RESID 86 (Q): H 9.379 9.379 8.865 0.514 RESID 87 (L): N 117.582 117.582 118.134 -0.552 RESID 87 (L): HA 4.290 4.290 4.378 -0.088 RESID 87 (L): C 175.023 175.023 177.417 -2.394 RESID 87 (L): CA 54.320 54.320 54.718 -0.398 RESID 87 (L): CB 44.277 44.277 41.801 2.476 RESID 87 (L): H 7.352 7.352 7.720 -0.368 RESID 88 (G): N 106.852 106.852 105.825 1.027 RESID 88 (G): C 174.437 174.437 173.731 0.706 RESID 88 (G): CA 44.892 44.892 45.032 -0.140 RESID 88 (G): H 7.942 7.942 7.703 0.239 RESID 89 (T): N 109.212 109.212 112.606 -3.394 RESID 89 (T): HA 4.520 4.520 4.477 0.043 RESID 89 (T): C 172.232 172.232 174.493 -2.261 RESID 89 (T): CA 58.639 58.639 60.535 -1.896 RESID 89 (T): CB 70.922 70.922 69.707 1.215 RESID 89 (T): H 7.086 7.086 7.538 -0.452 RESID 90 (I): N 121.192 121.192 125.882 -4.690 RESID 90 (I): HA 4.346 4.346 4.449 -0.103 RESID 90 (I): CA 60.578 60.578 60.812 -0.234 RESID 90 (I): CB 38.022 38.022 36.925 1.097 RESID 90 (I): H 8.529 8.529 8.505 0.024 RESID 91 (N): N 123.832 123.832 124.221 -0.389 RESID 91 (N): HA 5.331 5.331 5.001 0.330 RESID 91 (N): C 175.606 175.606 173.671 1.935 RESID 91 (N): CA 50.679 50.679 51.613 -0.934 RESID 91 (N): CB 42.029 42.029 42.723 -0.694 RESID 91 (N): H 8.813 8.813 8.898 -0.085 RESID 92 (N): N 114.977 114.977 117.118 -2.141 RESID 92 (N): HA 5.730 5.730 5.161 0.569 RESID 92 (N): C 173.714 173.714 173.201 0.513 RESID 92 (N): CA 54.557 54.557 52.854 1.703 RESID 92 (N): CB 42.275 42.275 41.238 1.037 RESID 92 (N): H 8.693 8.693 8.438 0.255 RESID 93 (L): N 120.049 120.049 123.954 -3.905 RESID 93 (L): HA 5.339 5.339 4.978 0.361 RESID 93 (L): C 175.937 175.937 175.012 0.925 RESID 93 (L): CA 53.394 53.394 54.253 -0.859 RESID 93 (L): CB 47.237 47.237 45.250 1.987 RESID 93 (L): H 7.589 7.589 8.244 -0.655 RESID 94 (I): N 124.644 124.644 126.778 -2.134 RESID 94 (I): HA 4.893 4.893 4.556 0.337 RESID 94 (I): C 172.070 172.070 173.709 -1.639 RESID 94 (I): CA 59.250 59.250 59.884 -0.634 RESID 94 (I): CB 42.095 42.095 42.163 -0.068 RESID 94 (I): H 9.266 9.266 9.320 -0.054 RESID 95 (H): N 126.857 126.857 126.341 0.516 RESID 95 (H): HA 5.137 5.137 5.180 -0.043 RESID 95 (H): C 174.569 174.569 174.362 0.207 RESID 95 (H): CA 54.357 54.357 54.321 0.036 RESID 95 (H): CB 31.183 31.183 32.679 -1.496 RESID 95 (H): H 8.704 8.704 8.436 0.268 RESID 96 (V): N 128.553 128.553 123.046 5.507 RESID 96 (V): HA 4.149 4.149 4.316 -0.167 RESID 96 (V): C 175.533 175.533 175.040 0.493 RESID 96 (V): CA 62.493 62.493 60.703 1.790 RESID 96 (V): CB 32.371 32.371 33.651 -1.280 RESID 96 (V): H 9.101 9.101 9.007 0.094 RESID 97 (K): N 128.639 128.639 124.893 3.746 RESID 97 (K): HA 4.581 4.581 4.482 0.099 RESID 97 (K): C 176.045 176.045 175.165 0.880 RESID 97 (K): CA 55.149 55.149 54.027 1.122 RESID 97 (K): CB 34.664 34.664 35.128 -0.464 RESID 97 (K): H 8.715 8.715 8.329 0.386 RESID 98 (K): N 122.779 122.779 123.951 -1.172 RESID 98 (K): HA 4.150 4.150 4.219 -0.069 RESID 98 (K): C 176.953 176.953 178.000 -1.047 RESID 98 (K): CA 57.297 57.297 56.727 0.570 RESID 98 (K): CB 32.857 32.857 32.267 0.590 RESID 98 (K): H 8.736 8.736 8.675 0.061 RESID 99 (S): N 116.779 116.779 120.931 -4.152 RESID 99 (S): HA 4.378 4.378 4.275 0.103 RESID 99 (S): C 174.365 174.365 175.569 -1.204 RESID 99 (S): CA 58.599 58.599 61.297 -2.698 RESID 99 (S): CB 63.763 63.763 63.253 0.510 RESID 99 (S): H 8.394 8.394 8.686 -0.292 RESID 100 (D): N 122.456 122.456 122.518 -0.062 RESID 100 (D): HA 4.542 4.542 4.664 -0.122 RESID 100 (D): C 175.829 175.829 177.514 -1.685 RESID 100 (D): CA 54.888 54.888 57.821 -2.933 RESID 100 (D): CB 40.971 40.971 40.898 0.073 RESID 100 (D): H 8.289 8.289 8.436 -0.147 RESID 101 (F): N 118.610 118.610 118.978 -0.368 RESID 101 (F): HA 4.605 4.605 4.339 0.266 RESID 101 (F): C 175.336 175.336 176.164 -0.828 RESID 101 (F): CA 57.475 57.475 60.213 -2.738 RESID 101 (F): CB 39.632 39.632 39.497 0.135 RESID 101 (F): H 7.920 7.920 8.097 -0.177 RESID 102 (E): N 122.036 122.036 117.380 4.656 RESID 102 (E): HA 4.210 4.210 4.453 -0.243 RESID 102 (E): CA 56.356 56.356 57.717 -1.361 RESID 102 (E): CB 30.629 30.629 31.000 -0.371 RESID 102 (E): H 8.133 8.133 8.043 0.090 RESID 103 (V): N 120.634 120.634 121.507 -0.873 RESID 103 (V): HA 4.050 4.050 4.109 -0.059 RESID 103 (V): CA 61.837 61.837 61.677 0.160 RESID 103 (V): CB 33.191 33.191 30.437 2.754 RESID 103 (V): H 7.929 7.929 7.950 -0.021 RESID 104 (F): N 124.373 124.373 125.296 -0.923 RESID 104 (F): HA 4.727 4.727 4.671 0.056 RESID 104 (F): C 174.547 174.547 175.397 -0.850 RESID 104 (F): CA 57.194 57.194 57.839 -0.645 RESID 104 (F): CB 39.987 39.987 39.632 0.355 RESID 104 (F): H 8.343 8.343 8.251 0.092 N HA C CA CB H RESID 3 (M): -1.518 -0.729 0.153 0.082 -2.121 -0.594 RESID 4 (G): 0.650 ----- 0.785 0.592 ----- 0.040 RESID 5 (I): -1.368 -0.137 1.361 -0.039 -1.255 -0.147 RESID 6 (R): -0.275 -0.199 1.004 0.064 -1.158 0.075 RESID 7 (N): 1.741 -0.235 ----- 1.020 -0.989 -0.060 RESID 8 (S): 1.869 -0.297 0.205 1.640 -0.497 -0.033 RESID 9 (D): 2.157 -0.085 -0.360 -0.448 0.065 -0.105 RESID 10 (S): 1.495 0.332 0.995 0.575 1.523 -0.351 RESID 11 (V): -0.003 0.069 -0.554 -1.105 -0.052 0.155 RESID 12 (K): 1.718 ----- ----- 0.069 0.570 -0.117 RESID 13 (P): ----- -0.047 0.837 0.362 -0.025 ----- RESID 14 (T): -2.911 0.103 0.321 -1.429 0.721 -0.034 RESID 15 (Q): 0.179 -0.134 0.168 0.767 -0.389 0.143 RESID 16 (Q): 3.819 -0.041 -0.698 -0.030 0.344 -0.114 RESID 17 (A): 2.681 0.201 -0.847 -0.504 1.080 0.494 RESID 18 (R): -3.629 0.361 -0.862 -0.767 1.012 0.112 RESID 19 (P): ----- 0.095 -0.080 0.506 -0.149 ----- RESID 20 (T): 2.555 -0.206 -0.726 1.589 0.475 1.082 RESID 21 (V): -0.380 -0.284 0.751 1.778 -1.072 0.016 RESID 22 (I): 1.564 -0.175 -0.583 -0.472 -0.993 0.096 RESID 23 (R): -1.249 0.536 -0.933 -1.052 1.768 0.012 RESID 24 (W): -5.204 0.087 3.393 -0.353 -0.226 -0.066 RESID 25 (S): 1.734 0.470 ----- 1.501 0.425 0.935 RESID 26 (E): ----- 0.002 0.168 -1.464 -2.243 ----- RESID 27 (G): -0.284 ----- -0.277 -0.299 ----- 0.205 RESID 28 (G): -0.373 ----- -1.664 -0.456 ----- 0.172 RESID 29 (K): 3.389 0.013 0.079 1.048 0.304 1.830 RESID 30 (E): 1.124 -0.245 -0.102 0.893 0.497 0.993 RESID 31 (V): 2.013 -0.160 -0.560 1.205 1.249 -0.314 RESID 32 (F): 0.454 -0.042 0.310 -0.619 0.556 0.111 RESID 33 (I): -2.681 0.284 -0.075 -0.218 1.412 0.408 RESID 34 (S): -3.683 -0.170 -1.243 -0.229 0.546 0.249 RESID 35 (G): -1.183 ----- -0.275 1.536 ----- 0.207 RESID 36 (S): -2.111 -0.754 0.664 0.618 -1.051 0.871 RESID 37 (F): 0.708 -0.011 -0.846 -1.493 -0.105 -0.953 RESID 38 (N): 3.032 0.175 1.992 -0.340 -1.407 -0.478 RESID 39 (N): -0.016 -0.062 -1.962 -0.000 -0.362 0.437 RESID 40 (W): -0.404 0.032 1.135 -0.742 -1.723 0.683 RESID 41 (S): -0.039 -0.256 -0.317 -0.019 0.607 -0.208 RESID 42 (T): -2.433 0.201 0.134 -0.451 -0.069 -0.808 RESID 43 (K): ----- 0.068 ----- 0.360 0.495 ----- RESID 44 (I): 2.790 0.447 ----- -1.235 1.745 1.392 RESID 45 (P): ----- -0.323 -0.152 0.681 -0.218 ----- RESID 46 (L): -2.916 0.128 ----- 1.492 0.185 -0.146 RESID 47 (I): -6.772 0.393 -0.454 -1.872 2.285 0.732 RESID 48 (K): -1.172 -0.022 0.807 0.499 0.016 0.204 RESID 49 (S): 2.142 -0.069 -0.843 0.164 -1.307 0.315 RESID 50 (H): ----- -0.365 ----- -0.160 -2.566 ----- RESID 51 (N): ----- 0.059 ----- -0.164 -0.921 ----- RESID 52 (D): 3.298 0.365 -0.507 0.090 0.556 0.366 RESID 53 (F): -1.000 0.468 -0.419 -1.776 1.913 0.307 RESID 54 (V): 4.397 -0.204 ----- 0.899 0.287 0.347 RESID 55 (A): ----- -0.149 -0.782 -0.229 -1.131 ----- RESID 56 (I): -4.516 0.204 -0.029 0.101 1.063 -0.363 RESID 57 (L): -0.307 0.215 -1.063 -1.302 2.517 0.174 RESID 58 (D): 5.243 -0.065 0.440 -0.044 -0.708 0.365 RESID 59 (L): 1.388 -0.081 -0.039 0.150 0.828 0.166 RESID 60 (P): ----- 0.296 -0.458 -2.824 -0.004 ----- RESID 61 (E): 0.826 -0.547 1.469 1.051 -0.153 0.533 RESID 62 (G): -3.016 ----- -0.656 -2.225 ----- 0.645 RESID 63 (E): -3.895 0.085 0.885 -0.264 -0.599 -0.217 RESID 64 (H): -1.142 -0.088 1.058 0.187 0.366 -0.700 RESID 65 (Q): 1.826 0.601 0.343 -1.870 0.545 -0.215 RESID 66 (Y): 0.061 0.394 -1.204 0.187 0.068 -0.394 RESID 67 (K): 3.066 -0.509 -1.638 3.499 -1.302 0.917 RESID 68 (F): 1.983 0.532 -1.190 0.554 -1.276 -0.264 RESID 69 (F): 1.848 -0.451 0.928 0.012 -1.296 0.321 RESID 70 (V): 0.656 -0.384 0.067 0.137 -0.888 0.901 RESID 71 (D): 1.535 0.077 -0.076 0.411 1.237 0.206 RESID 72 (G): -2.898 ----- -0.173 0.150 ----- -0.770 RESID 73 (Q): 0.939 0.150 -0.154 -0.129 -0.565 -0.151 RESID 74 (W): 3.670 0.533 0.265 0.688 -0.075 0.583 RESID 75 (V): 3.596 0.033 -2.327 1.352 0.383 1.396 RESID 76 (H): -0.330 0.330 -1.128 0.468 0.301 -0.843 RESID 77 (D): 1.697 0.244 1.669 -0.256 0.494 2.152 RESID 78 (P): ----- 0.064 0.315 -0.048 0.056 ----- RESID 79 (S): 2.002 -0.004 -1.161 0.073 0.341 0.668 RESID 80 (E): 2.227 0.330 ----- 0.119 -0.008 -0.441 RESID 81 (P): ----- -0.059 1.394 0.768 0.448 ----- RESID 82 (V): -4.842 0.585 0.773 0.047 2.160 0.116 RESID 83 (V): -2.024 -0.373 -2.007 0.261 0.749 0.251 RESID 84 (T): 3.772 0.053 0.831 0.457 -0.970 0.136 RESID 85 (S): 4.834 0.102 0.451 -0.308 2.793 1.436 RESID 86 (Q): -0.060 -0.000 0.133 0.033 0.224 0.514 RESID 87 (L): -0.552 -0.088 -2.394 -0.398 2.476 -0.368 RESID 88 (G): 1.027 ----- 0.706 -0.140 ----- 0.239 RESID 89 (T): -3.394 0.043 -2.261 -1.896 1.215 -0.452 RESID 90 (I): -4.690 -0.103 ----- -0.234 1.097 0.024 RESID 91 (N): -0.389 0.330 1.935 -0.934 -0.694 -0.085 RESID 92 (N): -2.141 0.569 0.513 1.703 1.037 0.255 RESID 93 (L): -3.905 0.361 0.925 -0.859 1.987 -0.655 RESID 94 (I): -2.134 0.337 -1.639 -0.634 -0.068 -0.054 RESID 95 (H): 0.516 -0.043 0.207 0.036 -1.496 0.268 RESID 96 (V): 5.507 -0.167 0.493 1.790 -1.280 0.094 RESID 97 (K): 3.746 0.099 0.880 1.122 -0.464 0.386 RESID 98 (K): -1.172 -0.069 -1.047 0.570 0.590 0.061 RESID 99 (S): -4.152 0.103 -1.204 -2.698 0.510 -0.292 RESID 100 (D): -0.062 -0.122 -1.685 -2.933 0.073 -0.147 RESID 101 (F): -0.368 0.266 -0.828 -2.738 0.135 -0.177 RESID 102 (E): 4.656 -0.243 ----- -1.361 -0.371 0.090 RESID 103 (V): -0.873 -0.059 ----- 0.160 2.754 -0.021 RESID 104 (F): -0.923 0.056 -0.850 -0.645 0.355 0.092 DATA CS_STAT_INFO N RMS: 2.701 ppm Count: 92 Average Difference: -0.062 +/- 2.715 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 108 Average Difference: 0.003 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 1.048 ppm Count: 90 Average Difference: 0.091 +/- 1.050 ppm DATA CS_STAT_INFO CA RMS: 1.076 ppm Count: 103 Average Difference: 0.055 +/- 1.080 ppm DATA CS_STAT_INFO CB RMS: 1.120 ppm Count: 96 Average Difference: -0.121 +/- 1.119 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 92 Average Difference: -0.138 +/- 0.602 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): N 116.886 116.886 124.685 -7.799 RESID 2 (A): HA 4.355 4.355 4.838 -0.483 RESID 2 (A): C 177.706 177.706 176.426 1.280 RESID 2 (A): CA 52.606 52.606 52.618 -0.012 RESID 2 (A): CB 19.392 19.392 18.853 0.539 RESID 2 (A): H 7.160 7.160 7.987 -0.827 RESID 3 (M): N 119.671 119.671 119.594 0.077 RESID 3 (M): HA 4.477 4.477 5.051 -0.574 RESID 3 (M): C 176.670 176.670 176.078 0.592 RESID 3 (M): CA 55.587 55.587 54.809 0.778 RESID 3 (M): CB 32.898 32.898 34.919 -2.022 RESID 3 (M): H 8.525 8.525 8.268 0.257 RESID 4 (G): N 110.196 110.196 109.598 0.598 RESID 4 (G): C 173.834 173.834 172.373 1.461 RESID 4 (G): CA 45.322 45.322 45.274 0.048 RESID 4 (G): H 8.395 8.395 8.713 -0.318 RESID 5 (I): N 120.204 120.204 116.371 3.833 RESID 5 (I): HA 4.185 4.185 4.585 -0.400 RESID 5 (I): C 176.241 176.241 174.778 1.463 RESID 5 (I): CA 61.105 61.105 59.153 1.952 RESID 5 (I): CB 38.877 38.877 41.401 -2.524 RESID 5 (I): H 7.986 7.986 8.202 -0.216 RESID 6 (R): N 125.289 125.289 124.365 0.924 RESID 6 (R): HA 4.371 4.371 4.535 -0.164 RESID 6 (R): C 175.963 175.963 174.894 1.069 RESID 6 (R): CA 55.901 55.901 56.183 -0.282 RESID 6 (R): CB 30.913 30.913 29.506 1.407 RESID 6 (R): H 8.464 8.464 8.507 -0.043 RESID 7 (N): N 120.955 120.955 120.641 0.314 RESID 7 (N): HA 4.702 4.702 4.722 -0.020 RESID 7 (N): CA 53.489 53.489 53.211 0.279 RESID 7 (N): CB 38.921 38.921 39.936 -1.015 RESID 7 (N): H 8.552 8.552 7.979 0.573 RESID 8 (S): N 116.049 116.049 114.725 1.324 RESID 8 (S): HA 4.418 4.418 4.255 0.163 RESID 8 (S): C 174.411 174.411 172.579 1.832 RESID 8 (S): CA 58.729 58.729 59.347 -0.618 RESID 8 (S): CB 63.748 63.748 62.689 1.059 RESID 8 (S): H 8.369 8.369 8.538 -0.169 RESID 9 (D): N 122.115 122.115 119.123 2.992 RESID 9 (D): HA 4.631 4.631 4.764 -0.133 RESID 9 (D): C 176.309 176.309 175.152 1.157 RESID 9 (D): CA 54.633 54.633 53.491 1.142 RESID 9 (D): CB 41.099 41.099 41.795 -0.696 RESID 9 (D): H 8.336 8.336 8.129 0.207 RESID 10 (S): N 115.473 115.473 117.769 -2.296 RESID 10 (S): HA 4.427 4.427 4.567 -0.141 RESID 10 (S): C 174.344 174.344 173.474 0.870 RESID 10 (S): CA 58.568 58.568 57.524 1.044 RESID 10 (S): CB 63.894 63.894 65.438 -1.544 RESID 10 (S): H 8.140 8.140 8.549 -0.409 RESID 11 (V): N 121.765 121.765 122.319 -0.554 RESID 11 (V): HA 4.111 4.111 4.164 -0.053 RESID 11 (V): C 175.840 175.840 174.963 0.877 RESID 11 (V): CA 62.225 62.225 62.512 -0.287 RESID 11 (V): CB 32.578 32.578 32.324 0.254 RESID 11 (V): H 8.044 8.044 8.396 -0.352 RESID 12 (K): N 126.665 126.665 126.236 0.429 RESID 12 (K): CA 54.152 54.152 53.770 0.382 RESID 12 (K): CB 32.576 32.576 32.383 0.193 RESID 12 (K): H 8.357 8.357 8.138 0.219 RESID 13 (P): HA 4.487 4.487 4.572 -0.085 RESID 13 (P): C 177.048 177.048 176.309 0.739 RESID 13 (P): CA 63.143 63.143 62.567 0.576 RESID 13 (P): CB 32.185 32.185 32.038 0.147 RESID 14 (T): N 114.592 114.592 111.128 3.464 RESID 14 (T): HA 4.280 4.280 4.076 0.204 RESID 14 (T): C 174.490 174.490 174.368 0.122 RESID 14 (T): CA 62.033 62.033 63.027 -0.994 RESID 14 (T): CB 69.818 69.818 69.115 0.703 RESID 14 (T): H 8.235 8.235 8.173 0.062 RESID 15 (Q): N 122.606 122.606 120.146 2.460 RESID 15 (Q): HA 4.370 4.370 4.499 -0.129 RESID 15 (Q): C 175.455 175.455 175.386 0.069 RESID 15 (Q): CA 55.624 55.624 54.698 0.926 RESID 15 (Q): CB 29.713 29.713 30.345 -0.632 RESID 15 (Q): H 8.382 8.382 8.490 -0.108 RESID 16 (Q): N 122.140 122.140 118.155 3.985 RESID 16 (Q): HA 4.287 4.287 4.286 0.001 RESID 16 (Q): C 175.106 175.106 176.042 -0.936 RESID 16 (Q): CA 55.628 55.628 56.186 -0.558 RESID 16 (Q): CB 29.783 29.783 29.018 0.765 RESID 16 (Q): H 8.454 8.454 8.433 0.021 RESID 17 (A): N 125.456 125.456 124.141 1.315 RESID 17 (A): HA 4.323 4.323 4.133 0.190 RESID 17 (A): C 176.727 176.727 177.618 -0.891 RESID 17 (A): CA 51.835 51.835 52.086 -0.251 RESID 17 (A): CB 19.883 19.883 18.689 1.194 RESID 17 (A): H 8.330 8.330 7.670 0.660 RESID 18 (R): N 122.051 122.051 125.900 -3.849 RESID 18 (R): HA 4.648 4.648 4.279 0.369 RESID 18 (R): C 174.137 174.137 175.000 -0.863 RESID 18 (R): CA 53.331 53.331 54.388 -1.057 RESID 18 (R): CB 30.829 30.829 29.673 1.156 RESID 18 (R): H 8.547 8.547 8.526 0.021 RESID 19 (P): HA 4.612 4.612 4.446 0.166 RESID 19 (P): C 176.168 176.168 176.285 -0.117 RESID 19 (P): CA 63.182 63.182 62.531 0.651 RESID 19 (P): CB 32.172 32.172 32.497 -0.325 RESID 20 (T): N 121.618 121.618 117.197 4.421 RESID 20 (T): HA 4.236 4.236 4.498 -0.262 RESID 20 (T): C 172.353 172.353 173.177 -0.824 RESID 20 (T): CA 63.190 63.190 61.687 1.503 RESID 20 (T): CB 71.081 71.081 71.221 -0.140 RESID 20 (T): H 9.060 9.060 8.072 0.988 RESID 21 (V): N 127.181 127.181 128.815 -1.634 RESID 21 (V): HA 4.594 4.594 4.759 -0.165 RESID 21 (V): C 175.430 175.430 174.831 0.599 RESID 21 (V): CA 61.641 61.641 60.901 0.740 RESID 21 (V): CB 32.330 32.330 33.182 -0.852 RESID 21 (V): H 8.549 8.549 8.541 0.008 RESID 22 (I): N 130.361 130.361 129.402 0.959 RESID 22 (I): HA 4.301 4.301 4.462 -0.161 RESID 22 (I): C 173.845 173.845 174.629 -0.784 RESID 22 (I): CA 59.654 59.654 60.271 -0.617 RESID 22 (I): CB 39.797 39.797 39.940 -0.143 RESID 22 (I): H 8.901 8.901 8.943 -0.042 RESID 23 (R): N 125.867 125.867 127.431 -1.564 RESID 23 (R): HA 5.490 5.490 4.910 0.580 RESID 23 (R): C 174.214 174.214 175.138 -0.924 RESID 23 (R): CA 54.176 54.176 55.284 -1.108 RESID 23 (R): CB 34.569 34.569 32.864 1.705 RESID 23 (R): H 8.679 8.679 8.703 -0.024 RESID 24 (W): N 123.202 123.202 127.302 -4.100 RESID 24 (W): HA 4.817 4.817 4.621 0.196 RESID 24 (W): C 177.268 177.268 173.749 3.519 RESID 24 (W): CA 55.975 55.975 56.029 -0.054 RESID 24 (W): CB 32.275 32.275 32.011 0.264 RESID 24 (W): H 9.130 9.130 9.156 -0.026 RESID 25 (S): N 123.632 123.632 120.506 3.126 RESID 25 (S): HA 4.844 4.844 4.345 0.499 RESID 25 (S): CA 58.551 58.551 57.079 1.472 RESID 25 (S): CB 64.237 64.237 64.087 0.150 RESID 25 (S): H 8.828 8.828 7.875 0.953 RESID 26 (E): HA 4.157 4.157 4.151 0.006 RESID 26 (E): C 175.937 175.937 175.833 0.104 RESID 26 (E): CA 55.392 55.392 56.877 -1.485 RESID 26 (E): CB 29.303 29.303 30.800 -1.497 RESID 27 (G): N 109.252 109.252 107.629 1.623 RESID 27 (G): C 173.366 173.366 174.619 -1.253 RESID 27 (G): CA 44.659 44.659 45.188 -0.529 RESID 27 (G): H 8.425 8.425 8.567 -0.142 RESID 28 (G): N 106.555 106.555 106.877 -0.322 RESID 28 (G): C 172.508 172.508 174.149 -1.641 RESID 28 (G): CA 43.733 43.733 44.418 -0.685 RESID 28 (G): H 7.939 7.939 8.160 -0.221 RESID 29 (K): N 120.690 120.690 119.951 0.739 RESID 29 (K): HA 4.640 4.640 4.372 0.268 RESID 29 (K): C 177.163 177.163 176.705 0.458 RESID 29 (K): CA 58.066 58.066 57.947 0.119 RESID 29 (K): CB 33.892 33.892 33.077 0.815 RESID 29 (K): H 10.041 10.041 8.622 1.419 RESID 30 (E): N 121.716 121.716 119.617 2.099 RESID 30 (E): HA 4.217 4.217 4.343 -0.126 RESID 30 (E): C 173.549 173.549 174.096 -0.547 RESID 30 (E): CA 56.010 56.010 55.587 0.423 RESID 30 (E): CB 32.345 32.345 30.532 1.813 RESID 30 (E): H 8.921 8.921 8.222 0.699 RESID 31 (V): N 124.290 124.290 122.179 2.111 RESID 31 (V): HA 4.465 4.465 4.731 -0.266 RESID 31 (V): C 173.517 173.517 174.379 -0.862 RESID 31 (V): CA 61.509 61.509 60.273 1.236 RESID 31 (V): CB 35.184 35.184 33.774 1.410 RESID 31 (V): H 7.643 7.643 8.037 -0.394 RESID 32 (F): N 124.288 124.288 123.467 0.821 RESID 32 (F): HA 5.579 5.579 5.588 -0.009 RESID 32 (F): C 174.810 174.810 174.431 0.379 RESID 32 (F): CA 55.239 55.239 56.171 -0.932 RESID 32 (F): CB 44.416 44.416 43.807 0.609 RESID 32 (F): H 8.907 8.907 8.715 0.192 RESID 33 (I): N 116.983 116.983 119.847 -2.864 RESID 33 (I): HA 5.442 5.442 5.166 0.276 RESID 33 (I): C 173.651 173.651 173.755 -0.104 RESID 33 (I): CA 59.494 59.494 59.880 -0.387 RESID 33 (I): CB 43.358 43.358 41.776 1.581 RESID 33 (I): H 9.335 9.335 8.820 0.515 RESID 34 (S): N 117.312 117.312 121.417 -4.105 RESID 34 (S): HA 4.461 4.461 4.627 -0.166 RESID 34 (S): C 170.874 170.874 171.960 -1.086 RESID 34 (S): CA 57.403 57.403 57.388 0.015 RESID 34 (S): CB 66.630 66.630 66.099 0.531 RESID 34 (S): H 8.524 8.524 8.323 0.201 RESID 35 (G): N 107.585 107.585 108.160 -0.575 RESID 35 (G): C 171.975 171.975 172.202 -0.227 RESID 35 (G): CA 45.359 45.359 43.876 1.483 RESID 35 (G): H 7.079 7.079 7.058 0.021 RESID 36 (S): N 114.672 114.672 116.904 -2.232 RESID 36 (S): HA 3.499 3.499 4.315 -0.816 RESID 36 (S): C 177.350 177.350 176.557 0.793 RESID 36 (S): CA 60.910 60.910 60.474 0.436 RESID 36 (S): CB 62.439 62.439 63.477 -1.038 RESID 36 (S): H 8.875 8.875 8.055 0.820 RESID 37 (F): N 118.700 118.700 117.172 1.528 RESID 37 (F): HA 4.476 4.476 4.457 0.019 RESID 37 (F): C 175.122 175.122 175.700 -0.578 RESID 37 (F): CA 56.991 56.991 58.405 -1.414 RESID 37 (F): CB 38.121 38.121 38.175 -0.054 RESID 37 (F): H 6.555 6.555 7.241 -0.686 RESID 38 (N): N 120.200 120.200 116.549 3.651 RESID 38 (N): HA 4.989 4.989 4.792 0.197 RESID 38 (N): C 176.279 176.279 174.538 1.741 RESID 38 (N): CA 51.275 51.275 51.865 -0.590 RESID 38 (N): CB 37.258 37.258 39.690 -2.432 RESID 38 (N): H 6.515 6.515 6.972 -0.457 RESID 39 (N): N 117.638 117.638 117.228 0.410 RESID 39 (N): HA 4.354 4.354 4.454 -0.100 RESID 39 (N): C 173.003 173.003 174.942 -1.939 RESID 39 (N): CA 54.843 54.843 54.746 0.097 RESID 39 (N): CB 37.196 37.196 37.484 -0.288 RESID 39 (N): H 7.890 7.890 7.378 0.512 RESID 40 (W): N 114.019 114.019 115.379 -1.360 RESID 40 (W): HA 4.188 4.188 4.192 -0.004 RESID 40 (W): C 177.846 177.846 175.994 1.852 RESID 40 (W): CA 57.367 57.367 57.979 -0.612 RESID 40 (W): CB 24.803 24.803 26.186 -1.383 RESID 40 (W): H 8.359 8.359 7.788 0.571 RESID 41 (S): N 114.771 114.771 113.979 0.792 RESID 41 (S): HA 4.101 4.101 4.421 -0.320 RESID 41 (S): C 174.912 174.912 174.977 -0.065 RESID 41 (S): CA 61.121 61.121 61.040 0.081 RESID 41 (S): CB 64.278 64.278 64.244 0.034 RESID 41 (S): H 7.723 7.723 8.094 -0.371 RESID 42 (T): N 110.598 110.598 114.391 -3.793 RESID 42 (T): HA 4.619 4.619 4.509 0.110 RESID 42 (T): C 173.710 173.710 173.140 0.570 RESID 42 (T): CA 59.875 59.875 60.577 -0.702 RESID 42 (T): CB 71.080 71.080 70.022 1.058 RESID 42 (T): H 7.033 7.033 8.081 -1.048 RESID 43 (K): HA 4.798 4.798 4.698 0.100 RESID 43 (K): CA 55.182 55.182 54.782 0.400 RESID 43 (K): CB 33.180 33.180 32.819 0.360 RESID 44 (I): N 128.159 128.159 125.690 2.469 RESID 44 (I): HA 4.665 4.665 4.372 0.293 RESID 44 (I): CA 58.649 58.649 59.635 -0.986 RESID 44 (I): CB 40.546 40.546 38.697 1.849 RESID 44 (I): H 9.723 9.723 8.245 1.478 RESID 45 (P): HA 4.326 4.326 4.707 -0.381 RESID 45 (P): C 176.008 176.008 176.241 -0.233 RESID 45 (P): CA 63.150 63.150 62.409 0.741 RESID 45 (P): CB 32.071 32.071 32.273 -0.202 RESID 46 (L): N 122.618 122.618 125.725 -3.107 RESID 46 (L): HA 4.524 4.524 4.369 0.155 RESID 46 (L): CA 55.779 55.779 54.275 1.504 RESID 46 (L): CB 42.887 42.887 42.638 0.249 RESID 46 (L): H 8.210 8.210 8.189 0.021 RESID 47 (I): N 119.997 119.997 125.663 -5.666 RESID 47 (I): HA 4.386 4.386 3.975 0.411 RESID 47 (I): C 175.817 175.817 176.084 -0.267 RESID 47 (I): CA 59.462 59.462 61.072 -1.610 RESID 47 (I): CB 39.566 39.566 37.202 2.364 RESID 47 (I): H 8.719 8.719 8.119 0.600 RESID 48 (K): N 127.735 127.735 128.908 -1.173 RESID 48 (K): HA 3.938 3.938 3.877 0.061 RESID 48 (K): C 176.291 176.291 175.533 0.758 RESID 48 (K): CA 56.688 56.688 56.376 0.312 RESID 48 (K): CB 32.749 32.749 32.373 0.376 RESID 48 (K): H 8.656 8.656 8.419 0.237 RESID 49 (S): N 122.161 122.161 119.888 2.273 RESID 49 (S): HA 4.395 4.395 4.448 -0.053 RESID 49 (S): C 173.923 173.923 174.855 -0.932 RESID 49 (S): CA 56.646 56.646 57.099 -0.453 RESID 49 (S): CB 63.123 63.123 64.278 -1.155 RESID 49 (S): H 8.629 8.629 8.383 0.246 RESID 50 (H): HA 4.065 4.065 4.438 -0.373 RESID 50 (H): CA 58.070 58.070 58.512 -0.442 RESID 50 (H): CB 27.571 27.571 30.060 -2.489 RESID 51 (N): HA 4.731 4.731 4.690 0.041 RESID 51 (N): CA 53.837 53.837 53.940 -0.103 RESID 51 (N): CB 39.159 39.159 40.014 -0.855 RESID 52 (D): N 119.232 119.232 115.649 3.583 RESID 52 (D): HA 4.982 4.982 4.619 0.363 RESID 52 (D): C 174.161 174.161 174.739 -0.578 RESID 52 (D): CA 53.613 53.613 53.511 0.102 RESID 52 (D): CB 43.595 43.595 43.157 0.438 RESID 52 (D): H 8.011 8.011 7.626 0.385 RESID 53 (F): N 118.122 118.122 118.904 -0.782 RESID 53 (F): HA 5.186 5.186 4.670 0.516 RESID 53 (F): C 175.296 175.296 175.809 -0.513 RESID 53 (F): CA 57.446 57.446 59.347 -1.901 RESID 53 (F): CB 41.963 41.963 40.174 1.789 RESID 53 (F): H 8.516 8.516 8.202 0.314 RESID 54 (V): N 118.602 118.602 114.990 3.612 RESID 54 (V): HA 5.337 5.337 5.320 0.017 RESID 54 (V): CA 60.386 60.386 60.363 0.023 RESID 54 (V): CB 36.684 36.684 36.121 0.562 RESID 54 (V): H 9.350 9.350 8.929 0.421 RESID 55 (A): HA 4.728 4.728 4.927 -0.199 RESID 55 (A): C 174.798 174.798 175.622 -0.824 RESID 55 (A): CA 50.792 50.792 50.839 -0.047 RESID 55 (A): CB 21.382 21.382 22.237 -0.855 RESID 56 (I): N 121.147 121.147 124.389 -3.242 RESID 56 (I): HA 4.543 4.543 4.119 0.424 RESID 56 (I): C 175.528 175.528 175.583 -0.055 RESID 56 (I): CA 60.901 60.901 60.930 -0.029 RESID 56 (I): CB 38.343 38.343 37.513 0.830 RESID 56 (I): H 8.218 8.218 8.559 -0.341 RESID 57 (L): N 127.262 127.262 128.497 -1.235 RESID 57 (L): HA 4.529 4.529 4.439 0.090 RESID 57 (L): C 175.136 175.136 176.318 -1.182 RESID 57 (L): CA 52.714 52.714 53.747 -1.033 RESID 57 (L): CB 45.291 45.291 43.630 1.661 RESID 57 (L): H 8.808 8.808 8.704 0.104 RESID 58 (D): N 124.321 124.321 120.895 3.426 RESID 58 (D): HA 4.650 4.650 4.829 -0.179 RESID 58 (D): C 174.919 174.919 174.513 0.406 RESID 58 (D): CA 52.987 52.987 53.794 -0.807 RESID 58 (D): CB 39.673 39.673 41.282 -1.609 RESID 58 (D): H 8.593 8.593 8.224 0.369 RESID 59 (L): N 123.969 123.969 122.815 1.154 RESID 59 (L): HA 4.572 4.572 4.726 -0.154 RESID 59 (L): C 175.046 175.046 174.838 0.208 RESID 59 (L): CA 50.964 50.964 50.715 0.249 RESID 59 (L): CB 42.953 42.953 42.739 0.214 RESID 59 (L): H 7.685 7.685 7.521 0.164 RESID 60 (P): HA 4.628 4.628 4.295 0.333 RESID 60 (P): C 175.565 175.565 176.205 -0.640 RESID 60 (P): CA 61.577 61.577 64.337 -2.760 RESID 60 (P): CB 32.705 32.705 32.568 0.137 RESID 61 (E): N 119.228 119.228 118.241 0.987 RESID 61 (E): HA 3.887 3.887 4.378 -0.491 RESID 61 (E): C 176.144 176.144 175.257 0.887 RESID 61 (E): CA 57.488 57.488 56.341 1.147 RESID 61 (E): CB 30.276 30.276 31.420 -1.144 RESID 61 (E): H 8.507 8.507 8.076 0.431 RESID 62 (G): N 111.560 111.560 114.735 -3.175 RESID 62 (G): C 171.300 171.300 172.297 -0.997 RESID 62 (G): CA 43.532 43.532 45.477 -1.946 RESID 62 (G): H 8.831 8.831 8.600 0.231 RESID 63 (E): N 119.060 119.060 123.102 -4.042 RESID 63 (E): HA 4.857 4.857 4.909 -0.052 RESID 63 (E): C 175.572 175.572 174.532 1.040 RESID 63 (E): CA 54.917 54.917 55.075 -0.158 RESID 63 (E): CB 31.372 31.372 32.022 -0.650 RESID 63 (E): H 8.015 8.015 8.096 -0.081 RESID 64 (H): N 121.537 121.537 122.197 -0.660 RESID 64 (H): HA 4.852 4.852 4.950 -0.098 RESID 64 (H): C 174.629 174.629 173.590 1.039 RESID 64 (H): CA 55.046 55.046 54.828 0.218 RESID 64 (H): CB 34.139 34.139 33.868 0.271 RESID 64 (H): H 8.832 8.832 9.626 -0.794 RESID 65 (Q): N 121.618 121.618 119.441 2.177 RESID 65 (Q): HA 5.705 5.705 5.171 0.534 RESID 65 (Q): C 176.317 176.317 176.018 0.299 RESID 65 (Q): CA 53.957 53.957 55.514 -1.557 RESID 65 (Q): CB 32.362 32.362 31.863 0.499 RESID 65 (Q): H 8.684 8.684 8.911 -0.227 RESID 66 (Y): N 116.465 116.465 116.087 0.378 RESID 66 (Y): HA 5.317 5.317 5.038 0.279 RESID 66 (Y): C 171.716 171.716 172.778 -1.062 RESID 66 (Y): CA 56.868 56.868 56.544 0.324 RESID 66 (Y): CB 41.007 41.007 41.036 -0.029 RESID 66 (Y): H 8.943 8.943 9.454 -0.511 RESID 67 (K): N 119.934 119.934 117.887 2.047 RESID 67 (K): HA 4.524 4.524 4.965 -0.441 RESID 67 (K): C 173.050 173.050 174.373 -1.323 RESID 67 (K): CA 57.695 57.695 54.299 3.396 RESID 67 (K): CB 36.637 36.637 37.329 -0.692 RESID 67 (K): H 9.087 9.087 8.222 0.865 RESID 68 (F): N 120.459 120.459 118.069 2.390 RESID 68 (F): HA 5.512 5.512 5.077 0.435 RESID 68 (F): C 173.807 173.807 174.804 -0.997 RESID 68 (F): CA 57.137 57.137 56.125 1.012 RESID 68 (F): CB 40.781 40.781 42.223 -1.442 RESID 68 (F): H 7.962 7.962 8.197 -0.235 RESID 69 (F): N 125.179 125.179 123.388 1.791 RESID 69 (F): HA 4.716 4.716 5.123 -0.407 RESID 69 (F): C 174.473 174.473 173.632 0.841 RESID 69 (F): CA 56.297 56.297 56.210 0.087 RESID 69 (F): CB 40.746 40.746 41.950 -1.204 RESID 69 (F): H 8.836 8.836 8.561 0.275 RESID 70 (V): N 127.072 127.072 126.350 0.722 RESID 70 (V): HA 4.389 4.389 4.717 -0.328 RESID 70 (V): C 175.646 175.646 175.606 0.040 RESID 70 (V): CA 60.703 60.703 60.467 0.236 RESID 70 (V): CB 33.685 33.685 34.464 -0.779 RESID 70 (V): H 8.750 8.750 7.883 0.867 RESID 71 (D): N 129.004 129.004 126.893 2.111 RESID 71 (D): HA 4.281 4.281 4.181 0.100 RESID 71 (D): C 176.141 176.141 176.123 0.018 RESID 71 (D): CA 55.751 55.751 55.185 0.566 RESID 71 (D): CB 39.670 39.670 40.109 -0.439 RESID 71 (D): H 8.968 8.968 8.505 0.463 RESID 72 (G): N 100.892 100.892 104.370 -3.478 RESID 72 (G): C 173.156 173.156 173.454 -0.298 RESID 72 (G): CA 45.467 45.467 45.295 0.172 RESID 72 (G): H 7.532 7.532 8.268 -0.736 RESID 73 (Q): N 117.670 117.670 116.804 0.866 RESID 73 (Q): HA 4.521 4.521 4.385 0.136 RESID 73 (Q): C 174.015 174.015 174.208 -0.193 RESID 73 (Q): CA 53.315 53.315 53.532 -0.217 RESID 73 (Q): CB 31.897 31.897 32.408 -0.511 RESID 73 (Q): H 6.972 6.972 7.147 -0.175 RESID 74 (W): N 124.138 124.138 121.021 3.117 RESID 74 (W): HA 5.693 5.693 5.132 0.561 RESID 74 (W): C 177.147 177.147 176.798 0.349 RESID 74 (W): CA 57.020 57.020 56.340 0.680 RESID 74 (W): CB 30.432 30.432 30.819 -0.387 RESID 74 (W): H 8.989 8.989 8.408 0.581 RESID 75 (V): N 123.056 123.056 120.915 2.141 RESID 75 (V): HA 4.940 4.940 4.815 0.125 RESID 75 (V): C 172.513 172.513 174.102 -1.589 RESID 75 (V): CA 61.024 61.024 59.718 1.306 RESID 75 (V): CB 36.364 36.364 35.275 1.089 RESID 75 (V): H 9.824 9.824 8.412 1.412 RESID 76 (H): N 120.174 120.174 118.905 1.269 RESID 76 (H): HA 5.581 5.581 5.169 0.412 RESID 76 (H): C 173.141 173.141 173.835 -0.694 RESID 76 (H): CA 54.214 54.214 53.531 0.683 RESID 76 (H): CB 32.942 32.942 32.857 0.085 RESID 76 (H): H 7.732 7.732 8.602 -0.870 RESID 77 (D): N 121.468 121.468 119.649 1.819 RESID 77 (D): HA 5.148 5.148 5.024 0.124 RESID 77 (D): C 177.178 177.178 175.412 1.766 RESID 77 (D): CA 50.586 50.586 50.784 -0.198 RESID 77 (D): CB 42.265 42.265 42.022 0.243 RESID 77 (D): H 10.724 10.724 8.594 2.130 RESID 78 (P): HA 4.561 4.561 4.506 0.055 RESID 78 (P): C 177.474 177.474 177.020 0.454 RESID 78 (P): CA 64.070 64.070 64.091 -0.021 RESID 78 (P): CB 32.341 32.341 32.385 -0.044 RESID 79 (S): N 116.156 116.156 113.186 2.970 RESID 79 (S): HA 4.516 4.516 4.518 -0.002 RESID 79 (S): C 173.815 173.815 174.433 -0.618 RESID 79 (S): CA 59.325 59.325 59.340 -0.015 RESID 79 (S): CB 63.859 63.859 63.465 0.394 RESID 79 (S): H 8.891 8.891 8.258 0.633 RESID 80 (E): N 122.460 122.460 120.229 2.231 RESID 80 (E): HA 5.007 5.007 4.770 0.237 RESID 80 (E): CA 53.408 53.408 53.188 0.221 RESID 80 (E): CB 30.595 30.595 30.019 0.576 RESID 80 (E): H 7.367 7.367 7.561 -0.194 RESID 81 (P): HA 4.481 4.481 4.586 -0.105 RESID 81 (P): C 177.067 177.067 176.153 0.914 RESID 81 (P): CA 63.751 63.751 63.066 0.685 RESID 81 (P): CB 32.526 32.526 32.480 0.046 RESID 82 (V): N 114.124 114.124 118.215 -4.091 RESID 82 (V): HA 5.595 5.595 5.028 0.567 RESID 82 (V): C 175.730 175.730 174.792 0.938 RESID 82 (V): CA 58.539 58.539 59.067 -0.528 RESID 82 (V): CB 36.666 36.666 35.019 1.647 RESID 82 (V): H 8.192 8.192 8.085 0.107 RESID 83 (V): N 117.870 117.870 119.881 -2.011 RESID 83 (V): HA 4.441 4.441 4.725 -0.284 RESID 83 (V): C 172.570 172.570 174.608 -2.038 RESID 83 (V): CA 59.813 59.813 58.849 0.964 RESID 83 (V): CB 35.576 35.576 35.108 0.468 RESID 83 (V): H 8.911 8.911 8.748 0.163 RESID 84 (T): N 120.137 120.137 116.802 3.335 RESID 84 (T): HA 4.783 4.783 4.712 0.071 RESID 84 (T): C 175.257 175.257 174.384 0.873 RESID 84 (T): CA 61.934 61.934 61.371 0.563 RESID 84 (T): CB 68.748 68.748 68.492 0.257 RESID 84 (T): H 8.228 8.228 8.079 0.149 RESID 85 (S): N 125.178 125.178 121.147 4.031 RESID 85 (S): HA 4.552 4.552 4.222 0.330 RESID 85 (S): C 176.875 176.875 176.295 0.580 RESID 85 (S): CA 57.286 57.286 58.001 -0.715 RESID 85 (S): CB 66.744 66.744 64.407 2.337 RESID 85 (S): H 9.641 9.641 8.690 0.951 RESID 86 (Q): N 121.080 121.080 121.785 -0.705 RESID 86 (Q): HA 4.113 4.113 4.153 -0.040 RESID 86 (Q): C 176.393 176.393 176.565 -0.172 RESID 86 (Q): CA 58.290 58.290 58.191 0.099 RESID 86 (Q): CB 28.443 28.443 28.002 0.441 RESID 86 (Q): H 9.379 9.379 8.749 0.630 RESID 87 (L): N 117.582 117.582 116.680 0.902 RESID 87 (L): HA 4.290 4.290 4.463 -0.173 RESID 87 (L): C 175.023 175.023 177.304 -2.281 RESID 87 (L): CA 54.320 54.320 54.678 -0.358 RESID 87 (L): CB 44.277 44.277 42.345 1.932 RESID 87 (L): H 7.352 7.352 7.984 -0.632 RESID 88 (G): N 106.852 106.852 107.768 -0.916 RESID 88 (G): C 174.437 174.437 173.926 0.511 RESID 88 (G): CA 44.892 44.892 44.859 0.033 RESID 88 (G): H 7.942 7.942 7.875 0.067 RESID 89 (T): N 109.212 109.212 113.225 -4.013 RESID 89 (T): HA 4.520 4.520 4.522 -0.002 RESID 89 (T): C 172.232 172.232 174.521 -2.289 RESID 89 (T): CA 58.639 58.639 59.871 -1.232 RESID 89 (T): CB 70.922 70.922 70.372 0.550 RESID 89 (T): H 7.086 7.086 7.421 -0.335 RESID 90 (I): N 121.192 121.192 126.154 -4.962 RESID 90 (I): HA 4.346 4.346 4.618 -0.272 RESID 90 (I): CA 60.578 60.578 60.026 0.552 RESID 90 (I): CB 38.022 38.022 36.021 2.001 RESID 90 (I): H 8.529 8.529 8.538 -0.009 RESID 91 (N): N 123.832 123.832 124.850 -1.018 RESID 91 (N): HA 5.331 5.331 4.982 0.349 RESID 91 (N): C 175.606 175.606 173.918 1.688 RESID 91 (N): CA 50.679 50.679 51.462 -0.783 RESID 91 (N): CB 42.029 42.029 41.449 0.580 RESID 91 (N): H 8.813 8.813 8.626 0.187 RESID 92 (N): N 114.977 114.977 116.788 -1.811 RESID 92 (N): HA 5.730 5.730 5.134 0.596 RESID 92 (N): C 173.714 173.714 173.251 0.463 RESID 92 (N): CA 54.557 54.557 52.911 1.646 RESID 92 (N): CB 42.275 42.275 41.102 1.173 RESID 92 (N): H 8.693 8.693 8.621 0.072 RESID 93 (L): N 120.049 120.049 124.082 -4.033 RESID 93 (L): HA 5.339 5.339 5.021 0.318 RESID 93 (L): C 175.937 175.937 175.091 0.846 RESID 93 (L): CA 53.394 53.394 54.228 -0.834 RESID 93 (L): CB 47.237 47.237 44.897 2.340 RESID 93 (L): H 7.589 7.589 8.436 -0.847 RESID 94 (I): N 124.644 124.644 126.408 -1.764 RESID 94 (I): HA 4.893 4.893 4.508 0.385 RESID 94 (I): C 172.070 172.070 173.611 -1.541 RESID 94 (I): CA 59.250 59.250 59.926 -0.676 RESID 94 (I): CB 42.095 42.095 42.117 -0.022 RESID 94 (I): H 9.266 9.266 9.319 -0.053 RESID 95 (H): N 126.857 126.857 125.833 1.024 RESID 95 (H): HA 5.137 5.137 5.159 -0.022 RESID 95 (H): C 174.569 174.569 174.604 -0.035 RESID 95 (H): CA 54.357 54.357 53.858 0.499 RESID 95 (H): CB 31.183 31.183 32.408 -1.226 RESID 95 (H): H 8.704 8.704 8.526 0.178 RESID 96 (V): N 128.553 128.553 123.419 5.134 RESID 96 (V): HA 4.149 4.149 4.406 -0.257 RESID 96 (V): C 175.533 175.533 175.175 0.358 RESID 96 (V): CA 62.493 62.493 61.591 0.902 RESID 96 (V): CB 32.371 32.371 33.486 -1.115 RESID 96 (V): H 9.101 9.101 8.359 0.742 RESID 97 (K): N 128.639 128.639 124.923 3.716 RESID 97 (K): HA 4.581 4.581 4.894 -0.313 RESID 97 (K): C 176.045 176.045 175.379 0.666 RESID 97 (K): CA 55.149 55.149 54.217 0.932 RESID 97 (K): CB 34.664 34.664 35.335 -0.671 RESID 97 (K): H 8.715 8.715 8.303 0.412 RESID 98 (K): N 122.779 122.779 123.169 -0.390 RESID 98 (K): HA 4.150 4.150 4.236 -0.086 RESID 98 (K): C 176.953 176.953 177.870 -0.917 RESID 98 (K): CA 57.297 57.297 57.027 0.270 RESID 98 (K): CB 32.857 32.857 32.928 -0.071 RESID 98 (K): H 8.736 8.736 8.643 0.093 RESID 99 (S): N 116.779 116.779 120.363 -3.584 RESID 99 (S): HA 4.378 4.378 4.397 -0.019 RESID 99 (S): C 174.365 174.365 174.969 -0.604 RESID 99 (S): CA 58.599 58.599 60.392 -1.793 RESID 99 (S): CB 63.763 63.763 62.906 0.857 RESID 99 (S): H 8.394 8.394 8.842 -0.448 RESID 100 (D): N 122.456 122.456 121.771 0.685 RESID 100 (D): HA 4.542 4.542 4.551 -0.009 RESID 100 (D): C 175.829 175.829 177.187 -1.358 RESID 100 (D): CA 54.888 54.888 56.432 -1.544 RESID 100 (D): CB 40.971 40.971 41.259 -0.288 RESID 100 (D): H 8.289 8.289 8.173 0.116 RESID 101 (F): N 118.610 118.610 118.959 -0.349 RESID 101 (F): HA 4.605 4.605 4.344 0.261 RESID 101 (F): C 175.336 175.336 176.090 -0.754 RESID 101 (F): CA 57.475 57.475 60.270 -2.795 RESID 101 (F): CB 39.632 39.632 39.697 -0.065 RESID 101 (F): H 7.920 7.920 7.906 0.014 RESID 102 (E): N 122.036 122.036 118.673 3.363 RESID 102 (E): HA 4.210 4.210 4.124 0.086 RESID 102 (E): CA 56.356 56.356 57.553 -1.197 RESID 102 (E): CB 30.629 30.629 29.297 1.332 RESID 102 (E): H 8.133 8.133 7.935 0.198 RESID 103 (V): N 120.634 120.634 120.635 -0.001 RESID 103 (V): HA 4.050 4.050 3.911 0.139 RESID 103 (V): CA 61.837 61.837 62.209 -0.372 RESID 103 (V): CB 33.191 33.191 32.423 0.768 RESID 103 (V): H 7.929 7.929 7.440 0.489 RESID 104 (F): N 124.373 124.373 122.214 2.159 RESID 104 (F): HA 4.727 4.727 4.514 0.213 RESID 104 (F): C 174.547 174.547 176.005 -1.458 RESID 104 (F): CA 57.194 57.194 58.277 -1.083 RESID 104 (F): CB 39.987 39.987 38.964 1.023 RESID 104 (F): H 8.343 8.343 8.225 0.118 N HA C CA CB H RESID 3 (M): 0.077 -0.574 0.592 0.778 -2.022 0.257 RESID 4 (G): 0.598 ----- 1.461 0.048 ----- -0.318 RESID 5 (I): 3.833 -0.400 1.463 1.952 -2.524 -0.216 RESID 6 (R): 0.924 -0.164 1.069 -0.282 1.407 -0.043 RESID 7 (N): 0.314 -0.020 ----- 0.279 -1.015 0.573 RESID 8 (S): 1.324 0.163 1.832 -0.618 1.059 -0.169 RESID 9 (D): 2.992 -0.133 1.157 1.142 -0.696 0.207 RESID 10 (S): -2.296 -0.141 0.870 1.044 -1.544 -0.409 RESID 11 (V): -0.554 -0.053 0.877 -0.287 0.254 -0.352 RESID 12 (K): 0.429 ----- ----- 0.382 0.193 0.219 RESID 13 (P): ----- -0.085 0.739 0.576 0.147 ----- RESID 14 (T): 3.464 0.204 0.122 -0.994 0.703 0.062 RESID 15 (Q): 2.460 -0.129 0.069 0.926 -0.632 -0.108 RESID 16 (Q): 3.985 0.001 -0.936 -0.558 0.765 0.021 RESID 17 (A): 1.315 0.190 -0.891 -0.251 1.194 0.660 RESID 18 (R): -3.849 0.369 -0.863 -1.057 1.156 0.021 RESID 19 (P): ----- 0.166 -0.117 0.651 -0.325 ----- RESID 20 (T): 4.421 -0.262 -0.824 1.503 -0.140 0.988 RESID 21 (V): -1.634 -0.165 0.599 0.740 -0.852 0.008 RESID 22 (I): 0.959 -0.161 -0.784 -0.617 -0.143 -0.042 RESID 23 (R): -1.564 0.580 -0.924 -1.108 1.705 -0.024 RESID 24 (W): -4.100 0.196 3.519 -0.054 0.264 -0.026 RESID 25 (S): 3.126 0.499 ----- 1.472 0.150 0.953 RESID 26 (E): ----- 0.006 0.104 -1.485 -1.497 ----- RESID 27 (G): 1.623 ----- -1.253 -0.529 ----- -0.142 RESID 28 (G): -0.322 ----- -1.641 -0.685 ----- -0.221 RESID 29 (K): 0.739 0.268 0.458 0.119 0.815 1.419 RESID 30 (E): 2.099 -0.126 -0.547 0.423 1.813 0.699 RESID 31 (V): 2.111 -0.266 -0.862 1.236 1.410 -0.394 RESID 32 (F): 0.821 -0.009 0.379 -0.932 0.609 0.192 RESID 33 (I): -2.864 0.276 -0.104 -0.387 1.581 0.515 RESID 34 (S): -4.105 -0.166 -1.086 0.015 0.531 0.201 RESID 35 (G): -0.575 ----- -0.227 1.483 ----- 0.021 RESID 36 (S): -2.232 -0.816 0.793 0.436 -1.038 0.820 RESID 37 (F): 1.528 0.019 -0.578 -1.414 -0.054 -0.686 RESID 38 (N): 3.651 0.197 1.741 -0.590 -2.432 -0.457 RESID 39 (N): 0.410 -0.100 -1.939 0.097 -0.288 0.512 RESID 40 (W): -1.360 -0.004 1.852 -0.612 -1.383 0.571 RESID 41 (S): 0.792 -0.320 -0.065 0.081 0.034 -0.371 RESID 42 (T): -3.793 0.110 0.570 -0.702 1.058 -1.048 RESID 43 (K): ----- 0.100 ----- 0.400 0.360 ----- RESID 44 (I): 2.469 0.293 ----- -0.986 1.849 1.478 RESID 45 (P): ----- -0.381 -0.233 0.741 -0.202 ----- RESID 46 (L): -3.107 0.155 ----- 1.504 0.249 0.021 RESID 47 (I): -5.666 0.411 -0.267 -1.610 2.364 0.600 RESID 48 (K): -1.173 0.061 0.758 0.312 0.376 0.237 RESID 49 (S): 2.273 -0.053 -0.932 -0.453 -1.155 0.246 RESID 50 (H): ----- -0.373 ----- -0.442 -2.489 ----- RESID 51 (N): ----- 0.041 ----- -0.103 -0.855 ----- RESID 52 (D): 3.583 0.363 -0.578 0.102 0.438 0.385 RESID 53 (F): -0.782 0.516 -0.513 -1.901 1.789 0.314 RESID 54 (V): 3.612 0.017 ----- 0.023 0.562 0.421 RESID 55 (A): ----- -0.199 -0.824 -0.047 -0.855 ----- RESID 56 (I): -3.242 0.424 -0.055 -0.029 0.830 -0.341 RESID 57 (L): -1.235 0.090 -1.182 -1.033 1.661 0.104 RESID 58 (D): 3.426 -0.179 0.406 -0.807 -1.609 0.369 RESID 59 (L): 1.154 -0.154 0.208 0.249 0.214 0.164 RESID 60 (P): ----- 0.333 -0.640 -2.760 0.137 ----- RESID 61 (E): 0.987 -0.491 0.887 1.147 -1.144 0.431 RESID 62 (G): -3.175 ----- -0.997 -1.946 ----- 0.231 RESID 63 (E): -4.042 -0.052 1.040 -0.158 -0.650 -0.081 RESID 64 (H): -0.660 -0.098 1.039 0.218 0.271 -0.794 RESID 65 (Q): 2.177 0.534 0.299 -1.557 0.499 -0.227 RESID 66 (Y): 0.378 0.279 -1.062 0.324 -0.029 -0.511 RESID 67 (K): 2.047 -0.441 -1.323 3.396 -0.692 0.865 RESID 68 (F): 2.390 0.435 -0.997 1.012 -1.442 -0.235 RESID 69 (F): 1.791 -0.407 0.841 0.087 -1.204 0.275 RESID 70 (V): 0.722 -0.328 0.040 0.236 -0.779 0.867 RESID 71 (D): 2.111 0.100 0.018 0.566 -0.439 0.463 RESID 72 (G): -3.478 ----- -0.298 0.172 ----- -0.736 RESID 73 (Q): 0.866 0.136 -0.193 -0.217 -0.511 -0.175 RESID 74 (W): 3.117 0.561 0.349 0.680 -0.387 0.581 RESID 75 (V): 2.141 0.125 -1.589 1.306 1.089 1.412 RESID 76 (H): 1.269 0.412 -0.694 0.683 0.085 -0.870 RESID 77 (D): 1.819 0.124 1.766 -0.198 0.243 2.130 RESID 78 (P): ----- 0.055 0.454 -0.021 -0.044 ----- RESID 79 (S): 2.970 -0.002 -0.618 -0.015 0.394 0.633 RESID 80 (E): 2.231 0.237 ----- 0.221 0.576 -0.194 RESID 81 (P): ----- -0.105 0.914 0.685 0.046 ----- RESID 82 (V): -4.091 0.567 0.938 -0.528 1.647 0.107 RESID 83 (V): -2.011 -0.284 -2.038 0.964 0.468 0.163 RESID 84 (T): 3.335 0.071 0.873 0.563 0.257 0.149 RESID 85 (S): 4.031 0.330 0.580 -0.715 2.337 0.951 RESID 86 (Q): -0.705 -0.040 -0.172 0.099 0.441 0.630 RESID 87 (L): 0.902 -0.173 -2.281 -0.358 1.932 -0.632 RESID 88 (G): -0.916 ----- 0.511 0.033 ----- 0.067 RESID 89 (T): -4.013 -0.002 -2.289 -1.232 0.550 -0.335 RESID 90 (I): -4.962 -0.272 ----- 0.552 2.001 -0.009 RESID 91 (N): -1.018 0.349 1.688 -0.783 0.580 0.187 RESID 92 (N): -1.811 0.596 0.463 1.646 1.173 0.072 RESID 93 (L): -4.033 0.318 0.846 -0.834 2.340 -0.847 RESID 94 (I): -1.764 0.385 -1.541 -0.676 -0.022 -0.053 RESID 95 (H): 1.024 -0.022 -0.035 0.499 -1.226 0.178 RESID 96 (V): 5.134 -0.257 0.358 0.902 -1.115 0.742 RESID 97 (K): 3.716 -0.313 0.666 0.932 -0.671 0.412 RESID 98 (K): -0.390 -0.086 -0.917 0.270 -0.071 0.093 RESID 99 (S): -3.584 -0.019 -0.604 -1.793 0.857 -0.448 RESID 100 (D): 0.685 -0.009 -1.358 -1.544 -0.288 0.116 RESID 101 (F): -0.349 0.261 -0.754 -2.795 -0.065 0.014 RESID 102 (E): 3.363 0.086 ----- -1.197 1.332 0.198 RESID 103 (V): -0.001 0.139 ----- -0.372 0.768 0.489 RESID 104 (F): 2.159 0.213 -1.458 -1.083 1.023 0.118 DATA CS_STAT_INFO N RMS: 2.678 ppm Count: 92 Average Difference: -0.202 +/- 2.685 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 108 Average Difference: -0.015 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 1.057 ppm Count: 90 Average Difference: 0.029 +/- 1.062 ppm DATA CS_STAT_INFO CA RMS: 0.986 ppm Count: 103 Average Difference: 0.053 +/- 0.990 ppm DATA CS_STAT_INFO CB RMS: 1.099 ppm Count: 96 Average Difference: -0.152 +/- 1.094 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 92 Average Difference: -0.147 +/- 0.547 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): N 116.886 116.886 125.631 -8.745 RESID 2 (A): HA 4.355 4.355 4.660 -0.305 RESID 2 (A): C 177.706 177.706 176.565 1.141 RESID 2 (A): CA 52.606 52.606 51.930 0.676 RESID 2 (A): CB 19.392 19.392 18.533 0.859 RESID 2 (A): H 7.160 7.160 8.268 -1.108 RESID 3 (M): N 119.671 119.671 121.444 -1.773 RESID 3 (M): HA 4.477 4.477 4.679 -0.202 RESID 3 (M): C 176.670 176.670 176.415 0.255 RESID 3 (M): CA 55.587 55.587 55.229 0.358 RESID 3 (M): CB 32.898 32.898 33.410 -0.512 RESID 3 (M): H 8.525 8.525 7.947 0.578 RESID 4 (G): N 110.196 110.196 113.321 -3.125 RESID 4 (G): C 173.834 173.834 173.451 0.383 RESID 4 (G): CA 45.322 45.322 44.572 0.750 RESID 4 (G): H 8.395 8.395 8.525 -0.130 RESID 5 (I): N 120.204 120.204 116.110 4.094 RESID 5 (I): HA 4.185 4.185 4.813 -0.628 RESID 5 (I): C 176.241 176.241 175.922 0.319 RESID 5 (I): CA 61.105 61.105 59.985 1.120 RESID 5 (I): CB 38.877 38.877 41.165 -2.288 RESID 5 (I): H 7.986 7.986 8.384 -0.398 RESID 6 (R): N 125.289 125.289 121.400 3.889 RESID 6 (R): HA 4.371 4.371 4.435 -0.064 RESID 6 (R): C 175.963 175.963 176.178 -0.215 RESID 6 (R): CA 55.901 55.901 56.784 -0.883 RESID 6 (R): CB 30.913 30.913 29.741 1.172 RESID 6 (R): H 8.464 8.464 9.008 -0.544 RESID 7 (N): N 120.955 120.955 118.901 2.054 RESID 7 (N): HA 4.702 4.702 4.549 0.153 RESID 7 (N): CA 53.489 53.489 53.252 0.236 RESID 7 (N): CB 38.921 38.921 38.108 0.812 RESID 7 (N): H 8.552 8.552 8.446 0.106 RESID 8 (S): N 116.049 116.049 114.567 1.482 RESID 8 (S): HA 4.418 4.418 4.802 -0.384 RESID 8 (S): C 174.411 174.411 173.292 1.119 RESID 8 (S): CA 58.729 58.729 57.594 1.135 RESID 8 (S): CB 63.748 63.748 65.355 -1.607 RESID 8 (S): H 8.369 8.369 7.947 0.422 RESID 9 (D): N 122.115 122.115 121.885 0.230 RESID 9 (D): HA 4.631 4.631 4.873 -0.242 RESID 9 (D): C 176.309 176.309 174.297 2.012 RESID 9 (D): CA 54.633 54.633 54.193 0.440 RESID 9 (D): CB 41.099 41.099 41.715 -0.616 RESID 9 (D): H 8.336 8.336 8.533 -0.197 RESID 10 (S): N 115.473 115.473 116.003 -0.530 RESID 10 (S): HA 4.427 4.427 4.654 -0.227 RESID 10 (S): C 174.344 174.344 172.574 1.770 RESID 10 (S): CA 58.568 58.568 57.801 0.767 RESID 10 (S): CB 63.894 63.894 65.151 -1.257 RESID 10 (S): H 8.140 8.140 8.389 -0.249 RESID 11 (V): N 121.765 121.765 122.535 -0.770 RESID 11 (V): HA 4.111 4.111 4.156 -0.045 RESID 11 (V): C 175.840 175.840 175.620 0.220 RESID 11 (V): CA 62.225 62.225 61.806 0.419 RESID 11 (V): CB 32.578 32.578 32.399 0.179 RESID 11 (V): H 8.044 8.044 8.391 -0.347 RESID 12 (K): N 126.665 126.665 128.115 -1.450 RESID 12 (K): CA 54.152 54.152 54.802 -0.650 RESID 12 (K): CB 32.576 32.576 31.641 0.935 RESID 12 (K): H 8.357 8.357 8.514 -0.157 RESID 13 (P): HA 4.487 4.487 4.523 -0.036 RESID 13 (P): C 177.048 177.048 176.266 0.782 RESID 13 (P): CA 63.143 63.143 62.601 0.542 RESID 13 (P): CB 32.185 32.185 32.096 0.089 RESID 14 (T): N 114.592 114.592 110.174 4.418 RESID 14 (T): HA 4.280 4.280 4.328 -0.048 RESID 14 (T): C 174.490 174.490 174.248 0.242 RESID 14 (T): CA 62.033 62.033 62.165 -0.132 RESID 14 (T): CB 69.818 69.818 69.317 0.502 RESID 14 (T): H 8.235 8.235 8.196 0.039 RESID 15 (Q): N 122.606 122.606 117.778 4.828 RESID 15 (Q): HA 4.370 4.370 4.462 -0.092 RESID 15 (Q): C 175.455 175.455 175.080 0.375 RESID 15 (Q): CA 55.624 55.624 55.144 0.480 RESID 15 (Q): CB 29.713 29.713 31.033 -1.320 RESID 15 (Q): H 8.382 8.382 8.316 0.066 RESID 16 (Q): N 122.140 122.140 118.415 3.725 RESID 16 (Q): HA 4.287 4.287 4.379 -0.092 RESID 16 (Q): C 175.106 175.106 176.216 -1.110 RESID 16 (Q): CA 55.628 55.628 56.012 -0.384 RESID 16 (Q): CB 29.783 29.783 29.145 0.638 RESID 16 (Q): H 8.454 8.454 8.670 -0.216 RESID 17 (A): N 125.456 125.456 124.326 1.130 RESID 17 (A): HA 4.323 4.323 4.151 0.172 RESID 17 (A): C 176.727 176.727 177.509 -0.782 RESID 17 (A): CA 51.835 51.835 52.161 -0.326 RESID 17 (A): CB 19.883 19.883 18.796 1.087 RESID 17 (A): H 8.330 8.330 7.844 0.486 RESID 18 (R): N 122.051 122.051 125.227 -3.176 RESID 18 (R): HA 4.648 4.648 4.275 0.373 RESID 18 (R): C 174.137 174.137 174.900 -0.763 RESID 18 (R): CA 53.331 53.331 54.355 -1.024 RESID 18 (R): CB 30.829 30.829 29.529 1.300 RESID 18 (R): H 8.547 8.547 8.411 0.136 RESID 19 (P): HA 4.612 4.612 4.695 -0.083 RESID 19 (P): C 176.168 176.168 176.295 -0.127 RESID 19 (P): CA 63.182 63.182 62.596 0.586 RESID 19 (P): CB 32.172 32.172 32.279 -0.107 RESID 20 (T): N 121.618 121.618 120.798 0.820 RESID 20 (T): HA 4.236 4.236 4.444 -0.208 RESID 20 (T): C 172.353 172.353 173.231 -0.878 RESID 20 (T): CA 63.190 63.190 61.403 1.787 RESID 20 (T): CB 71.081 71.081 70.322 0.759 RESID 20 (T): H 9.060 9.060 8.008 1.052 RESID 21 (V): N 127.181 127.181 128.641 -1.460 RESID 21 (V): HA 4.594 4.594 4.887 -0.293 RESID 21 (V): C 175.430 175.430 174.841 0.589 RESID 21 (V): CA 61.641 61.641 60.210 1.431 RESID 21 (V): CB 32.330 32.330 33.033 -0.703 RESID 21 (V): H 8.549 8.549 8.606 -0.057 RESID 22 (I): N 130.361 130.361 129.425 0.936 RESID 22 (I): HA 4.301 4.301 4.446 -0.145 RESID 22 (I): C 173.845 173.845 174.433 -0.588 RESID 22 (I): CA 59.654 59.654 60.256 -0.602 RESID 22 (I): CB 39.797 39.797 40.215 -0.418 RESID 22 (I): H 8.901 8.901 9.191 -0.290 RESID 23 (R): N 125.867 125.867 127.117 -1.250 RESID 23 (R): HA 5.490 5.490 5.048 0.442 RESID 23 (R): C 174.214 174.214 175.022 -0.808 RESID 23 (R): CA 54.176 54.176 55.080 -0.904 RESID 23 (R): CB 34.569 34.569 33.532 1.037 RESID 23 (R): H 8.679 8.679 8.662 0.017 RESID 24 (W): N 123.202 123.202 126.521 -3.319 RESID 24 (W): HA 4.817 4.817 4.719 0.098 RESID 24 (W): C 177.268 177.268 173.431 3.837 RESID 24 (W): CA 55.975 55.975 56.519 -0.544 RESID 24 (W): CB 32.275 32.275 32.853 -0.578 RESID 24 (W): H 9.130 9.130 9.150 -0.020 RESID 25 (S): N 123.632 123.632 122.024 1.608 RESID 25 (S): HA 4.844 4.844 4.378 0.466 RESID 25 (S): CA 58.551 58.551 57.083 1.468 RESID 25 (S): CB 64.237 64.237 63.691 0.546 RESID 25 (S): H 8.828 8.828 8.031 0.797 RESID 26 (E): HA 4.157 4.157 4.162 -0.005 RESID 26 (E): C 175.937 175.937 175.622 0.315 RESID 26 (E): CA 55.392 55.392 57.090 -1.698 RESID 26 (E): CB 29.303 29.303 31.654 -2.352 RESID 27 (G): N 109.252 109.252 109.669 -0.417 RESID 27 (G): C 173.366 173.366 173.835 -0.469 RESID 27 (G): CA 44.659 44.659 45.082 -0.423 RESID 27 (G): H 8.425 8.425 8.367 0.058 RESID 28 (G): N 106.555 106.555 106.268 0.287 RESID 28 (G): C 172.508 172.508 174.199 -1.691 RESID 28 (G): CA 43.733 43.733 44.210 -0.477 RESID 28 (G): H 7.939 7.939 7.903 0.036 RESID 29 (K): N 120.690 120.690 117.008 3.682 RESID 29 (K): HA 4.640 4.640 4.680 -0.040 RESID 29 (K): C 177.163 177.163 177.117 0.046 RESID 29 (K): CA 58.066 58.066 56.948 1.118 RESID 29 (K): CB 33.892 33.892 33.633 0.259 RESID 29 (K): H 10.041 10.041 8.270 1.771 RESID 30 (E): N 121.716 121.716 120.861 0.855 RESID 30 (E): HA 4.217 4.217 4.429 -0.212 RESID 30 (E): C 173.549 173.549 173.677 -0.128 RESID 30 (E): CA 56.010 56.010 54.953 1.057 RESID 30 (E): CB 32.345 32.345 31.796 0.549 RESID 30 (E): H 8.921 8.921 8.081 0.840 RESID 31 (V): N 124.290 124.290 122.571 1.719 RESID 31 (V): HA 4.465 4.465 4.697 -0.232 RESID 31 (V): C 173.517 173.517 174.431 -0.914 RESID 31 (V): CA 61.509 61.509 60.293 1.216 RESID 31 (V): CB 35.184 35.184 33.842 1.342 RESID 31 (V): H 7.643 7.643 7.894 -0.251 RESID 32 (F): N 124.288 124.288 123.673 0.615 RESID 32 (F): HA 5.579 5.579 5.574 0.005 RESID 32 (F): C 174.810 174.810 174.515 0.295 RESID 32 (F): CA 55.239 55.239 55.996 -0.757 RESID 32 (F): CB 44.416 44.416 43.904 0.512 RESID 32 (F): H 8.907 8.907 8.646 0.261 RESID 33 (I): N 116.983 116.983 120.271 -3.288 RESID 33 (I): HA 5.442 5.442 5.266 0.176 RESID 33 (I): C 173.651 173.651 173.561 0.090 RESID 33 (I): CA 59.494 59.494 59.569 -0.075 RESID 33 (I): CB 43.358 43.358 42.242 1.116 RESID 33 (I): H 9.335 9.335 8.838 0.497 RESID 34 (S): N 117.312 117.312 122.020 -4.708 RESID 34 (S): HA 4.461 4.461 4.915 -0.454 RESID 34 (S): C 170.874 170.874 172.153 -1.279 RESID 34 (S): CA 57.403 57.403 56.865 0.538 RESID 34 (S): CB 66.630 66.630 66.018 0.612 RESID 34 (S): H 8.524 8.524 8.505 0.019 RESID 35 (G): N 107.585 107.585 109.093 -1.508 RESID 35 (G): C 171.975 171.975 171.531 0.444 RESID 35 (G): CA 45.359 45.359 43.866 1.493 RESID 35 (G): H 7.079 7.079 8.393 -1.314 RESID 36 (S): N 114.672 114.672 116.283 -1.611 RESID 36 (S): HA 3.499 3.499 4.333 -0.834 RESID 36 (S): C 177.350 177.350 176.680 0.670 RESID 36 (S): CA 60.910 60.910 59.788 1.122 RESID 36 (S): CB 62.439 62.439 63.475 -1.036 RESID 36 (S): H 8.875 8.875 7.995 0.880 RESID 37 (F): N 118.700 118.700 117.972 0.728 RESID 37 (F): HA 4.476 4.476 4.443 0.033 RESID 37 (F): C 175.122 175.122 175.555 -0.433 RESID 37 (F): CA 56.991 56.991 58.577 -1.586 RESID 37 (F): CB 38.121 38.121 38.023 0.098 RESID 37 (F): H 6.555 6.555 7.277 -0.722 RESID 38 (N): N 120.200 120.200 117.147 3.053 RESID 38 (N): HA 4.989 4.989 4.617 0.372 RESID 38 (N): C 176.279 176.279 175.176 1.103 RESID 38 (N): CA 51.275 51.275 51.872 -0.597 RESID 38 (N): CB 37.258 37.258 39.762 -2.504 RESID 38 (N): H 6.515 6.515 6.989 -0.473 RESID 39 (N): N 117.638 117.638 118.959 -1.321 RESID 39 (N): HA 4.354 4.354 4.455 -0.101 RESID 39 (N): C 173.003 173.003 174.801 -1.798 RESID 39 (N): CA 54.843 54.843 54.916 -0.073 RESID 39 (N): CB 37.196 37.196 37.482 -0.286 RESID 39 (N): H 7.890 7.890 7.564 0.326 RESID 40 (W): N 114.019 114.019 114.490 -0.471 RESID 40 (W): HA 4.188 4.188 4.236 -0.048 RESID 40 (W): C 177.846 177.846 175.855 1.991 RESID 40 (W): CA 57.367 57.367 58.153 -0.786 RESID 40 (W): CB 24.803 24.803 25.843 -1.040 RESID 40 (W): H 8.359 8.359 8.007 0.352 RESID 41 (S): N 114.771 114.771 113.882 0.889 RESID 41 (S): HA 4.101 4.101 4.352 -0.251 RESID 41 (S): C 174.912 174.912 174.976 -0.064 RESID 41 (S): CA 61.121 61.121 60.572 0.549 RESID 41 (S): CB 64.278 64.278 63.891 0.387 RESID 41 (S): H 7.723 7.723 7.998 -0.275 RESID 42 (T): N 110.598 110.598 113.390 -2.792 RESID 42 (T): HA 4.619 4.619 4.487 0.132 RESID 42 (T): C 173.710 173.710 173.613 0.097 RESID 42 (T): CA 59.875 59.875 60.761 -0.886 RESID 42 (T): CB 71.080 71.080 70.676 0.404 RESID 42 (T): H 7.033 7.033 7.985 -0.952 RESID 43 (K): HA 4.798 4.798 4.387 0.411 RESID 43 (K): CA 55.182 55.182 56.156 -0.974 RESID 43 (K): CB 33.180 33.180 32.488 0.692 RESID 44 (I): N 128.159 128.159 126.450 1.709 RESID 44 (I): HA 4.665 4.665 4.406 0.259 RESID 44 (I): CA 58.649 58.649 59.292 -0.643 RESID 44 (I): CB 40.546 40.546 38.620 1.927 RESID 44 (I): H 9.723 9.723 8.695 1.028 RESID 45 (P): HA 4.326 4.326 4.754 -0.428 RESID 45 (P): C 176.008 176.008 176.252 -0.244 RESID 45 (P): CA 63.150 63.150 62.407 0.743 RESID 45 (P): CB 32.071 32.071 32.309 -0.238 RESID 46 (L): N 122.618 122.618 125.659 -3.041 RESID 46 (L): HA 4.524 4.524 4.339 0.185 RESID 46 (L): CA 55.779 55.779 54.319 1.460 RESID 46 (L): CB 42.887 42.887 42.556 0.331 RESID 46 (L): H 8.210 8.210 8.430 -0.220 RESID 47 (I): N 119.997 119.997 125.802 -5.805 RESID 47 (I): HA 4.386 4.386 4.007 0.379 RESID 47 (I): C 175.817 175.817 176.151 -0.334 RESID 47 (I): CA 59.462 59.462 61.037 -1.575 RESID 47 (I): CB 39.566 39.566 37.210 2.356 RESID 47 (I): H 8.719 8.719 8.154 0.565 RESID 48 (K): N 127.735 127.735 130.444 -2.709 RESID 48 (K): HA 3.938 3.938 4.105 -0.167 RESID 48 (K): C 176.291 176.291 175.910 0.381 RESID 48 (K): CA 56.688 56.688 56.792 -0.104 RESID 48 (K): CB 32.749 32.749 33.079 -0.330 RESID 48 (K): H 8.656 8.656 8.716 -0.060 RESID 49 (S): N 122.161 122.161 121.992 0.169 RESID 49 (S): HA 4.395 4.395 4.655 -0.260 RESID 49 (S): C 173.923 173.923 173.962 -0.039 RESID 49 (S): CA 56.646 56.646 57.130 -0.484 RESID 49 (S): CB 63.123 63.123 64.454 -1.331 RESID 49 (S): H 8.629 8.629 8.420 0.209 RESID 50 (H): HA 4.065 4.065 4.464 -0.399 RESID 50 (H): CA 58.070 58.070 57.509 0.561 RESID 50 (H): CB 27.571 27.571 30.286 -2.715 RESID 51 (N): HA 4.731 4.731 4.594 0.137 RESID 51 (N): CA 53.837 53.837 53.940 -0.103 RESID 51 (N): CB 39.159 39.159 40.036 -0.877 RESID 52 (D): N 119.232 119.232 116.145 3.087 RESID 52 (D): HA 4.982 4.982 4.623 0.359 RESID 52 (D): C 174.161 174.161 174.852 -0.691 RESID 52 (D): CA 53.613 53.613 53.487 0.126 RESID 52 (D): CB 43.595 43.595 43.539 0.056 RESID 52 (D): H 8.011 8.011 7.639 0.372 RESID 53 (F): N 118.122 118.122 119.253 -1.131 RESID 53 (F): HA 5.186 5.186 4.753 0.433 RESID 53 (F): C 175.296 175.296 175.631 -0.335 RESID 53 (F): CA 57.446 57.446 58.979 -1.533 RESID 53 (F): CB 41.963 41.963 39.835 2.128 RESID 53 (F): H 8.516 8.516 8.153 0.363 RESID 54 (V): N 118.602 118.602 115.001 3.601 RESID 54 (V): HA 5.337 5.337 5.440 -0.103 RESID 54 (V): CA 60.386 60.386 59.328 1.058 RESID 54 (V): CB 36.684 36.684 36.195 0.489 RESID 54 (V): H 9.350 9.350 9.038 0.312 RESID 55 (A): HA 4.728 4.728 4.921 -0.193 RESID 55 (A): C 174.798 174.798 175.292 -0.494 RESID 55 (A): CA 50.792 50.792 50.921 -0.129 RESID 55 (A): CB 21.382 21.382 22.793 -1.411 RESID 56 (I): N 121.147 121.147 123.495 -2.348 RESID 56 (I): HA 4.543 4.543 4.431 0.112 RESID 56 (I): C 175.528 175.528 175.587 -0.059 RESID 56 (I): CA 60.901 60.901 60.306 0.595 RESID 56 (I): CB 38.343 38.343 38.226 0.117 RESID 56 (I): H 8.218 8.218 8.497 -0.279 RESID 57 (L): N 127.262 127.262 128.003 -0.741 RESID 57 (L): HA 4.529 4.529 4.544 -0.015 RESID 57 (L): C 175.136 175.136 176.215 -1.079 RESID 57 (L): CA 52.714 52.714 53.412 -0.698 RESID 57 (L): CB 45.291 45.291 43.965 1.326 RESID 57 (L): H 8.808 8.808 8.813 -0.005 RESID 58 (D): N 124.321 124.321 121.013 3.308 RESID 58 (D): HA 4.650 4.650 4.801 -0.151 RESID 58 (D): C 174.919 174.919 174.663 0.256 RESID 58 (D): CA 52.987 52.987 53.749 -0.763 RESID 58 (D): CB 39.673 39.673 41.176 -1.503 RESID 58 (D): H 8.593 8.593 8.245 0.348 RESID 59 (L): N 123.969 123.969 124.066 -0.097 RESID 59 (L): HA 4.572 4.572 4.758 -0.186 RESID 59 (L): C 175.046 175.046 174.832 0.214 RESID 59 (L): CA 50.964 50.964 50.600 0.364 RESID 59 (L): CB 42.953 42.953 42.696 0.257 RESID 59 (L): H 7.685 7.685 7.395 0.290 RESID 60 (P): HA 4.628 4.628 4.307 0.321 RESID 60 (P): C 175.565 175.565 176.334 -0.769 RESID 60 (P): CA 61.577 61.577 64.306 -2.729 RESID 60 (P): CB 32.705 32.705 32.711 -0.006 RESID 61 (E): N 119.228 119.228 117.938 1.290 RESID 61 (E): HA 3.887 3.887 4.440 -0.553 RESID 61 (E): C 176.144 176.144 175.089 1.055 RESID 61 (E): CA 57.488 57.488 56.237 1.251 RESID 61 (E): CB 30.276 30.276 31.222 -0.946 RESID 61 (E): H 8.507 8.507 8.152 0.355 RESID 62 (G): N 111.560 111.560 114.400 -2.840 RESID 62 (G): C 171.300 171.300 172.316 -1.016 RESID 62 (G): CA 43.532 43.532 45.585 -2.053 RESID 62 (G): H 8.831 8.831 8.648 0.183 RESID 63 (E): N 119.060 119.060 122.593 -3.533 RESID 63 (E): HA 4.857 4.857 4.627 0.230 RESID 63 (E): C 175.572 175.572 174.272 1.300 RESID 63 (E): CA 54.917 54.917 55.133 -0.216 RESID 63 (E): CB 31.372 31.372 31.881 -0.509 RESID 63 (E): H 8.015 8.015 8.051 -0.036 RESID 64 (H): N 121.537 121.537 122.163 -0.626 RESID 64 (H): HA 4.852 4.852 4.919 -0.067 RESID 64 (H): C 174.629 174.629 173.618 1.011 RESID 64 (H): CA 55.046 55.046 54.710 0.336 RESID 64 (H): CB 34.139 34.139 33.780 0.359 RESID 64 (H): H 8.832 8.832 9.484 -0.652 RESID 65 (Q): N 121.618 121.618 119.702 1.916 RESID 65 (Q): HA 5.705 5.705 5.146 0.559 RESID 65 (Q): C 176.317 176.317 175.976 0.341 RESID 65 (Q): CA 53.957 53.957 55.393 -1.436 RESID 65 (Q): CB 32.362 32.362 31.495 0.867 RESID 65 (Q): H 8.684 8.684 8.915 -0.231 RESID 66 (Y): N 116.465 116.465 115.799 0.666 RESID 66 (Y): HA 5.317 5.317 5.064 0.253 RESID 66 (Y): C 171.716 171.716 172.878 -1.162 RESID 66 (Y): CA 56.868 56.868 56.689 0.179 RESID 66 (Y): CB 41.007 41.007 40.973 0.034 RESID 66 (Y): H 8.943 8.943 9.287 -0.344 RESID 67 (K): N 119.934 119.934 117.812 2.122 RESID 67 (K): HA 4.524 4.524 5.059 -0.535 RESID 67 (K): C 173.050 173.050 174.567 -1.517 RESID 67 (K): CA 57.695 57.695 53.928 3.767 RESID 67 (K): CB 36.637 36.637 37.254 -0.617 RESID 67 (K): H 9.087 9.087 8.310 0.777 RESID 68 (F): N 120.459 120.459 119.988 0.471 RESID 68 (F): HA 5.512 5.512 5.051 0.461 RESID 68 (F): C 173.807 173.807 175.064 -1.257 RESID 68 (F): CA 57.137 57.137 56.746 0.391 RESID 68 (F): CB 40.781 40.781 41.571 -0.790 RESID 68 (F): H 7.962 7.962 8.344 -0.382 RESID 69 (F): N 125.179 125.179 123.176 2.003 RESID 69 (F): HA 4.716 4.716 5.074 -0.358 RESID 69 (F): C 174.473 174.473 173.657 0.816 RESID 69 (F): CA 56.297 56.297 56.069 0.228 RESID 69 (F): CB 40.746 40.746 41.873 -1.127 RESID 69 (F): H 8.836 8.836 8.535 0.301 RESID 70 (V): N 127.072 127.072 126.297 0.775 RESID 70 (V): HA 4.389 4.389 4.683 -0.294 RESID 70 (V): C 175.646 175.646 176.079 -0.433 RESID 70 (V): CA 60.703 60.703 59.180 1.523 RESID 70 (V): CB 33.685 33.685 33.330 0.355 RESID 70 (V): H 8.750 8.750 8.024 0.726 RESID 71 (D): N 129.004 129.004 130.222 -1.218 RESID 71 (D): HA 4.281 4.281 4.222 0.059 RESID 71 (D): C 176.141 176.141 176.138 0.003 RESID 71 (D): CA 55.751 55.751 55.248 0.503 RESID 71 (D): CB 39.670 39.670 39.122 0.548 RESID 71 (D): H 8.968 8.968 8.593 0.375 RESID 72 (G): N 100.892 100.892 102.740 -1.848 RESID 72 (G): C 173.156 173.156 173.352 -0.196 RESID 72 (G): CA 45.467 45.467 45.072 0.395 RESID 72 (G): H 7.532 7.532 8.262 -0.730 RESID 73 (Q): N 117.670 117.670 117.110 0.560 RESID 73 (Q): HA 4.521 4.521 4.290 0.231 RESID 73 (Q): C 174.015 174.015 173.600 0.415 RESID 73 (Q): CA 53.315 53.315 53.671 -0.356 RESID 73 (Q): CB 31.897 31.897 32.582 -0.685 RESID 73 (Q): H 6.972 6.972 7.123 -0.151 RESID 74 (W): N 124.138 124.138 121.225 2.913 RESID 74 (W): HA 5.693 5.693 5.054 0.639 RESID 74 (W): C 177.147 177.147 176.798 0.349 RESID 74 (W): CA 57.020 57.020 56.630 0.390 RESID 74 (W): CB 30.432 30.432 30.245 0.187 RESID 74 (W): H 8.989 8.989 8.548 0.441 RESID 75 (V): N 123.056 123.056 119.661 3.395 RESID 75 (V): HA 4.940 4.940 4.776 0.164 RESID 75 (V): C 172.513 172.513 174.892 -2.379 RESID 75 (V): CA 61.024 61.024 59.882 1.143 RESID 75 (V): CB 36.364 36.364 35.983 0.381 RESID 75 (V): H 9.824 9.824 8.276 1.548 RESID 76 (H): N 120.174 120.174 121.929 -1.755 RESID 76 (H): HA 5.581 5.581 5.132 0.449 RESID 76 (H): C 173.141 173.141 174.166 -1.025 RESID 76 (H): CA 54.214 54.214 54.508 -0.294 RESID 76 (H): CB 32.942 32.942 32.275 0.667 RESID 76 (H): H 7.732 7.732 8.482 -0.750 RESID 77 (D): N 121.468 121.468 121.475 -0.007 RESID 77 (D): HA 5.148 5.148 4.947 0.201 RESID 77 (D): C 177.178 177.178 176.132 1.046 RESID 77 (D): CA 50.586 50.586 50.510 0.076 RESID 77 (D): CB 42.265 42.265 42.283 -0.018 RESID 77 (D): H 10.724 10.724 8.728 1.996 RESID 78 (P): HA 4.561 4.561 4.574 -0.013 RESID 78 (P): C 177.474 177.474 176.706 0.768 RESID 78 (P): CA 64.070 64.070 64.217 -0.147 RESID 78 (P): CB 32.341 32.341 32.800 -0.459 RESID 79 (S): N 116.156 116.156 112.680 3.476 RESID 79 (S): HA 4.516 4.516 4.486 0.030 RESID 79 (S): C 173.815 173.815 174.775 -0.960 RESID 79 (S): CA 59.325 59.325 58.952 0.373 RESID 79 (S): CB 63.859 63.859 63.501 0.358 RESID 79 (S): H 8.891 8.891 8.455 0.436 RESID 80 (E): N 122.460 122.460 120.842 1.618 RESID 80 (E): HA 5.007 5.007 4.783 0.224 RESID 80 (E): CA 53.408 53.408 53.600 -0.192 RESID 80 (E): CB 30.595 30.595 30.619 -0.024 RESID 80 (E): H 7.367 7.367 7.856 -0.489 RESID 81 (P): HA 4.481 4.481 4.532 -0.051 RESID 81 (P): C 177.067 177.067 175.825 1.242 RESID 81 (P): CA 63.751 63.751 62.846 0.904 RESID 81 (P): CB 32.526 32.526 32.351 0.175 RESID 82 (V): N 114.124 114.124 118.958 -4.834 RESID 82 (V): HA 5.595 5.595 5.006 0.589 RESID 82 (V): C 175.730 175.730 174.974 0.756 RESID 82 (V): CA 58.539 58.539 58.571 -0.032 RESID 82 (V): CB 36.666 36.666 34.892 1.774 RESID 82 (V): H 8.192 8.192 8.002 0.190 RESID 83 (V): N 117.870 117.870 118.926 -1.056 RESID 83 (V): HA 4.441 4.441 4.760 -0.319 RESID 83 (V): C 172.570 172.570 174.890 -2.320 RESID 83 (V): CA 59.813 59.813 59.769 0.044 RESID 83 (V): CB 35.576 35.576 34.803 0.773 RESID 83 (V): H 8.911 8.911 8.665 0.246 RESID 84 (T): N 120.137 120.137 115.910 4.227 RESID 84 (T): HA 4.783 4.783 4.726 0.057 RESID 84 (T): C 175.257 175.257 174.389 0.868 RESID 84 (T): CA 61.934 61.934 61.439 0.495 RESID 84 (T): CB 68.748 68.748 69.829 -1.081 RESID 84 (T): H 8.228 8.228 8.115 0.113 RESID 85 (S): N 125.178 125.178 120.490 4.688 RESID 85 (S): HA 4.552 4.552 4.449 0.103 RESID 85 (S): C 176.875 176.875 176.404 0.471 RESID 85 (S): CA 57.286 57.286 57.944 -0.658 RESID 85 (S): CB 66.744 66.744 64.039 2.705 RESID 85 (S): H 9.641 9.641 8.254 1.387 RESID 86 (Q): N 121.080 121.080 121.531 -0.451 RESID 86 (Q): HA 4.113 4.113 4.112 0.001 RESID 86 (Q): C 176.393 176.393 176.817 -0.424 RESID 86 (Q): CA 58.290 58.290 58.224 0.066 RESID 86 (Q): CB 28.443 28.443 28.202 0.241 RESID 86 (Q): H 9.379 9.379 8.863 0.516 RESID 87 (L): N 117.582 117.582 118.884 -1.302 RESID 87 (L): HA 4.290 4.290 4.275 0.015 RESID 87 (L): C 175.023 175.023 177.020 -1.997 RESID 87 (L): CA 54.320 54.320 55.049 -0.729 RESID 87 (L): CB 44.277 44.277 42.586 1.691 RESID 87 (L): H 7.352 7.352 7.652 -0.300 RESID 88 (G): N 106.852 106.852 106.297 0.555 RESID 88 (G): C 174.437 174.437 173.539 0.898 RESID 88 (G): CA 44.892 44.892 44.999 -0.107 RESID 88 (G): H 7.942 7.942 7.613 0.329 RESID 89 (T): N 109.212 109.212 112.561 -3.349 RESID 89 (T): HA 4.520 4.520 4.478 0.042 RESID 89 (T): C 172.232 172.232 174.470 -2.238 RESID 89 (T): CA 58.639 58.639 60.373 -1.734 RESID 89 (T): CB 70.922 70.922 69.679 1.243 RESID 89 (T): H 7.086 7.086 7.525 -0.439 RESID 90 (I): N 121.192 121.192 125.622 -4.430 RESID 90 (I): HA 4.346 4.346 4.442 -0.096 RESID 90 (I): CA 60.578 60.578 60.834 -0.256 RESID 90 (I): CB 38.022 38.022 37.057 0.965 RESID 90 (I): H 8.529 8.529 8.513 0.016 RESID 91 (N): N 123.832 123.832 124.896 -1.064 RESID 91 (N): HA 5.331 5.331 5.225 0.106 RESID 91 (N): C 175.606 175.606 173.346 2.260 RESID 91 (N): CA 50.679 50.679 51.602 -0.923 RESID 91 (N): CB 42.029 42.029 43.264 -1.235 RESID 91 (N): H 8.813 8.813 8.908 -0.095 RESID 92 (N): N 114.977 114.977 117.038 -2.061 RESID 92 (N): HA 5.730 5.730 5.218 0.512 RESID 92 (N): C 173.714 173.714 173.224 0.490 RESID 92 (N): CA 54.557 54.557 52.708 1.849 RESID 92 (N): CB 42.275 42.275 41.377 0.898 RESID 92 (N): H 8.693 8.693 8.423 0.270 RESID 93 (L): N 120.049 120.049 123.833 -3.784 RESID 93 (L): HA 5.339 5.339 5.103 0.236 RESID 93 (L): C 175.937 175.937 175.331 0.606 RESID 93 (L): CA 53.394 53.394 54.236 -0.842 RESID 93 (L): CB 47.237 47.237 45.074 2.163 RESID 93 (L): H 7.589 7.589 8.024 -0.435 RESID 94 (I): N 124.644 124.644 127.768 -3.124 RESID 94 (I): HA 4.893 4.893 4.640 0.253 RESID 94 (I): C 172.070 172.070 173.981 -1.911 RESID 94 (I): CA 59.250 59.250 59.498 -0.249 RESID 94 (I): CB 42.095 42.095 41.869 0.226 RESID 94 (I): H 9.266 9.266 9.453 -0.187 RESID 95 (H): N 126.857 126.857 126.798 0.059 RESID 95 (H): HA 5.137 5.137 5.057 0.080 RESID 95 (H): C 174.569 174.569 174.281 0.288 RESID 95 (H): CA 54.357 54.357 54.097 0.260 RESID 95 (H): CB 31.183 31.183 32.344 -1.161 RESID 95 (H): H 8.704 8.704 8.544 0.160 RESID 96 (V): N 128.553 128.553 122.787 5.766 RESID 96 (V): HA 4.149 4.149 4.393 -0.244 RESID 96 (V): C 175.533 175.533 174.925 0.608 RESID 96 (V): CA 62.493 62.493 61.065 1.428 RESID 96 (V): CB 32.371 32.371 33.598 -1.227 RESID 96 (V): H 9.101 9.101 8.471 0.630 RESID 97 (K): N 128.639 128.639 125.391 3.248 RESID 97 (K): HA 4.581 4.581 4.691 -0.110 RESID 97 (K): C 176.045 176.045 175.271 0.774 RESID 97 (K): CA 55.149 55.149 54.243 0.906 RESID 97 (K): CB 34.664 34.664 35.542 -0.878 RESID 97 (K): H 8.715 8.715 8.436 0.279 RESID 98 (K): N 122.779 122.779 123.909 -1.130 RESID 98 (K): HA 4.150 4.150 4.212 -0.062 RESID 98 (K): C 176.953 176.953 177.279 -0.326 RESID 98 (K): CA 57.297 57.297 56.408 0.889 RESID 98 (K): CB 32.857 32.857 32.314 0.543 RESID 98 (K): H 8.736 8.736 8.640 0.096 RESID 99 (S): N 116.779 116.779 122.699 -5.920 RESID 99 (S): HA 4.378 4.378 4.134 0.244 RESID 99 (S): C 174.365 174.365 176.169 -1.804 RESID 99 (S): CA 58.599 58.599 61.371 -2.772 RESID 99 (S): CB 63.763 63.763 63.060 0.702 RESID 99 (S): H 8.394 8.394 8.809 -0.415 RESID 100 (D): N 122.456 122.456 119.890 2.566 RESID 100 (D): HA 4.542 4.542 4.439 0.103 RESID 100 (D): C 175.829 175.829 177.068 -1.239 RESID 100 (D): CA 54.888 54.888 56.645 -1.757 RESID 100 (D): CB 40.971 40.971 40.608 0.363 RESID 100 (D): H 8.289 8.289 8.662 -0.373 RESID 101 (F): N 118.610 118.610 117.298 1.312 RESID 101 (F): HA 4.605 4.605 4.361 0.244 RESID 101 (F): C 175.336 175.336 176.750 -1.414 RESID 101 (F): CA 57.475 57.475 60.318 -2.843 RESID 101 (F): CB 39.632 39.632 40.067 -0.435 RESID 101 (F): H 7.920 7.920 7.567 0.353 RESID 102 (E): N 122.036 122.036 118.912 3.124 RESID 102 (E): HA 4.210 4.210 4.440 -0.230 RESID 102 (E): CA 56.356 56.356 57.040 -0.684 RESID 102 (E): CB 30.629 30.629 31.564 -0.935 RESID 102 (E): H 8.133 8.133 7.827 0.306 RESID 103 (V): N 120.634 120.634 120.215 0.419 RESID 103 (V): HA 4.050 4.050 4.276 -0.226 RESID 103 (V): CA 61.837 61.837 60.706 1.131 RESID 103 (V): CB 33.191 33.191 33.133 0.058 RESID 103 (V): H 7.929 7.929 7.953 -0.024 RESID 104 (F): N 124.373 124.373 128.631 -4.258 RESID 104 (F): HA 4.727 4.727 4.304 0.423 RESID 104 (F): C 174.547 174.547 175.678 -1.131 RESID 104 (F): CA 57.194 57.194 59.571 -2.377 RESID 104 (F): CB 39.987 39.987 39.625 0.362 RESID 104 (F): H 8.343 8.343 8.739 -0.396 N HA C CA CB H RESID 3 (M): -1.773 -0.202 0.255 0.358 -0.512 0.578 RESID 4 (G): -3.125 ----- 0.383 0.750 ----- -0.130 RESID 5 (I): 4.094 -0.628 0.319 1.120 -2.288 -0.398 RESID 6 (R): 3.889 -0.064 -0.215 -0.883 1.172 -0.544 RESID 7 (N): 2.054 0.153 ----- 0.236 0.812 0.106 RESID 8 (S): 1.482 -0.384 1.119 1.135 -1.607 0.422 RESID 9 (D): 0.230 -0.242 2.012 0.440 -0.616 -0.197 RESID 10 (S): -0.530 -0.227 1.770 0.767 -1.257 -0.249 RESID 11 (V): -0.770 -0.045 0.220 0.419 0.179 -0.347 RESID 12 (K): -1.450 ----- ----- -0.650 0.935 -0.157 RESID 13 (P): ----- -0.036 0.782 0.542 0.089 ----- RESID 14 (T): 4.418 -0.048 0.242 -0.132 0.502 0.039 RESID 15 (Q): 4.828 -0.092 0.375 0.480 -1.320 0.066 RESID 16 (Q): 3.725 -0.092 -1.110 -0.384 0.638 -0.216 RESID 17 (A): 1.130 0.172 -0.782 -0.326 1.087 0.486 RESID 18 (R): -3.176 0.373 -0.763 -1.024 1.300 0.136 RESID 19 (P): ----- -0.083 -0.127 0.586 -0.107 ----- RESID 20 (T): 0.820 -0.208 -0.878 1.787 0.759 1.052 RESID 21 (V): -1.460 -0.293 0.589 1.431 -0.703 -0.057 RESID 22 (I): 0.936 -0.145 -0.588 -0.602 -0.418 -0.290 RESID 23 (R): -1.250 0.442 -0.808 -0.904 1.037 0.017 RESID 24 (W): -3.319 0.098 3.837 -0.544 -0.578 -0.020 RESID 25 (S): 1.608 0.466 ----- 1.468 0.546 0.797 RESID 26 (E): ----- -0.005 0.315 -1.698 -2.352 ----- RESID 27 (G): -0.417 ----- -0.469 -0.423 ----- 0.058 RESID 28 (G): 0.287 ----- -1.691 -0.477 ----- 0.036 RESID 29 (K): 3.682 -0.040 0.046 1.118 0.259 1.771 RESID 30 (E): 0.855 -0.212 -0.128 1.057 0.549 0.840 RESID 31 (V): 1.719 -0.232 -0.914 1.216 1.342 -0.251 RESID 32 (F): 0.615 0.005 0.295 -0.757 0.512 0.261 RESID 33 (I): -3.288 0.176 0.090 -0.075 1.116 0.497 RESID 34 (S): -4.708 -0.454 -1.279 0.538 0.612 0.019 RESID 35 (G): -1.508 ----- 0.444 1.493 ----- -1.314 RESID 36 (S): -1.611 -0.834 0.670 1.122 -1.036 0.880 RESID 37 (F): 0.728 0.033 -0.433 -1.586 0.098 -0.722 RESID 38 (N): 3.053 0.372 1.103 -0.597 -2.504 -0.473 RESID 39 (N): -1.321 -0.101 -1.798 -0.073 -0.286 0.326 RESID 40 (W): -0.471 -0.048 1.991 -0.786 -1.040 0.352 RESID 41 (S): 0.889 -0.251 -0.064 0.549 0.387 -0.275 RESID 42 (T): -2.792 0.132 0.097 -0.886 0.404 -0.952 RESID 43 (K): ----- 0.411 ----- -0.974 0.692 ----- RESID 44 (I): 1.709 0.259 ----- -0.643 1.927 1.028 RESID 45 (P): ----- -0.428 -0.244 0.743 -0.238 ----- RESID 46 (L): -3.041 0.185 ----- 1.460 0.331 -0.220 RESID 47 (I): -5.805 0.379 -0.334 -1.575 2.356 0.565 RESID 48 (K): -2.709 -0.167 0.381 -0.104 -0.330 -0.060 RESID 49 (S): 0.169 -0.260 -0.039 -0.484 -1.331 0.209 RESID 50 (H): ----- -0.399 ----- 0.561 -2.715 ----- RESID 51 (N): ----- 0.137 ----- -0.103 -0.877 ----- RESID 52 (D): 3.087 0.359 -0.691 0.126 0.056 0.372 RESID 53 (F): -1.131 0.433 -0.335 -1.533 2.128 0.363 RESID 54 (V): 3.601 -0.103 ----- 1.058 0.489 0.312 RESID 55 (A): ----- -0.193 -0.494 -0.129 -1.411 ----- RESID 56 (I): -2.348 0.112 -0.059 0.595 0.117 -0.279 RESID 57 (L): -0.741 -0.015 -1.079 -0.698 1.326 -0.005 RESID 58 (D): 3.308 -0.151 0.256 -0.763 -1.503 0.348 RESID 59 (L): -0.097 -0.186 0.214 0.364 0.257 0.290 RESID 60 (P): ----- 0.321 -0.769 -2.729 -0.006 ----- RESID 61 (E): 1.290 -0.553 1.055 1.251 -0.946 0.355 RESID 62 (G): -2.840 ----- -1.016 -2.053 ----- 0.183 RESID 63 (E): -3.533 0.230 1.300 -0.216 -0.509 -0.036 RESID 64 (H): -0.626 -0.067 1.011 0.336 0.359 -0.652 RESID 65 (Q): 1.916 0.559 0.341 -1.436 0.867 -0.231 RESID 66 (Y): 0.666 0.253 -1.162 0.179 0.034 -0.344 RESID 67 (K): 2.122 -0.535 -1.517 3.767 -0.617 0.777 RESID 68 (F): 0.471 0.461 -1.257 0.391 -0.790 -0.382 RESID 69 (F): 2.003 -0.358 0.816 0.228 -1.127 0.301 RESID 70 (V): 0.775 -0.294 -0.433 1.523 0.355 0.726 RESID 71 (D): -1.218 0.059 0.003 0.503 0.548 0.375 RESID 72 (G): -1.848 ----- -0.196 0.395 ----- -0.730 RESID 73 (Q): 0.560 0.231 0.415 -0.356 -0.685 -0.151 RESID 74 (W): 2.913 0.639 0.349 0.390 0.187 0.441 RESID 75 (V): 3.395 0.164 -2.379 1.143 0.381 1.548 RESID 76 (H): -1.755 0.449 -1.025 -0.294 0.667 -0.750 RESID 77 (D): -0.007 0.201 1.046 0.076 -0.018 1.996 RESID 78 (P): ----- -0.013 0.768 -0.147 -0.459 ----- RESID 79 (S): 3.476 0.030 -0.960 0.373 0.358 0.436 RESID 80 (E): 1.618 0.224 ----- -0.192 -0.024 -0.489 RESID 81 (P): ----- -0.051 1.242 0.904 0.175 ----- RESID 82 (V): -4.834 0.589 0.756 -0.032 1.774 0.190 RESID 83 (V): -1.056 -0.319 -2.320 0.044 0.773 0.246 RESID 84 (T): 4.227 0.057 0.868 0.495 -1.081 0.113 RESID 85 (S): 4.688 0.103 0.471 -0.658 2.705 1.387 RESID 86 (Q): -0.451 0.001 -0.424 0.066 0.241 0.516 RESID 87 (L): -1.302 0.015 -1.997 -0.729 1.691 -0.300 RESID 88 (G): 0.555 ----- 0.898 -0.107 ----- 0.329 RESID 89 (T): -3.349 0.042 -2.238 -1.734 1.243 -0.439 RESID 90 (I): -4.430 -0.096 ----- -0.256 0.965 0.016 RESID 91 (N): -1.064 0.106 2.260 -0.923 -1.235 -0.095 RESID 92 (N): -2.061 0.512 0.490 1.849 0.898 0.270 RESID 93 (L): -3.784 0.236 0.606 -0.842 2.163 -0.435 RESID 94 (I): -3.124 0.253 -1.911 -0.249 0.226 -0.187 RESID 95 (H): 0.059 0.080 0.288 0.260 -1.161 0.160 RESID 96 (V): 5.766 -0.244 0.608 1.428 -1.227 0.630 RESID 97 (K): 3.248 -0.110 0.774 0.906 -0.878 0.279 RESID 98 (K): -1.130 -0.062 -0.326 0.889 0.543 0.096 RESID 99 (S): -5.920 0.244 -1.804 -2.772 0.702 -0.415 RESID 100 (D): 2.566 0.103 -1.239 -1.757 0.363 -0.373 RESID 101 (F): 1.312 0.244 -1.414 -2.843 -0.435 0.353 RESID 102 (E): 3.124 -0.230 ----- -0.684 -0.935 0.306 RESID 103 (V): 0.419 -0.226 ----- 1.131 0.058 -0.024 RESID 104 (F): -4.258 0.423 -1.131 -2.377 0.362 -0.396 DATA CS_STAT_INFO N RMS: 2.778 ppm Count: 92 Average Difference: 0.066 +/- 2.793 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 108 Average Difference: 0.013 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 1.085 ppm Count: 90 Average Difference: 0.061 +/- 1.090 ppm DATA CS_STAT_INFO CA RMS: 1.078 ppm Count: 103 Average Difference: 0.005 +/- 1.084 ppm DATA CS_STAT_INFO CB RMS: 1.060 ppm Count: 96 Average Difference: -0.066 +/- 1.063 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 92 Average Difference: -0.104 +/- 0.565 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): N 116.886 116.886 123.519 -6.633 RESID 2 (A): HA 4.355 4.355 4.641 -0.286 RESID 2 (A): C 177.706 177.706 177.412 0.294 RESID 2 (A): CA 52.606 52.606 52.352 0.254 RESID 2 (A): CB 19.392 19.392 19.866 -0.475 RESID 2 (A): H 7.160 7.160 8.334 -1.174 RESID 3 (M): N 119.671 119.671 120.642 -0.971 RESID 3 (M): HA 4.477 4.477 4.174 0.303 RESID 3 (M): C 176.670 176.670 176.088 0.582 RESID 3 (M): CA 55.587 55.587 55.045 0.542 RESID 3 (M): CB 32.898 32.898 32.001 0.897 RESID 3 (M): H 8.525 8.525 8.610 -0.085 RESID 4 (G): N 110.196 110.196 107.261 2.935 RESID 4 (G): C 173.834 173.834 172.637 1.197 RESID 4 (G): CA 45.322 45.322 44.396 0.926 RESID 4 (G): H 8.395 8.395 8.254 0.141 RESID 5 (I): N 120.204 120.204 114.714 5.490 RESID 5 (I): HA 4.185 4.185 4.641 -0.456 RESID 5 (I): C 176.241 176.241 174.396 1.845 RESID 5 (I): CA 61.105 61.105 59.378 1.727 RESID 5 (I): CB 38.877 38.877 40.260 -1.383 RESID 5 (I): H 7.986 7.986 8.082 -0.096 RESID 6 (R): N 125.289 125.289 122.839 2.450 RESID 6 (R): HA 4.371 4.371 4.501 -0.130 RESID 6 (R): C 175.963 175.963 175.075 0.888 RESID 6 (R): CA 55.901 55.901 55.768 0.133 RESID 6 (R): CB 30.913 30.913 32.461 -1.548 RESID 6 (R): H 8.464 8.464 8.545 -0.081 RESID 7 (N): N 120.955 120.955 123.549 -2.594 RESID 7 (N): HA 4.702 4.702 4.802 -0.100 RESID 7 (N): CA 53.489 53.489 53.335 0.154 RESID 7 (N): CB 38.921 38.921 38.600 0.321 RESID 7 (N): H 8.552 8.552 8.608 -0.056 RESID 8 (S): N 116.049 116.049 118.904 -2.855 RESID 8 (S): HA 4.418 4.418 4.491 -0.073 RESID 8 (S): C 174.411 174.411 171.790 2.621 RESID 8 (S): CA 58.729 58.729 58.659 0.070 RESID 8 (S): CB 63.748 63.748 64.342 -0.594 RESID 8 (S): H 8.369 8.369 8.466 -0.097 RESID 9 (D): N 122.115 122.115 123.288 -1.173 RESID 9 (D): HA 4.631 4.631 4.982 -0.351 RESID 9 (D): C 176.309 176.309 174.256 2.053 RESID 9 (D): CA 54.633 54.633 55.081 -0.448 RESID 9 (D): CB 41.099 41.099 42.485 -1.386 RESID 9 (D): H 8.336 8.336 8.535 -0.199 RESID 10 (S): N 115.473 115.473 117.072 -1.599 RESID 10 (S): HA 4.427 4.427 4.540 -0.113 RESID 10 (S): C 174.344 174.344 173.115 1.229 RESID 10 (S): CA 58.568 58.568 58.705 -0.137 RESID 10 (S): CB 63.894 63.894 64.452 -0.558 RESID 10 (S): H 8.140 8.140 8.396 -0.256 RESID 11 (V): N 121.765 121.765 125.576 -3.811 RESID 11 (V): HA 4.111 4.111 4.085 0.026 RESID 11 (V): C 175.840 175.840 175.851 -0.011 RESID 11 (V): CA 62.225 62.225 62.973 -0.748 RESID 11 (V): CB 32.578 32.578 32.130 0.448 RESID 11 (V): H 8.044 8.044 8.505 -0.461 RESID 12 (K): N 126.665 126.665 129.102 -2.437 RESID 12 (K): CA 54.152 54.152 53.582 0.570 RESID 12 (K): CB 32.576 32.576 33.338 -0.762 RESID 12 (K): H 8.357 8.357 8.324 0.033 RESID 13 (P): HA 4.487 4.487 4.510 -0.023 RESID 13 (P): C 177.048 177.048 176.194 0.854 RESID 13 (P): CA 63.143 63.143 62.762 0.381 RESID 13 (P): CB 32.185 32.185 31.872 0.313 RESID 14 (T): N 114.592 114.592 112.141 2.451 RESID 14 (T): HA 4.280 4.280 4.124 0.156 RESID 14 (T): C 174.490 174.490 174.006 0.484 RESID 14 (T): CA 62.033 62.033 63.450 -1.417 RESID 14 (T): CB 69.818 69.818 69.033 0.785 RESID 14 (T): H 8.235 8.235 8.146 0.089 RESID 15 (Q): N 122.606 122.606 121.952 0.654 RESID 15 (Q): HA 4.370 4.370 4.457 -0.087 RESID 15 (Q): C 175.455 175.455 175.936 -0.481 RESID 15 (Q): CA 55.624 55.624 54.603 1.021 RESID 15 (Q): CB 29.713 29.713 29.700 0.013 RESID 15 (Q): H 8.382 8.382 8.106 0.276 RESID 16 (Q): N 122.140 122.140 119.655 2.485 RESID 16 (Q): HA 4.287 4.287 4.142 0.145 RESID 16 (Q): C 175.106 175.106 176.302 -1.196 RESID 16 (Q): CA 55.628 55.628 57.475 -1.847 RESID 16 (Q): CB 29.783 29.783 28.945 0.838 RESID 16 (Q): H 8.454 8.454 8.480 -0.026 RESID 17 (A): N 125.456 125.456 122.488 2.968 RESID 17 (A): HA 4.323 4.323 4.115 0.208 RESID 17 (A): C 176.727 176.727 177.510 -0.783 RESID 17 (A): CA 51.835 51.835 52.334 -0.499 RESID 17 (A): CB 19.883 19.883 18.323 1.560 RESID 17 (A): H 8.330 8.330 7.886 0.444 RESID 18 (R): N 122.051 122.051 126.962 -4.911 RESID 18 (R): HA 4.648 4.648 4.253 0.395 RESID 18 (R): C 174.137 174.137 175.094 -0.957 RESID 18 (R): CA 53.331 53.331 54.914 -1.583 RESID 18 (R): CB 30.829 30.829 29.485 1.344 RESID 18 (R): H 8.547 8.547 8.099 0.448 RESID 19 (P): HA 4.612 4.612 4.378 0.234 RESID 19 (P): C 176.168 176.168 176.141 0.027 RESID 19 (P): CA 63.182 63.182 62.495 0.688 RESID 19 (P): CB 32.172 32.172 32.423 -0.251 RESID 20 (T): N 121.618 121.618 115.998 5.620 RESID 20 (T): HA 4.236 4.236 4.541 -0.305 RESID 20 (T): C 172.353 172.353 172.948 -0.595 RESID 20 (T): CA 63.190 63.190 61.448 1.742 RESID 20 (T): CB 71.081 71.081 71.556 -0.475 RESID 20 (T): H 9.060 9.060 8.087 0.973 RESID 21 (V): N 127.181 127.181 128.114 -0.933 RESID 21 (V): HA 4.594 4.594 4.872 -0.278 RESID 21 (V): C 175.430 175.430 174.909 0.521 RESID 21 (V): CA 61.641 61.641 60.762 0.879 RESID 21 (V): CB 32.330 32.330 33.251 -0.920 RESID 21 (V): H 8.549 8.549 8.485 0.064 RESID 22 (I): N 130.361 130.361 129.148 1.213 RESID 22 (I): HA 4.301 4.301 4.470 -0.169 RESID 22 (I): C 173.845 173.845 174.522 -0.677 RESID 22 (I): CA 59.654 59.654 60.260 -0.606 RESID 22 (I): CB 39.797 39.797 40.376 -0.579 RESID 22 (I): H 8.901 8.901 8.954 -0.053 RESID 23 (R): N 125.867 125.867 126.818 -0.951 RESID 23 (R): HA 5.490 5.490 5.090 0.400 RESID 23 (R): C 174.214 174.214 175.090 -0.876 RESID 23 (R): CA 54.176 54.176 55.068 -0.892 RESID 23 (R): CB 34.569 34.569 33.419 1.149 RESID 23 (R): H 8.679 8.679 8.681 -0.002 RESID 24 (W): N 123.202 123.202 128.180 -4.978 RESID 24 (W): HA 4.817 4.817 4.712 0.105 RESID 24 (W): C 177.268 177.268 173.623 3.645 RESID 24 (W): CA 55.975 55.975 55.867 0.108 RESID 24 (W): CB 32.275 32.275 32.820 -0.545 RESID 24 (W): H 9.130 9.130 9.215 -0.085 RESID 25 (S): N 123.632 123.632 121.491 2.141 RESID 25 (S): HA 4.844 4.844 4.534 0.310 RESID 25 (S): CA 58.551 58.551 56.936 1.615 RESID 25 (S): CB 64.237 64.237 63.485 0.752 RESID 25 (S): H 8.828 8.828 8.135 0.693 RESID 26 (E): HA 4.157 4.157 4.199 -0.042 RESID 26 (E): C 175.937 175.937 175.775 0.162 RESID 26 (E): CA 55.392 55.392 56.734 -1.342 RESID 26 (E): CB 29.303 29.303 30.605 -1.302 RESID 27 (G): N 109.252 109.252 108.582 0.670 RESID 27 (G): C 173.366 173.366 174.227 -0.861 RESID 27 (G): CA 44.659 44.659 44.907 -0.248 RESID 27 (G): H 8.425 8.425 8.429 -0.004 RESID 28 (G): N 106.555 106.555 106.457 0.098 RESID 28 (G): C 172.508 172.508 173.868 -1.360 RESID 28 (G): CA 43.733 43.733 43.902 -0.169 RESID 28 (G): H 7.939 7.939 7.981 -0.042 RESID 29 (K): N 120.690 120.690 118.631 2.059 RESID 29 (K): HA 4.640 4.640 4.475 0.165 RESID 29 (K): C 177.163 177.163 176.714 0.449 RESID 29 (K): CA 58.066 58.066 57.346 0.720 RESID 29 (K): CB 33.892 33.892 33.333 0.559 RESID 29 (K): H 10.041 10.041 8.312 1.729 RESID 30 (E): N 121.716 121.716 119.575 2.141 RESID 30 (E): HA 4.217 4.217 4.405 -0.188 RESID 30 (E): C 173.549 173.549 174.357 -0.808 RESID 30 (E): CA 56.010 56.010 54.944 1.067 RESID 30 (E): CB 32.345 32.345 30.458 1.887 RESID 30 (E): H 8.921 8.921 8.127 0.794 RESID 31 (V): N 124.290 124.290 122.811 1.479 RESID 31 (V): HA 4.465 4.465 4.831 -0.366 RESID 31 (V): C 173.517 173.517 174.625 -1.108 RESID 31 (V): CA 61.509 61.509 60.460 1.049 RESID 31 (V): CB 35.184 35.184 33.699 1.485 RESID 31 (V): H 7.643 7.643 8.163 -0.520 RESID 32 (F): N 124.288 124.288 123.719 0.569 RESID 32 (F): HA 5.579 5.579 5.341 0.238 RESID 32 (F): C 174.810 174.810 174.420 0.390 RESID 32 (F): CA 55.239 55.239 56.402 -1.163 RESID 32 (F): CB 44.416 44.416 44.017 0.399 RESID 32 (F): H 8.907 8.907 8.676 0.231 RESID 33 (I): N 116.983 116.983 119.965 -2.982 RESID 33 (I): HA 5.442 5.442 5.159 0.283 RESID 33 (I): C 173.651 173.651 173.460 0.191 RESID 33 (I): CA 59.494 59.494 59.533 -0.039 RESID 33 (I): CB 43.358 43.358 42.107 1.251 RESID 33 (I): H 9.335 9.335 8.607 0.728 RESID 34 (S): N 117.312 117.312 120.501 -3.189 RESID 34 (S): HA 4.461 4.461 5.000 -0.539 RESID 34 (S): C 170.874 170.874 172.293 -1.419 RESID 34 (S): CA 57.403 57.403 56.801 0.602 RESID 34 (S): CB 66.630 66.630 65.533 1.097 RESID 34 (S): H 8.524 8.524 8.240 0.284 RESID 35 (G): N 107.585 107.585 108.910 -1.325 RESID 35 (G): C 171.975 171.975 172.039 -0.064 RESID 35 (G): CA 45.359 45.359 43.452 1.907 RESID 35 (G): H 7.079 7.079 8.286 -1.207 RESID 36 (S): N 114.672 114.672 116.144 -1.472 RESID 36 (S): HA 3.499 3.499 4.210 -0.711 RESID 36 (S): C 177.350 177.350 176.731 0.619 RESID 36 (S): CA 60.910 60.910 60.702 0.208 RESID 36 (S): CB 62.439 62.439 63.434 -0.995 RESID 36 (S): H 8.875 8.875 7.848 1.027 RESID 37 (F): N 118.700 118.700 118.532 0.168 RESID 37 (F): HA 4.476 4.476 4.419 0.057 RESID 37 (F): C 175.122 175.122 175.394 -0.272 RESID 37 (F): CA 56.991 56.991 58.440 -1.449 RESID 37 (F): CB 38.121 38.121 38.450 -0.329 RESID 37 (F): H 6.555 6.555 7.265 -0.710 RESID 38 (N): N 120.200 120.200 116.089 4.111 RESID 38 (N): HA 4.989 4.989 4.672 0.317 RESID 38 (N): C 176.279 176.279 174.718 1.561 RESID 38 (N): CA 51.275 51.275 51.825 -0.550 RESID 38 (N): CB 37.258 37.258 40.243 -2.985 RESID 38 (N): H 6.515 6.515 6.972 -0.457 RESID 39 (N): N 117.638 117.638 117.887 -0.249 RESID 39 (N): HA 4.354 4.354 4.467 -0.113 RESID 39 (N): C 173.003 173.003 174.704 -1.701 RESID 39 (N): CA 54.843 54.843 55.112 -0.269 RESID 39 (N): CB 37.196 37.196 37.378 -0.182 RESID 39 (N): H 7.890 7.890 7.603 0.287 RESID 40 (W): N 114.019 114.019 113.303 0.716 RESID 40 (W): HA 4.188 4.188 4.141 0.047 RESID 40 (W): C 177.846 177.846 175.369 2.477 RESID 40 (W): CA 57.367 57.367 58.252 -0.885 RESID 40 (W): CB 24.803 24.803 26.372 -1.569 RESID 40 (W): H 8.359 8.359 7.857 0.502 RESID 41 (S): N 114.771 114.771 113.161 1.610 RESID 41 (S): HA 4.101 4.101 4.447 -0.346 RESID 41 (S): C 174.912 174.912 174.956 -0.044 RESID 41 (S): CA 61.121 61.121 60.080 1.041 RESID 41 (S): CB 64.278 64.278 64.663 -0.385 RESID 41 (S): H 7.723 7.723 7.906 -0.183 RESID 42 (T): N 110.598 110.598 117.406 -6.808 RESID 42 (T): HA 4.619 4.619 4.394 0.225 RESID 42 (T): C 173.710 173.710 173.305 0.405 RESID 42 (T): CA 59.875 59.875 60.548 -0.673 RESID 42 (T): CB 71.080 71.080 69.650 1.430 RESID 42 (T): H 7.033 7.033 7.783 -0.750 RESID 43 (K): HA 4.798 4.798 4.660 0.138 RESID 43 (K): CA 55.182 55.182 55.314 -0.132 RESID 43 (K): CB 33.180 33.180 32.412 0.768 RESID 44 (I): N 128.159 128.159 126.134 2.025 RESID 44 (I): HA 4.665 4.665 4.371 0.294 RESID 44 (I): CA 58.649 58.649 59.362 -0.714 RESID 44 (I): CB 40.546 40.546 38.490 2.056 RESID 44 (I): H 9.723 9.723 8.253 1.470 RESID 45 (P): HA 4.326 4.326 4.585 -0.259 RESID 45 (P): C 176.008 176.008 176.121 -0.113 RESID 45 (P): CA 63.150 63.150 62.404 0.746 RESID 45 (P): CB 32.071 32.071 32.344 -0.273 RESID 46 (L): N 122.618 122.618 124.979 -2.361 RESID 46 (L): HA 4.524 4.524 4.370 0.154 RESID 46 (L): CA 55.779 55.779 54.290 1.489 RESID 46 (L): CB 42.887 42.887 42.563 0.324 RESID 46 (L): H 8.210 8.210 8.348 -0.138 RESID 47 (I): N 119.997 119.997 125.731 -5.734 RESID 47 (I): HA 4.386 4.386 3.976 0.410 RESID 47 (I): C 175.817 175.817 175.875 -0.058 RESID 47 (I): CA 59.462 59.462 60.733 -1.271 RESID 47 (I): CB 39.566 39.566 37.069 2.497 RESID 47 (I): H 8.719 8.719 8.161 0.558 RESID 48 (K): N 127.735 127.735 128.928 -1.193 RESID 48 (K): HA 3.938 3.938 3.719 0.219 RESID 48 (K): C 176.291 176.291 175.900 0.391 RESID 48 (K): CA 56.688 56.688 56.620 0.068 RESID 48 (K): CB 32.749 32.749 32.433 0.316 RESID 48 (K): H 8.656 8.656 8.482 0.174 RESID 49 (S): N 122.161 122.161 120.217 1.944 RESID 49 (S): HA 4.395 4.395 4.538 -0.143 RESID 49 (S): C 173.923 173.923 174.802 -0.879 RESID 49 (S): CA 56.646 56.646 57.158 -0.512 RESID 49 (S): CB 63.123 63.123 64.698 -1.575 RESID 49 (S): H 8.629 8.629 8.404 0.225 RESID 50 (H): HA 4.065 4.065 4.392 -0.327 RESID 50 (H): CA 58.070 58.070 58.179 -0.109 RESID 50 (H): CB 27.571 27.571 30.151 -2.580 RESID 51 (N): HA 4.731 4.731 4.626 0.105 RESID 51 (N): CA 53.837 53.837 53.970 -0.133 RESID 51 (N): CB 39.159 39.159 40.038 -0.879 RESID 52 (D): N 119.232 119.232 115.592 3.640 RESID 52 (D): HA 4.982 4.982 4.661 0.321 RESID 52 (D): C 174.161 174.161 174.702 -0.541 RESID 52 (D): CA 53.613 53.613 53.550 0.063 RESID 52 (D): CB 43.595 43.595 43.284 0.311 RESID 52 (D): H 8.011 8.011 7.596 0.415 RESID 53 (F): N 118.122 118.122 119.071 -0.949 RESID 53 (F): HA 5.186 5.186 4.697 0.489 RESID 53 (F): C 175.296 175.296 175.803 -0.507 RESID 53 (F): CA 57.446 57.446 59.404 -1.958 RESID 53 (F): CB 41.963 41.963 40.260 1.703 RESID 53 (F): H 8.516 8.516 8.443 0.073 RESID 54 (V): N 118.602 118.602 115.819 2.783 RESID 54 (V): HA 5.337 5.337 5.348 -0.011 RESID 54 (V): CA 60.386 60.386 60.247 0.139 RESID 54 (V): CB 36.684 36.684 36.005 0.679 RESID 54 (V): H 9.350 9.350 8.935 0.415 RESID 55 (A): HA 4.728 4.728 4.929 -0.201 RESID 55 (A): C 174.798 174.798 175.612 -0.814 RESID 55 (A): CA 50.792 50.792 50.873 -0.081 RESID 55 (A): CB 21.382 21.382 22.212 -0.830 RESID 56 (I): N 121.147 121.147 126.287 -5.140 RESID 56 (I): HA 4.543 4.543 4.093 0.450 RESID 56 (I): C 175.528 175.528 175.452 0.076 RESID 56 (I): CA 60.901 60.901 61.068 -0.167 RESID 56 (I): CB 38.343 38.343 37.471 0.872 RESID 56 (I): H 8.218 8.218 8.585 -0.367 RESID 57 (L): N 127.262 127.262 127.161 0.101 RESID 57 (L): HA 4.529 4.529 4.426 0.103 RESID 57 (L): C 175.136 175.136 175.717 -0.581 RESID 57 (L): CA 52.714 52.714 53.372 -0.658 RESID 57 (L): CB 45.291 45.291 43.326 1.965 RESID 57 (L): H 8.808 8.808 8.438 0.370 RESID 58 (D): N 124.321 124.321 119.593 4.728 RESID 58 (D): HA 4.650 4.650 4.664 -0.014 RESID 58 (D): C 174.919 174.919 174.220 0.699 RESID 58 (D): CA 52.987 52.987 53.143 -0.156 RESID 58 (D): CB 39.673 39.673 40.328 -0.655 RESID 58 (D): H 8.593 8.593 8.259 0.334 RESID 59 (L): N 123.969 123.969 123.118 0.851 RESID 59 (L): HA 4.572 4.572 4.734 -0.162 RESID 59 (L): C 175.046 175.046 175.296 -0.250 RESID 59 (L): CA 50.964 50.964 50.668 0.296 RESID 59 (L): CB 42.953 42.953 42.507 0.446 RESID 59 (L): H 7.685 7.685 7.862 -0.177 RESID 60 (P): HA 4.628 4.628 4.309 0.319 RESID 60 (P): C 175.565 175.565 176.344 -0.779 RESID 60 (P): CA 61.577 61.577 64.216 -2.639 RESID 60 (P): CB 32.705 32.705 32.496 0.209 RESID 61 (E): N 119.228 119.228 117.009 2.219 RESID 61 (E): HA 3.887 3.887 4.507 -0.620 RESID 61 (E): C 176.144 176.144 175.240 0.904 RESID 61 (E): CA 57.488 57.488 56.292 1.196 RESID 61 (E): CB 30.276 30.276 31.967 -1.691 RESID 61 (E): H 8.507 8.507 8.115 0.392 RESID 62 (G): N 111.560 111.560 113.599 -2.039 RESID 62 (G): C 171.300 171.300 172.347 -1.047 RESID 62 (G): CA 43.532 43.532 45.615 -2.083 RESID 62 (G): H 8.831 8.831 8.392 0.439 RESID 63 (E): N 119.060 119.060 123.227 -4.167 RESID 63 (E): HA 4.857 4.857 4.669 0.188 RESID 63 (E): C 175.572 175.572 174.207 1.365 RESID 63 (E): CA 54.917 54.917 55.180 -0.263 RESID 63 (E): CB 31.372 31.372 31.944 -0.572 RESID 63 (E): H 8.015 8.015 8.159 -0.144 RESID 64 (H): N 121.537 121.537 122.684 -1.147 RESID 64 (H): HA 4.852 4.852 5.126 -0.274 RESID 64 (H): C 174.629 174.629 174.093 0.536 RESID 64 (H): CA 55.046 55.046 55.298 -0.252 RESID 64 (H): CB 34.139 34.139 33.086 1.053 RESID 64 (H): H 8.832 8.832 9.262 -0.430 RESID 65 (Q): N 121.618 121.618 119.623 1.995 RESID 65 (Q): HA 5.705 5.705 5.300 0.405 RESID 65 (Q): C 176.317 176.317 175.574 0.743 RESID 65 (Q): CA 53.957 53.957 55.302 -1.345 RESID 65 (Q): CB 32.362 32.362 32.233 0.129 RESID 65 (Q): H 8.684 8.684 8.437 0.247 RESID 66 (Y): N 116.465 116.465 115.778 0.687 RESID 66 (Y): HA 5.317 5.317 5.031 0.286 RESID 66 (Y): C 171.716 171.716 173.016 -1.300 RESID 66 (Y): CA 56.868 56.868 56.676 0.192 RESID 66 (Y): CB 41.007 41.007 40.816 0.191 RESID 66 (Y): H 8.943 8.943 9.130 -0.187 RESID 67 (K): N 119.934 119.934 116.279 3.655 RESID 67 (K): HA 4.524 4.524 5.115 -0.591 RESID 67 (K): C 173.050 173.050 175.001 -1.951 RESID 67 (K): CA 57.695 57.695 54.156 3.539 RESID 67 (K): CB 36.637 36.637 37.702 -1.065 RESID 67 (K): H 9.087 9.087 8.213 0.874 RESID 68 (F): N 120.459 120.459 118.574 1.885 RESID 68 (F): HA 5.512 5.512 4.943 0.569 RESID 68 (F): C 173.807 173.807 174.803 -0.996 RESID 68 (F): CA 57.137 57.137 56.566 0.571 RESID 68 (F): CB 40.781 40.781 41.941 -1.160 RESID 68 (F): H 7.962 7.962 8.515 -0.553 RESID 69 (F): N 125.179 125.179 124.215 0.964 RESID 69 (F): HA 4.716 4.716 4.854 -0.138 RESID 69 (F): C 174.473 174.473 173.706 0.767 RESID 69 (F): CA 56.297 56.297 55.862 0.435 RESID 69 (F): CB 40.746 40.746 41.370 -0.624 RESID 69 (F): H 8.836 8.836 8.679 0.157 RESID 70 (V): N 127.072 127.072 126.954 0.118 RESID 70 (V): HA 4.389 4.389 4.505 -0.116 RESID 70 (V): C 175.646 175.646 175.539 0.107 RESID 70 (V): CA 60.703 60.703 60.843 -0.140 RESID 70 (V): CB 33.685 33.685 34.152 -0.467 RESID 70 (V): H 8.750 8.750 8.236 0.514 RESID 71 (D): N 129.004 129.004 129.907 -0.903 RESID 71 (D): HA 4.281 4.281 4.151 0.130 RESID 71 (D): C 176.141 176.141 176.098 0.043 RESID 71 (D): CA 55.751 55.751 55.049 0.702 RESID 71 (D): CB 39.670 39.670 39.966 -0.296 RESID 71 (D): H 8.968 8.968 8.727 0.241 RESID 72 (G): N 100.892 100.892 103.581 -2.689 RESID 72 (G): C 173.156 173.156 173.239 -0.083 RESID 72 (G): CA 45.467 45.467 44.844 0.623 RESID 72 (G): H 7.532 7.532 8.203 -0.671 RESID 73 (Q): N 117.670 117.670 117.510 0.160 RESID 73 (Q): HA 4.521 4.521 4.440 0.081 RESID 73 (Q): C 174.015 174.015 174.569 -0.554 RESID 73 (Q): CA 53.315 53.315 53.522 -0.207 RESID 73 (Q): CB 31.897 31.897 31.961 -0.064 RESID 73 (Q): H 6.972 6.972 7.230 -0.258 RESID 74 (W): N 124.138 124.138 124.206 -0.068 RESID 74 (W): HA 5.693 5.693 5.202 0.491 RESID 74 (W): C 177.147 177.147 177.261 -0.114 RESID 74 (W): CA 57.020 57.020 56.949 0.071 RESID 74 (W): CB 30.432 30.432 29.946 0.486 RESID 74 (W): H 8.989 8.989 8.523 0.466 RESID 75 (V): N 123.056 123.056 120.932 2.124 RESID 75 (V): HA 4.940 4.940 4.808 0.132 RESID 75 (V): C 172.513 172.513 174.303 -1.790 RESID 75 (V): CA 61.024 61.024 59.909 1.115 RESID 75 (V): CB 36.364 36.364 35.326 1.038 RESID 75 (V): H 9.824 9.824 8.340 1.484 RESID 76 (H): N 120.174 120.174 118.647 1.527 RESID 76 (H): HA 5.581 5.581 5.234 0.347 RESID 76 (H): C 173.141 173.141 173.812 -0.671 RESID 76 (H): CA 54.214 54.214 54.149 0.065 RESID 76 (H): CB 32.942 32.942 32.474 0.468 RESID 76 (H): H 7.732 7.732 8.446 -0.714 RESID 77 (D): N 121.468 121.468 121.703 -0.235 RESID 77 (D): HA 5.148 5.148 4.944 0.204 RESID 77 (D): C 177.178 177.178 175.870 1.308 RESID 77 (D): CA 50.586 50.586 50.448 0.138 RESID 77 (D): CB 42.265 42.265 42.782 -0.517 RESID 77 (D): H 10.724 10.724 8.863 1.861 RESID 78 (P): HA 4.561 4.561 4.582 -0.021 RESID 78 (P): C 177.474 177.474 177.196 0.278 RESID 78 (P): CA 64.070 64.070 64.110 -0.040 RESID 78 (P): CB 32.341 32.341 32.404 -0.063 RESID 79 (S): N 116.156 116.156 113.638 2.518 RESID 79 (S): HA 4.516 4.516 4.492 0.024 RESID 79 (S): C 173.815 173.815 174.585 -0.770 RESID 79 (S): CA 59.325 59.325 59.739 -0.414 RESID 79 (S): CB 63.859 63.859 63.928 -0.069 RESID 79 (S): H 8.891 8.891 8.366 0.525 RESID 80 (E): N 122.460 122.460 120.529 1.931 RESID 80 (E): HA 5.007 5.007 4.768 0.239 RESID 80 (E): CA 53.408 53.408 53.839 -0.430 RESID 80 (E): CB 30.595 30.595 30.696 -0.101 RESID 80 (E): H 7.367 7.367 7.831 -0.464 RESID 81 (P): HA 4.481 4.481 4.588 -0.107 RESID 81 (P): C 177.067 177.067 176.023 1.044 RESID 81 (P): CA 63.751 63.751 62.972 0.779 RESID 81 (P): CB 32.526 32.526 32.571 -0.044 RESID 82 (V): N 114.124 114.124 116.552 -2.428 RESID 82 (V): HA 5.595 5.595 5.131 0.464 RESID 82 (V): C 175.730 175.730 174.568 1.162 RESID 82 (V): CA 58.539 58.539 59.005 -0.466 RESID 82 (V): CB 36.666 36.666 35.188 1.478 RESID 82 (V): H 8.192 8.192 8.016 0.176 RESID 83 (V): N 117.870 117.870 119.317 -1.447 RESID 83 (V): HA 4.441 4.441 4.737 -0.296 RESID 83 (V): C 172.570 172.570 174.681 -2.111 RESID 83 (V): CA 59.813 59.813 59.459 0.354 RESID 83 (V): CB 35.576 35.576 35.088 0.488 RESID 83 (V): H 8.911 8.911 8.808 0.103 RESID 84 (T): N 120.137 120.137 115.706 4.431 RESID 84 (T): HA 4.783 4.783 4.903 -0.120 RESID 84 (T): C 175.257 175.257 174.335 0.922 RESID 84 (T): CA 61.934 61.934 61.228 0.706 RESID 84 (T): CB 68.748 68.748 69.652 -0.904 RESID 84 (T): H 8.228 8.228 8.163 0.065 RESID 85 (S): N 125.178 125.178 120.207 4.971 RESID 85 (S): HA 4.552 4.552 4.352 0.200 RESID 85 (S): C 176.875 176.875 176.399 0.476 RESID 85 (S): CA 57.286 57.286 58.413 -1.127 RESID 85 (S): CB 66.744 66.744 63.920 2.824 RESID 85 (S): H 9.641 9.641 8.354 1.287 RESID 86 (Q): N 121.080 121.080 121.532 -0.452 RESID 86 (Q): HA 4.113 4.113 4.142 -0.029 RESID 86 (Q): C 176.393 176.393 176.797 -0.404 RESID 86 (Q): CA 58.290 58.290 58.155 0.135 RESID 86 (Q): CB 28.443 28.443 28.119 0.325 RESID 86 (Q): H 9.379 9.379 8.873 0.506 RESID 87 (L): N 117.582 117.582 119.048 -1.466 RESID 87 (L): HA 4.290 4.290 4.284 0.006 RESID 87 (L): C 175.023 175.023 177.096 -2.073 RESID 87 (L): CA 54.320 54.320 55.057 -0.737 RESID 87 (L): CB 44.277 44.277 42.581 1.696 RESID 87 (L): H 7.352 7.352 7.589 -0.237 RESID 88 (G): N 106.852 106.852 105.911 0.941 RESID 88 (G): C 174.437 174.437 173.589 0.848 RESID 88 (G): CA 44.892 44.892 45.001 -0.109 RESID 88 (G): H 7.942 7.942 7.550 0.392 RESID 89 (T): N 109.212 109.212 111.786 -2.574 RESID 89 (T): HA 4.520 4.520 4.464 0.056 RESID 89 (T): C 172.232 172.232 174.276 -2.044 RESID 89 (T): CA 58.639 58.639 59.955 -1.316 RESID 89 (T): CB 70.922 70.922 70.128 0.794 RESID 89 (T): H 7.086 7.086 7.460 -0.374 RESID 90 (I): N 121.192 121.192 125.131 -3.939 RESID 90 (I): HA 4.346 4.346 4.552 -0.206 RESID 90 (I): CA 60.578 60.578 60.523 0.055 RESID 90 (I): CB 38.022 38.022 37.109 0.913 RESID 90 (I): H 8.529 8.529 8.528 0.001 RESID 91 (N): N 123.832 123.832 123.495 0.337 RESID 91 (N): HA 5.331 5.331 5.294 0.037 RESID 91 (N): C 175.606 175.606 173.462 2.144 RESID 91 (N): CA 50.679 50.679 51.500 -0.821 RESID 91 (N): CB 42.029 42.029 43.064 -1.035 RESID 91 (N): H 8.813 8.813 8.764 0.049 RESID 92 (N): N 114.977 114.977 117.083 -2.106 RESID 92 (N): HA 5.730 5.730 5.245 0.485 RESID 92 (N): C 173.714 173.714 173.363 0.351 RESID 92 (N): CA 54.557 54.557 52.758 1.799 RESID 92 (N): CB 42.275 42.275 41.330 0.945 RESID 92 (N): H 8.693 8.693 8.248 0.445 RESID 93 (L): N 120.049 120.049 123.680 -3.631 RESID 93 (L): HA 5.339 5.339 5.001 0.338 RESID 93 (L): C 175.937 175.937 175.318 0.619 RESID 93 (L): CA 53.394 53.394 54.219 -0.825 RESID 93 (L): CB 47.237 47.237 45.553 1.684 RESID 93 (L): H 7.589 7.589 8.016 -0.427 RESID 94 (I): N 124.644 124.644 126.885 -2.241 RESID 94 (I): HA 4.893 4.893 4.621 0.272 RESID 94 (I): C 172.070 172.070 173.856 -1.786 RESID 94 (I): CA 59.250 59.250 59.961 -0.711 RESID 94 (I): CB 42.095 42.095 42.061 0.034 RESID 94 (I): H 9.266 9.266 9.491 -0.225 RESID 95 (H): N 126.857 126.857 126.812 0.045 RESID 95 (H): HA 5.137 5.137 5.125 0.012 RESID 95 (H): C 174.569 174.569 174.370 0.199 RESID 95 (H): CA 54.357 54.357 54.059 0.298 RESID 95 (H): CB 31.183 31.183 32.498 -1.315 RESID 95 (H): H 8.704 8.704 8.542 0.162 RESID 96 (V): N 128.553 128.553 123.079 5.474 RESID 96 (V): HA 4.149 4.149 4.367 -0.218 RESID 96 (V): C 175.533 175.533 175.199 0.334 RESID 96 (V): CA 62.493 62.493 60.986 1.507 RESID 96 (V): CB 32.371 32.371 32.700 -0.329 RESID 96 (V): H 9.101 9.101 8.627 0.474 RESID 97 (K): N 128.639 128.639 127.324 1.315 RESID 97 (K): HA 4.581 4.581 4.562 0.019 RESID 97 (K): C 176.045 176.045 175.438 0.607 RESID 97 (K): CA 55.149 55.149 54.919 0.230 RESID 97 (K): CB 34.664 34.664 34.332 0.332 RESID 97 (K): H 8.715 8.715 8.645 0.070 RESID 98 (K): N 122.779 122.779 124.982 -2.203 RESID 98 (K): HA 4.150 4.150 4.565 -0.415 RESID 98 (K): C 176.953 176.953 176.820 0.133 RESID 98 (K): CA 57.297 57.297 56.522 0.775 RESID 98 (K): CB 32.857 32.857 31.448 1.409 RESID 98 (K): H 8.736 8.736 8.703 0.033 RESID 99 (S): N 116.779 116.779 119.714 -2.935 RESID 99 (S): HA 4.378 4.378 4.389 -0.011 RESID 99 (S): C 174.365 174.365 174.512 -0.147 RESID 99 (S): CA 58.599 58.599 60.899 -2.300 RESID 99 (S): CB 63.763 63.763 63.047 0.716 RESID 99 (S): H 8.394 8.394 8.465 -0.071 RESID 100 (D): N 122.456 122.456 119.762 2.694 RESID 100 (D): HA 4.542 4.542 4.609 -0.067 RESID 100 (D): C 175.829 175.829 177.009 -1.180 RESID 100 (D): CA 54.888 54.888 56.099 -1.210 RESID 100 (D): CB 40.971 40.971 41.238 -0.267 RESID 100 (D): H 8.289 8.289 8.388 -0.099 RESID 101 (F): N 118.610 118.610 118.522 0.088 RESID 101 (F): HA 4.605 4.605 4.430 0.175 RESID 101 (F): C 175.336 175.336 176.617 -1.281 RESID 101 (F): CA 57.475 57.475 59.750 -2.275 RESID 101 (F): CB 39.632 39.632 40.393 -0.761 RESID 101 (F): H 7.920 7.920 7.621 0.299 RESID 102 (E): N 122.036 122.036 119.171 2.865 RESID 102 (E): HA 4.210 4.210 4.215 -0.005 RESID 102 (E): CA 56.356 56.356 57.726 -1.370 RESID 102 (E): CB 30.629 30.629 29.245 1.384 RESID 102 (E): H 8.133 8.133 7.859 0.274 RESID 103 (V): N 120.634 120.634 120.631 0.003 RESID 103 (V): HA 4.050 4.050 3.863 0.187 RESID 103 (V): CA 61.837 61.837 62.492 -0.655 RESID 103 (V): CB 33.191 33.191 31.758 1.433 RESID 103 (V): H 7.929 7.929 7.516 0.413 RESID 104 (F): N 124.373 124.373 125.234 -0.861 RESID 104 (F): HA 4.727 4.727 4.515 0.212 RESID 104 (F): C 174.547 174.547 175.938 -1.391 RESID 104 (F): CA 57.194 57.194 57.693 -0.499 RESID 104 (F): CB 39.987 39.987 38.807 1.180 RESID 104 (F): H 8.343 8.343 8.241 0.102 N HA C CA CB H RESID 3 (M): -0.971 0.303 0.582 0.542 0.897 -0.085 RESID 4 (G): 2.935 ----- 1.197 0.926 ----- 0.141 RESID 5 (I): 5.490 -0.456 1.845 1.727 -1.383 -0.096 RESID 6 (R): 2.450 -0.130 0.888 0.133 -1.548 -0.081 RESID 7 (N): -2.594 -0.100 ----- 0.154 0.321 -0.056 RESID 8 (S): -2.855 -0.073 2.621 0.070 -0.594 -0.097 RESID 9 (D): -1.173 -0.351 2.053 -0.448 -1.386 -0.199 RESID 10 (S): -1.599 -0.113 1.229 -0.137 -0.558 -0.256 RESID 11 (V): -3.811 0.026 -0.011 -0.748 0.448 -0.461 RESID 12 (K): -2.437 ----- ----- 0.570 -0.762 0.033 RESID 13 (P): ----- -0.023 0.854 0.381 0.313 ----- RESID 14 (T): 2.451 0.156 0.484 -1.417 0.785 0.089 RESID 15 (Q): 0.654 -0.087 -0.481 1.021 0.013 0.276 RESID 16 (Q): 2.485 0.145 -1.196 -1.847 0.838 -0.026 RESID 17 (A): 2.968 0.208 -0.783 -0.499 1.560 0.444 RESID 18 (R): -4.911 0.395 -0.957 -1.583 1.344 0.448 RESID 19 (P): ----- 0.234 0.027 0.688 -0.251 ----- RESID 20 (T): 5.620 -0.305 -0.595 1.742 -0.475 0.973 RESID 21 (V): -0.933 -0.278 0.521 0.879 -0.920 0.064 RESID 22 (I): 1.213 -0.169 -0.677 -0.606 -0.579 -0.053 RESID 23 (R): -0.951 0.400 -0.876 -0.892 1.149 -0.002 RESID 24 (W): -4.978 0.105 3.645 0.108 -0.545 -0.085 RESID 25 (S): 2.141 0.310 ----- 1.615 0.752 0.693 RESID 26 (E): ----- -0.042 0.162 -1.342 -1.302 ----- RESID 27 (G): 0.670 ----- -0.861 -0.248 ----- -0.004 RESID 28 (G): 0.098 ----- -1.360 -0.169 ----- -0.042 RESID 29 (K): 2.059 0.165 0.449 0.720 0.559 1.729 RESID 30 (E): 2.141 -0.188 -0.808 1.067 1.887 0.794 RESID 31 (V): 1.479 -0.366 -1.108 1.049 1.485 -0.520 RESID 32 (F): 0.569 0.238 0.390 -1.163 0.399 0.231 RESID 33 (I): -2.982 0.283 0.191 -0.039 1.251 0.728 RESID 34 (S): -3.189 -0.539 -1.419 0.602 1.097 0.284 RESID 35 (G): -1.325 ----- -0.064 1.907 ----- -1.207 RESID 36 (S): -1.472 -0.711 0.619 0.208 -0.995 1.027 RESID 37 (F): 0.168 0.057 -0.272 -1.449 -0.329 -0.710 RESID 38 (N): 4.111 0.317 1.561 -0.550 -2.985 -0.457 RESID 39 (N): -0.249 -0.113 -1.701 -0.269 -0.182 0.287 RESID 40 (W): 0.716 0.047 2.477 -0.885 -1.569 0.502 RESID 41 (S): 1.610 -0.346 -0.044 1.041 -0.385 -0.183 RESID 42 (T): -6.808 0.225 0.405 -0.673 1.430 -0.750 RESID 43 (K): ----- 0.138 ----- -0.132 0.768 ----- RESID 44 (I): 2.025 0.294 ----- -0.714 2.056 1.470 RESID 45 (P): ----- -0.259 -0.113 0.746 -0.273 ----- RESID 46 (L): -2.361 0.154 ----- 1.489 0.324 -0.138 RESID 47 (I): -5.734 0.410 -0.058 -1.271 2.497 0.558 RESID 48 (K): -1.193 0.219 0.391 0.068 0.316 0.174 RESID 49 (S): 1.944 -0.143 -0.879 -0.512 -1.575 0.225 RESID 50 (H): ----- -0.327 ----- -0.109 -2.580 ----- RESID 51 (N): ----- 0.105 ----- -0.133 -0.879 ----- RESID 52 (D): 3.640 0.321 -0.541 0.063 0.311 0.415 RESID 53 (F): -0.949 0.489 -0.507 -1.958 1.703 0.073 RESID 54 (V): 2.783 -0.011 ----- 0.139 0.679 0.415 RESID 55 (A): ----- -0.201 -0.814 -0.081 -0.830 ----- RESID 56 (I): -5.140 0.450 0.076 -0.167 0.872 -0.367 RESID 57 (L): 0.101 0.103 -0.581 -0.658 1.965 0.370 RESID 58 (D): 4.728 -0.014 0.699 -0.156 -0.655 0.334 RESID 59 (L): 0.851 -0.162 -0.250 0.296 0.446 -0.177 RESID 60 (P): ----- 0.319 -0.779 -2.639 0.209 ----- RESID 61 (E): 2.219 -0.620 0.904 1.196 -1.691 0.392 RESID 62 (G): -2.039 ----- -1.047 -2.083 ----- 0.439 RESID 63 (E): -4.167 0.188 1.365 -0.263 -0.572 -0.144 RESID 64 (H): -1.147 -0.274 0.536 -0.252 1.053 -0.430 RESID 65 (Q): 1.995 0.405 0.743 -1.345 0.129 0.247 RESID 66 (Y): 0.687 0.286 -1.300 0.192 0.191 -0.187 RESID 67 (K): 3.655 -0.591 -1.951 3.539 -1.065 0.874 RESID 68 (F): 1.885 0.569 -0.996 0.571 -1.160 -0.553 RESID 69 (F): 0.964 -0.138 0.767 0.435 -0.624 0.157 RESID 70 (V): 0.118 -0.116 0.107 -0.140 -0.467 0.514 RESID 71 (D): -0.903 0.130 0.043 0.702 -0.296 0.241 RESID 72 (G): -2.689 ----- -0.083 0.623 ----- -0.671 RESID 73 (Q): 0.160 0.081 -0.554 -0.207 -0.064 -0.258 RESID 74 (W): -0.068 0.491 -0.114 0.071 0.486 0.466 RESID 75 (V): 2.124 0.132 -1.790 1.115 1.038 1.484 RESID 76 (H): 1.527 0.347 -0.671 0.065 0.468 -0.714 RESID 77 (D): -0.235 0.204 1.308 0.138 -0.517 1.861 RESID 78 (P): ----- -0.021 0.278 -0.040 -0.063 ----- RESID 79 (S): 2.518 0.024 -0.770 -0.414 -0.069 0.525 RESID 80 (E): 1.931 0.239 ----- -0.430 -0.101 -0.464 RESID 81 (P): ----- -0.107 1.044 0.779 -0.044 ----- RESID 82 (V): -2.428 0.464 1.162 -0.466 1.478 0.176 RESID 83 (V): -1.447 -0.296 -2.111 0.354 0.488 0.103 RESID 84 (T): 4.431 -0.120 0.922 0.706 -0.904 0.065 RESID 85 (S): 4.971 0.200 0.476 -1.127 2.824 1.287 RESID 86 (Q): -0.452 -0.029 -0.404 0.135 0.325 0.506 RESID 87 (L): -1.466 0.006 -2.073 -0.737 1.696 -0.237 RESID 88 (G): 0.941 ----- 0.848 -0.109 ----- 0.392 RESID 89 (T): -2.574 0.056 -2.044 -1.316 0.794 -0.374 RESID 90 (I): -3.939 -0.206 ----- 0.055 0.913 0.001 RESID 91 (N): 0.337 0.037 2.144 -0.821 -1.035 0.049 RESID 92 (N): -2.106 0.485 0.351 1.799 0.945 0.445 RESID 93 (L): -3.631 0.338 0.619 -0.825 1.684 -0.427 RESID 94 (I): -2.241 0.272 -1.786 -0.711 0.034 -0.225 RESID 95 (H): 0.045 0.012 0.199 0.298 -1.315 0.162 RESID 96 (V): 5.474 -0.218 0.334 1.507 -0.329 0.474 RESID 97 (K): 1.315 0.019 0.607 0.230 0.332 0.070 RESID 98 (K): -2.203 -0.415 0.133 0.775 1.409 0.033 RESID 99 (S): -2.935 -0.011 -0.147 -2.300 0.716 -0.071 RESID 100 (D): 2.694 -0.067 -1.180 -1.210 -0.267 -0.099 RESID 101 (F): 0.088 0.175 -1.281 -2.275 -0.761 0.299 RESID 102 (E): 2.865 -0.005 ----- -1.370 1.384 0.274 RESID 103 (V): 0.003 0.187 ----- -0.655 1.433 0.413 RESID 104 (F): -0.861 0.212 -1.391 -0.499 1.180 0.102 DATA CS_STAT_INFO N RMS: 2.751 ppm Count: 92 Average Difference: 0.019 +/- 2.766 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 108 Average Difference: -0.015 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 1.105 ppm Count: 90 Average Difference: 0.010 +/- 1.111 ppm DATA CS_STAT_INFO CA RMS: 1.011 ppm Count: 103 Average Difference: 0.074 +/- 1.013 ppm DATA CS_STAT_INFO CB RMS: 1.092 ppm Count: 96 Average Difference: -0.149 +/- 1.087 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 92 Average Difference: -0.139 +/- 0.542 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): N 116.886 116.886 127.677 -10.791 RESID 2 (A): HA 4.355 4.355 4.854 -0.499 RESID 2 (A): C 177.706 177.706 176.850 0.856 RESID 2 (A): CA 52.606 52.606 51.787 0.819 RESID 2 (A): CB 19.392 19.392 20.353 -0.961 RESID 2 (A): H 7.160 7.160 8.233 -1.073 RESID 3 (M): N 119.671 119.671 120.317 -0.646 RESID 3 (M): HA 4.477 4.477 4.690 -0.213 RESID 3 (M): C 176.670 176.670 175.758 0.912 RESID 3 (M): CA 55.587 55.587 55.732 -0.145 RESID 3 (M): CB 32.898 32.898 34.666 -1.768 RESID 3 (M): H 8.525 8.525 8.617 -0.092 RESID 4 (G): N 110.196 110.196 111.011 -0.815 RESID 4 (G): C 173.834 173.834 172.903 0.931 RESID 4 (G): CA 45.322 45.322 44.448 0.874 RESID 4 (G): H 8.395 8.395 8.298 0.097 RESID 5 (I): N 120.204 120.204 118.049 2.155 RESID 5 (I): HA 4.185 4.185 4.761 -0.576 RESID 5 (I): C 176.241 176.241 174.936 1.305 RESID 5 (I): CA 61.105 61.105 60.544 0.561 RESID 5 (I): CB 38.877 38.877 39.705 -0.828 RESID 5 (I): H 7.986 7.986 8.224 -0.238 RESID 6 (R): N 125.289 125.289 124.441 0.848 RESID 6 (R): HA 4.371 4.371 4.582 -0.211 RESID 6 (R): C 175.963 175.963 174.780 1.183 RESID 6 (R): CA 55.901 55.901 55.029 0.872 RESID 6 (R): CB 30.913 30.913 32.583 -1.670 RESID 6 (R): H 8.464 8.464 8.601 -0.137 RESID 7 (N): N 120.955 120.955 119.122 1.833 RESID 7 (N): HA 4.702 4.702 5.020 -0.318 RESID 7 (N): CA 53.489 53.489 52.853 0.635 RESID 7 (N): CB 38.921 38.921 40.151 -1.230 RESID 7 (N): H 8.552 8.552 8.678 -0.126 RESID 8 (S): N 116.049 116.049 115.677 0.372 RESID 8 (S): HA 4.418 4.418 4.473 -0.055 RESID 8 (S): C 174.411 174.411 172.917 1.494 RESID 8 (S): CA 58.729 58.729 58.141 0.588 RESID 8 (S): CB 63.748 63.748 64.714 -0.966 RESID 8 (S): H 8.369 8.369 8.165 0.204 RESID 9 (D): N 122.115 122.115 121.990 0.125 RESID 9 (D): HA 4.631 4.631 4.707 -0.076 RESID 9 (D): C 176.309 176.309 175.221 1.088 RESID 9 (D): CA 54.633 54.633 54.844 -0.211 RESID 9 (D): CB 41.099 41.099 40.370 0.729 RESID 9 (D): H 8.336 8.336 8.431 -0.095 RESID 10 (S): N 115.473 115.473 117.111 -1.638 RESID 10 (S): HA 4.427 4.427 4.490 -0.063 RESID 10 (S): C 174.344 174.344 172.457 1.887 RESID 10 (S): CA 58.568 58.568 57.519 1.049 RESID 10 (S): CB 63.894 63.894 64.700 -0.806 RESID 10 (S): H 8.140 8.140 7.773 0.367 RESID 11 (V): N 121.765 121.765 121.768 -0.003 RESID 11 (V): HA 4.111 4.111 3.880 0.231 RESID 11 (V): C 175.840 175.840 176.241 -0.401 RESID 11 (V): CA 62.225 62.225 63.474 -1.249 RESID 11 (V): CB 32.578 32.578 32.085 0.493 RESID 11 (V): H 8.044 8.044 8.248 -0.204 RESID 12 (K): N 126.665 126.665 127.770 -1.105 RESID 12 (K): CA 54.152 54.152 53.181 0.971 RESID 12 (K): CB 32.576 32.576 32.771 -0.195 RESID 12 (K): H 8.357 8.357 7.961 0.396 RESID 13 (P): HA 4.487 4.487 4.433 0.054 RESID 13 (P): C 177.048 177.048 176.278 0.770 RESID 13 (P): CA 63.143 63.143 62.645 0.498 RESID 13 (P): CB 32.185 32.185 31.758 0.427 RESID 14 (T): N 114.592 114.592 112.474 2.118 RESID 14 (T): HA 4.280 4.280 4.100 0.180 RESID 14 (T): C 174.490 174.490 174.197 0.293 RESID 14 (T): CA 62.033 62.033 63.351 -1.318 RESID 14 (T): CB 69.818 69.818 68.525 1.293 RESID 14 (T): H 8.235 8.235 8.139 0.096 RESID 15 (Q): N 122.606 122.606 125.556 -2.950 RESID 15 (Q): HA 4.370 4.370 4.535 -0.165 RESID 15 (Q): C 175.455 175.455 175.889 -0.434 RESID 15 (Q): CA 55.624 55.624 54.334 1.290 RESID 15 (Q): CB 29.713 29.713 30.053 -0.340 RESID 15 (Q): H 8.382 8.382 8.278 0.104 RESID 16 (Q): N 122.140 122.140 118.179 3.961 RESID 16 (Q): HA 4.287 4.287 4.062 0.225 RESID 16 (Q): C 175.106 175.106 176.618 -1.512 RESID 16 (Q): CA 55.628 55.628 56.937 -1.309 RESID 16 (Q): CB 29.783 29.783 28.852 0.931 RESID 16 (Q): H 8.454 8.454 8.429 0.025 RESID 17 (A): N 125.456 125.456 121.800 3.656 RESID 17 (A): HA 4.323 4.323 4.094 0.229 RESID 17 (A): C 176.727 176.727 177.558 -0.831 RESID 17 (A): CA 51.835 51.835 52.194 -0.359 RESID 17 (A): CB 19.883 19.883 18.247 1.636 RESID 17 (A): H 8.330 8.330 7.788 0.542 RESID 18 (R): N 122.051 122.051 126.961 -4.910 RESID 18 (R): HA 4.648 4.648 4.256 0.392 RESID 18 (R): C 174.137 174.137 175.019 -0.882 RESID 18 (R): CA 53.331 53.331 54.747 -1.416 RESID 18 (R): CB 30.829 30.829 29.827 1.002 RESID 18 (R): H 8.547 8.547 7.999 0.548 RESID 19 (P): HA 4.612 4.612 4.452 0.160 RESID 19 (P): C 176.168 176.168 176.325 -0.157 RESID 19 (P): CA 63.182 63.182 62.650 0.532 RESID 19 (P): CB 32.172 32.172 32.610 -0.438 RESID 20 (T): N 121.618 121.618 118.238 3.380 RESID 20 (T): HA 4.236 4.236 4.464 -0.228 RESID 20 (T): C 172.353 172.353 172.871 -0.518 RESID 20 (T): CA 63.190 63.190 61.770 1.420 RESID 20 (T): CB 71.081 71.081 70.901 0.180 RESID 20 (T): H 9.060 9.060 8.075 0.985 RESID 21 (V): N 127.181 127.181 128.275 -1.094 RESID 21 (V): HA 4.594 4.594 4.859 -0.265 RESID 21 (V): C 175.430 175.430 174.884 0.546 RESID 21 (V): CA 61.641 61.641 59.728 1.913 RESID 21 (V): CB 32.330 32.330 33.057 -0.727 RESID 21 (V): H 8.549 8.549 8.535 0.014 RESID 22 (I): N 130.361 130.361 129.499 0.862 RESID 22 (I): HA 4.301 4.301 4.444 -0.143 RESID 22 (I): C 173.845 173.845 174.533 -0.688 RESID 22 (I): CA 59.654 59.654 60.275 -0.621 RESID 22 (I): CB 39.797 39.797 40.206 -0.409 RESID 22 (I): H 8.901 8.901 9.159 -0.258 RESID 23 (R): N 125.867 125.867 127.246 -1.379 RESID 23 (R): HA 5.490 5.490 5.085 0.405 RESID 23 (R): C 174.214 174.214 175.169 -0.955 RESID 23 (R): CA 54.176 54.176 55.187 -1.011 RESID 23 (R): CB 34.569 34.569 33.239 1.330 RESID 23 (R): H 8.679 8.679 8.708 -0.029 RESID 24 (W): N 123.202 123.202 126.846 -3.644 RESID 24 (W): HA 4.817 4.817 4.753 0.064 RESID 24 (W): C 177.268 177.268 173.215 4.053 RESID 24 (W): CA 55.975 55.975 56.428 -0.453 RESID 24 (W): CB 32.275 32.275 32.864 -0.589 RESID 24 (W): H 9.130 9.130 9.275 -0.145 RESID 25 (S): N 123.632 123.632 121.075 2.557 RESID 25 (S): HA 4.844 4.844 4.474 0.370 RESID 25 (S): CA 58.551 58.551 57.297 1.254 RESID 25 (S): CB 64.237 64.237 63.676 0.561 RESID 25 (S): H 8.828 8.828 8.230 0.598 RESID 26 (E): HA 4.157 4.157 4.215 -0.058 RESID 26 (E): C 175.937 175.937 175.841 0.096 RESID 26 (E): CA 55.392 55.392 56.805 -1.413 RESID 26 (E): CB 29.303 29.303 30.784 -1.481 RESID 27 (G): N 109.252 109.252 108.149 1.103 RESID 27 (G): C 173.366 173.366 174.591 -1.225 RESID 27 (G): CA 44.659 44.659 44.919 -0.259 RESID 27 (G): H 8.425 8.425 8.381 0.044 RESID 28 (G): N 106.555 106.555 105.320 1.235 RESID 28 (G): C 172.508 172.508 173.948 -1.440 RESID 28 (G): CA 43.733 43.733 44.160 -0.427 RESID 28 (G): H 7.939 7.939 7.918 0.021 RESID 29 (K): N 120.690 120.690 117.795 2.895 RESID 29 (K): HA 4.640 4.640 4.434 0.206 RESID 29 (K): C 177.163 177.163 176.830 0.333 RESID 29 (K): CA 58.066 58.066 57.211 0.855 RESID 29 (K): CB 33.892 33.892 33.474 0.418 RESID 29 (K): H 10.041 10.041 8.636 1.405 RESID 30 (E): N 121.716 121.716 121.161 0.555 RESID 30 (E): HA 4.217 4.217 4.420 -0.203 RESID 30 (E): C 173.549 173.549 173.806 -0.257 RESID 30 (E): CA 56.010 56.010 55.389 0.620 RESID 30 (E): CB 32.345 32.345 31.823 0.522 RESID 30 (E): H 8.921 8.921 8.229 0.692 RESID 31 (V): N 124.290 124.290 122.091 2.199 RESID 31 (V): HA 4.465 4.465 4.862 -0.397 RESID 31 (V): C 173.517 173.517 174.398 -0.881 RESID 31 (V): CA 61.509 61.509 59.827 1.683 RESID 31 (V): CB 35.184 35.184 33.567 1.617 RESID 31 (V): H 7.643 7.643 8.062 -0.419 RESID 32 (F): N 124.288 124.288 123.771 0.517 RESID 32 (F): HA 5.579 5.579 5.507 0.072 RESID 32 (F): C 174.810 174.810 174.414 0.396 RESID 32 (F): CA 55.239 55.239 56.186 -0.947 RESID 32 (F): CB 44.416 44.416 43.723 0.693 RESID 32 (F): H 8.907 8.907 8.810 0.097 RESID 33 (I): N 116.983 116.983 119.563 -2.580 RESID 33 (I): HA 5.442 5.442 5.240 0.202 RESID 33 (I): C 173.651 173.651 173.765 -0.114 RESID 33 (I): CA 59.494 59.494 59.661 -0.167 RESID 33 (I): CB 43.358 43.358 42.021 1.337 RESID 33 (I): H 9.335 9.335 8.738 0.597 RESID 34 (S): N 117.312 117.312 120.275 -2.963 RESID 34 (S): HA 4.461 4.461 4.631 -0.170 RESID 34 (S): C 170.874 170.874 172.154 -1.280 RESID 34 (S): CA 57.403 57.403 57.572 -0.169 RESID 34 (S): CB 66.630 66.630 65.988 0.642 RESID 34 (S): H 8.524 8.524 8.294 0.230 RESID 35 (G): N 107.585 107.585 108.454 -0.869 RESID 35 (G): C 171.975 171.975 172.152 -0.177 RESID 35 (G): CA 45.359 45.359 43.735 1.624 RESID 35 (G): H 7.079 7.079 7.057 0.022 RESID 36 (S): N 114.672 114.672 116.843 -2.171 RESID 36 (S): HA 3.499 3.499 4.256 -0.757 RESID 36 (S): C 177.350 177.350 176.731 0.619 RESID 36 (S): CA 60.910 60.910 60.423 0.487 RESID 36 (S): CB 62.439 62.439 63.416 -0.977 RESID 36 (S): H 8.875 8.875 8.001 0.874 RESID 37 (F): N 118.700 118.700 117.460 1.240 RESID 37 (F): HA 4.476 4.476 4.458 0.018 RESID 37 (F): C 175.122 175.122 175.667 -0.545 RESID 37 (F): CA 56.991 56.991 58.283 -1.292 RESID 37 (F): CB 38.121 38.121 38.203 -0.082 RESID 37 (F): H 6.555 6.555 7.277 -0.722 RESID 38 (N): N 120.200 120.200 117.307 2.893 RESID 38 (N): HA 4.989 4.989 4.817 0.172 RESID 38 (N): C 176.279 176.279 174.205 2.074 RESID 38 (N): CA 51.275 51.275 52.333 -1.058 RESID 38 (N): CB 37.258 37.258 40.137 -2.879 RESID 38 (N): H 6.515 6.515 7.139 -0.624 RESID 39 (N): N 117.638 117.638 118.027 -0.389 RESID 39 (N): HA 4.354 4.354 4.425 -0.071 RESID 39 (N): C 173.003 173.003 175.000 -1.997 RESID 39 (N): CA 54.843 54.843 54.749 0.094 RESID 39 (N): CB 37.196 37.196 37.540 -0.344 RESID 39 (N): H 7.890 7.890 7.482 0.408 RESID 40 (W): N 114.019 114.019 114.377 -0.358 RESID 40 (W): HA 4.188 4.188 4.140 0.048 RESID 40 (W): C 177.846 177.846 175.764 2.082 RESID 40 (W): CA 57.367 57.367 58.575 -1.208 RESID 40 (W): CB 24.803 24.803 26.400 -1.597 RESID 40 (W): H 8.359 8.359 7.795 0.564 RESID 41 (S): N 114.771 114.771 112.823 1.948 RESID 41 (S): HA 4.101 4.101 4.493 -0.392 RESID 41 (S): C 174.912 174.912 175.061 -0.149 RESID 41 (S): CA 61.121 61.121 60.437 0.684 RESID 41 (S): CB 64.278 64.278 64.513 -0.235 RESID 41 (S): H 7.723 7.723 8.098 -0.375 RESID 42 (T): N 110.598 110.598 114.488 -3.890 RESID 42 (T): HA 4.619 4.619 4.433 0.186 RESID 42 (T): C 173.710 173.710 173.311 0.399 RESID 42 (T): CA 59.875 59.875 61.217 -1.342 RESID 42 (T): CB 71.080 71.080 70.407 0.673 RESID 42 (T): H 7.033 7.033 7.965 -0.932 RESID 43 (K): HA 4.798 4.798 4.738 0.060 RESID 43 (K): CA 55.182 55.182 55.053 0.129 RESID 43 (K): CB 33.180 33.180 33.086 0.094 RESID 44 (I): N 128.159 128.159 126.602 1.557 RESID 44 (I): HA 4.665 4.665 4.308 0.357 RESID 44 (I): CA 58.649 58.649 59.606 -0.957 RESID 44 (I): CB 40.546 40.546 38.195 2.351 RESID 44 (I): H 9.723 9.723 8.376 1.347 RESID 45 (P): HA 4.326 4.326 4.662 -0.336 RESID 45 (P): C 176.008 176.008 176.210 -0.202 RESID 45 (P): CA 63.150 63.150 62.462 0.688 RESID 45 (P): CB 32.071 32.071 32.339 -0.268 RESID 46 (L): N 122.618 122.618 125.605 -2.987 RESID 46 (L): HA 4.524 4.524 4.364 0.160 RESID 46 (L): CA 55.779 55.779 54.343 1.436 RESID 46 (L): CB 42.887 42.887 42.555 0.332 RESID 46 (L): H 8.210 8.210 8.337 -0.127 RESID 47 (I): N 119.997 119.997 125.429 -5.432 RESID 47 (I): HA 4.386 4.386 3.980 0.406 RESID 47 (I): C 175.817 175.817 176.188 -0.371 RESID 47 (I): CA 59.462 59.462 61.110 -1.648 RESID 47 (I): CB 39.566 39.566 37.194 2.372 RESID 47 (I): H 8.719 8.719 8.090 0.629 RESID 48 (K): N 127.735 127.735 129.199 -1.464 RESID 48 (K): HA 3.938 3.938 3.929 0.009 RESID 48 (K): C 176.291 176.291 175.818 0.473 RESID 48 (K): CA 56.688 56.688 56.320 0.368 RESID 48 (K): CB 32.749 32.749 32.761 -0.012 RESID 48 (K): H 8.656 8.656 8.576 0.080 RESID 49 (S): N 122.161 122.161 119.997 2.164 RESID 49 (S): HA 4.395 4.395 4.597 -0.202 RESID 49 (S): C 173.923 173.923 174.275 -0.352 RESID 49 (S): CA 56.646 56.646 56.743 -0.097 RESID 49 (S): CB 63.123 63.123 64.360 -1.237 RESID 49 (S): H 8.629 8.629 8.379 0.250 RESID 50 (H): HA 4.065 4.065 4.408 -0.343 RESID 50 (H): CA 58.070 58.070 58.308 -0.238 RESID 50 (H): CB 27.571 27.571 30.321 -2.750 RESID 51 (N): HA 4.731 4.731 4.641 0.090 RESID 51 (N): CA 53.837 53.837 53.971 -0.134 RESID 51 (N): CB 39.159 39.159 40.123 -0.964 RESID 52 (D): N 119.232 119.232 115.648 3.584 RESID 52 (D): HA 4.982 4.982 4.629 0.353 RESID 52 (D): C 174.161 174.161 174.756 -0.595 RESID 52 (D): CA 53.613 53.613 53.515 0.098 RESID 52 (D): CB 43.595 43.595 43.346 0.249 RESID 52 (D): H 8.011 8.011 7.598 0.413 RESID 53 (F): N 118.122 118.122 119.176 -1.054 RESID 53 (F): HA 5.186 5.186 4.732 0.454 RESID 53 (F): C 175.296 175.296 175.873 -0.577 RESID 53 (F): CA 57.446 57.446 59.113 -1.667 RESID 53 (F): CB 41.963 41.963 40.316 1.647 RESID 53 (F): H 8.516 8.516 8.369 0.147 RESID 54 (V): N 118.602 118.602 114.036 4.566 RESID 54 (V): HA 5.337 5.337 5.451 -0.114 RESID 54 (V): CA 60.386 60.386 60.058 0.328 RESID 54 (V): CB 36.684 36.684 35.854 0.830 RESID 54 (V): H 9.350 9.350 8.955 0.395 RESID 55 (A): HA 4.728 4.728 4.968 -0.240 RESID 55 (A): C 174.798 174.798 175.639 -0.841 RESID 55 (A): CA 50.792 50.792 50.416 0.376 RESID 55 (A): CB 21.382 21.382 22.538 -1.155 RESID 56 (I): N 121.147 121.147 124.979 -3.832 RESID 56 (I): HA 4.543 4.543 4.310 0.233 RESID 56 (I): C 175.528 175.528 175.722 -0.194 RESID 56 (I): CA 60.901 60.901 60.735 0.166 RESID 56 (I): CB 38.343 38.343 37.386 0.957 RESID 56 (I): H 8.218 8.218 8.624 -0.406 RESID 57 (L): N 127.262 127.262 127.583 -0.321 RESID 57 (L): HA 4.529 4.529 4.364 0.165 RESID 57 (L): C 175.136 175.136 175.620 -0.484 RESID 57 (L): CA 52.714 52.714 54.169 -1.455 RESID 57 (L): CB 45.291 45.291 43.088 2.203 RESID 57 (L): H 8.808 8.808 8.316 0.492 RESID 58 (D): N 124.321 124.321 120.168 4.153 RESID 58 (D): HA 4.650 4.650 4.798 -0.148 RESID 58 (D): C 174.919 174.919 174.737 0.182 RESID 58 (D): CA 52.987 52.987 53.709 -0.722 RESID 58 (D): CB 39.673 39.673 41.363 -1.690 RESID 58 (D): H 8.593 8.593 8.231 0.362 RESID 59 (L): N 123.969 123.969 122.938 1.031 RESID 59 (L): HA 4.572 4.572 4.688 -0.116 RESID 59 (L): C 175.046 175.046 175.079 -0.033 RESID 59 (L): CA 50.964 50.964 50.691 0.273 RESID 59 (L): CB 42.953 42.953 42.586 0.367 RESID 59 (L): H 7.685 7.685 7.903 -0.218 RESID 60 (P): HA 4.628 4.628 4.310 0.318 RESID 60 (P): C 175.565 175.565 176.293 -0.728 RESID 60 (P): CA 61.577 61.577 64.243 -2.666 RESID 60 (P): CB 32.705 32.705 32.558 0.147 RESID 61 (E): N 119.228 119.228 116.557 2.671 RESID 61 (E): HA 3.887 3.887 4.440 -0.553 RESID 61 (E): C 176.144 176.144 175.295 0.849 RESID 61 (E): CA 57.488 57.488 56.557 0.931 RESID 61 (E): CB 30.276 30.276 31.215 -0.939 RESID 61 (E): H 8.507 8.507 8.115 0.392 RESID 62 (G): N 111.560 111.560 112.920 -1.360 RESID 62 (G): C 171.300 171.300 172.122 -0.822 RESID 62 (G): CA 43.532 43.532 45.563 -2.031 RESID 62 (G): H 8.831 8.831 7.804 1.027 RESID 63 (E): N 119.060 119.060 122.947 -3.887 RESID 63 (E): HA 4.857 4.857 4.787 0.070 RESID 63 (E): C 175.572 175.572 174.695 0.877 RESID 63 (E): CA 54.917 54.917 55.021 -0.104 RESID 63 (E): CB 31.372 31.372 32.006 -0.634 RESID 63 (E): H 8.015 8.015 8.222 -0.207 RESID 64 (H): N 121.537 121.537 122.410 -0.873 RESID 64 (H): HA 4.852 4.852 4.926 -0.074 RESID 64 (H): C 174.629 174.629 173.593 1.036 RESID 64 (H): CA 55.046 55.046 54.766 0.280 RESID 64 (H): CB 34.139 34.139 33.663 0.477 RESID 64 (H): H 8.832 8.832 9.530 -0.698 RESID 65 (Q): N 121.618 121.618 119.496 2.122 RESID 65 (Q): HA 5.705 5.705 5.133 0.572 RESID 65 (Q): C 176.317 176.317 176.127 0.190 RESID 65 (Q): CA 53.957 53.957 55.343 -1.386 RESID 65 (Q): CB 32.362 32.362 31.588 0.774 RESID 65 (Q): H 8.684 8.684 8.907 -0.223 RESID 66 (Y): N 116.465 116.465 116.075 0.390 RESID 66 (Y): HA 5.317 5.317 4.888 0.429 RESID 66 (Y): C 171.716 171.716 172.920 -1.204 RESID 66 (Y): CA 56.868 56.868 56.782 0.085 RESID 66 (Y): CB 41.007 41.007 40.988 0.019 RESID 66 (Y): H 8.943 8.943 9.248 -0.305 RESID 67 (K): N 119.934 119.934 116.907 3.027 RESID 67 (K): HA 4.524 4.524 5.020 -0.496 RESID 67 (K): C 173.050 173.050 174.722 -1.672 RESID 67 (K): CA 57.695 57.695 54.464 3.231 RESID 67 (K): CB 36.637 36.637 38.026 -1.389 RESID 67 (K): H 9.087 9.087 8.211 0.876 RESID 68 (F): N 120.459 120.459 118.473 1.986 RESID 68 (F): HA 5.512 5.512 5.031 0.481 RESID 68 (F): C 173.807 173.807 175.225 -1.418 RESID 68 (F): CA 57.137 57.137 56.705 0.432 RESID 68 (F): CB 40.781 40.781 41.810 -1.029 RESID 68 (F): H 7.962 7.962 8.316 -0.354 RESID 69 (F): N 125.179 125.179 123.303 1.876 RESID 69 (F): HA 4.716 4.716 5.025 -0.309 RESID 69 (F): C 174.473 174.473 173.595 0.878 RESID 69 (F): CA 56.297 56.297 56.197 0.100 RESID 69 (F): CB 40.746 40.746 41.920 -1.174 RESID 69 (F): H 8.836 8.836 8.635 0.201 RESID 70 (V): N 127.072 127.072 126.344 0.728 RESID 70 (V): HA 4.389 4.389 4.764 -0.375 RESID 70 (V): C 175.646 175.646 175.647 -0.001 RESID 70 (V): CA 60.703 60.703 60.689 0.014 RESID 70 (V): CB 33.685 33.685 34.456 -0.770 RESID 70 (V): H 8.750 8.750 8.534 0.216 RESID 71 (D): N 129.004 129.004 127.331 1.673 RESID 71 (D): HA 4.281 4.281 4.233 0.048 RESID 71 (D): C 176.141 176.141 176.016 0.125 RESID 71 (D): CA 55.751 55.751 55.529 0.222 RESID 71 (D): CB 39.670 39.670 39.327 0.343 RESID 71 (D): H 8.968 8.968 8.708 0.260 RESID 72 (G): N 100.892 100.892 103.545 -2.653 RESID 72 (G): C 173.156 173.156 173.386 -0.230 RESID 72 (G): CA 45.467 45.467 45.139 0.328 RESID 72 (G): H 7.532 7.532 8.211 -0.679 RESID 73 (Q): N 117.670 117.670 117.536 0.134 RESID 73 (Q): HA 4.521 4.521 4.330 0.191 RESID 73 (Q): C 174.015 174.015 174.282 -0.267 RESID 73 (Q): CA 53.315 53.315 53.759 -0.444 RESID 73 (Q): CB 31.897 31.897 32.466 -0.569 RESID 73 (Q): H 6.972 6.972 7.206 -0.234 RESID 74 (W): N 124.138 124.138 122.097 2.041 RESID 74 (W): HA 5.693 5.693 5.241 0.452 RESID 74 (W): C 177.147 177.147 177.201 -0.054 RESID 74 (W): CA 57.020 57.020 56.861 0.159 RESID 74 (W): CB 30.432 30.432 30.450 -0.018 RESID 74 (W): H 8.989 8.989 8.470 0.519 RESID 75 (V): N 123.056 123.056 120.709 2.347 RESID 75 (V): HA 4.940 4.940 4.778 0.162 RESID 75 (V): C 172.513 172.513 173.993 -1.480 RESID 75 (V): CA 61.024 61.024 59.799 1.225 RESID 75 (V): CB 36.364 36.364 35.602 0.762 RESID 75 (V): H 9.824 9.824 8.356 1.468 RESID 76 (H): N 120.174 120.174 118.518 1.656 RESID 76 (H): HA 5.581 5.581 5.269 0.311 RESID 76 (H): C 173.141 173.141 174.100 -0.959 RESID 76 (H): CA 54.214 54.214 53.742 0.472 RESID 76 (H): CB 32.942 32.942 32.799 0.143 RESID 76 (H): H 7.732 7.732 8.309 -0.577 RESID 77 (D): N 121.468 121.468 121.747 -0.279 RESID 77 (D): HA 5.148 5.148 4.939 0.209 RESID 77 (D): C 177.178 177.178 176.178 1.000 RESID 77 (D): CA 50.586 50.586 50.369 0.217 RESID 77 (D): CB 42.265 42.265 42.333 -0.068 RESID 77 (D): H 10.724 10.724 8.730 1.994 RESID 78 (P): HA 4.561 4.561 4.579 -0.018 RESID 78 (P): C 177.474 177.474 176.696 0.778 RESID 78 (P): CA 64.070 64.070 64.231 -0.161 RESID 78 (P): CB 32.341 32.341 32.835 -0.494 RESID 79 (S): N 116.156 116.156 112.680 3.476 RESID 79 (S): HA 4.516 4.516 4.489 0.027 RESID 79 (S): C 173.815 173.815 174.774 -0.959 RESID 79 (S): CA 59.325 59.325 58.702 0.623 RESID 79 (S): CB 63.859 63.859 63.453 0.407 RESID 79 (S): H 8.891 8.891 8.407 0.484 RESID 80 (E): N 122.460 122.460 120.623 1.837 RESID 80 (E): HA 5.007 5.007 4.782 0.225 RESID 80 (E): CA 53.408 53.408 53.577 -0.169 RESID 80 (E): CB 30.595 30.595 30.556 0.039 RESID 80 (E): H 7.367 7.367 7.738 -0.371 RESID 81 (P): HA 4.481 4.481 4.576 -0.095 RESID 81 (P): C 177.067 177.067 176.021 1.046 RESID 81 (P): CA 63.751 63.751 63.063 0.688 RESID 81 (P): CB 32.526 32.526 32.404 0.122 RESID 82 (V): N 114.124 114.124 117.496 -3.372 RESID 82 (V): HA 5.595 5.595 5.156 0.439 RESID 82 (V): C 175.730 175.730 174.956 0.774 RESID 82 (V): CA 58.539 58.539 59.487 -0.948 RESID 82 (V): CB 36.666 36.666 34.941 1.725 RESID 82 (V): H 8.192 8.192 7.981 0.211 RESID 83 (V): N 117.870 117.870 119.948 -2.078 RESID 83 (V): HA 4.441 4.441 4.798 -0.357 RESID 83 (V): C 172.570 172.570 174.541 -1.971 RESID 83 (V): CA 59.813 59.813 59.729 0.084 RESID 83 (V): CB 35.576 35.576 35.001 0.575 RESID 83 (V): H 8.911 8.911 8.809 0.102 RESID 84 (T): N 120.137 120.137 115.843 4.294 RESID 84 (T): HA 4.783 4.783 4.821 -0.038 RESID 84 (T): C 175.257 175.257 174.218 1.039 RESID 84 (T): CA 61.934 61.934 60.986 0.948 RESID 84 (T): CB 68.748 68.748 69.901 -1.153 RESID 84 (T): H 8.228 8.228 8.171 0.057 RESID 85 (S): N 125.178 125.178 120.493 4.685 RESID 85 (S): HA 4.552 4.552 4.382 0.170 RESID 85 (S): C 176.875 176.875 176.313 0.562 RESID 85 (S): CA 57.286 57.286 58.033 -0.748 RESID 85 (S): CB 66.744 66.744 63.986 2.758 RESID 85 (S): H 9.641 9.641 8.338 1.303 RESID 86 (Q): N 121.080 121.080 121.504 -0.424 RESID 86 (Q): HA 4.113 4.113 4.134 -0.021 RESID 86 (Q): C 176.393 176.393 176.763 -0.370 RESID 86 (Q): CA 58.290 58.290 58.303 -0.013 RESID 86 (Q): CB 28.443 28.443 28.314 0.129 RESID 86 (Q): H 9.379 9.379 8.851 0.528 RESID 87 (L): N 117.582 117.582 118.767 -1.185 RESID 87 (L): HA 4.290 4.290 4.265 0.025 RESID 87 (L): C 175.023 175.023 177.076 -2.053 RESID 87 (L): CA 54.320 54.320 55.049 -0.729 RESID 87 (L): CB 44.277 44.277 42.562 1.714 RESID 87 (L): H 7.352 7.352 7.649 -0.297 RESID 88 (G): N 106.852 106.852 106.007 0.845 RESID 88 (G): C 174.437 174.437 173.608 0.829 RESID 88 (G): CA 44.892 44.892 45.003 -0.111 RESID 88 (G): H 7.942 7.942 7.515 0.427 RESID 89 (T): N 109.212 109.212 112.000 -2.788 RESID 89 (T): HA 4.520 4.520 4.473 0.047 RESID 89 (T): C 172.232 172.232 174.303 -2.071 RESID 89 (T): CA 58.639 58.639 60.084 -1.445 RESID 89 (T): CB 70.922 70.922 69.981 0.941 RESID 89 (T): H 7.086 7.086 7.507 -0.421 RESID 90 (I): N 121.192 121.192 126.195 -5.003 RESID 90 (I): HA 4.346 4.346 4.544 -0.198 RESID 90 (I): CA 60.578 60.578 60.797 -0.219 RESID 90 (I): CB 38.022 38.022 37.014 1.008 RESID 90 (I): H 8.529 8.529 8.594 -0.065 RESID 91 (N): N 123.832 123.832 123.579 0.253 RESID 91 (N): HA 5.331 5.331 5.083 0.248 RESID 91 (N): C 175.606 175.606 173.663 1.943 RESID 91 (N): CA 50.679 50.679 51.785 -1.106 RESID 91 (N): CB 42.029 42.029 43.015 -0.986 RESID 91 (N): H 8.813 8.813 8.714 0.099 RESID 92 (N): N 114.977 114.977 117.101 -2.124 RESID 92 (N): HA 5.730 5.730 5.211 0.519 RESID 92 (N): C 173.714 173.714 173.196 0.518 RESID 92 (N): CA 54.557 54.557 52.755 1.802 RESID 92 (N): CB 42.275 42.275 41.194 1.081 RESID 92 (N): H 8.693 8.693 8.408 0.285 RESID 93 (L): N 120.049 120.049 123.734 -3.685 RESID 93 (L): HA 5.339 5.339 5.033 0.306 RESID 93 (L): C 175.937 175.937 175.005 0.932 RESID 93 (L): CA 53.394 53.394 54.180 -0.786 RESID 93 (L): CB 47.237 47.237 45.160 2.077 RESID 93 (L): H 7.589 7.589 8.215 -0.626 RESID 94 (I): N 124.644 124.644 127.223 -2.579 RESID 94 (I): HA 4.893 4.893 4.601 0.292 RESID 94 (I): C 172.070 172.070 173.778 -1.708 RESID 94 (I): CA 59.250 59.250 59.676 -0.426 RESID 94 (I): CB 42.095 42.095 41.979 0.116 RESID 94 (I): H 9.266 9.266 9.317 -0.051 RESID 95 (H): N 126.857 126.857 126.402 0.455 RESID 95 (H): HA 5.137 5.137 5.243 -0.106 RESID 95 (H): C 174.569 174.569 174.469 0.100 RESID 95 (H): CA 54.357 54.357 54.075 0.282 RESID 95 (H): CB 31.183 31.183 32.845 -1.662 RESID 95 (H): H 8.704 8.704 8.461 0.243 RESID 96 (V): N 128.553 128.553 123.214 5.339 RESID 96 (V): HA 4.149 4.149 4.340 -0.191 RESID 96 (V): C 175.533 175.533 174.290 1.243 RESID 96 (V): CA 62.493 62.493 61.384 1.109 RESID 96 (V): CB 32.371 32.371 34.268 -1.897 RESID 96 (V): H 9.101 9.101 8.929 0.172 RESID 97 (K): N 128.639 128.639 123.260 5.379 RESID 97 (K): HA 4.581 4.581 4.509 0.072 RESID 97 (K): C 176.045 176.045 174.851 1.194 RESID 97 (K): CA 55.149 55.149 54.143 1.006 RESID 97 (K): CB 34.664 34.664 35.474 -0.810 RESID 97 (K): H 8.715 8.715 8.315 0.400 RESID 98 (K): N 122.779 122.779 120.922 1.857 RESID 98 (K): HA 4.150 4.150 4.435 -0.285 RESID 98 (K): C 176.953 176.953 178.330 -1.377 RESID 98 (K): CA 57.297 57.297 56.833 0.464 RESID 98 (K): CB 32.857 32.857 32.730 0.127 RESID 98 (K): H 8.736 8.736 8.343 0.393 RESID 99 (S): N 116.779 116.779 118.406 -1.627 RESID 99 (S): HA 4.378 4.378 4.399 -0.021 RESID 99 (S): C 174.365 174.365 175.531 -1.166 RESID 99 (S): CA 58.599 58.599 60.087 -1.488 RESID 99 (S): CB 63.763 63.763 63.438 0.325 RESID 99 (S): H 8.394 8.394 8.741 -0.347 RESID 100 (D): N 122.456 122.456 121.863 0.593 RESID 100 (D): HA 4.542 4.542 4.567 -0.025 RESID 100 (D): C 175.829 175.829 176.917 -1.088 RESID 100 (D): CA 54.888 54.888 55.550 -0.662 RESID 100 (D): CB 40.971 40.971 40.598 0.373 RESID 100 (D): H 8.289 8.289 8.615 -0.326 RESID 101 (F): N 118.610 118.610 118.873 -0.263 RESID 101 (F): HA 4.605 4.605 4.264 0.341 RESID 101 (F): C 175.336 175.336 176.267 -0.931 RESID 101 (F): CA 57.475 57.475 60.052 -2.577 RESID 101 (F): CB 39.632 39.632 39.482 0.150 RESID 101 (F): H 7.920 7.920 7.915 0.005 RESID 102 (E): N 122.036 122.036 117.780 4.256 RESID 102 (E): HA 4.210 4.210 3.875 0.335 RESID 102 (E): CA 56.356 56.356 57.420 -1.064 RESID 102 (E): CB 30.629 30.629 29.258 1.371 RESID 102 (E): H 8.133 8.133 8.406 -0.273 RESID 103 (V): N 120.634 120.634 120.545 0.089 RESID 103 (V): HA 4.050 4.050 3.932 0.118 RESID 103 (V): CA 61.837 61.837 62.756 -0.919 RESID 103 (V): CB 33.191 33.191 31.326 1.865 RESID 103 (V): H 7.929 7.929 7.300 0.629 RESID 104 (F): N 124.373 124.373 126.277 -1.904 RESID 104 (F): HA 4.727 4.727 4.467 0.260 RESID 104 (F): C 174.547 174.547 175.497 -0.950 RESID 104 (F): CA 57.194 57.194 58.547 -1.353 RESID 104 (F): CB 39.987 39.987 40.454 -0.467 RESID 104 (F): H 8.343 8.343 8.571 -0.228 N HA C CA CB H RESID 3 (M): -0.646 -0.213 0.912 -0.145 -1.768 -0.092 RESID 4 (G): -0.815 ----- 0.931 0.874 ----- 0.097 RESID 5 (I): 2.155 -0.576 1.305 0.561 -0.828 -0.238 RESID 6 (R): 0.848 -0.211 1.183 0.872 -1.670 -0.137 RESID 7 (N): 1.833 -0.318 ----- 0.635 -1.230 -0.126 RESID 8 (S): 0.372 -0.055 1.494 0.588 -0.966 0.204 RESID 9 (D): 0.125 -0.076 1.088 -0.211 0.729 -0.095 RESID 10 (S): -1.638 -0.063 1.887 1.049 -0.806 0.367 RESID 11 (V): -0.003 0.231 -0.401 -1.249 0.493 -0.204 RESID 12 (K): -1.105 ----- ----- 0.971 -0.195 0.396 RESID 13 (P): ----- 0.054 0.770 0.498 0.427 ----- RESID 14 (T): 2.118 0.180 0.293 -1.318 1.293 0.096 RESID 15 (Q): -2.950 -0.165 -0.434 1.290 -0.340 0.104 RESID 16 (Q): 3.961 0.225 -1.512 -1.309 0.931 0.025 RESID 17 (A): 3.656 0.229 -0.831 -0.359 1.636 0.542 RESID 18 (R): -4.910 0.392 -0.882 -1.416 1.002 0.548 RESID 19 (P): ----- 0.160 -0.157 0.532 -0.438 ----- RESID 20 (T): 3.380 -0.228 -0.518 1.420 0.180 0.985 RESID 21 (V): -1.094 -0.265 0.546 1.913 -0.727 0.014 RESID 22 (I): 0.862 -0.143 -0.688 -0.621 -0.409 -0.258 RESID 23 (R): -1.379 0.405 -0.955 -1.011 1.330 -0.029 RESID 24 (W): -3.644 0.064 4.053 -0.453 -0.589 -0.145 RESID 25 (S): 2.557 0.370 ----- 1.254 0.561 0.598 RESID 26 (E): ----- -0.058 0.096 -1.413 -1.481 ----- RESID 27 (G): 1.103 ----- -1.225 -0.259 ----- 0.044 RESID 28 (G): 1.235 ----- -1.440 -0.427 ----- 0.021 RESID 29 (K): 2.895 0.206 0.333 0.855 0.418 1.405 RESID 30 (E): 0.555 -0.203 -0.257 0.620 0.522 0.692 RESID 31 (V): 2.199 -0.397 -0.881 1.683 1.617 -0.419 RESID 32 (F): 0.517 0.072 0.396 -0.947 0.693 0.097 RESID 33 (I): -2.580 0.202 -0.114 -0.167 1.337 0.597 RESID 34 (S): -2.963 -0.170 -1.280 -0.169 0.642 0.230 RESID 35 (G): -0.869 ----- -0.177 1.624 ----- 0.022 RESID 36 (S): -2.171 -0.757 0.619 0.487 -0.977 0.874 RESID 37 (F): 1.240 0.018 -0.545 -1.292 -0.082 -0.722 RESID 38 (N): 2.893 0.172 2.074 -1.058 -2.879 -0.624 RESID 39 (N): -0.389 -0.071 -1.997 0.094 -0.344 0.408 RESID 40 (W): -0.358 0.048 2.082 -1.208 -1.597 0.564 RESID 41 (S): 1.948 -0.392 -0.149 0.684 -0.235 -0.375 RESID 42 (T): -3.890 0.186 0.399 -1.342 0.673 -0.932 RESID 43 (K): ----- 0.060 ----- 0.129 0.094 ----- RESID 44 (I): 1.557 0.357 ----- -0.957 2.351 1.347 RESID 45 (P): ----- -0.336 -0.202 0.688 -0.268 ----- RESID 46 (L): -2.987 0.160 ----- 1.436 0.332 -0.127 RESID 47 (I): -5.432 0.406 -0.371 -1.648 2.372 0.629 RESID 48 (K): -1.464 0.009 0.473 0.368 -0.012 0.080 RESID 49 (S): 2.164 -0.202 -0.352 -0.097 -1.237 0.250 RESID 50 (H): ----- -0.343 ----- -0.238 -2.750 ----- RESID 51 (N): ----- 0.090 ----- -0.134 -0.964 ----- RESID 52 (D): 3.584 0.353 -0.595 0.098 0.249 0.413 RESID 53 (F): -1.054 0.454 -0.577 -1.667 1.647 0.147 RESID 54 (V): 4.566 -0.114 ----- 0.328 0.830 0.395 RESID 55 (A): ----- -0.240 -0.841 0.376 -1.155 ----- RESID 56 (I): -3.832 0.233 -0.194 0.166 0.957 -0.406 RESID 57 (L): -0.321 0.165 -0.484 -1.455 2.203 0.492 RESID 58 (D): 4.153 -0.148 0.182 -0.722 -1.690 0.362 RESID 59 (L): 1.031 -0.116 -0.033 0.273 0.367 -0.218 RESID 60 (P): ----- 0.318 -0.728 -2.666 0.147 ----- RESID 61 (E): 2.671 -0.553 0.849 0.931 -0.939 0.392 RESID 62 (G): -1.360 ----- -0.822 -2.031 ----- 1.027 RESID 63 (E): -3.887 0.070 0.877 -0.104 -0.634 -0.207 RESID 64 (H): -0.873 -0.074 1.036 0.280 0.477 -0.698 RESID 65 (Q): 2.122 0.572 0.190 -1.386 0.774 -0.223 RESID 66 (Y): 0.390 0.429 -1.204 0.085 0.019 -0.305 RESID 67 (K): 3.027 -0.496 -1.672 3.231 -1.389 0.876 RESID 68 (F): 1.986 0.481 -1.418 0.432 -1.029 -0.354 RESID 69 (F): 1.876 -0.309 0.878 0.100 -1.174 0.201 RESID 70 (V): 0.728 -0.375 -0.001 0.014 -0.770 0.216 RESID 71 (D): 1.673 0.048 0.125 0.222 0.343 0.260 RESID 72 (G): -2.653 ----- -0.230 0.328 ----- -0.679 RESID 73 (Q): 0.134 0.191 -0.267 -0.444 -0.569 -0.234 RESID 74 (W): 2.041 0.452 -0.054 0.159 -0.018 0.519 RESID 75 (V): 2.347 0.162 -1.480 1.225 0.762 1.468 RESID 76 (H): 1.656 0.311 -0.959 0.472 0.143 -0.577 RESID 77 (D): -0.279 0.209 1.000 0.217 -0.068 1.994 RESID 78 (P): ----- -0.018 0.778 -0.161 -0.494 ----- RESID 79 (S): 3.476 0.027 -0.959 0.623 0.407 0.484 RESID 80 (E): 1.837 0.225 ----- -0.169 0.039 -0.371 RESID 81 (P): ----- -0.095 1.046 0.688 0.122 ----- RESID 82 (V): -3.372 0.439 0.774 -0.948 1.725 0.211 RESID 83 (V): -2.078 -0.357 -1.971 0.084 0.575 0.102 RESID 84 (T): 4.294 -0.038 1.039 0.948 -1.153 0.057 RESID 85 (S): 4.685 0.170 0.562 -0.748 2.758 1.303 RESID 86 (Q): -0.424 -0.021 -0.370 -0.013 0.129 0.528 RESID 87 (L): -1.185 0.025 -2.053 -0.729 1.714 -0.297 RESID 88 (G): 0.845 ----- 0.829 -0.111 ----- 0.427 RESID 89 (T): -2.788 0.047 -2.071 -1.445 0.941 -0.421 RESID 90 (I): -5.003 -0.198 ----- -0.219 1.008 -0.065 RESID 91 (N): 0.253 0.248 1.943 -1.106 -0.986 0.099 RESID 92 (N): -2.124 0.519 0.518 1.802 1.081 0.285 RESID 93 (L): -3.685 0.306 0.932 -0.786 2.077 -0.626 RESID 94 (I): -2.579 0.292 -1.708 -0.426 0.116 -0.051 RESID 95 (H): 0.455 -0.106 0.100 0.282 -1.662 0.243 RESID 96 (V): 5.339 -0.191 1.243 1.109 -1.897 0.172 RESID 97 (K): 5.379 0.072 1.194 1.006 -0.810 0.400 RESID 98 (K): 1.857 -0.285 -1.377 0.464 0.127 0.393 RESID 99 (S): -1.627 -0.021 -1.166 -1.488 0.325 -0.347 RESID 100 (D): 0.593 -0.025 -1.088 -0.662 0.373 -0.326 RESID 101 (F): -0.263 0.341 -0.931 -2.577 0.150 0.005 RESID 102 (E): 4.256 0.335 ----- -1.064 1.371 -0.273 RESID 103 (V): 0.089 0.118 ----- -0.919 1.865 0.629 RESID 104 (F): -1.904 0.260 -0.950 -1.353 -0.467 -0.228 DATA CS_STAT_INFO N RMS: 2.759 ppm Count: 92 Average Difference: -0.154 +/- 2.770 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 108 Average Difference: -0.011 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 1.094 ppm Count: 90 Average Difference: 0.041 +/- 1.099 ppm DATA CS_STAT_INFO CA RMS: 1.015 ppm Count: 103 Average Difference: 0.068 +/- 1.018 ppm DATA CS_STAT_INFO CB RMS: 1.125 ppm Count: 96 Average Difference: -0.050 +/- 1.130 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 92 Average Difference: -0.139 +/- 0.535 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): N 116.886 116.886 123.802 -6.916 RESID 2 (A): HA 4.355 4.355 4.781 -0.426 RESID 2 (A): C 177.706 177.706 176.620 1.086 RESID 2 (A): CA 52.606 52.606 52.385 0.221 RESID 2 (A): CB 19.392 19.392 19.884 -0.492 RESID 2 (A): H 7.160 7.160 8.158 -0.998 RESID 3 (M): N 119.671 119.671 120.520 -0.849 RESID 3 (M): HA 4.477 4.477 4.803 -0.326 RESID 3 (M): C 176.670 176.670 175.924 0.746 RESID 3 (M): CA 55.587 55.587 55.621 -0.034 RESID 3 (M): CB 32.898 32.898 34.440 -1.542 RESID 3 (M): H 8.525 8.525 8.646 -0.121 RESID 4 (G): N 110.196 110.196 109.581 0.615 RESID 4 (G): C 173.834 173.834 172.676 1.158 RESID 4 (G): CA 45.322 45.322 45.421 -0.099 RESID 4 (G): H 8.395 8.395 8.426 -0.031 RESID 5 (I): N 120.204 120.204 116.482 3.722 RESID 5 (I): HA 4.185 4.185 4.596 -0.411 RESID 5 (I): C 176.241 176.241 175.000 1.241 RESID 5 (I): CA 61.105 61.105 59.865 1.240 RESID 5 (I): CB 38.877 38.877 39.939 -1.062 RESID 5 (I): H 7.986 7.986 8.194 -0.208 RESID 6 (R): N 125.289 125.289 121.405 3.884 RESID 6 (R): HA 4.371 4.371 4.509 -0.138 RESID 6 (R): C 175.963 175.963 175.228 0.735 RESID 6 (R): CA 55.901 55.901 55.367 0.534 RESID 6 (R): CB 30.913 30.913 31.158 -0.245 RESID 6 (R): H 8.464 8.464 8.490 -0.026 RESID 7 (N): N 120.955 120.955 116.403 4.552 RESID 7 (N): HA 4.702 4.702 4.929 -0.227 RESID 7 (N): CA 53.489 53.489 52.602 0.887 RESID 7 (N): CB 38.921 38.921 41.509 -2.588 RESID 7 (N): H 8.552 8.552 8.542 0.010 RESID 8 (S): N 116.049 116.049 115.298 0.751 RESID 8 (S): HA 4.418 4.418 4.605 -0.187 RESID 8 (S): C 174.411 174.411 174.219 0.192 RESID 8 (S): CA 58.729 58.729 58.517 0.212 RESID 8 (S): CB 63.748 63.748 64.031 -0.283 RESID 8 (S): H 8.369 8.369 8.487 -0.118 RESID 9 (D): N 122.115 122.115 121.052 1.063 RESID 9 (D): HA 4.631 4.631 4.569 0.062 RESID 9 (D): C 176.309 176.309 176.739 -0.430 RESID 9 (D): CA 54.633 54.633 55.592 -0.959 RESID 9 (D): CB 41.099 41.099 41.459 -0.360 RESID 9 (D): H 8.336 8.336 8.342 -0.006 RESID 10 (S): N 115.473 115.473 114.120 1.353 RESID 10 (S): HA 4.427 4.427 4.968 -0.541 RESID 10 (S): C 174.344 174.344 173.109 1.235 RESID 10 (S): CA 58.568 58.568 58.230 0.338 RESID 10 (S): CB 63.894 63.894 63.928 -0.034 RESID 10 (S): H 8.140 8.140 8.671 -0.531 RESID 11 (V): N 121.765 121.765 120.702 1.063 RESID 11 (V): HA 4.111 4.111 4.288 -0.177 RESID 11 (V): C 175.840 175.840 174.954 0.886 RESID 11 (V): CA 62.225 62.225 62.001 0.224 RESID 11 (V): CB 32.578 32.578 31.452 1.126 RESID 11 (V): H 8.044 8.044 7.682 0.362 RESID 12 (K): N 126.665 126.665 122.659 4.006 RESID 12 (K): CA 54.152 54.152 53.164 0.988 RESID 12 (K): CB 32.576 32.576 33.019 -0.443 RESID 12 (K): H 8.357 8.357 7.846 0.511 RESID 13 (P): HA 4.487 4.487 4.496 -0.009 RESID 13 (P): C 177.048 177.048 176.295 0.753 RESID 13 (P): CA 63.143 63.143 62.742 0.401 RESID 13 (P): CB 32.185 32.185 31.840 0.345 RESID 14 (T): N 114.592 114.592 112.287 2.305 RESID 14 (T): HA 4.280 4.280 4.144 0.136 RESID 14 (T): C 174.490 174.490 174.056 0.434 RESID 14 (T): CA 62.033 62.033 63.335 -1.302 RESID 14 (T): CB 69.818 69.818 68.984 0.834 RESID 14 (T): H 8.235 8.235 8.183 0.052 RESID 15 (Q): N 122.606 122.606 124.005 -1.399 RESID 15 (Q): HA 4.370 4.370 4.599 -0.229 RESID 15 (Q): C 175.455 175.455 175.803 -0.348 RESID 15 (Q): CA 55.624 55.624 55.138 0.486 RESID 15 (Q): CB 29.713 29.713 31.134 -1.421 RESID 15 (Q): H 8.382 8.382 8.326 0.056 RESID 16 (Q): N 122.140 122.140 119.718 2.422 RESID 16 (Q): HA 4.287 4.287 4.146 0.141 RESID 16 (Q): C 175.106 175.106 176.587 -1.481 RESID 16 (Q): CA 55.628 55.628 57.043 -1.415 RESID 16 (Q): CB 29.783 29.783 28.874 0.909 RESID 16 (Q): H 8.454 8.454 8.668 -0.214 RESID 17 (A): N 125.456 125.456 122.308 3.148 RESID 17 (A): HA 4.323 4.323 4.111 0.212 RESID 17 (A): C 176.727 176.727 177.234 -0.507 RESID 17 (A): CA 51.835 51.835 52.270 -0.436 RESID 17 (A): CB 19.883 19.883 18.522 1.361 RESID 17 (A): H 8.330 8.330 7.972 0.358 RESID 18 (R): N 122.051 122.051 125.936 -3.885 RESID 18 (R): HA 4.648 4.648 4.273 0.375 RESID 18 (R): C 174.137 174.137 174.887 -0.750 RESID 18 (R): CA 53.331 53.331 54.579 -1.248 RESID 18 (R): CB 30.829 30.829 29.779 1.050 RESID 18 (R): H 8.547 8.547 8.402 0.145 RESID 19 (P): HA 4.612 4.612 4.477 0.135 RESID 19 (P): C 176.168 176.168 176.201 -0.033 RESID 19 (P): CA 63.182 63.182 62.383 0.798 RESID 19 (P): CB 32.172 32.172 32.573 -0.401 RESID 20 (T): N 121.618 121.618 115.779 5.839 RESID 20 (T): HA 4.236 4.236 4.518 -0.282 RESID 20 (T): C 172.353 172.353 173.021 -0.668 RESID 20 (T): CA 63.190 63.190 61.642 1.548 RESID 20 (T): CB 71.081 71.081 71.369 -0.288 RESID 20 (T): H 9.060 9.060 8.333 0.727 RESID 21 (V): N 127.181 127.181 128.080 -0.899 RESID 21 (V): HA 4.594 4.594 4.897 -0.303 RESID 21 (V): C 175.430 175.430 174.630 0.800 RESID 21 (V): CA 61.641 61.641 60.452 1.189 RESID 21 (V): CB 32.330 32.330 33.006 -0.676 RESID 21 (V): H 8.549 8.549 8.529 0.020 RESID 22 (I): N 130.361 130.361 129.035 1.326 RESID 22 (I): HA 4.301 4.301 4.516 -0.215 RESID 22 (I): C 173.845 173.845 174.231 -0.386 RESID 22 (I): CA 59.654 59.654 60.118 -0.464 RESID 22 (I): CB 39.797 39.797 40.500 -0.703 RESID 22 (I): H 8.901 8.901 9.059 -0.158 RESID 23 (R): N 125.867 125.867 126.792 -0.925 RESID 23 (R): HA 5.490 5.490 4.972 0.518 RESID 23 (R): C 174.214 174.214 175.005 -0.791 RESID 23 (R): CA 54.176 54.176 55.040 -0.864 RESID 23 (R): CB 34.569 34.569 33.171 1.398 RESID 23 (R): H 8.679 8.679 8.689 -0.010 RESID 24 (W): N 123.202 123.202 129.126 -5.924 RESID 24 (W): HA 4.817 4.817 4.846 -0.029 RESID 24 (W): C 177.268 177.268 173.616 3.652 RESID 24 (W): CA 55.975 55.975 56.103 -0.128 RESID 24 (W): CB 32.275 32.275 31.763 0.512 RESID 24 (W): H 9.130 9.130 9.139 -0.009 RESID 25 (S): N 123.632 123.632 121.870 1.762 RESID 25 (S): HA 4.844 4.844 4.583 0.261 RESID 25 (S): CA 58.551 58.551 56.935 1.616 RESID 25 (S): CB 64.237 64.237 64.679 -0.442 RESID 25 (S): H 8.828 8.828 8.137 0.691 RESID 26 (E): HA 4.157 4.157 4.233 -0.076 RESID 26 (E): C 175.937 175.937 175.952 -0.015 RESID 26 (E): CA 55.392 55.392 56.791 -1.399 RESID 26 (E): CB 29.303 29.303 31.148 -1.845 RESID 27 (G): N 109.252 109.252 109.011 0.241 RESID 27 (G): C 173.366 173.366 174.073 -0.707 RESID 27 (G): CA 44.659 44.659 45.065 -0.406 RESID 27 (G): H 8.425 8.425 8.516 -0.091 RESID 28 (G): N 106.555 106.555 107.175 -0.620 RESID 28 (G): C 172.508 172.508 174.153 -1.645 RESID 28 (G): CA 43.733 43.733 44.212 -0.479 RESID 28 (G): H 7.939 7.939 8.263 -0.324 RESID 29 (K): N 120.690 120.690 118.162 2.528 RESID 29 (K): HA 4.640 4.640 4.545 0.095 RESID 29 (K): C 177.163 177.163 176.754 0.409 RESID 29 (K): CA 58.066 58.066 56.923 1.143 RESID 29 (K): CB 33.892 33.892 33.492 0.400 RESID 29 (K): H 10.041 10.041 8.346 1.695 RESID 30 (E): N 121.716 121.716 119.068 2.648 RESID 30 (E): HA 4.217 4.217 4.291 -0.074 RESID 30 (E): C 173.549 173.549 173.889 -0.340 RESID 30 (E): CA 56.010 56.010 55.461 0.549 RESID 30 (E): CB 32.345 32.345 31.852 0.493 RESID 30 (E): H 8.921 8.921 7.813 1.108 RESID 31 (V): N 124.290 124.290 122.039 2.251 RESID 31 (V): HA 4.465 4.465 4.848 -0.383 RESID 31 (V): C 173.517 173.517 174.505 -0.988 RESID 31 (V): CA 61.509 61.509 60.123 1.386 RESID 31 (V): CB 35.184 35.184 33.369 1.815 RESID 31 (V): H 7.643 7.643 7.965 -0.322 RESID 32 (F): N 124.288 124.288 122.207 2.081 RESID 32 (F): HA 5.579 5.579 5.378 0.201 RESID 32 (F): C 174.810 174.810 174.496 0.314 RESID 32 (F): CA 55.239 55.239 56.292 -1.053 RESID 32 (F): CB 44.416 44.416 43.847 0.569 RESID 32 (F): H 8.907 8.907 8.509 0.398 RESID 33 (I): N 116.983 116.983 119.700 -2.717 RESID 33 (I): HA 5.442 5.442 5.386 0.056 RESID 33 (I): C 173.651 173.651 173.833 -0.182 RESID 33 (I): CA 59.494 59.494 59.496 -0.002 RESID 33 (I): CB 43.358 43.358 42.135 1.223 RESID 33 (I): H 9.335 9.335 8.495 0.840 RESID 34 (S): N 117.312 117.312 120.147 -2.835 RESID 34 (S): HA 4.461 4.461 5.109 -0.648 RESID 34 (S): C 170.874 170.874 172.672 -1.798 RESID 34 (S): CA 57.403 57.403 57.529 -0.126 RESID 34 (S): CB 66.630 66.630 66.694 -0.064 RESID 34 (S): H 8.524 8.524 8.259 0.265 RESID 35 (G): N 107.585 107.585 108.384 -0.799 RESID 35 (G): C 171.975 171.975 171.784 0.191 RESID 35 (G): CA 45.359 45.359 44.105 1.254 RESID 35 (G): H 7.079 7.079 8.096 -1.017 RESID 36 (S): N 114.672 114.672 116.732 -2.060 RESID 36 (S): HA 3.499 3.499 4.292 -0.793 RESID 36 (S): C 177.350 177.350 176.772 0.578 RESID 36 (S): CA 60.910 60.910 61.051 -0.141 RESID 36 (S): CB 62.439 62.439 63.624 -1.185 RESID 36 (S): H 8.875 8.875 7.836 1.039 RESID 37 (F): N 118.700 118.700 118.279 0.421 RESID 37 (F): HA 4.476 4.476 4.429 0.047 RESID 37 (F): C 175.122 175.122 175.326 -0.204 RESID 37 (F): CA 56.991 56.991 58.627 -1.636 RESID 37 (F): CB 38.121 38.121 38.519 -0.398 RESID 37 (F): H 6.555 6.555 7.251 -0.696 RESID 38 (N): N 120.200 120.200 116.816 3.384 RESID 38 (N): HA 4.989 4.989 4.604 0.385 RESID 38 (N): C 176.279 176.279 174.756 1.523 RESID 38 (N): CA 51.275 51.275 51.780 -0.505 RESID 38 (N): CB 37.258 37.258 39.718 -2.460 RESID 38 (N): H 6.515 6.515 6.926 -0.411 RESID 39 (N): N 117.638 117.638 119.019 -1.381 RESID 39 (N): HA 4.354 4.354 4.456 -0.102 RESID 39 (N): C 173.003 173.003 174.852 -1.849 RESID 39 (N): CA 54.843 54.843 54.996 -0.153 RESID 39 (N): CB 37.196 37.196 37.632 -0.436 RESID 39 (N): H 7.890 7.890 7.584 0.306 RESID 40 (W): N 114.019 114.019 113.449 0.570 RESID 40 (W): HA 4.188 4.188 4.135 0.053 RESID 40 (W): C 177.846 177.846 176.312 1.534 RESID 40 (W): CA 57.367 57.367 58.107 -0.740 RESID 40 (W): CB 24.803 24.803 26.550 -1.747 RESID 40 (W): H 8.359 8.359 8.083 0.276 RESID 41 (S): N 114.771 114.771 115.206 -0.435 RESID 41 (S): HA 4.101 4.101 4.453 -0.352 RESID 41 (S): C 174.912 174.912 175.031 -0.119 RESID 41 (S): CA 61.121 61.121 60.365 0.755 RESID 41 (S): CB 64.278 64.278 64.215 0.063 RESID 41 (S): H 7.723 7.723 7.875 -0.152 RESID 42 (T): N 110.598 110.598 115.546 -4.948 RESID 42 (T): HA 4.619 4.619 4.453 0.166 RESID 42 (T): C 173.710 173.710 173.503 0.207 RESID 42 (T): CA 59.875 59.875 60.659 -0.784 RESID 42 (T): CB 71.080 71.080 70.613 0.467 RESID 42 (T): H 7.033 7.033 7.813 -0.780 RESID 43 (K): HA 4.798 4.798 4.701 0.097 RESID 43 (K): CA 55.182 55.182 55.141 0.041 RESID 43 (K): CB 33.180 33.180 32.829 0.351 RESID 44 (I): N 128.159 128.159 126.669 1.490 RESID 44 (I): HA 4.665 4.665 4.287 0.378 RESID 44 (I): CA 58.649 58.649 59.556 -0.907 RESID 44 (I): CB 40.546 40.546 38.151 2.395 RESID 44 (I): H 9.723 9.723 8.333 1.390 RESID 45 (P): HA 4.326 4.326 4.483 -0.157 RESID 45 (P): C 176.008 176.008 176.141 -0.133 RESID 45 (P): CA 63.150 63.150 62.420 0.730 RESID 45 (P): CB 32.071 32.071 32.301 -0.230 RESID 46 (L): N 122.618 122.618 125.453 -2.835 RESID 46 (L): HA 4.524 4.524 4.333 0.191 RESID 46 (L): CA 55.779 55.779 54.408 1.371 RESID 46 (L): CB 42.887 42.887 42.433 0.454 RESID 46 (L): H 8.210 8.210 8.143 0.067 RESID 47 (I): N 119.997 119.997 126.693 -6.696 RESID 47 (I): HA 4.386 4.386 3.993 0.393 RESID 47 (I): C 175.817 175.817 176.285 -0.468 RESID 47 (I): CA 59.462 59.462 61.205 -1.743 RESID 47 (I): CB 39.566 39.566 37.194 2.372 RESID 47 (I): H 8.719 8.719 8.091 0.628 RESID 48 (K): N 127.735 127.735 128.744 -1.009 RESID 48 (K): HA 3.938 3.938 3.985 -0.047 RESID 48 (K): C 176.291 176.291 175.904 0.387 RESID 48 (K): CA 56.688 56.688 56.410 0.278 RESID 48 (K): CB 32.749 32.749 32.956 -0.207 RESID 48 (K): H 8.656 8.656 8.527 0.129 RESID 49 (S): N 122.161 122.161 120.022 2.139 RESID 49 (S): HA 4.395 4.395 4.641 -0.246 RESID 49 (S): C 173.923 173.923 174.592 -0.669 RESID 49 (S): CA 56.646 56.646 56.742 -0.096 RESID 49 (S): CB 63.123 63.123 64.691 -1.568 RESID 49 (S): H 8.629 8.629 8.286 0.343 RESID 50 (H): HA 4.065 4.065 4.546 -0.481 RESID 50 (H): CA 58.070 58.070 57.855 0.214 RESID 50 (H): CB 27.571 27.571 30.032 -2.461 RESID 51 (N): HA 4.731 4.731 4.707 0.024 RESID 51 (N): CA 53.837 53.837 53.639 0.198 RESID 51 (N): CB 39.159 39.159 39.840 -0.681 RESID 52 (D): N 119.232 119.232 117.090 2.142 RESID 52 (D): HA 4.982 4.982 4.636 0.346 RESID 52 (D): C 174.161 174.161 174.587 -0.426 RESID 52 (D): CA 53.613 53.613 53.468 0.145 RESID 52 (D): CB 43.595 43.595 43.565 0.031 RESID 52 (D): H 8.011 8.011 7.620 0.391 RESID 53 (F): N 118.122 118.122 118.904 -0.782 RESID 53 (F): HA 5.186 5.186 4.733 0.453 RESID 53 (F): C 175.296 175.296 176.112 -0.816 RESID 53 (F): CA 57.446 57.446 59.218 -1.772 RESID 53 (F): CB 41.963 41.963 40.154 1.810 RESID 53 (F): H 8.516 8.516 8.376 0.140 RESID 54 (V): N 118.602 118.602 114.959 3.643 RESID 54 (V): HA 5.337 5.337 5.322 0.015 RESID 54 (V): CA 60.386 60.386 60.470 -0.084 RESID 54 (V): CB 36.684 36.684 36.189 0.495 RESID 54 (V): H 9.350 9.350 8.941 0.409 RESID 55 (A): HA 4.728 4.728 4.922 -0.194 RESID 55 (A): C 174.798 174.798 175.381 -0.583 RESID 55 (A): CA 50.792 50.792 50.819 -0.027 RESID 55 (A): CB 21.382 21.382 22.620 -1.238 RESID 56 (I): N 121.147 121.147 124.920 -3.773 RESID 56 (I): HA 4.543 4.543 4.352 0.191 RESID 56 (I): C 175.528 175.528 175.361 0.167 RESID 56 (I): CA 60.901 60.901 60.761 0.140 RESID 56 (I): CB 38.343 38.343 37.936 0.407 RESID 56 (I): H 8.218 8.218 8.550 -0.332 RESID 57 (L): N 127.262 127.262 127.407 -0.145 RESID 57 (L): HA 4.529 4.529 4.456 0.073 RESID 57 (L): C 175.136 175.136 175.550 -0.414 RESID 57 (L): CA 52.714 52.714 53.176 -0.462 RESID 57 (L): CB 45.291 45.291 43.592 1.699 RESID 57 (L): H 8.808 8.808 8.588 0.220 RESID 58 (D): N 124.321 124.321 120.143 4.178 RESID 58 (D): HA 4.650 4.650 4.740 -0.090 RESID 58 (D): C 174.919 174.919 174.951 -0.032 RESID 58 (D): CA 52.987 52.987 52.733 0.254 RESID 58 (D): CB 39.673 39.673 39.937 -0.264 RESID 58 (D): H 8.593 8.593 8.331 0.262 RESID 59 (L): N 123.969 123.969 122.188 1.781 RESID 59 (L): HA 4.572 4.572 4.665 -0.093 RESID 59 (L): C 175.046 175.046 175.341 -0.295 RESID 59 (L): CA 50.964 50.964 51.060 -0.096 RESID 59 (L): CB 42.953 42.953 42.915 0.038 RESID 59 (L): H 7.685 7.685 7.794 -0.109 RESID 60 (P): HA 4.628 4.628 4.316 0.312 RESID 60 (P): C 175.565 175.565 176.023 -0.458 RESID 60 (P): CA 61.577 61.577 64.413 -2.836 RESID 60 (P): CB 32.705 32.705 32.487 0.218 RESID 61 (E): N 119.228 119.228 118.278 0.950 RESID 61 (E): HA 3.887 3.887 4.467 -0.580 RESID 61 (E): C 176.144 176.144 175.188 0.956 RESID 61 (E): CA 57.488 57.488 56.238 1.250 RESID 61 (E): CB 30.276 30.276 31.280 -1.004 RESID 61 (E): H 8.507 8.507 8.032 0.475 RESID 62 (G): N 111.560 111.560 114.981 -3.421 RESID 62 (G): C 171.300 171.300 172.362 -1.062 RESID 62 (G): CA 43.532 43.532 45.582 -2.050 RESID 62 (G): H 8.831 8.831 8.674 0.157 RESID 63 (E): N 119.060 119.060 123.518 -4.458 RESID 63 (E): HA 4.857 4.857 4.789 0.068 RESID 63 (E): C 175.572 175.572 173.976 1.596 RESID 63 (E): CA 54.917 54.917 55.345 -0.428 RESID 63 (E): CB 31.372 31.372 32.043 -0.671 RESID 63 (E): H 8.015 8.015 8.142 -0.127 RESID 64 (H): N 121.537 121.537 122.512 -0.975 RESID 64 (H): HA 4.852 4.852 5.116 -0.264 RESID 64 (H): C 174.629 174.629 174.188 0.441 RESID 64 (H): CA 55.046 55.046 55.253 -0.207 RESID 64 (H): CB 34.139 34.139 33.087 1.052 RESID 64 (H): H 8.832 8.832 9.268 -0.436 RESID 65 (Q): N 121.618 121.618 119.956 1.662 RESID 65 (Q): HA 5.705 5.705 5.291 0.414 RESID 65 (Q): C 176.317 176.317 175.958 0.359 RESID 65 (Q): CA 53.957 53.957 55.306 -1.349 RESID 65 (Q): CB 32.362 32.362 31.847 0.515 RESID 65 (Q): H 8.684 8.684 8.432 0.252 RESID 66 (Y): N 116.465 116.465 116.206 0.259 RESID 66 (Y): HA 5.317 5.317 5.054 0.263 RESID 66 (Y): C 171.716 171.716 172.828 -1.112 RESID 66 (Y): CA 56.868 56.868 56.636 0.232 RESID 66 (Y): CB 41.007 41.007 40.810 0.197 RESID 66 (Y): H 8.943 8.943 9.427 -0.484 RESID 67 (K): N 119.934 119.934 117.483 2.451 RESID 67 (K): HA 4.524 4.524 5.034 -0.510 RESID 67 (K): C 173.050 173.050 174.328 -1.278 RESID 67 (K): CA 57.695 57.695 54.136 3.559 RESID 67 (K): CB 36.637 36.637 37.327 -0.689 RESID 67 (K): H 9.087 9.087 8.211 0.876 RESID 68 (F): N 120.459 120.459 119.612 0.847 RESID 68 (F): HA 5.512 5.512 5.099 0.413 RESID 68 (F): C 173.807 173.807 174.969 -1.162 RESID 68 (F): CA 57.137 57.137 56.573 0.564 RESID 68 (F): CB 40.781 40.781 41.513 -0.732 RESID 68 (F): H 7.962 7.962 8.320 -0.358 RESID 69 (F): N 125.179 125.179 123.656 1.523 RESID 69 (F): HA 4.716 4.716 4.819 -0.103 RESID 69 (F): C 174.473 174.473 173.552 0.921 RESID 69 (F): CA 56.297 56.297 56.033 0.264 RESID 69 (F): CB 40.746 40.746 41.642 -0.897 RESID 69 (F): H 8.836 8.836 8.623 0.213 RESID 70 (V): N 127.072 127.072 126.663 0.409 RESID 70 (V): HA 4.389 4.389 4.506 -0.117 RESID 70 (V): C 175.646 175.646 175.904 -0.258 RESID 70 (V): CA 60.703 60.703 59.245 1.458 RESID 70 (V): CB 33.685 33.685 33.319 0.366 RESID 70 (V): H 8.750 8.750 8.130 0.620 RESID 71 (D): N 129.004 129.004 128.686 0.318 RESID 71 (D): HA 4.281 4.281 4.167 0.114 RESID 71 (D): C 176.141 176.141 176.167 -0.026 RESID 71 (D): CA 55.751 55.751 55.207 0.544 RESID 71 (D): CB 39.670 39.670 40.282 -0.612 RESID 71 (D): H 8.968 8.968 8.702 0.266 RESID 72 (G): N 100.892 100.892 103.476 -2.584 RESID 72 (G): C 173.156 173.156 173.646 -0.490 RESID 72 (G): CA 45.467 45.467 44.985 0.482 RESID 72 (G): H 7.532 7.532 8.096 -0.564 RESID 73 (Q): N 117.670 117.670 117.574 0.096 RESID 73 (Q): HA 4.521 4.521 4.459 0.062 RESID 73 (Q): C 174.015 174.015 174.568 -0.553 RESID 73 (Q): CA 53.315 53.315 53.459 -0.144 RESID 73 (Q): CB 31.897 31.897 31.928 -0.031 RESID 73 (Q): H 6.972 6.972 7.262 -0.290 RESID 74 (W): N 124.138 124.138 123.445 0.693 RESID 74 (W): HA 5.693 5.693 4.928 0.765 RESID 74 (W): C 177.147 177.147 177.069 0.078 RESID 74 (W): CA 57.020 57.020 57.359 -0.339 RESID 74 (W): CB 30.432 30.432 29.746 0.686 RESID 74 (W): H 8.989 8.989 8.523 0.466 RESID 75 (V): N 123.056 123.056 120.561 2.495 RESID 75 (V): HA 4.940 4.940 4.800 0.140 RESID 75 (V): C 172.513 172.513 174.059 -1.546 RESID 75 (V): CA 61.024 61.024 59.553 1.471 RESID 75 (V): CB 36.364 36.364 35.727 0.637 RESID 75 (V): H 9.824 9.824 8.198 1.626 RESID 76 (H): N 120.174 120.174 119.845 0.329 RESID 76 (H): HA 5.581 5.581 5.131 0.450 RESID 76 (H): C 173.141 173.141 173.848 -0.707 RESID 76 (H): CA 54.214 54.214 54.485 -0.271 RESID 76 (H): CB 32.942 32.942 32.314 0.628 RESID 76 (H): H 7.732 7.732 8.394 -0.662 RESID 77 (D): N 121.468 121.468 121.805 -0.337 RESID 77 (D): HA 5.148 5.148 4.890 0.258 RESID 77 (D): C 177.178 177.178 175.937 1.241 RESID 77 (D): CA 50.586 50.586 50.482 0.104 RESID 77 (D): CB 42.265 42.265 42.330 -0.065 RESID 77 (D): H 10.724 10.724 8.790 1.934 RESID 78 (P): HA 4.561 4.561 4.573 -0.012 RESID 78 (P): C 177.474 177.474 176.602 0.872 RESID 78 (P): CA 64.070 64.070 64.212 -0.142 RESID 78 (P): CB 32.341 32.341 32.558 -0.217 RESID 79 (S): N 116.156 116.156 112.511 3.645 RESID 79 (S): HA 4.516 4.516 4.525 -0.009 RESID 79 (S): C 173.815 173.815 174.674 -0.859 RESID 79 (S): CA 59.325 59.325 59.205 0.120 RESID 79 (S): CB 63.859 63.859 63.559 0.300 RESID 79 (S): H 8.891 8.891 8.409 0.482 RESID 80 (E): N 122.460 122.460 120.325 2.135 RESID 80 (E): HA 5.007 5.007 4.751 0.256 RESID 80 (E): CA 53.408 53.408 53.717 -0.309 RESID 80 (E): CB 30.595 30.595 30.773 -0.178 RESID 80 (E): H 7.367 7.367 7.665 -0.298 RESID 81 (P): HA 4.481 4.481 4.563 -0.082 RESID 81 (P): C 177.067 177.067 175.967 1.100 RESID 81 (P): CA 63.751 63.751 62.983 0.768 RESID 81 (P): CB 32.526 32.526 32.445 0.081 RESID 82 (V): N 114.124 114.124 117.159 -3.035 RESID 82 (V): HA 5.595 5.595 5.148 0.447 RESID 82 (V): C 175.730 175.730 174.910 0.820 RESID 82 (V): CA 58.539 58.539 59.474 -0.935 RESID 82 (V): CB 36.666 36.666 34.975 1.691 RESID 82 (V): H 8.192 8.192 7.944 0.248 RESID 83 (V): N 117.870 117.870 119.972 -2.102 RESID 83 (V): HA 4.441 4.441 4.828 -0.387 RESID 83 (V): C 172.570 172.570 174.548 -1.978 RESID 83 (V): CA 59.813 59.813 59.764 0.049 RESID 83 (V): CB 35.576 35.576 35.067 0.509 RESID 83 (V): H 8.911 8.911 8.814 0.097 RESID 84 (T): N 120.137 120.137 115.556 4.581 RESID 84 (T): HA 4.783 4.783 4.996 -0.213 RESID 84 (T): C 175.257 175.257 174.094 1.163 RESID 84 (T): CA 61.934 61.934 60.816 1.118 RESID 84 (T): CB 68.748 68.748 69.969 -1.221 RESID 84 (T): H 8.228 8.228 8.146 0.082 RESID 85 (S): N 125.178 125.178 119.998 5.180 RESID 85 (S): HA 4.552 4.552 4.331 0.221 RESID 85 (S): C 176.875 176.875 176.386 0.489 RESID 85 (S): CA 57.286 57.286 57.531 -0.245 RESID 85 (S): CB 66.744 66.744 64.217 2.527 RESID 85 (S): H 9.641 9.641 8.640 1.001 RESID 86 (Q): N 121.080 121.080 120.816 0.264 RESID 86 (Q): HA 4.113 4.113 4.259 -0.146 RESID 86 (Q): C 176.393 176.393 175.635 0.758 RESID 86 (Q): CA 58.290 58.290 57.786 0.504 RESID 86 (Q): CB 28.443 28.443 28.292 0.151 RESID 86 (Q): H 9.379 9.379 8.778 0.601 RESID 87 (L): N 117.582 117.582 117.616 -0.034 RESID 87 (L): HA 4.290 4.290 4.527 -0.237 RESID 87 (L): C 175.023 175.023 177.465 -2.442 RESID 87 (L): CA 54.320 54.320 54.032 0.288 RESID 87 (L): CB 44.277 44.277 41.604 2.673 RESID 87 (L): H 7.352 7.352 7.484 -0.132 RESID 88 (G): N 106.852 106.852 107.474 -0.622 RESID 88 (G): C 174.437 174.437 174.451 -0.014 RESID 88 (G): CA 44.892 44.892 45.373 -0.481 RESID 88 (G): H 7.942 7.942 7.662 0.280 RESID 89 (T): N 109.212 109.212 111.604 -2.392 RESID 89 (T): HA 4.520 4.520 4.435 0.085 RESID 89 (T): C 172.232 172.232 174.411 -2.179 RESID 89 (T): CA 58.639 58.639 60.692 -2.053 RESID 89 (T): CB 70.922 70.922 69.805 1.117 RESID 89 (T): H 7.086 7.086 7.511 -0.425 RESID 90 (I): N 121.192 121.192 127.007 -5.815 RESID 90 (I): HA 4.346 4.346 4.695 -0.349 RESID 90 (I): CA 60.578 60.578 60.138 0.440 RESID 90 (I): CB 38.022 38.022 36.136 1.886 RESID 90 (I): H 8.529 8.529 8.622 -0.093 RESID 91 (N): N 123.832 123.832 125.378 -1.546 RESID 91 (N): HA 5.331 5.331 5.311 0.020 RESID 91 (N): C 175.606 175.606 173.876 1.730 RESID 91 (N): CA 50.679 50.679 51.257 -0.578 RESID 91 (N): CB 42.029 42.029 42.375 -0.346 RESID 91 (N): H 8.813 8.813 8.771 0.042 RESID 92 (N): N 114.977 114.977 116.977 -2.000 RESID 92 (N): HA 5.730 5.730 5.194 0.536 RESID 92 (N): C 173.714 173.714 173.248 0.466 RESID 92 (N): CA 54.557 54.557 52.802 1.755 RESID 92 (N): CB 42.275 42.275 41.135 1.140 RESID 92 (N): H 8.693 8.693 8.393 0.300 RESID 93 (L): N 120.049 120.049 124.222 -4.173 RESID 93 (L): HA 5.339 5.339 5.032 0.307 RESID 93 (L): C 175.937 175.937 175.363 0.574 RESID 93 (L): CA 53.394 53.394 54.200 -0.806 RESID 93 (L): CB 47.237 47.237 45.036 2.201 RESID 93 (L): H 7.589 7.589 8.085 -0.496 RESID 94 (I): N 124.644 124.644 127.425 -2.781 RESID 94 (I): HA 4.893 4.893 4.633 0.260 RESID 94 (I): C 172.070 172.070 173.944 -1.874 RESID 94 (I): CA 59.250 59.250 59.602 -0.353 RESID 94 (I): CB 42.095 42.095 42.036 0.059 RESID 94 (I): H 9.266 9.266 9.478 -0.212 RESID 95 (H): N 126.857 126.857 126.264 0.593 RESID 95 (H): HA 5.137 5.137 5.001 0.136 RESID 95 (H): C 174.569 174.569 174.437 0.132 RESID 95 (H): CA 54.357 54.357 54.255 0.102 RESID 95 (H): CB 31.183 31.183 32.618 -1.435 RESID 95 (H): H 8.704 8.704 8.539 0.165 RESID 96 (V): N 128.553 128.553 123.536 5.017 RESID 96 (V): HA 4.149 4.149 4.360 -0.211 RESID 96 (V): C 175.533 175.533 175.067 0.466 RESID 96 (V): CA 62.493 62.493 61.530 0.963 RESID 96 (V): CB 32.371 32.371 33.807 -1.437 RESID 96 (V): H 9.101 9.101 8.331 0.770 RESID 97 (K): N 128.639 128.639 127.561 1.078 RESID 97 (K): HA 4.581 4.581 4.540 0.041 RESID 97 (K): C 176.045 176.045 175.542 0.503 RESID 97 (K): CA 55.149 55.149 54.913 0.236 RESID 97 (K): CB 34.664 34.664 34.855 -0.191 RESID 97 (K): H 8.715 8.715 8.491 0.224 RESID 98 (K): N 122.779 122.779 122.607 0.172 RESID 98 (K): HA 4.150 4.150 4.343 -0.193 RESID 98 (K): C 176.953 176.953 177.323 -0.370 RESID 98 (K): CA 57.297 57.297 56.075 1.222 RESID 98 (K): CB 32.857 32.857 32.473 0.384 RESID 98 (K): H 8.736 8.736 8.601 0.135 RESID 99 (S): N 116.779 116.779 122.103 -5.324 RESID 99 (S): HA 4.378 4.378 4.513 -0.135 RESID 99 (S): C 174.365 174.365 175.289 -0.924 RESID 99 (S): CA 58.599 58.599 60.311 -1.712 RESID 99 (S): CB 63.763 63.763 63.014 0.749 RESID 99 (S): H 8.394 8.394 8.853 -0.459 RESID 100 (D): N 122.456 122.456 121.879 0.577 RESID 100 (D): HA 4.542 4.542 4.573 -0.031 RESID 100 (D): C 175.829 175.829 177.200 -1.371 RESID 100 (D): CA 54.888 54.888 57.058 -2.170 RESID 100 (D): CB 40.971 40.971 40.713 0.258 RESID 100 (D): H 8.289 8.289 8.571 -0.282 RESID 101 (F): N 118.610 118.610 118.610 0.000 RESID 101 (F): HA 4.605 4.605 4.307 0.298 RESID 101 (F): C 175.336 175.336 176.801 -1.465 RESID 101 (F): CA 57.475 57.475 60.047 -2.572 RESID 101 (F): CB 39.632 39.632 39.655 -0.023 RESID 101 (F): H 7.920 7.920 7.993 -0.073 RESID 102 (E): N 122.036 122.036 117.369 4.667 RESID 102 (E): HA 4.210 4.210 4.415 -0.205 RESID 102 (E): CA 56.356 56.356 57.349 -0.993 RESID 102 (E): CB 30.629 30.629 31.089 -0.460 RESID 102 (E): H 8.133 8.133 8.114 0.019 RESID 103 (V): N 120.634 120.634 121.016 -0.382 RESID 103 (V): HA 4.050 4.050 4.273 -0.223 RESID 103 (V): CA 61.837 61.837 60.492 1.345 RESID 103 (V): CB 33.191 33.191 31.868 1.323 RESID 103 (V): H 7.929 7.929 7.930 -0.001 RESID 104 (F): N 124.373 124.373 127.572 -3.199 RESID 104 (F): HA 4.727 4.727 4.181 0.546 RESID 104 (F): C 174.547 174.547 175.482 -0.935 RESID 104 (F): CA 57.194 57.194 60.791 -3.597 RESID 104 (F): CB 39.987 39.987 39.496 0.491 RESID 104 (F): H 8.343 8.343 9.075 -0.732 N HA C CA CB H RESID 3 (M): -0.849 -0.326 0.746 -0.034 -1.542 -0.121 RESID 4 (G): 0.615 ----- 1.158 -0.099 ----- -0.031 RESID 5 (I): 3.722 -0.411 1.241 1.240 -1.062 -0.208 RESID 6 (R): 3.884 -0.138 0.735 0.534 -0.245 -0.026 RESID 7 (N): 4.552 -0.227 ----- 0.887 -2.588 0.010 RESID 8 (S): 0.751 -0.187 0.192 0.212 -0.283 -0.118 RESID 9 (D): 1.063 0.062 -0.430 -0.959 -0.360 -0.006 RESID 10 (S): 1.353 -0.541 1.235 0.338 -0.034 -0.531 RESID 11 (V): 1.063 -0.177 0.886 0.224 1.126 0.362 RESID 12 (K): 4.006 ----- ----- 0.988 -0.443 0.511 RESID 13 (P): ----- -0.009 0.753 0.401 0.345 ----- RESID 14 (T): 2.305 0.136 0.434 -1.302 0.834 0.052 RESID 15 (Q): -1.399 -0.229 -0.348 0.486 -1.421 0.056 RESID 16 (Q): 2.422 0.141 -1.481 -1.415 0.909 -0.214 RESID 17 (A): 3.148 0.212 -0.507 -0.436 1.361 0.358 RESID 18 (R): -3.885 0.375 -0.750 -1.248 1.050 0.145 RESID 19 (P): ----- 0.135 -0.033 0.798 -0.401 ----- RESID 20 (T): 5.839 -0.282 -0.668 1.548 -0.288 0.727 RESID 21 (V): -0.899 -0.303 0.800 1.189 -0.676 0.020 RESID 22 (I): 1.326 -0.215 -0.386 -0.464 -0.703 -0.158 RESID 23 (R): -0.925 0.518 -0.791 -0.864 1.398 -0.010 RESID 24 (W): -5.924 -0.029 3.652 -0.128 0.512 -0.009 RESID 25 (S): 1.762 0.261 ----- 1.616 -0.442 0.691 RESID 26 (E): ----- -0.076 -0.015 -1.399 -1.845 ----- RESID 27 (G): 0.241 ----- -0.707 -0.406 ----- -0.091 RESID 28 (G): -0.620 ----- -1.645 -0.479 ----- -0.324 RESID 29 (K): 2.528 0.095 0.409 1.143 0.400 1.695 RESID 30 (E): 2.648 -0.074 -0.340 0.549 0.493 1.108 RESID 31 (V): 2.251 -0.383 -0.988 1.386 1.815 -0.322 RESID 32 (F): 2.081 0.201 0.314 -1.053 0.569 0.398 RESID 33 (I): -2.717 0.056 -0.182 -0.002 1.223 0.840 RESID 34 (S): -2.835 -0.648 -1.798 -0.126 -0.064 0.265 RESID 35 (G): -0.799 ----- 0.191 1.254 ----- -1.017 RESID 36 (S): -2.060 -0.793 0.578 -0.141 -1.185 1.039 RESID 37 (F): 0.421 0.047 -0.204 -1.636 -0.398 -0.696 RESID 38 (N): 3.384 0.385 1.523 -0.505 -2.460 -0.411 RESID 39 (N): -1.381 -0.102 -1.849 -0.153 -0.436 0.306 RESID 40 (W): 0.570 0.053 1.534 -0.740 -1.747 0.276 RESID 41 (S): -0.435 -0.352 -0.119 0.755 0.063 -0.152 RESID 42 (T): -4.948 0.166 0.207 -0.784 0.467 -0.780 RESID 43 (K): ----- 0.097 ----- 0.041 0.351 ----- RESID 44 (I): 1.490 0.378 ----- -0.907 2.395 1.390 RESID 45 (P): ----- -0.157 -0.133 0.730 -0.230 ----- RESID 46 (L): -2.835 0.191 ----- 1.371 0.454 0.067 RESID 47 (I): -6.696 0.393 -0.468 -1.743 2.372 0.628 RESID 48 (K): -1.009 -0.047 0.387 0.278 -0.207 0.129 RESID 49 (S): 2.139 -0.246 -0.669 -0.096 -1.568 0.343 RESID 50 (H): ----- -0.481 ----- 0.214 -2.461 ----- RESID 51 (N): ----- 0.024 ----- 0.198 -0.681 ----- RESID 52 (D): 2.142 0.346 -0.426 0.145 0.031 0.391 RESID 53 (F): -0.782 0.453 -0.816 -1.772 1.810 0.140 RESID 54 (V): 3.643 0.015 ----- -0.084 0.495 0.409 RESID 55 (A): ----- -0.194 -0.583 -0.027 -1.238 ----- RESID 56 (I): -3.773 0.191 0.167 0.140 0.407 -0.332 RESID 57 (L): -0.145 0.073 -0.414 -0.462 1.699 0.220 RESID 58 (D): 4.178 -0.090 -0.032 0.254 -0.264 0.262 RESID 59 (L): 1.781 -0.093 -0.295 -0.096 0.038 -0.109 RESID 60 (P): ----- 0.312 -0.458 -2.836 0.218 ----- RESID 61 (E): 0.950 -0.580 0.956 1.250 -1.004 0.475 RESID 62 (G): -3.421 ----- -1.062 -2.050 ----- 0.157 RESID 63 (E): -4.458 0.068 1.596 -0.428 -0.671 -0.127 RESID 64 (H): -0.975 -0.264 0.441 -0.207 1.052 -0.436 RESID 65 (Q): 1.662 0.414 0.359 -1.349 0.515 0.252 RESID 66 (Y): 0.259 0.263 -1.112 0.232 0.197 -0.484 RESID 67 (K): 2.451 -0.510 -1.278 3.559 -0.689 0.876 RESID 68 (F): 0.847 0.413 -1.162 0.564 -0.732 -0.358 RESID 69 (F): 1.523 -0.103 0.921 0.264 -0.897 0.213 RESID 70 (V): 0.409 -0.117 -0.258 1.458 0.366 0.620 RESID 71 (D): 0.318 0.114 -0.026 0.544 -0.612 0.266 RESID 72 (G): -2.584 ----- -0.490 0.482 ----- -0.564 RESID 73 (Q): 0.096 0.062 -0.553 -0.144 -0.031 -0.290 RESID 74 (W): 0.693 0.765 0.078 -0.339 0.686 0.466 RESID 75 (V): 2.495 0.140 -1.546 1.471 0.637 1.626 RESID 76 (H): 0.329 0.450 -0.707 -0.271 0.628 -0.662 RESID 77 (D): -0.337 0.258 1.241 0.104 -0.065 1.934 RESID 78 (P): ----- -0.012 0.872 -0.142 -0.217 ----- RESID 79 (S): 3.645 -0.009 -0.859 0.120 0.300 0.482 RESID 80 (E): 2.135 0.256 ----- -0.309 -0.178 -0.298 RESID 81 (P): ----- -0.082 1.100 0.768 0.081 ----- RESID 82 (V): -3.035 0.447 0.820 -0.935 1.691 0.248 RESID 83 (V): -2.102 -0.387 -1.978 0.049 0.509 0.097 RESID 84 (T): 4.581 -0.213 1.163 1.118 -1.221 0.082 RESID 85 (S): 5.180 0.221 0.489 -0.245 2.527 1.001 RESID 86 (Q): 0.264 -0.146 0.758 0.504 0.151 0.601 RESID 87 (L): -0.034 -0.237 -2.442 0.288 2.673 -0.132 RESID 88 (G): -0.622 ----- -0.014 -0.481 ----- 0.280 RESID 89 (T): -2.392 0.085 -2.179 -2.053 1.117 -0.425 RESID 90 (I): -5.815 -0.349 ----- 0.440 1.886 -0.093 RESID 91 (N): -1.546 0.020 1.730 -0.578 -0.346 0.042 RESID 92 (N): -2.000 0.536 0.466 1.755 1.140 0.300 RESID 93 (L): -4.173 0.307 0.574 -0.806 2.201 -0.496 RESID 94 (I): -2.781 0.260 -1.874 -0.353 0.059 -0.212 RESID 95 (H): 0.593 0.136 0.132 0.102 -1.435 0.165 RESID 96 (V): 5.017 -0.211 0.466 0.963 -1.437 0.770 RESID 97 (K): 1.078 0.041 0.503 0.236 -0.191 0.224 RESID 98 (K): 0.172 -0.193 -0.370 1.222 0.384 0.135 RESID 99 (S): -5.324 -0.135 -0.924 -1.712 0.749 -0.459 RESID 100 (D): 0.577 -0.031 -1.371 -2.170 0.258 -0.282 RESID 101 (F): 0.000 0.298 -1.465 -2.572 -0.023 -0.073 RESID 102 (E): 4.667 -0.205 ----- -0.993 -0.460 0.019 RESID 103 (V): -0.382 -0.223 ----- 1.345 1.323 -0.001 RESID 104 (F): -3.199 0.546 -0.935 -3.597 0.491 -0.732 DATA CS_STAT_INFO N RMS: 2.811 ppm Count: 92 Average Difference: -0.111 +/- 2.824 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 108 Average Difference: 0.017 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 1.024 ppm Count: 90 Average Difference: 0.081 +/- 1.026 ppm DATA CS_STAT_INFO CA RMS: 1.081 ppm Count: 103 Average Difference: 0.060 +/- 1.085 ppm DATA CS_STAT_INFO CB RMS: 1.092 ppm Count: 96 Average Difference: -0.088 +/- 1.094 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 92 Average Difference: -0.124 +/- 0.544 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): N 116.886 116.886 126.718 -9.832 RESID 2 (A): HA 4.355 4.355 4.653 -0.298 RESID 2 (A): C 177.706 177.706 176.555 1.151 RESID 2 (A): CA 52.606 52.606 52.153 0.453 RESID 2 (A): CB 19.392 19.392 18.397 0.995 RESID 2 (A): H 7.160 7.160 8.189 -1.029 RESID 3 (M): N 119.671 119.671 122.730 -3.059 RESID 3 (M): HA 4.477 4.477 4.635 -0.158 RESID 3 (M): C 176.670 176.670 175.829 0.841 RESID 3 (M): CA 55.587 55.587 55.224 0.363 RESID 3 (M): CB 32.898 32.898 31.480 1.418 RESID 3 (M): H 8.525 8.525 7.999 0.526 RESID 4 (G): N 110.196 110.196 111.479 -1.283 RESID 4 (G): C 173.834 173.834 173.513 0.321 RESID 4 (G): CA 45.322 45.322 45.598 -0.276 RESID 4 (G): H 8.395 8.395 8.673 -0.278 RESID 5 (I): N 120.204 120.204 120.545 -0.341 RESID 5 (I): HA 4.185 4.185 4.318 -0.133 RESID 5 (I): C 176.241 176.241 175.408 0.833 RESID 5 (I): CA 61.105 61.105 60.945 0.160 RESID 5 (I): CB 38.877 38.877 39.914 -1.037 RESID 5 (I): H 7.986 7.986 7.647 0.339 RESID 6 (R): N 125.289 125.289 126.896 -1.607 RESID 6 (R): HA 4.371 4.371 4.528 -0.157 RESID 6 (R): C 175.963 175.963 174.856 1.107 RESID 6 (R): CA 55.901 55.901 55.822 0.079 RESID 6 (R): CB 30.913 30.913 30.109 0.804 RESID 6 (R): H 8.464 8.464 8.537 -0.073 RESID 7 (N): N 120.955 120.955 122.670 -1.715 RESID 7 (N): HA 4.702 4.702 4.944 -0.242 RESID 7 (N): CA 53.489 53.489 53.352 0.137 RESID 7 (N): CB 38.921 38.921 40.320 -1.399 RESID 7 (N): H 8.552 8.552 8.729 -0.177 RESID 8 (S): N 116.049 116.049 118.419 -2.370 RESID 8 (S): HA 4.418 4.418 4.674 -0.256 RESID 8 (S): C 174.411 174.411 173.423 0.988 RESID 8 (S): CA 58.729 58.729 57.978 0.751 RESID 8 (S): CB 63.748 63.748 63.690 0.059 RESID 8 (S): H 8.369 8.369 8.890 -0.521 RESID 9 (D): N 122.115 122.115 122.473 -0.358 RESID 9 (D): HA 4.631 4.631 4.791 -0.160 RESID 9 (D): C 176.309 176.309 175.498 0.811 RESID 9 (D): CA 54.633 54.633 53.642 0.991 RESID 9 (D): CB 41.099 41.099 40.859 0.239 RESID 9 (D): H 8.336 8.336 8.367 -0.031 RESID 10 (S): N 115.473 115.473 117.913 -2.440 RESID 10 (S): HA 4.427 4.427 4.653 -0.226 RESID 10 (S): C 174.344 174.344 173.882 0.462 RESID 10 (S): CA 58.568 58.568 57.590 0.978 RESID 10 (S): CB 63.894 63.894 63.191 0.703 RESID 10 (S): H 8.140 8.140 8.227 -0.087 RESID 11 (V): N 121.765 121.765 124.508 -2.743 RESID 11 (V): HA 4.111 4.111 4.104 0.007 RESID 11 (V): C 175.840 175.840 175.804 0.036 RESID 11 (V): CA 62.225 62.225 62.711 -0.486 RESID 11 (V): CB 32.578 32.578 31.511 1.067 RESID 11 (V): H 8.044 8.044 8.342 -0.298 RESID 12 (K): N 126.665 126.665 129.135 -2.470 RESID 12 (K): CA 54.152 54.152 53.394 0.758 RESID 12 (K): CB 32.576 32.576 32.724 -0.148 RESID 12 (K): H 8.357 8.357 8.446 -0.089 RESID 13 (P): HA 4.487 4.487 4.513 -0.026 RESID 13 (P): C 177.048 177.048 176.042 1.006 RESID 13 (P): CA 63.143 63.143 62.770 0.374 RESID 13 (P): CB 32.185 32.185 31.827 0.358 RESID 14 (T): N 114.592 114.592 112.209 2.383 RESID 14 (T): HA 4.280 4.280 4.159 0.121 RESID 14 (T): C 174.490 174.490 174.120 0.370 RESID 14 (T): CA 62.033 62.033 63.256 -1.223 RESID 14 (T): CB 69.818 69.818 68.919 0.899 RESID 14 (T): H 8.235 8.235 8.158 0.077 RESID 15 (Q): N 122.606 122.606 122.154 0.452 RESID 15 (Q): HA 4.370 4.370 4.533 -0.163 RESID 15 (Q): C 175.455 175.455 175.547 -0.092 RESID 15 (Q): CA 55.624 55.624 54.646 0.978 RESID 15 (Q): CB 29.713 29.713 31.101 -1.388 RESID 15 (Q): H 8.382 8.382 8.291 0.091 RESID 16 (Q): N 122.140 122.140 117.538 4.602 RESID 16 (Q): HA 4.287 4.287 4.142 0.145 RESID 16 (Q): C 175.106 175.106 175.992 -0.886 RESID 16 (Q): CA 55.628 55.628 57.059 -1.431 RESID 16 (Q): CB 29.783 29.783 28.499 1.284 RESID 16 (Q): H 8.454 8.454 8.440 0.014 RESID 17 (A): N 125.456 125.456 124.447 1.009 RESID 17 (A): HA 4.323 4.323 4.128 0.195 RESID 17 (A): C 176.727 176.727 177.353 -0.626 RESID 17 (A): CA 51.835 51.835 52.019 -0.184 RESID 17 (A): CB 19.883 19.883 18.580 1.303 RESID 17 (A): H 8.330 8.330 7.800 0.530 RESID 18 (R): N 122.051 122.051 125.765 -3.714 RESID 18 (R): HA 4.648 4.648 4.269 0.379 RESID 18 (R): C 174.137 174.137 174.777 -0.640 RESID 18 (R): CA 53.331 53.331 54.303 -0.973 RESID 18 (R): CB 30.829 30.829 30.060 0.769 RESID 18 (R): H 8.547 8.547 8.421 0.126 RESID 19 (P): HA 4.612 4.612 4.411 0.201 RESID 19 (P): C 176.168 176.168 176.262 -0.094 RESID 19 (P): CA 63.182 63.182 62.536 0.646 RESID 19 (P): CB 32.172 32.172 32.406 -0.234 RESID 20 (T): N 121.618 121.618 117.308 4.310 RESID 20 (T): HA 4.236 4.236 4.538 -0.302 RESID 20 (T): C 172.353 172.353 172.876 -0.523 RESID 20 (T): CA 63.190 63.190 61.385 1.805 RESID 20 (T): CB 71.081 71.081 71.417 -0.336 RESID 20 (T): H 9.060 9.060 8.120 0.940 RESID 21 (V): N 127.181 127.181 128.045 -0.864 RESID 21 (V): HA 4.594 4.594 4.886 -0.292 RESID 21 (V): C 175.430 175.430 174.876 0.554 RESID 21 (V): CA 61.641 61.641 60.686 0.955 RESID 21 (V): CB 32.330 32.330 33.319 -0.989 RESID 21 (V): H 8.549 8.549 8.477 0.072 RESID 22 (I): N 130.361 130.361 129.064 1.297 RESID 22 (I): HA 4.301 4.301 4.456 -0.155 RESID 22 (I): C 173.845 173.845 174.478 -0.633 RESID 22 (I): CA 59.654 59.654 60.259 -0.605 RESID 22 (I): CB 39.797 39.797 40.418 -0.621 RESID 22 (I): H 8.901 8.901 8.994 -0.093 RESID 23 (R): N 125.867 125.867 126.733 -0.866 RESID 23 (R): HA 5.490 5.490 5.059 0.431 RESID 23 (R): C 174.214 174.214 175.038 -0.824 RESID 23 (R): CA 54.176 54.176 55.056 -0.880 RESID 23 (R): CB 34.569 34.569 33.518 1.051 RESID 23 (R): H 8.679 8.679 8.669 0.010 RESID 24 (W): N 123.202 123.202 126.251 -3.049 RESID 24 (W): HA 4.817 4.817 4.667 0.150 RESID 24 (W): C 177.268 177.268 173.547 3.721 RESID 24 (W): CA 55.975 55.975 56.270 -0.295 RESID 24 (W): CB 32.275 32.275 32.373 -0.098 RESID 24 (W): H 9.130 9.130 9.110 0.020 RESID 25 (S): N 123.632 123.632 121.646 1.986 RESID 25 (S): HA 4.844 4.844 4.346 0.498 RESID 25 (S): CA 58.551 58.551 57.156 1.395 RESID 25 (S): CB 64.237 64.237 63.727 0.510 RESID 25 (S): H 8.828 8.828 7.895 0.933 RESID 26 (E): HA 4.157 4.157 4.182 -0.025 RESID 26 (E): C 175.937 175.937 175.770 0.167 RESID 26 (E): CA 55.392 55.392 56.884 -1.492 RESID 26 (E): CB 29.303 29.303 31.129 -1.826 RESID 27 (G): N 109.252 109.252 107.661 1.591 RESID 27 (G): C 173.366 173.366 174.707 -1.341 RESID 27 (G): CA 44.659 44.659 45.218 -0.559 RESID 27 (G): H 8.425 8.425 8.596 -0.171 RESID 28 (G): N 106.555 106.555 108.098 -1.543 RESID 28 (G): C 172.508 172.508 174.708 -2.200 RESID 28 (G): CA 43.733 43.733 44.097 -0.364 RESID 28 (G): H 7.939 7.939 7.918 0.021 RESID 29 (K): N 120.690 120.690 116.930 3.760 RESID 29 (K): HA 4.640 4.640 4.478 0.162 RESID 29 (K): C 177.163 177.163 176.373 0.790 RESID 29 (K): CA 58.066 58.066 57.065 1.001 RESID 29 (K): CB 33.892 33.892 33.281 0.611 RESID 29 (K): H 10.041 10.041 8.254 1.787 RESID 30 (E): N 121.716 121.716 120.064 1.652 RESID 30 (E): HA 4.217 4.217 4.374 -0.157 RESID 30 (E): C 173.549 173.549 173.918 -0.369 RESID 30 (E): CA 56.010 56.010 55.075 0.935 RESID 30 (E): CB 32.345 32.345 31.326 1.020 RESID 30 (E): H 8.921 8.921 8.074 0.847 RESID 31 (V): N 124.290 124.290 122.121 2.169 RESID 31 (V): HA 4.465 4.465 4.634 -0.169 RESID 31 (V): C 173.517 173.517 174.145 -0.628 RESID 31 (V): CA 61.509 61.509 60.309 1.200 RESID 31 (V): CB 35.184 35.184 33.862 1.322 RESID 31 (V): H 7.643 7.643 7.975 -0.332 RESID 32 (F): N 124.288 124.288 123.825 0.463 RESID 32 (F): HA 5.579 5.579 5.622 -0.043 RESID 32 (F): C 174.810 174.810 174.490 0.320 RESID 32 (F): CA 55.239 55.239 55.890 -0.651 RESID 32 (F): CB 44.416 44.416 43.837 0.579 RESID 32 (F): H 8.907 8.907 8.800 0.107 RESID 33 (I): N 116.983 116.983 119.205 -2.222 RESID 33 (I): HA 5.442 5.442 5.177 0.265 RESID 33 (I): C 173.651 173.651 173.827 -0.176 RESID 33 (I): CA 59.494 59.494 59.771 -0.277 RESID 33 (I): CB 43.358 43.358 42.009 1.349 RESID 33 (I): H 9.335 9.335 8.699 0.636 RESID 34 (S): N 117.312 117.312 120.344 -3.032 RESID 34 (S): HA 4.461 4.461 4.574 -0.113 RESID 34 (S): C 170.874 170.874 171.900 -1.026 RESID 34 (S): CA 57.403 57.403 57.447 -0.044 RESID 34 (S): CB 66.630 66.630 65.729 0.901 RESID 34 (S): H 8.524 8.524 8.270 0.254 RESID 35 (G): N 107.585 107.585 107.966 -0.381 RESID 35 (G): C 171.975 171.975 172.229 -0.254 RESID 35 (G): CA 45.359 45.359 43.901 1.458 RESID 35 (G): H 7.079 7.079 7.155 -0.076 RESID 36 (S): N 114.672 114.672 117.118 -2.446 RESID 36 (S): HA 3.499 3.499 4.352 -0.853 RESID 36 (S): C 177.350 177.350 176.538 0.812 RESID 36 (S): CA 60.910 60.910 60.569 0.341 RESID 36 (S): CB 62.439 62.439 63.363 -0.924 RESID 36 (S): H 8.875 8.875 8.088 0.787 RESID 37 (F): N 118.700 118.700 117.227 1.473 RESID 37 (F): HA 4.476 4.476 4.489 -0.013 RESID 37 (F): C 175.122 175.122 175.885 -0.763 RESID 37 (F): CA 56.991 56.991 58.603 -1.612 RESID 37 (F): CB 38.121 38.121 38.372 -0.251 RESID 37 (F): H 6.555 6.555 7.330 -0.775 RESID 38 (N): N 120.200 120.200 117.408 2.792 RESID 38 (N): HA 4.989 4.989 4.717 0.272 RESID 38 (N): C 176.279 176.279 174.510 1.769 RESID 38 (N): CA 51.275 51.275 51.754 -0.479 RESID 38 (N): CB 37.258 37.258 39.639 -2.381 RESID 38 (N): H 6.515 6.515 7.004 -0.489 RESID 39 (N): N 117.638 117.638 117.341 0.297 RESID 39 (N): HA 4.354 4.354 4.431 -0.077 RESID 39 (N): C 173.003 173.003 174.947 -1.944 RESID 39 (N): CA 54.843 54.843 54.592 0.251 RESID 39 (N): CB 37.196 37.196 37.378 -0.182 RESID 39 (N): H 7.890 7.890 7.323 0.567 RESID 40 (W): N 114.019 114.019 113.943 0.076 RESID 40 (W): HA 4.188 4.188 4.169 0.019 RESID 40 (W): C 177.846 177.846 176.611 1.235 RESID 40 (W): CA 57.367 57.367 58.194 -0.827 RESID 40 (W): CB 24.803 24.803 26.356 -1.553 RESID 40 (W): H 8.359 8.359 8.042 0.317 RESID 41 (S): N 114.771 114.771 115.277 -0.506 RESID 41 (S): HA 4.101 4.101 4.431 -0.330 RESID 41 (S): C 174.912 174.912 175.059 -0.147 RESID 41 (S): CA 61.121 61.121 60.509 0.612 RESID 41 (S): CB 64.278 64.278 64.122 0.156 RESID 41 (S): H 7.723 7.723 7.837 -0.114 RESID 42 (T): N 110.598 110.598 115.263 -4.665 RESID 42 (T): HA 4.619 4.619 4.472 0.147 RESID 42 (T): C 173.710 173.710 173.312 0.398 RESID 42 (T): CA 59.875 59.875 60.191 -0.316 RESID 42 (T): CB 71.080 71.080 70.815 0.265 RESID 42 (T): H 7.033 7.033 7.983 -0.950 RESID 43 (K): HA 4.798 4.798 4.712 0.086 RESID 43 (K): CA 55.182 55.182 55.084 0.098 RESID 43 (K): CB 33.180 33.180 32.735 0.445 RESID 44 (I): N 128.159 128.159 125.847 2.312 RESID 44 (I): HA 4.665 4.665 4.382 0.283 RESID 44 (I): CA 58.649 58.649 59.655 -1.006 RESID 44 (I): CB 40.546 40.546 38.785 1.760 RESID 44 (I): H 9.723 9.723 8.189 1.534 RESID 45 (P): HA 4.326 4.326 4.701 -0.375 RESID 45 (P): C 176.008 176.008 176.225 -0.217 RESID 45 (P): CA 63.150 63.150 62.441 0.710 RESID 45 (P): CB 32.071 32.071 32.267 -0.197 RESID 46 (L): N 122.618 122.618 125.678 -3.060 RESID 46 (L): HA 4.524 4.524 4.352 0.172 RESID 46 (L): CA 55.779 55.779 54.399 1.380 RESID 46 (L): CB 42.887 42.887 42.561 0.326 RESID 46 (L): H 8.210 8.210 8.388 -0.178 RESID 47 (I): N 119.997 119.997 126.841 -6.844 RESID 47 (I): HA 4.386 4.386 3.988 0.398 RESID 47 (I): C 175.817 175.817 176.206 -0.389 RESID 47 (I): CA 59.462 59.462 61.219 -1.757 RESID 47 (I): CB 39.566 39.566 37.283 2.283 RESID 47 (I): H 8.719 8.719 8.107 0.612 RESID 48 (K): N 127.735 127.735 129.198 -1.463 RESID 48 (K): HA 3.938 3.938 3.956 -0.018 RESID 48 (K): C 176.291 176.291 175.411 0.880 RESID 48 (K): CA 56.688 56.688 56.131 0.557 RESID 48 (K): CB 32.749 32.749 32.784 -0.035 RESID 48 (K): H 8.656 8.656 8.464 0.192 RESID 49 (S): N 122.161 122.161 119.823 2.338 RESID 49 (S): HA 4.395 4.395 4.399 -0.004 RESID 49 (S): C 173.923 173.923 174.626 -0.703 RESID 49 (S): CA 56.646 56.646 56.158 0.488 RESID 49 (S): CB 63.123 63.123 64.328 -1.205 RESID 49 (S): H 8.629 8.629 8.320 0.309 RESID 50 (H): HA 4.065 4.065 4.558 -0.493 RESID 50 (H): CA 58.070 58.070 58.092 -0.022 RESID 50 (H): CB 27.571 27.571 29.933 -2.362 RESID 51 (N): HA 4.731 4.731 4.763 -0.032 RESID 51 (N): CA 53.837 53.837 53.989 -0.152 RESID 51 (N): CB 39.159 39.159 39.905 -0.746 RESID 52 (D): N 119.232 119.232 116.892 2.340 RESID 52 (D): HA 4.982 4.982 4.666 0.316 RESID 52 (D): C 174.161 174.161 174.525 -0.364 RESID 52 (D): CA 53.613 53.613 53.386 0.227 RESID 52 (D): CB 43.595 43.595 43.459 0.136 RESID 52 (D): H 8.011 8.011 7.632 0.379 RESID 53 (F): N 118.122 118.122 119.101 -0.979 RESID 53 (F): HA 5.186 5.186 4.760 0.426 RESID 53 (F): C 175.296 175.296 175.614 -0.318 RESID 53 (F): CA 57.446 57.446 58.865 -1.419 RESID 53 (F): CB 41.963 41.963 40.362 1.601 RESID 53 (F): H 8.516 8.516 8.300 0.216 RESID 54 (V): N 118.602 118.602 115.532 3.070 RESID 54 (V): HA 5.337 5.337 5.445 -0.108 RESID 54 (V): CA 60.386 60.386 59.594 0.792 RESID 54 (V): CB 36.684 36.684 35.905 0.779 RESID 54 (V): H 9.350 9.350 9.010 0.340 RESID 55 (A): HA 4.728 4.728 4.896 -0.168 RESID 55 (A): C 174.798 174.798 175.439 -0.641 RESID 55 (A): CA 50.792 50.792 50.854 -0.062 RESID 55 (A): CB 21.382 21.382 22.467 -1.085 RESID 56 (I): N 121.147 121.147 124.652 -3.505 RESID 56 (I): HA 4.543 4.543 4.264 0.279 RESID 56 (I): C 175.528 175.528 175.698 -0.170 RESID 56 (I): CA 60.901 60.901 60.843 0.059 RESID 56 (I): CB 38.343 38.343 37.450 0.893 RESID 56 (I): H 8.218 8.218 8.563 -0.345 RESID 57 (L): N 127.262 127.262 128.418 -1.156 RESID 57 (L): HA 4.529 4.529 4.481 0.048 RESID 57 (L): C 175.136 175.136 176.300 -1.164 RESID 57 (L): CA 52.714 52.714 53.856 -1.142 RESID 57 (L): CB 45.291 45.291 43.417 1.874 RESID 57 (L): H 8.808 8.808 8.811 -0.003 RESID 58 (D): N 124.321 124.321 119.579 4.742 RESID 58 (D): HA 4.650 4.650 4.741 -0.091 RESID 58 (D): C 174.919 174.919 174.329 0.590 RESID 58 (D): CA 52.987 52.987 52.963 0.024 RESID 58 (D): CB 39.673 39.673 40.281 -0.607 RESID 58 (D): H 8.593 8.593 8.341 0.252 RESID 59 (L): N 123.969 123.969 123.305 0.664 RESID 59 (L): HA 4.572 4.572 4.727 -0.155 RESID 59 (L): C 175.046 175.046 175.150 -0.104 RESID 59 (L): CA 50.964 50.964 50.705 0.259 RESID 59 (L): CB 42.953 42.953 42.459 0.493 RESID 59 (L): H 7.685 7.685 7.832 -0.147 RESID 60 (P): HA 4.628 4.628 4.306 0.322 RESID 60 (P): C 175.565 175.565 176.010 -0.445 RESID 60 (P): CA 61.577 61.577 64.398 -2.821 RESID 60 (P): CB 32.705 32.705 32.548 0.157 RESID 61 (E): N 119.228 119.228 118.792 0.436 RESID 61 (E): HA 3.887 3.887 4.360 -0.473 RESID 61 (E): C 176.144 176.144 174.926 1.218 RESID 61 (E): CA 57.488 57.488 56.304 1.184 RESID 61 (E): CB 30.276 30.276 30.852 -0.576 RESID 61 (E): H 8.507 8.507 8.125 0.382 RESID 62 (G): N 111.560 111.560 114.604 -3.044 RESID 62 (G): C 171.300 171.300 172.239 -0.939 RESID 62 (G): CA 43.532 43.532 45.626 -2.094 RESID 62 (G): H 8.831 8.831 8.489 0.342 RESID 63 (E): N 119.060 119.060 122.952 -3.892 RESID 63 (E): HA 4.857 4.857 4.873 -0.016 RESID 63 (E): C 175.572 175.572 174.620 0.952 RESID 63 (E): CA 54.917 54.917 54.891 0.026 RESID 63 (E): CB 31.372 31.372 31.867 -0.495 RESID 63 (E): H 8.015 8.015 8.121 -0.106 RESID 64 (H): N 121.537 121.537 122.249 -0.712 RESID 64 (H): HA 4.852 4.852 4.929 -0.077 RESID 64 (H): C 174.629 174.629 173.595 1.034 RESID 64 (H): CA 55.046 55.046 54.699 0.347 RESID 64 (H): CB 34.139 34.139 33.738 0.401 RESID 64 (H): H 8.832 8.832 9.632 -0.800 RESID 65 (Q): N 121.618 121.618 119.307 2.311 RESID 65 (Q): HA 5.705 5.705 5.115 0.590 RESID 65 (Q): C 176.317 176.317 176.136 0.181 RESID 65 (Q): CA 53.957 53.957 55.230 -1.273 RESID 65 (Q): CB 32.362 32.362 31.698 0.664 RESID 65 (Q): H 8.684 8.684 8.923 -0.239 RESID 66 (Y): N 116.465 116.465 116.236 0.229 RESID 66 (Y): HA 5.317 5.317 5.082 0.235 RESID 66 (Y): C 171.716 171.716 172.776 -1.060 RESID 66 (Y): CA 56.868 56.868 56.599 0.270 RESID 66 (Y): CB 41.007 41.007 41.046 -0.039 RESID 66 (Y): H 8.943 8.943 9.441 -0.498 RESID 67 (K): N 119.934 119.934 118.024 1.910 RESID 67 (K): HA 4.524 4.524 5.046 -0.522 RESID 67 (K): C 173.050 173.050 174.437 -1.387 RESID 67 (K): CA 57.695 57.695 54.479 3.216 RESID 67 (K): CB 36.637 36.637 37.381 -0.744 RESID 67 (K): H 9.087 9.087 8.286 0.801 RESID 68 (F): N 120.459 120.459 118.613 1.846 RESID 68 (F): HA 5.512 5.512 5.072 0.440 RESID 68 (F): C 173.807 173.807 174.762 -0.955 RESID 68 (F): CA 57.137 57.137 56.417 0.720 RESID 68 (F): CB 40.781 40.781 42.128 -1.347 RESID 68 (F): H 7.962 7.962 8.124 -0.162 RESID 69 (F): N 125.179 125.179 123.276 1.903 RESID 69 (F): HA 4.716 4.716 5.119 -0.403 RESID 69 (F): C 174.473 174.473 173.483 0.990 RESID 69 (F): CA 56.297 56.297 56.172 0.125 RESID 69 (F): CB 40.746 40.746 41.983 -1.237 RESID 69 (F): H 8.836 8.836 8.553 0.283 RESID 70 (V): N 127.072 127.072 126.180 0.892 RESID 70 (V): HA 4.389 4.389 4.851 -0.462 RESID 70 (V): C 175.646 175.646 176.058 -0.412 RESID 70 (V): CA 60.703 60.703 58.888 1.815 RESID 70 (V): CB 33.685 33.685 33.504 0.181 RESID 70 (V): H 8.750 8.750 7.972 0.778 RESID 71 (D): N 129.004 129.004 128.697 0.307 RESID 71 (D): HA 4.281 4.281 4.199 0.082 RESID 71 (D): C 176.141 176.141 176.273 -0.132 RESID 71 (D): CA 55.751 55.751 55.259 0.492 RESID 71 (D): CB 39.670 39.670 39.997 -0.327 RESID 71 (D): H 8.968 8.968 8.684 0.284 RESID 72 (G): N 100.892 100.892 104.731 -3.839 RESID 72 (G): C 173.156 173.156 173.572 -0.416 RESID 72 (G): CA 45.467 45.467 45.367 0.100 RESID 72 (G): H 7.532 7.532 8.265 -0.733 RESID 73 (Q): N 117.670 117.670 116.820 0.850 RESID 73 (Q): HA 4.521 4.521 4.450 0.071 RESID 73 (Q): C 174.015 174.015 174.402 -0.387 RESID 73 (Q): CA 53.315 53.315 53.371 -0.056 RESID 73 (Q): CB 31.897 31.897 32.069 -0.172 RESID 73 (Q): H 6.972 6.972 7.171 -0.199 RESID 74 (W): N 124.138 124.138 121.610 2.528 RESID 74 (W): HA 5.693 5.693 5.128 0.565 RESID 74 (W): C 177.147 177.147 176.928 0.219 RESID 74 (W): CA 57.020 57.020 56.553 0.467 RESID 74 (W): CB 30.432 30.432 30.612 -0.180 RESID 74 (W): H 8.989 8.989 8.421 0.568 RESID 75 (V): N 123.056 123.056 120.584 2.472 RESID 75 (V): HA 4.940 4.940 4.840 0.100 RESID 75 (V): C 172.513 172.513 174.065 -1.552 RESID 75 (V): CA 61.024 61.024 59.654 1.370 RESID 75 (V): CB 36.364 36.364 35.403 0.961 RESID 75 (V): H 9.824 9.824 8.461 1.363 RESID 76 (H): N 120.174 120.174 119.890 0.284 RESID 76 (H): HA 5.581 5.581 5.223 0.358 RESID 76 (H): C 173.141 173.141 174.115 -0.974 RESID 76 (H): CA 54.214 54.214 53.691 0.524 RESID 76 (H): CB 32.942 32.942 32.730 0.212 RESID 76 (H): H 7.732 7.732 8.466 -0.734 RESID 77 (D): N 121.468 121.468 119.968 1.500 RESID 77 (D): HA 5.148 5.148 4.939 0.209 RESID 77 (D): C 177.178 177.178 175.512 1.666 RESID 77 (D): CA 50.586 50.586 50.836 -0.250 RESID 77 (D): CB 42.265 42.265 41.800 0.465 RESID 77 (D): H 10.724 10.724 8.550 2.174 RESID 78 (P): HA 4.561 4.561 4.499 0.062 RESID 78 (P): C 177.474 177.474 177.227 0.247 RESID 78 (P): CA 64.070 64.070 64.040 0.030 RESID 78 (P): CB 32.341 32.341 32.354 -0.013 RESID 79 (S): N 116.156 116.156 113.472 2.684 RESID 79 (S): HA 4.516 4.516 4.516 0.000 RESID 79 (S): C 173.815 173.815 174.914 -1.099 RESID 79 (S): CA 59.325 59.325 58.744 0.581 RESID 79 (S): CB 63.859 63.859 63.733 0.126 RESID 79 (S): H 8.891 8.891 8.171 0.721 RESID 80 (E): N 122.460 122.460 120.951 1.509 RESID 80 (E): HA 5.007 5.007 4.698 0.309 RESID 80 (E): CA 53.408 53.408 53.841 -0.433 RESID 80 (E): CB 30.595 30.595 30.951 -0.356 RESID 80 (E): H 7.367 7.367 7.965 -0.598 RESID 81 (P): HA 4.481 4.481 4.575 -0.094 RESID 81 (P): C 177.067 177.067 176.009 1.058 RESID 81 (P): CA 63.751 63.751 63.104 0.647 RESID 81 (P): CB 32.526 32.526 32.360 0.166 RESID 82 (V): N 114.124 114.124 117.484 -3.360 RESID 82 (V): HA 5.595 5.595 5.033 0.562 RESID 82 (V): C 175.730 175.730 174.864 0.866 RESID 82 (V): CA 58.539 58.539 59.140 -0.601 RESID 82 (V): CB 36.666 36.666 35.106 1.560 RESID 82 (V): H 8.192 8.192 8.038 0.154 RESID 83 (V): N 117.870 117.870 119.502 -1.632 RESID 83 (V): HA 4.441 4.441 4.723 -0.282 RESID 83 (V): C 172.570 172.570 174.730 -2.160 RESID 83 (V): CA 59.813 59.813 59.569 0.244 RESID 83 (V): CB 35.576 35.576 35.207 0.369 RESID 83 (V): H 8.911 8.911 8.698 0.213 RESID 84 (T): N 120.137 120.137 116.845 3.292 RESID 84 (T): HA 4.783 4.783 4.880 -0.097 RESID 84 (T): C 175.257 175.257 174.195 1.062 RESID 84 (T): CA 61.934 61.934 61.541 0.392 RESID 84 (T): CB 68.748 68.748 69.482 -0.734 RESID 84 (T): H 8.228 8.228 8.046 0.182 RESID 85 (S): N 125.178 125.178 120.819 4.359 RESID 85 (S): HA 4.552 4.552 4.451 0.101 RESID 85 (S): C 176.875 176.875 176.281 0.594 RESID 85 (S): CA 57.286 57.286 58.174 -0.888 RESID 85 (S): CB 66.744 66.744 64.468 2.276 RESID 85 (S): H 9.641 9.641 8.428 1.213 RESID 86 (Q): N 121.080 121.080 122.267 -1.187 RESID 86 (Q): HA 4.113 4.113 4.085 0.028 RESID 86 (Q): C 176.393 176.393 176.885 -0.492 RESID 86 (Q): CA 58.290 58.290 58.448 -0.158 RESID 86 (Q): CB 28.443 28.443 28.221 0.222 RESID 86 (Q): H 9.379 9.379 8.874 0.505 RESID 87 (L): N 117.582 117.582 118.718 -1.136 RESID 87 (L): HA 4.290 4.290 4.252 0.038 RESID 87 (L): C 175.023 175.023 177.098 -2.075 RESID 87 (L): CA 54.320 54.320 55.099 -0.779 RESID 87 (L): CB 44.277 44.277 42.607 1.670 RESID 87 (L): H 7.352 7.352 7.605 -0.253 RESID 88 (G): N 106.852 106.852 106.218 0.634 RESID 88 (G): C 174.437 174.437 173.569 0.868 RESID 88 (G): CA 44.892 44.892 44.979 -0.087 RESID 88 (G): H 7.942 7.942 7.894 0.048 RESID 89 (T): N 109.212 109.212 112.193 -2.981 RESID 89 (T): HA 4.520 4.520 4.395 0.125 RESID 89 (T): C 172.232 172.232 174.142 -1.910 RESID 89 (T): CA 58.639 58.639 60.454 -1.815 RESID 89 (T): CB 70.922 70.922 69.795 1.127 RESID 89 (T): H 7.086 7.086 7.543 -0.457 RESID 90 (I): N 121.192 121.192 126.888 -5.696 RESID 90 (I): HA 4.346 4.346 4.755 -0.409 RESID 90 (I): CA 60.578 60.578 59.844 0.734 RESID 90 (I): CB 38.022 38.022 36.461 1.561 RESID 90 (I): H 8.529 8.529 8.524 0.005 RESID 91 (N): N 123.832 123.832 125.303 -1.471 RESID 91 (N): HA 5.331 5.331 5.033 0.298 RESID 91 (N): C 175.606 175.606 174.231 1.375 RESID 91 (N): CA 50.679 50.679 51.477 -0.798 RESID 91 (N): CB 42.029 42.029 41.699 0.330 RESID 91 (N): H 8.813 8.813 8.414 0.399 RESID 92 (N): N 114.977 114.977 116.673 -1.696 RESID 92 (N): HA 5.730 5.730 5.144 0.586 RESID 92 (N): C 173.714 173.714 173.268 0.446 RESID 92 (N): CA 54.557 54.557 52.936 1.621 RESID 92 (N): CB 42.275 42.275 41.091 1.184 RESID 92 (N): H 8.693 8.693 8.625 0.068 RESID 93 (L): N 120.049 120.049 123.977 -3.928 RESID 93 (L): HA 5.339 5.339 5.148 0.191 RESID 93 (L): C 175.937 175.937 175.167 0.770 RESID 93 (L): CA 53.394 53.394 54.268 -0.874 RESID 93 (L): CB 47.237 47.237 45.087 2.150 RESID 93 (L): H 7.589 7.589 8.313 -0.724 RESID 94 (I): N 124.644 124.644 126.375 -1.731 RESID 94 (I): HA 4.893 4.893 4.604 0.289 RESID 94 (I): C 172.070 172.070 173.804 -1.734 RESID 94 (I): CA 59.250 59.250 59.837 -0.587 RESID 94 (I): CB 42.095 42.095 42.159 -0.064 RESID 94 (I): H 9.266 9.266 9.377 -0.111 RESID 95 (H): N 126.857 126.857 126.073 0.784 RESID 95 (H): HA 5.137 5.137 5.229 -0.092 RESID 95 (H): C 174.569 174.569 174.481 0.088 RESID 95 (H): CA 54.357 54.357 53.944 0.413 RESID 95 (H): CB 31.183 31.183 32.623 -1.440 RESID 95 (H): H 8.704 8.704 8.444 0.260 RESID 96 (V): N 128.553 128.553 122.151 6.402 RESID 96 (V): HA 4.149 4.149 4.380 -0.231 RESID 96 (V): C 175.533 175.533 174.954 0.579 RESID 96 (V): CA 62.493 62.493 61.464 1.029 RESID 96 (V): CB 32.371 32.371 34.222 -1.851 RESID 96 (V): H 9.101 9.101 9.071 0.030 RESID 97 (K): N 128.639 128.639 125.300 3.339 RESID 97 (K): HA 4.581 4.581 4.588 -0.007 RESID 97 (K): C 176.045 176.045 174.965 1.080 RESID 97 (K): CA 55.149 55.149 54.714 0.435 RESID 97 (K): CB 34.664 34.664 35.681 -1.017 RESID 97 (K): H 8.715 8.715 8.537 0.178 RESID 98 (K): N 122.779 122.779 124.243 -1.464 RESID 98 (K): HA 4.150 4.150 4.392 -0.242 RESID 98 (K): C 176.953 176.953 177.316 -0.363 RESID 98 (K): CA 57.297 57.297 55.831 1.466 RESID 98 (K): CB 32.857 32.857 31.930 0.927 RESID 98 (K): H 8.736 8.736 8.876 -0.140 RESID 99 (S): N 116.779 116.779 122.394 -5.615 RESID 99 (S): HA 4.378 4.378 4.263 0.115 RESID 99 (S): C 174.365 174.365 174.882 -0.517 RESID 99 (S): CA 58.599 58.599 61.053 -2.454 RESID 99 (S): CB 63.763 63.763 63.083 0.680 RESID 99 (S): H 8.394 8.394 8.708 -0.314 RESID 100 (D): N 122.456 122.456 120.912 1.544 RESID 100 (D): HA 4.542 4.542 4.528 0.014 RESID 100 (D): C 175.829 175.829 177.808 -1.979 RESID 100 (D): CA 54.888 54.888 55.985 -1.097 RESID 100 (D): CB 40.971 40.971 40.762 0.209 RESID 100 (D): H 8.289 8.289 8.049 0.240 RESID 101 (F): N 118.610 118.610 118.980 -0.370 RESID 101 (F): HA 4.605 4.605 4.327 0.278 RESID 101 (F): C 175.336 175.336 176.139 -0.803 RESID 101 (F): CA 57.475 57.475 59.729 -2.254 RESID 101 (F): CB 39.632 39.632 39.997 -0.365 RESID 101 (F): H 7.920 7.920 7.648 0.272 RESID 102 (E): N 122.036 122.036 119.137 2.899 RESID 102 (E): HA 4.210 4.210 4.369 -0.159 RESID 102 (E): CA 56.356 56.356 55.732 0.624 RESID 102 (E): CB 30.629 30.629 29.208 1.421 RESID 102 (E): H 8.133 8.133 7.745 0.388 RESID 103 (V): N 120.634 120.634 120.560 0.074 RESID 103 (V): HA 4.050 4.050 4.131 -0.081 RESID 103 (V): CA 61.837 61.837 62.611 -0.774 RESID 103 (V): CB 33.191 33.191 32.464 0.727 RESID 103 (V): H 7.929 7.929 7.347 0.582 RESID 104 (F): N 124.373 124.373 124.319 0.054 RESID 104 (F): HA 4.727 4.727 4.564 0.163 RESID 104 (F): C 174.547 174.547 176.089 -1.542 RESID 104 (F): CA 57.194 57.194 58.516 -1.322 RESID 104 (F): CB 39.987 39.987 39.913 0.074 RESID 104 (F): H 8.343 8.343 8.560 -0.217 N HA C CA CB H RESID 3 (M): -3.059 -0.158 0.841 0.363 1.418 0.526 RESID 4 (G): -1.283 ----- 0.321 -0.276 ----- -0.278 RESID 5 (I): -0.341 -0.133 0.833 0.160 -1.037 0.339 RESID 6 (R): -1.607 -0.157 1.107 0.079 0.804 -0.073 RESID 7 (N): -1.715 -0.242 ----- 0.137 -1.399 -0.177 RESID 8 (S): -2.370 -0.256 0.988 0.751 0.059 -0.521 RESID 9 (D): -0.358 -0.160 0.811 0.991 0.239 -0.031 RESID 10 (S): -2.440 -0.226 0.462 0.978 0.703 -0.087 RESID 11 (V): -2.743 0.007 0.036 -0.486 1.067 -0.298 RESID 12 (K): -2.470 ----- ----- 0.758 -0.148 -0.089 RESID 13 (P): ----- -0.026 1.006 0.374 0.358 ----- RESID 14 (T): 2.383 0.121 0.370 -1.223 0.899 0.077 RESID 15 (Q): 0.452 -0.163 -0.092 0.978 -1.388 0.091 RESID 16 (Q): 4.602 0.145 -0.886 -1.431 1.284 0.014 RESID 17 (A): 1.009 0.195 -0.626 -0.184 1.303 0.530 RESID 18 (R): -3.714 0.379 -0.640 -0.973 0.769 0.126 RESID 19 (P): ----- 0.201 -0.094 0.646 -0.234 ----- RESID 20 (T): 4.310 -0.302 -0.523 1.805 -0.336 0.940 RESID 21 (V): -0.864 -0.292 0.554 0.955 -0.989 0.072 RESID 22 (I): 1.297 -0.155 -0.633 -0.605 -0.621 -0.093 RESID 23 (R): -0.866 0.431 -0.824 -0.880 1.051 0.010 RESID 24 (W): -3.049 0.150 3.721 -0.295 -0.098 0.020 RESID 25 (S): 1.986 0.498 ----- 1.395 0.510 0.933 RESID 26 (E): ----- -0.025 0.167 -1.492 -1.826 ----- RESID 27 (G): 1.591 ----- -1.341 -0.559 ----- -0.171 RESID 28 (G): -1.543 ----- -2.200 -0.364 ----- 0.021 RESID 29 (K): 3.760 0.162 0.790 1.001 0.611 1.787 RESID 30 (E): 1.652 -0.157 -0.369 0.935 1.020 0.847 RESID 31 (V): 2.169 -0.169 -0.628 1.200 1.322 -0.332 RESID 32 (F): 0.463 -0.043 0.320 -0.651 0.579 0.107 RESID 33 (I): -2.222 0.265 -0.176 -0.277 1.349 0.636 RESID 34 (S): -3.032 -0.113 -1.026 -0.044 0.901 0.254 RESID 35 (G): -0.381 ----- -0.254 1.458 ----- -0.076 RESID 36 (S): -2.446 -0.853 0.812 0.341 -0.924 0.787 RESID 37 (F): 1.473 -0.013 -0.763 -1.612 -0.251 -0.775 RESID 38 (N): 2.792 0.272 1.769 -0.479 -2.381 -0.489 RESID 39 (N): 0.297 -0.077 -1.944 0.251 -0.182 0.567 RESID 40 (W): 0.076 0.019 1.235 -0.827 -1.553 0.317 RESID 41 (S): -0.506 -0.330 -0.147 0.612 0.156 -0.114 RESID 42 (T): -4.665 0.147 0.398 -0.316 0.265 -0.950 RESID 43 (K): ----- 0.086 ----- 0.098 0.445 ----- RESID 44 (I): 2.312 0.283 ----- -1.006 1.760 1.534 RESID 45 (P): ----- -0.375 -0.217 0.710 -0.197 ----- RESID 46 (L): -3.060 0.172 ----- 1.380 0.326 -0.178 RESID 47 (I): -6.844 0.398 -0.389 -1.757 2.283 0.612 RESID 48 (K): -1.463 -0.018 0.880 0.557 -0.035 0.192 RESID 49 (S): 2.338 -0.004 -0.703 0.488 -1.205 0.309 RESID 50 (H): ----- -0.493 ----- -0.022 -2.362 ----- RESID 51 (N): ----- -0.032 ----- -0.152 -0.746 ----- RESID 52 (D): 2.340 0.316 -0.364 0.227 0.136 0.379 RESID 53 (F): -0.979 0.426 -0.318 -1.419 1.601 0.216 RESID 54 (V): 3.070 -0.108 ----- 0.792 0.779 0.340 RESID 55 (A): ----- -0.168 -0.641 -0.062 -1.085 ----- RESID 56 (I): -3.505 0.279 -0.170 0.059 0.893 -0.345 RESID 57 (L): -1.156 0.048 -1.164 -1.142 1.874 -0.003 RESID 58 (D): 4.742 -0.091 0.590 0.024 -0.607 0.252 RESID 59 (L): 0.664 -0.155 -0.104 0.259 0.493 -0.147 RESID 60 (P): ----- 0.322 -0.445 -2.821 0.157 ----- RESID 61 (E): 0.436 -0.473 1.218 1.184 -0.576 0.382 RESID 62 (G): -3.044 ----- -0.939 -2.094 ----- 0.342 RESID 63 (E): -3.892 -0.016 0.952 0.026 -0.495 -0.106 RESID 64 (H): -0.712 -0.077 1.034 0.347 0.401 -0.800 RESID 65 (Q): 2.311 0.590 0.181 -1.273 0.664 -0.239 RESID 66 (Y): 0.229 0.235 -1.060 0.270 -0.039 -0.498 RESID 67 (K): 1.910 -0.522 -1.387 3.216 -0.744 0.801 RESID 68 (F): 1.846 0.440 -0.955 0.720 -1.347 -0.162 RESID 69 (F): 1.903 -0.403 0.990 0.125 -1.237 0.283 RESID 70 (V): 0.892 -0.462 -0.412 1.815 0.181 0.778 RESID 71 (D): 0.307 0.082 -0.132 0.492 -0.327 0.284 RESID 72 (G): -3.839 ----- -0.416 0.100 ----- -0.733 RESID 73 (Q): 0.850 0.071 -0.387 -0.056 -0.172 -0.199 RESID 74 (W): 2.528 0.565 0.219 0.467 -0.180 0.568 RESID 75 (V): 2.472 0.100 -1.552 1.370 0.961 1.363 RESID 76 (H): 0.284 0.358 -0.974 0.524 0.212 -0.734 RESID 77 (D): 1.500 0.209 1.666 -0.250 0.465 2.174 RESID 78 (P): ----- 0.062 0.247 0.030 -0.013 ----- RESID 79 (S): 2.684 0.000 -1.099 0.581 0.126 0.721 RESID 80 (E): 1.509 0.309 ----- -0.433 -0.356 -0.598 RESID 81 (P): ----- -0.094 1.058 0.647 0.166 ----- RESID 82 (V): -3.360 0.562 0.866 -0.601 1.560 0.154 RESID 83 (V): -1.632 -0.282 -2.160 0.244 0.369 0.213 RESID 84 (T): 3.292 -0.097 1.062 0.392 -0.734 0.182 RESID 85 (S): 4.359 0.101 0.594 -0.888 2.276 1.213 RESID 86 (Q): -1.187 0.028 -0.492 -0.158 0.222 0.505 RESID 87 (L): -1.136 0.038 -2.075 -0.779 1.670 -0.253 RESID 88 (G): 0.634 ----- 0.868 -0.087 ----- 0.048 RESID 89 (T): -2.981 0.125 -1.910 -1.815 1.127 -0.457 RESID 90 (I): -5.696 -0.409 ----- 0.734 1.561 0.005 RESID 91 (N): -1.471 0.298 1.375 -0.798 0.330 0.399 RESID 92 (N): -1.696 0.586 0.446 1.621 1.184 0.068 RESID 93 (L): -3.928 0.191 0.770 -0.874 2.150 -0.724 RESID 94 (I): -1.731 0.289 -1.734 -0.587 -0.064 -0.111 RESID 95 (H): 0.784 -0.092 0.088 0.413 -1.440 0.260 RESID 96 (V): 6.402 -0.231 0.579 1.029 -1.851 0.030 RESID 97 (K): 3.339 -0.007 1.080 0.435 -1.017 0.178 RESID 98 (K): -1.464 -0.242 -0.363 1.466 0.927 -0.140 RESID 99 (S): -5.615 0.115 -0.517 -2.454 0.680 -0.314 RESID 100 (D): 1.544 0.014 -1.979 -1.097 0.209 0.240 RESID 101 (F): -0.370 0.278 -0.803 -2.254 -0.365 0.272 RESID 102 (E): 2.899 -0.159 ----- 0.624 1.421 0.388 RESID 103 (V): 0.074 -0.081 ----- -0.774 0.727 0.582 RESID 104 (F): 0.054 0.163 -1.542 -1.322 0.074 -0.217 DATA CS_STAT_INFO N RMS: 2.772 ppm Count: 92 Average Difference: 0.233 +/- 2.777 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 108 Average Difference: -0.001 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 1.032 ppm Count: 90 Average Difference: 0.068 +/- 1.036 ppm DATA CS_STAT_INFO CA RMS: 1.001 ppm Count: 103 Average Difference: -0.001 +/- 1.006 ppm DATA CS_STAT_INFO CB RMS: 1.023 ppm Count: 96 Average Difference: -0.182 +/- 1.012 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 92 Average Difference: -0.138 +/- 0.557 ppm